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 2r50_1_B DATA FIRST_RESID 11 DATA SEQUENCE VVFGEEQEAL VLKSWAVMKK DAANLGLRFF LKVFEIAPSA KQMFSXXXXX DATA SEQUENCE XXXXEKNPKL KTHAMSVFVM TCEAAAQLRK AGKVTVRETT LKRLGATHLR DATA SEQUENCE YGVADGHFEV TGFALLETIK EALPADMWSL EMKKAWAEAY SQLVAAIKRE DATA SEQUENCE MKPDA 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.122 176.094 0.047 0.000 1.182 11 V CA 0.000 62.306 62.300 0.010 0.000 1.235 11 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 12 V N 4.979 124.933 119.914 0.066 0.000 2.432 12 V HA 0.498 4.614 4.120 -0.006 0.000 0.271 12 V C -0.579 175.615 176.094 0.167 0.000 1.046 12 V CA -0.010 62.338 62.300 0.081 0.000 0.945 12 V CB 0.988 32.833 31.823 0.036 0.000 0.992 12 V HN 0.670 nan 8.190 nan 0.000 0.471 13 F N 4.060 123.986 119.950 -0.040 0.000 2.828 13 F HA 0.680 5.204 4.527 -0.005 0.000 0.355 13 F C 0.657 176.428 175.800 -0.048 0.000 1.200 13 F CA -0.521 57.449 58.000 -0.050 0.000 1.062 13 F CB 1.067 40.032 39.000 -0.059 0.000 1.351 13 F HN 0.617 nan 8.300 nan 0.000 0.504 14 G N 3.290 111.913 108.800 -0.296 0.000 2.653 14 G HA2 0.109 4.065 3.960 -0.006 0.000 0.265 14 G HA3 0.109 4.065 3.960 -0.006 0.000 0.265 14 G C 0.669 175.420 174.900 -0.248 0.000 1.237 14 G CA -0.263 44.706 45.100 -0.218 0.000 0.946 14 G HN 0.615 nan 8.290 nan 0.000 0.522 15 E N -0.181 119.932 120.200 -0.146 0.000 2.150 15 E HA -0.104 4.242 4.350 -0.006 0.000 0.193 15 E C 2.316 178.826 176.600 -0.150 0.000 0.985 15 E CA 0.804 57.135 56.400 -0.116 0.000 0.814 15 E CB 0.139 29.798 29.700 -0.068 0.000 0.752 15 E HN 0.503 nan 8.360 nan 0.000 0.466 16 E N 0.789 120.885 120.200 -0.173 0.000 2.106 16 E HA -0.150 4.196 4.350 -0.006 0.000 0.192 16 E C 2.032 178.492 176.600 -0.233 0.000 0.984 16 E CA 0.756 57.059 56.400 -0.162 0.000 0.806 16 E CB -0.212 29.404 29.700 -0.140 0.000 0.750 16 E HN 0.410 nan 8.360 nan 0.000 0.458 17 Q N 0.521 120.080 119.800 -0.402 0.000 2.049 17 Q HA -0.110 4.227 4.340 -0.006 0.000 0.198 17 Q C 2.238 177.949 176.000 -0.482 0.000 0.971 17 Q CA 1.083 56.528 55.803 -0.596 0.000 0.833 17 Q CB -0.059 27.966 28.738 -1.189 0.000 0.896 17 Q HN 0.336 nan 8.270 nan 0.000 0.434 18 E N 0.560 120.516 120.200 -0.407 0.000 2.110 18 E HA -0.214 4.132 4.350 -0.006 0.000 0.193 18 E C 1.816 178.374 176.600 -0.069 0.000 0.988 18 E CA 1.015 57.376 56.400 -0.065 0.000 0.804 18 E CB -0.015 29.702 29.700 0.029 0.000 0.745 18 E HN 0.324 nan 8.360 nan 0.000 0.458 19 A N 1.052 123.818 122.820 -0.089 0.000 1.898 19 A HA -0.099 4.218 4.320 -0.006 0.000 0.216 19 A C 2.213 179.782 177.584 -0.026 0.000 1.181 19 A CA 0.932 52.944 52.037 -0.042 0.000 0.620 19 A CB -0.593 18.381 19.000 -0.044 0.000 0.819 19 A HN 0.292 nan 8.150 nan 0.000 0.442 20 L N -0.514 120.672 121.223 -0.061 0.000 2.012 20 L HA -0.195 4.141 4.340 -0.006 0.000 0.210 20 L C 2.551 179.434 176.870 0.021 0.000 1.073 20 L CA 1.302 56.132 54.840 -0.016 0.000 0.748 20 L CB -0.667 41.359 42.059 -0.054 0.000 0.891 20 L HN 0.246 nan 8.230 nan 0.000 0.431 21 V N -0.076 119.754 119.914 -0.141 0.000 2.295 21 V HA -0.291 3.825 4.120 -0.006 0.000 0.246 21 V C 2.387 178.466 176.094 -0.025 0.000 1.049 21 V CA 1.719 63.797 62.300 -0.370 0.000 1.024 21 V CB -0.340 31.060 31.823 -0.706 0.000 0.648 21 V HN 0.307 nan 8.190 nan 0.000 0.447 22 L N 0.282 121.519 121.223 0.023 0.000 1.994 22 L HA -0.220 4.117 4.340 -0.006 0.000 0.208 22 L C 2.710 179.706 176.870 0.210 0.000 1.071 22 L CA 2.361 57.292 54.840 0.152 0.000 0.745 22 L CB -0.718 41.397 42.059 0.094 0.000 0.892 22 L HN 0.431 nan 8.230 nan 0.000 0.431 23 K N 0.309 120.794 120.400 0.143 0.000 2.032 23 K HA -0.223 4.094 4.320 -0.006 0.000 0.209 23 K C 2.176 178.889 176.600 0.189 0.000 1.048 23 K CA 2.140 58.503 56.287 0.127 0.000 0.927 23 K CB -0.506 32.045 32.500 0.085 0.000 0.712 23 K HN 0.360 nan 8.250 nan 0.000 0.441 24 S N 0.342 116.215 115.700 0.288 0.000 2.382 24 S HA -0.199 4.268 4.470 -0.006 0.000 0.228 24 S C 1.966 176.833 174.600 0.445 0.000 1.027 24 S CA 0.809 59.231 58.200 0.369 0.000 0.991 24 S CB -1.212 62.312 63.200 0.541 0.000 0.823 24 S HN 0.657 nan 8.310 nan 0.000 0.469 25 W N 2.298 123.799 121.300 0.335 0.000 2.381 25 W HA -0.020 4.636 4.660 -0.007 0.000 0.301 25 W C 2.446 179.042 176.519 0.128 0.000 1.205 25 W CA 0.718 58.242 57.345 0.298 0.000 1.285 25 W CB -0.285 29.385 29.460 0.349 0.000 1.133 25 W HN 0.456 nan 8.180 nan 0.000 0.521 26 A N 0.440 123.252 122.820 -0.013 0.000 1.978 26 A HA -0.192 4.125 4.320 -0.006 0.000 0.220 26 A C 1.956 179.428 177.584 -0.186 0.000 1.170 26 A CA 2.100 54.031 52.037 -0.177 0.000 0.636 26 A CB -1.018 17.959 19.000 -0.039 0.000 0.810 26 A HN 0.203 nan 8.150 nan 0.000 0.448 27 V N -0.318 119.547 119.914 -0.083 0.000 2.273 27 V HA -0.249 3.867 4.120 -0.006 0.000 0.242 27 V C 2.625 178.629 176.094 -0.150 0.000 1.035 27 V CA 2.125 64.378 62.300 -0.078 0.000 1.013 27 V CB -0.609 31.214 31.823 0.001 0.000 0.652 27 V HN 0.581 nan 8.190 nan 0.000 0.452 28 M N 0.009 119.524 119.600 -0.142 0.000 2.175 28 M HA -0.161 4.316 4.480 -0.006 0.000 0.264 28 M C 2.263 178.339 176.300 -0.373 0.000 1.063 28 M CA 1.700 56.889 55.300 -0.185 0.000 1.119 28 M CB -0.590 31.970 32.600 -0.066 0.000 1.377 28 M HN 0.286 nan 8.290 nan 0.000 0.415 29 K N 1.557 121.510 120.400 -0.745 0.000 2.211 29 K HA -0.177 4.139 4.320 -0.006 0.000 0.204 29 K C 1.462 177.796 176.600 -0.444 0.000 1.047 29 K CA 1.426 57.141 56.287 -0.953 0.000 0.935 29 K CB -0.058 31.516 32.500 -1.544 0.000 0.728 29 K HN 0.297 nan 8.250 nan 0.000 0.452 30 K N 0.022 120.229 120.400 -0.321 0.000 2.442 30 K HA -0.115 4.202 4.320 -0.006 0.000 0.198 30 K C 0.350 176.865 176.600 -0.141 0.000 1.042 30 K CA 1.050 57.223 56.287 -0.190 0.000 0.958 30 K CB 0.088 32.500 32.500 -0.147 0.000 0.766 30 K HN 0.146 nan 8.250 nan 0.000 0.474 31 D N -0.914 119.392 120.400 -0.156 0.000 2.908 31 D HA 0.230 4.866 4.640 -0.006 0.000 0.361 31 D C 0.547 176.785 176.300 -0.104 0.000 1.416 31 D CA -0.133 53.803 54.000 -0.106 0.000 0.796 31 D CB 0.481 41.226 40.800 -0.092 0.000 1.185 31 D HN 0.036 nan 8.370 nan 0.000 0.451 32 A N 0.133 122.887 122.820 -0.110 0.000 1.972 32 A HA 0.083 4.399 4.320 -0.006 0.000 0.219 32 A C 2.222 179.811 177.584 0.009 0.000 1.169 32 A CA 1.683 53.677 52.037 -0.072 0.000 0.635 32 A CB -0.295 18.700 19.000 -0.010 0.000 0.810 32 A HN 0.358 nan 8.150 nan 0.000 0.446 33 A N 0.586 123.418 122.820 0.020 0.000 1.855 33 A HA -0.186 4.131 4.320 -0.006 0.000 0.215 33 A C 1.906 179.522 177.584 0.054 0.000 1.191 33 A CA 1.766 53.834 52.037 0.052 0.000 0.613 33 A CB -0.620 18.399 19.000 0.032 0.000 0.829 33 A HN 0.522 nan 8.150 nan 0.000 0.442 34 N N 0.129 118.841 118.700 0.019 0.000 2.166 34 N HA -0.090 4.646 4.740 -0.006 0.000 0.186 34 N C 1.658 177.186 175.510 0.030 0.000 1.019 34 N CA 0.970 54.032 53.050 0.018 0.000 0.856 34 N CB -0.502 37.979 38.487 -0.009 0.000 0.993 34 N HN 0.469 nan 8.380 nan 0.000 0.426 35 L N 0.463 121.685 121.223 -0.002 0.000 2.017 35 L HA -0.099 4.238 4.340 -0.006 0.000 0.208 35 L C 2.142 179.095 176.870 0.138 0.000 1.073 35 L CA 1.630 56.457 54.840 -0.022 0.000 0.745 35 L CB -0.908 41.035 42.059 -0.194 0.000 0.894 35 L HN 0.213 nan 8.230 nan 0.000 0.432 36 G N -0.164 108.756 108.800 0.199 0.000 2.418 36 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.217 36 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.217 36 G C 1.523 176.662 174.900 0.398 0.000 1.158 36 G CA 0.828 46.163 45.100 0.391 0.000 0.771 36 G HN 0.317 nan 8.290 nan 0.000 0.545 37 L N 0.696 122.071 121.223 0.253 0.000 2.017 37 L HA 0.025 4.361 4.340 -0.006 0.000 0.208 37 L C 2.897 179.876 176.870 0.182 0.000 1.073 37 L CA 1.776 56.736 54.840 0.199 0.000 0.745 37 L CB -0.536 41.587 42.059 0.106 0.000 0.894 37 L HN 0.151 nan 8.230 nan 0.000 0.432 38 R N -1.510 119.079 120.500 0.148 0.000 2.127 38 R HA -0.196 4.141 4.340 -0.006 0.000 0.238 38 R C 2.186 178.585 176.300 0.165 0.000 1.134 38 R CA 1.538 57.706 56.100 0.113 0.000 0.975 38 R CB -0.683 29.654 30.300 0.061 0.000 0.865 38 R HN 0.364 nan 8.270 nan 0.000 0.447 39 F N 0.883 120.835 119.950 0.003 0.000 2.060 39 F HA -0.118 4.406 4.527 -0.005 0.000 0.295 39 F C 1.731 177.400 175.800 -0.218 0.000 1.120 39 F CA 1.075 59.017 58.000 -0.097 0.000 1.205 39 F CB -0.843 38.132 39.000 -0.042 0.000 0.986 39 F HN -0.151 nan 8.300 nan 0.000 0.470 40 F N 0.320 120.099 119.950 -0.285 0.000 2.216 40 F HA -0.195 4.328 4.527 -0.005 0.000 0.300 40 F C 2.382 177.845 175.800 -0.562 0.000 1.085 40 F CA 1.112 58.704 58.000 -0.679 0.000 1.326 40 F CB -0.596 38.037 39.000 -0.611 0.000 1.027 40 F HN -0.042 nan 8.300 nan 0.000 0.497 41 L N -0.374 120.853 121.223 0.007 0.000 2.093 41 L HA -0.208 4.129 4.340 -0.006 0.000 0.208 41 L C 2.449 179.351 176.870 0.055 0.000 1.085 41 L CA 1.093 55.980 54.840 0.078 0.000 0.755 41 L CB -0.495 41.619 42.059 0.092 0.000 0.904 41 L HN -0.000 nan 8.230 nan 0.000 0.435 42 K N 0.284 120.700 120.400 0.027 0.000 2.057 42 K HA -0.105 4.212 4.320 -0.006 0.000 0.206 42 K C 1.849 178.473 176.600 0.039 0.000 1.050 42 K CA 1.431 57.751 56.287 0.054 0.000 0.935 42 K CB -0.510 32.033 32.500 0.072 0.000 0.715 42 K HN 0.027 nan 8.250 nan 0.000 0.439 43 V N 0.645 120.498 119.914 -0.102 0.000 2.332 43 V HA -0.205 3.912 4.120 -0.006 0.000 0.248 43 V C 2.014 178.142 176.094 0.057 0.000 1.055 43 V CA 1.758 63.980 62.300 -0.130 0.000 1.038 43 V CB -0.615 30.934 31.823 -0.456 0.000 0.651 43 V HN 0.166 nan 8.190 nan 0.000 0.450 44 F N 0.443 120.428 119.950 0.058 0.000 2.456 44 F HA 0.007 4.530 4.527 -0.005 0.000 0.298 44 F C 2.389 178.220 175.800 0.052 0.000 1.104 44 F CA 0.956 58.990 58.000 0.057 0.000 1.435 44 F CB -0.733 38.292 39.000 0.042 0.000 1.078 44 F HN 0.322 nan 8.300 nan 0.000 0.546 45 E N 0.708 121.044 120.200 0.228 0.000 2.107 45 E HA -0.156 4.191 4.350 -0.006 0.000 0.191 45 E C 2.100 178.772 176.600 0.120 0.000 0.982 45 E CA 1.223 57.711 56.400 0.147 0.000 0.809 45 E CB -0.222 29.547 29.700 0.115 0.000 0.756 45 E HN 0.416 nan 8.360 nan 0.000 0.459 46 I N 0.505 121.152 120.570 0.127 0.000 2.480 46 I HA -0.001 4.166 4.170 -0.006 0.000 0.251 46 I C 0.781 176.953 176.117 0.091 0.000 1.124 46 I CA 0.679 62.035 61.300 0.093 0.000 1.444 46 I CB 0.327 38.385 38.000 0.096 0.000 1.098 46 I HN 0.096 nan 8.210 nan 0.000 0.428 47 A N 0.263 123.168 122.820 0.142 0.000 2.855 47 A HA 0.463 4.780 4.320 -0.006 0.000 0.313 47 A C -2.052 175.653 177.584 0.201 0.000 1.173 47 A CA -0.965 51.163 52.037 0.151 0.000 0.753 47 A CB 0.116 19.215 19.000 0.166 0.000 1.200 47 A HN -0.075 nan 8.150 nan 0.000 0.442 48 P HA -0.230 nan 4.420 nan 0.000 0.216 48 P C 1.800 179.123 177.300 0.037 0.000 1.150 48 P CA 2.234 65.380 63.100 0.077 0.000 0.843 48 P CB 0.175 31.899 31.700 0.040 0.000 0.787 49 S N -1.001 114.742 115.700 0.072 0.000 2.493 49 S HA -0.100 4.366 4.470 -0.006 0.000 0.243 49 S C 1.878 176.533 174.600 0.093 0.000 0.991 49 S CA 1.093 59.333 58.200 0.067 0.000 0.957 49 S CB -1.138 62.115 63.200 0.088 0.000 0.756 49 S HN 0.151 nan 8.310 nan 0.000 0.521 50 A N 1.348 124.273 122.820 0.174 0.000 2.132 50 A HA 0.249 4.565 4.320 -0.006 0.000 0.213 50 A C 2.102 179.832 177.584 0.243 0.000 1.154 50 A CA 0.704 52.886 52.037 0.240 0.000 0.753 50 A CB -0.416 18.830 19.000 0.410 0.000 0.826 50 A HN 0.504 nan 8.150 nan 0.000 0.469 51 K N -0.417 119.904 120.400 -0.131 0.000 2.103 51 K HA -0.221 4.096 4.320 -0.006 0.000 0.207 51 K C 1.827 178.344 176.600 -0.138 0.000 1.048 51 K CA 1.597 57.505 56.287 -0.632 0.000 0.930 51 K CB -0.063 31.862 32.500 -0.959 0.000 0.716 51 K HN 0.328 nan 8.250 nan 0.000 0.444 52 Q N 0.015 119.771 119.800 -0.072 0.000 2.364 52 Q HA -0.041 4.296 4.340 -0.006 0.000 0.209 52 Q C 1.633 177.632 176.000 -0.001 0.000 0.977 52 Q CA 1.129 56.913 55.803 -0.033 0.000 0.885 52 Q CB -0.055 28.664 28.738 -0.032 0.000 0.941 52 Q HN 0.388 nan 8.270 nan 0.000 0.464 53 M N -1.474 118.136 119.600 0.017 0.000 2.394 53 M HA -0.041 4.435 4.480 -0.006 0.000 0.264 53 M C 0.587 176.742 176.300 -0.242 0.000 1.073 53 M CA 0.974 56.205 55.300 -0.115 0.000 1.111 53 M CB 0.070 32.510 32.600 -0.268 0.000 1.401 53 M HN 0.172 nan 8.290 nan 0.000 0.448 54 F N -0.220 119.708 119.950 -0.037 0.000 2.243 54 F HA 0.101 4.625 4.527 -0.006 0.000 0.287 54 F C 1.729 177.501 175.800 -0.046 0.000 1.067 54 F CA 0.543 58.508 58.000 -0.057 0.000 1.304 54 F CB -0.909 38.040 39.000 -0.086 0.000 1.087 54 F HN 0.232 nan 8.300 nan 0.000 0.513 66 K N 2.492 122.865 120.400 -0.044 0.000 2.438 66 K HA -0.042 4.275 4.320 -0.006 0.000 0.270 66 K C -0.208 176.342 176.600 -0.083 0.000 1.095 66 K CA 0.687 56.942 56.287 -0.054 0.000 1.174 66 K CB -0.733 31.734 32.500 -0.055 0.000 0.830 66 K HN 0.459 nan 8.250 nan 0.000 0.487 67 N N 2.593 121.255 118.700 -0.063 0.000 2.923 67 N HA -0.100 4.637 4.740 -0.006 0.000 0.266 67 N C -2.429 173.035 175.510 -0.076 0.000 1.595 67 N CA -0.473 52.537 53.050 -0.067 0.000 1.455 67 N CB 0.159 38.595 38.487 -0.085 0.000 0.816 67 N HN 0.199 nan 8.380 nan 0.000 0.485 68 P HA -0.102 nan 4.420 nan 0.000 0.239 68 P C 1.194 178.503 177.300 0.014 0.000 1.184 68 P CA 0.495 63.592 63.100 -0.005 0.000 0.760 68 P CB 0.176 31.884 31.700 0.014 0.000 0.884 69 K N 0.548 120.948 120.400 0.001 0.000 2.152 69 K HA -0.111 4.206 4.320 -0.006 0.000 0.206 69 K C 1.654 178.274 176.600 0.033 0.000 1.048 69 K CA 1.094 57.401 56.287 0.033 0.000 0.933 69 K CB -0.494 32.024 32.500 0.030 0.000 0.721 69 K HN 0.214 nan 8.250 nan 0.000 0.447 70 L N 0.396 121.536 121.223 -0.138 0.000 2.141 70 L HA -0.158 4.178 4.340 -0.006 0.000 0.209 70 L C 2.370 179.305 176.870 0.109 0.000 1.094 70 L CA 1.117 55.733 54.840 -0.373 0.000 0.763 70 L CB -0.275 41.212 42.059 -0.953 0.000 0.908 70 L HN 0.126 nan 8.230 nan 0.000 0.437 71 K N -0.420 120.041 120.400 0.102 0.000 2.026 71 K HA -0.126 4.190 4.320 -0.006 0.000 0.208 71 K C 2.146 178.892 176.600 0.243 0.000 1.048 71 K CA 1.764 58.167 56.287 0.192 0.000 0.929 71 K CB -0.243 32.327 32.500 0.116 0.000 0.713 71 K HN 0.128 nan 8.250 nan 0.000 0.439 72 T N 0.082 114.756 114.554 0.201 0.000 2.684 72 T HA -0.206 4.140 4.350 -0.006 0.000 0.267 72 T C 1.628 176.479 174.700 0.252 0.000 1.036 72 T CA 1.290 63.509 62.100 0.199 0.000 1.148 72 T CB -0.322 68.641 68.868 0.157 0.000 0.863 72 T HN 0.343 nan 8.240 nan 0.000 0.436 73 H N 0.928 120.150 119.070 0.254 0.000 2.293 73 H HA -0.030 4.522 4.556 -0.005 0.000 0.300 73 H C 2.455 177.976 175.328 0.323 0.000 1.082 73 H CA 1.779 58.017 56.048 0.316 0.000 1.308 73 H CB -0.359 29.684 29.762 0.468 0.000 1.375 73 H HN 0.354 nan 8.280 nan 0.000 0.495 74 A N 1.605 124.720 122.820 0.491 0.000 1.883 74 A HA -0.190 4.126 4.320 -0.006 0.000 0.217 74 A C 2.678 180.523 177.584 0.436 0.000 1.186 74 A CA 1.789 54.057 52.037 0.385 0.000 0.624 74 A CB -0.701 18.625 19.000 0.542 0.000 0.822 74 A HN 0.416 nan 8.150 nan 0.000 0.444 75 M N 0.122 119.950 119.600 0.379 0.000 2.149 75 M HA -0.136 4.340 4.480 -0.006 0.000 0.261 75 M C 2.337 178.781 176.300 0.240 0.000 1.064 75 M CA 1.866 57.376 55.300 0.351 0.000 1.102 75 M CB -1.017 31.754 32.600 0.284 0.000 1.369 75 M HN 0.512 nan 8.290 nan 0.000 0.408 76 S N 0.170 115.949 115.700 0.132 0.000 2.370 76 S HA -0.115 4.351 4.470 -0.006 0.000 0.226 76 S C 1.995 176.603 174.600 0.013 0.000 1.033 76 S CA 1.318 59.547 58.200 0.050 0.000 1.011 76 S CB -0.563 62.632 63.200 -0.009 0.000 0.852 76 S HN 0.293 nan 8.310 nan 0.000 0.457 77 V N 1.211 121.117 119.914 -0.013 0.000 2.233 77 V HA -0.182 3.935 4.120 -0.006 0.000 0.247 77 V C 2.007 178.055 176.094 -0.077 0.000 1.050 77 V CA 1.842 64.135 62.300 -0.012 0.000 1.010 77 V CB -0.890 30.979 31.823 0.076 0.000 0.637 77 V HN 0.360 nan 8.190 nan 0.000 0.444 78 F N -0.047 119.851 119.950 -0.087 0.000 2.095 78 F HA -0.184 4.339 4.527 -0.007 0.000 0.298 78 F C 2.355 177.853 175.800 -0.504 0.000 1.104 78 F CA 1.873 59.655 58.000 -0.363 0.000 1.232 78 F CB -0.918 37.727 39.000 -0.592 0.000 0.987 78 F HN -0.086 nan 8.300 nan 0.000 0.475 79 V N -0.082 119.760 119.914 -0.120 0.000 2.295 79 V HA -0.343 3.774 4.120 -0.006 0.000 0.246 79 V C 2.274 178.325 176.094 -0.071 0.000 1.049 79 V CA 2.108 64.357 62.300 -0.085 0.000 1.024 79 V CB -0.594 31.294 31.823 0.107 0.000 0.648 79 V HN 0.323 nan 8.190 nan 0.000 0.447 80 M N -0.805 118.772 119.600 -0.039 0.000 2.254 80 M HA -0.117 4.359 4.480 -0.006 0.000 0.265 80 M C 2.228 178.480 176.300 -0.080 0.000 1.066 80 M CA 1.650 56.923 55.300 -0.046 0.000 1.123 80 M CB -0.634 31.946 32.600 -0.033 0.000 1.388 80 M HN 0.312 nan 8.290 nan 0.000 0.425 81 T N -0.227 114.290 114.554 -0.062 0.000 2.821 81 T HA -0.173 4.174 4.350 -0.006 0.000 0.267 81 T C 1.880 176.484 174.700 -0.161 0.000 1.046 81 T CA 1.346 63.420 62.100 -0.043 0.000 1.139 81 T CB -0.417 68.528 68.868 0.128 0.000 0.871 81 T HN 0.554 nan 8.240 nan 0.000 0.454 82 C N 1.571 120.743 119.300 -0.213 0.000 2.450 82 C HA 0.037 4.493 4.460 -0.006 0.000 0.279 82 C C 2.567 177.456 174.990 -0.168 0.000 1.335 82 C CA 0.581 59.415 59.018 -0.306 0.000 1.749 82 C CB -1.072 26.424 27.740 -0.405 0.000 1.963 82 C HN 0.568 nan 8.230 nan 0.000 0.501 83 E N 0.493 120.625 120.200 -0.113 0.000 2.152 83 E HA -0.076 4.270 4.350 -0.006 0.000 0.192 83 E C 2.389 178.926 176.600 -0.105 0.000 0.983 83 E CA 1.181 57.540 56.400 -0.069 0.000 0.818 83 E CB -0.171 29.507 29.700 -0.037 0.000 0.758 83 E HN 0.753 nan 8.360 nan 0.000 0.467 84 A N 1.421 124.151 122.820 -0.150 0.000 1.930 84 A HA -0.065 4.251 4.320 -0.006 0.000 0.217 84 A C 2.387 179.797 177.584 -0.289 0.000 1.175 84 A CA 1.412 53.328 52.037 -0.201 0.000 0.627 84 A CB -0.542 18.326 19.000 -0.220 0.000 0.815 84 A HN 0.285 nan 8.150 nan 0.000 0.443 85 A N -0.008 122.625 122.820 -0.312 0.000 1.917 85 A HA 0.062 4.379 4.320 -0.006 0.000 0.219 85 A C 2.466 180.008 177.584 -0.069 0.000 1.182 85 A CA 2.325 54.163 52.037 -0.332 0.000 0.633 85 A CB -0.916 17.992 19.000 -0.154 0.000 0.819 85 A HN 1.038 nan 8.150 nan 0.000 0.448 86 A N -1.026 121.766 122.820 -0.046 0.000 1.897 86 A HA -0.113 4.203 4.320 -0.006 0.000 0.215 86 A C 2.094 179.671 177.584 -0.012 0.000 1.181 86 A CA 1.457 53.499 52.037 0.008 0.000 0.620 86 A CB -0.511 18.491 19.000 0.003 0.000 0.821 86 A HN 0.617 nan 8.150 nan 0.000 0.443 87 Q N -0.295 119.468 119.800 -0.061 0.000 2.124 87 Q HA -0.066 4.271 4.340 -0.006 0.000 0.202 87 Q C 1.952 177.910 176.000 -0.070 0.000 0.977 87 Q CA 1.385 57.151 55.803 -0.062 0.000 0.850 87 Q CB -0.330 28.359 28.738 -0.081 0.000 0.901 87 Q HN 0.648 nan 8.270 nan 0.000 0.429 88 L N 0.337 121.478 121.223 -0.136 0.000 2.141 88 L HA -0.167 4.169 4.340 -0.006 0.000 0.209 88 L C 2.503 179.397 176.870 0.041 0.000 1.094 88 L CA 1.142 55.898 54.840 -0.140 0.000 0.763 88 L CB -0.187 41.608 42.059 -0.439 0.000 0.908 88 L HN 0.209 nan 8.230 nan 0.000 0.437 89 R N 1.271 121.851 120.500 0.134 0.000 2.080 89 R HA -0.138 4.199 4.340 -0.006 0.000 0.222 89 R C 2.114 178.457 176.300 0.072 0.000 1.107 89 R CA 1.698 57.906 56.100 0.180 0.000 0.980 89 R CB -0.355 30.067 30.300 0.203 0.000 0.879 89 R HN 0.341 nan 8.270 nan 0.000 0.439 90 K N -0.620 119.804 120.400 0.041 0.000 2.211 90 K HA 0.265 4.581 4.320 -0.006 0.000 0.201 90 K C 1.776 178.381 176.600 0.008 0.000 1.052 90 K CA 0.872 57.170 56.287 0.019 0.000 0.973 90 K CB 0.016 32.523 32.500 0.013 0.000 0.766 90 K HN 0.162 nan 8.250 nan 0.000 0.466 91 A N 0.686 123.505 122.820 -0.001 0.000 2.063 91 A HA 0.356 4.673 4.320 -0.006 0.000 0.211 91 A C 1.739 179.316 177.584 -0.012 0.000 1.177 91 A CA 0.625 52.656 52.037 -0.011 0.000 0.759 91 A CB -0.268 18.718 19.000 -0.023 0.000 0.857 91 A HN 0.598 nan 8.150 nan 0.000 0.468 92 G N -0.532 108.263 108.800 -0.009 0.000 2.157 92 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.248 92 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.248 92 G C 0.070 174.950 174.900 -0.033 0.000 0.979 92 G CA 1.008 46.103 45.100 -0.008 0.000 0.650 92 G HN 1.374 nan 8.290 nan 0.000 0.529 93 K N -2.106 118.261 120.400 -0.055 0.000 2.685 93 K HA 0.597 4.914 4.320 -0.006 0.000 0.290 93 K C -0.801 175.742 176.600 -0.096 0.000 1.018 93 K CA -0.976 55.265 56.287 -0.078 0.000 0.860 93 K CB 0.938 33.403 32.500 -0.059 0.000 1.498 93 K HN 0.376 nan 8.250 nan 0.000 0.390 94 V N 2.203 122.048 119.914 -0.115 0.000 2.479 94 V HA 0.123 4.239 4.120 -0.006 0.000 0.281 94 V C 0.629 176.672 176.094 -0.084 0.000 1.031 94 V CA 0.708 62.937 62.300 -0.119 0.000 1.038 94 V CB 0.687 32.427 31.823 -0.139 0.000 0.981 94 V HN 0.924 nan 8.190 nan 0.000 0.478 95 T N 1.854 116.367 114.554 -0.070 0.000 3.313 95 T HA 0.324 4.670 4.350 -0.006 0.000 0.263 95 T C -0.099 174.577 174.700 -0.040 0.000 0.983 95 T CA -0.423 61.648 62.100 -0.048 0.000 0.963 95 T CB 0.005 68.851 68.868 -0.037 0.000 1.141 95 T HN 0.199 nan 8.240 nan 0.000 0.526 96 V N 2.375 122.261 119.914 -0.047 0.000 2.872 96 V HA 0.135 4.251 4.120 -0.006 0.000 0.307 96 V C 1.285 177.365 176.094 -0.023 0.000 1.072 96 V CA -0.449 61.831 62.300 -0.034 0.000 1.148 96 V CB 0.110 31.908 31.823 -0.042 0.000 0.954 96 V HN 0.607 nan 8.190 nan 0.000 0.490 97 R N 2.808 123.301 120.500 -0.011 0.000 2.638 97 R HA -0.039 4.297 4.340 -0.006 0.000 0.268 97 R C 1.392 177.688 176.300 -0.007 0.000 1.006 97 R CA 0.168 56.265 56.100 -0.006 0.000 1.088 97 R CB 0.258 30.560 30.300 0.003 0.000 0.950 97 R HN 0.758 nan 8.270 nan 0.000 0.419 98 E N 0.683 120.879 120.200 -0.006 0.000 2.110 98 E HA -0.179 4.168 4.350 -0.006 0.000 0.193 98 E C 1.771 178.373 176.600 0.003 0.000 0.988 98 E CA 2.031 58.428 56.400 -0.005 0.000 0.804 98 E CB 0.135 29.832 29.700 -0.005 0.000 0.745 98 E HN 0.741 nan 8.360 nan 0.000 0.458 99 T N -1.695 112.863 114.554 0.007 0.000 2.867 99 T HA -0.107 4.240 4.350 -0.006 0.000 0.268 99 T C 2.004 176.717 174.700 0.022 0.000 1.057 99 T CA 1.585 63.694 62.100 0.015 0.000 1.136 99 T CB -0.419 68.458 68.868 0.015 0.000 0.874 99 T HN -0.040 nan 8.240 nan 0.000 0.466 100 T N 2.165 116.730 114.554 0.019 0.000 2.812 100 T HA 0.224 4.571 4.350 -0.006 0.000 0.264 100 T C 1.925 176.644 174.700 0.031 0.000 1.042 100 T CA 0.877 62.993 62.100 0.027 0.000 1.140 100 T CB -0.423 68.457 68.868 0.021 0.000 0.870 100 T HN 0.265 nan 8.240 nan 0.000 0.445 101 L N 0.566 121.797 121.223 0.013 0.000 2.083 101 L HA -0.093 4.244 4.340 -0.006 0.000 0.209 101 L C 2.694 179.580 176.870 0.027 0.000 1.083 101 L CA 1.346 56.189 54.840 0.006 0.000 0.752 101 L CB -0.436 41.611 42.059 -0.021 0.000 0.899 101 L HN 0.204 nan 8.230 nan 0.000 0.433 102 K N -0.350 120.066 120.400 0.027 0.000 2.057 102 K HA -0.200 4.117 4.320 -0.006 0.000 0.206 102 K C 2.261 178.895 176.600 0.058 0.000 1.050 102 K CA 1.144 57.453 56.287 0.036 0.000 0.935 102 K CB -0.166 32.350 32.500 0.026 0.000 0.715 102 K HN 0.218 nan 8.250 nan 0.000 0.439 103 R N 1.333 121.868 120.500 0.059 0.000 2.075 103 R HA -0.063 4.273 4.340 -0.006 0.000 0.232 103 R C 2.245 178.611 176.300 0.110 0.000 1.126 103 R CA 0.905 57.047 56.100 0.070 0.000 0.963 103 R CB -0.188 30.147 30.300 0.057 0.000 0.858 103 R HN 0.120 nan 8.270 nan 0.000 0.435 104 L N -0.035 121.270 121.223 0.136 0.000 2.046 104 L HA -0.090 4.247 4.340 -0.006 0.000 0.208 104 L C 2.587 179.679 176.870 0.370 0.000 1.077 104 L CA 1.454 56.448 54.840 0.257 0.000 0.747 104 L CB -0.724 41.454 42.059 0.198 0.000 0.896 104 L HN 0.449 nan 8.230 nan 0.000 0.432 105 G N -0.520 108.400 108.800 0.201 0.000 2.421 105 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.216 105 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.216 105 G C 1.758 176.774 174.900 0.193 0.000 1.171 105 G CA 0.808 46.020 45.100 0.185 0.000 0.775 105 G HN 0.471 nan 8.290 nan 0.000 0.543 106 A N 0.094 122.997 122.820 0.139 0.000 1.902 106 A HA 0.005 4.321 4.320 -0.006 0.000 0.217 106 A C 2.523 180.177 177.584 0.117 0.000 1.181 106 A CA 2.419 54.519 52.037 0.106 0.000 0.623 106 A CB -0.915 18.127 19.000 0.071 0.000 0.818 106 A HN 0.295 nan 8.150 nan 0.000 0.443 107 T N -0.657 113.969 114.554 0.120 0.000 2.708 107 T HA -0.133 4.214 4.350 -0.006 0.000 0.266 107 T C 1.750 176.488 174.700 0.064 0.000 1.037 107 T CA 2.039 64.182 62.100 0.072 0.000 1.146 107 T CB -0.420 68.409 68.868 -0.065 0.000 0.865 107 T HN 0.736 nan 8.240 nan 0.000 0.435 108 H N 0.166 119.325 119.070 0.148 0.000 2.428 108 H HA 0.131 4.684 4.556 -0.006 0.000 0.296 108 H C 1.960 177.354 175.328 0.110 0.000 1.062 108 H CA 0.601 56.721 56.048 0.121 0.000 1.350 108 H CB -0.324 29.533 29.762 0.159 0.000 1.403 108 H HN 0.084 nan 8.280 nan 0.000 0.533 109 L N 0.885 122.236 121.223 0.213 0.000 2.017 109 L HA -0.124 4.212 4.340 -0.006 0.000 0.208 109 L C 2.453 179.361 176.870 0.062 0.000 1.073 109 L CA 1.617 56.535 54.840 0.129 0.000 0.745 109 L CB -0.491 41.631 42.059 0.106 0.000 0.894 109 L HN 0.091 nan 8.230 nan 0.000 0.432 110 R N -1.927 118.601 120.500 0.047 0.000 2.105 110 R HA -0.222 4.114 4.340 -0.006 0.000 0.239 110 R C 1.736 177.919 176.300 -0.194 0.000 1.135 110 R CA 1.800 57.861 56.100 -0.065 0.000 0.967 110 R CB -0.350 29.914 30.300 -0.061 0.000 0.861 110 R HN 0.424 nan 8.270 nan 0.000 0.442 111 Y N -0.515 119.717 120.300 -0.113 0.000 2.471 111 Y HA 0.243 4.789 4.550 -0.006 0.000 0.286 111 Y C 1.168 176.970 175.900 -0.164 0.000 1.188 111 Y CA 0.598 58.594 58.100 -0.173 0.000 1.286 111 Y CB 0.780 39.075 38.460 -0.275 0.000 1.072 111 Y HN 0.367 nan 8.280 nan 0.000 0.517 112 G N 0.531 109.326 108.800 -0.009 0.000 2.225 112 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.264 112 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.264 112 G C -0.400 174.472 174.900 -0.045 0.000 1.060 112 G CA 0.123 45.212 45.100 -0.018 0.000 0.833 112 G HN 0.108 nan 8.290 nan 0.000 0.498 113 V N 0.645 120.544 119.914 -0.026 0.000 2.389 113 V HA 0.655 4.771 4.120 -0.006 0.000 0.264 113 V C 0.992 177.154 176.094 0.113 0.000 1.049 113 V CA 0.087 62.321 62.300 -0.110 0.000 0.932 113 V CB 0.785 32.474 31.823 -0.223 0.000 1.011 113 V HN 1.004 nan 8.190 nan 0.000 0.475 114 A N 3.580 126.669 122.820 0.449 0.000 2.242 114 A HA 0.451 4.767 4.320 -0.006 0.000 0.304 114 A C 1.127 178.861 177.584 0.249 0.000 1.100 114 A CA -0.432 51.772 52.037 0.278 0.000 0.860 114 A CB 0.242 19.337 19.000 0.159 0.000 1.168 114 A HN 0.738 nan 8.150 nan 0.000 0.503 115 D N 0.504 121.044 120.400 0.232 0.000 2.133 115 D HA -0.152 4.484 4.640 -0.006 0.000 0.192 115 D C 1.980 178.390 176.300 0.183 0.000 1.001 115 D CA 2.201 56.355 54.000 0.257 0.000 0.844 115 D CB -0.609 40.275 40.800 0.140 0.000 0.944 115 D HN 0.662 nan 8.370 nan 0.000 0.447 116 G N -0.469 108.336 108.800 0.007 0.000 2.422 116 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.218 116 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.218 116 G C 1.298 176.147 174.900 -0.086 0.000 1.146 116 G CA 1.015 46.063 45.100 -0.087 0.000 0.769 116 G HN 0.402 nan 8.290 nan 0.000 0.547 117 H N -0.745 118.355 119.070 0.050 0.000 2.357 117 H HA 0.092 4.644 4.556 -0.006 0.000 0.301 117 H C 2.273 177.630 175.328 0.050 0.000 1.082 117 H CA 1.301 57.350 56.048 0.001 0.000 1.342 117 H CB -0.240 29.453 29.762 -0.116 0.000 1.389 117 H HN 0.409 nan 8.280 nan 0.000 0.511 118 F N 1.159 121.253 119.950 0.239 0.000 2.161 118 F HA -0.173 4.351 4.527 -0.005 0.000 0.300 118 F C 2.244 178.210 175.800 0.277 0.000 1.089 118 F CA 1.153 59.293 58.000 0.233 0.000 1.282 118 F CB 0.021 39.094 39.000 0.122 0.000 1.010 118 F HN 0.247 nan 8.300 nan 0.000 0.485 119 E N -0.335 120.084 120.200 0.365 0.000 2.107 119 E HA -0.130 4.216 4.350 -0.006 0.000 0.191 119 E C 2.296 179.033 176.600 0.228 0.000 0.982 119 E CA 0.972 57.537 56.400 0.274 0.000 0.809 119 E CB -0.194 29.607 29.700 0.169 0.000 0.756 119 E HN 0.185 nan 8.360 nan 0.000 0.459 120 V N 1.191 121.213 119.914 0.179 0.000 2.358 120 V HA -0.222 3.894 4.120 -0.006 0.000 0.246 120 V C 2.219 178.437 176.094 0.206 0.000 1.047 120 V CA 2.057 64.452 62.300 0.158 0.000 1.035 120 V CB -0.484 31.408 31.823 0.115 0.000 0.658 120 V HN 0.334 nan 8.190 nan 0.000 0.452 121 T N 0.089 114.759 114.554 0.194 0.000 2.821 121 T HA -0.085 4.261 4.350 -0.006 0.000 0.267 121 T C 1.878 176.597 174.700 0.032 0.000 1.046 121 T CA 1.384 63.576 62.100 0.152 0.000 1.139 121 T CB -0.513 68.468 68.868 0.188 0.000 0.871 121 T HN 0.610 nan 8.240 nan 0.000 0.454 122 G N 0.546 109.298 108.800 -0.080 0.000 2.408 122 G HA2 -0.161 3.795 3.960 -0.006 0.000 0.217 122 G HA3 -0.161 3.795 3.960 -0.006 0.000 0.217 122 G C 1.336 176.125 174.900 -0.185 0.000 1.150 122 G CA 0.293 45.075 45.100 -0.529 0.000 0.776 122 G HN 0.482 nan 8.290 nan 0.000 0.542 123 F N 2.358 122.260 119.950 -0.080 0.000 2.134 123 F HA 0.076 4.600 4.527 -0.006 0.000 0.299 123 F C 2.740 178.503 175.800 -0.061 0.000 1.097 123 F CA 1.417 59.394 58.000 -0.038 0.000 1.264 123 F CB -0.129 38.877 39.000 0.010 0.000 1.001 123 F HN 0.214 nan 8.300 nan 0.000 0.479 124 A N 0.100 122.964 122.820 0.073 0.000 1.969 124 A HA -0.117 4.200 4.320 -0.006 0.000 0.218 124 A C 2.058 179.534 177.584 -0.180 0.000 1.169 124 A CA 1.504 53.564 52.037 0.037 0.000 0.635 124 A CB -1.128 18.008 19.000 0.228 0.000 0.810 124 A HN 0.492 nan 8.150 nan 0.000 0.445 125 L N -0.050 120.961 121.223 -0.354 0.000 2.017 125 L HA -0.092 4.244 4.340 -0.006 0.000 0.208 125 L C 2.243 178.724 176.870 -0.649 0.000 1.073 125 L CA 1.702 56.012 54.840 -0.884 0.000 0.745 125 L CB -0.503 40.933 42.059 -1.038 0.000 0.894 125 L HN 0.399 nan 8.230 nan 0.000 0.432 126 L N -0.847 120.096 121.223 -0.467 0.000 2.083 126 L HA -0.182 4.154 4.340 -0.006 0.000 0.209 126 L C 2.558 179.176 176.870 -0.420 0.000 1.083 126 L CA 1.298 55.950 54.840 -0.312 0.000 0.752 126 L CB -0.710 41.253 42.059 -0.161 0.000 0.899 126 L HN 0.381 nan 8.230 nan 0.000 0.433 127 E N -0.266 119.624 120.200 -0.516 0.000 2.072 127 E HA -0.155 4.192 4.350 -0.006 0.000 0.191 127 E C 2.140 178.503 176.600 -0.397 0.000 0.985 127 E CA 1.747 57.862 56.400 -0.474 0.000 0.801 127 E CB -0.051 29.392 29.700 -0.427 0.000 0.750 127 E HN 0.480 nan 8.360 nan 0.000 0.452 128 T N 1.783 116.132 114.554 -0.342 0.000 2.708 128 T HA -0.110 4.236 4.350 -0.006 0.000 0.266 128 T C 2.057 176.566 174.700 -0.319 0.000 1.037 128 T CA 0.823 62.763 62.100 -0.266 0.000 1.146 128 T CB -0.190 68.544 68.868 -0.223 0.000 0.865 128 T HN 0.112 nan 8.240 nan 0.000 0.435 129 I N 1.109 121.440 120.570 -0.398 0.000 2.163 129 I HA -0.230 3.937 4.170 -0.006 0.000 0.243 129 I C 2.665 178.503 176.117 -0.466 0.000 1.085 129 I CA 1.465 62.536 61.300 -0.381 0.000 1.347 129 I CB -0.410 37.324 38.000 -0.443 0.000 1.044 129 I HN 0.239 nan 8.210 nan 0.000 0.408 130 K N 1.337 121.227 120.400 -0.850 0.000 2.103 130 K HA -0.211 4.106 4.320 -0.006 0.000 0.207 130 K C 1.780 177.980 176.600 -0.666 0.000 1.048 130 K CA 1.653 57.171 56.287 -1.281 0.000 0.930 130 K CB 0.007 31.441 32.500 -1.777 0.000 0.716 130 K HN 0.379 nan 8.250 nan 0.000 0.444 131 E N -0.679 119.251 120.200 -0.450 0.000 2.371 131 E HA -0.045 4.301 4.350 -0.006 0.000 0.194 131 E C 1.458 177.937 176.600 -0.200 0.000 1.012 131 E CA 0.553 56.785 56.400 -0.280 0.000 0.860 131 E CB 0.261 29.833 29.700 -0.213 0.000 0.811 131 E HN 0.403 nan 8.360 nan 0.000 0.502 132 A N 0.382 123.081 122.820 -0.201 0.000 2.195 132 A HA 0.103 4.419 4.320 -0.006 0.000 0.210 132 A C 0.578 178.104 177.584 -0.096 0.000 1.165 132 A CA 0.079 52.035 52.037 -0.135 0.000 0.806 132 A CB 0.308 19.227 19.000 -0.135 0.000 0.847 132 A HN 0.024 nan 8.150 nan 0.000 0.482 133 L N 0.608 121.770 121.223 -0.101 0.000 2.322 133 L HA 0.496 4.832 4.340 -0.006 0.000 0.279 133 L C -2.408 174.454 176.870 -0.014 0.000 1.036 133 L CA -2.364 52.466 54.840 -0.018 0.000 0.807 133 L CB 0.949 43.046 42.059 0.063 0.000 1.226 133 L HN -0.041 nan 8.230 nan 0.000 0.433 134 P HA 0.133 nan 4.420 nan 0.000 0.268 134 P C 0.111 177.448 177.300 0.062 0.000 1.205 134 P CA -0.200 62.914 63.100 0.023 0.000 0.771 134 P CB 0.632 32.349 31.700 0.028 0.000 0.858 135 A N 3.156 126.007 122.820 0.052 0.000 1.986 135 A HA -0.261 4.056 4.320 -0.006 0.000 0.220 135 A C 1.708 179.375 177.584 0.139 0.000 1.171 135 A CA 2.266 54.363 52.037 0.101 0.000 0.640 135 A CB -1.499 17.541 19.000 0.067 0.000 0.811 135 A HN 0.736 nan 8.150 nan 0.000 0.451 136 D N -0.023 120.432 120.400 0.091 0.000 2.178 136 D HA -0.221 4.416 4.640 -0.006 0.000 0.201 136 D C 1.804 178.160 176.300 0.094 0.000 0.980 136 D CA 1.585 55.632 54.000 0.078 0.000 0.842 136 D CB -0.505 40.325 40.800 0.049 0.000 0.948 136 D HN 0.644 nan 8.370 nan 0.000 0.472 137 M N -2.327 117.348 119.600 0.124 0.000 2.495 137 M HA 0.172 4.649 4.480 -0.006 0.000 0.237 137 M C 0.178 176.604 176.300 0.210 0.000 1.131 137 M CA -0.459 54.922 55.300 0.134 0.000 1.032 137 M CB 0.134 32.805 32.600 0.118 0.000 1.513 137 M HN 0.099 nan 8.290 nan 0.000 0.488 138 W N 3.595 124.909 121.300 0.023 0.000 2.316 138 W HA 0.481 5.138 4.660 -0.004 0.000 0.321 138 W C -0.782 175.750 176.519 0.020 0.000 1.203 138 W CA 0.215 57.573 57.345 0.022 0.000 1.214 138 W CB 1.278 30.738 29.460 0.000 0.000 1.169 138 W HN 0.427 nan 8.180 nan 0.000 0.561 139 S N 3.323 118.599 115.700 -0.707 0.000 2.611 139 S HA 0.086 4.552 4.470 -0.006 0.000 0.270 139 S C -0.202 174.007 174.600 -0.651 0.000 1.131 139 S CA -0.797 57.094 58.200 -0.516 0.000 0.826 139 S CB 1.288 64.349 63.200 -0.231 0.000 1.095 139 S HN 0.537 nan 8.310 nan 0.000 0.461 140 L N 1.443 122.445 121.223 -0.368 0.000 2.081 140 L HA -0.059 4.277 4.340 -0.006 0.000 0.212 140 L C 2.398 179.121 176.870 -0.245 0.000 1.080 140 L CA 2.216 56.895 54.840 -0.268 0.000 0.754 140 L CB -0.748 41.230 42.059 -0.135 0.000 0.893 140 L HN 0.798 nan 8.230 nan 0.000 0.433 141 E N -0.832 119.236 120.200 -0.220 0.000 2.047 141 E HA -0.279 4.067 4.350 -0.006 0.000 0.191 141 E C 2.129 178.624 176.600 -0.175 0.000 0.987 141 E CA 1.663 57.962 56.400 -0.169 0.000 0.799 141 E CB -0.727 28.893 29.700 -0.134 0.000 0.752 141 E HN 0.511 nan 8.360 nan 0.000 0.449 142 M N 1.680 121.140 119.600 -0.233 0.000 2.080 142 M HA -0.154 4.322 4.480 -0.006 0.000 0.260 142 M C 2.144 178.381 176.300 -0.105 0.000 1.068 142 M CA 1.754 56.969 55.300 -0.141 0.000 1.109 142 M CB -0.262 32.225 32.600 -0.188 0.000 1.342 142 M HN -0.031 nan 8.290 nan 0.000 0.405 143 K N -0.151 119.966 120.400 -0.473 0.000 2.020 143 K HA -0.247 4.069 4.320 -0.006 0.000 0.212 143 K C 2.011 178.618 176.600 0.012 0.000 1.050 143 K CA 2.062 58.194 56.287 -0.257 0.000 0.929 143 K CB -0.196 32.078 32.500 -0.376 0.000 0.714 143 K HN 0.387 nan 8.250 nan 0.000 0.443 144 K N -0.303 120.076 120.400 -0.034 0.000 2.147 144 K HA -0.109 4.207 4.320 -0.006 0.000 0.205 144 K C 2.092 178.749 176.600 0.096 0.000 1.049 144 K CA 1.022 57.328 56.287 0.032 0.000 0.936 144 K CB -0.062 32.433 32.500 -0.008 0.000 0.722 144 K HN 0.238 nan 8.250 nan 0.000 0.446 145 A N 0.510 123.371 122.820 0.068 0.000 1.873 145 A HA -0.152 4.165 4.320 -0.006 0.000 0.215 145 A C 1.807 179.496 177.584 0.176 0.000 1.186 145 A CA 1.044 53.144 52.037 0.105 0.000 0.616 145 A CB -0.816 18.152 19.000 -0.054 0.000 0.823 145 A HN 0.406 nan 8.150 nan 0.000 0.442 146 W N -0.318 121.041 121.300 0.099 0.000 2.381 146 W HA 0.011 4.669 4.660 -0.003 0.000 0.301 146 W C 2.795 179.358 176.519 0.073 0.000 1.205 146 W CA 1.420 58.813 57.345 0.079 0.000 1.285 146 W CB -0.173 29.317 29.460 0.050 0.000 1.133 146 W HN 0.384 nan 8.180 nan 0.000 0.521 147 A N 0.030 123.025 122.820 0.291 0.000 1.908 147 A HA -0.234 4.083 4.320 -0.006 0.000 0.218 147 A C 1.916 179.614 177.584 0.191 0.000 1.181 147 A CA 1.858 54.024 52.037 0.215 0.000 0.627 147 A CB -0.585 18.510 19.000 0.158 0.000 0.818 147 A HN 0.183 nan 8.150 nan 0.000 0.445 148 E N -0.268 120.028 120.200 0.161 0.000 2.046 148 E HA -0.073 4.273 4.350 -0.006 0.000 0.190 148 E C 2.455 179.020 176.600 -0.058 0.000 0.982 148 E CA 1.175 57.627 56.400 0.087 0.000 0.800 148 E CB -0.616 29.195 29.700 0.186 0.000 0.756 148 E HN 0.531 nan 8.360 nan 0.000 0.449 149 A N 0.639 123.388 122.820 -0.118 0.000 1.865 149 A HA -0.237 4.080 4.320 -0.006 0.000 0.217 149 A C 2.208 179.721 177.584 -0.119 0.000 1.191 149 A CA 1.787 53.649 52.037 -0.292 0.000 0.623 149 A CB -1.046 17.774 19.000 -0.301 0.000 0.826 149 A HN 0.402 nan 8.150 nan 0.000 0.444 150 Y N 0.634 120.890 120.300 -0.073 0.000 2.145 150 Y HA -0.176 4.370 4.550 -0.006 0.000 0.286 150 Y C 2.938 178.794 175.900 -0.075 0.000 1.145 150 Y CA 2.035 60.107 58.100 -0.048 0.000 1.148 150 Y CB -0.435 38.037 38.460 0.020 0.000 0.981 150 Y HN 0.337 nan 8.280 nan 0.000 0.507 151 S N -0.391 115.325 115.700 0.027 0.000 2.370 151 S HA -0.245 4.221 4.470 -0.006 0.000 0.226 151 S C 1.976 176.458 174.600 -0.198 0.000 1.033 151 S CA 1.667 59.821 58.200 -0.077 0.000 1.011 151 S CB -0.383 62.839 63.200 0.036 0.000 0.852 151 S HN 0.591 nan 8.310 nan 0.000 0.457 152 Q N 0.366 120.056 119.800 -0.182 0.000 2.119 152 Q HA 0.000 4.337 4.340 -0.006 0.000 0.201 152 Q C 2.215 178.065 176.000 -0.251 0.000 0.972 152 Q CA 0.953 56.635 55.803 -0.203 0.000 0.847 152 Q CB -0.797 27.812 28.738 -0.215 0.000 0.903 152 Q HN 0.569 nan 8.270 nan 0.000 0.433 153 L N 0.061 121.106 121.223 -0.298 0.000 2.046 153 L HA -0.115 4.222 4.340 -0.006 0.000 0.208 153 L C 2.111 178.737 176.870 -0.406 0.000 1.077 153 L CA 1.416 56.066 54.840 -0.317 0.000 0.747 153 L CB -0.646 41.227 42.059 -0.311 0.000 0.896 153 L HN -0.060 nan 8.230 nan 0.000 0.432 154 V N 0.024 119.597 119.914 -0.569 0.000 2.427 154 V HA -0.215 3.902 4.120 -0.006 0.000 0.248 154 V C 2.788 178.554 176.094 -0.547 0.000 1.051 154 V CA 1.379 63.236 62.300 -0.738 0.000 1.048 154 V CB -1.217 30.080 31.823 -0.877 0.000 0.666 154 V HN 0.603 nan 8.190 nan 0.000 0.456 155 A N 0.112 122.714 122.820 -0.364 0.000 1.933 155 A HA -0.099 4.218 4.320 -0.006 0.000 0.218 155 A C 2.417 179.873 177.584 -0.214 0.000 1.175 155 A CA 1.966 53.854 52.037 -0.249 0.000 0.628 155 A CB -0.676 18.218 19.000 -0.177 0.000 0.814 155 A HN 0.553 nan 8.150 nan 0.000 0.444 156 A N -0.133 122.558 122.820 -0.214 0.000 1.930 156 A HA -0.033 4.283 4.320 -0.006 0.000 0.217 156 A C 2.111 179.601 177.584 -0.158 0.000 1.175 156 A CA 1.401 53.342 52.037 -0.161 0.000 0.627 156 A CB -0.528 18.386 19.000 -0.144 0.000 0.815 156 A HN 0.498 nan 8.150 nan 0.000 0.443 157 I N -0.507 119.928 120.570 -0.226 0.000 2.202 157 I HA -0.258 3.909 4.170 -0.006 0.000 0.242 157 I C 2.385 178.414 176.117 -0.146 0.000 1.091 157 I CA 1.476 62.663 61.300 -0.189 0.000 1.368 157 I CB -0.370 37.447 38.000 -0.306 0.000 1.058 157 I HN 0.302 nan 8.210 nan 0.000 0.410 158 K N 0.660 120.923 120.400 -0.228 0.000 2.160 158 K HA -0.190 4.127 4.320 -0.006 0.000 0.206 158 K C 2.154 178.719 176.600 -0.058 0.000 1.047 158 K CA 1.288 57.496 56.287 -0.132 0.000 0.930 158 K CB -0.203 32.190 32.500 -0.177 0.000 0.720 158 K HN 0.338 nan 8.250 nan 0.000 0.450 159 R N 0.692 121.149 120.500 -0.072 0.000 2.193 159 R HA -0.081 4.256 4.340 -0.006 0.000 0.229 159 R C 1.134 177.422 176.300 -0.019 0.000 1.110 159 R CA 0.813 56.888 56.100 -0.043 0.000 0.988 159 R CB 0.066 30.334 30.300 -0.053 0.000 0.871 159 R HN 0.165 nan 8.270 nan 0.000 0.458 160 E N -0.278 119.914 120.200 -0.013 0.000 2.444 160 E HA 0.054 4.400 4.350 -0.006 0.000 0.191 160 E C 1.004 177.626 176.600 0.038 0.000 1.041 160 E CA 0.325 56.732 56.400 0.012 0.000 0.883 160 E CB 0.423 30.133 29.700 0.015 0.000 1.024 160 E HN 0.367 nan 8.360 nan 0.000 0.470 161 M N 0.318 119.944 119.600 0.043 0.000 2.333 161 M HA 0.101 4.577 4.480 -0.006 0.000 0.257 161 M C 0.403 176.736 176.300 0.054 0.000 1.078 161 M CA 0.285 55.628 55.300 0.072 0.000 1.005 161 M CB 0.577 33.244 32.600 0.111 0.000 1.444 161 M HN -0.127 nan 8.290 nan 0.000 0.496 162 K N -0.453 119.968 120.400 0.033 0.000 2.466 162 K HA 0.717 5.033 4.320 -0.006 0.000 0.260 162 K C -3.053 173.557 176.600 0.016 0.000 1.011 162 K CA -1.952 54.350 56.287 0.025 0.000 0.871 162 K CB 0.498 33.011 32.500 0.021 0.000 1.404 162 K HN -0.311 nan 8.250 nan 0.000 0.450 163 P HA 0.084 nan 4.420 nan 0.000 0.269 163 P C -0.765 176.537 177.300 0.004 0.000 1.215 163 P CA -0.177 62.928 63.100 0.009 0.000 0.780 163 P CB 0.284 31.989 31.700 0.008 0.000 0.898 164 D N 0.272 120.673 120.400 0.001 0.000 2.413 164 D HA 0.204 4.840 4.640 -0.006 0.000 0.237 164 D C 1.002 177.301 176.300 -0.003 0.000 1.171 164 D CA 0.066 54.064 54.000 -0.003 0.000 0.839 164 D CB -0.679 40.118 40.800 -0.004 0.000 0.950 164 D HN 0.353 nan 8.370 nan 0.000 0.499 165 A N 0.000 122.820 122.820 -0.001 0.000 2.254 165 A HA 0.000 4.317 4.320 -0.006 0.000 0.244 165 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 165 A CB 0.000 19.000 19.000 0.001 0.000 0.831 165 A HN 0.000 nan 8.150 nan 0.000 0.486