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 3iwm_1_C DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.634 174.600 0.057 0.000 1.055 1 S CA 0.000 58.228 58.200 0.046 0.000 1.107 1 S CB 0.000 63.224 63.200 0.040 0.000 0.593 2 G N 0.088 108.942 108.800 0.090 0.000 2.375 2 G HA2 0.412 4.382 3.960 0.015 0.000 0.663 2 G HA3 0.412 4.382 3.960 0.015 0.000 0.663 2 G C -1.573 173.453 174.900 0.209 0.000 1.391 2 G CA -0.377 44.791 45.100 0.114 0.000 0.949 2 G HN 1.739 nan 8.290 nan 0.000 0.646 3 F N 2.022 121.992 119.950 0.034 0.000 2.689 3 F HA 0.762 5.298 4.527 0.016 0.000 0.332 3 F C -0.322 175.513 175.800 0.059 0.000 1.209 3 F CA -0.855 57.174 58.000 0.048 0.000 1.028 3 F CB 1.395 40.435 39.000 0.067 0.000 1.291 3 F HN 0.574 nan 8.300 nan 0.000 0.500 4 R N 3.768 124.086 120.500 -0.303 0.000 2.795 4 R HA 0.384 4.733 4.340 0.015 0.000 0.275 4 R C -1.042 175.070 176.300 -0.314 0.000 0.981 4 R CA -1.173 54.820 56.100 -0.178 0.000 0.917 4 R CB 2.384 32.618 30.300 -0.110 0.000 1.202 4 R HN 0.610 nan 8.270 nan 0.000 0.469 5 K N 1.920 122.223 120.400 -0.163 0.000 2.349 5 K HA 0.269 4.598 4.320 0.015 0.000 0.288 5 K C -0.461 176.040 176.600 -0.167 0.000 1.058 5 K CA 0.180 56.365 56.287 -0.170 0.000 0.953 5 K CB 0.642 33.085 32.500 -0.096 0.000 0.997 5 K HN 0.404 nan 8.250 nan 0.000 0.477 6 M N 3.507 122.978 119.600 -0.215 0.000 2.106 6 M HA 0.274 4.763 4.480 0.015 0.000 0.288 6 M C -0.939 175.213 176.300 -0.247 0.000 0.941 6 M CA -0.489 54.681 55.300 -0.217 0.000 0.934 6 M CB 1.707 34.142 32.600 -0.275 0.000 1.551 6 M HN 0.676 nan 8.290 nan 0.000 0.437 7 A N 3.703 126.426 122.820 -0.161 0.000 2.332 7 A HA 0.633 4.962 4.320 0.015 0.000 0.258 7 A C -0.708 176.788 177.584 -0.146 0.000 1.087 7 A CA -0.235 51.717 52.037 -0.141 0.000 0.802 7 A CB 0.285 19.258 19.000 -0.045 0.000 1.042 7 A HN 0.747 nan 8.150 nan 0.000 0.489 8 F N 0.764 120.660 119.950 -0.090 0.000 2.459 8 F HA 0.313 4.849 4.527 0.015 0.000 0.346 8 F C -1.611 174.251 175.800 0.104 0.000 1.128 8 F CA -1.286 56.718 58.000 0.006 0.000 1.268 8 F CB 0.197 39.213 39.000 0.027 0.000 1.161 8 F HN 0.318 nan 8.300 nan 0.000 0.583 9 P HA -0.017 nan 4.420 nan 0.000 0.261 9 P C 0.364 177.816 177.300 0.254 0.000 1.203 9 P CA 0.279 63.501 63.100 0.203 0.000 0.767 9 P CB 0.508 32.298 31.700 0.151 0.000 0.785 10 S N 2.291 118.125 115.700 0.223 0.000 2.474 10 S HA -0.098 4.381 4.470 0.015 0.000 0.235 10 S C 2.126 176.773 174.600 0.078 0.000 0.997 10 S CA 0.757 59.090 58.200 0.220 0.000 0.949 10 S CB -1.236 62.077 63.200 0.189 0.000 0.766 10 S HN 0.482 nan 8.310 nan 0.000 0.517 11 G N 3.411 112.256 108.800 0.074 0.000 2.802 11 G HA2 -0.369 3.600 3.960 0.015 0.000 0.222 11 G HA3 -0.369 3.600 3.960 0.015 0.000 0.222 11 G C 1.409 176.306 174.900 -0.004 0.000 1.248 11 G CA 1.422 46.544 45.100 0.036 0.000 0.787 11 G HN 0.603 nan 8.290 nan 0.000 0.643 12 K N -0.185 120.208 120.400 -0.012 0.000 2.144 12 K HA -0.111 4.218 4.320 0.015 0.000 0.209 12 K C 2.468 179.012 176.600 -0.094 0.000 1.047 12 K CA 1.452 57.713 56.287 -0.043 0.000 0.927 12 K CB -0.578 31.901 32.500 -0.036 0.000 0.716 12 K HN 0.289 nan 8.250 nan 0.000 0.454 13 V N 1.660 121.453 119.914 -0.202 0.000 2.649 13 V HA -0.126 4.003 4.120 0.015 0.000 0.248 13 V C 1.999 178.029 176.094 -0.107 0.000 1.054 13 V CA 1.193 63.346 62.300 -0.244 0.000 1.073 13 V CB -0.235 31.150 31.823 -0.730 0.000 0.699 13 V HN 0.294 nan 8.190 nan 0.000 0.463 14 E N 0.591 120.754 120.200 -0.062 0.000 2.086 14 E HA -0.237 4.122 4.350 0.015 0.000 0.200 14 E C 2.055 178.659 176.600 0.006 0.000 1.012 14 E CA 1.528 57.926 56.400 -0.004 0.000 0.812 14 E CB -0.426 29.287 29.700 0.020 0.000 0.743 14 E HN 0.623 nan 8.360 nan 0.000 0.453 15 G N -0.230 108.566 108.800 -0.006 0.000 2.956 15 G HA2 -0.105 3.865 3.960 0.015 0.000 0.207 15 G HA3 -0.105 3.865 3.960 0.015 0.000 0.207 15 G C 0.910 175.804 174.900 -0.010 0.000 1.162 15 G CA 0.173 45.275 45.100 0.003 0.000 0.796 15 G HN 0.261 nan 8.290 nan 0.000 0.527 16 C N 0.479 119.766 119.300 -0.023 0.000 3.000 16 C HA 0.451 4.921 4.460 0.015 0.000 0.286 16 C C 0.440 175.465 174.990 0.058 0.000 1.343 16 C CA -0.972 58.025 59.018 -0.036 0.000 1.742 16 C CB -0.953 26.699 27.740 -0.147 0.000 2.200 16 C HN 0.250 nan 8.230 nan 0.000 0.621 17 M N 2.748 122.388 119.600 0.068 0.000 2.080 17 M HA 0.443 4.932 4.480 0.015 0.000 0.350 17 M C -0.160 176.190 176.300 0.083 0.000 1.173 17 M CA 0.053 55.387 55.300 0.057 0.000 1.052 17 M CB 0.754 33.374 32.600 0.034 0.000 1.577 17 M HN 0.209 nan 8.290 nan 0.000 0.455 18 V N 1.444 121.395 119.914 0.061 0.000 3.019 18 V HA 0.596 4.725 4.120 0.015 0.000 0.317 18 V C -0.225 175.852 176.094 -0.028 0.000 1.094 18 V CA -0.990 61.317 62.300 0.012 0.000 1.000 18 V CB 1.987 33.779 31.823 -0.053 0.000 1.060 18 V HN 0.851 nan 8.190 nan 0.000 0.443 19 Q N 0.401 120.174 119.800 -0.045 0.000 2.260 19 Q HA 0.650 4.999 4.340 0.015 0.000 0.242 19 Q C -1.414 174.545 176.000 -0.067 0.000 0.932 19 Q CA -0.522 55.256 55.803 -0.042 0.000 0.891 19 Q CB 1.909 30.629 28.738 -0.029 0.000 1.222 19 Q HN 0.756 nan 8.270 nan 0.000 0.453 20 V N 2.910 122.790 119.914 -0.058 0.000 2.516 20 V HA 0.182 4.312 4.120 0.015 0.000 0.271 20 V C -0.744 175.340 176.094 -0.017 0.000 0.992 20 V CA -0.480 61.788 62.300 -0.054 0.000 0.857 20 V CB 1.684 33.450 31.823 -0.094 0.000 1.047 20 V HN 0.784 nan 8.190 nan 0.000 0.455 21 T N 2.506 117.061 114.554 0.001 0.000 2.909 21 T HA 0.427 4.786 4.350 0.015 0.000 0.286 21 T C -0.248 174.472 174.700 0.034 0.000 1.002 21 T CA -0.282 61.821 62.100 0.005 0.000 1.074 21 T CB 1.344 70.206 68.868 -0.010 0.000 0.984 21 T HN 0.719 nan 8.240 nan 0.000 0.495 22 C N 3.075 122.383 119.300 0.013 0.000 3.355 22 C HA 0.653 5.123 4.460 0.015 0.000 0.287 22 C C 0.704 175.662 174.990 -0.052 0.000 1.036 22 C CA 0.555 59.562 59.018 -0.017 0.000 1.246 22 C CB -1.524 26.270 27.740 0.090 0.000 1.754 22 C HN 1.344 nan 8.230 nan 0.000 0.592 23 G N 3.899 112.661 108.800 -0.063 0.000 2.601 23 G HA2 -0.112 3.857 3.960 0.015 0.000 0.224 23 G HA3 -0.112 3.857 3.960 0.015 0.000 0.224 23 G C 0.509 175.388 174.900 -0.034 0.000 1.171 23 G CA 0.545 45.613 45.100 -0.054 0.000 1.009 23 G HN 1.394 nan 8.290 nan 0.000 0.589 24 T N -1.007 113.533 114.554 -0.024 0.000 3.163 24 T HA 0.485 4.844 4.350 0.015 0.000 0.252 24 T C 0.659 175.356 174.700 -0.006 0.000 1.056 24 T CA 1.226 63.318 62.100 -0.013 0.000 0.947 24 T CB 0.421 69.284 68.868 -0.009 0.000 1.016 24 T HN 0.656 nan 8.240 nan 0.000 0.554 25 T N 2.907 117.455 114.554 -0.010 0.000 2.749 25 T HA 0.505 4.865 4.350 0.015 0.000 0.287 25 T C -0.560 174.132 174.700 -0.014 0.000 0.970 25 T CA -0.198 61.897 62.100 -0.008 0.000 0.980 25 T CB 1.203 70.062 68.868 -0.015 0.000 0.924 25 T HN 0.152 nan 8.240 nan 0.000 0.456 26 T N 5.208 119.756 114.554 -0.010 0.000 2.881 26 T HA 0.573 4.932 4.350 0.015 0.000 0.291 26 T C -0.334 174.347 174.700 -0.032 0.000 0.990 26 T CA -0.598 61.493 62.100 -0.016 0.000 0.976 26 T CB 0.717 69.587 68.868 0.003 0.000 0.970 26 T HN 0.307 nan 8.240 nan 0.000 0.438 27 L N 2.358 123.538 121.223 -0.072 0.000 2.391 27 L HA 0.646 4.995 4.340 0.015 0.000 0.266 27 L C 0.528 177.346 176.870 -0.088 0.000 1.035 27 L CA -1.339 53.437 54.840 -0.106 0.000 0.877 27 L CB 1.073 43.016 42.059 -0.194 0.000 1.504 27 L HN 0.520 nan 8.230 nan 0.000 0.503 28 N N -0.765 117.870 118.700 -0.109 0.000 2.502 28 N HA 0.592 5.342 4.740 0.015 0.000 0.280 28 N C -0.647 174.803 175.510 -0.100 0.000 1.223 28 N CA -0.376 52.623 53.050 -0.084 0.000 0.966 28 N CB 1.966 40.407 38.487 -0.077 0.000 1.203 28 N HN 0.671 nan 8.380 nan 0.000 0.565 29 G N 0.098 108.856 108.800 -0.070 0.000 2.706 29 G HA2 0.380 4.350 3.960 0.015 0.000 0.297 29 G HA3 0.380 4.350 3.960 0.015 0.000 0.297 29 G C -1.581 173.305 174.900 -0.024 0.000 1.403 29 G CA -0.459 44.603 45.100 -0.064 0.000 0.954 29 G HN 0.326 nan 8.290 nan 0.000 0.500 30 L N 2.406 123.619 121.223 -0.018 0.000 2.262 30 L HA 0.522 4.871 4.340 0.015 0.000 0.288 30 L C -1.328 175.582 176.870 0.066 0.000 1.035 30 L CA -0.748 54.061 54.840 -0.051 0.000 0.820 30 L CB 0.965 42.899 42.059 -0.209 0.000 1.204 30 L HN 0.692 nan 8.230 nan 0.000 0.424 31 W N 8.337 129.546 121.300 -0.153 0.000 2.294 31 W HA 0.561 5.230 4.660 0.015 0.000 0.314 31 W C -1.816 174.605 176.519 -0.163 0.000 1.044 31 W CA -1.190 56.066 57.345 -0.149 0.000 1.284 31 W CB 0.631 30.018 29.460 -0.122 0.000 1.231 31 W HN 0.304 nan 8.180 nan 0.000 0.419 32 L N 8.346 129.450 121.223 -0.197 0.000 2.356 32 L HA 0.382 4.731 4.340 0.015 0.000 0.277 32 L C 0.461 177.176 176.870 -0.257 0.000 0.996 32 L CA -0.739 53.875 54.840 -0.377 0.000 0.822 32 L CB 1.697 43.498 42.059 -0.430 0.000 1.256 32 L HN 0.437 nan 8.230 nan 0.000 0.413 33 D N 1.704 121.908 120.400 -0.327 0.000 4.072 33 D HA -0.304 4.345 4.640 0.015 0.000 0.146 33 D C 0.648 176.945 176.300 -0.005 0.000 0.777 33 D CA 2.159 56.070 54.000 -0.148 0.000 1.099 33 D CB -0.433 40.360 40.800 -0.012 0.000 0.497 33 D HN 0.944 nan 8.370 nan 0.000 0.483 34 D N 0.343 120.788 120.400 0.075 0.000 2.440 34 D HA 0.141 4.790 4.640 0.015 0.000 0.216 34 D C -0.306 176.054 176.300 0.100 0.000 1.150 34 D CA 0.172 54.264 54.000 0.152 0.000 0.832 34 D CB 0.028 40.872 40.800 0.072 0.000 0.992 34 D HN 0.280 nan 8.370 nan 0.000 0.502 35 T N -0.239 114.348 114.554 0.056 0.000 2.863 35 T HA 0.526 4.885 4.350 0.015 0.000 0.285 35 T C -0.552 174.081 174.700 -0.113 0.000 1.009 35 T CA -0.664 61.348 62.100 -0.147 0.000 0.989 35 T CB 2.717 71.349 68.868 -0.395 0.000 1.004 35 T HN -0.158 nan 8.240 nan 0.000 0.455 36 V N 3.032 122.796 119.914 -0.250 0.000 2.448 36 V HA 0.482 4.612 4.120 0.015 0.000 0.295 36 V C -1.310 174.563 176.094 -0.368 0.000 1.025 36 V CA -0.808 61.377 62.300 -0.191 0.000 0.859 36 V CB 0.985 32.698 31.823 -0.183 0.000 0.988 36 V HN 0.815 nan 8.190 nan 0.000 0.431 37 Y N 3.689 123.950 120.300 -0.064 0.000 2.419 37 Y HA 0.750 5.309 4.550 0.016 0.000 0.328 37 Y C 0.423 176.237 175.900 -0.143 0.000 1.162 37 Y CA -0.608 57.435 58.100 -0.096 0.000 1.174 37 Y CB 1.761 40.176 38.460 -0.074 0.000 1.228 37 Y HN 0.855 nan 8.280 nan 0.000 0.473 38 C N 0.163 119.461 119.300 -0.004 0.000 3.289 38 C HA 0.473 4.942 4.460 0.015 0.000 0.354 38 C C -3.144 171.758 174.990 -0.147 0.000 1.201 38 C CA -2.227 56.719 59.018 -0.119 0.000 1.199 38 C CB 1.199 28.845 27.740 -0.158 0.000 1.511 38 C HN 0.526 nan 8.230 nan 0.000 0.506 39 P HA 0.080 nan 4.420 nan 0.000 0.266 39 P C 0.808 178.058 177.300 -0.085 0.000 1.180 39 P CA 0.472 63.434 63.100 -0.231 0.000 0.765 39 P CB 0.532 31.971 31.700 -0.435 0.000 0.806 40 R N 3.748 124.324 120.500 0.126 0.000 1.536 40 R HA -0.192 4.157 4.340 0.015 0.000 0.105 40 R C 1.424 177.791 176.300 0.111 0.000 0.562 40 R CA 1.369 57.575 56.100 0.177 0.000 1.837 40 R CB -1.991 28.536 30.300 0.379 0.000 0.508 40 R HN 0.629 nan 8.270 nan 0.000 0.728 41 H N -1.050 118.196 119.070 0.293 0.000 3.787 41 H HA -0.220 4.345 4.556 0.015 0.000 0.284 41 H C 1.245 176.593 175.328 0.032 0.000 0.906 41 H CA 1.621 57.750 56.048 0.136 0.000 1.222 41 H CB -1.198 28.711 29.762 0.245 0.000 1.320 41 H HN 0.260 nan 8.280 nan 0.000 0.318 42 V N 1.855 121.570 119.914 -0.331 0.000 2.594 42 V HA -0.147 3.982 4.120 0.015 0.000 0.253 42 V C 2.130 178.205 176.094 -0.032 0.000 1.069 42 V CA 1.630 63.806 62.300 -0.207 0.000 1.082 42 V CB -0.699 31.025 31.823 -0.165 0.000 0.680 42 V HN 0.677 nan 8.190 nan 0.000 0.469 43 I N -1.493 119.090 120.570 0.022 0.000 3.607 43 I HA 0.223 4.402 4.170 0.015 0.000 0.303 43 I C 0.212 176.300 176.117 -0.048 0.000 1.261 43 I CA -0.249 61.073 61.300 0.037 0.000 1.215 43 I CB -1.224 36.833 38.000 0.093 0.000 1.043 43 I HN 0.169 nan 8.210 nan 0.000 0.465 44 C N 0.712 119.987 119.300 -0.041 0.000 2.779 44 C HA 0.771 5.240 4.460 0.015 0.000 0.314 44 C C 0.724 175.708 174.990 -0.009 0.000 1.231 44 C CA -0.110 58.885 59.018 -0.037 0.000 1.652 44 C CB 2.135 29.873 27.740 -0.004 0.000 2.198 44 C HN 0.682 nan 8.230 nan 0.000 0.483 45 T N -1.036 113.514 114.554 -0.007 0.000 2.926 45 T HA 0.623 4.982 4.350 0.015 0.000 0.289 45 T C 1.001 175.712 174.700 0.018 0.000 1.054 45 T CA 0.102 62.205 62.100 0.005 0.000 1.015 45 T CB 1.344 70.209 68.868 -0.006 0.000 1.167 45 T HN 0.903 nan 8.240 nan 0.000 0.526 46 A N 0.495 123.329 122.820 0.023 0.000 1.909 46 A HA -0.236 4.093 4.320 0.015 0.000 0.221 46 A C 2.068 179.666 177.584 0.024 0.000 1.223 46 A CA 2.273 54.327 52.037 0.029 0.000 0.658 46 A CB -1.206 17.809 19.000 0.025 0.000 0.831 46 A HN 0.952 nan 8.150 nan 0.000 0.462 47 E N -0.211 119.998 120.200 0.015 0.000 2.409 47 E HA -0.137 4.222 4.350 0.015 0.000 0.198 47 E C 0.297 176.904 176.600 0.011 0.000 1.024 47 E CA 0.964 57.371 56.400 0.012 0.000 0.861 47 E CB -0.131 29.573 29.700 0.006 0.000 0.788 47 E HN 0.688 nan 8.360 nan 0.000 0.521 48 D N -0.175 120.229 120.400 0.007 0.000 2.359 48 D HA 0.015 4.664 4.640 0.015 0.000 0.284 48 D C 1.547 177.861 176.300 0.023 0.000 1.176 48 D CA -0.113 53.889 54.000 0.002 0.000 1.011 48 D CB -0.271 40.513 40.800 -0.028 0.000 1.010 48 D HN -0.053 nan 8.370 nan 0.000 0.333 49 M N -0.719 118.899 119.600 0.030 0.000 2.835 49 M HA -0.257 4.232 4.480 0.015 0.000 0.161 49 M C 1.307 177.653 176.300 0.077 0.000 0.676 49 M CA 0.717 56.059 55.300 0.069 0.000 0.607 49 M CB -2.328 30.311 32.600 0.066 0.000 2.212 49 M HN 0.370 nan 8.290 nan 0.000 0.291 50 L N -0.637 120.622 121.223 0.061 0.000 1.841 50 L HA 0.072 4.421 4.340 0.015 0.000 0.236 50 L C 1.272 178.186 176.870 0.074 0.000 1.083 50 L CA 1.466 56.341 54.840 0.057 0.000 0.910 50 L CB -0.690 41.396 42.059 0.044 0.000 0.915 50 L HN 0.320 nan 8.230 nan 0.000 0.454 51 N N 1.064 119.808 118.700 0.074 0.000 2.707 51 N HA 0.410 5.159 4.740 0.015 0.000 0.235 51 N C -2.674 172.908 175.510 0.120 0.000 1.028 51 N CA -1.612 51.496 53.050 0.096 0.000 0.906 51 N CB 0.660 39.187 38.487 0.068 0.000 1.131 51 N HN 0.274 nan 8.380 nan 0.000 0.509 52 P HA 0.239 nan 4.420 nan 0.000 0.281 52 P C -0.801 176.636 177.300 0.228 0.000 1.249 52 P CA -0.398 62.786 63.100 0.140 0.000 0.810 52 P CB 1.027 32.756 31.700 0.049 0.000 1.008 53 N N 1.181 119.959 118.700 0.129 0.000 2.801 53 N HA 0.173 4.922 4.740 0.015 0.000 0.235 53 N C -0.410 175.210 175.510 0.183 0.000 1.069 53 N CA -0.459 52.695 53.050 0.174 0.000 0.946 53 N CB -0.185 38.359 38.487 0.095 0.000 1.212 53 N HN 0.232 nan 8.380 nan 0.000 0.509 54 Y N 1.514 121.848 120.300 0.057 0.000 2.321 54 Y HA -0.117 4.443 4.550 0.015 0.000 0.353 54 Y C 1.789 177.721 175.900 0.053 0.000 1.276 54 Y CA 0.197 58.337 58.100 0.066 0.000 1.545 54 Y CB 0.293 38.798 38.460 0.075 0.000 1.377 54 Y HN 0.628 nan 8.280 nan 0.000 0.650 55 E N -2.103 118.223 120.200 0.210 0.000 5.314 55 E HA -0.404 3.956 4.350 0.015 0.000 0.171 55 E C 0.876 177.528 176.600 0.086 0.000 1.207 55 E CA 2.154 58.627 56.400 0.122 0.000 1.788 55 E CB -1.452 28.305 29.700 0.094 0.000 1.852 55 E HN 0.598 nan 8.360 nan 0.000 0.324 56 D N -0.663 119.788 120.400 0.085 0.000 2.348 56 D HA 0.055 4.705 4.640 0.015 0.000 0.216 56 D C 1.311 177.632 176.300 0.036 0.000 0.970 56 D CA 0.825 54.858 54.000 0.055 0.000 0.889 56 D CB 0.108 40.941 40.800 0.054 0.000 0.912 56 D HN 0.212 nan 8.370 nan 0.000 0.524 57 L N -0.417 120.824 121.223 0.031 0.000 2.349 57 L HA 0.208 4.557 4.340 0.015 0.000 0.200 57 L C 0.481 177.375 176.870 0.039 0.000 1.064 57 L CA 0.107 54.944 54.840 -0.006 0.000 0.821 57 L CB -0.573 41.428 42.059 -0.096 0.000 1.027 57 L HN 0.022 nan 8.230 nan 0.000 0.476 58 L N 0.115 121.390 121.223 0.086 0.000 2.483 58 L HA 0.061 4.411 4.340 0.015 0.000 0.275 58 L C 1.122 178.077 176.870 0.142 0.000 1.220 58 L CA 0.275 55.209 54.840 0.158 0.000 0.833 58 L CB -0.085 42.081 42.059 0.178 0.000 1.102 58 L HN 0.272 nan 8.230 nan 0.000 0.490 59 I N 1.576 122.285 120.570 0.232 0.000 4.048 59 I HA -0.384 3.796 4.170 0.015 0.000 0.269 59 I C 1.781 177.952 176.117 0.089 0.000 1.179 59 I CA 1.094 62.513 61.300 0.198 0.000 1.565 59 I CB -0.835 37.245 38.000 0.133 0.000 1.894 59 I HN 0.835 nan 8.210 nan 0.000 0.403 60 R N 0.044 120.578 120.500 0.057 0.000 2.193 60 R HA -0.005 4.344 4.340 0.015 0.000 0.213 60 R C 0.859 177.153 176.300 -0.010 0.000 1.055 60 R CA 0.595 56.705 56.100 0.016 0.000 0.995 60 R CB 0.188 30.488 30.300 -0.000 0.000 0.893 60 R HN 0.345 nan 8.270 nan 0.000 0.459 61 K N -0.017 120.383 120.400 -0.001 0.000 2.127 61 K HA 0.252 4.581 4.320 0.015 0.000 0.240 61 K C -0.006 176.536 176.600 -0.096 0.000 1.024 61 K CA -0.127 56.095 56.287 -0.108 0.000 0.918 61 K CB 1.623 34.032 32.500 -0.152 0.000 1.108 61 K HN -0.141 nan 8.250 nan 0.000 0.485 62 S N -0.836 114.688 115.700 -0.293 0.000 2.727 62 S HA 0.116 4.595 4.470 0.015 0.000 0.278 62 S C 0.325 174.607 174.600 -0.529 0.000 1.186 62 S CA -0.631 57.315 58.200 -0.422 0.000 0.836 62 S CB 0.711 63.822 63.200 -0.149 0.000 1.186 62 S HN 0.602 nan 8.310 nan 0.000 0.499 63 N N 0.826 119.248 118.700 -0.462 0.000 2.242 63 N HA -0.162 4.587 4.740 0.015 0.000 0.193 63 N C 0.976 176.355 175.510 -0.218 0.000 1.000 63 N CA 1.889 54.771 53.050 -0.281 0.000 0.885 63 N CB -0.449 37.884 38.487 -0.257 0.000 0.988 63 N HN 0.574 nan 8.380 nan 0.000 0.444 64 H N -1.782 117.164 119.070 -0.206 0.000 2.551 64 H HA 0.252 4.818 4.556 0.015 0.000 0.266 64 H C 1.377 176.544 175.328 -0.267 0.000 0.964 64 H CA 0.228 56.168 56.048 -0.180 0.000 1.180 64 H CB 0.440 30.119 29.762 -0.138 0.000 1.408 64 H HN 0.111 nan 8.280 nan 0.000 0.563 65 S N 0.155 115.628 115.700 -0.379 0.000 2.489 65 S HA -0.001 4.478 4.470 0.015 0.000 0.228 65 S C 0.033 174.259 174.600 -0.624 0.000 0.995 65 S CA 0.467 58.321 58.200 -0.578 0.000 0.934 65 S CB 0.056 62.757 63.200 -0.833 0.000 0.771 65 S HN 0.177 nan 8.310 nan 0.000 0.522 66 F N 1.750 121.644 119.950 -0.094 0.000 2.385 66 F HA 0.381 4.918 4.527 0.015 0.000 0.360 66 F C -0.023 175.723 175.800 -0.089 0.000 1.122 66 F CA -0.951 56.990 58.000 -0.098 0.000 1.090 66 F CB 0.810 39.738 39.000 -0.119 0.000 1.150 66 F HN -0.030 nan 8.300 nan 0.000 0.472 67 L N 6.321 127.590 121.223 0.077 0.000 2.328 67 L HA 0.378 4.727 4.340 0.015 0.000 0.280 67 L C -0.526 176.331 176.870 -0.021 0.000 1.111 67 L CA -0.297 54.546 54.840 0.006 0.000 0.909 67 L CB 0.096 42.145 42.059 -0.016 0.000 1.277 67 L HN 0.281 nan 8.230 nan 0.000 0.433 68 V N 5.476 125.353 119.914 -0.063 0.000 2.465 68 V HA 0.410 4.539 4.120 0.015 0.000 0.279 68 V C 0.081 176.074 176.094 -0.168 0.000 1.045 68 V CA -0.578 61.636 62.300 -0.142 0.000 0.938 68 V CB 1.522 33.209 31.823 -0.227 0.000 0.986 68 V HN 0.646 nan 8.190 nan 0.000 0.467 69 Q N 3.155 122.860 119.800 -0.159 0.000 2.275 69 Q HA 0.552 4.902 4.340 0.015 0.000 0.266 69 Q C -0.555 175.370 176.000 -0.126 0.000 1.002 69 Q CA -0.616 55.106 55.803 -0.135 0.000 0.761 69 Q CB 2.290 30.984 28.738 -0.073 0.000 1.255 69 Q HN 0.825 nan 8.270 nan 0.000 0.446 70 A N 2.421 125.152 122.820 -0.148 0.000 3.056 70 A HA 0.562 4.892 4.320 0.015 0.000 0.274 70 A C 1.134 178.726 177.584 0.014 0.000 1.661 70 A CA 0.623 52.639 52.037 -0.034 0.000 1.363 70 A CB -0.956 18.059 19.000 0.025 0.000 1.139 70 A HN 1.039 nan 8.150 nan 0.000 0.598 71 G N 2.609 111.415 108.800 0.010 0.000 2.677 71 G HA2 -0.485 3.484 3.960 0.015 0.000 0.321 71 G HA3 -0.485 3.484 3.960 0.015 0.000 0.321 71 G C 1.119 176.022 174.900 0.004 0.000 1.181 71 G CA 1.105 46.215 45.100 0.017 0.000 0.965 71 G HN 0.665 nan 8.290 nan 0.000 0.548 72 N N 0.475 119.182 118.700 0.012 0.000 2.000 72 N HA 0.069 4.818 4.740 0.015 0.000 0.197 72 N C 1.039 176.542 175.510 -0.012 0.000 1.076 72 N CA 1.566 54.619 53.050 0.004 0.000 0.869 72 N CB -0.392 38.103 38.487 0.014 0.000 1.068 72 N HN 0.516 nan 8.380 nan 0.000 0.426 73 V N 2.029 121.936 119.914 -0.011 0.000 2.583 73 V HA -0.117 4.013 4.120 0.015 0.000 0.302 73 V C 0.475 176.523 176.094 -0.077 0.000 1.033 73 V CA 0.505 62.785 62.300 -0.033 0.000 1.194 73 V CB 0.107 31.917 31.823 -0.022 0.000 0.879 73 V HN 0.336 nan 8.190 nan 0.000 0.482 74 Q N 5.137 124.893 119.800 -0.074 0.000 2.314 74 Q HA 0.435 4.785 4.340 0.015 0.000 0.258 74 Q C -0.945 174.971 176.000 -0.138 0.000 0.954 74 Q CA -0.437 55.306 55.803 -0.100 0.000 0.890 74 Q CB 0.824 29.520 28.738 -0.070 0.000 1.210 74 Q HN 0.706 nan 8.270 nan 0.000 0.410 75 L N 3.108 124.206 121.223 -0.208 0.000 2.344 75 L HA 0.565 4.915 4.340 0.015 0.000 0.272 75 L C -0.111 176.658 176.870 -0.167 0.000 1.035 75 L CA -1.007 53.678 54.840 -0.258 0.000 0.807 75 L CB 1.602 43.354 42.059 -0.511 0.000 1.237 75 L HN 0.701 nan 8.230 nan 0.000 0.442 76 R N 1.032 121.458 120.500 -0.123 0.000 2.428 76 R HA 0.456 4.805 4.340 0.015 0.000 0.294 76 R C -1.250 175.009 176.300 -0.067 0.000 1.000 76 R CA -0.413 55.648 56.100 -0.065 0.000 0.960 76 R CB 1.457 31.737 30.300 -0.033 0.000 1.076 76 R HN 0.368 nan 8.270 nan 0.000 0.475 77 V N 6.914 126.807 119.914 -0.036 0.000 2.184 77 V HA 0.263 4.392 4.120 0.015 0.000 0.262 77 V C 0.379 176.456 176.094 -0.029 0.000 1.209 77 V CA -0.709 61.572 62.300 -0.032 0.000 1.070 77 V CB -0.504 31.331 31.823 0.021 0.000 1.244 77 V HN 0.668 nan 8.190 nan 0.000 0.477 78 I N 2.784 123.337 120.570 -0.030 0.000 2.775 78 I HA 0.338 4.517 4.170 0.015 0.000 0.290 78 I C 1.351 177.469 176.117 0.003 0.000 1.203 78 I CA 0.639 61.927 61.300 -0.019 0.000 1.433 78 I CB -0.257 37.734 38.000 -0.015 0.000 1.354 78 I HN 0.727 nan 8.210 nan 0.000 0.579 79 G N 5.100 113.921 108.800 0.034 0.000 3.153 79 G HA2 -0.221 3.748 3.960 0.015 0.000 0.345 79 G HA3 -0.221 3.748 3.960 0.015 0.000 0.345 79 G C -0.358 174.622 174.900 0.134 0.000 0.281 79 G CA -0.154 44.998 45.100 0.086 0.000 1.226 79 G HN 1.160 nan 8.290 nan 0.000 0.571 80 H N -0.483 118.574 119.070 -0.021 0.000 2.690 80 H HA 0.851 5.416 4.556 0.015 0.000 0.368 80 H C -0.198 175.112 175.328 -0.030 0.000 1.150 80 H CA -1.088 54.930 56.048 -0.049 0.000 1.174 80 H CB 1.829 31.602 29.762 0.018 0.000 1.684 80 H HN 1.262 nan 8.280 nan 0.000 0.538 81 S N 2.827 118.436 115.700 -0.151 0.000 2.605 81 S HA 0.291 4.770 4.470 0.015 0.000 0.279 81 S C -0.409 174.142 174.600 -0.082 0.000 1.166 81 S CA -0.958 57.145 58.200 -0.161 0.000 0.975 81 S CB 1.168 64.304 63.200 -0.107 0.000 1.111 81 S HN 0.790 nan 8.310 nan 0.000 0.465 82 M N 2.497 122.063 119.600 -0.057 0.000 2.240 82 M HA 0.370 4.859 4.480 0.015 0.000 0.333 82 M C -0.316 175.987 176.300 0.005 0.000 1.110 82 M CA 0.551 55.850 55.300 -0.001 0.000 1.173 82 M CB 0.753 33.374 32.600 0.035 0.000 1.458 82 M HN 0.904 nan 8.290 nan 0.000 0.458 83 Q N 4.265 124.079 119.800 0.023 0.000 2.709 83 Q HA 0.291 4.640 4.340 0.015 0.000 0.232 83 Q C -0.608 175.399 176.000 0.012 0.000 0.856 83 Q CA -0.651 55.166 55.803 0.024 0.000 0.788 83 Q CB 0.549 29.318 28.738 0.051 0.000 1.386 83 Q HN 1.030 nan 8.270 nan 0.000 0.453 84 N N 1.426 120.124 118.700 -0.003 0.000 1.758 84 N HA -0.306 4.443 4.740 0.015 0.000 0.152 84 N C 0.098 175.592 175.510 -0.027 0.000 0.558 84 N CA 2.235 55.271 53.050 -0.024 0.000 1.229 84 N CB -1.437 37.025 38.487 -0.042 0.000 1.337 84 N HN 0.688 nan 8.380 nan 0.000 0.432 85 C N 1.461 120.732 119.300 -0.048 0.000 3.183 85 C HA 0.477 4.946 4.460 0.015 0.000 0.285 85 C C 1.507 176.555 174.990 0.097 0.000 1.313 85 C CA -0.611 58.394 59.018 -0.021 0.000 1.711 85 C CB -0.986 26.655 27.740 -0.165 0.000 2.135 85 C HN 0.226 nan 8.230 nan 0.000 0.651 86 L N 0.220 121.478 121.223 0.058 0.000 2.770 86 L HA 0.568 4.917 4.340 0.015 0.000 0.229 86 L C -0.213 176.692 176.870 0.058 0.000 1.173 86 L CA -0.427 54.459 54.840 0.076 0.000 0.871 86 L CB 0.322 42.429 42.059 0.081 0.000 1.682 86 L HN 0.045 nan 8.230 nan 0.000 0.523 87 L N 0.495 121.733 121.223 0.025 0.000 2.470 87 L HA 0.388 4.737 4.340 0.015 0.000 0.268 87 L C -0.951 175.884 176.870 -0.058 0.000 0.964 87 L CA -0.534 54.280 54.840 -0.044 0.000 0.839 87 L CB 2.247 44.215 42.059 -0.152 0.000 1.276 87 L HN 0.546 nan 8.230 nan 0.000 0.403 88 R N 3.705 124.164 120.500 -0.069 0.000 2.230 88 R HA 0.451 4.801 4.340 0.015 0.000 0.337 88 R C -1.075 175.104 176.300 -0.202 0.000 1.063 88 R CA -0.869 55.131 56.100 -0.166 0.000 0.935 88 R CB 0.822 31.070 30.300 -0.085 0.000 1.121 88 R HN 0.228 nan 8.270 nan 0.000 0.486 89 L N 3.638 124.699 121.223 -0.271 0.000 2.292 89 L HA 0.256 4.605 4.340 0.015 0.000 0.284 89 L C 0.236 176.991 176.870 -0.191 0.000 1.065 89 L CA -0.025 54.671 54.840 -0.239 0.000 0.806 89 L CB 0.804 42.676 42.059 -0.310 0.000 1.175 89 L HN 0.283 nan 8.230 nan 0.000 0.431 90 K N 3.372 123.703 120.400 -0.116 0.000 2.130 90 K HA 0.737 5.066 4.320 0.015 0.000 0.268 90 K C -0.582 175.977 176.600 -0.067 0.000 0.983 90 K CA -0.540 55.699 56.287 -0.081 0.000 0.893 90 K CB 2.368 34.840 32.500 -0.046 0.000 1.066 90 K HN 0.437 nan 8.250 nan 0.000 0.450 91 V N -1.363 118.526 119.914 -0.041 0.000 3.078 91 V HA 0.290 4.420 4.120 0.015 0.000 0.311 91 V C 0.148 176.243 176.094 0.002 0.000 1.138 91 V CA -0.968 61.301 62.300 -0.052 0.000 1.007 91 V CB 1.982 33.712 31.823 -0.155 0.000 1.045 91 V HN 0.770 nan 8.190 nan 0.000 0.432 92 D N 0.645 121.037 120.400 -0.014 0.000 2.396 92 D HA 0.138 4.787 4.640 0.015 0.000 0.255 92 D C 0.233 176.565 176.300 0.053 0.000 1.224 92 D CA 0.295 54.303 54.000 0.014 0.000 0.894 92 D CB -0.465 40.335 40.800 -0.001 0.000 0.939 92 D HN 0.747 nan 8.370 nan 0.000 0.506 93 T N -0.729 113.895 114.554 0.116 0.000 3.395 93 T HA 0.184 4.543 4.350 0.015 0.000 0.330 93 T C -0.915 173.991 174.700 0.343 0.000 1.076 93 T CA -0.818 61.410 62.100 0.213 0.000 1.070 93 T CB 1.535 70.561 68.868 0.263 0.000 1.119 93 T HN 0.009 nan 8.240 nan 0.000 0.462 94 S N 2.669 118.480 115.700 0.184 0.000 2.533 94 S HA 0.154 4.634 4.470 0.015 0.000 0.282 94 S C 0.457 175.041 174.600 -0.026 0.000 1.304 94 S CA -0.460 57.787 58.200 0.079 0.000 1.063 94 S CB -0.075 63.134 63.200 0.015 0.000 0.881 94 S HN 0.617 nan 8.310 nan 0.000 0.493 95 N N 6.249 124.670 118.700 -0.465 0.000 2.406 95 N HA 0.196 4.945 4.740 0.015 0.000 0.265 95 N C -1.205 174.010 175.510 -0.493 0.000 1.203 95 N CA -2.011 50.404 53.050 -1.058 0.000 0.945 95 N CB 1.018 38.137 38.487 -2.280 0.000 1.165 95 N HN 0.381 nan 8.380 nan 0.000 0.485 96 P HA -0.163 nan 4.420 nan 0.000 0.221 96 P C 0.123 177.343 177.300 -0.134 0.000 1.145 96 P CA 1.381 64.404 63.100 -0.129 0.000 0.795 96 P CB 0.337 32.006 31.700 -0.051 0.000 0.775 97 K N -1.121 119.161 120.400 -0.197 0.000 2.374 97 K HA 0.120 4.449 4.320 0.015 0.000 0.196 97 K C 0.449 176.957 176.600 -0.154 0.000 1.023 97 K CA -0.069 56.134 56.287 -0.139 0.000 1.103 97 K CB -0.086 32.350 32.500 -0.106 0.000 0.848 97 K HN 0.019 nan 8.250 nan 0.000 0.528 98 T N 3.807 118.224 114.554 -0.228 0.000 2.903 98 T HA -0.015 4.344 4.350 0.015 0.000 0.299 98 T C -2.261 172.419 174.700 -0.034 0.000 1.041 98 T CA -0.326 61.669 62.100 -0.175 0.000 1.138 98 T CB 0.325 69.092 68.868 -0.170 0.000 1.040 98 T HN 0.098 nan 8.240 nan 0.000 0.524 99 P HA 0.409 nan 4.420 nan 0.000 0.289 99 P C -0.798 176.633 177.300 0.217 0.000 1.302 99 P CA -1.128 62.035 63.100 0.105 0.000 0.923 99 P CB 0.780 32.535 31.700 0.091 0.000 1.238 100 K N 1.560 122.044 120.400 0.140 0.000 2.437 100 K HA 0.054 4.383 4.320 0.015 0.000 0.277 100 K C -0.838 175.883 176.600 0.202 0.000 1.073 100 K CA 0.454 56.813 56.287 0.120 0.000 1.105 100 K CB -0.541 31.991 32.500 0.054 0.000 0.881 100 K HN 0.559 nan 8.250 nan 0.000 0.475 101 Y N 1.640 121.996 120.300 0.093 0.000 2.615 101 Y HA 0.555 5.114 4.550 0.015 0.000 0.341 101 Y C -1.686 174.331 175.900 0.196 0.000 1.089 101 Y CA -1.269 56.938 58.100 0.180 0.000 1.049 101 Y CB 1.332 40.015 38.460 0.371 0.000 1.296 101 Y HN 0.463 nan 8.280 nan 0.000 0.470 102 K N 1.996 122.599 120.400 0.339 0.000 2.546 102 K HA 0.477 4.806 4.320 0.015 0.000 0.264 102 K C -2.146 174.797 176.600 0.573 0.000 0.937 102 K CA -0.723 55.719 56.287 0.259 0.000 0.833 102 K CB 2.177 34.718 32.500 0.069 0.000 1.378 102 K HN 0.730 nan 8.250 nan 0.000 0.432 103 F N 2.135 122.170 119.950 0.141 0.000 2.411 103 F HA 0.318 4.854 4.527 0.016 0.000 0.355 103 F C 0.602 176.441 175.800 0.064 0.000 1.117 103 F CA -0.992 57.082 58.000 0.124 0.000 1.139 103 F CB 1.873 40.903 39.000 0.050 0.000 1.120 103 F HN 0.373 nan 8.300 nan 0.000 0.493 104 V N 2.881 122.904 119.914 0.181 0.000 3.126 104 V HA 0.654 4.784 4.120 0.015 0.000 0.314 104 V C -1.074 175.094 176.094 0.123 0.000 1.138 104 V CA -1.172 61.205 62.300 0.128 0.000 1.034 104 V CB 2.179 34.059 31.823 0.096 0.000 1.075 104 V HN 0.799 nan 8.190 nan 0.000 0.442 105 R N 2.418 123.006 120.500 0.146 0.000 2.310 105 R HA 0.568 4.917 4.340 0.015 0.000 0.316 105 R C -0.758 175.685 176.300 0.239 0.000 1.004 105 R CA -0.733 55.510 56.100 0.238 0.000 0.900 105 R CB 1.071 31.497 30.300 0.211 0.000 1.152 105 R HN 0.871 nan 8.270 nan 0.000 0.513 106 I N 2.455 123.169 120.570 0.239 0.000 2.892 106 I HA -0.081 4.098 4.170 0.015 0.000 0.287 106 I C -0.035 176.111 176.117 0.048 0.000 1.205 106 I CA 0.824 62.185 61.300 0.102 0.000 1.409 106 I CB 0.746 38.783 38.000 0.062 0.000 1.367 106 I HN 0.553 nan 8.210 nan 0.000 0.597 107 Q N 6.815 126.645 119.800 0.050 0.000 2.235 107 Q HA 0.448 4.797 4.340 0.015 0.000 0.256 107 Q C -2.286 173.721 176.000 0.013 0.000 0.951 107 Q CA -2.121 53.709 55.803 0.045 0.000 0.890 107 Q CB 0.961 29.733 28.738 0.056 0.000 1.279 107 Q HN 0.333 nan 8.270 nan 0.000 0.444 108 P HA 0.035 nan 4.420 nan 0.000 0.264 108 P C 0.621 177.905 177.300 -0.027 0.000 1.183 108 P CA 1.117 64.193 63.100 -0.041 0.000 0.763 108 P CB 0.423 32.068 31.700 -0.092 0.000 0.807 109 G N 1.509 110.288 108.800 -0.035 0.000 2.279 109 G HA2 -0.225 3.744 3.960 0.015 0.000 0.223 109 G HA3 -0.225 3.744 3.960 0.015 0.000 0.223 109 G C 0.259 175.153 174.900 -0.009 0.000 1.015 109 G CA -0.348 44.737 45.100 -0.025 0.000 0.621 109 G HN 0.560 nan 8.290 nan 0.000 0.506 110 Q N 1.105 120.914 119.800 0.015 0.000 2.471 110 Q HA 0.527 4.876 4.340 0.015 0.000 0.223 110 Q C 0.439 176.461 176.000 0.036 0.000 1.045 110 Q CA 0.903 56.734 55.803 0.047 0.000 0.956 110 Q CB 0.730 29.517 28.738 0.082 0.000 1.249 110 Q HN 0.581 nan 8.270 nan 0.000 0.549 111 T N -1.297 113.288 114.554 0.051 0.000 2.906 111 T HA 0.747 5.106 4.350 0.015 0.000 0.295 111 T C -0.782 173.965 174.700 0.080 0.000 1.061 111 T CA -0.846 61.218 62.100 -0.060 0.000 1.000 111 T CB 0.825 69.633 68.868 -0.100 0.000 1.103 111 T HN 0.493 nan 8.240 nan 0.000 0.486 112 F N -1.320 118.608 119.950 -0.038 0.000 2.675 112 F HA 0.860 5.396 4.527 0.016 0.000 0.324 112 F C -0.361 175.353 175.800 -0.144 0.000 1.106 112 F CA -1.405 56.544 58.000 -0.085 0.000 0.970 112 F CB 1.038 39.977 39.000 -0.102 0.000 1.385 112 F HN 0.534 nan 8.300 nan 0.000 0.489 113 S N 0.563 116.184 115.700 -0.132 0.000 2.585 113 S HA 0.645 5.124 4.470 0.015 0.000 0.277 113 S C -0.725 173.786 174.600 -0.149 0.000 1.241 113 S CA -0.669 57.357 58.200 -0.291 0.000 1.041 113 S CB 1.653 64.551 63.200 -0.503 0.000 0.987 113 S HN 0.481 nan 8.310 nan 0.000 0.512 114 V N 3.617 123.445 119.914 -0.143 0.000 2.370 114 V HA 0.339 4.468 4.120 0.015 0.000 0.283 114 V C -0.357 175.695 176.094 -0.071 0.000 1.023 114 V CA -0.632 61.666 62.300 -0.003 0.000 0.857 114 V CB 1.313 33.028 31.823 -0.180 0.000 0.985 114 V HN 0.706 nan 8.190 nan 0.000 0.443 115 L N 5.959 127.335 121.223 0.256 0.000 2.315 115 L HA 0.665 5.014 4.340 0.015 0.000 0.278 115 L C 0.643 177.592 176.870 0.131 0.000 1.088 115 L CA 0.142 55.099 54.840 0.196 0.000 0.899 115 L CB 0.400 42.625 42.059 0.278 0.000 1.277 115 L HN 0.714 nan 8.230 nan 0.000 0.431 116 A N 4.905 127.759 122.820 0.056 0.000 2.354 116 A HA 0.582 4.911 4.320 0.015 0.000 0.281 116 A C -0.132 177.496 177.584 0.074 0.000 1.174 116 A CA -0.256 51.863 52.037 0.137 0.000 0.828 116 A CB -0.343 18.762 19.000 0.175 0.000 1.099 116 A HN 0.852 nan 8.150 nan 0.000 0.516 117 C N 0.908 120.181 119.300 -0.046 0.000 2.898 117 C HA 0.875 5.344 4.460 0.015 0.000 0.304 117 C C -0.889 173.951 174.990 -0.250 0.000 1.237 117 C CA -1.398 57.597 59.018 -0.039 0.000 1.529 117 C CB -0.068 27.703 27.740 0.051 0.000 2.021 117 C HN 0.736 nan 8.230 nan 0.000 0.474 118 Y N 0.346 120.701 120.300 0.091 0.000 2.468 118 Y HA 0.434 4.993 4.550 0.015 0.000 0.342 118 Y C 0.861 176.789 175.900 0.046 0.000 1.021 118 Y CA -0.267 57.875 58.100 0.071 0.000 1.079 118 Y CB 0.947 39.452 38.460 0.075 0.000 1.226 118 Y HN 0.955 nan 8.280 nan 0.000 0.460 119 N N 0.709 119.507 118.700 0.164 0.000 2.708 119 N HA -0.224 4.525 4.740 0.015 0.000 0.251 119 N C 0.765 176.312 175.510 0.062 0.000 1.017 119 N CA 0.690 53.794 53.050 0.090 0.000 0.742 119 N CB -1.088 37.452 38.487 0.089 0.000 0.943 119 N HN 1.196 nan 8.380 nan 0.000 0.539 120 G N -1.169 107.656 108.800 0.041 0.000 2.225 120 G HA2 -0.310 3.659 3.960 0.015 0.000 0.267 120 G HA3 -0.310 3.659 3.960 0.015 0.000 0.267 120 G C -0.155 174.776 174.900 0.051 0.000 1.024 120 G CA 0.515 45.632 45.100 0.029 0.000 0.784 120 G HN 0.958 nan 8.290 nan 0.000 0.507 121 S N -0.500 115.246 115.700 0.077 0.000 2.614 121 S HA 0.635 5.114 4.470 0.015 0.000 0.288 121 S C -2.718 171.947 174.600 0.109 0.000 1.137 121 S CA -1.666 56.586 58.200 0.085 0.000 0.992 121 S CB 2.951 66.200 63.200 0.082 0.000 1.026 121 S HN 0.033 nan 8.310 nan 0.000 0.486 122 P HA 0.027 nan 4.420 nan 0.000 0.255 122 P C 0.459 177.838 177.300 0.132 0.000 1.161 122 P CA 0.498 63.661 63.100 0.105 0.000 0.768 122 P CB 0.505 32.255 31.700 0.085 0.000 0.746 123 S N 2.532 118.337 115.700 0.175 0.000 2.460 123 S HA 0.356 4.835 4.470 0.015 0.000 0.226 123 S C 0.758 175.458 174.600 0.167 0.000 1.057 123 S CA 0.947 59.271 58.200 0.207 0.000 0.948 123 S CB -0.033 63.386 63.200 0.364 0.000 0.822 123 S HN 0.562 nan 8.310 nan 0.000 0.512 124 G N -0.415 108.482 108.800 0.162 0.000 2.506 124 G HA2 0.521 4.490 3.960 0.015 0.000 0.292 124 G HA3 0.521 4.490 3.960 0.015 0.000 0.292 124 G C -2.129 172.829 174.900 0.098 0.000 1.425 124 G CA -0.065 45.120 45.100 0.142 0.000 0.788 124 G HN 0.501 nan 8.290 nan 0.000 0.490 125 V N 0.260 120.224 119.914 0.084 0.000 2.971 125 V HA 0.933 5.062 4.120 0.015 0.000 0.309 125 V C -1.737 174.374 176.094 0.027 0.000 1.130 125 V CA -0.751 61.532 62.300 -0.028 0.000 0.964 125 V CB 1.964 33.823 31.823 0.059 0.000 1.029 125 V HN 1.586 nan 8.190 nan 0.000 0.427 126 Y N 2.124 122.424 120.300 0.001 0.000 2.604 126 Y HA 0.746 5.306 4.550 0.016 0.000 0.331 126 Y C -0.880 174.956 175.900 -0.106 0.000 1.158 126 Y CA -1.249 56.813 58.100 -0.062 0.000 1.056 126 Y CB 1.201 39.611 38.460 -0.084 0.000 1.330 126 Y HN 0.608 nan 8.280 nan 0.000 0.457 127 Q N 0.904 120.759 119.800 0.092 0.000 2.312 127 Q HA 0.707 5.056 4.340 0.015 0.000 0.236 127 Q C -1.420 174.538 176.000 -0.070 0.000 0.965 127 Q CA -0.002 55.763 55.803 -0.064 0.000 0.894 127 Q CB 1.493 30.161 28.738 -0.117 0.000 1.225 127 Q HN 0.900 nan 8.270 nan 0.000 0.478 128 C N 1.730 120.842 119.300 -0.314 0.000 3.006 128 C HA 0.861 5.330 4.460 0.015 0.000 0.359 128 C C -1.285 173.312 174.990 -0.654 0.000 1.103 128 C CA -0.345 58.408 59.018 -0.443 0.000 1.286 128 C CB 1.164 28.571 27.740 -0.555 0.000 1.694 128 C HN 0.882 nan 8.230 nan 0.000 0.511 129 A N 4.192 126.764 122.820 -0.413 0.000 2.330 129 A HA 0.772 5.102 4.320 0.015 0.000 0.327 129 A C -0.440 177.011 177.584 -0.222 0.000 1.155 129 A CA -0.469 51.385 52.037 -0.305 0.000 0.803 129 A CB 0.904 19.796 19.000 -0.181 0.000 1.208 129 A HN 0.940 nan 8.150 nan 0.000 0.477 130 M N 4.088 123.618 119.600 -0.117 0.000 2.455 130 M HA 0.221 4.711 4.480 0.015 0.000 0.331 130 M C 0.497 176.762 176.300 -0.059 0.000 1.481 130 M CA -0.379 54.905 55.300 -0.027 0.000 1.362 130 M CB -0.427 32.187 32.600 0.024 0.000 1.564 130 M HN 0.644 nan 8.290 nan 0.000 0.458 131 R N 5.004 125.469 120.500 -0.057 0.000 2.873 131 R HA 0.061 4.411 4.340 0.015 0.000 0.267 131 R C -1.922 174.299 176.300 -0.131 0.000 1.009 131 R CA -1.232 54.822 56.100 -0.076 0.000 1.152 131 R CB -0.972 29.298 30.300 -0.049 0.000 1.047 131 R HN 0.417 nan 8.270 nan 0.000 0.470 132 P HA 0.017 nan 4.420 nan 0.000 0.249 132 P C 0.399 177.477 177.300 -0.371 0.000 1.229 132 P CA 0.531 63.489 63.100 -0.237 0.000 0.788 132 P CB 0.051 31.669 31.700 -0.137 0.000 1.072 133 N N -0.575 117.983 118.700 -0.236 0.000 2.230 133 N HA -0.045 4.704 4.740 0.015 0.000 0.202 133 N C 0.404 175.933 175.510 0.031 0.000 1.119 133 N CA -0.222 52.748 53.050 -0.133 0.000 0.851 133 N CB -0.562 37.928 38.487 0.005 0.000 0.990 133 N HN 0.099 nan 8.380 nan 0.000 0.497 134 H N -1.497 117.658 119.070 0.141 0.000 4.580 134 H HA -0.180 4.385 4.556 0.016 0.000 0.103 134 H C 0.386 175.901 175.328 0.312 0.000 0.617 134 H CA 1.575 57.757 56.048 0.224 0.000 1.189 134 H CB -2.331 27.602 29.762 0.286 0.000 0.548 134 H HN 0.596 nan 8.280 nan 0.000 0.662 135 T N 0.871 115.648 114.554 0.371 0.000 2.701 135 T HA 0.478 4.837 4.350 0.015 0.000 0.303 135 T C 0.866 175.649 174.700 0.138 0.000 1.030 135 T CA 0.091 62.329 62.100 0.229 0.000 1.010 135 T CB 1.399 70.341 68.868 0.124 0.000 1.007 135 T HN 0.485 nan 8.240 nan 0.000 0.532 136 I N -2.353 118.278 120.570 0.102 0.000 2.775 136 I HA 0.549 4.728 4.170 0.015 0.000 0.295 136 I C -1.214 174.926 176.117 0.038 0.000 1.287 136 I CA -1.300 60.022 61.300 0.038 0.000 1.029 136 I CB 2.344 40.355 38.000 0.018 0.000 1.282 136 I HN 0.786 nan 8.210 nan 0.000 0.426 137 K N 4.239 124.622 120.400 -0.027 0.000 2.354 137 K HA 0.784 5.114 4.320 0.015 0.000 0.257 137 K C -0.206 176.379 176.600 -0.026 0.000 1.062 137 K CA -0.609 55.644 56.287 -0.057 0.000 0.971 137 K CB 1.390 33.819 32.500 -0.119 0.000 1.305 137 K HN 0.914 nan 8.250 nan 0.000 0.449 138 G N 0.560 109.454 108.800 0.156 0.000 3.175 138 G HA2 0.320 4.289 3.960 0.015 0.000 0.255 138 G HA3 0.320 4.289 3.960 0.015 0.000 0.255 138 G C -1.246 173.553 174.900 -0.168 0.000 1.352 138 G CA -0.792 44.227 45.100 -0.136 0.000 1.037 138 G HN 0.366 nan 8.290 nan 0.000 0.556 139 S N -0.442 114.912 115.700 -0.577 0.000 2.520 139 S HA 0.669 5.148 4.470 0.015 0.000 0.324 139 S C -1.462 172.885 174.600 -0.422 0.000 1.069 139 S CA -0.680 57.325 58.200 -0.324 0.000 1.121 139 S CB -0.401 62.634 63.200 -0.275 0.000 0.971 139 S HN 0.287 nan 8.310 nan 0.000 0.463 140 F N 5.107 125.074 119.950 0.027 0.000 2.577 140 F HA 0.437 4.974 4.527 0.015 0.000 0.344 140 F C 0.072 175.989 175.800 0.195 0.000 1.145 140 F CA -0.875 57.155 58.000 0.050 0.000 0.996 140 F CB 1.247 40.134 39.000 -0.188 0.000 1.248 140 F HN 0.283 nan 8.300 nan 0.000 0.447 141 L N 2.110 123.656 121.223 0.538 0.000 2.456 141 L HA 0.285 4.634 4.340 0.015 0.000 0.257 141 L C 0.461 177.602 176.870 0.453 0.000 1.162 141 L CA -0.734 54.368 54.840 0.437 0.000 0.808 141 L CB 0.563 42.831 42.059 0.348 0.000 1.136 141 L HN 0.528 nan 8.230 nan 0.000 0.466 142 N N 0.682 119.561 118.700 0.297 0.000 2.483 142 N HA 0.166 4.915 4.740 0.015 0.000 0.264 142 N C 0.515 176.193 175.510 0.279 0.000 1.197 142 N CA 1.149 54.334 53.050 0.225 0.000 0.927 142 N CB 0.934 39.512 38.487 0.152 0.000 1.065 142 N HN 0.733 nan 8.380 nan 0.000 0.461 143 G N 1.449 110.368 108.800 0.198 0.000 2.163 143 G HA2 -0.234 3.736 3.960 0.015 0.000 0.213 143 G HA3 -0.234 3.736 3.960 0.015 0.000 0.213 143 G C 0.509 175.468 174.900 0.098 0.000 0.991 143 G CA 0.467 45.686 45.100 0.198 0.000 0.653 143 G HN 0.901 nan 8.290 nan 0.000 0.518 144 S N -1.501 114.161 115.700 -0.063 0.000 2.540 144 S HA 0.211 4.690 4.470 0.015 0.000 0.218 144 S C 1.676 176.130 174.600 -0.243 0.000 0.977 144 S CA 0.895 58.867 58.200 -0.379 0.000 0.918 144 S CB -0.036 62.987 63.200 -0.295 0.000 0.806 144 S HN 0.602 nan 8.310 nan 0.000 0.496 145 C N 2.126 121.294 119.300 -0.220 0.000 2.514 145 C HA 0.275 4.744 4.460 0.015 0.000 0.289 145 C C 2.178 176.983 174.990 -0.309 0.000 1.458 145 C CA 0.542 59.367 59.018 -0.321 0.000 1.669 145 C CB -1.884 25.734 27.740 -0.203 0.000 1.613 145 C HN 0.840 nan 8.230 nan 0.000 0.594 146 G N -0.339 108.328 108.800 -0.223 0.000 2.784 146 G HA2 0.096 4.065 3.960 0.015 0.000 0.208 146 G HA3 0.096 4.065 3.960 0.015 0.000 0.208 146 G C 0.616 175.437 174.900 -0.132 0.000 1.120 146 G CA 0.425 45.407 45.100 -0.197 0.000 0.774 146 G HN 0.573 nan 8.290 nan 0.000 0.528 147 S N 0.434 116.087 115.700 -0.078 0.000 2.566 147 S HA 0.392 4.871 4.470 0.015 0.000 0.280 147 S C 0.253 174.920 174.600 0.111 0.000 1.343 147 S CA -0.051 58.170 58.200 0.036 0.000 1.036 147 S CB 1.543 64.801 63.200 0.098 0.000 0.866 147 S HN 0.897 nan 8.310 nan 0.000 0.526 148 V N -1.438 118.590 119.914 0.190 0.000 3.103 148 V HA 1.016 5.145 4.120 0.015 0.000 0.318 148 V C 0.298 176.654 176.094 0.436 0.000 1.114 148 V CA -0.647 61.805 62.300 0.253 0.000 1.020 148 V CB 1.385 33.335 31.823 0.212 0.000 1.085 148 V HN 1.141 nan 8.190 nan 0.000 0.446 149 G N 0.779 109.822 108.800 0.405 0.000 2.495 149 G HA2 0.842 4.811 3.960 0.015 0.000 0.318 149 G HA3 0.842 4.811 3.960 0.015 0.000 0.318 149 G C -1.326 173.716 174.900 0.236 0.000 1.257 149 G CA -0.657 44.645 45.100 0.336 0.000 0.962 149 G HN 1.444 nan 8.290 nan 0.000 0.483 150 F N -0.674 119.289 119.950 0.021 0.000 2.686 150 F HA 0.639 5.175 4.527 0.016 0.000 0.311 150 F C -0.861 174.849 175.800 -0.151 0.000 1.128 150 F CA -1.545 56.337 58.000 -0.197 0.000 0.946 150 F CB 1.480 40.210 39.000 -0.449 0.000 1.336 150 F HN 0.345 nan 8.300 nan 0.000 0.457 151 N N 0.967 119.518 118.700 -0.248 0.000 2.328 151 N HA 0.684 5.434 4.740 0.015 0.000 0.299 151 N C -1.567 173.553 175.510 -0.650 0.000 1.179 151 N CA -0.580 52.101 53.050 -0.614 0.000 0.793 151 N CB 3.072 41.378 38.487 -0.301 0.000 1.366 151 N HN 0.530 nan 8.380 nan 0.000 0.493 152 I N 0.525 120.344 120.570 -1.252 0.000 2.693 152 I HA 0.305 4.484 4.170 0.015 0.000 0.303 152 I C -0.984 175.012 176.117 -0.200 0.000 1.025 152 I CA -0.687 60.294 61.300 -0.533 0.000 1.086 152 I CB 1.977 39.797 38.000 -0.301 0.000 1.268 152 I HN 0.479 nan 8.210 nan 0.000 0.440 153 D N 4.928 125.346 120.400 0.029 0.000 2.470 153 D HA 0.235 4.884 4.640 0.015 0.000 0.233 153 D C -0.164 176.399 176.300 0.439 0.000 1.372 153 D CA -0.499 53.650 54.000 0.248 0.000 0.994 153 D CB 0.765 41.703 40.800 0.230 0.000 1.377 153 D HN 0.744 nan 8.370 nan 0.000 0.586 154 Y N 1.609 121.936 120.300 0.046 0.000 2.734 154 Y HA -0.458 4.102 4.550 0.015 0.000 0.481 154 Y C 1.188 177.107 175.900 0.032 0.000 1.145 154 Y CA 2.232 60.354 58.100 0.037 0.000 2.851 154 Y CB -1.094 37.381 38.460 0.025 0.000 1.011 154 Y HN 0.664 nan 8.280 nan 0.000 0.572 155 D N -3.035 117.490 120.400 0.209 0.000 2.301 155 D HA 0.051 4.700 4.640 0.015 0.000 0.532 155 D C -0.363 175.979 176.300 0.071 0.000 0.978 155 D CA 0.541 54.609 54.000 0.114 0.000 1.078 155 D CB -1.029 39.836 40.800 0.109 0.000 1.478 155 D HN 0.308 nan 8.370 nan 0.000 0.425 156 C N 3.142 122.477 119.300 0.060 0.000 2.289 156 C HA 0.606 5.075 4.460 0.015 0.000 0.340 156 C C 0.495 175.476 174.990 -0.015 0.000 1.152 156 C CA -0.285 58.749 59.018 0.027 0.000 1.650 156 C CB -1.151 26.588 27.740 -0.001 0.000 2.203 156 C HN 0.142 nan 8.230 nan 0.000 0.511 157 V N 7.432 127.328 119.914 -0.029 0.000 2.572 157 V HA 0.268 4.397 4.120 0.015 0.000 0.291 157 V C 0.569 176.519 176.094 -0.239 0.000 1.039 157 V CA 0.482 62.655 62.300 -0.211 0.000 1.055 157 V CB 1.436 33.051 31.823 -0.346 0.000 0.969 157 V HN 0.982 nan 8.190 nan 0.000 0.482 158 S N 5.219 120.714 115.700 -0.342 0.000 2.667 158 S HA 0.618 5.097 4.470 0.015 0.000 0.304 158 S C -0.884 173.558 174.600 -0.264 0.000 1.135 158 S CA -0.579 57.513 58.200 -0.180 0.000 1.125 158 S CB 0.362 63.519 63.200 -0.072 0.000 0.996 158 S HN 0.341 nan 8.310 nan 0.000 0.474 159 F N 1.908 121.846 119.950 -0.021 0.000 2.438 159 F HA 0.365 4.901 4.527 0.015 0.000 0.356 159 F C 1.530 177.211 175.800 -0.198 0.000 1.099 159 F CA -0.964 56.936 58.000 -0.167 0.000 1.185 159 F CB 0.784 39.518 39.000 -0.444 0.000 1.115 159 F HN 0.860 nan 8.300 nan 0.000 0.526 160 C N 1.539 120.827 119.300 -0.019 0.000 3.911 160 C HA 0.432 4.901 4.460 0.015 0.000 0.318 160 C C -0.623 174.389 174.990 0.037 0.000 1.643 160 C CA -0.724 58.287 59.018 -0.012 0.000 1.845 160 C CB -1.256 26.468 27.740 -0.026 0.000 2.981 160 C HN 0.724 nan 8.230 nan 0.000 0.656 161 Y N 1.508 121.681 120.300 -0.212 0.000 2.479 161 Y HA 0.694 5.253 4.550 0.016 0.000 0.338 161 Y C -1.023 174.824 175.900 -0.087 0.000 1.055 161 Y CA -1.012 56.994 58.100 -0.157 0.000 1.023 161 Y CB 1.695 39.930 38.460 -0.376 0.000 1.287 161 Y HN 0.349 nan 8.280 nan 0.000 0.447 162 M N 5.906 125.111 119.600 -0.658 0.000 2.326 162 M HA 0.391 4.880 4.480 0.015 0.000 0.292 162 M C -2.320 173.584 176.300 -0.660 0.000 1.081 162 M CA -0.673 54.344 55.300 -0.472 0.000 0.919 162 M CB 1.342 33.750 32.600 -0.320 0.000 1.634 162 M HN 0.866 nan 8.290 nan 0.000 0.451 163 H N 3.454 122.197 119.070 -0.545 0.000 2.594 163 H HA 0.421 4.986 4.556 0.015 0.000 0.304 163 H C -0.429 174.712 175.328 -0.313 0.000 1.068 163 H CA 0.302 56.080 56.048 -0.449 0.000 1.308 163 H CB 0.528 30.023 29.762 -0.444 0.000 1.409 163 H HN 0.801 nan 8.280 nan 0.000 0.460 164 H N 4.462 123.338 119.070 -0.323 0.000 2.460 164 H HA 0.149 4.714 4.556 0.015 0.000 0.297 164 H C 0.441 175.607 175.328 -0.270 0.000 1.023 164 H CA 0.824 56.694 56.048 -0.295 0.000 1.321 164 H CB 0.811 30.456 29.762 -0.196 0.000 1.455 164 H HN 0.585 nan 8.280 nan 0.000 0.539 165 M N -0.620 119.058 119.600 0.130 0.000 2.813 165 M HA 0.426 4.915 4.480 0.015 0.000 0.270 165 M C -1.644 174.860 176.300 0.340 0.000 1.267 165 M CA -0.804 54.592 55.300 0.159 0.000 0.822 165 M CB 3.482 36.165 32.600 0.139 0.000 1.671 165 M HN -0.207 nan 8.290 nan 0.000 0.468 166 E N 1.930 122.279 120.200 0.248 0.000 2.402 166 E HA 0.486 4.845 4.350 0.015 0.000 0.244 166 E C -1.477 175.196 176.600 0.121 0.000 0.945 166 E CA -0.505 56.078 56.400 0.306 0.000 0.774 166 E CB 1.289 31.238 29.700 0.415 0.000 1.296 166 E HN 0.725 nan 8.360 nan 0.000 0.414 167 L N 5.057 126.292 121.223 0.019 0.000 2.529 167 L HA 0.034 4.384 4.340 0.015 0.000 0.287 167 L C -1.165 175.715 176.870 0.016 0.000 1.241 167 L CA -0.848 53.980 54.840 -0.021 0.000 0.857 167 L CB 0.071 42.080 42.059 -0.083 0.000 1.113 167 L HN 0.490 nan 8.230 nan 0.000 0.504 168 P HA -0.113 nan 4.420 nan 0.000 0.239 168 P C 1.139 178.452 177.300 0.022 0.000 1.184 168 P CA 0.954 64.074 63.100 0.033 0.000 0.760 168 P CB -0.078 31.642 31.700 0.034 0.000 0.884 169 T N -4.091 110.469 114.554 0.010 0.000 3.100 169 T HA 0.292 4.651 4.350 0.015 0.000 0.253 169 T C 1.450 176.137 174.700 -0.022 0.000 1.118 169 T CA 0.919 63.019 62.100 -0.001 0.000 1.058 169 T CB -0.793 68.076 68.868 0.002 0.000 0.953 169 T HN 0.222 nan 8.240 nan 0.000 0.515 170 G N 0.352 109.134 108.800 -0.029 0.000 2.179 170 G HA2 -0.175 3.794 3.960 0.015 0.000 0.220 170 G HA3 -0.175 3.794 3.960 0.015 0.000 0.220 170 G C -0.006 174.768 174.900 -0.210 0.000 0.990 170 G CA -0.090 44.975 45.100 -0.058 0.000 0.646 170 G HN 0.735 nan 8.290 nan 0.000 0.517 171 V N 0.041 119.826 119.914 -0.214 0.000 3.234 171 V HA 0.749 4.878 4.120 0.015 0.000 0.317 171 V C 0.396 176.274 176.094 -0.359 0.000 1.081 171 V CA -0.807 61.283 62.300 -0.350 0.000 1.037 171 V CB 1.413 33.149 31.823 -0.144 0.000 1.148 171 V HN 0.402 nan 8.190 nan 0.000 0.453 172 H N -0.207 118.934 119.070 0.118 0.000 2.572 172 H HA 0.807 5.372 4.556 0.016 0.000 0.359 172 H C -0.010 175.427 175.328 0.180 0.000 1.134 172 H CA -0.146 56.012 56.048 0.183 0.000 1.187 172 H CB 1.729 31.628 29.762 0.228 0.000 1.597 172 H HN 0.943 nan 8.280 nan 0.000 0.524 173 A N 1.738 124.764 122.820 0.344 0.000 2.312 173 A HA 0.952 5.282 4.320 0.015 0.000 0.310 173 A C 0.155 178.148 177.584 0.682 0.000 1.139 173 A CA -0.100 52.185 52.037 0.413 0.000 0.886 173 A CB 1.296 20.283 19.000 -0.023 0.000 1.350 173 A HN 0.904 nan 8.150 nan 0.000 0.479 174 G N -1.725 107.434 108.800 0.599 0.000 2.348 174 G HA2 0.636 4.606 3.960 0.015 0.000 0.296 174 G HA3 0.636 4.606 3.960 0.015 0.000 0.296 174 G C -0.723 173.914 174.900 -0.439 0.000 1.258 174 G CA 0.429 45.488 45.100 -0.069 0.000 0.868 174 G HN 1.795 nan 8.290 nan 0.000 0.488 175 T N -1.271 112.841 114.554 -0.737 0.000 2.900 175 T HA 0.620 4.980 4.350 0.015 0.000 0.303 175 T C -0.682 173.601 174.700 -0.695 0.000 1.142 175 T CA -0.146 61.485 62.100 -0.781 0.000 1.007 175 T CB 2.147 70.516 68.868 -0.831 0.000 1.156 175 T HN 0.903 nan 8.240 nan 0.000 0.490 176 D N 1.341 121.281 120.400 -0.766 0.000 2.372 176 D HA 0.037 4.686 4.640 0.015 0.000 0.243 176 D C 0.960 177.050 176.300 -0.349 0.000 1.297 176 D CA -0.942 52.783 54.000 -0.458 0.000 0.958 176 D CB 0.395 41.002 40.800 -0.320 0.000 1.114 176 D HN 0.368 nan 8.370 nan 0.000 0.496 177 L N 0.075 121.103 121.223 -0.325 0.000 2.672 177 L HA 0.039 4.388 4.340 0.015 0.000 0.236 177 L C 1.106 177.939 176.870 -0.063 0.000 1.186 177 L CA 0.628 55.231 54.840 -0.395 0.000 0.977 177 L CB -0.815 40.558 42.059 -1.143 0.000 1.203 177 L HN 0.363 nan 8.230 nan 0.000 0.448 178 E N -0.138 120.028 120.200 -0.056 0.000 2.476 178 E HA 0.173 4.532 4.350 0.015 0.000 0.199 178 E C 1.579 178.141 176.600 -0.064 0.000 1.021 178 E CA 0.568 56.963 56.400 -0.008 0.000 0.907 178 E CB 0.699 30.398 29.700 -0.001 0.000 0.974 178 E HN 0.432 nan 8.360 nan 0.000 0.489 179 G N 1.696 110.409 108.800 -0.145 0.000 2.157 179 G HA2 -0.297 3.672 3.960 0.015 0.000 0.248 179 G HA3 -0.297 3.672 3.960 0.015 0.000 0.248 179 G C 0.223 174.982 174.900 -0.234 0.000 0.979 179 G CA 0.177 45.174 45.100 -0.172 0.000 0.650 179 G HN 0.187 nan 8.290 nan 0.000 0.529 180 K N 0.119 120.385 120.400 -0.223 0.000 2.248 180 K HA 0.509 4.838 4.320 0.015 0.000 0.281 180 K C 0.150 176.602 176.600 -0.247 0.000 1.054 180 K CA -0.789 55.395 56.287 -0.172 0.000 0.903 180 K CB 0.620 33.058 32.500 -0.103 0.000 1.077 180 K HN 0.119 nan 8.250 nan 0.000 0.474 181 F N 2.350 122.165 119.950 -0.226 0.000 2.629 181 F HA -0.095 4.441 4.527 0.015 0.000 0.377 181 F C 0.459 176.210 175.800 -0.083 0.000 1.101 181 F CA 0.344 58.242 58.000 -0.169 0.000 1.301 181 F CB 0.294 39.264 39.000 -0.050 0.000 1.062 181 F HN 0.444 nan 8.300 nan 0.000 0.583 182 Y N 3.425 123.926 120.300 0.335 0.000 2.537 182 Y HA 0.349 4.909 4.550 0.016 0.000 0.339 182 Y C 0.952 177.042 175.900 0.317 0.000 1.066 182 Y CA 0.421 58.694 58.100 0.289 0.000 1.357 182 Y CB 0.098 38.790 38.460 0.388 0.000 1.175 182 Y HN 0.892 nan 8.280 nan 0.000 0.525 183 G N 4.509 113.353 108.800 0.074 0.000 2.587 183 G HA2 -0.201 3.768 3.960 0.015 0.000 0.212 183 G HA3 -0.201 3.768 3.960 0.015 0.000 0.212 183 G C -2.666 172.038 174.900 -0.326 0.000 1.327 183 G CA -0.632 44.305 45.100 -0.272 0.000 0.898 183 G HN 0.521 nan 8.290 nan 0.000 0.551 184 P HA 0.473 nan 4.420 nan 0.000 0.250 184 P C -0.687 176.204 177.300 -0.682 0.000 1.808 184 P CA -0.236 62.524 63.100 -0.567 0.000 1.117 184 P CB -0.454 30.948 31.700 -0.496 0.000 1.602 185 F N -0.504 119.250 119.950 -0.326 0.000 2.425 185 F HA 0.432 4.969 4.527 0.015 0.000 0.331 185 F C 0.655 175.935 175.800 -0.866 0.000 1.085 185 F CA -1.367 56.264 58.000 -0.615 0.000 1.028 185 F CB 1.550 40.066 39.000 -0.806 0.000 1.177 185 F HN -0.265 nan 8.300 nan 0.000 0.487 186 V N 2.728 122.394 119.914 -0.413 0.000 2.483 186 V HA 0.336 4.465 4.120 0.015 0.000 0.295 186 V C -0.781 175.160 176.094 -0.255 0.000 1.035 186 V CA -0.822 61.301 62.300 -0.296 0.000 0.896 186 V CB 1.480 33.223 31.823 -0.133 0.000 0.986 186 V HN 0.787 nan 8.190 nan 0.000 0.447 187 D N 7.439 127.858 120.400 0.031 0.000 2.455 187 D HA 0.215 4.864 4.640 0.015 0.000 0.234 187 D C -0.103 176.251 176.300 0.089 0.000 1.224 187 D CA -0.054 54.065 54.000 0.198 0.000 0.999 187 D CB -0.032 40.998 40.800 0.383 0.000 1.072 187 D HN 0.710 nan 8.370 nan 0.000 0.514 188 R N 1.790 122.325 120.500 0.058 0.000 3.737 188 R HA 0.016 4.365 4.340 0.015 0.000 0.240 188 R C -1.508 174.822 176.300 0.050 0.000 1.044 188 R CA -0.602 55.549 56.100 0.086 0.000 1.164 188 R CB 0.672 31.019 30.300 0.078 0.000 1.244 188 R HN 0.189 nan 8.270 nan 0.000 0.537 189 Q N 3.780 123.615 119.800 0.058 0.000 2.513 189 Q HA 0.182 4.531 4.340 0.015 0.000 0.227 189 Q C -0.525 175.498 176.000 0.039 0.000 1.257 189 Q CA 0.258 56.087 55.803 0.043 0.000 0.915 189 Q CB 0.897 29.662 28.738 0.045 0.000 1.507 189 Q HN 0.602 nan 8.270 nan 0.000 0.543 190 T N -1.594 112.980 114.554 0.033 0.000 2.858 190 T HA 0.454 4.813 4.350 0.015 0.000 0.285 190 T C 0.784 175.504 174.700 0.032 0.000 1.052 190 T CA -0.631 61.488 62.100 0.030 0.000 1.009 190 T CB 1.288 70.171 68.868 0.025 0.000 1.241 190 T HN 0.381 nan 8.240 nan 0.000 0.542 191 A N 0.326 123.163 122.820 0.029 0.000 2.253 191 A HA 0.047 4.376 4.320 0.015 0.000 0.203 191 A C 1.104 178.711 177.584 0.039 0.000 1.272 191 A CA 0.206 52.261 52.037 0.031 0.000 0.847 191 A CB -1.332 17.682 19.000 0.024 0.000 0.772 191 A HN 0.727 nan 8.150 nan 0.000 0.494 192 Q N -1.242 118.587 119.800 0.048 0.000 2.492 192 Q HA 0.566 4.915 4.340 0.015 0.000 0.238 192 Q C -0.164 175.898 176.000 0.103 0.000 1.045 192 Q CA 0.141 55.992 55.803 0.079 0.000 0.934 192 Q CB 0.450 29.255 28.738 0.112 0.000 1.276 192 Q HN 0.625 nan 8.270 nan 0.000 0.521 193 A N -0.008 122.906 122.820 0.156 0.000 2.565 193 A HA 0.612 4.942 4.320 0.015 0.000 0.298 193 A C -0.913 176.811 177.584 0.233 0.000 1.062 193 A CA -0.428 51.700 52.037 0.151 0.000 0.723 193 A CB 0.941 19.991 19.000 0.084 0.000 1.282 193 A HN 1.014 nan 8.150 nan 0.000 0.400 194 A N 1.084 124.048 122.820 0.241 0.000 2.547 194 A HA 0.501 4.831 4.320 0.015 0.000 0.233 194 A C 1.217 178.919 177.584 0.197 0.000 1.067 194 A CA 0.780 53.005 52.037 0.314 0.000 0.763 194 A CB -0.279 18.831 19.000 0.184 0.000 1.007 194 A HN 2.407 nan 8.150 nan 0.000 0.506 195 G N -0.515 108.399 108.800 0.191 0.000 2.518 195 G HA2 0.363 4.333 3.960 0.015 0.000 0.284 195 G HA3 0.363 4.333 3.960 0.015 0.000 0.284 195 G C 0.411 175.351 174.900 0.066 0.000 1.362 195 G CA 0.549 45.706 45.100 0.095 0.000 1.065 195 G HN 1.175 nan 8.290 nan 0.000 0.561 196 T N -0.389 114.187 114.554 0.037 0.000 3.016 196 T HA 0.318 4.678 4.350 0.015 0.000 0.335 196 T C -0.327 174.377 174.700 0.006 0.000 1.176 196 T CA -0.553 61.559 62.100 0.020 0.000 0.987 196 T CB 0.034 68.909 68.868 0.012 0.000 1.073 196 T HN 0.470 nan 8.240 nan 0.000 0.547 197 D N 3.386 123.788 120.400 0.003 0.000 2.372 197 D HA 0.357 5.007 4.640 0.015 0.000 0.243 197 D C 0.228 176.512 176.300 -0.027 0.000 1.121 197 D CA 0.185 54.176 54.000 -0.015 0.000 0.898 197 D CB 1.112 41.903 40.800 -0.015 0.000 1.202 197 D HN 0.601 nan 8.370 nan 0.000 0.428 198 T N -0.559 113.972 114.554 -0.038 0.000 2.900 198 T HA 0.513 4.873 4.350 0.015 0.000 0.295 198 T C -0.084 174.587 174.700 -0.048 0.000 1.044 198 T CA -0.920 61.157 62.100 -0.038 0.000 0.995 198 T CB 1.222 70.071 68.868 -0.032 0.000 1.072 198 T HN 0.238 nan 8.240 nan 0.000 0.473 199 T N 2.560 117.086 114.554 -0.047 0.000 2.926 199 T HA 0.323 4.682 4.350 0.015 0.000 0.307 199 T C 0.429 175.100 174.700 -0.049 0.000 1.059 199 T CA -0.218 61.849 62.100 -0.056 0.000 1.122 199 T CB -0.028 68.805 68.868 -0.058 0.000 0.972 199 T HN 0.568 nan 8.240 nan 0.000 0.545 200 I N 3.346 123.883 120.570 -0.055 0.000 2.268 200 I HA 0.100 4.280 4.170 0.015 0.000 0.290 200 I C 1.686 177.788 176.117 -0.025 0.000 1.125 200 I CA -0.304 60.971 61.300 -0.041 0.000 1.236 200 I CB 0.332 38.304 38.000 -0.048 0.000 1.469 200 I HN 0.727 nan 8.210 nan 0.000 0.512 201 T N 4.785 119.330 114.554 -0.015 0.000 2.544 201 T HA -0.281 4.078 4.350 0.015 0.000 0.264 201 T C 1.907 176.618 174.700 0.020 0.000 1.096 201 T CA 2.081 64.181 62.100 -0.000 0.000 1.181 201 T CB -0.220 68.650 68.868 0.003 0.000 0.864 201 T HN 0.663 nan 8.240 nan 0.000 0.415 202 L N 1.276 122.512 121.223 0.023 0.000 2.270 202 L HA -0.174 4.175 4.340 0.015 0.000 0.217 202 L C 1.849 178.752 176.870 0.055 0.000 1.107 202 L CA 1.598 56.461 54.840 0.039 0.000 0.772 202 L CB -0.372 41.704 42.059 0.028 0.000 0.902 202 L HN 0.151 nan 8.230 nan 0.000 0.439 203 N N -0.798 117.927 118.700 0.041 0.000 2.376 203 N HA -0.042 4.708 4.740 0.015 0.000 0.177 203 N C 1.722 177.288 175.510 0.093 0.000 1.024 203 N CA 1.413 54.496 53.050 0.055 0.000 0.893 203 N CB -0.017 38.476 38.487 0.010 0.000 0.980 203 N HN 0.311 nan 8.380 nan 0.000 0.439 204 V N 1.349 121.305 119.914 0.071 0.000 2.407 204 V HA -0.062 4.067 4.120 0.015 0.000 0.245 204 V C 2.338 178.536 176.094 0.173 0.000 1.041 204 V CA 0.928 63.300 62.300 0.120 0.000 1.040 204 V CB -0.477 31.370 31.823 0.040 0.000 0.671 204 V HN 0.175 nan 8.190 nan 0.000 0.455 205 L N 0.488 121.784 121.223 0.123 0.000 2.017 205 L HA -0.134 4.215 4.340 0.015 0.000 0.208 205 L C 2.890 179.917 176.870 0.262 0.000 1.073 205 L CA 1.598 56.530 54.840 0.154 0.000 0.745 205 L CB -1.066 41.103 42.059 0.184 0.000 0.894 205 L HN 0.353 nan 8.230 nan 0.000 0.432 206 A N 0.103 123.052 122.820 0.215 0.000 1.881 206 A HA -0.320 4.009 4.320 0.015 0.000 0.219 206 A C 2.015 179.718 177.584 0.198 0.000 1.215 206 A CA 2.328 54.479 52.037 0.191 0.000 0.648 206 A CB -1.413 17.668 19.000 0.136 0.000 0.832 206 A HN 0.650 nan 8.150 nan 0.000 0.455 207 W N 0.628 121.907 121.300 -0.035 0.000 2.318 207 W HA -0.201 4.468 4.660 0.015 0.000 0.313 207 W C 1.917 178.309 176.519 -0.212 0.000 1.221 207 W CA 2.010 59.257 57.345 -0.164 0.000 1.266 207 W CB -0.588 28.792 29.460 -0.134 0.000 1.150 207 W HN 0.294 nan 8.180 nan 0.000 0.496 208 L N -0.720 120.343 121.223 -0.267 0.000 1.990 208 L HA -0.333 4.016 4.340 0.015 0.000 0.213 208 L C 2.471 179.133 176.870 -0.345 0.000 1.072 208 L CA 2.049 56.572 54.840 -0.529 0.000 0.755 208 L CB -1.514 40.294 42.059 -0.418 0.000 0.889 208 L HN 0.010 nan 8.230 nan 0.000 0.432 209 Y N -0.084 120.110 120.300 -0.178 0.000 2.132 209 Y HA -0.363 4.196 4.550 0.016 0.000 0.280 209 Y C 2.642 178.417 175.900 -0.208 0.000 1.193 209 Y CA 1.556 59.577 58.100 -0.132 0.000 1.157 209 Y CB -0.637 37.777 38.460 -0.076 0.000 0.966 209 Y HN 0.214 nan 8.280 nan 0.000 0.511 210 A N -0.276 122.424 122.820 -0.200 0.000 1.972 210 A HA -0.089 4.240 4.320 0.015 0.000 0.219 210 A C 2.365 179.663 177.584 -0.477 0.000 1.169 210 A CA 1.504 53.283 52.037 -0.430 0.000 0.635 210 A CB -1.098 17.322 19.000 -0.967 0.000 0.810 210 A HN 0.423 nan 8.150 nan 0.000 0.446 211 A N -0.910 121.570 122.820 -0.566 0.000 2.067 211 A HA 0.116 4.446 4.320 0.015 0.000 0.219 211 A C 2.068 179.547 177.584 -0.175 0.000 1.158 211 A CA 1.559 53.338 52.037 -0.429 0.000 0.661 211 A CB -0.443 18.226 19.000 -0.551 0.000 0.801 211 A HN 0.342 nan 8.150 nan 0.000 0.452 212 V N 0.349 120.173 119.914 -0.150 0.000 2.725 212 V HA -0.087 4.042 4.120 0.015 0.000 0.247 212 V C 2.156 178.202 176.094 -0.080 0.000 1.058 212 V CA 1.073 63.299 62.300 -0.122 0.000 1.080 212 V CB -0.265 31.471 31.823 -0.146 0.000 0.713 212 V HN 0.549 nan 8.190 nan 0.000 0.465 213 I N 0.598 121.132 120.570 -0.060 0.000 2.617 213 I HA -0.084 4.095 4.170 0.015 0.000 0.256 213 I C 0.880 176.990 176.117 -0.012 0.000 1.167 213 I CA 1.308 62.597 61.300 -0.019 0.000 1.469 213 I CB -0.962 37.044 38.000 0.011 0.000 1.098 213 I HN 0.417 nan 8.210 nan 0.000 0.436 214 N N 1.383 120.067 118.700 -0.027 0.000 2.378 214 N HA 0.221 4.970 4.740 0.015 0.000 0.243 214 N C 0.868 176.369 175.510 -0.014 0.000 1.137 214 N CA 0.079 53.128 53.050 -0.002 0.000 0.862 214 N CB 0.281 38.781 38.487 0.022 0.000 1.116 214 N HN 0.343 nan 8.380 nan 0.000 0.499 215 G N 1.118 109.898 108.800 -0.033 0.000 2.385 215 G HA2 -0.307 3.662 3.960 0.015 0.000 0.284 215 G HA3 -0.307 3.662 3.960 0.015 0.000 0.284 215 G C 0.549 175.433 174.900 -0.026 0.000 0.899 215 G CA 0.505 45.579 45.100 -0.043 0.000 1.204 215 G HN 0.375 nan 8.290 nan 0.000 0.486 216 D N -0.284 120.102 120.400 -0.024 0.000 2.183 216 D HA 0.003 4.652 4.640 0.015 0.000 0.205 216 D C 2.046 178.354 176.300 0.013 0.000 0.962 216 D CA 0.620 54.656 54.000 0.061 0.000 0.849 216 D CB -0.052 40.816 40.800 0.113 0.000 0.978 216 D HN 0.602 nan 8.370 nan 0.000 0.488 217 R N -0.363 119.978 120.500 -0.265 0.000 4.183 217 R HA -0.236 4.113 4.340 0.015 0.000 0.408 217 R C 2.082 177.965 176.300 -0.696 0.000 0.870 217 R CA 2.006 57.786 56.100 -0.534 0.000 1.788 217 R CB -1.752 28.393 30.300 -0.258 0.000 2.415 217 R HN 0.440 nan 8.270 nan 0.000 0.490 218 W N 0.986 122.024 121.300 -0.437 0.000 2.311 218 W HA -0.315 4.353 4.660 0.015 0.000 0.326 218 W C 1.702 178.053 176.519 -0.279 0.000 1.239 218 W CA 1.646 58.839 57.345 -0.254 0.000 1.258 218 W CB -1.819 27.604 29.460 -0.061 0.000 1.165 218 W HN 0.211 nan 8.180 nan 0.000 0.466 219 F N 1.089 120.291 119.950 -1.248 0.000 2.141 219 F HA -0.261 4.275 4.527 0.015 0.000 0.300 219 F C 2.190 177.759 175.800 -0.386 0.000 1.079 219 F CA 1.684 59.007 58.000 -1.127 0.000 1.264 219 F CB -1.818 36.291 39.000 -1.485 0.000 1.011 219 F HN -0.026 nan 8.300 nan 0.000 0.487 220 L N 1.239 121.902 121.223 -0.935 0.000 2.021 220 L HA -0.221 4.129 4.340 0.015 0.000 0.215 220 L C 1.019 177.799 176.870 -0.149 0.000 1.074 220 L CA 1.503 56.061 54.840 -0.470 0.000 0.760 220 L CB -1.325 40.374 42.059 -0.601 0.000 0.889 220 L HN 0.209 nan 8.230 nan 0.000 0.433 221 N N 0.614 119.230 118.700 -0.140 0.000 2.305 221 N HA -0.061 4.688 4.740 0.015 0.000 0.232 221 N C -0.311 175.223 175.510 0.039 0.000 1.274 221 N CA 0.063 53.089 53.050 -0.041 0.000 0.870 221 N CB 0.140 38.620 38.487 -0.012 0.000 1.105 221 N HN 0.222 nan 8.380 nan 0.000 0.436 222 R N 0.648 121.091 120.500 -0.096 0.000 2.547 222 R HA -0.075 4.274 4.340 0.015 0.000 0.269 222 R C -0.262 176.009 176.300 -0.048 0.000 0.968 222 R CA 0.424 56.348 56.100 -0.293 0.000 1.101 222 R CB -0.499 29.660 30.300 -0.235 0.000 0.898 222 R HN 0.247 nan 8.270 nan 0.000 0.416 223 F N 0.227 120.195 119.950 0.031 0.000 2.348 223 F HA 0.408 4.944 4.527 0.015 0.000 0.308 223 F C 1.518 177.354 175.800 0.059 0.000 1.175 223 F CA -0.918 57.124 58.000 0.070 0.000 1.080 223 F CB -0.154 38.887 39.000 0.069 0.000 1.341 223 F HN 0.737 nan 8.300 nan 0.000 0.518 224 T N -2.580 112.123 114.554 0.249 0.000 2.844 224 T HA 0.685 5.044 4.350 0.015 0.000 0.274 224 T C -0.409 174.378 174.700 0.145 0.000 0.991 224 T CA -0.082 62.096 62.100 0.130 0.000 0.983 224 T CB 1.684 70.602 68.868 0.083 0.000 1.310 224 T HN 0.967 nan 8.240 nan 0.000 0.596 225 T N -0.568 114.041 114.554 0.093 0.000 2.838 225 T HA 0.687 5.046 4.350 0.015 0.000 0.292 225 T C -0.227 174.516 174.700 0.071 0.000 1.113 225 T CA -0.119 62.043 62.100 0.104 0.000 1.008 225 T CB 1.297 70.241 68.868 0.127 0.000 1.259 225 T HN 1.156 nan 8.240 nan 0.000 0.520 226 T N 0.760 115.362 114.554 0.081 0.000 2.937 226 T HA 0.563 4.923 4.350 0.015 0.000 0.283 226 T C 1.174 175.921 174.700 0.078 0.000 1.012 226 T CA -0.833 61.304 62.100 0.060 0.000 0.997 226 T CB 0.957 69.857 68.868 0.054 0.000 1.136 226 T HN 0.448 nan 8.240 nan 0.000 0.551 227 L N 1.784 123.039 121.223 0.055 0.000 1.899 227 L HA -0.007 4.343 4.340 0.015 0.000 0.223 227 L C 2.180 179.130 176.870 0.133 0.000 1.088 227 L CA 2.479 57.362 54.840 0.072 0.000 0.788 227 L CB -1.556 40.527 42.059 0.040 0.000 0.889 227 L HN 1.003 nan 8.230 nan 0.000 0.431 228 N N -1.806 116.948 118.700 0.090 0.000 2.627 228 N HA -0.137 4.612 4.740 0.015 0.000 0.196 228 N C 0.655 176.215 175.510 0.082 0.000 1.268 228 N CA 0.707 53.807 53.050 0.084 0.000 0.904 228 N CB -0.273 38.244 38.487 0.050 0.000 1.016 228 N HN 0.391 nan 8.380 nan 0.000 0.448 229 D N -0.915 119.549 120.400 0.106 0.000 2.349 229 D HA 0.014 4.663 4.640 0.015 0.000 0.214 229 D C 0.334 176.717 176.300 0.138 0.000 1.063 229 D CA 0.064 54.123 54.000 0.099 0.000 0.847 229 D CB 0.111 40.967 40.800 0.094 0.000 0.933 229 D HN 0.375 nan 8.370 nan 0.000 0.513 230 F N 1.449 121.405 119.950 0.010 0.000 2.399 230 F HA 0.036 4.570 4.527 0.012 0.000 0.282 230 F C 1.717 177.518 175.800 0.001 0.000 1.027 230 F CA 0.437 58.436 58.000 -0.002 0.000 1.333 230 F CB -0.092 38.902 39.000 -0.010 0.000 1.132 230 F HN -0.223 nan 8.300 nan 0.000 0.590 231 N N 1.507 120.237 118.700 0.051 0.000 2.132 231 N HA -0.260 4.489 4.740 0.015 0.000 0.191 231 N C 1.980 177.434 175.510 -0.093 0.000 1.015 231 N CA 1.697 54.723 53.050 -0.041 0.000 0.864 231 N CB -1.008 37.516 38.487 0.061 0.000 1.006 231 N HN 0.383 nan 8.380 nan 0.000 0.430 232 L N 0.106 121.300 121.223 -0.049 0.000 2.189 232 L HA -0.109 4.241 4.340 0.015 0.000 0.214 232 L C 1.638 178.465 176.870 -0.072 0.000 1.097 232 L CA 1.082 55.899 54.840 -0.039 0.000 0.764 232 L CB 0.103 42.160 42.059 -0.002 0.000 0.900 232 L HN 0.071 nan 8.230 nan 0.000 0.436 233 V N -1.843 117.968 119.914 -0.172 0.000 3.253 233 V HA 0.351 4.480 4.120 0.015 0.000 0.320 233 V C 1.482 177.414 176.094 -0.271 0.000 1.442 233 V CA 0.597 62.802 62.300 -0.157 0.000 1.097 233 V CB 0.599 32.336 31.823 -0.143 0.000 1.008 233 V HN 0.341 nan 8.190 nan 0.000 0.463 234 A N 1.096 123.707 122.820 -0.348 0.000 1.865 234 A HA 0.041 4.370 4.320 0.015 0.000 0.216 234 A C 2.064 179.655 177.584 0.012 0.000 1.315 234 A CA 1.529 53.413 52.037 -0.255 0.000 0.605 234 A CB -0.504 18.365 19.000 -0.217 0.000 0.984 234 A HN 0.425 nan 8.150 nan 0.000 0.470 235 M N -0.011 119.594 119.600 0.009 0.000 2.195 235 M HA -0.247 4.242 4.480 0.015 0.000 0.254 235 M C 1.589 177.912 176.300 0.038 0.000 1.083 235 M CA 2.102 57.424 55.300 0.036 0.000 1.069 235 M CB -1.740 30.866 32.600 0.010 0.000 1.364 235 M HN 0.359 nan 8.290 nan 0.000 0.403 236 K N 1.239 121.662 120.400 0.038 0.000 1.972 236 K HA -0.159 4.171 4.320 0.015 0.000 0.227 236 K C 1.611 178.202 176.600 -0.015 0.000 1.046 236 K CA 1.999 58.287 56.287 0.001 0.000 1.013 236 K CB -0.957 31.604 32.500 0.100 0.000 0.741 236 K HN 0.385 nan 8.250 nan 0.000 0.446 237 Y N 0.499 120.833 120.300 0.057 0.000 2.553 237 Y HA 0.118 4.676 4.550 0.014 0.000 0.303 237 Y C 0.092 176.102 175.900 0.184 0.000 1.194 237 Y CA 0.434 58.613 58.100 0.132 0.000 1.305 237 Y CB -0.692 37.871 38.460 0.172 0.000 1.045 237 Y HN 0.337 nan 8.280 nan 0.000 0.514 238 N N 0.019 118.872 118.700 0.255 0.000 2.744 238 N HA -0.224 4.525 4.740 0.015 0.000 0.263 238 N C -1.905 173.685 175.510 0.134 0.000 1.150 238 N CA 0.246 53.378 53.050 0.138 0.000 0.668 238 N CB -1.632 36.880 38.487 0.042 0.000 0.908 238 N HN 0.295 nan 8.380 nan 0.000 0.562 239 Y N 0.195 120.521 120.300 0.043 0.000 2.499 239 Y HA 0.411 4.969 4.550 0.013 0.000 0.347 239 Y C 0.864 176.797 175.900 0.055 0.000 0.987 239 Y CA -0.841 57.292 58.100 0.056 0.000 1.044 239 Y CB 1.321 39.813 38.460 0.054 0.000 1.245 239 Y HN 0.199 nan 8.280 nan 0.000 0.461 240 E N 3.529 123.860 120.200 0.217 0.000 2.481 240 E HA 0.022 4.381 4.350 0.015 0.000 0.263 240 E C -2.344 174.369 176.600 0.189 0.000 0.992 240 E CA -1.289 55.215 56.400 0.173 0.000 0.938 240 E CB 0.433 30.247 29.700 0.189 0.000 0.933 240 E HN 0.246 nan 8.360 nan 0.000 0.453 241 P HA -0.033 nan 4.420 nan 0.000 0.266 241 P C -0.667 176.659 177.300 0.044 0.000 1.215 241 P CA 0.019 63.168 63.100 0.080 0.000 0.763 241 P CB 0.319 32.034 31.700 0.025 0.000 0.806 242 L N 4.039 125.352 121.223 0.149 0.000 2.397 242 L HA 0.381 4.730 4.340 0.015 0.000 0.271 242 L C 0.428 177.252 176.870 -0.077 0.000 1.148 242 L CA 0.807 55.701 54.840 0.090 0.000 0.825 242 L CB 0.888 43.089 42.059 0.238 0.000 1.117 242 L HN 0.439 nan 8.230 nan 0.000 0.456 243 T N 1.831 116.247 114.554 -0.231 0.000 2.864 243 T HA 0.212 4.572 4.350 0.015 0.000 0.289 243 T C 0.460 175.150 174.700 -0.016 0.000 1.082 243 T CA -0.352 61.650 62.100 -0.164 0.000 1.009 243 T CB 1.608 70.296 68.868 -0.301 0.000 1.234 243 T HN 0.576 nan 8.240 nan 0.000 0.526 244 Q N 0.389 120.188 119.800 -0.002 0.000 2.119 244 Q HA -0.052 4.297 4.340 0.015 0.000 0.201 244 Q C 1.370 177.401 176.000 0.051 0.000 0.972 244 Q CA 2.793 58.610 55.803 0.022 0.000 0.847 244 Q CB -0.439 28.306 28.738 0.012 0.000 0.903 244 Q HN 0.852 nan 8.270 nan 0.000 0.433 245 D N -2.032 118.414 120.400 0.076 0.000 2.347 245 D HA -0.122 4.528 4.640 0.015 0.000 0.215 245 D C 1.112 177.510 176.300 0.164 0.000 0.976 245 D CA 0.755 54.814 54.000 0.098 0.000 0.884 245 D CB -0.545 40.306 40.800 0.084 0.000 0.915 245 D HN 0.485 nan 8.370 nan 0.000 0.526 246 H N -0.092 118.984 119.070 0.010 0.000 2.495 246 H HA -0.004 4.557 4.556 0.008 0.000 0.287 246 H C 1.804 177.129 175.328 -0.004 0.000 1.033 246 H CA 1.063 57.119 56.048 0.013 0.000 1.307 246 H CB 0.725 30.503 29.762 0.028 0.000 1.401 246 H HN 0.169 nan 8.280 nan 0.000 0.555 247 V N 0.076 120.055 119.914 0.108 0.000 2.341 247 V HA -0.142 3.987 4.120 0.015 0.000 0.240 247 V C 1.846 177.948 176.094 0.013 0.000 1.035 247 V CA 1.389 63.709 62.300 0.034 0.000 1.033 247 V CB -0.649 31.176 31.823 0.004 0.000 0.678 247 V HN 0.308 nan 8.190 nan 0.000 0.464 248 D N 1.056 121.466 120.400 0.015 0.000 2.228 248 D HA -0.199 4.450 4.640 0.015 0.000 0.203 248 D C 1.954 178.251 176.300 -0.004 0.000 0.988 248 D CA 1.447 55.448 54.000 0.002 0.000 0.864 248 D CB -0.647 40.155 40.800 0.002 0.000 0.928 248 D HN 0.456 nan 8.370 nan 0.000 0.469 249 I N -0.249 120.322 120.570 0.002 0.000 2.286 249 I HA -0.221 3.959 4.170 0.015 0.000 0.248 249 I C 1.711 177.818 176.117 -0.017 0.000 1.115 249 I CA 0.917 62.207 61.300 -0.016 0.000 1.392 249 I CB -0.025 37.957 38.000 -0.030 0.000 1.065 249 I HN 0.030 nan 8.210 nan 0.000 0.418 250 L N 0.354 121.571 121.223 -0.010 0.000 2.610 250 L HA 0.040 4.389 4.340 0.015 0.000 0.232 250 L C 2.284 179.147 176.870 -0.012 0.000 1.149 250 L CA 0.537 55.372 54.840 -0.010 0.000 0.872 250 L CB -0.859 41.192 42.059 -0.013 0.000 0.992 250 L HN 0.194 nan 8.230 nan 0.000 0.447 251 G N 1.294 110.086 108.800 -0.013 0.000 2.802 251 G HA2 -0.315 3.654 3.960 0.015 0.000 0.222 251 G HA3 -0.315 3.654 3.960 0.015 0.000 0.222 251 G C -0.474 174.418 174.900 -0.013 0.000 1.248 251 G CA 1.177 46.268 45.100 -0.015 0.000 0.787 251 G HN 0.274 nan 8.290 nan 0.000 0.643 252 P HA -0.188 nan 4.420 nan 0.000 0.227 252 P C 1.911 179.210 177.300 -0.002 0.000 1.141 252 P CA 1.837 64.934 63.100 -0.005 0.000 0.964 252 P CB -0.300 31.400 31.700 0.001 0.000 0.784 253 L N -1.698 119.525 121.223 -0.001 0.000 2.341 253 L HA 0.026 4.375 4.340 0.015 0.000 0.214 253 L C 2.639 179.501 176.870 -0.014 0.000 1.115 253 L CA 1.425 56.262 54.840 -0.005 0.000 0.820 253 L CB -1.557 40.500 42.059 -0.003 0.000 0.944 253 L HN 0.025 nan 8.230 nan 0.000 0.452 254 S N 0.612 116.302 115.700 -0.017 0.000 2.354 254 S HA -0.260 4.219 4.470 0.015 0.000 0.219 254 S C 2.301 176.890 174.600 -0.019 0.000 1.035 254 S CA 1.561 59.748 58.200 -0.021 0.000 1.037 254 S CB -0.417 62.770 63.200 -0.023 0.000 0.956 254 S HN 0.371 nan 8.310 nan 0.000 0.428 255 A N 1.155 123.966 122.820 -0.016 0.000 1.892 255 A HA -0.230 4.099 4.320 0.015 0.000 0.218 255 A C 2.346 179.922 177.584 -0.013 0.000 1.188 255 A CA 2.144 54.173 52.037 -0.014 0.000 0.631 255 A CB -1.304 17.689 19.000 -0.012 0.000 0.822 255 A HN 0.813 nan 8.150 nan 0.000 0.447 256 Q N -0.689 119.104 119.800 -0.012 0.000 2.050 256 Q HA -0.181 4.169 4.340 0.015 0.000 0.202 256 Q C 1.981 177.972 176.000 -0.015 0.000 0.980 256 Q CA 2.390 58.186 55.803 -0.011 0.000 0.840 256 Q CB -0.232 28.502 28.738 -0.008 0.000 0.898 256 Q HN 0.779 nan 8.270 nan 0.000 0.424 257 T N -3.770 110.773 114.554 -0.018 0.000 3.081 257 T HA 0.254 4.613 4.350 0.015 0.000 0.250 257 T C 0.943 175.630 174.700 -0.022 0.000 1.100 257 T CA 0.350 62.437 62.100 -0.022 0.000 1.038 257 T CB 0.268 69.121 68.868 -0.026 0.000 0.962 257 T HN 0.483 nan 8.240 nan 0.000 0.516 258 G N 1.672 110.460 108.800 -0.020 0.000 2.374 258 G HA2 -0.149 3.821 3.960 0.015 0.000 0.289 258 G HA3 -0.149 3.821 3.960 0.015 0.000 0.289 258 G C -0.282 174.605 174.900 -0.023 0.000 1.004 258 G CA 0.006 45.094 45.100 -0.020 0.000 1.292 258 G HN 0.704 nan 8.290 nan 0.000 0.502 259 I N 0.339 120.893 120.570 -0.025 0.000 2.637 259 I HA 0.454 4.634 4.170 0.015 0.000 0.285 259 I C 0.611 176.709 176.117 -0.032 0.000 1.222 259 I CA -0.738 60.544 61.300 -0.029 0.000 1.067 259 I CB 1.526 39.506 38.000 -0.034 0.000 1.279 259 I HN 0.591 nan 8.210 nan 0.000 0.441 260 A N 4.737 127.539 122.820 -0.031 0.000 2.536 260 A HA 0.236 4.565 4.320 0.015 0.000 0.234 260 A C 1.451 179.006 177.584 -0.049 0.000 1.076 260 A CA 0.367 52.383 52.037 -0.034 0.000 0.769 260 A CB 0.400 19.383 19.000 -0.029 0.000 1.020 260 A HN 0.782 nan 8.150 nan 0.000 0.508 261 V N 0.351 120.232 119.914 -0.056 0.000 2.295 261 V HA -0.238 3.891 4.120 0.015 0.000 0.246 261 V C 2.055 178.078 176.094 -0.119 0.000 1.049 261 V CA 2.167 64.417 62.300 -0.083 0.000 1.024 261 V CB -1.482 30.292 31.823 -0.082 0.000 0.648 261 V HN 0.703 nan 8.190 nan 0.000 0.447 262 L N 0.296 121.459 121.223 -0.100 0.000 2.265 262 L HA -0.105 4.244 4.340 0.015 0.000 0.215 262 L C 2.425 179.246 176.870 -0.082 0.000 1.117 262 L CA 1.822 56.597 54.840 -0.108 0.000 0.782 262 L CB -0.817 41.206 42.059 -0.061 0.000 0.914 262 L HN 0.347 nan 8.230 nan 0.000 0.441 263 D N -0.783 119.580 120.400 -0.061 0.000 2.289 263 D HA -0.093 4.556 4.640 0.015 0.000 0.207 263 D C 2.073 178.331 176.300 -0.069 0.000 0.966 263 D CA 0.697 54.668 54.000 -0.049 0.000 0.868 263 D CB 0.393 41.174 40.800 -0.031 0.000 0.943 263 D HN 0.230 nan 8.370 nan 0.000 0.514 264 M N 0.310 119.859 119.600 -0.085 0.000 2.098 264 M HA -0.091 4.398 4.480 0.015 0.000 0.262 264 M C 2.283 178.515 176.300 -0.113 0.000 1.072 264 M CA 1.248 56.495 55.300 -0.088 0.000 1.133 264 M CB -0.682 31.869 32.600 -0.082 0.000 1.344 264 M HN -0.006 nan 8.290 nan 0.000 0.414 265 C N 0.456 119.633 119.300 -0.205 0.000 2.349 265 C HA -0.274 4.196 4.460 0.015 0.000 0.274 265 C C 2.821 177.767 174.990 -0.073 0.000 1.178 265 C CA 1.377 60.182 59.018 -0.355 0.000 1.769 265 C CB -1.905 25.428 27.740 -0.677 0.000 2.047 265 C HN 0.744 nan 8.230 nan 0.000 0.448 266 A N 0.302 123.093 122.820 -0.048 0.000 1.929 266 A HA -0.199 4.131 4.320 0.015 0.000 0.221 266 A C 2.295 179.867 177.584 -0.021 0.000 1.211 266 A CA 3.111 55.151 52.037 0.004 0.000 0.657 266 A CB -1.001 17.981 19.000 -0.030 0.000 0.827 266 A HN 0.772 nan 8.150 nan 0.000 0.462 267 A N -1.167 121.622 122.820 -0.052 0.000 1.975 267 A HA 0.196 4.525 4.320 0.015 0.000 0.215 267 A C 2.088 179.646 177.584 -0.043 0.000 1.170 267 A CA 1.045 53.042 52.037 -0.066 0.000 0.656 267 A CB -0.442 18.512 19.000 -0.076 0.000 0.821 267 A HN 0.553 nan 8.150 nan 0.000 0.449 268 L N 0.514 121.730 121.223 -0.012 0.000 2.013 268 L HA -0.242 4.107 4.340 0.015 0.000 0.212 268 L C 2.405 179.259 176.870 -0.026 0.000 1.073 268 L CA 2.842 57.683 54.840 0.002 0.000 0.753 268 L CB -0.666 41.432 42.059 0.066 0.000 0.890 268 L HN 0.599 nan 8.230 nan 0.000 0.432 269 K N 0.534 120.985 120.400 0.084 0.000 2.074 269 K HA -0.268 4.061 4.320 0.015 0.000 0.209 269 K C 1.804 178.341 176.600 -0.105 0.000 1.048 269 K CA 2.253 58.536 56.287 -0.005 0.000 0.926 269 K CB -0.136 32.443 32.500 0.131 0.000 0.713 269 K HN 0.635 nan 8.250 nan 0.000 0.444 270 E N 0.692 120.844 120.200 -0.081 0.000 2.216 270 E HA -0.112 4.248 4.350 0.015 0.000 0.192 270 E C 2.081 178.605 176.600 -0.126 0.000 0.988 270 E CA 0.676 57.019 56.400 -0.095 0.000 0.834 270 E CB -0.321 29.325 29.700 -0.089 0.000 0.772 270 E HN 0.365 nan 8.360 nan 0.000 0.479 271 L N -0.012 121.133 121.223 -0.129 0.000 2.017 271 L HA -0.148 4.201 4.340 0.015 0.000 0.208 271 L C 1.879 178.624 176.870 -0.209 0.000 1.073 271 L CA 0.615 55.381 54.840 -0.123 0.000 0.745 271 L CB -0.502 41.508 42.059 -0.082 0.000 0.894 271 L HN 0.200 nan 8.230 nan 0.000 0.432 272 L N -0.590 120.416 121.223 -0.361 0.000 1.924 272 L HA -0.273 4.076 4.340 0.015 0.000 0.234 272 L C 2.214 178.640 176.870 -0.740 0.000 1.090 272 L CA 1.457 55.818 54.840 -0.800 0.000 0.816 272 L CB -1.318 40.104 42.059 -1.061 0.000 0.901 272 L HN 0.296 nan 8.230 nan 0.000 0.433 273 Q N -0.475 118.986 119.800 -0.566 0.000 1.475 273 Q HA -0.332 4.018 4.340 0.015 0.000 0.708 273 Q C 1.320 177.299 176.000 -0.035 0.000 0.902 273 Q CA 2.315 58.040 55.803 -0.130 0.000 0.858 273 Q CB -0.574 28.127 28.738 -0.062 0.000 0.985 273 Q HN 0.537 nan 8.270 nan 0.000 0.455 274 N N 0.794 119.478 118.700 -0.026 0.000 2.627 274 N HA 0.066 4.815 4.740 0.015 0.000 0.196 274 N C 0.673 176.182 175.510 -0.002 0.000 1.268 274 N CA 1.043 54.094 53.050 0.003 0.000 0.904 274 N CB -0.003 38.484 38.487 0.000 0.000 1.016 274 N HN 0.586 nan 8.380 nan 0.000 0.448 275 G N 0.866 109.653 108.800 -0.021 0.000 2.554 275 G HA2 -0.322 3.647 3.960 0.015 0.000 0.253 275 G HA3 -0.322 3.647 3.960 0.015 0.000 0.253 275 G C 0.259 175.147 174.900 -0.020 0.000 1.172 275 G CA 0.267 45.363 45.100 -0.007 0.000 0.950 275 G HN 0.371 nan 8.290 nan 0.000 0.557 276 M N -0.466 119.131 119.600 -0.006 0.000 2.477 276 M HA 0.266 4.755 4.480 0.015 0.000 0.457 276 M C -0.001 176.297 176.300 -0.003 0.000 1.097 276 M CA 0.726 56.022 55.300 -0.008 0.000 1.005 276 M CB 0.283 32.882 32.600 -0.001 0.000 2.114 276 M HN 0.721 nan 8.290 nan 0.000 0.710 277 N N 2.618 121.319 118.700 0.002 0.000 2.669 277 N HA -0.178 4.572 4.740 0.015 0.000 0.266 277 N C 0.781 176.292 175.510 0.003 0.000 1.024 277 N CA 1.543 54.595 53.050 0.004 0.000 0.766 277 N CB -1.307 37.180 38.487 0.001 0.000 0.898 277 N HN 0.912 nan 8.380 nan 0.000 0.548 278 G N -0.216 108.588 108.800 0.006 0.000 2.200 278 G HA2 -0.378 3.592 3.960 0.015 0.000 0.267 278 G HA3 -0.378 3.592 3.960 0.015 0.000 0.267 278 G C 0.295 175.197 174.900 0.003 0.000 0.993 278 G CA 0.959 46.062 45.100 0.006 0.000 0.701 278 G HN 0.651 nan 8.290 nan 0.000 0.524 279 R N 0.175 120.675 120.500 0.000 0.000 2.486 279 R HA 0.569 4.918 4.340 0.015 0.000 0.286 279 R C 0.431 176.731 176.300 0.000 0.000 0.999 279 R CA 0.154 56.253 56.100 -0.002 0.000 0.993 279 R CB 1.141 31.437 30.300 -0.008 0.000 1.084 279 R HN 0.335 nan 8.270 nan 0.000 0.487 280 T N 0.041 114.595 114.554 -0.000 0.000 2.829 280 T HA 0.474 4.833 4.350 0.015 0.000 0.282 280 T C 0.145 174.845 174.700 -0.000 0.000 0.990 280 T CA -0.717 61.385 62.100 0.003 0.000 1.028 280 T CB 0.603 69.473 68.868 0.003 0.000 0.951 280 T HN 0.404 nan 8.240 nan 0.000 0.460 281 I N 4.902 125.475 120.570 0.004 0.000 2.330 281 I HA 0.298 4.478 4.170 0.015 0.000 0.286 281 I C 0.244 176.363 176.117 0.002 0.000 1.025 281 I CA -0.799 60.501 61.300 -0.000 0.000 1.197 281 I CB 0.871 38.873 38.000 0.003 0.000 1.358 281 I HN 0.822 nan 8.210 nan 0.000 0.467 282 L N 6.882 128.100 121.223 -0.007 0.000 3.601 282 L HA -0.252 4.098 4.340 0.015 0.000 0.469 282 L C 1.257 178.130 176.870 0.005 0.000 1.294 282 L CA 0.613 55.448 54.840 -0.009 0.000 0.829 282 L CB -1.257 40.792 42.059 -0.017 0.000 1.628 282 L HN 1.072 nan 8.230 nan 0.000 0.868 283 G N -0.495 108.308 108.800 0.004 0.000 2.225 283 G HA2 -0.390 3.580 3.960 0.015 0.000 0.272 283 G HA3 -0.390 3.580 3.960 0.015 0.000 0.272 283 G C 0.489 175.400 174.900 0.017 0.000 0.996 283 G CA 0.996 46.102 45.100 0.009 0.000 0.710 283 G HN 0.696 nan 8.290 nan 0.000 0.522 284 S N -2.199 113.514 115.700 0.021 0.000 2.758 284 S HA 0.850 5.330 4.470 0.015 0.000 0.292 284 S C 1.219 175.834 174.600 0.025 0.000 1.131 284 S CA 0.772 58.990 58.200 0.029 0.000 0.997 284 S CB 1.678 64.904 63.200 0.043 0.000 1.111 284 S HN 0.366 nan 8.310 nan 0.000 0.552 285 T N 1.211 115.783 114.554 0.030 0.000 3.216 285 T HA 0.271 4.630 4.350 0.015 0.000 0.167 285 T C 0.157 174.881 174.700 0.039 0.000 0.905 285 T CA 0.087 62.205 62.100 0.029 0.000 1.042 285 T CB -0.764 68.120 68.868 0.026 0.000 1.787 285 T HN 0.774 nan 8.240 nan 0.000 0.355 286 I N 3.536 124.131 120.570 0.042 0.000 3.275 286 I HA -0.095 4.084 4.170 0.015 0.000 0.345 286 I C -0.304 175.851 176.117 0.063 0.000 1.202 286 I CA 0.153 61.483 61.300 0.051 0.000 1.483 286 I CB -0.340 37.684 38.000 0.040 0.000 1.293 286 I HN 0.316 nan 8.210 nan 0.000 0.508 287 L N 8.245 129.519 121.223 0.085 0.000 2.565 287 L HA 0.099 4.449 4.340 0.015 0.000 0.275 287 L C 0.793 177.726 176.870 0.106 0.000 1.137 287 L CA -0.203 54.702 54.840 0.108 0.000 0.915 287 L CB -0.537 41.621 42.059 0.164 0.000 1.232 287 L HN 0.668 nan 8.230 nan 0.000 0.473 288 E N 3.664 123.930 120.200 0.110 0.000 2.481 288 E HA -0.107 4.253 4.350 0.015 0.000 0.263 288 E C 0.350 177.029 176.600 0.131 0.000 0.992 288 E CA 0.485 56.959 56.400 0.124 0.000 0.938 288 E CB 0.920 30.745 29.700 0.208 0.000 0.933 288 E HN 0.632 nan 8.360 nan 0.000 0.453 289 D N 0.975 121.422 120.400 0.078 0.000 2.516 289 D HA -0.042 4.607 4.640 0.015 0.000 0.241 289 D C 0.378 176.693 176.300 0.026 0.000 1.246 289 D CA -0.086 53.957 54.000 0.071 0.000 0.808 289 D CB 0.089 40.906 40.800 0.029 0.000 1.147 289 D HN 0.363 nan 8.370 nan 0.000 0.527 290 E N 0.120 120.286 120.200 -0.056 0.000 2.368 290 E HA 0.207 4.566 4.350 0.015 0.000 0.188 290 E C -0.927 175.513 176.600 -0.267 0.000 1.061 290 E CA -0.120 56.181 56.400 -0.166 0.000 0.933 290 E CB 0.062 29.623 29.700 -0.232 0.000 1.091 290 E HN 0.158 nan 8.360 nan 0.000 0.458 291 F N 0.169 120.123 119.950 0.006 0.000 2.427 291 F HA 0.207 4.743 4.527 0.015 0.000 0.348 291 F C 0.593 176.401 175.800 0.013 0.000 1.125 291 F CA -0.986 57.015 58.000 0.001 0.000 0.989 291 F CB 1.675 40.675 39.000 0.000 0.000 1.165 291 F HN -0.159 nan 8.300 nan 0.000 0.442 292 T N 2.313 116.997 114.554 0.217 0.000 2.874 292 T HA 0.410 4.769 4.350 0.015 0.000 0.281 292 T C -2.610 172.183 174.700 0.155 0.000 0.994 292 T CA -2.463 59.726 62.100 0.149 0.000 1.015 292 T CB 1.492 70.440 68.868 0.133 0.000 1.028 292 T HN 0.273 nan 8.240 nan 0.000 0.523 293 P HA 0.187 nan 4.420 nan 0.000 0.266 293 P C -0.547 176.892 177.300 0.232 0.000 1.419 293 P CA 0.108 63.278 63.100 0.117 0.000 1.112 293 P CB -0.438 31.297 31.700 0.057 0.000 1.438 294 F N 2.802 122.760 119.950 0.013 0.000 1.709 294 F HA -0.174 4.362 4.527 0.016 0.000 0.317 294 F C 0.759 176.576 175.800 0.028 0.000 1.248 294 F CA 0.625 58.632 58.000 0.012 0.000 1.268 294 F CB -1.148 37.859 39.000 0.012 0.000 2.057 294 F HN 0.056 nan 8.300 nan 0.000 0.118 295 D N 1.404 121.768 120.400 -0.061 0.000 2.280 295 D HA -0.101 4.549 4.640 0.015 0.000 0.206 295 D C 2.113 178.366 176.300 -0.078 0.000 0.988 295 D CA 2.012 55.947 54.000 -0.108 0.000 0.886 295 D CB -0.056 40.832 40.800 0.146 0.000 0.914 295 D HN 0.350 nan 8.370 nan 0.000 0.473 296 V N -0.489 119.406 119.914 -0.032 0.000 2.426 296 V HA -0.081 4.048 4.120 0.015 0.000 0.242 296 V C 2.501 178.569 176.094 -0.043 0.000 1.036 296 V CA 0.475 62.728 62.300 -0.078 0.000 1.044 296 V CB -0.404 31.381 31.823 -0.063 0.000 0.688 296 V HN 0.029 nan 8.190 nan 0.000 0.462 297 V N 1.027 120.969 119.914 0.046 0.000 2.594 297 V HA -0.251 3.878 4.120 0.015 0.000 0.253 297 V C 2.685 178.805 176.094 0.043 0.000 1.069 297 V CA 2.510 64.865 62.300 0.092 0.000 1.082 297 V CB -0.716 31.241 31.823 0.224 0.000 0.680 297 V HN 0.621 nan 8.190 nan 0.000 0.469 298 R N 0.287 120.734 120.500 -0.089 0.000 2.057 298 R HA -0.199 4.150 4.340 0.015 0.000 0.229 298 R C 2.317 178.557 176.300 -0.100 0.000 1.136 298 R CA 2.063 58.068 56.100 -0.158 0.000 0.952 298 R CB -0.500 29.551 30.300 -0.415 0.000 0.848 298 R HN 0.504 nan 8.270 nan 0.000 0.430 299 Q N -0.284 119.448 119.800 -0.113 0.000 2.364 299 Q HA -0.056 4.293 4.340 0.015 0.000 0.209 299 Q C -0.472 175.489 176.000 -0.065 0.000 0.977 299 Q CA 0.921 56.673 55.803 -0.085 0.000 0.885 299 Q CB 0.188 28.866 28.738 -0.100 0.000 0.941 299 Q HN 0.460 nan 8.270 nan 0.000 0.464 300 C N 0.000 119.268 119.300 -0.053 0.000 2.653 300 C HA 0.000 4.469 4.460 0.015 0.000 0.325 300 C CA 0.000 58.996 59.018 -0.037 0.000 1.963 300 C CB 0.000 27.714 27.740 -0.044 0.000 2.134 300 C HN 0.000 nan 8.230 nan 0.000 0.568