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 1vni_1_A DATA FIRST_RESID 4 DATA SEQUENCE VTPIPLPKID EPEEYNTNYI LFWNHVGLEL NRVTHTVGGP LTGPPLSARA DATA SEQUENCE LGMLHLAIHD AYFSICPPTD FTTFLSPDTE NAAYRLPSPN GANDARQAVA DATA SEQUENCE GAALKMLSSL YMKPVEQPNP NPGANISDNA YAQLGLVLDR SVLEAPGGVD DATA SEQUENCE RESASFMFGE DVADVFFALL NDPRGASQEG YHPTPGRYKF DDEPTHPVVL DATA SEQUENCE IPVDPNNPNG PKMPFRQYHA PFYGKTTKRF ATQSEHFLAD PPGLRSNADE DATA SEQUENCE TAEYDDAVRV AIAMGGAQAL NSTKRSPWQT AQGLYWAYDG SNLIGTPPRF DATA SEQUENCE YNQIVRRIAV TYKKEEDLAN SEVNNADFAR LFALVDVACT DAGIFSWKEK DATA SEQUENCE WEFEFWRPLS GVRDDGRPDH GDPFWLTLGA PATNTNDIPF KPPFPAYPSG DATA SEQUENCE HATFGGAVFQ MVRRYYNGRV GTWKDDEPDN IAIDMMISEE LNGVNRDLRQ DATA SEQUENCE PYDPTAPIED QPGIVRTRIV RHFDSAWELM FENAISRIFL GVHWRFDAAA DATA SEQUENCE ARDILIPTTT KDVYAVDNNG ATVFQNVEDI RYTTRGTRED EEGLFPIGGV DATA SEQUENCE PLGIEIADEI FNNGLKPTPP EIQP 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.097 176.094 0.006 0.000 1.182 4 V CA 0.000 62.306 62.300 0.009 0.000 1.235 4 V CB 0.000 31.832 31.823 0.015 0.000 1.184 5 T N 5.767 120.322 114.554 0.001 0.000 2.761 5 T HA 0.436 4.783 4.350 -0.006 0.000 0.296 5 T C -2.701 171.999 174.700 0.000 0.000 0.934 5 T CA -0.534 61.564 62.100 -0.003 0.000 1.091 5 T CB 0.992 69.852 68.868 -0.012 0.000 0.896 5 T HN 0.548 nan 8.240 nan 0.000 0.515 6 P HA 0.218 nan 4.420 nan 0.000 0.271 6 P C -0.092 177.213 177.300 0.009 0.000 1.216 6 P CA -0.410 62.694 63.100 0.007 0.000 0.771 6 P CB 0.348 32.053 31.700 0.008 0.000 0.864 7 I N 5.568 126.148 120.570 0.017 0.000 2.533 7 I HA 0.074 4.241 4.170 -0.006 0.000 0.284 7 I C -1.827 174.310 176.117 0.033 0.000 1.109 7 I CA -1.664 59.657 61.300 0.036 0.000 1.412 7 I CB 0.293 38.331 38.000 0.062 0.000 1.396 7 I HN 0.169 nan 8.210 nan 0.000 0.543 8 P HA 0.248 nan 4.420 nan 0.000 0.279 8 P C -0.814 176.509 177.300 0.039 0.000 1.318 8 P CA -0.125 62.992 63.100 0.029 0.000 0.819 8 P CB 0.309 32.022 31.700 0.022 0.000 0.927 9 L N 6.260 127.495 121.223 0.020 0.000 2.305 9 L HA 0.409 4.745 4.340 -0.006 0.000 0.281 9 L C -1.421 175.450 176.870 0.001 0.000 1.085 9 L CA -1.986 52.858 54.840 0.007 0.000 0.813 9 L CB 0.370 42.424 42.059 -0.008 0.000 1.157 9 L HN 0.239 nan 8.230 nan 0.000 0.436 10 P HA 0.083 nan 4.420 nan 0.000 0.272 10 P C -0.821 176.470 177.300 -0.016 0.000 1.223 10 P CA -0.639 62.451 63.100 -0.017 0.000 0.784 10 P CB 0.837 32.516 31.700 -0.035 0.000 0.923 11 K N 1.738 122.130 120.400 -0.014 0.000 2.436 11 K HA 0.158 4.474 4.320 -0.006 0.000 0.275 11 K C -0.108 176.482 176.600 -0.017 0.000 0.999 11 K CA 0.201 56.481 56.287 -0.013 0.000 0.980 11 K CB -0.385 32.105 32.500 -0.017 0.000 0.919 11 K HN 0.344 nan 8.250 nan 0.000 0.484 12 I N 3.309 123.873 120.570 -0.010 0.000 2.396 12 I HA 0.066 4.232 4.170 -0.006 0.000 0.292 12 I C 0.030 176.126 176.117 -0.035 0.000 0.999 12 I CA -0.364 60.930 61.300 -0.009 0.000 1.310 12 I CB 1.179 39.191 38.000 0.020 0.000 1.404 12 I HN 0.535 nan 8.210 nan 0.000 0.496 13 D N 7.491 127.874 120.400 -0.027 0.000 2.470 13 D HA 0.159 4.795 4.640 -0.006 0.000 0.226 13 D C -0.175 176.080 176.300 -0.075 0.000 1.196 13 D CA 0.554 54.531 54.000 -0.038 0.000 0.979 13 D CB 0.385 41.180 40.800 -0.009 0.000 1.059 13 D HN 0.532 nan 8.370 nan 0.000 0.515 14 E N 2.280 122.390 120.200 -0.151 0.000 2.400 14 E HA 0.260 4.607 4.350 -0.006 0.000 0.285 14 E C -2.893 173.469 176.600 -0.397 0.000 1.005 14 E CA -1.682 54.523 56.400 -0.325 0.000 0.816 14 E CB 1.536 31.026 29.700 -0.350 0.000 1.220 14 E HN -0.090 nan 8.360 nan 0.000 0.426 15 P HA 0.001 nan 4.420 nan 0.000 0.262 15 P C 0.100 177.233 177.300 -0.278 0.000 1.199 15 P CA 0.354 63.258 63.100 -0.326 0.000 0.763 15 P CB 0.489 32.062 31.700 -0.210 0.000 0.790 16 E N 3.249 123.372 120.200 -0.127 0.000 2.401 16 E HA -0.257 4.090 4.350 -0.006 0.000 0.199 16 E C 1.073 177.677 176.600 0.007 0.000 1.023 16 E CA 1.035 57.389 56.400 -0.076 0.000 0.859 16 E CB -0.280 29.387 29.700 -0.054 0.000 0.780 16 E HN 0.634 nan 8.360 nan 0.000 0.523 17 E N 0.246 120.487 120.200 0.069 0.000 2.153 17 E HA -0.260 4.086 4.350 -0.006 0.000 0.194 17 E C 1.304 178.040 176.600 0.227 0.000 0.988 17 E CA 0.937 57.420 56.400 0.138 0.000 0.811 17 E CB -0.606 29.189 29.700 0.159 0.000 0.746 17 E HN 0.283 nan 8.360 nan 0.000 0.466 18 Y N 2.004 122.302 120.300 -0.003 0.000 2.102 18 Y HA -0.208 4.339 4.550 -0.005 0.000 0.280 18 Y C 1.832 177.731 175.900 -0.002 0.000 1.178 18 Y CA 1.307 59.402 58.100 -0.008 0.000 1.146 18 Y CB -0.799 37.636 38.460 -0.041 0.000 0.968 18 Y HN 0.140 nan 8.280 nan 0.000 0.504 19 N N -0.328 118.463 118.700 0.152 0.000 2.575 19 N HA -0.060 4.677 4.740 -0.006 0.000 0.192 19 N C 1.485 177.047 175.510 0.087 0.000 1.200 19 N CA 1.078 54.194 53.050 0.110 0.000 0.897 19 N CB -0.481 38.034 38.487 0.047 0.000 0.990 19 N HN 0.545 nan 8.380 nan 0.000 0.449 20 T N -3.377 111.227 114.554 0.083 0.000 3.067 20 T HA -0.003 4.343 4.350 -0.006 0.000 0.261 20 T C 0.735 175.491 174.700 0.094 0.000 1.110 20 T CA -0.081 62.055 62.100 0.059 0.000 1.113 20 T CB 0.225 69.131 68.868 0.064 0.000 0.917 20 T HN 0.018 nan 8.240 nan 0.000 0.499 21 N N 0.931 119.701 118.700 0.117 0.000 2.419 21 N HA 0.070 4.807 4.740 -0.006 0.000 0.264 21 N C 0.737 176.329 175.510 0.136 0.000 1.031 21 N CA -0.491 52.624 53.050 0.109 0.000 0.951 21 N CB 1.025 39.610 38.487 0.163 0.000 1.101 21 N HN 0.473 nan 8.380 nan 0.000 0.488 22 Y N 3.750 124.141 120.300 0.152 0.000 2.497 22 Y HA -0.003 4.543 4.550 -0.006 0.000 0.292 22 Y C 1.547 177.635 175.900 0.313 0.000 1.137 22 Y CA 0.380 58.605 58.100 0.208 0.000 1.285 22 Y CB -0.068 38.537 38.460 0.243 0.000 0.991 22 Y HN 0.383 nan 8.280 nan 0.000 0.556 23 I N 0.794 121.376 120.570 0.021 0.000 2.277 23 I HA -0.185 3.982 4.170 -0.006 0.000 0.243 23 I C 2.366 178.529 176.117 0.077 0.000 1.094 23 I CA 1.020 62.379 61.300 0.098 0.000 1.393 23 I CB -1.077 36.920 38.000 -0.004 0.000 1.078 23 I HN 0.380 nan 8.210 nan 0.000 0.417 24 L N -0.241 120.989 121.223 0.012 0.000 2.083 24 L HA -0.233 4.103 4.340 -0.006 0.000 0.209 24 L C 2.653 179.523 176.870 0.001 0.000 1.083 24 L CA 1.244 56.025 54.840 -0.100 0.000 0.752 24 L CB -0.732 41.273 42.059 -0.089 0.000 0.899 24 L HN 0.118 nan 8.230 nan 0.000 0.433 25 F N 0.122 120.029 119.950 -0.071 0.000 2.095 25 F HA -0.253 4.271 4.527 -0.006 0.000 0.298 25 F C 2.055 177.742 175.800 -0.187 0.000 1.104 25 F CA 1.559 59.456 58.000 -0.172 0.000 1.232 25 F CB -0.526 38.274 39.000 -0.333 0.000 0.987 25 F HN -0.024 nan 8.300 nan 0.000 0.475 26 W N 0.304 121.612 121.300 0.013 0.000 2.402 26 W HA -0.152 4.505 4.660 -0.005 0.000 0.286 26 W C 2.440 178.836 176.519 -0.205 0.000 1.221 26 W CA 1.079 58.346 57.345 -0.129 0.000 1.257 26 W CB -0.747 28.717 29.460 0.008 0.000 1.120 26 W HN 0.133 nan 8.180 nan 0.000 0.551 27 N N -0.146 118.568 118.700 0.023 0.000 2.084 27 N HA -0.284 4.452 4.740 -0.006 0.000 0.190 27 N C 1.697 177.180 175.510 -0.045 0.000 1.030 27 N CA 2.076 55.134 53.050 0.013 0.000 0.849 27 N CB -0.577 37.798 38.487 -0.186 0.000 1.012 27 N HN 0.217 nan 8.380 nan 0.000 0.423 28 H N -0.428 118.520 119.070 -0.203 0.000 2.319 28 H HA -0.053 4.500 4.556 -0.006 0.000 0.299 28 H C 1.770 176.936 175.328 -0.269 0.000 1.092 28 H CA 2.166 58.076 56.048 -0.229 0.000 1.302 28 H CB -0.464 29.129 29.762 -0.282 0.000 1.373 28 H HN 0.095 nan 8.280 nan 0.000 0.497 29 V N 0.376 119.970 119.914 -0.533 0.000 2.407 29 V HA -0.207 3.909 4.120 -0.006 0.000 0.248 29 V C 2.743 178.675 176.094 -0.270 0.000 1.055 29 V CA 1.801 63.817 62.300 -0.473 0.000 1.049 29 V CB -1.195 30.436 31.823 -0.321 0.000 0.662 29 V HN 0.761 nan 8.190 nan 0.000 0.455 30 G N -0.179 108.535 108.800 -0.143 0.000 2.418 30 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.217 30 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.217 30 G C 1.532 176.372 174.900 -0.099 0.000 1.158 30 G CA 0.763 45.825 45.100 -0.063 0.000 0.771 30 G HN 0.476 nan 8.290 nan 0.000 0.545 31 L N 0.149 121.292 121.223 -0.134 0.000 2.141 31 L HA -0.006 4.331 4.340 -0.006 0.000 0.209 31 L C 2.853 179.619 176.870 -0.174 0.000 1.094 31 L CA 0.806 55.577 54.840 -0.116 0.000 0.763 31 L CB -0.380 41.632 42.059 -0.079 0.000 0.908 31 L HN 0.151 nan 8.230 nan 0.000 0.437 32 E N 0.582 120.598 120.200 -0.307 0.000 2.072 32 E HA -0.154 4.192 4.350 -0.006 0.000 0.191 32 E C 2.378 178.837 176.600 -0.235 0.000 0.985 32 E CA 1.081 57.306 56.400 -0.291 0.000 0.801 32 E CB -0.190 29.269 29.700 -0.401 0.000 0.750 32 E HN 0.491 nan 8.360 nan 0.000 0.452 33 L N 1.586 122.632 121.223 -0.295 0.000 2.141 33 L HA -0.162 4.175 4.340 -0.006 0.000 0.209 33 L C 2.480 179.173 176.870 -0.294 0.000 1.094 33 L CA 0.814 55.389 54.840 -0.441 0.000 0.763 33 L CB -0.536 41.044 42.059 -0.798 0.000 0.908 33 L HN 0.150 nan 8.230 nan 0.000 0.437 34 N N 1.658 120.285 118.700 -0.122 0.000 2.025 34 N HA -0.246 4.490 4.740 -0.006 0.000 0.194 34 N C 2.037 177.623 175.510 0.126 0.000 1.044 34 N CA 2.149 55.237 53.050 0.063 0.000 0.851 34 N CB -0.019 38.490 38.487 0.035 0.000 1.036 34 N HN 0.416 nan 8.380 nan 0.000 0.422 35 R N 0.092 120.594 120.500 0.003 0.000 2.115 35 R HA 0.032 4.369 4.340 -0.006 0.000 0.230 35 R C 2.208 178.503 176.300 -0.008 0.000 1.111 35 R CA 1.127 57.223 56.100 -0.007 0.000 0.976 35 R CB -0.582 29.677 30.300 -0.069 0.000 0.870 35 R HN -0.003 nan 8.270 nan 0.000 0.445 36 V N 1.077 120.958 119.914 -0.055 0.000 2.358 36 V HA -0.205 3.912 4.120 -0.006 0.000 0.246 36 V C 2.450 178.511 176.094 -0.055 0.000 1.047 36 V CA 2.275 64.535 62.300 -0.066 0.000 1.035 36 V CB -0.488 31.272 31.823 -0.105 0.000 0.658 36 V HN 0.531 nan 8.190 nan 0.000 0.452 37 T N -1.050 113.465 114.554 -0.065 0.000 2.881 37 T HA -0.209 4.138 4.350 -0.006 0.000 0.270 37 T C 1.618 176.220 174.700 -0.163 0.000 1.068 37 T CA 1.659 63.704 62.100 -0.091 0.000 1.131 37 T CB -0.293 68.564 68.868 -0.018 0.000 0.871 37 T HN 0.692 nan 8.240 nan 0.000 0.479 38 H N -0.368 118.677 119.070 -0.042 0.000 2.548 38 H HA 0.196 4.749 4.556 -0.006 0.000 0.268 38 H C 2.310 177.598 175.328 -0.068 0.000 0.975 38 H CA 1.200 57.219 56.048 -0.048 0.000 1.195 38 H CB 0.244 29.970 29.762 -0.059 0.000 1.397 38 H HN 0.276 nan 8.280 nan 0.000 0.572 39 T N -0.629 113.931 114.554 0.009 0.000 3.010 39 T HA -0.043 4.303 4.350 -0.006 0.000 0.252 39 T C 1.987 176.689 174.700 0.004 0.000 1.047 39 T CA 1.133 63.216 62.100 -0.028 0.000 1.140 39 T CB -0.030 68.810 68.868 -0.046 0.000 0.885 39 T HN 0.342 nan 8.240 nan 0.000 0.464 40 V N -1.027 118.877 119.914 -0.016 0.000 3.650 40 V HA 0.582 4.698 4.120 -0.006 0.000 0.271 40 V C 1.291 177.351 176.094 -0.057 0.000 1.281 40 V CA 0.196 62.482 62.300 -0.023 0.000 1.120 40 V CB -0.849 30.952 31.823 -0.036 0.000 0.856 40 V HN 0.509 nan 8.190 nan 0.000 0.443 41 G N 0.182 108.936 108.800 -0.076 0.000 2.289 41 G HA2 -0.055 3.902 3.960 -0.006 0.000 0.280 41 G HA3 -0.055 3.902 3.960 -0.006 0.000 0.280 41 G C 0.425 175.239 174.900 -0.143 0.000 1.089 41 G CA 0.292 45.336 45.100 -0.094 0.000 0.939 41 G HN 1.246 nan 8.290 nan 0.000 0.499 42 G N 0.011 108.709 108.800 -0.171 0.000 2.543 42 G HA2 0.835 4.792 3.960 -0.006 0.000 0.267 42 G HA3 0.835 4.792 3.960 -0.006 0.000 0.267 42 G C -1.706 173.098 174.900 -0.160 0.000 1.406 42 G CA -0.492 44.475 45.100 -0.222 0.000 1.048 42 G HN 0.378 nan 8.290 nan 0.000 0.548 43 P HA 0.250 nan 4.420 nan 0.000 0.276 43 P C 0.091 177.342 177.300 -0.083 0.000 1.252 43 P CA -0.126 62.930 63.100 -0.074 0.000 0.802 43 P CB 1.077 32.756 31.700 -0.035 0.000 1.035 44 L N -2.535 118.623 121.223 -0.108 0.000 3.608 44 L HA -0.183 4.153 4.340 -0.006 0.000 0.422 44 L C 0.679 177.505 176.870 -0.073 0.000 1.260 44 L CA 0.548 55.324 54.840 -0.106 0.000 0.889 44 L CB -2.765 39.183 42.059 -0.185 0.000 1.821 44 L HN 0.561 nan 8.230 nan 0.000 0.884 45 T N -2.154 112.329 114.554 -0.117 0.000 2.902 45 T HA 0.734 5.081 4.350 -0.006 0.000 0.280 45 T C 0.733 175.480 174.700 0.078 0.000 0.992 45 T CA -0.006 61.975 62.100 -0.199 0.000 1.015 45 T CB 2.097 70.785 68.868 -0.301 0.000 1.044 45 T HN 1.334 nan 8.240 nan 0.000 0.520 46 G N 1.889 110.836 108.800 0.244 0.000 2.692 46 G HA2 -0.026 3.930 3.960 -0.006 0.000 0.686 46 G HA3 -0.026 3.930 3.960 -0.006 0.000 0.686 46 G C -2.014 172.875 174.900 -0.018 0.000 1.243 46 G CA -0.409 44.684 45.100 -0.011 0.000 0.782 46 G HN 0.600 nan 8.290 nan 0.000 0.625 47 P HA -0.046 nan 4.420 nan 0.000 0.214 47 P C -0.696 176.466 177.300 -0.230 0.000 1.163 47 P CA 2.769 65.793 63.100 -0.127 0.000 0.883 47 P CB -0.585 31.191 31.700 0.126 0.000 0.788 48 P HA -0.095 nan 4.420 nan 0.000 0.216 48 P C 2.052 179.083 177.300 -0.448 0.000 1.153 48 P CA 1.344 64.089 63.100 -0.593 0.000 0.848 48 P CB -0.392 30.549 31.700 -1.264 0.000 0.787 49 L N 0.228 121.167 121.223 -0.473 0.000 2.179 49 L HA -0.074 4.263 4.340 -0.006 0.000 0.208 49 L C 2.904 179.681 176.870 -0.154 0.000 1.096 49 L CA 1.691 56.338 54.840 -0.322 0.000 0.779 49 L CB -1.003 40.876 42.059 -0.300 0.000 0.922 49 L HN 0.095 nan 8.230 nan 0.000 0.443 50 S N 0.175 115.812 115.700 -0.105 0.000 2.402 50 S HA -0.118 4.349 4.470 -0.006 0.000 0.229 50 S C 2.143 176.695 174.600 -0.080 0.000 1.021 50 S CA 0.767 58.954 58.200 -0.023 0.000 0.974 50 S CB -0.312 62.922 63.200 0.055 0.000 0.800 50 S HN 0.335 nan 8.310 nan 0.000 0.484 51 A N 2.371 125.093 122.820 -0.164 0.000 1.898 51 A HA 0.029 4.346 4.320 -0.006 0.000 0.216 51 A C 2.326 179.832 177.584 -0.130 0.000 1.181 51 A CA 1.317 53.243 52.037 -0.185 0.000 0.620 51 A CB -0.748 18.120 19.000 -0.221 0.000 0.819 51 A HN 0.533 nan 8.150 nan 0.000 0.442 52 R N -0.350 120.069 120.500 -0.135 0.000 2.091 52 R HA -0.150 4.187 4.340 -0.006 0.000 0.238 52 R C 2.293 178.597 176.300 0.007 0.000 1.136 52 R CA 1.442 57.467 56.100 -0.125 0.000 0.959 52 R CB -0.392 29.875 30.300 -0.056 0.000 0.856 52 R HN 0.464 nan 8.270 nan 0.000 0.437 53 A N 0.896 123.722 122.820 0.010 0.000 1.908 53 A HA -0.149 4.168 4.320 -0.006 0.000 0.218 53 A C 2.164 179.803 177.584 0.091 0.000 1.181 53 A CA 1.266 53.337 52.037 0.057 0.000 0.627 53 A CB -0.501 18.530 19.000 0.052 0.000 0.818 53 A HN 0.341 nan 8.150 nan 0.000 0.445 54 L N -0.901 120.368 121.223 0.076 0.000 2.156 54 L HA -0.061 4.275 4.340 -0.006 0.000 0.208 54 L C 2.790 179.753 176.870 0.157 0.000 1.095 54 L CA 0.846 55.761 54.840 0.125 0.000 0.770 54 L CB -0.674 41.446 42.059 0.102 0.000 0.914 54 L HN 0.493 nan 8.230 nan 0.000 0.439 55 G N -0.210 108.646 108.800 0.093 0.000 2.402 55 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.216 55 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.216 55 G C 1.635 176.668 174.900 0.222 0.000 1.162 55 G CA 0.531 45.713 45.100 0.136 0.000 0.777 55 G HN 0.174 nan 8.290 nan 0.000 0.539 56 M N -0.314 119.436 119.600 0.249 0.000 2.117 56 M HA 0.042 4.518 4.480 -0.006 0.000 0.262 56 M C 2.424 178.697 176.300 -0.044 0.000 1.065 56 M CA 0.916 56.290 55.300 0.123 0.000 1.114 56 M CB -0.348 32.359 32.600 0.179 0.000 1.361 56 M HN 0.274 nan 8.290 nan 0.000 0.408 57 L N -0.032 121.184 121.223 -0.012 0.000 1.989 57 L HA -0.239 4.097 4.340 -0.006 0.000 0.211 57 L C 2.423 179.152 176.870 -0.236 0.000 1.071 57 L CA 2.038 56.803 54.840 -0.125 0.000 0.749 57 L CB -0.937 41.053 42.059 -0.114 0.000 0.890 57 L HN 0.315 nan 8.230 nan 0.000 0.431 58 H N -1.274 117.770 119.070 -0.043 0.000 2.524 58 H HA -0.026 4.527 4.556 -0.006 0.000 0.282 58 H C 2.067 177.333 175.328 -0.103 0.000 1.016 58 H CA 1.155 57.189 56.048 -0.023 0.000 1.270 58 H CB 0.330 30.129 29.762 0.061 0.000 1.394 58 H HN 0.275 nan 8.280 nan 0.000 0.568 59 L N 0.589 121.680 121.223 -0.221 0.000 2.095 59 L HA 0.023 4.360 4.340 -0.006 0.000 0.204 59 L C 2.621 179.021 176.870 -0.783 0.000 1.080 59 L CA 1.462 55.962 54.840 -0.567 0.000 0.759 59 L CB -0.978 40.559 42.059 -0.871 0.000 0.914 59 L HN 0.115 nan 8.230 nan 0.000 0.439 60 A N -0.418 121.931 122.820 -0.784 0.000 1.877 60 A HA -0.194 4.122 4.320 -0.006 0.000 0.216 60 A C 2.301 179.763 177.584 -0.204 0.000 1.186 60 A CA 1.929 53.648 52.037 -0.529 0.000 0.620 60 A CB -0.719 18.102 19.000 -0.299 0.000 0.822 60 A HN 0.403 nan 8.150 nan 0.000 0.443 61 I N -1.324 119.154 120.570 -0.154 0.000 2.179 61 I HA -0.287 3.880 4.170 -0.006 0.000 0.242 61 I C 2.627 178.812 176.117 0.112 0.000 1.088 61 I CA 1.706 62.983 61.300 -0.039 0.000 1.357 61 I CB -0.624 37.345 38.000 -0.053 0.000 1.051 61 I HN 0.553 nan 8.210 nan 0.000 0.409 62 H N 1.411 120.530 119.070 0.082 0.000 2.289 62 H HA -0.244 4.308 4.556 -0.007 0.000 0.296 62 H C 1.642 177.217 175.328 0.412 0.000 1.091 62 H CA 2.483 58.703 56.048 0.287 0.000 1.274 62 H CB -0.106 29.824 29.762 0.280 0.000 1.364 62 H HN 0.294 nan 8.280 nan 0.000 0.490 63 D N 0.125 120.812 120.400 0.478 0.000 2.178 63 D HA -0.023 4.614 4.640 -0.006 0.000 0.202 63 D C 2.261 178.760 176.300 0.331 0.000 0.974 63 D CA 1.098 55.393 54.000 0.492 0.000 0.841 63 D CB -0.407 40.758 40.800 0.607 0.000 0.953 63 D HN 0.489 nan 8.370 nan 0.000 0.478 64 A N -0.115 122.819 122.820 0.190 0.000 1.873 64 A HA -0.203 4.114 4.320 -0.006 0.000 0.215 64 A C 2.178 179.902 177.584 0.233 0.000 1.186 64 A CA 1.180 53.295 52.037 0.131 0.000 0.616 64 A CB -0.998 17.985 19.000 -0.027 0.000 0.823 64 A HN 0.355 nan 8.150 nan 0.000 0.442 65 Y N -0.805 119.505 120.300 0.016 0.000 2.163 65 Y HA -0.136 4.411 4.550 -0.005 0.000 0.288 65 Y C 1.733 177.536 175.900 -0.162 0.000 1.136 65 Y CA 1.808 59.837 58.100 -0.118 0.000 1.147 65 Y CB -0.300 37.964 38.460 -0.328 0.000 0.987 65 Y HN 0.249 nan 8.280 nan 0.000 0.509 66 F N -0.508 119.546 119.950 0.172 0.000 2.699 66 F HA -0.059 4.465 4.527 -0.005 0.000 0.298 66 F C 2.435 178.264 175.800 0.048 0.000 1.154 66 F CA 0.985 59.024 58.000 0.065 0.000 1.457 66 F CB -0.614 38.442 39.000 0.094 0.000 1.106 66 F HN -0.009 nan 8.300 nan 0.000 0.585 67 S N 0.053 115.901 115.700 0.247 0.000 2.362 67 S HA -0.008 4.458 4.470 -0.006 0.000 0.221 67 S C 2.161 176.794 174.600 0.055 0.000 1.032 67 S CA 0.786 59.117 58.200 0.218 0.000 0.973 67 S CB -0.145 63.309 63.200 0.423 0.000 0.849 67 S HN 0.278 nan 8.310 nan 0.000 0.465 68 I N 0.302 120.871 120.570 -0.001 0.000 2.406 68 I HA -0.028 4.139 4.170 -0.006 0.000 0.249 68 I C 0.099 176.119 176.117 -0.162 0.000 1.122 68 I CA 0.593 61.828 61.300 -0.108 0.000 1.431 68 I CB 0.114 38.058 38.000 -0.093 0.000 1.087 68 I HN 0.231 nan 8.210 nan 0.000 0.424 69 C N 2.175 121.313 119.300 -0.271 0.000 2.787 69 C HA 0.372 4.829 4.460 -0.006 0.000 0.265 69 C C -2.254 172.712 174.990 -0.040 0.000 1.190 69 C CA -1.516 57.348 59.018 -0.256 0.000 1.616 69 C CB -0.552 26.844 27.740 -0.574 0.000 1.732 69 C HN 0.078 nan 8.230 nan 0.000 0.433 70 P HA 0.082 nan 4.420 nan 0.000 0.262 70 P C -2.007 175.303 177.300 0.017 0.000 1.182 70 P CA 0.030 63.160 63.100 0.050 0.000 0.761 70 P CB 0.169 31.868 31.700 -0.002 0.000 0.795 71 P HA 0.160 nan 4.420 nan 0.000 0.281 71 P C 0.256 177.311 177.300 -0.408 0.000 1.264 71 P CA -0.289 62.542 63.100 -0.448 0.000 0.824 71 P CB 1.236 32.106 31.700 -1.383 0.000 1.092 72 T N -3.378 110.949 114.554 -0.377 0.000 3.056 72 T HA 0.056 4.402 4.350 -0.006 0.000 0.241 72 T C 0.984 175.554 174.700 -0.216 0.000 1.006 72 T CA 0.517 62.483 62.100 -0.224 0.000 1.115 72 T CB -0.630 68.169 68.868 -0.115 0.000 0.939 72 T HN 0.146 nan 8.240 nan 0.000 0.462 73 D N 1.255 121.519 120.400 -0.226 0.000 2.349 73 D HA 0.302 4.939 4.640 -0.006 0.000 0.224 73 D C 0.040 176.364 176.300 0.041 0.000 1.029 73 D CA 0.145 54.110 54.000 -0.057 0.000 0.879 73 D CB 0.034 40.865 40.800 0.052 0.000 0.906 73 D HN 0.633 nan 8.370 nan 0.000 0.528 74 F N -3.336 116.571 119.950 -0.071 0.000 2.985 74 F HA 0.592 5.116 4.527 -0.004 0.000 0.322 74 F C -0.391 175.374 175.800 -0.058 0.000 1.187 74 F CA -1.126 56.833 58.000 -0.069 0.000 0.910 74 F CB 1.182 40.134 39.000 -0.081 0.000 1.411 74 F HN -0.366 nan 8.300 nan 0.000 0.492 75 T N -0.564 114.150 114.554 0.267 0.000 2.716 75 T HA 0.584 4.931 4.350 -0.006 0.000 0.286 75 T C -0.749 174.188 174.700 0.397 0.000 1.052 75 T CA 0.000 62.202 62.100 0.168 0.000 1.024 75 T CB 1.313 70.244 68.868 0.104 0.000 1.349 75 T HN 1.091 nan 8.240 nan 0.000 0.525 76 T N 0.533 115.298 114.554 0.351 0.000 2.856 76 T HA 0.255 4.602 4.350 -0.006 0.000 0.306 76 T C 1.029 176.015 174.700 0.476 0.000 1.062 76 T CA -0.400 62.008 62.100 0.514 0.000 1.083 76 T CB 0.214 69.342 68.868 0.433 0.000 0.984 76 T HN 0.470 nan 8.240 nan 0.000 0.542 77 F N 1.375 121.558 119.950 0.388 0.000 2.075 77 F HA 0.191 4.716 4.527 -0.003 0.000 0.297 77 F C 0.864 176.805 175.800 0.236 0.000 1.113 77 F CA 1.158 59.320 58.000 0.269 0.000 1.218 77 F CB -0.159 39.028 39.000 0.312 0.000 0.984 77 F HN 0.430 nan 8.300 nan 0.000 0.472 78 L N -0.334 121.113 121.223 0.372 0.000 2.365 78 L HA 0.396 4.733 4.340 -0.006 0.000 0.267 78 L C 0.055 177.017 176.870 0.154 0.000 1.033 78 L CA -0.750 54.176 54.840 0.143 0.000 0.802 78 L CB 1.534 43.621 42.059 0.048 0.000 1.267 78 L HN 0.037 nan 8.230 nan 0.000 0.457 79 S N -1.002 114.753 115.700 0.092 0.000 2.599 79 S HA 0.532 4.999 4.470 -0.006 0.000 0.294 79 S C -2.496 172.151 174.600 0.078 0.000 1.094 79 S CA -1.327 56.928 58.200 0.093 0.000 0.931 79 S CB 2.207 65.442 63.200 0.059 0.000 1.093 79 S HN 0.311 nan 8.310 nan 0.000 0.488 80 P HA 0.138 nan 4.420 nan 0.000 0.229 80 P C 0.105 177.433 177.300 0.046 0.000 1.160 80 P CA 0.655 63.798 63.100 0.072 0.000 0.777 80 P CB 0.033 31.780 31.700 0.079 0.000 0.814 81 D N -1.626 118.796 120.400 0.037 0.000 2.340 81 D HA 0.036 4.673 4.640 -0.006 0.000 0.217 81 D C 0.098 176.406 176.300 0.014 0.000 1.081 81 D CA 0.464 54.477 54.000 0.022 0.000 0.842 81 D CB -0.074 40.735 40.800 0.015 0.000 0.934 81 D HN 0.129 nan 8.370 nan 0.000 0.511 82 T N 1.117 115.682 114.554 0.019 0.000 2.902 82 T HA 0.163 4.510 4.350 -0.006 0.000 0.301 82 T C 1.572 176.279 174.700 0.012 0.000 1.012 82 T CA 0.338 62.444 62.100 0.011 0.000 1.151 82 T CB 1.434 70.323 68.868 0.034 0.000 0.946 82 T HN 0.299 nan 8.240 nan 0.000 0.542 83 E N 2.750 122.949 120.200 -0.002 0.000 2.107 83 E HA -0.098 4.248 4.350 -0.006 0.000 0.191 83 E C 1.094 177.701 176.600 0.011 0.000 0.982 83 E CA 0.481 56.881 56.400 0.000 0.000 0.809 83 E CB -0.206 29.488 29.700 -0.011 0.000 0.756 83 E HN 0.611 nan 8.360 nan 0.000 0.459 84 N N 0.671 119.380 118.700 0.015 0.000 2.416 84 N HA 0.263 5.000 4.740 -0.006 0.000 0.265 84 N C 1.097 176.657 175.510 0.084 0.000 1.195 84 N CA 0.522 53.603 53.050 0.052 0.000 0.943 84 N CB 1.120 39.640 38.487 0.056 0.000 1.115 84 N HN 0.270 nan 8.380 nan 0.000 0.481 85 A N 4.356 127.207 122.820 0.052 0.000 1.986 85 A HA -0.166 4.151 4.320 -0.006 0.000 0.220 85 A C 2.053 179.643 177.584 0.009 0.000 1.171 85 A CA 1.968 54.021 52.037 0.027 0.000 0.640 85 A CB -0.649 18.359 19.000 0.012 0.000 0.811 85 A HN 0.761 nan 8.150 nan 0.000 0.451 86 A N -2.172 120.666 122.820 0.031 0.000 2.015 86 A HA 0.046 4.363 4.320 -0.006 0.000 0.219 86 A C 1.525 178.948 177.584 -0.267 0.000 1.163 86 A CA 1.224 53.200 52.037 -0.101 0.000 0.646 86 A CB -0.473 18.475 19.000 -0.088 0.000 0.806 86 A HN 0.598 nan 8.150 nan 0.000 0.448 87 Y N -1.133 119.104 120.300 -0.105 0.000 2.636 87 Y HA 0.313 4.860 4.550 -0.005 0.000 0.260 87 Y C 0.781 176.612 175.900 -0.113 0.000 1.177 87 Y CA -0.501 57.519 58.100 -0.134 0.000 1.209 87 Y CB 0.182 38.569 38.460 -0.121 0.000 1.166 87 Y HN 0.147 nan 8.280 nan 0.000 0.531 88 R N 1.563 122.075 120.500 0.019 0.000 2.202 88 R HA 0.333 4.669 4.340 -0.006 0.000 0.334 88 R C -0.977 175.315 176.300 -0.013 0.000 1.036 88 R CA -0.700 55.409 56.100 0.016 0.000 0.878 88 R CB 0.396 30.709 30.300 0.021 0.000 1.067 88 R HN 0.158 nan 8.270 nan 0.000 0.457 89 L N 7.418 128.655 121.223 0.023 0.000 2.349 89 L HA 0.407 4.743 4.340 -0.006 0.000 0.275 89 L C -2.238 174.699 176.870 0.111 0.000 1.115 89 L CA -1.794 53.079 54.840 0.055 0.000 0.820 89 L CB 0.987 43.123 42.059 0.129 0.000 1.135 89 L HN 0.577 nan 8.230 nan 0.000 0.445 90 P HA 0.194 nan 4.420 nan 0.000 0.272 90 P C -1.243 176.284 177.300 0.379 0.000 1.230 90 P CA -0.215 63.020 63.100 0.225 0.000 0.788 90 P CB 0.702 32.530 31.700 0.213 0.000 0.949 91 S N 2.593 118.440 115.700 0.246 0.000 2.489 91 S HA 0.303 4.770 4.470 -0.006 0.000 0.291 91 S C -1.600 172.917 174.600 -0.139 0.000 1.151 91 S CA -0.977 57.275 58.200 0.086 0.000 1.082 91 S CB 0.917 64.132 63.200 0.025 0.000 1.019 91 S HN 0.350 nan 8.310 nan 0.000 0.492 92 P HA -0.064 nan 4.420 nan 0.000 0.215 92 P C -0.268 176.803 177.300 -0.381 0.000 1.157 92 P CA 0.807 63.344 63.100 -0.938 0.000 0.874 92 P CB -0.061 31.196 31.700 -0.738 0.000 0.790 93 N N -1.390 117.180 118.700 -0.217 0.000 2.696 93 N HA -0.165 4.571 4.740 -0.006 0.000 0.256 93 N C 1.002 176.452 175.510 -0.101 0.000 1.031 93 N CA 1.454 54.437 53.050 -0.112 0.000 0.730 93 N CB -1.642 36.810 38.487 -0.059 0.000 0.894 93 N HN 0.435 nan 8.380 nan 0.000 0.544 94 G N -1.889 106.842 108.800 -0.115 0.000 2.349 94 G HA2 -0.121 3.836 3.960 -0.006 0.000 0.213 94 G HA3 -0.121 3.836 3.960 -0.006 0.000 0.213 94 G C 0.296 175.138 174.900 -0.097 0.000 1.044 94 G CA 0.339 45.388 45.100 -0.084 0.000 0.633 94 G HN 1.363 nan 8.290 nan 0.000 0.506 95 A N 0.934 123.671 122.820 -0.137 0.000 2.566 95 A HA 0.499 4.815 4.320 -0.006 0.000 0.245 95 A C 0.837 178.342 177.584 -0.131 0.000 1.056 95 A CA 1.580 53.544 52.037 -0.122 0.000 0.757 95 A CB -0.302 18.598 19.000 -0.167 0.000 0.979 95 A HN 1.625 nan 8.150 nan 0.000 0.508 96 N N 0.461 119.121 118.700 -0.067 0.000 2.232 96 N HA 0.089 4.826 4.740 -0.006 0.000 0.240 96 N C -0.889 174.604 175.510 -0.030 0.000 1.307 96 N CA -0.303 52.710 53.050 -0.061 0.000 0.859 96 N CB 0.647 39.103 38.487 -0.053 0.000 1.260 96 N HN 0.414 nan 8.380 nan 0.000 0.501 97 D N 0.878 121.276 120.400 -0.004 0.000 2.485 97 D HA 0.389 5.025 4.640 -0.006 0.000 0.221 97 D C 0.987 177.299 176.300 0.021 0.000 1.112 97 D CA -0.335 53.670 54.000 0.010 0.000 0.911 97 D CB 1.192 42.005 40.800 0.022 0.000 1.019 97 D HN 0.303 nan 8.370 nan 0.000 0.516 98 A N 4.619 127.448 122.820 0.016 0.000 1.940 98 A HA -0.207 4.110 4.320 -0.006 0.000 0.219 98 A C 2.133 179.738 177.584 0.035 0.000 1.176 98 A CA 1.311 53.388 52.037 0.066 0.000 0.631 98 A CB -0.276 18.773 19.000 0.081 0.000 0.814 98 A HN 0.592 nan 8.150 nan 0.000 0.446 99 R N -0.980 119.407 120.500 -0.188 0.000 2.091 99 R HA -0.172 4.164 4.340 -0.006 0.000 0.238 99 R C 2.115 178.289 176.300 -0.211 0.000 1.136 99 R CA 1.720 57.445 56.100 -0.625 0.000 0.959 99 R CB -0.206 29.750 30.300 -0.572 0.000 0.856 99 R HN 0.485 nan 8.270 nan 0.000 0.437 100 Q N -0.271 119.506 119.800 -0.038 0.000 2.230 100 Q HA -0.001 4.335 4.340 -0.006 0.000 0.202 100 Q C 1.957 178.001 176.000 0.073 0.000 0.963 100 Q CA 1.310 57.176 55.803 0.105 0.000 0.866 100 Q CB -0.088 28.742 28.738 0.154 0.000 0.931 100 Q HN 0.426 nan 8.270 nan 0.000 0.452 101 A N 0.421 123.275 122.820 0.056 0.000 1.873 101 A HA -0.113 4.204 4.320 -0.006 0.000 0.215 101 A C 2.424 179.961 177.584 -0.079 0.000 1.186 101 A CA 1.471 53.538 52.037 0.050 0.000 0.616 101 A CB -0.695 18.424 19.000 0.198 0.000 0.823 101 A HN 0.190 nan 8.150 nan 0.000 0.442 102 V N -0.041 119.869 119.914 -0.007 0.000 2.343 102 V HA -0.260 3.857 4.120 -0.006 0.000 0.247 102 V C 3.067 178.954 176.094 -0.346 0.000 1.051 102 V CA 1.962 64.234 62.300 -0.047 0.000 1.036 102 V CB -1.235 30.741 31.823 0.255 0.000 0.654 102 V HN 0.623 nan 8.190 nan 0.000 0.451 103 A N 0.456 123.125 122.820 -0.252 0.000 1.883 103 A HA -0.126 4.190 4.320 -0.006 0.000 0.217 103 A C 2.423 179.621 177.584 -0.642 0.000 1.186 103 A CA 2.083 53.889 52.037 -0.386 0.000 0.624 103 A CB -1.251 17.889 19.000 0.233 0.000 0.822 103 A HN 0.534 nan 8.150 nan 0.000 0.444 104 G N -0.737 107.574 108.800 -0.814 0.000 2.402 104 G HA2 0.043 4.000 3.960 -0.006 0.000 0.216 104 G HA3 0.043 4.000 3.960 -0.006 0.000 0.216 104 G C 1.746 176.187 174.900 -0.765 0.000 1.162 104 G CA 1.441 45.705 45.100 -1.394 0.000 0.777 104 G HN 0.787 nan 8.290 nan 0.000 0.539 105 A N 1.265 123.752 122.820 -0.554 0.000 1.858 105 A HA 0.269 4.586 4.320 -0.006 0.000 0.216 105 A C 2.839 180.171 177.584 -0.420 0.000 1.190 105 A CA 2.370 54.164 52.037 -0.405 0.000 0.617 105 A CB -0.921 17.897 19.000 -0.303 0.000 0.827 105 A HN 0.770 nan 8.150 nan 0.000 0.443 106 A N -0.395 122.078 122.820 -0.579 0.000 1.877 106 A HA -0.050 4.267 4.320 -0.006 0.000 0.216 106 A C 2.226 179.501 177.584 -0.515 0.000 1.186 106 A CA 1.522 53.189 52.037 -0.617 0.000 0.620 106 A CB -0.673 17.685 19.000 -1.070 0.000 0.822 106 A HN 0.463 nan 8.150 nan 0.000 0.443 107 L N -0.949 119.899 121.223 -0.626 0.000 2.017 107 L HA -0.192 4.145 4.340 -0.006 0.000 0.208 107 L C 2.746 179.507 176.870 -0.182 0.000 1.073 107 L CA 1.525 56.192 54.840 -0.287 0.000 0.745 107 L CB -0.387 41.594 42.059 -0.129 0.000 0.894 107 L HN 0.300 nan 8.230 nan 0.000 0.432 108 K N -0.281 119.966 120.400 -0.255 0.000 2.026 108 K HA -0.216 4.100 4.320 -0.006 0.000 0.208 108 K C 2.076 178.556 176.600 -0.200 0.000 1.048 108 K CA 1.684 57.847 56.287 -0.207 0.000 0.929 108 K CB -0.308 32.049 32.500 -0.238 0.000 0.713 108 K HN 0.097 nan 8.250 nan 0.000 0.439 109 M N 1.051 120.542 119.600 -0.181 0.000 2.067 109 M HA -0.109 4.367 4.480 -0.006 0.000 0.260 109 M C 1.959 178.219 176.300 -0.066 0.000 1.069 109 M CA 1.486 56.717 55.300 -0.114 0.000 1.117 109 M CB -0.515 32.038 32.600 -0.077 0.000 1.334 109 M HN 0.096 nan 8.290 nan 0.000 0.407 110 L N -1.054 120.158 121.223 -0.019 0.000 2.083 110 L HA -0.202 4.135 4.340 -0.006 0.000 0.209 110 L C 2.302 179.255 176.870 0.139 0.000 1.083 110 L CA 1.310 56.226 54.840 0.126 0.000 0.752 110 L CB -0.895 41.239 42.059 0.126 0.000 0.899 110 L HN 0.311 nan 8.230 nan 0.000 0.433 111 S N -0.708 115.003 115.700 0.019 0.000 2.368 111 S HA -0.144 4.322 4.470 -0.006 0.000 0.224 111 S C 2.207 176.754 174.600 -0.090 0.000 1.029 111 S CA 1.432 59.634 58.200 0.002 0.000 0.988 111 S CB -0.096 63.087 63.200 -0.029 0.000 0.838 111 S HN 0.342 nan 8.310 nan 0.000 0.462 112 S N 1.823 117.361 115.700 -0.271 0.000 2.368 112 S HA 0.034 4.500 4.470 -0.006 0.000 0.225 112 S C 1.811 176.197 174.600 -0.356 0.000 1.030 112 S CA 0.914 58.763 58.200 -0.585 0.000 0.999 112 S CB -0.421 61.956 63.200 -1.372 0.000 0.844 112 S HN 0.347 nan 8.310 nan 0.000 0.459 113 L N -0.771 120.358 121.223 -0.157 0.000 2.027 113 L HA -0.078 4.258 4.340 -0.006 0.000 0.206 113 L C 1.816 178.543 176.870 -0.238 0.000 1.074 113 L CA 1.421 56.203 54.840 -0.097 0.000 0.745 113 L CB -0.423 41.525 42.059 -0.185 0.000 0.898 113 L HN 0.342 nan 8.230 nan 0.000 0.433 114 Y N -1.863 118.475 120.300 0.064 0.000 2.457 114 Y HA 0.190 4.736 4.550 -0.006 0.000 0.263 114 Y C 1.046 177.054 175.900 0.179 0.000 1.164 114 Y CA -0.416 57.748 58.100 0.106 0.000 1.274 114 Y CB 0.203 38.703 38.460 0.066 0.000 1.097 114 Y HN 0.037 nan 8.280 nan 0.000 0.523 115 M N 0.404 120.120 119.600 0.193 0.000 2.368 115 M HA 0.195 4.672 4.480 -0.006 0.000 0.311 115 M C 0.226 176.476 176.300 -0.085 0.000 1.168 115 M CA -0.888 54.470 55.300 0.097 0.000 1.044 115 M CB 0.547 33.154 32.600 0.013 0.000 1.506 115 M HN -0.030 nan 8.290 nan 0.000 0.475 116 K N 1.724 121.887 120.400 -0.394 0.000 2.466 116 K HA 0.054 4.371 4.320 -0.006 0.000 0.278 116 K C -2.066 174.355 176.600 -0.300 0.000 1.048 116 K CA -0.848 55.021 56.287 -0.697 0.000 1.088 116 K CB -0.504 31.632 32.500 -0.606 0.000 0.884 116 K HN 0.254 nan 8.250 nan 0.000 0.478 117 P HA -0.006 nan 4.420 nan 0.000 0.241 117 P C 0.461 177.718 177.300 -0.072 0.000 1.760 117 P CA -0.010 63.045 63.100 -0.075 0.000 1.081 117 P CB 0.219 31.914 31.700 -0.008 0.000 1.975 118 V N 0.939 120.805 119.914 -0.080 0.000 2.490 118 V HA -0.215 3.901 4.120 -0.006 0.000 0.250 118 V C 1.986 178.062 176.094 -0.030 0.000 1.061 118 V CA 2.290 64.555 62.300 -0.059 0.000 1.064 118 V CB -1.534 30.254 31.823 -0.057 0.000 0.670 118 V HN 0.433 nan 8.190 nan 0.000 0.461 119 E N -0.321 119.869 120.200 -0.017 0.000 2.676 119 E HA 0.372 4.718 4.350 -0.006 0.000 0.318 119 E C 1.336 177.939 176.600 0.005 0.000 1.514 119 E CA 1.425 57.824 56.400 -0.001 0.000 1.667 119 E CB -1.298 28.410 29.700 0.013 0.000 1.336 119 E HN 0.931 nan 8.360 nan 0.000 0.492 120 Q N -2.379 117.420 119.800 -0.001 0.000 2.281 120 Q HA -0.360 3.976 4.340 -0.006 0.000 0.148 120 Q C 0.872 176.878 176.000 0.010 0.000 1.069 120 Q CA 2.879 58.684 55.803 0.004 0.000 1.297 120 Q CB -3.343 25.398 28.738 0.006 0.000 1.268 120 Q HN 1.329 nan 8.270 nan 0.000 0.952 121 P HA -0.073 nan 4.420 nan 0.000 0.224 121 P C 1.284 178.603 177.300 0.031 0.000 1.142 121 P CA 2.967 66.083 63.100 0.028 0.000 0.778 121 P CB -1.758 29.968 31.700 0.043 0.000 0.764 122 N N -1.205 117.506 118.700 0.019 0.000 2.223 122 N HA 0.105 4.842 4.740 -0.006 0.000 0.185 122 N C 0.074 175.604 175.510 0.034 0.000 1.016 122 N CA 1.321 54.387 53.050 0.027 0.000 0.863 122 N CB -1.917 36.570 38.487 0.000 0.000 0.983 122 N HN 0.575 nan 8.380 nan 0.000 0.429 123 P HA 0.436 nan 4.420 nan 0.000 0.276 123 P C 0.865 178.180 177.300 0.026 0.000 1.230 123 P CA 1.415 64.528 63.100 0.022 0.000 0.776 123 P CB -0.229 31.481 31.700 0.016 0.000 0.888 124 N N 0.111 118.826 118.700 0.026 0.000 3.078 124 N HA -0.322 4.415 4.740 -0.006 0.000 0.221 124 N C 0.722 176.253 175.510 0.035 0.000 0.163 124 N CA 2.969 56.036 53.050 0.029 0.000 3.866 124 N CB -2.905 35.599 38.487 0.029 0.000 1.005 124 N HN 0.739 nan 8.380 nan 0.000 0.246 125 P HA 0.305 nan 4.420 nan 0.000 0.212 125 P C 1.922 179.253 177.300 0.052 0.000 1.180 125 P CA 3.744 66.870 63.100 0.043 0.000 0.906 125 P CB -0.877 30.848 31.700 0.042 0.000 0.782 126 G N -1.404 107.437 108.800 0.068 0.000 2.880 126 G HA2 0.327 4.284 3.960 -0.006 0.000 0.209 126 G HA3 0.327 4.284 3.960 -0.006 0.000 0.209 126 G C 0.968 175.922 174.900 0.090 0.000 1.157 126 G CA 0.839 46.002 45.100 0.106 0.000 0.779 126 G HN 0.668 nan 8.290 nan 0.000 0.539 127 A N 0.043 122.896 122.820 0.054 0.000 3.051 127 A HA 0.495 4.811 4.320 -0.006 0.000 0.275 127 A C 1.175 178.763 177.584 0.006 0.000 1.900 127 A CA 1.106 53.163 52.037 0.034 0.000 1.496 127 A CB -1.329 17.683 19.000 0.020 0.000 1.013 127 A HN 0.923 nan 8.150 nan 0.000 0.611 128 N N 0.644 119.349 118.700 0.010 0.000 2.034 128 N HA 0.119 4.855 4.740 -0.006 0.000 0.286 128 N C -0.041 175.451 175.510 -0.030 0.000 1.316 128 N CA 0.138 53.170 53.050 -0.030 0.000 0.854 128 N CB -0.614 37.844 38.487 -0.048 0.000 1.582 128 N HN 0.430 nan 8.380 nan 0.000 0.719 129 I N 2.840 123.405 120.570 -0.009 0.000 2.353 129 I HA 0.457 4.624 4.170 -0.006 0.000 0.293 129 I C 0.983 177.091 176.117 -0.015 0.000 0.992 129 I CA -0.846 60.406 61.300 -0.081 0.000 1.268 129 I CB 1.859 39.719 38.000 -0.234 0.000 1.387 129 I HN 0.470 nan 8.210 nan 0.000 0.478 130 S N 3.136 118.808 115.700 -0.047 0.000 2.600 130 S HA 0.140 4.607 4.470 -0.006 0.000 0.265 130 S C 0.585 175.236 174.600 0.085 0.000 1.325 130 S CA -0.637 57.574 58.200 0.017 0.000 1.002 130 S CB 1.165 64.362 63.200 -0.004 0.000 0.921 130 S HN 0.569 nan 8.310 nan 0.000 0.554 131 D N 0.697 121.172 120.400 0.125 0.000 2.178 131 D HA -0.119 4.517 4.640 -0.006 0.000 0.202 131 D C 1.715 178.096 176.300 0.136 0.000 0.974 131 D CA 0.830 54.938 54.000 0.181 0.000 0.841 131 D CB -0.503 40.361 40.800 0.107 0.000 0.953 131 D HN 0.705 nan 8.370 nan 0.000 0.478 132 N N 0.902 119.641 118.700 0.065 0.000 2.120 132 N HA -0.163 4.573 4.740 -0.006 0.000 0.188 132 N C 1.777 177.301 175.510 0.023 0.000 1.024 132 N CA 1.267 54.341 53.050 0.040 0.000 0.852 132 N CB 0.150 38.648 38.487 0.018 0.000 1.003 132 N HN 0.036 nan 8.380 nan 0.000 0.424 133 A N 0.600 123.401 122.820 -0.031 0.000 1.873 133 A HA -0.191 4.125 4.320 -0.006 0.000 0.218 133 A C 1.935 179.469 177.584 -0.083 0.000 1.193 133 A CA 1.340 53.311 52.037 -0.111 0.000 0.629 133 A CB -1.207 17.646 19.000 -0.246 0.000 0.826 133 A HN 0.455 nan 8.150 nan 0.000 0.447 134 Y N -0.123 120.193 120.300 0.027 0.000 2.181 134 Y HA -0.095 4.452 4.550 -0.006 0.000 0.288 134 Y C 2.946 178.861 175.900 0.025 0.000 1.146 134 Y CA 0.760 58.881 58.100 0.035 0.000 1.164 134 Y CB -0.782 37.697 38.460 0.031 0.000 0.982 134 Y HN 0.337 nan 8.280 nan 0.000 0.515 135 A N -0.131 122.793 122.820 0.172 0.000 1.877 135 A HA -0.218 4.099 4.320 -0.006 0.000 0.216 135 A C 2.187 179.809 177.584 0.063 0.000 1.186 135 A CA 1.650 53.746 52.037 0.099 0.000 0.620 135 A CB -0.542 18.501 19.000 0.071 0.000 0.822 135 A HN 0.363 nan 8.150 nan 0.000 0.443 136 Q N -0.244 119.581 119.800 0.042 0.000 2.084 136 Q HA -0.102 4.234 4.340 -0.006 0.000 0.202 136 Q C 2.206 178.208 176.000 0.004 0.000 0.978 136 Q CA 1.334 57.146 55.803 0.016 0.000 0.844 136 Q CB -0.531 28.208 28.738 0.001 0.000 0.898 136 Q HN 0.726 nan 8.270 nan 0.000 0.426 137 L N -0.190 121.039 121.223 0.010 0.000 2.083 137 L HA -0.128 4.209 4.340 -0.006 0.000 0.209 137 L C 2.397 179.278 176.870 0.018 0.000 1.083 137 L CA 1.208 56.039 54.840 -0.015 0.000 0.752 137 L CB -0.873 41.203 42.059 0.028 0.000 0.899 137 L HN 0.276 nan 8.230 nan 0.000 0.433 138 G N 0.060 108.899 108.800 0.064 0.000 2.418 138 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.217 138 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.217 138 G C 1.642 176.568 174.900 0.043 0.000 1.158 138 G CA 0.545 45.683 45.100 0.064 0.000 0.771 138 G HN 0.211 nan 8.290 nan 0.000 0.545 139 L N 0.210 121.452 121.223 0.032 0.000 2.013 139 L HA -0.157 4.180 4.340 -0.006 0.000 0.212 139 L C 3.059 179.941 176.870 0.021 0.000 1.073 139 L CA 0.845 55.700 54.840 0.026 0.000 0.753 139 L CB -0.528 41.542 42.059 0.018 0.000 0.890 139 L HN 0.121 nan 8.230 nan 0.000 0.432 140 V N -0.005 119.908 119.914 -0.002 0.000 2.255 140 V HA -0.329 3.787 4.120 -0.006 0.000 0.247 140 V C 2.395 178.496 176.094 0.013 0.000 1.051 140 V CA 1.878 64.164 62.300 -0.022 0.000 1.018 140 V CB -0.472 31.299 31.823 -0.086 0.000 0.641 140 V HN 0.342 nan 8.190 nan 0.000 0.445 141 L N -0.175 121.066 121.223 0.030 0.000 2.012 141 L HA -0.212 4.125 4.340 -0.006 0.000 0.210 141 L C 2.465 179.408 176.870 0.121 0.000 1.073 141 L CA 1.770 56.664 54.840 0.089 0.000 0.748 141 L CB -0.770 41.342 42.059 0.088 0.000 0.891 141 L HN 0.359 nan 8.230 nan 0.000 0.431 142 D N -0.080 120.372 120.400 0.088 0.000 2.097 142 D HA -0.188 4.448 4.640 -0.006 0.000 0.195 142 D C 2.198 178.553 176.300 0.092 0.000 0.989 142 D CA 1.442 55.493 54.000 0.086 0.000 0.827 142 D CB -0.189 40.646 40.800 0.059 0.000 0.966 142 D HN 0.445 nan 8.370 nan 0.000 0.456 143 R N 0.544 121.091 120.500 0.079 0.000 2.189 143 R HA 0.105 4.441 4.340 -0.006 0.000 0.218 143 R C 2.022 178.394 176.300 0.122 0.000 1.074 143 R CA 0.901 57.049 56.100 0.080 0.000 0.991 143 R CB -0.377 29.958 30.300 0.059 0.000 0.883 143 R HN -0.118 nan 8.270 nan 0.000 0.457 144 S N 1.194 116.986 115.700 0.154 0.000 2.382 144 S HA -0.089 4.378 4.470 -0.006 0.000 0.228 144 S C 2.039 176.810 174.600 0.285 0.000 1.027 144 S CA 1.381 59.729 58.200 0.246 0.000 0.991 144 S CB -0.186 63.120 63.200 0.178 0.000 0.823 144 S HN 0.160 nan 8.310 nan 0.000 0.469 145 V N 2.217 122.293 119.914 0.270 0.000 2.332 145 V HA -0.183 3.934 4.120 -0.006 0.000 0.248 145 V C 2.045 178.213 176.094 0.123 0.000 1.055 145 V CA 1.611 64.066 62.300 0.259 0.000 1.038 145 V CB -0.751 31.192 31.823 0.200 0.000 0.651 145 V HN 0.463 nan 8.190 nan 0.000 0.450 146 L N -0.581 120.692 121.223 0.083 0.000 2.313 146 L HA -0.048 4.289 4.340 -0.006 0.000 0.214 146 L C 2.230 179.088 176.870 -0.020 0.000 1.119 146 L CA 1.137 55.993 54.840 0.027 0.000 0.809 146 L CB -0.485 41.593 42.059 0.031 0.000 0.933 146 L HN 0.391 nan 8.230 nan 0.000 0.449 147 E N 0.654 120.846 120.200 -0.014 0.000 2.452 147 E HA 0.164 4.511 4.350 -0.006 0.000 0.197 147 E C 0.903 177.186 176.600 -0.527 0.000 1.022 147 E CA -0.048 56.289 56.400 -0.106 0.000 0.890 147 E CB 0.275 30.036 29.700 0.103 0.000 0.918 147 E HN 0.356 nan 8.360 nan 0.000 0.496 148 A N 3.920 126.349 122.820 -0.652 0.000 2.566 148 A HA 0.053 4.369 4.320 -0.006 0.000 0.245 148 A C -2.072 175.127 177.584 -0.642 0.000 1.056 148 A CA -0.898 50.476 52.037 -1.105 0.000 0.757 148 A CB -0.343 18.455 19.000 -0.336 0.000 0.979 148 A HN -0.039 nan 8.150 nan 0.000 0.508 149 P HA 0.209 nan 4.420 nan 0.000 0.271 149 P C 0.859 178.085 177.300 -0.124 0.000 1.233 149 P CA 1.319 64.254 63.100 -0.275 0.000 0.764 149 P CB 0.754 32.352 31.700 -0.171 0.000 0.825 150 G N 2.329 111.079 108.800 -0.083 0.000 2.176 150 G HA2 -0.018 3.938 3.960 -0.006 0.000 0.253 150 G HA3 -0.018 3.938 3.960 -0.006 0.000 0.253 150 G C 0.516 175.394 174.900 -0.036 0.000 0.979 150 G CA 0.308 45.384 45.100 -0.040 0.000 0.641 150 G HN 1.012 nan 8.290 nan 0.000 0.530 151 G N -2.312 106.455 108.800 -0.055 0.000 2.846 151 G HA2 0.209 4.165 3.960 -0.006 0.000 0.660 151 G HA3 0.209 4.165 3.960 -0.006 0.000 0.660 151 G C -0.322 174.598 174.900 0.034 0.000 1.464 151 G CA 0.047 45.134 45.100 -0.022 0.000 0.891 151 G HN 1.560 nan 8.290 nan 0.000 0.552 152 V N 1.199 121.141 119.914 0.047 0.000 2.444 152 V HA 0.505 4.622 4.120 -0.006 0.000 0.294 152 V C -0.410 175.635 176.094 -0.082 0.000 1.022 152 V CA -0.214 62.128 62.300 0.070 0.000 0.850 152 V CB 1.797 33.725 31.823 0.174 0.000 0.992 152 V HN 0.854 nan 8.190 nan 0.000 0.426 153 D N 4.083 124.414 120.400 -0.115 0.000 2.499 153 D HA 0.270 4.907 4.640 -0.006 0.000 0.225 153 D C 1.246 177.276 176.300 -0.450 0.000 1.124 153 D CA -0.431 53.456 54.000 -0.188 0.000 0.938 153 D CB 0.715 41.471 40.800 -0.073 0.000 1.014 153 D HN 0.399 nan 8.370 nan 0.000 0.517 154 R N 1.429 121.502 120.500 -0.712 0.000 2.293 154 R HA -0.061 4.276 4.340 -0.006 0.000 0.219 154 R C 1.004 177.021 176.300 -0.472 0.000 1.091 154 R CA 0.916 56.324 56.100 -1.154 0.000 1.004 154 R CB 0.362 30.220 30.300 -0.737 0.000 0.865 154 R HN 0.488 nan 8.270 nan 0.000 0.469 155 E N 0.300 120.358 120.200 -0.237 0.000 2.452 155 E HA 0.000 4.347 4.350 -0.006 0.000 0.197 155 E C 0.187 176.783 176.600 -0.007 0.000 1.022 155 E CA 0.013 56.364 56.400 -0.081 0.000 0.890 155 E CB 0.511 30.173 29.700 -0.064 0.000 0.918 155 E HN 0.202 nan 8.360 nan 0.000 0.496 156 S N 0.320 116.025 115.700 0.008 0.000 2.572 156 S HA 0.252 4.719 4.470 -0.006 0.000 0.279 156 S C 1.250 175.927 174.600 0.128 0.000 1.341 156 S CA -0.048 58.192 58.200 0.067 0.000 1.043 156 S CB 1.727 64.975 63.200 0.079 0.000 0.887 156 S HN 0.144 nan 8.310 nan 0.000 0.516 157 A N 2.909 125.787 122.820 0.097 0.000 1.933 157 A HA -0.022 4.294 4.320 -0.006 0.000 0.218 157 A C 2.385 180.064 177.584 0.159 0.000 1.175 157 A CA 1.790 53.891 52.037 0.107 0.000 0.628 157 A CB -1.495 17.539 19.000 0.057 0.000 0.814 157 A HN 0.869 nan 8.150 nan 0.000 0.444 158 S N -1.073 114.716 115.700 0.148 0.000 2.370 158 S HA -0.157 4.309 4.470 -0.006 0.000 0.226 158 S C 1.665 176.402 174.600 0.229 0.000 1.033 158 S CA 1.513 59.825 58.200 0.186 0.000 1.011 158 S CB -0.540 62.735 63.200 0.124 0.000 0.852 158 S HN 0.626 nan 8.310 nan 0.000 0.457 159 F N 2.271 122.260 119.950 0.065 0.000 2.102 159 F HA -0.124 4.400 4.527 -0.005 0.000 0.298 159 F C 2.215 178.033 175.800 0.030 0.000 1.105 159 F CA 1.503 59.519 58.000 0.027 0.000 1.239 159 F CB -0.378 38.628 39.000 0.010 0.000 0.991 159 F HN 0.107 nan 8.300 nan 0.000 0.474 160 M N -0.990 118.779 119.600 0.282 0.000 2.149 160 M HA -0.200 4.277 4.480 -0.006 0.000 0.261 160 M C 2.167 178.520 176.300 0.088 0.000 1.064 160 M CA 1.731 57.133 55.300 0.170 0.000 1.102 160 M CB -0.845 31.863 32.600 0.179 0.000 1.369 160 M HN 0.332 nan 8.290 nan 0.000 0.408 161 F N 1.299 121.244 119.950 -0.007 0.000 2.102 161 F HA -0.027 4.496 4.527 -0.006 0.000 0.298 161 F C 2.238 178.004 175.800 -0.056 0.000 1.105 161 F CA 1.732 59.721 58.000 -0.017 0.000 1.239 161 F CB -1.069 37.930 39.000 -0.001 0.000 0.991 161 F HN 0.073 nan 8.300 nan 0.000 0.474 162 G N 0.002 108.610 108.800 -0.320 0.000 2.469 162 G HA2 -0.297 3.659 3.960 -0.006 0.000 0.219 162 G HA3 -0.297 3.659 3.960 -0.006 0.000 0.219 162 G C 1.567 176.208 174.900 -0.431 0.000 1.150 162 G CA 1.038 45.860 45.100 -0.463 0.000 0.763 162 G HN 0.500 nan 8.290 nan 0.000 0.561 163 E N 0.085 120.052 120.200 -0.390 0.000 2.058 163 E HA -0.152 4.194 4.350 -0.006 0.000 0.194 163 E C 2.140 178.624 176.600 -0.193 0.000 0.997 163 E CA 0.940 57.167 56.400 -0.289 0.000 0.801 163 E CB -0.155 29.421 29.700 -0.208 0.000 0.746 163 E HN 0.333 nan 8.360 nan 0.000 0.450 164 D N 0.429 120.723 120.400 -0.176 0.000 2.104 164 D HA -0.141 4.496 4.640 -0.006 0.000 0.194 164 D C 2.072 178.285 176.300 -0.145 0.000 0.994 164 D CA 0.839 54.769 54.000 -0.118 0.000 0.830 164 D CB 0.126 40.893 40.800 -0.055 0.000 0.959 164 D HN -0.020 nan 8.370 nan 0.000 0.452 165 V N 1.545 121.293 119.914 -0.277 0.000 2.255 165 V HA -0.284 3.833 4.120 -0.006 0.000 0.247 165 V C 2.723 178.852 176.094 0.059 0.000 1.051 165 V CA 2.012 64.221 62.300 -0.151 0.000 1.018 165 V CB -0.945 30.711 31.823 -0.277 0.000 0.641 165 V HN 0.248 nan 8.190 nan 0.000 0.445 166 A N -0.173 122.628 122.820 -0.031 0.000 1.908 166 A HA -0.294 4.023 4.320 -0.006 0.000 0.218 166 A C 1.995 179.633 177.584 0.091 0.000 1.181 166 A CA 2.178 54.231 52.037 0.028 0.000 0.627 166 A CB -0.740 18.194 19.000 -0.109 0.000 0.818 166 A HN 0.561 nan 8.150 nan 0.000 0.445 167 D N -0.270 120.140 120.400 0.016 0.000 2.123 167 D HA -0.123 4.513 4.640 -0.006 0.000 0.196 167 D C 2.094 178.436 176.300 0.070 0.000 0.992 167 D CA 1.539 55.567 54.000 0.047 0.000 0.833 167 D CB -0.512 40.287 40.800 -0.002 0.000 0.954 167 D HN 0.237 nan 8.370 nan 0.000 0.455 168 V N 0.516 120.431 119.914 0.001 0.000 2.261 168 V HA -0.244 3.873 4.120 -0.006 0.000 0.246 168 V C 2.239 178.244 176.094 -0.148 0.000 1.047 168 V CA 1.421 63.654 62.300 -0.112 0.000 1.015 168 V CB -0.654 31.042 31.823 -0.212 0.000 0.642 168 V HN 0.067 nan 8.190 nan 0.000 0.446 169 F N -0.845 119.083 119.950 -0.037 0.000 2.134 169 F HA -0.140 4.384 4.527 -0.006 0.000 0.299 169 F C 2.149 177.922 175.800 -0.045 0.000 1.097 169 F CA 1.931 59.892 58.000 -0.064 0.000 1.264 169 F CB -0.678 38.290 39.000 -0.054 0.000 1.001 169 F HN 0.114 nan 8.300 nan 0.000 0.479 170 F N 0.679 120.674 119.950 0.075 0.000 2.102 170 F HA -0.168 4.355 4.527 -0.006 0.000 0.298 170 F C 2.371 178.158 175.800 -0.021 0.000 1.105 170 F CA 1.383 59.394 58.000 0.017 0.000 1.239 170 F CB -0.804 38.194 39.000 -0.002 0.000 0.991 170 F HN -0.089 nan 8.300 nan 0.000 0.474 171 A N 0.022 122.850 122.820 0.014 0.000 1.933 171 A HA -0.173 4.143 4.320 -0.006 0.000 0.218 171 A C 2.096 179.568 177.584 -0.185 0.000 1.175 171 A CA 1.830 53.811 52.037 -0.093 0.000 0.628 171 A CB -1.202 17.784 19.000 -0.022 0.000 0.814 171 A HN 0.502 nan 8.150 nan 0.000 0.444 172 L N -0.933 120.167 121.223 -0.205 0.000 2.072 172 L HA 0.067 4.404 4.340 -0.006 0.000 0.205 172 L C 1.962 178.692 176.870 -0.232 0.000 1.079 172 L CA 1.720 56.397 54.840 -0.271 0.000 0.752 172 L CB -0.203 41.608 42.059 -0.413 0.000 0.906 172 L HN 0.359 nan 8.230 nan 0.000 0.436 173 L N -1.175 119.921 121.223 -0.212 0.000 2.590 173 L HA 0.128 4.464 4.340 -0.006 0.000 0.227 173 L C 0.871 177.673 176.870 -0.115 0.000 1.099 173 L CA -0.149 54.590 54.840 -0.169 0.000 0.872 173 L CB -0.368 41.513 42.059 -0.296 0.000 1.088 173 L HN 0.272 nan 8.230 nan 0.000 0.479 174 N N 1.456 119.974 118.700 -0.303 0.000 2.454 174 N HA -0.100 4.637 4.740 -0.006 0.000 0.260 174 N C -0.836 174.554 175.510 -0.200 0.000 1.218 174 N CA 0.361 53.181 53.050 -0.383 0.000 0.904 174 N CB 0.621 38.496 38.487 -1.020 0.000 1.065 174 N HN -0.016 nan 8.380 nan 0.000 0.462 175 D N 5.095 125.446 120.400 -0.082 0.000 2.434 175 D HA 0.254 4.890 4.640 -0.006 0.000 0.275 175 D C -1.355 174.938 176.300 -0.011 0.000 1.172 175 D CA -1.978 52.015 54.000 -0.011 0.000 0.916 175 D CB 1.157 42.017 40.800 0.100 0.000 1.041 175 D HN 0.431 nan 8.370 nan 0.000 0.501 176 P HA -0.161 nan 4.420 nan 0.000 0.214 176 P C 0.776 178.083 177.300 0.012 0.000 1.163 176 P CA 0.795 63.888 63.100 -0.011 0.000 0.889 176 P CB 0.387 32.081 31.700 -0.011 0.000 0.790 177 R N -0.320 120.193 120.500 0.021 0.000 2.449 177 R HA 0.186 4.522 4.340 -0.006 0.000 0.262 177 R C 2.250 178.589 176.300 0.064 0.000 1.006 177 R CA 0.306 56.429 56.100 0.039 0.000 1.104 177 R CB -0.640 29.681 30.300 0.034 0.000 1.206 177 R HN 0.240 nan 8.270 nan 0.000 0.538 178 G N 1.331 110.173 108.800 0.070 0.000 2.505 178 G HA2 -0.324 3.633 3.960 -0.006 0.000 0.220 178 G HA3 -0.324 3.633 3.960 -0.006 0.000 0.220 178 G C 1.212 176.129 174.900 0.029 0.000 1.145 178 G CA 0.968 46.151 45.100 0.140 0.000 0.761 178 G HN 0.409 nan 8.290 nan 0.000 0.571 179 A N -0.156 122.624 122.820 -0.066 0.000 2.337 179 A HA 0.561 4.877 4.320 -0.006 0.000 0.227 179 A C 1.295 178.865 177.584 -0.024 0.000 1.259 179 A CA 0.540 52.496 52.037 -0.134 0.000 0.870 179 A CB -0.198 18.716 19.000 -0.143 0.000 0.927 179 A HN 0.318 nan 8.150 nan 0.000 0.497 180 S N 0.193 115.931 115.700 0.064 0.000 2.549 180 S HA 0.138 4.604 4.470 -0.006 0.000 0.286 180 S C 1.083 175.787 174.600 0.173 0.000 1.314 180 S CA 0.453 58.739 58.200 0.142 0.000 1.062 180 S CB 0.366 63.668 63.200 0.169 0.000 0.865 180 S HN 0.677 nan 8.310 nan 0.000 0.498 181 Q N 2.177 122.094 119.800 0.194 0.000 2.164 181 Q HA 0.330 4.666 4.340 -0.006 0.000 0.226 181 Q C 0.061 176.259 176.000 0.331 0.000 0.813 181 Q CA -0.386 55.507 55.803 0.151 0.000 0.978 181 Q CB -0.009 28.831 28.738 0.171 0.000 1.149 181 Q HN 0.757 nan 8.270 nan 0.000 0.489 182 E N 0.851 121.250 120.200 0.331 0.000 2.585 182 E HA 0.101 4.448 4.350 -0.006 0.000 0.252 182 E C 0.447 177.201 176.600 0.256 0.000 0.981 182 E CA 1.343 57.890 56.400 0.245 0.000 0.943 182 E CB -0.117 29.680 29.700 0.161 0.000 0.923 182 E HN 0.549 nan 8.360 nan 0.000 0.486 183 G N 3.619 112.504 108.800 0.142 0.000 2.234 183 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.235 183 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.235 183 G C -0.274 174.636 174.900 0.018 0.000 0.997 183 G CA 0.202 45.360 45.100 0.096 0.000 0.623 183 G HN 0.639 nan 8.290 nan 0.000 0.514 184 Y N 3.148 123.408 120.300 -0.067 0.000 2.309 184 Y HA 0.689 5.236 4.550 -0.006 0.000 0.327 184 Y C 0.140 175.668 175.900 -0.620 0.000 1.172 184 Y CA -0.358 57.603 58.100 -0.232 0.000 1.280 184 Y CB 0.746 38.971 38.460 -0.391 0.000 1.234 184 Y HN 0.286 nan 8.280 nan 0.000 0.512 185 H N 4.684 123.008 119.070 -1.242 0.000 3.029 185 H HA 0.270 4.823 4.556 -0.005 0.000 0.358 185 H C -2.639 172.077 175.328 -1.020 0.000 1.129 185 H CA -1.899 53.626 56.048 -0.871 0.000 1.230 185 H CB 1.735 31.310 29.762 -0.312 0.000 1.827 185 H HN 0.532 nan 8.280 nan 0.000 0.530 186 P HA 0.106 nan 4.420 nan 0.000 0.270 186 P C -0.282 176.993 177.300 -0.042 0.000 1.223 186 P CA -0.068 62.967 63.100 -0.109 0.000 0.785 186 P CB 0.653 32.358 31.700 0.008 0.000 0.923 187 T N 2.779 117.361 114.554 0.046 0.000 3.053 187 T HA 0.343 4.690 4.350 -0.006 0.000 0.363 187 T C -2.379 172.343 174.700 0.036 0.000 1.239 187 T CA -1.366 60.754 62.100 0.033 0.000 1.071 187 T CB 0.097 68.995 68.868 0.050 0.000 1.089 187 T HN 0.249 nan 8.240 nan 0.000 0.527 188 P HA 0.440 nan 4.420 nan 0.000 0.266 188 P C 0.404 177.693 177.300 -0.019 0.000 1.193 188 P CA 0.599 63.705 63.100 0.011 0.000 0.770 188 P CB 0.522 32.228 31.700 0.010 0.000 0.836 189 G N 0.539 109.309 108.800 -0.050 0.000 2.336 189 G HA2 0.168 4.125 3.960 -0.006 0.000 0.300 189 G HA3 0.168 4.125 3.960 -0.006 0.000 0.300 189 G C -1.464 173.260 174.900 -0.293 0.000 1.375 189 G CA -1.072 43.955 45.100 -0.121 0.000 0.885 189 G HN 0.580 nan 8.290 nan 0.000 0.599 190 R N -0.223 120.025 120.500 -0.420 0.000 2.570 190 R HA 0.383 4.720 4.340 -0.006 0.000 0.277 190 R C 0.355 175.899 176.300 -1.260 0.000 1.039 190 R CA 0.582 56.129 56.100 -0.922 0.000 1.065 190 R CB -0.157 29.640 30.300 -0.839 0.000 0.964 190 R HN 1.083 nan 8.270 nan 0.000 0.428 191 Y N -0.380 118.547 120.300 -2.288 0.000 4.929 191 Y HA -0.290 4.256 4.550 -0.006 0.000 0.253 191 Y C -0.290 174.780 175.900 -1.384 0.000 0.946 191 Y CA 0.725 57.450 58.100 -2.292 0.000 1.905 191 Y CB -1.402 36.371 38.460 -1.144 0.000 1.400 191 Y HN 0.519 nan 8.280 nan 0.000 0.531 192 K N 1.107 121.063 120.400 -0.740 0.000 2.183 192 K HA 0.386 4.703 4.320 -0.006 0.000 0.274 192 K C -0.128 176.583 176.600 0.184 0.000 1.009 192 K CA -0.839 55.371 56.287 -0.128 0.000 0.888 192 K CB 0.942 33.409 32.500 -0.055 0.000 1.078 192 K HN 0.067 nan 8.250 nan 0.000 0.459 193 F N 2.401 122.445 119.950 0.156 0.000 2.518 193 F HA 0.107 4.631 4.527 -0.005 0.000 0.359 193 F C 0.236 176.173 175.800 0.228 0.000 1.118 193 F CA 0.622 58.754 58.000 0.221 0.000 1.287 193 F CB 0.576 39.665 39.000 0.148 0.000 1.132 193 F HN 0.533 nan 8.300 nan 0.000 0.587 194 D N 2.611 122.548 120.400 -0.772 0.000 2.768 194 D HA 0.176 4.813 4.640 -0.006 0.000 0.327 194 D C -1.718 174.223 176.300 -0.598 0.000 1.302 194 D CA -0.546 53.134 54.000 -0.533 0.000 0.897 194 D CB 1.388 42.115 40.800 -0.122 0.000 1.420 194 D HN 0.441 nan 8.370 nan 0.000 0.494 195 D N 1.170 121.471 120.400 -0.165 0.000 2.488 195 D HA 0.025 4.661 4.640 -0.006 0.000 0.238 195 D C 0.088 176.341 176.300 -0.077 0.000 1.138 195 D CA 0.452 54.431 54.000 -0.034 0.000 0.873 195 D CB 0.560 41.422 40.800 0.103 0.000 1.183 195 D HN 0.195 nan 8.370 nan 0.000 0.458 196 E N 2.848 123.004 120.200 -0.072 0.000 2.417 196 E HA -0.020 4.327 4.350 -0.006 0.000 0.261 196 E C -1.279 175.299 176.600 -0.036 0.000 1.000 196 E CA -1.119 55.240 56.400 -0.068 0.000 0.919 196 E CB 0.836 30.489 29.700 -0.079 0.000 0.955 196 E HN 0.277 nan 8.360 nan 0.000 0.455 197 P HA -0.168 nan 4.420 nan 0.000 0.219 197 P C 1.070 178.323 177.300 -0.078 0.000 1.146 197 P CA 1.415 64.481 63.100 -0.056 0.000 0.808 197 P CB 0.130 31.787 31.700 -0.072 0.000 0.779 198 T N -5.147 109.337 114.554 -0.116 0.000 3.067 198 T HA -0.010 4.337 4.350 -0.006 0.000 0.257 198 T C 0.550 174.977 174.700 -0.455 0.000 1.105 198 T CA 0.590 62.541 62.100 -0.249 0.000 1.104 198 T CB -0.701 68.014 68.868 -0.255 0.000 0.925 198 T HN 0.222 nan 8.240 nan 0.000 0.498 199 H N 1.172 120.239 119.070 -0.004 0.000 2.514 199 H HA 0.302 4.855 4.556 -0.006 0.000 0.226 199 H C -2.093 173.350 175.328 0.193 0.000 1.421 199 H CA -1.456 54.656 56.048 0.106 0.000 1.394 199 H CB 1.451 31.211 29.762 -0.004 0.000 1.701 199 H HN 0.104 nan 8.280 nan 0.000 0.515 200 P HA -0.067 nan 4.420 nan 0.000 0.223 200 P C 0.206 177.659 177.300 0.255 0.000 1.151 200 P CA 0.726 63.942 63.100 0.194 0.000 0.787 200 P CB 1.263 33.019 31.700 0.093 0.000 0.788 201 V N -0.916 119.146 119.914 0.246 0.000 3.204 201 V HA 0.410 4.526 4.120 -0.006 0.000 0.298 201 V C -1.635 174.382 176.094 -0.129 0.000 1.328 201 V CA -0.984 61.331 62.300 0.024 0.000 1.035 201 V CB 2.527 34.360 31.823 0.018 0.000 1.095 201 V HN -0.206 nan 8.190 nan 0.000 0.442 202 V N 3.619 123.293 119.914 -0.401 0.000 2.914 202 V HA 0.636 4.753 4.120 -0.006 0.000 0.314 202 V C -0.604 175.422 176.094 -0.114 0.000 1.084 202 V CA -0.857 61.245 62.300 -0.331 0.000 0.963 202 V CB 1.869 33.323 31.823 -0.614 0.000 1.025 202 V HN 0.726 nan 8.190 nan 0.000 0.432 203 L N 4.741 125.937 121.223 -0.045 0.000 2.272 203 L HA 0.585 4.921 4.340 -0.006 0.000 0.284 203 L C -0.278 176.587 176.870 -0.009 0.000 1.045 203 L CA -0.258 54.577 54.840 -0.009 0.000 0.842 203 L CB 0.876 42.937 42.059 0.005 0.000 1.224 203 L HN 0.692 nan 8.230 nan 0.000 0.430 204 I N 1.626 122.189 120.570 -0.012 0.000 2.460 204 I HA 0.609 4.776 4.170 -0.006 0.000 0.298 204 I C -2.344 173.748 176.117 -0.042 0.000 0.989 204 I CA -2.569 58.710 61.300 -0.035 0.000 1.173 204 I CB 1.732 39.683 38.000 -0.081 0.000 1.338 204 I HN 0.257 nan 8.210 nan 0.000 0.456 205 P HA 0.006 nan 4.420 nan 0.000 0.268 205 P C 0.917 178.189 177.300 -0.047 0.000 1.205 205 P CA -0.186 62.895 63.100 -0.032 0.000 0.771 205 P CB 1.600 33.286 31.700 -0.023 0.000 0.858 206 V N 1.062 120.956 119.914 -0.035 0.000 2.490 206 V HA -0.150 3.967 4.120 -0.006 0.000 0.250 206 V C 1.061 177.134 176.094 -0.036 0.000 1.061 206 V CA 2.015 64.293 62.300 -0.037 0.000 1.064 206 V CB -1.065 30.746 31.823 -0.020 0.000 0.670 206 V HN 0.603 nan 8.190 nan 0.000 0.461 207 D N -0.423 119.961 120.400 -0.026 0.000 2.481 207 D HA 0.271 4.908 4.640 -0.006 0.000 0.246 207 D C -1.571 174.718 176.300 -0.018 0.000 1.109 207 D CA -2.344 51.645 54.000 -0.018 0.000 0.845 207 D CB 2.164 42.959 40.800 -0.008 0.000 1.160 207 D HN -0.011 nan 8.370 nan 0.000 0.534 208 P HA -0.129 nan 4.420 nan 0.000 0.219 208 P C 0.498 177.795 177.300 -0.005 0.000 1.146 208 P CA 0.736 63.825 63.100 -0.017 0.000 0.808 208 P CB 0.447 32.136 31.700 -0.018 0.000 0.779 209 N N -0.379 118.323 118.700 0.003 0.000 2.467 209 N HA -0.046 4.690 4.740 -0.006 0.000 0.184 209 N C 0.428 175.941 175.510 0.004 0.000 1.106 209 N CA 0.578 53.633 53.050 0.009 0.000 0.892 209 N CB -0.326 38.172 38.487 0.017 0.000 0.969 209 N HN 0.157 nan 8.380 nan 0.000 0.454 210 N N 0.796 119.495 118.700 -0.001 0.000 2.790 210 N HA 0.179 4.916 4.740 -0.006 0.000 0.256 210 N C -2.062 173.446 175.510 -0.005 0.000 1.409 210 N CA -1.801 51.248 53.050 -0.002 0.000 0.799 210 N CB 1.195 39.681 38.487 -0.002 0.000 1.170 210 N HN -0.090 nan 8.380 nan 0.000 0.507 211 P HA 0.001 nan 4.420 nan 0.000 0.223 211 P C 0.030 177.329 177.300 -0.002 0.000 1.151 211 P CA 0.891 63.989 63.100 -0.004 0.000 0.787 211 P CB 0.518 32.218 31.700 -0.001 0.000 0.788 212 N N -0.329 118.370 118.700 -0.002 0.000 2.412 212 N HA 0.086 4.823 4.740 -0.006 0.000 0.184 212 N C 1.316 176.825 175.510 -0.001 0.000 1.101 212 N CA 0.342 53.392 53.050 -0.001 0.000 0.881 212 N CB -0.246 38.239 38.487 -0.002 0.000 0.969 212 N HN 0.143 nan 8.380 nan 0.000 0.459 213 G N 1.060 109.858 108.800 -0.002 0.000 2.508 213 G HA2 0.255 4.211 3.960 -0.006 0.000 0.278 213 G HA3 0.255 4.211 3.960 -0.006 0.000 0.278 213 G C -2.281 172.618 174.900 -0.002 0.000 1.389 213 G CA -0.902 44.197 45.100 -0.002 0.000 1.050 213 G HN -0.029 nan 8.290 nan 0.000 0.522 214 P HA 0.165 nan 4.420 nan 0.000 0.265 214 P C -0.620 176.677 177.300 -0.005 0.000 1.193 214 P CA 0.225 63.324 63.100 -0.002 0.000 0.765 214 P CB 1.029 32.728 31.700 -0.001 0.000 0.823 215 K N 3.059 123.457 120.400 -0.002 0.000 2.267 215 K HA 0.723 5.040 4.320 -0.006 0.000 0.236 215 K C 0.474 177.074 176.600 -0.001 0.000 1.030 215 K CA -0.768 55.516 56.287 -0.005 0.000 0.930 215 K CB 0.960 33.460 32.500 -0.000 0.000 1.182 215 K HN 0.656 nan 8.250 nan 0.000 0.474 216 M N -0.761 118.839 119.600 0.001 0.000 2.465 216 M HA 0.414 4.891 4.480 -0.006 0.000 0.284 216 M C -2.893 173.430 176.300 0.039 0.000 1.212 216 M CA -1.962 53.347 55.300 0.016 0.000 0.910 216 M CB 2.741 35.345 32.600 0.007 0.000 1.725 216 M HN 0.086 nan 8.290 nan 0.000 0.477 217 P HA 0.269 nan 4.420 nan 0.000 0.271 217 P C -1.648 175.744 177.300 0.154 0.000 1.216 217 P CA 0.342 63.481 63.100 0.065 0.000 0.771 217 P CB 0.541 32.272 31.700 0.052 0.000 0.864 218 F N 3.528 123.407 119.950 -0.118 0.000 2.591 218 F HA 0.477 5.000 4.527 -0.006 0.000 0.309 218 F C -0.691 174.976 175.800 -0.221 0.000 1.098 218 F CA -1.126 56.794 58.000 -0.132 0.000 0.937 218 F CB 2.288 41.198 39.000 -0.149 0.000 1.250 218 F HN 0.168 nan 8.300 nan 0.000 0.447 219 R N 4.672 124.657 120.500 -0.858 0.000 2.388 219 R HA 0.400 4.737 4.340 -0.006 0.000 0.314 219 R C -0.994 174.625 176.300 -1.133 0.000 0.959 219 R CA -0.743 54.945 56.100 -0.687 0.000 0.851 219 R CB 1.906 32.066 30.300 -0.235 0.000 1.168 219 R HN 0.648 nan 8.270 nan 0.000 0.472 220 Q N 2.372 121.760 119.800 -0.688 0.000 2.222 220 Q HA 0.354 4.691 4.340 -0.006 0.000 0.252 220 Q C -1.076 174.662 176.000 -0.436 0.000 0.926 220 Q CA -0.529 55.012 55.803 -0.435 0.000 0.899 220 Q CB 1.731 30.601 28.738 0.220 0.000 1.250 220 Q HN 0.432 nan 8.270 nan 0.000 0.441 221 Y N -0.242 120.261 120.300 0.338 0.000 2.331 221 Y HA 0.161 4.707 4.550 -0.006 0.000 0.326 221 Y C -0.709 175.403 175.900 0.353 0.000 1.020 221 Y CA -0.970 57.395 58.100 0.442 0.000 1.136 221 Y CB 1.087 39.726 38.460 0.299 0.000 1.157 221 Y HN 0.662 nan 8.280 nan 0.000 0.444 222 H N 3.306 122.762 119.070 0.644 0.000 3.015 222 H HA 0.505 5.057 4.556 -0.006 0.000 0.268 222 H C 0.510 176.133 175.328 0.491 0.000 1.113 222 H CA 0.363 56.742 56.048 0.551 0.000 1.479 222 H CB 0.212 30.396 29.762 0.703 0.000 1.493 222 H HN 0.877 nan 8.280 nan 0.000 0.486 223 A N 5.902 128.532 122.820 -0.317 0.000 2.362 223 A HA -0.154 4.162 4.320 -0.006 0.000 0.290 223 A C -1.399 175.884 177.584 -0.501 0.000 1.441 223 A CA 0.372 52.201 52.037 -0.347 0.000 0.743 223 A CB -1.224 17.494 19.000 -0.470 0.000 1.125 223 A HN 0.763 nan 8.150 nan 0.000 0.378 224 P HA -0.049 nan 4.420 nan 0.000 0.223 224 P C 0.825 177.348 177.300 -1.295 0.000 1.151 224 P CA 1.186 62.879 63.100 -2.345 0.000 0.787 224 P CB -0.109 29.953 31.700 -2.731 0.000 0.788 225 F N -3.280 116.461 119.950 -0.349 0.000 2.720 225 F HA 0.182 4.705 4.527 -0.006 0.000 0.301 225 F C 2.412 178.188 175.800 -0.040 0.000 1.103 225 F CA -0.809 57.104 58.000 -0.145 0.000 1.291 225 F CB -1.368 37.572 39.000 -0.100 0.000 1.086 225 F HN -0.218 nan 8.300 nan 0.000 0.592 226 Y N 1.840 122.135 120.300 -0.009 0.000 2.040 226 Y HA -0.259 4.288 4.550 -0.005 0.000 0.275 226 Y C 2.531 178.430 175.900 -0.002 0.000 1.171 226 Y CA 1.922 60.013 58.100 -0.015 0.000 1.123 226 Y CB -0.889 37.523 38.460 -0.080 0.000 0.963 226 Y HN 0.078 nan 8.280 nan 0.000 0.493 227 G N -0.048 108.760 108.800 0.013 0.000 2.450 227 G HA2 -0.329 3.628 3.960 -0.006 0.000 0.220 227 G HA3 -0.329 3.628 3.960 -0.006 0.000 0.220 227 G C 1.544 176.331 174.900 -0.189 0.000 1.130 227 G CA 1.294 46.313 45.100 -0.136 0.000 0.760 227 G HN 0.604 nan 8.290 nan 0.000 0.557 228 K N -0.097 120.264 120.400 -0.065 0.000 2.361 228 K HA 0.086 4.403 4.320 -0.006 0.000 0.196 228 K C 1.962 178.526 176.600 -0.061 0.000 1.039 228 K CA 1.477 57.737 56.287 -0.044 0.000 1.001 228 K CB -0.013 32.509 32.500 0.036 0.000 0.795 228 K HN 0.316 nan 8.250 nan 0.000 0.495 229 T N -2.943 111.563 114.554 -0.080 0.000 2.969 229 T HA 0.051 4.397 4.350 -0.006 0.000 0.250 229 T C 0.932 175.560 174.700 -0.120 0.000 1.021 229 T CA -0.110 61.947 62.100 -0.072 0.000 1.003 229 T CB 0.158 69.010 68.868 -0.027 0.000 1.040 229 T HN 0.052 nan 8.240 nan 0.000 0.492 230 T N 2.155 116.563 114.554 -0.243 0.000 2.898 230 T HA 0.268 4.614 4.350 -0.006 0.000 0.301 230 T C -0.234 174.360 174.700 -0.177 0.000 1.049 230 T CA -0.365 61.571 62.100 -0.274 0.000 1.095 230 T CB 0.342 68.816 68.868 -0.657 0.000 0.976 230 T HN 0.241 nan 8.240 nan 0.000 0.539 231 K N 3.451 123.812 120.400 -0.065 0.000 2.339 231 K HA 0.247 4.563 4.320 -0.006 0.000 0.286 231 K C 0.160 176.831 176.600 0.118 0.000 1.050 231 K CA -0.459 55.844 56.287 0.027 0.000 0.956 231 K CB 0.646 33.178 32.500 0.053 0.000 0.990 231 K HN 0.397 nan 8.250 nan 0.000 0.475 232 R N 1.601 122.172 120.500 0.119 0.000 2.707 232 R HA 0.107 4.443 4.340 -0.006 0.000 0.270 232 R C 0.733 177.310 176.300 0.462 0.000 1.083 232 R CA 0.054 56.285 56.100 0.219 0.000 1.182 232 R CB 0.085 30.497 30.300 0.186 0.000 1.084 232 R HN 0.492 nan 8.270 nan 0.000 0.528 233 F N -0.280 119.758 119.950 0.148 0.000 2.202 233 F HA 0.260 4.784 4.527 -0.005 0.000 0.279 233 F C 1.693 177.714 175.800 0.369 0.000 1.077 233 F CA 1.298 59.435 58.000 0.228 0.000 1.193 233 F CB -0.449 38.624 39.000 0.121 0.000 1.090 233 F HN 0.585 nan 8.300 nan 0.000 0.516 234 A N -0.852 122.273 122.820 0.508 0.000 2.551 234 A HA 0.254 4.571 4.320 -0.006 0.000 0.252 234 A C 0.375 178.134 177.584 0.291 0.000 1.199 234 A CA 0.153 52.439 52.037 0.416 0.000 0.972 234 A CB -1.104 18.147 19.000 0.417 0.000 1.153 234 A HN 0.219 nan 8.150 nan 0.000 0.559 235 T N -0.954 113.783 114.554 0.306 0.000 2.919 235 T HA 0.303 4.649 4.350 -0.006 0.000 0.302 235 T C 0.240 175.079 174.700 0.233 0.000 1.031 235 T CA -0.169 62.108 62.100 0.294 0.000 1.127 235 T CB 0.994 70.120 68.868 0.430 0.000 0.952 235 T HN 0.170 nan 8.240 nan 0.000 0.540 236 Q N 1.041 120.948 119.800 0.179 0.000 2.188 236 Q HA 0.278 4.615 4.340 -0.006 0.000 0.212 236 Q C 0.277 176.314 176.000 0.062 0.000 0.846 236 Q CA -0.207 55.660 55.803 0.107 0.000 0.989 236 Q CB 0.111 28.895 28.738 0.077 0.000 1.114 236 Q HN 0.980 nan 8.270 nan 0.000 0.488 237 S N -1.391 114.339 115.700 0.049 0.000 2.656 237 S HA 0.365 4.832 4.470 -0.006 0.000 0.265 237 S C -1.102 173.392 174.600 -0.177 0.000 1.110 237 S CA -0.987 57.172 58.200 -0.069 0.000 0.821 237 S CB 1.567 64.667 63.200 -0.168 0.000 1.099 237 S HN -0.082 nan 8.310 nan 0.000 0.471 238 E N 1.421 121.517 120.200 -0.173 0.000 2.301 238 E HA 0.423 4.770 4.350 -0.006 0.000 0.275 238 E C -0.606 175.528 176.600 -0.776 0.000 1.030 238 E CA -0.254 55.997 56.400 -0.249 0.000 0.852 238 E CB 0.528 30.177 29.700 -0.085 0.000 1.060 238 E HN 0.627 nan 8.360 nan 0.000 0.401 239 H N 2.029 120.529 119.070 -0.950 0.000 2.524 239 H HA 0.438 4.991 4.556 -0.006 0.000 0.353 239 H C -0.563 174.328 175.328 -0.729 0.000 1.136 239 H CA -0.423 55.194 56.048 -0.718 0.000 1.193 239 H CB 0.972 30.234 29.762 -0.833 0.000 1.558 239 H HN 0.292 nan 8.280 nan 0.000 0.515 240 F N 1.106 121.139 119.950 0.137 0.000 2.588 240 F HA 0.446 4.969 4.527 -0.006 0.000 0.314 240 F C -0.243 175.646 175.800 0.149 0.000 1.069 240 F CA -0.804 57.252 58.000 0.093 0.000 0.931 240 F CB 1.813 40.738 39.000 -0.125 0.000 1.260 240 F HN 0.137 nan 8.300 nan 0.000 0.465 241 L N 1.443 122.863 121.223 0.328 0.000 2.319 241 L HA 0.806 5.142 4.340 -0.006 0.000 0.267 241 L C 0.057 177.072 176.870 0.242 0.000 1.011 241 L CA -1.292 53.714 54.840 0.277 0.000 0.818 241 L CB 1.827 43.995 42.059 0.182 0.000 1.316 241 L HN 0.805 nan 8.230 nan 0.000 0.432 242 A N 0.522 123.473 122.820 0.218 0.000 2.448 242 A HA 0.142 4.459 4.320 -0.006 0.000 0.239 242 A C -0.447 177.088 177.584 -0.083 0.000 1.080 242 A CA -0.373 51.727 52.037 0.105 0.000 0.779 242 A CB -0.025 19.034 19.000 0.097 0.000 1.026 242 A HN 0.687 nan 8.150 nan 0.000 0.499 243 D N 2.020 122.314 120.400 -0.177 0.000 2.424 243 D HA 0.279 4.915 4.640 -0.006 0.000 0.244 243 D C -2.079 173.762 176.300 -0.766 0.000 1.134 243 D CA -0.520 53.222 54.000 -0.430 0.000 0.881 243 D CB 0.461 41.135 40.800 -0.210 0.000 1.191 243 D HN 0.322 nan 8.370 nan 0.000 0.445 244 P HA 0.182 nan 4.420 nan 0.000 0.274 244 P C -2.672 173.907 177.300 -1.201 0.000 1.237 244 P CA -1.478 60.627 63.100 -1.658 0.000 0.793 244 P CB -0.160 30.108 31.700 -2.386 0.000 0.977 245 P HA 0.050 nan 4.420 nan 0.000 0.261 245 P C 1.033 177.882 177.300 -0.752 0.000 1.183 245 P CA 1.587 64.183 63.100 -0.841 0.000 0.761 245 P CB -0.329 30.869 31.700 -0.835 0.000 0.785 246 G N 2.251 110.646 108.800 -0.675 0.000 2.238 246 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.217 246 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.217 246 G C -0.218 174.127 174.900 -0.925 0.000 0.996 246 G CA -0.481 44.014 45.100 -1.008 0.000 0.632 246 G HN 0.453 nan 8.290 nan 0.000 0.503 247 L N 0.238 121.088 121.223 -0.622 0.000 2.333 247 L HA 0.704 5.040 4.340 -0.006 0.000 0.269 247 L C 1.630 178.352 176.870 -0.246 0.000 1.010 247 L CA -1.030 53.584 54.840 -0.377 0.000 0.818 247 L CB 1.608 43.520 42.059 -0.246 0.000 1.306 247 L HN 0.380 nan 8.230 nan 0.000 0.430 248 R N 0.335 120.753 120.500 -0.137 0.000 3.707 248 R HA -0.324 4.012 4.340 -0.006 0.000 0.504 248 R C 1.585 177.824 176.300 -0.101 0.000 0.241 248 R CA 1.857 57.907 56.100 -0.083 0.000 1.576 248 R CB -1.574 28.712 30.300 -0.024 0.000 0.924 248 R HN 0.865 nan 8.270 nan 0.000 0.597 249 S N 0.763 116.413 115.700 -0.083 0.000 2.469 249 S HA -0.060 4.406 4.470 -0.006 0.000 0.238 249 S C 1.047 175.580 174.600 -0.111 0.000 0.998 249 S CA 1.524 59.677 58.200 -0.078 0.000 0.957 249 S CB -0.115 63.056 63.200 -0.048 0.000 0.764 249 S HN 0.437 nan 8.310 nan 0.000 0.514 250 N N 0.991 119.587 118.700 -0.172 0.000 2.273 250 N HA 0.418 5.155 4.740 -0.006 0.000 0.231 250 N C 1.099 176.453 175.510 -0.259 0.000 1.134 250 N CA 0.616 53.535 53.050 -0.217 0.000 0.856 250 N CB 0.580 38.895 38.487 -0.287 0.000 1.068 250 N HN 0.534 nan 8.380 nan 0.000 0.510 251 A N 0.939 123.623 122.820 -0.227 0.000 2.125 251 A HA -0.139 4.178 4.320 -0.006 0.000 0.219 251 A C 1.576 179.051 177.584 -0.181 0.000 1.156 251 A CA 1.143 53.034 52.037 -0.244 0.000 0.671 251 A CB -0.121 18.772 19.000 -0.178 0.000 0.794 251 A HN 0.321 nan 8.150 nan 0.000 0.459 252 D N -0.576 119.741 120.400 -0.138 0.000 2.339 252 D HA -0.037 4.600 4.640 -0.006 0.000 0.217 252 D C -0.176 176.071 176.300 -0.088 0.000 1.050 252 D CA 0.082 54.026 54.000 -0.094 0.000 0.856 252 D CB -0.169 40.589 40.800 -0.069 0.000 0.922 252 D HN 0.248 nan 8.370 nan 0.000 0.518 253 E N 1.811 121.936 120.200 -0.126 0.000 2.515 253 E HA 0.023 4.370 4.350 -0.006 0.000 0.315 253 E C 1.265 177.833 176.600 -0.054 0.000 1.523 253 E CA 0.035 56.374 56.400 -0.102 0.000 1.704 253 E CB 0.221 29.824 29.700 -0.160 0.000 1.395 253 E HN 0.427 nan 8.360 nan 0.000 0.490 254 T N -2.505 112.038 114.554 -0.018 0.000 2.857 254 T HA -0.082 4.265 4.350 -0.006 0.000 0.266 254 T C 1.970 176.724 174.700 0.089 0.000 1.048 254 T CA 0.839 62.967 62.100 0.047 0.000 1.139 254 T CB 0.090 68.973 68.868 0.026 0.000 0.874 254 T HN 0.204 nan 8.240 nan 0.000 0.455 255 A N 2.043 124.894 122.820 0.052 0.000 1.908 255 A HA -0.123 4.194 4.320 -0.006 0.000 0.218 255 A C 2.322 179.960 177.584 0.090 0.000 1.181 255 A CA 2.123 54.196 52.037 0.060 0.000 0.627 255 A CB -0.910 18.107 19.000 0.028 0.000 0.818 255 A HN 0.601 nan 8.150 nan 0.000 0.445 256 E N -1.059 119.194 120.200 0.089 0.000 2.031 256 E HA -0.227 4.120 4.350 -0.006 0.000 0.193 256 E C 1.833 178.538 176.600 0.174 0.000 0.994 256 E CA 1.811 58.289 56.400 0.131 0.000 0.800 256 E CB -0.650 29.090 29.700 0.066 0.000 0.752 256 E HN 0.621 nan 8.360 nan 0.000 0.447 257 Y N 1.309 121.629 120.300 0.034 0.000 2.128 257 Y HA -0.232 4.314 4.550 -0.006 0.000 0.284 257 Y C 1.799 177.786 175.900 0.145 0.000 1.154 257 Y CA 2.431 60.581 58.100 0.084 0.000 1.149 257 Y CB -0.413 38.059 38.460 0.020 0.000 0.976 257 Y HN 0.121 nan 8.280 nan 0.000 0.505 258 D N -0.183 120.297 120.400 0.134 0.000 2.123 258 D HA -0.191 4.445 4.640 -0.006 0.000 0.196 258 D C 1.785 178.134 176.300 0.082 0.000 0.992 258 D CA 1.830 55.876 54.000 0.076 0.000 0.833 258 D CB -0.557 40.299 40.800 0.093 0.000 0.954 258 D HN 0.459 nan 8.370 nan 0.000 0.455 259 D N -0.253 120.210 120.400 0.105 0.000 2.178 259 D HA -0.021 4.616 4.640 -0.006 0.000 0.202 259 D C 1.895 178.264 176.300 0.115 0.000 0.974 259 D CA 1.156 55.226 54.000 0.117 0.000 0.841 259 D CB -0.005 40.882 40.800 0.145 0.000 0.953 259 D HN 0.103 nan 8.370 nan 0.000 0.478 260 A N -0.270 122.624 122.820 0.124 0.000 1.933 260 A HA -0.108 4.209 4.320 -0.006 0.000 0.218 260 A C 2.422 180.107 177.584 0.169 0.000 1.175 260 A CA 1.340 53.481 52.037 0.173 0.000 0.628 260 A CB -0.733 18.435 19.000 0.279 0.000 0.814 260 A HN 0.195 nan 8.150 nan 0.000 0.444 261 V N -0.164 119.792 119.914 0.071 0.000 2.343 261 V HA -0.261 3.855 4.120 -0.006 0.000 0.247 261 V C 2.623 178.682 176.094 -0.058 0.000 1.051 261 V CA 2.347 64.680 62.300 0.057 0.000 1.036 261 V CB -0.799 31.017 31.823 -0.012 0.000 0.654 261 V HN 0.654 nan 8.190 nan 0.000 0.451 262 R N -0.145 120.352 120.500 -0.006 0.000 2.080 262 R HA -0.145 4.191 4.340 -0.006 0.000 0.236 262 R C 2.202 178.485 176.300 -0.030 0.000 1.137 262 R CA 1.846 57.933 56.100 -0.021 0.000 0.943 262 R CB -0.457 29.862 30.300 0.030 0.000 0.846 262 R HN 0.367 nan 8.270 nan 0.000 0.431 263 V N 0.928 120.850 119.914 0.012 0.000 2.407 263 V HA -0.221 3.896 4.120 -0.006 0.000 0.248 263 V C 2.392 178.488 176.094 0.004 0.000 1.055 263 V CA 1.810 64.125 62.300 0.024 0.000 1.049 263 V CB -0.706 31.141 31.823 0.041 0.000 0.662 263 V HN 0.566 nan 8.190 nan 0.000 0.455 264 A N 0.229 123.011 122.820 -0.062 0.000 1.865 264 A HA -0.214 4.102 4.320 -0.006 0.000 0.217 264 A C 2.177 179.664 177.584 -0.163 0.000 1.191 264 A CA 2.170 54.115 52.037 -0.153 0.000 0.623 264 A CB -0.558 18.217 19.000 -0.375 0.000 0.826 264 A HN 0.501 nan 8.150 nan 0.000 0.444 265 I N -0.357 119.974 120.570 -0.398 0.000 2.142 265 I HA -0.287 3.880 4.170 -0.006 0.000 0.240 265 I C 2.992 179.159 176.117 0.082 0.000 1.078 265 I CA 1.207 62.261 61.300 -0.410 0.000 1.343 265 I CB -0.407 37.277 38.000 -0.527 0.000 1.046 265 I HN 0.364 nan 8.210 nan 0.000 0.405 266 A N 0.442 123.286 122.820 0.040 0.000 1.898 266 A HA -0.161 4.156 4.320 -0.006 0.000 0.216 266 A C 2.242 179.919 177.584 0.156 0.000 1.181 266 A CA 1.513 53.609 52.037 0.098 0.000 0.620 266 A CB -0.286 18.753 19.000 0.065 0.000 0.819 266 A HN 0.313 nan 8.150 nan 0.000 0.442 267 M N -1.440 118.270 119.600 0.183 0.000 2.486 267 M HA 0.126 4.603 4.480 -0.006 0.000 0.264 267 M C 1.755 178.224 176.300 0.282 0.000 1.125 267 M CA 1.155 56.612 55.300 0.261 0.000 1.144 267 M CB -0.912 31.890 32.600 0.337 0.000 1.353 267 M HN 0.430 nan 8.290 nan 0.000 0.466 268 G N -0.155 108.815 108.800 0.284 0.000 3.651 268 G HA2 0.432 4.388 3.960 -0.006 0.000 0.279 268 G HA3 0.432 4.388 3.960 -0.006 0.000 0.279 268 G C 0.588 175.588 174.900 0.167 0.000 1.024 268 G CA -0.090 45.151 45.100 0.235 0.000 0.813 268 G HN 0.480 nan 8.290 nan 0.000 0.518 269 G N 0.052 109.017 108.800 0.276 0.000 2.599 269 G HA2 0.540 4.497 3.960 -0.006 0.000 0.264 269 G HA3 0.540 4.497 3.960 -0.006 0.000 0.264 269 G C 0.557 175.375 174.900 -0.137 0.000 1.200 269 G CA 0.194 45.298 45.100 0.008 0.000 0.896 269 G HN 0.563 nan 8.290 nan 0.000 0.536 270 A N -0.339 122.322 122.820 -0.265 0.000 2.520 270 A HA 0.172 4.488 4.320 -0.006 0.000 0.235 270 A C 1.568 179.104 177.584 -0.079 0.000 1.065 270 A CA 0.655 52.586 52.037 -0.178 0.000 0.764 270 A CB 0.194 19.078 19.000 -0.192 0.000 1.002 270 A HN 0.892 nan 8.150 nan 0.000 0.502 271 Q N 1.472 121.233 119.800 -0.064 0.000 2.096 271 Q HA -0.251 4.086 4.340 -0.006 0.000 0.208 271 Q C 1.772 177.761 176.000 -0.019 0.000 0.993 271 Q CA 2.354 58.136 55.803 -0.035 0.000 0.862 271 Q CB -0.253 28.462 28.738 -0.037 0.000 0.915 271 Q HN 0.925 nan 8.270 nan 0.000 0.416 272 A N 0.066 122.871 122.820 -0.025 0.000 2.238 272 A HA 0.202 4.518 4.320 -0.006 0.000 0.208 272 A C 0.591 178.174 177.584 -0.000 0.000 1.177 272 A CA -0.185 51.844 52.037 -0.013 0.000 0.804 272 A CB -0.112 18.877 19.000 -0.019 0.000 0.823 272 A HN 0.323 nan 8.150 nan 0.000 0.482 273 L N 0.509 121.737 121.223 0.008 0.000 2.426 273 L HA 0.089 4.426 4.340 -0.006 0.000 0.271 273 L C 0.978 177.879 176.870 0.051 0.000 1.169 273 L CA -0.706 54.157 54.840 0.038 0.000 0.836 273 L CB 0.264 42.365 42.059 0.071 0.000 1.112 273 L HN 0.274 nan 8.230 nan 0.000 0.465 274 N N 0.859 119.589 118.700 0.050 0.000 2.364 274 N HA -0.130 4.606 4.740 -0.006 0.000 0.183 274 N C 1.651 177.196 175.510 0.058 0.000 1.022 274 N CA 1.424 54.500 53.050 0.044 0.000 0.883 274 N CB 0.079 38.586 38.487 0.034 0.000 0.965 274 N HN 0.708 nan 8.380 nan 0.000 0.438 275 S N -0.877 114.874 115.700 0.086 0.000 2.527 275 S HA 0.033 4.500 4.470 -0.006 0.000 0.222 275 S C 0.872 175.539 174.600 0.112 0.000 0.985 275 S CA 0.027 58.284 58.200 0.094 0.000 0.921 275 S CB -0.232 63.038 63.200 0.117 0.000 0.772 275 S HN 0.000 nan 8.310 nan 0.000 0.529 276 T N 3.525 118.149 114.554 0.117 0.000 2.779 276 T HA 0.289 4.636 4.350 -0.006 0.000 0.296 276 T C 0.610 175.357 174.700 0.078 0.000 0.938 276 T CA -0.413 61.756 62.100 0.115 0.000 1.119 276 T CB 0.880 69.804 68.868 0.093 0.000 0.891 276 T HN 0.127 nan 8.240 nan 0.000 0.526 277 K N 1.853 122.303 120.400 0.084 0.000 2.374 277 K HA 0.127 4.443 4.320 -0.006 0.000 0.202 277 K C 0.893 177.530 176.600 0.061 0.000 1.040 277 K CA -0.237 56.091 56.287 0.067 0.000 1.085 277 K CB 0.398 32.940 32.500 0.070 0.000 0.873 277 K HN 0.436 nan 8.250 nan 0.000 0.539 278 R N 2.641 123.176 120.500 0.059 0.000 2.585 278 R HA 0.008 4.344 4.340 -0.006 0.000 0.275 278 R C 0.171 176.451 176.300 -0.033 0.000 1.018 278 R CA 0.313 56.416 56.100 0.004 0.000 1.072 278 R CB 0.475 30.771 30.300 -0.006 0.000 0.953 278 R HN 0.113 nan 8.270 nan 0.000 0.419 279 S N 4.118 119.779 115.700 -0.065 0.000 2.632 279 S HA 0.249 4.716 4.470 -0.006 0.000 0.267 279 S C -1.862 172.713 174.600 -0.043 0.000 1.276 279 S CA -1.312 56.874 58.200 -0.023 0.000 0.998 279 S CB 1.584 64.799 63.200 0.026 0.000 0.953 279 S HN 0.511 nan 8.310 nan 0.000 0.547 280 P HA -0.081 nan 4.420 nan 0.000 0.216 280 P C 1.245 178.574 177.300 0.049 0.000 1.150 280 P CA 1.019 64.136 63.100 0.028 0.000 0.837 280 P CB -0.079 31.660 31.700 0.065 0.000 0.786 281 W N 0.715 121.958 121.300 -0.095 0.000 2.381 281 W HA -0.167 4.489 4.660 -0.006 0.000 0.301 281 W C 1.726 178.147 176.519 -0.163 0.000 1.205 281 W CA 1.280 58.566 57.345 -0.097 0.000 1.285 281 W CB -0.323 29.091 29.460 -0.075 0.000 1.133 281 W HN 0.022 nan 8.180 nan 0.000 0.521 282 Q N -0.395 119.190 119.800 -0.358 0.000 2.167 282 Q HA -0.162 4.175 4.340 -0.006 0.000 0.202 282 Q C 2.043 177.641 176.000 -0.669 0.000 0.970 282 Q CA 2.228 57.525 55.803 -0.844 0.000 0.855 282 Q CB -0.475 27.555 28.738 -1.179 0.000 0.911 282 Q HN 0.120 nan 8.270 nan 0.000 0.438 283 T N 0.803 115.138 114.554 -0.365 0.000 2.788 283 T HA -0.150 4.196 4.350 -0.006 0.000 0.268 283 T C 1.904 176.499 174.700 -0.174 0.000 1.044 283 T CA 1.166 63.150 62.100 -0.192 0.000 1.139 283 T CB -0.233 68.567 68.868 -0.112 0.000 0.867 283 T HN 0.396 nan 8.240 nan 0.000 0.454 284 A N 1.526 124.181 122.820 -0.275 0.000 1.877 284 A HA -0.165 4.151 4.320 -0.006 0.000 0.216 284 A C 2.286 179.701 177.584 -0.282 0.000 1.186 284 A CA 1.490 53.345 52.037 -0.304 0.000 0.620 284 A CB -0.672 18.032 19.000 -0.494 0.000 0.822 284 A HN 0.541 nan 8.150 nan 0.000 0.443 285 Q N -0.679 118.871 119.800 -0.417 0.000 2.135 285 Q HA -0.125 4.212 4.340 -0.006 0.000 0.204 285 Q C 2.171 178.318 176.000 0.245 0.000 0.981 285 Q CA 1.202 56.946 55.803 -0.098 0.000 0.856 285 Q CB -0.443 28.250 28.738 -0.075 0.000 0.902 285 Q HN 0.698 nan 8.270 nan 0.000 0.425 286 G N 0.944 109.864 108.800 0.200 0.000 2.421 286 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.216 286 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.216 286 G C 1.388 176.383 174.900 0.159 0.000 1.171 286 G CA 0.460 45.697 45.100 0.229 0.000 0.775 286 G HN 0.170 nan 8.290 nan 0.000 0.543 287 L N -1.016 120.253 121.223 0.077 0.000 2.156 287 L HA -0.006 4.330 4.340 -0.006 0.000 0.208 287 L C 2.563 179.454 176.870 0.035 0.000 1.095 287 L CA 0.868 55.724 54.840 0.028 0.000 0.770 287 L CB -0.574 41.467 42.059 -0.031 0.000 0.914 287 L HN 0.265 nan 8.230 nan 0.000 0.439 288 Y N 0.193 120.446 120.300 -0.080 0.000 2.102 288 Y HA -0.291 4.256 4.550 -0.006 0.000 0.280 288 Y C 1.778 177.509 175.900 -0.281 0.000 1.178 288 Y CA 1.951 59.922 58.100 -0.215 0.000 1.146 288 Y CB -0.265 38.042 38.460 -0.255 0.000 0.968 288 Y HN 0.098 nan 8.280 nan 0.000 0.504 289 W N -0.835 120.615 121.300 0.250 0.000 3.353 289 W HA 0.351 5.007 4.660 -0.006 0.000 0.304 289 W C 2.024 178.704 176.519 0.267 0.000 1.273 289 W CA 0.298 57.820 57.345 0.294 0.000 1.773 289 W CB -0.522 29.178 29.460 0.400 0.000 1.095 289 W HN 0.105 nan 8.180 nan 0.000 0.676 290 A N 0.114 123.111 122.820 0.296 0.000 1.830 290 A HA -0.238 4.078 4.320 -0.006 0.000 0.214 290 A C 0.518 178.336 177.584 0.389 0.000 1.218 290 A CA 1.351 53.533 52.037 0.241 0.000 0.628 290 A CB -1.414 17.617 19.000 0.052 0.000 0.860 290 A HN 0.361 nan 8.150 nan 0.000 0.454 291 Y N 0.467 120.720 120.300 -0.078 0.000 3.108 291 Y HA -0.167 4.380 4.550 -0.005 0.000 0.208 291 Y C -0.184 175.682 175.900 -0.056 0.000 1.245 291 Y CA 0.631 58.648 58.100 -0.138 0.000 1.171 291 Y CB -1.973 36.366 38.460 -0.202 0.000 1.331 291 Y HN 0.442 nan 8.280 nan 0.000 0.534 292 D N 0.950 121.385 120.400 0.058 0.000 3.008 292 D HA 0.274 4.911 4.640 -0.006 0.000 0.242 292 D C 1.488 177.781 176.300 -0.011 0.000 1.222 292 D CA 1.087 55.132 54.000 0.076 0.000 0.883 292 D CB -0.358 40.482 40.800 0.066 0.000 1.110 292 D HN 0.749 nan 8.370 nan 0.000 0.455 293 G N 0.866 109.603 108.800 -0.104 0.000 2.176 293 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.252 293 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.252 293 G C 0.527 175.376 174.900 -0.085 0.000 1.024 293 G CA 0.134 45.142 45.100 -0.154 0.000 0.755 293 G HN 0.354 nan 8.290 nan 0.000 0.507 294 S N 0.171 115.779 115.700 -0.152 0.000 2.614 294 S HA 0.412 4.879 4.470 -0.006 0.000 0.265 294 S C 0.684 175.176 174.600 -0.180 0.000 1.303 294 S CA -0.706 57.398 58.200 -0.160 0.000 1.000 294 S CB 0.561 63.634 63.200 -0.211 0.000 0.935 294 S HN 0.433 nan 8.310 nan 0.000 0.551 295 N N 1.391 119.960 118.700 -0.218 0.000 2.412 295 N HA 0.078 4.815 4.740 -0.006 0.000 0.258 295 N C 0.762 176.075 175.510 -0.328 0.000 1.236 295 N CA 0.278 53.141 53.050 -0.311 0.000 0.882 295 N CB -0.288 37.862 38.487 -0.563 0.000 1.066 295 N HN 0.674 nan 8.380 nan 0.000 0.465 296 L N 0.362 121.429 121.223 -0.260 0.000 4.813 296 L HA -0.311 4.026 4.340 -0.006 0.000 0.434 296 L C 0.719 177.460 176.870 -0.215 0.000 1.106 296 L CA 0.639 55.353 54.840 -0.210 0.000 0.991 296 L CB -1.455 40.468 42.059 -0.225 0.000 2.005 296 L HN 0.604 nan 8.230 nan 0.000 0.817 297 I N -2.028 118.391 120.570 -0.253 0.000 3.873 297 I HA 0.379 4.545 4.170 -0.006 0.000 0.284 297 I C 1.570 177.536 176.117 -0.252 0.000 1.186 297 I CA 0.742 61.831 61.300 -0.352 0.000 1.362 297 I CB 0.700 38.366 38.000 -0.556 0.000 1.432 297 I HN 0.429 nan 8.210 nan 0.000 0.454 298 G N 1.585 110.235 108.800 -0.250 0.000 2.545 298 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.216 298 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.216 298 G C -0.013 174.637 174.900 -0.416 0.000 1.314 298 G CA -0.151 44.734 45.100 -0.358 0.000 0.906 298 G HN 0.396 nan 8.290 nan 0.000 0.563 299 T N -1.716 112.591 114.554 -0.412 0.000 2.938 299 T HA 0.726 5.073 4.350 -0.006 0.000 0.285 299 T C -1.456 173.131 174.700 -0.189 0.000 1.028 299 T CA -0.731 61.206 62.100 -0.273 0.000 1.005 299 T CB 2.209 70.884 68.868 -0.322 0.000 1.157 299 T HN 0.345 nan 8.240 nan 0.000 0.550 300 P HA -0.028 nan 4.420 nan 0.000 0.216 300 P C -1.575 175.206 177.300 -0.865 0.000 1.153 300 P CA 1.361 64.087 63.100 -0.624 0.000 0.858 300 P CB -1.216 30.095 31.700 -0.649 0.000 0.789 301 P HA -0.166 nan 4.420 nan 0.000 0.217 301 P C 1.549 178.677 177.300 -0.286 0.000 1.148 301 P CA 1.458 64.308 63.100 -0.417 0.000 0.828 301 P CB -0.309 31.154 31.700 -0.394 0.000 0.783 302 R N -1.425 118.922 120.500 -0.254 0.000 2.073 302 R HA -0.161 4.176 4.340 -0.006 0.000 0.234 302 R C 2.111 178.307 176.300 -0.173 0.000 1.134 302 R CA 1.379 57.401 56.100 -0.130 0.000 0.952 302 R CB -0.981 29.303 30.300 -0.026 0.000 0.850 302 R HN 0.040 nan 8.270 nan 0.000 0.433 303 F N 0.596 120.118 119.950 -0.713 0.000 2.134 303 F HA -0.174 4.350 4.527 -0.005 0.000 0.299 303 F C 1.483 177.037 175.800 -0.409 0.000 1.097 303 F CA 1.143 58.607 58.000 -0.894 0.000 1.264 303 F CB -0.660 37.346 39.000 -1.656 0.000 1.001 303 F HN 0.027 nan 8.300 nan 0.000 0.479 304 Y N 0.174 120.319 120.300 -0.258 0.000 2.207 304 Y HA -0.216 4.331 4.550 -0.006 0.000 0.287 304 Y C 2.328 178.097 175.900 -0.218 0.000 1.156 304 Y CA 1.544 59.479 58.100 -0.276 0.000 1.182 304 Y CB -1.703 36.557 38.460 -0.334 0.000 0.979 304 Y HN 0.121 nan 8.280 nan 0.000 0.521 305 N N -0.402 118.290 118.700 -0.014 0.000 2.216 305 N HA -0.125 4.611 4.740 -0.006 0.000 0.183 305 N C 1.702 177.271 175.510 0.098 0.000 1.017 305 N CA 1.062 54.157 53.050 0.074 0.000 0.861 305 N CB -0.240 38.308 38.487 0.102 0.000 0.986 305 N HN 0.429 nan 8.380 nan 0.000 0.428 306 Q N 0.083 119.897 119.800 0.024 0.000 2.084 306 Q HA -0.065 4.271 4.340 -0.006 0.000 0.202 306 Q C 1.836 177.856 176.000 0.032 0.000 0.978 306 Q CA 0.967 56.805 55.803 0.058 0.000 0.844 306 Q CB -0.070 28.723 28.738 0.092 0.000 0.898 306 Q HN 0.471 nan 8.270 nan 0.000 0.426 307 I N -0.125 120.387 120.570 -0.096 0.000 2.202 307 I HA -0.232 3.935 4.170 -0.006 0.000 0.242 307 I C 2.213 178.365 176.117 0.059 0.000 1.091 307 I CA 0.772 62.041 61.300 -0.053 0.000 1.368 307 I CB -0.273 37.666 38.000 -0.102 0.000 1.058 307 I HN 0.019 nan 8.210 nan 0.000 0.410 308 V N 1.007 120.949 119.914 0.046 0.000 2.469 308 V HA -0.271 3.845 4.120 -0.006 0.000 0.251 308 V C 2.562 178.678 176.094 0.037 0.000 1.064 308 V CA 1.782 64.068 62.300 -0.022 0.000 1.066 308 V CB -0.816 30.872 31.823 -0.225 0.000 0.667 308 V HN 0.376 nan 8.190 nan 0.000 0.461 309 R N -0.260 120.358 120.500 0.197 0.000 2.081 309 R HA -0.190 4.146 4.340 -0.006 0.000 0.235 309 R C 2.527 178.883 176.300 0.093 0.000 1.131 309 R CA 1.875 58.115 56.100 0.232 0.000 0.960 309 R CB -0.406 30.061 30.300 0.278 0.000 0.856 309 R HN 0.445 nan 8.270 nan 0.000 0.436 310 R N 1.070 121.686 120.500 0.192 0.000 2.075 310 R HA -0.087 4.249 4.340 -0.006 0.000 0.232 310 R C 2.139 178.475 176.300 0.059 0.000 1.126 310 R CA 1.371 57.589 56.100 0.197 0.000 0.963 310 R CB -0.212 30.208 30.300 0.201 0.000 0.858 310 R HN 0.168 nan 8.270 nan 0.000 0.435 311 I N 0.902 121.513 120.570 0.068 0.000 2.179 311 I HA -0.262 3.904 4.170 -0.006 0.000 0.242 311 I C 2.602 178.777 176.117 0.097 0.000 1.088 311 I CA 1.318 62.673 61.300 0.092 0.000 1.357 311 I CB -0.512 37.540 38.000 0.086 0.000 1.051 311 I HN 0.334 nan 8.210 nan 0.000 0.409 312 A N 0.528 123.381 122.820 0.055 0.000 1.883 312 A HA -0.174 4.142 4.320 -0.006 0.000 0.217 312 A C 2.418 180.041 177.584 0.065 0.000 1.186 312 A CA 2.100 54.194 52.037 0.095 0.000 0.624 312 A CB -0.998 17.877 19.000 -0.208 0.000 0.822 312 A HN 0.262 nan 8.150 nan 0.000 0.444 313 V N -0.594 119.200 119.914 -0.200 0.000 2.453 313 V HA -0.171 3.945 4.120 -0.006 0.000 0.247 313 V C 2.678 178.728 176.094 -0.074 0.000 1.048 313 V CA 2.283 64.464 62.300 -0.199 0.000 1.049 313 V CB -1.183 30.248 31.823 -0.653 0.000 0.672 313 V HN 0.594 nan 8.190 nan 0.000 0.457 314 T N -0.709 113.757 114.554 -0.145 0.000 2.788 314 T HA -0.160 4.187 4.350 -0.006 0.000 0.268 314 T C 1.165 175.582 174.700 -0.472 0.000 1.044 314 T CA 1.613 63.509 62.100 -0.339 0.000 1.139 314 T CB -0.289 68.259 68.868 -0.534 0.000 0.867 314 T HN 0.542 nan 8.240 nan 0.000 0.454 315 Y N 1.923 122.273 120.300 0.084 0.000 2.720 315 Y HA 0.308 4.855 4.550 -0.006 0.000 0.277 315 Y C 0.743 176.802 175.900 0.265 0.000 1.144 315 Y CA -1.251 56.929 58.100 0.134 0.000 1.221 315 Y CB -0.309 38.152 38.460 0.002 0.000 1.163 315 Y HN 0.176 nan 8.280 nan 0.000 0.537 316 K N -0.129 120.470 120.400 0.331 0.000 2.319 316 K HA 0.144 4.461 4.320 -0.006 0.000 0.265 316 K C 0.334 177.068 176.600 0.224 0.000 1.000 316 K CA -0.311 56.175 56.287 0.332 0.000 0.943 316 K CB 1.086 33.781 32.500 0.326 0.000 0.950 316 K HN 0.149 nan 8.250 nan 0.000 0.485 317 K N 0.834 121.335 120.400 0.170 0.000 2.116 317 K HA -0.040 4.276 4.320 -0.006 0.000 0.203 317 K C 0.028 176.681 176.600 0.088 0.000 1.052 317 K CA 1.151 57.512 56.287 0.124 0.000 0.952 317 K CB 0.145 32.703 32.500 0.096 0.000 0.729 317 K HN 0.619 nan 8.250 nan 0.000 0.446 318 E N 0.224 120.463 120.200 0.065 0.000 2.212 318 E HA 0.101 4.447 4.350 -0.006 0.000 0.268 318 E C 0.095 176.732 176.600 0.061 0.000 0.902 318 E CA -0.472 55.959 56.400 0.053 0.000 0.779 318 E CB 1.787 31.506 29.700 0.030 0.000 1.172 318 E HN -0.015 nan 8.360 nan 0.000 0.409 319 E N 0.884 121.120 120.200 0.059 0.000 2.110 319 E HA -0.134 4.213 4.350 -0.006 0.000 0.193 319 E C 0.084 176.722 176.600 0.063 0.000 0.988 319 E CA 1.015 57.453 56.400 0.062 0.000 0.804 319 E CB -0.038 29.695 29.700 0.054 0.000 0.745 319 E HN 0.444 nan 8.360 nan 0.000 0.458 320 D N 0.200 120.633 120.400 0.054 0.000 2.358 320 D HA 0.024 4.661 4.640 -0.006 0.000 0.258 320 D C 0.973 177.308 176.300 0.060 0.000 1.223 320 D CA 0.091 54.124 54.000 0.055 0.000 0.886 320 D CB 0.563 41.391 40.800 0.047 0.000 1.120 320 D HN -0.049 nan 8.370 nan 0.000 0.482 321 L N 3.267 124.539 121.223 0.081 0.000 2.270 321 L HA 0.056 4.393 4.340 -0.006 0.000 0.210 321 L C 2.211 179.135 176.870 0.090 0.000 1.104 321 L CA 0.640 55.545 54.840 0.108 0.000 0.804 321 L CB -0.127 42.010 42.059 0.130 0.000 0.937 321 L HN 0.491 nan 8.230 nan 0.000 0.450 322 A N 0.143 123.011 122.820 0.081 0.000 1.854 322 A HA -0.043 4.274 4.320 -0.006 0.000 0.214 322 A C 0.990 178.635 177.584 0.102 0.000 1.192 322 A CA 1.017 53.108 52.037 0.090 0.000 0.611 322 A CB -0.143 18.904 19.000 0.077 0.000 0.832 322 A HN 0.418 nan 8.150 nan 0.000 0.442 323 N N 0.271 119.020 118.700 0.082 0.000 2.918 323 N HA 0.256 4.992 4.740 -0.006 0.000 0.270 323 N C -1.161 174.388 175.510 0.065 0.000 1.536 323 N CA 0.170 53.275 53.050 0.090 0.000 0.877 323 N CB 1.140 39.676 38.487 0.081 0.000 1.190 323 N HN 0.191 nan 8.380 nan 0.000 0.492 324 S N 0.677 116.403 115.700 0.043 0.000 2.779 324 S HA 0.192 4.659 4.470 -0.006 0.000 0.293 324 S C 0.706 175.307 174.600 0.001 0.000 1.150 324 S CA -0.493 57.716 58.200 0.016 0.000 1.057 324 S CB 1.061 64.252 63.200 -0.016 0.000 1.021 324 S HN 0.116 nan 8.310 nan 0.000 0.485 325 E N 3.135 123.369 120.200 0.056 0.000 2.204 325 E HA -0.051 4.296 4.350 -0.006 0.000 0.194 325 E C 1.951 178.592 176.600 0.068 0.000 0.989 325 E CA 0.791 57.255 56.400 0.106 0.000 0.824 325 E CB -0.064 29.724 29.700 0.146 0.000 0.756 325 E HN 0.571 nan 8.360 nan 0.000 0.477 326 V N 2.189 122.117 119.914 0.024 0.000 2.307 326 V HA -0.235 3.881 4.120 -0.006 0.000 0.245 326 V C 1.924 177.957 176.094 -0.103 0.000 1.045 326 V CA 1.625 63.932 62.300 0.011 0.000 1.024 326 V CB -0.444 31.389 31.823 0.017 0.000 0.651 326 V HN 0.197 nan 8.190 nan 0.000 0.449 327 N N 0.653 119.215 118.700 -0.229 0.000 2.106 327 N HA -0.118 4.619 4.740 -0.006 0.000 0.188 327 N C 1.688 176.720 175.510 -0.797 0.000 1.029 327 N CA 1.305 53.983 53.050 -0.620 0.000 0.848 327 N CB -0.627 37.537 38.487 -0.539 0.000 1.007 327 N HN 0.423 nan 8.380 nan 0.000 0.423 328 N N 1.168 119.601 118.700 -0.446 0.000 2.069 328 N HA -0.105 4.632 4.740 -0.006 0.000 0.191 328 N C 1.599 176.788 175.510 -0.535 0.000 1.031 328 N CA 1.422 54.182 53.050 -0.483 0.000 0.852 328 N CB -0.534 37.740 38.487 -0.354 0.000 1.018 328 N HN 0.263 nan 8.380 nan 0.000 0.423 329 A N 0.536 123.211 122.820 -0.243 0.000 1.898 329 A HA -0.151 4.165 4.320 -0.006 0.000 0.216 329 A C 2.039 179.770 177.584 0.246 0.000 1.181 329 A CA 1.747 53.829 52.037 0.074 0.000 0.620 329 A CB -0.685 18.596 19.000 0.468 0.000 0.819 329 A HN 0.275 nan 8.150 nan 0.000 0.442 330 D N -0.875 119.582 120.400 0.095 0.000 2.092 330 D HA -0.155 4.482 4.640 -0.006 0.000 0.193 330 D C 1.619 178.118 176.300 0.331 0.000 0.994 330 D CA 1.471 55.597 54.000 0.210 0.000 0.828 330 D CB -0.277 40.556 40.800 0.055 0.000 0.963 330 D HN 0.311 nan 8.370 nan 0.000 0.450 331 F N 0.987 121.032 119.950 0.158 0.000 2.146 331 F HA 0.103 4.627 4.527 -0.005 0.000 0.298 331 F C 2.577 178.534 175.800 0.263 0.000 1.096 331 F CA 0.733 58.872 58.000 0.232 0.000 1.275 331 F CB -1.482 37.611 39.000 0.156 0.000 1.008 331 F HN 0.014 nan 8.300 nan 0.000 0.480 332 A N -0.016 122.958 122.820 0.257 0.000 1.908 332 A HA -0.225 4.092 4.320 -0.006 0.000 0.218 332 A C 2.324 180.179 177.584 0.451 0.000 1.181 332 A CA 2.003 54.168 52.037 0.215 0.000 0.627 332 A CB -0.638 18.208 19.000 -0.258 0.000 0.818 332 A HN 0.240 nan 8.150 nan 0.000 0.445 333 R N -0.472 120.318 120.500 0.483 0.000 2.057 333 R HA -0.020 4.316 4.340 -0.006 0.000 0.229 333 R C 1.947 178.267 176.300 0.034 0.000 1.136 333 R CA 1.593 57.916 56.100 0.371 0.000 0.952 333 R CB -1.040 29.426 30.300 0.276 0.000 0.848 333 R HN 0.410 nan 8.270 nan 0.000 0.430 334 L N -0.098 121.023 121.223 -0.169 0.000 1.990 334 L HA -0.090 4.247 4.340 -0.006 0.000 0.213 334 L C 1.937 178.549 176.870 -0.429 0.000 1.072 334 L CA 1.902 56.381 54.840 -0.602 0.000 0.755 334 L CB -0.742 40.947 42.059 -0.617 0.000 0.889 334 L HN 0.222 nan 8.230 nan 0.000 0.432 335 F N -0.329 119.507 119.950 -0.191 0.000 2.216 335 F HA -0.126 4.397 4.527 -0.006 0.000 0.300 335 F C 2.420 178.050 175.800 -0.283 0.000 1.085 335 F CA 1.151 58.940 58.000 -0.353 0.000 1.326 335 F CB -0.926 37.687 39.000 -0.646 0.000 1.027 335 F HN 0.229 nan 8.300 nan 0.000 0.497 336 A N 0.166 123.024 122.820 0.063 0.000 1.873 336 A HA -0.094 4.222 4.320 -0.006 0.000 0.215 336 A C 2.225 179.759 177.584 -0.082 0.000 1.186 336 A CA 1.204 53.257 52.037 0.027 0.000 0.616 336 A CB -1.004 18.006 19.000 0.016 0.000 0.823 336 A HN 0.339 nan 8.150 nan 0.000 0.442 337 L N -0.544 120.611 121.223 -0.114 0.000 1.989 337 L HA -0.193 4.144 4.340 -0.006 0.000 0.211 337 L C 2.596 179.402 176.870 -0.107 0.000 1.071 337 L CA 1.384 56.167 54.840 -0.095 0.000 0.749 337 L CB -0.617 41.390 42.059 -0.086 0.000 0.890 337 L HN 0.257 nan 8.230 nan 0.000 0.431 338 V N -0.304 119.492 119.914 -0.197 0.000 2.261 338 V HA -0.301 3.816 4.120 -0.006 0.000 0.246 338 V C 2.022 178.016 176.094 -0.166 0.000 1.047 338 V CA 2.009 64.174 62.300 -0.225 0.000 1.015 338 V CB -0.482 31.124 31.823 -0.361 0.000 0.642 338 V HN 0.445 nan 8.190 nan 0.000 0.446 339 D N -0.453 119.870 120.400 -0.128 0.000 2.269 339 D HA -0.075 4.561 4.640 -0.006 0.000 0.208 339 D C 2.047 178.314 176.300 -0.056 0.000 0.963 339 D CA 0.819 54.778 54.000 -0.069 0.000 0.864 339 D CB 0.074 40.880 40.800 0.010 0.000 0.936 339 D HN 0.319 nan 8.370 nan 0.000 0.505 340 V N 1.129 121.022 119.914 -0.035 0.000 2.407 340 V HA -0.132 3.985 4.120 -0.006 0.000 0.245 340 V C 2.512 178.593 176.094 -0.022 0.000 1.041 340 V CA 1.524 63.828 62.300 0.007 0.000 1.040 340 V CB -0.543 31.309 31.823 0.048 0.000 0.671 340 V HN 0.149 nan 8.190 nan 0.000 0.455 341 A N -1.146 121.659 122.820 -0.025 0.000 1.933 341 A HA -0.292 4.024 4.320 -0.006 0.000 0.218 341 A C 2.393 179.957 177.584 -0.033 0.000 1.175 341 A CA 2.137 54.160 52.037 -0.025 0.000 0.628 341 A CB -1.182 17.788 19.000 -0.049 0.000 0.814 341 A HN 0.585 nan 8.150 nan 0.000 0.444 342 C N -1.102 118.162 119.300 -0.059 0.000 2.446 342 C HA -0.071 4.386 4.460 -0.006 0.000 0.277 342 C C 3.009 178.026 174.990 0.046 0.000 1.275 342 C CA 1.896 60.912 59.018 -0.003 0.000 1.727 342 C CB -1.466 26.209 27.740 -0.108 0.000 2.010 342 C HN 0.629 nan 8.230 nan 0.000 0.486 343 T N 0.508 114.998 114.554 -0.106 0.000 2.674 343 T HA -0.154 4.192 4.350 -0.006 0.000 0.265 343 T C 1.338 175.944 174.700 -0.157 0.000 1.039 343 T CA 2.020 63.976 62.100 -0.241 0.000 1.150 343 T CB -0.442 68.009 68.868 -0.696 0.000 0.864 343 T HN 0.549 nan 8.240 nan 0.000 0.427 344 D N 1.097 121.433 120.400 -0.107 0.000 2.178 344 D HA 0.037 4.674 4.640 -0.006 0.000 0.202 344 D C 2.283 178.659 176.300 0.127 0.000 0.974 344 D CA 0.973 54.993 54.000 0.033 0.000 0.841 344 D CB -0.386 40.503 40.800 0.149 0.000 0.953 344 D HN 0.396 nan 8.370 nan 0.000 0.478 345 A N 0.753 123.624 122.820 0.085 0.000 1.933 345 A HA -0.026 4.291 4.320 -0.006 0.000 0.218 345 A C 2.372 179.953 177.584 -0.005 0.000 1.175 345 A CA 1.981 54.043 52.037 0.042 0.000 0.628 345 A CB -0.988 18.030 19.000 0.031 0.000 0.814 345 A HN 0.300 nan 8.150 nan 0.000 0.444 346 G N 0.045 108.907 108.800 0.103 0.000 2.418 346 G HA2 -0.174 3.782 3.960 -0.006 0.000 0.217 346 G HA3 -0.174 3.782 3.960 -0.006 0.000 0.217 346 G C 1.533 176.532 174.900 0.165 0.000 1.158 346 G CA 1.086 46.242 45.100 0.094 0.000 0.771 346 G HN 0.471 nan 8.290 nan 0.000 0.545 347 I N -0.279 120.340 120.570 0.081 0.000 2.127 347 I HA -0.156 4.010 4.170 -0.006 0.000 0.241 347 I C 2.454 178.468 176.117 -0.172 0.000 1.075 347 I CA 1.143 62.378 61.300 -0.108 0.000 1.334 347 I CB -0.280 37.468 38.000 -0.419 0.000 1.040 347 I HN 0.075 nan 8.210 nan 0.000 0.405 348 F N 0.970 120.930 119.950 0.017 0.000 2.259 348 F HA -0.167 4.356 4.527 -0.006 0.000 0.298 348 F C 2.900 178.697 175.800 -0.005 0.000 1.088 348 F CA 1.385 59.375 58.000 -0.016 0.000 1.358 348 F CB -0.752 38.206 39.000 -0.070 0.000 1.040 348 F HN 0.121 nan 8.300 nan 0.000 0.505 349 S N -0.867 114.920 115.700 0.146 0.000 2.368 349 S HA -0.214 4.253 4.470 -0.006 0.000 0.224 349 S C 2.042 176.672 174.600 0.050 0.000 1.029 349 S CA 0.669 58.887 58.200 0.031 0.000 0.988 349 S CB -1.110 62.043 63.200 -0.078 0.000 0.838 349 S HN 0.499 nan 8.310 nan 0.000 0.462 350 W N 2.213 123.495 121.300 -0.030 0.000 2.402 350 W HA 0.075 4.732 4.660 -0.006 0.000 0.286 350 W C 2.575 179.188 176.519 0.157 0.000 1.221 350 W CA 0.977 58.370 57.345 0.080 0.000 1.257 350 W CB -0.124 29.439 29.460 0.172 0.000 1.120 350 W HN 0.375 nan 8.180 nan 0.000 0.551 351 K N 0.887 121.414 120.400 0.212 0.000 2.026 351 K HA -0.184 4.133 4.320 -0.006 0.000 0.208 351 K C 1.584 178.243 176.600 0.099 0.000 1.048 351 K CA 1.325 57.683 56.287 0.117 0.000 0.929 351 K CB -0.140 32.363 32.500 0.005 0.000 0.713 351 K HN 0.025 nan 8.250 nan 0.000 0.439 352 E N 0.845 121.102 120.200 0.094 0.000 2.107 352 E HA -0.122 4.224 4.350 -0.006 0.000 0.191 352 E C 2.027 178.720 176.600 0.155 0.000 0.982 352 E CA 0.826 57.303 56.400 0.127 0.000 0.809 352 E CB -0.027 29.802 29.700 0.215 0.000 0.756 352 E HN 0.303 nan 8.360 nan 0.000 0.459 353 K N -0.084 120.295 120.400 -0.035 0.000 2.020 353 K HA -0.176 4.141 4.320 -0.006 0.000 0.212 353 K C 1.952 178.391 176.600 -0.270 0.000 1.050 353 K CA 1.700 57.840 56.287 -0.245 0.000 0.929 353 K CB -0.284 31.775 32.500 -0.736 0.000 0.714 353 K HN 0.184 nan 8.250 nan 0.000 0.443 354 W N 0.871 122.092 121.300 -0.131 0.000 2.937 354 W HA -0.044 4.613 4.660 -0.006 0.000 0.245 354 W C 2.077 178.567 176.519 -0.047 0.000 1.306 354 W CA 0.144 57.414 57.345 -0.125 0.000 1.470 354 W CB 0.114 29.454 29.460 -0.201 0.000 1.132 354 W HN 0.237 nan 8.180 nan 0.000 0.675 355 E N 0.328 120.580 120.200 0.087 0.000 2.033 355 E HA -0.132 4.214 4.350 -0.006 0.000 0.189 355 E C 1.539 178.056 176.600 -0.138 0.000 0.979 355 E CA 1.525 57.862 56.400 -0.105 0.000 0.802 355 E CB -0.706 28.780 29.700 -0.356 0.000 0.763 355 E HN 0.218 nan 8.360 nan 0.000 0.449 356 F N 0.850 120.884 119.950 0.140 0.000 2.335 356 F HA 0.253 4.777 4.527 -0.006 0.000 0.296 356 F C 0.744 176.651 175.800 0.178 0.000 1.091 356 F CA 1.032 59.122 58.000 0.150 0.000 1.399 356 F CB -0.153 38.955 39.000 0.180 0.000 1.067 356 F HN -0.016 nan 8.300 nan 0.000 0.520 357 E N -0.327 120.058 120.200 0.308 0.000 2.389 357 E HA -0.279 4.068 4.350 -0.006 0.000 0.243 357 E C -0.227 176.575 176.600 0.338 0.000 1.154 357 E CA -0.144 56.392 56.400 0.227 0.000 0.723 357 E CB -1.700 28.181 29.700 0.303 0.000 1.261 357 E HN 0.253 nan 8.360 nan 0.000 0.390 358 F N 1.443 121.535 119.950 0.238 0.000 2.529 358 F HA 0.168 4.692 4.527 -0.006 0.000 0.365 358 F C 0.845 176.950 175.800 0.508 0.000 1.102 358 F CA -0.409 57.768 58.000 0.295 0.000 1.271 358 F CB 0.411 39.583 39.000 0.286 0.000 1.120 358 F HN 0.093 nan 8.300 nan 0.000 0.579 359 W N 6.293 127.589 121.300 -0.007 0.000 2.161 359 W HA 0.446 5.103 4.660 -0.006 0.000 0.344 359 W C -0.504 176.279 176.519 0.440 0.000 1.262 359 W CA -1.691 55.779 57.345 0.208 0.000 1.270 359 W CB -0.212 29.299 29.460 0.085 0.000 1.126 359 W HN 0.388 nan 8.180 nan 0.000 0.598 360 R N 2.261 123.027 120.500 0.444 0.000 2.615 360 R HA 0.119 4.456 4.340 -0.006 0.000 0.270 360 R C -1.382 174.801 176.300 -0.194 0.000 1.081 360 R CA -1.696 54.475 56.100 0.117 0.000 1.154 360 R CB -0.246 30.031 30.300 -0.038 0.000 1.063 360 R HN 0.210 nan 8.270 nan 0.000 0.519 361 P HA -0.175 nan 4.420 nan 0.000 0.216 361 P C 1.373 178.453 177.300 -0.365 0.000 1.150 361 P CA 0.839 63.331 63.100 -1.014 0.000 0.843 361 P CB 0.146 31.230 31.700 -1.025 0.000 0.787 362 L N -0.568 120.568 121.223 -0.144 0.000 2.012 362 L HA -0.185 4.152 4.340 -0.006 0.000 0.210 362 L C 2.124 178.918 176.870 -0.126 0.000 1.073 362 L CA 2.150 56.988 54.840 -0.003 0.000 0.748 362 L CB -1.377 40.615 42.059 -0.111 0.000 0.891 362 L HN -0.122 nan 8.230 nan 0.000 0.431 363 S N -0.345 115.200 115.700 -0.257 0.000 2.371 363 S HA -0.042 4.424 4.470 -0.006 0.000 0.224 363 S C 1.898 176.007 174.600 -0.819 0.000 1.029 363 S CA 0.882 58.856 58.200 -0.376 0.000 0.978 363 S CB -0.940 62.123 63.200 -0.230 0.000 0.833 363 S HN 0.697 nan 8.310 nan 0.000 0.466 364 G N 1.520 109.633 108.800 -1.145 0.000 2.446 364 G HA2 -0.175 3.781 3.960 -0.006 0.000 0.217 364 G HA3 -0.175 3.781 3.960 -0.006 0.000 0.217 364 G C 1.452 176.079 174.900 -0.455 0.000 1.168 364 G CA 1.116 45.438 45.100 -1.298 0.000 0.771 364 G HN 0.417 nan 8.290 nan 0.000 0.551 365 V N 0.470 120.198 119.914 -0.310 0.000 2.358 365 V HA -0.123 3.993 4.120 -0.006 0.000 0.246 365 V C 2.929 178.920 176.094 -0.172 0.000 1.047 365 V CA 1.917 64.069 62.300 -0.247 0.000 1.035 365 V CB -0.447 31.099 31.823 -0.462 0.000 0.658 365 V HN 0.294 nan 8.190 nan 0.000 0.452 366 R N 0.045 120.451 120.500 -0.157 0.000 2.075 366 R HA -0.112 4.225 4.340 -0.006 0.000 0.232 366 R C 1.542 177.750 176.300 -0.153 0.000 1.126 366 R CA 1.534 57.549 56.100 -0.142 0.000 0.963 366 R CB -0.262 29.959 30.300 -0.131 0.000 0.858 366 R HN 0.486 nan 8.270 nan 0.000 0.435 367 D N -0.033 120.257 120.400 -0.185 0.000 2.325 367 D HA -0.044 4.593 4.640 -0.006 0.000 0.225 367 D C 0.777 177.086 176.300 0.016 0.000 1.096 367 D CA 0.354 54.307 54.000 -0.079 0.000 0.844 367 D CB 0.112 40.908 40.800 -0.007 0.000 0.925 367 D HN 0.191 nan 8.370 nan 0.000 0.513 368 D N 0.502 120.895 120.400 -0.011 0.000 2.133 368 D HA -0.193 4.444 4.640 -0.006 0.000 0.192 368 D C 1.814 178.164 176.300 0.082 0.000 1.001 368 D CA 2.692 56.749 54.000 0.096 0.000 0.844 368 D CB 0.128 40.982 40.800 0.090 0.000 0.944 368 D HN 0.257 nan 8.370 nan 0.000 0.447 369 G N -0.692 108.134 108.800 0.044 0.000 2.268 369 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.240 369 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.240 369 G C 0.291 175.221 174.900 0.050 0.000 1.010 369 G CA 0.202 45.324 45.100 0.036 0.000 0.618 369 G HN 0.455 nan 8.290 nan 0.000 0.516 370 R N 1.297 121.847 120.500 0.083 0.000 2.234 370 R HA 0.415 4.752 4.340 -0.006 0.000 0.324 370 R C -1.484 174.883 176.300 0.112 0.000 1.054 370 R CA -1.556 54.615 56.100 0.119 0.000 0.912 370 R CB 1.226 31.647 30.300 0.202 0.000 1.030 370 R HN 0.100 nan 8.270 nan 0.000 0.455 371 P HA -0.230 nan 4.420 nan 0.000 0.217 371 P C 0.322 177.639 177.300 0.028 0.000 1.151 371 P CA 1.382 64.512 63.100 0.050 0.000 0.849 371 P CB 0.189 31.915 31.700 0.042 0.000 0.787 372 D N -3.464 116.945 120.400 0.014 0.000 2.342 372 D HA -0.039 4.597 4.640 -0.006 0.000 0.221 372 D C 1.110 177.242 176.300 -0.280 0.000 1.101 372 D CA 0.390 54.327 54.000 -0.105 0.000 0.837 372 D CB -0.558 40.165 40.800 -0.130 0.000 0.938 372 D HN 0.305 nan 8.370 nan 0.000 0.508 373 H N -0.448 118.626 119.070 0.008 0.000 2.312 373 H HA 0.263 4.816 4.556 -0.006 0.000 0.215 373 H C 1.222 176.530 175.328 -0.034 0.000 0.870 373 H CA 0.525 56.573 56.048 -0.000 0.000 0.982 373 H CB 0.622 30.405 29.762 0.035 0.000 1.330 373 H HN 0.182 nan 8.280 nan 0.000 0.399 374 G N 0.298 109.157 108.800 0.098 0.000 2.543 374 G HA2 0.278 4.235 3.960 -0.006 0.000 0.290 374 G HA3 0.278 4.235 3.960 -0.006 0.000 0.290 374 G C -0.895 173.986 174.900 -0.031 0.000 1.310 374 G CA -0.081 45.019 45.100 0.000 0.000 1.025 374 G HN 0.185 nan 8.290 nan 0.000 0.502 375 D N -0.757 119.609 120.400 -0.058 0.000 2.323 375 D HA 0.297 4.934 4.640 -0.006 0.000 0.242 375 D C -2.071 174.210 176.300 -0.031 0.000 1.347 375 D CA -1.560 52.444 54.000 0.007 0.000 0.988 375 D CB 1.864 42.678 40.800 0.024 0.000 1.314 375 D HN -0.053 nan 8.370 nan 0.000 0.564 376 P HA 0.011 nan 4.420 nan 0.000 0.226 376 P C 0.372 177.215 177.300 -0.761 0.000 1.146 376 P CA 0.870 63.653 63.100 -0.529 0.000 0.773 376 P CB -0.049 31.178 31.700 -0.788 0.000 0.772 377 F N -5.022 114.971 119.950 0.072 0.000 2.735 377 F HA 0.295 4.819 4.527 -0.006 0.000 0.308 377 F C 0.790 176.653 175.800 0.106 0.000 1.112 377 F CA -1.155 56.882 58.000 0.061 0.000 1.235 377 F CB -0.578 38.444 39.000 0.038 0.000 1.027 377 F HN -0.148 nan 8.300 nan 0.000 0.528 378 W N 2.822 124.133 121.300 0.019 0.000 2.148 378 W HA 0.474 5.131 4.660 -0.006 0.000 0.347 378 W C -0.938 175.558 176.519 -0.040 0.000 1.288 378 W CA -0.344 56.993 57.345 -0.013 0.000 1.252 378 W CB 0.439 29.862 29.460 -0.062 0.000 1.156 378 W HN -0.152 nan 8.180 nan 0.000 0.580 379 L N 4.951 125.757 121.223 -0.695 0.000 2.422 379 L HA 0.398 4.734 4.340 -0.006 0.000 0.264 379 L C 0.454 176.590 176.870 -1.223 0.000 0.984 379 L CA -1.027 53.385 54.840 -0.713 0.000 0.819 379 L CB 2.119 43.960 42.059 -0.364 0.000 1.330 379 L HN 0.500 nan 8.230 nan 0.000 0.410 380 T N -1.448 112.513 114.554 -0.989 0.000 2.881 380 T HA 0.302 4.649 4.350 -0.006 0.000 0.278 380 T C 0.705 175.143 174.700 -0.436 0.000 0.982 380 T CA -0.694 60.893 62.100 -0.856 0.000 0.989 380 T CB 1.506 70.004 68.868 -0.618 0.000 1.058 380 T HN 0.454 nan 8.240 nan 0.000 0.529 381 L N 1.346 122.399 121.223 -0.284 0.000 2.072 381 L HA 0.353 4.690 4.340 -0.006 0.000 0.205 381 L C 1.230 178.006 176.870 -0.158 0.000 1.079 381 L CA 2.398 57.138 54.840 -0.168 0.000 0.752 381 L CB -1.582 40.423 42.059 -0.090 0.000 0.906 381 L HN 1.428 nan 8.230 nan 0.000 0.436 382 G N -1.276 107.421 108.800 -0.171 0.000 2.814 382 G HA2 0.017 3.973 3.960 -0.006 0.000 0.677 382 G HA3 0.017 3.973 3.960 -0.006 0.000 0.677 382 G C -0.102 174.730 174.900 -0.113 0.000 1.429 382 G CA -0.361 44.647 45.100 -0.153 0.000 0.868 382 G HN 1.014 nan 8.290 nan 0.000 0.553 383 A N 2.104 124.856 122.820 -0.112 0.000 2.451 383 A HA 0.636 4.953 4.320 -0.006 0.000 0.266 383 A C -0.800 176.736 177.584 -0.080 0.000 1.119 383 A CA -0.149 51.837 52.037 -0.086 0.000 0.786 383 A CB -0.104 18.846 19.000 -0.083 0.000 1.061 383 A HN 0.911 nan 8.150 nan 0.000 0.503 384 P HA 0.169 nan 4.420 nan 0.000 0.267 384 P C -0.252 176.994 177.300 -0.091 0.000 1.205 384 P CA 0.219 63.268 63.100 -0.084 0.000 0.765 384 P CB 0.956 32.600 31.700 -0.093 0.000 0.828 385 A N 3.456 126.227 122.820 -0.081 0.000 3.157 385 A HA 0.317 4.633 4.320 -0.006 0.000 0.276 385 A C 0.588 178.116 177.584 -0.093 0.000 1.524 385 A CA -0.353 51.636 52.037 -0.079 0.000 1.236 385 A CB -0.852 18.118 19.000 -0.051 0.000 1.173 385 A HN 0.475 nan 8.150 nan 0.000 0.595 386 T N 1.839 116.316 114.554 -0.128 0.000 2.930 386 T HA 0.149 4.495 4.350 -0.006 0.000 0.306 386 T C 0.656 175.258 174.700 -0.164 0.000 1.045 386 T CA 0.123 62.132 62.100 -0.152 0.000 1.134 386 T CB 0.114 68.857 68.868 -0.208 0.000 0.961 386 T HN 0.672 nan 8.240 nan 0.000 0.545 387 N N 0.147 118.761 118.700 -0.145 0.000 2.725 387 N HA -0.150 4.587 4.740 -0.006 0.000 0.249 387 N C -0.218 175.223 175.510 -0.115 0.000 1.103 387 N CA 1.362 54.317 53.050 -0.158 0.000 0.707 387 N CB -1.275 37.032 38.487 -0.300 0.000 1.043 387 N HN 0.781 nan 8.380 nan 0.000 0.553 388 T N -0.740 113.784 114.554 -0.049 0.000 2.843 388 T HA 0.414 4.761 4.350 -0.006 0.000 0.302 388 T C 0.468 175.175 174.700 0.011 0.000 1.232 388 T CA -0.426 61.677 62.100 0.005 0.000 1.009 388 T CB 0.854 69.715 68.868 -0.013 0.000 1.254 388 T HN 0.206 nan 8.240 nan 0.000 0.504 389 N N 1.168 119.886 118.700 0.029 0.000 2.230 389 N HA 0.171 4.907 4.740 -0.006 0.000 0.202 389 N C -0.226 175.295 175.510 0.018 0.000 1.119 389 N CA -0.082 52.980 53.050 0.020 0.000 0.851 389 N CB 0.113 38.615 38.487 0.025 0.000 0.990 389 N HN 0.746 nan 8.380 nan 0.000 0.497 390 D N -0.457 119.956 120.400 0.023 0.000 2.904 390 D HA 0.397 5.034 4.640 -0.006 0.000 0.290 390 D C -0.680 175.642 176.300 0.038 0.000 1.180 390 D CA -0.730 53.291 54.000 0.035 0.000 1.065 390 D CB 0.580 41.412 40.800 0.054 0.000 1.386 390 D HN -0.170 nan 8.370 nan 0.000 0.599 391 I N 0.744 121.365 120.570 0.084 0.000 2.437 391 I HA 0.370 4.536 4.170 -0.006 0.000 0.279 391 I C -2.537 173.661 176.117 0.136 0.000 1.028 391 I CA -1.887 59.474 61.300 0.102 0.000 1.142 391 I CB 0.348 38.452 38.000 0.173 0.000 1.266 391 I HN 0.159 nan 8.210 nan 0.000 0.461 392 P HA 0.139 nan 4.420 nan 0.000 0.274 392 P C -0.421 176.694 177.300 -0.307 0.000 1.231 392 P CA -0.287 62.789 63.100 -0.040 0.000 0.790 392 P CB 0.538 32.233 31.700 -0.009 0.000 0.951 393 F N 2.958 122.717 119.950 -0.318 0.000 2.466 393 F HA 0.220 4.744 4.527 -0.006 0.000 0.363 393 F C 0.060 175.749 175.800 -0.186 0.000 1.109 393 F CA -0.258 57.525 58.000 -0.362 0.000 1.161 393 F CB -0.007 38.966 39.000 -0.045 0.000 1.117 393 F HN 0.079 nan 8.300 nan 0.000 0.539 394 K N 7.835 128.037 120.400 -0.331 0.000 2.185 394 K HA 0.367 4.684 4.320 -0.006 0.000 0.269 394 K C -2.526 173.947 176.600 -0.212 0.000 0.987 394 K CA -1.892 54.318 56.287 -0.129 0.000 0.865 394 K CB 0.946 33.358 32.500 -0.146 0.000 1.090 394 K HN 0.369 nan 8.250 nan 0.000 0.450 395 P HA -0.055 nan 4.420 nan 0.000 0.256 395 P C -2.339 175.084 177.300 0.205 0.000 1.173 395 P CA -0.476 62.763 63.100 0.232 0.000 0.768 395 P CB -0.075 31.863 31.700 0.397 0.000 0.758 396 P HA 0.364 nan 4.420 nan 0.000 0.278 396 P C -0.982 176.557 177.300 0.398 0.000 1.266 396 P CA -0.163 62.994 63.100 0.096 0.000 0.807 396 P CB 0.821 32.622 31.700 0.167 0.000 1.094 397 F N -4.192 115.789 119.950 0.051 0.000 2.719 397 F HA 0.604 5.128 4.527 -0.005 0.000 0.309 397 F C -3.131 172.126 175.800 -0.906 0.000 1.138 397 F CA -3.127 54.488 58.000 -0.642 0.000 0.943 397 F CB -0.114 38.705 39.000 -0.301 0.000 1.304 397 F HN 0.056 nan 8.300 nan 0.000 0.445 398 P HA 0.143 nan 4.420 nan 0.000 0.270 398 P C 0.067 177.302 177.300 -0.108 0.000 1.221 398 P CA 0.827 63.565 63.100 -0.604 0.000 0.788 398 P CB 0.784 32.063 31.700 -0.702 0.000 0.904 399 A N 1.336 124.300 122.820 0.240 0.000 1.903 399 A HA -0.062 4.255 4.320 -0.006 0.000 0.213 399 A C 0.566 178.444 177.584 0.489 0.000 1.185 399 A CA 1.127 53.430 52.037 0.444 0.000 0.628 399 A CB -0.952 18.450 19.000 0.671 0.000 0.830 399 A HN 0.592 nan 8.150 nan 0.000 0.446 400 Y N 2.347 122.828 120.300 0.303 0.000 2.341 400 Y HA 0.458 5.005 4.550 -0.005 0.000 0.340 400 Y C -2.537 173.390 175.900 0.046 0.000 0.997 400 Y CA -2.815 55.359 58.100 0.124 0.000 1.149 400 Y CB 1.324 39.761 38.460 -0.039 0.000 1.171 400 Y HN 0.155 nan 8.280 nan 0.000 0.494 401 P HA 0.137 nan 4.420 nan 0.000 0.284 401 P C -0.930 176.191 177.300 -0.299 0.000 1.287 401 P CA -0.687 62.107 63.100 -0.509 0.000 0.824 401 P CB 1.597 32.933 31.700 -0.607 0.000 1.180 402 S N -0.766 114.689 115.700 -0.409 0.000 2.510 402 S HA 0.247 4.714 4.470 -0.006 0.000 0.279 402 S C 1.808 176.243 174.600 -0.275 0.000 1.284 402 S CA 0.183 58.010 58.200 -0.621 0.000 1.059 402 S CB -0.724 61.980 63.200 -0.827 0.000 0.901 402 S HN 0.560 nan 8.310 nan 0.000 0.491 403 G N 3.414 112.182 108.800 -0.054 0.000 2.418 403 G HA2 -0.180 3.777 3.960 -0.006 0.000 0.217 403 G HA3 -0.180 3.777 3.960 -0.006 0.000 0.217 403 G C 1.145 176.035 174.900 -0.018 0.000 1.158 403 G CA 0.845 45.922 45.100 -0.038 0.000 0.771 403 G HN 0.875 nan 8.290 nan 0.000 0.545 404 H N 0.796 119.971 119.070 0.175 0.000 2.319 404 H HA 0.062 4.614 4.556 -0.005 0.000 0.299 404 H C 2.879 178.247 175.328 0.066 0.000 1.092 404 H CA 1.739 57.970 56.048 0.305 0.000 1.302 404 H CB -0.201 29.712 29.762 0.252 0.000 1.373 404 H HN 0.378 nan 8.280 nan 0.000 0.497 405 A N -0.339 122.481 122.820 0.001 0.000 1.877 405 A HA -0.209 4.107 4.320 -0.006 0.000 0.216 405 A C 2.436 179.897 177.584 -0.205 0.000 1.186 405 A CA 2.231 54.172 52.037 -0.159 0.000 0.620 405 A CB -0.950 17.909 19.000 -0.234 0.000 0.822 405 A HN 0.486 nan 8.150 nan 0.000 0.443 406 T N -0.439 113.976 114.554 -0.232 0.000 2.737 406 T HA -0.086 4.261 4.350 -0.006 0.000 0.265 406 T C 1.568 176.142 174.700 -0.210 0.000 1.038 406 T CA 1.493 63.438 62.100 -0.259 0.000 1.144 406 T CB -0.434 68.253 68.868 -0.303 0.000 0.866 406 T HN 0.335 nan 8.240 nan 0.000 0.434 407 F N 1.869 121.727 119.950 -0.153 0.000 2.095 407 F HA 0.027 4.550 4.527 -0.006 0.000 0.298 407 F C 2.740 178.205 175.800 -0.559 0.000 1.104 407 F CA 0.854 58.698 58.000 -0.260 0.000 1.232 407 F CB -1.395 37.549 39.000 -0.093 0.000 0.987 407 F HN 0.238 nan 8.300 nan 0.000 0.475 408 G N -0.554 108.017 108.800 -0.382 0.000 2.421 408 G HA2 -0.168 3.789 3.960 -0.006 0.000 0.216 408 G HA3 -0.168 3.789 3.960 -0.006 0.000 0.216 408 G C 2.078 176.796 174.900 -0.304 0.000 1.171 408 G CA 0.894 45.689 45.100 -0.509 0.000 0.775 408 G HN 0.551 nan 8.290 nan 0.000 0.543 409 G N 1.131 109.780 108.800 -0.251 0.000 2.446 409 G HA2 0.011 3.968 3.960 -0.006 0.000 0.217 409 G HA3 0.011 3.968 3.960 -0.006 0.000 0.217 409 G C 2.057 176.847 174.900 -0.185 0.000 1.168 409 G CA 1.709 46.675 45.100 -0.223 0.000 0.771 409 G HN 0.665 nan 8.290 nan 0.000 0.551 410 A N 0.062 122.760 122.820 -0.204 0.000 1.845 410 A HA 0.079 4.395 4.320 -0.006 0.000 0.215 410 A C 2.634 180.082 177.584 -0.225 0.000 1.195 410 A CA 1.944 53.879 52.037 -0.170 0.000 0.616 410 A CB -0.851 18.073 19.000 -0.127 0.000 0.832 410 A HN 0.266 nan 8.150 nan 0.000 0.443 411 V N -0.994 118.682 119.914 -0.396 0.000 2.255 411 V HA -0.263 3.854 4.120 -0.006 0.000 0.247 411 V C 2.353 178.126 176.094 -0.535 0.000 1.051 411 V CA 2.277 64.232 62.300 -0.575 0.000 1.018 411 V CB -1.005 30.231 31.823 -0.979 0.000 0.641 411 V HN 0.558 nan 8.190 nan 0.000 0.445 412 F N -0.228 119.608 119.950 -0.190 0.000 2.456 412 F HA -0.027 4.497 4.527 -0.006 0.000 0.298 412 F C 2.396 178.168 175.800 -0.047 0.000 1.104 412 F CA 1.136 59.060 58.000 -0.126 0.000 1.435 412 F CB -0.686 38.215 39.000 -0.164 0.000 1.078 412 F HN 0.171 nan 8.300 nan 0.000 0.546 413 Q N 0.173 120.015 119.800 0.071 0.000 2.187 413 Q HA -0.140 4.196 4.340 -0.006 0.000 0.199 413 Q C 2.081 178.093 176.000 0.020 0.000 0.957 413 Q CA 1.311 57.165 55.803 0.084 0.000 0.857 413 Q CB -0.322 28.447 28.738 0.052 0.000 0.929 413 Q HN 0.298 nan 8.270 nan 0.000 0.453 414 M N -0.884 118.695 119.600 -0.034 0.000 2.117 414 M HA -0.078 4.399 4.480 -0.006 0.000 0.262 414 M C 1.699 177.993 176.300 -0.010 0.000 1.065 414 M CA 1.348 56.615 55.300 -0.055 0.000 1.114 414 M CB -0.471 32.086 32.600 -0.072 0.000 1.361 414 M HN 0.119 nan 8.290 nan 0.000 0.408 415 V N 0.080 120.025 119.914 0.053 0.000 2.343 415 V HA -0.285 3.831 4.120 -0.006 0.000 0.247 415 V C 2.408 178.708 176.094 0.344 0.000 1.051 415 V CA 2.028 64.457 62.300 0.216 0.000 1.036 415 V CB -0.680 31.281 31.823 0.230 0.000 0.654 415 V HN 0.466 nan 8.190 nan 0.000 0.451 416 R N -0.543 120.109 120.500 0.253 0.000 2.081 416 R HA -0.090 4.247 4.340 -0.006 0.000 0.235 416 R C 2.567 179.070 176.300 0.338 0.000 1.131 416 R CA 1.125 57.447 56.100 0.371 0.000 0.960 416 R CB -0.305 30.153 30.300 0.264 0.000 0.856 416 R HN 0.344 nan 8.270 nan 0.000 0.436 417 R N -0.325 120.167 120.500 -0.013 0.000 2.081 417 R HA -0.145 4.192 4.340 -0.006 0.000 0.235 417 R C 2.016 178.058 176.300 -0.431 0.000 1.131 417 R CA 1.353 57.188 56.100 -0.441 0.000 0.960 417 R CB -0.764 28.854 30.300 -1.136 0.000 0.856 417 R HN 0.348 nan 8.270 nan 0.000 0.436 418 Y N -0.127 119.975 120.300 -0.330 0.000 2.242 418 Y HA -0.196 4.350 4.550 -0.006 0.000 0.291 418 Y C 1.291 177.063 175.900 -0.212 0.000 1.137 418 Y CA 1.452 59.450 58.100 -0.170 0.000 1.181 418 Y CB -0.045 38.307 38.460 -0.181 0.000 0.989 418 Y HN -0.018 nan 8.280 nan 0.000 0.527 419 Y N -0.777 119.611 120.300 0.146 0.000 2.457 419 Y HA 0.119 4.667 4.550 -0.004 0.000 0.263 419 Y C 0.671 176.521 175.900 -0.085 0.000 1.164 419 Y CA -0.305 57.841 58.100 0.077 0.000 1.274 419 Y CB -0.310 38.260 38.460 0.183 0.000 1.097 419 Y HN -0.057 nan 8.280 nan 0.000 0.523 420 N N 1.009 119.616 118.700 -0.154 0.000 2.440 420 N HA 0.131 4.868 4.740 -0.006 0.000 0.265 420 N C 1.124 176.316 175.510 -0.529 0.000 1.239 420 N CA 1.543 54.096 53.050 -0.830 0.000 0.909 420 N CB 0.652 38.624 38.487 -0.858 0.000 1.066 420 N HN 0.576 nan 8.380 nan 0.000 0.474 421 G N 3.244 111.718 108.800 -0.544 0.000 2.217 421 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.246 421 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.246 421 G C 1.034 175.847 174.900 -0.144 0.000 0.990 421 G CA 0.530 45.459 45.100 -0.284 0.000 0.627 421 G HN 0.642 nan 8.290 nan 0.000 0.522 422 R N -0.448 119.992 120.500 -0.100 0.000 2.142 422 R HA 0.446 4.783 4.340 -0.006 0.000 0.204 422 R C 2.139 178.484 176.300 0.075 0.000 1.059 422 R CA 1.229 57.339 56.100 0.017 0.000 1.055 422 R CB 0.181 30.516 30.300 0.059 0.000 0.976 422 R HN 0.331 nan 8.270 nan 0.000 0.483 423 V N -0.293 119.670 119.914 0.082 0.000 3.431 423 V HA 0.383 4.499 4.120 -0.006 0.000 0.253 423 V C 0.739 176.912 176.094 0.132 0.000 1.184 423 V CA 0.888 63.216 62.300 0.046 0.000 1.104 423 V CB 1.059 32.773 31.823 -0.183 0.000 0.799 423 V HN 0.567 nan 8.190 nan 0.000 0.462 424 G N -0.126 108.761 108.800 0.146 0.000 2.341 424 G HA2 0.485 4.442 3.960 -0.006 0.000 0.299 424 G HA3 0.485 4.442 3.960 -0.006 0.000 0.299 424 G C -0.948 173.905 174.900 -0.078 0.000 1.274 424 G CA 0.255 45.461 45.100 0.176 0.000 0.853 424 G HN 0.146 nan 8.290 nan 0.000 0.493 425 T N -2.087 112.470 114.554 0.005 0.000 2.881 425 T HA 0.754 5.101 4.350 -0.006 0.000 0.290 425 T C -1.005 173.706 174.700 0.019 0.000 1.000 425 T CA -0.438 61.523 62.100 -0.232 0.000 0.978 425 T CB 1.586 70.368 68.868 -0.143 0.000 0.997 425 T HN 1.822 nan 8.240 nan 0.000 0.443 426 W N 0.162 121.421 121.300 -0.068 0.000 3.066 426 W HA 0.789 5.446 4.660 -0.005 0.000 0.330 426 W C -1.505 174.955 176.519 -0.098 0.000 1.253 426 W CA -1.327 55.959 57.345 -0.098 0.000 1.187 426 W CB 0.700 30.079 29.460 -0.136 0.000 1.434 426 W HN 0.551 nan 8.180 nan 0.000 0.572 427 K N 1.814 122.297 120.400 0.140 0.000 2.350 427 K HA 0.105 4.422 4.320 -0.006 0.000 0.279 427 K C 0.821 177.515 176.600 0.155 0.000 1.027 427 K CA 0.090 56.411 56.287 0.056 0.000 0.969 427 K CB 0.410 32.917 32.500 0.013 0.000 0.954 427 K HN 0.447 nan 8.250 nan 0.000 0.474 428 D N 1.648 122.106 120.400 0.097 0.000 2.389 428 D HA -0.150 4.487 4.640 -0.006 0.000 0.221 428 D C 0.229 176.595 176.300 0.109 0.000 0.974 428 D CA 1.080 55.168 54.000 0.146 0.000 0.923 428 D CB 0.206 41.047 40.800 0.070 0.000 0.892 428 D HN 0.606 nan 8.370 nan 0.000 0.518 429 D N -0.528 119.891 120.400 0.031 0.000 2.479 429 D HA 0.048 4.684 4.640 -0.006 0.000 0.218 429 D C 0.202 176.340 176.300 -0.271 0.000 1.177 429 D CA -0.095 53.907 54.000 0.003 0.000 0.830 429 D CB 0.298 41.147 40.800 0.082 0.000 1.014 429 D HN 0.092 nan 8.370 nan 0.000 0.503 430 E N 1.276 121.227 120.200 -0.414 0.000 2.299 430 E HA 0.372 4.719 4.350 -0.006 0.000 0.265 430 E C -2.626 173.362 176.600 -1.020 0.000 0.911 430 E CA -2.406 53.606 56.400 -0.646 0.000 0.789 430 E CB 2.114 31.648 29.700 -0.278 0.000 1.246 430 E HN -0.051 nan 8.360 nan 0.000 0.427 431 P HA -0.114 nan 4.420 nan 0.000 0.264 431 P C -0.829 176.029 177.300 -0.737 0.000 1.183 431 P CA 0.524 62.994 63.100 -1.050 0.000 0.763 431 P CB 0.626 31.940 31.700 -0.644 0.000 0.807 432 D N 2.617 122.479 120.400 -0.896 0.000 2.539 432 D HA 0.092 4.729 4.640 -0.006 0.000 0.280 432 D C 0.410 176.321 176.300 -0.647 0.000 1.208 432 D CA -0.432 52.761 54.000 -1.345 0.000 1.088 432 D CB 0.515 40.069 40.800 -2.077 0.000 1.149 432 D HN 0.355 nan 8.370 nan 0.000 0.596 433 N N -0.590 117.770 118.700 -0.568 0.000 2.377 433 N HA 0.101 4.838 4.740 -0.006 0.000 0.259 433 N C -0.477 174.947 175.510 -0.144 0.000 1.332 433 N CA -0.375 52.562 53.050 -0.189 0.000 0.877 433 N CB -0.181 38.300 38.487 -0.009 0.000 1.299 433 N HN 0.371 nan 8.380 nan 0.000 0.501 434 I N 1.626 122.039 120.570 -0.262 0.000 2.349 434 I HA 0.237 4.403 4.170 -0.006 0.000 0.302 434 I C 0.604 176.714 176.117 -0.013 0.000 1.180 434 I CA -0.388 60.787 61.300 -0.209 0.000 1.405 434 I CB 0.032 37.872 38.000 -0.266 0.000 1.474 434 I HN 0.145 nan 8.210 nan 0.000 0.632 435 A N 8.052 130.956 122.820 0.140 0.000 2.293 435 A HA 0.875 5.192 4.320 -0.006 0.000 0.302 435 A C -0.206 177.521 177.584 0.239 0.000 1.119 435 A CA -0.464 51.673 52.037 0.166 0.000 0.823 435 A CB 0.788 19.929 19.000 0.234 0.000 1.097 435 A HN 0.745 nan 8.150 nan 0.000 0.491 436 I N -1.554 119.119 120.570 0.172 0.000 2.865 436 I HA 0.671 4.838 4.170 -0.006 0.000 0.302 436 I C -1.428 174.856 176.117 0.279 0.000 1.140 436 I CA -0.825 60.598 61.300 0.206 0.000 1.021 436 I CB 2.527 40.642 38.000 0.191 0.000 1.233 436 I HN 0.441 nan 8.210 nan 0.000 0.427 437 D N 4.866 125.419 120.400 0.255 0.000 2.477 437 D HA 0.471 5.108 4.640 -0.006 0.000 0.234 437 D C -0.180 176.225 176.300 0.176 0.000 1.048 437 D CA -0.515 53.639 54.000 0.258 0.000 0.959 437 D CB 2.340 43.251 40.800 0.185 0.000 1.408 437 D HN 0.838 nan 8.370 nan 0.000 0.496 438 M N 0.013 119.700 119.600 0.145 0.000 2.302 438 M HA -0.263 4.214 4.480 -0.006 0.000 0.200 438 M C -0.346 176.044 176.300 0.151 0.000 0.366 438 M CA 0.404 55.775 55.300 0.119 0.000 0.440 438 M CB -1.107 31.541 32.600 0.081 0.000 1.475 438 M HN 0.262 nan 8.290 nan 0.000 0.905 439 M N 1.242 120.972 119.600 0.216 0.000 2.084 439 M HA 0.569 5.045 4.480 -0.006 0.000 0.351 439 M C -0.732 175.772 176.300 0.340 0.000 1.240 439 M CA -0.024 55.448 55.300 0.287 0.000 1.083 439 M CB 0.536 33.382 32.600 0.410 0.000 1.593 439 M HN 0.258 nan 8.290 nan 0.000 0.463 440 I N 2.822 123.539 120.570 0.245 0.000 2.433 440 I HA 0.367 4.534 4.170 -0.006 0.000 0.292 440 I C -0.221 175.925 176.117 0.049 0.000 1.001 440 I CA -0.733 60.672 61.300 0.176 0.000 1.119 440 I CB 2.073 40.127 38.000 0.091 0.000 1.289 440 I HN 0.640 nan 8.210 nan 0.000 0.438 441 S N 3.937 119.488 115.700 -0.248 0.000 2.554 441 S HA 0.228 4.694 4.470 -0.006 0.000 0.278 441 S C 0.827 175.207 174.600 -0.367 0.000 1.242 441 S CA -0.454 57.354 58.200 -0.654 0.000 1.051 441 S CB 1.032 63.359 63.200 -1.456 0.000 0.986 441 S HN 0.671 nan 8.310 nan 0.000 0.502 442 E N 2.031 122.035 120.200 -0.325 0.000 2.472 442 E HA -0.063 4.284 4.350 -0.006 0.000 0.200 442 E C 1.097 177.461 176.600 -0.393 0.000 1.046 442 E CA 0.434 56.642 56.400 -0.320 0.000 0.871 442 E CB 0.176 29.680 29.700 -0.327 0.000 0.806 442 E HN 0.621 nan 8.360 nan 0.000 0.533 443 E N -0.089 119.838 120.200 -0.456 0.000 2.230 443 E HA -0.005 4.342 4.350 -0.006 0.000 0.192 443 E C 0.522 176.991 176.600 -0.218 0.000 0.987 443 E CA 0.640 56.826 56.400 -0.356 0.000 0.841 443 E CB 0.448 29.943 29.700 -0.341 0.000 0.783 443 E HN 0.241 nan 8.360 nan 0.000 0.481 444 L N 2.364 123.474 121.223 -0.189 0.000 2.502 444 L HA 0.214 4.551 4.340 -0.006 0.000 0.249 444 L C 0.157 176.993 176.870 -0.057 0.000 1.446 444 L CA -0.357 54.432 54.840 -0.085 0.000 0.887 444 L CB 0.518 42.569 42.059 -0.012 0.000 1.126 444 L HN -0.068 nan 8.230 nan 0.000 0.509 445 N N -0.202 118.453 118.700 -0.075 0.000 2.170 445 N HA 0.123 4.860 4.740 -0.006 0.000 0.222 445 N C 1.015 176.505 175.510 -0.034 0.000 1.218 445 N CA 0.312 53.332 53.050 -0.049 0.000 0.889 445 N CB 1.095 39.538 38.487 -0.073 0.000 1.083 445 N HN 0.374 nan 8.380 nan 0.000 0.520 446 G N -0.412 108.368 108.800 -0.034 0.000 2.155 446 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.257 446 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.257 446 G C 0.435 175.317 174.900 -0.031 0.000 0.983 446 G CA 0.746 45.831 45.100 -0.025 0.000 0.676 446 G HN 0.313 nan 8.290 nan 0.000 0.528 447 V N -0.490 119.397 119.914 -0.045 0.000 3.161 447 V HA 0.224 4.340 4.120 -0.006 0.000 0.221 447 V C 1.378 177.440 176.094 -0.055 0.000 1.296 447 V CA 0.601 62.875 62.300 -0.044 0.000 1.306 447 V CB -0.176 31.620 31.823 -0.045 0.000 1.171 447 V HN 0.323 nan 8.190 nan 0.000 0.513 448 N N 2.638 121.288 118.700 -0.082 0.000 2.415 448 N HA 0.291 5.028 4.740 -0.006 0.000 0.248 448 N C -0.035 175.424 175.510 -0.086 0.000 1.271 448 N CA 0.275 53.264 53.050 -0.102 0.000 0.913 448 N CB 0.497 38.889 38.487 -0.159 0.000 1.129 448 N HN 0.488 nan 8.380 nan 0.000 0.444 449 R N -0.454 119.997 120.500 -0.082 0.000 2.756 449 R HA 0.354 4.691 4.340 -0.006 0.000 0.273 449 R C -1.866 174.397 176.300 -0.060 0.000 1.030 449 R CA -0.684 55.379 56.100 -0.063 0.000 0.887 449 R CB 0.678 30.956 30.300 -0.038 0.000 1.274 449 R HN 0.275 nan 8.270 nan 0.000 0.461 450 D N 1.971 122.343 120.400 -0.046 0.000 2.412 450 D HA 0.337 4.974 4.640 -0.006 0.000 0.224 450 D C 0.142 176.431 176.300 -0.019 0.000 1.093 450 D CA -0.355 53.622 54.000 -0.038 0.000 0.850 450 D CB 1.358 42.134 40.800 -0.039 0.000 1.046 450 D HN 0.239 nan 8.370 nan 0.000 0.507 451 L N 1.721 122.941 121.223 -0.006 0.000 2.467 451 L HA 0.170 4.507 4.340 -0.006 0.000 0.270 451 L C 1.977 178.851 176.870 0.007 0.000 1.205 451 L CA -0.118 54.729 54.840 0.011 0.000 0.828 451 L CB 0.912 42.995 42.059 0.041 0.000 1.101 451 L HN 0.199 nan 8.230 nan 0.000 0.479 452 R N 0.444 120.947 120.500 0.007 0.000 2.254 452 R HA 0.034 4.371 4.340 -0.006 0.000 0.195 452 R C -0.084 176.220 176.300 0.006 0.000 0.957 452 R CA 0.209 56.311 56.100 0.003 0.000 1.024 452 R CB 0.243 30.542 30.300 -0.001 0.000 0.952 452 R HN 0.609 nan 8.270 nan 0.000 0.484 453 Q N 0.032 119.840 119.800 0.012 0.000 2.553 453 Q HA 0.443 4.779 4.340 -0.006 0.000 0.293 453 Q C -3.097 172.918 176.000 0.026 0.000 1.038 453 Q CA -2.995 52.815 55.803 0.012 0.000 0.777 453 Q CB 0.970 29.709 28.738 0.001 0.000 1.487 453 Q HN -0.277 nan 8.270 nan 0.000 0.426 454 P HA -0.044 nan 4.420 nan 0.000 0.265 454 P C -0.847 176.488 177.300 0.058 0.000 1.187 454 P CA 0.115 63.243 63.100 0.046 0.000 0.766 454 P CB -0.023 31.692 31.700 0.025 0.000 0.820 455 Y N 2.790 123.081 120.300 -0.016 0.000 2.712 455 Y HA 0.066 4.613 4.550 -0.006 0.000 0.333 455 Y C 0.255 176.144 175.900 -0.018 0.000 1.225 455 Y CA 0.083 58.171 58.100 -0.020 0.000 1.499 455 Y CB 0.025 38.471 38.460 -0.024 0.000 1.288 455 Y HN 0.270 nan 8.280 nan 0.000 0.575 456 D N 8.430 128.356 120.400 -0.791 0.000 2.441 456 D HA 0.271 4.907 4.640 -0.006 0.000 0.231 456 D C -2.129 173.556 176.300 -1.024 0.000 1.073 456 D CA -2.579 51.022 54.000 -0.666 0.000 0.850 456 D CB 1.557 42.167 40.800 -0.317 0.000 1.062 456 D HN 0.396 nan 8.370 nan 0.000 0.524 457 P HA -0.038 nan 4.420 nan 0.000 0.242 457 P C 0.806 178.002 177.300 -0.174 0.000 1.197 457 P CA 0.619 63.465 63.100 -0.423 0.000 0.765 457 P CB 0.114 31.737 31.700 -0.127 0.000 0.936 458 T N -4.197 110.248 114.554 -0.182 0.000 3.040 458 T HA 0.490 4.837 4.350 -0.006 0.000 0.250 458 T C 0.769 175.420 174.700 -0.081 0.000 1.058 458 T CA -0.212 61.830 62.100 -0.096 0.000 0.988 458 T CB 0.026 68.845 68.868 -0.081 0.000 0.993 458 T HN 0.045 nan 8.240 nan 0.000 0.519 459 A N 2.593 125.346 122.820 -0.112 0.000 2.374 459 A HA 0.795 5.111 4.320 -0.006 0.000 0.317 459 A C -2.895 174.671 177.584 -0.030 0.000 1.094 459 A CA -2.292 49.704 52.037 -0.068 0.000 0.765 459 A CB 1.323 20.276 19.000 -0.078 0.000 1.268 459 A HN 0.171 nan 8.150 nan 0.000 0.438 460 P HA 0.083 nan 4.420 nan 0.000 0.271 460 P C 0.799 178.125 177.300 0.043 0.000 1.218 460 P CA -0.199 62.917 63.100 0.027 0.000 0.780 460 P CB 0.784 32.491 31.700 0.012 0.000 0.901 461 I N 2.663 123.279 120.570 0.076 0.000 2.315 461 I HA -0.281 3.886 4.170 -0.006 0.000 0.251 461 I C 1.814 177.951 176.117 0.033 0.000 1.125 461 I CA 1.827 63.175 61.300 0.080 0.000 1.392 461 I CB -0.713 37.318 38.000 0.051 0.000 1.065 461 I HN 0.350 nan 8.210 nan 0.000 0.424 462 E N 0.070 120.279 120.200 0.015 0.000 2.265 462 E HA -0.169 4.178 4.350 -0.006 0.000 0.196 462 E C 1.158 177.758 176.600 0.001 0.000 0.996 462 E CA 1.187 57.589 56.400 0.003 0.000 0.832 462 E CB -0.186 29.512 29.700 -0.003 0.000 0.756 462 E HN 0.493 nan 8.360 nan 0.000 0.491 463 D N 0.246 120.647 120.400 0.002 0.000 2.342 463 D HA 0.036 4.672 4.640 -0.006 0.000 0.221 463 D C -0.338 175.958 176.300 -0.006 0.000 1.101 463 D CA 0.234 54.231 54.000 -0.005 0.000 0.837 463 D CB 0.192 40.986 40.800 -0.011 0.000 0.938 463 D HN 0.213 nan 8.370 nan 0.000 0.508 464 Q N 1.036 120.839 119.800 0.003 0.000 2.333 464 Q HA 0.370 4.707 4.340 -0.006 0.000 0.265 464 Q C -2.540 173.464 176.000 0.007 0.000 0.989 464 Q CA -1.995 53.812 55.803 0.006 0.000 0.842 464 Q CB 2.101 30.855 28.738 0.026 0.000 1.262 464 Q HN -0.118 nan 8.270 nan 0.000 0.451 465 P HA 0.147 nan 4.420 nan 0.000 0.265 465 P C -0.307 176.994 177.300 0.001 0.000 1.193 465 P CA 0.291 63.391 63.100 -0.001 0.000 0.765 465 P CB 0.708 32.406 31.700 -0.004 0.000 0.823 466 G N 1.772 110.570 108.800 -0.003 0.000 2.313 466 G HA2 0.295 4.251 3.960 -0.006 0.000 0.296 466 G HA3 0.295 4.251 3.960 -0.006 0.000 0.296 466 G C -1.613 173.279 174.900 -0.012 0.000 1.356 466 G CA -0.802 44.294 45.100 -0.006 0.000 0.833 466 G HN 0.372 nan 8.290 nan 0.000 0.552 467 I N 1.358 121.918 120.570 -0.017 0.000 2.337 467 I HA 0.257 4.424 4.170 -0.006 0.000 0.291 467 I C 0.524 176.625 176.117 -0.026 0.000 1.046 467 I CA -0.693 60.595 61.300 -0.020 0.000 1.324 467 I CB 1.258 39.245 38.000 -0.021 0.000 1.409 467 I HN 0.148 nan 8.210 nan 0.000 0.494 468 V N 7.250 127.150 119.914 -0.023 0.000 2.572 468 V HA 0.122 4.238 4.120 -0.006 0.000 0.291 468 V C 0.849 176.924 176.094 -0.032 0.000 1.039 468 V CA -0.593 61.690 62.300 -0.028 0.000 1.055 468 V CB 0.297 32.107 31.823 -0.022 0.000 0.969 468 V HN 0.610 nan 8.190 nan 0.000 0.482 469 R N 2.784 123.257 120.500 -0.044 0.000 2.442 469 R HA 0.205 4.542 4.340 -0.006 0.000 0.291 469 R C 0.311 176.593 176.300 -0.031 0.000 1.069 469 R CA -0.119 55.953 56.100 -0.047 0.000 1.022 469 R CB 0.288 30.544 30.300 -0.074 0.000 0.976 469 R HN 0.734 nan 8.270 nan 0.000 0.443 470 T N 3.536 118.081 114.554 -0.016 0.000 2.934 470 T HA -0.033 4.313 4.350 -0.006 0.000 0.306 470 T C 0.837 175.544 174.700 0.011 0.000 1.042 470 T CA 0.216 62.318 62.100 0.003 0.000 1.145 470 T CB 0.431 69.310 68.868 0.019 0.000 0.982 470 T HN 0.279 nan 8.240 nan 0.000 0.544 471 R N 3.391 123.902 120.500 0.017 0.000 2.248 471 R HA 0.356 4.693 4.340 -0.006 0.000 0.328 471 R C -0.715 175.621 176.300 0.060 0.000 1.067 471 R CA -0.217 55.899 56.100 0.027 0.000 0.924 471 R CB 0.001 30.312 30.300 0.017 0.000 1.013 471 R HN 0.601 nan 8.270 nan 0.000 0.454 472 I N 5.410 126.035 120.570 0.091 0.000 2.389 472 I HA 0.225 4.391 4.170 -0.006 0.000 0.288 472 I C -0.585 175.630 176.117 0.163 0.000 0.999 472 I CA -1.108 60.275 61.300 0.139 0.000 1.129 472 I CB 2.098 40.201 38.000 0.172 0.000 1.288 472 I HN 0.303 nan 8.210 nan 0.000 0.444 473 V N 6.912 126.902 119.914 0.127 0.000 2.350 473 V HA 0.453 4.570 4.120 -0.006 0.000 0.276 473 V C 0.277 176.427 176.094 0.094 0.000 1.028 473 V CA -0.675 61.697 62.300 0.119 0.000 0.860 473 V CB 1.039 32.909 31.823 0.077 0.000 0.990 473 V HN 0.618 nan 8.190 nan 0.000 0.453 474 R N 2.225 122.779 120.500 0.091 0.000 2.720 474 R HA 0.605 4.942 4.340 -0.006 0.000 0.272 474 R C -0.817 175.432 176.300 -0.085 0.000 0.991 474 R CA -0.897 55.143 56.100 -0.100 0.000 1.010 474 R CB 1.970 32.038 30.300 -0.386 0.000 1.141 474 R HN 0.901 nan 8.270 nan 0.000 0.494 475 H N 0.140 118.993 119.070 -0.362 0.000 2.717 475 H HA 0.558 5.111 4.556 -0.006 0.000 0.366 475 H C -1.564 173.513 175.328 -0.418 0.000 1.132 475 H CA -0.526 55.399 56.048 -0.205 0.000 1.180 475 H CB 0.891 30.595 29.762 -0.096 0.000 1.678 475 H HN 0.357 nan 8.280 nan 0.000 0.537 476 F N 2.290 121.817 119.950 -0.706 0.000 2.551 476 F HA 0.240 4.764 4.527 -0.005 0.000 0.316 476 F C 0.671 176.085 175.800 -0.643 0.000 1.089 476 F CA -0.739 56.969 58.000 -0.487 0.000 0.915 476 F CB 2.176 41.069 39.000 -0.178 0.000 1.186 476 F HN 0.606 nan 8.300 nan 0.000 0.456 477 D N 0.388 120.701 120.400 -0.145 0.000 2.333 477 D HA 0.045 4.682 4.640 -0.006 0.000 0.208 477 D C 0.220 176.517 176.300 -0.005 0.000 0.984 477 D CA 0.884 54.865 54.000 -0.031 0.000 0.873 477 D CB 0.453 41.288 40.800 0.058 0.000 0.935 477 D HN 0.448 nan 8.370 nan 0.000 0.521 478 S N -1.696 114.000 115.700 -0.006 0.000 2.615 478 S HA 0.548 5.014 4.470 -0.006 0.000 0.268 478 S C 0.462 174.997 174.600 -0.110 0.000 1.146 478 S CA -0.330 57.825 58.200 -0.075 0.000 0.818 478 S CB 1.565 64.711 63.200 -0.091 0.000 1.111 478 S HN -0.089 nan 8.310 nan 0.000 0.465 479 A N 0.346 123.074 122.820 -0.155 0.000 2.066 479 A HA 0.108 4.425 4.320 -0.006 0.000 0.218 479 A C 1.545 179.062 177.584 -0.111 0.000 1.157 479 A CA 0.763 52.675 52.037 -0.208 0.000 0.670 479 A CB -0.899 18.068 19.000 -0.056 0.000 0.804 479 A HN 0.874 nan 8.150 nan 0.000 0.453 480 W N 0.609 121.771 121.300 -0.231 0.000 2.381 480 W HA -0.155 4.501 4.660 -0.006 0.000 0.301 480 W C 1.978 178.447 176.519 -0.084 0.000 1.205 480 W CA 1.688 58.952 57.345 -0.135 0.000 1.285 480 W CB 0.029 29.398 29.460 -0.151 0.000 1.133 480 W HN 0.618 nan 8.180 nan 0.000 0.521 481 E N 0.490 120.732 120.200 0.071 0.000 2.047 481 E HA -0.233 4.114 4.350 -0.006 0.000 0.191 481 E C 2.374 178.918 176.600 -0.094 0.000 0.987 481 E CA 1.491 57.936 56.400 0.075 0.000 0.799 481 E CB -0.583 29.225 29.700 0.180 0.000 0.752 481 E HN 0.230 nan 8.360 nan 0.000 0.449 482 L N 0.507 121.504 121.223 -0.376 0.000 2.013 482 L HA -0.248 4.088 4.340 -0.006 0.000 0.212 482 L C 2.909 179.308 176.870 -0.785 0.000 1.073 482 L CA 1.673 56.053 54.840 -0.766 0.000 0.753 482 L CB -0.489 40.778 42.059 -1.320 0.000 0.890 482 L HN 0.366 nan 8.230 nan 0.000 0.432 483 M N -0.939 118.310 119.600 -0.586 0.000 2.080 483 M HA -0.289 4.187 4.480 -0.006 0.000 0.260 483 M C 2.334 178.425 176.300 -0.348 0.000 1.068 483 M CA 2.044 57.138 55.300 -0.343 0.000 1.109 483 M CB -0.186 32.269 32.600 -0.241 0.000 1.342 483 M HN 0.204 nan 8.290 nan 0.000 0.405 484 F N 0.955 120.649 119.950 -0.427 0.000 2.051 484 F HA -0.205 4.318 4.527 -0.006 0.000 0.296 484 F C 2.301 177.885 175.800 -0.360 0.000 1.122 484 F CA 2.304 60.102 58.000 -0.337 0.000 1.201 484 F CB -0.740 38.094 39.000 -0.277 0.000 0.978 484 F HN 0.264 nan 8.300 nan 0.000 0.472 485 E N -0.070 119.807 120.200 -0.538 0.000 2.110 485 E HA -0.309 4.037 4.350 -0.006 0.000 0.193 485 E C 2.037 178.101 176.600 -0.893 0.000 0.988 485 E CA 1.361 57.401 56.400 -0.601 0.000 0.804 485 E CB -0.395 29.279 29.700 -0.042 0.000 0.745 485 E HN 0.495 nan 8.360 nan 0.000 0.458 486 N N 0.204 118.118 118.700 -1.311 0.000 2.149 486 N HA -0.175 4.562 4.740 -0.006 0.000 0.188 486 N C 1.533 176.694 175.510 -0.582 0.000 1.019 486 N CA 1.737 53.956 53.050 -1.384 0.000 0.857 486 N CB -0.180 37.620 38.487 -1.146 0.000 0.997 486 N HN 0.216 nan 8.380 nan 0.000 0.426 487 A N 1.021 123.518 122.820 -0.538 0.000 1.854 487 A HA -0.020 4.297 4.320 -0.006 0.000 0.214 487 A C 2.274 179.585 177.584 -0.454 0.000 1.192 487 A CA 1.447 53.246 52.037 -0.397 0.000 0.611 487 A CB -1.036 17.752 19.000 -0.353 0.000 0.832 487 A HN 0.557 nan 8.150 nan 0.000 0.442 488 I N -0.850 119.305 120.570 -0.691 0.000 2.756 488 I HA -0.132 4.035 4.170 -0.006 0.000 0.262 488 I C 2.170 177.783 176.117 -0.840 0.000 1.225 488 I CA 1.660 62.472 61.300 -0.814 0.000 1.472 488 I CB -0.528 36.733 38.000 -1.231 0.000 1.094 488 I HN 0.320 nan 8.210 nan 0.000 0.454 489 S N 2.036 117.427 115.700 -0.514 0.000 2.400 489 S HA -0.157 4.310 4.470 -0.006 0.000 0.232 489 S C 2.065 176.575 174.600 -0.150 0.000 1.025 489 S CA 0.755 58.848 58.200 -0.177 0.000 0.993 489 S CB -0.478 62.775 63.200 0.087 0.000 0.808 489 S HN 0.495 nan 8.310 nan 0.000 0.478 490 R N 1.058 121.443 120.500 -0.193 0.000 2.189 490 R HA 0.276 4.613 4.340 -0.006 0.000 0.218 490 R C 2.147 178.391 176.300 -0.094 0.000 1.074 490 R CA 0.784 56.830 56.100 -0.090 0.000 0.991 490 R CB -1.023 29.307 30.300 0.050 0.000 0.883 490 R HN 0.544 nan 8.270 nan 0.000 0.457 491 I N -0.008 120.430 120.570 -0.221 0.000 2.353 491 I HA -0.185 3.982 4.170 -0.006 0.000 0.248 491 I C 1.543 177.641 176.117 -0.032 0.000 1.119 491 I CA 0.910 62.108 61.300 -0.171 0.000 1.417 491 I CB -0.241 37.605 38.000 -0.258 0.000 1.078 491 I HN -0.076 nan 8.210 nan 0.000 0.421 492 F N 0.751 120.697 119.950 -0.007 0.000 2.234 492 F HA -0.111 4.412 4.527 -0.006 0.000 0.299 492 F C 2.203 177.987 175.800 -0.027 0.000 1.087 492 F CA 1.038 59.035 58.000 -0.006 0.000 1.340 492 F CB -0.952 38.025 39.000 -0.038 0.000 1.031 492 F HN -0.001 nan 8.300 nan 0.000 0.500 493 L N -0.969 120.320 121.223 0.109 0.000 2.418 493 L HA 0.157 4.494 4.340 -0.006 0.000 0.218 493 L C 1.801 178.638 176.870 -0.055 0.000 1.125 493 L CA 0.817 55.660 54.840 0.005 0.000 0.835 493 L CB -0.842 41.193 42.059 -0.039 0.000 0.953 493 L HN 0.369 nan 8.230 nan 0.000 0.454 494 G N 0.317 109.100 108.800 -0.027 0.000 2.147 494 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.244 494 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.244 494 G C 0.722 175.525 174.900 -0.161 0.000 1.005 494 G CA 0.443 45.523 45.100 -0.034 0.000 0.713 494 G HN 0.313 nan 8.290 nan 0.000 0.515 495 V N -4.149 115.635 119.914 -0.218 0.000 3.660 495 V HA 0.479 4.596 4.120 -0.006 0.000 0.276 495 V C 0.699 176.449 176.094 -0.574 0.000 1.317 495 V CA 0.599 62.676 62.300 -0.372 0.000 1.097 495 V CB 0.026 31.626 31.823 -0.371 0.000 0.863 495 V HN 0.412 nan 8.190 nan 0.000 0.438 496 H N -1.281 117.662 119.070 -0.211 0.000 2.851 496 H HA 0.417 4.969 4.556 -0.006 0.000 0.372 496 H C -1.425 173.745 175.328 -0.264 0.000 1.158 496 H CA -1.182 54.755 56.048 -0.186 0.000 1.159 496 H CB 1.381 31.089 29.762 -0.090 0.000 1.757 496 H HN 0.362 nan 8.280 nan 0.000 0.546 497 W N 2.672 123.931 121.300 -0.068 0.000 2.129 497 W HA 0.177 4.834 4.660 -0.006 0.000 0.349 497 W C 2.027 178.298 176.519 -0.413 0.000 1.279 497 W CA -0.589 56.520 57.345 -0.394 0.000 1.306 497 W CB 0.986 29.843 29.460 -1.004 0.000 1.140 497 W HN 0.654 nan 8.180 nan 0.000 0.613 498 R N 0.625 121.047 120.500 -0.131 0.000 2.105 498 R HA -0.214 4.123 4.340 -0.006 0.000 0.239 498 R C 1.438 177.732 176.300 -0.009 0.000 1.135 498 R CA 1.925 57.992 56.100 -0.055 0.000 0.967 498 R CB -1.192 29.109 30.300 0.002 0.000 0.861 498 R HN 0.618 nan 8.270 nan 0.000 0.442 499 F N 0.652 120.700 119.950 0.164 0.000 2.802 499 F HA 0.235 4.759 4.527 -0.006 0.000 0.300 499 F C 0.805 176.726 175.800 0.201 0.000 1.168 499 F CA -0.160 57.914 58.000 0.122 0.000 1.433 499 F CB -0.223 38.789 39.000 0.020 0.000 1.115 499 F HN -0.166 nan 8.300 nan 0.000 0.582 500 D N 1.144 121.646 120.400 0.171 0.000 2.277 500 D HA 0.042 4.678 4.640 -0.006 0.000 0.208 500 D C 2.231 178.478 176.300 -0.088 0.000 0.962 500 D CA 1.208 55.287 54.000 0.131 0.000 0.865 500 D CB -0.040 40.824 40.800 0.107 0.000 0.939 500 D HN 0.414 nan 8.370 nan 0.000 0.510 501 A N 0.221 123.002 122.820 -0.066 0.000 1.862 501 A HA 0.562 4.878 4.320 -0.006 0.000 0.211 501 A C 1.071 178.610 177.584 -0.075 0.000 1.220 501 A CA 1.273 53.236 52.037 -0.122 0.000 0.616 501 A CB 0.122 19.051 19.000 -0.118 0.000 0.878 501 A HN 0.231 nan 8.150 nan 0.000 0.453 502 A N -2.734 120.110 122.820 0.039 0.000 2.540 502 A HA 0.641 4.958 4.320 -0.006 0.000 0.291 502 A C -0.229 177.450 177.584 0.158 0.000 1.083 502 A CA -0.165 51.934 52.037 0.103 0.000 0.650 502 A CB -0.345 18.785 19.000 0.217 0.000 1.292 502 A HN 1.685 nan 8.150 nan 0.000 0.435 503 A N 0.089 123.008 122.820 0.166 0.000 2.546 503 A HA 0.498 4.815 4.320 -0.006 0.000 0.243 503 A C 1.474 179.105 177.584 0.077 0.000 1.063 503 A CA 0.704 52.822 52.037 0.134 0.000 0.757 503 A CB -0.352 18.720 19.000 0.120 0.000 0.991 503 A HN 2.335 nan 8.150 nan 0.000 0.503 504 A N 2.576 125.416 122.820 0.033 0.000 1.986 504 A HA -0.185 4.132 4.320 -0.006 0.000 0.220 504 A C 2.181 179.547 177.584 -0.364 0.000 1.171 504 A CA 1.804 53.721 52.037 -0.200 0.000 0.640 504 A CB -0.378 18.478 19.000 -0.239 0.000 0.811 504 A HN 0.907 nan 8.150 nan 0.000 0.451 505 R N -0.642 119.818 120.500 -0.066 0.000 2.148 505 R HA -0.127 4.209 4.340 -0.006 0.000 0.227 505 R C 0.753 177.069 176.300 0.027 0.000 1.103 505 R CA 1.506 57.653 56.100 0.079 0.000 0.983 505 R CB -0.132 30.267 30.300 0.166 0.000 0.874 505 R HN 0.480 nan 8.270 nan 0.000 0.451 506 D N -0.283 120.122 120.400 0.009 0.000 2.305 506 D HA -0.046 4.591 4.640 -0.006 0.000 0.206 506 D C 1.642 177.905 176.300 -0.063 0.000 0.974 506 D CA 0.861 54.846 54.000 -0.024 0.000 0.871 506 D CB 0.274 41.071 40.800 -0.005 0.000 0.947 506 D HN 0.478 nan 8.370 nan 0.000 0.516 507 I N -3.139 117.426 120.570 -0.009 0.000 4.139 507 I HA 0.200 4.366 4.170 -0.006 0.000 0.320 507 I C 0.440 176.602 176.117 0.075 0.000 1.290 507 I CA -0.099 61.254 61.300 0.089 0.000 1.253 507 I CB 0.337 38.530 38.000 0.323 0.000 1.122 507 I HN -0.267 nan 8.210 nan 0.000 0.421 508 L N 1.791 122.937 121.223 -0.128 0.000 2.332 508 L HA 0.501 4.837 4.340 -0.006 0.000 0.269 508 L C -0.229 176.642 176.870 0.001 0.000 1.016 508 L CA -1.099 53.621 54.840 -0.199 0.000 0.809 508 L CB 1.981 43.713 42.059 -0.544 0.000 1.280 508 L HN -0.055 nan 8.230 nan 0.000 0.447 509 I N 3.287 123.909 120.570 0.087 0.000 2.352 509 I HA 0.228 4.394 4.170 -0.006 0.000 0.290 509 I C -1.944 174.351 176.117 0.297 0.000 1.036 509 I CA -1.929 59.464 61.300 0.154 0.000 1.336 509 I CB 0.727 38.781 38.000 0.091 0.000 1.407 509 I HN 0.257 nan 8.210 nan 0.000 0.497 510 P HA 0.239 nan 4.420 nan 0.000 0.276 510 P C -0.245 177.037 177.300 -0.030 0.000 1.252 510 P CA -0.052 63.092 63.100 0.073 0.000 0.802 510 P CB 1.331 33.066 31.700 0.058 0.000 1.035 511 T N -3.824 110.647 114.554 -0.139 0.000 2.804 511 T HA 0.328 4.674 4.350 -0.006 0.000 0.272 511 T C 1.409 176.057 174.700 -0.088 0.000 0.986 511 T CA 0.053 62.100 62.100 -0.087 0.000 0.999 511 T CB -0.172 68.642 68.868 -0.090 0.000 1.307 511 T HN 0.438 nan 8.240 nan 0.000 0.586 512 T N -1.163 113.354 114.554 -0.061 0.000 2.951 512 T HA 0.101 4.447 4.350 -0.006 0.000 0.268 512 T C 0.898 175.560 174.700 -0.064 0.000 1.073 512 T CA 0.616 62.686 62.100 -0.050 0.000 1.134 512 T CB -0.831 68.018 68.868 -0.031 0.000 0.884 512 T HN 0.670 nan 8.240 nan 0.000 0.479 513 T N 2.734 117.239 114.554 -0.082 0.000 2.780 513 T HA 0.306 4.652 4.350 -0.006 0.000 0.294 513 T C -0.104 174.513 174.700 -0.138 0.000 0.949 513 T CA -0.673 61.376 62.100 -0.086 0.000 1.074 513 T CB 1.458 70.283 68.868 -0.072 0.000 0.910 513 T HN 0.290 nan 8.240 nan 0.000 0.501 514 K N 2.445 122.781 120.400 -0.106 0.000 2.401 514 K HA 0.009 4.326 4.320 -0.006 0.000 0.278 514 K C 0.065 176.581 176.600 -0.140 0.000 1.018 514 K CA -0.032 56.183 56.287 -0.121 0.000 0.981 514 K CB 0.241 32.705 32.500 -0.061 0.000 0.933 514 K HN 0.642 nan 8.250 nan 0.000 0.477 515 D N 0.481 120.760 120.400 -0.202 0.000 2.946 515 D HA -0.154 4.482 4.640 -0.006 0.000 0.202 515 D C -0.767 175.423 176.300 -0.183 0.000 1.068 515 D CA 0.839 54.775 54.000 -0.107 0.000 1.011 515 D CB -0.998 39.816 40.800 0.023 0.000 1.105 515 D HN 0.212 nan 8.370 nan 0.000 0.425 516 V N 1.327 121.006 119.914 -0.391 0.000 2.409 516 V HA 0.422 4.539 4.120 -0.006 0.000 0.291 516 V C -0.020 175.779 176.094 -0.493 0.000 1.020 516 V CA -0.692 61.457 62.300 -0.251 0.000 0.848 516 V CB 1.247 32.998 31.823 -0.119 0.000 0.990 516 V HN -0.039 nan 8.190 nan 0.000 0.430 517 Y N 1.983 122.285 120.300 0.003 0.000 2.534 517 Y HA 0.724 5.271 4.550 -0.006 0.000 0.329 517 Y C 0.769 176.656 175.900 -0.021 0.000 1.154 517 Y CA -0.694 57.398 58.100 -0.014 0.000 1.192 517 Y CB 1.224 39.666 38.460 -0.031 0.000 1.275 517 Y HN 0.698 nan 8.280 nan 0.000 0.491 518 A N 1.268 124.162 122.820 0.124 0.000 2.462 518 A HA 0.527 4.844 4.320 -0.006 0.000 0.243 518 A C -0.357 177.253 177.584 0.043 0.000 1.076 518 A CA -0.246 51.828 52.037 0.061 0.000 0.773 518 A CB -0.322 18.711 19.000 0.055 0.000 1.010 518 A HN 0.764 nan 8.150 nan 0.000 0.493 519 V N 0.233 120.168 119.914 0.035 0.000 3.001 519 V HA 0.730 4.847 4.120 -0.006 0.000 0.314 519 V C -0.388 175.730 176.094 0.039 0.000 1.099 519 V CA -0.754 61.566 62.300 0.034 0.000 0.989 519 V CB 1.794 33.637 31.823 0.034 0.000 1.040 519 V HN 0.967 nan 8.190 nan 0.000 0.434 520 D N 1.805 122.234 120.400 0.048 0.000 2.440 520 D HA 0.220 4.856 4.640 -0.006 0.000 0.269 520 D C 0.743 177.067 176.300 0.039 0.000 1.249 520 D CA -0.199 53.831 54.000 0.049 0.000 1.055 520 D CB 0.051 40.889 40.800 0.063 0.000 1.104 520 D HN 0.492 nan 8.370 nan 0.000 0.561 521 N N -0.724 117.998 118.700 0.036 0.000 2.132 521 N HA -0.217 4.520 4.740 -0.006 0.000 0.191 521 N C 0.562 176.089 175.510 0.029 0.000 1.015 521 N CA 1.829 54.897 53.050 0.029 0.000 0.864 521 N CB -0.690 37.813 38.487 0.027 0.000 1.006 521 N HN 0.646 nan 8.380 nan 0.000 0.430 522 N N -1.414 117.307 118.700 0.035 0.000 2.251 522 N HA 0.259 4.995 4.740 -0.006 0.000 0.217 522 N C 0.830 176.363 175.510 0.038 0.000 1.124 522 N CA 0.321 53.391 53.050 0.034 0.000 0.843 522 N CB 0.523 39.031 38.487 0.035 0.000 1.024 522 N HN 0.173 nan 8.380 nan 0.000 0.501 523 G N -1.494 107.330 108.800 0.039 0.000 2.199 523 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.254 523 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.254 523 G C 0.293 175.225 174.900 0.054 0.000 0.982 523 G CA -0.010 45.115 45.100 0.041 0.000 0.632 523 G HN 0.817 nan 8.290 nan 0.000 0.529 524 A N 0.459 123.319 122.820 0.067 0.000 2.425 524 A HA 0.647 4.963 4.320 -0.006 0.000 0.249 524 A C 0.842 178.475 177.584 0.083 0.000 1.084 524 A CA 1.040 53.133 52.037 0.093 0.000 0.781 524 A CB 0.296 19.363 19.000 0.111 0.000 1.019 524 A HN 0.767 nan 8.150 nan 0.000 0.490 525 T N 1.866 116.465 114.554 0.076 0.000 2.916 525 T HA 0.352 4.699 4.350 -0.006 0.000 0.303 525 T C 0.187 174.834 174.700 -0.088 0.000 1.025 525 T CA 0.065 62.135 62.100 -0.051 0.000 1.142 525 T CB 0.303 69.069 68.868 -0.171 0.000 0.947 525 T HN 0.414 nan 8.240 nan 0.000 0.544 526 V N 4.910 124.754 119.914 -0.117 0.000 2.439 526 V HA 0.465 4.581 4.120 -0.006 0.000 0.282 526 V C -0.276 175.727 176.094 -0.151 0.000 1.039 526 V CA -0.707 61.588 62.300 -0.010 0.000 0.913 526 V CB 0.528 32.383 31.823 0.054 0.000 0.983 526 V HN 0.679 nan 8.190 nan 0.000 0.460 527 F N 1.634 121.684 119.950 0.165 0.000 2.450 527 F HA 0.500 5.023 4.527 -0.006 0.000 0.328 527 F C 0.782 176.635 175.800 0.089 0.000 1.068 527 F CA -0.670 57.431 58.000 0.168 0.000 1.007 527 F CB 0.940 40.137 39.000 0.329 0.000 1.251 527 F HN 0.409 nan 8.300 nan 0.000 0.492 528 Q N 0.837 120.753 119.800 0.194 0.000 2.417 528 Q HA 0.162 4.498 4.340 -0.006 0.000 0.241 528 Q C -0.548 175.435 176.000 -0.028 0.000 1.008 528 Q CA -0.670 55.158 55.803 0.041 0.000 0.901 528 Q CB 0.470 29.183 28.738 -0.041 0.000 1.259 528 Q HN 0.459 nan 8.270 nan 0.000 0.489 529 N N 0.447 119.129 118.700 -0.030 0.000 2.513 529 N HA -0.036 4.700 4.740 -0.006 0.000 0.268 529 N C 0.977 176.399 175.510 -0.147 0.000 1.180 529 N CA 0.040 53.065 53.050 -0.043 0.000 0.948 529 N CB 1.143 39.628 38.487 -0.003 0.000 1.083 529 N HN 0.344 nan 8.380 nan 0.000 0.455 530 V N 2.090 121.895 119.914 -0.182 0.000 2.317 530 V HA -0.238 3.878 4.120 -0.006 0.000 0.251 530 V C 2.026 178.140 176.094 0.032 0.000 1.065 530 V CA 1.635 63.806 62.300 -0.215 0.000 1.049 530 V CB -0.308 31.480 31.823 -0.059 0.000 0.651 530 V HN 0.619 nan 8.190 nan 0.000 0.450 531 E N -0.081 120.139 120.200 0.033 0.000 2.265 531 E HA -0.179 4.168 4.350 -0.006 0.000 0.196 531 E C 1.538 178.139 176.600 0.001 0.000 0.996 531 E CA 1.042 57.457 56.400 0.024 0.000 0.832 531 E CB -0.212 29.485 29.700 -0.005 0.000 0.756 531 E HN 0.674 nan 8.360 nan 0.000 0.491 532 D N -0.177 120.216 120.400 -0.011 0.000 2.360 532 D HA 0.098 4.735 4.640 -0.006 0.000 0.210 532 D C 0.648 176.929 176.300 -0.031 0.000 1.047 532 D CA -0.033 53.953 54.000 -0.023 0.000 0.854 532 D CB 0.627 41.410 40.800 -0.028 0.000 0.936 532 D HN 0.159 nan 8.370 nan 0.000 0.514 533 I N 2.115 122.667 120.570 -0.030 0.000 2.471 533 I HA 0.076 4.242 4.170 -0.006 0.000 0.286 533 I C 0.301 176.401 176.117 -0.027 0.000 1.079 533 I CA 0.120 61.332 61.300 -0.145 0.000 1.398 533 I CB 0.455 38.203 38.000 -0.420 0.000 1.403 533 I HN -0.401 nan 8.210 nan 0.000 0.530 534 R N 6.046 126.437 120.500 -0.182 0.000 2.514 534 R HA 0.265 4.602 4.340 -0.006 0.000 0.296 534 R C -1.439 174.743 176.300 -0.197 0.000 1.012 534 R CA -0.904 55.160 56.100 -0.059 0.000 0.897 534 R CB 1.216 31.525 30.300 0.015 0.000 1.184 534 R HN 0.414 nan 8.270 nan 0.000 0.440 535 Y N 1.699 122.095 120.300 0.160 0.000 2.667 535 Y HA 0.051 4.598 4.550 -0.006 0.000 0.340 535 Y C 1.759 177.708 175.900 0.082 0.000 1.303 535 Y CA -0.093 58.057 58.100 0.083 0.000 1.769 535 Y CB 0.069 38.556 38.460 0.045 0.000 1.804 535 Y HN 0.562 nan 8.280 nan 0.000 0.451 536 T N -4.251 110.386 114.554 0.139 0.000 3.023 536 T HA 0.033 4.380 4.350 -0.006 0.000 0.249 536 T C 0.781 175.536 174.700 0.091 0.000 1.050 536 T CA -0.017 62.146 62.100 0.105 0.000 1.088 536 T CB -0.129 68.779 68.868 0.067 0.000 0.946 536 T HN 0.275 nan 8.240 nan 0.000 0.480 537 T N 3.588 118.198 114.554 0.094 0.000 2.817 537 T HA 0.353 4.700 4.350 -0.006 0.000 0.295 537 T C 0.048 174.801 174.700 0.088 0.000 0.958 537 T CA -0.097 62.052 62.100 0.082 0.000 1.157 537 T CB 0.471 69.389 68.868 0.083 0.000 0.898 537 T HN 0.331 nan 8.240 nan 0.000 0.536 538 R N 1.368 121.910 120.500 0.070 0.000 2.902 538 R HA 0.793 5.130 4.340 -0.006 0.000 0.258 538 R C 0.361 176.703 176.300 0.069 0.000 1.071 538 R CA -1.036 55.110 56.100 0.077 0.000 1.024 538 R CB 1.987 32.319 30.300 0.054 0.000 1.184 538 R HN 0.727 nan 8.270 nan 0.000 0.492 539 G N -0.398 108.462 108.800 0.100 0.000 2.949 539 G HA2 0.467 4.424 3.960 -0.006 0.000 0.285 539 G HA3 0.467 4.424 3.960 -0.006 0.000 0.285 539 G C -0.901 174.093 174.900 0.157 0.000 1.395 539 G CA -0.517 44.633 45.100 0.082 0.000 0.901 539 G HN 0.536 nan 8.290 nan 0.000 0.519 540 T N -1.950 112.671 114.554 0.112 0.000 2.944 540 T HA 0.760 5.106 4.350 -0.006 0.000 0.284 540 T C -0.197 174.569 174.700 0.109 0.000 1.010 540 T CA -0.704 61.495 62.100 0.164 0.000 1.025 540 T CB 2.006 70.920 68.868 0.076 0.000 1.079 540 T HN 0.487 nan 8.240 nan 0.000 0.516 541 R N 0.269 120.825 120.500 0.093 0.000 2.670 541 R HA 0.309 4.645 4.340 -0.006 0.000 0.289 541 R C 1.073 177.352 176.300 -0.035 0.000 0.965 541 R CA -0.700 55.361 56.100 -0.065 0.000 0.899 541 R CB 1.968 32.038 30.300 -0.382 0.000 1.173 541 R HN 0.982 nan 8.270 nan 0.000 0.456 542 E N 1.545 121.723 120.200 -0.037 0.000 2.072 542 E HA -0.201 4.146 4.350 -0.006 0.000 0.191 542 E C 0.653 177.225 176.600 -0.047 0.000 0.985 542 E CA 1.738 58.119 56.400 -0.033 0.000 0.801 542 E CB 0.286 29.970 29.700 -0.027 0.000 0.750 542 E HN 0.617 nan 8.360 nan 0.000 0.452 543 D N -0.227 120.123 120.400 -0.083 0.000 2.349 543 D HA -0.014 4.622 4.640 -0.006 0.000 0.224 543 D C -0.078 176.146 176.300 -0.127 0.000 1.029 543 D CA 0.373 54.310 54.000 -0.104 0.000 0.879 543 D CB 0.084 40.810 40.800 -0.124 0.000 0.906 543 D HN 0.180 nan 8.370 nan 0.000 0.528 544 E N -0.172 119.957 120.200 -0.119 0.000 2.390 544 E HA 0.250 4.596 4.350 -0.006 0.000 0.277 544 E C -0.765 175.904 176.600 0.115 0.000 0.939 544 E CA -0.843 55.527 56.400 -0.051 0.000 0.769 544 E CB 1.998 31.594 29.700 -0.173 0.000 1.251 544 E HN -0.062 nan 8.360 nan 0.000 0.450 545 E N 0.632 120.904 120.200 0.120 0.000 2.319 545 E HA 0.542 4.889 4.350 -0.006 0.000 0.268 545 E C 0.338 177.008 176.600 0.118 0.000 1.050 545 E CA 0.128 56.592 56.400 0.106 0.000 0.878 545 E CB 1.539 31.261 29.700 0.036 0.000 1.066 545 E HN 0.770 nan 8.360 nan 0.000 0.406 546 G N 0.723 109.540 108.800 0.030 0.000 2.498 546 G HA2 -0.141 3.816 3.960 -0.006 0.000 0.651 546 G HA3 -0.141 3.816 3.960 -0.006 0.000 0.651 546 G C -1.147 173.622 174.900 -0.219 0.000 1.284 546 G CA -0.892 44.108 45.100 -0.166 0.000 0.950 546 G HN 0.340 nan 8.290 nan 0.000 0.511 547 L N -0.324 120.662 121.223 -0.396 0.000 2.325 547 L HA 0.816 5.152 4.340 -0.006 0.000 0.278 547 L C -0.371 176.191 176.870 -0.513 0.000 1.023 547 L CA -0.755 53.941 54.840 -0.240 0.000 0.811 547 L CB 1.456 43.451 42.059 -0.107 0.000 1.249 547 L HN 0.466 nan 8.230 nan 0.000 0.431 548 F N 1.945 121.927 119.950 0.052 0.000 2.593 548 F HA 0.571 5.095 4.527 -0.006 0.000 0.320 548 F C -2.126 173.720 175.800 0.076 0.000 1.060 548 F CA -2.399 55.650 58.000 0.082 0.000 0.940 548 F CB 1.322 40.395 39.000 0.122 0.000 1.268 548 F HN 0.250 nan 8.300 nan 0.000 0.475 549 P HA 0.210 nan 4.420 nan 0.000 0.272 549 P C -0.727 176.666 177.300 0.155 0.000 1.223 549 P CA 0.218 63.414 63.100 0.159 0.000 0.784 549 P CB 1.151 32.917 31.700 0.111 0.000 0.923 550 I N 1.173 121.816 120.570 0.121 0.000 2.362 550 I HA 0.544 4.710 4.170 -0.006 0.000 0.289 550 I C 0.820 176.992 176.117 0.091 0.000 0.994 550 I CA -0.060 61.325 61.300 0.142 0.000 1.158 550 I CB 1.053 39.133 38.000 0.133 0.000 1.315 550 I HN 0.659 nan 8.210 nan 0.000 0.451 551 G N 3.871 112.685 108.800 0.024 0.000 2.746 551 G HA2 -0.116 3.841 3.960 -0.006 0.000 0.685 551 G HA3 -0.116 3.841 3.960 -0.006 0.000 0.685 551 G C 0.559 175.323 174.900 -0.226 0.000 1.350 551 G CA -0.355 44.679 45.100 -0.110 0.000 0.837 551 G HN 0.911 nan 8.290 nan 0.000 0.564 552 G N -1.035 107.605 108.800 -0.267 0.000 2.402 552 G HA2 0.133 4.089 3.960 -0.006 0.000 0.216 552 G HA3 0.133 4.089 3.960 -0.006 0.000 0.216 552 G C 1.969 176.705 174.900 -0.274 0.000 1.162 552 G CA 2.309 47.245 45.100 -0.274 0.000 0.777 552 G HN 1.425 nan 8.290 nan 0.000 0.539 553 V N 2.151 121.870 119.914 -0.325 0.000 2.252 553 V HA -0.150 3.967 4.120 -0.006 0.000 0.249 553 V C 0.423 176.245 176.094 -0.453 0.000 1.056 553 V CA 2.437 64.459 62.300 -0.463 0.000 1.022 553 V CB -1.246 30.137 31.823 -0.734 0.000 0.641 553 V HN 0.295 nan 8.190 nan 0.000 0.445 554 P HA -0.146 nan 4.420 nan 0.000 0.216 554 P C 1.890 179.107 177.300 -0.138 0.000 1.150 554 P CA 1.139 64.109 63.100 -0.217 0.000 0.837 554 P CB -0.070 31.583 31.700 -0.080 0.000 0.786 555 L N -0.275 120.858 121.223 -0.149 0.000 2.017 555 L HA -0.024 4.312 4.340 -0.006 0.000 0.208 555 L C 2.250 179.007 176.870 -0.187 0.000 1.073 555 L CA 2.385 57.142 54.840 -0.139 0.000 0.745 555 L CB -1.633 40.341 42.059 -0.141 0.000 0.894 555 L HN -0.052 nan 8.230 nan 0.000 0.432 556 G N -0.252 108.428 108.800 -0.200 0.000 2.421 556 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.216 556 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.216 556 G C 1.653 176.459 174.900 -0.157 0.000 1.171 556 G CA 1.125 46.111 45.100 -0.190 0.000 0.775 556 G HN 0.467 nan 8.290 nan 0.000 0.543 557 I N 0.591 121.075 120.570 -0.143 0.000 2.151 557 I HA -0.230 3.937 4.170 -0.006 0.000 0.243 557 I C 2.694 178.788 176.117 -0.039 0.000 1.080 557 I CA 1.789 63.050 61.300 -0.064 0.000 1.339 557 I CB -0.283 37.702 38.000 -0.026 0.000 1.039 557 I HN 0.343 nan 8.210 nan 0.000 0.409 558 E N 1.472 121.639 120.200 -0.056 0.000 2.085 558 E HA -0.245 4.102 4.350 -0.006 0.000 0.194 558 E C 2.295 178.835 176.600 -0.100 0.000 0.994 558 E CA 1.532 57.914 56.400 -0.030 0.000 0.801 558 E CB -0.068 29.629 29.700 -0.005 0.000 0.743 558 E HN 0.478 nan 8.360 nan 0.000 0.453 559 I N 0.787 121.197 120.570 -0.267 0.000 2.252 559 I HA -0.238 3.929 4.170 -0.006 0.000 0.245 559 I C 2.585 178.643 176.117 -0.097 0.000 1.102 559 I CA 0.966 62.060 61.300 -0.344 0.000 1.385 559 I CB -0.321 37.451 38.000 -0.381 0.000 1.064 559 I HN 0.199 nan 8.210 nan 0.000 0.414 560 A N 0.431 123.216 122.820 -0.058 0.000 1.898 560 A HA -0.220 4.096 4.320 -0.006 0.000 0.216 560 A C 1.983 179.616 177.584 0.082 0.000 1.181 560 A CA 1.902 53.944 52.037 0.008 0.000 0.620 560 A CB -0.544 18.442 19.000 -0.023 0.000 0.819 560 A HN 0.316 nan 8.150 nan 0.000 0.442 561 D N -0.607 119.835 120.400 0.070 0.000 2.097 561 D HA -0.168 4.469 4.640 -0.006 0.000 0.195 561 D C 1.902 178.302 176.300 0.166 0.000 0.989 561 D CA 1.547 55.621 54.000 0.123 0.000 0.827 561 D CB -0.353 40.504 40.800 0.096 0.000 0.966 561 D HN 0.738 nan 8.370 nan 0.000 0.456 562 E N 0.471 120.748 120.200 0.128 0.000 2.038 562 E HA -0.169 4.177 4.350 -0.006 0.000 0.195 562 E C 2.353 179.040 176.600 0.146 0.000 1.000 562 E CA 0.872 57.355 56.400 0.140 0.000 0.803 562 E CB -0.160 29.642 29.700 0.170 0.000 0.750 562 E HN 0.213 nan 8.360 nan 0.000 0.448 563 I N 0.249 120.908 120.570 0.147 0.000 2.163 563 I HA -0.265 3.902 4.170 -0.006 0.000 0.243 563 I C 2.383 178.594 176.117 0.156 0.000 1.085 563 I CA 1.233 62.625 61.300 0.153 0.000 1.347 563 I CB -0.391 37.697 38.000 0.146 0.000 1.044 563 I HN 0.210 nan 8.210 nan 0.000 0.408 564 F N 2.252 122.232 119.950 0.050 0.000 2.102 564 F HA -0.243 4.282 4.527 -0.003 0.000 0.298 564 F C 2.382 178.210 175.800 0.047 0.000 1.105 564 F CA 1.756 59.783 58.000 0.046 0.000 1.239 564 F CB -0.405 38.625 39.000 0.049 0.000 0.991 564 F HN 0.073 nan 8.300 nan 0.000 0.474 565 N N 0.553 119.372 118.700 0.198 0.000 2.272 565 N HA -0.193 4.544 4.740 -0.006 0.000 0.185 565 N C 1.040 176.550 175.510 -0.000 0.000 1.014 565 N CA 1.298 54.406 53.050 0.097 0.000 0.870 565 N CB -0.675 37.892 38.487 0.133 0.000 0.975 565 N HN 0.469 nan 8.380 nan 0.000 0.433 566 N N 0.069 118.776 118.700 0.011 0.000 2.322 566 N HA 0.047 4.783 4.740 -0.006 0.000 0.194 566 N C 0.529 176.021 175.510 -0.030 0.000 1.126 566 N CA 0.385 53.437 53.050 0.003 0.000 0.845 566 N CB 0.569 39.081 38.487 0.040 0.000 0.976 566 N HN 0.203 nan 8.380 nan 0.000 0.475 567 G N 1.780 110.511 108.800 -0.115 0.000 2.249 567 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.273 567 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.273 567 G C 0.186 175.057 174.900 -0.048 0.000 1.036 567 G CA 0.422 45.432 45.100 -0.149 0.000 0.824 567 G HN 0.417 nan 8.290 nan 0.000 0.504 568 L N -2.051 119.182 121.223 0.017 0.000 3.523 568 L HA -0.117 4.220 4.340 -0.006 0.000 0.668 568 L C 0.328 177.342 176.870 0.240 0.000 1.211 568 L CA 1.802 56.729 54.840 0.145 0.000 1.096 568 L CB -0.971 41.120 42.059 0.054 0.000 1.617 568 L HN 0.828 nan 8.230 nan 0.000 0.873 569 K N 3.654 124.146 120.400 0.153 0.000 2.316 569 K HA 0.747 5.064 4.320 -0.006 0.000 0.251 569 K C -2.545 173.993 176.600 -0.104 0.000 0.934 569 K CA -2.146 54.110 56.287 -0.051 0.000 0.802 569 K CB 1.986 34.464 32.500 -0.037 0.000 1.171 569 K HN 0.083 nan 8.250 nan 0.000 0.426 570 P HA -0.020 nan 4.420 nan 0.000 0.267 570 P C -0.914 176.382 177.300 -0.007 0.000 1.200 570 P CA 0.040 62.959 63.100 -0.302 0.000 0.772 570 P CB 0.430 31.880 31.700 -0.416 0.000 0.855 571 T N 5.342 119.982 114.554 0.143 0.000 2.853 571 T HA 0.153 4.500 4.350 -0.006 0.000 0.298 571 T C -2.018 172.711 174.700 0.048 0.000 0.978 571 T CA -0.815 61.362 62.100 0.128 0.000 1.152 571 T CB -0.467 68.515 68.868 0.190 0.000 0.914 571 T HN 0.350 nan 8.240 nan 0.000 0.539 572 P HA 0.074 nan 4.420 nan 0.000 0.262 572 P C -1.836 175.442 177.300 -0.036 0.000 1.199 572 P CA -1.395 61.668 63.100 -0.062 0.000 0.763 572 P CB 0.417 32.090 31.700 -0.045 0.000 0.790 573 P HA -0.200 nan 4.420 nan 0.000 0.219 573 P C 0.945 178.242 177.300 -0.005 0.000 1.144 573 P CA 1.561 64.650 63.100 -0.019 0.000 0.806 573 P CB 0.140 31.791 31.700 -0.082 0.000 0.771 574 E N 0.585 120.770 120.200 -0.024 0.000 2.106 574 E HA -0.120 4.226 4.350 -0.006 0.000 0.192 574 E C 2.006 178.614 176.600 0.013 0.000 0.984 574 E CA 1.050 57.445 56.400 -0.009 0.000 0.806 574 E CB -0.867 28.823 29.700 -0.017 0.000 0.750 574 E HN 0.473 nan 8.360 nan 0.000 0.458 575 I N -1.501 119.084 120.570 0.024 0.000 3.810 575 I HA 0.108 4.274 4.170 -0.006 0.000 0.322 575 I C 0.065 176.217 176.117 0.058 0.000 1.288 575 I CA -0.364 60.964 61.300 0.045 0.000 1.143 575 I CB 0.144 38.177 38.000 0.055 0.000 1.012 575 I HN -0.162 nan 8.210 nan 0.000 0.423 576 Q N 2.545 122.375 119.800 0.050 0.000 2.306 576 Q HA 0.434 4.770 4.340 -0.006 0.000 0.241 576 Q C -1.907 174.111 176.000 0.029 0.000 0.948 576 Q CA -1.330 54.502 55.803 0.048 0.000 0.886 576 Q CB 0.513 29.284 28.738 0.056 0.000 1.227 576 Q HN 0.204 nan 8.270 nan 0.000 0.457 577 P HA 0.000 nan 4.420 nan 0.000 0.216 577 P CA 0.000 63.100 63.100 0.000 0.000 0.800 577 P CB 0.000 31.683 31.700 -0.029 0.000 0.726