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 3p3f_1_D DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EAPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.150 176.300 -0.249 0.000 1.140 5 M CA 0.000 55.007 55.300 -0.488 0.000 0.988 5 M CB 0.000 32.163 32.600 -0.728 0.000 1.302 6 R N 2.546 122.933 120.500 -0.189 0.000 2.393 6 R HA 0.663 5.003 4.340 -0.000 0.000 0.310 6 R C -0.986 175.231 176.300 -0.139 0.000 0.968 6 R CA -0.739 55.288 56.100 -0.122 0.000 0.867 6 R CB 2.132 32.399 30.300 -0.055 0.000 1.124 6 R HN 0.610 nan 8.270 nan 0.000 0.450 7 V N 2.782 122.615 119.914 -0.136 0.000 2.720 7 V HA 0.006 4.126 4.120 -0.000 0.000 0.307 7 V C 1.474 177.518 176.094 -0.083 0.000 1.071 7 V CA 2.020 64.239 62.300 -0.135 0.000 1.199 7 V CB 0.971 32.727 31.823 -0.113 0.000 0.900 7 V HN 1.186 nan 8.190 nan 0.000 0.494 8 G N 3.239 111.996 108.800 -0.072 0.000 2.241 8 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.244 8 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.244 8 G C 0.222 175.126 174.900 0.007 0.000 0.998 8 G CA 0.252 45.337 45.100 -0.024 0.000 0.621 8 G HN 0.991 nan 8.290 nan 0.000 0.519 9 E N 0.875 121.076 120.200 0.002 0.000 2.383 9 E HA 0.611 4.961 4.350 -0.000 0.000 0.264 9 E C 0.247 176.920 176.600 0.122 0.000 1.050 9 E CA -0.387 56.045 56.400 0.053 0.000 0.896 9 E CB 0.620 30.346 29.700 0.043 0.000 0.982 9 E HN 0.560 nan 8.360 nan 0.000 0.424 10 R N 1.542 122.131 120.500 0.148 0.000 2.854 10 R HA 0.613 4.952 4.340 -0.000 0.000 0.271 10 R C -1.335 175.121 176.300 0.260 0.000 0.996 10 R CA -0.865 55.349 56.100 0.190 0.000 0.961 10 R CB 1.491 31.858 30.300 0.112 0.000 1.182 10 R HN 0.598 nan 8.270 nan 0.000 0.479 11 F N -0.077 119.905 119.950 0.053 0.000 2.581 11 F HA 0.484 5.010 4.527 -0.001 0.000 0.311 11 F C -1.410 174.339 175.800 -0.084 0.000 1.113 11 F CA -0.243 57.746 58.000 -0.018 0.000 0.935 11 F CB 2.530 41.503 39.000 -0.045 0.000 1.232 11 F HN 0.350 nan 8.300 nan 0.000 0.445 12 T N 5.303 119.218 114.554 -1.066 0.000 2.848 12 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 12 T C -1.255 172.826 174.700 -1.032 0.000 0.995 12 T CA -0.573 61.042 62.100 -0.808 0.000 0.970 12 T CB 1.054 69.703 68.868 -0.366 0.000 0.976 12 T HN 0.776 nan 8.240 nan 0.000 0.441 13 H N 0.243 118.868 119.070 -0.742 0.000 2.865 13 H HA 0.744 5.299 4.556 -0.001 0.000 0.372 13 H C -1.593 173.530 175.328 -0.342 0.000 1.173 13 H CA -1.253 54.480 56.048 -0.526 0.000 1.147 13 H CB 2.024 31.499 29.762 -0.478 0.000 1.805 13 H HN 0.316 nan 8.280 nan 0.000 0.553 14 D N 1.331 121.615 120.400 -0.194 0.000 2.342 14 D HA 0.296 4.936 4.640 -0.000 0.000 0.243 14 D C -1.432 174.754 176.300 -0.189 0.000 1.019 14 D CA -0.339 53.549 54.000 -0.187 0.000 0.864 14 D CB 2.947 43.655 40.800 -0.153 0.000 1.315 14 D HN 0.407 nan 8.370 nan 0.000 0.468 15 F N 1.571 121.308 119.950 -0.355 0.000 2.730 15 F HA 0.226 4.752 4.527 -0.001 0.000 0.335 15 F C -1.329 174.277 175.800 -0.324 0.000 1.212 15 F CA -0.686 57.096 58.000 -0.363 0.000 1.016 15 F CB 1.091 39.842 39.000 -0.416 0.000 1.290 15 F HN 0.028 nan 8.300 nan 0.000 0.495 16 V N 6.497 125.987 119.914 -0.708 0.000 2.470 16 V HA 0.167 4.287 4.120 -0.000 0.000 0.276 16 V C 0.056 175.563 176.094 -0.978 0.000 1.040 16 V CA -0.526 61.390 62.300 -0.640 0.000 1.008 16 V CB 0.938 32.502 31.823 -0.431 0.000 0.990 16 V HN 0.532 nan 8.190 nan 0.000 0.477 17 V N 9.329 128.821 119.914 -0.704 0.000 2.439 17 V HA 0.195 4.315 4.120 -0.000 0.000 0.271 17 V C -1.790 174.002 176.094 -0.502 0.000 1.040 17 V CA -1.038 60.864 62.300 -0.663 0.000 1.002 17 V CB 0.856 32.359 31.823 -0.533 0.000 1.000 17 V HN 0.791 nan 8.190 nan 0.000 0.477 18 P HA 0.369 nan 4.420 nan 0.000 0.282 18 P C -2.375 174.685 177.300 -0.401 0.000 1.259 18 P CA -2.304 60.512 63.100 -0.473 0.000 0.826 18 P CB 0.781 32.057 31.700 -0.707 0.000 1.064 19 P HA -0.175 nan 4.420 nan 0.000 0.218 19 P C 1.096 178.216 177.300 -0.300 0.000 1.146 19 P CA 1.561 64.593 63.100 -0.114 0.000 0.813 19 P CB -0.576 31.133 31.700 0.015 0.000 0.778 20 H N -2.036 116.725 119.070 -0.516 0.000 2.547 20 H HA 0.220 4.776 4.556 -0.000 0.000 0.274 20 H C 0.492 175.261 175.328 -0.932 0.000 1.024 20 H CA 0.381 55.676 56.048 -1.255 0.000 1.155 20 H CB -0.129 29.300 29.762 -0.555 0.000 1.344 20 H HN 0.031 nan 8.280 nan 0.000 0.598 21 K N 1.870 121.898 120.400 -0.620 0.000 2.455 21 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 21 K C 0.660 177.385 176.600 0.207 0.000 1.027 21 K CA 0.108 56.102 56.287 -0.488 0.000 1.113 21 K CB 0.938 33.214 32.500 -0.372 0.000 0.850 21 K HN 0.457 nan 8.250 nan 0.000 0.503 22 T N -2.814 111.901 114.554 0.268 0.000 2.788 22 T HA 0.146 4.496 4.350 -0.000 0.000 0.287 22 T C 1.809 176.761 174.700 0.420 0.000 1.007 22 T CA -0.616 61.702 62.100 0.364 0.000 1.005 22 T CB 1.173 70.216 68.868 0.292 0.000 1.012 22 T HN -0.179 nan 8.240 nan 0.000 0.530 23 V N 1.913 121.949 119.914 0.204 0.000 2.257 23 V HA -0.309 3.811 4.120 -0.000 0.000 0.257 23 V C 3.103 179.245 176.094 0.080 0.000 1.077 23 V CA 2.528 64.834 62.300 0.010 0.000 1.063 23 V CB -0.935 30.789 31.823 -0.166 0.000 0.664 23 V HN 0.863 nan 8.190 nan 0.000 0.450 24 R N -1.067 119.524 120.500 0.153 0.000 2.096 24 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 24 R C 2.176 178.583 176.300 0.178 0.000 1.139 24 R CA 2.209 58.401 56.100 0.154 0.000 0.952 24 R CB -0.583 29.735 30.300 0.030 0.000 0.854 24 R HN 0.657 nan 8.270 nan 0.000 0.436 25 H N 0.244 119.471 119.070 0.263 0.000 2.456 25 H HA -0.068 4.488 4.556 -0.000 0.000 0.296 25 H C 1.895 177.403 175.328 0.299 0.000 1.079 25 H CA 0.847 57.076 56.048 0.302 0.000 1.322 25 H CB 0.003 29.983 29.762 0.363 0.000 1.388 25 H HN 0.063 nan 8.280 nan 0.000 0.538 26 L N -0.319 121.101 121.223 0.328 0.000 2.083 26 L HA -0.168 4.171 4.340 -0.000 0.000 0.209 26 L C -0.236 176.540 176.870 -0.157 0.000 1.083 26 L CA 1.931 56.703 54.840 -0.112 0.000 0.752 26 L CB -0.116 41.814 42.059 -0.215 0.000 0.899 26 L HN 0.336 nan 8.230 nan 0.000 0.433 27 Y N -1.156 119.251 120.300 0.178 0.000 2.517 27 Y HA 0.259 4.808 4.550 -0.001 0.000 0.346 27 Y C -1.752 174.231 175.900 0.137 0.000 1.113 27 Y CA -1.449 56.745 58.100 0.157 0.000 1.295 27 Y CB 0.641 39.209 38.460 0.182 0.000 1.094 27 Y HN -0.011 nan 8.280 nan 0.000 0.608 28 P HA -0.179 nan 4.420 nan 0.000 0.218 28 P C 0.790 178.155 177.300 0.108 0.000 1.146 28 P CA 1.502 64.665 63.100 0.105 0.000 0.813 28 P CB 0.437 32.170 31.700 0.054 0.000 0.778 29 E N -1.018 119.267 120.200 0.141 0.000 2.472 29 E HA -0.027 4.323 4.350 -0.000 0.000 0.200 29 E C 0.631 177.248 176.600 0.028 0.000 1.046 29 E CA 0.449 56.906 56.400 0.096 0.000 0.871 29 E CB -0.494 29.291 29.700 0.141 0.000 0.806 29 E HN 0.070 nan 8.360 nan 0.000 0.533 30 S N 0.700 116.410 115.700 0.017 0.000 2.420 30 S HA 0.221 4.691 4.470 -0.000 0.000 0.313 30 S C -1.911 172.653 174.600 -0.060 0.000 1.079 30 S CA -1.964 56.148 58.200 -0.146 0.000 1.104 30 S CB 0.775 63.672 63.200 -0.505 0.000 0.969 30 S HN -0.185 nan 8.310 nan 0.000 0.471 31 P HA -0.069 nan 4.420 nan 0.000 0.216 31 P C 0.794 178.088 177.300 -0.010 0.000 1.150 31 P CA 1.066 64.153 63.100 -0.021 0.000 0.837 31 P CB 0.140 31.821 31.700 -0.033 0.000 0.786 32 E N -1.428 118.724 120.200 -0.081 0.000 2.204 32 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 32 E C 1.314 178.014 176.600 0.165 0.000 0.990 32 E CA 0.843 57.221 56.400 -0.036 0.000 0.821 32 E CB -0.761 28.850 29.700 -0.148 0.000 0.750 32 E HN 0.235 nan 8.360 nan 0.000 0.477 33 F N 0.055 120.009 119.950 0.007 0.000 2.797 33 F HA 0.309 4.836 4.527 0.001 0.000 0.302 33 F C 1.956 177.772 175.800 0.027 0.000 1.130 33 F CA -0.251 57.763 58.000 0.022 0.000 1.387 33 F CB -0.929 38.098 39.000 0.044 0.000 1.107 33 F HN -0.006 nan 8.300 nan 0.000 0.577 34 A N 0.136 123.069 122.820 0.189 0.000 1.903 34 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 34 A C 1.950 179.587 177.584 0.088 0.000 1.191 34 A CA 1.931 54.034 52.037 0.110 0.000 0.638 34 A CB -0.661 18.381 19.000 0.070 0.000 0.823 34 A HN 0.372 nan 8.150 nan 0.000 0.451 35 E N -0.691 119.561 120.200 0.087 0.000 2.419 35 E HA 0.445 4.794 4.350 -0.000 0.000 0.190 35 E C 0.299 176.932 176.600 0.055 0.000 1.040 35 E CA -0.110 56.327 56.400 0.062 0.000 0.900 35 E CB 0.147 29.878 29.700 0.053 0.000 1.054 35 E HN 0.631 nan 8.360 nan 0.000 0.462 36 A N 1.857 124.712 122.820 0.058 0.000 2.366 36 A HA 0.336 4.656 4.320 -0.000 0.000 0.249 36 A C -2.223 175.371 177.584 0.016 0.000 1.084 36 A CA -1.141 50.904 52.037 0.014 0.000 0.794 36 A CB -0.044 18.921 19.000 -0.057 0.000 1.034 36 A HN -0.015 nan 8.150 nan 0.000 0.491 37 P HA 0.101 nan 4.420 nan 0.000 0.268 37 P C -0.405 176.915 177.300 0.034 0.000 1.205 37 P CA -0.035 63.074 63.100 0.015 0.000 0.771 37 P CB 0.415 32.114 31.700 -0.000 0.000 0.858 38 E N 2.227 122.458 120.200 0.051 0.000 1.999 38 E HA 0.128 4.477 4.350 -0.000 0.000 0.296 38 E C -0.079 176.573 176.600 0.086 0.000 1.187 38 E CA 0.143 56.591 56.400 0.081 0.000 1.229 38 E CB -0.340 29.407 29.700 0.077 0.000 1.131 38 E HN 0.217 nan 8.360 nan 0.000 0.478 39 V N -1.049 118.927 119.914 0.102 0.000 3.040 39 V HA 0.459 4.579 4.120 -0.000 0.000 0.312 39 V C -0.033 176.207 176.094 0.244 0.000 1.115 39 V CA -1.384 61.000 62.300 0.139 0.000 0.998 39 V CB 1.575 33.451 31.823 0.088 0.000 1.042 39 V HN 0.155 nan 8.190 nan 0.000 0.433 40 F N 3.131 123.148 119.950 0.111 0.000 2.612 40 F HA 0.527 5.054 4.527 -0.000 0.000 0.389 40 F C 0.859 176.811 175.800 0.253 0.000 1.055 40 F CA 0.174 58.282 58.000 0.180 0.000 1.232 40 F CB -0.073 39.029 39.000 0.171 0.000 1.044 40 F HN 1.018 nan 8.300 nan 0.000 0.560 41 A N 5.104 127.988 122.820 0.107 0.000 2.371 41 A HA 0.287 4.606 4.320 -0.000 0.000 0.257 41 A C 1.315 178.794 177.584 -0.176 0.000 1.089 41 A CA 0.190 52.216 52.037 -0.017 0.000 0.794 41 A CB 0.119 19.096 19.000 -0.037 0.000 1.029 41 A HN 0.911 nan 8.150 nan 0.000 0.488 42 T N 2.308 116.858 114.554 -0.008 0.000 2.699 42 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 42 T C 1.989 176.577 174.700 -0.185 0.000 1.036 42 T CA 2.213 64.311 62.100 -0.004 0.000 1.147 42 T CB -0.400 68.566 68.868 0.163 0.000 0.862 42 T HN 0.922 nan 8.240 nan 0.000 0.446 43 G N -0.006 108.668 108.800 -0.209 0.000 2.443 43 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.219 43 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.219 43 G C 1.148 175.872 174.900 -0.293 0.000 1.131 43 G CA 0.191 45.145 45.100 -0.245 0.000 0.775 43 G HN 0.417 nan 8.290 nan 0.000 0.547 44 F N 0.016 119.782 119.950 -0.307 0.000 2.293 44 F HA 0.244 4.771 4.527 -0.001 0.000 0.297 44 F C 2.610 178.103 175.800 -0.512 0.000 1.089 44 F CA 0.723 58.503 58.000 -0.366 0.000 1.377 44 F CB -0.349 38.421 39.000 -0.383 0.000 1.051 44 F HN 0.096 nan 8.300 nan 0.000 0.511 45 M N -0.359 118.847 119.600 -0.656 0.000 2.086 45 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 45 M C 2.031 178.239 176.300 -0.153 0.000 1.067 45 M CA 1.659 56.732 55.300 -0.378 0.000 1.116 45 M CB -0.313 32.008 32.600 -0.466 0.000 1.348 45 M HN -0.023 nan 8.290 nan 0.000 0.407 46 V N 0.796 120.599 119.914 -0.185 0.000 2.282 46 V HA -0.255 3.864 4.120 -0.000 0.000 0.249 46 V C 2.636 178.659 176.094 -0.119 0.000 1.057 46 V CA 2.239 64.454 62.300 -0.142 0.000 1.032 46 V CB -1.815 29.936 31.823 -0.121 0.000 0.645 46 V HN 0.766 nan 8.190 nan 0.000 0.447 47 G N -0.510 108.251 108.800 -0.065 0.000 2.422 47 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.218 47 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.218 47 G C 1.562 176.514 174.900 0.086 0.000 1.146 47 G CA 1.092 46.189 45.100 -0.006 0.000 0.769 47 G HN 0.438 nan 8.290 nan 0.000 0.547 48 L N 0.384 121.675 121.223 0.113 0.000 2.046 48 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 48 L C 2.860 179.832 176.870 0.170 0.000 1.077 48 L CA 1.658 56.608 54.840 0.185 0.000 0.747 48 L CB -0.446 41.674 42.059 0.102 0.000 0.896 48 L HN 0.250 nan 8.230 nan 0.000 0.432 49 M N -0.833 118.778 119.600 0.019 0.000 2.080 49 M HA -0.237 4.242 4.480 -0.000 0.000 0.260 49 M C 2.099 178.286 176.300 -0.189 0.000 1.068 49 M CA 2.013 57.257 55.300 -0.092 0.000 1.109 49 M CB -0.489 32.028 32.600 -0.139 0.000 1.342 49 M HN 0.283 nan 8.290 nan 0.000 0.405 50 E N -0.688 119.368 120.200 -0.240 0.000 2.077 50 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 50 E C 1.779 178.359 176.600 -0.033 0.000 0.989 50 E CA 1.201 57.429 56.400 -0.286 0.000 0.800 50 E CB -0.325 29.238 29.700 -0.228 0.000 0.746 50 E HN 0.598 nan 8.360 nan 0.000 0.452 51 W N 1.885 123.113 121.300 -0.121 0.000 2.335 51 W HA -0.160 4.500 4.660 0.000 0.000 0.311 51 W C 2.380 178.862 176.519 -0.062 0.000 1.213 51 W CA 1.715 59.051 57.345 -0.015 0.000 1.274 51 W CB -0.850 28.669 29.460 0.098 0.000 1.148 51 W HN 0.033 nan 8.180 nan 0.000 0.498 52 A N -0.011 122.731 122.820 -0.131 0.000 1.892 52 A HA -0.295 4.024 4.320 -0.000 0.000 0.218 52 A C 2.243 179.662 177.584 -0.276 0.000 1.188 52 A CA 2.469 54.238 52.037 -0.446 0.000 0.631 52 A CB -1.504 17.148 19.000 -0.580 0.000 0.822 52 A HN 0.358 nan 8.150 nan 0.000 0.447 53 C N -1.506 117.529 119.300 -0.441 0.000 2.432 53 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 53 C C 2.747 177.450 174.990 -0.477 0.000 1.249 53 C CA 0.921 59.410 59.018 -0.882 0.000 1.725 53 C CB -1.326 25.816 27.740 -0.996 0.000 2.028 53 C HN 0.469 nan 8.230 nan 0.000 0.477 54 V N 1.108 120.913 119.914 -0.182 0.000 2.287 54 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 54 V C 2.576 178.644 176.094 -0.043 0.000 1.053 54 V CA 2.075 64.350 62.300 -0.042 0.000 1.027 54 V CB -0.668 31.174 31.823 0.032 0.000 0.646 54 V HN 0.520 nan 8.190 nan 0.000 0.447 55 R N 0.150 120.617 120.500 -0.055 0.000 2.081 55 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 55 R C 2.408 178.502 176.300 -0.344 0.000 1.131 55 R CA 1.480 57.480 56.100 -0.167 0.000 0.960 55 R CB -0.628 29.547 30.300 -0.208 0.000 0.856 55 R HN 0.546 nan 8.270 nan 0.000 0.436 56 A N 1.009 123.563 122.820 -0.444 0.000 1.930 56 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 56 A C 2.154 179.775 177.584 0.061 0.000 1.175 56 A CA 1.253 53.123 52.037 -0.278 0.000 0.627 56 A CB -0.369 18.544 19.000 -0.145 0.000 0.815 56 A HN 0.183 nan 8.150 nan 0.000 0.443 57 M N -0.589 119.068 119.600 0.096 0.000 2.229 57 M HA -0.097 4.382 4.480 -0.000 0.000 0.264 57 M C 2.493 178.939 176.300 0.243 0.000 1.063 57 M CA 1.098 56.524 55.300 0.211 0.000 1.114 57 M CB -0.424 32.288 32.600 0.186 0.000 1.387 57 M HN 0.484 nan 8.290 nan 0.000 0.420 58 A N 1.049 123.939 122.820 0.117 0.000 1.948 58 A HA -0.131 4.188 4.320 -0.000 0.000 0.220 58 A C -0.326 177.299 177.584 0.069 0.000 1.177 58 A CA 1.584 53.665 52.037 0.073 0.000 0.636 58 A CB -1.976 17.032 19.000 0.015 0.000 0.815 58 A HN 0.330 nan 8.150 nan 0.000 0.449 59 P HA -0.110 nan 4.420 nan 0.000 0.220 59 P C -0.013 177.129 177.300 -0.263 0.000 1.148 59 P CA 0.955 63.952 63.100 -0.171 0.000 0.803 59 P CB -0.160 31.315 31.700 -0.375 0.000 0.782 60 Y N -1.120 119.187 120.300 0.011 0.000 2.833 60 Y HA 0.353 4.902 4.550 -0.001 0.000 0.339 60 Y C 0.521 176.433 175.900 0.020 0.000 1.032 60 Y CA -0.645 57.465 58.100 0.017 0.000 1.450 60 Y CB -0.091 38.383 38.460 0.023 0.000 1.296 60 Y HN -0.169 nan 8.280 nan 0.000 0.535 61 L N 1.710 123.008 121.223 0.125 0.000 2.376 61 L HA 0.355 4.694 4.340 -0.000 0.000 0.275 61 L C -0.098 176.803 176.870 0.051 0.000 0.987 61 L CA -0.740 54.153 54.840 0.088 0.000 0.828 61 L CB 1.842 43.945 42.059 0.073 0.000 1.249 61 L HN 0.292 nan 8.230 nan 0.000 0.409 62 E N 3.521 123.753 120.200 0.053 0.000 2.425 62 E HA 0.139 4.489 4.350 -0.000 0.000 0.258 62 E C -2.236 174.382 176.600 0.030 0.000 1.151 62 E CA -1.572 54.853 56.400 0.042 0.000 0.958 62 E CB 0.139 29.872 29.700 0.054 0.000 0.968 62 E HN 0.288 nan 8.360 nan 0.000 0.451 63 P HA -0.018 nan 4.420 nan 0.000 0.260 63 P C 0.577 177.888 177.300 0.018 0.000 1.185 63 P CA 1.163 64.272 63.100 0.015 0.000 0.763 63 P CB 0.188 31.899 31.700 0.018 0.000 0.776 64 G N 2.004 110.791 108.800 -0.022 0.000 2.176 64 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 64 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 64 G C 0.081 174.889 174.900 -0.154 0.000 0.979 64 G CA -0.259 44.784 45.100 -0.095 0.000 0.641 64 G HN 0.538 nan 8.290 nan 0.000 0.530 65 E N -0.003 120.170 120.200 -0.045 0.000 2.248 65 E HA 0.593 4.942 4.350 -0.000 0.000 0.272 65 E C 0.715 177.292 176.600 -0.038 0.000 1.008 65 E CA 0.113 56.500 56.400 -0.021 0.000 0.856 65 E CB 1.454 31.177 29.700 0.038 0.000 1.120 65 E HN 0.445 nan 8.360 nan 0.000 0.397 66 G N 0.255 109.028 108.800 -0.045 0.000 3.021 66 G HA2 0.562 4.521 3.960 -0.000 0.000 0.290 66 G HA3 0.562 4.521 3.960 -0.000 0.000 0.290 66 G C -1.199 173.671 174.900 -0.050 0.000 1.291 66 G CA -0.451 44.618 45.100 -0.053 0.000 0.834 66 G HN 0.494 nan 8.290 nan 0.000 0.564 67 S N -1.363 114.297 115.700 -0.066 0.000 2.556 67 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 67 S C -1.714 172.826 174.600 -0.100 0.000 1.135 67 S CA -0.658 57.505 58.200 -0.061 0.000 0.858 67 S CB 1.885 65.090 63.200 0.008 0.000 1.114 67 S HN 0.545 nan 8.310 nan 0.000 0.468 68 L N 1.693 122.853 121.223 -0.106 0.000 2.342 68 L HA 0.780 5.119 4.340 -0.000 0.000 0.271 68 L C 0.818 177.676 176.870 -0.021 0.000 1.008 68 L CA -0.301 54.480 54.840 -0.099 0.000 0.818 68 L CB 1.429 43.385 42.059 -0.172 0.000 1.296 68 L HN 1.059 nan 8.230 nan 0.000 0.427 69 G N -0.607 108.216 108.800 0.038 0.000 2.355 69 G HA2 0.451 4.410 3.960 -0.000 0.000 0.276 69 G HA3 0.451 4.410 3.960 -0.000 0.000 0.276 69 G C 0.508 175.428 174.900 0.033 0.000 1.198 69 G CA 0.238 45.389 45.100 0.085 0.000 0.876 69 G HN 0.758 nan 8.290 nan 0.000 0.478 70 T N -1.387 113.147 114.554 -0.034 0.000 2.985 70 T HA 0.600 4.949 4.350 -0.000 0.000 0.254 70 T C 0.635 175.337 174.700 0.004 0.000 1.021 70 T CA 0.567 62.661 62.100 -0.010 0.000 0.957 70 T CB 0.537 69.391 68.868 -0.023 0.000 1.047 70 T HN 1.312 nan 8.240 nan 0.000 0.511 71 A N 0.538 123.358 122.820 -0.000 0.000 2.594 71 A HA 0.760 5.079 4.320 -0.000 0.000 0.296 71 A C -2.118 175.552 177.584 0.142 0.000 1.061 71 A CA -0.830 51.235 52.037 0.046 0.000 0.689 71 A CB 1.428 20.439 19.000 0.019 0.000 1.280 71 A HN 0.393 nan 8.150 nan 0.000 0.406 72 I N 0.802 121.459 120.570 0.145 0.000 2.571 72 I HA 0.668 4.838 4.170 -0.000 0.000 0.289 72 I C -1.324 174.852 176.117 0.098 0.000 1.115 72 I CA -0.218 61.188 61.300 0.176 0.000 1.045 72 I CB 1.780 39.868 38.000 0.146 0.000 1.238 72 I HN 0.954 nan 8.210 nan 0.000 0.424 73 C N 8.867 128.223 119.300 0.093 0.000 2.660 73 C HA 0.859 5.319 4.460 -0.000 0.000 0.336 73 C C -1.041 173.984 174.990 0.059 0.000 1.058 73 C CA -0.146 58.910 59.018 0.065 0.000 1.368 73 C CB -0.404 27.371 27.740 0.058 0.000 1.884 73 C HN 0.755 nan 8.230 nan 0.000 0.454 74 V N 3.284 123.225 119.914 0.046 0.000 3.114 74 V HA 0.912 5.031 4.120 -0.000 0.000 0.308 74 V C -0.109 176.012 176.094 0.044 0.000 1.168 74 V CA -0.330 61.992 62.300 0.037 0.000 1.015 74 V CB 1.623 33.452 31.823 0.010 0.000 1.050 74 V HN 0.762 nan 8.190 nan 0.000 0.433 75 T N -1.097 113.488 114.554 0.051 0.000 2.943 75 T HA 0.621 4.971 4.350 -0.000 0.000 0.284 75 T C -0.518 174.251 174.700 0.114 0.000 1.015 75 T CA -0.270 61.876 62.100 0.077 0.000 1.042 75 T CB 1.240 70.150 68.868 0.070 0.000 1.055 75 T HN 1.137 nan 8.240 nan 0.000 0.500 76 H N 0.926 120.011 119.070 0.025 0.000 2.716 76 H HA 0.320 4.876 4.556 -0.001 0.000 0.260 76 H C 1.060 176.408 175.328 0.032 0.000 1.280 76 H CA -0.593 55.473 56.048 0.029 0.000 1.506 76 H CB 0.738 30.507 29.762 0.011 0.000 1.514 76 H HN 0.924 nan 8.280 nan 0.000 0.502 77 T N 0.730 115.416 114.554 0.221 0.000 2.894 77 T HA 0.246 4.596 4.350 -0.000 0.000 0.258 77 T C 0.981 175.727 174.700 0.076 0.000 1.043 77 T CA 0.420 62.586 62.100 0.111 0.000 1.141 77 T CB 0.358 69.281 68.868 0.092 0.000 0.873 77 T HN 0.386 nan 8.240 nan 0.000 0.449 78 A N 0.810 123.705 122.820 0.125 0.000 2.355 78 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 78 A C -0.063 177.571 177.584 0.083 0.000 1.117 78 A CA -0.713 51.372 52.037 0.081 0.000 0.785 78 A CB 1.231 20.285 19.000 0.090 0.000 1.254 78 A HN 0.710 nan 8.150 nan 0.000 0.453 79 A N 0.949 123.787 122.820 0.031 0.000 2.340 79 A HA 0.658 4.977 4.320 -0.000 0.000 0.268 79 A C 0.157 177.802 177.584 0.101 0.000 1.100 79 A CA -0.066 51.995 52.037 0.039 0.000 0.803 79 A CB 0.075 19.075 19.000 -0.001 0.000 1.043 79 A HN 0.816 nan 8.150 nan 0.000 0.488 80 T N 5.017 119.665 114.554 0.157 0.000 2.864 80 T HA 0.547 4.897 4.350 -0.000 0.000 0.299 80 T C -2.712 172.046 174.700 0.097 0.000 1.011 80 T CA -0.822 61.353 62.100 0.124 0.000 0.975 80 T CB 1.462 70.421 68.868 0.152 0.000 0.962 80 T HN 0.592 nan 8.240 nan 0.000 0.448 81 P HA 0.361 nan 4.420 nan 0.000 0.276 81 P C -2.816 174.468 177.300 -0.026 0.000 1.252 81 P CA -1.923 61.191 63.100 0.023 0.000 0.802 81 P CB -0.374 31.331 31.700 0.008 0.000 1.035 82 P HA 0.064 nan 4.420 nan 0.000 0.266 82 P C 1.057 178.287 177.300 -0.116 0.000 1.193 82 P CA 1.431 64.469 63.100 -0.104 0.000 0.770 82 P CB -0.206 31.445 31.700 -0.081 0.000 0.836 83 G N 0.428 109.124 108.800 -0.174 0.000 2.259 83 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 83 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 83 G C -0.194 174.615 174.900 -0.153 0.000 1.001 83 G CA -0.472 44.535 45.100 -0.154 0.000 0.627 83 G HN 0.466 nan 8.290 nan 0.000 0.501 84 L N 2.112 123.248 121.223 -0.145 0.000 2.453 84 L HA 0.578 4.918 4.340 -0.000 0.000 0.261 84 L C 0.886 177.645 176.870 -0.187 0.000 1.179 84 L CA 0.425 55.188 54.840 -0.128 0.000 0.813 84 L CB 0.990 42.997 42.059 -0.086 0.000 1.110 84 L HN 0.154 nan 8.230 nan 0.000 0.466 85 T N 2.053 116.517 114.554 -0.150 0.000 2.733 85 T HA 0.378 4.727 4.350 -0.000 0.000 0.294 85 T C -0.149 174.444 174.700 -0.178 0.000 0.956 85 T CA -0.440 61.552 62.100 -0.180 0.000 0.987 85 T CB 0.608 69.391 68.868 -0.143 0.000 0.920 85 T HN 0.232 nan 8.240 nan 0.000 0.470 86 V N 4.786 124.574 119.914 -0.210 0.000 2.432 86 V HA 0.253 4.372 4.120 -0.000 0.000 0.271 86 V C 0.713 176.677 176.094 -0.216 0.000 1.046 86 V CA -0.293 61.889 62.300 -0.195 0.000 0.945 86 V CB 1.052 32.776 31.823 -0.165 0.000 0.992 86 V HN 0.902 nan 8.190 nan 0.000 0.471 87 T N 5.245 119.577 114.554 -0.369 0.000 2.767 87 T HA 0.520 4.869 4.350 -0.000 0.000 0.284 87 T C -0.286 174.271 174.700 -0.239 0.000 0.973 87 T CA -0.263 61.634 62.100 -0.338 0.000 0.996 87 T CB 1.432 70.007 68.868 -0.487 0.000 0.927 87 T HN 0.343 nan 8.240 nan 0.000 0.456 88 V N 3.996 123.841 119.914 -0.115 0.000 2.459 88 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 88 V C 0.286 176.291 176.094 -0.148 0.000 1.029 88 V CA -0.654 61.595 62.300 -0.085 0.000 0.874 88 V CB 2.026 33.837 31.823 -0.019 0.000 0.985 88 V HN 0.937 nan 8.190 nan 0.000 0.438 89 T N 4.188 118.681 114.554 -0.101 0.000 2.824 89 T HA 0.714 5.064 4.350 -0.000 0.000 0.280 89 T C -0.114 174.566 174.700 -0.033 0.000 0.995 89 T CA -0.320 61.725 62.100 -0.092 0.000 1.009 89 T CB 1.576 70.425 68.868 -0.032 0.000 0.955 89 T HN 0.882 nan 8.240 nan 0.000 0.452 90 A N 2.844 125.663 122.820 -0.002 0.000 2.291 90 A HA 0.636 4.955 4.320 -0.000 0.000 0.311 90 A C -0.321 177.457 177.584 0.323 0.000 1.224 90 A CA -0.711 51.399 52.037 0.121 0.000 0.821 90 A CB 0.742 19.695 19.000 -0.080 0.000 1.172 90 A HN 0.822 nan 8.150 nan 0.000 0.494 91 E N 2.861 123.277 120.200 0.359 0.000 2.145 91 E HA 0.411 4.761 4.350 -0.000 0.000 0.270 91 E C -1.133 175.608 176.600 0.234 0.000 0.906 91 E CA -0.803 55.766 56.400 0.281 0.000 0.761 91 E CB 1.043 30.825 29.700 0.136 0.000 1.116 91 E HN 0.631 nan 8.360 nan 0.000 0.408 92 L N 5.354 126.569 121.223 -0.014 0.000 2.534 92 L HA 0.053 4.393 4.340 -0.000 0.000 0.271 92 L C 0.927 177.630 176.870 -0.280 0.000 1.178 92 L CA 0.650 55.170 54.840 -0.533 0.000 0.907 92 L CB 0.345 42.021 42.059 -0.639 0.000 1.164 92 L HN 0.641 nan 8.230 nan 0.000 0.482 93 R N 1.843 122.171 120.500 -0.287 0.000 2.142 93 R HA 0.291 4.631 4.340 -0.000 0.000 0.204 93 R C 0.095 176.292 176.300 -0.172 0.000 1.059 93 R CA 0.928 56.933 56.100 -0.158 0.000 1.055 93 R CB 0.121 30.369 30.300 -0.087 0.000 0.976 93 R HN 0.819 nan 8.270 nan 0.000 0.483 94 S N -0.985 114.578 115.700 -0.228 0.000 2.596 94 S HA 0.642 5.111 4.470 -0.000 0.000 0.270 94 S C -0.883 173.581 174.600 -0.226 0.000 1.155 94 S CA -0.803 57.286 58.200 -0.184 0.000 0.827 94 S CB 2.462 65.588 63.200 -0.123 0.000 1.130 94 S HN -0.163 nan 8.310 nan 0.000 0.467 95 V N 0.842 120.655 119.914 -0.169 0.000 2.808 95 V HA 0.738 4.858 4.120 -0.000 0.000 0.308 95 V C -0.960 175.075 176.094 -0.097 0.000 1.099 95 V CA -0.445 61.765 62.300 -0.150 0.000 0.920 95 V CB 1.697 33.427 31.823 -0.154 0.000 1.014 95 V HN 1.054 nan 8.190 nan 0.000 0.425 96 E N 2.460 122.613 120.200 -0.078 0.000 2.361 96 E HA 0.529 4.879 4.350 -0.000 0.000 0.270 96 E C 0.446 177.022 176.600 -0.040 0.000 0.911 96 E CA 0.492 56.861 56.400 -0.053 0.000 0.818 96 E CB 1.407 31.081 29.700 -0.045 0.000 1.332 96 E HN 1.156 nan 8.360 nan 0.000 0.402 97 G N 4.640 113.420 108.800 -0.033 0.000 2.565 97 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.295 97 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.295 97 G C 0.660 175.548 174.900 -0.019 0.000 1.165 97 G CA 0.358 45.446 45.100 -0.020 0.000 0.977 97 G HN 0.600 nan 8.290 nan 0.000 0.546 98 R N 0.969 121.463 120.500 -0.011 0.000 2.317 98 R HA 0.158 4.498 4.340 -0.000 0.000 0.208 98 R C 0.905 177.197 176.300 -0.013 0.000 0.914 98 R CA 0.058 56.155 56.100 -0.004 0.000 1.060 98 R CB 0.222 30.527 30.300 0.008 0.000 1.015 98 R HN 0.307 nan 8.270 nan 0.000 0.498 99 R N 1.136 121.619 120.500 -0.028 0.000 2.428 99 R HA 0.411 4.751 4.340 -0.000 0.000 0.294 99 R C -0.762 175.494 176.300 -0.073 0.000 1.000 99 R CA -0.701 55.376 56.100 -0.039 0.000 0.960 99 R CB 1.333 31.609 30.300 -0.039 0.000 1.076 99 R HN -0.135 nan 8.270 nan 0.000 0.475 100 L N 0.535 121.710 121.223 -0.080 0.000 2.410 100 L HA 0.324 4.663 4.340 -0.000 0.000 0.270 100 L C -0.147 176.598 176.870 -0.208 0.000 0.983 100 L CA -0.202 54.524 54.840 -0.189 0.000 0.822 100 L CB 2.100 44.059 42.059 -0.167 0.000 1.285 100 L HN 0.485 nan 8.230 nan 0.000 0.409 101 S N 1.607 117.115 115.700 -0.321 0.000 2.454 101 S HA 0.752 5.221 4.470 -0.000 0.000 0.306 101 S C -1.637 172.748 174.600 -0.359 0.000 1.100 101 S CA -0.391 57.686 58.200 -0.205 0.000 1.087 101 S CB 0.527 63.659 63.200 -0.114 0.000 1.019 101 S HN 0.396 nan 8.310 nan 0.000 0.480 102 W N 2.810 124.111 121.300 0.001 0.000 2.689 102 W HA 0.621 5.281 4.660 -0.000 0.000 0.340 102 W C -0.013 176.532 176.519 0.044 0.000 1.060 102 W CA -0.974 56.392 57.345 0.034 0.000 1.218 102 W CB 0.917 30.426 29.460 0.082 0.000 1.410 102 W HN 0.565 nan 8.180 nan 0.000 0.528 103 R N 2.163 122.818 120.500 0.259 0.000 2.229 103 R HA 0.637 4.977 4.340 -0.000 0.000 0.328 103 R C -1.184 175.229 176.300 0.188 0.000 1.009 103 R CA -0.473 55.732 56.100 0.176 0.000 0.864 103 R CB 0.519 30.882 30.300 0.105 0.000 1.085 103 R HN 0.424 nan 8.270 nan 0.000 0.453 104 V N 1.583 121.584 119.914 0.145 0.000 2.769 104 V HA 0.908 5.027 4.120 -0.000 0.000 0.312 104 V C -0.677 175.450 176.094 0.055 0.000 1.058 104 V CA -0.533 61.820 62.300 0.089 0.000 0.952 104 V CB 1.856 33.712 31.823 0.055 0.000 1.019 104 V HN 0.935 nan 8.190 nan 0.000 0.445 105 S N 1.199 116.918 115.700 0.032 0.000 2.556 105 S HA 0.957 5.427 4.470 -0.000 0.000 0.271 105 S C -0.611 173.998 174.600 0.015 0.000 1.135 105 S CA -0.249 57.971 58.200 0.033 0.000 0.858 105 S CB 1.632 64.862 63.200 0.050 0.000 1.114 105 S HN 2.248 nan 8.310 nan 0.000 0.468 106 A N 1.468 124.306 122.820 0.030 0.000 2.427 106 A HA 0.878 5.198 4.320 -0.000 0.000 0.298 106 A C -0.925 176.702 177.584 0.071 0.000 1.036 106 A CA -0.723 51.319 52.037 0.009 0.000 0.701 106 A CB 0.875 19.886 19.000 0.018 0.000 1.250 106 A HN 1.543 nan 8.150 nan 0.000 0.412 107 H N -0.417 118.666 119.070 0.022 0.000 2.865 107 H HA 0.715 5.271 4.556 -0.000 0.000 0.372 107 H C -0.846 174.488 175.328 0.011 0.000 1.173 107 H CA -0.495 55.566 56.048 0.021 0.000 1.147 107 H CB 1.546 31.314 29.762 0.009 0.000 1.805 107 H HN 0.361 nan 8.280 nan 0.000 0.553 108 D N 0.624 121.152 120.400 0.214 0.000 2.501 108 D HA 0.205 4.844 4.640 -0.000 0.000 0.226 108 D C 1.404 177.800 176.300 0.161 0.000 1.198 108 D CA -0.005 54.049 54.000 0.090 0.000 0.830 108 D CB -0.078 40.750 40.800 0.047 0.000 1.014 108 D HN 1.118 nan 8.370 nan 0.000 0.496 109 G N -0.750 108.313 108.800 0.439 0.000 2.267 109 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 109 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 109 G C 0.866 175.804 174.900 0.063 0.000 0.998 109 G CA 0.482 45.707 45.100 0.209 0.000 0.620 109 G HN 0.375 nan 8.290 nan 0.000 0.529 110 V N -0.088 119.868 119.914 0.070 0.000 2.948 110 V HA 0.307 4.427 4.120 -0.000 0.000 0.234 110 V C 0.649 176.756 176.094 0.021 0.000 1.205 110 V CA 1.433 63.748 62.300 0.025 0.000 1.234 110 V CB 0.367 32.205 31.823 0.026 0.000 1.020 110 V HN 0.347 nan 8.190 nan 0.000 0.491 111 D N 0.175 120.608 120.400 0.056 0.000 2.433 111 D HA 0.391 5.030 4.640 -0.000 0.000 0.236 111 D C -0.683 175.678 176.300 0.102 0.000 1.026 111 D CA -0.456 53.579 54.000 0.058 0.000 0.884 111 D CB 1.819 42.657 40.800 0.063 0.000 1.384 111 D HN 0.278 nan 8.370 nan 0.000 0.477 112 E N 0.633 120.886 120.200 0.088 0.000 2.360 112 E HA 0.146 4.496 4.350 -0.000 0.000 0.269 112 E C 0.910 177.586 176.600 0.126 0.000 1.022 112 E CA 0.013 56.490 56.400 0.127 0.000 0.887 112 E CB 1.111 30.867 29.700 0.093 0.000 0.990 112 E HN 0.443 nan 8.360 nan 0.000 0.426 113 I N -0.840 119.816 120.570 0.144 0.000 4.139 113 I HA 0.437 4.607 4.170 -0.000 0.000 0.335 113 I C 0.679 176.898 176.117 0.170 0.000 1.327 113 I CA -0.243 61.166 61.300 0.182 0.000 1.112 113 I CB 0.790 38.922 38.000 0.221 0.000 1.058 113 I HN 0.474 nan 8.210 nan 0.000 0.396 114 G N 0.848 109.707 108.800 0.098 0.000 2.328 114 G HA2 0.442 4.402 3.960 -0.000 0.000 0.299 114 G HA3 0.442 4.402 3.960 -0.000 0.000 0.299 114 G C -1.172 173.752 174.900 0.040 0.000 1.435 114 G CA 0.011 45.148 45.100 0.062 0.000 0.865 114 G HN 0.600 nan 8.290 nan 0.000 0.601 115 S N -1.459 114.264 115.700 0.037 0.000 2.643 115 S HA 1.038 5.507 4.470 -0.000 0.000 0.266 115 S C 0.146 174.772 174.600 0.044 0.000 1.130 115 S CA 0.476 58.699 58.200 0.039 0.000 0.817 115 S CB 1.385 64.615 63.200 0.049 0.000 1.107 115 S HN 2.876 nan 8.310 nan 0.000 0.471 116 G N 0.300 109.133 108.800 0.055 0.000 2.534 116 G HA2 0.503 4.463 3.960 -0.000 0.000 0.142 116 G HA3 0.503 4.463 3.960 -0.000 0.000 0.142 116 G C -0.686 174.268 174.900 0.089 0.000 1.178 116 G CA 0.460 45.598 45.100 0.064 0.000 1.037 116 G HN 2.061 nan 8.290 nan 0.000 0.474 117 T N -2.581 112.036 114.554 0.105 0.000 2.903 117 T HA 0.703 5.053 4.350 -0.000 0.000 0.299 117 T C -1.201 173.626 174.700 0.212 0.000 1.093 117 T CA -0.427 61.763 62.100 0.149 0.000 1.002 117 T CB 2.376 71.306 68.868 0.105 0.000 1.127 117 T HN 1.327 nan 8.240 nan 0.000 0.488 118 H N -0.089 119.068 119.070 0.145 0.000 2.759 118 H HA 0.643 5.199 4.556 -0.001 0.000 0.354 118 H C -1.148 174.314 175.328 0.225 0.000 1.074 118 H CA -0.527 55.608 56.048 0.145 0.000 1.226 118 H CB 1.917 31.741 29.762 0.104 0.000 1.648 118 H HN 0.870 nan 8.280 nan 0.000 0.529 119 E N 4.400 124.406 120.200 -0.322 0.000 2.227 119 E HA 0.528 4.877 4.350 -0.000 0.000 0.268 119 E C -0.867 175.493 176.600 -0.401 0.000 0.907 119 E CA -0.928 55.330 56.400 -0.238 0.000 0.786 119 E CB 1.292 30.936 29.700 -0.095 0.000 1.191 119 E HN 0.691 nan 8.360 nan 0.000 0.411 120 R N 1.198 121.603 120.500 -0.158 0.000 2.808 120 R HA 0.706 5.045 4.340 -0.000 0.000 0.272 120 R C -1.409 174.881 176.300 -0.017 0.000 0.995 120 R CA -1.006 55.046 56.100 -0.081 0.000 0.917 120 R CB 2.181 32.502 30.300 0.035 0.000 1.217 120 R HN 0.463 nan 8.270 nan 0.000 0.471 121 A N 1.565 124.373 122.820 -0.019 0.000 2.343 121 A HA 0.492 4.812 4.320 -0.000 0.000 0.316 121 A C -0.397 177.179 177.584 -0.014 0.000 1.104 121 A CA -0.663 51.365 52.037 -0.014 0.000 0.768 121 A CB 1.459 20.449 19.000 -0.018 0.000 1.213 121 A HN 0.388 nan 8.150 nan 0.000 0.456 122 V N 3.407 123.324 119.914 0.005 0.000 2.655 122 V HA 0.290 4.410 4.120 -0.000 0.000 0.300 122 V C 0.214 176.308 176.094 0.000 0.000 1.044 122 V CA 0.771 63.077 62.300 0.009 0.000 1.095 122 V CB 0.352 32.193 31.823 0.029 0.000 0.952 122 V HN 0.742 nan 8.190 nan 0.000 0.485 123 I N 1.571 122.131 120.570 -0.017 0.000 2.865 123 I HA 0.530 4.700 4.170 -0.000 0.000 0.302 123 I C -0.341 175.809 176.117 0.054 0.000 1.140 123 I CA -0.853 60.446 61.300 -0.001 0.000 1.021 123 I CB 2.063 39.984 38.000 -0.131 0.000 1.233 123 I HN 0.566 nan 8.210 nan 0.000 0.427 124 H N 5.560 124.650 119.070 0.034 0.000 2.668 124 H HA 0.264 4.820 4.556 -0.001 0.000 0.303 124 H C 0.125 175.507 175.328 0.090 0.000 1.074 124 H CA -0.391 55.687 56.048 0.051 0.000 1.406 124 H CB 1.529 31.324 29.762 0.054 0.000 1.442 124 H HN 0.670 nan 8.280 nan 0.000 0.482 125 L N 3.786 124.832 121.223 -0.296 0.000 1.943 125 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 125 L C 2.240 179.114 176.870 0.007 0.000 1.074 125 L CA 1.461 56.230 54.840 -0.118 0.000 0.759 125 L CB -0.859 41.101 42.059 -0.165 0.000 0.888 125 L HN 0.673 nan 8.230 nan 0.000 0.433 126 E N -0.075 120.070 120.200 -0.092 0.000 2.219 126 E HA -0.246 4.104 4.350 -0.000 0.000 0.198 126 E C 2.074 178.770 176.600 0.160 0.000 0.998 126 E CA 0.956 57.389 56.400 0.056 0.000 0.818 126 E CB -0.156 29.588 29.700 0.073 0.000 0.741 126 E HN 0.407 nan 8.360 nan 0.000 0.477 127 K N -0.617 119.974 120.400 0.319 0.000 2.305 127 K HA -0.044 4.276 4.320 -0.000 0.000 0.199 127 K C 1.887 178.610 176.600 0.204 0.000 1.047 127 K CA 0.201 56.659 56.287 0.285 0.000 0.976 127 K CB 0.037 32.758 32.500 0.369 0.000 0.765 127 K HN 0.062 nan 8.250 nan 0.000 0.474 128 F N 1.555 121.558 119.950 0.088 0.000 2.220 128 F HA 0.031 4.557 4.527 -0.000 0.000 0.290 128 F C 1.586 177.404 175.800 0.030 0.000 1.080 128 F CA 0.783 58.812 58.000 0.049 0.000 1.318 128 F CB -0.209 38.813 39.000 0.037 0.000 1.063 128 F HN -0.015 nan 8.300 nan 0.000 0.498 129 N N 1.130 119.881 118.700 0.084 0.000 2.334 129 N HA -0.173 4.567 4.740 -0.000 0.000 0.187 129 N C 1.794 177.238 175.510 -0.111 0.000 1.016 129 N CA 1.221 54.253 53.050 -0.030 0.000 0.879 129 N CB -0.451 38.081 38.487 0.076 0.000 0.965 129 N HN 0.491 nan 8.380 nan 0.000 0.438 130 A N 0.473 123.248 122.820 -0.075 0.000 2.021 130 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 130 A C 2.132 179.652 177.584 -0.107 0.000 1.163 130 A CA 0.765 52.765 52.037 -0.061 0.000 0.676 130 A CB -0.127 18.870 19.000 -0.005 0.000 0.818 130 A HN 0.159 nan 8.150 nan 0.000 0.453 131 K N 0.337 120.629 120.400 -0.179 0.000 2.418 131 K HA 0.012 4.332 4.320 -0.000 0.000 0.195 131 K C 0.942 177.403 176.600 -0.231 0.000 1.035 131 K CA 1.073 57.252 56.287 -0.180 0.000 1.003 131 K CB 0.025 32.422 32.500 -0.172 0.000 0.793 131 K HN 0.396 nan 8.250 nan 0.000 0.494 132 V N -1.184 118.538 119.914 -0.320 0.000 3.252 132 V HA 0.251 4.371 4.120 -0.000 0.000 0.350 132 V C 0.305 176.316 176.094 -0.140 0.000 1.329 132 V CA -0.350 61.796 62.300 -0.256 0.000 1.258 132 V CB -0.408 31.208 31.823 -0.345 0.000 1.208 132 V HN 0.089 nan 8.190 nan 0.000 0.462 133 R N 1.732 122.166 120.500 -0.110 0.000 4.739 133 R HA 0.220 4.560 4.340 -0.000 0.000 0.203 133 R C 0.060 176.329 176.300 -0.051 0.000 2.125 133 R CA 0.092 56.152 56.100 -0.066 0.000 1.743 133 R CB -0.127 30.142 30.300 -0.052 0.000 1.271 133 R HN 0.641 nan 8.270 nan 0.000 0.746 134 Q N 0.000 119.768 119.800 -0.053 0.000 2.315 134 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 134 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 134 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 134 Q HN 0.000 nan 8.270 nan 0.000 0.481