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 3p2q_1_B DATA FIRST_RESID 6 DATA SEQUENCE RVGERFTHDF VVPPHKTVRH LYPESPEFAE FPEVFATGFM VGLMEWACVR DATA SEQUENCE AMAPYLEPGE GSLGTAICVT HTAATPPGLT VTVTAELRSV EGRRLSWRVS DATA SEQUENCE AHDGVDEIGS GTHERAVIHL EKFNAKVRQK TPA 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.277 176.300 -0.038 0.000 0.893 6 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 6 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 7 V N 1.687 121.555 119.914 -0.076 0.000 2.788 7 V HA 0.266 4.381 4.120 -0.008 0.000 0.307 7 V C 1.657 177.718 176.094 -0.055 0.000 1.069 7 V CA 2.172 64.419 62.300 -0.088 0.000 1.173 7 V CB 0.822 32.590 31.823 -0.093 0.000 0.925 7 V HN 1.121 nan 8.190 nan 0.000 0.492 8 G N 3.478 112.252 108.800 -0.044 0.000 2.253 8 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.251 8 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.251 8 G C 0.274 175.152 174.900 -0.038 0.000 0.998 8 G CA 0.382 45.463 45.100 -0.030 0.000 0.621 8 G HN 0.951 nan 8.290 nan 0.000 0.524 9 E N 1.217 121.385 120.200 -0.055 0.000 2.324 9 E HA 0.438 4.783 4.350 -0.008 0.000 0.271 9 E C 0.560 177.060 176.600 -0.167 0.000 1.028 9 E CA -0.499 55.797 56.400 -0.172 0.000 0.890 9 E CB 0.256 29.786 29.700 -0.284 0.000 1.004 9 E HN 0.353 nan 8.360 nan 0.000 0.431 10 R N 4.665 125.043 120.500 -0.203 0.000 2.210 10 R HA 0.200 4.536 4.340 -0.008 0.000 0.338 10 R C -0.911 175.264 176.300 -0.208 0.000 1.062 10 R CA -0.336 55.711 56.100 -0.088 0.000 0.902 10 R CB 0.374 30.639 30.300 -0.059 0.000 1.050 10 R HN 0.478 nan 8.270 nan 0.000 0.461 11 F N 1.214 121.214 119.950 0.084 0.000 2.420 11 F HA 0.228 4.751 4.527 -0.007 0.000 0.342 11 F C 0.979 176.799 175.800 0.032 0.000 1.113 11 F CA -0.562 57.472 58.000 0.056 0.000 1.059 11 F CB 1.792 40.829 39.000 0.063 0.000 1.128 11 F HN 0.344 nan 8.300 nan 0.000 0.475 12 T N -0.617 114.039 114.554 0.170 0.000 2.859 12 T HA 0.483 4.829 4.350 -0.008 0.000 0.281 12 T C -1.263 173.506 174.700 0.115 0.000 1.005 12 T CA -0.691 61.471 62.100 0.103 0.000 1.025 12 T CB 1.527 70.418 68.868 0.038 0.000 0.977 12 T HN 0.663 nan 8.240 nan 0.000 0.458 13 H N 0.807 119.845 119.070 -0.053 0.000 2.924 13 H HA 0.429 4.980 4.556 -0.008 0.000 0.333 13 H C -1.481 173.776 175.328 -0.118 0.000 0.979 13 H CA -0.659 55.304 56.048 -0.142 0.000 1.326 13 H CB 0.982 30.602 29.762 -0.237 0.000 1.600 13 H HN 0.614 nan 8.280 nan 0.000 0.520 14 D N 4.322 124.412 120.400 -0.516 0.000 2.163 14 D HA 0.268 4.904 4.640 -0.008 0.000 0.248 14 D C -0.921 175.118 176.300 -0.435 0.000 1.035 14 D CA -0.150 53.631 54.000 -0.365 0.000 0.872 14 D CB 1.859 42.534 40.800 -0.208 0.000 1.183 14 D HN 0.349 nan 8.370 nan 0.000 0.445 15 F N 1.536 121.236 119.950 -0.417 0.000 2.689 15 F HA 0.208 4.731 4.527 -0.007 0.000 0.332 15 F C -1.316 174.334 175.800 -0.250 0.000 1.209 15 F CA -0.769 57.032 58.000 -0.331 0.000 1.028 15 F CB 1.117 39.952 39.000 -0.276 0.000 1.291 15 F HN 0.028 nan 8.300 nan 0.000 0.500 16 V N 6.553 126.030 119.914 -0.728 0.000 2.470 16 V HA 0.164 4.280 4.120 -0.008 0.000 0.276 16 V C 0.048 175.553 176.094 -0.982 0.000 1.040 16 V CA -0.526 61.385 62.300 -0.649 0.000 1.008 16 V CB 0.891 32.455 31.823 -0.431 0.000 0.990 16 V HN 0.531 nan 8.190 nan 0.000 0.477 17 V N 9.643 129.159 119.914 -0.665 0.000 2.446 17 V HA 0.178 4.294 4.120 -0.008 0.000 0.276 17 V C -1.498 174.337 176.094 -0.431 0.000 1.030 17 V CA -0.850 61.110 62.300 -0.567 0.000 1.033 17 V CB 0.744 32.302 31.823 -0.441 0.000 0.993 17 V HN 0.781 nan 8.190 nan 0.000 0.477 18 P HA 0.382 nan 4.420 nan 0.000 0.283 18 P C -2.429 174.657 177.300 -0.356 0.000 1.278 18 P CA -2.180 60.670 63.100 -0.416 0.000 0.834 18 P CB 1.099 32.430 31.700 -0.615 0.000 1.150 19 P HA -0.148 nan 4.420 nan 0.000 0.219 19 P C 1.147 178.271 177.300 -0.293 0.000 1.146 19 P CA 1.586 64.603 63.100 -0.137 0.000 0.808 19 P CB -0.576 31.105 31.700 -0.032 0.000 0.779 20 H N -1.932 116.894 119.070 -0.407 0.000 2.566 20 H HA 0.246 4.797 4.556 -0.008 0.000 0.280 20 H C 0.394 175.433 175.328 -0.482 0.000 1.042 20 H CA 0.275 55.854 56.048 -0.781 0.000 1.168 20 H CB -0.159 29.313 29.762 -0.483 0.000 1.340 20 H HN 0.029 nan 8.280 nan 0.000 0.597 21 K N 1.800 121.947 120.400 -0.421 0.000 2.455 21 K HA 0.102 4.417 4.320 -0.008 0.000 0.206 21 K C 0.629 177.312 176.600 0.139 0.000 1.027 21 K CA 0.064 56.084 56.287 -0.444 0.000 1.113 21 K CB 0.970 33.312 32.500 -0.264 0.000 0.850 21 K HN 0.454 nan 8.250 nan 0.000 0.503 22 T N -2.974 111.729 114.554 0.249 0.000 2.847 22 T HA 0.203 4.549 4.350 -0.008 0.000 0.279 22 T C 1.763 176.698 174.700 0.392 0.000 0.984 22 T CA -0.689 61.618 62.100 0.346 0.000 0.988 22 T CB 1.370 70.422 68.868 0.306 0.000 1.040 22 T HN -0.192 nan 8.240 nan 0.000 0.528 23 V N 2.204 122.248 119.914 0.217 0.000 2.278 23 V HA -0.298 3.818 4.120 -0.008 0.000 0.251 23 V C 2.965 179.123 176.094 0.106 0.000 1.062 23 V CA 2.722 65.024 62.300 0.004 0.000 1.038 23 V CB -1.266 30.412 31.823 -0.243 0.000 0.646 23 V HN 1.020 nan 8.190 nan 0.000 0.447 24 R N -0.394 120.205 120.500 0.164 0.000 2.193 24 R HA -0.150 4.185 4.340 -0.008 0.000 0.229 24 R C 2.005 178.353 176.300 0.081 0.000 1.110 24 R CA 1.891 58.071 56.100 0.133 0.000 0.988 24 R CB -0.737 29.589 30.300 0.043 0.000 0.871 24 R HN 0.608 nan 8.270 nan 0.000 0.458 25 H N -0.246 118.982 119.070 0.263 0.000 2.535 25 H HA 0.031 4.582 4.556 -0.008 0.000 0.273 25 H C 1.682 177.212 175.328 0.337 0.000 0.983 25 H CA 0.855 57.077 56.048 0.290 0.000 1.238 25 H CB 0.288 30.224 29.762 0.290 0.000 1.412 25 H HN 0.181 nan 8.280 nan 0.000 0.562 26 L N 0.081 121.540 121.223 0.394 0.000 2.027 26 L HA -0.104 4.232 4.340 -0.008 0.000 0.206 26 L C -0.006 176.808 176.870 -0.094 0.000 1.074 26 L CA 1.663 56.525 54.840 0.037 0.000 0.745 26 L CB -0.107 41.885 42.059 -0.112 0.000 0.898 26 L HN 0.025 nan 8.230 nan 0.000 0.433 27 Y N -0.887 119.516 120.300 0.171 0.000 2.646 27 Y HA 0.335 4.877 4.550 -0.013 0.000 0.334 27 Y C -1.831 174.072 175.900 0.005 0.000 1.004 27 Y CA -1.946 56.164 58.100 0.017 0.000 1.301 27 Y CB 0.862 39.200 38.460 -0.203 0.000 1.093 27 Y HN 0.068 nan 8.280 nan 0.000 0.530 28 P HA -0.067 nan 4.420 nan 0.000 0.229 28 P C 0.738 178.060 177.300 0.036 0.000 1.160 28 P CA 1.039 64.165 63.100 0.044 0.000 0.777 28 P CB 0.499 32.212 31.700 0.021 0.000 0.814 29 E N -0.685 119.547 120.200 0.054 0.000 2.204 29 E HA -0.059 4.286 4.350 -0.008 0.000 0.194 29 E C 0.857 177.439 176.600 -0.030 0.000 0.989 29 E CA 0.661 57.078 56.400 0.029 0.000 0.824 29 E CB -0.592 29.152 29.700 0.073 0.000 0.756 29 E HN 0.056 nan 8.360 nan 0.000 0.477 30 S N 0.731 116.385 115.700 -0.076 0.000 2.416 30 S HA 0.161 4.626 4.470 -0.008 0.000 0.287 30 S C -1.928 172.621 174.600 -0.084 0.000 1.139 30 S CA -1.782 56.284 58.200 -0.223 0.000 1.058 30 S CB 0.726 63.518 63.200 -0.679 0.000 0.967 30 S HN -0.180 nan 8.310 nan 0.000 0.495 31 P HA -0.041 nan 4.420 nan 0.000 0.217 31 P C 0.925 178.275 177.300 0.084 0.000 1.150 31 P CA 0.883 63.995 63.100 0.020 0.000 0.832 31 P CB 0.196 31.900 31.700 0.008 0.000 0.787 32 E N -1.224 119.019 120.200 0.072 0.000 2.085 32 E HA -0.159 4.186 4.350 -0.008 0.000 0.194 32 E C 1.664 178.546 176.600 0.469 0.000 0.994 32 E CA 1.174 57.714 56.400 0.234 0.000 0.801 32 E CB -0.904 28.916 29.700 0.200 0.000 0.743 32 E HN 0.202 nan 8.360 nan 0.000 0.453 33 F N 0.259 120.204 119.950 -0.008 0.000 2.293 33 F HA 0.085 4.610 4.527 -0.003 0.000 0.300 33 F C 2.178 178.030 175.800 0.086 0.000 1.086 33 F CA 0.584 58.501 58.000 -0.139 0.000 1.375 33 F CB -1.107 37.776 39.000 -0.196 0.000 1.045 33 F HN 0.017 nan 8.300 nan 0.000 0.516 34 A N 0.354 123.340 122.820 0.276 0.000 2.121 34 A HA -0.147 4.168 4.320 -0.008 0.000 0.218 34 A C 1.661 179.353 177.584 0.181 0.000 1.154 34 A CA 1.620 53.761 52.037 0.174 0.000 0.679 34 A CB -0.665 18.397 19.000 0.103 0.000 0.795 34 A HN 0.414 nan 8.150 nan 0.000 0.458 35 E N -2.137 118.212 120.200 0.249 0.000 2.526 35 E HA 0.306 4.651 4.350 -0.008 0.000 0.208 35 E C -0.037 176.688 176.600 0.209 0.000 0.997 35 E CA -0.598 55.914 56.400 0.187 0.000 0.961 35 E CB -0.419 29.359 29.700 0.131 0.000 1.030 35 E HN 0.291 nan 8.360 nan 0.000 0.483 36 F N 2.492 122.476 119.950 0.057 0.000 2.539 36 F HA 0.236 4.760 4.527 -0.005 0.000 0.340 36 F C -1.483 174.331 175.800 0.024 0.000 1.185 36 F CA -2.024 55.988 58.000 0.021 0.000 1.333 36 F CB -0.012 38.971 39.000 -0.028 0.000 1.152 36 F HN -0.100 nan 8.300 nan 0.000 0.602 37 P HA -0.011 nan 4.420 nan 0.000 0.268 37 P C -0.790 176.595 177.300 0.142 0.000 1.208 37 P CA -0.023 63.128 63.100 0.085 0.000 0.777 37 P CB 0.396 32.113 31.700 0.028 0.000 0.875 38 E N 1.389 121.659 120.200 0.117 0.000 1.852 38 E HA 0.166 4.511 4.350 -0.008 0.000 0.276 38 E C -0.135 176.544 176.600 0.132 0.000 1.163 38 E CA 0.023 56.505 56.400 0.137 0.000 1.117 38 E CB -0.484 29.285 29.700 0.114 0.000 1.124 38 E HN 0.201 nan 8.360 nan 0.000 0.458 39 V N -1.094 118.917 119.914 0.162 0.000 2.962 39 V HA 0.473 4.588 4.120 -0.008 0.000 0.313 39 V C -0.039 176.215 176.094 0.266 0.000 1.099 39 V CA -1.428 60.979 62.300 0.179 0.000 0.971 39 V CB 1.626 33.526 31.823 0.129 0.000 1.028 39 V HN 0.195 nan 8.190 nan 0.000 0.430 40 F N 3.472 123.501 119.950 0.132 0.000 2.593 40 F HA 0.516 5.040 4.527 -0.006 0.000 0.393 40 F C 0.896 176.857 175.800 0.269 0.000 1.037 40 F CA 0.221 58.339 58.000 0.197 0.000 1.195 40 F CB -0.108 39.002 39.000 0.184 0.000 1.034 40 F HN 1.000 nan 8.300 nan 0.000 0.552 41 A N 5.220 128.043 122.820 0.005 0.000 2.401 41 A HA 0.272 4.587 4.320 -0.008 0.000 0.259 41 A C 1.348 178.812 177.584 -0.200 0.000 1.103 41 A CA 0.175 52.174 52.037 -0.065 0.000 0.789 41 A CB 0.118 19.083 19.000 -0.059 0.000 1.035 41 A HN 0.925 nan 8.150 nan 0.000 0.491 42 T N 2.772 117.328 114.554 0.004 0.000 2.653 42 T HA -0.207 4.138 4.350 -0.008 0.000 0.268 42 T C 2.074 176.645 174.700 -0.216 0.000 1.035 42 T CA 2.395 64.471 62.100 -0.040 0.000 1.154 42 T CB -0.498 68.454 68.868 0.139 0.000 0.862 42 T HN 0.958 nan 8.240 nan 0.000 0.441 43 G N 0.324 108.986 108.800 -0.230 0.000 2.442 43 G HA2 -0.168 3.787 3.960 -0.008 0.000 0.219 43 G HA3 -0.168 3.787 3.960 -0.008 0.000 0.219 43 G C 1.218 175.907 174.900 -0.353 0.000 1.141 43 G CA 0.498 45.428 45.100 -0.284 0.000 0.763 43 G HN 0.452 nan 8.290 nan 0.000 0.554 44 F N -0.047 119.715 119.950 -0.312 0.000 2.259 44 F HA 0.212 4.736 4.527 -0.005 0.000 0.298 44 F C 2.667 178.220 175.800 -0.411 0.000 1.088 44 F CA 0.943 58.732 58.000 -0.352 0.000 1.358 44 F CB -0.343 38.435 39.000 -0.371 0.000 1.040 44 F HN 0.088 nan 8.300 nan 0.000 0.505 45 M N -0.435 118.868 119.600 -0.496 0.000 2.117 45 M HA -0.177 4.298 4.480 -0.008 0.000 0.262 45 M C 1.984 178.221 176.300 -0.105 0.000 1.065 45 M CA 1.473 56.643 55.300 -0.217 0.000 1.114 45 M CB -0.211 32.177 32.600 -0.352 0.000 1.361 45 M HN -0.007 nan 8.290 nan 0.000 0.408 46 V N 0.402 120.218 119.914 -0.163 0.000 2.343 46 V HA -0.219 3.896 4.120 -0.008 0.000 0.247 46 V C 2.587 178.600 176.094 -0.135 0.000 1.051 46 V CA 2.151 64.359 62.300 -0.152 0.000 1.036 46 V CB -1.670 30.069 31.823 -0.139 0.000 0.654 46 V HN 0.734 nan 8.190 nan 0.000 0.451 47 G N -0.537 108.215 108.800 -0.081 0.000 2.422 47 G HA2 -0.239 3.717 3.960 -0.008 0.000 0.218 47 G HA3 -0.239 3.717 3.960 -0.008 0.000 0.218 47 G C 1.561 176.473 174.900 0.021 0.000 1.146 47 G CA 1.017 46.091 45.100 -0.044 0.000 0.769 47 G HN 0.434 nan 8.290 nan 0.000 0.547 48 L N 0.223 121.501 121.223 0.091 0.000 2.093 48 L HA 0.197 4.532 4.340 -0.008 0.000 0.208 48 L C 2.847 179.768 176.870 0.086 0.000 1.085 48 L CA 1.397 56.352 54.840 0.192 0.000 0.755 48 L CB -0.295 41.912 42.059 0.247 0.000 0.904 48 L HN 0.218 nan 8.230 nan 0.000 0.435 49 M N -1.208 118.375 119.600 -0.030 0.000 2.132 49 M HA -0.187 4.288 4.480 -0.008 0.000 0.263 49 M C 2.065 178.200 176.300 -0.274 0.000 1.065 49 M CA 1.597 56.811 55.300 -0.144 0.000 1.122 49 M CB -0.377 32.111 32.600 -0.187 0.000 1.365 49 M HN 0.243 nan 8.290 nan 0.000 0.411 50 E N -0.568 119.453 120.200 -0.298 0.000 2.110 50 E HA -0.237 4.108 4.350 -0.008 0.000 0.193 50 E C 1.769 178.292 176.600 -0.128 0.000 0.988 50 E CA 1.129 57.368 56.400 -0.268 0.000 0.804 50 E CB -0.223 29.373 29.700 -0.172 0.000 0.745 50 E HN 0.581 nan 8.360 nan 0.000 0.458 51 W N 1.703 122.819 121.300 -0.308 0.000 2.355 51 W HA -0.121 4.535 4.660 -0.005 0.000 0.309 51 W C 2.346 178.553 176.519 -0.521 0.000 1.206 51 W CA 1.634 58.761 57.345 -0.363 0.000 1.284 51 W CB -0.793 28.463 29.460 -0.341 0.000 1.145 51 W HN 0.016 nan 8.180 nan 0.000 0.502 52 A N -0.146 122.409 122.820 -0.442 0.000 1.883 52 A HA -0.271 4.044 4.320 -0.008 0.000 0.217 52 A C 2.205 179.493 177.584 -0.493 0.000 1.186 52 A CA 2.365 54.088 52.037 -0.524 0.000 0.624 52 A CB -1.477 17.365 19.000 -0.264 0.000 0.822 52 A HN 0.337 nan 8.150 nan 0.000 0.444 53 C N -1.323 117.624 119.300 -0.588 0.000 2.429 53 C HA -0.041 4.414 4.460 -0.008 0.000 0.277 53 C C 2.725 177.325 174.990 -0.650 0.000 1.262 53 C CA 0.888 59.289 59.018 -1.028 0.000 1.733 53 C CB -1.347 25.585 27.740 -1.348 0.000 2.010 53 C HN 0.455 nan 8.230 nan 0.000 0.483 54 V N 0.971 120.681 119.914 -0.340 0.000 2.295 54 V HA -0.234 3.881 4.120 -0.008 0.000 0.246 54 V C 2.624 178.632 176.094 -0.144 0.000 1.049 54 V CA 1.908 64.112 62.300 -0.161 0.000 1.024 54 V CB -0.644 31.150 31.823 -0.049 0.000 0.648 54 V HN 0.510 nan 8.190 nan 0.000 0.447 55 R N 0.059 120.455 120.500 -0.174 0.000 2.096 55 R HA -0.098 4.238 4.340 -0.008 0.000 0.235 55 R C 2.347 178.522 176.300 -0.208 0.000 1.127 55 R CA 1.398 57.412 56.100 -0.144 0.000 0.968 55 R CB -0.548 29.639 30.300 -0.188 0.000 0.861 55 R HN 0.535 nan 8.270 nan 0.000 0.440 56 A N 0.320 122.886 122.820 -0.424 0.000 2.067 56 A HA -0.093 4.223 4.320 -0.008 0.000 0.219 56 A C 1.966 179.287 177.584 -0.438 0.000 1.158 56 A CA 1.131 52.686 52.037 -0.803 0.000 0.661 56 A CB -0.196 17.906 19.000 -1.498 0.000 0.801 56 A HN 0.207 nan 8.150 nan 0.000 0.452 57 M N -1.510 117.984 119.600 -0.177 0.000 2.545 57 M HA 0.123 4.598 4.480 -0.008 0.000 0.264 57 M C 2.352 178.722 176.300 0.117 0.000 1.155 57 M CA 0.743 56.068 55.300 0.042 0.000 1.162 57 M CB 0.003 32.675 32.600 0.119 0.000 1.330 57 M HN 0.402 nan 8.290 nan 0.000 0.479 58 A N 1.638 124.486 122.820 0.047 0.000 2.032 58 A HA -0.125 4.190 4.320 -0.008 0.000 0.221 58 A C -0.316 177.313 177.584 0.076 0.000 1.165 58 A CA 1.467 53.538 52.037 0.057 0.000 0.645 58 A CB -1.858 17.160 19.000 0.031 0.000 0.807 58 A HN 0.360 nan 8.150 nan 0.000 0.453 59 P HA -0.138 nan 4.420 nan 0.000 0.220 59 P C 1.319 178.696 177.300 0.128 0.000 1.152 59 P CA 1.205 64.369 63.100 0.106 0.000 0.812 59 P CB -0.200 31.578 31.700 0.130 0.000 0.792 60 Y N 0.414 120.733 120.300 0.031 0.000 2.500 60 Y HA 0.238 4.783 4.550 -0.008 0.000 0.270 60 Y C 0.944 176.855 175.900 0.019 0.000 1.134 60 Y CA -0.231 57.887 58.100 0.032 0.000 1.293 60 Y CB -0.360 38.127 38.460 0.045 0.000 1.063 60 Y HN -0.265 nan 8.280 nan 0.000 0.534 61 L N 1.612 122.800 121.223 -0.057 0.000 2.453 61 L HA 0.181 4.516 4.340 -0.008 0.000 0.261 61 L C 0.350 177.130 176.870 -0.151 0.000 1.179 61 L CA -0.494 54.251 54.840 -0.158 0.000 0.813 61 L CB 0.414 42.448 42.059 -0.042 0.000 1.110 61 L HN 0.106 nan 8.230 nan 0.000 0.466 62 E N 0.963 121.069 120.200 -0.155 0.000 2.250 62 E HA 0.346 4.691 4.350 -0.008 0.000 0.265 62 E C -2.279 174.268 176.600 -0.088 0.000 1.033 62 E CA -1.977 54.356 56.400 -0.111 0.000 0.888 62 E CB 0.723 30.359 29.700 -0.106 0.000 1.151 62 E HN 0.265 nan 8.360 nan 0.000 0.412 63 P HA 0.031 nan 4.420 nan 0.000 0.264 63 P C 0.571 177.804 177.300 -0.112 0.000 1.193 63 P CA 1.042 64.102 63.100 -0.067 0.000 0.763 63 P CB 0.321 31.997 31.700 -0.041 0.000 0.810 64 G N 1.621 110.336 108.800 -0.142 0.000 2.176 64 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.253 64 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.253 64 G C 0.017 174.711 174.900 -0.343 0.000 0.979 64 G CA -0.295 44.643 45.100 -0.271 0.000 0.641 64 G HN 0.552 nan 8.290 nan 0.000 0.530 65 E N 0.087 120.168 120.200 -0.199 0.000 2.242 65 E HA 0.588 4.933 4.350 -0.008 0.000 0.275 65 E C 0.658 177.202 176.600 -0.093 0.000 1.002 65 E CA 0.033 56.346 56.400 -0.145 0.000 0.841 65 E CB 1.586 31.224 29.700 -0.104 0.000 1.109 65 E HN 0.448 nan 8.360 nan 0.000 0.394 66 G N 0.376 109.132 108.800 -0.075 0.000 2.975 66 G HA2 0.578 4.533 3.960 -0.008 0.000 0.291 66 G HA3 0.578 4.533 3.960 -0.008 0.000 0.291 66 G C -1.116 173.748 174.900 -0.060 0.000 1.334 66 G CA -0.482 44.582 45.100 -0.060 0.000 0.843 66 G HN 0.500 nan 8.290 nan 0.000 0.548 67 S N -1.515 114.142 115.700 -0.073 0.000 2.618 67 S HA 0.823 5.288 4.470 -0.008 0.000 0.277 67 S C -1.332 173.193 174.600 -0.125 0.000 1.138 67 S CA -0.758 57.396 58.200 -0.076 0.000 0.844 67 S CB 1.744 64.940 63.200 -0.007 0.000 1.127 67 S HN 0.683 nan 8.310 nan 0.000 0.474 68 L N 1.059 122.203 121.223 -0.132 0.000 2.401 68 L HA 0.716 5.051 4.340 -0.008 0.000 0.266 68 L C 0.609 177.446 176.870 -0.056 0.000 0.991 68 L CA -1.016 53.746 54.840 -0.129 0.000 0.818 68 L CB 2.139 44.059 42.059 -0.231 0.000 1.321 68 L HN 1.013 nan 8.230 nan 0.000 0.413 69 G N -0.360 108.447 108.800 0.012 0.000 2.378 69 G HA2 0.371 4.327 3.960 -0.008 0.000 0.255 69 G HA3 0.371 4.327 3.960 -0.008 0.000 0.255 69 G C 0.693 175.610 174.900 0.028 0.000 1.270 69 G CA 0.263 45.407 45.100 0.074 0.000 0.876 69 G HN 0.768 nan 8.290 nan 0.000 0.521 70 T N -1.524 113.016 114.554 -0.022 0.000 3.010 70 T HA 0.613 4.958 4.350 -0.008 0.000 0.257 70 T C 0.590 175.301 174.700 0.019 0.000 1.020 70 T CA 0.616 62.714 62.100 -0.003 0.000 0.938 70 T CB 0.448 69.304 68.868 -0.020 0.000 1.049 70 T HN 1.460 nan 8.240 nan 0.000 0.522 71 A N 0.383 123.225 122.820 0.036 0.000 2.594 71 A HA 0.751 5.066 4.320 -0.008 0.000 0.296 71 A C -2.187 175.508 177.584 0.184 0.000 1.056 71 A CA -0.820 51.264 52.037 0.077 0.000 0.693 71 A CB 1.269 20.297 19.000 0.046 0.000 1.278 71 A HN 0.388 nan 8.150 nan 0.000 0.408 72 I N 0.364 121.026 120.570 0.154 0.000 2.656 72 I HA 0.696 4.862 4.170 -0.008 0.000 0.292 72 I C -1.283 174.889 176.117 0.092 0.000 1.144 72 I CA -0.269 61.132 61.300 0.167 0.000 1.038 72 I CB 1.964 40.026 38.000 0.103 0.000 1.244 72 I HN 0.984 nan 8.210 nan 0.000 0.420 73 C N 8.642 127.995 119.300 0.089 0.000 2.949 73 C HA 0.833 5.288 4.460 -0.008 0.000 0.306 73 C C -1.130 173.894 174.990 0.057 0.000 1.045 73 C CA -0.196 58.860 59.018 0.064 0.000 1.414 73 C CB -0.550 27.228 27.740 0.062 0.000 1.854 73 C HN 0.717 nan 8.230 nan 0.000 0.487 74 V N 3.174 123.114 119.914 0.042 0.000 3.049 74 V HA 0.886 5.001 4.120 -0.008 0.000 0.309 74 V C 0.053 176.174 176.094 0.045 0.000 1.148 74 V CA -0.292 62.031 62.300 0.038 0.000 0.990 74 V CB 1.523 33.353 31.823 0.011 0.000 1.039 74 V HN 0.740 nan 8.190 nan 0.000 0.430 75 T N -0.520 114.068 114.554 0.057 0.000 2.874 75 T HA 0.564 4.909 4.350 -0.008 0.000 0.281 75 T C -0.344 174.431 174.700 0.125 0.000 0.994 75 T CA -0.163 61.987 62.100 0.084 0.000 1.015 75 T CB 0.889 69.804 68.868 0.078 0.000 1.028 75 T HN 1.156 nan 8.240 nan 0.000 0.523 76 H N 0.257 119.345 119.070 0.030 0.000 3.108 76 H HA 0.353 4.904 4.556 -0.009 0.000 0.301 76 H C 0.450 175.797 175.328 0.033 0.000 1.139 76 H CA -0.563 55.505 56.048 0.033 0.000 1.552 76 H CB 0.890 30.664 29.762 0.020 0.000 1.663 76 H HN 0.918 nan 8.280 nan 0.000 0.517 77 T N 0.896 115.566 114.554 0.194 0.000 3.010 77 T HA 0.532 4.877 4.350 -0.008 0.000 0.257 77 T C 0.492 175.217 174.700 0.041 0.000 1.020 77 T CA 0.205 62.354 62.100 0.082 0.000 0.938 77 T CB 0.754 69.667 68.868 0.075 0.000 1.049 77 T HN 0.406 nan 8.240 nan 0.000 0.522 78 A N 0.512 123.367 122.820 0.058 0.000 2.572 78 A HA 0.888 5.203 4.320 -0.008 0.000 0.295 78 A C -0.718 176.881 177.584 0.024 0.000 1.072 78 A CA -0.703 51.347 52.037 0.021 0.000 0.691 78 A CB 1.192 20.202 19.000 0.017 0.000 1.291 78 A HN 0.673 nan 8.150 nan 0.000 0.404 79 A N 0.515 123.335 122.820 0.002 0.000 2.303 79 A HA 0.795 5.111 4.320 -0.008 0.000 0.317 79 A C -0.032 177.595 177.584 0.071 0.000 1.149 79 A CA -0.300 51.751 52.037 0.024 0.000 0.822 79 A CB 0.499 19.496 19.000 -0.004 0.000 1.131 79 A HN 0.933 nan 8.150 nan 0.000 0.493 80 T N 4.527 119.162 114.554 0.136 0.000 2.847 80 T HA 0.559 4.904 4.350 -0.008 0.000 0.291 80 T C -2.786 171.972 174.700 0.096 0.000 0.998 80 T CA -0.862 61.300 62.100 0.104 0.000 0.967 80 T CB 1.460 70.399 68.868 0.118 0.000 0.954 80 T HN 0.574 nan 8.240 nan 0.000 0.441 81 P HA 0.375 nan 4.420 nan 0.000 0.276 81 P C -2.844 174.447 177.300 -0.016 0.000 1.244 81 P CA -2.012 61.105 63.100 0.028 0.000 0.801 81 P CB -0.246 31.460 31.700 0.010 0.000 1.006 82 P HA 0.104 nan 4.420 nan 0.000 0.267 82 P C 1.041 178.281 177.300 -0.100 0.000 1.200 82 P CA 1.227 64.277 63.100 -0.084 0.000 0.772 82 P CB -0.102 31.558 31.700 -0.068 0.000 0.855 83 G N 1.058 109.767 108.800 -0.151 0.000 2.339 83 G HA2 -0.180 3.776 3.960 -0.008 0.000 0.209 83 G HA3 -0.180 3.776 3.960 -0.008 0.000 0.209 83 G C -0.030 174.784 174.900 -0.143 0.000 1.015 83 G CA -0.455 44.564 45.100 -0.135 0.000 0.635 83 G HN 0.453 nan 8.290 nan 0.000 0.499 84 L N 1.922 123.061 121.223 -0.139 0.000 2.464 84 L HA 0.474 4.809 4.340 -0.008 0.000 0.264 84 L C 0.543 177.300 176.870 -0.188 0.000 1.199 84 L CA 0.087 54.848 54.840 -0.133 0.000 0.818 84 L CB 0.832 42.828 42.059 -0.106 0.000 1.102 84 L HN 0.155 nan 8.230 nan 0.000 0.473 85 T N 1.604 116.066 114.554 -0.152 0.000 2.744 85 T HA 0.315 4.661 4.350 -0.008 0.000 0.291 85 T C -0.085 174.542 174.700 -0.122 0.000 0.957 85 T CA -0.459 61.539 62.100 -0.170 0.000 1.002 85 T CB 1.269 70.057 68.868 -0.132 0.000 0.919 85 T HN 0.183 nan 8.240 nan 0.000 0.468 86 V N 4.541 124.370 119.914 -0.143 0.000 2.432 86 V HA 0.266 4.381 4.120 -0.008 0.000 0.271 86 V C 0.652 176.732 176.094 -0.024 0.000 1.046 86 V CA -0.390 61.869 62.300 -0.069 0.000 0.945 86 V CB 1.097 32.853 31.823 -0.111 0.000 0.992 86 V HN 0.927 nan 8.190 nan 0.000 0.471 87 T N 5.251 119.818 114.554 0.021 0.000 2.743 87 T HA 0.410 4.756 4.350 -0.008 0.000 0.292 87 T C -0.125 174.611 174.700 0.061 0.000 0.972 87 T CA -0.231 61.878 62.100 0.014 0.000 0.967 87 T CB 1.192 70.070 68.868 0.016 0.000 0.926 87 T HN 0.342 nan 8.240 nan 0.000 0.459 88 V N 4.434 124.385 119.914 0.062 0.000 2.465 88 V HA 0.347 4.462 4.120 -0.008 0.000 0.279 88 V C 0.570 176.715 176.094 0.085 0.000 1.045 88 V CA -0.420 61.932 62.300 0.087 0.000 0.938 88 V CB 1.520 33.402 31.823 0.098 0.000 0.986 88 V HN 0.900 nan 8.190 nan 0.000 0.467 89 T N 4.906 119.512 114.554 0.086 0.000 2.756 89 T HA 0.651 4.997 4.350 -0.008 0.000 0.290 89 T C -0.026 174.752 174.700 0.130 0.000 0.985 89 T CA -0.240 61.920 62.100 0.100 0.000 0.955 89 T CB 1.250 70.164 68.868 0.078 0.000 0.930 89 T HN 0.865 nan 8.240 nan 0.000 0.451 90 A N 3.396 126.325 122.820 0.182 0.000 2.303 90 A HA 0.698 5.013 4.320 -0.008 0.000 0.320 90 A C -0.237 177.616 177.584 0.448 0.000 1.192 90 A CA -0.719 51.473 52.037 0.259 0.000 0.821 90 A CB 0.836 19.886 19.000 0.082 0.000 1.188 90 A HN 0.794 nan 8.150 nan 0.000 0.492 91 E N 2.221 122.688 120.200 0.445 0.000 2.199 91 E HA 0.429 4.775 4.350 -0.008 0.000 0.265 91 E C -1.348 175.448 176.600 0.326 0.000 0.882 91 E CA -0.777 55.840 56.400 0.363 0.000 0.759 91 E CB 1.342 31.149 29.700 0.179 0.000 1.148 91 E HN 0.646 nan 8.360 nan 0.000 0.412 92 L N 4.928 126.248 121.223 0.162 0.000 2.410 92 L HA 0.186 4.521 4.340 -0.008 0.000 0.273 92 L C 0.751 177.472 176.870 -0.248 0.000 1.144 92 L CA 0.715 55.327 54.840 -0.379 0.000 0.863 92 L CB 0.446 42.210 42.059 -0.492 0.000 1.140 92 L HN 0.654 nan 8.230 nan 0.000 0.463 93 R N 2.229 122.548 120.500 -0.301 0.000 2.128 93 R HA 0.242 4.578 4.340 -0.008 0.000 0.211 93 R C -0.115 176.073 176.300 -0.187 0.000 1.067 93 R CA 0.796 56.794 56.100 -0.170 0.000 1.010 93 R CB 0.121 30.356 30.300 -0.108 0.000 0.922 93 R HN 0.819 nan 8.270 nan 0.000 0.457 94 S N -1.251 114.285 115.700 -0.273 0.000 2.597 94 S HA 0.362 4.828 4.470 -0.008 0.000 0.274 94 S C -1.178 173.269 174.600 -0.255 0.000 1.132 94 S CA -1.072 57.002 58.200 -0.210 0.000 0.835 94 S CB 2.000 65.118 63.200 -0.136 0.000 1.092 94 S HN -0.148 nan 8.310 nan 0.000 0.457 95 V N 1.507 121.313 119.914 -0.179 0.000 2.447 95 V HA 0.633 4.748 4.120 -0.008 0.000 0.292 95 V C -0.601 175.449 176.094 -0.073 0.000 1.021 95 V CA -0.254 61.959 62.300 -0.145 0.000 0.850 95 V CB 1.281 33.020 31.823 -0.140 0.000 1.005 95 V HN 0.963 nan 8.190 nan 0.000 0.426 96 E N 3.835 124.003 120.200 -0.054 0.000 2.267 96 E HA 0.555 4.900 4.350 -0.008 0.000 0.248 96 E C 0.745 177.342 176.600 -0.006 0.000 0.899 96 E CA 0.496 56.880 56.400 -0.027 0.000 0.764 96 E CB 1.441 31.122 29.700 -0.033 0.000 1.227 96 E HN 0.924 nan 8.360 nan 0.000 0.421 97 G N 4.567 113.373 108.800 0.009 0.000 2.591 97 G HA2 -0.406 3.549 3.960 -0.008 0.000 0.298 97 G HA3 -0.406 3.549 3.960 -0.008 0.000 0.298 97 G C 0.692 175.613 174.900 0.035 0.000 1.195 97 G CA 0.466 45.578 45.100 0.020 0.000 0.989 97 G HN 0.654 nan 8.290 nan 0.000 0.551 98 R N 0.749 121.266 120.500 0.030 0.000 2.313 98 R HA 0.177 4.513 4.340 -0.008 0.000 0.199 98 R C 1.510 177.831 176.300 0.035 0.000 0.958 98 R CA 0.500 56.624 56.100 0.040 0.000 1.047 98 R CB 0.130 30.448 30.300 0.029 0.000 0.955 98 R HN 0.422 nan 8.270 nan 0.000 0.481 99 R N 1.198 121.705 120.500 0.012 0.000 2.229 99 R HA 0.238 4.573 4.340 -0.008 0.000 0.328 99 R C -1.235 175.040 176.300 -0.042 0.000 1.009 99 R CA -0.422 55.673 56.100 -0.009 0.000 0.864 99 R CB 0.538 30.825 30.300 -0.021 0.000 1.085 99 R HN -0.097 nan 8.270 nan 0.000 0.453 100 L N 2.951 124.152 121.223 -0.037 0.000 2.333 100 L HA 0.395 4.730 4.340 -0.008 0.000 0.280 100 L C -0.585 176.145 176.870 -0.234 0.000 1.004 100 L CA 0.020 54.762 54.840 -0.164 0.000 0.820 100 L CB 2.192 44.212 42.059 -0.065 0.000 1.247 100 L HN 0.598 nan 8.230 nan 0.000 0.416 101 S N 1.980 117.419 115.700 -0.434 0.000 2.454 101 S HA 0.700 5.166 4.470 -0.008 0.000 0.306 101 S C -1.414 172.907 174.600 -0.466 0.000 1.100 101 S CA -0.524 57.508 58.200 -0.280 0.000 1.087 101 S CB 0.772 63.879 63.200 -0.155 0.000 1.019 101 S HN 0.386 nan 8.310 nan 0.000 0.480 102 W N 1.506 122.802 121.300 -0.007 0.000 2.844 102 W HA 0.596 5.251 4.660 -0.008 0.000 0.340 102 W C 0.036 176.591 176.519 0.060 0.000 1.093 102 W CA -0.959 56.410 57.345 0.041 0.000 1.212 102 W CB 1.030 30.538 29.460 0.081 0.000 1.422 102 W HN 0.442 nan 8.180 nan 0.000 0.515 103 R N 2.174 122.846 120.500 0.287 0.000 2.294 103 R HA 0.683 5.018 4.340 -0.008 0.000 0.319 103 R C -0.996 175.441 176.300 0.229 0.000 0.984 103 R CA -0.501 55.724 56.100 0.208 0.000 0.861 103 R CB 0.956 31.336 30.300 0.132 0.000 1.104 103 R HN 0.482 nan 8.270 nan 0.000 0.451 104 V N 0.992 121.012 119.914 0.176 0.000 2.864 104 V HA 0.833 4.948 4.120 -0.008 0.000 0.314 104 V C -0.636 175.517 176.094 0.098 0.000 1.073 104 V CA -0.696 61.682 62.300 0.131 0.000 0.956 104 V CB 1.820 33.693 31.823 0.083 0.000 1.023 104 V HN 0.929 nan 8.190 nan 0.000 0.435 105 S N 1.337 117.091 115.700 0.089 0.000 2.607 105 S HA 0.999 5.465 4.470 -0.008 0.000 0.273 105 S C -0.544 174.111 174.600 0.092 0.000 1.148 105 S CA -0.316 57.935 58.200 0.086 0.000 0.833 105 S CB 1.750 65.004 63.200 0.090 0.000 1.130 105 S HN 2.343 nan 8.310 nan 0.000 0.470 106 A N 1.090 123.974 122.820 0.106 0.000 2.486 106 A HA 0.826 5.141 4.320 -0.008 0.000 0.300 106 A C -1.357 176.325 177.584 0.164 0.000 1.048 106 A CA -0.511 51.601 52.037 0.124 0.000 0.696 106 A CB 1.460 20.525 19.000 0.109 0.000 1.278 106 A HN 0.980 nan 8.150 nan 0.000 0.405 107 H N 1.219 120.317 119.070 0.046 0.000 2.894 107 H HA 0.368 4.919 4.556 -0.008 0.000 0.367 107 H C -1.267 174.071 175.328 0.017 0.000 1.144 107 H CA -0.123 55.947 56.048 0.036 0.000 1.180 107 H CB 2.356 32.131 29.762 0.022 0.000 1.758 107 H HN 0.780 nan 8.280 nan 0.000 0.541 108 D N 1.830 122.113 120.400 -0.195 0.000 2.463 108 D HA 0.175 4.810 4.640 -0.008 0.000 0.224 108 D C 1.372 177.657 176.300 -0.025 0.000 1.174 108 D CA 0.368 54.321 54.000 -0.078 0.000 0.829 108 D CB 0.227 40.974 40.800 -0.088 0.000 0.993 108 D HN 0.924 nan 8.370 nan 0.000 0.497 109 G N -0.779 108.117 108.800 0.160 0.000 2.234 109 G HA2 -0.337 3.618 3.960 -0.008 0.000 0.260 109 G HA3 -0.337 3.618 3.960 -0.008 0.000 0.260 109 G C 0.835 175.814 174.900 0.130 0.000 0.987 109 G CA 0.486 45.704 45.100 0.196 0.000 0.625 109 G HN 0.382 nan 8.290 nan 0.000 0.532 110 V N -0.411 119.470 119.914 -0.055 0.000 3.029 110 V HA 0.314 4.429 4.120 -0.008 0.000 0.230 110 V C 0.617 176.622 176.094 -0.148 0.000 1.254 110 V CA 1.381 63.649 62.300 -0.052 0.000 1.276 110 V CB 0.511 32.302 31.823 -0.053 0.000 1.080 110 V HN 0.333 nan 8.190 nan 0.000 0.495 111 D N 0.129 120.317 120.400 -0.353 0.000 2.490 111 D HA 0.318 4.953 4.640 -0.008 0.000 0.232 111 D C -0.722 175.209 176.300 -0.614 0.000 1.053 111 D CA -0.391 53.416 54.000 -0.321 0.000 0.914 111 D CB 2.539 43.261 40.800 -0.130 0.000 1.431 111 D HN 0.254 nan 8.370 nan 0.000 0.483 112 E N 1.005 121.068 120.200 -0.228 0.000 2.384 112 E HA 0.110 4.455 4.350 -0.008 0.000 0.266 112 E C 0.811 177.406 176.600 -0.007 0.000 1.012 112 E CA -0.072 56.319 56.400 -0.015 0.000 0.901 112 E CB 0.550 30.341 29.700 0.151 0.000 0.967 112 E HN 0.497 nan 8.360 nan 0.000 0.435 113 I N 0.997 121.593 120.570 0.044 0.000 4.181 113 I HA 0.506 4.671 4.170 -0.008 0.000 0.331 113 I C 0.586 176.803 176.117 0.168 0.000 1.312 113 I CA -0.163 61.212 61.300 0.124 0.000 1.146 113 I CB 0.823 38.929 38.000 0.176 0.000 1.074 113 I HN 0.459 nan 8.210 nan 0.000 0.402 114 G N 0.794 109.659 108.800 0.108 0.000 2.355 114 G HA2 0.499 4.454 3.960 -0.008 0.000 0.296 114 G HA3 0.499 4.454 3.960 -0.008 0.000 0.296 114 G C -1.363 173.580 174.900 0.070 0.000 1.507 114 G CA 0.052 45.202 45.100 0.084 0.000 0.823 114 G HN 0.467 nan 8.290 nan 0.000 0.569 115 S N -1.180 114.558 115.700 0.063 0.000 2.578 115 S HA 0.984 5.449 4.470 -0.008 0.000 0.272 115 S C 0.067 174.704 174.600 0.062 0.000 1.145 115 S CA 0.418 58.657 58.200 0.065 0.000 0.835 115 S CB 1.616 64.859 63.200 0.073 0.000 1.104 115 S HN 2.684 nan 8.310 nan 0.000 0.458 116 G N 0.823 109.666 108.800 0.071 0.000 2.593 116 G HA2 0.600 4.555 3.960 -0.008 0.000 0.103 116 G HA3 0.600 4.555 3.960 -0.008 0.000 0.103 116 G C -0.732 174.228 174.900 0.101 0.000 1.103 116 G CA 0.288 45.433 45.100 0.075 0.000 1.109 116 G HN 1.843 nan 8.290 nan 0.000 0.516 117 T N -2.577 112.046 114.554 0.114 0.000 2.906 117 T HA 0.721 5.066 4.350 -0.008 0.000 0.295 117 T C -1.217 173.619 174.700 0.226 0.000 1.075 117 T CA -0.477 61.717 62.100 0.158 0.000 1.005 117 T CB 2.441 71.378 68.868 0.115 0.000 1.136 117 T HN 1.269 nan 8.240 nan 0.000 0.498 118 H N -0.193 118.966 119.070 0.149 0.000 2.954 118 H HA 0.644 5.194 4.556 -0.009 0.000 0.361 118 H C -1.577 173.896 175.328 0.242 0.000 1.122 118 H CA -0.471 55.662 56.048 0.141 0.000 1.217 118 H CB 1.845 31.654 29.762 0.078 0.000 1.776 118 H HN 0.716 nan 8.280 nan 0.000 0.533 119 E N 2.836 122.879 120.200 -0.262 0.000 2.227 119 E HA 0.606 4.951 4.350 -0.008 0.000 0.268 119 E C -0.562 175.807 176.600 -0.385 0.000 0.907 119 E CA -0.843 55.444 56.400 -0.188 0.000 0.786 119 E CB 1.944 31.604 29.700 -0.067 0.000 1.191 119 E HN 0.490 nan 8.360 nan 0.000 0.411 120 R N 0.706 121.126 120.500 -0.133 0.000 2.808 120 R HA 0.879 5.215 4.340 -0.008 0.000 0.272 120 R C -1.286 175.008 176.300 -0.010 0.000 0.995 120 R CA -1.343 54.706 56.100 -0.084 0.000 0.917 120 R CB 2.212 32.524 30.300 0.019 0.000 1.217 120 R HN 0.505 nan 8.270 nan 0.000 0.471 121 A N 1.653 124.459 122.820 -0.023 0.000 2.330 121 A HA 0.479 4.795 4.320 -0.008 0.000 0.313 121 A C -0.328 177.247 177.584 -0.016 0.000 1.124 121 A CA -0.678 51.350 52.037 -0.015 0.000 0.774 121 A CB 1.281 20.262 19.000 -0.032 0.000 1.198 121 A HN 0.395 nan 8.150 nan 0.000 0.465 122 V N 3.840 123.767 119.914 0.022 0.000 2.585 122 V HA 0.255 4.371 4.120 -0.008 0.000 0.296 122 V C 0.375 176.463 176.094 -0.010 0.000 1.035 122 V CA 0.668 62.979 62.300 0.019 0.000 1.084 122 V CB -0.071 31.786 31.823 0.057 0.000 0.953 122 V HN 0.740 nan 8.190 nan 0.000 0.483 123 I N 1.091 121.640 120.570 -0.035 0.000 2.934 123 I HA 0.545 4.711 4.170 -0.008 0.000 0.306 123 I C -0.287 175.852 176.117 0.038 0.000 1.110 123 I CA -0.961 60.330 61.300 -0.015 0.000 1.019 123 I CB 2.142 40.060 38.000 -0.137 0.000 1.227 123 I HN 0.530 nan 8.210 nan 0.000 0.434 124 H N 5.031 124.115 119.070 0.024 0.000 2.864 124 H HA 0.333 4.884 4.556 -0.009 0.000 0.281 124 H C 0.471 175.848 175.328 0.082 0.000 1.093 124 H CA 0.085 56.157 56.048 0.040 0.000 1.453 124 H CB 1.451 31.238 29.762 0.042 0.000 1.462 124 H HN 0.785 nan 8.280 nan 0.000 0.480 125 L N 3.401 124.613 121.223 -0.018 0.000 1.971 125 L HA -0.235 4.101 4.340 -0.008 0.000 0.215 125 L C 2.318 179.331 176.870 0.239 0.000 1.072 125 L CA 1.416 56.314 54.840 0.096 0.000 0.758 125 L CB -0.153 41.900 42.059 -0.011 0.000 0.889 125 L HN 0.583 nan 8.230 nan 0.000 0.433 126 E N 0.180 120.538 120.200 0.264 0.000 2.106 126 E HA -0.189 4.156 4.350 -0.008 0.000 0.192 126 E C 2.120 178.858 176.600 0.231 0.000 0.984 126 E CA 0.993 57.540 56.400 0.244 0.000 0.806 126 E CB -0.165 29.666 29.700 0.219 0.000 0.750 126 E HN 0.447 nan 8.360 nan 0.000 0.458 127 K N -0.179 120.420 120.400 0.332 0.000 2.211 127 K HA -0.142 4.173 4.320 -0.008 0.000 0.204 127 K C 1.948 178.641 176.600 0.155 0.000 1.047 127 K CA 0.993 57.343 56.287 0.106 0.000 0.935 127 K CB -0.161 32.315 32.500 -0.040 0.000 0.728 127 K HN 0.074 nan 8.250 nan 0.000 0.452 128 F N 1.892 121.893 119.950 0.084 0.000 2.220 128 F HA -0.006 4.517 4.527 -0.007 0.000 0.290 128 F C 1.652 177.473 175.800 0.034 0.000 1.080 128 F CA 0.817 58.847 58.000 0.050 0.000 1.318 128 F CB -0.224 38.807 39.000 0.051 0.000 1.063 128 F HN -0.075 nan 8.300 nan 0.000 0.498 129 N N 1.289 119.981 118.700 -0.014 0.000 2.132 129 N HA -0.225 4.510 4.740 -0.008 0.000 0.191 129 N C 1.956 177.368 175.510 -0.164 0.000 1.015 129 N CA 1.670 54.649 53.050 -0.120 0.000 0.864 129 N CB -0.877 37.630 38.487 0.033 0.000 1.006 129 N HN 0.478 nan 8.380 nan 0.000 0.430 130 A N 0.799 123.563 122.820 -0.094 0.000 1.898 130 A HA -0.119 4.196 4.320 -0.008 0.000 0.216 130 A C 2.203 179.710 177.584 -0.128 0.000 1.181 130 A CA 1.483 53.470 52.037 -0.084 0.000 0.620 130 A CB -0.475 18.500 19.000 -0.041 0.000 0.819 130 A HN 0.243 nan 8.150 nan 0.000 0.442 131 K N -0.446 119.854 120.400 -0.167 0.000 2.063 131 K HA -0.118 4.198 4.320 -0.008 0.000 0.208 131 K C 1.760 178.223 176.600 -0.228 0.000 1.048 131 K CA 1.620 57.803 56.287 -0.173 0.000 0.928 131 K CB -0.277 32.126 32.500 -0.162 0.000 0.713 131 K HN 0.257 nan 8.250 nan 0.000 0.442 132 V N 0.926 120.615 119.914 -0.375 0.000 2.427 132 V HA -0.226 3.889 4.120 -0.008 0.000 0.248 132 V C 2.135 178.126 176.094 -0.173 0.000 1.051 132 V CA 1.667 63.775 62.300 -0.320 0.000 1.048 132 V CB -0.476 31.086 31.823 -0.435 0.000 0.666 132 V HN 0.315 nan 8.190 nan 0.000 0.456 133 R N 0.158 120.571 120.500 -0.145 0.000 2.105 133 R HA -0.194 4.141 4.340 -0.008 0.000 0.239 133 R C 2.383 178.640 176.300 -0.071 0.000 1.135 133 R CA 1.567 57.613 56.100 -0.089 0.000 0.967 133 R CB -0.386 29.872 30.300 -0.070 0.000 0.861 133 R HN 0.617 nan 8.270 nan 0.000 0.442 134 Q N 0.735 120.489 119.800 -0.076 0.000 2.234 134 Q HA -0.180 4.156 4.340 -0.008 0.000 0.206 134 Q C 1.348 177.318 176.000 -0.050 0.000 0.980 134 Q CA 1.397 57.166 55.803 -0.057 0.000 0.869 134 Q CB -0.095 28.611 28.738 -0.055 0.000 0.912 134 Q HN 0.448 nan 8.270 nan 0.000 0.436 135 K N 0.402 120.766 120.400 -0.061 0.000 2.361 135 K HA 0.115 4.430 4.320 -0.008 0.000 0.194 135 K C 0.321 176.896 176.600 -0.041 0.000 1.032 135 K CA 0.086 56.345 56.287 -0.047 0.000 1.048 135 K CB 0.489 32.958 32.500 -0.051 0.000 0.842 135 K HN 0.001 nan 8.250 nan 0.000 0.526 136 T N 4.231 118.756 114.554 -0.048 0.000 2.817 136 T HA 0.120 4.466 4.350 -0.008 0.000 0.295 136 T C -2.296 172.387 174.700 -0.029 0.000 0.958 136 T CA -0.950 61.127 62.100 -0.039 0.000 1.157 136 T CB 0.586 69.428 68.868 -0.043 0.000 0.898 136 T HN -0.033 nan 8.240 nan 0.000 0.536 137 P HA 0.402 nan 4.420 nan 0.000 0.275 137 P C -0.276 177.014 177.300 -0.017 0.000 1.227 137 P CA -0.431 62.658 63.100 -0.018 0.000 0.781 137 P CB 0.503 32.194 31.700 -0.015 0.000 0.906 138 A N 0.000 122.811 122.820 -0.015 0.000 2.254 138 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 138 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 138 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486