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 2xok_1_O DATA FIRST_RESID 1 DATA SEQUENCE MQLVLAAKYI GAGISTIGLL GAGIGIAIVF AALINGVSRN PSIKDTVFPM DATA SEQUENCE AILGFALSEA TGLFCLMVSF LLLF 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.274 176.300 -0.044 0.000 0.000 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.000 1 M CB 0.000 32.586 32.600 -0.023 0.000 0.000 2 Q N 0.129 119.900 119.800 -0.047 0.000 2.311 2 Q HA 0.135 4.475 4.340 -0.000 0.000 0.203 2 Q C 1.650 177.603 176.000 -0.078 0.000 0.954 2 Q CA 0.959 56.722 55.803 -0.066 0.000 0.885 2 Q CB 0.591 29.296 28.738 -0.055 0.000 0.963 2 Q HN 0.576 nan 8.270 nan 0.000 0.471 3 L N -0.943 120.246 121.223 -0.058 0.000 2.202 3 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 3 L C 2.032 178.870 176.870 -0.053 0.000 1.083 3 L CA 0.266 55.074 54.840 -0.053 0.000 0.790 3 L CB 0.110 42.149 42.059 -0.034 0.000 0.942 3 L HN 0.100 nan 8.230 nan 0.000 0.452 4 V N 0.159 120.047 119.914 -0.044 0.000 2.427 4 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 4 V C 2.305 178.373 176.094 -0.042 0.000 1.051 4 V CA 1.463 63.745 62.300 -0.030 0.000 1.048 4 V CB -0.231 31.582 31.823 -0.017 0.000 0.666 4 V HN 0.339 nan 8.190 nan 0.000 0.456 5 L N -0.312 120.856 121.223 -0.092 0.000 2.109 5 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 5 L C 2.630 179.295 176.870 -0.340 0.000 1.086 5 L CA 1.374 56.103 54.840 -0.184 0.000 0.760 5 L CB -0.539 41.384 42.059 -0.227 0.000 0.910 5 L HN 0.338 nan 8.230 nan 0.000 0.437 6 A N -0.280 122.388 122.820 -0.254 0.000 1.855 6 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 6 A C 2.388 179.922 177.584 -0.084 0.000 1.191 6 A CA 1.562 53.463 52.037 -0.226 0.000 0.613 6 A CB -0.789 18.129 19.000 -0.138 0.000 0.829 6 A HN 0.384 nan 8.150 nan 0.000 0.442 7 A N -0.835 121.962 122.820 -0.039 0.000 2.121 7 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 7 A C 2.020 179.635 177.584 0.052 0.000 1.154 7 A CA 1.645 53.687 52.037 0.009 0.000 0.679 7 A CB -0.367 18.634 19.000 0.001 0.000 0.795 7 A HN 0.530 nan 8.150 nan 0.000 0.458 8 K N -1.458 118.989 120.400 0.078 0.000 2.217 8 K HA -0.058 4.261 4.320 -0.000 0.000 0.202 8 K C 1.413 178.178 176.600 0.275 0.000 1.051 8 K CA 1.163 57.544 56.287 0.158 0.000 0.952 8 K CB -0.183 32.428 32.500 0.185 0.000 0.736 8 K HN 0.731 nan 8.250 nan 0.000 0.453 9 Y N -0.297 119.989 120.300 -0.024 0.000 2.314 9 Y HA -0.042 4.508 4.550 -0.000 0.000 0.294 9 Y C 2.095 177.979 175.900 -0.027 0.000 1.119 9 Y CA 0.126 58.207 58.100 -0.032 0.000 1.179 9 Y CB 0.197 38.639 38.460 -0.029 0.000 1.025 9 Y HN -0.041 nan 8.280 nan 0.000 0.541 10 I N -0.246 120.413 120.570 0.148 0.000 2.252 10 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 10 I C 2.633 178.778 176.117 0.048 0.000 1.102 10 I CA 1.372 62.715 61.300 0.072 0.000 1.385 10 I CB -0.635 37.394 38.000 0.048 0.000 1.064 10 I HN 0.247 nan 8.210 nan 0.000 0.414 11 G N 0.399 109.231 108.800 0.053 0.000 2.442 11 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 11 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 11 G C 1.783 176.696 174.900 0.022 0.000 1.141 11 G CA 0.858 45.980 45.100 0.036 0.000 0.763 11 G HN 0.503 nan 8.290 nan 0.000 0.554 12 A N 0.533 123.359 122.820 0.010 0.000 1.968 12 A HA 0.288 4.608 4.320 -0.000 0.000 0.217 12 A C 2.626 180.188 177.584 -0.036 0.000 1.169 12 A CA 1.781 53.796 52.037 -0.036 0.000 0.638 12 A CB -0.656 18.276 19.000 -0.113 0.000 0.812 12 A HN 0.463 nan 8.150 nan 0.000 0.446 13 G N -0.179 108.608 108.800 -0.020 0.000 2.403 13 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.216 13 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.216 13 G C 1.358 176.259 174.900 0.002 0.000 1.154 13 G CA 0.896 45.988 45.100 -0.014 0.000 0.784 13 G HN 0.358 nan 8.290 nan 0.000 0.538 14 I N 1.548 122.124 120.570 0.010 0.000 2.493 14 I HA -0.073 4.097 4.170 -0.000 0.000 0.254 14 I C 2.573 178.700 176.117 0.017 0.000 1.160 14 I CA 0.913 62.221 61.300 0.014 0.000 1.445 14 I CB -0.711 37.298 38.000 0.016 0.000 1.086 14 I HN 0.088 nan 8.210 nan 0.000 0.433 15 S N 0.643 116.354 115.700 0.018 0.000 2.447 15 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 15 S C 1.862 176.483 174.600 0.035 0.000 1.006 15 S CA 1.387 59.604 58.200 0.029 0.000 0.957 15 S CB -0.211 63.010 63.200 0.037 0.000 0.773 15 S HN 0.535 nan 8.310 nan 0.000 0.507 16 T N 1.382 115.952 114.554 0.026 0.000 3.055 16 T HA 0.144 4.494 4.350 -0.000 0.000 0.265 16 T C 1.482 176.199 174.700 0.028 0.000 1.111 16 T CA 0.418 62.535 62.100 0.030 0.000 1.118 16 T CB -0.269 68.610 68.868 0.017 0.000 0.909 16 T HN 0.273 nan 8.240 nan 0.000 0.501 17 I N 2.069 122.653 120.570 0.024 0.000 2.614 17 I HA 0.044 4.213 4.170 -0.000 0.000 0.258 17 I C 2.637 178.770 176.117 0.026 0.000 1.189 17 I CA 0.738 62.051 61.300 0.022 0.000 1.462 17 I CB -0.601 37.410 38.000 0.018 0.000 1.092 17 I HN 0.310 nan 8.210 nan 0.000 0.442 18 G N 0.345 109.163 108.800 0.030 0.000 2.471 18 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.219 18 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.219 18 G C 1.598 176.519 174.900 0.036 0.000 1.125 18 G CA 0.306 45.426 45.100 0.034 0.000 0.775 18 G HN 0.355 nan 8.290 nan 0.000 0.548 19 L N -0.121 121.123 121.223 0.036 0.000 2.395 19 L HA 0.168 4.508 4.340 -0.000 0.000 0.218 19 L C 2.554 179.443 176.870 0.032 0.000 1.130 19 L CA -0.053 54.808 54.840 0.035 0.000 0.826 19 L CB -0.249 41.834 42.059 0.038 0.000 0.941 19 L HN 0.198 nan 8.230 nan 0.000 0.451 20 L N 0.153 121.394 121.223 0.028 0.000 2.043 20 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 20 L C 2.375 179.263 176.870 0.029 0.000 1.075 20 L CA 1.772 56.627 54.840 0.026 0.000 0.752 20 L CB -0.442 41.630 42.059 0.023 0.000 0.891 20 L HN 0.274 nan 8.230 nan 0.000 0.432 21 G N -1.415 107.403 108.800 0.029 0.000 2.394 21 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 21 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 21 G C 1.568 176.489 174.900 0.035 0.000 1.165 21 G CA 0.572 45.690 45.100 0.031 0.000 0.784 21 G HN 0.545 nan 8.290 nan 0.000 0.535 22 A N 0.704 123.544 122.820 0.034 0.000 1.968 22 A HA 0.275 4.595 4.320 -0.000 0.000 0.217 22 A C 2.600 180.213 177.584 0.049 0.000 1.169 22 A CA 1.790 53.848 52.037 0.035 0.000 0.638 22 A CB -0.748 18.265 19.000 0.021 0.000 0.812 22 A HN 0.450 nan 8.150 nan 0.000 0.446 23 G N 0.220 109.046 108.800 0.044 0.000 2.414 23 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 23 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 23 G C 1.513 176.442 174.900 0.049 0.000 1.188 23 G CA 1.117 46.243 45.100 0.044 0.000 0.783 23 G HN 0.441 nan 8.290 nan 0.000 0.537 24 I N 1.320 121.918 120.570 0.045 0.000 2.315 24 I HA -0.063 4.107 4.170 -0.000 0.000 0.248 24 I C 3.076 179.232 176.117 0.066 0.000 1.117 24 I CA 0.853 62.182 61.300 0.049 0.000 1.404 24 I CB -0.400 37.623 38.000 0.039 0.000 1.071 24 I HN 0.252 nan 8.210 nan 0.000 0.419 25 G N 1.681 110.521 108.800 0.067 0.000 2.476 25 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 25 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 25 G C 1.544 176.521 174.900 0.128 0.000 1.164 25 G CA 0.746 45.894 45.100 0.080 0.000 0.768 25 G HN 0.194 nan 8.290 nan 0.000 0.560 26 I N 2.012 122.677 120.570 0.158 0.000 2.179 26 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 26 I C 3.317 179.595 176.117 0.269 0.000 1.088 26 I CA 1.148 62.608 61.300 0.267 0.000 1.357 26 I CB -1.596 36.555 38.000 0.251 0.000 1.051 26 I HN 0.270 nan 8.210 nan 0.000 0.409 27 A N 1.349 124.262 122.820 0.155 0.000 1.892 27 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 27 A C 2.432 180.113 177.584 0.162 0.000 1.188 27 A CA 1.863 53.980 52.037 0.132 0.000 0.631 27 A CB -0.986 18.058 19.000 0.073 0.000 0.822 27 A HN 0.396 nan 8.150 nan 0.000 0.447 28 I N -0.461 120.187 120.570 0.130 0.000 2.151 28 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 28 I C 2.368 178.557 176.117 0.119 0.000 1.080 28 I CA 1.514 62.878 61.300 0.105 0.000 1.339 28 I CB -0.310 37.737 38.000 0.078 0.000 1.039 28 I HN 0.196 nan 8.210 nan 0.000 0.409 29 V N 0.090 120.095 119.914 0.152 0.000 2.358 29 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 29 V C 2.187 178.326 176.094 0.075 0.000 1.047 29 V CA 1.874 64.237 62.300 0.106 0.000 1.035 29 V CB -0.688 31.204 31.823 0.116 0.000 0.658 29 V HN 0.237 nan 8.190 nan 0.000 0.452 30 F N 0.640 120.631 119.950 0.068 0.000 2.259 30 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 30 F C 2.397 178.223 175.800 0.044 0.000 1.088 30 F CA 1.171 59.207 58.000 0.059 0.000 1.358 30 F CB -0.674 38.352 39.000 0.043 0.000 1.040 30 F HN 0.066 nan 8.300 nan 0.000 0.505 31 A N -0.052 122.892 122.820 0.206 0.000 1.877 31 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 31 A C 2.367 179.995 177.584 0.074 0.000 1.186 31 A CA 1.796 53.905 52.037 0.120 0.000 0.620 31 A CB -1.300 17.756 19.000 0.093 0.000 0.822 31 A HN 0.289 nan 8.150 nan 0.000 0.443 32 A N -0.576 122.279 122.820 0.058 0.000 2.066 32 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 32 A C 2.068 179.659 177.584 0.011 0.000 1.157 32 A CA 1.309 53.364 52.037 0.030 0.000 0.670 32 A CB -0.417 18.598 19.000 0.025 0.000 0.804 32 A HN 0.570 nan 8.150 nan 0.000 0.453 33 L N 0.792 122.015 121.223 -0.001 0.000 2.072 33 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 33 L C 2.292 179.154 176.870 -0.013 0.000 1.079 33 L CA 2.500 57.320 54.840 -0.033 0.000 0.752 33 L CB -0.698 41.286 42.059 -0.126 0.000 0.906 33 L HN 0.631 nan 8.230 nan 0.000 0.436 34 I N -2.547 118.036 120.570 0.021 0.000 2.439 34 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 34 I C 2.033 178.155 176.117 0.008 0.000 1.139 34 I CA 1.004 62.315 61.300 0.018 0.000 1.438 34 I CB -0.711 37.317 38.000 0.048 0.000 1.085 34 I HN 0.195 nan 8.210 nan 0.000 0.427 35 N N 2.145 120.854 118.700 0.015 0.000 2.188 35 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 35 N C 2.007 177.518 175.510 0.001 0.000 1.018 35 N CA 1.722 54.778 53.050 0.010 0.000 0.858 35 N CB -0.464 38.032 38.487 0.015 0.000 0.989 35 N HN 0.577 nan 8.380 nan 0.000 0.426 36 G N 0.072 108.871 108.800 -0.002 0.000 2.443 36 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.219 36 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.219 36 G C 1.456 176.347 174.900 -0.016 0.000 1.131 36 G CA 0.459 45.554 45.100 -0.007 0.000 0.775 36 G HN 0.214 nan 8.290 nan 0.000 0.547 37 V N 0.985 120.885 119.914 -0.024 0.000 3.406 37 V HA -0.004 4.116 4.120 -0.000 0.000 0.263 37 V C 2.434 178.511 176.094 -0.029 0.000 1.172 37 V CA 1.326 63.604 62.300 -0.037 0.000 1.140 37 V CB 0.390 32.175 31.823 -0.063 0.000 0.784 37 V HN 0.287 nan 8.190 nan 0.000 0.467 38 S N 0.401 116.090 115.700 -0.018 0.000 2.561 38 S HA 0.005 4.475 4.470 -0.000 0.000 0.225 38 S C 1.892 176.485 174.600 -0.012 0.000 0.977 38 S CA 0.681 58.873 58.200 -0.013 0.000 0.926 38 S CB -0.107 63.089 63.200 -0.006 0.000 0.769 38 S HN 0.633 nan 8.310 nan 0.000 0.533 39 R N 0.604 121.097 120.500 -0.012 0.000 2.195 39 R HA 0.267 4.607 4.340 -0.000 0.000 0.197 39 R C 0.078 176.370 176.300 -0.013 0.000 0.990 39 R CA -0.136 55.958 56.100 -0.010 0.000 1.048 39 R CB 0.003 30.298 30.300 -0.007 0.000 0.997 39 R HN 0.132 nan 8.270 nan 0.000 0.502 40 N N -0.527 118.162 118.700 -0.018 0.000 6.799 40 N HA -0.133 4.607 4.740 -0.000 0.000 0.418 40 N C -2.229 173.271 175.510 -0.017 0.000 0.942 40 N CA 1.136 54.173 53.050 -0.022 0.000 1.476 40 N CB -0.667 37.806 38.487 -0.023 0.000 0.802 40 N HN 0.089 nan 8.380 nan 0.000 0.350 41 P HA 0.150 nan 4.420 nan 0.000 0.264 41 P C -0.012 177.272 177.300 -0.027 0.000 1.259 41 P CA 0.530 63.617 63.100 -0.022 0.000 0.841 41 P CB -0.028 31.662 31.700 -0.017 0.000 1.232 42 S N -0.096 115.591 115.700 -0.021 0.000 3.122 42 S HA 0.103 4.573 4.470 -0.000 0.000 0.249 42 S C 1.169 175.755 174.600 -0.023 0.000 1.334 42 S CA -0.644 57.547 58.200 -0.016 0.000 1.251 42 S CB -1.257 61.940 63.200 -0.005 0.000 1.034 42 S HN -0.085 nan 8.310 nan 0.000 0.478 43 I N 1.618 122.156 120.570 -0.054 0.000 2.070 43 I HA 0.136 4.305 4.170 -0.000 0.000 0.224 43 I C 0.870 176.933 176.117 -0.090 0.000 1.049 43 I CA 1.193 62.431 61.300 -0.104 0.000 1.334 43 I CB -0.468 37.428 38.000 -0.172 0.000 1.095 43 I HN 0.402 nan 8.210 nan 0.000 0.391 44 K N 2.009 122.337 120.400 -0.120 0.000 2.412 44 K HA 0.170 4.490 4.320 -0.000 0.000 0.284 44 K C -0.809 175.813 176.600 0.037 0.000 1.046 44 K CA 0.469 56.743 56.287 -0.022 0.000 0.999 44 K CB -0.398 32.075 32.500 -0.045 0.000 0.941 44 K HN 0.549 nan 8.250 nan 0.000 0.474 45 D N 3.120 123.575 120.400 0.093 0.000 10.596 45 D HA -0.154 4.486 4.640 -0.000 0.000 0.311 45 D C -0.136 176.195 176.300 0.051 0.000 3.078 45 D CA 1.401 55.438 54.000 0.061 0.000 2.776 45 D CB -0.628 40.192 40.800 0.033 0.000 1.186 45 D HN 0.804 nan 8.370 nan 0.000 0.919 46 T N 0.449 115.029 114.554 0.044 0.000 13.398 46 T HA -0.324 4.026 4.350 -0.000 0.000 0.418 46 T C 1.286 176.011 174.700 0.043 0.000 1.446 46 T CA 1.750 63.869 62.100 0.032 0.000 2.363 46 T CB -1.407 67.472 68.868 0.019 0.000 2.794 46 T HN 0.579 nan 8.240 nan 0.000 0.571 47 V N 0.447 120.395 119.914 0.057 0.000 2.599 47 V HA 0.178 4.298 4.120 -0.000 0.000 0.245 47 V C 1.825 178.004 176.094 0.142 0.000 1.046 47 V CA 2.067 64.407 62.300 0.067 0.000 1.065 47 V CB -0.363 31.482 31.823 0.036 0.000 0.703 47 V HN 0.519 nan 8.190 nan 0.000 0.464 48 F N 1.567 121.486 119.950 -0.053 0.000 2.259 48 F HA 0.068 4.595 4.527 -0.000 0.000 0.298 48 F C -0.317 175.456 175.800 -0.045 0.000 1.088 48 F CA 0.443 58.405 58.000 -0.062 0.000 1.358 48 F CB -1.685 37.286 39.000 -0.048 0.000 1.040 48 F HN 0.286 nan 8.300 nan 0.000 0.505 49 P HA -0.174 nan 4.420 nan 0.000 0.220 49 P C 1.456 178.731 177.300 -0.042 0.000 1.144 49 P CA 1.864 64.950 63.100 -0.022 0.000 0.800 49 P CB -0.128 31.579 31.700 0.012 0.000 0.772 50 M N -3.036 116.548 119.600 -0.026 0.000 2.538 50 M HA 0.228 4.708 4.480 -0.000 0.000 0.259 50 M C 1.983 178.251 176.300 -0.053 0.000 1.217 50 M CA 0.446 55.729 55.300 -0.029 0.000 1.131 50 M CB -0.206 32.389 32.600 -0.009 0.000 1.382 50 M HN -0.202 nan 8.290 nan 0.000 0.520 51 A N 1.326 124.104 122.820 -0.070 0.000 2.024 51 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 51 A C 1.874 179.317 177.584 -0.234 0.000 1.164 51 A CA 1.602 53.554 52.037 -0.141 0.000 0.643 51 A CB -0.703 18.278 19.000 -0.032 0.000 0.806 51 A HN 0.582 nan 8.150 nan 0.000 0.451 52 I N -2.628 117.818 120.570 -0.207 0.000 4.323 52 I HA 0.198 4.368 4.170 -0.000 0.000 0.328 52 I C 1.904 178.070 176.117 0.082 0.000 1.310 52 I CA 0.004 61.270 61.300 -0.056 0.000 1.186 52 I CB -0.008 37.855 38.000 -0.228 0.000 1.130 52 I HN 0.183 nan 8.210 nan 0.000 0.411 53 L N 1.680 122.894 121.223 -0.016 0.000 2.131 53 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 53 L C 2.354 179.224 176.870 0.001 0.000 1.092 53 L CA 1.851 56.685 54.840 -0.009 0.000 0.759 53 L CB -0.298 41.745 42.059 -0.027 0.000 0.903 53 L HN 0.357 nan 8.230 nan 0.000 0.435 54 G N -0.888 107.921 108.800 0.015 0.000 2.421 54 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 54 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 54 G C 1.379 176.326 174.900 0.077 0.000 1.143 54 G CA 0.614 45.731 45.100 0.029 0.000 0.784 54 G HN 0.490 nan 8.290 nan 0.000 0.541 55 F N 2.502 122.455 119.950 0.006 0.000 2.146 55 F HA 0.156 4.683 4.527 -0.000 0.000 0.298 55 F C 2.626 178.448 175.800 0.037 0.000 1.096 55 F CA 1.249 59.298 58.000 0.081 0.000 1.275 55 F CB -0.342 38.771 39.000 0.189 0.000 1.008 55 F HN 0.204 nan 8.300 nan 0.000 0.480 56 A N 1.242 123.848 122.820 -0.356 0.000 1.877 56 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 56 A C 2.262 179.656 177.584 -0.315 0.000 1.186 56 A CA 1.905 53.672 52.037 -0.451 0.000 0.620 56 A CB -1.325 17.577 19.000 -0.164 0.000 0.822 56 A HN 0.517 nan 8.150 nan 0.000 0.443 57 L N -0.736 120.387 121.223 -0.167 0.000 2.376 57 L HA -0.044 4.296 4.340 -0.000 0.000 0.219 57 L C 2.520 179.334 176.870 -0.092 0.000 1.133 57 L CA 1.142 55.921 54.840 -0.103 0.000 0.816 57 L CB -0.133 41.898 42.059 -0.048 0.000 0.933 57 L HN 0.451 nan 8.230 nan 0.000 0.449 58 S N -1.120 114.507 115.700 -0.122 0.000 2.497 58 S HA -0.017 4.452 4.470 -0.000 0.000 0.218 58 S C 1.691 176.219 174.600 -0.119 0.000 1.023 58 S CA 0.057 58.213 58.200 -0.072 0.000 0.913 58 S CB 0.194 63.395 63.200 0.001 0.000 0.800 58 S HN 0.331 nan 8.310 nan 0.000 0.505 59 E N 0.437 120.470 120.200 -0.279 0.000 2.474 59 E HA 0.210 4.560 4.350 -0.000 0.000 0.194 59 E C 1.547 178.008 176.600 -0.232 0.000 1.041 59 E CA 0.331 56.561 56.400 -0.282 0.000 0.874 59 E CB 0.175 29.564 29.700 -0.518 0.000 0.914 59 E HN 0.545 nan 8.360 nan 0.000 0.498 60 A N 0.157 122.848 122.820 -0.215 0.000 2.119 60 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 60 A C 2.154 179.702 177.584 -0.060 0.000 1.153 60 A CA 1.084 53.005 52.037 -0.193 0.000 0.692 60 A CB -0.290 18.616 19.000 -0.156 0.000 0.799 60 A HN 0.135 nan 8.150 nan 0.000 0.458 61 T N -0.286 114.261 114.554 -0.012 0.000 2.701 61 T HA -0.026 4.324 4.350 -0.000 0.000 0.263 61 T C 2.030 176.760 174.700 0.050 0.000 1.040 61 T CA 1.460 63.594 62.100 0.057 0.000 1.147 61 T CB -0.534 68.353 68.868 0.033 0.000 0.865 61 T HN 0.541 nan 8.240 nan 0.000 0.426 62 G N 1.067 109.864 108.800 -0.005 0.000 2.422 62 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.218 62 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.218 62 G C 1.484 176.376 174.900 -0.013 0.000 1.146 62 G CA 0.414 45.513 45.100 -0.001 0.000 0.769 62 G HN 0.428 nan 8.290 nan 0.000 0.547 63 L N -1.001 120.171 121.223 -0.085 0.000 2.179 63 L HA 0.203 4.542 4.340 -0.000 0.000 0.208 63 L C 2.450 179.272 176.870 -0.081 0.000 1.096 63 L CA 0.427 55.181 54.840 -0.142 0.000 0.779 63 L CB -0.236 41.665 42.059 -0.263 0.000 0.922 63 L HN 0.175 nan 8.230 nan 0.000 0.443 64 F N -1.865 118.066 119.950 -0.032 0.000 2.661 64 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 64 F C 2.335 178.135 175.800 0.000 0.000 1.137 64 F CA -0.040 57.949 58.000 -0.017 0.000 1.454 64 F CB 0.150 39.139 39.000 -0.020 0.000 1.103 64 F HN 0.197 nan 8.300 nan 0.000 0.577 65 C N -0.690 118.718 119.300 0.180 0.000 2.535 65 C HA 0.116 4.576 4.460 -0.000 0.000 0.310 65 C C 2.446 177.508 174.990 0.120 0.000 1.344 65 C CA -0.007 59.085 59.018 0.123 0.000 1.831 65 C CB -0.832 26.962 27.740 0.089 0.000 2.284 65 C HN 0.435 nan 8.230 nan 0.000 0.523 66 L N 0.571 121.862 121.223 0.112 0.000 2.291 66 L HA 0.086 4.426 4.340 -0.000 0.000 0.214 66 L C 2.193 179.189 176.870 0.210 0.000 1.120 66 L CA 1.552 56.490 54.840 0.163 0.000 0.799 66 L CB -0.549 41.556 42.059 0.078 0.000 0.925 66 L HN 0.334 nan 8.230 nan 0.000 0.446 67 M N -2.059 117.623 119.600 0.136 0.000 2.132 67 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 67 M C 1.889 178.290 176.300 0.167 0.000 1.065 67 M CA 1.425 56.810 55.300 0.141 0.000 1.122 67 M CB 0.034 32.727 32.600 0.155 0.000 1.365 67 M HN 0.103 nan 8.290 nan 0.000 0.411 68 V N -0.254 119.746 119.914 0.143 0.000 2.548 68 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 68 V C 2.419 178.572 176.094 0.098 0.000 1.055 68 V CA 1.846 64.208 62.300 0.103 0.000 1.065 68 V CB -0.955 30.912 31.823 0.073 0.000 0.681 68 V HN 0.685 nan 8.190 nan 0.000 0.462 69 S N -0.250 115.523 115.700 0.123 0.000 2.371 69 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 69 S C 1.889 176.503 174.600 0.024 0.000 1.029 69 S CA 1.100 59.338 58.200 0.064 0.000 0.978 69 S CB -0.678 62.557 63.200 0.059 0.000 0.833 69 S HN 0.424 nan 8.310 nan 0.000 0.466 70 F N 1.038 120.987 119.950 -0.002 0.000 2.407 70 F HA 0.281 4.808 4.527 -0.000 0.000 0.299 70 F C 1.955 177.755 175.800 0.000 0.000 1.097 70 F CA 0.213 58.208 58.000 -0.008 0.000 1.422 70 F CB -0.328 38.669 39.000 -0.004 0.000 1.067 70 F HN 0.206 nan 8.300 nan 0.000 0.539 71 L N -0.511 120.813 121.223 0.170 0.000 2.093 71 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 71 L C 1.675 178.580 176.870 0.060 0.000 1.085 71 L CA 1.470 56.372 54.840 0.103 0.000 0.755 71 L CB -0.475 41.637 42.059 0.088 0.000 0.904 71 L HN 0.046 nan 8.230 nan 0.000 0.435 72 L N -0.893 120.353 121.223 0.038 0.000 2.660 72 L HA 0.056 4.396 4.340 -0.000 0.000 0.238 72 L C 0.203 177.063 176.870 -0.017 0.000 1.161 72 L CA -0.011 54.842 54.840 0.022 0.000 0.937 72 L CB -0.308 41.764 42.059 0.023 0.000 1.122 72 L HN 0.212 nan 8.230 nan 0.000 0.435 73 L N -2.032 119.164 121.223 -0.045 0.000 2.833 73 L HA 0.830 5.170 4.340 -0.000 0.000 0.241 73 L C -0.364 176.489 176.870 -0.027 0.000 1.584 73 L CA -0.842 53.937 54.840 -0.103 0.000 1.637 73 L CB 0.812 42.710 42.059 -0.268 0.000 1.875 73 L HN -0.159 nan 8.230 nan 0.000 0.540 74 F N 0.000 119.931 119.950 -0.031 0.000 0.000 74 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 74 F CA 0.000 nan 58.000 nan 0.000 0.000 74 F CB 0.000 nan 39.000 nan 0.000 0.000 74 F HN 0.000 nan 8.300 nan 0.000 0.000