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 2xce_1_C DATA FIRST_RESID 2 DATA SEQUENCE TMQIKIKYLD ETQTRISKIE QGDWIDLRAA EDVTIKKDEF KLVPLGVAME DATA SEQUENCE LPEGYEAHVV PRSSTYKNFG VIQTNSMGVI DESYKGDNDF WFFPAYALRD DATA SEQUENCE TEIKKGDRIC QFRIMKKMPA VELVEVEHL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.668 174.700 -0.053 0.000 1.109 2 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 2 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 3 M N 1.968 121.518 119.600 -0.083 0.000 2.274 3 M HA 0.429 4.907 4.480 -0.003 0.000 0.344 3 M C 0.236 176.484 176.300 -0.088 0.000 1.161 3 M CA -0.640 54.595 55.300 -0.107 0.000 1.126 3 M CB 1.086 33.567 32.600 -0.200 0.000 1.522 3 M HN 0.564 nan 8.290 nan 0.000 0.461 4 Q N 2.274 122.030 119.800 -0.074 0.000 2.245 4 Q HA 0.638 4.976 4.340 -0.003 0.000 0.256 4 Q C -1.130 174.835 176.000 -0.058 0.000 0.942 4 Q CA -0.426 55.344 55.803 -0.055 0.000 0.896 4 Q CB 2.301 31.016 28.738 -0.039 0.000 1.272 4 Q HN 0.624 nan 8.270 nan 0.000 0.442 5 I N 2.127 122.672 120.570 -0.042 0.000 2.406 5 I HA 0.309 4.477 4.170 -0.003 0.000 0.290 5 I C -0.285 175.803 176.117 -0.047 0.000 0.999 5 I CA -0.750 60.529 61.300 -0.035 0.000 1.124 5 I CB 1.485 39.485 38.000 -0.001 0.000 1.289 5 I HN 0.296 nan 8.210 nan 0.000 0.441 6 K N 6.416 126.780 120.400 -0.060 0.000 2.249 6 K HA 0.554 4.872 4.320 -0.003 0.000 0.280 6 K C -0.747 175.770 176.600 -0.138 0.000 1.033 6 K CA -0.321 55.920 56.287 -0.077 0.000 0.946 6 K CB 1.981 34.441 32.500 -0.067 0.000 1.005 6 K HN 0.509 nan 8.250 nan 0.000 0.469 7 I N 2.090 122.557 120.570 -0.171 0.000 2.498 7 I HA 0.240 4.409 4.170 -0.003 0.000 0.290 7 I C -1.148 174.770 176.117 -0.332 0.000 1.032 7 I CA -0.689 60.414 61.300 -0.328 0.000 1.073 7 I CB 1.326 39.073 38.000 -0.421 0.000 1.251 7 I HN 0.471 nan 8.210 nan 0.000 0.426 8 K N 6.770 126.940 120.400 -0.384 0.000 2.323 8 K HA 0.396 4.714 4.320 -0.003 0.000 0.259 8 K C -1.859 174.584 176.600 -0.261 0.000 0.947 8 K CA -0.491 55.654 56.287 -0.236 0.000 0.819 8 K CB 1.282 33.697 32.500 -0.142 0.000 1.109 8 K HN 0.502 nan 8.250 nan 0.000 0.429 9 Y N 2.766 123.116 120.300 0.083 0.000 2.320 9 Y HA 0.073 4.621 4.550 -0.002 0.000 0.324 9 Y C 1.302 177.306 175.900 0.173 0.000 1.190 9 Y CA -0.620 57.547 58.100 0.112 0.000 1.215 9 Y CB 1.136 39.616 38.460 0.033 0.000 1.221 9 Y HN 0.580 nan 8.280 nan 0.000 0.486 10 L N 1.510 122.861 121.223 0.213 0.000 2.042 10 L HA -0.118 4.220 4.340 -0.003 0.000 0.210 10 L C 0.015 176.880 176.870 -0.008 0.000 1.076 10 L CA 2.081 56.847 54.840 -0.123 0.000 0.749 10 L CB -0.581 41.265 42.059 -0.354 0.000 0.893 10 L HN 0.953 nan 8.230 nan 0.000 0.432 11 D N -4.548 115.880 120.400 0.047 0.000 2.713 11 D HA 0.082 4.720 4.640 -0.003 0.000 0.306 11 D C 0.397 176.710 176.300 0.022 0.000 1.299 11 D CA -0.011 54.004 54.000 0.026 0.000 0.823 11 D CB 0.029 40.819 40.800 -0.016 0.000 1.353 11 D HN -0.020 nan 8.370 nan 0.000 0.447 12 E N -0.294 119.903 120.200 -0.004 0.000 2.338 12 E HA -0.163 4.186 4.350 -0.003 0.000 0.197 12 E C 1.372 177.936 176.600 -0.060 0.000 1.007 12 E CA 1.860 58.239 56.400 -0.034 0.000 0.849 12 E CB -0.945 28.740 29.700 -0.025 0.000 0.774 12 E HN 0.641 nan 8.360 nan 0.000 0.506 13 T N -1.585 112.943 114.554 -0.044 0.000 3.088 13 T HA -0.018 4.330 4.350 -0.003 0.000 0.259 13 T C 0.888 175.555 174.700 -0.056 0.000 1.122 13 T CA -0.193 61.879 62.100 -0.048 0.000 1.095 13 T CB 0.051 68.899 68.868 -0.032 0.000 0.930 13 T HN -0.098 nan 8.240 nan 0.000 0.508 14 Q N 2.661 122.429 119.800 -0.053 0.000 2.364 14 Q HA 0.209 4.547 4.340 -0.003 0.000 0.267 14 Q C -0.160 175.755 176.000 -0.141 0.000 0.999 14 Q CA 0.344 56.124 55.803 -0.039 0.000 0.886 14 Q CB 0.432 29.218 28.738 0.080 0.000 1.243 14 Q HN 0.302 nan 8.270 nan 0.000 0.415 15 T N 3.618 118.120 114.554 -0.087 0.000 2.799 15 T HA 0.165 4.513 4.350 -0.003 0.000 0.296 15 T C 0.367 174.954 174.700 -0.188 0.000 0.947 15 T CA -0.513 61.518 62.100 -0.115 0.000 1.141 15 T CB 0.219 69.063 68.868 -0.040 0.000 0.891 15 T HN 0.179 nan 8.240 nan 0.000 0.533 16 R N 2.603 122.910 120.500 -0.322 0.000 2.537 16 R HA 0.206 4.544 4.340 -0.003 0.000 0.280 16 R C 1.297 177.579 176.300 -0.030 0.000 1.058 16 R CA -0.623 55.254 56.100 -0.372 0.000 1.057 16 R CB -0.163 29.928 30.300 -0.349 0.000 0.973 16 R HN 0.776 nan 8.270 nan 0.000 0.438 17 I N -1.411 119.254 120.570 0.158 0.000 3.927 17 I HA 0.330 4.498 4.170 -0.003 0.000 0.332 17 I C -0.363 175.820 176.117 0.110 0.000 1.485 17 I CA -0.317 61.064 61.300 0.135 0.000 1.131 17 I CB 0.793 38.896 38.000 0.171 0.000 1.092 17 I HN 0.121 nan 8.210 nan 0.000 0.410 18 S N 3.555 119.314 115.700 0.098 0.000 2.528 18 S HA 0.434 4.903 4.470 -0.003 0.000 0.277 18 S C -0.114 174.507 174.600 0.035 0.000 1.297 18 S CA -0.347 57.893 58.200 0.066 0.000 1.052 18 S CB 0.689 63.927 63.200 0.063 0.000 0.917 18 S HN 0.657 nan 8.310 nan 0.000 0.492 19 K N 1.682 122.096 120.400 0.024 0.000 2.614 19 K HA 0.417 4.736 4.320 -0.003 0.000 0.293 19 K C -1.307 175.295 176.600 0.004 0.000 1.045 19 K CA -1.005 55.289 56.287 0.012 0.000 0.880 19 K CB 0.455 32.962 32.500 0.012 0.000 1.552 19 K HN 0.401 nan 8.250 nan 0.000 0.404 20 I N 2.266 122.836 120.570 0.000 0.000 2.668 20 I HA 0.031 4.200 4.170 -0.003 0.000 0.285 20 I C -0.018 176.094 176.117 -0.009 0.000 1.168 20 I CA 0.259 61.556 61.300 -0.005 0.000 1.424 20 I CB 0.205 38.203 38.000 -0.003 0.000 1.377 20 I HN 0.399 nan 8.210 nan 0.000 0.560 21 E N 6.464 126.653 120.200 -0.018 0.000 2.183 21 E HA 0.363 4.711 4.350 -0.003 0.000 0.271 21 E C -0.741 175.844 176.600 -0.026 0.000 0.919 21 E CA -0.530 55.853 56.400 -0.028 0.000 0.781 21 E CB 2.059 31.730 29.700 -0.049 0.000 1.140 21 E HN 0.496 nan 8.360 nan 0.000 0.402 22 Q N 0.304 120.092 119.800 -0.020 0.000 2.227 22 Q HA 0.326 4.664 4.340 -0.003 0.000 0.332 22 Q C 0.504 176.499 176.000 -0.009 0.000 0.878 22 Q CA 0.131 55.926 55.803 -0.012 0.000 1.120 22 Q CB 0.986 29.723 28.738 -0.002 0.000 1.315 22 Q HN 0.925 nan 8.270 nan 0.000 0.414 23 G N 0.082 108.865 108.800 -0.028 0.000 2.195 23 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.246 23 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.246 23 G C -0.079 174.821 174.900 -0.000 0.000 0.984 23 G CA -0.155 44.928 45.100 -0.028 0.000 0.633 23 G HN 0.392 nan 8.290 nan 0.000 0.525 24 D N -0.053 120.362 120.400 0.025 0.000 2.362 24 D HA 0.385 5.023 4.640 -0.003 0.000 0.242 24 D C 0.786 177.150 176.300 0.107 0.000 1.132 24 D CA -0.106 53.958 54.000 0.106 0.000 0.907 24 D CB 0.359 41.203 40.800 0.073 0.000 1.195 24 D HN 0.247 nan 8.370 nan 0.000 0.429 25 W N 0.643 121.891 121.300 -0.087 0.000 2.112 25 W HA 0.277 4.936 4.660 -0.003 0.000 0.349 25 W C 0.511 176.929 176.519 -0.168 0.000 1.289 25 W CA -0.196 57.065 57.345 -0.140 0.000 1.256 25 W CB 0.127 29.558 29.460 -0.049 0.000 1.148 25 W HN 0.088 nan 8.180 nan 0.000 0.590 26 I N 2.864 123.396 120.570 -0.063 0.000 2.378 26 I HA 0.096 4.264 4.170 -0.003 0.000 0.291 26 I C -0.413 175.781 176.117 0.128 0.000 0.992 26 I CA -1.004 60.244 61.300 -0.087 0.000 1.154 26 I CB 1.025 38.804 38.000 -0.368 0.000 1.315 26 I HN 0.120 nan 8.210 nan 0.000 0.448 27 D N 7.092 127.574 120.400 0.137 0.000 2.389 27 D HA 0.415 5.054 4.640 -0.003 0.000 0.247 27 D C -0.261 176.150 176.300 0.183 0.000 1.128 27 D CA 0.238 54.333 54.000 0.159 0.000 0.884 27 D CB 1.169 42.028 40.800 0.098 0.000 1.194 27 D HN 0.250 nan 8.370 nan 0.000 0.441 28 L N 2.156 123.492 121.223 0.188 0.000 2.319 28 L HA 0.598 4.936 4.340 -0.003 0.000 0.267 28 L C 0.169 177.081 176.870 0.069 0.000 1.011 28 L CA -0.948 53.985 54.840 0.154 0.000 0.818 28 L CB 1.498 43.684 42.059 0.211 0.000 1.316 28 L HN 0.113 nan 8.230 nan 0.000 0.432 29 R N 0.722 121.255 120.500 0.055 0.000 2.750 29 R HA 0.645 4.983 4.340 -0.003 0.000 0.281 29 R C -0.706 175.596 176.300 0.005 0.000 0.972 29 R CA -0.592 55.515 56.100 0.012 0.000 0.912 29 R CB 1.859 32.176 30.300 0.028 0.000 1.187 29 R HN 0.690 nan 8.270 nan 0.000 0.464 30 A N 1.306 124.099 122.820 -0.044 0.000 2.511 30 A HA 0.381 4.700 4.320 -0.003 0.000 0.242 30 A C 0.930 178.509 177.584 -0.008 0.000 1.069 30 A CA 0.461 52.477 52.037 -0.035 0.000 0.763 30 A CB 0.156 19.100 19.000 -0.093 0.000 1.001 30 A HN 0.917 nan 8.150 nan 0.000 0.498 31 A N 1.901 124.725 122.820 0.007 0.000 2.123 31 A HA 0.329 4.648 4.320 -0.003 0.000 0.214 31 A C 0.726 178.300 177.584 -0.017 0.000 1.152 31 A CA 1.180 53.217 52.037 0.000 0.000 0.728 31 A CB -0.237 18.759 19.000 -0.007 0.000 0.814 31 A HN 0.994 nan 8.150 nan 0.000 0.464 32 E N -1.154 119.035 120.200 -0.019 0.000 2.429 32 E HA 0.298 4.647 4.350 -0.003 0.000 0.280 32 E C -2.034 174.552 176.600 -0.024 0.000 1.068 32 E CA -1.053 55.334 56.400 -0.022 0.000 0.837 32 E CB 0.134 29.819 29.700 -0.025 0.000 1.357 32 E HN -0.063 nan 8.360 nan 0.000 0.455 33 D N 0.535 120.923 120.400 -0.019 0.000 2.455 33 D HA 0.313 4.951 4.640 -0.003 0.000 0.241 33 D C -0.595 175.692 176.300 -0.022 0.000 1.138 33 D CA 0.179 54.169 54.000 -0.017 0.000 0.877 33 D CB 1.417 42.212 40.800 -0.008 0.000 1.187 33 D HN 0.260 nan 8.370 nan 0.000 0.451 34 V N 2.309 122.207 119.914 -0.027 0.000 2.525 34 V HA 0.287 4.406 4.120 -0.003 0.000 0.299 34 V C 0.159 176.242 176.094 -0.018 0.000 1.034 34 V CA -0.766 61.517 62.300 -0.029 0.000 0.863 34 V CB 2.131 33.930 31.823 -0.040 0.000 0.999 34 V HN 0.449 nan 8.190 nan 0.000 0.423 35 T N 6.434 120.979 114.554 -0.015 0.000 2.795 35 T HA 0.716 5.064 4.350 -0.003 0.000 0.282 35 T C -0.288 174.401 174.700 -0.018 0.000 0.980 35 T CA -0.072 62.024 62.100 -0.007 0.000 1.012 35 T CB 0.640 69.505 68.868 -0.005 0.000 0.936 35 T HN 0.456 nan 8.240 nan 0.000 0.457 36 I N 3.074 123.635 120.570 -0.014 0.000 2.478 36 I HA 0.374 4.542 4.170 -0.003 0.000 0.287 36 I C 0.139 176.237 176.117 -0.032 0.000 1.042 36 I CA -1.041 60.238 61.300 -0.034 0.000 1.067 36 I CB 1.924 39.898 38.000 -0.043 0.000 1.233 36 I HN 0.325 nan 8.210 nan 0.000 0.431 37 K N 4.318 124.693 120.400 -0.041 0.000 2.202 37 K HA 0.231 4.549 4.320 -0.003 0.000 0.264 37 K C 0.088 176.649 176.600 -0.065 0.000 1.010 37 K CA -0.731 55.534 56.287 -0.037 0.000 0.940 37 K CB 0.995 33.479 32.500 -0.026 0.000 0.983 37 K HN 0.459 nan 8.250 nan 0.000 0.475 38 K N 2.064 122.440 120.400 -0.041 0.000 2.543 38 K HA -0.216 4.103 4.320 -0.003 0.000 0.279 38 K C -0.573 175.976 176.600 -0.084 0.000 1.001 38 K CA 0.854 57.116 56.287 -0.041 0.000 1.088 38 K CB 0.097 32.599 32.500 0.004 0.000 0.863 38 K HN 0.605 nan 8.250 nan 0.000 0.488 39 D N 1.615 121.910 120.400 -0.174 0.000 3.041 39 D HA -0.153 4.485 4.640 -0.003 0.000 0.220 39 D C -0.693 175.400 176.300 -0.345 0.000 1.157 39 D CA 1.222 55.086 54.000 -0.227 0.000 0.876 39 D CB -0.432 40.409 40.800 0.068 0.000 1.107 39 D HN 0.634 nan 8.370 nan 0.000 0.422 40 E N -0.535 119.421 120.200 -0.408 0.000 2.249 40 E HA 0.623 4.971 4.350 -0.003 0.000 0.263 40 E C -0.358 176.104 176.600 -0.230 0.000 0.950 40 E CA -0.755 55.515 56.400 -0.216 0.000 0.827 40 E CB 1.776 31.420 29.700 -0.094 0.000 1.220 40 E HN 0.057 nan 8.360 nan 0.000 0.411 41 F N 0.808 120.666 119.950 -0.154 0.000 2.540 41 F HA 0.473 4.999 4.527 -0.002 0.000 0.317 41 F C -0.869 174.915 175.800 -0.026 0.000 1.104 41 F CA -0.500 57.473 58.000 -0.045 0.000 0.913 41 F CB 1.355 40.402 39.000 0.078 0.000 1.170 41 F HN 0.182 nan 8.300 nan 0.000 0.450 42 K N 6.121 126.061 120.400 -0.767 0.000 2.502 42 K HA 0.476 4.795 4.320 -0.003 0.000 0.257 42 K C -1.479 174.672 176.600 -0.749 0.000 0.938 42 K CA -0.911 55.010 56.287 -0.610 0.000 0.819 42 K CB 2.498 34.844 32.500 -0.257 0.000 1.333 42 K HN 0.618 nan 8.250 nan 0.000 0.434 43 L N 3.192 124.100 121.223 -0.525 0.000 2.407 43 L HA 0.177 4.516 4.340 -0.003 0.000 0.282 43 L C -0.185 176.636 176.870 -0.083 0.000 1.110 43 L CA -0.734 53.917 54.840 -0.315 0.000 0.863 43 L CB 0.480 42.281 42.059 -0.431 0.000 1.207 43 L HN 0.247 nan 8.230 nan 0.000 0.454 44 V N 6.361 126.315 119.914 0.066 0.000 2.439 44 V HA 0.150 4.269 4.120 -0.003 0.000 0.271 44 V C -1.692 174.531 176.094 0.216 0.000 1.040 44 V CA -1.361 61.017 62.300 0.129 0.000 1.002 44 V CB 0.561 32.494 31.823 0.184 0.000 1.000 44 V HN 0.592 nan 8.190 nan 0.000 0.477 45 P HA 0.233 nan 4.420 nan 0.000 0.275 45 P C 0.135 177.534 177.300 0.166 0.000 1.227 45 P CA -0.126 63.089 63.100 0.191 0.000 0.781 45 P CB 1.311 33.066 31.700 0.091 0.000 0.906 46 L N 1.293 122.646 121.223 0.217 0.000 2.693 46 L HA 0.291 4.630 4.340 -0.003 0.000 0.235 46 L C 1.658 178.603 176.870 0.125 0.000 1.127 46 L CA 0.459 55.398 54.840 0.165 0.000 0.914 46 L CB -0.368 41.818 42.059 0.211 0.000 1.193 46 L HN 0.662 nan 8.230 nan 0.000 0.502 47 G N 1.442 110.319 108.800 0.129 0.000 2.155 47 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.257 47 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.257 47 G C 0.163 175.171 174.900 0.180 0.000 0.983 47 G CA 0.358 45.505 45.100 0.078 0.000 0.676 47 G HN 0.316 nan 8.290 nan 0.000 0.528 48 V N -3.539 116.482 119.914 0.178 0.000 2.709 48 V HA 0.992 5.110 4.120 -0.003 0.000 0.308 48 V C -0.087 175.875 176.094 -0.220 0.000 1.062 48 V CA -0.494 61.730 62.300 -0.126 0.000 0.901 48 V CB 1.863 33.407 31.823 -0.466 0.000 1.003 48 V HN 1.836 nan 8.190 nan 0.000 0.425 49 A N 5.625 128.190 122.820 -0.425 0.000 2.371 49 A HA 0.989 5.307 4.320 -0.003 0.000 0.311 49 A C -0.679 176.627 177.584 -0.463 0.000 1.068 49 A CA -0.772 50.957 52.037 -0.514 0.000 0.744 49 A CB 1.872 20.384 19.000 -0.815 0.000 1.239 49 A HN 1.008 nan 8.150 nan 0.000 0.435 50 M N 1.211 120.645 119.600 -0.277 0.000 2.446 50 M HA 0.363 4.841 4.480 -0.003 0.000 0.294 50 M C -0.601 175.677 176.300 -0.036 0.000 1.158 50 M CA -0.236 54.944 55.300 -0.200 0.000 0.899 50 M CB 2.588 35.017 32.600 -0.286 0.000 1.687 50 M HN 0.834 nan 8.290 nan 0.000 0.455 51 E N 3.406 123.570 120.200 -0.060 0.000 2.014 51 E HA 0.437 4.785 4.350 -0.003 0.000 0.275 51 E C -1.332 175.274 176.600 0.009 0.000 0.997 51 E CA -0.318 56.072 56.400 -0.017 0.000 0.804 51 E CB 0.798 30.475 29.700 -0.039 0.000 1.090 51 E HN 0.581 nan 8.360 nan 0.000 0.401 52 L N 5.220 126.478 121.223 0.057 0.000 2.453 52 L HA 0.338 4.677 4.340 -0.003 0.000 0.261 52 L C -1.891 174.997 176.870 0.030 0.000 1.179 52 L CA -2.054 52.824 54.840 0.064 0.000 0.813 52 L CB 0.260 42.392 42.059 0.121 0.000 1.110 52 L HN 0.474 nan 8.230 nan 0.000 0.466 53 P HA 0.014 nan 4.420 nan 0.000 0.269 53 P C -1.055 176.305 177.300 0.099 0.000 1.209 53 P CA -0.395 62.680 63.100 -0.042 0.000 0.776 53 P CB 0.296 31.830 31.700 -0.277 0.000 0.876 54 E N 1.200 121.458 120.200 0.098 0.000 2.392 54 E HA 0.292 4.640 4.350 -0.003 0.000 0.264 54 E C 0.758 177.492 176.600 0.222 0.000 1.024 54 E CA -0.197 56.278 56.400 0.125 0.000 0.903 54 E CB -0.451 29.291 29.700 0.070 0.000 0.963 54 E HN 0.720 nan 8.360 nan 0.000 0.432 55 G N 1.822 110.707 108.800 0.142 0.000 2.176 55 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.253 55 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.253 55 G C -0.606 174.252 174.900 -0.070 0.000 0.979 55 G CA 0.425 45.551 45.100 0.044 0.000 0.641 55 G HN 0.513 nan 8.290 nan 0.000 0.530 56 Y N 0.714 121.005 120.300 -0.015 0.000 2.598 56 Y HA 0.639 5.187 4.550 -0.003 0.000 0.340 56 Y C 0.439 176.320 175.900 -0.032 0.000 1.038 56 Y CA -0.664 57.417 58.100 -0.031 0.000 1.100 56 Y CB 1.494 39.937 38.460 -0.029 0.000 1.281 56 Y HN 0.415 nan 8.280 nan 0.000 0.488 57 E N 0.730 120.987 120.200 0.095 0.000 2.392 57 E HA 0.905 5.253 4.350 -0.003 0.000 0.269 57 E C -1.681 174.897 176.600 -0.037 0.000 0.924 57 E CA -1.525 54.885 56.400 0.016 0.000 0.784 57 E CB 2.373 32.076 29.700 0.005 0.000 1.292 57 E HN 0.588 nan 8.360 nan 0.000 0.447 58 A N 1.321 124.114 122.820 -0.044 0.000 2.337 58 A HA 0.545 4.863 4.320 -0.003 0.000 0.331 58 A C -1.244 176.376 177.584 0.059 0.000 1.137 58 A CA -0.595 51.432 52.037 -0.016 0.000 0.807 58 A CB 0.635 19.677 19.000 0.068 0.000 1.250 58 A HN 0.701 nan 8.150 nan 0.000 0.468 59 H N -0.203 118.879 119.070 0.020 0.000 2.538 59 H HA 0.575 5.129 4.556 -0.003 0.000 0.353 59 H C -1.228 174.240 175.328 0.232 0.000 1.109 59 H CA -0.987 55.097 56.048 0.061 0.000 1.192 59 H CB 2.113 31.914 29.762 0.066 0.000 1.555 59 H HN 0.383 nan 8.280 nan 0.000 0.518 60 V N 4.402 124.543 119.914 0.377 0.000 2.483 60 V HA 0.323 4.441 4.120 -0.003 0.000 0.297 60 V C -0.193 176.141 176.094 0.401 0.000 1.027 60 V CA -0.725 61.831 62.300 0.427 0.000 0.855 60 V CB 1.448 33.427 31.823 0.260 0.000 0.995 60 V HN 0.585 nan 8.190 nan 0.000 0.424 61 V N 3.361 123.548 119.914 0.454 0.000 3.141 61 V HA 0.822 4.940 4.120 -0.003 0.000 0.312 61 V C -2.907 173.353 176.094 0.278 0.000 1.157 61 V CA -2.954 59.522 62.300 0.294 0.000 1.041 61 V CB 2.337 34.236 31.823 0.127 0.000 1.071 61 V HN 0.609 nan 8.190 nan 0.000 0.441 62 P HA 0.299 nan 4.420 nan 0.000 0.270 62 P C -0.527 176.819 177.300 0.075 0.000 1.223 62 P CA -0.106 63.120 63.100 0.210 0.000 0.785 62 P CB 0.314 32.177 31.700 0.272 0.000 0.923 63 R N 0.391 120.916 120.500 0.043 0.000 2.707 63 R HA 0.110 4.449 4.340 -0.003 0.000 0.270 63 R C 1.783 178.106 176.300 0.038 0.000 1.083 63 R CA 0.194 56.308 56.100 0.023 0.000 1.182 63 R CB -0.019 30.301 30.300 0.034 0.000 1.084 63 R HN 0.544 nan 8.270 nan 0.000 0.528 64 S N -0.406 115.300 115.700 0.010 0.000 2.399 64 S HA -0.162 4.307 4.470 -0.003 0.000 0.231 64 S C 1.549 176.181 174.600 0.052 0.000 1.022 64 S CA 1.327 59.537 58.200 0.016 0.000 0.983 64 S CB -0.149 63.045 63.200 -0.009 0.000 0.803 64 S HN 0.679 nan 8.310 nan 0.000 0.480 65 S N 0.017 115.750 115.700 0.056 0.000 2.577 65 S HA 0.185 4.653 4.470 -0.003 0.000 0.219 65 S C 1.276 175.929 174.600 0.088 0.000 0.962 65 S CA 0.164 58.399 58.200 0.058 0.000 0.921 65 S CB -0.508 62.704 63.200 0.021 0.000 0.789 65 S HN 0.443 nan 8.310 nan 0.000 0.497 66 T N 1.312 115.957 114.554 0.152 0.000 2.746 66 T HA -0.119 4.230 4.350 -0.003 0.000 0.267 66 T C 1.249 176.093 174.700 0.240 0.000 1.039 66 T CA 1.693 63.945 62.100 0.253 0.000 1.142 66 T CB -0.565 68.432 68.868 0.215 0.000 0.866 66 T HN 0.626 nan 8.240 nan 0.000 0.444 67 Y N 1.931 122.314 120.300 0.138 0.000 2.181 67 Y HA -0.104 4.445 4.550 -0.001 0.000 0.288 67 Y C 2.517 178.453 175.900 0.059 0.000 1.146 67 Y CA 1.649 59.821 58.100 0.119 0.000 1.164 67 Y CB -0.107 38.413 38.460 0.100 0.000 0.982 67 Y HN 0.042 nan 8.280 nan 0.000 0.515 68 K N 0.126 120.509 120.400 -0.028 0.000 2.009 68 K HA -0.246 4.073 4.320 -0.003 0.000 0.210 68 K C 1.632 178.084 176.600 -0.247 0.000 1.049 68 K CA 2.256 58.476 56.287 -0.111 0.000 0.929 68 K CB -0.281 32.205 32.500 -0.023 0.000 0.714 68 K HN 0.362 nan 8.250 nan 0.000 0.440 69 N N -1.282 117.242 118.700 -0.294 0.000 2.300 69 N HA -0.027 4.712 4.740 -0.003 0.000 0.179 69 N C 0.720 175.710 175.510 -0.867 0.000 1.016 69 N CA 1.179 53.859 53.050 -0.617 0.000 0.876 69 N CB 0.175 38.169 38.487 -0.821 0.000 0.979 69 N HN 0.148 nan 8.380 nan 0.000 0.432 70 F N -2.310 117.567 119.950 -0.123 0.000 2.834 70 F HA 0.377 4.902 4.527 -0.003 0.000 0.332 70 F C 1.494 177.210 175.800 -0.141 0.000 1.056 70 F CA 0.111 58.054 58.000 -0.094 0.000 1.178 70 F CB 0.392 39.373 39.000 -0.033 0.000 1.037 70 F HN -0.064 nan 8.300 nan 0.000 0.580 71 G N 1.766 110.437 108.800 -0.216 0.000 2.160 71 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.251 71 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.251 71 G C -0.048 174.889 174.900 0.061 0.000 1.008 71 G CA 0.274 45.140 45.100 -0.390 0.000 0.724 71 G HN 0.600 nan 8.290 nan 0.000 0.514 72 V N -1.519 118.537 119.914 0.237 0.000 2.667 72 V HA 0.913 5.031 4.120 -0.003 0.000 0.308 72 V C 0.466 176.843 176.094 0.471 0.000 1.048 72 V CA -1.128 61.389 62.300 0.361 0.000 0.928 72 V CB 1.971 34.001 31.823 0.345 0.000 1.004 72 V HN 0.967 nan 8.190 nan 0.000 0.444 73 I N 0.321 121.127 120.570 0.394 0.000 2.693 73 I HA 0.619 4.787 4.170 -0.003 0.000 0.303 73 I C -0.321 175.908 176.117 0.188 0.000 1.025 73 I CA -0.879 60.599 61.300 0.296 0.000 1.086 73 I CB 1.990 40.112 38.000 0.203 0.000 1.268 73 I HN 0.802 nan 8.210 nan 0.000 0.440 74 Q N 2.625 122.482 119.800 0.094 0.000 2.349 74 Q HA 0.190 4.528 4.340 -0.003 0.000 0.254 74 Q C 0.866 176.850 176.000 -0.026 0.000 0.980 74 Q CA -0.120 55.601 55.803 -0.137 0.000 0.924 74 Q CB 1.329 30.008 28.738 -0.097 0.000 1.209 74 Q HN 0.953 nan 8.270 nan 0.000 0.445 75 T N 0.595 115.161 114.554 0.021 0.000 2.915 75 T HA -0.141 4.207 4.350 -0.003 0.000 0.269 75 T C 0.994 175.691 174.700 -0.004 0.000 1.071 75 T CA 1.366 63.492 62.100 0.042 0.000 1.132 75 T CB -0.097 68.826 68.868 0.092 0.000 0.878 75 T HN 0.695 nan 8.240 nan 0.000 0.479 76 N N 0.742 119.442 118.700 -0.000 0.000 2.314 76 N HA 0.163 4.901 4.740 -0.003 0.000 0.200 76 N C 0.716 176.216 175.510 -0.016 0.000 1.135 76 N CA 0.532 53.575 53.050 -0.012 0.000 0.835 76 N CB 0.110 38.596 38.487 -0.001 0.000 0.989 76 N HN 0.430 nan 8.380 nan 0.000 0.478 77 S N -0.429 115.267 115.700 -0.006 0.000 3.686 77 S HA -0.291 4.177 4.470 -0.003 0.000 0.247 77 S C 0.063 174.683 174.600 0.034 0.000 1.674 77 S CA 1.500 59.706 58.200 0.009 0.000 3.746 77 S CB -1.029 62.166 63.200 -0.008 0.000 0.692 77 S HN 0.644 nan 8.310 nan 0.000 0.466 78 M N 1.862 121.470 119.600 0.013 0.000 2.142 78 M HA 0.540 5.019 4.480 -0.003 0.000 0.299 78 M C -0.053 176.237 176.300 -0.016 0.000 0.960 78 M CA -0.170 55.148 55.300 0.030 0.000 0.920 78 M CB 1.591 34.187 32.600 -0.006 0.000 1.541 78 M HN 0.516 nan 8.290 nan 0.000 0.429 79 G N 3.274 112.081 108.800 0.010 0.000 2.467 79 G HA2 0.522 4.480 3.960 -0.003 0.000 0.257 79 G HA3 0.522 4.480 3.960 -0.003 0.000 0.257 79 G C -1.043 173.801 174.900 -0.093 0.000 1.227 79 G CA -0.399 44.658 45.100 -0.071 0.000 0.835 79 G HN 0.567 nan 8.290 nan 0.000 0.556 80 V N 3.752 123.574 119.914 -0.152 0.000 2.378 80 V HA 0.297 4.415 4.120 -0.003 0.000 0.288 80 V C -0.372 175.563 176.094 -0.265 0.000 1.016 80 V CA -0.785 61.448 62.300 -0.112 0.000 0.840 80 V CB 1.451 33.227 31.823 -0.079 0.000 0.994 80 V HN 0.543 nan 8.190 nan 0.000 0.431 81 I N 3.375 123.749 120.570 -0.328 0.000 2.330 81 I HA 0.364 4.532 4.170 -0.003 0.000 0.286 81 I C 0.097 176.075 176.117 -0.231 0.000 1.025 81 I CA -0.245 60.753 61.300 -0.503 0.000 1.197 81 I CB 1.130 38.558 38.000 -0.953 0.000 1.358 81 I HN 0.603 nan 8.210 nan 0.000 0.467 82 D N 4.391 124.700 120.400 -0.152 0.000 2.344 82 D HA 0.042 4.681 4.640 -0.003 0.000 0.244 82 D C 1.544 177.855 176.300 0.019 0.000 1.134 82 D CA -0.139 53.836 54.000 -0.041 0.000 0.930 82 D CB 1.271 42.057 40.800 -0.023 0.000 1.175 82 D HN 0.648 nan 8.370 nan 0.000 0.437 83 E N 0.370 120.595 120.200 0.042 0.000 2.171 83 E HA -0.270 4.078 4.350 -0.003 0.000 0.197 83 E C 1.373 178.012 176.600 0.065 0.000 0.997 83 E CA 1.451 57.891 56.400 0.066 0.000 0.810 83 E CB -0.320 29.420 29.700 0.067 0.000 0.738 83 E HN 0.363 nan 8.360 nan 0.000 0.467 84 S N -0.162 115.575 115.700 0.061 0.000 2.481 84 S HA -0.163 4.306 4.470 -0.003 0.000 0.231 84 S C 0.898 175.556 174.600 0.096 0.000 0.996 84 S CA 0.011 58.247 58.200 0.060 0.000 0.942 84 S CB -0.502 62.728 63.200 0.050 0.000 0.768 84 S HN 0.415 nan 8.310 nan 0.000 0.520 85 Y N 3.997 124.279 120.300 -0.031 0.000 2.603 85 Y HA 0.330 4.878 4.550 -0.003 0.000 0.341 85 Y C 1.007 176.908 175.900 0.001 0.000 1.272 85 Y CA -0.767 57.313 58.100 -0.033 0.000 1.891 85 Y CB -0.515 37.885 38.460 -0.099 0.000 1.910 85 Y HN 0.459 nan 8.280 nan 0.000 0.432 86 K N 1.071 121.412 120.400 -0.098 0.000 2.589 86 K HA 0.384 4.702 4.320 -0.003 0.000 0.198 86 K C 0.584 177.077 176.600 -0.178 0.000 1.114 86 K CA -0.217 56.006 56.287 -0.108 0.000 1.070 86 K CB 0.122 32.602 32.500 -0.034 0.000 0.860 86 K HN 0.465 nan 8.250 nan 0.000 0.536 87 G N 0.784 109.436 108.800 -0.247 0.000 2.606 87 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.252 87 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.252 87 G C -0.178 174.550 174.900 -0.287 0.000 1.206 87 G CA -0.252 44.716 45.100 -0.220 0.000 0.861 87 G HN 0.165 nan 8.290 nan 0.000 0.561 88 D N -0.675 119.602 120.400 -0.205 0.000 2.263 88 D HA -0.093 4.546 4.640 -0.003 0.000 0.208 88 D C 1.587 177.712 176.300 -0.290 0.000 0.971 88 D CA 1.103 54.977 54.000 -0.208 0.000 0.867 88 D CB 0.068 40.815 40.800 -0.088 0.000 0.929 88 D HN 0.489 nan 8.370 nan 0.000 0.492 89 N N -0.422 118.127 118.700 -0.251 0.000 2.235 89 N HA 0.073 4.811 4.740 -0.003 0.000 0.231 89 N C -0.773 174.583 175.510 -0.256 0.000 1.177 89 N CA -0.231 52.735 53.050 -0.141 0.000 0.874 89 N CB 0.873 39.399 38.487 0.066 0.000 1.097 89 N HN -0.078 nan 8.380 nan 0.000 0.518 90 D N 0.990 121.049 120.400 -0.568 0.000 2.845 90 D HA 0.070 4.708 4.640 -0.003 0.000 0.235 90 D C -0.531 175.476 176.300 -0.489 0.000 1.158 90 D CA -0.019 53.516 54.000 -0.775 0.000 0.990 90 D CB -0.396 39.606 40.800 -1.330 0.000 1.094 90 D HN 0.148 nan 8.370 nan 0.000 0.486 91 F N 0.389 120.409 119.950 0.116 0.000 2.443 91 F HA 0.192 4.718 4.527 -0.002 0.000 0.353 91 F C 0.932 177.088 175.800 0.594 0.000 1.101 91 F CA -0.822 57.344 58.000 0.276 0.000 1.226 91 F CB 0.539 39.645 39.000 0.176 0.000 1.140 91 F HN 0.058 nan 8.300 nan 0.000 0.557 92 W N 4.369 125.861 121.300 0.321 0.000 2.184 92 W HA 0.404 5.063 4.660 -0.003 0.000 0.338 92 W C -0.267 176.353 176.519 0.168 0.000 1.257 92 W CA -1.093 56.318 57.345 0.108 0.000 1.243 92 W CB -0.166 29.273 29.460 -0.034 0.000 1.122 92 W HN 0.328 nan 8.180 nan 0.000 0.585 93 F N 0.226 120.385 119.950 0.347 0.000 2.664 93 F HA 0.681 5.206 4.527 -0.003 0.000 0.317 93 F C -1.801 174.153 175.800 0.256 0.000 1.108 93 F CA -2.743 55.408 58.000 0.252 0.000 0.957 93 F CB 1.186 40.282 39.000 0.162 0.000 1.365 93 F HN 0.148 nan 8.300 nan 0.000 0.475 94 F N 3.535 123.680 119.950 0.326 0.000 2.403 94 F HA 0.655 5.181 4.527 -0.002 0.000 0.355 94 F C -2.792 173.148 175.800 0.234 0.000 1.119 94 F CA -2.832 55.297 58.000 0.215 0.000 1.007 94 F CB 1.762 40.837 39.000 0.127 0.000 1.194 94 F HN 0.197 nan 8.300 nan 0.000 0.443 95 P HA 0.252 nan 4.420 nan 0.000 0.284 95 P C -1.213 175.888 177.300 -0.331 0.000 1.343 95 P CA 0.003 63.029 63.100 -0.124 0.000 0.826 95 P CB 0.990 32.838 31.700 0.246 0.000 0.956 96 A N 4.378 126.987 122.820 -0.350 0.000 2.288 96 A HA 0.518 4.837 4.320 -0.003 0.000 0.320 96 A C -1.450 176.175 177.584 0.070 0.000 1.217 96 A CA -0.669 51.299 52.037 -0.115 0.000 0.840 96 A CB 0.596 19.660 19.000 0.108 0.000 1.179 96 A HN 0.489 nan 8.150 nan 0.000 0.504 97 Y N 2.545 122.941 120.300 0.160 0.000 2.328 97 Y HA 0.554 5.103 4.550 -0.002 0.000 0.337 97 Y C 0.230 176.236 175.900 0.177 0.000 0.966 97 Y CA -0.606 57.633 58.100 0.232 0.000 1.136 97 Y CB 1.317 39.922 38.460 0.241 0.000 1.170 97 Y HN 0.859 nan 8.280 nan 0.000 0.470 98 A N 6.813 129.529 122.820 -0.173 0.000 2.320 98 A HA 0.395 4.714 4.320 -0.003 0.000 0.287 98 A C -0.023 177.568 177.584 0.011 0.000 1.181 98 A CA -0.477 51.543 52.037 -0.029 0.000 0.831 98 A CB 0.244 19.202 19.000 -0.070 0.000 1.102 98 A HN 1.050 nan 8.150 nan 0.000 0.513 99 L N 1.733 123.076 121.223 0.200 0.000 2.567 99 L HA 0.203 4.542 4.340 -0.003 0.000 0.225 99 L C 1.089 178.043 176.870 0.140 0.000 1.119 99 L CA 0.333 55.316 54.840 0.237 0.000 0.871 99 L CB -0.394 41.875 42.059 0.351 0.000 1.036 99 L HN 0.902 nan 8.230 nan 0.000 0.459 100 R N -2.404 118.143 120.500 0.078 0.000 2.710 100 R HA 0.350 4.688 4.340 -0.003 0.000 0.270 100 R C -1.489 174.820 176.300 0.014 0.000 1.021 100 R CA -0.960 55.162 56.100 0.038 0.000 0.889 100 R CB 0.916 31.230 30.300 0.023 0.000 1.243 100 R HN -0.282 nan 8.270 nan 0.000 0.464 101 D N 1.047 121.451 120.400 0.007 0.000 2.455 101 D HA 0.221 4.859 4.640 -0.003 0.000 0.241 101 D C -0.453 175.854 176.300 0.011 0.000 1.138 101 D CA 0.943 54.945 54.000 0.003 0.000 0.877 101 D CB 1.475 42.277 40.800 0.002 0.000 1.187 101 D HN 0.504 nan 8.370 nan 0.000 0.451 102 T N 0.748 115.316 114.554 0.023 0.000 2.816 102 T HA 0.421 4.769 4.350 -0.003 0.000 0.299 102 T C -1.748 172.992 174.700 0.067 0.000 1.230 102 T CA -0.743 61.390 62.100 0.055 0.000 1.007 102 T CB 1.593 70.515 68.868 0.091 0.000 1.289 102 T HN 0.377 nan 8.240 nan 0.000 0.508 103 E N 2.131 122.400 120.200 0.114 0.000 2.275 103 E HA 0.557 4.905 4.350 -0.003 0.000 0.270 103 E C -1.331 175.377 176.600 0.180 0.000 0.882 103 E CA -0.632 55.827 56.400 0.099 0.000 0.758 103 E CB 1.335 31.079 29.700 0.073 0.000 1.195 103 E HN 0.566 nan 8.360 nan 0.000 0.419 104 I N 4.093 124.695 120.570 0.053 0.000 2.377 104 I HA 0.307 4.476 4.170 -0.003 0.000 0.293 104 I C 0.136 176.235 176.117 -0.029 0.000 0.987 104 I CA -0.741 60.504 61.300 -0.093 0.000 1.185 104 I CB 1.407 39.207 38.000 -0.334 0.000 1.341 104 I HN 0.250 nan 8.210 nan 0.000 0.455 105 K N 5.391 125.803 120.400 0.021 0.000 2.118 105 K HA 0.266 4.584 4.320 -0.003 0.000 0.267 105 K C -0.172 176.418 176.600 -0.016 0.000 0.991 105 K CA -0.919 55.379 56.287 0.018 0.000 0.916 105 K CB 1.435 33.969 32.500 0.057 0.000 1.041 105 K HN 0.462 nan 8.250 nan 0.000 0.455 106 K N 0.566 120.958 120.400 -0.013 0.000 2.504 106 K HA -0.160 4.158 4.320 -0.003 0.000 0.278 106 K C 0.736 177.332 176.600 -0.008 0.000 1.025 106 K CA 1.470 57.748 56.287 -0.015 0.000 1.093 106 K CB -0.172 32.321 32.500 -0.012 0.000 0.873 106 K HN 0.842 nan 8.250 nan 0.000 0.483 107 G N 3.120 111.913 108.800 -0.011 0.000 2.195 107 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.246 107 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.246 107 G C -0.390 174.512 174.900 0.003 0.000 0.984 107 G CA 0.184 45.283 45.100 -0.002 0.000 0.633 107 G HN 0.736 nan 8.290 nan 0.000 0.525 108 D N 0.969 121.363 120.400 -0.009 0.000 2.424 108 D HA 0.363 5.002 4.640 -0.003 0.000 0.244 108 D C 1.092 177.372 176.300 -0.034 0.000 1.134 108 D CA 0.014 54.018 54.000 0.007 0.000 0.881 108 D CB 0.443 41.238 40.800 -0.009 0.000 1.191 108 D HN 0.373 nan 8.370 nan 0.000 0.445 109 R N 2.214 122.724 120.500 0.016 0.000 2.370 109 R HA 0.159 4.497 4.340 -0.003 0.000 0.309 109 R C 0.658 176.925 176.300 -0.056 0.000 1.059 109 R CA -0.151 55.949 56.100 0.001 0.000 0.981 109 R CB 0.679 31.006 30.300 0.044 0.000 0.972 109 R HN 0.412 nan 8.270 nan 0.000 0.437 110 I N 2.239 122.709 120.570 -0.167 0.000 4.471 110 I HA 0.084 4.253 4.170 -0.003 0.000 0.326 110 I C -0.238 175.608 176.117 -0.452 0.000 1.300 110 I CA 0.255 61.326 61.300 -0.381 0.000 1.237 110 I CB 0.732 38.389 38.000 -0.572 0.000 1.195 110 I HN 0.807 nan 8.210 nan 0.000 0.427 111 C N -0.431 118.738 119.300 -0.218 0.000 3.293 111 C HA 0.808 5.266 4.460 -0.003 0.000 0.362 111 C C -1.428 173.646 174.990 0.140 0.000 1.539 111 C CA -0.587 58.396 59.018 -0.059 0.000 1.201 111 C CB 1.060 28.783 27.740 -0.029 0.000 1.770 111 C HN 0.471 nan 8.230 nan 0.000 0.440 112 Q N 0.766 120.735 119.800 0.283 0.000 2.418 112 Q HA 0.807 5.145 4.340 -0.003 0.000 0.282 112 Q C -1.398 175.037 176.000 0.725 0.000 1.044 112 Q CA -0.487 55.569 55.803 0.422 0.000 0.813 112 Q CB 2.354 31.273 28.738 0.303 0.000 1.428 112 Q HN 1.444 nan 8.270 nan 0.000 0.402 113 F N -0.385 119.884 119.950 0.531 0.000 2.588 113 F HA 0.841 5.366 4.527 -0.003 0.000 0.314 113 F C -1.257 174.508 175.800 -0.058 0.000 1.069 113 F CA -0.865 57.350 58.000 0.358 0.000 0.931 113 F CB 1.910 41.137 39.000 0.379 0.000 1.260 113 F HN 0.887 nan 8.300 nan 0.000 0.465 114 R N 3.820 123.970 120.500 -0.582 0.000 2.869 114 R HA 0.844 5.182 4.340 -0.003 0.000 0.263 114 R C -1.355 174.764 176.300 -0.301 0.000 1.066 114 R CA -1.031 54.574 56.100 -0.826 0.000 0.960 114 R CB 2.088 31.478 30.300 -1.517 0.000 1.221 114 R HN 0.975 nan 8.270 nan 0.000 0.474 115 I N -1.576 118.843 120.570 -0.251 0.000 2.863 115 I HA 0.675 4.844 4.170 -0.003 0.000 0.311 115 I C -0.718 175.317 176.117 -0.136 0.000 1.026 115 I CA -1.318 59.922 61.300 -0.098 0.000 1.077 115 I CB 2.187 40.213 38.000 0.043 0.000 1.262 115 I HN 0.703 nan 8.210 nan 0.000 0.461 116 M N 3.489 123.051 119.600 -0.062 0.000 2.413 116 M HA 0.345 4.823 4.480 -0.003 0.000 0.287 116 M C -1.220 174.985 176.300 -0.158 0.000 1.186 116 M CA -0.721 54.516 55.300 -0.105 0.000 0.927 116 M CB 2.275 34.691 32.600 -0.308 0.000 1.715 116 M HN 0.785 nan 8.290 nan 0.000 0.478 117 K N 3.662 123.815 120.400 -0.411 0.000 2.448 117 K HA 0.140 4.459 4.320 -0.003 0.000 0.278 117 K C -0.605 175.776 176.600 -0.365 0.000 1.009 117 K CA 0.296 56.094 56.287 -0.815 0.000 0.995 117 K CB 0.700 32.786 32.500 -0.690 0.000 0.917 117 K HN 0.614 nan 8.250 nan 0.000 0.481 118 K N 3.492 123.705 120.400 -0.313 0.000 2.230 118 K HA 0.009 4.328 4.320 -0.003 0.000 0.253 118 K C 0.522 177.054 176.600 -0.112 0.000 1.008 118 K CA -0.135 56.067 56.287 -0.142 0.000 0.910 118 K CB 0.368 32.811 32.500 -0.096 0.000 0.994 118 K HN 0.607 nan 8.250 nan 0.000 0.495 119 M N 0.676 120.241 119.600 -0.059 0.000 2.250 119 M HA 0.190 4.668 4.480 -0.003 0.000 0.325 119 M C -2.138 174.132 176.300 -0.050 0.000 1.084 119 M CA -1.248 54.024 55.300 -0.046 0.000 1.161 119 M CB -0.329 32.257 32.600 -0.024 0.000 1.481 119 M HN 0.223 nan 8.290 nan 0.000 0.449 120 P HA 0.186 nan 4.420 nan 0.000 0.271 120 P C -0.883 176.400 177.300 -0.028 0.000 1.233 120 P CA -0.309 62.769 63.100 -0.037 0.000 0.789 120 P CB 0.111 31.793 31.700 -0.029 0.000 0.951 121 A N 0.986 123.792 122.820 -0.024 0.000 2.566 121 A HA 0.388 4.706 4.320 -0.003 0.000 0.245 121 A C 0.351 177.926 177.584 -0.015 0.000 1.056 121 A CA 0.139 52.165 52.037 -0.017 0.000 0.757 121 A CB -0.911 18.080 19.000 -0.015 0.000 0.979 121 A HN 0.476 nan 8.150 nan 0.000 0.508 122 V N 0.523 120.429 119.914 -0.013 0.000 2.962 122 V HA 0.821 4.939 4.120 -0.003 0.000 0.313 122 V C -0.530 175.558 176.094 -0.010 0.000 1.099 122 V CA -0.804 61.489 62.300 -0.011 0.000 0.971 122 V CB 1.895 33.712 31.823 -0.012 0.000 1.028 122 V HN 0.941 nan 8.190 nan 0.000 0.430 123 E N 2.542 122.736 120.200 -0.009 0.000 2.165 123 E HA 0.542 4.891 4.350 -0.003 0.000 0.266 123 E C -1.804 174.791 176.600 -0.008 0.000 0.889 123 E CA -0.903 55.492 56.400 -0.008 0.000 0.756 123 E CB 1.877 31.573 29.700 -0.007 0.000 1.131 123 E HN 0.731 nan 8.360 nan 0.000 0.411 124 L N 4.753 125.970 121.223 -0.009 0.000 2.290 124 L HA 0.304 4.642 4.340 -0.003 0.000 0.284 124 L C -0.810 176.054 176.870 -0.009 0.000 1.078 124 L CA -0.388 54.447 54.840 -0.009 0.000 0.815 124 L CB 1.585 43.637 42.059 -0.011 0.000 1.162 124 L HN 0.396 nan 8.230 nan 0.000 0.435 125 V N 3.876 123.785 119.914 -0.009 0.000 2.407 125 V HA 0.304 4.422 4.120 -0.003 0.000 0.291 125 V C 0.090 176.177 176.094 -0.011 0.000 1.018 125 V CA -0.949 61.346 62.300 -0.009 0.000 0.842 125 V CB 1.531 33.350 31.823 -0.006 0.000 0.996 125 V HN 0.738 nan 8.190 nan 0.000 0.426 126 E N 4.170 124.362 120.200 -0.014 0.000 2.344 126 E HA 0.456 4.804 4.350 -0.003 0.000 0.270 126 E C -0.560 176.027 176.600 -0.021 0.000 1.021 126 E CA -0.324 56.064 56.400 -0.020 0.000 0.887 126 E CB 1.413 31.099 29.700 -0.024 0.000 0.997 126 E HN 0.645 nan 8.360 nan 0.000 0.429 127 V N 1.204 121.102 119.914 -0.027 0.000 3.001 127 V HA 0.356 4.475 4.120 -0.003 0.000 0.314 127 V C 0.484 176.541 176.094 -0.063 0.000 1.099 127 V CA -0.640 61.645 62.300 -0.025 0.000 0.989 127 V CB 1.871 33.691 31.823 -0.006 0.000 1.040 127 V HN 0.852 nan 8.190 nan 0.000 0.434 128 E N 0.095 120.249 120.200 -0.077 0.000 2.299 128 E HA 0.122 4.471 4.350 -0.003 0.000 0.193 128 E C -0.270 176.061 176.600 -0.448 0.000 0.998 128 E CA 0.676 56.950 56.400 -0.210 0.000 0.851 128 E CB 0.131 29.745 29.700 -0.144 0.000 0.795 128 E HN 0.738 nan 8.360 nan 0.000 0.492 129 H N -0.967 118.100 119.070 -0.004 0.000 3.046 129 H HA 0.345 4.899 4.556 -0.003 0.000 0.363 129 H C -0.545 174.780 175.328 -0.004 0.000 1.203 129 H CA -0.502 55.544 56.048 -0.004 0.000 1.169 129 H CB 1.344 31.104 29.762 -0.004 0.000 1.851 129 H HN -0.096 nan 8.280 nan 0.000 0.546 130 L N 0.000 121.296 121.223 0.122 0.000 2.949 130 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 130 L CA 0.000 54.879 54.840 0.065 0.000 0.813 130 L CB 0.000 42.082 42.059 0.038 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502