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 1hsy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKTGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.125 45.100 0.041 0.000 0.502 2 L N 2.289 123.492 121.223 -0.033 0.000 2.352 2 L HA 0.717 5.058 4.340 0.003 0.000 0.269 2 L C 1.055 177.892 176.870 -0.055 0.000 1.034 2 L CA -0.622 54.061 54.840 -0.261 0.000 0.806 2 L CB 1.749 43.200 42.059 -1.014 0.000 1.244 2 L HN 0.443 nan 8.230 nan 0.000 0.447 3 S N -1.291 114.355 115.700 -0.090 0.000 2.632 3 S HA 0.130 4.602 4.470 0.003 0.000 0.267 3 S C 0.680 175.351 174.600 0.119 0.000 1.276 3 S CA -0.459 57.758 58.200 0.029 0.000 0.998 3 S CB 0.773 63.973 63.200 -0.001 0.000 0.953 3 S HN 0.708 nan 8.310 nan 0.000 0.547 4 D N 1.366 121.873 120.400 0.179 0.000 2.178 4 D HA -0.046 4.596 4.640 0.003 0.000 0.202 4 D C 1.932 178.325 176.300 0.154 0.000 0.974 4 D CA 1.317 55.454 54.000 0.229 0.000 0.841 4 D CB -0.681 40.210 40.800 0.151 0.000 0.953 4 D HN 0.783 nan 8.370 nan 0.000 0.478 5 G N 0.587 109.435 108.800 0.079 0.000 2.422 5 G HA2 -0.244 3.718 3.960 0.003 0.000 0.218 5 G HA3 -0.244 3.718 3.960 0.003 0.000 0.218 5 G C 1.632 176.549 174.900 0.028 0.000 1.146 5 G CA 0.505 45.633 45.100 0.048 0.000 0.769 5 G HN 0.319 nan 8.290 nan 0.000 0.547 6 E N -0.496 119.688 120.200 -0.027 0.000 2.072 6 E HA -0.105 4.247 4.350 0.003 0.000 0.191 6 E C 2.175 178.701 176.600 -0.125 0.000 0.985 6 E CA 0.711 57.034 56.400 -0.129 0.000 0.801 6 E CB -0.171 29.374 29.700 -0.258 0.000 0.750 6 E HN 0.708 nan 8.360 nan 0.000 0.452 7 W N 1.305 122.613 121.300 0.013 0.000 2.358 7 W HA -0.178 4.486 4.660 0.008 0.000 0.303 7 W C 2.557 179.086 176.519 0.017 0.000 1.208 7 W CA 0.831 58.181 57.345 0.009 0.000 1.274 7 W CB -0.142 29.321 29.460 0.004 0.000 1.138 7 W HN 0.165 nan 8.180 nan 0.000 0.515 8 Q N 0.162 120.098 119.800 0.226 0.000 2.045 8 Q HA -0.312 4.030 4.340 0.003 0.000 0.206 8 Q C 2.367 178.433 176.000 0.110 0.000 0.991 8 Q CA 1.778 57.665 55.803 0.140 0.000 0.851 8 Q CB -0.302 28.496 28.738 0.099 0.000 0.911 8 Q HN 0.243 nan 8.270 nan 0.000 0.418 9 Q N -0.449 119.399 119.800 0.079 0.000 2.061 9 Q HA -0.159 4.183 4.340 0.003 0.000 0.204 9 Q C 2.268 178.324 176.000 0.093 0.000 0.984 9 Q CA 1.562 57.405 55.803 0.067 0.000 0.846 9 Q CB -0.526 28.232 28.738 0.034 0.000 0.902 9 Q HN 0.321 nan 8.270 nan 0.000 0.421 10 V N 1.446 121.417 119.914 0.096 0.000 2.252 10 V HA -0.283 3.839 4.120 0.003 0.000 0.249 10 V C 2.491 178.691 176.094 0.178 0.000 1.056 10 V CA 1.777 64.154 62.300 0.128 0.000 1.022 10 V CB -0.713 31.186 31.823 0.127 0.000 0.641 10 V HN 0.291 nan 8.190 nan 0.000 0.445 11 L N -0.182 121.152 121.223 0.186 0.000 2.141 11 L HA -0.149 4.193 4.340 0.003 0.000 0.209 11 L C 2.336 179.294 176.870 0.147 0.000 1.094 11 L CA 1.800 56.748 54.840 0.179 0.000 0.763 11 L CB -0.692 41.456 42.059 0.148 0.000 0.908 11 L HN 0.450 nan 8.230 nan 0.000 0.437 12 N N -0.240 118.523 118.700 0.105 0.000 2.142 12 N HA -0.152 4.590 4.740 0.003 0.000 0.186 12 N C 1.738 177.262 175.510 0.024 0.000 1.023 12 N CA 1.079 54.165 53.050 0.060 0.000 0.852 12 N CB 0.126 38.644 38.487 0.052 0.000 0.998 12 N HN -0.009 nan 8.380 nan 0.000 0.424 13 V N -0.087 119.848 119.914 0.035 0.000 2.358 13 V HA -0.193 3.928 4.120 0.003 0.000 0.246 13 V C 1.921 177.962 176.094 -0.087 0.000 1.047 13 V CA 1.381 63.644 62.300 -0.062 0.000 1.035 13 V CB -0.823 30.982 31.823 -0.029 0.000 0.658 13 V HN 0.539 nan 8.190 nan 0.000 0.452 14 W N 1.368 122.586 121.300 -0.136 0.000 2.350 14 W HA -0.144 4.517 4.660 0.001 0.000 0.289 14 W C 2.145 178.568 176.519 -0.159 0.000 1.215 14 W CA 1.361 58.618 57.345 -0.147 0.000 1.236 14 W CB -0.265 29.147 29.460 -0.081 0.000 1.130 14 W HN 0.395 nan 8.180 nan 0.000 0.541 15 G N 0.777 109.541 108.800 -0.060 0.000 2.462 15 G HA2 -0.298 3.664 3.960 0.003 0.000 0.220 15 G HA3 -0.298 3.664 3.960 0.003 0.000 0.220 15 G C 1.521 176.271 174.900 -0.251 0.000 1.121 15 G CA 0.935 45.962 45.100 -0.122 0.000 0.758 15 G HN 0.247 nan 8.290 nan 0.000 0.559 16 K N -0.193 120.005 120.400 -0.336 0.000 2.103 16 K HA 0.066 4.387 4.320 0.003 0.000 0.204 16 K C 2.551 178.808 176.600 -0.571 0.000 1.052 16 K CA 0.725 56.783 56.287 -0.381 0.000 0.945 16 K CB -0.126 32.031 32.500 -0.573 0.000 0.722 16 K HN 0.193 nan 8.250 nan 0.000 0.443 17 V N 1.782 121.158 119.914 -0.897 0.000 2.343 17 V HA -0.232 3.889 4.120 0.003 0.000 0.247 17 V C 1.859 177.431 176.094 -0.869 0.000 1.051 17 V CA 1.769 63.294 62.300 -1.291 0.000 1.036 17 V CB -0.385 30.486 31.823 -1.586 0.000 0.654 17 V HN 0.320 nan 8.190 nan 0.000 0.451 18 E N 0.094 119.864 120.200 -0.717 0.000 2.265 18 E HA -0.140 4.212 4.350 0.003 0.000 0.196 18 E C 2.206 178.669 176.600 -0.227 0.000 0.996 18 E CA 0.997 57.165 56.400 -0.388 0.000 0.832 18 E CB -0.229 29.330 29.700 -0.235 0.000 0.756 18 E HN 0.621 nan 8.360 nan 0.000 0.491 19 A N 1.063 123.753 122.820 -0.217 0.000 2.066 19 A HA -0.120 4.202 4.320 0.003 0.000 0.218 19 A C 0.959 178.509 177.584 -0.057 0.000 1.157 19 A CA 1.120 53.098 52.037 -0.099 0.000 0.670 19 A CB 0.312 19.279 19.000 -0.055 0.000 0.804 19 A HN 0.127 nan 8.150 nan 0.000 0.453 20 D N -1.022 119.333 120.400 -0.075 0.000 3.118 20 D HA 0.132 4.774 4.640 0.003 0.000 0.259 20 D C 0.957 177.281 176.300 0.040 0.000 1.292 20 D CA -0.197 53.821 54.000 0.029 0.000 0.784 20 D CB -0.461 40.403 40.800 0.107 0.000 1.413 20 D HN 0.267 nan 8.370 nan 0.000 0.583 21 I N -0.645 119.884 120.570 -0.068 0.000 2.163 21 I HA -0.183 3.989 4.170 0.003 0.000 0.243 21 I C 1.976 178.093 176.117 -0.001 0.000 1.085 21 I CA 1.513 62.764 61.300 -0.081 0.000 1.347 21 I CB -0.794 37.170 38.000 -0.061 0.000 1.044 21 I HN 0.182 nan 8.210 nan 0.000 0.408 22 A N 2.014 124.837 122.820 0.006 0.000 1.865 22 A HA -0.096 4.226 4.320 0.003 0.000 0.217 22 A C 2.472 180.056 177.584 -0.000 0.000 1.191 22 A CA 2.293 54.335 52.037 0.008 0.000 0.623 22 A CB -1.709 17.295 19.000 0.006 0.000 0.826 22 A HN 0.585 nan 8.150 nan 0.000 0.444 23 G N -1.736 107.065 108.800 0.003 0.000 2.408 23 G HA2 -0.181 3.781 3.960 0.003 0.000 0.217 23 G HA3 -0.181 3.781 3.960 0.003 0.000 0.217 23 G C 1.392 176.238 174.900 -0.090 0.000 1.150 23 G CA 1.276 46.346 45.100 -0.051 0.000 0.776 23 G HN 0.688 nan 8.290 nan 0.000 0.542 24 H N 0.054 119.064 119.070 -0.099 0.000 2.357 24 H HA 0.062 4.620 4.556 0.002 0.000 0.301 24 H C 2.826 178.095 175.328 -0.098 0.000 1.082 24 H CA 1.360 57.342 56.048 -0.109 0.000 1.342 24 H CB -0.275 29.389 29.762 -0.162 0.000 1.389 24 H HN 0.339 nan 8.280 nan 0.000 0.511 25 G N -0.151 108.667 108.800 0.031 0.000 2.422 25 G HA2 -0.268 3.694 3.960 0.003 0.000 0.218 25 G HA3 -0.268 3.694 3.960 0.003 0.000 0.218 25 G C 1.556 176.413 174.900 -0.072 0.000 1.140 25 G CA 0.600 45.695 45.100 -0.008 0.000 0.775 25 G HN 0.398 nan 8.290 nan 0.000 0.545 26 Q N 0.118 119.871 119.800 -0.078 0.000 2.016 26 Q HA -0.106 4.235 4.340 0.003 0.000 0.200 26 Q C 2.369 178.277 176.000 -0.152 0.000 0.978 26 Q CA 1.521 57.253 55.803 -0.119 0.000 0.833 26 Q CB -0.167 28.516 28.738 -0.092 0.000 0.895 26 Q HN 0.595 nan 8.270 nan 0.000 0.427 27 E N -0.526 119.596 120.200 -0.129 0.000 2.150 27 E HA -0.137 4.214 4.350 0.003 0.000 0.193 27 E C 2.078 178.602 176.600 -0.125 0.000 0.985 27 E CA 1.026 57.349 56.400 -0.127 0.000 0.814 27 E CB 0.183 29.805 29.700 -0.129 0.000 0.752 27 E HN 0.179 nan 8.360 nan 0.000 0.466 28 V N 1.319 121.168 119.914 -0.108 0.000 2.295 28 V HA -0.264 3.858 4.120 0.003 0.000 0.246 28 V C 2.244 178.206 176.094 -0.220 0.000 1.049 28 V CA 1.506 63.747 62.300 -0.097 0.000 1.024 28 V CB -0.330 31.473 31.823 -0.033 0.000 0.648 28 V HN 0.295 nan 8.190 nan 0.000 0.447 29 L N -0.836 120.182 121.223 -0.342 0.000 2.093 29 L HA -0.151 4.191 4.340 0.003 0.000 0.208 29 L C 2.341 178.685 176.870 -0.876 0.000 1.085 29 L CA 1.469 55.865 54.840 -0.741 0.000 0.755 29 L CB -0.465 41.120 42.059 -0.790 0.000 0.904 29 L HN 0.285 nan 8.230 nan 0.000 0.435 30 I N -0.297 119.998 120.570 -0.458 0.000 2.226 30 I HA -0.296 3.876 4.170 0.003 0.000 0.245 30 I C 2.826 178.823 176.117 -0.201 0.000 1.100 30 I CA 1.023 62.172 61.300 -0.253 0.000 1.374 30 I CB -0.293 37.617 38.000 -0.149 0.000 1.057 30 I HN 0.261 nan 8.210 nan 0.000 0.413 31 R N 1.633 122.013 120.500 -0.200 0.000 2.073 31 R HA -0.191 4.151 4.340 0.003 0.000 0.234 31 R C 2.185 178.386 176.300 -0.165 0.000 1.134 31 R CA 1.669 57.666 56.100 -0.171 0.000 0.952 31 R CB -0.997 29.218 30.300 -0.142 0.000 0.850 31 R HN 0.264 nan 8.270 nan 0.000 0.433 32 L N -0.201 120.907 121.223 -0.191 0.000 1.970 32 L HA -0.114 4.228 4.340 0.003 0.000 0.212 32 L C 1.943 178.799 176.870 -0.023 0.000 1.071 32 L CA 1.887 56.664 54.840 -0.104 0.000 0.751 32 L CB -0.666 41.291 42.059 -0.171 0.000 0.889 32 L HN 0.170 nan 8.230 nan 0.000 0.432 33 F N -0.015 119.898 119.950 -0.061 0.000 2.186 33 F HA -0.136 4.393 4.527 0.003 0.000 0.299 33 F C 2.750 178.489 175.800 -0.102 0.000 1.090 33 F CA 1.443 59.397 58.000 -0.077 0.000 1.307 33 F CB -2.031 36.895 39.000 -0.124 0.000 1.019 33 F HN 0.347 nan 8.300 nan 0.000 0.489 34 T N -2.812 111.770 114.554 0.048 0.000 2.942 34 T HA 0.076 4.428 4.350 0.003 0.000 0.265 34 T C 2.346 176.974 174.700 -0.121 0.000 1.062 34 T CA 1.015 63.095 62.100 -0.032 0.000 1.139 34 T CB -0.953 67.882 68.868 -0.055 0.000 0.883 34 T HN 0.242 nan 8.240 nan 0.000 0.468 35 G N 0.807 109.491 108.800 -0.194 0.000 2.394 35 G HA2 -0.044 3.917 3.960 0.003 0.000 0.214 35 G HA3 -0.044 3.917 3.960 0.003 0.000 0.214 35 G C 0.774 175.313 174.900 -0.601 0.000 1.176 35 G CA 0.166 45.013 45.100 -0.422 0.000 0.786 35 G HN 0.668 nan 8.290 nan 0.000 0.533 36 H N 0.819 119.765 119.070 -0.207 0.000 2.418 36 H HA 0.205 4.762 4.556 0.001 0.000 0.238 36 H C -1.629 173.653 175.328 -0.078 0.000 1.403 36 H CA -1.496 54.412 56.048 -0.233 0.000 1.419 36 H CB 1.699 31.167 29.762 -0.489 0.000 1.463 36 H HN 0.245 nan 8.280 nan 0.000 0.515 37 P HA -0.232 nan 4.420 nan 0.000 0.218 37 P C 1.498 178.835 177.300 0.061 0.000 1.146 37 P CA 1.202 64.327 63.100 0.041 0.000 0.813 37 P CB 0.420 32.123 31.700 0.006 0.000 0.778 38 E N 0.695 120.942 120.200 0.077 0.000 2.265 38 E HA -0.156 4.196 4.350 0.003 0.000 0.196 38 E C 1.542 178.209 176.600 0.111 0.000 0.996 38 E CA 1.955 58.424 56.400 0.115 0.000 0.832 38 E CB -1.657 28.150 29.700 0.178 0.000 0.756 38 E HN 0.354 nan 8.360 nan 0.000 0.491 39 T N -0.444 114.132 114.554 0.037 0.000 2.904 39 T HA -0.089 4.263 4.350 0.003 0.000 0.267 39 T C 2.043 176.921 174.700 0.297 0.000 1.059 39 T CA 0.873 63.023 62.100 0.084 0.000 1.137 39 T CB -0.487 68.428 68.868 0.078 0.000 0.879 39 T HN 0.135 nan 8.240 nan 0.000 0.467 40 L N 1.290 122.590 121.223 0.129 0.000 2.187 40 L HA 0.001 4.343 4.340 0.003 0.000 0.213 40 L C 2.288 179.206 176.870 0.080 0.000 1.100 40 L CA 1.624 56.378 54.840 -0.144 0.000 0.765 40 L CB -0.534 41.331 42.059 -0.324 0.000 0.904 40 L HN 0.193 nan 8.230 nan 0.000 0.437 41 E N -0.432 119.846 120.200 0.130 0.000 2.516 41 E HA -0.102 4.250 4.350 0.003 0.000 0.199 41 E C 1.432 178.137 176.600 0.175 0.000 1.069 41 E CA 0.252 56.734 56.400 0.137 0.000 0.876 41 E CB 0.010 29.785 29.700 0.126 0.000 0.843 41 E HN 0.443 nan 8.360 nan 0.000 0.530 42 K N -0.030 120.519 120.400 0.248 0.000 2.426 42 K HA 0.101 4.423 4.320 0.003 0.000 0.193 42 K C -0.014 176.561 176.600 -0.042 0.000 1.028 42 K CA 0.086 56.446 56.287 0.122 0.000 1.047 42 K CB 0.144 32.740 32.500 0.159 0.000 0.821 42 K HN 0.017 nan 8.250 nan 0.000 0.513 43 F N 1.228 121.226 119.950 0.081 0.000 2.347 43 F HA 0.216 4.744 4.527 0.002 0.000 0.366 43 F C 1.021 176.775 175.800 -0.077 0.000 1.107 43 F CA -0.911 57.092 58.000 0.005 0.000 1.058 43 F CB 1.329 40.388 39.000 0.099 0.000 1.236 43 F HN -0.147 nan 8.300 nan 0.000 0.456 44 D N 1.931 122.367 120.400 0.060 0.000 2.310 44 D HA -0.127 4.515 4.640 0.003 0.000 0.212 44 D C 1.625 177.904 176.300 -0.035 0.000 0.965 44 D CA 1.022 55.032 54.000 0.016 0.000 0.879 44 D CB 0.221 41.022 40.800 0.001 0.000 0.921 44 D HN 0.608 nan 8.370 nan 0.000 0.510 45 K N -0.600 119.690 120.400 -0.184 0.000 2.404 45 K HA 0.077 4.399 4.320 0.003 0.000 0.194 45 K C 0.650 177.067 176.600 -0.304 0.000 1.023 45 K CA 0.145 56.255 56.287 -0.296 0.000 1.094 45 K CB 0.207 32.436 32.500 -0.452 0.000 0.841 45 K HN -0.028 nan 8.250 nan 0.000 0.523 46 F N 1.621 121.626 119.950 0.092 0.000 2.706 46 F HA 0.304 4.833 4.527 0.003 0.000 0.313 46 F C 1.890 177.559 175.800 -0.219 0.000 1.096 46 F CA -1.124 56.782 58.000 -0.157 0.000 1.219 46 F CB 0.292 39.039 39.000 -0.422 0.000 1.051 46 F HN -0.094 nan 8.300 nan 0.000 0.568 47 K N 1.159 121.602 120.400 0.071 0.000 2.077 47 K HA -0.275 4.046 4.320 0.003 0.000 0.213 47 K C 2.264 178.871 176.600 0.013 0.000 1.051 47 K CA 2.417 58.729 56.287 0.041 0.000 0.929 47 K CB -0.540 32.005 32.500 0.075 0.000 0.715 47 K HN 0.455 nan 8.250 nan 0.000 0.451 48 H N 0.649 119.729 119.070 0.018 0.000 2.321 48 H HA -0.066 4.492 4.556 0.003 0.000 0.300 48 H C 0.818 176.155 175.328 0.015 0.000 1.087 48 H CA 0.542 56.601 56.048 0.017 0.000 1.319 48 H CB -1.162 28.613 29.762 0.022 0.000 1.379 48 H HN 0.107 nan 8.280 nan 0.000 0.501 49 L N 1.638 122.442 121.223 -0.698 0.000 2.559 49 L HA -0.049 4.293 4.340 0.003 0.000 0.282 49 L C 1.193 177.957 176.870 -0.177 0.000 1.232 49 L CA 0.629 55.238 54.840 -0.385 0.000 0.885 49 L CB 0.459 42.283 42.059 -0.391 0.000 1.131 49 L HN 0.275 nan 8.230 nan 0.000 0.498 50 K N -0.046 120.296 120.400 -0.097 0.000 2.544 50 K HA 0.114 4.435 4.320 0.003 0.000 0.213 50 K C 0.378 176.950 176.600 -0.046 0.000 1.392 50 K CA 0.148 56.400 56.287 -0.058 0.000 0.980 50 K CB 1.026 33.509 32.500 -0.027 0.000 1.177 50 K HN 0.798 nan 8.250 nan 0.000 0.570 51 T N -2.013 112.515 114.554 -0.044 0.000 2.940 51 T HA 0.249 4.601 4.350 0.003 0.000 0.288 51 T C 0.713 175.391 174.700 -0.036 0.000 1.045 51 T CA -0.787 61.294 62.100 -0.033 0.000 1.018 51 T CB 2.232 71.088 68.868 -0.021 0.000 1.151 51 T HN 0.036 nan 8.240 nan 0.000 0.529 52 E N -0.063 120.119 120.200 -0.031 0.000 2.358 52 E HA 0.021 4.372 4.350 0.003 0.000 0.195 52 E C 1.973 178.554 176.600 -0.032 0.000 1.010 52 E CA 0.708 57.089 56.400 -0.032 0.000 0.856 52 E CB -0.277 29.403 29.700 -0.034 0.000 0.795 52 E HN 0.755 nan 8.360 nan 0.000 0.504 53 A N 1.200 124.005 122.820 -0.026 0.000 1.854 53 A HA -0.165 4.156 4.320 0.003 0.000 0.214 53 A C 1.905 179.479 177.584 -0.017 0.000 1.192 53 A CA 1.268 53.292 52.037 -0.020 0.000 0.611 53 A CB -0.437 18.554 19.000 -0.014 0.000 0.832 53 A HN 0.230 nan 8.150 nan 0.000 0.442 54 E N -0.768 119.424 120.200 -0.014 0.000 2.097 54 E HA -0.252 4.100 4.350 0.003 0.000 0.196 54 E C 2.063 178.653 176.600 -0.018 0.000 1.000 54 E CA 1.708 58.105 56.400 -0.005 0.000 0.804 54 E CB -0.259 29.435 29.700 -0.010 0.000 0.740 54 E HN 0.638 nan 8.360 nan 0.000 0.454 55 M N 0.264 119.838 119.600 -0.043 0.000 2.067 55 M HA -0.190 4.291 4.480 0.003 0.000 0.260 55 M C 2.077 178.345 176.300 -0.054 0.000 1.069 55 M CA 1.336 56.600 55.300 -0.061 0.000 1.117 55 M CB 0.017 32.589 32.600 -0.046 0.000 1.334 55 M HN -0.107 nan 8.290 nan 0.000 0.407 56 K N -0.122 120.251 120.400 -0.044 0.000 2.209 56 K HA -0.049 4.273 4.320 0.003 0.000 0.204 56 K C 1.741 178.326 176.600 -0.026 0.000 1.048 56 K CA 1.445 57.706 56.287 -0.042 0.000 0.940 56 K CB -0.324 32.153 32.500 -0.039 0.000 0.729 56 K HN 0.337 nan 8.250 nan 0.000 0.451 57 A N 0.885 123.698 122.820 -0.010 0.000 2.218 57 A HA 0.006 4.328 4.320 0.003 0.000 0.209 57 A C 1.104 178.705 177.584 0.027 0.000 1.168 57 A CA 0.086 52.128 52.037 0.008 0.000 0.804 57 A CB 0.068 19.078 19.000 0.015 0.000 0.834 57 A HN 0.145 nan 8.150 nan 0.000 0.482 58 S N 0.146 115.863 115.700 0.028 0.000 2.465 58 S HA 0.251 4.723 4.470 0.003 0.000 0.279 58 S C 0.674 175.308 174.600 0.056 0.000 1.201 58 S CA -0.484 57.758 58.200 0.070 0.000 1.053 58 S CB 0.498 63.756 63.200 0.096 0.000 0.953 58 S HN 0.339 nan 8.310 nan 0.000 0.488 59 E N 3.331 123.574 120.200 0.072 0.000 2.285 59 E HA -0.047 4.305 4.350 0.003 0.000 0.194 59 E C 1.048 177.702 176.600 0.090 0.000 0.997 59 E CA 0.562 56.999 56.400 0.060 0.000 0.845 59 E CB -0.087 29.643 29.700 0.052 0.000 0.782 59 E HN 0.758 nan 8.360 nan 0.000 0.491 60 D N 0.297 120.785 120.400 0.146 0.000 2.178 60 D HA -0.121 4.520 4.640 0.003 0.000 0.202 60 D C 1.770 178.235 176.300 0.275 0.000 0.974 60 D CA 0.249 54.382 54.000 0.221 0.000 0.841 60 D CB 0.099 41.067 40.800 0.281 0.000 0.953 60 D HN 0.113 nan 8.370 nan 0.000 0.478 61 L N 0.799 122.118 121.223 0.161 0.000 2.156 61 L HA -0.007 4.335 4.340 0.003 0.000 0.208 61 L C 1.596 178.437 176.870 -0.049 0.000 1.095 61 L CA 1.669 56.444 54.840 -0.108 0.000 0.770 61 L CB -0.676 41.178 42.059 -0.342 0.000 0.914 61 L HN -0.103 nan 8.230 nan 0.000 0.439 62 K N -0.064 120.338 120.400 0.003 0.000 2.097 62 K HA -0.184 4.138 4.320 0.003 0.000 0.205 62 K C 2.088 178.712 176.600 0.040 0.000 1.050 62 K CA 1.231 57.519 56.287 0.002 0.000 0.938 62 K CB 0.009 32.512 32.500 0.005 0.000 0.718 62 K HN 0.337 nan 8.250 nan 0.000 0.442 63 K N 0.824 121.271 120.400 0.078 0.000 2.002 63 K HA -0.128 4.193 4.320 0.003 0.000 0.209 63 K C 1.970 178.646 176.600 0.126 0.000 1.048 63 K CA 1.878 58.225 56.287 0.100 0.000 0.930 63 K CB -0.063 32.506 32.500 0.115 0.000 0.714 63 K HN 0.000 nan 8.250 nan 0.000 0.438 64 T N 0.068 114.731 114.554 0.181 0.000 2.803 64 T HA -0.120 4.232 4.350 0.003 0.000 0.269 64 T C 1.715 176.500 174.700 0.140 0.000 1.052 64 T CA 1.273 63.507 62.100 0.224 0.000 1.136 64 T CB -0.540 68.567 68.868 0.399 0.000 0.864 64 T HN 0.540 nan 8.240 nan 0.000 0.467 65 G N 1.408 110.246 108.800 0.063 0.000 2.446 65 G HA2 -0.233 3.729 3.960 0.003 0.000 0.217 65 G HA3 -0.233 3.729 3.960 0.003 0.000 0.217 65 G C 1.722 176.659 174.900 0.062 0.000 1.168 65 G CA 1.456 46.572 45.100 0.026 0.000 0.771 65 G HN 0.462 nan 8.290 nan 0.000 0.551 66 T N 0.797 115.390 114.554 0.064 0.000 2.788 66 T HA -0.100 4.251 4.350 0.003 0.000 0.268 66 T C 2.518 177.276 174.700 0.097 0.000 1.044 66 T CA 1.191 63.334 62.100 0.071 0.000 1.139 66 T CB -0.248 68.656 68.868 0.059 0.000 0.867 66 T HN 0.060 nan 8.240 nan 0.000 0.454 67 V N 1.168 121.150 119.914 0.113 0.000 2.295 67 V HA -0.146 3.975 4.120 0.003 0.000 0.246 67 V C 2.680 178.856 176.094 0.136 0.000 1.049 67 V CA 1.313 63.688 62.300 0.126 0.000 1.024 67 V CB -0.686 31.222 31.823 0.142 0.000 0.648 67 V HN 0.311 nan 8.190 nan 0.000 0.447 68 V N -0.158 119.847 119.914 0.151 0.000 2.287 68 V HA -0.260 3.862 4.120 0.003 0.000 0.248 68 V C 2.234 178.407 176.094 0.132 0.000 1.053 68 V CA 2.023 64.415 62.300 0.153 0.000 1.027 68 V CB -0.547 31.378 31.823 0.170 0.000 0.646 68 V HN 0.449 nan 8.190 nan 0.000 0.447 69 L N -0.500 120.815 121.223 0.153 0.000 2.376 69 L HA -0.086 4.255 4.340 0.003 0.000 0.219 69 L C 2.449 179.499 176.870 0.299 0.000 1.133 69 L CA 1.129 56.121 54.840 0.254 0.000 0.816 69 L CB -0.748 41.437 42.059 0.211 0.000 0.933 69 L HN 0.385 nan 8.230 nan 0.000 0.449 70 T N -0.058 114.607 114.554 0.184 0.000 2.812 70 T HA -0.060 4.292 4.350 0.003 0.000 0.264 70 T C 2.064 176.821 174.700 0.094 0.000 1.042 70 T CA 1.206 63.403 62.100 0.161 0.000 1.140 70 T CB 0.009 68.945 68.868 0.113 0.000 0.870 70 T HN 0.423 nan 8.240 nan 0.000 0.445 71 A N 1.264 124.126 122.820 0.070 0.000 1.898 71 A HA 0.035 4.357 4.320 0.003 0.000 0.216 71 A C 2.213 179.749 177.584 -0.080 0.000 1.181 71 A CA 1.109 53.159 52.037 0.021 0.000 0.620 71 A CB -0.740 18.297 19.000 0.062 0.000 0.819 71 A HN 0.399 nan 8.150 nan 0.000 0.442 72 L N 0.173 121.320 121.223 -0.128 0.000 2.017 72 L HA -0.004 4.338 4.340 0.003 0.000 0.208 72 L C 2.403 178.936 176.870 -0.562 0.000 1.073 72 L CA 2.395 57.007 54.840 -0.379 0.000 0.745 72 L CB -1.110 40.753 42.059 -0.326 0.000 0.894 72 L HN 0.291 nan 8.230 nan 0.000 0.432 73 G N -1.064 107.402 108.800 -0.555 0.000 2.442 73 G HA2 -0.242 3.720 3.960 0.003 0.000 0.219 73 G HA3 -0.242 3.720 3.960 0.003 0.000 0.219 73 G C 1.507 176.147 174.900 -0.433 0.000 1.141 73 G CA 0.612 45.196 45.100 -0.860 0.000 0.763 73 G HN 0.610 nan 8.290 nan 0.000 0.554 74 G N 0.636 109.315 108.800 -0.203 0.000 2.422 74 G HA2 -0.082 3.879 3.960 0.003 0.000 0.218 74 G HA3 -0.082 3.879 3.960 0.003 0.000 0.218 74 G C 1.725 176.542 174.900 -0.138 0.000 1.140 74 G CA 0.664 45.692 45.100 -0.119 0.000 0.775 74 G HN 0.461 nan 8.290 nan 0.000 0.545 75 I N 0.152 120.610 120.570 -0.187 0.000 2.333 75 I HA 0.001 4.173 4.170 0.003 0.000 0.246 75 I C 2.557 178.589 176.117 -0.141 0.000 1.106 75 I CA 0.414 61.637 61.300 -0.129 0.000 1.411 75 I CB -0.084 37.818 38.000 -0.164 0.000 1.082 75 I HN 0.090 nan 8.210 nan 0.000 0.420 76 L N 0.452 121.503 121.223 -0.286 0.000 2.131 76 L HA -0.199 4.143 4.340 0.003 0.000 0.210 76 L C 2.175 178.917 176.870 -0.214 0.000 1.092 76 L CA 1.386 56.099 54.840 -0.212 0.000 0.759 76 L CB -0.547 41.264 42.059 -0.412 0.000 0.903 76 L HN 0.169 nan 8.230 nan 0.000 0.435 77 K N -0.092 120.167 120.400 -0.235 0.000 2.504 77 K HA -0.070 4.252 4.320 0.003 0.000 0.195 77 K C 1.580 178.062 176.600 -0.197 0.000 1.036 77 K CA 0.518 56.700 56.287 -0.175 0.000 0.984 77 K CB 0.176 32.603 32.500 -0.121 0.000 0.788 77 K HN 0.149 nan 8.250 nan 0.000 0.488 78 K N 0.598 120.876 120.400 -0.204 0.000 2.426 78 K HA 0.039 4.360 4.320 0.003 0.000 0.193 78 K C -0.115 176.253 176.600 -0.386 0.000 1.028 78 K CA 0.217 56.392 56.287 -0.185 0.000 1.047 78 K CB 0.268 32.732 32.500 -0.060 0.000 0.821 78 K HN 0.030 nan 8.250 nan 0.000 0.513 79 K N 0.268 120.202 120.400 -0.776 0.000 3.156 79 K HA -0.239 4.082 4.320 0.003 0.000 0.266 79 K C 0.624 176.480 176.600 -1.240 0.000 0.966 79 K CA 0.305 55.520 56.287 -1.787 0.000 0.719 79 K CB -1.959 29.710 32.500 -1.386 0.000 1.333 79 K HN 0.563 nan 8.250 nan 0.000 0.468 80 G N -0.492 107.900 108.800 -0.679 0.000 2.179 80 G HA2 -0.335 3.626 3.960 0.003 0.000 0.260 80 G HA3 -0.335 3.626 3.960 0.003 0.000 0.260 80 G C -0.067 174.310 174.900 -0.871 0.000 0.977 80 G CA 0.596 45.385 45.100 -0.519 0.000 0.641 80 G HN 0.667 nan 8.290 nan 0.000 0.533 81 H N 0.784 119.605 119.070 -0.416 0.000 2.557 81 H HA 0.375 4.934 4.556 0.004 0.000 0.236 81 H C 1.319 176.537 175.328 -0.182 0.000 1.676 81 H CA 0.252 56.129 56.048 -0.284 0.000 1.197 81 H CB -0.246 29.396 29.762 -0.200 0.000 1.604 81 H HN 0.749 nan 8.280 nan 0.000 0.509 82 H N -0.065 119.006 119.070 0.002 0.000 2.472 82 H HA 0.064 4.621 4.556 0.002 0.000 0.287 82 H C 0.886 176.231 175.328 0.028 0.000 1.112 82 H CA -0.204 55.851 56.048 0.012 0.000 1.021 82 H CB 0.548 30.316 29.762 0.010 0.000 1.635 82 H HN 0.476 nan 8.280 nan 0.000 0.559 83 E N 1.766 122.053 120.200 0.146 0.000 2.058 83 E HA -0.197 4.155 4.350 0.003 0.000 0.194 83 E C 1.958 178.626 176.600 0.113 0.000 0.997 83 E CA 1.287 57.771 56.400 0.140 0.000 0.801 83 E CB -0.560 29.184 29.700 0.072 0.000 0.746 83 E HN 0.456 nan 8.360 nan 0.000 0.450 84 A N 1.541 124.413 122.820 0.087 0.000 1.908 84 A HA -0.219 4.102 4.320 0.003 0.000 0.218 84 A C 1.963 179.588 177.584 0.069 0.000 1.181 84 A CA 2.040 54.116 52.037 0.064 0.000 0.627 84 A CB -0.459 18.569 19.000 0.047 0.000 0.818 84 A HN 0.304 nan 8.150 nan 0.000 0.445 85 E N -1.029 119.222 120.200 0.085 0.000 2.385 85 E HA 0.100 4.451 4.350 0.003 0.000 0.194 85 E C 1.640 178.285 176.600 0.074 0.000 1.013 85 E CA 0.374 56.817 56.400 0.072 0.000 0.866 85 E CB -0.121 29.616 29.700 0.062 0.000 0.832 85 E HN 0.496 nan 8.360 nan 0.000 0.500 86 L N 0.812 122.082 121.223 0.079 0.000 2.168 86 L HA 0.092 4.434 4.340 0.003 0.000 0.203 86 L C 2.010 178.906 176.870 0.043 0.000 1.078 86 L CA 1.452 56.316 54.840 0.040 0.000 0.780 86 L CB -0.226 41.817 42.059 -0.026 0.000 0.939 86 L HN -0.078 nan 8.230 nan 0.000 0.451 87 K N 0.207 120.642 120.400 0.058 0.000 2.015 87 K HA -0.219 4.102 4.320 0.003 0.000 0.220 87 K C -0.589 176.047 176.600 0.060 0.000 1.055 87 K CA 2.533 58.853 56.287 0.055 0.000 0.951 87 K CB -1.374 31.157 32.500 0.052 0.000 0.725 87 K HN 0.277 nan 8.250 nan 0.000 0.449 88 P HA -0.213 nan 4.420 nan 0.000 0.216 88 P C 1.675 179.038 177.300 0.105 0.000 1.150 88 P CA 1.063 64.205 63.100 0.069 0.000 0.843 88 P CB -0.148 31.592 31.700 0.067 0.000 0.787 89 L N -0.040 121.253 121.223 0.116 0.000 1.994 89 L HA -0.093 4.249 4.340 0.003 0.000 0.208 89 L C 2.493 179.468 176.870 0.176 0.000 1.071 89 L CA 2.386 57.317 54.840 0.152 0.000 0.745 89 L CB -1.887 40.226 42.059 0.090 0.000 0.892 89 L HN -0.052 nan 8.230 nan 0.000 0.431 90 A N -0.911 121.973 122.820 0.106 0.000 1.933 90 A HA -0.256 4.066 4.320 0.003 0.000 0.218 90 A C 2.100 179.807 177.584 0.205 0.000 1.175 90 A CA 1.737 53.880 52.037 0.177 0.000 0.628 90 A CB -0.407 18.654 19.000 0.101 0.000 0.814 90 A HN 0.640 nan 8.150 nan 0.000 0.444 91 Q N -0.087 119.775 119.800 0.103 0.000 2.079 91 Q HA -0.119 4.223 4.340 0.003 0.000 0.200 91 Q C 2.458 178.431 176.000 -0.046 0.000 0.974 91 Q CA 1.887 57.697 55.803 0.012 0.000 0.840 91 Q CB -0.289 28.447 28.738 -0.003 0.000 0.898 91 Q HN 0.825 nan 8.270 nan 0.000 0.430 92 S N -0.315 115.401 115.700 0.026 0.000 2.423 92 S HA -0.162 4.310 4.470 0.003 0.000 0.231 92 S C 1.462 175.977 174.600 -0.141 0.000 1.014 92 S CA 1.073 59.223 58.200 -0.085 0.000 0.965 92 S CB -0.262 62.953 63.200 0.025 0.000 0.785 92 S HN 0.390 nan 8.310 nan 0.000 0.495 93 H N 1.078 120.168 119.070 0.032 0.000 2.502 93 H HA 0.454 5.012 4.556 0.003 0.000 0.283 93 H C 2.306 177.534 175.328 -0.167 0.000 1.015 93 H CA 1.021 57.147 56.048 0.130 0.000 1.298 93 H CB -0.219 29.720 29.762 0.296 0.000 1.411 93 H HN 0.583 nan 8.280 nan 0.000 0.556 94 A N -0.267 122.339 122.820 -0.356 0.000 1.871 94 A HA -0.088 4.234 4.320 0.003 0.000 0.211 94 A C 2.405 179.335 177.584 -1.090 0.000 1.207 94 A CA 1.600 52.921 52.037 -1.193 0.000 0.620 94 A CB -0.698 17.680 19.000 -1.036 0.000 0.860 94 A HN 0.508 nan 8.150 nan 0.000 0.450 95 T N -3.069 111.126 114.554 -0.598 0.000 2.939 95 T HA 0.080 4.432 4.350 0.003 0.000 0.254 95 T C 1.916 176.371 174.700 -0.407 0.000 1.041 95 T CA 1.303 63.127 62.100 -0.460 0.000 1.142 95 T CB -0.043 68.650 68.868 -0.291 0.000 0.874 95 T HN 0.304 nan 8.240 nan 0.000 0.452 96 K N -0.112 120.016 120.400 -0.453 0.000 2.078 96 K HA -0.003 4.318 4.320 0.003 0.000 0.203 96 K C 2.379 178.643 176.600 -0.560 0.000 1.043 96 K CA 0.758 56.741 56.287 -0.506 0.000 0.960 96 K CB -0.065 32.077 32.500 -0.598 0.000 0.761 96 K HN 0.425 nan 8.250 nan 0.000 0.448 97 H N 0.683 119.591 119.070 -0.270 0.000 2.482 97 H HA 0.111 4.669 4.556 0.003 0.000 0.286 97 H C 0.079 175.298 175.328 -0.182 0.000 1.017 97 H CA 0.599 56.493 56.048 -0.257 0.000 1.322 97 H CB 0.232 29.767 29.762 -0.378 0.000 1.426 97 H HN 0.120 nan 8.280 nan 0.000 0.546 98 K N 0.658 120.945 120.400 -0.189 0.000 3.353 98 K HA -0.105 4.217 4.320 0.003 0.000 0.272 98 K C -1.012 175.703 176.600 0.192 0.000 1.071 98 K CA 0.025 56.230 56.287 -0.136 0.000 0.789 98 K CB -1.120 31.356 32.500 -0.040 0.000 1.325 98 K HN 0.142 nan 8.250 nan 0.000 0.464 99 I N 1.833 122.551 120.570 0.247 0.000 2.291 99 I HA 0.196 4.367 4.170 0.003 0.000 0.290 99 I C -1.681 174.685 176.117 0.415 0.000 1.050 99 I CA -2.705 58.782 61.300 0.312 0.000 1.245 99 I CB 0.050 38.302 38.000 0.420 0.000 1.405 99 I HN -0.007 nan 8.210 nan 0.000 0.478 100 P HA 0.077 nan 4.420 nan 0.000 0.267 100 P C 1.179 178.452 177.300 -0.045 0.000 1.200 100 P CA -0.043 62.932 63.100 -0.208 0.000 0.772 100 P CB 1.498 32.879 31.700 -0.532 0.000 0.855 101 I N 0.832 121.403 120.570 0.001 0.000 3.083 101 I HA -0.219 3.953 4.170 0.003 0.000 0.273 101 I C 1.952 177.960 176.117 -0.183 0.000 1.297 101 I CA 1.199 62.422 61.300 -0.129 0.000 1.452 101 I CB -0.052 37.800 38.000 -0.248 0.000 1.078 101 I HN 0.212 nan 8.210 nan 0.000 0.484 102 K N 0.615 120.861 120.400 -0.257 0.000 2.097 102 K HA -0.187 4.135 4.320 0.003 0.000 0.205 102 K C 1.690 177.934 176.600 -0.594 0.000 1.050 102 K CA 1.884 57.910 56.287 -0.435 0.000 0.938 102 K CB -0.465 31.744 32.500 -0.485 0.000 0.718 102 K HN 0.300 nan 8.250 nan 0.000 0.442 103 Y N 0.511 120.527 120.300 -0.474 0.000 2.352 103 Y HA -0.037 4.514 4.550 0.001 0.000 0.292 103 Y C 1.904 177.780 175.900 -0.039 0.000 1.136 103 Y CA 0.565 58.542 58.100 -0.205 0.000 1.227 103 Y CB -0.628 37.886 38.460 0.091 0.000 0.991 103 Y HN -0.031 nan 8.280 nan 0.000 0.545 104 L N -0.248 121.028 121.223 0.088 0.000 2.217 104 L HA -0.127 4.215 4.340 0.003 0.000 0.211 104 L C 2.466 179.376 176.870 0.068 0.000 1.107 104 L CA 1.243 56.132 54.840 0.082 0.000 0.783 104 L CB -0.381 41.655 42.059 -0.039 0.000 0.919 104 L HN 0.170 nan 8.230 nan 0.000 0.442 105 E N 0.113 120.290 120.200 -0.037 0.000 2.028 105 E HA -0.203 4.148 4.350 0.003 0.000 0.191 105 E C 2.237 178.936 176.600 0.165 0.000 0.988 105 E CA 1.183 57.589 56.400 0.009 0.000 0.799 105 E CB -0.022 29.638 29.700 -0.067 0.000 0.755 105 E HN 0.269 nan 8.360 nan 0.000 0.447 106 F N 1.361 121.322 119.950 0.019 0.000 2.063 106 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 106 F C 2.547 178.378 175.800 0.052 0.000 1.109 106 F CA 1.024 59.004 58.000 -0.035 0.000 1.212 106 F CB -1.119 37.728 39.000 -0.254 0.000 0.973 106 F HN 0.138 nan 8.300 nan 0.000 0.480 107 I N -0.683 120.051 120.570 0.272 0.000 2.454 107 I HA -0.278 3.893 4.170 0.003 0.000 0.254 107 I C 2.245 178.466 176.117 0.173 0.000 1.156 107 I CA 0.995 62.409 61.300 0.191 0.000 1.433 107 I CB -0.235 37.877 38.000 0.187 0.000 1.082 107 I HN 0.024 nan 8.210 nan 0.000 0.432 108 S N 0.528 116.338 115.700 0.184 0.000 2.382 108 S HA -0.191 4.280 4.470 0.003 0.000 0.228 108 S C 1.527 176.229 174.600 0.170 0.000 1.027 108 S CA 1.514 59.814 58.200 0.167 0.000 0.991 108 S CB -0.318 62.978 63.200 0.159 0.000 0.823 108 S HN 0.513 nan 8.310 nan 0.000 0.469 109 D N 1.675 122.188 120.400 0.188 0.000 2.103 109 D HA 0.089 4.731 4.640 0.003 0.000 0.199 109 D C 2.210 178.629 176.300 0.197 0.000 0.978 109 D CA 1.154 55.272 54.000 0.197 0.000 0.829 109 D CB -0.571 40.355 40.800 0.210 0.000 0.981 109 D HN 0.354 nan 8.370 nan 0.000 0.464 110 A N 0.896 123.815 122.820 0.165 0.000 1.940 110 A HA -0.166 4.156 4.320 0.003 0.000 0.219 110 A C 2.365 180.036 177.584 0.144 0.000 1.176 110 A CA 0.987 53.098 52.037 0.124 0.000 0.631 110 A CB -0.749 18.289 19.000 0.063 0.000 0.814 110 A HN 0.199 nan 8.150 nan 0.000 0.446 111 I N -0.061 120.590 120.570 0.136 0.000 2.142 111 I HA -0.238 3.934 4.170 0.003 0.000 0.240 111 I C 2.251 178.442 176.117 0.123 0.000 1.078 111 I CA 1.018 62.388 61.300 0.116 0.000 1.343 111 I CB -0.339 37.732 38.000 0.119 0.000 1.046 111 I HN 0.258 nan 8.210 nan 0.000 0.405 112 I N 0.359 121.041 120.570 0.186 0.000 2.163 112 I HA -0.347 3.824 4.170 0.003 0.000 0.243 112 I C 2.591 178.881 176.117 0.289 0.000 1.085 112 I CA 1.959 63.422 61.300 0.273 0.000 1.347 112 I CB -1.665 36.518 38.000 0.305 0.000 1.044 112 I HN 0.360 nan 8.210 nan 0.000 0.408 113 H N 1.039 120.222 119.070 0.187 0.000 2.265 113 H HA -0.153 4.404 4.556 0.001 0.000 0.295 113 H C 2.278 177.686 175.328 0.133 0.000 1.084 113 H CA 2.564 58.715 56.048 0.170 0.000 1.261 113 H CB -0.115 29.707 29.762 0.099 0.000 1.360 113 H HN 0.015 nan 8.280 nan 0.000 0.487 114 V N 0.647 120.679 119.914 0.197 0.000 2.332 114 V HA -0.288 3.834 4.120 0.003 0.000 0.248 114 V C 2.720 178.827 176.094 0.021 0.000 1.055 114 V CA 1.999 64.350 62.300 0.085 0.000 1.038 114 V CB -0.683 31.178 31.823 0.062 0.000 0.651 114 V HN 0.422 nan 8.190 nan 0.000 0.450 115 L N -1.110 120.097 121.223 -0.027 0.000 2.083 115 L HA -0.195 4.147 4.340 0.003 0.000 0.209 115 L C 2.656 179.502 176.870 -0.041 0.000 1.083 115 L CA 1.487 56.231 54.840 -0.160 0.000 0.752 115 L CB -0.806 40.769 42.059 -0.806 0.000 0.899 115 L HN 0.431 nan 8.230 nan 0.000 0.433 116 H N -1.347 117.811 119.070 0.147 0.000 2.357 116 H HA -0.129 4.429 4.556 0.002 0.000 0.301 116 H C 2.598 177.943 175.328 0.029 0.000 1.082 116 H CA 1.681 57.834 56.048 0.174 0.000 1.342 116 H CB -0.054 29.767 29.762 0.099 0.000 1.389 116 H HN 0.243 nan 8.280 nan 0.000 0.511 117 S N 0.432 116.157 115.700 0.041 0.000 2.359 117 S HA -0.132 4.340 4.470 0.003 0.000 0.224 117 S C 1.923 176.474 174.600 -0.081 0.000 1.035 117 S CA 1.420 59.595 58.200 -0.042 0.000 1.018 117 S CB 0.092 63.253 63.200 -0.064 0.000 0.876 117 S HN 0.393 nan 8.310 nan 0.000 0.448 118 K N -0.625 119.690 120.400 -0.140 0.000 2.314 118 K HA 0.090 4.412 4.320 0.003 0.000 0.198 118 K C 0.335 176.582 176.600 -0.589 0.000 1.045 118 K CA 0.612 56.670 56.287 -0.383 0.000 0.988 118 K CB 0.050 32.227 32.500 -0.537 0.000 0.783 118 K HN 0.530 nan 8.250 nan 0.000 0.484 119 H N 0.849 119.908 119.070 -0.018 0.000 2.591 119 H HA 0.185 4.743 4.556 0.002 0.000 0.241 119 H C -2.560 172.814 175.328 0.077 0.000 1.292 119 H CA -1.992 54.065 56.048 0.015 0.000 1.022 119 H CB 0.085 29.838 29.762 -0.014 0.000 1.875 119 H HN 0.041 nan 8.280 nan 0.000 0.570 120 P HA -0.041 nan 4.420 nan 0.000 0.260 120 P C 1.247 178.625 177.300 0.130 0.000 1.185 120 P CA 1.481 64.658 63.100 0.129 0.000 0.763 120 P CB 0.744 32.475 31.700 0.052 0.000 0.776 121 G N 3.512 112.411 108.800 0.165 0.000 2.225 121 G HA2 -0.219 3.742 3.960 0.003 0.000 0.254 121 G HA3 -0.219 3.742 3.960 0.003 0.000 0.254 121 G C 0.285 175.268 174.900 0.139 0.000 0.988 121 G CA 0.410 45.581 45.100 0.118 0.000 0.625 121 G HN 0.658 nan 8.290 nan 0.000 0.527 122 D N -1.111 119.404 120.400 0.190 0.000 2.720 122 D HA 0.345 4.987 4.640 0.003 0.000 0.285 122 D C -0.177 176.256 176.300 0.222 0.000 1.359 122 D CA -0.638 53.459 54.000 0.162 0.000 0.818 122 D CB -0.220 40.655 40.800 0.125 0.000 1.108 122 D HN 0.226 nan 8.370 nan 0.000 0.474 123 F N 2.087 122.066 119.950 0.047 0.000 2.449 123 F HA 0.571 5.102 4.527 0.006 0.000 0.329 123 F C 0.488 176.324 175.800 0.059 0.000 1.245 123 F CA -1.266 56.713 58.000 -0.036 0.000 1.193 123 F CB 0.601 39.462 39.000 -0.232 0.000 1.425 123 F HN -0.017 nan 8.300 nan 0.000 0.544 124 G N 1.630 110.469 108.800 0.064 0.000 2.690 124 G HA2 0.290 4.251 3.960 0.003 0.000 0.239 124 G HA3 0.290 4.251 3.960 0.003 0.000 0.239 124 G C 0.978 175.768 174.900 -0.183 0.000 1.233 124 G CA 0.013 45.090 45.100 -0.038 0.000 0.847 124 G HN 0.814 nan 8.290 nan 0.000 0.588 125 A N 0.639 123.390 122.820 -0.115 0.000 1.917 125 A HA -0.164 4.158 4.320 0.003 0.000 0.219 125 A C 2.124 179.630 177.584 -0.130 0.000 1.182 125 A CA 2.437 54.397 52.037 -0.129 0.000 0.633 125 A CB -0.539 18.415 19.000 -0.077 0.000 0.819 125 A HN 0.755 nan 8.150 nan 0.000 0.448 126 D N 0.434 120.781 120.400 -0.087 0.000 2.097 126 D HA -0.037 4.605 4.640 0.003 0.000 0.197 126 D C 1.928 178.188 176.300 -0.066 0.000 0.984 126 D CA 1.652 55.615 54.000 -0.063 0.000 0.826 126 D CB -1.028 39.753 40.800 -0.033 0.000 0.973 126 D HN 0.403 nan 8.370 nan 0.000 0.460 127 A N 0.846 123.631 122.820 -0.057 0.000 1.851 127 A HA -0.313 4.009 4.320 0.003 0.000 0.216 127 A C 2.354 179.923 177.584 -0.024 0.000 1.195 127 A CA 2.710 54.767 52.037 0.034 0.000 0.622 127 A CB -1.252 17.846 19.000 0.164 0.000 0.831 127 A HN 0.428 nan 8.150 nan 0.000 0.444 128 Q N -0.528 118.988 119.800 -0.474 0.000 2.152 128 Q HA -0.121 4.221 4.340 0.003 0.000 0.206 128 Q C 1.930 177.860 176.000 -0.118 0.000 0.985 128 Q CA 2.240 57.740 55.803 -0.505 0.000 0.863 128 Q CB -0.682 27.667 28.738 -0.649 0.000 0.904 128 Q HN 0.537 nan 8.270 nan 0.000 0.422 129 G N 0.104 108.837 108.800 -0.111 0.000 2.404 129 G HA2 -0.189 3.773 3.960 0.003 0.000 0.215 129 G HA3 -0.189 3.773 3.960 0.003 0.000 0.215 129 G C 1.489 176.352 174.900 -0.061 0.000 1.174 129 G CA 0.779 45.838 45.100 -0.068 0.000 0.780 129 G HN 0.525 nan 8.290 nan 0.000 0.537 130 A N 0.275 123.059 122.820 -0.060 0.000 1.877 130 A HA 0.008 4.330 4.320 0.003 0.000 0.216 130 A C 2.331 179.862 177.584 -0.089 0.000 1.186 130 A CA 2.253 54.227 52.037 -0.104 0.000 0.620 130 A CB -0.388 18.561 19.000 -0.085 0.000 0.822 130 A HN 0.368 nan 8.150 nan 0.000 0.443 131 M N -0.045 119.570 119.600 0.025 0.000 2.117 131 M HA -0.098 4.384 4.480 0.003 0.000 0.262 131 M C 2.031 178.363 176.300 0.053 0.000 1.065 131 M CA 2.416 57.764 55.300 0.081 0.000 1.114 131 M CB -0.978 31.772 32.600 0.250 0.000 1.361 131 M HN 0.378 nan 8.290 nan 0.000 0.408 132 T N 0.302 114.888 114.554 0.054 0.000 2.708 132 T HA -0.152 4.200 4.350 0.003 0.000 0.266 132 T C 1.801 176.506 174.700 0.009 0.000 1.037 132 T CA 1.753 63.882 62.100 0.048 0.000 1.146 132 T CB -0.180 68.712 68.868 0.040 0.000 0.865 132 T HN 0.419 nan 8.240 nan 0.000 0.435 133 K N 1.012 121.385 120.400 -0.045 0.000 2.148 133 K HA 0.087 4.409 4.320 0.003 0.000 0.204 133 K C 2.601 179.154 176.600 -0.079 0.000 1.050 133 K CA 1.011 57.254 56.287 -0.073 0.000 0.942 133 K CB -0.220 32.199 32.500 -0.134 0.000 0.724 133 K HN 0.269 nan 8.250 nan 0.000 0.446 134 A N 1.260 124.006 122.820 -0.122 0.000 1.902 134 A HA -0.116 4.205 4.320 0.003 0.000 0.217 134 A C 2.051 179.671 177.584 0.061 0.000 1.181 134 A CA 1.212 53.192 52.037 -0.095 0.000 0.623 134 A CB -0.561 18.368 19.000 -0.118 0.000 0.818 134 A HN 0.161 nan 8.150 nan 0.000 0.443 135 L N -0.990 120.270 121.223 0.061 0.000 2.217 135 L HA -0.136 4.205 4.340 0.003 0.000 0.211 135 L C 2.473 179.443 176.870 0.168 0.000 1.107 135 L CA 1.184 56.104 54.840 0.134 0.000 0.783 135 L CB -0.428 41.696 42.059 0.109 0.000 0.919 135 L HN 0.480 nan 8.230 nan 0.000 0.442 136 E N -0.027 120.229 120.200 0.093 0.000 2.112 136 E HA -0.211 4.141 4.350 0.003 0.000 0.190 136 E C 2.057 178.695 176.600 0.064 0.000 0.979 136 E CA 0.698 57.134 56.400 0.060 0.000 0.814 136 E CB 0.015 29.732 29.700 0.028 0.000 0.762 136 E HN 0.237 nan 8.360 nan 0.000 0.460 137 L N 0.648 121.929 121.223 0.097 0.000 2.017 137 L HA -0.162 4.179 4.340 0.003 0.000 0.208 137 L C 2.069 179.042 176.870 0.172 0.000 1.073 137 L CA 1.557 56.480 54.840 0.138 0.000 0.745 137 L CB -0.588 41.587 42.059 0.193 0.000 0.894 137 L HN 0.090 nan 8.230 nan 0.000 0.432 138 F N 0.780 120.743 119.950 0.021 0.000 2.025 138 F HA -0.297 4.230 4.527 0.001 0.000 0.297 138 F C 2.809 178.546 175.800 -0.104 0.000 1.132 138 F CA 2.415 60.361 58.000 -0.089 0.000 1.191 138 F CB -0.621 38.318 39.000 -0.103 0.000 0.963 138 F HN 0.098 nan 8.300 nan 0.000 0.481 139 R N 0.075 120.446 120.500 -0.214 0.000 2.105 139 R HA -0.232 4.110 4.340 0.003 0.000 0.239 139 R C 2.154 178.299 176.300 -0.257 0.000 1.135 139 R CA 1.814 57.725 56.100 -0.315 0.000 0.967 139 R CB -0.588 29.646 30.300 -0.109 0.000 0.861 139 R HN 0.423 nan 8.270 nan 0.000 0.442 140 N N 0.243 118.864 118.700 -0.132 0.000 2.216 140 N HA -0.129 4.613 4.740 0.003 0.000 0.183 140 N C 1.019 176.468 175.510 -0.102 0.000 1.017 140 N CA 1.601 54.594 53.050 -0.095 0.000 0.861 140 N CB -0.045 38.424 38.487 -0.030 0.000 0.986 140 N HN 0.168 nan 8.380 nan 0.000 0.428 141 D N -0.224 120.123 120.400 -0.089 0.000 2.178 141 D HA -0.011 4.630 4.640 0.003 0.000 0.202 141 D C 1.796 178.008 176.300 -0.147 0.000 0.974 141 D CA 0.572 54.545 54.000 -0.045 0.000 0.841 141 D CB -0.021 40.846 40.800 0.112 0.000 0.953 141 D HN 0.392 nan 8.370 nan 0.000 0.478 142 I N 0.581 120.958 120.570 -0.321 0.000 2.353 142 I HA -0.161 4.010 4.170 0.003 0.000 0.248 142 I C 2.275 178.164 176.117 -0.380 0.000 1.119 142 I CA 0.662 61.713 61.300 -0.416 0.000 1.417 142 I CB -0.055 37.524 38.000 -0.702 0.000 1.078 142 I HN -0.080 nan 8.210 nan 0.000 0.421 143 A N 0.654 123.282 122.820 -0.320 0.000 2.015 143 A HA -0.037 4.285 4.320 0.003 0.000 0.219 143 A C 2.503 180.064 177.584 -0.037 0.000 1.163 143 A CA 1.452 53.363 52.037 -0.211 0.000 0.646 143 A CB -0.540 18.361 19.000 -0.166 0.000 0.806 143 A HN 0.406 nan 8.150 nan 0.000 0.448 144 A N 0.013 122.810 122.820 -0.038 0.000 1.898 144 A HA -0.126 4.195 4.320 0.003 0.000 0.216 144 A C 2.080 179.697 177.584 0.054 0.000 1.181 144 A CA 1.959 54.002 52.037 0.009 0.000 0.620 144 A CB -0.351 18.651 19.000 0.002 0.000 0.819 144 A HN 0.445 nan 8.150 nan 0.000 0.442 145 K N -1.512 118.927 120.400 0.065 0.000 2.097 145 K HA -0.057 4.265 4.320 0.003 0.000 0.205 145 K C 1.740 178.478 176.600 0.230 0.000 1.050 145 K CA 1.173 57.532 56.287 0.120 0.000 0.938 145 K CB -0.327 32.237 32.500 0.106 0.000 0.718 145 K HN 0.517 nan 8.250 nan 0.000 0.442 146 Y N 1.336 121.654 120.300 0.030 0.000 2.274 146 Y HA -0.162 4.391 4.550 0.004 0.000 0.290 146 Y C 2.116 178.057 175.900 0.069 0.000 1.145 146 Y CA 0.934 59.089 58.100 0.092 0.000 1.203 146 Y CB -0.268 38.250 38.460 0.097 0.000 0.984 146 Y HN 0.016 nan 8.280 nan 0.000 0.533 147 K N 0.500 121.008 120.400 0.181 0.000 2.057 147 K HA -0.188 4.133 4.320 0.003 0.000 0.206 147 K C 1.858 178.498 176.600 0.067 0.000 1.050 147 K CA 1.546 57.888 56.287 0.092 0.000 0.935 147 K CB -0.074 32.459 32.500 0.055 0.000 0.715 147 K HN 0.345 nan 8.250 nan 0.000 0.439 148 E N 0.577 120.818 120.200 0.068 0.000 2.070 148 E HA -0.201 4.151 4.350 0.003 0.000 0.197 148 E C 1.915 178.536 176.600 0.035 0.000 1.004 148 E CA 1.415 57.842 56.400 0.044 0.000 0.805 148 E CB -0.086 29.638 29.700 0.041 0.000 0.744 148 E HN 0.324 nan 8.360 nan 0.000 0.451 149 L N -0.459 120.791 121.223 0.044 0.000 2.465 149 L HA 0.051 4.393 4.340 0.003 0.000 0.224 149 L C 1.462 178.353 176.870 0.034 0.000 1.145 149 L CA 0.412 55.264 54.840 0.020 0.000 0.834 149 L CB -0.352 41.699 42.059 -0.012 0.000 0.944 149 L HN 0.301 nan 8.230 nan 0.000 0.451 150 G N 0.353 109.183 108.800 0.051 0.000 2.198 150 G HA2 -0.355 3.607 3.960 0.003 0.000 0.260 150 G HA3 -0.355 3.607 3.960 0.003 0.000 0.260 150 G C 0.257 175.201 174.900 0.073 0.000 1.025 150 G CA -0.021 45.105 45.100 0.043 0.000 0.769 150 G HN 0.307 nan 8.290 nan 0.000 0.507 151 F N 2.313 122.198 119.950 -0.108 0.000 2.626 151 F HA 0.286 4.815 4.527 0.004 0.000 0.374 151 F C 2.049 177.786 175.800 -0.105 0.000 1.184 151 F CA -0.267 57.623 58.000 -0.182 0.000 1.339 151 F CB -0.413 38.338 39.000 -0.416 0.000 1.730 151 F HN 0.574 nan 8.300 nan 0.000 0.650 152 Q N 1.409 121.117 119.800 -0.154 0.000 2.082 152 Q HA -0.132 4.209 4.340 0.003 0.000 0.211 152 Q C 1.402 177.222 176.000 -0.299 0.000 1.002 152 Q CA 1.679 57.384 55.803 -0.164 0.000 0.868 152 Q CB -1.062 27.623 28.738 -0.088 0.000 0.931 152 Q HN 0.503 nan 8.270 nan 0.000 0.414 153 G N 0.000 108.545 108.800 -0.424 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 153 G CA 0.000 44.811 45.100 -0.481 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925