REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vnc_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVTPIPLPKI DEPEEYNTNY ILFWNHVGLE LNRVTHTVGG PLTGPPLSAR DATA SEQUENCE ALGMLHLAIH DAYFSICPPT DFTTFLSPDT ENAAYRLPSP NGANDARQAV DATA SEQUENCE AGAALKMLSS LYMKPVEQPN PNPGANISDN AYAQLGLVLD RSVLEAPGGV DATA SEQUENCE DRESASFMFG EDVADVFFAL LNDPRGASQE GYHPTPGRYK FDDEPTHPVV DATA SEQUENCE LIPVDPNNPN GPKMPFRQYH APFYGKTTKR FATQSEHFLA DPPGLRSNAD DATA SEQUENCE ETAEYDDAVR VAIAMGGAQA LNSTKRSPWQ TAQGLYWAYD GSNLIGTPPR DATA SEQUENCE FYNQIVRRIA VTYKKEEDLA NSEVNNADFA RLFALVDVAC TDAGIFSWKE DATA SEQUENCE KWEFEFWRPL SGVRDDGRPD HGDPFWLTLG APATNTNDIP FKPPFPAYPS DATA SEQUENCE GHATFGGAVF QMVRRYYNGR VGTWKDDEPD NIAIDMMISE ELNGVNRDLR DATA SEQUENCE QPYDPTAPIE DQPGIVRTRI VRHFDSAWEL MFENAISRIF LGVHWRFDAA DATA SEQUENCE AARDILIPTT TKDVYAVDNN GATVFQNVED IRYTTRGTRE DEEGLFPIGG DATA SEQUENCE VPLGIEIADE IFNNGLKPTP PEIQPM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.603 174.600 0.005 0.000 1.055 3 S CA 0.000 58.203 58.200 0.005 0.000 1.107 3 S CB 0.000 63.205 63.200 0.009 0.000 0.593 4 V N 3.391 123.309 119.914 0.007 0.000 2.607 4 V HA 0.480 4.587 4.120 -0.022 0.000 0.289 4 V C 0.110 176.205 176.094 0.001 0.000 1.053 4 V CA -0.206 62.098 62.300 0.006 0.000 0.996 4 V CB 1.231 33.061 31.823 0.011 0.000 0.995 4 V HN 0.592 nan 8.190 nan 0.000 0.476 5 T N 6.451 121.003 114.554 -0.004 0.000 2.737 5 T HA 0.275 4.611 4.350 -0.022 0.000 0.296 5 T C -2.324 172.373 174.700 -0.005 0.000 0.922 5 T CA -0.596 61.499 62.100 -0.008 0.000 1.079 5 T CB 0.740 69.598 68.868 -0.017 0.000 0.892 5 T HN 0.517 nan 8.240 nan 0.000 0.514 6 P HA 0.197 nan 4.420 nan 0.000 0.268 6 P C -0.097 177.204 177.300 0.003 0.000 1.205 6 P CA -0.375 62.726 63.100 0.002 0.000 0.771 6 P CB 0.379 32.081 31.700 0.004 0.000 0.858 7 I N 5.349 125.925 120.570 0.010 0.000 2.533 7 I HA 0.087 4.244 4.170 -0.022 0.000 0.284 7 I C -1.831 174.301 176.117 0.026 0.000 1.109 7 I CA -1.655 59.661 61.300 0.027 0.000 1.412 7 I CB 0.308 38.338 38.000 0.051 0.000 1.396 7 I HN 0.181 nan 8.210 nan 0.000 0.543 8 P HA 0.277 nan 4.420 nan 0.000 0.281 8 P C -0.822 176.499 177.300 0.034 0.000 1.286 8 P CA -0.140 62.974 63.100 0.024 0.000 0.772 8 P CB 0.434 32.145 31.700 0.018 0.000 0.862 9 L N 6.119 127.352 121.223 0.017 0.000 2.334 9 L HA 0.484 4.810 4.340 -0.022 0.000 0.277 9 L C -1.512 175.358 176.870 -0.000 0.000 1.075 9 L CA -1.973 52.869 54.840 0.005 0.000 0.804 9 L CB 0.742 42.795 42.059 -0.010 0.000 1.174 9 L HN 0.261 nan 8.230 nan 0.000 0.438 10 P HA 0.166 nan 4.420 nan 0.000 0.276 10 P C -1.319 175.973 177.300 -0.013 0.000 1.244 10 P CA -0.776 62.315 63.100 -0.016 0.000 0.801 10 P CB 0.646 32.326 31.700 -0.032 0.000 1.006 11 K N 1.163 121.556 120.400 -0.012 0.000 2.355 11 K HA 0.310 4.616 4.320 -0.022 0.000 0.270 11 K C -0.086 176.508 176.600 -0.010 0.000 1.003 11 K CA -0.279 56.003 56.287 -0.008 0.000 0.957 11 K CB 0.151 32.644 32.500 -0.012 0.000 0.939 11 K HN 0.293 nan 8.250 nan 0.000 0.482 12 I N 2.043 122.612 120.570 -0.002 0.000 2.440 12 I HA 0.054 4.210 4.170 -0.022 0.000 0.294 12 I C -0.136 175.967 176.117 -0.024 0.000 0.995 12 I CA -0.605 60.695 61.300 0.001 0.000 1.306 12 I CB 1.185 39.203 38.000 0.030 0.000 1.407 12 I HN 0.654 nan 8.210 nan 0.000 0.501 13 D N 6.945 127.335 120.400 -0.017 0.000 2.453 13 D HA 0.212 4.838 4.640 -0.022 0.000 0.223 13 D C -0.226 176.034 176.300 -0.066 0.000 1.183 13 D CA 0.499 54.481 54.000 -0.030 0.000 0.933 13 D CB 0.580 41.378 40.800 -0.002 0.000 1.038 13 D HN 0.524 nan 8.370 nan 0.000 0.513 14 E N 2.230 122.347 120.200 -0.139 0.000 2.378 14 E HA 0.283 4.620 4.350 -0.022 0.000 0.283 14 E C -2.810 173.563 176.600 -0.377 0.000 0.979 14 E CA -1.791 54.425 56.400 -0.306 0.000 0.795 14 E CB 1.763 31.284 29.700 -0.299 0.000 1.221 14 E HN -0.055 nan 8.360 nan 0.000 0.428 15 P HA -0.005 nan 4.420 nan 0.000 0.264 15 P C 0.202 177.335 177.300 -0.279 0.000 1.193 15 P CA 0.273 63.168 63.100 -0.342 0.000 0.763 15 P CB 0.529 32.059 31.700 -0.283 0.000 0.810 16 E N 2.764 122.890 120.200 -0.123 0.000 2.265 16 E HA -0.276 4.061 4.350 -0.022 0.000 0.196 16 E C 1.431 178.034 176.600 0.005 0.000 0.996 16 E CA 0.891 57.249 56.400 -0.070 0.000 0.832 16 E CB -0.307 29.367 29.700 -0.044 0.000 0.756 16 E HN 0.581 nan 8.360 nan 0.000 0.491 17 E N 0.289 120.525 120.200 0.059 0.000 2.118 17 E HA -0.232 4.105 4.350 -0.022 0.000 0.195 17 E C 1.409 178.153 176.600 0.239 0.000 0.992 17 E CA 1.155 57.640 56.400 0.141 0.000 0.804 17 E CB -0.148 29.654 29.700 0.171 0.000 0.741 17 E HN 0.376 nan 8.360 nan 0.000 0.458 18 Y N 1.016 121.315 120.300 -0.002 0.000 2.193 18 Y HA -0.175 4.362 4.550 -0.022 0.000 0.285 18 Y C 1.985 177.883 175.900 -0.004 0.000 1.166 18 Y CA 1.064 59.159 58.100 -0.007 0.000 1.181 18 Y CB -0.651 37.784 38.460 -0.042 0.000 0.976 18 Y HN 0.125 nan 8.280 nan 0.000 0.520 19 N N -0.357 118.429 118.700 0.144 0.000 2.515 19 N HA -0.058 4.669 4.740 -0.022 0.000 0.191 19 N C 1.501 177.067 175.510 0.092 0.000 1.182 19 N CA 1.059 54.169 53.050 0.101 0.000 0.879 19 N CB -0.397 38.103 38.487 0.022 0.000 0.984 19 N HN 0.517 nan 8.380 nan 0.000 0.453 20 T N -3.268 111.339 114.554 0.087 0.000 3.088 20 T HA 0.004 4.341 4.350 -0.022 0.000 0.259 20 T C 0.725 175.487 174.700 0.103 0.000 1.122 20 T CA -0.099 62.039 62.100 0.064 0.000 1.095 20 T CB 0.216 69.123 68.868 0.065 0.000 0.930 20 T HN 0.002 nan 8.240 nan 0.000 0.508 21 N N 0.890 119.667 118.700 0.129 0.000 2.434 21 N HA 0.070 4.796 4.740 -0.022 0.000 0.272 21 N C 0.762 176.373 175.510 0.168 0.000 1.040 21 N CA -0.527 52.602 53.050 0.133 0.000 0.956 21 N CB 1.117 39.710 38.487 0.178 0.000 1.108 21 N HN 0.451 nan 8.380 nan 0.000 0.481 22 Y N 3.894 124.291 120.300 0.161 0.000 2.421 22 Y HA 0.003 4.539 4.550 -0.022 0.000 0.292 22 Y C 1.522 177.612 175.900 0.317 0.000 1.136 22 Y CA 0.461 58.694 58.100 0.223 0.000 1.255 22 Y CB -0.073 38.538 38.460 0.253 0.000 0.991 22 Y HN 0.369 nan 8.280 nan 0.000 0.552 23 I N 0.905 121.478 120.570 0.004 0.000 2.233 23 I HA -0.193 3.963 4.170 -0.022 0.000 0.243 23 I C 2.371 178.526 176.117 0.063 0.000 1.093 23 I CA 1.041 62.391 61.300 0.083 0.000 1.380 23 I CB -1.181 36.817 38.000 -0.003 0.000 1.067 23 I HN 0.385 nan 8.210 nan 0.000 0.413 24 L N -0.360 120.864 121.223 0.003 0.000 2.093 24 L HA -0.218 4.108 4.340 -0.022 0.000 0.208 24 L C 2.633 179.491 176.870 -0.019 0.000 1.085 24 L CA 1.150 55.917 54.840 -0.121 0.000 0.755 24 L CB -0.696 41.299 42.059 -0.106 0.000 0.904 24 L HN 0.119 nan 8.230 nan 0.000 0.435 25 F N 0.111 120.019 119.950 -0.070 0.000 2.095 25 F HA -0.244 4.270 4.527 -0.022 0.000 0.298 25 F C 2.015 177.692 175.800 -0.205 0.000 1.104 25 F CA 1.560 59.456 58.000 -0.173 0.000 1.232 25 F CB -0.449 38.365 39.000 -0.310 0.000 0.987 25 F HN -0.027 nan 8.300 nan 0.000 0.475 26 W N 0.338 121.638 121.300 -0.001 0.000 2.402 26 W HA -0.121 4.526 4.660 -0.022 0.000 0.286 26 W C 2.436 178.839 176.519 -0.192 0.000 1.221 26 W CA 1.096 58.364 57.345 -0.129 0.000 1.257 26 W CB -0.780 28.697 29.460 0.027 0.000 1.120 26 W HN 0.128 nan 8.180 nan 0.000 0.551 27 N N -0.029 118.685 118.700 0.024 0.000 2.084 27 N HA -0.299 4.428 4.740 -0.022 0.000 0.190 27 N C 1.709 177.197 175.510 -0.036 0.000 1.030 27 N CA 2.149 55.212 53.050 0.022 0.000 0.849 27 N CB -0.625 37.758 38.487 -0.173 0.000 1.012 27 N HN 0.221 nan 8.380 nan 0.000 0.423 28 H N -0.548 118.396 119.070 -0.209 0.000 2.353 28 H HA -0.054 4.488 4.556 -0.022 0.000 0.298 28 H C 1.761 176.923 175.328 -0.276 0.000 1.103 28 H CA 2.118 58.026 56.048 -0.234 0.000 1.293 28 H CB -0.401 29.187 29.762 -0.290 0.000 1.372 28 H HN 0.114 nan 8.280 nan 0.000 0.501 29 V N 0.216 119.827 119.914 -0.505 0.000 2.407 29 V HA -0.173 3.933 4.120 -0.022 0.000 0.248 29 V C 2.744 178.684 176.094 -0.257 0.000 1.055 29 V CA 1.750 63.776 62.300 -0.457 0.000 1.049 29 V CB -1.129 30.486 31.823 -0.347 0.000 0.662 29 V HN 0.754 nan 8.190 nan 0.000 0.455 30 G N -0.235 108.488 108.800 -0.129 0.000 2.422 30 G HA2 -0.172 3.774 3.960 -0.022 0.000 0.218 30 G HA3 -0.172 3.774 3.960 -0.022 0.000 0.218 30 G C 1.526 176.376 174.900 -0.083 0.000 1.146 30 G CA 0.700 45.771 45.100 -0.048 0.000 0.769 30 G HN 0.469 nan 8.290 nan 0.000 0.547 31 L N 0.128 121.274 121.223 -0.127 0.000 2.156 31 L HA 0.020 4.347 4.340 -0.022 0.000 0.208 31 L C 2.775 179.539 176.870 -0.176 0.000 1.095 31 L CA 0.756 55.529 54.840 -0.112 0.000 0.770 31 L CB -0.334 41.679 42.059 -0.076 0.000 0.914 31 L HN 0.168 nan 8.230 nan 0.000 0.439 32 E N 0.465 120.478 120.200 -0.311 0.000 2.152 32 E HA -0.114 4.223 4.350 -0.022 0.000 0.192 32 E C 2.364 178.824 176.600 -0.233 0.000 0.983 32 E CA 0.897 57.124 56.400 -0.290 0.000 0.818 32 E CB -0.044 29.427 29.700 -0.382 0.000 0.758 32 E HN 0.499 nan 8.360 nan 0.000 0.467 33 L N 1.484 122.535 121.223 -0.287 0.000 2.141 33 L HA -0.132 4.195 4.340 -0.022 0.000 0.209 33 L C 2.460 179.162 176.870 -0.280 0.000 1.094 33 L CA 0.719 55.294 54.840 -0.441 0.000 0.763 33 L CB -0.466 41.101 42.059 -0.820 0.000 0.908 33 L HN 0.132 nan 8.230 nan 0.000 0.437 34 N N 1.647 120.288 118.700 -0.099 0.000 2.058 34 N HA -0.229 4.497 4.740 -0.022 0.000 0.191 34 N C 2.041 177.632 175.510 0.135 0.000 1.037 34 N CA 1.965 55.064 53.050 0.083 0.000 0.848 34 N CB 0.027 38.548 38.487 0.056 0.000 1.021 34 N HN 0.403 nan 8.380 nan 0.000 0.422 35 R N 0.070 120.576 120.500 0.009 0.000 2.115 35 R HA 0.040 4.367 4.340 -0.022 0.000 0.230 35 R C 2.169 178.460 176.300 -0.015 0.000 1.111 35 R CA 1.077 57.174 56.100 -0.004 0.000 0.976 35 R CB -0.551 29.711 30.300 -0.063 0.000 0.870 35 R HN -0.018 nan 8.270 nan 0.000 0.445 36 V N 0.967 120.845 119.914 -0.061 0.000 2.379 36 V HA -0.196 3.911 4.120 -0.022 0.000 0.245 36 V C 2.437 178.488 176.094 -0.073 0.000 1.044 36 V CA 2.255 64.509 62.300 -0.076 0.000 1.036 36 V CB -0.447 31.308 31.823 -0.113 0.000 0.664 36 V HN 0.538 nan 8.190 nan 0.000 0.453 37 T N -1.050 113.451 114.554 -0.088 0.000 2.881 37 T HA -0.212 4.124 4.350 -0.022 0.000 0.270 37 T C 1.612 176.185 174.700 -0.212 0.000 1.068 37 T CA 1.692 63.721 62.100 -0.120 0.000 1.131 37 T CB -0.296 68.551 68.868 -0.035 0.000 0.871 37 T HN 0.697 nan 8.240 nan 0.000 0.479 38 H N -0.398 118.637 119.070 -0.059 0.000 2.548 38 H HA 0.193 4.736 4.556 -0.022 0.000 0.268 38 H C 2.353 177.622 175.328 -0.097 0.000 0.975 38 H CA 1.272 57.276 56.048 -0.073 0.000 1.195 38 H CB 0.217 29.933 29.762 -0.076 0.000 1.397 38 H HN 0.285 nan 8.280 nan 0.000 0.572 39 T N -0.505 114.036 114.554 -0.022 0.000 2.976 39 T HA -0.047 4.290 4.350 -0.022 0.000 0.257 39 T C 1.991 176.675 174.700 -0.026 0.000 1.051 39 T CA 1.141 63.205 62.100 -0.059 0.000 1.141 39 T CB -0.046 68.780 68.868 -0.071 0.000 0.881 39 T HN 0.343 nan 8.240 nan 0.000 0.461 40 V N -1.108 118.779 119.914 -0.045 0.000 3.650 40 V HA 0.578 4.684 4.120 -0.022 0.000 0.271 40 V C 1.317 177.356 176.094 -0.093 0.000 1.281 40 V CA 0.143 62.411 62.300 -0.053 0.000 1.120 40 V CB -0.914 30.872 31.823 -0.061 0.000 0.856 40 V HN 0.498 nan 8.190 nan 0.000 0.443 41 G N 0.210 108.942 108.800 -0.114 0.000 2.326 41 G HA2 -0.040 3.907 3.960 -0.022 0.000 0.286 41 G HA3 -0.040 3.907 3.960 -0.022 0.000 0.286 41 G C 0.395 175.190 174.900 -0.176 0.000 1.096 41 G CA 0.263 45.281 45.100 -0.136 0.000 1.003 41 G HN 1.244 nan 8.290 nan 0.000 0.503 42 G N -0.002 108.684 108.800 -0.189 0.000 2.606 42 G HA2 0.850 4.796 3.960 -0.022 0.000 0.262 42 G HA3 0.850 4.796 3.960 -0.022 0.000 0.262 42 G C -1.624 173.188 174.900 -0.145 0.000 1.394 42 G CA -0.564 44.412 45.100 -0.208 0.000 1.044 42 G HN 0.363 nan 8.290 nan 0.000 0.553 43 P HA 0.202 nan 4.420 nan 0.000 0.274 43 P C 0.171 177.427 177.300 -0.074 0.000 1.256 43 P CA -0.136 62.932 63.100 -0.053 0.000 0.795 43 P CB 0.769 32.465 31.700 -0.007 0.000 1.038 44 L N -2.823 118.338 121.223 -0.104 0.000 3.678 44 L HA -0.193 4.134 4.340 -0.022 0.000 0.425 44 L C 0.648 177.472 176.870 -0.078 0.000 1.240 44 L CA 0.526 55.303 54.840 -0.105 0.000 0.876 44 L CB -2.822 39.128 42.059 -0.181 0.000 1.766 44 L HN 0.547 nan 8.230 nan 0.000 0.917 45 T N -2.164 112.319 114.554 -0.118 0.000 2.902 45 T HA 0.759 5.096 4.350 -0.022 0.000 0.280 45 T C 0.705 175.449 174.700 0.073 0.000 0.992 45 T CA -0.087 61.906 62.100 -0.177 0.000 1.015 45 T CB 2.143 70.816 68.868 -0.324 0.000 1.044 45 T HN 1.285 nan 8.240 nan 0.000 0.520 46 G N 1.810 110.743 108.800 0.222 0.000 2.692 46 G HA2 -0.014 3.932 3.960 -0.022 0.000 0.686 46 G HA3 -0.014 3.932 3.960 -0.022 0.000 0.686 46 G C -2.075 172.774 174.900 -0.085 0.000 1.243 46 G CA -0.410 44.631 45.100 -0.097 0.000 0.782 46 G HN 0.590 nan 8.290 nan 0.000 0.625 47 P HA -0.033 nan 4.420 nan 0.000 0.215 47 P C -0.736 176.389 177.300 -0.292 0.000 1.157 47 P CA 2.580 65.564 63.100 -0.194 0.000 0.863 47 P CB -0.530 31.216 31.700 0.077 0.000 0.787 48 P HA -0.091 nan 4.420 nan 0.000 0.215 48 P C 2.037 179.058 177.300 -0.464 0.000 1.157 48 P CA 1.312 64.050 63.100 -0.602 0.000 0.863 48 P CB -0.425 30.535 31.700 -1.233 0.000 0.787 49 L N 0.329 121.257 121.223 -0.492 0.000 2.156 49 L HA -0.084 4.242 4.340 -0.022 0.000 0.208 49 L C 2.857 179.631 176.870 -0.160 0.000 1.095 49 L CA 1.783 56.429 54.840 -0.323 0.000 0.770 49 L CB -1.066 40.814 42.059 -0.298 0.000 0.914 49 L HN 0.102 nan 8.230 nan 0.000 0.439 50 S N -0.044 115.585 115.700 -0.118 0.000 2.428 50 S HA -0.058 4.399 4.470 -0.022 0.000 0.230 50 S C 2.096 176.640 174.600 -0.094 0.000 1.014 50 S CA 0.646 58.824 58.200 -0.037 0.000 0.957 50 S CB -0.187 63.046 63.200 0.055 0.000 0.784 50 S HN 0.322 nan 8.310 nan 0.000 0.499 51 A N 2.167 124.880 122.820 -0.180 0.000 1.929 51 A HA 0.103 4.410 4.320 -0.022 0.000 0.216 51 A C 2.306 179.809 177.584 -0.135 0.000 1.176 51 A CA 1.126 53.047 52.037 -0.193 0.000 0.628 51 A CB -0.630 18.237 19.000 -0.222 0.000 0.816 51 A HN 0.546 nan 8.150 nan 0.000 0.444 52 R N -0.332 120.084 120.500 -0.140 0.000 2.092 52 R HA -0.045 4.281 4.340 -0.022 0.000 0.231 52 R C 2.256 178.558 176.300 0.004 0.000 1.119 52 R CA 1.238 57.255 56.100 -0.138 0.000 0.970 52 R CB -0.344 29.905 30.300 -0.084 0.000 0.864 52 R HN 0.427 nan 8.270 nan 0.000 0.440 53 A N 1.066 123.889 122.820 0.005 0.000 1.908 53 A HA -0.135 4.171 4.320 -0.022 0.000 0.218 53 A C 2.129 179.765 177.584 0.087 0.000 1.181 53 A CA 1.206 53.273 52.037 0.050 0.000 0.627 53 A CB -0.456 18.569 19.000 0.043 0.000 0.818 53 A HN 0.336 nan 8.150 nan 0.000 0.445 54 L N -1.023 120.246 121.223 0.076 0.000 2.156 54 L HA -0.025 4.301 4.340 -0.022 0.000 0.208 54 L C 2.799 179.766 176.870 0.162 0.000 1.095 54 L CA 0.786 55.703 54.840 0.129 0.000 0.770 54 L CB -0.754 41.375 42.059 0.117 0.000 0.914 54 L HN 0.477 nan 8.230 nan 0.000 0.439 55 G N 0.087 108.944 108.800 0.095 0.000 2.421 55 G HA2 -0.254 3.692 3.960 -0.022 0.000 0.216 55 G HA3 -0.254 3.692 3.960 -0.022 0.000 0.216 55 G C 1.633 176.653 174.900 0.199 0.000 1.171 55 G CA 0.640 45.821 45.100 0.135 0.000 0.775 55 G HN 0.158 nan 8.290 nan 0.000 0.543 56 M N -0.244 119.497 119.600 0.235 0.000 2.080 56 M HA -0.022 4.445 4.480 -0.022 0.000 0.260 56 M C 2.459 178.725 176.300 -0.057 0.000 1.068 56 M CA 1.186 56.553 55.300 0.111 0.000 1.109 56 M CB -0.462 32.245 32.600 0.179 0.000 1.342 56 M HN 0.276 nan 8.290 nan 0.000 0.405 57 L N -0.103 121.103 121.223 -0.029 0.000 2.013 57 L HA -0.252 4.075 4.340 -0.022 0.000 0.212 57 L C 2.428 179.135 176.870 -0.272 0.000 1.073 57 L CA 2.038 56.789 54.840 -0.149 0.000 0.753 57 L CB -0.925 41.042 42.059 -0.153 0.000 0.890 57 L HN 0.324 nan 8.230 nan 0.000 0.432 58 H N -1.358 117.689 119.070 -0.039 0.000 2.495 58 H HA -0.011 4.532 4.556 -0.023 0.000 0.287 58 H C 2.099 177.361 175.328 -0.111 0.000 1.033 58 H CA 1.170 57.206 56.048 -0.021 0.000 1.307 58 H CB 0.279 30.074 29.762 0.055 0.000 1.401 58 H HN 0.275 nan 8.280 nan 0.000 0.555 59 L N 0.732 121.812 121.223 -0.237 0.000 2.044 59 L HA 0.012 4.339 4.340 -0.022 0.000 0.205 59 L C 2.614 179.011 176.870 -0.788 0.000 1.075 59 L CA 1.529 56.011 54.840 -0.597 0.000 0.747 59 L CB -1.085 40.404 42.059 -0.951 0.000 0.903 59 L HN 0.121 nan 8.230 nan 0.000 0.435 60 A N -0.545 121.820 122.820 -0.758 0.000 1.902 60 A HA -0.189 4.118 4.320 -0.022 0.000 0.217 60 A C 2.300 179.785 177.584 -0.165 0.000 1.181 60 A CA 1.871 53.630 52.037 -0.463 0.000 0.623 60 A CB -0.677 18.173 19.000 -0.250 0.000 0.818 60 A HN 0.420 nan 8.150 nan 0.000 0.443 61 I N -1.507 118.994 120.570 -0.116 0.000 2.252 61 I HA -0.234 3.923 4.170 -0.022 0.000 0.245 61 I C 2.578 178.795 176.117 0.166 0.000 1.102 61 I CA 1.469 62.775 61.300 0.010 0.000 1.385 61 I CB -0.555 37.447 38.000 0.004 0.000 1.064 61 I HN 0.550 nan 8.210 nan 0.000 0.414 62 H N 1.413 120.555 119.070 0.120 0.000 2.267 62 H HA -0.215 4.328 4.556 -0.022 0.000 0.297 62 H C 1.556 177.157 175.328 0.456 0.000 1.080 62 H CA 2.284 58.533 56.048 0.336 0.000 1.278 62 H CB 0.056 29.984 29.762 0.276 0.000 1.365 62 H HN 0.257 nan 8.280 nan 0.000 0.489 63 D N 0.228 120.880 120.400 0.419 0.000 2.219 63 D HA -0.041 4.585 4.640 -0.022 0.000 0.205 63 D C 2.175 178.668 176.300 0.321 0.000 0.970 63 D CA 1.000 55.260 54.000 0.433 0.000 0.851 63 D CB -0.335 40.818 40.800 0.588 0.000 0.943 63 D HN 0.470 nan 8.370 nan 0.000 0.488 64 A N -0.131 122.811 122.820 0.203 0.000 1.873 64 A HA -0.184 4.122 4.320 -0.022 0.000 0.215 64 A C 2.163 179.906 177.584 0.265 0.000 1.186 64 A CA 1.045 53.181 52.037 0.165 0.000 0.616 64 A CB -0.989 18.011 19.000 -0.001 0.000 0.823 64 A HN 0.309 nan 8.150 nan 0.000 0.442 65 Y N -0.491 119.840 120.300 0.051 0.000 2.089 65 Y HA -0.201 4.336 4.550 -0.022 0.000 0.282 65 Y C 1.858 177.671 175.900 -0.145 0.000 1.139 65 Y CA 2.102 60.145 58.100 -0.094 0.000 1.123 65 Y CB -0.476 37.789 38.460 -0.326 0.000 0.980 65 Y HN 0.265 nan 8.280 nan 0.000 0.493 66 F N -0.547 119.529 119.950 0.209 0.000 2.546 66 F HA -0.114 4.399 4.527 -0.023 0.000 0.298 66 F C 2.488 178.321 175.800 0.055 0.000 1.120 66 F CA 1.224 59.284 58.000 0.100 0.000 1.456 66 F CB -0.645 38.428 39.000 0.121 0.000 1.088 66 F HN -0.009 nan 8.300 nan 0.000 0.572 67 S N -0.198 115.643 115.700 0.235 0.000 2.406 67 S HA 0.045 4.501 4.470 -0.022 0.000 0.224 67 S C 2.087 176.710 174.600 0.038 0.000 1.030 67 S CA 0.630 58.952 58.200 0.203 0.000 0.958 67 S CB -0.069 63.373 63.200 0.403 0.000 0.811 67 S HN 0.296 nan 8.310 nan 0.000 0.489 68 I N 0.017 120.571 120.570 -0.026 0.000 2.703 68 I HA 0.034 4.191 4.170 -0.022 0.000 0.259 68 I C -0.002 176.005 176.117 -0.183 0.000 1.151 68 I CA 0.547 61.768 61.300 -0.132 0.000 1.470 68 I CB 0.312 38.240 38.000 -0.120 0.000 1.112 68 I HN 0.209 nan 8.210 nan 0.000 0.437 69 C N 2.111 121.244 119.300 -0.278 0.000 3.169 69 C HA 0.364 4.811 4.460 -0.022 0.000 0.232 69 C C -2.256 172.716 174.990 -0.029 0.000 1.316 69 C CA -1.484 57.384 59.018 -0.250 0.000 1.545 69 C CB -0.634 26.768 27.740 -0.562 0.000 1.785 69 C HN 0.079 nan 8.230 nan 0.000 0.454 70 P HA 0.029 nan 4.420 nan 0.000 0.261 70 P C -1.956 175.383 177.300 0.065 0.000 1.165 70 P CA 0.165 63.309 63.100 0.073 0.000 0.759 70 P CB 0.152 31.860 31.700 0.013 0.000 0.772 71 P HA 0.090 nan 4.420 nan 0.000 0.278 71 P C 0.489 177.571 177.300 -0.363 0.000 1.258 71 P CA -0.254 62.634 63.100 -0.353 0.000 0.811 71 P CB 0.958 31.913 31.700 -1.241 0.000 1.063 72 T N -2.013 112.320 114.554 -0.368 0.000 2.815 72 T HA -0.087 4.250 4.350 -0.022 0.000 0.244 72 T C 1.458 176.015 174.700 -0.237 0.000 1.040 72 T CA 1.411 63.378 62.100 -0.222 0.000 1.176 72 T CB -0.982 67.815 68.868 -0.118 0.000 0.880 72 T HN 0.393 nan 8.240 nan 0.000 0.414 73 D N 1.637 121.889 120.400 -0.246 0.000 2.121 73 D HA 0.098 4.724 4.640 -0.022 0.000 0.209 73 D C 0.878 177.109 176.300 -0.115 0.000 0.981 73 D CA 0.423 54.351 54.000 -0.120 0.000 0.875 73 D CB -0.360 40.439 40.800 -0.000 0.000 1.016 73 D HN 0.491 nan 8.370 nan 0.000 0.452 74 F N -0.261 119.653 119.950 -0.060 0.000 2.380 74 F HA 0.449 4.963 4.527 -0.022 0.000 0.295 74 F C 0.579 176.355 175.800 -0.040 0.000 1.292 74 F CA -0.495 57.471 58.000 -0.056 0.000 1.248 74 F CB -0.334 38.626 39.000 -0.067 0.000 1.338 74 F HN -0.076 nan 8.300 nan 0.000 0.524 75 T N -1.308 113.424 114.554 0.296 0.000 2.804 75 T HA 0.470 4.807 4.350 -0.022 0.000 0.290 75 T C -0.546 174.392 174.700 0.397 0.000 1.099 75 T CA -0.227 61.984 62.100 0.185 0.000 1.011 75 T CB 0.800 69.734 68.868 0.110 0.000 1.291 75 T HN 1.056 nan 8.240 nan 0.000 0.523 76 T N 0.687 115.442 114.554 0.336 0.000 2.855 76 T HA 0.208 4.545 4.350 -0.022 0.000 0.314 76 T C 0.999 175.991 174.700 0.485 0.000 1.077 76 T CA -0.307 62.073 62.100 0.467 0.000 1.095 76 T CB 0.118 69.220 68.868 0.391 0.000 0.987 76 T HN 0.504 nan 8.240 nan 0.000 0.546 77 F N 1.217 121.424 119.950 0.428 0.000 2.084 77 F HA 0.242 4.755 4.527 -0.022 0.000 0.296 77 F C 0.856 176.811 175.800 0.258 0.000 1.111 77 F CA 0.997 59.184 58.000 0.311 0.000 1.224 77 F CB -0.118 39.096 39.000 0.356 0.000 0.991 77 F HN 0.406 nan 8.300 nan 0.000 0.471 78 L N 0.370 121.835 121.223 0.404 0.000 2.387 78 L HA 0.339 4.666 4.340 -0.022 0.000 0.266 78 L C 0.161 177.120 176.870 0.148 0.000 1.059 78 L CA -0.762 54.169 54.840 0.153 0.000 0.801 78 L CB 1.397 43.497 42.059 0.068 0.000 1.223 78 L HN 0.086 nan 8.230 nan 0.000 0.456 79 S N -0.386 115.363 115.700 0.082 0.000 2.568 79 S HA 0.525 4.982 4.470 -0.022 0.000 0.302 79 S C -2.390 172.253 174.600 0.072 0.000 1.082 79 S CA -1.341 56.908 58.200 0.082 0.000 1.009 79 S CB 2.111 65.338 63.200 0.045 0.000 1.069 79 S HN 0.334 nan 8.310 nan 0.000 0.500 80 P HA 0.158 nan 4.420 nan 0.000 0.227 80 P C 0.067 177.395 177.300 0.046 0.000 1.161 80 P CA 0.640 63.783 63.100 0.071 0.000 0.788 80 P CB 0.058 31.807 31.700 0.081 0.000 0.822 81 D N -1.607 118.814 120.400 0.035 0.000 2.340 81 D HA 0.021 4.647 4.640 -0.022 0.000 0.217 81 D C 0.535 176.843 176.300 0.014 0.000 1.081 81 D CA 0.496 54.509 54.000 0.021 0.000 0.842 81 D CB -0.260 40.549 40.800 0.016 0.000 0.934 81 D HN 0.075 nan 8.370 nan 0.000 0.511 82 T N -0.078 114.487 114.554 0.017 0.000 2.901 82 T HA 0.281 4.618 4.350 -0.022 0.000 0.301 82 T C 1.424 176.131 174.700 0.012 0.000 1.012 82 T CA 0.354 62.458 62.100 0.008 0.000 1.135 82 T CB 1.397 70.273 68.868 0.014 0.000 0.936 82 T HN 0.211 nan 8.240 nan 0.000 0.539 83 E N 4.107 124.307 120.200 0.001 0.000 2.047 83 E HA -0.084 4.253 4.350 -0.022 0.000 0.191 83 E C 1.188 177.797 176.600 0.016 0.000 0.987 83 E CA 0.845 57.247 56.400 0.004 0.000 0.799 83 E CB -0.544 29.152 29.700 -0.007 0.000 0.752 83 E HN 0.771 nan 8.360 nan 0.000 0.449 84 N N 0.832 119.545 118.700 0.023 0.000 2.417 84 N HA 0.204 4.931 4.740 -0.022 0.000 0.272 84 N C 1.043 176.605 175.510 0.087 0.000 1.304 84 N CA 0.547 53.636 53.050 0.065 0.000 0.906 84 N CB 1.067 39.608 38.487 0.089 0.000 1.135 84 N HN 0.337 nan 8.380 nan 0.000 0.483 85 A N 4.577 127.427 122.820 0.051 0.000 1.940 85 A HA -0.135 4.172 4.320 -0.022 0.000 0.219 85 A C 2.084 179.663 177.584 -0.008 0.000 1.176 85 A CA 1.885 53.934 52.037 0.020 0.000 0.631 85 A CB -0.759 18.245 19.000 0.006 0.000 0.814 85 A HN 0.767 nan 8.150 nan 0.000 0.446 86 A N -2.076 120.739 122.820 -0.008 0.000 2.070 86 A HA -0.019 4.288 4.320 -0.022 0.000 0.220 86 A C 1.638 179.023 177.584 -0.331 0.000 1.159 86 A CA 1.303 53.245 52.037 -0.158 0.000 0.656 86 A CB -0.565 18.331 19.000 -0.173 0.000 0.800 86 A HN 0.613 nan 8.150 nan 0.000 0.453 87 Y N -1.168 119.069 120.300 -0.105 0.000 2.555 87 Y HA 0.274 4.811 4.550 -0.022 0.000 0.259 87 Y C 0.926 176.753 175.900 -0.121 0.000 1.179 87 Y CA -0.330 57.690 58.100 -0.134 0.000 1.230 87 Y CB 0.233 38.623 38.460 -0.117 0.000 1.146 87 Y HN 0.126 nan 8.280 nan 0.000 0.526 88 R N 1.606 122.106 120.500 0.001 0.000 2.210 88 R HA 0.259 4.585 4.340 -0.022 0.000 0.338 88 R C -1.034 175.248 176.300 -0.030 0.000 1.062 88 R CA -0.667 55.434 56.100 0.002 0.000 0.902 88 R CB 0.288 30.594 30.300 0.011 0.000 1.050 88 R HN 0.126 nan 8.270 nan 0.000 0.461 89 L N 7.826 129.053 121.223 0.006 0.000 2.319 89 L HA 0.350 4.676 4.340 -0.022 0.000 0.280 89 L C -2.158 174.769 176.870 0.095 0.000 1.099 89 L CA -1.777 53.084 54.840 0.035 0.000 0.828 89 L CB 0.919 43.044 42.059 0.110 0.000 1.150 89 L HN 0.563 nan 8.230 nan 0.000 0.442 90 P HA 0.098 nan 4.420 nan 0.000 0.268 90 P C -0.988 176.519 177.300 0.344 0.000 1.208 90 P CA -0.035 63.176 63.100 0.184 0.000 0.777 90 P CB 0.554 32.346 31.700 0.153 0.000 0.875 91 S N 2.416 118.259 115.700 0.238 0.000 2.578 91 S HA 0.333 4.789 4.470 -0.022 0.000 0.283 91 S C -1.486 173.112 174.600 -0.002 0.000 1.195 91 S CA -1.038 57.240 58.200 0.129 0.000 1.050 91 S CB 0.735 63.962 63.200 0.045 0.000 1.012 91 S HN 0.365 nan 8.310 nan 0.000 0.511 92 P HA 0.051 nan 4.420 nan 0.000 0.213 92 P C -0.460 176.650 177.300 -0.317 0.000 1.170 92 P CA 0.526 63.154 63.100 -0.788 0.000 0.889 92 P CB -0.077 31.153 31.700 -0.783 0.000 0.782 93 N N -0.711 117.871 118.700 -0.197 0.000 2.671 93 N HA -0.140 4.587 4.740 -0.022 0.000 0.261 93 N C 0.948 176.401 175.510 -0.095 0.000 1.053 93 N CA 1.478 54.465 53.050 -0.105 0.000 0.732 93 N CB -1.724 36.730 38.487 -0.054 0.000 0.887 93 N HN 0.483 nan 8.380 nan 0.000 0.546 94 G N -2.196 106.536 108.800 -0.113 0.000 2.284 94 G HA2 -0.068 3.879 3.960 -0.022 0.000 0.216 94 G HA3 -0.068 3.879 3.960 -0.022 0.000 0.216 94 G C 0.259 175.103 174.900 -0.094 0.000 1.009 94 G CA 0.259 45.309 45.100 -0.082 0.000 0.625 94 G HN 1.294 nan 8.290 nan 0.000 0.501 95 A N 0.850 123.582 122.820 -0.146 0.000 2.484 95 A HA 0.564 4.870 4.320 -0.022 0.000 0.268 95 A C 0.880 178.379 177.584 -0.141 0.000 1.114 95 A CA 1.263 53.221 52.037 -0.133 0.000 0.780 95 A CB -0.291 18.578 19.000 -0.218 0.000 1.061 95 A HN 1.292 nan 8.150 nan 0.000 0.505 96 N N 0.781 119.437 118.700 -0.073 0.000 2.143 96 N HA 0.092 4.818 4.740 -0.022 0.000 0.222 96 N C -0.633 174.856 175.510 -0.036 0.000 1.264 96 N CA -0.258 52.753 53.050 -0.066 0.000 0.897 96 N CB 0.531 38.987 38.487 -0.051 0.000 1.092 96 N HN 0.434 nan 8.380 nan 0.000 0.516 97 D N 0.716 121.110 120.400 -0.010 0.000 2.428 97 D HA 0.407 5.034 4.640 -0.022 0.000 0.221 97 D C 0.864 177.176 176.300 0.020 0.000 1.123 97 D CA -0.381 53.623 54.000 0.007 0.000 0.869 97 D CB 1.351 42.162 40.800 0.018 0.000 1.032 97 D HN 0.272 nan 8.370 nan 0.000 0.506 98 A N 4.889 127.719 122.820 0.017 0.000 1.933 98 A HA -0.177 4.129 4.320 -0.022 0.000 0.218 98 A C 2.109 179.729 177.584 0.061 0.000 1.175 98 A CA 1.278 53.359 52.037 0.072 0.000 0.628 98 A CB -0.280 18.761 19.000 0.068 0.000 0.814 98 A HN 0.624 nan 8.150 nan 0.000 0.444 99 R N -0.874 119.524 120.500 -0.170 0.000 2.083 99 R HA -0.177 4.150 4.340 -0.022 0.000 0.237 99 R C 2.074 178.225 176.300 -0.249 0.000 1.137 99 R CA 1.758 57.441 56.100 -0.695 0.000 0.951 99 R CB -0.239 29.674 30.300 -0.644 0.000 0.851 99 R HN 0.462 nan 8.270 nan 0.000 0.434 100 Q N -0.187 119.582 119.800 -0.053 0.000 2.230 100 Q HA -0.016 4.311 4.340 -0.022 0.000 0.202 100 Q C 1.957 178.003 176.000 0.077 0.000 0.963 100 Q CA 1.343 57.203 55.803 0.096 0.000 0.866 100 Q CB -0.068 28.759 28.738 0.149 0.000 0.931 100 Q HN 0.456 nan 8.270 nan 0.000 0.452 101 A N 0.311 123.167 122.820 0.060 0.000 1.873 101 A HA -0.097 4.210 4.320 -0.022 0.000 0.215 101 A C 2.426 179.971 177.584 -0.065 0.000 1.186 101 A CA 1.316 53.389 52.037 0.059 0.000 0.616 101 A CB -0.623 18.508 19.000 0.219 0.000 0.823 101 A HN 0.188 nan 8.150 nan 0.000 0.442 102 V N -0.051 119.869 119.914 0.010 0.000 2.295 102 V HA -0.249 3.857 4.120 -0.022 0.000 0.246 102 V C 3.078 178.977 176.094 -0.324 0.000 1.049 102 V CA 1.942 64.230 62.300 -0.019 0.000 1.024 102 V CB -1.177 30.828 31.823 0.304 0.000 0.648 102 V HN 0.613 nan 8.190 nan 0.000 0.447 103 A N 0.363 123.035 122.820 -0.246 0.000 1.908 103 A HA -0.140 4.167 4.320 -0.022 0.000 0.218 103 A C 2.397 179.610 177.584 -0.619 0.000 1.181 103 A CA 2.101 53.887 52.037 -0.419 0.000 0.627 103 A CB -1.201 17.933 19.000 0.223 0.000 0.818 103 A HN 0.544 nan 8.150 nan 0.000 0.445 104 G N -0.754 107.625 108.800 -0.703 0.000 2.402 104 G HA2 0.050 3.996 3.960 -0.022 0.000 0.216 104 G HA3 0.050 3.996 3.960 -0.022 0.000 0.216 104 G C 1.753 176.208 174.900 -0.742 0.000 1.162 104 G CA 1.383 45.720 45.100 -1.271 0.000 0.777 104 G HN 0.789 nan 8.290 nan 0.000 0.539 105 A N 1.190 123.695 122.820 -0.524 0.000 1.873 105 A HA 0.302 4.609 4.320 -0.022 0.000 0.215 105 A C 2.822 180.171 177.584 -0.392 0.000 1.186 105 A CA 2.239 54.047 52.037 -0.381 0.000 0.616 105 A CB -0.845 17.992 19.000 -0.272 0.000 0.823 105 A HN 0.744 nan 8.150 nan 0.000 0.442 106 A N -0.273 122.222 122.820 -0.542 0.000 1.858 106 A HA -0.073 4.234 4.320 -0.022 0.000 0.216 106 A C 2.201 179.490 177.584 -0.492 0.000 1.190 106 A CA 1.556 53.242 52.037 -0.584 0.000 0.617 106 A CB -0.695 17.667 19.000 -1.063 0.000 0.827 106 A HN 0.459 nan 8.150 nan 0.000 0.443 107 L N -1.052 119.797 121.223 -0.624 0.000 2.083 107 L HA -0.164 4.163 4.340 -0.022 0.000 0.209 107 L C 2.709 179.470 176.870 -0.181 0.000 1.083 107 L CA 1.306 55.970 54.840 -0.293 0.000 0.752 107 L CB -0.329 41.641 42.059 -0.148 0.000 0.899 107 L HN 0.314 nan 8.230 nan 0.000 0.433 108 K N -0.286 119.962 120.400 -0.253 0.000 2.031 108 K HA -0.175 4.132 4.320 -0.022 0.000 0.205 108 K C 2.065 178.542 176.600 -0.206 0.000 1.049 108 K CA 1.425 57.588 56.287 -0.207 0.000 0.939 108 K CB -0.220 32.140 32.500 -0.234 0.000 0.717 108 K HN 0.090 nan 8.250 nan 0.000 0.438 109 M N 1.270 120.761 119.600 -0.183 0.000 2.065 109 M HA -0.130 4.336 4.480 -0.022 0.000 0.259 109 M C 1.951 178.198 176.300 -0.089 0.000 1.069 109 M CA 1.546 56.771 55.300 -0.125 0.000 1.110 109 M CB -0.597 31.963 32.600 -0.068 0.000 1.328 109 M HN 0.089 nan 8.290 nan 0.000 0.405 110 L N -1.056 120.154 121.223 -0.022 0.000 2.083 110 L HA -0.220 4.107 4.340 -0.022 0.000 0.209 110 L C 2.372 179.312 176.870 0.118 0.000 1.083 110 L CA 1.344 56.259 54.840 0.124 0.000 0.752 110 L CB -0.994 41.147 42.059 0.136 0.000 0.899 110 L HN 0.327 nan 8.230 nan 0.000 0.433 111 S N -0.577 115.122 115.700 -0.002 0.000 2.356 111 S HA -0.177 4.279 4.470 -0.022 0.000 0.223 111 S C 2.228 176.761 174.600 -0.112 0.000 1.032 111 S CA 1.664 59.850 58.200 -0.024 0.000 1.005 111 S CB -0.132 63.033 63.200 -0.059 0.000 0.867 111 S HN 0.362 nan 8.310 nan 0.000 0.449 112 S N 1.575 117.094 115.700 -0.303 0.000 2.368 112 S HA 0.049 4.506 4.470 -0.022 0.000 0.224 112 S C 1.834 176.196 174.600 -0.396 0.000 1.029 112 S CA 0.905 58.735 58.200 -0.617 0.000 0.988 112 S CB -0.411 61.886 63.200 -1.505 0.000 0.838 112 S HN 0.342 nan 8.310 nan 0.000 0.462 113 L N -0.709 120.387 121.223 -0.211 0.000 2.027 113 L HA -0.083 4.244 4.340 -0.022 0.000 0.206 113 L C 1.650 178.365 176.870 -0.258 0.000 1.074 113 L CA 1.372 56.138 54.840 -0.125 0.000 0.745 113 L CB -0.423 41.501 42.059 -0.226 0.000 0.898 113 L HN 0.344 nan 8.230 nan 0.000 0.433 114 Y N -0.787 119.540 120.300 0.044 0.000 2.458 114 Y HA 0.200 4.736 4.550 -0.023 0.000 0.256 114 Y C 1.112 177.091 175.900 0.131 0.000 1.159 114 Y CA -0.606 57.546 58.100 0.087 0.000 1.261 114 Y CB -0.142 38.353 38.460 0.058 0.000 1.119 114 Y HN 0.138 nan 8.280 nan 0.000 0.524 115 M N -0.413 119.270 119.600 0.137 0.000 2.227 115 M HA 0.284 4.751 4.480 -0.022 0.000 0.316 115 M C -0.047 176.183 176.300 -0.117 0.000 1.144 115 M CA -0.565 54.757 55.300 0.036 0.000 1.121 115 M CB 0.861 33.435 32.600 -0.044 0.000 1.440 115 M HN -0.129 nan 8.290 nan 0.000 0.473 116 K N 2.600 122.767 120.400 -0.390 0.000 2.402 116 K HA 0.185 4.492 4.320 -0.022 0.000 0.285 116 K C -1.932 174.453 176.600 -0.360 0.000 1.054 116 K CA -1.245 54.552 56.287 -0.816 0.000 1.001 116 K CB 0.280 32.380 32.500 -0.666 0.000 0.946 116 K HN 0.435 nan 8.250 nan 0.000 0.473 117 P HA -0.022 nan 4.420 nan 0.000 0.246 117 P C 0.250 177.502 177.300 -0.080 0.000 1.675 117 P CA 0.059 63.103 63.100 -0.094 0.000 0.908 117 P CB 0.005 31.694 31.700 -0.018 0.000 1.890 118 V N -0.050 119.806 119.914 -0.098 0.000 3.383 118 V HA -0.147 3.959 4.120 -0.022 0.000 0.272 118 V C 2.394 178.468 176.094 -0.034 0.000 1.181 118 V CA 2.071 64.331 62.300 -0.067 0.000 1.171 118 V CB -1.857 29.924 31.823 -0.070 0.000 0.800 118 V HN 0.391 nan 8.190 nan 0.000 0.515 119 E N -0.430 119.756 120.200 -0.023 0.000 2.357 119 E HA 0.256 4.593 4.350 -0.022 0.000 0.194 119 E C 1.627 178.229 176.600 0.003 0.000 1.177 119 E CA 1.775 58.173 56.400 -0.003 0.000 0.998 119 E CB -1.159 28.550 29.700 0.014 0.000 1.106 119 E HN 0.995 nan 8.360 nan 0.000 0.470 120 Q N -2.589 117.210 119.800 -0.003 0.000 2.384 120 Q HA -0.290 4.037 4.340 -0.022 0.000 0.179 120 Q C 0.855 176.860 176.000 0.008 0.000 2.853 120 Q CA 2.775 58.579 55.803 0.002 0.000 0.358 120 Q CB -3.248 25.492 28.738 0.003 0.000 0.345 120 Q HN 1.504 nan 8.270 nan 0.000 0.478 121 P HA 0.562 nan 4.420 nan 0.000 0.261 121 P C 0.334 177.648 177.300 0.023 0.000 1.650 121 P CA 1.507 64.617 63.100 0.017 0.000 0.846 121 P CB -2.019 29.692 31.700 0.018 0.000 1.758 122 N N -0.569 118.144 118.700 0.022 0.000 2.378 122 N HA 0.472 5.199 4.740 -0.022 0.000 0.243 122 N C -0.760 174.769 175.510 0.033 0.000 1.137 122 N CA 0.173 53.242 53.050 0.031 0.000 0.862 122 N CB -0.164 38.339 38.487 0.027 0.000 1.116 122 N HN 0.504 nan 8.380 nan 0.000 0.499 123 P HA 0.444 nan 4.420 nan 0.000 0.256 123 P C 0.797 178.117 177.300 0.033 0.000 1.688 123 P CA 0.681 63.798 63.100 0.028 0.000 1.162 123 P CB -1.857 29.857 31.700 0.023 0.000 1.870 124 N N 0.465 119.186 118.700 0.036 0.000 2.644 124 N HA -0.236 4.491 4.740 -0.022 0.000 0.248 124 N C 0.134 175.670 175.510 0.044 0.000 1.150 124 N CA 1.910 54.983 53.050 0.038 0.000 0.727 124 N CB -2.566 35.945 38.487 0.040 0.000 1.091 124 N HN 0.618 nan 8.380 nan 0.000 0.556 125 P HA 0.285 nan 4.420 nan 0.000 0.217 125 P C 1.263 178.586 177.300 0.039 0.000 1.148 125 P CA 2.724 65.849 63.100 0.041 0.000 0.828 125 P CB -0.125 31.597 31.700 0.035 0.000 0.783 126 G N -2.976 105.845 108.800 0.035 0.000 5.413 126 G HA2 0.467 4.414 3.960 -0.022 0.000 0.206 126 G HA3 0.467 4.414 3.960 -0.022 0.000 0.206 126 G C -0.120 174.791 174.900 0.018 0.000 0.794 126 G CA 0.619 45.733 45.100 0.024 0.000 0.751 126 G HN 0.618 nan 8.290 nan 0.000 0.334 127 A N -0.381 122.454 122.820 0.026 0.000 2.328 127 A HA 0.788 5.095 4.320 -0.022 0.000 0.284 127 A C 0.790 178.371 177.584 -0.005 0.000 1.160 127 A CA 0.638 52.694 52.037 0.031 0.000 0.818 127 A CB 0.326 19.355 19.000 0.050 0.000 1.087 127 A HN 1.734 nan 8.150 nan 0.000 0.504 128 N N 1.797 120.486 118.700 -0.018 0.000 3.767 128 N HA 0.102 4.829 4.740 -0.022 0.000 0.118 128 N C -0.620 174.846 175.510 -0.074 0.000 0.882 128 N CA 0.055 53.073 53.050 -0.054 0.000 3.244 128 N CB -1.649 36.774 38.487 -0.106 0.000 1.188 128 N HN 0.621 nan 8.380 nan 0.000 0.813 129 I N 2.544 123.073 120.570 -0.068 0.000 2.331 129 I HA 0.462 4.618 4.170 -0.022 0.000 0.292 129 I C 1.288 177.329 176.117 -0.127 0.000 0.998 129 I CA -0.775 60.419 61.300 -0.176 0.000 1.267 129 I CB 1.714 39.499 38.000 -0.358 0.000 1.386 129 I HN 0.505 nan 8.210 nan 0.000 0.476 130 S N 3.462 119.086 115.700 -0.127 0.000 2.596 130 S HA 0.089 4.546 4.470 -0.022 0.000 0.260 130 S C 0.645 175.245 174.600 -0.000 0.000 1.336 130 S CA -0.524 57.649 58.200 -0.046 0.000 0.993 130 S CB 0.937 64.107 63.200 -0.049 0.000 0.923 130 S HN 0.581 nan 8.310 nan 0.000 0.567 131 D N 0.522 120.971 120.400 0.082 0.000 2.183 131 D HA -0.106 4.520 4.640 -0.022 0.000 0.203 131 D C 1.750 178.113 176.300 0.105 0.000 0.969 131 D CA 0.748 54.845 54.000 0.161 0.000 0.842 131 D CB -0.536 40.327 40.800 0.106 0.000 0.957 131 D HN 0.671 nan 8.370 nan 0.000 0.484 132 N N 1.198 119.919 118.700 0.035 0.000 2.166 132 N HA -0.158 4.569 4.740 -0.022 0.000 0.186 132 N C 1.760 177.266 175.510 -0.007 0.000 1.019 132 N CA 1.274 54.334 53.050 0.016 0.000 0.856 132 N CB 0.159 38.644 38.487 -0.002 0.000 0.993 132 N HN 0.030 nan 8.380 nan 0.000 0.426 133 A N 0.542 123.318 122.820 -0.073 0.000 1.865 133 A HA -0.180 4.127 4.320 -0.022 0.000 0.217 133 A C 1.966 179.481 177.584 -0.114 0.000 1.191 133 A CA 1.264 53.213 52.037 -0.147 0.000 0.623 133 A CB -1.172 17.662 19.000 -0.277 0.000 0.826 133 A HN 0.417 nan 8.150 nan 0.000 0.444 134 Y N -0.098 120.211 120.300 0.014 0.000 2.165 134 Y HA -0.120 4.417 4.550 -0.021 0.000 0.286 134 Y C 2.968 178.877 175.900 0.016 0.000 1.155 134 Y CA 0.693 58.807 58.100 0.024 0.000 1.164 134 Y CB -0.901 37.572 38.460 0.021 0.000 0.978 134 Y HN 0.335 nan 8.280 nan 0.000 0.513 135 A N -0.274 122.646 122.820 0.167 0.000 1.902 135 A HA -0.202 4.105 4.320 -0.022 0.000 0.217 135 A C 2.181 179.798 177.584 0.055 0.000 1.181 135 A CA 1.573 53.666 52.037 0.094 0.000 0.623 135 A CB -0.510 18.530 19.000 0.067 0.000 0.818 135 A HN 0.363 nan 8.150 nan 0.000 0.443 136 Q N -0.341 119.478 119.800 0.032 0.000 2.119 136 Q HA -0.067 4.260 4.340 -0.022 0.000 0.201 136 Q C 2.160 178.158 176.000 -0.004 0.000 0.972 136 Q CA 1.233 57.040 55.803 0.007 0.000 0.847 136 Q CB -0.419 28.314 28.738 -0.009 0.000 0.903 136 Q HN 0.726 nan 8.270 nan 0.000 0.433 137 L N -0.436 120.788 121.223 0.003 0.000 2.093 137 L HA -0.068 4.259 4.340 -0.022 0.000 0.208 137 L C 2.369 179.244 176.870 0.008 0.000 1.085 137 L CA 1.085 55.911 54.840 -0.025 0.000 0.755 137 L CB -0.768 41.291 42.059 0.000 0.000 0.904 137 L HN 0.242 nan 8.230 nan 0.000 0.435 138 G N 0.127 108.960 108.800 0.055 0.000 2.422 138 G HA2 -0.207 3.739 3.960 -0.022 0.000 0.218 138 G HA3 -0.207 3.739 3.960 -0.022 0.000 0.218 138 G C 1.641 176.563 174.900 0.038 0.000 1.146 138 G CA 0.536 45.669 45.100 0.055 0.000 0.769 138 G HN 0.226 nan 8.290 nan 0.000 0.547 139 L N 0.206 121.444 121.223 0.026 0.000 2.046 139 L HA -0.084 4.243 4.340 -0.022 0.000 0.208 139 L C 2.992 179.872 176.870 0.016 0.000 1.077 139 L CA 0.440 55.293 54.840 0.021 0.000 0.747 139 L CB -0.415 41.652 42.059 0.014 0.000 0.896 139 L HN 0.091 nan 8.230 nan 0.000 0.432 140 V N -0.081 119.830 119.914 -0.006 0.000 2.343 140 V HA -0.302 3.804 4.120 -0.022 0.000 0.247 140 V C 2.366 178.465 176.094 0.009 0.000 1.051 140 V CA 1.673 63.958 62.300 -0.025 0.000 1.036 140 V CB -0.372 31.398 31.823 -0.089 0.000 0.654 140 V HN 0.332 nan 8.190 nan 0.000 0.451 141 L N -0.321 120.919 121.223 0.028 0.000 2.027 141 L HA -0.164 4.162 4.340 -0.022 0.000 0.206 141 L C 2.445 179.387 176.870 0.120 0.000 1.074 141 L CA 1.661 56.553 54.840 0.087 0.000 0.745 141 L CB -0.612 41.497 42.059 0.083 0.000 0.898 141 L HN 0.338 nan 8.230 nan 0.000 0.433 142 D N -0.534 119.917 120.400 0.085 0.000 2.144 142 D HA -0.210 4.416 4.640 -0.022 0.000 0.199 142 D C 2.192 178.545 176.300 0.088 0.000 0.984 142 D CA 1.050 55.100 54.000 0.083 0.000 0.834 142 D CB -0.116 40.717 40.800 0.056 0.000 0.955 142 D HN 0.201 nan 8.370 nan 0.000 0.465 143 R N 0.838 121.383 120.500 0.075 0.000 2.092 143 R HA -0.112 4.214 4.340 -0.022 0.000 0.231 143 R C 2.294 178.661 176.300 0.111 0.000 1.119 143 R CA 1.617 57.761 56.100 0.073 0.000 0.970 143 R CB 0.003 30.334 30.300 0.052 0.000 0.864 143 R HN 0.174 nan 8.270 nan 0.000 0.440 144 S N -0.488 115.301 115.700 0.149 0.000 2.383 144 S HA -0.087 4.370 4.470 -0.022 0.000 0.227 144 S C 2.015 176.778 174.600 0.272 0.000 1.026 144 S CA 1.212 59.555 58.200 0.239 0.000 0.981 144 S CB -0.475 62.836 63.200 0.185 0.000 0.818 144 S HN 0.141 nan 8.310 nan 0.000 0.472 145 V N 2.478 122.554 119.914 0.270 0.000 2.282 145 V HA -0.170 3.937 4.120 -0.022 0.000 0.249 145 V C 2.547 178.713 176.094 0.120 0.000 1.057 145 V CA 2.048 64.503 62.300 0.258 0.000 1.032 145 V CB -0.837 31.101 31.823 0.190 0.000 0.645 145 V HN 0.527 nan 8.190 nan 0.000 0.447 146 L N -0.528 120.742 121.223 0.078 0.000 2.291 146 L HA -0.093 4.233 4.340 -0.022 0.000 0.214 146 L C 2.259 179.114 176.870 -0.025 0.000 1.120 146 L CA 1.268 56.122 54.840 0.023 0.000 0.799 146 L CB -0.496 41.579 42.059 0.027 0.000 0.925 146 L HN 0.440 nan 8.230 nan 0.000 0.446 147 E N 0.463 120.646 120.200 -0.028 0.000 2.452 147 E HA 0.162 4.499 4.350 -0.022 0.000 0.197 147 E C 0.879 177.168 176.600 -0.519 0.000 1.022 147 E CA -0.062 56.266 56.400 -0.121 0.000 0.890 147 E CB 0.283 30.022 29.700 0.064 0.000 0.918 147 E HN 0.343 nan 8.360 nan 0.000 0.496 148 A N 3.947 126.358 122.820 -0.681 0.000 2.567 148 A HA 0.066 4.372 4.320 -0.022 0.000 0.240 148 A C -2.074 175.111 177.584 -0.664 0.000 1.053 148 A CA -0.927 50.385 52.037 -1.209 0.000 0.755 148 A CB -0.353 18.404 19.000 -0.405 0.000 0.978 148 A HN -0.045 nan 8.150 nan 0.000 0.507 149 P HA 0.207 nan 4.420 nan 0.000 0.267 149 P C 0.907 178.135 177.300 -0.121 0.000 1.209 149 P CA 1.348 64.289 63.100 -0.264 0.000 0.763 149 P CB 0.797 32.408 31.700 -0.150 0.000 0.816 150 G N 2.135 110.887 108.800 -0.080 0.000 2.199 150 G HA2 -0.011 3.935 3.960 -0.022 0.000 0.254 150 G HA3 -0.011 3.935 3.960 -0.022 0.000 0.254 150 G C 0.503 175.381 174.900 -0.037 0.000 0.982 150 G CA 0.306 45.383 45.100 -0.038 0.000 0.632 150 G HN 1.056 nan 8.290 nan 0.000 0.529 151 G N -2.370 106.399 108.800 -0.053 0.000 2.781 151 G HA2 0.261 4.208 3.960 -0.022 0.000 0.683 151 G HA3 0.261 4.208 3.960 -0.022 0.000 0.683 151 G C -0.430 174.488 174.900 0.030 0.000 1.390 151 G CA 0.034 45.120 45.100 -0.023 0.000 0.850 151 G HN 1.588 nan 8.290 nan 0.000 0.557 152 V N 0.949 120.886 119.914 0.038 0.000 2.444 152 V HA 0.581 4.688 4.120 -0.022 0.000 0.294 152 V C -0.581 175.453 176.094 -0.101 0.000 1.022 152 V CA -0.244 62.087 62.300 0.053 0.000 0.850 152 V CB 1.880 33.794 31.823 0.152 0.000 0.992 152 V HN 0.892 nan 8.190 nan 0.000 0.426 153 D N 3.857 124.162 120.400 -0.157 0.000 2.477 153 D HA 0.308 4.935 4.640 -0.022 0.000 0.239 153 D C 1.195 177.184 176.300 -0.517 0.000 1.102 153 D CA -0.496 53.368 54.000 -0.226 0.000 0.901 153 D CB 0.881 41.628 40.800 -0.089 0.000 1.026 153 D HN 0.415 nan 8.370 nan 0.000 0.515 154 R N 1.637 121.684 120.500 -0.756 0.000 2.241 154 R HA -0.088 4.239 4.340 -0.022 0.000 0.224 154 R C 0.977 177.047 176.300 -0.384 0.000 1.101 154 R CA 0.972 56.429 56.100 -1.072 0.000 0.995 154 R CB 0.359 30.256 30.300 -0.673 0.000 0.870 154 R HN 0.462 nan 8.270 nan 0.000 0.463 155 E N 0.331 120.405 120.200 -0.209 0.000 2.318 155 E HA 0.008 4.344 4.350 -0.022 0.000 0.193 155 E C 0.503 177.102 176.600 -0.002 0.000 0.998 155 E CA -0.084 56.276 56.400 -0.068 0.000 0.859 155 E CB 0.298 29.963 29.700 -0.058 0.000 0.812 155 E HN 0.025 nan 8.360 nan 0.000 0.492 156 S N -0.098 115.603 115.700 0.001 0.000 2.559 156 S HA 0.044 4.500 4.470 -0.022 0.000 0.282 156 S C 1.183 175.862 174.600 0.132 0.000 1.336 156 S CA 0.243 58.486 58.200 0.071 0.000 1.037 156 S CB 1.031 64.293 63.200 0.103 0.000 0.853 156 S HN 0.280 nan 8.310 nan 0.000 0.523 157 A N 3.885 126.766 122.820 0.102 0.000 1.874 157 A HA 0.046 4.352 4.320 -0.022 0.000 0.214 157 A C 2.418 180.096 177.584 0.158 0.000 1.189 157 A CA 1.598 53.699 52.037 0.107 0.000 0.615 157 A CB -1.268 17.765 19.000 0.055 0.000 0.830 157 A HN 0.830 nan 8.150 nan 0.000 0.443 158 S N -0.902 114.883 115.700 0.142 0.000 2.387 158 S HA -0.181 4.276 4.470 -0.022 0.000 0.230 158 S C 1.636 176.372 174.600 0.226 0.000 1.035 158 S CA 1.643 59.950 58.200 0.180 0.000 1.014 158 S CB -0.521 62.750 63.200 0.118 0.000 0.836 158 S HN 0.597 nan 8.310 nan 0.000 0.466 159 F N 2.034 122.022 119.950 0.064 0.000 2.146 159 F HA -0.054 4.460 4.527 -0.022 0.000 0.298 159 F C 2.137 177.954 175.800 0.028 0.000 1.096 159 F CA 1.370 59.386 58.000 0.026 0.000 1.275 159 F CB -0.311 38.693 39.000 0.006 0.000 1.008 159 F HN 0.118 nan 8.300 nan 0.000 0.480 160 M N -1.053 118.697 119.600 0.250 0.000 2.229 160 M HA -0.144 4.323 4.480 -0.022 0.000 0.264 160 M C 2.126 178.466 176.300 0.067 0.000 1.063 160 M CA 1.475 56.861 55.300 0.144 0.000 1.114 160 M CB -0.783 31.919 32.600 0.171 0.000 1.387 160 M HN 0.312 nan 8.290 nan 0.000 0.420 161 F N 1.431 121.370 119.950 -0.019 0.000 2.134 161 F HA -0.015 4.499 4.527 -0.022 0.000 0.299 161 F C 2.172 177.936 175.800 -0.059 0.000 1.097 161 F CA 1.710 59.696 58.000 -0.023 0.000 1.264 161 F CB -0.966 38.031 39.000 -0.006 0.000 1.001 161 F HN 0.057 nan 8.300 nan 0.000 0.479 162 G N -0.047 108.551 108.800 -0.337 0.000 2.440 162 G HA2 -0.260 3.686 3.960 -0.022 0.000 0.218 162 G HA3 -0.260 3.686 3.960 -0.022 0.000 0.218 162 G C 1.547 176.189 174.900 -0.431 0.000 1.154 162 G CA 0.896 45.710 45.100 -0.477 0.000 0.767 162 G HN 0.492 nan 8.290 nan 0.000 0.552 163 E N 0.315 120.279 120.200 -0.393 0.000 2.118 163 E HA -0.128 4.209 4.350 -0.022 0.000 0.195 163 E C 2.131 178.613 176.600 -0.196 0.000 0.992 163 E CA 1.112 57.337 56.400 -0.292 0.000 0.804 163 E CB -0.115 29.456 29.700 -0.215 0.000 0.741 163 E HN 0.342 nan 8.360 nan 0.000 0.458 164 D N -0.050 120.238 120.400 -0.188 0.000 2.097 164 D HA -0.139 4.487 4.640 -0.022 0.000 0.195 164 D C 1.943 178.149 176.300 -0.158 0.000 0.989 164 D CA 0.839 54.760 54.000 -0.132 0.000 0.827 164 D CB 0.033 40.784 40.800 -0.082 0.000 0.966 164 D HN -0.052 nan 8.370 nan 0.000 0.456 165 V N 0.899 120.641 119.914 -0.287 0.000 2.255 165 V HA -0.286 3.821 4.120 -0.022 0.000 0.247 165 V C 2.457 178.576 176.094 0.041 0.000 1.051 165 V CA 1.920 64.127 62.300 -0.155 0.000 1.018 165 V CB -0.969 30.702 31.823 -0.253 0.000 0.641 165 V HN 0.250 nan 8.190 nan 0.000 0.445 166 A N 0.061 122.863 122.820 -0.032 0.000 1.917 166 A HA -0.324 3.983 4.320 -0.022 0.000 0.219 166 A C 1.964 179.602 177.584 0.089 0.000 1.182 166 A CA 2.341 54.395 52.037 0.029 0.000 0.633 166 A CB -0.791 18.146 19.000 -0.104 0.000 0.819 166 A HN 0.581 nan 8.150 nan 0.000 0.448 167 D N -0.374 120.036 120.400 0.017 0.000 2.123 167 D HA -0.110 4.517 4.640 -0.022 0.000 0.196 167 D C 2.080 178.417 176.300 0.062 0.000 0.992 167 D CA 1.488 55.517 54.000 0.047 0.000 0.833 167 D CB -0.549 40.249 40.800 -0.003 0.000 0.954 167 D HN 0.255 nan 8.370 nan 0.000 0.455 168 V N 0.506 120.413 119.914 -0.010 0.000 2.261 168 V HA -0.234 3.873 4.120 -0.022 0.000 0.246 168 V C 2.212 178.212 176.094 -0.156 0.000 1.047 168 V CA 1.377 63.603 62.300 -0.123 0.000 1.015 168 V CB -0.640 31.048 31.823 -0.225 0.000 0.642 168 V HN 0.061 nan 8.190 nan 0.000 0.446 169 F N -0.906 119.027 119.950 -0.027 0.000 2.171 169 F HA -0.127 4.386 4.527 -0.022 0.000 0.300 169 F C 2.123 177.906 175.800 -0.029 0.000 1.090 169 F CA 1.754 59.725 58.000 -0.048 0.000 1.293 169 F CB -0.625 38.355 39.000 -0.034 0.000 1.013 169 F HN 0.112 nan 8.300 nan 0.000 0.486 170 F N 0.552 120.545 119.950 0.072 0.000 2.113 170 F HA -0.096 4.417 4.527 -0.023 0.000 0.297 170 F C 2.348 178.136 175.800 -0.019 0.000 1.103 170 F CA 1.232 59.244 58.000 0.019 0.000 1.248 170 F CB -0.713 38.287 39.000 -0.001 0.000 0.999 170 F HN -0.098 nan 8.300 nan 0.000 0.475 171 A N -0.202 122.611 122.820 -0.011 0.000 1.969 171 A HA -0.126 4.181 4.320 -0.022 0.000 0.218 171 A C 2.045 179.514 177.584 -0.191 0.000 1.169 171 A CA 1.687 53.657 52.037 -0.110 0.000 0.635 171 A CB -1.021 17.955 19.000 -0.040 0.000 0.810 171 A HN 0.499 nan 8.150 nan 0.000 0.445 172 L N -1.217 119.881 121.223 -0.209 0.000 2.127 172 L HA 0.172 4.499 4.340 -0.022 0.000 0.203 172 L C 1.830 178.567 176.870 -0.222 0.000 1.080 172 L CA 1.558 56.239 54.840 -0.265 0.000 0.768 172 L CB -0.105 41.718 42.059 -0.393 0.000 0.924 172 L HN 0.315 nan 8.230 nan 0.000 0.444 173 L N -1.092 120.011 121.223 -0.200 0.000 2.638 173 L HA 0.156 4.483 4.340 -0.022 0.000 0.232 173 L C 0.823 177.630 176.870 -0.105 0.000 1.099 173 L CA -0.156 54.596 54.840 -0.148 0.000 0.883 173 L CB -0.344 41.564 42.059 -0.250 0.000 1.136 173 L HN 0.246 nan 8.230 nan 0.000 0.492 174 N N 1.439 119.950 118.700 -0.314 0.000 2.412 174 N HA -0.100 4.627 4.740 -0.022 0.000 0.254 174 N C -0.759 174.634 175.510 -0.196 0.000 1.232 174 N CA 0.402 53.208 53.050 -0.408 0.000 0.880 174 N CB 0.545 38.409 38.487 -1.038 0.000 1.076 174 N HN -0.005 nan 8.380 nan 0.000 0.458 175 D N 4.558 124.908 120.400 -0.083 0.000 2.412 175 D HA 0.240 4.867 4.640 -0.022 0.000 0.276 175 D C -1.433 174.864 176.300 -0.005 0.000 1.196 175 D CA -1.822 52.173 54.000 -0.008 0.000 0.905 175 D CB 1.090 41.948 40.800 0.097 0.000 1.081 175 D HN 0.418 nan 8.370 nan 0.000 0.502 176 P HA -0.138 nan 4.420 nan 0.000 0.216 176 P C 0.625 177.934 177.300 0.015 0.000 1.153 176 P CA 0.747 63.844 63.100 -0.006 0.000 0.858 176 P CB 0.423 32.119 31.700 -0.006 0.000 0.789 177 R N -0.403 120.113 120.500 0.027 0.000 2.515 177 R HA 0.247 4.574 4.340 -0.022 0.000 0.294 177 R C 2.130 178.471 176.300 0.070 0.000 1.021 177 R CA 0.268 56.394 56.100 0.045 0.000 1.081 177 R CB -0.397 29.930 30.300 0.045 0.000 1.263 177 R HN 0.199 nan 8.270 nan 0.000 0.557 178 G N 1.052 109.899 108.800 0.078 0.000 2.462 178 G HA2 -0.263 3.684 3.960 -0.022 0.000 0.220 178 G HA3 -0.263 3.684 3.960 -0.022 0.000 0.220 178 G C 1.201 176.127 174.900 0.043 0.000 1.121 178 G CA 0.828 46.029 45.100 0.168 0.000 0.758 178 G HN 0.383 nan 8.290 nan 0.000 0.559 179 A N -0.128 122.656 122.820 -0.061 0.000 2.345 179 A HA 0.556 4.863 4.320 -0.022 0.000 0.225 179 A C 1.303 178.850 177.584 -0.061 0.000 1.243 179 A CA 0.420 52.364 52.037 -0.156 0.000 0.875 179 A CB -0.112 18.793 19.000 -0.158 0.000 0.929 179 A HN 0.278 nan 8.150 nan 0.000 0.502 180 S N -0.306 115.418 115.700 0.039 0.000 2.552 180 S HA 0.029 4.486 4.470 -0.022 0.000 0.289 180 S C 0.855 175.514 174.600 0.099 0.000 1.304 180 S CA 0.186 58.457 58.200 0.119 0.000 1.063 180 S CB 0.685 63.995 63.200 0.184 0.000 0.848 180 S HN 0.625 nan 8.310 nan 0.000 0.499 181 Q N 2.332 122.215 119.800 0.137 0.000 2.317 181 Q HA 0.170 4.497 4.340 -0.022 0.000 0.220 181 Q C 0.110 176.297 176.000 0.311 0.000 0.873 181 Q CA -0.118 55.752 55.803 0.111 0.000 0.936 181 Q CB 0.178 29.050 28.738 0.223 0.000 1.105 181 Q HN 0.880 nan 8.270 nan 0.000 0.520 182 E N -0.422 119.982 120.200 0.339 0.000 2.752 182 E HA -0.016 4.321 4.350 -0.022 0.000 0.241 182 E C 0.316 177.135 176.600 0.366 0.000 1.016 182 E CA 1.041 57.622 56.400 0.302 0.000 0.952 182 E CB -0.230 29.589 29.700 0.198 0.000 0.921 182 E HN 0.513 nan 8.360 nan 0.000 0.515 183 G N 3.512 112.488 108.800 0.293 0.000 2.195 183 G HA2 -0.319 3.628 3.960 -0.022 0.000 0.224 183 G HA3 -0.319 3.628 3.960 -0.022 0.000 0.224 183 G C -0.465 174.626 174.900 0.318 0.000 0.990 183 G CA 0.151 45.399 45.100 0.247 0.000 0.639 183 G HN 0.617 nan 8.290 nan 0.000 0.514 184 Y N 1.414 121.865 120.300 0.252 0.000 2.361 184 Y HA 0.657 5.194 4.550 -0.023 0.000 0.332 184 Y C 0.100 175.964 175.900 -0.061 0.000 1.101 184 Y CA 0.584 58.732 58.100 0.079 0.000 1.137 184 Y CB 1.057 39.398 38.460 -0.197 0.000 1.207 184 Y HN 0.884 nan 8.280 nan 0.000 0.463 185 H N 4.787 123.144 119.070 -1.188 0.000 2.947 185 H HA 0.520 5.063 4.556 -0.022 0.000 0.354 185 H C -3.127 171.587 175.328 -1.023 0.000 1.085 185 H CA -2.288 53.238 56.048 -0.870 0.000 1.253 185 H CB 1.199 30.761 29.762 -0.334 0.000 1.757 185 H HN 0.595 nan 8.280 nan 0.000 0.523 186 P HA 0.197 nan 4.420 nan 0.000 0.270 186 P C -0.099 177.131 177.300 -0.117 0.000 1.223 186 P CA 0.228 63.213 63.100 -0.191 0.000 0.785 186 P CB 0.711 32.403 31.700 -0.012 0.000 0.923 187 T N -1.148 113.406 114.554 0.000 0.000 2.977 187 T HA 0.463 4.800 4.350 -0.022 0.000 0.346 187 T C -2.621 172.088 174.700 0.015 0.000 1.140 187 T CA -2.219 59.878 62.100 -0.005 0.000 1.040 187 T CB 0.294 69.167 68.868 0.009 0.000 1.046 187 T HN 0.130 nan 8.240 nan 0.000 0.494 188 P HA 0.547 nan 4.420 nan 0.000 0.269 188 P C 0.609 177.887 177.300 -0.036 0.000 1.217 188 P CA 0.640 63.738 63.100 -0.003 0.000 0.783 188 P CB 0.430 32.131 31.700 0.002 0.000 0.898 189 G N -0.285 108.473 108.800 -0.071 0.000 2.361 189 G HA2 0.118 4.064 3.960 -0.022 0.000 0.305 189 G HA3 0.118 4.064 3.960 -0.022 0.000 0.305 189 G C -1.422 173.278 174.900 -0.334 0.000 1.367 189 G CA -1.054 43.958 45.100 -0.146 0.000 0.951 189 G HN 0.570 nan 8.290 nan 0.000 0.615 190 R N -0.194 120.021 120.500 -0.476 0.000 2.570 190 R HA 0.370 4.696 4.340 -0.022 0.000 0.277 190 R C 0.466 175.955 176.300 -1.352 0.000 1.039 190 R CA 0.760 56.254 56.100 -1.010 0.000 1.065 190 R CB -0.160 29.575 30.300 -0.942 0.000 0.964 190 R HN 1.088 nan 8.270 nan 0.000 0.428 191 Y N -0.669 118.253 120.300 -2.296 0.000 4.929 191 Y HA -0.304 4.233 4.550 -0.023 0.000 0.253 191 Y C -0.209 174.859 175.900 -1.386 0.000 0.946 191 Y CA 0.782 57.507 58.100 -2.292 0.000 1.905 191 Y CB -1.377 36.377 38.460 -1.178 0.000 1.400 191 Y HN 0.539 nan 8.280 nan 0.000 0.531 192 K N 1.154 121.141 120.400 -0.690 0.000 2.183 192 K HA 0.345 4.652 4.320 -0.022 0.000 0.274 192 K C -0.071 176.644 176.600 0.192 0.000 1.009 192 K CA -0.829 55.394 56.287 -0.107 0.000 0.888 192 K CB 0.901 33.372 32.500 -0.048 0.000 1.078 192 K HN 0.045 nan 8.250 nan 0.000 0.459 193 F N 2.716 122.770 119.950 0.173 0.000 2.572 193 F HA 0.006 4.519 4.527 -0.023 0.000 0.370 193 F C 0.180 176.128 175.800 0.246 0.000 1.103 193 F CA 0.674 58.816 58.000 0.238 0.000 1.286 193 F CB 0.430 39.532 39.000 0.170 0.000 1.105 193 F HN 0.529 nan 8.300 nan 0.000 0.583 194 D N 3.405 123.367 120.400 -0.729 0.000 2.639 194 D HA 0.168 4.794 4.640 -0.022 0.000 0.271 194 D C -1.687 174.263 176.300 -0.584 0.000 1.254 194 D CA -0.601 53.087 54.000 -0.519 0.000 0.810 194 D CB 1.472 42.197 40.800 -0.125 0.000 1.351 194 D HN 0.464 nan 8.370 nan 0.000 0.427 195 D N 1.039 121.307 120.400 -0.221 0.000 2.531 195 D HA 0.048 4.675 4.640 -0.022 0.000 0.239 195 D C 0.020 176.271 176.300 -0.081 0.000 1.144 195 D CA 0.603 54.546 54.000 -0.095 0.000 0.869 195 D CB 0.547 41.350 40.800 0.004 0.000 1.160 195 D HN 0.374 nan 8.370 nan 0.000 0.484 196 E N 3.414 123.595 120.200 -0.031 0.000 2.376 196 E HA 0.045 4.382 4.350 -0.022 0.000 0.266 196 E C -1.852 174.748 176.600 0.000 0.000 1.009 196 E CA -1.114 55.284 56.400 -0.003 0.000 0.902 196 E CB 0.706 30.434 29.700 0.048 0.000 0.972 196 E HN 0.159 nan 8.360 nan 0.000 0.439 197 P HA -0.208 nan 4.420 nan 0.000 0.226 197 P C 0.718 177.979 177.300 -0.066 0.000 1.146 197 P CA 1.351 64.424 63.100 -0.045 0.000 0.773 197 P CB 0.060 31.724 31.700 -0.060 0.000 0.772 198 T N -5.644 108.870 114.554 -0.066 0.000 3.060 198 T HA 0.067 4.403 4.350 -0.022 0.000 0.249 198 T C 0.429 174.860 174.700 -0.448 0.000 1.079 198 T CA 0.186 62.174 62.100 -0.187 0.000 1.013 198 T CB -0.625 68.158 68.868 -0.141 0.000 0.975 198 T HN 0.154 nan 8.240 nan 0.000 0.518 199 H N 1.169 120.237 119.070 -0.003 0.000 2.695 199 H HA 0.316 4.858 4.556 -0.023 0.000 0.222 199 H C -2.080 173.238 175.328 -0.016 0.000 1.412 199 H CA -1.358 54.690 56.048 -0.000 0.000 1.347 199 H CB 1.297 31.070 29.762 0.019 0.000 1.858 199 H HN 0.113 nan 8.280 nan 0.000 0.519 200 P HA -0.079 nan 4.420 nan 0.000 0.222 200 P C 0.185 177.485 177.300 0.000 0.000 1.147 200 P CA 0.777 63.880 63.100 0.004 0.000 0.790 200 P CB 1.201 32.894 31.700 -0.012 0.000 0.780 201 V N -0.765 119.156 119.914 0.012 0.000 3.167 201 V HA 0.436 4.543 4.120 -0.022 0.000 0.293 201 V C -1.657 174.464 176.094 0.047 0.000 1.379 201 V CA -0.984 61.319 62.300 0.005 0.000 1.019 201 V CB 2.454 34.286 31.823 0.016 0.000 1.115 201 V HN -0.096 nan 8.190 nan 0.000 0.442 202 V N 3.292 123.248 119.914 0.069 0.000 2.876 202 V HA 0.728 4.835 4.120 -0.022 0.000 0.312 202 V C -0.974 175.200 176.094 0.133 0.000 1.085 202 V CA -0.898 61.469 62.300 0.111 0.000 0.945 202 V CB 1.954 33.856 31.823 0.132 0.000 1.017 202 V HN 0.794 nan 8.190 nan 0.000 0.428 203 L N 5.084 126.367 121.223 0.099 0.000 2.265 203 L HA 0.650 4.976 4.340 -0.022 0.000 0.289 203 L C -0.166 176.745 176.870 0.070 0.000 1.033 203 L CA -0.443 54.448 54.840 0.084 0.000 0.814 203 L CB 1.264 43.355 42.059 0.054 0.000 1.203 203 L HN 0.796 nan 8.230 nan 0.000 0.423 204 I N 1.812 122.420 120.570 0.064 0.000 2.603 204 I HA 0.649 4.806 4.170 -0.022 0.000 0.300 204 I C -2.471 173.638 176.117 -0.014 0.000 1.017 204 I CA -2.635 58.668 61.300 0.006 0.000 1.098 204 I CB 2.142 40.105 38.000 -0.062 0.000 1.279 204 I HN 0.277 nan 8.210 nan 0.000 0.437 205 P HA 0.002 nan 4.420 nan 0.000 0.268 205 P C 0.911 178.192 177.300 -0.031 0.000 1.205 205 P CA -0.179 62.908 63.100 -0.022 0.000 0.771 205 P CB 1.489 33.175 31.700 -0.023 0.000 0.858 206 V N 1.218 121.122 119.914 -0.016 0.000 2.427 206 V HA -0.153 3.953 4.120 -0.022 0.000 0.248 206 V C 1.025 177.107 176.094 -0.020 0.000 1.051 206 V CA 2.020 64.311 62.300 -0.014 0.000 1.048 206 V CB -1.026 30.796 31.823 -0.001 0.000 0.666 206 V HN 0.595 nan 8.190 nan 0.000 0.456 207 D N -0.401 119.989 120.400 -0.017 0.000 2.471 207 D HA 0.283 4.910 4.640 -0.022 0.000 0.245 207 D C -1.522 174.766 176.300 -0.020 0.000 1.116 207 D CA -2.133 51.858 54.000 -0.014 0.000 0.853 207 D CB 2.116 42.913 40.800 -0.005 0.000 1.123 207 D HN -0.001 nan 8.370 nan 0.000 0.540 208 P HA -0.145 nan 4.420 nan 0.000 0.218 208 P C 0.672 177.959 177.300 -0.022 0.000 1.148 208 P CA 0.790 63.869 63.100 -0.035 0.000 0.822 208 P CB 0.442 32.114 31.700 -0.046 0.000 0.784 209 N N -0.104 118.591 118.700 -0.009 0.000 2.396 209 N HA -0.088 4.639 4.740 -0.022 0.000 0.180 209 N C 0.653 176.160 175.510 -0.004 0.000 1.028 209 N CA 0.811 53.860 53.050 -0.001 0.000 0.893 209 N CB -0.591 37.902 38.487 0.011 0.000 0.967 209 N HN 0.190 nan 8.380 nan 0.000 0.440 210 N N 1.079 119.775 118.700 -0.007 0.000 2.904 210 N HA 0.177 4.904 4.740 -0.022 0.000 0.257 210 N C -1.983 173.521 175.510 -0.010 0.000 1.363 210 N CA -1.998 51.049 53.050 -0.006 0.000 0.856 210 N CB 1.092 39.577 38.487 -0.003 0.000 1.166 210 N HN -0.052 nan 8.380 nan 0.000 0.499 211 P HA 0.003 nan 4.420 nan 0.000 0.226 211 P C -0.039 177.256 177.300 -0.009 0.000 1.153 211 P CA 0.774 63.866 63.100 -0.013 0.000 0.777 211 P CB 0.510 32.201 31.700 -0.015 0.000 0.794 212 N N -0.290 118.405 118.700 -0.008 0.000 2.251 212 N HA 0.148 4.875 4.740 -0.022 0.000 0.217 212 N C 1.040 176.548 175.510 -0.003 0.000 1.124 212 N CA 0.149 53.195 53.050 -0.006 0.000 0.843 212 N CB 0.229 38.712 38.487 -0.007 0.000 1.024 212 N HN 0.153 nan 8.380 nan 0.000 0.501 213 G N 0.244 109.042 108.800 -0.003 0.000 2.890 213 G HA2 0.440 4.387 3.960 -0.022 0.000 0.189 213 G HA3 0.440 4.387 3.960 -0.022 0.000 0.189 213 G C -2.419 172.482 174.900 0.002 0.000 1.342 213 G CA -0.872 44.228 45.100 -0.000 0.000 1.026 213 G HN -0.023 nan 8.290 nan 0.000 0.579 214 P HA 0.189 nan 4.420 nan 0.000 0.266 214 P C -0.591 176.713 177.300 0.007 0.000 1.193 214 P CA 0.475 63.579 63.100 0.007 0.000 0.770 214 P CB 0.515 32.219 31.700 0.008 0.000 0.836 215 K N 2.359 122.767 120.400 0.013 0.000 2.385 215 K HA 0.695 5.002 4.320 -0.022 0.000 0.248 215 K C -0.258 176.359 176.600 0.028 0.000 0.955 215 K CA -0.819 55.478 56.287 0.018 0.000 0.816 215 K CB 2.206 34.718 32.500 0.021 0.000 1.250 215 K HN 0.510 nan 8.250 nan 0.000 0.434 216 M N -0.653 118.971 119.600 0.039 0.000 2.619 216 M HA 0.546 5.013 4.480 -0.022 0.000 0.297 216 M C -2.917 173.440 176.300 0.096 0.000 1.229 216 M CA -2.411 52.925 55.300 0.059 0.000 0.860 216 M CB 1.865 34.498 32.600 0.054 0.000 1.741 216 M HN 0.083 nan 8.290 nan 0.000 0.462 217 P HA 0.320 nan 4.420 nan 0.000 0.271 217 P C -1.657 175.778 177.300 0.226 0.000 1.216 217 P CA 0.172 63.349 63.100 0.128 0.000 0.776 217 P CB 0.265 32.020 31.700 0.091 0.000 0.881 218 F N 2.914 122.879 119.950 0.024 0.000 2.588 218 F HA 0.429 4.942 4.527 -0.023 0.000 0.318 218 F C -1.054 174.744 175.800 -0.004 0.000 1.155 218 F CA -0.885 57.127 58.000 0.019 0.000 0.967 218 F CB 1.624 40.632 39.000 0.014 0.000 1.236 218 F HN 0.083 nan 8.300 nan 0.000 0.455 219 R N 5.016 125.054 120.500 -0.770 0.000 2.343 219 R HA 0.292 4.618 4.340 -0.022 0.000 0.320 219 R C -0.889 174.591 176.300 -1.367 0.000 0.956 219 R CA -0.705 54.930 56.100 -0.775 0.000 0.836 219 R CB 1.847 31.942 30.300 -0.341 0.000 1.151 219 R HN 0.818 nan 8.270 nan 0.000 0.450 220 Q N 2.814 121.927 119.800 -1.145 0.000 2.257 220 Q HA 0.304 4.631 4.340 -0.022 0.000 0.255 220 Q C -1.369 174.308 176.000 -0.540 0.000 0.920 220 Q CA -0.544 54.802 55.803 -0.762 0.000 0.927 220 Q CB 0.942 29.555 28.738 -0.210 0.000 1.229 220 Q HN 0.467 nan 8.270 nan 0.000 0.433 221 Y N 2.287 122.747 120.300 0.267 0.000 2.402 221 Y HA 0.188 4.725 4.550 -0.022 0.000 0.325 221 Y C -0.808 175.272 175.900 0.300 0.000 1.009 221 Y CA -0.982 57.365 58.100 0.413 0.000 1.278 221 Y CB 0.883 39.515 38.460 0.286 0.000 1.105 221 Y HN 0.702 nan 8.280 nan 0.000 0.476 222 H N 3.283 122.715 119.070 0.602 0.000 3.086 222 H HA 0.476 5.019 4.556 -0.021 0.000 0.265 222 H C 0.619 176.209 175.328 0.436 0.000 1.092 222 H CA 0.377 56.724 56.048 0.499 0.000 1.487 222 H CB 0.170 30.311 29.762 0.632 0.000 1.514 222 H HN 0.864 nan 8.280 nan 0.000 0.497 223 A N 5.707 128.279 122.820 -0.415 0.000 2.519 223 A HA -0.148 4.158 4.320 -0.022 0.000 0.297 223 A C -1.407 175.824 177.584 -0.588 0.000 1.472 223 A CA 0.349 52.126 52.037 -0.435 0.000 0.739 223 A CB -1.391 17.270 19.000 -0.564 0.000 1.096 223 A HN 0.756 nan 8.150 nan 0.000 0.414 224 P HA -0.049 nan 4.420 nan 0.000 0.223 224 P C 0.738 177.306 177.300 -1.221 0.000 1.151 224 P CA 1.179 62.877 63.100 -2.336 0.000 0.787 224 P CB -0.140 29.938 31.700 -2.704 0.000 0.788 225 F N -3.569 116.173 119.950 -0.347 0.000 2.682 225 F HA 0.215 4.730 4.527 -0.021 0.000 0.308 225 F C 2.269 178.050 175.800 -0.032 0.000 1.093 225 F CA -1.083 56.834 58.000 -0.137 0.000 1.244 225 F CB -1.316 37.629 39.000 -0.093 0.000 1.052 225 F HN -0.206 nan 8.300 nan 0.000 0.573 226 Y N 1.711 122.000 120.300 -0.019 0.000 2.049 226 Y HA -0.124 4.413 4.550 -0.022 0.000 0.277 226 Y C 2.528 178.423 175.900 -0.009 0.000 1.143 226 Y CA 1.959 60.046 58.100 -0.023 0.000 1.115 226 Y CB -0.812 37.592 38.460 -0.093 0.000 0.975 226 Y HN 0.073 nan 8.280 nan 0.000 0.487 227 G N 0.288 109.113 108.800 0.041 0.000 2.462 227 G HA2 -0.252 3.694 3.960 -0.022 0.000 0.220 227 G HA3 -0.252 3.694 3.960 -0.022 0.000 0.220 227 G C 1.797 176.595 174.900 -0.170 0.000 1.121 227 G CA 0.942 45.969 45.100 -0.122 0.000 0.758 227 G HN 0.231 nan 8.290 nan 0.000 0.559 228 K N 0.181 120.552 120.400 -0.047 0.000 2.076 228 K HA -0.033 4.273 4.320 -0.022 0.000 0.204 228 K C 2.855 179.420 176.600 -0.058 0.000 1.051 228 K CA 1.753 58.029 56.287 -0.019 0.000 0.949 228 K CB -0.395 32.142 32.500 0.061 0.000 0.726 228 K HN 0.512 nan 8.250 nan 0.000 0.443 229 T N -2.930 111.580 114.554 -0.073 0.000 3.023 229 T HA 0.051 4.388 4.350 -0.022 0.000 0.249 229 T C 1.286 175.911 174.700 -0.124 0.000 1.050 229 T CA 0.044 62.099 62.100 -0.075 0.000 1.088 229 T CB -0.073 68.777 68.868 -0.030 0.000 0.946 229 T HN -0.071 nan 8.240 nan 0.000 0.480 230 T N 2.091 116.497 114.554 -0.247 0.000 2.900 230 T HA 0.228 4.565 4.350 -0.022 0.000 0.307 230 T C -0.164 174.431 174.700 -0.174 0.000 1.065 230 T CA -0.356 61.586 62.100 -0.263 0.000 1.105 230 T CB 0.236 68.759 68.868 -0.576 0.000 0.979 230 T HN 0.271 nan 8.240 nan 0.000 0.544 231 K N 3.387 123.750 120.400 -0.061 0.000 2.368 231 K HA 0.222 4.529 4.320 -0.022 0.000 0.282 231 K C 0.229 176.900 176.600 0.118 0.000 1.035 231 K CA -0.381 55.924 56.287 0.030 0.000 0.973 231 K CB 0.590 33.124 32.500 0.057 0.000 0.957 231 K HN 0.406 nan 8.250 nan 0.000 0.474 232 R N 1.506 122.085 120.500 0.132 0.000 2.637 232 R HA 0.118 4.444 4.340 -0.022 0.000 0.269 232 R C 0.724 177.312 176.300 0.480 0.000 1.089 232 R CA 0.033 56.273 56.100 0.234 0.000 1.177 232 R CB 0.103 30.528 30.300 0.208 0.000 1.091 232 R HN 0.491 nan 8.270 nan 0.000 0.540 233 F N -0.282 119.759 119.950 0.151 0.000 2.202 233 F HA 0.270 4.784 4.527 -0.022 0.000 0.279 233 F C 1.620 177.642 175.800 0.371 0.000 1.077 233 F CA 1.221 59.358 58.000 0.228 0.000 1.193 233 F CB -0.420 38.651 39.000 0.117 0.000 1.090 233 F HN 0.579 nan 8.300 nan 0.000 0.516 234 A N -0.777 122.347 122.820 0.507 0.000 2.628 234 A HA 0.277 4.584 4.320 -0.022 0.000 0.267 234 A C 0.282 178.041 177.584 0.291 0.000 1.159 234 A CA 0.066 52.355 52.037 0.420 0.000 0.972 234 A CB -1.114 18.145 19.000 0.431 0.000 1.211 234 A HN 0.208 nan 8.150 nan 0.000 0.576 235 T N -1.117 113.619 114.554 0.304 0.000 2.913 235 T HA 0.322 4.659 4.350 -0.022 0.000 0.297 235 T C 0.360 175.193 174.700 0.221 0.000 1.029 235 T CA -0.215 62.055 62.100 0.283 0.000 1.104 235 T CB 1.115 70.223 68.868 0.400 0.000 0.964 235 T HN 0.171 nan 8.240 nan 0.000 0.532 236 Q N 0.647 120.547 119.800 0.166 0.000 2.247 236 Q HA 0.245 4.572 4.340 -0.022 0.000 0.211 236 Q C 0.444 176.474 176.000 0.050 0.000 0.861 236 Q CA -0.095 55.766 55.803 0.097 0.000 0.949 236 Q CB 0.427 29.208 28.738 0.071 0.000 1.115 236 Q HN 0.934 nan 8.270 nan 0.000 0.507 237 S N -1.187 114.525 115.700 0.019 0.000 2.611 237 S HA 0.471 4.928 4.470 -0.022 0.000 0.268 237 S C -0.849 173.630 174.600 -0.202 0.000 1.156 237 S CA -0.965 57.176 58.200 -0.097 0.000 0.817 237 S CB 2.079 65.156 63.200 -0.205 0.000 1.122 237 S HN -0.122 nan 8.310 nan 0.000 0.466 238 E N 1.404 121.495 120.200 -0.182 0.000 2.301 238 E HA 0.388 4.725 4.350 -0.022 0.000 0.275 238 E C -0.563 175.570 176.600 -0.778 0.000 1.030 238 E CA -0.224 56.023 56.400 -0.256 0.000 0.852 238 E CB 0.569 30.231 29.700 -0.063 0.000 1.060 238 E HN 0.634 nan 8.360 nan 0.000 0.401 239 H N 2.054 120.481 119.070 -1.073 0.000 2.529 239 H HA 0.446 4.989 4.556 -0.022 0.000 0.348 239 H C -0.547 174.293 175.328 -0.812 0.000 1.152 239 H CA -0.437 55.131 56.048 -0.799 0.000 1.202 239 H CB 1.003 30.283 29.762 -0.802 0.000 1.562 239 H HN 0.283 nan 8.280 nan 0.000 0.515 240 F N 1.004 121.023 119.950 0.115 0.000 2.599 240 F HA 0.411 4.925 4.527 -0.022 0.000 0.311 240 F C -0.305 175.551 175.800 0.093 0.000 1.076 240 F CA -0.771 57.258 58.000 0.048 0.000 0.937 240 F CB 1.734 40.626 39.000 -0.180 0.000 1.282 240 F HN 0.143 nan 8.300 nan 0.000 0.460 241 L N 1.566 122.958 121.223 0.282 0.000 2.322 241 L HA 0.822 5.149 4.340 -0.022 0.000 0.269 241 L C 0.088 177.094 176.870 0.228 0.000 1.012 241 L CA -1.268 53.730 54.840 0.264 0.000 0.815 241 L CB 1.793 43.981 42.059 0.215 0.000 1.295 241 L HN 0.810 nan 8.230 nan 0.000 0.438 242 A N 0.519 123.477 122.820 0.230 0.000 2.425 242 A HA 0.146 4.453 4.320 -0.022 0.000 0.242 242 A C -0.430 177.116 177.584 -0.063 0.000 1.077 242 A CA -0.431 51.678 52.037 0.120 0.000 0.781 242 A CB -0.025 19.043 19.000 0.114 0.000 1.020 242 A HN 0.689 nan 8.150 nan 0.000 0.494 243 D N 2.223 122.517 120.400 -0.177 0.000 2.443 243 D HA 0.241 4.867 4.640 -0.022 0.000 0.239 243 D C -2.061 173.750 176.300 -0.815 0.000 1.136 243 D CA -0.287 53.418 54.000 -0.493 0.000 0.879 243 D CB 0.419 41.065 40.800 -0.257 0.000 1.195 243 D HN 0.336 nan 8.370 nan 0.000 0.443 244 P HA 0.169 nan 4.420 nan 0.000 0.274 244 P C -2.647 173.931 177.300 -1.204 0.000 1.237 244 P CA -1.428 60.679 63.100 -1.655 0.000 0.793 244 P CB -0.113 30.162 31.700 -2.375 0.000 0.977 245 P HA -0.001 nan 4.420 nan 0.000 0.263 245 P C 0.966 177.814 177.300 -0.754 0.000 1.195 245 P CA 1.238 63.836 63.100 -0.837 0.000 0.762 245 P CB -0.244 30.996 31.700 -0.767 0.000 0.799 246 G N 2.210 110.620 108.800 -0.651 0.000 2.218 246 G HA2 -0.165 3.782 3.960 -0.022 0.000 0.216 246 G HA3 -0.165 3.782 3.960 -0.022 0.000 0.216 246 G C -0.234 174.155 174.900 -0.852 0.000 0.994 246 G CA -0.386 44.168 45.100 -0.910 0.000 0.637 246 G HN 0.467 nan 8.290 nan 0.000 0.505 247 L N 0.165 121.021 121.223 -0.612 0.000 2.319 247 L HA 0.684 5.010 4.340 -0.022 0.000 0.267 247 L C 1.733 178.453 176.870 -0.249 0.000 1.011 247 L CA -1.070 53.541 54.840 -0.383 0.000 0.818 247 L CB 1.501 43.385 42.059 -0.293 0.000 1.316 247 L HN 0.348 nan 8.230 nan 0.000 0.432 248 R N 0.358 120.782 120.500 -0.128 0.000 3.517 248 R HA -0.331 3.996 4.340 -0.022 0.000 0.577 248 R C 1.599 177.844 176.300 -0.091 0.000 0.241 248 R CA 2.003 58.061 56.100 -0.069 0.000 1.784 248 R CB -1.611 28.690 30.300 0.001 0.000 0.850 248 R HN 0.863 nan 8.270 nan 0.000 0.625 249 S N 0.749 116.403 115.700 -0.075 0.000 2.469 249 S HA -0.049 4.408 4.470 -0.022 0.000 0.238 249 S C 1.060 175.596 174.600 -0.107 0.000 0.998 249 S CA 1.473 59.630 58.200 -0.071 0.000 0.957 249 S CB -0.086 63.090 63.200 -0.040 0.000 0.764 249 S HN 0.419 nan 8.310 nan 0.000 0.514 250 N N 0.880 119.478 118.700 -0.171 0.000 2.234 250 N HA 0.404 5.131 4.740 -0.022 0.000 0.227 250 N C 1.080 176.440 175.510 -0.250 0.000 1.151 250 N CA 0.616 53.538 53.050 -0.214 0.000 0.865 250 N CB 0.547 38.861 38.487 -0.289 0.000 1.066 250 N HN 0.517 nan 8.380 nan 0.000 0.515 251 A N 0.973 123.660 122.820 -0.220 0.000 2.234 251 A HA -0.140 4.167 4.320 -0.022 0.000 0.216 251 A C 1.423 178.909 177.584 -0.163 0.000 1.167 251 A CA 1.134 53.034 52.037 -0.228 0.000 0.698 251 A CB -0.185 18.717 19.000 -0.163 0.000 0.779 251 A HN 0.317 nan 8.150 nan 0.000 0.475 252 D N -1.002 119.318 120.400 -0.132 0.000 2.369 252 D HA -0.009 4.618 4.640 -0.022 0.000 0.211 252 D C -0.147 176.104 176.300 -0.083 0.000 1.077 252 D CA 0.010 53.957 54.000 -0.088 0.000 0.842 252 D CB -0.065 40.696 40.800 -0.065 0.000 0.947 252 D HN 0.235 nan 8.370 nan 0.000 0.509 253 E N 1.673 121.800 120.200 -0.122 0.000 2.452 253 E HA 0.031 4.368 4.350 -0.022 0.000 0.293 253 E C 1.295 177.866 176.600 -0.048 0.000 1.535 253 E CA 0.033 56.373 56.400 -0.100 0.000 1.816 253 E CB 0.278 29.879 29.700 -0.164 0.000 1.494 253 E HN 0.423 nan 8.360 nan 0.000 0.464 254 T N -2.721 111.824 114.554 -0.015 0.000 2.867 254 T HA -0.080 4.256 4.350 -0.022 0.000 0.268 254 T C 1.919 176.674 174.700 0.091 0.000 1.057 254 T CA 0.913 63.045 62.100 0.053 0.000 1.136 254 T CB 0.126 69.010 68.868 0.025 0.000 0.874 254 T HN 0.178 nan 8.240 nan 0.000 0.466 255 A N 1.733 124.584 122.820 0.052 0.000 1.930 255 A HA -0.013 4.293 4.320 -0.022 0.000 0.217 255 A C 2.316 179.950 177.584 0.083 0.000 1.175 255 A CA 1.801 53.872 52.037 0.057 0.000 0.627 255 A CB -0.722 18.295 19.000 0.028 0.000 0.815 255 A HN 0.556 nan 8.150 nan 0.000 0.443 256 E N -0.802 119.447 120.200 0.082 0.000 2.028 256 E HA -0.215 4.122 4.350 -0.022 0.000 0.191 256 E C 1.820 178.513 176.600 0.156 0.000 0.988 256 E CA 1.748 58.218 56.400 0.117 0.000 0.799 256 E CB -0.709 29.018 29.700 0.046 0.000 0.755 256 E HN 0.595 nan 8.360 nan 0.000 0.447 257 Y N 1.443 121.754 120.300 0.017 0.000 2.114 257 Y HA -0.247 4.290 4.550 -0.022 0.000 0.282 257 Y C 1.817 177.803 175.900 0.142 0.000 1.165 257 Y CA 2.488 60.631 58.100 0.071 0.000 1.148 257 Y CB -0.433 38.027 38.460 0.001 0.000 0.972 257 Y HN 0.120 nan 8.280 nan 0.000 0.504 258 D N -0.190 120.275 120.400 0.108 0.000 2.123 258 D HA -0.193 4.434 4.640 -0.022 0.000 0.196 258 D C 1.776 178.108 176.300 0.053 0.000 0.992 258 D CA 1.843 55.868 54.000 0.043 0.000 0.833 258 D CB -0.533 40.303 40.800 0.060 0.000 0.954 258 D HN 0.476 nan 8.370 nan 0.000 0.455 259 D N -0.235 120.217 120.400 0.087 0.000 2.183 259 D HA -0.008 4.619 4.640 -0.022 0.000 0.203 259 D C 1.900 178.261 176.300 0.102 0.000 0.969 259 D CA 1.101 55.164 54.000 0.105 0.000 0.842 259 D CB 0.014 40.898 40.800 0.140 0.000 0.957 259 D HN 0.094 nan 8.370 nan 0.000 0.484 260 A N -0.260 122.627 122.820 0.113 0.000 1.933 260 A HA -0.108 4.198 4.320 -0.022 0.000 0.218 260 A C 2.409 180.080 177.584 0.145 0.000 1.175 260 A CA 1.286 53.421 52.037 0.164 0.000 0.628 260 A CB -0.721 18.465 19.000 0.309 0.000 0.814 260 A HN 0.200 nan 8.150 nan 0.000 0.444 261 V N -0.294 119.644 119.914 0.040 0.000 2.343 261 V HA -0.241 3.866 4.120 -0.022 0.000 0.247 261 V C 2.626 178.676 176.094 -0.073 0.000 1.051 261 V CA 2.315 64.633 62.300 0.031 0.000 1.036 261 V CB -0.750 31.055 31.823 -0.030 0.000 0.654 261 V HN 0.644 nan 8.190 nan 0.000 0.451 262 R N -0.173 120.316 120.500 -0.019 0.000 2.073 262 R HA -0.137 4.189 4.340 -0.022 0.000 0.234 262 R C 2.184 178.459 176.300 -0.042 0.000 1.134 262 R CA 1.788 57.870 56.100 -0.029 0.000 0.952 262 R CB -0.425 29.891 30.300 0.026 0.000 0.850 262 R HN 0.379 nan 8.270 nan 0.000 0.433 263 V N 0.942 120.854 119.914 -0.003 0.000 2.343 263 V HA -0.235 3.872 4.120 -0.022 0.000 0.247 263 V C 2.425 178.508 176.094 -0.019 0.000 1.051 263 V CA 1.863 64.166 62.300 0.006 0.000 1.036 263 V CB -0.904 30.930 31.823 0.019 0.000 0.654 263 V HN 0.555 nan 8.190 nan 0.000 0.451 264 A N 0.308 123.079 122.820 -0.081 0.000 1.873 264 A HA -0.253 4.054 4.320 -0.022 0.000 0.218 264 A C 2.189 179.656 177.584 -0.194 0.000 1.193 264 A CA 2.418 54.352 52.037 -0.172 0.000 0.629 264 A CB -0.643 18.127 19.000 -0.384 0.000 0.826 264 A HN 0.518 nan 8.150 nan 0.000 0.447 265 I N -0.422 119.907 120.570 -0.403 0.000 2.142 265 I HA -0.278 3.878 4.170 -0.022 0.000 0.240 265 I C 2.966 179.099 176.117 0.027 0.000 1.078 265 I CA 1.246 62.294 61.300 -0.420 0.000 1.343 265 I CB -0.372 37.329 38.000 -0.499 0.000 1.046 265 I HN 0.355 nan 8.210 nan 0.000 0.405 266 A N 0.221 123.049 122.820 0.014 0.000 1.969 266 A HA -0.137 4.169 4.320 -0.022 0.000 0.218 266 A C 2.225 179.890 177.584 0.134 0.000 1.169 266 A CA 1.453 53.536 52.037 0.077 0.000 0.635 266 A CB -0.241 18.791 19.000 0.052 0.000 0.810 266 A HN 0.318 nan 8.150 nan 0.000 0.445 267 M N -1.646 118.048 119.600 0.157 0.000 2.534 267 M HA 0.147 4.613 4.480 -0.022 0.000 0.263 267 M C 1.805 178.259 176.300 0.257 0.000 1.152 267 M CA 1.125 56.566 55.300 0.235 0.000 1.145 267 M CB -0.878 31.903 32.600 0.301 0.000 1.333 267 M HN 0.412 nan 8.290 nan 0.000 0.477 268 G N -0.089 108.867 108.800 0.260 0.000 3.453 268 G HA2 0.411 4.358 3.960 -0.022 0.000 0.263 268 G HA3 0.411 4.358 3.960 -0.022 0.000 0.263 268 G C 0.641 175.659 174.900 0.196 0.000 1.060 268 G CA -0.036 45.204 45.100 0.232 0.000 0.793 268 G HN 0.477 nan 8.290 nan 0.000 0.532 269 G N 0.029 109.014 108.800 0.308 0.000 2.599 269 G HA2 0.532 4.478 3.960 -0.022 0.000 0.264 269 G HA3 0.532 4.478 3.960 -0.022 0.000 0.264 269 G C 0.553 175.382 174.900 -0.119 0.000 1.200 269 G CA 0.177 45.312 45.100 0.059 0.000 0.896 269 G HN 0.536 nan 8.290 nan 0.000 0.536 270 A N -0.447 122.224 122.820 -0.248 0.000 2.507 270 A HA 0.164 4.471 4.320 -0.022 0.000 0.235 270 A C 1.583 179.123 177.584 -0.073 0.000 1.070 270 A CA 0.690 52.624 52.037 -0.171 0.000 0.768 270 A CB 0.165 19.052 19.000 -0.187 0.000 1.011 270 A HN 0.888 nan 8.150 nan 0.000 0.502 271 Q N 1.278 121.040 119.800 -0.064 0.000 2.096 271 Q HA -0.251 4.075 4.340 -0.022 0.000 0.208 271 Q C 1.830 177.819 176.000 -0.019 0.000 0.993 271 Q CA 2.374 58.156 55.803 -0.036 0.000 0.862 271 Q CB -0.255 28.459 28.738 -0.039 0.000 0.915 271 Q HN 0.920 nan 8.270 nan 0.000 0.416 272 A N 0.080 122.886 122.820 -0.023 0.000 2.208 272 A HA 0.186 4.493 4.320 -0.022 0.000 0.209 272 A C 0.683 178.269 177.584 0.004 0.000 1.161 272 A CA -0.179 51.852 52.037 -0.010 0.000 0.782 272 A CB -0.122 18.869 19.000 -0.016 0.000 0.816 272 A HN 0.332 nan 8.150 nan 0.000 0.477 273 L N 0.749 121.980 121.223 0.013 0.000 2.453 273 L HA 0.060 4.387 4.340 -0.022 0.000 0.272 273 L C 0.916 177.818 176.870 0.054 0.000 1.182 273 L CA -0.766 54.100 54.840 0.043 0.000 0.858 273 L CB 0.118 42.226 42.059 0.082 0.000 1.120 273 L HN 0.248 nan 8.230 nan 0.000 0.474 274 N N 1.076 119.806 118.700 0.050 0.000 2.272 274 N HA -0.152 4.575 4.740 -0.022 0.000 0.185 274 N C 1.710 177.254 175.510 0.056 0.000 1.014 274 N CA 1.554 54.630 53.050 0.043 0.000 0.870 274 N CB -0.081 38.426 38.487 0.034 0.000 0.975 274 N HN 0.741 nan 8.380 nan 0.000 0.433 275 S N -0.958 114.791 115.700 0.082 0.000 2.561 275 S HA 0.034 4.491 4.470 -0.022 0.000 0.225 275 S C 0.807 175.469 174.600 0.103 0.000 0.977 275 S CA 0.018 58.270 58.200 0.087 0.000 0.926 275 S CB -0.270 62.992 63.200 0.104 0.000 0.769 275 S HN 0.021 nan 8.310 nan 0.000 0.533 276 T N 3.400 118.020 114.554 0.109 0.000 2.794 276 T HA 0.312 4.648 4.350 -0.022 0.000 0.296 276 T C 0.636 175.381 174.700 0.075 0.000 0.949 276 T CA -0.520 61.646 62.100 0.109 0.000 1.101 276 T CB 1.040 69.964 68.868 0.094 0.000 0.905 276 T HN 0.124 nan 8.240 nan 0.000 0.516 277 K N 1.788 122.235 120.400 0.079 0.000 2.355 277 K HA 0.127 4.433 4.320 -0.022 0.000 0.198 277 K C 0.916 177.553 176.600 0.061 0.000 1.039 277 K CA -0.213 56.113 56.287 0.065 0.000 1.075 277 K CB 0.394 32.934 32.500 0.067 0.000 0.870 277 K HN 0.430 nan 8.250 nan 0.000 0.540 278 R N 2.618 123.153 120.500 0.059 0.000 2.570 278 R HA 0.014 4.341 4.340 -0.022 0.000 0.277 278 R C 0.159 176.444 176.300 -0.026 0.000 1.039 278 R CA 0.291 56.396 56.100 0.009 0.000 1.065 278 R CB 0.497 30.794 30.300 -0.004 0.000 0.964 278 R HN 0.111 nan 8.270 nan 0.000 0.428 279 S N 4.012 119.680 115.700 -0.054 0.000 2.669 279 S HA 0.274 4.730 4.470 -0.022 0.000 0.270 279 S C -1.905 172.668 174.600 -0.045 0.000 1.225 279 S CA -1.321 56.867 58.200 -0.019 0.000 0.991 279 S CB 1.565 64.780 63.200 0.026 0.000 0.987 279 S HN 0.500 nan 8.310 nan 0.000 0.552 280 P HA -0.072 nan 4.420 nan 0.000 0.217 280 P C 1.263 178.581 177.300 0.029 0.000 1.150 280 P CA 0.957 64.067 63.100 0.016 0.000 0.832 280 P CB -0.080 31.652 31.700 0.054 0.000 0.787 281 W N 0.804 122.041 121.300 -0.105 0.000 2.381 281 W HA -0.161 4.486 4.660 -0.022 0.000 0.301 281 W C 1.673 178.080 176.519 -0.186 0.000 1.205 281 W CA 1.301 58.577 57.345 -0.115 0.000 1.285 281 W CB -0.332 29.071 29.460 -0.094 0.000 1.133 281 W HN 0.022 nan 8.180 nan 0.000 0.521 282 Q N -0.368 119.205 119.800 -0.379 0.000 2.167 282 Q HA -0.151 4.176 4.340 -0.022 0.000 0.202 282 Q C 2.040 177.613 176.000 -0.710 0.000 0.970 282 Q CA 2.151 57.440 55.803 -0.857 0.000 0.855 282 Q CB -0.435 27.643 28.738 -1.101 0.000 0.911 282 Q HN 0.114 nan 8.270 nan 0.000 0.438 283 T N 0.723 115.043 114.554 -0.390 0.000 2.788 283 T HA -0.125 4.211 4.350 -0.022 0.000 0.268 283 T C 1.879 176.449 174.700 -0.216 0.000 1.044 283 T CA 1.145 63.109 62.100 -0.227 0.000 1.139 283 T CB -0.169 68.620 68.868 -0.132 0.000 0.867 283 T HN 0.381 nan 8.240 nan 0.000 0.454 284 A N 1.304 123.934 122.820 -0.318 0.000 1.930 284 A HA -0.101 4.205 4.320 -0.022 0.000 0.217 284 A C 2.259 179.646 177.584 -0.328 0.000 1.175 284 A CA 1.191 53.028 52.037 -0.333 0.000 0.627 284 A CB -0.520 18.200 19.000 -0.467 0.000 0.815 284 A HN 0.517 nan 8.150 nan 0.000 0.443 285 Q N -0.654 118.873 119.800 -0.456 0.000 2.167 285 Q HA -0.082 4.244 4.340 -0.022 0.000 0.202 285 Q C 2.151 178.282 176.000 0.219 0.000 0.970 285 Q CA 1.113 56.834 55.803 -0.136 0.000 0.855 285 Q CB -0.367 28.291 28.738 -0.133 0.000 0.911 285 Q HN 0.681 nan 8.270 nan 0.000 0.438 286 G N 0.724 109.621 108.800 0.162 0.000 2.402 286 G HA2 -0.181 3.766 3.960 -0.022 0.000 0.216 286 G HA3 -0.181 3.766 3.960 -0.022 0.000 0.216 286 G C 1.375 176.352 174.900 0.128 0.000 1.162 286 G CA 0.368 45.590 45.100 0.203 0.000 0.777 286 G HN 0.155 nan 8.290 nan 0.000 0.539 287 L N -1.079 120.175 121.223 0.051 0.000 2.131 287 L HA 0.034 4.360 4.340 -0.022 0.000 0.206 287 L C 2.540 179.415 176.870 0.009 0.000 1.087 287 L CA 0.801 55.643 54.840 0.002 0.000 0.767 287 L CB -0.607 41.421 42.059 -0.052 0.000 0.917 287 L HN 0.263 nan 8.230 nan 0.000 0.441 288 Y N 0.323 120.558 120.300 -0.108 0.000 2.139 288 Y HA -0.293 4.243 4.550 -0.024 0.000 0.282 288 Y C 1.780 177.480 175.900 -0.333 0.000 1.179 288 Y CA 1.943 59.893 58.100 -0.250 0.000 1.161 288 Y CB -0.301 37.984 38.460 -0.291 0.000 0.970 288 Y HN 0.101 nan 8.280 nan 0.000 0.511 289 W N -0.613 120.829 121.300 0.237 0.000 3.353 289 W HA 0.346 4.991 4.660 -0.025 0.000 0.304 289 W C 2.019 178.664 176.519 0.210 0.000 1.273 289 W CA 0.284 57.790 57.345 0.267 0.000 1.773 289 W CB -0.597 29.084 29.460 0.368 0.000 1.095 289 W HN 0.124 nan 8.180 nan 0.000 0.676 290 A N 0.161 123.122 122.820 0.234 0.000 1.873 290 A HA -0.237 4.070 4.320 -0.022 0.000 0.211 290 A C 0.499 178.315 177.584 0.388 0.000 1.218 290 A CA 1.396 53.553 52.037 0.200 0.000 0.659 290 A CB -1.414 17.595 19.000 0.014 0.000 0.853 290 A HN 0.373 nan 8.150 nan 0.000 0.466 291 Y N 0.276 120.536 120.300 -0.067 0.000 3.108 291 Y HA -0.162 4.375 4.550 -0.022 0.000 0.208 291 Y C -0.122 175.776 175.900 -0.004 0.000 1.245 291 Y CA 0.646 58.681 58.100 -0.108 0.000 1.171 291 Y CB -1.939 36.410 38.460 -0.184 0.000 1.331 291 Y HN 0.446 nan 8.280 nan 0.000 0.534 292 D N 0.860 121.344 120.400 0.141 0.000 2.870 292 D HA 0.285 4.912 4.640 -0.022 0.000 0.241 292 D C 1.508 177.919 176.300 0.186 0.000 1.234 292 D CA 1.130 55.268 54.000 0.230 0.000 0.844 292 D CB -0.332 40.602 40.800 0.224 0.000 1.051 292 D HN 0.744 nan 8.370 nan 0.000 0.469 293 G N 0.692 109.481 108.800 -0.018 0.000 2.147 293 G HA2 -0.275 3.672 3.960 -0.022 0.000 0.244 293 G HA3 -0.275 3.672 3.960 -0.022 0.000 0.244 293 G C 0.521 175.377 174.900 -0.073 0.000 1.005 293 G CA 0.065 45.084 45.100 -0.134 0.000 0.713 293 G HN 0.336 nan 8.290 nan 0.000 0.515 294 S N 0.260 115.895 115.700 -0.108 0.000 2.603 294 S HA 0.408 4.865 4.470 -0.022 0.000 0.268 294 S C 0.697 175.197 174.600 -0.166 0.000 1.317 294 S CA -0.675 57.449 58.200 -0.128 0.000 1.012 294 S CB 0.534 63.639 63.200 -0.157 0.000 0.926 294 S HN 0.433 nan 8.310 nan 0.000 0.539 295 N N 1.566 120.139 118.700 -0.211 0.000 2.357 295 N HA 0.055 4.782 4.740 -0.022 0.000 0.257 295 N C 0.843 176.163 175.510 -0.317 0.000 1.250 295 N CA 0.353 53.217 53.050 -0.310 0.000 0.862 295 N CB -0.325 37.828 38.487 -0.557 0.000 1.066 295 N HN 0.680 nan 8.380 nan 0.000 0.468 296 L N 0.357 121.428 121.223 -0.253 0.000 5.051 296 L HA -0.321 4.005 4.340 -0.022 0.000 0.432 296 L C 0.766 177.512 176.870 -0.206 0.000 1.055 296 L CA 0.720 55.437 54.840 -0.205 0.000 1.095 296 L CB -1.362 40.563 42.059 -0.222 0.000 1.957 296 L HN 0.580 nan 8.230 nan 0.000 0.727 297 I N -1.849 118.575 120.570 -0.244 0.000 3.673 297 I HA 0.375 4.532 4.170 -0.022 0.000 0.281 297 I C 1.558 177.530 176.117 -0.241 0.000 1.182 297 I CA 0.771 61.865 61.300 -0.344 0.000 1.391 297 I CB 0.684 38.359 38.000 -0.542 0.000 1.383 297 I HN 0.420 nan 8.210 nan 0.000 0.456 298 G N 1.528 110.186 108.800 -0.237 0.000 2.615 298 G HA2 -0.210 3.737 3.960 -0.022 0.000 0.218 298 G HA3 -0.210 3.737 3.960 -0.022 0.000 0.218 298 G C 0.025 174.688 174.900 -0.395 0.000 1.339 298 G CA -0.169 44.715 45.100 -0.360 0.000 0.884 298 G HN 0.399 nan 8.290 nan 0.000 0.559 299 T N -1.661 112.637 114.554 -0.425 0.000 2.923 299 T HA 0.707 5.043 4.350 -0.022 0.000 0.281 299 T C -1.309 173.289 174.700 -0.170 0.000 0.995 299 T CA -0.657 61.283 62.100 -0.265 0.000 0.985 299 T CB 2.032 70.709 68.868 -0.320 0.000 1.114 299 T HN 0.360 nan 8.240 nan 0.000 0.548 300 P HA 0.003 nan 4.420 nan 0.000 0.216 300 P C -1.585 175.214 177.300 -0.835 0.000 1.153 300 P CA 1.184 63.934 63.100 -0.583 0.000 0.858 300 P CB -1.249 30.078 31.700 -0.621 0.000 0.789 301 P HA -0.171 nan 4.420 nan 0.000 0.216 301 P C 1.594 178.729 177.300 -0.275 0.000 1.150 301 P CA 1.488 64.350 63.100 -0.396 0.000 0.843 301 P CB -0.306 31.160 31.700 -0.390 0.000 0.787 302 R N -1.421 118.936 120.500 -0.240 0.000 2.080 302 R HA -0.186 4.141 4.340 -0.022 0.000 0.236 302 R C 2.127 178.332 176.300 -0.157 0.000 1.137 302 R CA 1.547 57.579 56.100 -0.113 0.000 0.943 302 R CB -1.050 29.253 30.300 0.004 0.000 0.846 302 R HN 0.042 nan 8.270 nan 0.000 0.431 303 F N 0.514 120.039 119.950 -0.708 0.000 2.102 303 F HA -0.184 4.331 4.527 -0.020 0.000 0.298 303 F C 1.590 177.147 175.800 -0.404 0.000 1.105 303 F CA 1.207 58.665 58.000 -0.904 0.000 1.239 303 F CB -0.766 37.241 39.000 -1.654 0.000 0.991 303 F HN 0.037 nan 8.300 nan 0.000 0.474 304 Y N 0.215 120.377 120.300 -0.231 0.000 2.207 304 Y HA -0.238 4.298 4.550 -0.022 0.000 0.287 304 Y C 2.314 178.096 175.900 -0.197 0.000 1.156 304 Y CA 1.584 59.538 58.100 -0.243 0.000 1.182 304 Y CB -1.762 36.520 38.460 -0.297 0.000 0.979 304 Y HN 0.135 nan 8.280 nan 0.000 0.521 305 N N -0.458 118.239 118.700 -0.006 0.000 2.270 305 N HA -0.113 4.613 4.740 -0.022 0.000 0.181 305 N C 1.672 177.241 175.510 0.097 0.000 1.016 305 N CA 0.955 54.050 53.050 0.075 0.000 0.870 305 N CB -0.234 38.320 38.487 0.112 0.000 0.979 305 N HN 0.445 nan 8.380 nan 0.000 0.431 306 Q N 0.040 119.852 119.800 0.020 0.000 2.119 306 Q HA -0.032 4.295 4.340 -0.022 0.000 0.201 306 Q C 1.773 177.785 176.000 0.020 0.000 0.972 306 Q CA 0.898 56.731 55.803 0.050 0.000 0.847 306 Q CB -0.010 28.777 28.738 0.081 0.000 0.903 306 Q HN 0.472 nan 8.270 nan 0.000 0.433 307 I N -0.154 120.355 120.570 -0.102 0.000 2.202 307 I HA -0.221 3.935 4.170 -0.022 0.000 0.242 307 I C 2.205 178.367 176.117 0.075 0.000 1.091 307 I CA 0.780 62.053 61.300 -0.045 0.000 1.368 307 I CB -0.329 37.624 38.000 -0.079 0.000 1.058 307 I HN 0.012 nan 8.210 nan 0.000 0.410 308 V N 1.114 121.068 119.914 0.066 0.000 2.469 308 V HA -0.269 3.838 4.120 -0.022 0.000 0.251 308 V C 2.575 178.704 176.094 0.058 0.000 1.064 308 V CA 1.771 64.075 62.300 0.005 0.000 1.066 308 V CB -0.844 30.854 31.823 -0.208 0.000 0.667 308 V HN 0.377 nan 8.190 nan 0.000 0.461 309 R N -0.261 120.353 120.500 0.190 0.000 2.081 309 R HA -0.192 4.134 4.340 -0.022 0.000 0.235 309 R C 2.504 178.848 176.300 0.072 0.000 1.131 309 R CA 1.857 58.077 56.100 0.201 0.000 0.960 309 R CB -0.377 30.073 30.300 0.250 0.000 0.856 309 R HN 0.411 nan 8.270 nan 0.000 0.436 310 R N 1.063 121.675 120.500 0.185 0.000 2.073 310 R HA -0.075 4.252 4.340 -0.022 0.000 0.234 310 R C 2.103 178.443 176.300 0.067 0.000 1.134 310 R CA 1.387 57.606 56.100 0.199 0.000 0.952 310 R CB -0.278 30.140 30.300 0.197 0.000 0.850 310 R HN 0.153 nan 8.270 nan 0.000 0.433 311 I N 0.661 121.284 120.570 0.088 0.000 2.127 311 I HA -0.295 3.862 4.170 -0.022 0.000 0.241 311 I C 2.520 178.704 176.117 0.111 0.000 1.075 311 I CA 1.395 62.767 61.300 0.120 0.000 1.334 311 I CB -0.602 37.485 38.000 0.146 0.000 1.040 311 I HN 0.372 nan 8.210 nan 0.000 0.405 312 A N 0.611 123.480 122.820 0.081 0.000 1.873 312 A HA -0.204 4.103 4.320 -0.022 0.000 0.218 312 A C 2.404 180.030 177.584 0.071 0.000 1.193 312 A CA 2.327 54.430 52.037 0.110 0.000 0.629 312 A CB -1.145 17.753 19.000 -0.171 0.000 0.826 312 A HN 0.265 nan 8.150 nan 0.000 0.447 313 V N -0.404 119.391 119.914 -0.199 0.000 2.515 313 V HA -0.189 3.918 4.120 -0.022 0.000 0.250 313 V C 2.677 178.724 176.094 -0.078 0.000 1.058 313 V CA 2.320 64.507 62.300 -0.189 0.000 1.064 313 V CB -1.180 30.266 31.823 -0.628 0.000 0.675 313 V HN 0.627 nan 8.190 nan 0.000 0.461 314 T N -0.883 113.580 114.554 -0.152 0.000 2.821 314 T HA -0.139 4.197 4.350 -0.022 0.000 0.267 314 T C 1.157 175.562 174.700 -0.492 0.000 1.046 314 T CA 1.497 63.387 62.100 -0.351 0.000 1.139 314 T CB -0.269 68.267 68.868 -0.553 0.000 0.871 314 T HN 0.540 nan 8.240 nan 0.000 0.454 315 Y N 2.005 122.327 120.300 0.038 0.000 2.720 315 Y HA 0.310 4.846 4.550 -0.023 0.000 0.277 315 Y C 0.745 176.763 175.900 0.197 0.000 1.144 315 Y CA -1.267 56.867 58.100 0.056 0.000 1.221 315 Y CB -0.319 38.055 38.460 -0.144 0.000 1.163 315 Y HN 0.174 nan 8.280 nan 0.000 0.537 316 K N -0.167 120.409 120.400 0.293 0.000 2.319 316 K HA 0.141 4.448 4.320 -0.022 0.000 0.265 316 K C 0.330 177.059 176.600 0.214 0.000 1.000 316 K CA -0.297 56.177 56.287 0.312 0.000 0.943 316 K CB 1.123 33.805 32.500 0.302 0.000 0.950 316 K HN 0.150 nan 8.250 nan 0.000 0.485 317 K N 0.798 121.303 120.400 0.174 0.000 2.116 317 K HA -0.037 4.270 4.320 -0.022 0.000 0.203 317 K C 0.040 176.692 176.600 0.087 0.000 1.052 317 K CA 1.141 57.504 56.287 0.126 0.000 0.952 317 K CB 0.160 32.724 32.500 0.107 0.000 0.729 317 K HN 0.630 nan 8.250 nan 0.000 0.446 318 E N -0.478 119.760 120.200 0.064 0.000 2.212 318 E HA 0.146 4.482 4.350 -0.022 0.000 0.268 318 E C 0.497 177.131 176.600 0.057 0.000 0.902 318 E CA -0.068 56.362 56.400 0.051 0.000 0.779 318 E CB 1.619 31.337 29.700 0.030 0.000 1.172 318 E HN 0.186 nan 8.360 nan 0.000 0.409 319 E N 2.017 122.251 120.200 0.056 0.000 2.204 319 E HA -0.151 4.186 4.350 -0.022 0.000 0.195 319 E C 0.487 177.123 176.600 0.061 0.000 0.990 319 E CA 1.285 57.720 56.400 0.059 0.000 0.821 319 E CB -0.220 29.511 29.700 0.052 0.000 0.750 319 E HN 0.429 nan 8.360 nan 0.000 0.477 320 D N -0.671 119.760 120.400 0.052 0.000 2.352 320 D HA 0.267 4.894 4.640 -0.022 0.000 0.245 320 D C 0.896 177.229 176.300 0.056 0.000 1.224 320 D CA -0.244 53.787 54.000 0.053 0.000 0.879 320 D CB 0.700 41.528 40.800 0.046 0.000 1.057 320 D HN 0.214 nan 8.370 nan 0.000 0.491 321 L N 3.053 124.324 121.223 0.080 0.000 2.156 321 L HA -0.015 4.311 4.340 -0.022 0.000 0.208 321 L C 2.178 179.102 176.870 0.091 0.000 1.095 321 L CA 0.904 55.808 54.840 0.107 0.000 0.770 321 L CB -0.117 42.021 42.059 0.132 0.000 0.914 321 L HN 0.493 nan 8.230 nan 0.000 0.439 322 A N -0.451 122.419 122.820 0.082 0.000 1.935 322 A HA -0.007 4.300 4.320 -0.022 0.000 0.214 322 A C 0.878 178.522 177.584 0.099 0.000 1.178 322 A CA 0.801 52.892 52.037 0.091 0.000 0.640 322 A CB -0.017 19.030 19.000 0.078 0.000 0.825 322 A HN 0.415 nan 8.150 nan 0.000 0.447 323 N N 0.279 119.026 118.700 0.077 0.000 2.844 323 N HA 0.264 4.991 4.740 -0.022 0.000 0.268 323 N C -1.191 174.356 175.510 0.060 0.000 1.574 323 N CA 0.190 53.289 53.050 0.082 0.000 0.838 323 N CB 1.185 39.715 38.487 0.071 0.000 1.177 323 N HN 0.171 nan 8.380 nan 0.000 0.495 324 S N 0.675 116.401 115.700 0.044 0.000 2.706 324 S HA 0.172 4.628 4.470 -0.022 0.000 0.270 324 S C 0.539 175.140 174.600 0.002 0.000 1.163 324 S CA -0.494 57.716 58.200 0.018 0.000 1.042 324 S CB 1.001 64.194 63.200 -0.012 0.000 1.079 324 S HN 0.103 nan 8.310 nan 0.000 0.474 325 E N 3.044 123.278 120.200 0.057 0.000 2.204 325 E HA -0.053 4.284 4.350 -0.022 0.000 0.194 325 E C 2.006 178.645 176.600 0.065 0.000 0.989 325 E CA 0.890 57.355 56.400 0.108 0.000 0.824 325 E CB -0.157 29.634 29.700 0.153 0.000 0.756 325 E HN 0.567 nan 8.360 nan 0.000 0.477 326 V N 2.280 122.209 119.914 0.025 0.000 2.295 326 V HA -0.243 3.864 4.120 -0.022 0.000 0.246 326 V C 1.967 178.002 176.094 -0.099 0.000 1.049 326 V CA 1.674 63.984 62.300 0.016 0.000 1.024 326 V CB -0.455 31.383 31.823 0.025 0.000 0.648 326 V HN 0.209 nan 8.190 nan 0.000 0.447 327 N N 0.618 119.179 118.700 -0.232 0.000 2.106 327 N HA -0.115 4.611 4.740 -0.022 0.000 0.188 327 N C 1.692 176.690 175.510 -0.853 0.000 1.029 327 N CA 1.309 53.979 53.050 -0.634 0.000 0.848 327 N CB -0.626 37.514 38.487 -0.579 0.000 1.007 327 N HN 0.428 nan 8.380 nan 0.000 0.423 328 N N 1.189 119.593 118.700 -0.494 0.000 2.104 328 N HA -0.107 4.620 4.740 -0.022 0.000 0.190 328 N C 1.564 176.725 175.510 -0.581 0.000 1.024 328 N CA 1.311 54.049 53.050 -0.520 0.000 0.853 328 N CB -0.414 37.828 38.487 -0.409 0.000 1.008 328 N HN 0.266 nan 8.380 nan 0.000 0.424 329 A N 0.480 123.118 122.820 -0.304 0.000 1.897 329 A HA -0.118 4.189 4.320 -0.022 0.000 0.215 329 A C 2.029 179.772 177.584 0.264 0.000 1.181 329 A CA 1.548 53.592 52.037 0.011 0.000 0.620 329 A CB -0.611 18.637 19.000 0.413 0.000 0.821 329 A HN 0.227 nan 8.150 nan 0.000 0.443 330 D N -0.757 119.720 120.400 0.128 0.000 2.092 330 D HA -0.159 4.468 4.640 -0.022 0.000 0.193 330 D C 1.621 178.151 176.300 0.384 0.000 0.994 330 D CA 1.466 55.625 54.000 0.266 0.000 0.828 330 D CB -0.268 40.614 40.800 0.136 0.000 0.963 330 D HN 0.304 nan 8.370 nan 0.000 0.450 331 F N 1.029 121.080 119.950 0.169 0.000 2.113 331 F HA 0.124 4.638 4.527 -0.022 0.000 0.297 331 F C 2.619 178.573 175.800 0.256 0.000 1.103 331 F CA 0.737 58.874 58.000 0.229 0.000 1.248 331 F CB -1.521 37.558 39.000 0.131 0.000 0.999 331 F HN 0.009 nan 8.300 nan 0.000 0.475 332 A N 0.018 123.000 122.820 0.270 0.000 1.940 332 A HA -0.243 4.064 4.320 -0.022 0.000 0.219 332 A C 2.321 180.199 177.584 0.490 0.000 1.176 332 A CA 2.094 54.288 52.037 0.262 0.000 0.631 332 A CB -0.675 18.238 19.000 -0.145 0.000 0.814 332 A HN 0.236 nan 8.150 nan 0.000 0.446 333 R N -0.451 120.355 120.500 0.510 0.000 2.057 333 R HA -0.039 4.288 4.340 -0.022 0.000 0.229 333 R C 1.957 178.240 176.300 -0.027 0.000 1.136 333 R CA 1.665 57.960 56.100 0.326 0.000 0.952 333 R CB -1.107 29.338 30.300 0.242 0.000 0.848 333 R HN 0.418 nan 8.270 nan 0.000 0.430 334 L N -0.083 121.024 121.223 -0.193 0.000 1.990 334 L HA -0.097 4.229 4.340 -0.022 0.000 0.213 334 L C 1.980 178.556 176.870 -0.490 0.000 1.072 334 L CA 1.893 56.356 54.840 -0.629 0.000 0.755 334 L CB -0.760 40.916 42.059 -0.638 0.000 0.889 334 L HN 0.223 nan 8.230 nan 0.000 0.432 335 F N -0.345 119.468 119.950 -0.228 0.000 2.269 335 F HA -0.149 4.364 4.527 -0.023 0.000 0.301 335 F C 2.399 178.003 175.800 -0.327 0.000 1.082 335 F CA 1.163 58.932 58.000 -0.385 0.000 1.360 335 F CB -0.910 37.706 39.000 -0.640 0.000 1.041 335 F HN 0.235 nan 8.300 nan 0.000 0.512 336 A N 0.147 122.952 122.820 -0.024 0.000 1.854 336 A HA -0.085 4.221 4.320 -0.022 0.000 0.214 336 A C 2.195 179.682 177.584 -0.161 0.000 1.192 336 A CA 1.223 53.219 52.037 -0.068 0.000 0.611 336 A CB -1.013 17.882 19.000 -0.176 0.000 0.832 336 A HN 0.329 nan 8.150 nan 0.000 0.442 337 L N -0.611 120.492 121.223 -0.199 0.000 2.012 337 L HA -0.180 4.146 4.340 -0.022 0.000 0.210 337 L C 2.570 179.352 176.870 -0.147 0.000 1.073 337 L CA 1.268 56.019 54.840 -0.150 0.000 0.748 337 L CB -0.603 41.376 42.059 -0.134 0.000 0.891 337 L HN 0.244 nan 8.230 nan 0.000 0.431 338 V N -0.343 119.428 119.914 -0.239 0.000 2.261 338 V HA -0.295 3.812 4.120 -0.022 0.000 0.246 338 V C 2.011 177.991 176.094 -0.189 0.000 1.047 338 V CA 1.996 64.141 62.300 -0.258 0.000 1.015 338 V CB -0.432 31.148 31.823 -0.405 0.000 0.642 338 V HN 0.445 nan 8.190 nan 0.000 0.446 339 D N -0.580 119.727 120.400 -0.154 0.000 2.269 339 D HA -0.061 4.566 4.640 -0.022 0.000 0.208 339 D C 2.042 178.309 176.300 -0.056 0.000 0.963 339 D CA 0.786 54.740 54.000 -0.076 0.000 0.864 339 D CB 0.159 40.967 40.800 0.014 0.000 0.936 339 D HN 0.316 nan 8.370 nan 0.000 0.505 340 V N 1.262 121.149 119.914 -0.046 0.000 2.346 340 V HA -0.151 3.956 4.120 -0.022 0.000 0.244 340 V C 2.568 178.650 176.094 -0.020 0.000 1.037 340 V CA 1.587 63.888 62.300 0.002 0.000 1.029 340 V CB -0.677 31.158 31.823 0.019 0.000 0.663 340 V HN 0.143 nan 8.190 nan 0.000 0.454 341 A N -1.024 121.778 122.820 -0.031 0.000 1.908 341 A HA -0.315 3.991 4.320 -0.022 0.000 0.218 341 A C 2.406 179.969 177.584 -0.036 0.000 1.181 341 A CA 2.268 54.287 52.037 -0.030 0.000 0.627 341 A CB -1.268 17.698 19.000 -0.058 0.000 0.818 341 A HN 0.591 nan 8.150 nan 0.000 0.445 342 C N -1.237 118.031 119.300 -0.054 0.000 2.429 342 C HA -0.094 4.353 4.460 -0.022 0.000 0.277 342 C C 3.019 178.046 174.990 0.063 0.000 1.262 342 C CA 1.938 60.964 59.018 0.014 0.000 1.733 342 C CB -1.503 26.192 27.740 -0.074 0.000 2.010 342 C HN 0.636 nan 8.230 nan 0.000 0.483 343 T N 0.461 114.962 114.554 -0.088 0.000 2.652 343 T HA -0.157 4.179 4.350 -0.022 0.000 0.267 343 T C 1.354 175.961 174.700 -0.155 0.000 1.039 343 T CA 2.062 64.027 62.100 -0.225 0.000 1.153 343 T CB -0.467 68.016 68.868 -0.641 0.000 0.863 343 T HN 0.549 nan 8.240 nan 0.000 0.428 344 D N 1.113 121.444 120.400 -0.115 0.000 2.144 344 D HA -0.007 4.619 4.640 -0.022 0.000 0.199 344 D C 2.275 178.636 176.300 0.101 0.000 0.984 344 D CA 1.123 55.133 54.000 0.017 0.000 0.834 344 D CB -0.431 40.453 40.800 0.139 0.000 0.955 344 D HN 0.401 nan 8.370 nan 0.000 0.465 345 A N 0.625 123.482 122.820 0.061 0.000 1.972 345 A HA -0.010 4.297 4.320 -0.022 0.000 0.219 345 A C 2.360 179.918 177.584 -0.043 0.000 1.169 345 A CA 1.931 53.974 52.037 0.009 0.000 0.635 345 A CB -0.913 18.066 19.000 -0.035 0.000 0.810 345 A HN 0.304 nan 8.150 nan 0.000 0.446 346 G N -0.072 108.768 108.800 0.068 0.000 2.408 346 G HA2 -0.136 3.811 3.960 -0.022 0.000 0.217 346 G HA3 -0.136 3.811 3.960 -0.022 0.000 0.217 346 G C 1.520 176.507 174.900 0.145 0.000 1.150 346 G CA 1.018 46.170 45.100 0.087 0.000 0.776 346 G HN 0.466 nan 8.290 nan 0.000 0.542 347 I N -0.301 120.311 120.570 0.069 0.000 2.113 347 I HA -0.113 4.044 4.170 -0.022 0.000 0.238 347 I C 2.429 178.441 176.117 -0.175 0.000 1.070 347 I CA 1.100 62.339 61.300 -0.102 0.000 1.332 347 I CB -0.278 37.462 38.000 -0.433 0.000 1.044 347 I HN 0.079 nan 8.210 nan 0.000 0.402 348 F N 1.076 121.033 119.950 0.013 0.000 2.234 348 F HA -0.184 4.329 4.527 -0.023 0.000 0.299 348 F C 2.948 178.749 175.800 0.001 0.000 1.087 348 F CA 1.442 59.430 58.000 -0.020 0.000 1.340 348 F CB -0.808 38.138 39.000 -0.090 0.000 1.031 348 F HN 0.133 nan 8.300 nan 0.000 0.500 349 S N -0.713 115.071 115.700 0.140 0.000 2.383 349 S HA -0.220 4.236 4.470 -0.022 0.000 0.227 349 S C 2.045 176.689 174.600 0.073 0.000 1.026 349 S CA 0.728 58.952 58.200 0.040 0.000 0.981 349 S CB -1.071 62.087 63.200 -0.070 0.000 0.818 349 S HN 0.517 nan 8.310 nan 0.000 0.472 350 W N 2.187 123.479 121.300 -0.012 0.000 2.418 350 W HA 0.078 4.723 4.660 -0.023 0.000 0.292 350 W C 2.556 179.189 176.519 0.191 0.000 1.213 350 W CA 1.150 58.558 57.345 0.105 0.000 1.283 350 W CB -0.137 29.434 29.460 0.185 0.000 1.119 350 W HN 0.429 nan 8.180 nan 0.000 0.542 351 K N 0.708 121.257 120.400 0.249 0.000 2.057 351 K HA -0.185 4.121 4.320 -0.022 0.000 0.206 351 K C 1.658 178.331 176.600 0.122 0.000 1.050 351 K CA 1.336 57.714 56.287 0.151 0.000 0.935 351 K CB -0.069 32.449 32.500 0.030 0.000 0.715 351 K HN -0.084 nan 8.250 nan 0.000 0.439 352 E N 0.884 121.146 120.200 0.102 0.000 2.152 352 E HA -0.127 4.209 4.350 -0.022 0.000 0.192 352 E C 1.890 178.570 176.600 0.133 0.000 0.983 352 E CA 0.890 57.360 56.400 0.116 0.000 0.818 352 E CB 0.053 29.848 29.700 0.160 0.000 0.758 352 E HN 0.324 nan 8.360 nan 0.000 0.467 353 K N -0.208 120.166 120.400 -0.043 0.000 2.032 353 K HA -0.161 4.145 4.320 -0.022 0.000 0.209 353 K C 1.942 178.385 176.600 -0.261 0.000 1.048 353 K CA 1.521 57.658 56.287 -0.250 0.000 0.927 353 K CB -0.219 31.840 32.500 -0.736 0.000 0.712 353 K HN 0.180 nan 8.250 nan 0.000 0.441 354 W N 0.950 122.198 121.300 -0.087 0.000 2.905 354 W HA -0.032 4.615 4.660 -0.022 0.000 0.251 354 W C 2.090 178.614 176.519 0.009 0.000 1.305 354 W CA 0.239 57.546 57.345 -0.063 0.000 1.465 354 W CB 0.088 29.473 29.460 -0.126 0.000 1.122 354 W HN 0.214 nan 8.180 nan 0.000 0.659 355 E N 0.328 120.611 120.200 0.138 0.000 2.046 355 E HA -0.161 4.175 4.350 -0.022 0.000 0.190 355 E C 1.504 178.054 176.600 -0.084 0.000 0.982 355 E CA 1.581 57.946 56.400 -0.058 0.000 0.800 355 E CB -0.636 28.870 29.700 -0.322 0.000 0.756 355 E HN 0.217 nan 8.360 nan 0.000 0.449 356 F N 0.634 120.685 119.950 0.167 0.000 2.473 356 F HA 0.293 4.807 4.527 -0.022 0.000 0.294 356 F C 0.644 176.563 175.800 0.199 0.000 1.103 356 F CA 0.833 58.937 58.000 0.173 0.000 1.442 356 F CB -0.043 39.082 39.000 0.209 0.000 1.097 356 F HN -0.031 nan 8.300 nan 0.000 0.547 357 E N -0.224 120.180 120.200 0.340 0.000 2.440 357 E HA -0.286 4.051 4.350 -0.022 0.000 0.246 357 E C -0.194 176.619 176.600 0.355 0.000 1.165 357 E CA -0.146 56.416 56.400 0.270 0.000 0.726 357 E CB -1.618 28.285 29.700 0.338 0.000 1.271 357 E HN 0.233 nan 8.360 nan 0.000 0.397 358 F N 1.443 121.546 119.950 0.255 0.000 2.578 358 F HA 0.100 4.614 4.527 -0.023 0.000 0.376 358 F C 0.889 177.007 175.800 0.530 0.000 1.085 358 F CA -0.289 57.896 58.000 0.308 0.000 1.260 358 F CB 0.383 39.564 39.000 0.302 0.000 1.095 358 F HN 0.083 nan 8.300 nan 0.000 0.573 359 W N 6.341 127.645 121.300 0.006 0.000 2.150 359 W HA 0.428 5.078 4.660 -0.016 0.000 0.341 359 W C -0.402 176.419 176.519 0.504 0.000 1.276 359 W CA -1.657 55.832 57.345 0.240 0.000 1.238 359 W CB -0.215 29.308 29.460 0.105 0.000 1.128 359 W HN 0.370 nan 8.180 nan 0.000 0.581 360 R N 2.295 123.101 120.500 0.510 0.000 2.641 360 R HA 0.115 4.441 4.340 -0.022 0.000 0.269 360 R C -1.347 174.906 176.300 -0.078 0.000 1.074 360 R CA -1.826 54.389 56.100 0.190 0.000 1.133 360 R CB -0.292 30.018 30.300 0.017 0.000 1.029 360 R HN 0.214 nan 8.270 nan 0.000 0.488 361 P HA -0.170 nan 4.420 nan 0.000 0.216 361 P C 1.357 178.475 177.300 -0.303 0.000 1.150 361 P CA 0.827 63.349 63.100 -0.964 0.000 0.843 361 P CB 0.145 31.200 31.700 -1.076 0.000 0.787 362 L N -0.574 120.584 121.223 -0.108 0.000 2.012 362 L HA -0.191 4.136 4.340 -0.022 0.000 0.210 362 L C 2.122 178.941 176.870 -0.085 0.000 1.073 362 L CA 2.143 56.993 54.840 0.018 0.000 0.748 362 L CB -1.316 40.679 42.059 -0.108 0.000 0.891 362 L HN -0.119 nan 8.230 nan 0.000 0.431 363 S N -0.421 115.155 115.700 -0.207 0.000 2.371 363 S HA -0.036 4.421 4.470 -0.022 0.000 0.224 363 S C 1.906 176.064 174.600 -0.735 0.000 1.029 363 S CA 0.849 58.861 58.200 -0.313 0.000 0.978 363 S CB -0.918 62.177 63.200 -0.176 0.000 0.833 363 S HN 0.687 nan 8.310 nan 0.000 0.466 364 G N 1.340 109.507 108.800 -1.054 0.000 2.440 364 G HA2 -0.166 3.781 3.960 -0.022 0.000 0.218 364 G HA3 -0.166 3.781 3.960 -0.022 0.000 0.218 364 G C 1.426 176.069 174.900 -0.427 0.000 1.154 364 G CA 1.042 45.363 45.100 -1.299 0.000 0.767 364 G HN 0.421 nan 8.290 nan 0.000 0.552 365 V N 0.336 120.090 119.914 -0.266 0.000 2.407 365 V HA -0.061 4.046 4.120 -0.022 0.000 0.245 365 V C 2.919 178.934 176.094 -0.131 0.000 1.041 365 V CA 1.646 63.826 62.300 -0.201 0.000 1.040 365 V CB -0.367 31.222 31.823 -0.390 0.000 0.671 365 V HN 0.294 nan 8.190 nan 0.000 0.455 366 R N 0.207 120.640 120.500 -0.111 0.000 2.081 366 R HA -0.124 4.202 4.340 -0.022 0.000 0.235 366 R C 1.404 177.628 176.300 -0.127 0.000 1.131 366 R CA 1.614 57.647 56.100 -0.112 0.000 0.960 366 R CB -0.274 29.957 30.300 -0.115 0.000 0.856 366 R HN 0.458 nan 8.270 nan 0.000 0.436 367 D N -0.159 120.149 120.400 -0.153 0.000 2.342 367 D HA -0.034 4.593 4.640 -0.022 0.000 0.221 367 D C 0.765 177.085 176.300 0.033 0.000 1.101 367 D CA 0.310 54.276 54.000 -0.056 0.000 0.837 367 D CB 0.084 40.893 40.800 0.015 0.000 0.938 367 D HN 0.154 nan 8.370 nan 0.000 0.508 368 D N 0.483 120.888 120.400 0.009 0.000 2.149 368 D HA -0.179 4.448 4.640 -0.022 0.000 0.194 368 D C 1.844 178.207 176.300 0.105 0.000 1.001 368 D CA 2.517 56.590 54.000 0.121 0.000 0.849 368 D CB 0.083 40.951 40.800 0.114 0.000 0.939 368 D HN 0.244 nan 8.370 nan 0.000 0.449 369 G N -0.749 108.089 108.800 0.064 0.000 2.241 369 G HA2 -0.314 3.633 3.960 -0.022 0.000 0.244 369 G HA3 -0.314 3.633 3.960 -0.022 0.000 0.244 369 G C 0.276 175.216 174.900 0.066 0.000 0.998 369 G CA 0.242 45.374 45.100 0.053 0.000 0.621 369 G HN 0.475 nan 8.290 nan 0.000 0.519 370 R N 0.834 121.395 120.500 0.101 0.000 2.294 370 R HA 0.450 4.776 4.340 -0.022 0.000 0.319 370 R C -1.532 174.839 176.300 0.118 0.000 0.984 370 R CA -1.765 54.416 56.100 0.135 0.000 0.861 370 R CB 1.497 31.939 30.300 0.236 0.000 1.104 370 R HN 0.029 nan 8.270 nan 0.000 0.451 371 P HA -0.240 nan 4.420 nan 0.000 0.217 371 P C 0.327 177.637 177.300 0.018 0.000 1.151 371 P CA 1.434 64.563 63.100 0.048 0.000 0.849 371 P CB 0.215 31.939 31.700 0.039 0.000 0.787 372 D N -3.846 116.544 120.400 -0.017 0.000 2.363 372 D HA -0.032 4.595 4.640 -0.022 0.000 0.214 372 D C 1.235 177.362 176.300 -0.288 0.000 1.093 372 D CA 0.456 54.371 54.000 -0.143 0.000 0.837 372 D CB -0.636 40.050 40.800 -0.191 0.000 0.948 372 D HN 0.297 nan 8.370 nan 0.000 0.507 373 H N -0.152 118.926 119.070 0.014 0.000 2.545 373 H HA 0.292 4.835 4.556 -0.023 0.000 0.251 373 H C 1.289 176.602 175.328 -0.024 0.000 0.934 373 H CA 0.626 56.679 56.048 0.007 0.000 1.116 373 H CB 0.618 30.406 29.762 0.044 0.000 1.439 373 H HN 0.169 nan 8.280 nan 0.000 0.445 374 G N 0.226 109.090 108.800 0.107 0.000 2.543 374 G HA2 0.276 4.223 3.960 -0.022 0.000 0.290 374 G HA3 0.276 4.223 3.960 -0.022 0.000 0.290 374 G C -0.931 173.960 174.900 -0.015 0.000 1.310 374 G CA -0.112 44.999 45.100 0.017 0.000 1.025 374 G HN 0.181 nan 8.290 nan 0.000 0.502 375 D N -0.903 119.478 120.400 -0.033 0.000 2.337 375 D HA 0.226 4.853 4.640 -0.022 0.000 0.238 375 D C -1.838 174.467 176.300 0.008 0.000 1.331 375 D CA -1.394 52.625 54.000 0.031 0.000 0.967 375 D CB 1.735 42.556 40.800 0.034 0.000 1.382 375 D HN 0.044 nan 8.370 nan 0.000 0.549 376 P HA -0.032 nan 4.420 nan 0.000 0.229 376 P C 0.460 177.268 177.300 -0.821 0.000 1.150 376 P CA 0.570 63.401 63.100 -0.448 0.000 0.765 376 P CB -0.107 31.265 31.700 -0.548 0.000 0.783 377 F N -3.831 116.168 119.950 0.082 0.000 2.775 377 F HA 0.303 4.814 4.527 -0.027 0.000 0.313 377 F C 0.962 176.831 175.800 0.115 0.000 1.121 377 F CA -1.221 56.822 58.000 0.070 0.000 1.206 377 F CB -0.479 38.548 39.000 0.045 0.000 1.052 377 F HN -0.160 nan 8.300 nan 0.000 0.524 378 W N 2.667 123.969 121.300 0.004 0.000 2.137 378 W HA 0.520 5.176 4.660 -0.008 0.000 0.344 378 W C -0.983 175.511 176.519 -0.042 0.000 1.286 378 W CA -0.455 56.880 57.345 -0.017 0.000 1.240 378 W CB 0.472 29.895 29.460 -0.060 0.000 1.141 378 W HN -0.172 nan 8.180 nan 0.000 0.579 379 L N 4.519 125.289 121.223 -0.754 0.000 2.422 379 L HA 0.384 4.710 4.340 -0.022 0.000 0.264 379 L C 0.318 176.432 176.870 -1.260 0.000 0.984 379 L CA -1.018 53.370 54.840 -0.753 0.000 0.819 379 L CB 2.210 44.045 42.059 -0.373 0.000 1.330 379 L HN 0.493 nan 8.230 nan 0.000 0.410 380 T N -1.286 112.667 114.554 -1.002 0.000 2.927 380 T HA 0.282 4.619 4.350 -0.022 0.000 0.281 380 T C 0.758 175.188 174.700 -0.451 0.000 0.998 380 T CA -0.732 60.851 62.100 -0.863 0.000 1.019 380 T CB 1.615 70.092 68.868 -0.651 0.000 1.061 380 T HN 0.459 nan 8.240 nan 0.000 0.518 381 L N 1.819 122.858 121.223 -0.307 0.000 2.083 381 L HA 0.272 4.599 4.340 -0.022 0.000 0.209 381 L C 1.228 177.974 176.870 -0.207 0.000 1.083 381 L CA 2.369 57.092 54.840 -0.195 0.000 0.752 381 L CB -1.614 40.374 42.059 -0.118 0.000 0.899 381 L HN 1.440 nan 8.230 nan 0.000 0.433 382 G N -1.510 107.138 108.800 -0.255 0.000 2.787 382 G HA2 0.035 3.981 3.960 -0.022 0.000 0.685 382 G HA3 0.035 3.981 3.960 -0.022 0.000 0.685 382 G C -0.114 174.587 174.900 -0.332 0.000 1.437 382 G CA -0.382 44.539 45.100 -0.298 0.000 0.872 382 G HN 0.988 nan 8.290 nan 0.000 0.566 383 A N 2.550 125.047 122.820 -0.539 0.000 2.454 383 A HA 0.685 4.992 4.320 -0.022 0.000 0.260 383 A C -1.130 176.159 177.584 -0.492 0.000 1.106 383 A CA -0.439 51.228 52.037 -0.618 0.000 0.780 383 A CB 0.228 18.574 19.000 -1.091 0.000 1.044 383 A HN 0.809 nan 8.150 nan 0.000 0.498 384 P HA 0.213 nan 4.420 nan 0.000 0.276 384 P C -0.301 177.046 177.300 0.078 0.000 1.235 384 P CA 0.121 63.181 63.100 -0.067 0.000 0.772 384 P CB 1.188 32.837 31.700 -0.086 0.000 0.871 385 A N 3.645 126.538 122.820 0.122 0.000 3.126 385 A HA 0.277 4.584 4.320 -0.022 0.000 0.268 385 A C 0.574 178.156 177.584 -0.002 0.000 1.605 385 A CA -0.231 51.876 52.037 0.116 0.000 1.305 385 A CB -1.044 18.020 19.000 0.107 0.000 1.160 385 A HN 0.449 nan 8.150 nan 0.000 0.609 386 T N 2.112 116.636 114.554 -0.050 0.000 2.928 386 T HA 0.116 4.452 4.350 -0.022 0.000 0.305 386 T C 0.707 175.326 174.700 -0.135 0.000 1.035 386 T CA 0.388 62.423 62.100 -0.108 0.000 1.145 386 T CB 0.044 68.810 68.868 -0.170 0.000 0.963 386 T HN 0.709 nan 8.240 nan 0.000 0.545 387 N N 0.263 118.891 118.700 -0.120 0.000 2.776 387 N HA -0.151 4.576 4.740 -0.022 0.000 0.250 387 N C 0.130 175.578 175.510 -0.103 0.000 1.112 387 N CA 1.542 54.510 53.050 -0.138 0.000 0.733 387 N CB -1.703 36.621 38.487 -0.272 0.000 1.097 387 N HN 0.984 nan 8.380 nan 0.000 0.558 388 T N -3.336 111.192 114.554 -0.043 0.000 2.838 388 T HA 0.542 4.878 4.350 -0.022 0.000 0.292 388 T C 0.510 175.221 174.700 0.017 0.000 1.113 388 T CA -0.679 61.423 62.100 0.004 0.000 1.008 388 T CB 1.621 70.479 68.868 -0.018 0.000 1.259 388 T HN 0.070 nan 8.240 nan 0.000 0.520 389 N N -0.094 118.623 118.700 0.029 0.000 2.321 389 N HA 0.175 4.901 4.740 -0.022 0.000 0.242 389 N C -1.170 174.357 175.510 0.029 0.000 1.141 389 N CA -0.361 52.704 53.050 0.025 0.000 0.864 389 N CB -0.022 38.480 38.487 0.025 0.000 1.100 389 N HN 0.497 nan 8.380 nan 0.000 0.510 390 D N 1.152 121.572 120.400 0.033 0.000 2.340 390 D HA 0.345 4.972 4.640 -0.022 0.000 0.251 390 D C 0.969 177.315 176.300 0.077 0.000 1.080 390 D CA -0.443 53.593 54.000 0.060 0.000 0.971 390 D CB 1.848 42.676 40.800 0.048 0.000 1.137 390 D HN 0.330 nan 8.370 nan 0.000 0.475 391 I N -2.363 118.283 120.570 0.126 0.000 2.797 391 I HA 0.468 4.624 4.170 -0.022 0.000 0.310 391 I C -2.252 173.976 176.117 0.186 0.000 0.990 391 I CA -1.988 59.383 61.300 0.119 0.000 1.228 391 I CB 0.585 38.642 38.000 0.095 0.000 1.406 391 I HN 0.027 nan 8.210 nan 0.000 0.534 392 P HA 0.113 nan 4.420 nan 0.000 0.269 392 P C -1.015 176.393 177.300 0.182 0.000 1.217 392 P CA 0.353 63.501 63.100 0.079 0.000 0.783 392 P CB 0.216 31.877 31.700 -0.066 0.000 0.898 393 F N -1.563 118.342 119.950 -0.075 0.000 2.675 393 F HA 0.697 5.209 4.527 -0.026 0.000 0.324 393 F C -0.927 174.803 175.800 -0.116 0.000 1.106 393 F CA -1.383 56.554 58.000 -0.105 0.000 0.970 393 F CB 1.141 39.910 39.000 -0.386 0.000 1.385 393 F HN -0.100 nan 8.300 nan 0.000 0.489 394 K N 1.582 121.960 120.400 -0.037 0.000 2.307 394 K HA 0.427 4.734 4.320 -0.022 0.000 0.263 394 K C -2.890 173.702 176.600 -0.013 0.000 0.973 394 K CA -1.860 54.319 56.287 -0.181 0.000 0.846 394 K CB 1.621 34.060 32.500 -0.101 0.000 1.100 394 K HN 0.343 nan 8.250 nan 0.000 0.438 395 P HA -0.044 nan 4.420 nan 0.000 0.263 395 P C -2.104 174.993 177.300 -0.338 0.000 1.175 395 P CA -0.672 62.320 63.100 -0.180 0.000 0.761 395 P CB 0.010 31.369 31.700 -0.568 0.000 0.794 396 P HA 0.066 nan 4.420 nan 0.000 0.238 396 P C -1.023 176.526 177.300 0.415 0.000 1.714 396 P CA 0.377 63.633 63.100 0.261 0.000 0.908 396 P CB -0.857 31.038 31.700 0.325 0.000 1.893 397 F N -3.317 116.687 119.950 0.090 0.000 2.693 397 F HA 0.677 5.192 4.527 -0.019 0.000 0.309 397 F C -3.074 172.170 175.800 -0.926 0.000 1.129 397 F CA -3.564 54.079 58.000 -0.595 0.000 0.948 397 F CB -0.069 38.807 39.000 -0.207 0.000 1.315 397 F HN -0.348 nan 8.300 nan 0.000 0.447 398 P HA 0.133 nan 4.420 nan 0.000 0.270 398 P C 0.060 177.279 177.300 -0.136 0.000 1.221 398 P CA 0.798 63.512 63.100 -0.643 0.000 0.788 398 P CB 0.778 32.045 31.700 -0.723 0.000 0.904 399 A N 1.485 124.439 122.820 0.223 0.000 1.903 399 A HA -0.077 4.230 4.320 -0.022 0.000 0.213 399 A C 0.570 178.447 177.584 0.488 0.000 1.185 399 A CA 1.222 53.521 52.037 0.437 0.000 0.628 399 A CB -0.978 18.453 19.000 0.720 0.000 0.830 399 A HN 0.594 nan 8.150 nan 0.000 0.446 400 Y N 2.247 122.729 120.300 0.303 0.000 2.367 400 Y HA 0.469 5.005 4.550 -0.023 0.000 0.342 400 Y C -2.556 173.386 175.900 0.070 0.000 0.979 400 Y CA -2.923 55.262 58.100 0.141 0.000 1.161 400 Y CB 1.365 39.817 38.460 -0.014 0.000 1.155 400 Y HN 0.148 nan 8.280 nan 0.000 0.503 401 P HA 0.137 nan 4.420 nan 0.000 0.283 401 P C -0.833 176.296 177.300 -0.285 0.000 1.278 401 P CA -0.628 62.152 63.100 -0.533 0.000 0.834 401 P CB 1.667 33.002 31.700 -0.610 0.000 1.150 402 S N -0.541 114.934 115.700 -0.374 0.000 2.533 402 S HA 0.229 4.686 4.470 -0.022 0.000 0.282 402 S C 1.808 176.257 174.600 -0.251 0.000 1.304 402 S CA 0.245 58.113 58.200 -0.554 0.000 1.063 402 S CB -0.656 62.017 63.200 -0.878 0.000 0.881 402 S HN 0.570 nan 8.310 nan 0.000 0.493 403 G N 3.145 111.925 108.800 -0.034 0.000 2.402 403 G HA2 -0.147 3.800 3.960 -0.022 0.000 0.216 403 G HA3 -0.147 3.800 3.960 -0.022 0.000 0.216 403 G C 1.132 176.025 174.900 -0.013 0.000 1.162 403 G CA 0.727 45.814 45.100 -0.022 0.000 0.777 403 G HN 0.881 nan 8.290 nan 0.000 0.539 404 H N 0.782 119.966 119.070 0.189 0.000 2.319 404 H HA 0.064 4.608 4.556 -0.021 0.000 0.299 404 H C 2.861 178.222 175.328 0.055 0.000 1.092 404 H CA 1.728 57.958 56.048 0.303 0.000 1.302 404 H CB -0.094 29.817 29.762 0.249 0.000 1.373 404 H HN 0.388 nan 8.280 nan 0.000 0.497 405 A N -0.380 122.433 122.820 -0.011 0.000 1.898 405 A HA -0.180 4.127 4.320 -0.022 0.000 0.216 405 A C 2.415 179.872 177.584 -0.212 0.000 1.181 405 A CA 2.066 54.004 52.037 -0.165 0.000 0.620 405 A CB -0.852 18.006 19.000 -0.235 0.000 0.819 405 A HN 0.456 nan 8.150 nan 0.000 0.442 406 T N -0.419 113.992 114.554 -0.240 0.000 2.737 406 T HA -0.078 4.259 4.350 -0.022 0.000 0.265 406 T C 1.560 176.107 174.700 -0.256 0.000 1.038 406 T CA 1.485 63.419 62.100 -0.277 0.000 1.144 406 T CB -0.425 68.255 68.868 -0.313 0.000 0.866 406 T HN 0.338 nan 8.240 nan 0.000 0.434 407 F N 1.779 121.640 119.950 -0.147 0.000 2.095 407 F HA 0.044 4.556 4.527 -0.023 0.000 0.298 407 F C 2.713 178.181 175.800 -0.554 0.000 1.104 407 F CA 0.868 58.716 58.000 -0.252 0.000 1.232 407 F CB -1.298 37.650 39.000 -0.087 0.000 0.987 407 F HN 0.242 nan 8.300 nan 0.000 0.475 408 G N -0.772 107.792 108.800 -0.393 0.000 2.408 408 G HA2 -0.097 3.849 3.960 -0.022 0.000 0.217 408 G HA3 -0.097 3.849 3.960 -0.022 0.000 0.217 408 G C 2.047 176.762 174.900 -0.309 0.000 1.150 408 G CA 0.760 45.534 45.100 -0.543 0.000 0.776 408 G HN 0.537 nan 8.290 nan 0.000 0.542 409 G N 1.017 109.664 108.800 -0.255 0.000 2.402 409 G HA2 0.088 4.034 3.960 -0.022 0.000 0.216 409 G HA3 0.088 4.034 3.960 -0.022 0.000 0.216 409 G C 1.993 176.783 174.900 -0.182 0.000 1.162 409 G CA 1.500 46.467 45.100 -0.222 0.000 0.777 409 G HN 0.595 nan 8.290 nan 0.000 0.539 410 A N 0.183 122.877 122.820 -0.209 0.000 1.855 410 A HA 0.129 4.435 4.320 -0.022 0.000 0.215 410 A C 2.602 180.049 177.584 -0.229 0.000 1.191 410 A CA 1.732 53.664 52.037 -0.175 0.000 0.613 410 A CB -0.791 18.125 19.000 -0.139 0.000 0.829 410 A HN 0.219 nan 8.150 nan 0.000 0.442 411 V N -0.906 118.767 119.914 -0.402 0.000 2.287 411 V HA -0.260 3.847 4.120 -0.022 0.000 0.248 411 V C 2.349 178.127 176.094 -0.527 0.000 1.053 411 V CA 2.268 64.222 62.300 -0.576 0.000 1.027 411 V CB -0.985 30.252 31.823 -0.977 0.000 0.646 411 V HN 0.562 nan 8.190 nan 0.000 0.447 412 F N -0.295 119.553 119.950 -0.171 0.000 2.367 412 F HA -0.011 4.502 4.527 -0.023 0.000 0.298 412 F C 2.395 178.176 175.800 -0.032 0.000 1.094 412 F CA 1.067 59.004 58.000 -0.104 0.000 1.409 412 F CB -0.728 38.193 39.000 -0.133 0.000 1.064 412 F HN 0.157 nan 8.300 nan 0.000 0.528 413 Q N 0.317 120.169 119.800 0.087 0.000 2.123 413 Q HA -0.164 4.163 4.340 -0.022 0.000 0.199 413 Q C 2.104 178.121 176.000 0.028 0.000 0.966 413 Q CA 1.424 57.284 55.803 0.096 0.000 0.845 413 Q CB -0.341 28.432 28.738 0.059 0.000 0.907 413 Q HN 0.313 nan 8.270 nan 0.000 0.439 414 M N -0.983 118.597 119.600 -0.033 0.000 2.159 414 M HA -0.077 4.390 4.480 -0.022 0.000 0.263 414 M C 1.624 177.905 176.300 -0.032 0.000 1.063 414 M CA 1.289 56.548 55.300 -0.067 0.000 1.110 414 M CB -0.306 32.241 32.600 -0.089 0.000 1.374 414 M HN 0.123 nan 8.290 nan 0.000 0.411 415 V N 0.015 119.956 119.914 0.044 0.000 2.307 415 V HA -0.265 3.841 4.120 -0.022 0.000 0.245 415 V C 2.380 178.666 176.094 0.321 0.000 1.045 415 V CA 2.006 64.425 62.300 0.198 0.000 1.024 415 V CB -0.693 31.288 31.823 0.262 0.000 0.651 415 V HN 0.456 nan 8.190 nan 0.000 0.449 416 R N -0.386 120.270 120.500 0.260 0.000 2.091 416 R HA -0.124 4.202 4.340 -0.022 0.000 0.238 416 R C 2.567 179.094 176.300 0.378 0.000 1.136 416 R CA 1.287 57.619 56.100 0.386 0.000 0.959 416 R CB -0.320 30.138 30.300 0.263 0.000 0.856 416 R HN 0.361 nan 8.270 nan 0.000 0.437 417 R N -0.398 120.105 120.500 0.005 0.000 2.075 417 R HA -0.137 4.190 4.340 -0.022 0.000 0.232 417 R C 2.038 178.084 176.300 -0.423 0.000 1.126 417 R CA 1.308 57.160 56.100 -0.413 0.000 0.963 417 R CB -0.805 28.840 30.300 -1.092 0.000 0.858 417 R HN 0.340 nan 8.270 nan 0.000 0.435 418 Y N 0.058 120.134 120.300 -0.373 0.000 2.242 418 Y HA -0.215 4.321 4.550 -0.022 0.000 0.291 418 Y C 1.346 177.092 175.900 -0.257 0.000 1.137 418 Y CA 1.489 59.444 58.100 -0.242 0.000 1.181 418 Y CB -0.108 38.167 38.460 -0.308 0.000 0.989 418 Y HN -0.019 nan 8.280 nan 0.000 0.527 419 Y N -0.776 119.602 120.300 0.130 0.000 2.457 419 Y HA 0.124 4.660 4.550 -0.022 0.000 0.263 419 Y C 0.732 176.579 175.900 -0.089 0.000 1.164 419 Y CA -0.329 57.815 58.100 0.073 0.000 1.274 419 Y CB -0.440 38.137 38.460 0.196 0.000 1.097 419 Y HN -0.042 nan 8.280 nan 0.000 0.523 420 N N 0.836 119.426 118.700 -0.183 0.000 2.454 420 N HA 0.150 4.877 4.740 -0.022 0.000 0.260 420 N C 1.220 176.413 175.510 -0.528 0.000 1.218 420 N CA 1.583 54.094 53.050 -0.898 0.000 0.904 420 N CB 0.755 38.678 38.487 -0.940 0.000 1.065 420 N HN 0.555 nan 8.380 nan 0.000 0.462 421 G N 3.214 111.689 108.800 -0.541 0.000 2.241 421 G HA2 -0.313 3.634 3.960 -0.022 0.000 0.244 421 G HA3 -0.313 3.634 3.960 -0.022 0.000 0.244 421 G C 1.132 175.949 174.900 -0.139 0.000 0.998 421 G CA 0.603 45.538 45.100 -0.275 0.000 0.621 421 G HN 0.638 nan 8.290 nan 0.000 0.519 422 R N -0.251 120.191 120.500 -0.096 0.000 2.103 422 R HA 0.424 4.751 4.340 -0.022 0.000 0.212 422 R C 2.408 178.745 176.300 0.062 0.000 1.107 422 R CA 1.351 57.464 56.100 0.022 0.000 1.025 422 R CB 0.015 30.372 30.300 0.095 0.000 0.929 422 R HN 0.325 nan 8.270 nan 0.000 0.456 423 V N -0.391 119.565 119.914 0.070 0.000 2.992 423 V HA 0.312 4.419 4.120 -0.022 0.000 0.250 423 V C 0.863 177.022 176.094 0.108 0.000 1.090 423 V CA 1.102 63.416 62.300 0.023 0.000 1.101 423 V CB 0.977 32.686 31.823 -0.190 0.000 0.743 423 V HN 0.606 nan 8.190 nan 0.000 0.468 424 G N -0.390 108.493 108.800 0.138 0.000 2.341 424 G HA2 0.483 4.430 3.960 -0.022 0.000 0.299 424 G HA3 0.483 4.430 3.960 -0.022 0.000 0.299 424 G C -0.910 173.955 174.900 -0.058 0.000 1.274 424 G CA 0.256 45.450 45.100 0.157 0.000 0.853 424 G HN 0.157 nan 8.290 nan 0.000 0.493 425 T N -2.029 112.535 114.554 0.017 0.000 2.881 425 T HA 0.750 5.086 4.350 -0.022 0.000 0.290 425 T C -1.007 173.721 174.700 0.046 0.000 1.000 425 T CA -0.469 61.512 62.100 -0.198 0.000 0.978 425 T CB 1.491 70.283 68.868 -0.127 0.000 0.997 425 T HN 1.712 nan 8.240 nan 0.000 0.443 426 W N 0.307 121.568 121.300 -0.064 0.000 3.074 426 W HA 0.788 5.435 4.660 -0.021 0.000 0.332 426 W C -1.300 175.164 176.519 -0.091 0.000 1.253 426 W CA -1.373 55.917 57.345 -0.093 0.000 1.180 426 W CB 0.817 30.199 29.460 -0.131 0.000 1.445 426 W HN 0.589 nan 8.180 nan 0.000 0.573 427 K N 1.768 122.250 120.400 0.137 0.000 2.326 427 K HA 0.073 4.380 4.320 -0.022 0.000 0.275 427 K C 0.859 177.558 176.600 0.165 0.000 1.018 427 K CA 0.153 56.476 56.287 0.060 0.000 0.962 427 K CB 0.436 32.949 32.500 0.021 0.000 0.953 427 K HN 0.453 nan 8.250 nan 0.000 0.475 428 D N 1.741 122.204 120.400 0.106 0.000 2.389 428 D HA -0.152 4.475 4.640 -0.022 0.000 0.221 428 D C 0.204 176.579 176.300 0.126 0.000 0.974 428 D CA 1.125 55.223 54.000 0.162 0.000 0.923 428 D CB 0.183 41.030 40.800 0.079 0.000 0.892 428 D HN 0.604 nan 8.370 nan 0.000 0.518 429 D N -0.513 119.915 120.400 0.045 0.000 2.535 429 D HA 0.068 4.695 4.640 -0.022 0.000 0.229 429 D C 0.240 176.392 176.300 -0.246 0.000 1.238 429 D CA -0.112 53.893 54.000 0.007 0.000 0.824 429 D CB 0.283 41.140 40.800 0.094 0.000 1.045 429 D HN 0.104 nan 8.370 nan 0.000 0.500 430 E N 0.979 120.944 120.200 -0.391 0.000 2.378 430 E HA 0.391 4.728 4.350 -0.022 0.000 0.265 430 E C -2.665 173.357 176.600 -0.964 0.000 0.932 430 E CA -2.405 53.631 56.400 -0.607 0.000 0.795 430 E CB 1.939 31.482 29.700 -0.262 0.000 1.296 430 E HN -0.073 nan 8.360 nan 0.000 0.438 431 P HA -0.093 nan 4.420 nan 0.000 0.262 431 P C -0.778 176.114 177.300 -0.679 0.000 1.182 431 P CA 0.475 63.013 63.100 -0.936 0.000 0.761 431 P CB 0.566 31.918 31.700 -0.581 0.000 0.795 432 D N 2.501 122.378 120.400 -0.872 0.000 2.469 432 D HA 0.044 4.671 4.640 -0.022 0.000 0.278 432 D C 0.191 176.100 176.300 -0.651 0.000 1.231 432 D CA -0.423 52.776 54.000 -1.334 0.000 1.075 432 D CB 0.358 39.987 40.800 -1.951 0.000 1.121 432 D HN 0.207 nan 8.370 nan 0.000 0.571 433 N N -1.421 116.903 118.700 -0.627 0.000 2.170 433 N HA 0.103 4.829 4.740 -0.022 0.000 0.222 433 N C -0.434 174.981 175.510 -0.158 0.000 1.218 433 N CA -0.323 52.614 53.050 -0.190 0.000 0.889 433 N CB -0.018 38.501 38.487 0.054 0.000 1.083 433 N HN 0.338 nan 8.380 nan 0.000 0.520 434 I N 1.665 122.072 120.570 -0.271 0.000 2.455 434 I HA 0.179 4.335 4.170 -0.022 0.000 0.303 434 I C 0.413 176.539 176.117 0.015 0.000 1.180 434 I CA -0.451 60.736 61.300 -0.188 0.000 1.469 434 I CB -0.209 37.667 38.000 -0.206 0.000 1.480 434 I HN 0.088 nan 8.210 nan 0.000 0.669 435 A N 8.159 131.068 122.820 0.148 0.000 2.327 435 A HA 0.848 5.154 4.320 -0.022 0.000 0.283 435 A C -0.157 177.589 177.584 0.271 0.000 1.127 435 A CA -0.428 51.736 52.037 0.212 0.000 0.810 435 A CB 0.672 19.783 19.000 0.186 0.000 1.066 435 A HN 0.765 nan 8.150 nan 0.000 0.492 436 I N -0.722 120.001 120.570 0.254 0.000 2.894 436 I HA 0.792 4.948 4.170 -0.022 0.000 0.302 436 I C -1.351 174.921 176.117 0.257 0.000 1.188 436 I CA -0.942 60.494 61.300 0.226 0.000 1.014 436 I CB 2.693 40.827 38.000 0.223 0.000 1.242 436 I HN 0.688 nan 8.210 nan 0.000 0.430 437 D N 4.353 124.871 120.400 0.196 0.000 2.652 437 D HA 0.393 5.020 4.640 -0.022 0.000 0.285 437 D C 0.091 176.491 176.300 0.167 0.000 1.173 437 D CA -0.781 53.338 54.000 0.199 0.000 0.981 437 D CB 1.939 42.820 40.800 0.135 0.000 1.440 437 D HN 0.885 nan 8.370 nan 0.000 0.485 438 M N -1.554 118.137 119.600 0.150 0.000 2.576 438 M HA -0.251 4.215 4.480 -0.022 0.000 0.200 438 M C -0.410 175.983 176.300 0.155 0.000 0.487 438 M CA 0.345 55.720 55.300 0.124 0.000 0.553 438 M CB -1.280 31.372 32.600 0.085 0.000 2.042 438 M HN 0.450 nan 8.290 nan 0.000 0.758 439 M N 1.320 121.053 119.600 0.223 0.000 2.105 439 M HA 0.527 4.994 4.480 -0.022 0.000 0.350 439 M C -0.655 175.854 176.300 0.349 0.000 1.308 439 M CA 0.088 55.568 55.300 0.300 0.000 1.108 439 M CB 0.429 33.298 32.600 0.448 0.000 1.622 439 M HN 0.227 nan 8.290 nan 0.000 0.468 440 I N 2.954 123.678 120.570 0.257 0.000 2.406 440 I HA 0.326 4.482 4.170 -0.022 0.000 0.290 440 I C -0.250 175.905 176.117 0.064 0.000 0.999 440 I CA -0.741 60.669 61.300 0.184 0.000 1.124 440 I CB 2.005 40.063 38.000 0.096 0.000 1.289 440 I HN 0.628 nan 8.210 nan 0.000 0.441 441 S N 4.301 119.849 115.700 -0.253 0.000 2.525 441 S HA 0.202 4.658 4.470 -0.022 0.000 0.278 441 S C 0.937 175.318 174.600 -0.365 0.000 1.234 441 S CA -0.433 57.372 58.200 -0.659 0.000 1.058 441 S CB 0.923 63.225 63.200 -1.496 0.000 0.983 441 S HN 0.667 nan 8.310 nan 0.000 0.495 442 E N 2.369 122.393 120.200 -0.294 0.000 2.401 442 E HA -0.102 4.234 4.350 -0.022 0.000 0.199 442 E C 1.148 177.529 176.600 -0.365 0.000 1.023 442 E CA 0.622 56.846 56.400 -0.292 0.000 0.859 442 E CB 0.149 29.670 29.700 -0.298 0.000 0.780 442 E HN 0.648 nan 8.360 nan 0.000 0.523 443 E N -0.109 119.826 120.200 -0.441 0.000 2.285 443 E HA -0.017 4.319 4.350 -0.022 0.000 0.194 443 E C 0.564 177.032 176.600 -0.219 0.000 0.997 443 E CA 0.649 56.840 56.400 -0.348 0.000 0.845 443 E CB 0.408 29.902 29.700 -0.344 0.000 0.782 443 E HN 0.249 nan 8.360 nan 0.000 0.491 444 L N 2.285 123.389 121.223 -0.199 0.000 2.511 444 L HA 0.203 4.530 4.340 -0.022 0.000 0.252 444 L C 0.112 176.945 176.870 -0.062 0.000 1.542 444 L CA -0.340 54.443 54.840 -0.095 0.000 0.822 444 L CB 0.525 42.566 42.059 -0.030 0.000 1.050 444 L HN -0.070 nan 8.230 nan 0.000 0.516 445 N N -0.259 118.396 118.700 -0.074 0.000 2.197 445 N HA 0.119 4.846 4.740 -0.022 0.000 0.228 445 N C 0.999 176.489 175.510 -0.033 0.000 1.212 445 N CA 0.278 53.300 53.050 -0.047 0.000 0.883 445 N CB 1.086 39.533 38.487 -0.068 0.000 1.107 445 N HN 0.363 nan 8.380 nan 0.000 0.519 446 G N -0.330 108.451 108.800 -0.032 0.000 2.175 446 G HA2 -0.303 3.643 3.960 -0.022 0.000 0.265 446 G HA3 -0.303 3.643 3.960 -0.022 0.000 0.265 446 G C 0.452 175.335 174.900 -0.029 0.000 0.979 446 G CA 0.878 45.964 45.100 -0.023 0.000 0.663 446 G HN 0.321 nan 8.290 nan 0.000 0.533 447 V N -0.461 119.427 119.914 -0.042 0.000 3.054 447 V HA 0.210 4.316 4.120 -0.022 0.000 0.227 447 V C 1.446 177.508 176.094 -0.053 0.000 1.252 447 V CA 0.626 62.901 62.300 -0.041 0.000 1.279 447 V CB -0.246 31.551 31.823 -0.043 0.000 1.118 447 V HN 0.328 nan 8.190 nan 0.000 0.504 448 N N 2.607 121.259 118.700 -0.080 0.000 2.340 448 N HA 0.277 5.004 4.740 -0.022 0.000 0.236 448 N C -0.021 175.441 175.510 -0.080 0.000 1.296 448 N CA 0.325 53.317 53.050 -0.097 0.000 0.896 448 N CB 0.361 38.756 38.487 -0.153 0.000 1.127 448 N HN 0.504 nan 8.380 nan 0.000 0.442 449 R N -0.703 119.751 120.500 -0.077 0.000 2.752 449 R HA 0.321 4.647 4.340 -0.022 0.000 0.277 449 R C -1.992 174.278 176.300 -0.050 0.000 1.024 449 R CA -0.716 55.351 56.100 -0.056 0.000 0.866 449 R CB 0.666 30.946 30.300 -0.033 0.000 1.278 449 R HN 0.274 nan 8.270 nan 0.000 0.473 450 D N 2.054 122.432 120.400 -0.036 0.000 2.412 450 D HA 0.347 4.974 4.640 -0.022 0.000 0.224 450 D C 0.173 176.466 176.300 -0.011 0.000 1.093 450 D CA -0.344 53.641 54.000 -0.026 0.000 0.850 450 D CB 1.355 42.139 40.800 -0.026 0.000 1.046 450 D HN 0.247 nan 8.370 nan 0.000 0.507 451 L N 1.479 122.703 121.223 0.001 0.000 2.464 451 L HA 0.257 4.584 4.340 -0.022 0.000 0.264 451 L C 1.877 178.754 176.870 0.011 0.000 1.199 451 L CA -0.263 54.586 54.840 0.014 0.000 0.818 451 L CB 1.025 43.108 42.059 0.040 0.000 1.102 451 L HN 0.182 nan 8.230 nan 0.000 0.473 452 R N 0.602 121.107 120.500 0.009 0.000 2.362 452 R HA 0.079 4.406 4.340 -0.022 0.000 0.227 452 R C -0.370 175.934 176.300 0.007 0.000 0.905 452 R CA 0.007 56.110 56.100 0.005 0.000 1.067 452 R CB 0.409 30.709 30.300 0.000 0.000 1.078 452 R HN 0.610 nan 8.270 nan 0.000 0.516 453 Q N -0.589 119.219 119.800 0.012 0.000 2.630 453 Q HA 0.405 4.732 4.340 -0.022 0.000 0.295 453 Q C -3.192 172.821 176.000 0.023 0.000 0.944 453 Q CA -2.709 53.100 55.803 0.010 0.000 0.766 453 Q CB 1.080 29.818 28.738 -0.000 0.000 1.471 453 Q HN -0.260 nan 8.270 nan 0.000 0.416 454 P HA 0.006 nan 4.420 nan 0.000 0.267 454 P C -0.834 176.496 177.300 0.050 0.000 1.200 454 P CA 0.017 63.140 63.100 0.038 0.000 0.772 454 P CB -0.017 31.692 31.700 0.016 0.000 0.855 455 Y N 2.546 122.831 120.300 -0.025 0.000 2.712 455 Y HA 0.053 4.589 4.550 -0.024 0.000 0.333 455 Y C 0.233 176.117 175.900 -0.027 0.000 1.225 455 Y CA 0.015 58.098 58.100 -0.029 0.000 1.499 455 Y CB -0.022 38.417 38.460 -0.034 0.000 1.288 455 Y HN 0.270 nan 8.280 nan 0.000 0.575 456 D N 8.715 128.668 120.400 -0.744 0.000 2.427 456 D HA 0.262 4.888 4.640 -0.022 0.000 0.226 456 D C -2.018 173.677 176.300 -1.009 0.000 1.076 456 D CA -2.626 50.985 54.000 -0.648 0.000 0.849 456 D CB 1.409 42.025 40.800 -0.307 0.000 1.052 456 D HN 0.407 nan 8.370 nan 0.000 0.515 457 P HA -0.084 nan 4.420 nan 0.000 0.234 457 P C 0.860 178.041 177.300 -0.198 0.000 1.167 457 P CA 0.792 63.602 63.100 -0.482 0.000 0.763 457 P CB 0.066 31.668 31.700 -0.164 0.000 0.835 458 T N -4.073 110.363 114.554 -0.197 0.000 3.086 458 T HA 0.503 4.840 4.350 -0.022 0.000 0.250 458 T C 0.682 175.329 174.700 -0.088 0.000 1.074 458 T CA -0.245 61.792 62.100 -0.105 0.000 0.988 458 T CB -0.089 68.728 68.868 -0.086 0.000 0.988 458 T HN 0.053 nan 8.240 nan 0.000 0.530 459 A N 2.378 125.127 122.820 -0.117 0.000 2.401 459 A HA 0.808 5.114 4.320 -0.022 0.000 0.310 459 A C -2.951 174.618 177.584 -0.025 0.000 1.075 459 A CA -2.253 49.743 52.037 -0.069 0.000 0.746 459 A CB 1.388 20.341 19.000 -0.079 0.000 1.277 459 A HN 0.191 nan 8.150 nan 0.000 0.425 460 P HA 0.181 nan 4.420 nan 0.000 0.275 460 P C 0.632 177.957 177.300 0.042 0.000 1.227 460 P CA -0.283 62.834 63.100 0.028 0.000 0.781 460 P CB 0.412 32.119 31.700 0.011 0.000 0.906 461 I N 0.843 121.457 120.570 0.073 0.000 2.502 461 I HA -0.227 3.929 4.170 -0.022 0.000 0.258 461 I C 1.638 177.773 176.117 0.030 0.000 1.172 461 I CA 1.485 62.829 61.300 0.074 0.000 1.430 461 I CB -1.760 36.274 38.000 0.057 0.000 1.086 461 I HN 0.253 nan 8.210 nan 0.000 0.440 462 E N 0.900 121.109 120.200 0.014 0.000 2.265 462 E HA -0.149 4.187 4.350 -0.022 0.000 0.196 462 E C 1.043 177.643 176.600 0.001 0.000 0.996 462 E CA 1.097 57.499 56.400 0.003 0.000 0.832 462 E CB -0.217 29.482 29.700 -0.002 0.000 0.756 462 E HN 0.522 nan 8.360 nan 0.000 0.491 463 D N 0.144 120.545 120.400 0.001 0.000 2.342 463 D HA 0.042 4.669 4.640 -0.022 0.000 0.221 463 D C -0.383 175.913 176.300 -0.007 0.000 1.101 463 D CA 0.223 54.219 54.000 -0.006 0.000 0.837 463 D CB 0.251 41.044 40.800 -0.012 0.000 0.938 463 D HN 0.200 nan 8.370 nan 0.000 0.508 464 Q N 1.689 121.491 119.800 0.002 0.000 2.333 464 Q HA 0.320 4.646 4.340 -0.022 0.000 0.265 464 Q C -2.425 173.578 176.000 0.006 0.000 0.989 464 Q CA -1.971 53.835 55.803 0.005 0.000 0.842 464 Q CB 2.330 31.084 28.738 0.026 0.000 1.262 464 Q HN -0.012 nan 8.270 nan 0.000 0.451 465 P HA 0.150 nan 4.420 nan 0.000 0.268 465 P C -0.225 177.077 177.300 0.002 0.000 1.204 465 P CA 0.352 63.451 63.100 -0.001 0.000 0.768 465 P CB 1.002 32.699 31.700 -0.004 0.000 0.842 466 G N 1.831 110.630 108.800 -0.002 0.000 2.349 466 G HA2 0.363 4.309 3.960 -0.022 0.000 0.294 466 G HA3 0.363 4.309 3.960 -0.022 0.000 0.294 466 G C -1.558 173.336 174.900 -0.009 0.000 1.380 466 G CA -0.852 44.245 45.100 -0.003 0.000 0.811 466 G HN 0.395 nan 8.290 nan 0.000 0.519 467 I N 1.263 121.825 120.570 -0.014 0.000 2.312 467 I HA 0.271 4.427 4.170 -0.022 0.000 0.291 467 I C 0.400 176.503 176.117 -0.023 0.000 1.031 467 I CA -0.724 60.566 61.300 -0.017 0.000 1.293 467 I CB 1.371 39.360 38.000 -0.018 0.000 1.403 467 I HN 0.112 nan 8.210 nan 0.000 0.484 468 V N 7.269 127.170 119.914 -0.021 0.000 2.572 468 V HA 0.149 4.255 4.120 -0.022 0.000 0.291 468 V C 0.812 176.887 176.094 -0.031 0.000 1.039 468 V CA -0.640 61.644 62.300 -0.027 0.000 1.055 468 V CB 0.420 32.231 31.823 -0.021 0.000 0.969 468 V HN 0.608 nan 8.190 nan 0.000 0.482 469 R N 2.838 123.313 120.500 -0.043 0.000 2.442 469 R HA 0.188 4.515 4.340 -0.022 0.000 0.291 469 R C 0.369 176.650 176.300 -0.032 0.000 1.069 469 R CA -0.094 55.978 56.100 -0.046 0.000 1.022 469 R CB 0.234 30.491 30.300 -0.072 0.000 0.976 469 R HN 0.724 nan 8.270 nan 0.000 0.443 470 T N 3.359 117.902 114.554 -0.019 0.000 2.946 470 T HA -0.054 4.282 4.350 -0.022 0.000 0.312 470 T C 0.836 175.539 174.700 0.005 0.000 1.066 470 T CA 0.293 62.392 62.100 -0.001 0.000 1.138 470 T CB 0.390 69.266 68.868 0.013 0.000 1.014 470 T HN 0.282 nan 8.240 nan 0.000 0.544 471 R N 3.248 123.756 120.500 0.014 0.000 2.210 471 R HA 0.372 4.698 4.340 -0.022 0.000 0.338 471 R C -0.750 175.583 176.300 0.054 0.000 1.062 471 R CA -0.259 55.855 56.100 0.023 0.000 0.902 471 R CB -0.031 30.279 30.300 0.016 0.000 1.050 471 R HN 0.587 nan 8.270 nan 0.000 0.461 472 I N 5.442 126.062 120.570 0.083 0.000 2.382 472 I HA 0.209 4.366 4.170 -0.022 0.000 0.286 472 I C -0.526 175.682 176.117 0.152 0.000 1.002 472 I CA -1.045 60.330 61.300 0.126 0.000 1.135 472 I CB 2.062 40.153 38.000 0.151 0.000 1.288 472 I HN 0.291 nan 8.210 nan 0.000 0.448 473 V N 7.033 127.018 119.914 0.117 0.000 2.364 473 V HA 0.425 4.532 4.120 -0.022 0.000 0.272 473 V C 0.330 176.466 176.094 0.070 0.000 1.036 473 V CA -0.664 61.705 62.300 0.115 0.000 0.880 473 V CB 0.723 32.599 31.823 0.089 0.000 0.991 473 V HN 0.611 nan 8.190 nan 0.000 0.460 474 R N 3.665 124.191 120.500 0.044 0.000 2.720 474 R HA 0.610 4.937 4.340 -0.022 0.000 0.272 474 R C -0.401 175.786 176.300 -0.188 0.000 0.991 474 R CA -0.585 55.369 56.100 -0.243 0.000 1.010 474 R CB 1.817 31.756 30.300 -0.602 0.000 1.141 474 R HN 0.971 nan 8.270 nan 0.000 0.494 475 H N -0.561 118.296 119.070 -0.354 0.000 2.806 475 H HA 0.533 5.076 4.556 -0.021 0.000 0.367 475 H C -1.267 173.859 175.328 -0.337 0.000 1.136 475 H CA -0.652 55.300 56.048 -0.160 0.000 1.178 475 H CB 1.331 31.059 29.762 -0.056 0.000 1.718 475 H HN 0.295 nan 8.280 nan 0.000 0.540 476 F N 0.614 120.655 119.950 0.152 0.000 2.577 476 F HA 0.217 4.730 4.527 -0.023 0.000 0.318 476 F C 0.844 176.725 175.800 0.135 0.000 1.065 476 F CA -0.796 57.268 58.000 0.107 0.000 0.929 476 F CB 1.965 41.010 39.000 0.074 0.000 1.237 476 F HN 0.510 nan 8.300 nan 0.000 0.468 477 D N 0.050 120.626 120.400 0.293 0.000 2.346 477 D HA 0.070 4.696 4.640 -0.022 0.000 0.206 477 D C 0.197 176.560 176.300 0.105 0.000 1.001 477 D CA 0.796 54.903 54.000 0.178 0.000 0.871 477 D CB 0.493 41.373 40.800 0.133 0.000 0.943 477 D HN 0.446 nan 8.370 nan 0.000 0.518 478 S N -1.559 114.200 115.700 0.098 0.000 2.636 478 S HA 0.558 5.015 4.470 -0.022 0.000 0.266 478 S C 0.457 175.024 174.600 -0.054 0.000 1.147 478 S CA -0.304 57.887 58.200 -0.016 0.000 0.815 478 S CB 1.506 64.672 63.200 -0.057 0.000 1.119 478 S HN -0.101 nan 8.310 nan 0.000 0.470 479 A N 0.166 122.920 122.820 -0.110 0.000 2.067 479 A HA 0.143 4.449 4.320 -0.022 0.000 0.217 479 A C 1.550 179.101 177.584 -0.056 0.000 1.156 479 A CA 0.614 52.557 52.037 -0.157 0.000 0.683 479 A CB -0.892 18.098 19.000 -0.017 0.000 0.808 479 A HN 0.863 nan 8.150 nan 0.000 0.455 480 W N 0.605 121.787 121.300 -0.196 0.000 2.388 480 W HA -0.143 4.505 4.660 -0.021 0.000 0.294 480 W C 1.936 178.422 176.519 -0.054 0.000 1.212 480 W CA 1.619 58.901 57.345 -0.105 0.000 1.271 480 W CB 0.094 29.482 29.460 -0.120 0.000 1.126 480 W HN 0.611 nan 8.180 nan 0.000 0.535 481 E N 0.460 120.733 120.200 0.121 0.000 2.107 481 E HA -0.208 4.129 4.350 -0.022 0.000 0.191 481 E C 2.348 178.915 176.600 -0.054 0.000 0.982 481 E CA 1.122 57.590 56.400 0.114 0.000 0.809 481 E CB -0.476 29.355 29.700 0.217 0.000 0.756 481 E HN 0.245 nan 8.360 nan 0.000 0.459 482 L N 0.489 121.513 121.223 -0.332 0.000 2.017 482 L HA -0.205 4.121 4.340 -0.022 0.000 0.208 482 L C 2.859 179.288 176.870 -0.734 0.000 1.073 482 L CA 1.450 55.856 54.840 -0.724 0.000 0.745 482 L CB -0.430 40.848 42.059 -1.301 0.000 0.894 482 L HN 0.345 nan 8.230 nan 0.000 0.432 483 M N -0.836 118.455 119.600 -0.515 0.000 2.080 483 M HA -0.291 4.176 4.480 -0.022 0.000 0.260 483 M C 2.333 178.446 176.300 -0.312 0.000 1.068 483 M CA 2.054 57.187 55.300 -0.278 0.000 1.109 483 M CB -0.187 32.295 32.600 -0.196 0.000 1.342 483 M HN 0.196 nan 8.290 nan 0.000 0.405 484 F N 0.910 120.619 119.950 -0.402 0.000 2.084 484 F HA -0.199 4.315 4.527 -0.021 0.000 0.296 484 F C 2.297 177.881 175.800 -0.359 0.000 1.111 484 F CA 2.303 60.107 58.000 -0.326 0.000 1.224 484 F CB -0.682 38.157 39.000 -0.269 0.000 0.991 484 F HN 0.263 nan 8.300 nan 0.000 0.471 485 E N -0.052 119.846 120.200 -0.504 0.000 2.110 485 E HA -0.301 4.035 4.350 -0.022 0.000 0.193 485 E C 2.027 178.068 176.600 -0.933 0.000 0.988 485 E CA 1.319 57.355 56.400 -0.605 0.000 0.804 485 E CB -0.389 29.276 29.700 -0.058 0.000 0.745 485 E HN 0.504 nan 8.360 nan 0.000 0.458 486 N N 0.259 118.157 118.700 -1.336 0.000 2.149 486 N HA -0.180 4.547 4.740 -0.022 0.000 0.188 486 N C 1.537 176.688 175.510 -0.598 0.000 1.019 486 N CA 1.747 53.945 53.050 -1.419 0.000 0.857 486 N CB -0.174 37.650 38.487 -1.105 0.000 0.997 486 N HN 0.209 nan 8.380 nan 0.000 0.426 487 A N 1.138 123.629 122.820 -0.549 0.000 1.841 487 A HA -0.028 4.279 4.320 -0.022 0.000 0.214 487 A C 2.288 179.585 177.584 -0.478 0.000 1.195 487 A CA 1.482 53.271 52.037 -0.413 0.000 0.611 487 A CB -1.082 17.698 19.000 -0.367 0.000 0.835 487 A HN 0.559 nan 8.150 nan 0.000 0.443 488 I N -0.740 119.396 120.570 -0.723 0.000 2.756 488 I HA -0.145 4.011 4.170 -0.022 0.000 0.262 488 I C 2.175 177.784 176.117 -0.846 0.000 1.225 488 I CA 1.690 62.486 61.300 -0.840 0.000 1.472 488 I CB -0.605 36.637 38.000 -1.265 0.000 1.094 488 I HN 0.337 nan 8.210 nan 0.000 0.454 489 S N 2.143 117.534 115.700 -0.516 0.000 2.387 489 S HA -0.183 4.274 4.470 -0.022 0.000 0.230 489 S C 2.058 176.565 174.600 -0.154 0.000 1.035 489 S CA 0.888 58.992 58.200 -0.160 0.000 1.014 489 S CB -0.515 62.735 63.200 0.083 0.000 0.836 489 S HN 0.508 nan 8.310 nan 0.000 0.466 490 R N 1.068 121.441 120.500 -0.211 0.000 2.189 490 R HA 0.276 4.603 4.340 -0.022 0.000 0.218 490 R C 2.158 178.384 176.300 -0.124 0.000 1.074 490 R CA 0.817 56.848 56.100 -0.115 0.000 0.991 490 R CB -0.999 29.312 30.300 0.019 0.000 0.883 490 R HN 0.552 nan 8.270 nan 0.000 0.457 491 I N -0.073 120.348 120.570 -0.248 0.000 2.406 491 I HA -0.164 3.992 4.170 -0.022 0.000 0.249 491 I C 1.465 177.537 176.117 -0.074 0.000 1.122 491 I CA 0.890 62.066 61.300 -0.206 0.000 1.431 491 I CB -0.217 37.610 38.000 -0.288 0.000 1.087 491 I HN -0.077 nan 8.210 nan 0.000 0.424 492 F N 0.665 120.592 119.950 -0.039 0.000 2.259 492 F HA -0.069 4.445 4.527 -0.023 0.000 0.298 492 F C 2.189 177.952 175.800 -0.061 0.000 1.088 492 F CA 0.916 58.896 58.000 -0.034 0.000 1.358 492 F CB -0.935 38.029 39.000 -0.061 0.000 1.040 492 F HN -0.036 nan 8.300 nan 0.000 0.505 493 L N -0.667 120.599 121.223 0.072 0.000 2.395 493 L HA 0.110 4.436 4.340 -0.022 0.000 0.218 493 L C 1.891 178.696 176.870 -0.108 0.000 1.130 493 L CA 0.903 55.715 54.840 -0.048 0.000 0.826 493 L CB -0.940 41.050 42.059 -0.114 0.000 0.941 493 L HN 0.417 nan 8.230 nan 0.000 0.451 494 G N 0.106 108.865 108.800 -0.068 0.000 2.148 494 G HA2 -0.285 3.662 3.960 -0.022 0.000 0.254 494 G HA3 -0.285 3.662 3.960 -0.022 0.000 0.254 494 G C 0.800 175.579 174.900 -0.202 0.000 0.981 494 G CA 0.519 45.578 45.100 -0.069 0.000 0.670 494 G HN 0.331 nan 8.290 nan 0.000 0.528 495 V N -3.668 116.084 119.914 -0.270 0.000 3.650 495 V HA 0.447 4.553 4.120 -0.022 0.000 0.271 495 V C 0.755 176.472 176.094 -0.629 0.000 1.281 495 V CA 0.675 62.720 62.300 -0.424 0.000 1.120 495 V CB -0.130 31.428 31.823 -0.442 0.000 0.856 495 V HN 0.429 nan 8.190 nan 0.000 0.443 496 H N -1.345 117.571 119.070 -0.256 0.000 2.768 496 H HA 0.406 4.950 4.556 -0.021 0.000 0.371 496 H C -1.331 173.802 175.328 -0.326 0.000 1.151 496 H CA -1.113 54.794 56.048 -0.235 0.000 1.165 496 H CB 1.378 31.067 29.762 -0.122 0.000 1.722 496 H HN 0.370 nan 8.280 nan 0.000 0.543 497 W N 2.565 123.816 121.300 -0.082 0.000 2.129 497 W HA 0.175 4.825 4.660 -0.016 0.000 0.349 497 W C 2.030 178.282 176.519 -0.446 0.000 1.279 497 W CA -0.615 56.488 57.345 -0.404 0.000 1.306 497 W CB 0.955 29.832 29.460 -0.971 0.000 1.140 497 W HN 0.653 nan 8.180 nan 0.000 0.613 498 R N 0.605 120.994 120.500 -0.185 0.000 2.105 498 R HA -0.218 4.108 4.340 -0.022 0.000 0.239 498 R C 1.491 177.753 176.300 -0.065 0.000 1.135 498 R CA 1.987 58.026 56.100 -0.103 0.000 0.967 498 R CB -1.242 29.039 30.300 -0.033 0.000 0.861 498 R HN 0.619 nan 8.270 nan 0.000 0.442 499 F N 0.835 120.874 119.950 0.148 0.000 2.699 499 F HA 0.213 4.728 4.527 -0.020 0.000 0.298 499 F C 0.890 176.814 175.800 0.207 0.000 1.154 499 F CA -0.083 57.984 58.000 0.112 0.000 1.457 499 F CB -0.286 38.713 39.000 -0.001 0.000 1.106 499 F HN -0.164 nan 8.300 nan 0.000 0.585 500 D N 1.185 121.681 120.400 0.161 0.000 2.234 500 D HA 0.014 4.641 4.640 -0.022 0.000 0.205 500 D C 2.243 178.496 176.300 -0.078 0.000 0.962 500 D CA 1.277 55.370 54.000 0.154 0.000 0.855 500 D CB -0.095 40.783 40.800 0.130 0.000 0.951 500 D HN 0.423 nan 8.370 nan 0.000 0.500 501 A N 0.146 122.924 122.820 -0.069 0.000 1.862 501 A HA 0.562 4.869 4.320 -0.022 0.000 0.211 501 A C 1.075 178.617 177.584 -0.068 0.000 1.220 501 A CA 1.265 53.226 52.037 -0.127 0.000 0.616 501 A CB 0.141 19.059 19.000 -0.138 0.000 0.878 501 A HN 0.234 nan 8.150 nan 0.000 0.453 502 A N -2.668 120.176 122.820 0.040 0.000 2.540 502 A HA 0.646 4.952 4.320 -0.022 0.000 0.291 502 A C -0.274 177.404 177.584 0.157 0.000 1.083 502 A CA -0.151 51.949 52.037 0.105 0.000 0.650 502 A CB -0.328 18.797 19.000 0.208 0.000 1.292 502 A HN 1.653 nan 8.150 nan 0.000 0.435 503 A N 0.061 122.980 122.820 0.164 0.000 2.520 503 A HA 0.516 4.823 4.320 -0.022 0.000 0.245 503 A C 1.455 179.084 177.584 0.076 0.000 1.072 503 A CA 0.657 52.775 52.037 0.136 0.000 0.761 503 A CB -0.294 18.779 19.000 0.122 0.000 1.004 503 A HN 2.330 nan 8.150 nan 0.000 0.499 504 A N 2.550 125.386 122.820 0.027 0.000 1.986 504 A HA -0.204 4.103 4.320 -0.022 0.000 0.220 504 A C 2.159 179.529 177.584 -0.358 0.000 1.171 504 A CA 1.903 53.812 52.037 -0.213 0.000 0.640 504 A CB -0.438 18.384 19.000 -0.296 0.000 0.811 504 A HN 0.966 nan 8.150 nan 0.000 0.451 505 R N -0.320 120.143 120.500 -0.061 0.000 2.096 505 R HA -0.167 4.159 4.340 -0.022 0.000 0.235 505 R C 0.906 177.226 176.300 0.034 0.000 1.127 505 R CA 1.859 58.013 56.100 0.089 0.000 0.968 505 R CB -0.279 30.118 30.300 0.162 0.000 0.861 505 R HN 0.447 nan 8.270 nan 0.000 0.440 506 D N 0.018 120.426 120.400 0.015 0.000 2.277 506 D HA -0.063 4.564 4.640 -0.022 0.000 0.208 506 D C 1.695 177.961 176.300 -0.058 0.000 0.962 506 D CA 1.214 55.202 54.000 -0.019 0.000 0.865 506 D CB 0.180 40.979 40.800 -0.000 0.000 0.939 506 D HN 0.575 nan 8.370 nan 0.000 0.510 507 I N -3.318 117.241 120.570 -0.018 0.000 4.312 507 I HA 0.185 4.342 4.170 -0.022 0.000 0.324 507 I C 0.431 176.584 176.117 0.061 0.000 1.298 507 I CA -0.136 61.207 61.300 0.073 0.000 1.231 507 I CB 0.321 38.484 38.000 0.272 0.000 1.152 507 I HN -0.269 nan 8.210 nan 0.000 0.421 508 L N 2.394 123.525 121.223 -0.154 0.000 2.344 508 L HA 0.486 4.813 4.340 -0.022 0.000 0.272 508 L C -0.265 176.609 176.870 0.007 0.000 1.035 508 L CA -1.071 53.626 54.840 -0.238 0.000 0.807 508 L CB 2.110 43.779 42.059 -0.650 0.000 1.237 508 L HN -0.031 nan 8.230 nan 0.000 0.442 509 I N 3.976 124.608 120.570 0.102 0.000 2.379 509 I HA 0.168 4.324 4.170 -0.022 0.000 0.290 509 I C -1.817 174.477 176.117 0.296 0.000 1.063 509 I CA -1.892 59.508 61.300 0.166 0.000 1.351 509 I CB 0.438 38.494 38.000 0.094 0.000 1.410 509 I HN 0.270 nan 8.210 nan 0.000 0.505 510 P HA 0.156 nan 4.420 nan 0.000 0.272 510 P C -0.225 177.047 177.300 -0.047 0.000 1.230 510 P CA -0.030 63.095 63.100 0.042 0.000 0.788 510 P CB 0.986 32.710 31.700 0.040 0.000 0.949 511 T N -3.782 110.677 114.554 -0.158 0.000 2.910 511 T HA 0.341 4.678 4.350 -0.022 0.000 0.287 511 T C 1.387 176.026 174.700 -0.103 0.000 1.050 511 T CA -0.117 61.921 62.100 -0.102 0.000 1.011 511 T CB 0.229 69.034 68.868 -0.104 0.000 1.195 511 T HN 0.438 nan 8.240 nan 0.000 0.540 512 T N -1.212 113.302 114.554 -0.067 0.000 2.962 512 T HA 0.054 4.391 4.350 -0.022 0.000 0.270 512 T C 0.907 175.566 174.700 -0.067 0.000 1.088 512 T CA 0.723 62.790 62.100 -0.054 0.000 1.127 512 T CB -0.860 67.987 68.868 -0.034 0.000 0.883 512 T HN 0.705 nan 8.240 nan 0.000 0.493 513 T N 2.771 117.274 114.554 -0.085 0.000 2.794 513 T HA 0.283 4.619 4.350 -0.022 0.000 0.296 513 T C -0.066 174.553 174.700 -0.135 0.000 0.949 513 T CA -0.655 61.393 62.100 -0.087 0.000 1.101 513 T CB 1.341 70.165 68.868 -0.074 0.000 0.905 513 T HN 0.288 nan 8.240 nan 0.000 0.516 514 K N 2.442 122.781 120.400 -0.102 0.000 2.401 514 K HA 0.016 4.323 4.320 -0.022 0.000 0.278 514 K C -0.037 176.487 176.600 -0.127 0.000 1.018 514 K CA -0.023 56.197 56.287 -0.113 0.000 0.981 514 K CB 0.251 32.716 32.500 -0.057 0.000 0.933 514 K HN 0.609 nan 8.250 nan 0.000 0.477 515 D N 0.563 120.855 120.400 -0.180 0.000 3.028 515 D HA -0.151 4.476 4.640 -0.022 0.000 0.207 515 D C -0.871 175.335 176.300 -0.157 0.000 1.100 515 D CA 0.859 54.805 54.000 -0.090 0.000 0.995 515 D CB -1.010 39.803 40.800 0.022 0.000 1.108 515 D HN 0.209 nan 8.370 nan 0.000 0.421 516 V N 1.107 120.798 119.914 -0.371 0.000 2.448 516 V HA 0.469 4.575 4.120 -0.022 0.000 0.295 516 V C -0.019 175.758 176.094 -0.528 0.000 1.025 516 V CA -0.747 61.398 62.300 -0.258 0.000 0.859 516 V CB 1.386 33.134 31.823 -0.126 0.000 0.988 516 V HN -0.041 nan 8.190 nan 0.000 0.431 517 Y N 1.815 122.113 120.300 -0.004 0.000 2.496 517 Y HA 0.716 5.252 4.550 -0.023 0.000 0.331 517 Y C 0.773 176.656 175.900 -0.028 0.000 1.140 517 Y CA -0.721 57.367 58.100 -0.021 0.000 1.166 517 Y CB 1.287 39.722 38.460 -0.042 0.000 1.249 517 Y HN 0.720 nan 8.280 nan 0.000 0.479 518 A N 1.325 124.216 122.820 0.118 0.000 2.511 518 A HA 0.463 4.770 4.320 -0.022 0.000 0.242 518 A C -0.638 176.970 177.584 0.041 0.000 1.069 518 A CA -0.097 51.974 52.037 0.057 0.000 0.763 518 A CB -0.139 18.893 19.000 0.055 0.000 1.001 518 A HN 0.521 nan 8.150 nan 0.000 0.498 519 V N 3.317 123.250 119.914 0.032 0.000 2.789 519 V HA 0.333 4.439 4.120 -0.022 0.000 0.311 519 V C -0.283 175.831 176.094 0.034 0.000 1.073 519 V CA -0.475 61.843 62.300 0.030 0.000 0.921 519 V CB 2.095 33.935 31.823 0.029 0.000 1.009 519 V HN 1.166 nan 8.190 nan 0.000 0.426 520 D N 3.483 123.908 120.400 0.042 0.000 2.348 520 D HA 0.092 4.718 4.640 -0.022 0.000 0.272 520 D C 0.974 177.295 176.300 0.035 0.000 1.237 520 D CA -0.137 53.889 54.000 0.043 0.000 1.042 520 D CB 0.239 41.072 40.800 0.056 0.000 1.117 520 D HN 0.314 nan 8.370 nan 0.000 0.548 521 N N 0.157 118.877 118.700 0.033 0.000 2.025 521 N HA -0.167 4.560 4.740 -0.022 0.000 0.194 521 N C 1.164 176.691 175.510 0.027 0.000 1.044 521 N CA 1.388 54.454 53.050 0.027 0.000 0.851 521 N CB -0.825 37.677 38.487 0.025 0.000 1.036 521 N HN 0.656 nan 8.380 nan 0.000 0.422 522 N N 0.443 119.162 118.700 0.032 0.000 2.485 522 N HA 0.016 4.742 4.740 -0.022 0.000 0.199 522 N C 0.851 176.383 175.510 0.036 0.000 1.236 522 N CA 0.836 53.906 53.050 0.032 0.000 0.852 522 N CB 0.082 38.589 38.487 0.034 0.000 1.018 522 N HN 0.299 nan 8.380 nan 0.000 0.457 523 G N -0.508 108.313 108.800 0.036 0.000 2.162 523 G HA2 -0.272 3.674 3.960 -0.022 0.000 0.260 523 G HA3 -0.272 3.674 3.960 -0.022 0.000 0.260 523 G C 0.192 175.120 174.900 0.048 0.000 0.976 523 G CA 0.179 45.301 45.100 0.037 0.000 0.655 523 G HN 0.822 nan 8.290 nan 0.000 0.533 524 A N 0.160 123.017 122.820 0.061 0.000 2.354 524 A HA 0.721 5.028 4.320 -0.022 0.000 0.269 524 A C 0.813 178.441 177.584 0.073 0.000 1.109 524 A CA 0.756 52.843 52.037 0.085 0.000 0.800 524 A CB 0.468 19.531 19.000 0.105 0.000 1.045 524 A HN 0.721 nan 8.150 nan 0.000 0.489 525 T N 1.668 116.258 114.554 0.060 0.000 2.928 525 T HA 0.330 4.667 4.350 -0.022 0.000 0.305 525 T C 0.117 174.764 174.700 -0.089 0.000 1.035 525 T CA 0.303 62.367 62.100 -0.061 0.000 1.145 525 T CB 0.227 68.985 68.868 -0.183 0.000 0.963 525 T HN 0.408 nan 8.240 nan 0.000 0.545 526 V N 4.804 124.643 119.914 -0.125 0.000 2.435 526 V HA 0.510 4.616 4.120 -0.022 0.000 0.290 526 V C -0.421 175.579 176.094 -0.157 0.000 1.030 526 V CA -0.723 61.572 62.300 -0.007 0.000 0.881 526 V CB 1.048 32.911 31.823 0.067 0.000 0.983 526 V HN 0.695 nan 8.190 nan 0.000 0.445 527 F N 1.662 121.705 119.950 0.156 0.000 2.440 527 F HA 0.498 5.011 4.527 -0.024 0.000 0.328 527 F C 0.787 176.634 175.800 0.078 0.000 1.070 527 F CA -0.682 57.408 58.000 0.151 0.000 1.011 527 F CB 0.838 40.020 39.000 0.303 0.000 1.226 527 F HN 0.395 nan 8.300 nan 0.000 0.491 528 Q N 0.834 120.752 119.800 0.197 0.000 2.417 528 Q HA 0.126 4.452 4.340 -0.022 0.000 0.241 528 Q C -0.554 175.428 176.000 -0.030 0.000 1.008 528 Q CA -0.580 55.250 55.803 0.045 0.000 0.901 528 Q CB 0.423 29.142 28.738 -0.032 0.000 1.259 528 Q HN 0.450 nan 8.270 nan 0.000 0.489 529 N N 0.438 119.118 118.700 -0.033 0.000 2.492 529 N HA -0.038 4.688 4.740 -0.022 0.000 0.262 529 N C 0.948 176.365 175.510 -0.156 0.000 1.202 529 N CA 0.022 53.041 53.050 -0.052 0.000 0.926 529 N CB 0.951 39.432 38.487 -0.010 0.000 1.078 529 N HN 0.338 nan 8.380 nan 0.000 0.454 530 V N 2.482 122.274 119.914 -0.202 0.000 2.380 530 V HA -0.279 3.828 4.120 -0.022 0.000 0.251 530 V C 1.536 177.653 176.094 0.039 0.000 1.063 530 V CA 1.804 63.963 62.300 -0.235 0.000 1.055 530 V CB -0.521 31.246 31.823 -0.095 0.000 0.657 530 V HN 0.623 nan 8.190 nan 0.000 0.455 531 E N 0.123 120.340 120.200 0.029 0.000 2.265 531 E HA -0.167 4.170 4.350 -0.022 0.000 0.196 531 E C 1.662 178.262 176.600 0.000 0.000 0.996 531 E CA 1.236 57.649 56.400 0.020 0.000 0.832 531 E CB -0.277 29.419 29.700 -0.006 0.000 0.756 531 E HN 0.615 nan 8.360 nan 0.000 0.491 532 D N -0.134 120.261 120.400 -0.009 0.000 2.366 532 D HA 0.080 4.706 4.640 -0.022 0.000 0.205 532 D C 0.414 176.702 176.300 -0.021 0.000 1.022 532 D CA 0.010 53.999 54.000 -0.019 0.000 0.868 532 D CB 0.304 41.089 40.800 -0.025 0.000 0.953 532 D HN 0.195 nan 8.370 nan 0.000 0.514 533 I N 2.279 122.829 120.570 -0.034 0.000 2.683 533 I HA -0.035 4.122 4.170 -0.022 0.000 0.286 533 I C 0.376 176.471 176.117 -0.036 0.000 1.175 533 I CA 0.493 61.706 61.300 -0.144 0.000 1.429 533 I CB 0.335 38.099 38.000 -0.394 0.000 1.371 533 I HN -0.360 nan 8.210 nan 0.000 0.569 534 R N 6.081 126.478 120.500 -0.172 0.000 2.538 534 R HA 0.268 4.595 4.340 -0.022 0.000 0.292 534 R C -1.443 174.756 176.300 -0.169 0.000 1.008 534 R CA -0.944 55.129 56.100 -0.046 0.000 0.896 534 R CB 1.194 31.510 30.300 0.026 0.000 1.187 534 R HN 0.390 nan 8.270 nan 0.000 0.440 535 Y N 1.625 122.030 120.300 0.174 0.000 2.636 535 Y HA 0.066 4.603 4.550 -0.023 0.000 0.334 535 Y C 1.723 177.678 175.900 0.092 0.000 1.286 535 Y CA -0.106 58.051 58.100 0.094 0.000 1.688 535 Y CB 0.192 38.684 38.460 0.054 0.000 1.662 535 Y HN 0.565 nan 8.280 nan 0.000 0.465 536 T N -4.200 110.447 114.554 0.155 0.000 2.990 536 T HA 0.058 4.395 4.350 -0.022 0.000 0.249 536 T C 0.702 175.461 174.700 0.099 0.000 1.039 536 T CA -0.096 62.074 62.100 0.117 0.000 1.036 536 T CB -0.083 68.833 68.868 0.079 0.000 0.994 536 T HN 0.273 nan 8.240 nan 0.000 0.489 537 T N 4.313 118.929 114.554 0.103 0.000 2.769 537 T HA 0.343 4.680 4.350 -0.022 0.000 0.293 537 T C 0.085 174.842 174.700 0.094 0.000 0.931 537 T CA -0.385 61.768 62.100 0.089 0.000 1.139 537 T CB 0.425 69.347 68.868 0.089 0.000 0.881 537 T HN 0.241 nan 8.240 nan 0.000 0.532 538 R N 1.893 122.439 120.500 0.076 0.000 2.758 538 R HA 0.808 5.135 4.340 -0.022 0.000 0.265 538 R C 0.403 176.750 176.300 0.079 0.000 1.016 538 R CA -0.834 55.315 56.100 0.082 0.000 1.040 538 R CB 1.630 31.959 30.300 0.049 0.000 1.152 538 R HN 0.737 nan 8.270 nan 0.000 0.503 539 G N -0.444 108.426 108.800 0.116 0.000 2.798 539 G HA2 0.499 4.446 3.960 -0.022 0.000 0.286 539 G HA3 0.499 4.446 3.960 -0.022 0.000 0.286 539 G C -0.871 174.135 174.900 0.177 0.000 1.389 539 G CA -0.470 44.689 45.100 0.099 0.000 0.894 539 G HN 0.536 nan 8.290 nan 0.000 0.488 540 T N -1.915 112.712 114.554 0.121 0.000 2.944 540 T HA 0.770 5.106 4.350 -0.022 0.000 0.284 540 T C -0.160 174.609 174.700 0.116 0.000 1.010 540 T CA -0.735 61.467 62.100 0.170 0.000 1.025 540 T CB 2.063 70.979 68.868 0.080 0.000 1.079 540 T HN 0.498 nan 8.240 nan 0.000 0.516 541 R N 0.140 120.704 120.500 0.106 0.000 2.686 541 R HA 0.319 4.645 4.340 -0.022 0.000 0.286 541 R C 1.056 177.354 176.300 -0.005 0.000 0.969 541 R CA -0.725 55.360 56.100 -0.026 0.000 0.898 541 R CB 2.024 32.156 30.300 -0.280 0.000 1.183 541 R HN 0.979 nan 8.270 nan 0.000 0.456 542 E N 1.256 121.450 120.200 -0.010 0.000 2.106 542 E HA -0.191 4.146 4.350 -0.022 0.000 0.192 542 E C 0.577 177.162 176.600 -0.026 0.000 0.984 542 E CA 1.715 58.108 56.400 -0.011 0.000 0.806 542 E CB 0.304 30.002 29.700 -0.004 0.000 0.750 542 E HN 0.603 nan 8.360 nan 0.000 0.458 543 D N -0.334 120.032 120.400 -0.056 0.000 2.350 543 D HA 0.009 4.636 4.640 -0.022 0.000 0.213 543 D C 0.001 176.238 176.300 -0.104 0.000 1.031 543 D CA 0.295 54.247 54.000 -0.079 0.000 0.861 543 D CB 0.119 40.858 40.800 -0.101 0.000 0.926 543 D HN 0.142 nan 8.370 nan 0.000 0.520 544 E N 0.050 120.192 120.200 -0.096 0.000 2.356 544 E HA 0.257 4.594 4.350 -0.022 0.000 0.275 544 E C -0.793 175.881 176.600 0.122 0.000 0.904 544 E CA -0.811 55.561 56.400 -0.046 0.000 0.757 544 E CB 2.014 31.600 29.700 -0.191 0.000 1.232 544 E HN -0.059 nan 8.360 nan 0.000 0.442 545 E N 0.691 120.967 120.200 0.125 0.000 2.301 545 E HA 0.565 4.901 4.350 -0.022 0.000 0.275 545 E C 0.283 176.942 176.600 0.098 0.000 1.030 545 E CA 0.035 56.499 56.400 0.107 0.000 0.852 545 E CB 1.594 31.315 29.700 0.035 0.000 1.060 545 E HN 0.782 nan 8.360 nan 0.000 0.401 546 G N 1.166 109.975 108.800 0.015 0.000 2.408 546 G HA2 -0.097 3.850 3.960 -0.022 0.000 0.682 546 G HA3 -0.097 3.850 3.960 -0.022 0.000 0.682 546 G C -1.241 173.485 174.900 -0.290 0.000 1.303 546 G CA -0.972 43.999 45.100 -0.216 0.000 0.966 546 G HN 0.332 nan 8.290 nan 0.000 0.560 547 L N -0.394 120.556 121.223 -0.454 0.000 2.331 547 L HA 0.843 5.169 4.340 -0.022 0.000 0.275 547 L C -0.416 176.130 176.870 -0.539 0.000 1.022 547 L CA -0.763 53.920 54.840 -0.262 0.000 0.812 547 L CB 1.498 43.487 42.059 -0.117 0.000 1.257 547 L HN 0.484 nan 8.230 nan 0.000 0.435 548 F N 1.463 121.448 119.950 0.058 0.000 2.603 548 F HA 0.547 5.061 4.527 -0.022 0.000 0.317 548 F C -2.165 173.687 175.800 0.086 0.000 1.066 548 F CA -2.287 55.766 58.000 0.088 0.000 0.941 548 F CB 1.403 40.479 39.000 0.127 0.000 1.291 548 F HN 0.247 nan 8.300 nan 0.000 0.472 549 P HA 0.200 nan 4.420 nan 0.000 0.270 549 P C -0.730 176.678 177.300 0.180 0.000 1.223 549 P CA 0.218 63.426 63.100 0.179 0.000 0.785 549 P CB 1.187 32.966 31.700 0.131 0.000 0.923 550 I N 0.742 121.398 120.570 0.143 0.000 2.389 550 I HA 0.526 4.682 4.170 -0.022 0.000 0.288 550 I C 0.810 177.004 176.117 0.129 0.000 0.999 550 I CA -0.057 61.348 61.300 0.175 0.000 1.129 550 I CB 1.120 39.212 38.000 0.154 0.000 1.288 550 I HN 0.677 nan 8.210 nan 0.000 0.444 551 G N 3.938 112.788 108.800 0.083 0.000 2.757 551 G HA2 -0.133 3.813 3.960 -0.022 0.000 0.638 551 G HA3 -0.133 3.813 3.960 -0.022 0.000 0.638 551 G C 0.589 175.365 174.900 -0.207 0.000 1.344 551 G CA -0.295 44.755 45.100 -0.083 0.000 0.855 551 G HN 0.904 nan 8.290 nan 0.000 0.537 552 G N -1.164 107.488 108.800 -0.248 0.000 2.404 552 G HA2 0.141 4.088 3.960 -0.022 0.000 0.215 552 G HA3 0.141 4.088 3.960 -0.022 0.000 0.215 552 G C 1.962 176.704 174.900 -0.262 0.000 1.174 552 G CA 2.312 47.256 45.100 -0.260 0.000 0.780 552 G HN 1.410 nan 8.290 nan 0.000 0.537 553 V N 2.125 121.854 119.914 -0.309 0.000 2.255 553 V HA -0.137 3.969 4.120 -0.022 0.000 0.247 553 V C 0.360 176.191 176.094 -0.438 0.000 1.051 553 V CA 2.389 64.426 62.300 -0.439 0.000 1.018 553 V CB -1.157 30.265 31.823 -0.668 0.000 0.641 553 V HN 0.291 nan 8.190 nan 0.000 0.445 554 P HA -0.130 nan 4.420 nan 0.000 0.218 554 P C 1.864 179.090 177.300 -0.125 0.000 1.149 554 P CA 1.073 64.047 63.100 -0.210 0.000 0.817 554 P CB -0.039 31.619 31.700 -0.069 0.000 0.785 555 L N -0.231 120.912 121.223 -0.133 0.000 2.027 555 L HA -0.000 4.326 4.340 -0.022 0.000 0.206 555 L C 2.276 179.046 176.870 -0.167 0.000 1.074 555 L CA 2.364 57.133 54.840 -0.118 0.000 0.745 555 L CB -1.643 40.341 42.059 -0.124 0.000 0.898 555 L HN -0.052 nan 8.230 nan 0.000 0.433 556 G N -0.267 108.418 108.800 -0.192 0.000 2.418 556 G HA2 -0.255 3.692 3.960 -0.022 0.000 0.217 556 G HA3 -0.255 3.692 3.960 -0.022 0.000 0.217 556 G C 1.658 176.468 174.900 -0.150 0.000 1.158 556 G CA 1.159 46.147 45.100 -0.186 0.000 0.771 556 G HN 0.475 nan 8.290 nan 0.000 0.545 557 I N 0.640 121.127 120.570 -0.138 0.000 2.163 557 I HA -0.197 3.960 4.170 -0.022 0.000 0.243 557 I C 2.790 178.893 176.117 -0.023 0.000 1.085 557 I CA 1.451 62.715 61.300 -0.060 0.000 1.347 557 I CB -0.229 37.749 38.000 -0.038 0.000 1.044 557 I HN 0.292 nan 8.210 nan 0.000 0.408 558 E N 0.631 120.810 120.200 -0.035 0.000 2.150 558 E HA -0.164 4.173 4.350 -0.022 0.000 0.193 558 E C 2.290 178.861 176.600 -0.049 0.000 0.985 558 E CA 1.094 57.498 56.400 0.007 0.000 0.814 558 E CB -0.038 29.700 29.700 0.063 0.000 0.752 558 E HN 0.530 nan 8.360 nan 0.000 0.466 559 I N 1.315 121.755 120.570 -0.217 0.000 2.252 559 I HA -0.233 3.923 4.170 -0.022 0.000 0.245 559 I C 2.580 178.653 176.117 -0.074 0.000 1.102 559 I CA 0.869 61.988 61.300 -0.302 0.000 1.385 559 I CB -0.256 37.531 38.000 -0.355 0.000 1.064 559 I HN 0.058 nan 8.210 nan 0.000 0.414 560 A N 0.420 123.212 122.820 -0.046 0.000 1.902 560 A HA -0.230 4.077 4.320 -0.022 0.000 0.217 560 A C 1.964 179.600 177.584 0.086 0.000 1.181 560 A CA 1.984 54.027 52.037 0.011 0.000 0.623 560 A CB -0.544 18.443 19.000 -0.022 0.000 0.818 560 A HN 0.322 nan 8.150 nan 0.000 0.443 561 D N -0.706 119.743 120.400 0.081 0.000 2.117 561 D HA -0.144 4.483 4.640 -0.022 0.000 0.197 561 D C 1.906 178.311 176.300 0.175 0.000 0.987 561 D CA 1.462 55.542 54.000 0.135 0.000 0.829 561 D CB -0.339 40.527 40.800 0.109 0.000 0.961 561 D HN 0.722 nan 8.370 nan 0.000 0.460 562 E N 0.363 120.647 120.200 0.139 0.000 2.038 562 E HA -0.161 4.176 4.350 -0.022 0.000 0.195 562 E C 2.310 178.998 176.600 0.146 0.000 1.000 562 E CA 0.805 57.291 56.400 0.143 0.000 0.803 562 E CB -0.121 29.683 29.700 0.173 0.000 0.750 562 E HN 0.208 nan 8.360 nan 0.000 0.448 563 I N 0.217 120.877 120.570 0.149 0.000 2.163 563 I HA -0.250 3.907 4.170 -0.022 0.000 0.243 563 I C 2.300 178.511 176.117 0.156 0.000 1.085 563 I CA 1.062 62.453 61.300 0.152 0.000 1.347 563 I CB -0.298 37.787 38.000 0.140 0.000 1.044 563 I HN 0.201 nan 8.210 nan 0.000 0.408 564 F N 2.077 122.056 119.950 0.048 0.000 2.113 564 F HA -0.212 4.302 4.527 -0.022 0.000 0.297 564 F C 2.337 178.167 175.800 0.050 0.000 1.103 564 F CA 1.649 59.676 58.000 0.045 0.000 1.248 564 F CB -0.357 38.672 39.000 0.048 0.000 0.999 564 F HN 0.058 nan 8.300 nan 0.000 0.475 565 N N 0.562 119.378 118.700 0.194 0.000 2.205 565 N HA -0.186 4.540 4.740 -0.022 0.000 0.186 565 N C 1.098 176.606 175.510 -0.003 0.000 1.015 565 N CA 1.264 54.370 53.050 0.093 0.000 0.862 565 N CB -0.671 37.896 38.487 0.132 0.000 0.986 565 N HN 0.436 nan 8.380 nan 0.000 0.429 566 N N 0.075 118.783 118.700 0.013 0.000 2.336 566 N HA 0.042 4.769 4.740 -0.022 0.000 0.189 566 N C 0.538 176.033 175.510 -0.025 0.000 1.113 566 N CA 0.448 53.501 53.050 0.005 0.000 0.858 566 N CB 0.516 39.029 38.487 0.043 0.000 0.970 566 N HN 0.228 nan 8.380 nan 0.000 0.471 567 G N 1.691 110.429 108.800 -0.104 0.000 2.198 567 G HA2 -0.282 3.665 3.960 -0.022 0.000 0.260 567 G HA3 -0.282 3.665 3.960 -0.022 0.000 0.260 567 G C 0.121 175.001 174.900 -0.033 0.000 1.025 567 G CA 0.397 45.420 45.100 -0.129 0.000 0.769 567 G HN 0.416 nan 8.290 nan 0.000 0.507 568 L N -1.967 119.272 121.223 0.026 0.000 3.295 568 L HA -0.096 4.231 4.340 -0.022 0.000 0.686 568 L C 0.141 177.167 176.870 0.261 0.000 1.088 568 L CA 1.805 56.734 54.840 0.147 0.000 1.255 568 L CB -0.919 41.153 42.059 0.022 0.000 1.713 568 L HN 0.937 nan 8.230 nan 0.000 0.868 569 K N 5.034 125.558 120.400 0.207 0.000 2.468 569 K HA 0.759 5.066 4.320 -0.022 0.000 0.252 569 K C -2.719 173.825 176.600 -0.093 0.000 0.932 569 K CA -2.049 54.218 56.287 -0.033 0.000 0.794 569 K CB 2.424 34.908 32.500 -0.027 0.000 1.241 569 K HN 0.119 nan 8.250 nan 0.000 0.428 570 P HA -0.025 nan 4.420 nan 0.000 0.266 570 P C -0.804 176.488 177.300 -0.012 0.000 1.193 570 P CA 0.054 62.963 63.100 -0.319 0.000 0.770 570 P CB 0.404 31.835 31.700 -0.447 0.000 0.836 571 T N 5.125 119.765 114.554 0.142 0.000 2.870 571 T HA 0.180 4.516 4.350 -0.022 0.000 0.300 571 T C -2.033 172.691 174.700 0.039 0.000 0.989 571 T CA -0.852 61.324 62.100 0.127 0.000 1.139 571 T CB -0.397 68.590 68.868 0.198 0.000 0.920 571 T HN 0.349 nan 8.240 nan 0.000 0.537 572 P HA 0.077 nan 4.420 nan 0.000 0.264 572 P C -1.921 175.359 177.300 -0.032 0.000 1.193 572 P CA -1.372 61.689 63.100 -0.064 0.000 0.763 572 P CB 0.367 32.041 31.700 -0.043 0.000 0.810 573 P HA -0.162 nan 4.420 nan 0.000 0.221 573 P C 0.848 178.152 177.300 0.005 0.000 1.145 573 P CA 1.472 64.567 63.100 -0.008 0.000 0.795 573 P CB 0.096 31.765 31.700 -0.051 0.000 0.775 574 E N 0.299 120.489 120.200 -0.016 0.000 2.338 574 E HA -0.078 4.259 4.350 -0.022 0.000 0.197 574 E C 1.867 178.478 176.600 0.018 0.000 1.007 574 E CA 0.761 57.160 56.400 -0.002 0.000 0.849 574 E CB -0.707 28.985 29.700 -0.013 0.000 0.774 574 E HN 0.474 nan 8.360 nan 0.000 0.506 575 I N -2.348 118.240 120.570 0.031 0.000 3.974 575 I HA 0.176 4.333 4.170 -0.022 0.000 0.334 575 I C -0.062 176.096 176.117 0.069 0.000 1.437 575 I CA -0.532 60.799 61.300 0.053 0.000 1.113 575 I CB 0.363 38.399 38.000 0.060 0.000 1.063 575 I HN -0.196 nan 8.210 nan 0.000 0.400 576 Q N 2.464 122.300 119.800 0.060 0.000 2.312 576 Q HA 0.443 4.770 4.340 -0.022 0.000 0.236 576 Q C -2.190 173.833 176.000 0.037 0.000 0.965 576 Q CA -1.573 54.265 55.803 0.058 0.000 0.894 576 Q CB 0.411 29.188 28.738 0.065 0.000 1.225 576 Q HN 0.149 nan 8.270 nan 0.000 0.478 577 P HA -0.061 nan 4.420 nan 0.000 0.265 577 P C 0.018 177.321 177.300 0.005 0.000 1.187 577 P CA 0.396 63.499 63.100 0.006 0.000 0.766 577 P CB 0.277 31.962 31.700 -0.025 0.000 0.820 578 M N 0.000 119.604 119.600 0.007 0.000 2.572 578 M HA 0.000 4.467 4.480 -0.022 0.000 0.227 578 M CA 0.000 55.302 55.300 0.003 0.000 0.988 578 M CB 0.000 32.603 32.600 0.005 0.000 1.302 578 M HN 0.000 nan 8.290 nan 0.000 0.411