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 3i1m_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.064 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 R N -0.308 120.229 120.500 0.061 0.000 2.784 2 R HA 0.202 4.542 4.340 -0.000 0.000 0.266 2 R C 0.942 177.304 176.300 0.104 0.000 1.044 2 R CA 0.336 56.488 56.100 0.087 0.000 1.151 2 R CB 0.032 30.372 30.300 0.067 0.000 1.037 2 R HN 0.756 nan 8.270 nan 0.000 0.478 3 Y N 1.898 122.213 120.300 0.025 0.000 2.014 3 Y HA -0.318 4.232 4.550 -0.000 0.000 0.270 3 Y C 1.434 177.345 175.900 0.017 0.000 1.145 3 Y CA 2.284 60.396 58.100 0.019 0.000 1.106 3 Y CB -0.123 38.346 38.460 0.015 0.000 0.968 3 Y HN 0.592 nan 8.280 nan 0.000 0.484 4 L N -1.845 119.131 121.223 -0.412 0.000 4.892 4 L HA -0.214 4.126 4.340 -0.000 0.000 0.403 4 L C 0.995 177.491 176.870 -0.623 0.000 0.913 4 L CA 0.828 55.425 54.840 -0.405 0.000 1.653 4 L CB -1.940 39.984 42.059 -0.226 0.000 1.780 4 L HN 0.628 nan 8.230 nan 0.000 0.597 5 G N -1.120 106.804 108.800 -1.460 0.000 2.509 5 G HA2 0.554 4.514 3.960 -0.000 0.000 0.269 5 G HA3 0.554 4.514 3.960 -0.000 0.000 0.269 5 G C -2.384 172.397 174.900 -0.199 0.000 1.416 5 G CA -0.508 44.112 45.100 -0.799 0.000 1.052 5 G HN 0.092 nan 8.290 nan 0.000 0.542 6 P HA 0.190 nan 4.420 nan 0.000 0.276 6 P C 0.437 177.897 177.300 0.267 0.000 1.264 6 P CA -0.230 62.955 63.100 0.141 0.000 0.769 6 P CB 1.091 32.853 31.700 0.104 0.000 0.840 7 K N 3.760 124.283 120.400 0.205 0.000 2.002 7 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 7 K C 1.543 178.190 176.600 0.079 0.000 1.048 7 K CA 0.980 57.368 56.287 0.169 0.000 0.930 7 K CB -0.774 31.796 32.500 0.118 0.000 0.714 7 K HN 0.170 nan 8.250 nan 0.000 0.438 8 L N 2.072 123.331 121.223 0.059 0.000 1.990 8 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 8 L C 2.751 179.633 176.870 0.020 0.000 1.072 8 L CA 2.053 56.910 54.840 0.029 0.000 0.755 8 L CB -1.148 40.925 42.059 0.023 0.000 0.889 8 L HN 0.426 nan 8.230 nan 0.000 0.432 9 K N 0.115 120.536 120.400 0.036 0.000 2.089 9 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 9 K C 2.268 178.867 176.600 -0.001 0.000 1.048 9 K CA 1.502 57.806 56.287 0.027 0.000 0.926 9 K CB -0.173 32.359 32.500 0.054 0.000 0.714 9 K HN 0.197 nan 8.250 nan 0.000 0.448 10 L N 0.375 121.584 121.223 -0.025 0.000 1.971 10 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 10 L C 2.624 179.457 176.870 -0.062 0.000 1.072 10 L CA 1.745 56.529 54.840 -0.092 0.000 0.758 10 L CB -0.567 41.378 42.059 -0.191 0.000 0.889 10 L HN 0.265 nan 8.230 nan 0.000 0.433 11 S N -1.141 114.535 115.700 -0.040 0.000 2.465 11 S HA -0.140 4.330 4.470 -0.000 0.000 0.241 11 S C 1.996 176.585 174.600 -0.019 0.000 1.000 11 S CA 0.944 59.129 58.200 -0.024 0.000 0.964 11 S CB -0.161 63.032 63.200 -0.011 0.000 0.763 11 S HN 0.262 nan 8.310 nan 0.000 0.512 12 R N 0.207 120.697 120.500 -0.017 0.000 2.055 12 R HA 0.062 4.402 4.340 -0.000 0.000 0.226 12 R C 2.522 178.814 176.300 -0.013 0.000 1.135 12 R CA 1.201 57.294 56.100 -0.011 0.000 0.959 12 R CB -0.364 29.934 30.300 -0.004 0.000 0.854 12 R HN 0.194 nan 8.270 nan 0.000 0.431 13 R N 1.660 122.149 120.500 -0.019 0.000 2.091 13 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 13 R C 1.664 177.947 176.300 -0.028 0.000 1.136 13 R CA 1.599 57.687 56.100 -0.021 0.000 0.959 13 R CB -0.195 30.088 30.300 -0.028 0.000 0.856 13 R HN 0.148 nan 8.270 nan 0.000 0.437 14 E N -0.622 119.557 120.200 -0.036 0.000 2.418 14 E HA 0.044 4.394 4.350 -0.000 0.000 0.197 14 E C 0.996 177.582 176.600 -0.023 0.000 1.026 14 E CA 0.929 57.306 56.400 -0.038 0.000 0.862 14 E CB -0.102 29.571 29.700 -0.045 0.000 0.799 14 E HN 0.589 nan 8.360 nan 0.000 0.518 15 G N 1.244 110.034 108.800 -0.016 0.000 2.147 15 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 15 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 15 G C 0.295 175.194 174.900 -0.002 0.000 1.005 15 G CA 0.828 45.922 45.100 -0.009 0.000 0.713 15 G HN 0.312 nan 8.290 nan 0.000 0.515 16 T N -1.235 113.320 114.554 0.002 0.000 2.731 16 T HA 0.513 4.863 4.350 -0.000 0.000 0.300 16 T C -1.071 173.638 174.700 0.015 0.000 1.283 16 T CA -0.320 61.789 62.100 0.015 0.000 1.005 16 T CB 1.908 70.797 68.868 0.036 0.000 1.420 16 T HN 0.145 nan 8.240 nan 0.000 0.503 17 D N -0.026 120.387 120.400 0.023 0.000 2.313 17 D HA 0.407 5.047 4.640 -0.000 0.000 0.247 17 D C 0.135 176.516 176.300 0.136 0.000 1.094 17 D CA -0.290 53.709 54.000 -0.001 0.000 0.925 17 D CB 0.685 41.399 40.800 -0.143 0.000 1.188 17 D HN 0.416 nan 8.370 nan 0.000 0.430 18 L N 2.329 123.645 121.223 0.155 0.000 3.086 18 L HA 0.231 4.571 4.340 -0.000 0.000 0.274 18 L C -0.151 176.965 176.870 0.409 0.000 1.184 18 L CA -0.398 54.591 54.840 0.250 0.000 1.002 18 L CB 0.221 42.315 42.059 0.059 0.000 1.383 18 L HN 0.398 nan 8.230 nan 0.000 0.582 19 F N -0.538 119.382 119.950 -0.050 0.000 3.040 19 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 19 F C 0.964 176.733 175.800 -0.052 0.000 0.948 19 F CA 0.337 58.318 58.000 -0.031 0.000 1.022 19 F CB -2.108 36.868 39.000 -0.041 0.000 1.023 19 F HN 0.020 nan 8.300 nan 0.000 0.742 20 L N -0.606 120.672 121.223 0.092 0.000 2.357 20 L HA 0.056 4.396 4.340 -0.000 0.000 0.211 20 L C 2.267 179.173 176.870 0.061 0.000 1.075 20 L CA 0.755 55.630 54.840 0.058 0.000 0.830 20 L CB -0.120 41.963 42.059 0.040 0.000 0.996 20 L HN 0.163 nan 8.230 nan 0.000 0.467 21 K N 0.396 120.822 120.400 0.044 0.000 2.397 21 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 21 K C 1.339 177.964 176.600 0.041 0.000 1.022 21 K CA 0.081 56.392 56.287 0.039 0.000 1.141 21 K CB 0.414 32.926 32.500 0.020 0.000 0.857 21 K HN 0.036 nan 8.250 nan 0.000 0.514 22 S N 0.669 116.410 115.700 0.067 0.000 2.434 22 S HA -0.277 4.193 4.470 -0.000 0.000 0.250 22 S C 1.656 176.296 174.600 0.067 0.000 1.102 22 S CA 1.670 59.922 58.200 0.088 0.000 1.104 22 S CB -0.895 62.449 63.200 0.240 0.000 0.957 22 S HN 0.694 nan 8.310 nan 0.000 0.456 23 G N 1.390 110.235 108.800 0.076 0.000 3.615 23 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.463 23 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.463 23 G C 1.189 176.109 174.900 0.034 0.000 0.884 23 G CA 1.666 46.799 45.100 0.055 0.000 0.733 23 G HN 0.444 nan 8.290 nan 0.000 1.300 24 V N 1.501 121.427 119.914 0.020 0.000 2.239 24 V HA 0.105 4.224 4.120 -0.000 0.000 0.242 24 V C 1.730 177.822 176.094 -0.003 0.000 1.038 24 V CA 2.848 65.153 62.300 0.008 0.000 1.002 24 V CB -0.669 31.157 31.823 0.005 0.000 0.641 24 V HN 0.963 nan 8.190 nan 0.000 0.449 25 R N -1.167 119.327 120.500 -0.010 0.000 3.150 25 R HA 0.923 5.263 4.340 -0.000 0.000 0.236 25 R C -0.319 175.957 176.300 -0.039 0.000 1.469 25 R CA 0.057 56.141 56.100 -0.026 0.000 1.045 25 R CB 1.311 31.594 30.300 -0.029 0.000 1.481 25 R HN 0.162 nan 8.270 nan 0.000 0.506 26 A N -0.753 122.026 122.820 -0.069 0.000 2.457 26 A HA 0.331 4.651 4.320 -0.000 0.000 0.125 26 A C -0.936 176.576 177.584 -0.120 0.000 1.519 26 A CA -0.239 51.743 52.037 -0.093 0.000 2.619 26 A CB -0.505 18.421 19.000 -0.123 0.000 2.749 26 A HN 0.772 nan 8.150 nan 0.000 1.174 27 I N 1.938 122.388 120.570 -0.199 0.000 4.981 27 I HA -0.330 3.840 4.170 -0.000 0.000 0.126 27 I C 0.597 176.648 176.117 -0.110 0.000 1.245 27 I CA 0.958 62.144 61.300 -0.190 0.000 2.651 27 I CB -2.245 35.657 38.000 -0.163 0.000 2.094 27 I HN 0.985 nan 8.210 nan 0.000 0.323 28 D N 1.278 121.622 120.400 -0.094 0.000 3.488 28 D HA -0.328 4.312 4.640 -0.000 0.000 0.167 28 D C 0.419 176.693 176.300 -0.044 0.000 1.091 28 D CA 1.683 55.650 54.000 -0.056 0.000 0.905 28 D CB -0.863 39.911 40.800 -0.043 0.000 0.481 28 D HN 0.688 nan 8.370 nan 0.000 0.457 29 T N -1.977 112.558 114.554 -0.032 0.000 0.541 29 T HA -0.052 4.298 4.350 -0.000 0.000 0.774 29 T C 0.071 174.759 174.700 -0.020 0.000 0.992 29 T CA 1.690 63.775 62.100 -0.024 0.000 4.077 29 T CB -0.609 68.244 68.868 -0.025 0.000 2.303 29 T HN 1.169 nan 8.240 nan 0.000 0.398 30 K N -1.665 118.726 120.400 -0.015 0.000 3.150 30 K HA -0.140 4.180 4.320 -0.000 0.000 0.267 30 K C 0.609 177.203 176.600 -0.009 0.000 1.028 30 K CA 1.322 57.602 56.287 -0.011 0.000 0.753 30 K CB -2.284 30.209 32.500 -0.012 0.000 1.288 30 K HN 1.445 nan 8.250 nan 0.000 0.473 31 C N -4.659 114.636 119.300 -0.008 0.000 5.176 31 C HA 0.353 4.813 4.460 -0.000 0.000 0.383 31 C C 0.033 175.020 174.990 -0.004 0.000 1.565 31 C CA 0.007 59.022 59.018 -0.005 0.000 2.028 31 C CB 0.282 28.018 27.740 -0.006 0.000 2.575 31 C HN 0.492 nan 8.230 nan 0.000 0.541 32 K N -0.172 120.225 120.400 -0.007 0.000 3.365 32 K HA -0.129 4.191 4.320 -0.000 0.000 0.291 32 K C -0.388 176.208 176.600 -0.006 0.000 1.295 32 K CA 0.916 57.200 56.287 -0.006 0.000 0.851 32 K CB -2.327 30.170 32.500 -0.004 0.000 1.406 32 K HN 0.964 nan 8.250 nan 0.000 0.506 33 I N 1.207 121.772 120.570 -0.008 0.000 3.148 33 I HA -0.080 4.090 4.170 -0.000 0.000 0.317 33 I C 1.270 177.383 176.117 -0.006 0.000 1.237 33 I CA 1.951 63.245 61.300 -0.009 0.000 1.423 33 I CB 0.176 38.167 38.000 -0.015 0.000 1.352 33 I HN 0.570 nan 8.210 nan 0.000 0.526 34 E N 3.776 123.973 120.200 -0.004 0.000 3.757 34 E HA -0.312 4.038 4.350 -0.000 0.000 0.164 34 E C 0.678 177.279 176.600 0.002 0.000 0.995 34 E CA 1.744 58.143 56.400 -0.002 0.000 2.682 34 E CB -1.468 28.231 29.700 -0.002 0.000 1.558 34 E HN 0.732 nan 8.360 nan 0.000 0.589 35 Q N 0.836 120.637 119.800 0.001 0.000 2.541 35 Q HA 0.371 4.711 4.340 -0.000 0.000 0.216 35 Q C -0.190 175.812 176.000 0.004 0.000 0.968 35 Q CA 0.873 56.678 55.803 0.003 0.000 0.989 35 Q CB -0.018 28.721 28.738 0.001 0.000 0.991 35 Q HN 0.489 nan 8.270 nan 0.000 0.549 36 A N -0.474 122.350 122.820 0.005 0.000 2.100 36 A HA 0.228 4.548 4.320 -0.000 0.000 0.249 36 A C -2.464 175.125 177.584 0.009 0.000 1.447 36 A CA -0.782 51.259 52.037 0.006 0.000 1.397 36 A CB 0.196 19.195 19.000 -0.002 0.000 1.118 36 A HN 0.014 nan 8.150 nan 0.000 0.764 37 P HA 0.063 nan 4.420 nan 0.000 0.222 37 P C 1.216 178.529 177.300 0.021 0.000 1.147 37 P CA 2.135 65.244 63.100 0.015 0.000 0.790 37 P CB 0.504 32.212 31.700 0.014 0.000 0.780 38 G N -1.615 107.200 108.800 0.025 0.000 3.198 38 G HA2 0.063 4.023 3.960 -0.000 0.000 0.166 38 G HA3 0.063 4.023 3.960 -0.000 0.000 0.166 38 G C 0.016 174.918 174.900 0.004 0.000 1.134 38 G CA 0.024 45.139 45.100 0.025 0.000 0.941 38 G HN -0.059 nan 8.290 nan 0.000 0.639 39 Q N -0.585 119.211 119.800 -0.007 0.000 2.391 39 Q HA 0.079 4.419 4.340 -0.000 0.000 0.211 39 Q C 0.276 176.154 176.000 -0.205 0.000 0.908 39 Q CA 0.475 56.216 55.803 -0.103 0.000 0.920 39 Q CB 0.185 28.846 28.738 -0.129 0.000 1.056 39 Q HN 0.599 nan 8.270 nan 0.000 0.523 40 H N -0.616 118.457 119.070 0.005 0.000 2.490 40 H HA 0.237 4.793 4.556 -0.000 0.000 0.285 40 H C 1.074 176.404 175.328 0.003 0.000 1.127 40 H CA 0.365 56.415 56.048 0.004 0.000 0.993 40 H CB 0.583 30.348 29.762 0.004 0.000 1.653 40 H HN 0.322 nan 8.280 nan 0.000 0.557 41 G N 0.411 109.253 108.800 0.070 0.000 2.422 41 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 41 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 41 G C 1.681 176.606 174.900 0.040 0.000 1.140 41 G CA 0.647 45.775 45.100 0.047 0.000 0.775 41 G HN 0.413 nan 8.290 nan 0.000 0.545 42 A N 0.012 122.854 122.820 0.038 0.000 2.239 42 A HA 0.211 4.531 4.320 -0.000 0.000 0.209 42 A C 1.534 179.142 177.584 0.040 0.000 1.171 42 A CA -0.047 52.008 52.037 0.030 0.000 0.768 42 A CB -0.158 18.854 19.000 0.020 0.000 0.790 42 A HN 0.170 nan 8.150 nan 0.000 0.478 43 R N 0.696 121.231 120.500 0.059 0.000 2.679 43 R HA 0.033 4.373 4.340 -0.000 0.000 0.268 43 R C 0.179 176.496 176.300 0.028 0.000 1.044 43 R CA 0.119 56.249 56.100 0.050 0.000 1.105 43 R CB 0.317 30.649 30.300 0.055 0.000 0.989 43 R HN 0.357 nan 8.270 nan 0.000 0.447 44 K N 4.781 125.193 120.400 0.020 0.000 2.183 44 K HA 0.191 4.511 4.320 -0.000 0.000 0.272 44 K C -2.019 174.586 176.600 0.008 0.000 1.113 44 K CA -1.428 54.866 56.287 0.012 0.000 0.949 44 K CB 0.409 32.915 32.500 0.010 0.000 1.365 44 K HN 0.169 nan 8.250 nan 0.000 0.420 45 P HA 0.146 nan 4.420 nan 0.000 0.238 45 P C -1.135 176.167 177.300 0.002 0.000 1.794 45 P CA -0.335 62.767 63.100 0.003 0.000 1.088 45 P CB 0.142 31.845 31.700 0.004 0.000 1.923 46 R N 2.942 123.443 120.500 0.002 0.000 2.507 46 R HA 0.162 4.502 4.340 -0.000 0.000 0.341 46 R C 0.639 176.942 176.300 0.006 0.000 0.960 46 R CA 0.046 56.148 56.100 0.003 0.000 1.032 46 R CB -0.442 29.860 30.300 0.003 0.000 0.933 46 R HN 0.483 nan 8.270 nan 0.000 0.418 47 L N -0.304 120.923 121.223 0.007 0.000 2.333 47 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 47 L C 0.290 177.172 176.870 0.021 0.000 1.010 47 L CA -1.005 53.843 54.840 0.014 0.000 0.818 47 L CB 2.048 44.112 42.059 0.009 0.000 1.306 47 L HN 0.503 nan 8.230 nan 0.000 0.430 48 S N 0.365 116.091 115.700 0.043 0.000 2.600 48 S HA 0.016 4.486 4.470 -0.000 0.000 0.265 48 S C 0.763 175.395 174.600 0.054 0.000 1.325 48 S CA 0.240 58.475 58.200 0.057 0.000 1.002 48 S CB 0.982 64.239 63.200 0.094 0.000 0.921 48 S HN 0.928 nan 8.310 nan 0.000 0.554 49 D N 0.564 120.996 120.400 0.054 0.000 2.103 49 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 49 D C 1.727 178.052 176.300 0.041 0.000 0.997 49 D CA 2.171 56.192 54.000 0.035 0.000 0.833 49 D CB -0.670 40.154 40.800 0.040 0.000 0.961 49 D HN 0.818 nan 8.370 nan 0.000 0.447 50 Y N 1.042 121.325 120.300 -0.028 0.000 2.102 50 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 50 Y C 2.124 178.001 175.900 -0.038 0.000 1.178 50 Y CA 2.797 60.877 58.100 -0.032 0.000 1.146 50 Y CB -0.809 37.638 38.460 -0.022 0.000 0.968 50 Y HN 0.013 nan 8.280 nan 0.000 0.504 51 G N 0.466 109.317 108.800 0.084 0.000 2.777 51 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.217 51 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.217 51 G C 1.794 176.594 174.900 -0.165 0.000 1.295 51 G CA 2.617 47.698 45.100 -0.032 0.000 0.800 51 G HN 0.816 nan 8.290 nan 0.000 0.637 52 V N 0.389 120.244 119.914 -0.098 0.000 2.317 52 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 52 V C 2.556 178.549 176.094 -0.169 0.000 1.065 52 V CA 3.127 65.361 62.300 -0.110 0.000 1.049 52 V CB -0.775 31.004 31.823 -0.073 0.000 0.651 52 V HN 0.607 nan 8.190 nan 0.000 0.450 53 Q N -0.642 119.036 119.800 -0.202 0.000 2.297 53 Q HA -0.157 4.183 4.340 -0.000 0.000 0.208 53 Q C 2.048 177.852 176.000 -0.327 0.000 0.981 53 Q CA 2.117 57.774 55.803 -0.244 0.000 0.876 53 Q CB -0.117 28.492 28.738 -0.216 0.000 0.921 53 Q HN 0.852 nan 8.270 nan 0.000 0.446 54 L N -0.690 120.284 121.223 -0.415 0.000 2.194 54 L HA 0.003 4.343 4.340 -0.000 0.000 0.197 54 L C 2.276 178.992 176.870 -0.257 0.000 1.106 54 L CA 0.659 55.250 54.840 -0.415 0.000 0.785 54 L CB -0.283 41.441 42.059 -0.559 0.000 0.960 54 L HN 0.106 nan 8.230 nan 0.000 0.465 55 R N 0.537 120.913 120.500 -0.207 0.000 2.208 55 R HA -0.307 4.032 4.340 -0.000 0.000 0.262 55 R C 1.999 178.219 176.300 -0.132 0.000 1.166 55 R CA 2.184 58.199 56.100 -0.141 0.000 0.987 55 R CB -0.548 29.689 30.300 -0.104 0.000 0.887 55 R HN 0.502 nan 8.270 nan 0.000 0.459 56 E N 0.303 120.418 120.200 -0.142 0.000 2.031 56 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 56 E C 1.668 178.197 176.600 -0.119 0.000 0.994 56 E CA 2.239 58.569 56.400 -0.117 0.000 0.800 56 E CB -0.173 29.452 29.700 -0.125 0.000 0.752 56 E HN 0.417 nan 8.360 nan 0.000 0.447 57 K N 0.088 120.391 120.400 -0.163 0.000 2.097 57 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 57 K C 2.240 178.685 176.600 -0.258 0.000 1.050 57 K CA 1.632 57.815 56.287 -0.173 0.000 0.938 57 K CB -0.505 31.855 32.500 -0.234 0.000 0.718 57 K HN 0.062 nan 8.250 nan 0.000 0.442 58 Q N 1.344 121.005 119.800 -0.231 0.000 2.096 58 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 58 Q C 2.059 177.941 176.000 -0.198 0.000 0.982 58 Q CA 2.051 57.715 55.803 -0.231 0.000 0.850 58 Q CB -0.195 28.442 28.738 -0.167 0.000 0.901 58 Q HN 0.477 nan 8.270 nan 0.000 0.422 59 K N -0.391 119.926 120.400 -0.139 0.000 2.015 59 K HA -0.204 4.116 4.320 -0.000 0.000 0.216 59 K C 1.764 178.320 176.600 -0.072 0.000 1.052 59 K CA 2.183 58.414 56.287 -0.093 0.000 0.937 59 K CB -0.433 32.031 32.500 -0.059 0.000 0.719 59 K HN 0.221 nan 8.250 nan 0.000 0.446 60 V N 1.417 121.306 119.914 -0.042 0.000 2.392 60 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 60 V C 2.633 178.784 176.094 0.096 0.000 1.059 60 V CA 2.026 64.384 62.300 0.096 0.000 1.051 60 V CB -0.700 31.239 31.823 0.195 0.000 0.658 60 V HN 0.358 nan 8.190 nan 0.000 0.455 61 R N -0.184 120.188 120.500 -0.212 0.000 2.081 61 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 61 R C 2.598 178.856 176.300 -0.069 0.000 1.131 61 R CA 1.257 57.209 56.100 -0.247 0.000 0.960 61 R CB -0.257 29.744 30.300 -0.499 0.000 0.856 61 R HN 0.377 nan 8.270 nan 0.000 0.436 62 R N 0.514 120.947 120.500 -0.112 0.000 2.115 62 R HA -0.032 4.308 4.340 -0.000 0.000 0.226 62 R C 2.073 178.321 176.300 -0.086 0.000 1.100 62 R CA 0.850 56.877 56.100 -0.121 0.000 0.980 62 R CB -0.721 29.479 30.300 -0.166 0.000 0.875 62 R HN 0.335 nan 8.270 nan 0.000 0.445 63 I N -0.518 120.008 120.570 -0.073 0.000 2.928 63 I HA -0.160 4.010 4.170 -0.000 0.000 0.266 63 I C 0.728 176.651 176.117 -0.323 0.000 1.234 63 I CA 1.040 62.230 61.300 -0.183 0.000 1.483 63 I CB 0.192 38.065 38.000 -0.212 0.000 1.097 63 I HN 0.037 nan 8.210 nan 0.000 0.455 64 Y N 0.298 120.566 120.300 -0.053 0.000 2.462 64 Y HA 0.329 4.879 4.550 -0.000 0.000 0.253 64 Y C 1.566 177.468 175.900 0.003 0.000 1.095 64 Y CA 0.530 58.612 58.100 -0.029 0.000 1.283 64 Y CB 0.761 39.227 38.460 0.010 0.000 1.138 64 Y HN 0.194 nan 8.280 nan 0.000 0.522 65 G N 1.004 109.878 108.800 0.124 0.000 2.171 65 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.238 65 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.238 65 G C -0.554 174.435 174.900 0.149 0.000 1.039 65 G CA 0.123 45.286 45.100 0.105 0.000 0.759 65 G HN 0.095 nan 8.290 nan 0.000 0.501 66 V N 0.949 120.968 119.914 0.176 0.000 2.472 66 V HA 0.656 4.776 4.120 -0.000 0.000 0.290 66 V C 1.071 177.255 176.094 0.151 0.000 1.037 66 V CA -0.842 61.594 62.300 0.227 0.000 0.908 66 V CB 1.856 33.920 31.823 0.403 0.000 0.985 66 V HN 0.334 nan 8.190 nan 0.000 0.454 67 L N 1.993 123.310 121.223 0.156 0.000 2.431 67 L HA 0.430 4.770 4.340 -0.000 0.000 0.260 67 L C 1.632 178.588 176.870 0.143 0.000 1.098 67 L CA -0.575 54.332 54.840 0.111 0.000 0.800 67 L CB 0.912 43.028 42.059 0.096 0.000 1.210 67 L HN 0.653 nan 8.230 nan 0.000 0.465 68 E N 0.615 120.876 120.200 0.101 0.000 2.021 68 E HA -0.263 4.087 4.350 -0.000 0.000 0.200 68 E C 1.938 178.618 176.600 0.133 0.000 1.015 68 E CA 1.528 58.003 56.400 0.125 0.000 0.824 68 E CB -0.070 29.676 29.700 0.075 0.000 0.762 68 E HN 0.418 nan 8.360 nan 0.000 0.454 69 R N 1.016 121.559 120.500 0.072 0.000 2.134 69 R HA -0.211 4.129 4.340 -0.000 0.000 0.248 69 R C 2.341 178.660 176.300 0.032 0.000 1.143 69 R CA 2.281 58.400 56.100 0.031 0.000 0.957 69 R CB -0.443 29.864 30.300 0.011 0.000 0.867 69 R HN 0.211 nan 8.270 nan 0.000 0.441 70 Q N -1.573 118.267 119.800 0.068 0.000 2.123 70 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 70 Q C 1.855 177.929 176.000 0.124 0.000 0.966 70 Q CA 1.474 57.289 55.803 0.019 0.000 0.845 70 Q CB -0.131 28.646 28.738 0.065 0.000 0.907 70 Q HN 0.421 nan 8.270 nan 0.000 0.439 71 F N 0.854 120.895 119.950 0.151 0.000 2.102 71 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 71 F C 2.206 178.135 175.800 0.215 0.000 1.105 71 F CA 1.166 59.329 58.000 0.272 0.000 1.239 71 F CB 0.112 39.246 39.000 0.223 0.000 0.991 71 F HN 0.012 nan 8.300 nan 0.000 0.474 72 R N 0.674 121.278 120.500 0.173 0.000 2.080 72 R HA -0.224 4.116 4.340 -0.000 0.000 0.236 72 R C 1.891 178.171 176.300 -0.033 0.000 1.137 72 R CA 1.831 57.882 56.100 -0.082 0.000 0.943 72 R CB -1.872 28.311 30.300 -0.194 0.000 0.846 72 R HN 0.472 nan 8.270 nan 0.000 0.431 73 N N -0.149 118.509 118.700 -0.070 0.000 2.133 73 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 73 N C 1.773 177.187 175.510 -0.160 0.000 1.012 73 N CA 1.631 54.596 53.050 -0.141 0.000 0.871 73 N CB -0.226 38.120 38.487 -0.235 0.000 1.011 73 N HN 0.221 nan 8.380 nan 0.000 0.435 74 Y N 0.029 120.263 120.300 -0.110 0.000 2.133 74 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 74 Y C 2.294 178.092 175.900 -0.170 0.000 1.134 74 Y CA 1.099 59.091 58.100 -0.180 0.000 1.133 74 Y CB -1.094 37.183 38.460 -0.305 0.000 0.987 74 Y HN 0.116 nan 8.280 nan 0.000 0.502 75 Y N 1.240 121.489 120.300 -0.085 0.000 2.040 75 Y HA -0.345 4.205 4.550 -0.000 0.000 0.275 75 Y C 2.350 178.234 175.900 -0.027 0.000 1.171 75 Y CA 2.168 60.243 58.100 -0.043 0.000 1.123 75 Y CB -0.461 38.061 38.460 0.103 0.000 0.963 75 Y HN -0.035 nan 8.280 nan 0.000 0.493 76 K N -0.407 120.111 120.400 0.197 0.000 2.218 76 K HA -0.262 4.058 4.320 -0.000 0.000 0.205 76 K C 1.998 178.565 176.600 -0.055 0.000 1.046 76 K CA 1.670 58.012 56.287 0.091 0.000 0.933 76 K CB -0.161 32.379 32.500 0.066 0.000 0.728 76 K HN 0.362 nan 8.250 nan 0.000 0.454 77 E N 0.869 121.026 120.200 -0.073 0.000 2.033 77 E HA -0.070 4.280 4.350 -0.000 0.000 0.189 77 E C 1.745 178.271 176.600 -0.124 0.000 0.979 77 E CA 1.376 57.726 56.400 -0.083 0.000 0.802 77 E CB -0.194 29.470 29.700 -0.059 0.000 0.763 77 E HN 0.212 nan 8.360 nan 0.000 0.449 78 A N 1.025 123.741 122.820 -0.173 0.000 1.986 78 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 78 A C 2.392 179.817 177.584 -0.266 0.000 1.171 78 A CA 2.275 54.178 52.037 -0.224 0.000 0.640 78 A CB -1.067 17.762 19.000 -0.285 0.000 0.811 78 A HN 0.400 nan 8.150 nan 0.000 0.451 79 A N -0.395 122.210 122.820 -0.358 0.000 1.835 79 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 79 A C 2.229 179.730 177.584 -0.137 0.000 1.199 79 A CA 1.726 53.595 52.037 -0.279 0.000 0.615 79 A CB -0.691 18.157 19.000 -0.253 0.000 0.838 79 A HN 0.525 nan 8.150 nan 0.000 0.444 80 R N -0.268 120.171 120.500 -0.102 0.000 2.133 80 R HA -0.162 4.178 4.340 -0.000 0.000 0.245 80 R C 0.147 176.409 176.300 -0.064 0.000 1.137 80 R CA 1.309 57.370 56.100 -0.064 0.000 0.947 80 R CB -0.879 29.388 30.300 -0.055 0.000 0.865 80 R HN 0.512 nan 8.270 nan 0.000 0.437 81 L N 2.446 123.623 121.223 -0.075 0.000 2.525 81 L HA -0.017 4.323 4.340 -0.000 0.000 0.278 81 L C 0.692 177.525 176.870 -0.063 0.000 1.218 81 L CA 0.188 54.989 54.840 -0.065 0.000 0.878 81 L CB 0.133 42.149 42.059 -0.071 0.000 1.127 81 L HN 0.220 nan 8.230 nan 0.000 0.492 82 K N 2.089 122.461 120.400 -0.047 0.000 2.336 82 K HA 0.406 4.726 4.320 -0.000 0.000 0.262 82 K C 0.254 176.827 176.600 -0.046 0.000 0.992 82 K CA 0.641 56.903 56.287 -0.041 0.000 0.927 82 K CB 0.530 33.012 32.500 -0.031 0.000 0.956 82 K HN 0.814 nan 8.250 nan 0.000 0.495 83 G N 1.548 110.323 108.800 -0.042 0.000 2.629 83 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 83 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 83 G C -1.014 173.855 174.900 -0.051 0.000 1.232 83 G CA -0.494 44.579 45.100 -0.044 0.000 0.803 83 G HN 0.893 nan 8.290 nan 0.000 0.638 84 N N 0.559 119.232 118.700 -0.045 0.000 2.315 84 N HA 0.186 4.925 4.740 -0.000 0.000 0.270 84 N C 1.892 177.363 175.510 -0.066 0.000 1.329 84 N CA 1.398 54.422 53.050 -0.043 0.000 0.860 84 N CB 0.467 38.935 38.487 -0.031 0.000 1.095 84 N HN 0.652 nan 8.380 nan 0.000 0.487 85 T N 2.704 117.209 114.554 -0.080 0.000 2.649 85 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 85 T C 1.776 176.395 174.700 -0.134 0.000 1.036 85 T CA 1.803 63.813 62.100 -0.151 0.000 1.157 85 T CB -0.912 67.846 68.868 -0.184 0.000 0.861 85 T HN 0.738 nan 8.240 nan 0.000 0.445 86 G N 2.028 110.795 108.800 -0.055 0.000 2.553 86 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 86 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 86 G C 1.442 176.308 174.900 -0.056 0.000 1.195 86 G CA 1.377 46.462 45.100 -0.024 0.000 0.779 86 G HN 0.769 nan 8.290 nan 0.000 0.577 87 E N 1.178 121.343 120.200 -0.057 0.000 2.106 87 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 87 E C 2.019 178.558 176.600 -0.102 0.000 0.984 87 E CA 1.337 57.696 56.400 -0.068 0.000 0.806 87 E CB -0.472 29.195 29.700 -0.055 0.000 0.750 87 E HN 0.548 nan 8.360 nan 0.000 0.458 88 N N 1.269 119.902 118.700 -0.111 0.000 2.494 88 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 88 N C 1.711 177.121 175.510 -0.167 0.000 1.076 88 N CA 0.466 53.439 53.050 -0.128 0.000 0.908 88 N CB -0.250 38.172 38.487 -0.109 0.000 0.967 88 N HN 0.153 nan 8.380 nan 0.000 0.449 89 L N 0.694 121.807 121.223 -0.183 0.000 1.989 89 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 89 L C 1.786 178.481 176.870 -0.291 0.000 1.071 89 L CA 1.538 56.238 54.840 -0.233 0.000 0.749 89 L CB -0.777 41.172 42.059 -0.184 0.000 0.890 89 L HN 0.199 nan 8.230 nan 0.000 0.431 90 L N -0.586 120.504 121.223 -0.222 0.000 2.017 90 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 90 L C 2.733 179.447 176.870 -0.261 0.000 1.073 90 L CA 1.272 55.967 54.840 -0.241 0.000 0.745 90 L CB -1.091 40.889 42.059 -0.133 0.000 0.894 90 L HN 0.422 nan 8.230 nan 0.000 0.432 91 A N 0.297 122.996 122.820 -0.201 0.000 1.869 91 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 91 A C 2.202 179.671 177.584 -0.192 0.000 1.203 91 A CA 1.825 53.758 52.037 -0.175 0.000 0.638 91 A CB -0.889 18.035 19.000 -0.127 0.000 0.831 91 A HN 0.270 nan 8.150 nan 0.000 0.450 92 L N -0.457 120.636 121.223 -0.217 0.000 1.963 92 L HA -0.232 4.108 4.340 -0.000 0.000 0.220 92 L C 2.697 179.298 176.870 -0.449 0.000 1.076 92 L CA 2.008 56.697 54.840 -0.251 0.000 0.772 92 L CB -1.549 40.379 42.059 -0.219 0.000 0.892 92 L HN 0.464 nan 8.230 nan 0.000 0.435 93 L N -0.767 120.054 121.223 -0.669 0.000 1.997 93 L HA -0.297 4.043 4.340 -0.000 0.000 0.216 93 L C 2.491 179.081 176.870 -0.468 0.000 1.074 93 L CA 1.806 56.132 54.840 -0.857 0.000 0.763 93 L CB -0.425 40.892 42.059 -1.236 0.000 0.890 93 L HN 0.318 nan 8.230 nan 0.000 0.434 94 E N -0.127 119.916 120.200 -0.262 0.000 2.274 94 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 94 E C 1.970 178.597 176.600 0.044 0.000 0.996 94 E CA 0.902 57.307 56.400 0.008 0.000 0.840 94 E CB -0.115 29.543 29.700 -0.070 0.000 0.772 94 E HN 0.409 nan 8.360 nan 0.000 0.491 95 G N 0.263 109.027 108.800 -0.060 0.000 2.471 95 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 95 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 95 G C 0.539 175.413 174.900 -0.043 0.000 1.125 95 G CA -0.124 44.926 45.100 -0.083 0.000 0.775 95 G HN 0.118 nan 8.290 nan 0.000 0.548 96 R N -0.133 120.373 120.500 0.011 0.000 2.583 96 R HA 0.089 4.429 4.340 -0.000 0.000 0.274 96 R C 1.388 177.760 176.300 0.121 0.000 0.998 96 R CA -0.332 55.820 56.100 0.086 0.000 1.081 96 R CB 0.688 31.053 30.300 0.108 0.000 0.940 96 R HN 0.245 nan 8.270 nan 0.000 0.413 97 L N 3.585 124.892 121.223 0.140 0.000 2.093 97 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 97 L C 1.854 178.818 176.870 0.158 0.000 1.085 97 L CA 1.803 56.728 54.840 0.141 0.000 0.755 97 L CB -0.288 41.850 42.059 0.132 0.000 0.904 97 L HN 0.780 nan 8.230 nan 0.000 0.435 98 D N -0.617 119.874 120.400 0.153 0.000 2.116 98 D HA -0.341 4.299 4.640 -0.000 0.000 0.193 98 D C 1.710 178.130 176.300 0.201 0.000 0.998 98 D CA 2.121 56.216 54.000 0.158 0.000 0.836 98 D CB -0.817 40.064 40.800 0.134 0.000 0.951 98 D HN 0.492 nan 8.370 nan 0.000 0.449 99 N N 0.286 119.115 118.700 0.215 0.000 2.104 99 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 99 N C 1.460 177.169 175.510 0.332 0.000 1.024 99 N CA 1.336 54.547 53.050 0.268 0.000 0.853 99 N CB 0.018 38.688 38.487 0.306 0.000 1.008 99 N HN 0.016 nan 8.380 nan 0.000 0.424 100 V N 0.045 120.143 119.914 0.306 0.000 3.611 100 V HA 0.032 4.151 4.120 -0.000 0.000 0.281 100 V C 1.051 177.336 176.094 0.319 0.000 1.247 100 V CA 0.394 62.907 62.300 0.356 0.000 1.198 100 V CB 0.066 32.082 31.823 0.322 0.000 0.977 100 V HN 0.220 nan 8.190 nan 0.000 0.445 101 V N -1.563 118.535 119.914 0.306 0.000 3.137 101 V HA 0.011 4.130 4.120 -0.000 0.000 0.236 101 V C 1.727 177.968 176.094 0.245 0.000 1.260 101 V CA 0.572 63.085 62.300 0.355 0.000 1.244 101 V CB -0.122 31.892 31.823 0.319 0.000 1.016 101 V HN 0.552 nan 8.190 nan 0.000 0.477 102 Y N 1.710 122.080 120.300 0.118 0.000 2.224 102 Y HA -0.159 4.391 4.550 -0.000 0.000 0.289 102 Y C 2.289 178.191 175.900 0.004 0.000 1.146 102 Y CA 1.802 59.935 58.100 0.054 0.000 1.182 102 Y CB 0.030 38.523 38.460 0.053 0.000 0.983 102 Y HN 0.085 nan 8.280 nan 0.000 0.524 103 R N 0.021 120.625 120.500 0.173 0.000 2.339 103 R HA 0.067 4.406 4.340 -0.000 0.000 0.199 103 R C 1.014 177.220 176.300 -0.158 0.000 1.018 103 R CA 0.939 57.073 56.100 0.056 0.000 1.036 103 R CB -0.239 30.252 30.300 0.319 0.000 0.899 103 R HN 0.500 nan 8.270 nan 0.000 0.473 104 M N -2.961 116.492 119.600 -0.245 0.000 2.260 104 M HA 0.260 4.740 4.480 -0.000 0.000 0.326 104 M C 0.768 176.601 176.300 -0.778 0.000 0.930 104 M CA 0.563 55.565 55.300 -0.496 0.000 1.051 104 M CB 1.520 33.828 32.600 -0.486 0.000 1.748 104 M HN 0.240 nan 8.290 nan 0.000 0.606 105 G N 0.708 109.172 108.800 -0.561 0.000 2.157 105 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 105 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 105 G C 0.271 174.986 174.900 -0.309 0.000 0.979 105 G CA -0.048 44.787 45.100 -0.443 0.000 0.650 105 G HN 0.401 nan 8.290 nan 0.000 0.529 106 F N 1.382 121.319 119.950 -0.022 0.000 2.771 106 F HA 0.413 4.940 4.527 -0.000 0.000 0.299 106 F C 1.755 177.573 175.800 0.030 0.000 1.177 106 F CA 0.564 58.569 58.000 0.008 0.000 1.450 106 F CB 0.135 39.149 39.000 0.022 0.000 1.114 106 F HN 0.480 nan 8.300 nan 0.000 0.587 107 G N -1.315 107.573 108.800 0.147 0.000 2.753 107 G HA2 0.556 4.516 3.960 -0.000 0.000 0.297 107 G HA3 0.556 4.516 3.960 -0.000 0.000 0.297 107 G C 0.131 175.108 174.900 0.128 0.000 1.430 107 G CA -0.190 45.003 45.100 0.154 0.000 1.040 107 G HN 0.128 nan 8.290 nan 0.000 0.530 108 A N 1.248 124.148 122.820 0.133 0.000 1.821 108 A HA 0.328 4.648 4.320 -0.000 0.000 0.215 108 A C 1.676 179.449 177.584 0.315 0.000 1.214 108 A CA 1.979 54.105 52.037 0.148 0.000 0.608 108 A CB -0.951 18.113 19.000 0.107 0.000 0.862 108 A HN 1.118 nan 8.150 nan 0.000 0.448 109 T N -1.642 113.057 114.554 0.242 0.000 2.897 109 T HA 0.285 4.635 4.350 -0.000 0.000 0.294 109 T C 1.138 175.950 174.700 0.187 0.000 1.004 109 T CA -0.255 61.974 62.100 0.215 0.000 1.106 109 T CB 0.723 69.661 68.868 0.118 0.000 0.949 109 T HN 0.378 nan 8.240 nan 0.000 0.520 110 R N 2.570 123.054 120.500 -0.026 0.000 2.154 110 R HA -0.158 4.182 4.340 -0.000 0.000 0.248 110 R C 2.306 178.625 176.300 0.031 0.000 1.155 110 R CA 1.803 57.843 56.100 -0.099 0.000 0.979 110 R CB -0.500 29.599 30.300 -0.335 0.000 0.869 110 R HN 0.780 nan 8.270 nan 0.000 0.452 111 A N 0.295 123.140 122.820 0.041 0.000 1.897 111 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 111 A C 1.958 179.585 177.584 0.072 0.000 1.181 111 A CA 1.346 53.418 52.037 0.059 0.000 0.620 111 A CB -0.447 18.591 19.000 0.063 0.000 0.821 111 A HN 0.512 nan 8.150 nan 0.000 0.443 112 E N 0.252 120.509 120.200 0.094 0.000 2.085 112 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 112 E C 2.085 178.752 176.600 0.112 0.000 0.994 112 E CA 1.187 57.648 56.400 0.102 0.000 0.801 112 E CB -0.307 29.464 29.700 0.119 0.000 0.743 112 E HN 0.498 nan 8.360 nan 0.000 0.453 113 A N 1.569 124.477 122.820 0.146 0.000 1.892 113 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 113 A C 2.263 179.913 177.584 0.110 0.000 1.188 113 A CA 1.805 53.941 52.037 0.165 0.000 0.631 113 A CB -0.618 18.514 19.000 0.220 0.000 0.822 113 A HN 0.223 nan 8.150 nan 0.000 0.447 114 R N -1.268 119.281 120.500 0.081 0.000 2.066 114 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 114 R C 2.550 178.837 176.300 -0.020 0.000 1.131 114 R CA 1.653 57.778 56.100 0.042 0.000 0.955 114 R CB -0.383 29.942 30.300 0.041 0.000 0.851 114 R HN 0.747 nan 8.270 nan 0.000 0.432 115 Q N 1.215 120.998 119.800 -0.028 0.000 2.118 115 Q HA -0.205 4.135 4.340 -0.000 0.000 0.211 115 Q C 1.969 177.868 176.000 -0.168 0.000 0.998 115 Q CA 1.786 57.512 55.803 -0.129 0.000 0.872 115 Q CB -0.391 28.346 28.738 -0.002 0.000 0.925 115 Q HN 0.335 nan 8.270 nan 0.000 0.414 116 L N -0.610 120.609 121.223 -0.006 0.000 1.956 116 L HA -0.257 4.083 4.340 -0.000 0.000 0.216 116 L C 2.394 179.261 176.870 -0.004 0.000 1.073 116 L CA 1.810 56.671 54.840 0.035 0.000 0.762 116 L CB -1.036 41.061 42.059 0.063 0.000 0.889 116 L HN 0.234 nan 8.230 nan 0.000 0.433 117 V N -0.821 119.088 119.914 -0.007 0.000 2.282 117 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 117 V C 2.714 178.788 176.094 -0.033 0.000 1.057 117 V CA 2.159 64.454 62.300 -0.008 0.000 1.032 117 V CB -0.926 30.907 31.823 0.016 0.000 0.645 117 V HN 0.525 nan 8.190 nan 0.000 0.447 118 S N -0.267 115.370 115.700 -0.105 0.000 2.383 118 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 118 S C 1.440 175.991 174.600 -0.081 0.000 1.030 118 S CA 1.460 59.576 58.200 -0.141 0.000 1.002 118 S CB -0.571 62.468 63.200 -0.269 0.000 0.829 118 S HN 0.834 nan 8.310 nan 0.000 0.467 119 H N 1.668 120.751 119.070 0.022 0.000 2.727 119 H HA 0.291 4.847 4.556 -0.000 0.000 0.312 119 H C -0.157 175.174 175.328 0.005 0.000 1.204 119 H CA -0.428 55.629 56.048 0.014 0.000 1.122 119 H CB -0.207 29.564 29.762 0.016 0.000 1.453 119 H HN 0.351 nan 8.280 nan 0.000 0.514 120 K N 0.357 120.810 120.400 0.088 0.000 3.834 120 K HA -0.245 4.075 4.320 -0.000 0.000 0.276 120 K C 0.459 177.080 176.600 0.034 0.000 0.850 120 K CA 0.389 56.701 56.287 0.042 0.000 0.704 120 K CB -1.116 31.406 32.500 0.036 0.000 1.644 120 K HN 0.557 nan 8.250 nan 0.000 0.440 121 A N 1.072 123.909 122.820 0.029 0.000 2.508 121 A HA 0.273 4.593 4.320 -0.000 0.000 0.257 121 A C 0.394 177.955 177.584 -0.039 0.000 1.226 121 A CA -0.280 51.764 52.037 0.011 0.000 0.947 121 A CB 0.312 19.339 19.000 0.046 0.000 1.079 121 A HN 0.474 nan 8.150 nan 0.000 0.531 122 I N -2.871 117.668 120.570 -0.052 0.000 2.827 122 I HA 0.627 4.797 4.170 -0.000 0.000 0.298 122 I C -1.058 174.998 176.117 -0.101 0.000 1.235 122 I CA -0.925 60.316 61.300 -0.099 0.000 1.021 122 I CB 1.343 39.282 38.000 -0.103 0.000 1.259 122 I HN 0.026 nan 8.210 nan 0.000 0.427 123 M N 3.535 123.061 119.600 -0.124 0.000 2.761 123 M HA 0.728 5.208 4.480 -0.000 0.000 0.305 123 M C 0.415 176.620 176.300 -0.159 0.000 1.235 123 M CA -0.851 54.372 55.300 -0.128 0.000 0.850 123 M CB 2.388 34.931 32.600 -0.094 0.000 1.744 123 M HN 0.584 nan 8.290 nan 0.000 0.480 124 V N -1.492 118.308 119.914 -0.192 0.000 6.864 124 V HA 0.361 4.481 4.120 -0.000 0.000 0.260 124 V C 0.498 176.536 176.094 -0.093 0.000 1.672 124 V CA -0.492 61.694 62.300 -0.190 0.000 0.602 124 V CB -0.320 31.296 31.823 -0.345 0.000 1.589 124 V HN 0.843 nan 8.190 nan 0.000 0.353 125 N N 1.420 120.083 118.700 -0.061 0.000 3.117 125 N HA 0.326 5.066 4.740 -0.000 0.000 0.323 125 N C 0.883 176.382 175.510 -0.017 0.000 1.245 125 N CA 1.172 54.214 53.050 -0.014 0.000 1.191 125 N CB -0.088 38.411 38.487 0.019 0.000 1.451 125 N HN 1.124 nan 8.380 nan 0.000 0.555 126 G N 0.190 108.971 108.800 -0.032 0.000 2.850 126 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.207 126 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.207 126 G C 0.211 175.089 174.900 -0.036 0.000 1.302 126 G CA -0.580 44.504 45.100 -0.027 0.000 0.832 126 G HN 0.436 nan 8.290 nan 0.000 0.543 127 R N 0.571 121.048 120.500 -0.038 0.000 2.531 127 R HA 0.576 4.916 4.340 -0.000 0.000 0.273 127 R C 0.511 176.771 176.300 -0.066 0.000 1.070 127 R CA 0.276 56.354 56.100 -0.038 0.000 1.112 127 R CB 1.661 31.951 30.300 -0.018 0.000 1.049 127 R HN 0.726 nan 8.270 nan 0.000 0.508 128 V N 3.123 123.006 119.914 -0.050 0.000 2.555 128 V HA 0.289 4.409 4.120 -0.000 0.000 0.286 128 V C -0.548 175.507 176.094 -0.064 0.000 1.044 128 V CA -0.246 62.018 62.300 -0.059 0.000 1.026 128 V CB 1.141 32.944 31.823 -0.034 0.000 0.981 128 V HN 0.408 nan 8.190 nan 0.000 0.480 129 V N 7.366 127.221 119.914 -0.099 0.000 2.448 129 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 129 V C 0.544 176.618 176.094 -0.033 0.000 1.025 129 V CA -0.413 61.832 62.300 -0.092 0.000 0.859 129 V CB 1.395 33.057 31.823 -0.268 0.000 0.988 129 V HN 1.025 nan 8.190 nan 0.000 0.431 130 N N 3.795 122.503 118.700 0.013 0.000 2.418 130 N HA 0.088 4.828 4.740 -0.000 0.000 0.199 130 N C 0.657 176.190 175.510 0.039 0.000 1.044 130 N CA 0.359 53.422 53.050 0.023 0.000 0.943 130 N CB -0.123 38.381 38.487 0.028 0.000 1.154 130 N HN 0.631 nan 8.380 nan 0.000 0.467 131 I N 1.604 122.210 120.570 0.060 0.000 3.298 131 I HA -0.100 4.070 4.170 -0.000 0.000 0.327 131 I C 1.031 177.202 176.117 0.089 0.000 1.247 131 I CA -0.277 61.067 61.300 0.073 0.000 1.416 131 I CB -1.164 36.888 38.000 0.087 0.000 1.360 131 I HN 0.150 nan 8.210 nan 0.000 0.507 132 A N 3.813 126.676 122.820 0.071 0.000 2.236 132 A HA 0.171 4.491 4.320 -0.000 0.000 0.214 132 A C 1.712 179.364 177.584 0.113 0.000 1.287 132 A CA 0.932 53.017 52.037 0.080 0.000 0.909 132 A CB -0.407 18.629 19.000 0.060 0.000 0.839 132 A HN 0.860 nan 8.150 nan 0.000 0.486 133 S N -2.136 113.641 115.700 0.128 0.000 2.817 133 S HA 0.122 4.592 4.470 -0.000 0.000 0.262 133 S C 0.067 174.754 174.600 0.145 0.000 1.051 133 S CA -0.550 57.734 58.200 0.139 0.000 1.185 133 S CB -0.327 62.940 63.200 0.112 0.000 1.152 133 S HN 0.541 nan 8.310 nan 0.000 0.653 134 Y N 3.754 124.068 120.300 0.023 0.000 2.847 134 Y HA 0.029 4.579 4.550 -0.000 0.000 0.370 134 Y C 0.464 176.357 175.900 -0.012 0.000 1.335 134 Y CA 0.328 58.429 58.100 0.002 0.000 1.693 134 Y CB 0.090 38.548 38.460 -0.004 0.000 1.209 134 Y HN 0.261 nan 8.280 nan 0.000 0.517 135 Q N 4.619 124.330 119.800 -0.147 0.000 2.244 135 Q HA 0.186 4.526 4.340 -0.000 0.000 0.278 135 Q C -1.024 174.908 176.000 -0.113 0.000 1.093 135 Q CA 0.099 55.837 55.803 -0.109 0.000 0.916 135 Q CB 0.399 29.053 28.738 -0.140 0.000 1.159 135 Q HN 0.593 nan 8.270 nan 0.000 0.384 136 V N 4.328 124.221 119.914 -0.035 0.000 2.498 136 V HA 0.283 4.403 4.120 -0.000 0.000 0.279 136 V C 0.020 175.917 176.094 -0.329 0.000 1.048 136 V CA -0.257 62.008 62.300 -0.059 0.000 0.967 136 V CB 1.527 33.220 31.823 -0.218 0.000 0.988 136 V HN 0.858 nan 8.190 nan 0.000 0.473 137 S N 7.165 122.799 115.700 -0.111 0.000 2.672 137 S HA 0.502 4.972 4.470 -0.000 0.000 0.276 137 S C -2.408 172.261 174.600 0.115 0.000 1.207 137 S CA -1.023 57.153 58.200 -0.040 0.000 1.002 137 S CB 1.294 64.519 63.200 0.042 0.000 0.998 137 S HN 0.667 nan 8.310 nan 0.000 0.542 138 P HA 0.170 nan 4.420 nan 0.000 0.271 138 P C -0.195 177.274 177.300 0.282 0.000 1.233 138 P CA 0.109 63.477 63.100 0.446 0.000 0.789 138 P CB 0.137 31.994 31.700 0.262 0.000 0.951 139 N N -2.095 116.755 118.700 0.251 0.000 2.857 139 N HA -0.178 4.562 4.740 -0.000 0.000 0.242 139 N C -0.108 175.500 175.510 0.163 0.000 0.983 139 N CA 1.610 54.760 53.050 0.166 0.000 0.934 139 N CB -1.933 36.622 38.487 0.113 0.000 1.115 139 N HN 0.512 nan 8.380 nan 0.000 0.593 140 D N -0.672 119.851 120.400 0.206 0.000 2.354 140 D HA 0.303 4.943 4.640 -0.000 0.000 0.238 140 D C 0.635 177.024 176.300 0.149 0.000 1.250 140 D CA 0.336 54.428 54.000 0.153 0.000 0.911 140 D CB 0.619 41.500 40.800 0.134 0.000 1.163 140 D HN 0.076 nan 8.370 nan 0.000 0.456 141 V N -0.806 119.164 119.914 0.093 0.000 2.558 141 V HA 0.267 4.387 4.120 -0.000 0.000 0.261 141 V C -0.200 175.916 176.094 0.036 0.000 0.958 141 V CA -1.053 61.295 62.300 0.080 0.000 0.852 141 V CB 1.023 32.880 31.823 0.058 0.000 1.067 141 V HN 0.266 nan 8.190 nan 0.000 0.468 142 V N 4.702 124.651 119.914 0.058 0.000 2.508 142 V HA 0.721 4.841 4.120 -0.000 0.000 0.281 142 V C 0.563 176.617 176.094 -0.067 0.000 1.041 142 V CA 1.114 63.409 62.300 -0.007 0.000 1.016 142 V CB 1.399 33.250 31.823 0.047 0.000 0.984 142 V HN 1.230 nan 8.190 nan 0.000 0.478 143 S N 7.547 123.150 115.700 -0.162 0.000 2.599 143 S HA 0.693 5.163 4.470 -0.000 0.000 0.294 143 S C -0.798 173.589 174.600 -0.356 0.000 1.094 143 S CA -1.035 57.006 58.200 -0.265 0.000 0.931 143 S CB 1.665 64.780 63.200 -0.141 0.000 1.093 143 S HN 0.562 nan 8.310 nan 0.000 0.488 144 I N 1.985 122.281 120.570 -0.457 0.000 2.529 144 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 144 I C 1.131 177.145 176.117 -0.172 0.000 1.082 144 I CA -0.479 60.620 61.300 -0.334 0.000 1.406 144 I CB 0.077 37.889 38.000 -0.314 0.000 1.405 144 I HN 0.703 nan 8.210 nan 0.000 0.548 145 R N 4.362 124.792 120.500 -0.117 0.000 2.584 145 R HA -0.165 4.175 4.340 -0.000 0.000 0.315 145 R C 1.393 177.658 176.300 -0.058 0.000 0.863 145 R CA 0.364 56.421 56.100 -0.071 0.000 1.139 145 R CB -0.234 30.041 30.300 -0.042 0.000 0.880 145 R HN 0.637 nan 8.270 nan 0.000 0.413 146 E N 2.610 122.780 120.200 -0.051 0.000 2.284 146 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 146 E C 0.278 176.863 176.600 -0.025 0.000 1.008 146 E CA 1.493 57.871 56.400 -0.036 0.000 0.829 146 E CB 0.349 30.031 29.700 -0.030 0.000 0.744 146 E HN 0.286 nan 8.360 nan 0.000 0.491 147 K N 0.697 121.083 120.400 -0.024 0.000 2.465 147 K HA 0.180 4.500 4.320 -0.000 0.000 0.176 147 K C 0.217 176.809 176.600 -0.014 0.000 1.104 147 K CA 0.744 57.021 56.287 -0.016 0.000 1.160 147 K CB -0.774 31.718 32.500 -0.014 0.000 1.607 147 K HN 0.052 nan 8.250 nan 0.000 0.469 148 A N 1.887 124.701 122.820 -0.010 0.000 2.509 148 A HA -0.044 4.276 4.320 -0.000 0.000 0.282 148 A C -0.153 177.426 177.584 -0.008 0.000 1.159 148 A CA 0.774 52.809 52.037 -0.005 0.000 0.863 148 A CB -1.106 17.895 19.000 0.001 0.000 1.029 148 A HN 0.273 nan 8.150 nan 0.000 0.542 149 K N 2.225 122.621 120.400 -0.005 0.000 2.427 149 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 149 K C -0.582 176.023 176.600 0.008 0.000 0.931 149 K CA -0.844 55.439 56.287 -0.007 0.000 0.793 149 K CB 1.166 33.658 32.500 -0.013 0.000 1.211 149 K HN 0.713 nan 8.250 nan 0.000 0.426 150 K N 1.634 122.045 120.400 0.019 0.000 5.230 150 K HA -0.273 4.047 4.320 -0.000 0.000 0.331 150 K C -1.092 175.523 176.600 0.025 0.000 0.863 150 K CA 0.931 57.236 56.287 0.029 0.000 1.030 150 K CB -0.900 31.616 32.500 0.026 0.000 1.845 150 K HN 0.403 nan 8.250 nan 0.000 0.404 151 Q N 1.019 120.837 119.800 0.031 0.000 2.387 151 Q HA 0.360 4.700 4.340 -0.000 0.000 0.273 151 Q C 1.034 177.053 176.000 0.032 0.000 1.089 151 Q CA 0.055 55.874 55.803 0.027 0.000 0.824 151 Q CB 1.977 30.730 28.738 0.025 0.000 1.367 151 Q HN 0.493 nan 8.270 nan 0.000 0.443 152 S N 1.585 117.301 115.700 0.026 0.000 2.433 152 S HA -0.372 4.098 4.470 -0.000 0.000 0.276 152 S C 1.811 176.432 174.600 0.035 0.000 1.122 152 S CA 2.476 60.693 58.200 0.027 0.000 1.277 152 S CB -0.122 63.092 63.200 0.023 0.000 1.198 152 S HN 0.696 nan 8.310 nan 0.000 0.440 153 R N 0.225 120.750 120.500 0.041 0.000 2.096 153 R HA -0.103 4.237 4.340 -0.000 0.000 0.240 153 R C 2.440 178.777 176.300 0.062 0.000 1.139 153 R CA 2.197 58.328 56.100 0.052 0.000 0.952 153 R CB -1.144 29.192 30.300 0.060 0.000 0.854 153 R HN 0.527 nan 8.270 nan 0.000 0.436 154 V N 0.890 120.844 119.914 0.068 0.000 2.535 154 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 154 V C 2.462 178.605 176.094 0.081 0.000 1.045 154 V CA 1.353 63.707 62.300 0.090 0.000 1.058 154 V CB -0.297 31.586 31.823 0.101 0.000 0.689 154 V HN 0.208 nan 8.190 nan 0.000 0.461 155 K N 0.796 121.232 120.400 0.060 0.000 2.020 155 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 155 K C 2.230 178.850 176.600 0.033 0.000 1.050 155 K CA 2.015 58.330 56.287 0.046 0.000 0.929 155 K CB -0.932 31.588 32.500 0.033 0.000 0.714 155 K HN 0.561 nan 8.250 nan 0.000 0.443 156 A N 1.004 123.842 122.820 0.030 0.000 1.917 156 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 156 A C 2.388 179.981 177.584 0.015 0.000 1.182 156 A CA 2.593 54.642 52.037 0.021 0.000 0.633 156 A CB -0.780 18.235 19.000 0.025 0.000 0.819 156 A HN 0.455 nan 8.150 nan 0.000 0.448 157 A N -0.268 122.569 122.820 0.028 0.000 1.883 157 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 157 A C 2.122 179.686 177.584 -0.033 0.000 1.186 157 A CA 1.640 53.685 52.037 0.014 0.000 0.624 157 A CB -0.695 18.334 19.000 0.049 0.000 0.822 157 A HN 0.507 nan 8.150 nan 0.000 0.444 158 L N -0.613 120.597 121.223 -0.022 0.000 2.353 158 L HA -0.173 4.167 4.340 -0.000 0.000 0.220 158 L C 2.512 179.346 176.870 -0.061 0.000 1.133 158 L CA 1.175 55.977 54.840 -0.063 0.000 0.798 158 L CB -0.433 41.614 42.059 -0.021 0.000 0.922 158 L HN 0.608 nan 8.230 nan 0.000 0.445 159 E N 0.948 121.127 120.200 -0.035 0.000 1.993 159 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 159 E C 2.183 178.756 176.600 -0.046 0.000 0.999 159 E CA 1.420 57.800 56.400 -0.033 0.000 0.850 159 E CB -0.045 29.645 29.700 -0.016 0.000 0.796 159 E HN 0.329 nan 8.360 nan 0.000 0.482 160 L N 0.143 121.343 121.223 -0.038 0.000 2.197 160 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 160 L C 2.469 179.296 176.870 -0.071 0.000 1.095 160 L CA 1.819 56.635 54.840 -0.041 0.000 0.764 160 L CB -2.352 39.693 42.059 -0.023 0.000 0.897 160 L HN 0.164 nan 8.230 nan 0.000 0.436 161 A N 1.124 123.881 122.820 -0.105 0.000 1.869 161 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 161 A C 2.400 179.897 177.584 -0.144 0.000 1.203 161 A CA 2.359 54.295 52.037 -0.168 0.000 0.638 161 A CB -0.822 18.053 19.000 -0.208 0.000 0.831 161 A HN 0.616 nan 8.150 nan 0.000 0.450 162 E N 0.086 120.218 120.200 -0.113 0.000 2.085 162 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 162 E C 1.619 178.175 176.600 -0.074 0.000 0.994 162 E CA 1.699 58.042 56.400 -0.094 0.000 0.801 162 E CB -0.343 29.314 29.700 -0.072 0.000 0.743 162 E HN 0.750 nan 8.360 nan 0.000 0.453 163 Q N 0.589 120.353 119.800 -0.060 0.000 2.292 163 Q HA 0.062 4.402 4.340 -0.000 0.000 0.247 163 Q C -0.014 175.965 176.000 -0.034 0.000 0.911 163 Q CA -0.103 55.675 55.803 -0.041 0.000 0.948 163 Q CB 0.058 28.777 28.738 -0.032 0.000 1.093 163 Q HN 0.026 nan 8.270 nan 0.000 0.428 164 R N -1.126 119.348 120.500 -0.044 0.000 2.855 164 R HA 0.170 4.510 4.340 -0.000 0.000 0.266 164 R C 0.431 176.714 176.300 -0.029 0.000 1.034 164 R CA -0.486 55.602 56.100 -0.019 0.000 0.944 164 R CB 1.008 31.288 30.300 -0.033 0.000 1.219 164 R HN 0.200 nan 8.270 nan 0.000 0.474 165 E N 1.367 121.571 120.200 0.006 0.000 2.164 165 E HA -0.286 4.064 4.350 -0.000 0.000 0.206 165 E C -0.351 176.208 176.600 -0.067 0.000 1.032 165 E CA 1.458 57.852 56.400 -0.009 0.000 0.832 165 E CB -0.014 29.699 29.700 0.022 0.000 0.742 165 E HN 0.284 nan 8.360 nan 0.000 0.460 166 K N 0.567 120.898 120.400 -0.115 0.000 6.568 166 K HA -0.101 4.219 4.320 -0.000 0.000 0.743 166 K C -2.568 173.888 176.600 -0.241 0.000 1.943 166 K CA 0.006 56.185 56.287 -0.180 0.000 1.677 166 K CB -0.621 31.794 32.500 -0.142 0.000 1.940 166 K HN -0.015 nan 8.250 nan 0.000 0.318 167 P HA 0.153 nan 4.420 nan 0.000 0.286 167 P C 0.779 177.738 177.300 -0.569 0.000 1.278 167 P CA 0.011 62.693 63.100 -0.695 0.000 0.785 167 P CB 0.398 31.402 31.700 -1.160 0.000 1.269 168 T N -3.600 110.530 114.554 -0.707 0.000 3.098 168 T HA 0.050 4.399 4.350 -0.000 0.000 0.256 168 T C 0.795 175.372 174.700 -0.205 0.000 0.921 168 T CA 0.011 61.939 62.100 -0.286 0.000 0.916 168 T CB -0.490 68.352 68.868 -0.044 0.000 1.246 168 T HN 0.576 nan 8.240 nan 0.000 0.511 169 W N 3.744 124.967 121.300 -0.128 0.000 3.204 169 W HA 0.578 5.237 4.660 -0.000 0.000 0.249 169 W C -0.458 175.902 176.519 -0.265 0.000 1.322 169 W CA -0.747 56.462 57.345 -0.227 0.000 1.593 169 W CB -0.799 28.469 29.460 -0.321 0.000 1.122 169 W HN 0.065 nan 8.180 nan 0.000 0.710 170 L N -1.546 119.486 121.223 -0.319 0.000 2.513 170 L HA 0.495 4.835 4.340 -0.000 0.000 0.261 170 L C -0.887 175.892 176.870 -0.151 0.000 0.945 170 L CA -2.432 52.299 54.840 -0.183 0.000 0.848 170 L CB 1.316 43.293 42.059 -0.137 0.000 1.334 170 L HN -0.062 nan 8.230 nan 0.000 0.407 171 E N 2.022 122.188 120.200 -0.057 0.000 1.993 171 E HA 0.399 4.749 4.350 -0.000 0.000 0.271 171 E C 0.075 176.665 176.600 -0.015 0.000 1.008 171 E CA -0.553 55.821 56.400 -0.044 0.000 0.814 171 E CB 2.059 31.751 29.700 -0.013 0.000 1.098 171 E HN 0.531 nan 8.360 nan 0.000 0.407 172 V N 3.029 122.907 119.914 -0.061 0.000 3.898 172 V HA -0.000 4.120 4.120 -0.000 0.000 0.270 172 V C 0.287 176.389 176.094 0.013 0.000 0.952 172 V CA 1.070 63.343 62.300 -0.046 0.000 0.958 172 V CB 1.447 33.169 31.823 -0.168 0.000 1.230 172 V HN 0.906 nan 8.190 nan 0.000 0.425 173 D N -3.146 117.274 120.400 0.033 0.000 5.133 173 D HA 0.581 5.221 4.640 -0.000 0.000 0.320 173 D C -0.072 176.263 176.300 0.059 0.000 1.871 173 D CA 0.677 54.706 54.000 0.049 0.000 0.997 173 D CB 0.350 41.197 40.800 0.078 0.000 1.729 173 D HN 0.979 nan 8.370 nan 0.000 0.685 174 A N -1.233 121.643 122.820 0.094 0.000 3.561 174 A HA 0.189 4.509 4.320 -0.000 0.000 0.203 174 A C 1.823 179.444 177.584 0.061 0.000 1.306 174 A CA 1.079 53.171 52.037 0.091 0.000 1.194 174 A CB -1.690 17.339 19.000 0.049 0.000 0.807 174 A HN 0.806 nan 8.150 nan 0.000 0.394 175 G N -0.329 108.495 108.800 0.041 0.000 2.501 175 G HA2 0.040 4.000 3.960 -0.000 0.000 0.220 175 G HA3 0.040 4.000 3.960 -0.000 0.000 0.220 175 G C 1.037 175.953 174.900 0.027 0.000 1.114 175 G CA 1.758 46.874 45.100 0.027 0.000 0.757 175 G HN 0.562 nan 8.290 nan 0.000 0.559 176 K N -1.430 118.992 120.400 0.037 0.000 2.554 176 K HA 0.348 4.668 4.320 -0.000 0.000 0.211 176 K C 0.790 177.405 176.600 0.026 0.000 1.226 176 K CA -0.331 55.971 56.287 0.024 0.000 1.025 176 K CB 0.255 32.768 32.500 0.020 0.000 1.021 176 K HN 0.140 nan 8.250 nan 0.000 0.600 177 M N 1.768 121.415 119.600 0.078 0.000 2.206 177 M HA -0.272 4.208 4.480 -0.000 0.000 0.197 177 M C -0.314 176.005 176.300 0.031 0.000 0.375 177 M CA 1.069 56.452 55.300 0.138 0.000 0.410 177 M CB -1.625 31.000 32.600 0.041 0.000 1.204 177 M HN 0.326 nan 8.290 nan 0.000 0.932 178 E N 0.438 120.713 120.200 0.125 0.000 2.244 178 E HA 0.792 5.142 4.350 -0.000 0.000 0.266 178 E C -0.131 176.611 176.600 0.237 0.000 0.914 178 E CA -0.363 56.095 56.400 0.097 0.000 0.794 178 E CB 2.546 32.274 29.700 0.048 0.000 1.210 178 E HN 0.310 nan 8.360 nan 0.000 0.414 179 G N 1.162 110.097 108.800 0.225 0.000 2.740 179 G HA2 0.398 4.358 3.960 -0.000 0.000 0.296 179 G HA3 0.398 4.358 3.960 -0.000 0.000 0.296 179 G C -1.231 173.779 174.900 0.183 0.000 1.439 179 G CA -0.586 44.657 45.100 0.238 0.000 1.066 179 G HN 0.378 nan 8.290 nan 0.000 0.527 180 T N 2.053 116.693 114.554 0.144 0.000 2.929 180 T HA 0.214 4.564 4.350 -0.000 0.000 0.331 180 T C -0.245 174.571 174.700 0.193 0.000 1.120 180 T CA -0.312 61.880 62.100 0.153 0.000 0.973 180 T CB 0.537 69.464 68.868 0.099 0.000 1.036 180 T HN 0.408 nan 8.240 nan 0.000 0.502 181 F N 4.206 124.233 119.950 0.128 0.000 2.531 181 F HA 0.123 4.650 4.527 -0.000 0.000 0.340 181 F C 1.479 177.372 175.800 0.155 0.000 1.247 181 F CA 0.042 58.150 58.000 0.180 0.000 1.027 181 F CB 0.236 39.351 39.000 0.193 0.000 1.241 181 F HN 0.491 nan 8.300 nan 0.000 0.622 182 K N 4.242 124.593 120.400 -0.083 0.000 2.116 182 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 182 K C -0.099 176.459 176.600 -0.070 0.000 1.052 182 K CA 0.910 57.179 56.287 -0.029 0.000 0.952 182 K CB 0.309 32.794 32.500 -0.024 0.000 0.729 182 K HN 0.725 nan 8.250 nan 0.000 0.446 183 R N -0.597 119.740 120.500 -0.273 0.000 2.692 183 R HA 0.280 4.620 4.340 -0.000 0.000 0.269 183 R C -1.628 174.467 176.300 -0.342 0.000 1.030 183 R CA -0.994 55.001 56.100 -0.174 0.000 0.882 183 R CB 0.417 30.685 30.300 -0.054 0.000 1.250 183 R HN -0.212 nan 8.270 nan 0.000 0.465 184 K N 2.818 123.173 120.400 -0.076 0.000 2.419 184 K HA 0.130 4.449 4.320 -0.000 0.000 0.282 184 K C -1.873 174.582 176.600 -0.242 0.000 1.056 184 K CA -1.153 55.096 56.287 -0.063 0.000 1.035 184 K CB 0.182 32.698 32.500 0.027 0.000 0.921 184 K HN 0.466 nan 8.250 nan 0.000 0.472 185 P HA -0.103 nan 4.420 nan 0.000 0.266 185 P C -0.439 176.670 177.300 -0.320 0.000 1.193 185 P CA 0.354 63.068 63.100 -0.643 0.000 0.770 185 P CB 0.655 31.414 31.700 -1.568 0.000 0.836 186 E N 1.721 121.819 120.200 -0.170 0.000 2.314 186 E HA 0.115 4.465 4.350 -0.000 0.000 0.262 186 E C 1.209 177.756 176.600 -0.089 0.000 1.093 186 E CA -0.577 55.766 56.400 -0.096 0.000 0.908 186 E CB 0.907 30.587 29.700 -0.034 0.000 1.091 186 E HN 0.329 nan 8.360 nan 0.000 0.425 187 R N 1.347 121.809 120.500 -0.063 0.000 2.094 187 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 187 R C 2.119 178.411 176.300 -0.013 0.000 1.137 187 R CA 2.517 58.593 56.100 -0.041 0.000 0.943 187 R CB -0.782 29.501 30.300 -0.029 0.000 0.850 187 R HN 0.614 nan 8.270 nan 0.000 0.433 188 S N 0.229 115.927 115.700 -0.004 0.000 2.392 188 S HA -0.212 4.258 4.470 -0.000 0.000 0.232 188 S C 0.787 175.410 174.600 0.037 0.000 1.041 188 S CA 1.491 59.700 58.200 0.015 0.000 1.026 188 S CB -0.657 62.551 63.200 0.014 0.000 0.845 188 S HN 0.653 nan 8.310 nan 0.000 0.465 189 D N 1.227 121.657 120.400 0.051 0.000 3.163 189 D HA 0.484 5.124 4.640 -0.000 0.000 0.284 189 D C -0.242 176.152 176.300 0.158 0.000 1.368 189 D CA -0.775 53.295 54.000 0.117 0.000 0.895 189 D CB -0.371 40.533 40.800 0.173 0.000 1.061 189 D HN 0.590 nan 8.370 nan 0.000 0.496 190 L N -3.644 117.634 121.223 0.092 0.000 3.077 190 L HA 0.729 5.069 4.340 -0.000 0.000 0.254 190 L C -0.845 176.059 176.870 0.058 0.000 0.959 190 L CA -0.371 54.530 54.840 0.101 0.000 1.030 190 L CB 0.889 42.997 42.059 0.081 0.000 1.679 190 L HN -0.003 nan 8.230 nan 0.000 0.468 191 S N 1.326 117.063 115.700 0.061 0.000 3.074 191 S HA 0.995 5.465 4.470 -0.000 0.000 0.289 191 S C -0.613 174.017 174.600 0.049 0.000 1.245 191 S CA 0.480 58.709 58.200 0.049 0.000 1.489 191 S CB -0.001 63.225 63.200 0.043 0.000 1.346 191 S HN 3.001 nan 8.310 nan 0.000 0.377 192 A N 0.800 123.649 122.820 0.049 0.000 3.666 192 A HA 0.280 4.600 4.320 -0.000 0.000 0.118 192 A C -1.575 176.037 177.584 0.046 0.000 1.291 192 A CA 0.514 52.585 52.037 0.055 0.000 1.202 192 A CB -1.336 17.703 19.000 0.066 0.000 0.953 192 A HN 0.771 nan 8.150 nan 0.000 0.454 193 D N 1.456 121.884 120.400 0.045 0.000 2.690 193 D HA 0.405 5.045 4.640 -0.000 0.000 0.236 193 D C 0.161 176.476 176.300 0.025 0.000 1.218 193 D CA 0.669 54.689 54.000 0.033 0.000 0.829 193 D CB -0.519 40.299 40.800 0.030 0.000 1.009 193 D HN 0.650 nan 8.370 nan 0.000 0.482 194 I N -2.669 117.920 120.570 0.031 0.000 2.330 194 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 194 I C 0.388 176.523 176.117 0.030 0.000 1.001 194 I CA -0.820 60.499 61.300 0.031 0.000 1.193 194 I CB 1.205 39.235 38.000 0.050 0.000 1.345 194 I HN -0.231 nan 8.210 nan 0.000 0.461 195 N N 4.233 122.941 118.700 0.013 0.000 2.465 195 N HA 0.357 5.096 4.740 -0.000 0.000 0.294 195 N C 0.112 175.637 175.510 0.025 0.000 1.333 195 N CA -0.308 52.752 53.050 0.017 0.000 0.932 195 N CB 0.891 39.351 38.487 -0.045 0.000 1.092 195 N HN 0.739 nan 8.380 nan 0.000 0.519 196 E N -1.821 118.392 120.200 0.022 0.000 2.094 196 E HA -0.084 4.266 4.350 -0.000 0.000 0.254 196 E C 0.339 176.970 176.600 0.052 0.000 1.086 196 E CA -0.017 56.410 56.400 0.045 0.000 1.741 196 E CB -0.323 29.418 29.700 0.068 0.000 3.572 196 E HN 0.687 nan 8.360 nan 0.000 0.995 197 H N 1.240 120.313 119.070 0.005 0.000 2.611 197 H HA 0.230 4.786 4.556 -0.000 0.000 0.283 197 H C 1.043 176.367 175.328 -0.007 0.000 1.075 197 H CA 0.680 56.732 56.048 0.007 0.000 1.184 197 H CB -0.076 29.690 29.762 0.006 0.000 1.294 197 H HN 0.110 nan 8.280 nan 0.000 0.619 198 L N -0.907 120.150 121.223 -0.276 0.000 2.854 198 L HA 0.213 4.553 4.340 -0.000 0.000 0.249 198 L C 1.933 178.688 176.870 -0.192 0.000 1.091 198 L CA 0.099 54.775 54.840 -0.272 0.000 0.935 198 L CB 0.340 42.219 42.059 -0.300 0.000 1.367 198 L HN 0.391 nan 8.230 nan 0.000 0.524 199 I N -0.964 119.520 120.570 -0.142 0.000 2.810 199 I HA -0.074 4.096 4.170 -0.000 0.000 0.262 199 I C 2.068 178.086 176.117 -0.165 0.000 1.131 199 I CA 0.569 61.763 61.300 -0.177 0.000 1.453 199 I CB 0.499 38.465 38.000 -0.055 0.000 1.161 199 I HN -0.099 nan 8.210 nan 0.000 0.444 200 V N 1.381 121.314 119.914 0.032 0.000 2.343 200 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 200 V C 2.443 178.589 176.094 0.088 0.000 1.051 200 V CA 2.302 64.734 62.300 0.220 0.000 1.036 200 V CB -0.886 31.067 31.823 0.217 0.000 0.654 200 V HN 0.519 nan 8.190 nan 0.000 0.451 201 E N -0.127 120.083 120.200 0.016 0.000 2.130 201 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 201 E C 2.128 178.697 176.600 -0.052 0.000 0.998 201 E CA 1.541 57.940 56.400 -0.001 0.000 0.806 201 E CB -0.106 29.575 29.700 -0.032 0.000 0.738 201 E HN 0.454 nan 8.360 nan 0.000 0.459 202 L N 0.340 121.465 121.223 -0.163 0.000 1.976 202 L HA -0.166 4.173 4.340 -0.000 0.000 0.209 202 L C 0.761 177.566 176.870 -0.108 0.000 1.071 202 L CA 1.691 56.405 54.840 -0.211 0.000 0.746 202 L CB -0.535 41.258 42.059 -0.443 0.000 0.890 202 L HN 0.173 nan 8.230 nan 0.000 0.432 203 Y N -0.034 120.125 120.300 -0.235 0.000 2.623 203 Y HA 0.135 4.685 4.550 -0.000 0.000 0.341 203 Y C 1.117 176.853 175.900 -0.274 0.000 1.292 203 Y CA -0.278 57.576 58.100 -0.409 0.000 1.840 203 Y CB -0.233 37.602 38.460 -1.041 0.000 1.865 203 Y HN 0.202 nan 8.280 nan 0.000 0.440 204 S N -0.983 114.744 115.700 0.046 0.000 2.699 204 S HA 0.007 4.477 4.470 -0.000 0.000 0.277 204 S C 0.392 175.029 174.600 0.062 0.000 1.062 204 S CA -0.613 57.633 58.200 0.075 0.000 1.116 204 S CB 0.312 63.565 63.200 0.088 0.000 0.977 204 S HN 0.358 nan 8.310 nan 0.000 0.498 205 K N 0.000 120.434 120.400 0.056 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.316 56.287 0.048 0.000 0.838 205 K CB 0.000 32.531 32.500 0.052 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543