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 2rnf_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQDGMYQRFL RQHVHPEETG GSDRYcNLMM QRRKMTLYHc KRFNTFIHED DATA SEQUENCE IWNIRSIcST TNIQcKNGKM NcHEGVVKVT DcRDTGSSRA PNcRYRAIAS DATA SEQUENCE TRRVVIAcEG NPQVPVHFDG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.335 176.300 0.058 0.000 1.140 0 M CA 0.000 55.327 55.300 0.044 0.000 0.988 0 M CB 0.000 32.622 32.600 0.036 0.000 1.302 1 Q N 2.178 122.004 119.800 0.044 0.000 2.119 1 Q HA -0.059 4.284 4.340 0.004 0.000 0.201 1 Q C 1.332 177.378 176.000 0.078 0.000 0.972 1 Q CA 2.378 58.208 55.803 0.045 0.000 0.847 1 Q CB -0.041 28.700 28.738 0.006 0.000 0.903 1 Q HN 0.491 nan 8.270 nan 0.000 0.433 2 D N -0.385 120.059 120.400 0.074 0.000 2.103 2 D HA -0.060 4.582 4.640 0.004 0.000 0.199 2 D C 1.947 178.344 176.300 0.162 0.000 0.978 2 D CA 1.395 55.465 54.000 0.117 0.000 0.829 2 D CB -0.452 40.396 40.800 0.080 0.000 0.981 2 D HN 0.367 nan 8.370 nan 0.000 0.464 3 G N 0.312 109.181 108.800 0.115 0.000 2.448 3 G HA2 -0.201 3.761 3.960 0.004 0.000 0.219 3 G HA3 -0.201 3.761 3.960 0.004 0.000 0.219 3 G C 1.527 176.507 174.900 0.133 0.000 1.127 3 G CA 0.389 45.554 45.100 0.109 0.000 0.766 3 G HN 0.118 nan 8.290 nan 0.000 0.552 4 M N -0.912 118.781 119.600 0.156 0.000 2.236 4 M HA 0.146 4.628 4.480 0.004 0.000 0.266 4 M C 2.199 178.657 176.300 0.264 0.000 1.070 4 M CA 0.383 55.796 55.300 0.188 0.000 1.137 4 M CB -0.945 31.753 32.600 0.163 0.000 1.378 4 M HN 0.312 nan 8.290 nan 0.000 0.426 5 Y N 1.701 122.067 120.300 0.110 0.000 2.049 5 Y HA -0.289 4.262 4.550 0.003 0.000 0.277 5 Y C 2.437 178.445 175.900 0.181 0.000 1.143 5 Y CA 2.186 60.362 58.100 0.127 0.000 1.115 5 Y CB -0.711 37.794 38.460 0.075 0.000 0.975 5 Y HN 0.278 nan 8.280 nan 0.000 0.487 6 Q N -0.451 119.405 119.800 0.094 0.000 2.226 6 Q HA -0.222 4.120 4.340 0.004 0.000 0.204 6 Q C 2.405 178.409 176.000 0.006 0.000 0.975 6 Q CA 1.714 57.506 55.803 -0.019 0.000 0.866 6 Q CB -0.188 28.578 28.738 0.046 0.000 0.915 6 Q HN 0.433 nan 8.270 nan 0.000 0.440 7 R N -0.467 120.080 120.500 0.078 0.000 2.073 7 R HA -0.136 4.206 4.340 0.004 0.000 0.229 7 R C 1.891 178.239 176.300 0.080 0.000 1.120 7 R CA 1.130 57.273 56.100 0.071 0.000 0.967 7 R CB -0.237 30.132 30.300 0.115 0.000 0.862 7 R HN 0.275 nan 8.270 nan 0.000 0.436 8 F N 0.452 120.413 119.950 0.018 0.000 2.146 8 F HA -0.120 4.408 4.527 0.002 0.000 0.298 8 F C 1.548 177.344 175.800 -0.008 0.000 1.096 8 F CA 0.959 59.005 58.000 0.076 0.000 1.275 8 F CB -0.074 39.010 39.000 0.139 0.000 1.008 8 F HN 0.023 nan 8.300 nan 0.000 0.480 9 L N 1.337 122.581 121.223 0.036 0.000 2.083 9 L HA -0.153 4.189 4.340 0.004 0.000 0.209 9 L C 2.527 179.317 176.870 -0.133 0.000 1.083 9 L CA 2.007 56.797 54.840 -0.084 0.000 0.752 9 L CB -1.329 40.624 42.059 -0.177 0.000 0.899 9 L HN 0.306 nan 8.230 nan 0.000 0.433 10 R N -1.555 118.867 120.500 -0.130 0.000 2.276 10 R HA -0.035 4.307 4.340 0.004 0.000 0.203 10 R C 1.750 177.939 176.300 -0.185 0.000 1.017 10 R CA 0.792 56.813 56.100 -0.133 0.000 1.010 10 R CB -0.117 30.125 30.300 -0.096 0.000 0.900 10 R HN 0.400 nan 8.270 nan 0.000 0.469 11 Q N -0.527 119.080 119.800 -0.322 0.000 2.481 11 Q HA 0.094 4.436 4.340 0.004 0.000 0.219 11 Q C 0.671 176.312 176.000 -0.598 0.000 0.920 11 Q CA 0.421 55.917 55.803 -0.511 0.000 0.915 11 Q CB 0.671 28.933 28.738 -0.793 0.000 1.057 11 Q HN 0.584 nan 8.270 nan 0.000 0.581 12 H N -0.549 118.307 119.070 -0.356 0.000 2.528 12 H HA 0.328 4.886 4.556 0.003 0.000 0.282 12 H C -0.546 174.664 175.328 -0.197 0.000 1.097 12 H CA 0.143 55.970 56.048 -0.369 0.000 1.121 12 H CB 0.832 30.226 29.762 -0.613 0.000 1.590 12 H HN -0.078 nan 8.280 nan 0.000 0.553 13 V N 1.168 121.066 119.914 -0.027 0.000 2.531 13 V HA 0.261 4.383 4.120 0.004 0.000 0.301 13 V C -0.376 175.788 176.094 0.118 0.000 1.034 13 V CA -0.675 61.647 62.300 0.037 0.000 0.865 13 V CB 2.829 34.661 31.823 0.014 0.000 0.995 13 V HN 0.478 nan 8.190 nan 0.000 0.424 14 H N 4.722 123.785 119.070 -0.011 0.000 3.139 14 H HA 0.279 4.839 4.556 0.007 0.000 0.322 14 H C -3.005 172.394 175.328 0.119 0.000 1.345 14 H CA -1.275 54.782 56.048 0.015 0.000 1.637 14 H CB 2.674 32.417 29.762 -0.031 0.000 1.959 14 H HN 0.483 nan 8.280 nan 0.000 0.586 15 P HA -0.011 nan 4.420 nan 0.000 0.274 15 P C 0.201 177.416 177.300 -0.141 0.000 1.260 15 P CA 0.310 63.400 63.100 -0.017 0.000 0.793 15 P CB 0.482 32.204 31.700 0.036 0.000 1.048 16 E N -2.226 117.932 120.200 -0.070 0.000 3.065 16 E HA -0.299 4.053 4.350 0.004 0.000 0.277 16 E C -0.735 175.763 176.600 -0.170 0.000 1.008 16 E CA 1.351 57.693 56.400 -0.096 0.000 0.864 16 E CB -1.347 28.307 29.700 -0.077 0.000 1.439 16 E HN 0.424 nan 8.360 nan 0.000 0.445 17 E N -0.553 119.516 120.200 -0.218 0.000 2.264 17 E HA 0.426 4.778 4.350 0.004 0.000 0.260 17 E C 1.029 177.329 176.600 -0.500 0.000 0.961 17 E CA 0.343 56.534 56.400 -0.349 0.000 0.834 17 E CB 1.637 31.110 29.700 -0.379 0.000 1.230 17 E HN 0.306 nan 8.360 nan 0.000 0.412 18 T N -3.010 111.177 114.554 -0.613 0.000 2.989 18 T HA 0.272 4.624 4.350 0.004 0.000 0.250 18 T C 1.208 175.448 174.700 -0.767 0.000 0.981 18 T CA 0.611 62.377 62.100 -0.557 0.000 0.980 18 T CB 0.214 68.897 68.868 -0.308 0.000 1.133 18 T HN 0.675 nan 8.240 nan 0.000 0.489 19 G N 1.860 110.091 108.800 -0.948 0.000 2.651 19 G HA2 0.041 4.003 3.960 0.004 0.000 0.315 19 G HA3 0.041 4.003 3.960 0.004 0.000 0.315 19 G C 1.261 175.842 174.900 -0.531 0.000 1.258 19 G CA 1.585 45.957 45.100 -1.213 0.000 1.002 19 G HN 1.750 nan 8.290 nan 0.000 0.551 20 G N -1.755 106.900 108.800 -0.241 0.000 2.257 20 G HA2 -0.040 3.923 3.960 0.004 0.000 0.267 20 G HA3 -0.040 3.923 3.960 0.004 0.000 0.267 20 G C 1.020 175.933 174.900 0.021 0.000 0.984 20 G CA 2.019 47.090 45.100 -0.049 0.000 0.626 20 G HN 2.403 nan 8.290 nan 0.000 0.540 21 S N 0.055 115.772 115.700 0.028 0.000 2.562 21 S HA 0.508 4.980 4.470 0.004 0.000 0.275 21 S C 1.211 175.934 174.600 0.205 0.000 1.281 21 S CA 0.434 58.701 58.200 0.111 0.000 1.045 21 S CB 1.153 64.415 63.200 0.105 0.000 0.962 21 S HN 0.142 nan 8.310 nan 0.000 0.503 22 D N 2.731 123.224 120.400 0.155 0.000 2.117 22 D HA -0.079 4.563 4.640 0.004 0.000 0.198 22 D C 1.991 178.388 176.300 0.162 0.000 0.982 22 D CA 1.184 55.282 54.000 0.164 0.000 0.828 22 D CB -0.216 40.655 40.800 0.119 0.000 0.967 22 D HN 0.755 nan 8.370 nan 0.000 0.464 23 R N -0.409 120.171 120.500 0.133 0.000 2.120 23 R HA -0.204 4.138 4.340 0.004 0.000 0.234 23 R C 2.273 178.640 176.300 0.112 0.000 1.123 23 R CA 1.052 57.215 56.100 0.105 0.000 0.975 23 R CB -0.633 29.716 30.300 0.083 0.000 0.866 23 R HN 0.264 nan 8.270 nan 0.000 0.446 24 Y N 0.202 120.522 120.300 0.032 0.000 2.163 24 Y HA -0.211 4.345 4.550 0.009 0.000 0.288 24 Y C 2.131 178.037 175.900 0.009 0.000 1.136 24 Y CA 1.638 59.745 58.100 0.013 0.000 1.147 24 Y CB -0.631 37.846 38.460 0.028 0.000 0.987 24 Y HN 0.145 nan 8.280 nan 0.000 0.509 25 c N 1.146 119.777 118.600 0.051 0.000 2.425 25 c HA -0.186 4.386 4.570 0.004 0.000 0.277 25 c C 2.474 176.477 174.090 -0.146 0.000 1.280 25 c CA 1.455 57.762 56.329 -0.038 0.000 1.744 25 c CB -1.347 41.252 42.510 0.147 0.000 1.989 25 c HN 0.647 nan 8.230 nan 0.000 0.491 26 N N 0.861 119.562 118.700 0.003 0.000 2.142 26 N HA -0.055 4.687 4.740 0.004 0.000 0.186 26 N C 1.485 176.952 175.510 -0.072 0.000 1.023 26 N CA 0.938 54.016 53.050 0.048 0.000 0.852 26 N CB -0.579 37.966 38.487 0.098 0.000 0.998 26 N HN 0.244 nan 8.380 nan 0.000 0.424 27 L N 0.733 121.882 121.223 -0.124 0.000 2.017 27 L HA 0.022 4.364 4.340 0.004 0.000 0.208 27 L C 2.115 178.817 176.870 -0.280 0.000 1.073 27 L CA 1.403 56.141 54.840 -0.171 0.000 0.745 27 L CB -0.708 41.256 42.059 -0.157 0.000 0.894 27 L HN 0.147 nan 8.230 nan 0.000 0.432 28 M N -1.829 117.496 119.600 -0.457 0.000 2.200 28 M HA -0.126 4.356 4.480 0.004 0.000 0.265 28 M C 2.108 178.204 176.300 -0.340 0.000 1.066 28 M CA 1.345 56.294 55.300 -0.586 0.000 1.127 28 M CB -0.760 31.166 32.600 -1.122 0.000 1.379 28 M HN 0.216 nan 8.290 nan 0.000 0.420 29 M N -0.585 118.862 119.600 -0.254 0.000 2.229 29 M HA -0.171 4.311 4.480 0.004 0.000 0.264 29 M C 2.061 178.255 176.300 -0.176 0.000 1.063 29 M CA 1.365 56.536 55.300 -0.216 0.000 1.114 29 M CB -1.156 31.133 32.600 -0.518 0.000 1.387 29 M HN 0.420 nan 8.290 nan 0.000 0.420 30 Q N 0.813 120.518 119.800 -0.159 0.000 2.020 30 Q HA -0.124 4.218 4.340 0.004 0.000 0.198 30 Q C 2.047 177.959 176.000 -0.146 0.000 0.974 30 Q CA 1.270 56.998 55.803 -0.125 0.000 0.829 30 Q CB 0.042 28.726 28.738 -0.090 0.000 0.894 30 Q HN 0.400 nan 8.270 nan 0.000 0.433 31 R N -0.057 120.342 120.500 -0.168 0.000 2.159 31 R HA -0.064 4.278 4.340 0.004 0.000 0.237 31 R C 1.595 177.790 176.300 -0.175 0.000 1.131 31 R CA 1.117 57.115 56.100 -0.170 0.000 0.982 31 R CB -0.117 30.063 30.300 -0.200 0.000 0.868 31 R HN 0.088 nan 8.270 nan 0.000 0.453 32 R N 0.962 121.349 120.500 -0.188 0.000 2.752 32 R HA 0.043 4.385 4.340 0.004 0.000 0.279 32 R C -0.515 175.700 176.300 -0.142 0.000 1.212 32 R CA -0.179 55.822 56.100 -0.164 0.000 1.169 32 R CB 0.254 30.464 30.300 -0.149 0.000 1.286 32 R HN -0.166 nan 8.270 nan 0.000 0.564 33 K N -0.062 120.249 120.400 -0.148 0.000 3.730 33 K HA -0.220 4.102 4.320 0.004 0.000 0.276 33 K C -0.019 176.477 176.600 -0.173 0.000 0.904 33 K CA 0.868 57.059 56.287 -0.160 0.000 0.741 33 K CB -0.785 31.632 32.500 -0.138 0.000 1.542 33 K HN 0.365 nan 8.250 nan 0.000 0.446 34 M N -0.749 118.747 119.600 -0.172 0.000 2.414 34 M HA 0.052 4.534 4.480 0.004 0.000 0.357 34 M C 0.416 176.626 176.300 -0.150 0.000 1.059 34 M CA 0.499 55.697 55.300 -0.170 0.000 0.959 34 M CB 0.980 33.485 32.600 -0.159 0.000 1.522 34 M HN 0.305 nan 8.290 nan 0.000 0.551 35 T N -3.137 111.319 114.554 -0.164 0.000 3.475 35 T HA 0.276 4.628 4.350 0.004 0.000 0.310 35 T C 0.918 175.511 174.700 -0.180 0.000 0.963 35 T CA -0.368 61.669 62.100 -0.104 0.000 0.985 35 T CB -0.114 68.756 68.868 0.002 0.000 1.198 35 T HN 0.201 nan 8.240 nan 0.000 0.508 36 L N -0.288 120.740 121.223 -0.326 0.000 1.988 36 L HA 0.061 4.403 4.340 0.004 0.000 0.207 36 L C 1.699 178.261 176.870 -0.513 0.000 1.071 36 L CA 1.770 56.304 54.840 -0.511 0.000 0.744 36 L CB -0.128 41.467 42.059 -0.772 0.000 0.893 36 L HN 0.376 nan 8.230 nan 0.000 0.433 37 Y N -2.528 117.743 120.300 -0.047 0.000 2.581 37 Y HA 0.135 4.688 4.550 0.004 0.000 0.271 37 Y C 0.605 176.626 175.900 0.201 0.000 1.100 37 Y CA -0.646 57.528 58.100 0.123 0.000 1.281 37 Y CB 0.081 38.700 38.460 0.266 0.000 1.237 37 Y HN 0.318 nan 8.280 nan 0.000 0.514 38 H N -3.487 115.667 119.070 0.141 0.000 2.894 38 H HA 0.655 5.213 4.556 0.004 0.000 0.368 38 H C -1.248 174.124 175.328 0.075 0.000 1.181 38 H CA -1.641 54.465 56.048 0.096 0.000 1.146 38 H CB 0.956 30.776 29.762 0.098 0.000 1.839 38 H HN -0.166 nan 8.280 nan 0.000 0.557 39 c N 1.699 120.386 118.600 0.145 0.000 2.369 39 c HA 0.283 4.856 4.570 0.004 0.000 0.358 39 c C 0.470 174.662 174.090 0.169 0.000 1.274 39 c CA -0.561 55.840 56.329 0.120 0.000 1.935 39 c CB -0.056 42.477 42.510 0.038 0.000 2.431 39 c HN 0.693 nan 8.230 nan 0.000 0.545 40 K N 1.893 122.416 120.400 0.206 0.000 2.350 40 K HA 0.082 4.404 4.320 0.004 0.000 0.279 40 K C 1.229 177.985 176.600 0.259 0.000 1.027 40 K CA -0.119 56.280 56.287 0.187 0.000 0.969 40 K CB 0.555 33.104 32.500 0.082 0.000 0.954 40 K HN 0.644 nan 8.250 nan 0.000 0.474 41 R N 3.033 123.651 120.500 0.197 0.000 2.066 41 R HA -0.031 4.311 4.340 0.004 0.000 0.232 41 R C -0.167 176.321 176.300 0.314 0.000 1.131 41 R CA 1.603 57.816 56.100 0.188 0.000 0.955 41 R CB -0.043 30.338 30.300 0.134 0.000 0.851 41 R HN 0.500 nan 8.270 nan 0.000 0.432 42 F N -0.207 119.782 119.950 0.064 0.000 2.601 42 F HA 0.535 5.063 4.527 0.002 0.000 0.309 42 F C -1.649 174.088 175.800 -0.104 0.000 1.089 42 F CA -1.608 56.392 58.000 0.001 0.000 0.940 42 F CB 1.769 40.749 39.000 -0.034 0.000 1.273 42 F HN 0.094 nan 8.300 nan 0.000 0.450 43 N N 1.326 119.541 118.700 -0.808 0.000 2.446 43 N HA 0.495 5.237 4.740 0.004 0.000 0.272 43 N C -2.038 172.727 175.510 -1.242 0.000 1.127 43 N CA -0.301 52.185 53.050 -0.940 0.000 0.896 43 N CB 2.291 40.310 38.487 -0.781 0.000 1.658 43 N HN 0.485 nan 8.380 nan 0.000 0.483 44 T N 2.554 116.420 114.554 -1.146 0.000 2.792 44 T HA 0.498 4.850 4.350 0.004 0.000 0.280 44 T C -1.139 173.178 174.700 -0.638 0.000 0.990 44 T CA -0.172 61.374 62.100 -0.922 0.000 0.960 44 T CB 0.051 68.245 68.868 -1.122 0.000 0.939 44 T HN 0.245 nan 8.240 nan 0.000 0.439 45 F N 3.183 123.008 119.950 -0.209 0.000 2.411 45 F HA 0.526 5.054 4.527 0.001 0.000 0.352 45 F C 0.387 175.986 175.800 -0.335 0.000 1.123 45 F CA -1.542 56.335 58.000 -0.205 0.000 1.044 45 F CB 0.524 39.452 39.000 -0.121 0.000 1.135 45 F HN 0.385 nan 8.300 nan 0.000 0.461 46 I N 4.052 124.603 120.570 -0.031 0.000 2.395 46 I HA 0.170 4.342 4.170 0.004 0.000 0.289 46 I C 0.396 176.405 176.117 -0.180 0.000 1.023 46 I CA -0.418 60.846 61.300 -0.060 0.000 1.350 46 I CB 0.646 38.714 38.000 0.115 0.000 1.409 46 I HN 0.480 nan 8.210 nan 0.000 0.507 47 H N 5.625 124.765 119.070 0.117 0.000 2.579 47 H HA 0.362 4.920 4.556 0.003 0.000 0.289 47 H C -0.280 175.068 175.328 0.035 0.000 1.270 47 H CA -0.066 56.009 56.048 0.046 0.000 1.060 47 H CB -0.101 29.659 29.762 -0.002 0.000 1.554 47 H HN 0.569 nan 8.280 nan 0.000 0.515 48 E N 0.452 120.722 120.200 0.117 0.000 2.355 48 E HA 0.212 4.564 4.350 0.004 0.000 0.261 48 E C -0.274 176.388 176.600 0.103 0.000 0.943 48 E CA -0.872 55.589 56.400 0.102 0.000 0.806 48 E CB 1.664 31.420 29.700 0.092 0.000 1.286 48 E HN 0.178 nan 8.360 nan 0.000 0.424 49 D N 0.725 121.191 120.400 0.110 0.000 2.345 49 D HA 0.084 4.726 4.640 0.004 0.000 0.247 49 D C 1.437 177.837 176.300 0.167 0.000 1.108 49 D CA -0.176 53.906 54.000 0.137 0.000 0.894 49 D CB 1.099 41.999 40.800 0.166 0.000 1.203 49 D HN 0.209 nan 8.370 nan 0.000 0.430 50 I N 1.373 122.054 120.570 0.185 0.000 2.151 50 I HA -0.262 3.910 4.170 0.004 0.000 0.243 50 I C 2.318 178.593 176.117 0.263 0.000 1.080 50 I CA 1.108 62.538 61.300 0.217 0.000 1.339 50 I CB -0.601 37.531 38.000 0.220 0.000 1.039 50 I HN 0.648 nan 8.210 nan 0.000 0.409 51 W N 1.838 123.187 121.300 0.081 0.000 2.335 51 W HA -0.308 4.352 4.660 -0.001 0.000 0.311 51 W C 2.201 178.747 176.519 0.045 0.000 1.213 51 W CA 1.744 59.124 57.345 0.059 0.000 1.274 51 W CB -0.338 29.146 29.460 0.041 0.000 1.148 51 W HN 0.203 nan 8.180 nan 0.000 0.498 52 N N 0.870 119.591 118.700 0.035 0.000 2.120 52 N HA -0.188 4.554 4.740 0.004 0.000 0.188 52 N C 1.671 177.126 175.510 -0.092 0.000 1.024 52 N CA 2.177 55.177 53.050 -0.083 0.000 0.852 52 N CB -0.979 37.532 38.487 0.040 0.000 1.003 52 N HN 0.275 nan 8.380 nan 0.000 0.424 53 I N 0.673 121.244 120.570 0.003 0.000 2.394 53 I HA -0.211 3.961 4.170 0.004 0.000 0.251 53 I C 2.442 178.526 176.117 -0.056 0.000 1.136 53 I CA 0.826 62.137 61.300 0.018 0.000 1.425 53 I CB -0.111 37.973 38.000 0.141 0.000 1.079 53 I HN 0.124 nan 8.210 nan 0.000 0.425 54 R N 0.672 121.128 120.500 -0.074 0.000 2.115 54 R HA -0.058 4.284 4.340 0.004 0.000 0.226 54 R C 2.093 178.218 176.300 -0.291 0.000 1.100 54 R CA 1.468 57.483 56.100 -0.141 0.000 0.980 54 R CB -0.285 29.974 30.300 -0.069 0.000 0.875 54 R HN 0.050 nan 8.270 nan 0.000 0.445 55 S N 0.601 116.063 115.700 -0.396 0.000 2.442 55 S HA -0.057 4.415 4.470 0.004 0.000 0.236 55 S C 1.641 176.060 174.600 -0.303 0.000 1.007 55 S CA 1.104 59.046 58.200 -0.430 0.000 0.965 55 S CB -0.224 62.678 63.200 -0.496 0.000 0.773 55 S HN 0.311 nan 8.310 nan 0.000 0.504 56 I N 0.823 121.245 120.570 -0.246 0.000 2.335 56 I HA -0.246 3.926 4.170 0.004 0.000 0.251 56 I C 2.117 178.035 176.117 -0.332 0.000 1.129 56 I CA 0.791 61.969 61.300 -0.203 0.000 1.402 56 I CB -0.363 37.550 38.000 -0.144 0.000 1.069 56 I HN 0.351 nan 8.210 nan 0.000 0.424 57 c N -0.110 118.231 118.600 -0.432 0.000 2.419 57 c HA -0.113 4.459 4.570 0.004 0.000 0.281 57 c C 3.026 176.641 174.090 -0.791 0.000 1.336 57 c CA 1.196 57.078 56.329 -0.745 0.000 1.770 57 c CB -1.330 40.923 42.510 -0.428 0.000 1.929 57 c HN 0.646 nan 8.230 nan 0.000 0.509 58 S N 0.771 116.208 115.700 -0.438 0.000 2.603 58 S HA -0.029 4.444 4.470 0.004 0.000 0.220 58 S C 0.741 175.226 174.600 -0.191 0.000 0.967 58 S CA 0.754 58.783 58.200 -0.284 0.000 0.920 58 S CB -0.780 62.284 63.200 -0.227 0.000 0.773 58 S HN 0.745 nan 8.310 nan 0.000 0.529 59 T N -0.333 114.106 114.554 -0.191 0.000 2.847 59 T HA 0.382 4.734 4.350 0.004 0.000 0.279 59 T C 0.036 174.823 174.700 0.144 0.000 0.984 59 T CA -0.494 61.594 62.100 -0.020 0.000 0.988 59 T CB 0.405 69.274 68.868 0.002 0.000 1.040 59 T HN 0.143 nan 8.240 nan 0.000 0.528 60 T N 3.390 117.996 114.554 0.088 0.000 2.778 60 T HA 0.043 4.395 4.350 0.004 0.000 0.282 60 T C 0.498 175.236 174.700 0.064 0.000 0.983 60 T CA 0.061 62.202 62.100 0.068 0.000 1.193 60 T CB -0.925 67.956 68.868 0.022 0.000 0.938 60 T HN 0.624 nan 8.240 nan 0.000 0.523 61 N N 2.618 121.323 118.700 0.009 0.000 2.329 61 N HA 0.393 5.135 4.740 0.004 0.000 0.237 61 N C 0.131 175.532 175.510 -0.182 0.000 1.258 61 N CA 0.174 53.098 53.050 -0.209 0.000 0.866 61 N CB 0.268 38.666 38.487 -0.148 0.000 1.102 61 N HN 0.728 nan 8.380 nan 0.000 0.440 62 I N -3.245 117.170 120.570 -0.257 0.000 3.093 62 I HA 0.370 4.542 4.170 0.004 0.000 0.308 62 I C -0.455 175.578 176.117 -0.139 0.000 1.303 62 I CA -1.213 59.996 61.300 -0.150 0.000 0.975 62 I CB 1.660 39.597 38.000 -0.106 0.000 1.286 62 I HN 0.311 nan 8.210 nan 0.000 0.459 63 Q N 0.525 120.276 119.800 -0.082 0.000 2.841 63 Q HA 0.397 4.739 4.340 0.004 0.000 0.198 63 Q C -0.930 175.043 176.000 -0.046 0.000 1.135 63 Q CA 0.431 56.200 55.803 -0.057 0.000 1.167 63 Q CB 0.764 29.483 28.738 -0.033 0.000 1.288 63 Q HN 0.761 nan 8.270 nan 0.000 0.670 64 c N -1.282 117.306 118.600 -0.019 0.000 3.336 64 c HA 0.311 4.883 4.570 0.004 0.000 0.352 64 c C 1.003 175.109 174.090 0.025 0.000 1.567 64 c CA -0.902 55.432 56.329 0.008 0.000 1.328 64 c CB 1.185 43.707 42.510 0.019 0.000 1.922 64 c HN 0.916 nan 8.230 nan 0.000 0.439 65 K N 1.088 121.520 120.400 0.053 0.000 2.057 65 K HA -0.120 4.202 4.320 0.004 0.000 0.207 65 K C 1.769 178.390 176.600 0.035 0.000 1.049 65 K CA 2.037 58.356 56.287 0.055 0.000 0.931 65 K CB -0.198 32.356 32.500 0.090 0.000 0.714 65 K HN 0.680 nan 8.250 nan 0.000 0.440 66 N N -0.690 118.027 118.700 0.029 0.000 2.142 66 N HA -0.111 4.631 4.740 0.004 0.000 0.186 66 N C 1.216 176.731 175.510 0.007 0.000 1.023 66 N CA 1.287 54.345 53.050 0.013 0.000 0.852 66 N CB 0.121 38.609 38.487 0.003 0.000 0.998 66 N HN 0.300 nan 8.380 nan 0.000 0.424 67 G N 0.158 108.961 108.800 0.005 0.000 2.276 67 G HA2 -0.121 3.841 3.960 0.004 0.000 0.177 67 G HA3 -0.121 3.841 3.960 0.004 0.000 0.177 67 G C -0.298 174.596 174.900 -0.009 0.000 1.017 67 G CA -0.540 44.559 45.100 -0.002 0.000 0.750 67 G HN 0.179 nan 8.290 nan 0.000 0.506 68 K N -0.195 120.199 120.400 -0.010 0.000 2.090 68 K HA 0.728 5.051 4.320 0.004 0.000 0.250 68 K C 1.245 177.823 176.600 -0.037 0.000 1.004 68 K CA -0.589 55.687 56.287 -0.019 0.000 0.919 68 K CB 0.737 33.229 32.500 -0.013 0.000 1.045 68 K HN 0.010 nan 8.250 nan 0.000 0.471 69 M N 1.798 121.369 119.600 -0.048 0.000 2.371 69 M HA 0.025 4.507 4.480 0.004 0.000 0.246 69 M C 0.050 176.274 176.300 -0.126 0.000 1.103 69 M CA 0.417 55.669 55.300 -0.080 0.000 1.010 69 M CB -0.276 32.286 32.600 -0.063 0.000 1.457 69 M HN 0.654 nan 8.290 nan 0.000 0.486 70 N N -0.885 117.761 118.700 -0.090 0.000 2.416 70 N HA 0.046 4.788 4.740 0.004 0.000 0.215 70 N C -0.171 175.247 175.510 -0.153 0.000 1.208 70 N CA -0.303 52.695 53.050 -0.086 0.000 0.834 70 N CB -0.110 38.372 38.487 -0.009 0.000 1.072 70 N HN 0.090 nan 8.380 nan 0.000 0.472 71 c N 0.554 118.986 118.600 -0.280 0.000 2.358 71 c HA 0.455 5.027 4.570 0.004 0.000 0.354 71 c C -0.233 173.513 174.090 -0.574 0.000 1.183 71 c CA -0.489 55.682 56.329 -0.264 0.000 2.150 71 c CB 0.393 42.821 42.510 -0.136 0.000 2.361 71 c HN 0.553 nan 8.230 nan 0.000 0.535 72 H N 0.855 119.875 119.070 -0.084 0.000 2.996 72 H HA 0.392 4.950 4.556 0.003 0.000 0.368 72 H C -1.010 174.260 175.328 -0.097 0.000 1.185 72 H CA -0.319 55.677 56.048 -0.086 0.000 1.160 72 H CB 1.982 31.683 29.762 -0.101 0.000 1.820 72 H HN 0.733 nan 8.280 nan 0.000 0.547 73 E N 1.656 121.874 120.200 0.030 0.000 2.212 73 E HA 0.615 4.967 4.350 0.004 0.000 0.268 73 E C -0.960 175.632 176.600 -0.012 0.000 0.902 73 E CA -1.001 55.391 56.400 -0.013 0.000 0.779 73 E CB 2.261 31.952 29.700 -0.015 0.000 1.172 73 E HN 0.796 nan 8.360 nan 0.000 0.409 74 G N 0.947 109.730 108.800 -0.029 0.000 2.672 74 G HA2 0.480 4.442 3.960 0.004 0.000 0.292 74 G HA3 0.480 4.442 3.960 0.004 0.000 0.292 74 G C -1.431 173.466 174.900 -0.006 0.000 1.375 74 G CA -0.600 44.486 45.100 -0.023 0.000 0.890 74 G HN 0.349 nan 8.290 nan 0.000 0.476 75 V N 1.080 120.997 119.914 0.005 0.000 2.326 75 V HA 0.639 4.761 4.120 0.004 0.000 0.281 75 V C 0.196 176.309 176.094 0.031 0.000 1.015 75 V CA -0.603 61.711 62.300 0.023 0.000 0.823 75 V CB 0.401 32.236 31.823 0.021 0.000 1.009 75 V HN 0.989 nan 8.190 nan 0.000 0.436 76 V N 1.671 121.614 119.914 0.049 0.000 3.160 76 V HA 0.691 4.814 4.120 0.004 0.000 0.310 76 V C -0.511 175.637 176.094 0.090 0.000 1.181 76 V CA -1.499 60.840 62.300 0.064 0.000 1.047 76 V CB 2.169 34.032 31.823 0.066 0.000 1.068 76 V HN 0.597 nan 8.190 nan 0.000 0.441 77 K N 1.119 121.582 120.400 0.105 0.000 2.322 77 K HA 0.645 4.968 4.320 0.004 0.000 0.283 77 K C -0.431 176.288 176.600 0.198 0.000 1.042 77 K CA 0.103 56.476 56.287 0.143 0.000 0.958 77 K CB 1.001 33.586 32.500 0.142 0.000 0.984 77 K HN 1.105 nan 8.250 nan 0.000 0.473 78 V N -0.419 119.630 119.914 0.224 0.000 3.160 78 V HA 0.664 4.787 4.120 0.004 0.000 0.310 78 V C -0.859 175.416 176.094 0.303 0.000 1.181 78 V CA -0.711 61.715 62.300 0.211 0.000 1.047 78 V CB 2.345 34.247 31.823 0.132 0.000 1.068 78 V HN 0.625 nan 8.190 nan 0.000 0.441 79 T N 1.906 116.629 114.554 0.282 0.000 3.038 79 T HA 0.378 4.730 4.350 0.004 0.000 0.344 79 T C -1.167 173.659 174.700 0.210 0.000 1.054 79 T CA -0.225 62.082 62.100 0.344 0.000 1.092 79 T CB 0.306 69.561 68.868 0.644 0.000 1.031 79 T HN 0.861 nan 8.240 nan 0.000 0.482 80 D N 1.861 122.346 120.400 0.141 0.000 2.304 80 D HA 0.348 4.991 4.640 0.004 0.000 0.250 80 D C -0.261 176.134 176.300 0.158 0.000 1.107 80 D CA -0.139 53.897 54.000 0.061 0.000 0.885 80 D CB 1.121 42.111 40.800 0.317 0.000 1.192 80 D HN 0.453 nan 8.370 nan 0.000 0.436 81 c N 2.795 121.417 118.600 0.037 0.000 2.369 81 c HA 0.523 5.095 4.570 0.004 0.000 0.322 81 c C 0.312 174.651 174.090 0.414 0.000 1.258 81 c CA -0.778 55.662 56.329 0.185 0.000 1.487 81 c CB 0.549 43.037 42.510 -0.037 0.000 2.165 81 c HN 0.463 nan 8.230 nan 0.000 0.483 82 R N 1.416 122.210 120.500 0.490 0.000 2.534 82 R HA 0.422 4.764 4.340 0.004 0.000 0.301 82 R C -0.789 175.645 176.300 0.224 0.000 0.961 82 R CA -0.377 55.967 56.100 0.407 0.000 0.871 82 R CB 0.956 31.374 30.300 0.196 0.000 1.170 82 R HN 0.753 nan 8.270 nan 0.000 0.446 83 D N 1.005 121.417 120.400 0.021 0.000 2.417 83 D HA -0.046 4.596 4.640 0.004 0.000 0.250 83 D C 0.880 177.054 176.300 -0.210 0.000 1.166 83 D CA 0.310 54.045 54.000 -0.442 0.000 0.881 83 D CB 1.235 41.855 40.800 -0.299 0.000 1.164 83 D HN 0.640 nan 8.370 nan 0.000 0.467 84 T N 1.031 115.447 114.554 -0.230 0.000 3.055 84 T HA 0.155 4.507 4.350 0.004 0.000 0.265 84 T C 1.698 176.340 174.700 -0.097 0.000 1.111 84 T CA 0.499 62.532 62.100 -0.112 0.000 1.118 84 T CB -0.307 68.512 68.868 -0.082 0.000 0.909 84 T HN 0.733 nan 8.240 nan 0.000 0.501 85 G N 0.985 109.709 108.800 -0.127 0.000 2.184 85 G HA2 -0.366 3.596 3.960 0.004 0.000 0.264 85 G HA3 -0.366 3.596 3.960 0.004 0.000 0.264 85 G C 1.128 175.991 174.900 -0.063 0.000 0.975 85 G CA 1.048 46.099 45.100 -0.082 0.000 0.642 85 G HN 0.951 nan 8.290 nan 0.000 0.536 86 S N -1.201 114.457 115.700 -0.070 0.000 2.474 86 S HA 0.408 4.880 4.470 0.004 0.000 0.235 86 S C 0.970 175.546 174.600 -0.039 0.000 0.997 86 S CA 1.816 59.988 58.200 -0.047 0.000 0.949 86 S CB -0.026 63.148 63.200 -0.043 0.000 0.766 86 S HN 1.276 nan 8.310 nan 0.000 0.517 87 S N -0.731 114.938 115.700 -0.052 0.000 2.565 87 S HA 0.575 5.047 4.470 0.004 0.000 0.269 87 S C -1.392 173.189 174.600 -0.031 0.000 1.153 87 S CA -0.986 57.194 58.200 -0.033 0.000 0.835 87 S CB 1.341 64.524 63.200 -0.027 0.000 1.122 87 S HN 0.504 nan 8.310 nan 0.000 0.462 88 R N 1.002 121.498 120.500 -0.007 0.000 2.674 88 R HA 0.742 5.084 4.340 0.004 0.000 0.266 88 R C 0.016 176.329 176.300 0.022 0.000 1.016 88 R CA -0.806 55.302 56.100 0.012 0.000 1.062 88 R CB 0.749 31.064 30.300 0.026 0.000 1.142 88 R HN 0.666 nan 8.270 nan 0.000 0.517 89 A N 2.344 125.189 122.820 0.042 0.000 2.555 89 A HA 0.090 4.412 4.320 0.004 0.000 0.233 89 A C -1.227 176.378 177.584 0.036 0.000 1.060 89 A CA -0.848 51.211 52.037 0.037 0.000 0.759 89 A CB -0.248 18.781 19.000 0.049 0.000 0.995 89 A HN 0.639 nan 8.150 nan 0.000 0.506 90 P HA -0.045 nan 4.420 nan 0.000 0.225 90 P C 0.042 177.348 177.300 0.011 0.000 1.156 90 P CA 0.637 63.739 63.100 0.005 0.000 0.787 90 P CB 0.034 31.732 31.700 -0.004 0.000 0.802 91 N N 0.575 119.282 118.700 0.012 0.000 3.254 91 N HA 0.067 4.810 4.740 0.004 0.000 0.308 91 N C -0.252 175.262 175.510 0.006 0.000 1.281 91 N CA 0.068 53.125 53.050 0.012 0.000 1.212 91 N CB -0.512 37.978 38.487 0.006 0.000 1.478 91 N HN 0.148 nan 8.380 nan 0.000 0.548 92 c N 1.220 119.835 118.600 0.025 0.000 2.593 92 c HA 0.306 4.878 4.570 0.004 0.000 0.409 92 c C 0.889 174.965 174.090 -0.023 0.000 1.304 92 c CA -0.704 55.613 56.329 -0.020 0.000 2.007 92 c CB 0.024 42.590 42.510 0.093 0.000 2.614 92 c HN 0.321 nan 8.230 nan 0.000 0.585 93 R N 2.509 122.916 120.500 -0.155 0.000 2.360 93 R HA 0.427 4.769 4.340 0.004 0.000 0.318 93 R C -1.279 174.891 176.300 -0.217 0.000 0.950 93 R CA -0.297 55.756 56.100 -0.079 0.000 0.837 93 R CB 1.118 31.391 30.300 -0.045 0.000 1.165 93 R HN 0.700 nan 8.270 nan 0.000 0.458 94 Y N 0.797 121.119 120.300 0.036 0.000 2.496 94 Y HA 0.457 5.009 4.550 0.004 0.000 0.331 94 Y C 0.716 176.655 175.900 0.065 0.000 1.140 94 Y CA -0.845 57.287 58.100 0.054 0.000 1.166 94 Y CB 1.456 39.954 38.460 0.064 0.000 1.249 94 Y HN 0.282 nan 8.280 nan 0.000 0.479 95 R N 1.519 122.149 120.500 0.216 0.000 2.310 95 R HA 0.745 5.087 4.340 0.004 0.000 0.324 95 R C -1.190 175.234 176.300 0.206 0.000 0.955 95 R CA -0.388 55.809 56.100 0.163 0.000 0.830 95 R CB 0.643 31.003 30.300 0.099 0.000 1.154 95 R HN 0.766 nan 8.270 nan 0.000 0.458 96 A N 5.453 128.387 122.820 0.191 0.000 2.327 96 A HA 0.544 4.866 4.320 0.004 0.000 0.283 96 A C -0.404 177.274 177.584 0.157 0.000 1.127 96 A CA -0.497 51.661 52.037 0.203 0.000 0.810 96 A CB 0.457 19.586 19.000 0.214 0.000 1.066 96 A HN 0.743 nan 8.150 nan 0.000 0.492 97 I N 2.192 122.862 120.570 0.167 0.000 2.542 97 I HA 0.326 4.498 4.170 0.004 0.000 0.278 97 I C 0.347 176.543 176.117 0.130 0.000 1.069 97 I CA -0.146 61.233 61.300 0.132 0.000 1.100 97 I CB 1.023 39.105 38.000 0.137 0.000 1.204 97 I HN 0.709 nan 8.210 nan 0.000 0.470 98 A N 4.966 127.843 122.820 0.096 0.000 2.363 98 A HA 0.806 5.128 4.320 0.004 0.000 0.270 98 A C 0.266 177.893 177.584 0.072 0.000 1.121 98 A CA -0.011 52.074 52.037 0.079 0.000 0.800 98 A CB 0.754 19.767 19.000 0.022 0.000 1.052 98 A HN 0.857 nan 8.150 nan 0.000 0.493 99 S N 0.583 116.334 115.700 0.085 0.000 2.645 99 S HA 0.526 4.999 4.470 0.004 0.000 0.268 99 S C -0.795 173.855 174.600 0.084 0.000 1.110 99 S CA -0.467 57.777 58.200 0.074 0.000 0.823 99 S CB 0.883 64.129 63.200 0.076 0.000 1.091 99 S HN 0.798 nan 8.310 nan 0.000 0.466 100 T N 2.363 116.957 114.554 0.067 0.000 2.947 100 T HA 0.575 4.927 4.350 0.004 0.000 0.337 100 T C -0.035 174.704 174.700 0.065 0.000 1.139 100 T CA -0.664 61.476 62.100 0.067 0.000 0.992 100 T CB -0.079 68.819 68.868 0.049 0.000 1.043 100 T HN 0.720 nan 8.240 nan 0.000 0.498 101 R N 1.438 121.986 120.500 0.080 0.000 2.923 101 R HA 0.646 4.988 4.340 0.004 0.000 0.252 101 R C -0.339 176.004 176.300 0.072 0.000 1.130 101 R CA -1.298 54.848 56.100 0.076 0.000 1.043 101 R CB 1.524 31.881 30.300 0.094 0.000 1.205 101 R HN 0.204 nan 8.270 nan 0.000 0.495 102 R N 1.765 122.302 120.500 0.062 0.000 2.234 102 R HA 0.285 4.627 4.340 0.004 0.000 0.324 102 R C -1.174 175.161 176.300 0.059 0.000 1.054 102 R CA -0.231 55.897 56.100 0.046 0.000 0.912 102 R CB 0.973 31.293 30.300 0.033 0.000 1.030 102 R HN 0.480 nan 8.270 nan 0.000 0.455 103 V N 4.324 124.256 119.914 0.029 0.000 2.994 103 V HA 0.443 4.565 4.120 0.004 0.000 0.318 103 V C -0.436 175.604 176.094 -0.091 0.000 1.085 103 V CA -0.812 61.486 62.300 -0.005 0.000 0.998 103 V CB 2.306 34.092 31.823 -0.062 0.000 1.063 103 V HN 0.529 nan 8.190 nan 0.000 0.447 104 V N 4.250 124.072 119.914 -0.153 0.000 2.407 104 V HA 0.499 4.621 4.120 0.004 0.000 0.291 104 V C -0.594 175.329 176.094 -0.285 0.000 1.018 104 V CA -0.403 61.810 62.300 -0.145 0.000 0.842 104 V CB 1.490 33.282 31.823 -0.052 0.000 0.996 104 V HN 0.516 nan 8.190 nan 0.000 0.426 105 I N 3.632 124.055 120.570 -0.246 0.000 2.530 105 I HA 0.687 4.859 4.170 0.004 0.000 0.297 105 I C 0.402 176.449 176.117 -0.116 0.000 1.011 105 I CA -0.533 60.599 61.300 -0.280 0.000 1.107 105 I CB 2.061 39.869 38.000 -0.319 0.000 1.285 105 I HN 0.664 nan 8.210 nan 0.000 0.436 106 A N 5.670 128.437 122.820 -0.089 0.000 2.260 106 A HA 0.594 4.916 4.320 0.004 0.000 0.314 106 A C -0.524 177.048 177.584 -0.020 0.000 1.257 106 A CA -0.306 51.733 52.037 0.004 0.000 0.871 106 A CB 0.396 19.451 19.000 0.092 0.000 1.166 106 A HN 0.774 nan 8.150 nan 0.000 0.522 107 c N 2.029 120.652 118.600 0.039 0.000 2.435 107 c HA 0.810 5.382 4.570 0.004 0.000 0.333 107 c C 0.132 174.226 174.090 0.006 0.000 1.202 107 c CA -0.522 55.799 56.329 -0.012 0.000 1.830 107 c CB 0.936 43.422 42.510 -0.039 0.000 2.326 107 c HN 0.942 nan 8.230 nan 0.000 0.507 108 E N 1.144 121.329 120.200 -0.026 0.000 2.393 108 E HA 0.719 5.071 4.350 0.004 0.000 0.273 108 E C -0.141 176.435 176.600 -0.040 0.000 0.918 108 E CA -0.383 56.008 56.400 -0.016 0.000 0.773 108 E CB 1.836 31.536 29.700 -0.000 0.000 1.275 108 E HN 1.346 nan 8.360 nan 0.000 0.451 109 G N 1.035 109.818 108.800 -0.029 0.000 2.685 109 G HA2 -0.101 3.861 3.960 0.004 0.000 0.387 109 G HA3 -0.101 3.861 3.960 0.004 0.000 0.387 109 G C -1.072 173.804 174.900 -0.041 0.000 1.324 109 G CA -0.306 44.771 45.100 -0.038 0.000 0.878 109 G HN 0.769 nan 8.290 nan 0.000 0.527 110 N N 0.991 119.666 118.700 -0.042 0.000 2.747 110 N HA 0.509 5.251 4.740 0.004 0.000 0.262 110 N C -1.861 173.626 175.510 -0.038 0.000 1.261 110 N CA -0.532 52.495 53.050 -0.038 0.000 0.809 110 N CB 1.014 39.487 38.487 -0.024 0.000 1.450 110 N HN 0.765 nan 8.380 nan 0.000 0.560 111 P HA 0.020 nan 4.420 nan 0.000 0.266 111 P C -0.502 176.740 177.300 -0.096 0.000 1.186 111 P CA 0.104 63.163 63.100 -0.068 0.000 0.767 111 P CB 0.757 32.419 31.700 -0.064 0.000 0.820 112 Q N 0.214 119.946 119.800 -0.113 0.000 2.327 112 Q HA 0.457 4.799 4.340 0.004 0.000 0.254 112 Q C -0.755 175.135 176.000 -0.183 0.000 0.952 112 Q CA -0.218 55.507 55.803 -0.130 0.000 0.884 112 Q CB 1.117 29.768 28.738 -0.145 0.000 1.224 112 Q HN 0.282 nan 8.270 nan 0.000 0.422 113 V N 5.036 124.840 119.914 -0.183 0.000 2.733 113 V HA 0.426 4.548 4.120 0.004 0.000 0.306 113 V C -2.432 173.570 176.094 -0.153 0.000 1.084 113 V CA -2.025 60.124 62.300 -0.250 0.000 0.905 113 V CB 2.427 33.992 31.823 -0.431 0.000 1.010 113 V HN 0.770 nan 8.190 nan 0.000 0.424 114 P HA 0.101 nan 4.420 nan 0.000 0.267 114 P C 0.304 177.425 177.300 -0.299 0.000 1.205 114 P CA 0.479 63.371 63.100 -0.346 0.000 0.765 114 P CB 1.238 32.577 31.700 -0.602 0.000 0.828 115 V N -0.024 119.744 119.914 -0.244 0.000 3.431 115 V HA 0.317 4.440 4.120 0.004 0.000 0.255 115 V C 0.233 176.453 176.094 0.211 0.000 1.403 115 V CA 0.458 62.770 62.300 0.021 0.000 1.101 115 V CB -0.587 31.291 31.823 0.093 0.000 0.891 115 V HN 0.574 nan 8.190 nan 0.000 0.446 116 H N -0.225 118.863 119.070 0.030 0.000 2.877 116 H HA 0.574 5.133 4.556 0.005 0.000 0.347 116 H C -1.656 173.801 175.328 0.215 0.000 1.042 116 H CA -1.126 55.058 56.048 0.228 0.000 1.276 116 H CB 1.668 31.522 29.762 0.152 0.000 1.681 116 H HN 0.152 nan 8.280 nan 0.000 0.521 117 F N 4.686 124.397 119.950 -0.398 0.000 2.494 117 F HA 0.119 4.647 4.527 0.001 0.000 0.369 117 F C 0.906 176.246 175.800 -0.768 0.000 1.098 117 F CA 0.140 57.871 58.000 -0.449 0.000 1.154 117 F CB 0.426 38.995 39.000 -0.717 0.000 1.103 117 F HN 0.786 nan 8.300 nan 0.000 0.549 118 D N 2.682 122.956 120.400 -0.210 0.000 2.144 118 D HA 0.198 4.840 4.640 0.004 0.000 0.207 118 D C 0.803 177.207 176.300 0.174 0.000 0.970 118 D CA 1.420 55.428 54.000 0.014 0.000 0.853 118 D CB 0.152 40.977 40.800 0.041 0.000 1.007 118 D HN 0.636 nan 8.370 nan 0.000 0.469 119 G N 0.000 108.940 108.800 0.233 0.000 5.446 119 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 119 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 119 G CA 0.000 45.282 45.100 0.304 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925