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 2b76_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 T N -0.988 113.568 114.554 0.004 0.000 2.927 2 T HA 0.617 4.966 4.350 -0.000 0.000 0.286 2 T C -0.145 174.558 174.700 0.006 0.000 1.040 2 T CA -0.927 61.176 62.100 0.005 0.000 1.010 2 T CB 1.704 70.575 68.868 0.005 0.000 1.177 2 T HN 0.608 nan 8.240 nan 0.000 0.546 3 K N 0.390 120.793 120.400 0.006 0.000 2.397 3 K HA 0.179 4.498 4.320 -0.000 0.000 0.202 3 K C 0.568 177.173 176.600 0.009 0.000 1.022 3 K CA -0.323 55.968 56.287 0.006 0.000 1.141 3 K CB 0.315 32.817 32.500 0.004 0.000 0.857 3 K HN 0.548 nan 8.250 nan 0.000 0.514 4 R N 0.949 121.455 120.500 0.010 0.000 2.486 4 R HA 0.386 4.726 4.340 -0.000 0.000 0.286 4 R C -0.450 175.863 176.300 0.021 0.000 0.999 4 R CA -0.745 55.364 56.100 0.015 0.000 0.993 4 R CB 1.032 31.340 30.300 0.013 0.000 1.084 4 R HN -0.197 nan 8.270 nan 0.000 0.487 5 K N 2.200 122.619 120.400 0.031 0.000 2.895 5 K HA 0.251 4.571 4.320 -0.000 0.000 0.191 5 K C -2.411 174.231 176.600 0.071 0.000 1.117 5 K CA -1.582 54.733 56.287 0.047 0.000 0.988 5 K CB 1.142 33.675 32.500 0.054 0.000 1.181 5 K HN 0.481 nan 8.250 nan 0.000 0.598 6 P HA -0.072 nan 4.420 nan 0.000 0.263 6 P C -1.194 176.164 177.300 0.096 0.000 1.345 6 P CA -0.060 63.078 63.100 0.065 0.000 1.119 6 P CB -0.242 31.476 31.700 0.031 0.000 1.363 7 Y N 3.887 124.184 120.300 -0.006 0.000 2.465 7 Y HA 0.235 4.784 4.550 -0.001 0.000 0.331 7 Y C -0.072 175.824 175.900 -0.007 0.000 1.102 7 Y CA -0.186 57.911 58.100 -0.006 0.000 1.358 7 Y CB 0.634 39.091 38.460 -0.004 0.000 1.213 7 Y HN 0.078 nan 8.280 nan 0.000 0.525 8 V N 7.677 127.387 119.914 -0.341 0.000 2.398 8 V HA 0.448 4.568 4.120 -0.000 0.000 0.286 8 V C -0.301 175.583 176.094 -0.351 0.000 1.026 8 V CA -0.999 61.161 62.300 -0.233 0.000 0.868 8 V CB 1.321 33.035 31.823 -0.182 0.000 0.982 8 V HN 0.689 nan 8.190 nan 0.000 0.443 9 R N 4.177 124.609 120.500 -0.114 0.000 2.577 9 R HA 0.593 4.933 4.340 -0.000 0.000 0.269 9 R C -2.397 173.862 176.300 -0.069 0.000 1.084 9 R CA -1.547 54.521 56.100 -0.053 0.000 1.163 9 R CB -0.436 29.904 30.300 0.068 0.000 1.100 9 R HN 0.489 nan 8.270 nan 0.000 0.547 10 P HA 0.256 nan 4.420 nan 0.000 0.284 10 P C -1.077 176.221 177.300 -0.003 0.000 1.253 10 P CA -0.514 62.572 63.100 -0.024 0.000 0.800 10 P CB 0.790 32.489 31.700 -0.001 0.000 0.961 11 M N 2.472 122.068 119.600 -0.007 0.000 2.065 11 M HA 0.254 4.734 4.480 -0.000 0.000 0.308 11 M C -0.464 175.870 176.300 0.057 0.000 0.939 11 M CA -0.101 55.201 55.300 0.002 0.000 0.890 11 M CB 0.210 32.772 32.600 -0.063 0.000 1.383 11 M HN 0.279 nan 8.290 nan 0.000 0.381 12 T N 0.638 115.246 114.554 0.090 0.000 2.619 12 T HA 0.104 4.454 4.350 -0.000 0.000 0.330 12 T C 1.038 175.859 174.700 0.202 0.000 1.037 12 T CA -0.466 61.697 62.100 0.104 0.000 1.005 12 T CB 0.502 69.403 68.868 0.054 0.000 1.084 12 T HN 0.636 nan 8.240 nan 0.000 0.521 13 S N 0.345 116.118 115.700 0.121 0.000 2.478 13 S HA 0.001 4.471 4.470 -0.000 0.000 0.222 13 S C 2.215 176.735 174.600 -0.134 0.000 1.008 13 S CA 0.645 58.918 58.200 0.122 0.000 0.928 13 S CB -0.406 62.852 63.200 0.096 0.000 0.781 13 S HN 0.918 nan 8.310 nan 0.000 0.518 14 T N 0.592 115.031 114.554 -0.193 0.000 3.163 14 T HA -0.055 4.294 4.350 -0.000 0.000 0.260 14 T C 1.724 176.121 174.700 -0.506 0.000 1.156 14 T CA 0.114 61.945 62.100 -0.449 0.000 1.072 14 T CB -0.598 68.113 68.868 -0.261 0.000 0.937 14 T HN 0.732 nan 8.240 nan 0.000 0.528 15 W N 2.834 123.974 121.300 -0.266 0.000 2.289 15 W HA -0.272 4.389 4.660 0.000 0.000 0.331 15 W C 2.080 178.508 176.519 -0.152 0.000 1.283 15 W CA 1.406 58.649 57.345 -0.170 0.000 1.252 15 W CB -1.458 27.942 29.460 -0.100 0.000 1.153 15 W HN 0.540 nan 8.180 nan 0.000 0.467 16 W N 1.849 122.398 121.300 -1.253 0.000 2.364 16 W HA -0.103 4.557 4.660 -0.001 0.000 0.281 16 W C 1.844 178.226 176.519 -0.229 0.000 1.219 16 W CA 1.244 57.912 57.345 -1.129 0.000 1.220 16 W CB -1.367 27.220 29.460 -1.455 0.000 1.127 16 W HN 0.065 nan 8.180 nan 0.000 0.556 17 K N 0.949 120.728 120.400 -1.035 0.000 2.283 17 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 17 K C 2.078 178.580 176.600 -0.162 0.000 1.048 17 K CA 1.011 56.832 56.287 -0.776 0.000 0.948 17 K CB 0.131 31.948 32.500 -1.138 0.000 0.742 17 K HN -0.120 nan 8.250 nan 0.000 0.458 18 K N 0.603 120.984 120.400 -0.032 0.000 1.974 18 K HA -0.050 4.270 4.320 -0.000 0.000 0.211 18 K C 0.744 177.438 176.600 0.157 0.000 1.039 18 K CA 0.531 56.865 56.287 0.079 0.000 0.947 18 K CB -0.760 31.813 32.500 0.122 0.000 0.735 18 K HN 0.006 nan 8.250 nan 0.000 0.441 19 L N 3.340 124.714 121.223 0.252 0.000 2.455 19 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 19 L C -1.694 175.291 176.870 0.193 0.000 1.174 19 L CA -1.145 53.769 54.840 0.124 0.000 0.869 19 L CB 0.185 42.140 42.059 -0.173 0.000 1.130 19 L HN 0.119 nan 8.230 nan 0.000 0.474 20 P HA -0.110 nan 4.420 nan 0.000 0.239 20 P C 1.025 178.487 177.300 0.271 0.000 1.184 20 P CA 1.034 64.257 63.100 0.205 0.000 0.760 20 P CB -0.060 31.718 31.700 0.130 0.000 0.884 21 F N -2.090 117.894 119.950 0.056 0.000 2.653 21 F HA 0.112 4.639 4.527 -0.000 0.000 0.288 21 F C 1.957 177.915 175.800 0.264 0.000 1.121 21 F CA 0.038 58.079 58.000 0.068 0.000 1.384 21 F CB 0.261 39.202 39.000 -0.098 0.000 1.115 21 F HN -0.252 nan 8.300 nan 0.000 0.599 22 Y N 0.155 120.827 120.300 0.620 0.000 2.243 22 Y HA -0.067 4.483 4.550 -0.001 0.000 0.293 22 Y C 2.555 178.761 175.900 0.509 0.000 1.124 22 Y CA 0.365 58.823 58.100 0.597 0.000 1.159 22 Y CB -0.267 38.505 38.460 0.519 0.000 1.008 22 Y HN -0.195 nan 8.280 nan 0.000 0.527 23 R N -0.118 120.741 120.500 0.599 0.000 2.115 23 R HA -0.258 4.081 4.340 -0.000 0.000 0.239 23 R C 2.118 178.589 176.300 0.286 0.000 1.133 23 R CA 2.210 58.574 56.100 0.440 0.000 0.935 23 R CB -0.934 29.597 30.300 0.384 0.000 0.853 23 R HN 0.300 nan 8.270 nan 0.000 0.433 24 F N 0.131 120.193 119.950 0.186 0.000 2.269 24 F HA -0.246 4.281 4.527 -0.001 0.000 0.301 24 F C 2.264 178.128 175.800 0.105 0.000 1.082 24 F CA 1.367 59.420 58.000 0.089 0.000 1.360 24 F CB -0.290 38.724 39.000 0.023 0.000 1.041 24 F HN 0.112 nan 8.300 nan 0.000 0.512 25 Y N -0.304 120.188 120.300 0.320 0.000 2.163 25 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 25 Y C 2.199 178.153 175.900 0.089 0.000 1.136 25 Y CA 1.643 59.906 58.100 0.271 0.000 1.147 25 Y CB -0.451 38.282 38.460 0.454 0.000 0.987 25 Y HN -0.076 nan 8.280 nan 0.000 0.509 26 M N -0.379 119.071 119.600 -0.250 0.000 2.159 26 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 26 M C 2.180 178.191 176.300 -0.482 0.000 1.063 26 M CA 1.240 56.212 55.300 -0.546 0.000 1.110 26 M CB -1.262 30.945 32.600 -0.655 0.000 1.374 26 M HN 0.448 nan 8.290 nan 0.000 0.411 27 L N 0.396 121.395 121.223 -0.372 0.000 1.944 27 L HA -0.227 4.112 4.340 -0.000 0.000 0.218 27 L C 2.710 179.383 176.870 -0.328 0.000 1.075 27 L CA 2.026 56.644 54.840 -0.371 0.000 0.767 27 L CB -0.751 41.020 42.059 -0.479 0.000 0.890 27 L HN 0.265 nan 8.230 nan 0.000 0.434 28 R N -0.727 119.588 120.500 -0.309 0.000 2.198 28 R HA -0.242 4.098 4.340 -0.000 0.000 0.258 28 R C 1.942 178.145 176.300 -0.161 0.000 1.173 28 R CA 1.967 57.959 56.100 -0.181 0.000 0.991 28 R CB -0.210 30.043 30.300 -0.079 0.000 0.879 28 R HN 0.497 nan 8.270 nan 0.000 0.460 29 E N -1.077 118.954 120.200 -0.282 0.000 2.122 29 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 29 E C 1.938 178.425 176.600 -0.188 0.000 0.977 29 E CA 1.032 57.288 56.400 -0.239 0.000 0.820 29 E CB -0.278 29.189 29.700 -0.388 0.000 0.770 29 E HN 0.590 nan 8.360 nan 0.000 0.462 30 G N 1.077 109.738 108.800 -0.231 0.000 2.450 30 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 30 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 30 G C 1.601 176.418 174.900 -0.137 0.000 1.130 30 G CA 1.336 46.323 45.100 -0.188 0.000 0.760 30 G HN 0.213 nan 8.290 nan 0.000 0.557 31 T N 0.981 115.457 114.554 -0.131 0.000 2.883 31 T HA -0.183 4.166 4.350 -0.000 0.000 0.266 31 T C 2.494 177.139 174.700 -0.092 0.000 1.103 31 T CA 1.592 63.635 62.100 -0.095 0.000 1.125 31 T CB -0.233 68.608 68.868 -0.046 0.000 0.819 31 T HN 0.466 nan 8.240 nan 0.000 0.536 32 A N 0.122 122.892 122.820 -0.083 0.000 1.935 32 A HA 0.112 4.432 4.320 -0.000 0.000 0.214 32 A C 2.439 179.996 177.584 -0.045 0.000 1.178 32 A CA 0.846 52.839 52.037 -0.073 0.000 0.640 32 A CB -0.522 18.446 19.000 -0.053 0.000 0.825 32 A HN 0.366 nan 8.150 nan 0.000 0.447 33 V N 1.266 121.152 119.914 -0.047 0.000 2.218 33 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 33 V C -0.025 176.089 176.094 0.034 0.000 1.057 33 V CA 2.794 65.082 62.300 -0.021 0.000 1.022 33 V CB -2.032 29.756 31.823 -0.057 0.000 0.645 33 V HN 0.437 nan 8.190 nan 0.000 0.451 34 P HA -0.129 nan 4.420 nan 0.000 0.216 34 P C 1.505 178.924 177.300 0.200 0.000 1.150 34 P CA 2.077 65.244 63.100 0.111 0.000 0.837 34 P CB -0.234 31.479 31.700 0.021 0.000 0.786 35 A N -0.921 121.935 122.820 0.060 0.000 2.125 35 A HA -0.088 4.231 4.320 -0.000 0.000 0.219 35 A C 2.329 179.959 177.584 0.078 0.000 1.156 35 A CA 1.416 53.464 52.037 0.018 0.000 0.671 35 A CB -1.449 17.477 19.000 -0.123 0.000 0.794 35 A HN 0.160 nan 8.150 nan 0.000 0.459 36 V N -1.035 118.939 119.914 0.099 0.000 2.581 36 V HA -0.079 4.040 4.120 -0.000 0.000 0.240 36 V C 2.097 178.258 176.094 0.111 0.000 1.054 36 V CA 1.108 63.454 62.300 0.075 0.000 1.076 36 V CB -0.395 31.457 31.823 0.049 0.000 0.748 36 V HN 0.895 nan 8.190 nan 0.000 0.474 37 W N 0.463 121.757 121.300 -0.010 0.000 2.318 37 W HA -0.312 4.347 4.660 -0.001 0.000 0.313 37 W C 2.225 178.744 176.519 0.000 0.000 1.221 37 W CA 2.149 59.480 57.345 -0.024 0.000 1.266 37 W CB -1.109 28.344 29.460 -0.012 0.000 1.150 37 W HN 0.398 nan 8.180 nan 0.000 0.496 38 F N 2.369 122.254 119.950 -0.109 0.000 2.161 38 F HA -0.210 4.317 4.527 -0.000 0.000 0.300 38 F C 2.706 178.361 175.800 -0.241 0.000 1.089 38 F CA 2.654 60.499 58.000 -0.258 0.000 1.282 38 F CB -0.811 38.174 39.000 -0.025 0.000 1.010 38 F HN -0.191 nan 8.300 nan 0.000 0.485 39 S N 0.364 115.997 115.700 -0.112 0.000 2.423 39 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 39 S C 1.985 176.406 174.600 -0.298 0.000 1.014 39 S CA 1.311 59.401 58.200 -0.183 0.000 0.965 39 S CB -0.414 62.750 63.200 -0.060 0.000 0.785 39 S HN 0.436 nan 8.310 nan 0.000 0.495 40 I N 0.809 121.164 120.570 -0.359 0.000 2.277 40 I HA -0.103 4.067 4.170 -0.000 0.000 0.243 40 I C 2.353 178.118 176.117 -0.588 0.000 1.094 40 I CA 0.910 61.950 61.300 -0.434 0.000 1.393 40 I CB -0.555 37.171 38.000 -0.458 0.000 1.078 40 I HN 0.249 nan 8.210 nan 0.000 0.417 41 E N 1.358 121.077 120.200 -0.801 0.000 2.048 41 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 41 E C 2.349 178.803 176.600 -0.244 0.000 1.021 41 E CA 1.421 57.450 56.400 -0.619 0.000 0.825 41 E CB -0.218 29.047 29.700 -0.725 0.000 0.756 41 E HN 0.355 nan 8.360 nan 0.000 0.454 42 L N 0.673 121.618 121.223 -0.463 0.000 2.064 42 L HA -0.273 4.066 4.340 -0.000 0.000 0.216 42 L C 2.440 179.224 176.870 -0.144 0.000 1.077 42 L CA 1.521 56.178 54.840 -0.304 0.000 0.766 42 L CB -0.659 41.140 42.059 -0.433 0.000 0.890 42 L HN 0.297 nan 8.230 nan 0.000 0.435 43 I N -1.517 118.960 120.570 -0.154 0.000 2.163 43 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 43 I C 2.463 178.646 176.117 0.111 0.000 1.081 43 I CA 0.981 62.225 61.300 -0.093 0.000 1.353 43 I CB -0.357 37.593 38.000 -0.083 0.000 1.054 43 I HN 0.063 nan 8.210 nan 0.000 0.407 44 F N 1.594 121.561 119.950 0.028 0.000 2.085 44 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 44 F C 2.539 178.424 175.800 0.142 0.000 1.096 44 F CA 1.461 59.571 58.000 0.185 0.000 1.227 44 F CB -1.722 37.419 39.000 0.236 0.000 0.983 44 F HN 0.089 nan 8.300 nan 0.000 0.482 45 G N -0.208 108.726 108.800 0.223 0.000 2.491 45 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 45 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 45 G C 1.754 176.509 174.900 -0.242 0.000 1.180 45 G CA 1.007 45.674 45.100 -0.722 0.000 0.774 45 G HN 0.341 nan 8.290 nan 0.000 0.562 46 L N -0.507 120.627 121.223 -0.147 0.000 2.012 46 L HA 0.058 4.397 4.340 -0.000 0.000 0.210 46 L C 2.516 179.310 176.870 -0.127 0.000 1.073 46 L CA 1.568 56.293 54.840 -0.192 0.000 0.748 46 L CB -0.614 41.257 42.059 -0.313 0.000 0.891 46 L HN 0.181 nan 8.230 nan 0.000 0.431 47 F N -0.726 119.218 119.950 -0.010 0.000 2.407 47 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 47 F C 2.355 178.135 175.800 -0.032 0.000 1.097 47 F CA 0.648 58.636 58.000 -0.020 0.000 1.422 47 F CB -1.170 37.823 39.000 -0.011 0.000 1.067 47 F HN 0.170 nan 8.300 nan 0.000 0.539 48 A N -0.333 122.575 122.820 0.147 0.000 1.898 48 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 48 A C 1.895 179.583 177.584 0.173 0.000 1.183 48 A CA 0.494 52.606 52.037 0.124 0.000 0.622 48 A CB -0.964 18.099 19.000 0.104 0.000 0.824 48 A HN 0.318 nan 8.150 nan 0.000 0.444 49 L N -1.517 119.804 121.223 0.163 0.000 2.869 49 L HA 0.041 4.380 4.340 -0.000 0.000 0.259 49 L C 1.278 178.126 176.870 -0.035 0.000 1.162 49 L CA 0.866 55.714 54.840 0.013 0.000 0.975 49 L CB -0.109 41.795 42.059 -0.258 0.000 1.217 49 L HN 0.221 nan 8.230 nan 0.000 0.418 50 K N -1.001 119.425 120.400 0.043 0.000 2.711 50 K HA 0.149 4.469 4.320 -0.000 0.000 0.197 50 K C 1.274 177.902 176.600 0.047 0.000 1.535 50 K CA 0.534 56.846 56.287 0.041 0.000 1.170 50 K CB 0.117 32.673 32.500 0.094 0.000 1.596 50 K HN 0.179 nan 8.250 nan 0.000 0.584 51 N N 0.662 119.398 118.700 0.060 0.000 2.635 51 N HA 0.047 4.787 4.740 -0.000 0.000 0.191 51 N C -0.134 175.395 175.510 0.032 0.000 1.155 51 N CA 0.770 53.837 53.050 0.028 0.000 0.927 51 N CB 0.187 38.683 38.487 0.016 0.000 0.976 51 N HN 0.360 nan 8.380 nan 0.000 0.448 52 G N 0.398 109.223 108.800 0.043 0.000 2.788 52 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 52 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 52 G C -1.692 173.259 174.900 0.084 0.000 1.147 52 G CA -0.672 44.453 45.100 0.041 0.000 0.755 52 G HN -0.068 nan 8.290 nan 0.000 0.634 53 P HA -0.265 nan 4.420 nan 0.000 0.221 53 P C 1.320 178.714 177.300 0.157 0.000 1.153 53 P CA 1.897 65.079 63.100 0.137 0.000 0.858 53 P CB 0.136 31.881 31.700 0.076 0.000 0.783 54 E N -0.165 120.093 120.200 0.097 0.000 2.070 54 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 54 E C 2.163 178.816 176.600 0.087 0.000 1.004 54 E CA 1.793 58.239 56.400 0.075 0.000 0.805 54 E CB -0.515 29.211 29.700 0.043 0.000 0.744 54 E HN 0.260 nan 8.360 nan 0.000 0.451 55 A N 1.410 124.289 122.820 0.097 0.000 1.872 55 A HA -0.153 4.166 4.320 -0.000 0.000 0.214 55 A C 2.017 179.681 177.584 0.134 0.000 1.187 55 A CA 1.120 53.210 52.037 0.089 0.000 0.614 55 A CB -1.285 17.757 19.000 0.070 0.000 0.826 55 A HN 0.620 nan 8.150 nan 0.000 0.442 56 W N 1.127 122.445 121.300 0.030 0.000 2.359 56 W HA -0.155 4.505 4.660 -0.001 0.000 0.275 56 W C 1.735 178.331 176.519 0.128 0.000 1.217 56 W CA 1.706 59.075 57.345 0.040 0.000 1.196 56 W CB -0.156 29.283 29.460 -0.035 0.000 1.129 56 W HN 0.409 nan 8.180 nan 0.000 0.566 57 A N 0.572 123.405 122.820 0.022 0.000 2.021 57 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 57 A C 2.249 179.803 177.584 -0.050 0.000 1.163 57 A CA 1.409 53.433 52.037 -0.022 0.000 0.676 57 A CB -1.234 17.815 19.000 0.082 0.000 0.818 57 A HN 0.296 nan 8.150 nan 0.000 0.453 58 G N -1.737 107.054 108.800 -0.015 0.000 2.623 58 G HA2 0.006 3.966 3.960 -0.000 0.000 0.214 58 G HA3 0.006 3.966 3.960 -0.000 0.000 0.214 58 G C 1.276 176.172 174.900 -0.006 0.000 1.138 58 G CA 0.750 45.847 45.100 -0.006 0.000 0.794 58 G HN 0.452 nan 8.290 nan 0.000 0.535 59 F N 1.337 121.153 119.950 -0.222 0.000 2.060 59 F HA -0.053 4.474 4.527 -0.000 0.000 0.295 59 F C 2.591 178.270 175.800 -0.201 0.000 1.120 59 F CA 1.337 59.196 58.000 -0.235 0.000 1.205 59 F CB -0.262 38.465 39.000 -0.455 0.000 0.986 59 F HN -0.025 nan 8.300 nan 0.000 0.470 60 V N 0.679 120.486 119.914 -0.180 0.000 2.453 60 V HA -0.324 3.795 4.120 -0.000 0.000 0.252 60 V C 2.075 178.107 176.094 -0.104 0.000 1.068 60 V CA 2.215 64.408 62.300 -0.178 0.000 1.070 60 V CB -0.729 30.970 31.823 -0.208 0.000 0.664 60 V HN 0.382 nan 8.190 nan 0.000 0.461 61 D N -0.662 119.700 120.400 -0.062 0.000 2.097 61 D HA -0.190 4.449 4.640 -0.000 0.000 0.195 61 D C 1.913 178.215 176.300 0.004 0.000 0.989 61 D CA 1.373 55.364 54.000 -0.016 0.000 0.827 61 D CB -0.224 40.582 40.800 0.009 0.000 0.966 61 D HN 0.500 nan 8.370 nan 0.000 0.456 62 F N 0.964 120.811 119.950 -0.172 0.000 2.171 62 F HA -0.135 4.392 4.527 -0.001 0.000 0.300 62 F C 2.043 177.739 175.800 -0.172 0.000 1.090 62 F CA 0.946 58.845 58.000 -0.168 0.000 1.293 62 F CB -0.002 38.858 39.000 -0.232 0.000 1.013 62 F HN -0.099 nan 8.300 nan 0.000 0.486 63 L N -0.209 120.867 121.223 -0.246 0.000 2.376 63 L HA -0.127 4.213 4.340 -0.000 0.000 0.219 63 L C 2.153 178.917 176.870 -0.177 0.000 1.133 63 L CA 0.746 55.423 54.840 -0.271 0.000 0.816 63 L CB -0.516 41.431 42.059 -0.185 0.000 0.933 63 L HN 0.206 nan 8.230 nan 0.000 0.449 64 Q N -0.353 119.369 119.800 -0.130 0.000 2.269 64 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 64 Q C 0.847 176.792 176.000 -0.092 0.000 0.946 64 Q CA 0.037 55.792 55.803 -0.080 0.000 0.877 64 Q CB 0.194 28.905 28.738 -0.045 0.000 0.963 64 Q HN 0.290 nan 8.270 nan 0.000 0.472 65 N N 1.498 120.119 118.700 -0.132 0.000 2.359 65 N HA -0.078 4.662 4.740 -0.000 0.000 0.261 65 N C -1.787 173.649 175.510 -0.124 0.000 1.267 65 N CA -0.734 52.242 53.050 -0.124 0.000 0.864 65 N CB 0.939 39.325 38.487 -0.170 0.000 1.063 65 N HN 0.032 nan 8.380 nan 0.000 0.474 66 P HA -0.222 nan 4.420 nan 0.000 0.215 66 P C 1.453 178.705 177.300 -0.081 0.000 1.163 66 P CA 1.151 64.211 63.100 -0.067 0.000 0.894 66 P CB 0.159 31.832 31.700 -0.045 0.000 0.791 67 V N 1.408 121.270 119.914 -0.086 0.000 2.218 67 V HA -0.281 3.838 4.120 -0.000 0.000 0.251 67 V C 2.794 178.816 176.094 -0.121 0.000 1.057 67 V CA 2.241 64.485 62.300 -0.092 0.000 1.022 67 V CB -1.381 30.393 31.823 -0.081 0.000 0.645 67 V HN -0.008 nan 8.190 nan 0.000 0.451 68 I N 0.110 120.570 120.570 -0.184 0.000 2.290 68 I HA -0.244 3.925 4.170 -0.000 0.000 0.253 68 I C 2.248 178.293 176.117 -0.121 0.000 1.112 68 I CA 1.801 62.965 61.300 -0.227 0.000 1.377 68 I CB -1.191 36.475 38.000 -0.557 0.000 1.060 68 I HN 0.247 nan 8.210 nan 0.000 0.428 69 V N 0.762 120.610 119.914 -0.110 0.000 2.951 69 V HA -0.110 4.010 4.120 -0.000 0.000 0.255 69 V C 2.353 178.423 176.094 -0.040 0.000 1.088 69 V CA 0.747 63.011 62.300 -0.060 0.000 1.109 69 V CB -0.177 31.611 31.823 -0.059 0.000 0.724 69 V HN 0.240 nan 8.190 nan 0.000 0.471 70 I N -0.338 120.199 120.570 -0.055 0.000 2.206 70 I HA -0.144 4.026 4.170 -0.000 0.000 0.239 70 I C 2.451 178.536 176.117 -0.053 0.000 1.078 70 I CA 1.601 62.872 61.300 -0.049 0.000 1.367 70 I CB -0.749 37.215 38.000 -0.059 0.000 1.078 70 I HN 0.191 nan 8.210 nan 0.000 0.413 71 I N 1.553 122.075 120.570 -0.081 0.000 2.113 71 I HA -0.407 3.763 4.170 -0.000 0.000 0.242 71 I C 2.374 178.478 176.117 -0.022 0.000 1.057 71 I CA 2.031 63.263 61.300 -0.113 0.000 1.314 71 I CB -0.551 37.325 38.000 -0.206 0.000 1.022 71 I HN 0.403 nan 8.210 nan 0.000 0.408 72 N N 0.215 118.948 118.700 0.054 0.000 2.309 72 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 72 N C 1.910 177.459 175.510 0.065 0.000 1.018 72 N CA 0.638 53.767 53.050 0.132 0.000 0.876 72 N CB 0.123 38.699 38.487 0.149 0.000 0.972 72 N HN 0.319 nan 8.380 nan 0.000 0.434 73 L N 0.577 121.811 121.223 0.019 0.000 2.072 73 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 73 L C 2.136 179.001 176.870 -0.009 0.000 1.079 73 L CA 0.677 55.520 54.840 0.005 0.000 0.752 73 L CB -0.213 41.844 42.059 -0.003 0.000 0.906 73 L HN 0.163 nan 8.230 nan 0.000 0.436 74 I N -0.298 120.259 120.570 -0.021 0.000 2.423 74 I HA -0.320 3.850 4.170 -0.000 0.000 0.254 74 I C 2.328 178.424 176.117 -0.035 0.000 1.151 74 I CA 1.395 62.671 61.300 -0.040 0.000 1.421 74 I CB -0.152 37.808 38.000 -0.067 0.000 1.079 74 I HN 0.310 nan 8.210 nan 0.000 0.431 75 T N 0.589 115.140 114.554 -0.005 0.000 2.777 75 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 75 T C 1.797 176.468 174.700 -0.048 0.000 1.040 75 T CA 1.013 63.119 62.100 0.011 0.000 1.141 75 T CB -0.262 68.676 68.868 0.116 0.000 0.868 75 T HN 0.191 nan 8.240 nan 0.000 0.444 76 L N 1.587 122.781 121.223 -0.048 0.000 2.046 76 L HA 0.066 4.405 4.340 -0.000 0.000 0.208 76 L C 2.605 179.452 176.870 -0.039 0.000 1.077 76 L CA 1.766 56.567 54.840 -0.065 0.000 0.747 76 L CB -1.049 40.988 42.059 -0.036 0.000 0.896 76 L HN 0.229 nan 8.230 nan 0.000 0.432 77 A N -0.515 122.289 122.820 -0.026 0.000 1.883 77 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 77 A C 2.441 180.011 177.584 -0.024 0.000 1.186 77 A CA 2.015 54.043 52.037 -0.016 0.000 0.624 77 A CB -1.226 17.761 19.000 -0.022 0.000 0.822 77 A HN 0.583 nan 8.150 nan 0.000 0.444 78 A N -0.009 122.784 122.820 -0.046 0.000 1.834 78 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 78 A C 2.594 180.155 177.584 -0.038 0.000 1.203 78 A CA 2.864 54.867 52.037 -0.056 0.000 0.621 78 A CB -1.520 17.438 19.000 -0.071 0.000 0.841 78 A HN 1.350 nan 8.150 nan 0.000 0.446 79 A N -0.374 122.402 122.820 -0.073 0.000 1.893 79 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 79 A C 2.219 179.801 177.584 -0.003 0.000 1.309 79 A CA 2.124 54.106 52.037 -0.092 0.000 0.681 79 A CB -1.129 17.781 19.000 -0.149 0.000 0.842 79 A HN 0.560 nan 8.150 nan 0.000 0.468 80 L N -1.495 119.740 121.223 0.020 0.000 2.043 80 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 80 L C 2.674 179.613 176.870 0.115 0.000 1.075 80 L CA 1.838 56.733 54.840 0.093 0.000 0.752 80 L CB -0.630 41.489 42.059 0.099 0.000 0.891 80 L HN 0.575 nan 8.230 nan 0.000 0.432 81 L N -0.259 121.007 121.223 0.072 0.000 1.994 81 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 81 L C 2.584 179.503 176.870 0.082 0.000 1.071 81 L CA 2.266 57.149 54.840 0.072 0.000 0.745 81 L CB -0.805 41.254 42.059 -0.001 0.000 0.892 81 L HN 0.308 nan 8.230 nan 0.000 0.431 82 H N -1.349 117.690 119.070 -0.052 0.000 2.319 82 H HA -0.191 4.365 4.556 -0.000 0.000 0.297 82 H C 1.958 177.219 175.328 -0.112 0.000 1.097 82 H CA 2.512 58.516 56.048 -0.073 0.000 1.285 82 H CB -0.360 29.311 29.762 -0.152 0.000 1.368 82 H HN 0.387 nan 8.280 nan 0.000 0.495 83 T N 0.835 115.374 114.554 -0.025 0.000 2.720 83 T HA -0.188 4.161 4.350 -0.000 0.000 0.268 83 T C 1.922 176.475 174.700 -0.244 0.000 1.037 83 T CA 1.576 63.502 62.100 -0.291 0.000 1.144 83 T CB -0.220 68.573 68.868 -0.126 0.000 0.864 83 T HN 0.350 nan 8.240 nan 0.000 0.444 84 K N 0.526 120.971 120.400 0.074 0.000 1.985 84 K HA -0.171 4.148 4.320 -0.000 0.000 0.210 84 K C 2.652 179.352 176.600 0.168 0.000 1.047 84 K CA 2.037 58.490 56.287 0.277 0.000 0.932 84 K CB -0.577 32.138 32.500 0.358 0.000 0.716 84 K HN 0.527 nan 8.250 nan 0.000 0.439 85 T N -0.967 113.642 114.554 0.091 0.000 2.652 85 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 85 T C 1.851 176.557 174.700 0.010 0.000 1.039 85 T CA 1.207 63.351 62.100 0.074 0.000 1.153 85 T CB -0.997 67.914 68.868 0.072 0.000 0.863 85 T HN 0.518 nan 8.240 nan 0.000 0.428 86 W N 1.159 122.224 121.300 -0.392 0.000 2.321 86 W HA -0.164 4.496 4.660 -0.000 0.000 0.306 86 W C 1.690 178.019 176.519 -0.317 0.000 1.217 86 W CA 1.025 58.078 57.345 -0.487 0.000 1.257 86 W CB -0.617 28.264 29.460 -0.965 0.000 1.145 86 W HN 0.256 nan 8.180 nan 0.000 0.509 87 F N 1.182 121.129 119.950 -0.005 0.000 2.216 87 F HA -0.175 4.352 4.527 -0.001 0.000 0.300 87 F C 2.291 178.039 175.800 -0.087 0.000 1.085 87 F CA 1.843 59.785 58.000 -0.097 0.000 1.326 87 F CB -1.087 37.731 39.000 -0.302 0.000 1.027 87 F HN -0.032 nan 8.300 nan 0.000 0.497 88 E N -0.241 120.036 120.200 0.127 0.000 2.418 88 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 88 E C 1.972 178.565 176.600 -0.010 0.000 1.026 88 E CA 0.601 57.048 56.400 0.079 0.000 0.862 88 E CB -0.105 29.651 29.700 0.093 0.000 0.799 88 E HN 0.420 nan 8.360 nan 0.000 0.518 89 L N -0.157 120.999 121.223 -0.111 0.000 2.286 89 L HA 0.196 4.536 4.340 -0.000 0.000 0.203 89 L C 2.549 179.284 176.870 -0.225 0.000 1.068 89 L CA 0.453 55.188 54.840 -0.176 0.000 0.811 89 L CB -0.450 41.465 42.059 -0.241 0.000 0.989 89 L HN 0.055 nan 8.230 nan 0.000 0.467 90 A N 1.724 124.342 122.820 -0.337 0.000 1.896 90 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 90 A C 0.201 177.719 177.584 -0.110 0.000 1.206 90 A CA 2.360 54.241 52.037 -0.259 0.000 0.647 90 A CB -2.112 16.776 19.000 -0.187 0.000 0.828 90 A HN 0.322 nan 8.150 nan 0.000 0.455 91 P HA -0.226 nan 4.420 nan 0.000 0.218 91 P C 0.842 178.125 177.300 -0.028 0.000 1.152 91 P CA 1.777 64.866 63.100 -0.020 0.000 0.857 91 P CB -0.234 31.468 31.700 0.003 0.000 0.787 92 K N -0.561 119.812 120.400 -0.045 0.000 2.632 92 K HA 0.150 4.470 4.320 -0.000 0.000 0.196 92 K C 1.161 177.737 176.600 -0.039 0.000 1.023 92 K CA 0.342 56.608 56.287 -0.035 0.000 1.098 92 K CB -0.228 32.251 32.500 -0.035 0.000 0.862 92 K HN 0.093 nan 8.250 nan 0.000 0.504 93 A N -0.275 122.520 122.820 -0.043 0.000 2.628 93 A HA 0.402 4.722 4.320 -0.000 0.000 0.267 93 A C -0.058 177.514 177.584 -0.021 0.000 1.159 93 A CA -0.297 51.718 52.037 -0.036 0.000 0.972 93 A CB 0.733 19.701 19.000 -0.053 0.000 1.211 93 A HN 0.159 nan 8.150 nan 0.000 0.576 94 A N 0.539 123.349 122.820 -0.015 0.000 2.330 94 A HA 0.649 4.969 4.320 -0.000 0.000 0.327 94 A C -0.450 177.132 177.584 -0.004 0.000 1.155 94 A CA -0.578 51.456 52.037 -0.006 0.000 0.803 94 A CB 0.542 19.541 19.000 -0.001 0.000 1.208 94 A HN 0.141 nan 8.150 nan 0.000 0.477 95 N N 2.696 121.395 118.700 -0.001 0.000 2.918 95 N HA 0.349 5.089 4.740 -0.000 0.000 0.270 95 N C -1.340 174.171 175.510 0.001 0.000 1.536 95 N CA -0.196 52.853 53.050 -0.000 0.000 0.877 95 N CB -0.144 38.342 38.487 -0.001 0.000 1.190 95 N HN 0.488 nan 8.380 nan 0.000 0.492 96 I N 1.249 121.821 120.570 0.003 0.000 2.566 96 I HA 0.464 4.634 4.170 -0.000 0.000 0.303 96 I C 0.471 176.590 176.117 0.003 0.000 0.983 96 I CA -0.595 60.707 61.300 0.004 0.000 1.235 96 I CB 1.523 39.526 38.000 0.005 0.000 1.386 96 I HN 0.176 nan 8.210 nan 0.000 0.494 97 I N 5.231 125.803 120.570 0.003 0.000 2.439 97 I HA 0.406 4.576 4.170 -0.000 0.000 0.285 97 I C -0.807 175.312 176.117 0.003 0.000 1.021 97 I CA -0.895 60.407 61.300 0.003 0.000 1.091 97 I CB 1.523 39.525 38.000 0.002 0.000 1.242 97 I HN 0.274 nan 8.210 nan 0.000 0.439 98 V N 2.683 122.599 119.914 0.003 0.000 2.581 98 V HA 0.682 4.802 4.120 -0.000 0.000 0.303 98 V C 0.135 176.231 176.094 0.003 0.000 1.041 98 V CA -0.543 61.758 62.300 0.003 0.000 0.907 98 V CB 1.465 33.290 31.823 0.003 0.000 0.994 98 V HN 0.911 nan 8.190 nan 0.000 0.442 99 K N 2.029 122.431 120.400 0.002 0.000 1.909 99 K HA -0.253 4.067 4.320 -0.000 0.000 0.242 99 K C 0.146 176.747 176.600 0.002 0.000 1.617 99 K CA 1.803 58.091 56.287 0.002 0.000 0.522 99 K CB -1.195 31.306 32.500 0.002 0.000 0.770 99 K HN 0.954 nan 8.250 nan 0.000 0.792 100 D N 0.919 121.320 120.400 0.002 0.000 2.501 100 D HA 0.184 4.824 4.640 -0.000 0.000 0.224 100 D C -0.608 175.693 176.300 0.002 0.000 1.202 100 D CA 0.104 54.105 54.000 0.002 0.000 0.829 100 D CB 0.454 41.255 40.800 0.001 0.000 1.023 100 D HN 0.200 nan 8.370 nan 0.000 0.499 101 E N 0.484 120.685 120.200 0.002 0.000 2.239 101 E HA 0.255 4.605 4.350 -0.000 0.000 0.261 101 E C -0.269 176.332 176.600 0.003 0.000 1.016 101 E CA -0.850 55.552 56.400 0.002 0.000 0.882 101 E CB 1.684 31.386 29.700 0.002 0.000 1.190 101 E HN -0.117 nan 8.360 nan 0.000 0.415 102 K N 2.510 122.912 120.400 0.003 0.000 2.262 102 K HA 0.212 4.532 4.320 -0.000 0.000 0.282 102 K C -0.001 176.601 176.600 0.004 0.000 1.066 102 K CA -0.332 55.957 56.287 0.003 0.000 0.901 102 K CB 0.418 32.919 32.500 0.003 0.000 1.089 102 K HN 0.401 nan 8.250 nan 0.000 0.476 103 M N 2.174 121.776 119.600 0.004 0.000 2.167 103 M HA 0.343 4.823 4.480 -0.000 0.000 0.300 103 M C 0.551 176.855 176.300 0.006 0.000 1.171 103 M CA -0.069 55.234 55.300 0.005 0.000 1.171 103 M CB 0.493 33.097 32.600 0.006 0.000 1.396 103 M HN 0.532 nan 8.290 nan 0.000 0.466 104 G N -0.437 108.368 108.800 0.008 0.000 2.613 104 G HA2 0.617 4.577 3.960 -0.000 0.000 0.303 104 G HA3 0.617 4.577 3.960 -0.000 0.000 0.303 104 G C -2.281 172.627 174.900 0.013 0.000 1.312 104 G CA -1.345 43.761 45.100 0.010 0.000 1.036 104 G HN 0.615 nan 8.290 nan 0.000 0.513 105 P HA 0.022 nan 4.420 nan 0.000 0.219 105 P C 1.242 178.560 177.300 0.030 0.000 1.154 105 P CA 1.067 64.181 63.100 0.023 0.000 0.826 105 P CB 0.128 31.843 31.700 0.025 0.000 0.795 106 E N 1.004 121.221 120.200 0.029 0.000 2.217 106 E HA -0.230 4.119 4.350 -0.000 0.000 0.219 106 E C -0.676 175.943 176.600 0.032 0.000 1.070 106 E CA 1.906 58.325 56.400 0.031 0.000 0.889 106 E CB -2.787 26.925 29.700 0.020 0.000 0.768 106 E HN 0.387 nan 8.360 nan 0.000 0.465 107 P HA -0.018 nan 4.420 nan 0.000 0.217 107 P C 1.355 178.667 177.300 0.020 0.000 1.154 107 P CA 0.879 63.991 63.100 0.019 0.000 0.841 107 P CB 0.048 31.756 31.700 0.013 0.000 0.788 108 I N -0.678 119.904 120.570 0.020 0.000 2.202 108 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 108 I C 2.289 178.410 176.117 0.007 0.000 1.091 108 I CA 1.210 62.518 61.300 0.014 0.000 1.368 108 I CB -0.625 37.387 38.000 0.019 0.000 1.058 108 I HN -0.164 nan 8.210 nan 0.000 0.410 109 I N 0.868 121.459 120.570 0.035 0.000 2.181 109 I HA -0.410 3.760 4.170 -0.000 0.000 0.247 109 I C 2.508 178.677 176.117 0.088 0.000 1.081 109 I CA 1.812 63.150 61.300 0.063 0.000 1.340 109 I CB -0.787 37.294 38.000 0.134 0.000 1.036 109 I HN 0.312 nan 8.210 nan 0.000 0.417 110 K N 0.783 121.228 120.400 0.076 0.000 2.026 110 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 110 K C 2.313 178.940 176.600 0.045 0.000 1.048 110 K CA 2.091 58.422 56.287 0.074 0.000 0.929 110 K CB -0.126 32.394 32.500 0.033 0.000 0.713 110 K HN 0.415 nan 8.250 nan 0.000 0.439 111 S N 1.483 117.181 115.700 -0.003 0.000 2.387 111 S HA -0.062 4.408 4.470 -0.000 0.000 0.226 111 S C 2.008 176.548 174.600 -0.101 0.000 1.026 111 S CA 0.687 58.872 58.200 -0.025 0.000 0.972 111 S CB -0.484 62.706 63.200 -0.016 0.000 0.814 111 S HN 0.172 nan 8.310 nan 0.000 0.477 112 L N -0.709 120.378 121.223 -0.228 0.000 2.187 112 L HA -0.094 4.246 4.340 -0.000 0.000 0.213 112 L C 2.356 178.697 176.870 -0.881 0.000 1.100 112 L CA 1.387 55.894 54.840 -0.555 0.000 0.765 112 L CB -0.341 41.263 42.059 -0.758 0.000 0.904 112 L HN 0.422 nan 8.230 nan 0.000 0.437 113 W N -1.092 119.842 121.300 -0.610 0.000 2.480 113 W HA -0.044 4.615 4.660 -0.000 0.000 0.299 113 W C 2.647 179.043 176.519 -0.205 0.000 1.187 113 W CA 0.592 57.681 57.345 -0.428 0.000 1.347 113 W CB -0.109 29.183 29.460 -0.281 0.000 1.121 113 W HN 0.049 nan 8.180 nan 0.000 0.533 114 A N 0.302 123.187 122.820 0.109 0.000 1.873 114 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 114 A C 1.870 179.484 177.584 0.050 0.000 1.193 114 A CA 2.667 54.741 52.037 0.061 0.000 0.629 114 A CB -1.333 17.682 19.000 0.024 0.000 0.826 114 A HN 0.109 nan 8.150 nan 0.000 0.447 115 V N -0.700 119.223 119.914 0.015 0.000 2.380 115 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 115 V C 2.595 178.721 176.094 0.055 0.000 1.063 115 V CA 2.538 64.851 62.300 0.022 0.000 1.055 115 V CB -1.694 30.135 31.823 0.011 0.000 0.657 115 V HN 0.584 nan 8.190 nan 0.000 0.455 116 T N 0.025 114.624 114.554 0.075 0.000 2.674 116 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 116 T C 2.016 176.808 174.700 0.153 0.000 1.039 116 T CA 1.756 63.945 62.100 0.148 0.000 1.150 116 T CB -0.259 68.752 68.868 0.238 0.000 0.864 116 T HN 0.254 nan 8.240 nan 0.000 0.427 117 V N 1.205 121.221 119.914 0.170 0.000 2.252 117 V HA -0.198 3.921 4.120 -0.000 0.000 0.249 117 V C 2.608 178.740 176.094 0.063 0.000 1.056 117 V CA 1.729 64.097 62.300 0.113 0.000 1.022 117 V CB -0.626 31.241 31.823 0.073 0.000 0.641 117 V HN 0.326 nan 8.190 nan 0.000 0.445 118 V N -0.132 119.809 119.914 0.045 0.000 2.261 118 V HA -0.244 3.875 4.120 -0.000 0.000 0.246 118 V C 2.660 178.766 176.094 0.020 0.000 1.047 118 V CA 2.003 64.313 62.300 0.017 0.000 1.015 118 V CB -1.229 30.598 31.823 0.006 0.000 0.642 118 V HN 0.578 nan 8.190 nan 0.000 0.446 119 A N 0.340 123.181 122.820 0.035 0.000 1.873 119 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 119 A C 2.402 180.010 177.584 0.039 0.000 1.193 119 A CA 2.875 54.933 52.037 0.034 0.000 0.629 119 A CB -1.358 17.669 19.000 0.044 0.000 0.826 119 A HN 0.535 nan 8.150 nan 0.000 0.447 120 T N 0.318 114.906 114.554 0.056 0.000 2.714 120 T HA -0.235 4.114 4.350 -0.000 0.000 0.268 120 T C 1.729 176.455 174.700 0.043 0.000 1.036 120 T CA 1.917 64.052 62.100 0.059 0.000 1.148 120 T CB -0.565 68.350 68.868 0.078 0.000 0.856 120 T HN 0.487 nan 8.240 nan 0.000 0.462 121 I N 0.448 121.033 120.570 0.024 0.000 2.260 121 I HA -0.059 4.111 4.170 -0.000 0.000 0.237 121 I C 2.438 178.555 176.117 -0.000 0.000 1.075 121 I CA 0.487 61.787 61.300 0.000 0.000 1.376 121 I CB -0.594 37.386 38.000 -0.032 0.000 1.107 121 I HN 0.000 nan 8.210 nan 0.000 0.420 122 V N 1.240 121.143 119.914 -0.019 0.000 2.511 122 V HA -0.296 3.824 4.120 -0.000 0.000 0.257 122 V C 2.268 178.395 176.094 0.055 0.000 1.088 122 V CA 1.799 64.095 62.300 -0.007 0.000 1.098 122 V CB -0.759 31.051 31.823 -0.022 0.000 0.674 122 V HN 0.326 nan 8.190 nan 0.000 0.470 123 I N -1.117 119.483 120.570 0.050 0.000 2.339 123 I HA -0.065 4.104 4.170 -0.000 0.000 0.245 123 I C 2.092 178.258 176.117 0.082 0.000 1.096 123 I CA 1.175 62.512 61.300 0.063 0.000 1.408 123 I CB -0.299 37.731 38.000 0.050 0.000 1.092 123 I HN 0.143 nan 8.210 nan 0.000 0.423 124 L N -0.880 120.386 121.223 0.073 0.000 2.261 124 L HA -0.234 4.105 4.340 -0.000 0.000 0.216 124 L C 2.292 179.204 176.870 0.068 0.000 1.114 124 L CA 1.214 56.100 54.840 0.077 0.000 0.777 124 L CB -0.408 41.691 42.059 0.067 0.000 0.910 124 L HN 0.259 nan 8.230 nan 0.000 0.440 125 F N -0.915 118.939 119.950 -0.160 0.000 2.416 125 F HA -0.070 4.457 4.527 -0.000 0.000 0.296 125 F C 1.984 177.783 175.800 -0.001 0.000 1.099 125 F CA 0.797 58.612 58.000 -0.309 0.000 1.427 125 F CB 0.108 38.934 39.000 -0.291 0.000 1.079 125 F HN -0.264 nan 8.300 nan 0.000 0.536 126 V N 0.259 120.289 119.914 0.194 0.000 2.273 126 V HA -0.160 3.960 4.120 -0.000 0.000 0.242 126 V C 2.681 178.827 176.094 0.087 0.000 1.035 126 V CA 1.720 64.093 62.300 0.122 0.000 1.013 126 V CB -1.329 30.546 31.823 0.086 0.000 0.652 126 V HN 0.350 nan 8.190 nan 0.000 0.452 127 A N -0.906 121.965 122.820 0.086 0.000 2.070 127 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 127 A C 2.114 179.762 177.584 0.107 0.000 1.159 127 A CA 1.501 53.590 52.037 0.085 0.000 0.656 127 A CB -0.334 18.718 19.000 0.087 0.000 0.800 127 A HN 0.521 nan 8.150 nan 0.000 0.453 128 L N -3.184 118.125 121.223 0.144 0.000 2.537 128 L HA 0.130 4.470 4.340 -0.000 0.000 0.224 128 L C 2.047 179.073 176.870 0.261 0.000 1.065 128 L CA 0.365 55.334 54.840 0.216 0.000 0.860 128 L CB 0.003 42.246 42.059 0.306 0.000 1.086 128 L HN 0.370 nan 8.230 nan 0.000 0.482 129 Y N -1.674 118.534 120.300 -0.153 0.000 2.439 129 Y HA 0.105 4.655 4.550 -0.000 0.000 0.281 129 Y C 1.160 176.879 175.900 -0.303 0.000 1.145 129 Y CA -1.142 56.773 58.100 -0.308 0.000 1.252 129 Y CB -0.787 37.245 38.460 -0.715 0.000 1.271 129 Y HN -0.076 nan 8.280 nan 0.000 0.516 130 W N 0.000 121.133 121.300 -0.279 0.000 2.388 130 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 130 W CA 0.000 57.230 57.345 -0.192 0.000 1.226 130 W CB 0.000 29.353 29.460 -0.178 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535