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 3f0y_1_A DATA FIRST_RESID 128 DATA SEQUENCE DDNINTLWTG VNPTEANCQM MDSSESNDCK LILTLVKTGA LVTAFVYVIG DATA SEQUENCE VSNNFNMLTT YRNINFTAEL FFDSAGNLLT SLSSLKTPLN HKSGQNMATG DATA SEQUENCE AITNAKSFMP STTAYPFNNN SREKENYIYG TCHYTASDHT AFPIDISVML DATA SEQUENCE NQRAIRADTS YCIRITWSWN TGDAPEGQTS ATTLVTSPFT FYYIREDD 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 128 D HA 0.000 nan 4.640 nan 0.000 0.175 128 D C 0.000 176.243 176.300 -0.095 0.000 2.045 128 D CA 0.000 53.957 54.000 -0.072 0.000 0.868 128 D CB 0.000 40.755 40.800 -0.075 0.000 0.688 129 D N 1.976 122.322 120.400 -0.091 0.000 2.269 129 D HA -0.041 4.599 4.640 -0.001 0.000 0.208 129 D C 1.256 177.475 176.300 -0.135 0.000 0.963 129 D CA 0.709 54.646 54.000 -0.105 0.000 0.864 129 D CB 0.348 41.092 40.800 -0.093 0.000 0.936 129 D HN 0.292 nan 8.370 nan 0.000 0.505 130 N N 0.381 118.997 118.700 -0.140 0.000 2.205 130 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 130 N C 1.921 177.290 175.510 -0.234 0.000 1.015 130 N CA 1.006 53.956 53.050 -0.166 0.000 0.862 130 N CB -0.323 38.098 38.487 -0.109 0.000 0.986 130 N HN 0.563 nan 8.380 nan 0.000 0.429 131 I N -2.301 118.066 120.570 -0.339 0.000 3.291 131 I HA 0.079 4.249 4.170 -0.001 0.000 0.279 131 I C 0.930 176.944 176.117 -0.171 0.000 1.294 131 I CA 0.734 61.625 61.300 -0.682 0.000 1.428 131 I CB -0.134 37.503 38.000 -0.606 0.000 1.070 131 I HN -0.171 nan 8.210 nan 0.000 0.478 132 N N 1.178 119.839 118.700 -0.065 0.000 2.467 132 N HA 0.040 4.780 4.740 -0.001 0.000 0.184 132 N C 0.052 175.691 175.510 0.214 0.000 1.106 132 N CA 0.511 53.582 53.050 0.036 0.000 0.892 132 N CB 0.163 38.607 38.487 -0.071 0.000 0.969 132 N HN 0.376 nan 8.380 nan 0.000 0.454 133 T N 1.120 115.752 114.554 0.129 0.000 2.823 133 T HA 0.440 4.790 4.350 -0.001 0.000 0.279 133 T C -0.739 173.919 174.700 -0.069 0.000 0.998 133 T CA -0.475 61.620 62.100 -0.008 0.000 0.994 133 T CB 2.017 70.653 68.868 -0.387 0.000 0.960 133 T HN -0.128 nan 8.240 nan 0.000 0.448 134 L N 6.114 127.127 121.223 -0.351 0.000 2.343 134 L HA 0.799 5.139 4.340 -0.001 0.000 0.278 134 L C -1.517 175.317 176.870 -0.061 0.000 0.996 134 L CA -0.304 54.227 54.840 -0.515 0.000 0.831 134 L CB 0.688 41.930 42.059 -1.362 0.000 1.232 134 L HN 0.781 nan 8.230 nan 0.000 0.413 135 W N 2.778 123.988 121.300 -0.149 0.000 3.003 135 W HA 0.547 5.207 4.660 -0.001 0.000 0.362 135 W C 0.098 176.596 176.519 -0.036 0.000 1.213 135 W CA -0.463 56.851 57.345 -0.053 0.000 1.157 135 W CB 0.291 29.748 29.460 -0.006 0.000 1.493 135 W HN 0.480 nan 8.180 nan 0.000 0.589 136 T N -0.794 113.723 114.554 -0.062 0.000 3.081 136 T HA 0.447 4.797 4.350 -0.001 0.000 0.255 136 T C 0.963 175.341 174.700 -0.537 0.000 1.113 136 T CA 0.871 62.832 62.100 -0.231 0.000 1.082 136 T CB -0.642 68.127 68.868 -0.165 0.000 0.939 136 T HN 1.947 nan 8.240 nan 0.000 0.506 137 G N 0.626 108.656 108.800 -1.284 0.000 2.746 137 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.685 137 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.685 137 G C -0.751 173.570 174.900 -0.965 0.000 1.350 137 G CA -0.657 43.586 45.100 -1.428 0.000 0.837 137 G HN 0.636 nan 8.290 nan 0.000 0.564 138 V N 1.418 120.899 119.914 -0.721 0.000 2.461 138 V HA 0.472 4.591 4.120 -0.001 0.000 0.275 138 V C 0.997 176.988 176.094 -0.172 0.000 1.047 138 V CA 0.607 62.719 62.300 -0.313 0.000 0.955 138 V CB 1.133 32.880 31.823 -0.127 0.000 0.988 138 V HN 1.702 nan 8.190 nan 0.000 0.471 139 N N 4.317 122.954 118.700 -0.104 0.000 2.652 139 N HA -0.135 4.605 4.740 -0.001 0.000 0.281 139 N C -2.474 172.985 175.510 -0.086 0.000 1.084 139 N CA 0.023 53.036 53.050 -0.061 0.000 0.775 139 N CB -0.510 37.979 38.487 0.003 0.000 0.923 139 N HN 0.501 nan 8.380 nan 0.000 0.558 140 P HA 0.031 nan 4.420 nan 0.000 0.267 140 P C 0.961 178.218 177.300 -0.071 0.000 1.200 140 P CA -0.177 62.859 63.100 -0.106 0.000 0.772 140 P CB 0.519 32.146 31.700 -0.121 0.000 0.855 141 T N -0.062 114.458 114.554 -0.058 0.000 2.684 141 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 141 T C 0.671 175.346 174.700 -0.043 0.000 1.036 141 T CA 1.457 63.532 62.100 -0.041 0.000 1.148 141 T CB -0.189 68.659 68.868 -0.033 0.000 0.863 141 T HN 0.467 nan 8.240 nan 0.000 0.436 142 E N 0.315 120.485 120.200 -0.051 0.000 2.222 142 E HA 0.634 4.984 4.350 -0.001 0.000 0.267 142 E C -0.437 176.120 176.600 -0.071 0.000 0.963 142 E CA -0.762 55.606 56.400 -0.053 0.000 0.837 142 E CB 1.320 30.992 29.700 -0.048 0.000 1.183 142 E HN 0.274 nan 8.360 nan 0.000 0.403 143 A N 2.199 124.972 122.820 -0.078 0.000 2.546 143 A HA -0.017 4.302 4.320 -0.001 0.000 0.243 143 A C 0.754 178.277 177.584 -0.102 0.000 1.063 143 A CA 0.042 52.016 52.037 -0.104 0.000 0.757 143 A CB -0.364 18.566 19.000 -0.117 0.000 0.991 143 A HN 0.616 nan 8.150 nan 0.000 0.503 144 N N 0.688 119.319 118.700 -0.115 0.000 2.184 144 N HA 0.112 4.852 4.740 -0.001 0.000 0.206 144 N C -0.370 175.079 175.510 -0.102 0.000 1.151 144 N CA 0.165 53.155 53.050 -0.100 0.000 0.878 144 N CB 0.066 38.493 38.487 -0.099 0.000 1.014 144 N HN 0.498 nan 8.380 nan 0.000 0.512 145 C N 0.544 119.765 119.300 -0.132 0.000 2.686 145 C HA 0.474 4.933 4.460 -0.001 0.000 0.318 145 C C -1.162 173.727 174.990 -0.169 0.000 1.160 145 C CA -0.650 58.286 59.018 -0.137 0.000 1.396 145 C CB 0.976 28.623 27.740 -0.155 0.000 1.924 145 C HN 0.474 nan 8.230 nan 0.000 0.471 146 Q N 4.752 124.478 119.800 -0.123 0.000 2.509 146 Q HA 0.295 4.635 4.340 -0.001 0.000 0.236 146 Q C 0.481 176.418 176.000 -0.105 0.000 1.073 146 Q CA -0.385 55.346 55.803 -0.121 0.000 0.867 146 Q CB 1.009 29.705 28.738 -0.070 0.000 1.181 146 Q HN 0.905 nan 8.270 nan 0.000 0.526 147 M N 2.946 122.433 119.600 -0.189 0.000 2.134 147 M HA 0.109 4.589 4.480 -0.001 0.000 0.262 147 M C 0.136 176.437 176.300 0.002 0.000 1.076 147 M CA 1.571 56.807 55.300 -0.108 0.000 1.143 147 M CB 0.400 32.813 32.600 -0.312 0.000 1.346 147 M HN 0.562 nan 8.290 nan 0.000 0.421 148 M N 0.626 120.210 119.600 -0.027 0.000 2.235 148 M HA 0.062 4.542 4.480 -0.001 0.000 0.351 148 M C 0.878 177.187 176.300 0.015 0.000 1.178 148 M CA -0.219 55.101 55.300 0.034 0.000 1.143 148 M CB 0.630 33.254 32.600 0.041 0.000 1.530 148 M HN 0.110 nan 8.290 nan 0.000 0.461 149 D N 0.892 121.307 120.400 0.026 0.000 2.144 149 D HA -0.114 4.525 4.640 -0.001 0.000 0.200 149 D C 1.853 178.154 176.300 0.001 0.000 0.978 149 D CA 1.718 55.727 54.000 0.015 0.000 0.833 149 D CB 0.284 41.095 40.800 0.018 0.000 0.961 149 D HN 0.725 nan 8.370 nan 0.000 0.470 150 S N -0.622 115.076 115.700 -0.004 0.000 2.447 150 S HA -0.028 4.442 4.470 -0.001 0.000 0.233 150 S C 1.192 175.785 174.600 -0.011 0.000 1.006 150 S CA 0.039 58.233 58.200 -0.010 0.000 0.957 150 S CB -0.170 63.020 63.200 -0.017 0.000 0.773 150 S HN -0.028 nan 8.310 nan 0.000 0.507 151 S N 1.793 117.485 115.700 -0.014 0.000 2.576 151 S HA 0.216 4.685 4.470 -0.001 0.000 0.276 151 S C 0.606 175.193 174.600 -0.023 0.000 1.339 151 S CA -0.398 57.788 58.200 -0.023 0.000 1.039 151 S CB 0.956 64.131 63.200 -0.041 0.000 0.902 151 S HN 0.534 nan 8.310 nan 0.000 0.516 152 E N 0.343 120.528 120.200 -0.024 0.000 2.526 152 E HA 0.145 4.495 4.350 -0.001 0.000 0.208 152 E C 0.101 176.684 176.600 -0.028 0.000 0.997 152 E CA -0.156 56.230 56.400 -0.022 0.000 0.961 152 E CB 0.608 30.297 29.700 -0.017 0.000 1.030 152 E HN 0.632 nan 8.360 nan 0.000 0.483 153 S N -0.606 115.071 115.700 -0.037 0.000 2.752 153 S HA 0.350 4.820 4.470 -0.001 0.000 0.284 153 S C -0.736 173.826 174.600 -0.064 0.000 1.189 153 S CA -1.176 56.997 58.200 -0.044 0.000 0.835 153 S CB 0.796 63.973 63.200 -0.039 0.000 1.192 153 S HN -0.130 nan 8.310 nan 0.000 0.506 154 N N 2.314 120.970 118.700 -0.073 0.000 2.454 154 N HA 0.202 4.942 4.740 -0.001 0.000 0.260 154 N C -0.039 175.394 175.510 -0.128 0.000 1.218 154 N CA 0.384 53.370 53.050 -0.105 0.000 0.904 154 N CB 0.404 38.831 38.487 -0.099 0.000 1.065 154 N HN 0.783 nan 8.380 nan 0.000 0.462 155 D N -1.078 119.204 120.400 -0.197 0.000 2.469 155 D HA 0.111 4.751 4.640 -0.001 0.000 0.213 155 D C 0.333 176.410 176.300 -0.370 0.000 1.135 155 D CA -0.295 53.566 54.000 -0.232 0.000 0.834 155 D CB -0.394 40.275 40.800 -0.219 0.000 1.009 155 D HN 0.492 nan 8.370 nan 0.000 0.507 156 C N -1.244 117.814 119.300 -0.403 0.000 3.306 156 C HA 0.693 5.152 4.460 -0.001 0.000 0.335 156 C C -1.549 173.272 174.990 -0.282 0.000 1.382 156 C CA -1.360 57.398 59.018 -0.434 0.000 1.254 156 C CB 1.312 28.521 27.740 -0.885 0.000 1.555 156 C HN -0.026 nan 8.230 nan 0.000 0.463 157 K N 1.168 121.435 120.400 -0.222 0.000 2.263 157 K HA 0.580 4.900 4.320 -0.001 0.000 0.272 157 K C -0.966 175.509 176.600 -0.209 0.000 1.033 157 K CA -0.357 55.821 56.287 -0.182 0.000 0.884 157 K CB 1.488 33.905 32.500 -0.139 0.000 1.107 157 K HN 0.586 nan 8.250 nan 0.000 0.460 158 L N 5.282 126.394 121.223 -0.185 0.000 2.278 158 L HA 0.260 4.599 4.340 -0.001 0.000 0.287 158 L C -0.795 175.963 176.870 -0.185 0.000 1.072 158 L CA -0.270 54.479 54.840 -0.151 0.000 0.819 158 L CB 0.396 42.420 42.059 -0.058 0.000 1.176 158 L HN 0.493 nan 8.230 nan 0.000 0.435 159 I N 6.943 127.319 120.570 -0.324 0.000 2.297 159 I HA 0.287 4.456 4.170 -0.001 0.000 0.291 159 I C -0.484 175.559 176.117 -0.123 0.000 1.033 159 I CA -0.461 60.611 61.300 -0.380 0.000 1.253 159 I CB 0.862 38.286 38.000 -0.960 0.000 1.396 159 I HN 0.476 nan 8.210 nan 0.000 0.476 160 L N 6.893 128.142 121.223 0.043 0.000 2.381 160 L HA 0.624 4.964 4.340 -0.001 0.000 0.274 160 L C -0.466 176.575 176.870 0.285 0.000 0.988 160 L CA 0.202 55.157 54.840 0.190 0.000 0.824 160 L CB 2.091 44.258 42.059 0.180 0.000 1.263 160 L HN 0.515 nan 8.230 nan 0.000 0.410 161 T N 6.290 121.067 114.554 0.371 0.000 2.847 161 T HA 0.569 4.918 4.350 -0.001 0.000 0.291 161 T C -0.601 174.204 174.700 0.175 0.000 0.998 161 T CA -0.276 62.045 62.100 0.368 0.000 0.967 161 T CB 0.849 69.988 68.868 0.451 0.000 0.954 161 T HN 0.419 nan 8.240 nan 0.000 0.441 162 L N 3.519 124.799 121.223 0.095 0.000 2.280 162 L HA 0.683 5.023 4.340 -0.001 0.000 0.287 162 L C -0.535 176.394 176.870 0.097 0.000 1.023 162 L CA -1.049 53.816 54.840 0.042 0.000 0.819 162 L CB 1.398 43.512 42.059 0.091 0.000 1.212 162 L HN 0.325 nan 8.230 nan 0.000 0.420 163 V N 3.186 123.091 119.914 -0.015 0.000 2.495 163 V HA 0.288 4.408 4.120 -0.001 0.000 0.298 163 V C 0.108 176.148 176.094 -0.091 0.000 1.031 163 V CA -0.993 61.298 62.300 -0.014 0.000 0.871 163 V CB 1.905 33.660 31.823 -0.114 0.000 0.988 163 V HN 0.626 nan 8.190 nan 0.000 0.432 164 K N 3.021 123.361 120.400 -0.101 0.000 2.378 164 K HA 0.355 4.675 4.320 -0.001 0.000 0.288 164 K C 0.139 176.645 176.600 -0.156 0.000 1.057 164 K CA 0.080 56.226 56.287 -0.235 0.000 0.971 164 K CB 0.525 32.805 32.500 -0.365 0.000 0.975 164 K HN 0.895 nan 8.250 nan 0.000 0.475 165 T N 0.510 114.985 114.554 -0.133 0.000 3.141 165 T HA 0.451 4.800 4.350 -0.001 0.000 0.377 165 T C 0.701 175.375 174.700 -0.044 0.000 1.258 165 T CA -0.318 61.745 62.100 -0.061 0.000 1.263 165 T CB 0.968 69.843 68.868 0.013 0.000 1.066 165 T HN 0.796 nan 8.240 nan 0.000 0.546 166 G N 2.939 111.701 108.800 -0.063 0.000 2.591 166 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.298 166 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.298 166 G C 1.214 176.078 174.900 -0.060 0.000 1.195 166 G CA 0.291 45.359 45.100 -0.054 0.000 0.989 166 G HN 1.671 nan 8.290 nan 0.000 0.551 167 A N -0.232 122.566 122.820 -0.036 0.000 2.206 167 A HA 0.572 4.891 4.320 -0.001 0.000 0.211 167 A C 1.281 178.854 177.584 -0.019 0.000 1.158 167 A CA 1.415 53.435 52.037 -0.028 0.000 0.761 167 A CB -0.273 18.721 19.000 -0.011 0.000 0.801 167 A HN 0.734 nan 8.150 nan 0.000 0.473 168 L N -1.101 120.110 121.223 -0.021 0.000 2.313 168 L HA 0.543 4.883 4.340 -0.001 0.000 0.268 168 L C -0.634 176.131 176.870 -0.175 0.000 1.010 168 L CA -1.014 53.812 54.840 -0.024 0.000 0.814 168 L CB 1.865 44.005 42.059 0.136 0.000 1.304 168 L HN -0.135 nan 8.230 nan 0.000 0.441 169 V N 0.063 119.729 119.914 -0.414 0.000 2.435 169 V HA 0.268 4.388 4.120 -0.001 0.000 0.290 169 V C -0.043 175.572 176.094 -0.800 0.000 1.030 169 V CA -0.409 61.519 62.300 -0.619 0.000 0.881 169 V CB 1.856 33.110 31.823 -0.949 0.000 0.983 169 V HN 0.751 nan 8.190 nan 0.000 0.445 170 T N 5.235 119.362 114.554 -0.712 0.000 2.723 170 T HA 0.534 4.884 4.350 -0.001 0.000 0.297 170 T C 0.182 174.467 174.700 -0.692 0.000 0.925 170 T CA -0.096 61.395 62.100 -1.015 0.000 1.030 170 T CB 0.784 69.249 68.868 -0.672 0.000 0.905 170 T HN 0.844 nan 8.240 nan 0.000 0.502 171 A N 3.839 126.129 122.820 -0.884 0.000 2.276 171 A HA 0.747 5.067 4.320 -0.001 0.000 0.316 171 A C -0.845 176.469 177.584 -0.450 0.000 1.229 171 A CA -0.670 50.923 52.037 -0.739 0.000 0.851 171 A CB 0.322 18.468 19.000 -1.424 0.000 1.165 171 A HN 0.816 nan 8.150 nan 0.000 0.513 172 F N 3.504 123.328 119.950 -0.211 0.000 2.553 172 F HA 0.581 5.107 4.527 -0.001 0.000 0.335 172 F C -1.023 174.914 175.800 0.228 0.000 1.148 172 F CA -0.648 57.362 58.000 0.016 0.000 0.963 172 F CB 1.592 40.620 39.000 0.046 0.000 1.217 172 F HN 0.491 nan 8.300 nan 0.000 0.441 173 V N 8.209 128.159 119.914 0.061 0.000 2.760 173 V HA 0.743 4.862 4.120 -0.001 0.000 0.309 173 V C -1.884 174.487 176.094 0.462 0.000 1.077 173 V CA -0.441 62.041 62.300 0.302 0.000 0.910 173 V CB 2.004 34.127 31.823 0.499 0.000 1.008 173 V HN 0.754 nan 8.190 nan 0.000 0.424 174 Y N 4.224 124.658 120.300 0.223 0.000 2.725 174 Y HA 0.852 5.402 4.550 -0.000 0.000 0.333 174 Y C -1.032 174.922 175.900 0.090 0.000 1.242 174 Y CA -1.015 57.218 58.100 0.222 0.000 1.059 174 Y CB 1.400 39.925 38.460 0.108 0.000 1.306 174 Y HN 0.711 nan 8.280 nan 0.000 0.454 175 V N 0.123 120.067 119.914 0.050 0.000 2.680 175 V HA 0.779 4.899 4.120 -0.001 0.000 0.309 175 V C -0.928 175.206 176.094 0.066 0.000 1.052 175 V CA -1.109 61.130 62.300 -0.102 0.000 0.908 175 V CB 1.665 33.341 31.823 -0.245 0.000 1.001 175 V HN 0.799 nan 8.190 nan 0.000 0.431 176 I N 3.956 124.526 120.570 0.001 0.000 2.411 176 I HA 0.598 4.768 4.170 -0.001 0.000 0.284 176 I C 0.978 177.121 176.117 0.043 0.000 1.012 176 I CA -0.459 60.888 61.300 0.078 0.000 1.119 176 I CB 1.596 39.635 38.000 0.066 0.000 1.261 176 I HN 0.925 nan 8.210 nan 0.000 0.448 177 G N 4.146 113.051 108.800 0.174 0.000 2.483 177 G HA2 0.409 4.369 3.960 -0.001 0.000 0.248 177 G HA3 0.409 4.369 3.960 -0.001 0.000 0.248 177 G C 0.481 175.440 174.900 0.099 0.000 1.248 177 G CA -0.167 45.087 45.100 0.257 0.000 0.838 177 G HN 0.442 nan 8.290 nan 0.000 0.566 178 V N 1.237 121.172 119.914 0.035 0.000 3.029 178 V HA 0.100 4.220 4.120 -0.001 0.000 0.230 178 V C 1.648 177.754 176.094 0.020 0.000 1.254 178 V CA 1.059 63.359 62.300 0.000 0.000 1.276 178 V CB -0.115 31.673 31.823 -0.058 0.000 1.080 178 V HN 0.876 nan 8.190 nan 0.000 0.495 179 S N 1.235 116.944 115.700 0.014 0.000 2.579 179 S HA 0.033 4.503 4.470 -0.001 0.000 0.275 179 S C 1.053 175.692 174.600 0.065 0.000 1.345 179 S CA 0.398 58.614 58.200 0.027 0.000 1.031 179 S CB 0.337 63.542 63.200 0.009 0.000 0.892 179 S HN 0.467 nan 8.310 nan 0.000 0.529 180 N N 2.419 121.142 118.700 0.039 0.000 2.069 180 N HA -0.202 4.537 4.740 -0.001 0.000 0.191 180 N C 1.080 176.615 175.510 0.042 0.000 1.031 180 N CA 1.579 54.651 53.050 0.035 0.000 0.852 180 N CB -0.402 38.098 38.487 0.022 0.000 1.018 180 N HN 0.680 nan 8.380 nan 0.000 0.423 181 N N 0.392 119.120 118.700 0.045 0.000 2.166 181 N HA -0.143 4.597 4.740 -0.001 0.000 0.186 181 N C 1.441 176.973 175.510 0.036 0.000 1.019 181 N CA 0.700 53.773 53.050 0.039 0.000 0.856 181 N CB -0.694 37.809 38.487 0.026 0.000 0.993 181 N HN 0.318 nan 8.380 nan 0.000 0.426 182 F N 1.943 121.835 119.950 -0.097 0.000 2.113 182 F HA -0.021 4.506 4.527 -0.001 0.000 0.297 182 F C 1.869 177.591 175.800 -0.130 0.000 1.103 182 F CA 1.082 58.985 58.000 -0.162 0.000 1.248 182 F CB -0.273 38.602 39.000 -0.209 0.000 0.999 182 F HN -0.031 nan 8.300 nan 0.000 0.475 183 N N -0.013 118.669 118.700 -0.030 0.000 2.223 183 N HA -0.151 4.589 4.740 -0.001 0.000 0.185 183 N C 1.709 177.148 175.510 -0.119 0.000 1.016 183 N CA 1.236 54.230 53.050 -0.093 0.000 0.863 183 N CB -0.340 38.156 38.487 0.015 0.000 0.983 183 N HN 0.284 nan 8.380 nan 0.000 0.429 184 M N 0.450 120.021 119.600 -0.049 0.000 2.619 184 M HA 0.092 4.572 4.480 -0.001 0.000 0.251 184 M C 1.638 178.011 176.300 0.122 0.000 1.106 184 M CA 0.275 55.588 55.300 0.021 0.000 1.086 184 M CB -0.652 31.996 32.600 0.080 0.000 1.465 184 M HN 0.119 nan 8.290 nan 0.000 0.506 185 L N 0.151 121.369 121.223 -0.009 0.000 2.187 185 L HA -0.198 4.142 4.340 -0.001 0.000 0.213 185 L C 2.354 179.369 176.870 0.243 0.000 1.100 185 L CA 1.646 56.528 54.840 0.071 0.000 0.765 185 L CB -1.243 40.672 42.059 -0.239 0.000 0.904 185 L HN 0.416 nan 8.230 nan 0.000 0.437 186 T N -4.436 110.106 114.554 -0.021 0.000 3.025 186 T HA -0.142 4.207 4.350 -0.001 0.000 0.270 186 T C 1.640 176.240 174.700 -0.165 0.000 1.126 186 T CA 1.337 63.296 62.100 -0.236 0.000 1.105 186 T CB -0.679 67.840 68.868 -0.583 0.000 0.884 186 T HN 0.488 nan 8.240 nan 0.000 0.522 187 T N -2.107 112.408 114.554 -0.066 0.000 3.129 187 T HA 0.220 4.570 4.350 -0.001 0.000 0.251 187 T C 0.004 174.539 174.700 -0.275 0.000 1.117 187 T CA -0.503 61.470 62.100 -0.212 0.000 1.034 187 T CB -0.571 68.105 68.868 -0.320 0.000 0.968 187 T HN 0.460 nan 8.240 nan 0.000 0.526 188 Y N 0.834 121.167 120.300 0.055 0.000 2.387 188 Y HA 0.579 5.129 4.550 -0.001 0.000 0.330 188 Y C 1.606 177.646 175.900 0.234 0.000 1.133 188 Y CA -1.471 56.682 58.100 0.087 0.000 1.152 188 Y CB 1.374 39.848 38.460 0.023 0.000 1.215 188 Y HN -0.210 nan 8.280 nan 0.000 0.466 189 R N 0.767 121.454 120.500 0.311 0.000 2.161 189 R HA 0.034 4.374 4.340 -0.001 0.000 0.213 189 R C -0.600 175.880 176.300 0.299 0.000 1.055 189 R CA 0.737 57.039 56.100 0.337 0.000 0.996 189 R CB -0.047 30.374 30.300 0.202 0.000 0.901 189 R HN 0.688 nan 8.270 nan 0.000 0.456 190 N N 0.473 119.231 118.700 0.096 0.000 2.531 190 N HA 0.311 5.050 4.740 -0.001 0.000 0.268 190 N C -1.394 173.927 175.510 -0.316 0.000 1.023 190 N CA -0.237 52.749 53.050 -0.106 0.000 0.896 190 N CB 1.817 40.283 38.487 -0.034 0.000 1.233 190 N HN -0.118 nan 8.380 nan 0.000 0.512 191 I N 1.934 122.069 120.570 -0.725 0.000 2.686 191 I HA 0.414 4.583 4.170 -0.001 0.000 0.295 191 I C -0.829 174.904 176.117 -0.639 0.000 1.114 191 I CA -0.797 60.037 61.300 -0.777 0.000 1.038 191 I CB 1.905 39.129 38.000 -1.294 0.000 1.238 191 I HN 0.645 nan 8.210 nan 0.000 0.420 192 N N 4.608 123.111 118.700 -0.328 0.000 2.264 192 N HA 0.777 5.517 4.740 -0.001 0.000 0.288 192 N C -1.424 174.089 175.510 0.006 0.000 1.094 192 N CA -0.700 52.211 53.050 -0.232 0.000 0.817 192 N CB 2.384 40.772 38.487 -0.165 0.000 1.604 192 N HN 0.350 nan 8.380 nan 0.000 0.473 193 F N -2.065 117.920 119.950 0.057 0.000 2.608 193 F HA 0.741 5.268 4.527 -0.001 0.000 0.309 193 F C -1.454 174.507 175.800 0.269 0.000 1.103 193 F CA -0.795 57.292 58.000 0.145 0.000 0.954 193 F CB 1.933 41.050 39.000 0.195 0.000 1.267 193 F HN 0.337 nan 8.300 nan 0.000 0.444 194 T N 2.149 116.925 114.554 0.370 0.000 2.824 194 T HA 0.729 5.079 4.350 -0.001 0.000 0.282 194 T C -0.556 174.327 174.700 0.306 0.000 0.993 194 T CA -0.601 61.658 62.100 0.265 0.000 0.967 194 T CB 1.606 70.537 68.868 0.106 0.000 0.960 194 T HN 0.947 nan 8.240 nan 0.000 0.441 195 A N 3.378 126.410 122.820 0.354 0.000 2.316 195 A HA 0.492 4.812 4.320 -0.001 0.000 0.311 195 A C 0.142 177.759 177.584 0.055 0.000 1.339 195 A CA -0.574 51.612 52.037 0.248 0.000 0.960 195 A CB 0.062 19.303 19.000 0.402 0.000 1.152 195 A HN 0.817 nan 8.150 nan 0.000 0.547 196 E N 2.515 122.692 120.200 -0.038 0.000 2.115 196 E HA 0.424 4.773 4.350 -0.001 0.000 0.282 196 E C -1.148 175.189 176.600 -0.438 0.000 0.987 196 E CA -0.194 56.038 56.400 -0.279 0.000 0.797 196 E CB 1.312 30.890 29.700 -0.203 0.000 1.086 196 E HN 0.620 nan 8.360 nan 0.000 0.397 197 L N 4.583 125.482 121.223 -0.539 0.000 2.316 197 L HA 0.476 4.816 4.340 -0.001 0.000 0.280 197 L C -0.769 175.678 176.870 -0.706 0.000 1.006 197 L CA -0.645 53.898 54.840 -0.495 0.000 0.836 197 L CB 0.415 42.396 42.059 -0.130 0.000 1.221 197 L HN 0.435 nan 8.230 nan 0.000 0.418 198 F N 2.693 122.417 119.950 -0.377 0.000 2.469 198 F HA 0.623 5.150 4.527 -0.000 0.000 0.332 198 F C -0.220 175.305 175.800 -0.459 0.000 1.103 198 F CA -0.535 57.337 58.000 -0.212 0.000 0.979 198 F CB 1.610 40.560 39.000 -0.083 0.000 1.137 198 F HN 0.152 nan 8.300 nan 0.000 0.463 199 F N 0.757 120.899 119.950 0.320 0.000 2.563 199 F HA 0.354 4.880 4.527 -0.001 0.000 0.316 199 F C -0.097 175.860 175.800 0.262 0.000 1.076 199 F CA -1.282 56.879 58.000 0.268 0.000 0.921 199 F CB 1.322 40.494 39.000 0.287 0.000 1.209 199 F HN 0.432 nan 8.300 nan 0.000 0.462 200 D N -0.602 120.017 120.400 0.364 0.000 2.414 200 D HA 0.136 4.776 4.640 -0.001 0.000 0.251 200 D C 1.192 177.670 176.300 0.297 0.000 1.252 200 D CA -0.188 53.952 54.000 0.233 0.000 0.999 200 D CB 0.258 41.145 40.800 0.146 0.000 1.093 200 D HN 0.438 nan 8.370 nan 0.000 0.515 201 S N -1.420 114.385 115.700 0.174 0.000 2.465 201 S HA -0.126 4.343 4.470 -0.001 0.000 0.241 201 S C 1.712 176.479 174.600 0.277 0.000 1.000 201 S CA 0.608 58.926 58.200 0.196 0.000 0.964 201 S CB -0.735 62.513 63.200 0.080 0.000 0.763 201 S HN 0.662 nan 8.310 nan 0.000 0.512 202 A N 0.513 123.466 122.820 0.222 0.000 2.275 202 A HA 0.602 4.922 4.320 -0.001 0.000 0.212 202 A C 1.689 179.385 177.584 0.186 0.000 1.201 202 A CA 0.394 52.539 52.037 0.180 0.000 0.843 202 A CB -0.957 18.121 19.000 0.130 0.000 0.873 202 A HN 1.488 nan 8.150 nan 0.000 0.492 203 G N -0.404 108.552 108.800 0.259 0.000 2.143 203 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.249 203 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.249 203 G C -0.210 174.855 174.900 0.275 0.000 0.981 203 G CA 0.094 45.299 45.100 0.175 0.000 0.665 203 G HN 0.469 nan 8.290 nan 0.000 0.528 204 N N 0.104 118.986 118.700 0.303 0.000 2.479 204 N HA 0.457 5.196 4.740 -0.001 0.000 0.285 204 N C 0.236 175.938 175.510 0.320 0.000 1.075 204 N CA -0.564 52.649 53.050 0.272 0.000 0.967 204 N CB 1.723 40.302 38.487 0.152 0.000 1.137 204 N HN 0.288 nan 8.380 nan 0.000 0.472 205 L N 2.459 123.827 121.223 0.242 0.000 2.499 205 L HA 0.103 4.443 4.340 -0.001 0.000 0.273 205 L C -0.378 176.461 176.870 -0.053 0.000 1.195 205 L CA 0.347 55.139 54.840 -0.081 0.000 0.882 205 L CB 0.083 42.077 42.059 -0.108 0.000 1.133 205 L HN 0.401 nan 8.230 nan 0.000 0.483 206 L N 5.991 127.160 121.223 -0.091 0.000 2.328 206 L HA 0.191 4.531 4.340 -0.001 0.000 0.280 206 L C 1.499 178.354 176.870 -0.025 0.000 1.111 206 L CA 0.010 54.839 54.840 -0.019 0.000 0.909 206 L CB 0.423 42.493 42.059 0.018 0.000 1.277 206 L HN 0.902 nan 8.230 nan 0.000 0.433 207 T N -3.037 111.501 114.554 -0.027 0.000 2.867 207 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 207 T C 1.947 176.642 174.700 -0.008 0.000 1.057 207 T CA 1.302 63.387 62.100 -0.025 0.000 1.136 207 T CB -0.115 68.738 68.868 -0.025 0.000 0.874 207 T HN 0.617 nan 8.240 nan 0.000 0.466 208 S N 2.022 117.717 115.700 -0.008 0.000 2.383 208 S HA 0.056 4.526 4.470 -0.001 0.000 0.227 208 S C 2.029 176.629 174.600 -0.001 0.000 1.026 208 S CA 0.862 59.056 58.200 -0.010 0.000 0.981 208 S CB -0.845 62.342 63.200 -0.021 0.000 0.818 208 S HN 0.547 nan 8.310 nan 0.000 0.472 209 L N 1.018 122.246 121.223 0.010 0.000 2.375 209 L HA 0.215 4.555 4.340 -0.001 0.000 0.215 209 L C 0.821 177.837 176.870 0.242 0.000 1.108 209 L CA 0.095 54.950 54.840 0.024 0.000 0.830 209 L CB -0.250 41.723 42.059 -0.145 0.000 0.959 209 L HN 0.199 nan 8.230 nan 0.000 0.457 210 S N -1.119 114.700 115.700 0.198 0.000 2.654 210 S HA 0.211 4.681 4.470 -0.001 0.000 0.283 210 S C 1.175 175.807 174.600 0.053 0.000 1.180 210 S CA -0.623 57.666 58.200 0.148 0.000 1.021 210 S CB 1.997 65.183 63.200 -0.023 0.000 1.018 210 S HN 0.020 nan 8.310 nan 0.000 0.532 211 S N 0.745 116.457 115.700 0.020 0.000 2.368 211 S HA -0.054 4.416 4.470 -0.001 0.000 0.224 211 S C 0.693 175.277 174.600 -0.027 0.000 1.029 211 S CA 0.541 58.744 58.200 0.005 0.000 0.988 211 S CB -0.306 62.908 63.200 0.024 0.000 0.838 211 S HN 0.532 nan 8.310 nan 0.000 0.462 212 L N 2.679 123.881 121.223 -0.036 0.000 2.418 212 L HA 0.195 4.535 4.340 -0.001 0.000 0.274 212 L C 0.632 177.472 176.870 -0.049 0.000 1.135 212 L CA 0.335 55.147 54.840 -0.047 0.000 0.870 212 L CB 0.423 42.459 42.059 -0.038 0.000 1.154 212 L HN -0.181 nan 8.230 nan 0.000 0.462 213 K N 2.630 123.000 120.400 -0.050 0.000 2.358 213 K HA 0.256 4.576 4.320 -0.001 0.000 0.197 213 K C -0.122 176.454 176.600 -0.040 0.000 1.025 213 K CA 0.168 56.429 56.287 -0.043 0.000 1.104 213 K CB 0.235 32.709 32.500 -0.044 0.000 0.855 213 K HN 0.602 nan 8.250 nan 0.000 0.531 214 T N 3.562 118.090 114.554 -0.043 0.000 2.779 214 T HA 0.355 4.705 4.350 -0.001 0.000 0.280 214 T C -2.687 171.996 174.700 -0.028 0.000 0.987 214 T CA -1.717 60.360 62.100 -0.038 0.000 0.966 214 T CB 2.198 71.037 68.868 -0.049 0.000 0.933 214 T HN -0.137 nan 8.240 nan 0.000 0.442 215 P HA 0.168 nan 4.420 nan 0.000 0.268 215 P C -0.334 176.968 177.300 0.004 0.000 1.208 215 P CA -0.374 62.727 63.100 0.001 0.000 0.777 215 P CB 0.463 32.166 31.700 0.005 0.000 0.875 216 L N 2.358 123.598 121.223 0.028 0.000 2.436 216 L HA 0.355 4.695 4.340 -0.001 0.000 0.265 216 L C 0.961 177.808 176.870 -0.039 0.000 1.168 216 L CA 0.126 54.976 54.840 0.016 0.000 0.815 216 L CB 0.170 42.251 42.059 0.036 0.000 1.109 216 L HN 0.488 nan 8.230 nan 0.000 0.462 217 N N -1.329 117.360 118.700 -0.019 0.000 3.204 217 N HA 0.319 5.058 4.740 -0.001 0.000 0.285 217 N C -0.979 174.506 175.510 -0.042 0.000 1.536 217 N CA -0.654 52.331 53.050 -0.108 0.000 0.832 217 N CB 1.390 39.865 38.487 -0.019 0.000 1.645 217 N HN 0.432 nan 8.380 nan 0.000 0.586 218 H N 0.893 119.993 119.070 0.050 0.000 2.581 218 H HA 0.107 4.663 4.556 -0.001 0.000 0.369 218 H C 0.043 175.387 175.328 0.027 0.000 1.351 218 H CA 0.221 56.256 56.048 -0.022 0.000 1.434 218 H CB 0.581 30.331 29.762 -0.022 0.000 1.558 218 H HN 0.364 nan 8.280 nan 0.000 0.608 219 K N 0.746 121.103 120.400 -0.072 0.000 2.412 219 K HA 0.088 4.408 4.320 -0.001 0.000 0.281 219 K C -0.395 176.261 176.600 0.093 0.000 1.027 219 K CA 0.109 56.293 56.287 -0.170 0.000 0.989 219 K CB 0.374 32.561 32.500 -0.522 0.000 0.935 219 K HN 0.451 nan 8.250 nan 0.000 0.475 220 S N 3.534 119.382 115.700 0.247 0.000 2.383 220 S HA 0.415 4.884 4.470 -0.001 0.000 0.196 220 S C 0.113 174.828 174.600 0.192 0.000 1.364 220 S CA 0.202 58.504 58.200 0.170 0.000 1.212 220 S CB 0.061 63.354 63.200 0.155 0.000 1.171 220 S HN 1.124 nan 8.310 nan 0.000 0.456 221 G N 4.186 113.076 108.800 0.150 0.000 2.591 221 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.298 221 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.298 221 G C 0.362 175.441 174.900 0.298 0.000 1.195 221 G CA 0.496 45.691 45.100 0.159 0.000 0.989 221 G HN 0.615 nan 8.290 nan 0.000 0.551 222 Q N 1.806 121.754 119.800 0.247 0.000 2.403 222 Q HA 0.174 4.514 4.340 -0.001 0.000 0.203 222 Q C 0.679 176.739 176.000 0.100 0.000 0.932 222 Q CA 0.477 56.434 55.803 0.256 0.000 0.945 222 Q CB 0.110 28.919 28.738 0.118 0.000 1.045 222 Q HN 0.550 nan 8.270 nan 0.000 0.511 223 N N -0.091 118.723 118.700 0.189 0.000 2.619 223 N HA 0.417 5.157 4.740 -0.001 0.000 0.294 223 N C -0.124 175.521 175.510 0.225 0.000 1.279 223 N CA -0.608 52.468 53.050 0.044 0.000 0.867 223 N CB 0.854 39.366 38.487 0.042 0.000 1.329 223 N HN -0.028 nan 8.380 nan 0.000 0.557 224 M N 1.003 120.657 119.600 0.089 0.000 2.242 224 M HA 0.358 4.838 4.480 -0.001 0.000 0.344 224 M C 0.657 177.065 176.300 0.180 0.000 1.140 224 M CA -0.441 54.989 55.300 0.216 0.000 1.160 224 M CB 0.804 33.441 32.600 0.062 0.000 1.491 224 M HN 0.557 nan 8.290 nan 0.000 0.459 225 A N 1.292 124.231 122.820 0.200 0.000 2.346 225 A HA 0.354 4.674 4.320 -0.001 0.000 0.252 225 A C 0.963 178.598 177.584 0.084 0.000 1.089 225 A CA -0.095 52.023 52.037 0.135 0.000 0.797 225 A CB 0.061 19.155 19.000 0.158 0.000 1.047 225 A HN 0.952 nan 8.150 nan 0.000 0.494 226 T N -1.489 113.105 114.554 0.066 0.000 2.985 226 T HA 0.378 4.727 4.350 -0.001 0.000 0.254 226 T C 1.012 175.737 174.700 0.040 0.000 1.021 226 T CA 0.538 62.664 62.100 0.043 0.000 0.957 226 T CB -0.206 68.683 68.868 0.036 0.000 1.047 226 T HN 0.980 nan 8.240 nan 0.000 0.511 227 G N 1.449 110.282 108.800 0.055 0.000 2.494 227 G HA2 0.591 4.551 3.960 -0.001 0.000 0.270 227 G HA3 0.591 4.551 3.960 -0.001 0.000 0.270 227 G C 0.198 175.129 174.900 0.052 0.000 1.423 227 G CA -0.461 44.672 45.100 0.055 0.000 1.055 227 G HN 0.634 nan 8.290 nan 0.000 0.536 228 A N -1.243 121.614 122.820 0.061 0.000 2.366 228 A HA 0.538 4.858 4.320 -0.001 0.000 0.249 228 A C 0.010 177.645 177.584 0.085 0.000 1.084 228 A CA -0.221 51.852 52.037 0.060 0.000 0.794 228 A CB 0.093 19.131 19.000 0.063 0.000 1.034 228 A HN 0.475 nan 8.150 nan 0.000 0.491 229 I N 1.272 121.873 120.570 0.052 0.000 2.321 229 I HA 0.176 4.345 4.170 -0.001 0.000 0.291 229 I C 0.087 176.332 176.117 0.214 0.000 0.998 229 I CA -0.085 61.235 61.300 0.035 0.000 1.227 229 I CB 1.504 39.428 38.000 -0.126 0.000 1.368 229 I HN 0.551 nan 8.210 nan 0.000 0.466 230 T N 6.014 120.847 114.554 0.466 0.000 2.779 230 T HA 0.088 4.438 4.350 -0.001 0.000 0.296 230 T C 0.477 175.361 174.700 0.306 0.000 0.938 230 T CA -0.161 62.115 62.100 0.294 0.000 1.119 230 T CB -0.045 68.925 68.868 0.171 0.000 0.891 230 T HN 0.609 nan 8.240 nan 0.000 0.526 231 N N 1.277 120.086 118.700 0.182 0.000 2.714 231 N HA -0.212 4.527 4.740 -0.001 0.000 0.253 231 N C 1.068 176.720 175.510 0.236 0.000 1.024 231 N CA 0.692 53.825 53.050 0.138 0.000 0.726 231 N CB -1.137 37.380 38.487 0.050 0.000 0.908 231 N HN 0.832 nan 8.380 nan 0.000 0.542 232 A N 0.307 123.272 122.820 0.242 0.000 1.933 232 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 232 A C 2.110 179.810 177.584 0.193 0.000 1.175 232 A CA 1.850 54.050 52.037 0.271 0.000 0.628 232 A CB -0.188 18.886 19.000 0.124 0.000 0.814 232 A HN 0.458 nan 8.150 nan 0.000 0.444 233 K N 0.478 120.927 120.400 0.082 0.000 2.147 233 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 233 K C 1.822 178.357 176.600 -0.109 0.000 1.049 233 K CA 1.536 57.800 56.287 -0.038 0.000 0.936 233 K CB -0.141 32.376 32.500 0.028 0.000 0.722 233 K HN 0.628 nan 8.250 nan 0.000 0.446 234 S N -0.642 115.017 115.700 -0.068 0.000 2.603 234 S HA 0.004 4.474 4.470 -0.001 0.000 0.220 234 S C 1.185 175.623 174.600 -0.271 0.000 0.967 234 S CA 0.039 58.141 58.200 -0.164 0.000 0.920 234 S CB -0.266 62.816 63.200 -0.196 0.000 0.773 234 S HN 0.194 nan 8.310 nan 0.000 0.529 235 F N 1.208 121.088 119.950 -0.116 0.000 2.743 235 F HA 0.379 4.906 4.527 -0.001 0.000 0.297 235 F C 1.283 177.022 175.800 -0.102 0.000 1.131 235 F CA -0.134 57.800 58.000 -0.110 0.000 1.426 235 F CB -0.111 38.818 39.000 -0.117 0.000 1.116 235 F HN 0.169 nan 8.300 nan 0.000 0.583 236 M N 1.934 121.469 119.600 -0.109 0.000 2.241 236 M HA 0.202 4.681 4.480 -0.001 0.000 0.335 236 M C -2.308 173.965 176.300 -0.045 0.000 1.122 236 M CA -2.418 52.686 55.300 -0.327 0.000 1.164 236 M CB -0.232 31.754 32.600 -1.024 0.000 1.459 236 M HN -0.260 nan 8.290 nan 0.000 0.461 237 P HA 0.030 nan 4.420 nan 0.000 0.271 237 P C -0.216 177.242 177.300 0.262 0.000 1.226 237 P CA -0.096 62.969 63.100 -0.058 0.000 0.765 237 P CB 0.331 31.747 31.700 -0.473 0.000 0.835 238 S N 2.565 118.491 115.700 0.376 0.000 2.544 238 S HA 0.014 4.484 4.470 -0.001 0.000 0.290 238 S C 1.623 176.370 174.600 0.245 0.000 1.276 238 S CA 0.300 58.648 58.200 0.247 0.000 1.075 238 S CB -0.375 62.886 63.200 0.102 0.000 0.849 238 S HN 0.587 nan 8.310 nan 0.000 0.494 239 T N 2.227 116.944 114.554 0.271 0.000 3.035 239 T HA -0.048 4.301 4.350 -0.001 0.000 0.268 239 T C 1.638 176.394 174.700 0.093 0.000 1.109 239 T CA 1.311 63.542 62.100 0.218 0.000 1.119 239 T CB -0.550 68.487 68.868 0.280 0.000 0.900 239 T HN 0.626 nan 8.240 nan 0.000 0.503 240 T N 1.823 116.404 114.554 0.046 0.000 2.851 240 T HA 0.266 4.615 4.350 -0.001 0.000 0.262 240 T C 2.456 177.083 174.700 -0.121 0.000 1.043 240 T CA 0.949 63.039 62.100 -0.017 0.000 1.140 240 T CB -0.535 68.328 68.868 -0.009 0.000 0.872 240 T HN 0.570 nan 8.240 nan 0.000 0.446 241 A N 0.495 123.156 122.820 -0.265 0.000 1.930 241 A HA 0.146 4.466 4.320 -0.001 0.000 0.215 241 A C 0.338 177.460 177.584 -0.769 0.000 1.176 241 A CA 0.610 52.276 52.037 -0.618 0.000 0.632 241 A CB -0.317 18.090 19.000 -0.989 0.000 0.819 241 A HN 0.618 nan 8.150 nan 0.000 0.445 242 Y N 0.495 120.779 120.300 -0.027 0.000 2.749 242 Y HA 0.361 4.911 4.550 -0.001 0.000 0.343 242 Y C -2.612 173.185 175.900 -0.171 0.000 1.015 242 Y CA -2.954 55.076 58.100 -0.116 0.000 1.270 242 Y CB 0.884 39.247 38.460 -0.161 0.000 1.097 242 Y HN 0.152 nan 8.280 nan 0.000 0.571 243 P HA 0.141 nan 4.420 nan 0.000 0.274 243 P C -0.739 176.469 177.300 -0.153 0.000 1.256 243 P CA -0.166 62.917 63.100 -0.029 0.000 0.795 243 P CB 1.216 32.925 31.700 0.014 0.000 1.038 244 F N -0.033 119.931 119.950 0.023 0.000 2.422 244 F HA 0.278 4.805 4.527 -0.000 0.000 0.333 244 F C 1.177 176.983 175.800 0.011 0.000 1.095 244 F CA -0.027 57.981 58.000 0.013 0.000 1.038 244 F CB 0.306 39.306 39.000 0.000 0.000 1.156 244 F HN 0.304 nan 8.300 nan 0.000 0.483 245 N N 1.708 120.522 118.700 0.190 0.000 2.727 245 N HA -0.271 4.468 4.740 -0.001 0.000 0.249 245 N C -1.011 174.548 175.510 0.082 0.000 1.048 245 N CA 0.452 53.576 53.050 0.122 0.000 0.714 245 N CB -1.318 37.240 38.487 0.118 0.000 0.959 245 N HN 0.480 nan 8.380 nan 0.000 0.544 246 N N 0.769 119.507 118.700 0.064 0.000 2.626 246 N HA 0.248 4.988 4.740 -0.001 0.000 0.249 246 N C 0.569 176.106 175.510 0.045 0.000 1.021 246 N CA -0.465 52.614 53.050 0.049 0.000 0.886 246 N CB 0.483 38.995 38.487 0.041 0.000 1.149 246 N HN -0.016 nan 8.380 nan 0.000 0.517 247 N N 0.592 119.320 118.700 0.047 0.000 2.166 247 N HA -0.167 4.573 4.740 -0.001 0.000 0.186 247 N C 1.653 177.192 175.510 0.049 0.000 1.019 247 N CA 1.374 54.454 53.050 0.050 0.000 0.856 247 N CB -0.071 38.442 38.487 0.043 0.000 0.993 247 N HN 0.650 nan 8.380 nan 0.000 0.426 248 S N 0.321 116.046 115.700 0.041 0.000 2.423 248 S HA 0.000 4.470 4.470 -0.001 0.000 0.231 248 S C 1.472 176.098 174.600 0.043 0.000 1.014 248 S CA 0.596 58.819 58.200 0.038 0.000 0.965 248 S CB -0.015 63.203 63.200 0.030 0.000 0.785 248 S HN 0.274 nan 8.310 nan 0.000 0.495 249 R N 0.374 120.900 120.500 0.044 0.000 2.509 249 R HA 0.335 4.674 4.340 -0.001 0.000 0.300 249 R C 1.628 177.964 176.300 0.062 0.000 0.985 249 R CA 0.169 56.296 56.100 0.045 0.000 1.092 249 R CB 0.043 30.358 30.300 0.026 0.000 1.237 249 R HN 0.583 nan 8.270 nan 0.000 0.546 250 E N 2.199 122.446 120.200 0.079 0.000 2.160 250 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 250 E C 1.047 177.775 176.600 0.213 0.000 0.991 250 E CA 1.369 57.835 56.400 0.110 0.000 0.810 250 E CB 0.240 30.023 29.700 0.137 0.000 0.742 250 E HN 0.206 nan 8.360 nan 0.000 0.466 251 K N 0.194 120.729 120.400 0.225 0.000 2.209 251 K HA -0.137 4.183 4.320 -0.001 0.000 0.204 251 K C 1.868 178.647 176.600 0.298 0.000 1.048 251 K CA 1.350 57.822 56.287 0.309 0.000 0.940 251 K CB -0.003 32.603 32.500 0.177 0.000 0.729 251 K HN 0.237 nan 8.250 nan 0.000 0.451 252 E N 0.623 120.929 120.200 0.177 0.000 2.347 252 E HA -0.108 4.242 4.350 -0.001 0.000 0.196 252 E C 0.990 177.704 176.600 0.190 0.000 1.008 252 E CA 0.651 57.149 56.400 0.163 0.000 0.852 252 E CB -0.070 29.686 29.700 0.095 0.000 0.783 252 E HN 0.351 nan 8.360 nan 0.000 0.505 253 N N -0.494 118.225 118.700 0.032 0.000 2.515 253 N HA -0.035 4.705 4.740 -0.001 0.000 0.185 253 N C -0.628 174.615 175.510 -0.446 0.000 1.109 253 N CA 0.440 53.366 53.050 -0.207 0.000 0.903 253 N CB 0.199 38.424 38.487 -0.437 0.000 0.969 253 N HN 0.120 nan 8.380 nan 0.000 0.450 254 Y N 0.223 120.448 120.300 -0.125 0.000 2.342 254 Y HA 0.506 5.056 4.550 -0.001 0.000 0.334 254 Y C -0.011 175.632 175.900 -0.428 0.000 1.067 254 Y CA -0.789 57.102 58.100 -0.349 0.000 1.128 254 Y CB 1.261 39.524 38.460 -0.329 0.000 1.200 254 Y HN -0.195 nan 8.280 nan 0.000 0.464 255 I N 3.507 123.794 120.570 -0.471 0.000 2.545 255 I HA 0.400 4.569 4.170 -0.001 0.000 0.292 255 I C -1.270 174.515 176.117 -0.554 0.000 1.040 255 I CA -0.907 60.189 61.300 -0.340 0.000 1.068 255 I CB 1.823 39.720 38.000 -0.172 0.000 1.251 255 I HN 0.523 nan 8.210 nan 0.000 0.424 256 Y N 2.921 123.253 120.300 0.053 0.000 2.536 256 Y HA 0.872 5.421 4.550 -0.001 0.000 0.347 256 Y C 0.546 176.469 175.900 0.039 0.000 1.000 256 Y CA -0.663 57.422 58.100 -0.025 0.000 1.051 256 Y CB 2.360 40.799 38.460 -0.034 0.000 1.259 256 Y HN 0.638 nan 8.280 nan 0.000 0.468 257 G N -0.189 108.607 108.800 -0.006 0.000 2.490 257 G HA2 0.540 4.500 3.960 -0.001 0.000 0.308 257 G HA3 0.540 4.500 3.960 -0.001 0.000 0.308 257 G C -1.410 173.324 174.900 -0.277 0.000 1.286 257 G CA -0.502 44.567 45.100 -0.052 0.000 0.825 257 G HN 0.760 nan 8.290 nan 0.000 0.479 258 T N -2.935 111.505 114.554 -0.191 0.000 2.900 258 T HA 0.714 5.063 4.350 -0.001 0.000 0.303 258 T C 0.004 174.669 174.700 -0.058 0.000 1.142 258 T CA -0.035 61.958 62.100 -0.178 0.000 1.007 258 T CB 1.071 69.869 68.868 -0.116 0.000 1.156 258 T HN 2.087 nan 8.240 nan 0.000 0.490 259 C N 0.450 119.716 119.300 -0.056 0.000 3.235 259 C HA 0.965 5.425 4.460 -0.001 0.000 0.351 259 C C -1.089 173.872 174.990 -0.047 0.000 1.520 259 C CA -0.853 58.248 59.018 0.139 0.000 1.474 259 C CB 0.389 28.310 27.740 0.301 0.000 2.019 259 C HN 1.158 nan 8.230 nan 0.000 0.446 260 H N -1.309 117.867 119.070 0.177 0.000 2.768 260 H HA 0.559 5.115 4.556 -0.000 0.000 0.371 260 H C -1.595 173.856 175.328 0.205 0.000 1.151 260 H CA -0.056 56.087 56.048 0.159 0.000 1.165 260 H CB 1.478 31.295 29.762 0.091 0.000 1.722 260 H HN 0.800 nan 8.280 nan 0.000 0.543 261 Y N 1.648 122.074 120.300 0.209 0.000 2.328 261 Y HA 0.326 4.876 4.550 -0.000 0.000 0.337 261 Y C -0.425 175.540 175.900 0.108 0.000 1.008 261 Y CA -0.685 57.481 58.100 0.110 0.000 1.129 261 Y CB 1.024 39.469 38.460 -0.025 0.000 1.185 261 Y HN 0.599 nan 8.280 nan 0.000 0.476 262 T N 7.131 121.343 114.554 -0.570 0.000 2.727 262 T HA 0.571 4.920 4.350 -0.001 0.000 0.295 262 T C 0.215 174.361 174.700 -0.923 0.000 0.915 262 T CA -0.199 61.599 62.100 -0.503 0.000 1.066 262 T CB 0.085 68.796 68.868 -0.261 0.000 0.891 262 T HN 0.818 nan 8.240 nan 0.000 0.516 263 A N 2.853 125.348 122.820 -0.543 0.000 2.272 263 A HA 0.497 4.817 4.320 -0.001 0.000 0.275 263 A C 1.757 179.160 177.584 -0.302 0.000 1.096 263 A CA -0.269 51.558 52.037 -0.350 0.000 0.822 263 A CB 0.132 19.098 19.000 -0.056 0.000 1.088 263 A HN 0.874 nan 8.150 nan 0.000 0.495 264 S N -0.057 115.523 115.700 -0.201 0.000 2.419 264 S HA -0.175 4.295 4.470 -0.001 0.000 0.235 264 S C 0.829 175.177 174.600 -0.420 0.000 1.019 264 S CA 1.506 59.551 58.200 -0.259 0.000 0.982 264 S CB -0.451 62.672 63.200 -0.128 0.000 0.789 264 S HN 0.825 nan 8.310 nan 0.000 0.490 265 D N 0.411 120.640 120.400 -0.284 0.000 2.325 265 D HA -0.036 4.603 4.640 -0.001 0.000 0.225 265 D C 0.311 176.529 176.300 -0.137 0.000 1.096 265 D CA 0.040 53.916 54.000 -0.205 0.000 0.844 265 D CB -1.034 39.735 40.800 -0.051 0.000 0.925 265 D HN 0.590 nan 8.370 nan 0.000 0.513 266 H N -1.128 117.912 119.070 -0.049 0.000 3.237 266 H HA -0.162 4.394 4.556 -0.000 0.000 0.231 266 H C 0.065 175.366 175.328 -0.046 0.000 1.148 266 H CA 1.168 57.181 56.048 -0.057 0.000 1.155 266 H CB -2.749 26.988 29.762 -0.042 0.000 1.210 266 H HN 0.500 nan 8.280 nan 0.000 0.317 267 T N -1.690 112.882 114.554 0.030 0.000 2.904 267 T HA 0.711 5.060 4.350 -0.001 0.000 0.290 267 T C 0.675 175.397 174.700 0.037 0.000 1.018 267 T CA -0.252 61.873 62.100 0.041 0.000 1.075 267 T CB 2.497 71.400 68.868 0.058 0.000 0.986 267 T HN 0.531 nan 8.240 nan 0.000 0.523 268 A N 2.358 125.213 122.820 0.058 0.000 2.260 268 A HA 0.567 4.886 4.320 -0.001 0.000 0.312 268 A C -0.654 177.089 177.584 0.266 0.000 1.321 268 A CA -0.785 51.319 52.037 0.111 0.000 0.928 268 A CB -0.384 18.588 19.000 -0.047 0.000 1.158 268 A HN 0.850 nan 8.150 nan 0.000 0.542 269 F N 6.763 126.800 119.950 0.144 0.000 2.390 269 F HA 0.471 4.997 4.527 -0.001 0.000 0.361 269 F C -2.040 173.774 175.800 0.024 0.000 1.124 269 F CA -2.417 55.627 58.000 0.075 0.000 1.149 269 F CB 1.380 40.391 39.000 0.019 0.000 1.160 269 F HN 0.359 nan 8.300 nan 0.000 0.501 270 P HA 0.204 nan 4.420 nan 0.000 0.276 270 P C -0.758 176.272 177.300 -0.450 0.000 1.235 270 P CA 0.216 62.950 63.100 -0.610 0.000 0.772 270 P CB 1.344 32.769 31.700 -0.457 0.000 0.871 271 I N 2.899 123.342 120.570 -0.212 0.000 2.465 271 I HA 0.255 4.425 4.170 -0.001 0.000 0.291 271 I C 0.222 176.339 176.117 -0.001 0.000 1.014 271 I CA -0.838 60.514 61.300 0.087 0.000 1.093 271 I CB 1.763 39.960 38.000 0.329 0.000 1.267 271 I HN 0.111 nan 8.210 nan 0.000 0.431 272 D N 7.039 127.451 120.400 0.020 0.000 2.350 272 D HA 0.434 5.074 4.640 -0.001 0.000 0.249 272 D C -0.234 175.953 176.300 -0.189 0.000 1.119 272 D CA 0.328 54.275 54.000 -0.089 0.000 0.886 272 D CB 1.746 42.512 40.800 -0.057 0.000 1.195 272 D HN 0.268 nan 8.370 nan 0.000 0.437 273 I N 0.913 121.266 120.570 -0.363 0.000 2.465 273 I HA 0.165 4.335 4.170 -0.001 0.000 0.291 273 I C -0.036 175.810 176.117 -0.452 0.000 1.014 273 I CA -0.622 60.309 61.300 -0.615 0.000 1.093 273 I CB 1.971 39.308 38.000 -1.104 0.000 1.267 273 I HN 0.101 nan 8.210 nan 0.000 0.431 274 S N 5.370 120.827 115.700 -0.406 0.000 2.519 274 S HA 0.672 5.142 4.470 -0.001 0.000 0.309 274 S C -0.853 173.494 174.600 -0.423 0.000 1.100 274 S CA -0.471 57.549 58.200 -0.301 0.000 1.059 274 S CB 1.274 64.412 63.200 -0.103 0.000 1.008 274 S HN 0.310 nan 8.310 nan 0.000 0.478 275 V N 6.358 125.979 119.914 -0.488 0.000 2.459 275 V HA 0.548 4.668 4.120 -0.001 0.000 0.295 275 V C -0.100 175.731 176.094 -0.439 0.000 1.029 275 V CA -0.629 61.360 62.300 -0.518 0.000 0.874 275 V CB 1.599 32.952 31.823 -0.783 0.000 0.985 275 V HN 0.946 nan 8.190 nan 0.000 0.438 276 M N 5.847 125.213 119.600 -0.391 0.000 2.181 276 M HA 0.584 5.064 4.480 -0.001 0.000 0.323 276 M C -1.599 174.439 176.300 -0.438 0.000 1.004 276 M CA -0.528 54.483 55.300 -0.481 0.000 0.941 276 M CB 1.298 33.628 32.600 -0.450 0.000 1.579 276 M HN 0.521 nan 8.290 nan 0.000 0.427 277 L N 5.852 126.768 121.223 -0.511 0.000 2.289 277 L HA 0.450 4.790 4.340 -0.001 0.000 0.285 277 L C 0.549 177.164 176.870 -0.424 0.000 1.049 277 L CA -0.684 53.862 54.840 -0.491 0.000 0.804 277 L CB 0.950 42.532 42.059 -0.795 0.000 1.195 277 L HN 0.926 nan 8.230 nan 0.000 0.428 278 N N 2.064 120.542 118.700 -0.371 0.000 1.518 278 N HA -0.413 4.327 4.740 -0.001 0.000 0.146 278 N C 1.046 176.121 175.510 -0.725 0.000 0.621 278 N CA 1.731 54.333 53.050 -0.746 0.000 1.108 278 N CB -0.681 37.152 38.487 -1.089 0.000 1.310 278 N HN 0.851 nan 8.380 nan 0.000 0.457 279 Q N 0.537 119.832 119.800 -0.842 0.000 2.171 279 Q HA -0.303 4.037 4.340 -0.001 0.000 0.177 279 Q C -0.092 175.879 176.000 -0.047 0.000 2.915 279 Q CA 3.214 58.798 55.803 -0.363 0.000 0.195 279 Q CB -0.763 27.806 28.738 -0.281 0.000 0.201 279 Q HN 0.968 nan 8.270 nan 0.000 0.378 280 R N 0.335 120.909 120.500 0.123 0.000 2.564 280 R HA 0.824 5.164 4.340 -0.001 0.000 0.284 280 R C -1.192 175.376 176.300 0.447 0.000 1.031 280 R CA -0.193 56.098 56.100 0.319 0.000 0.904 280 R CB 1.692 32.087 30.300 0.159 0.000 1.199 280 R HN 0.404 nan 8.270 nan 0.000 0.443 281 A N 3.864 126.889 122.820 0.342 0.000 2.295 281 A HA 0.471 4.790 4.320 -0.001 0.000 0.318 281 A C 0.901 178.490 177.584 0.008 0.000 1.134 281 A CA -0.953 51.166 52.037 0.137 0.000 0.827 281 A CB 0.430 19.323 19.000 -0.178 0.000 1.136 281 A HN 0.947 nan 8.150 nan 0.000 0.493 282 I N -2.485 118.001 120.570 -0.140 0.000 4.070 282 I HA 0.471 4.641 4.170 -0.001 0.000 0.328 282 I C 0.596 176.586 176.117 -0.212 0.000 1.298 282 I CA 0.043 61.216 61.300 -0.211 0.000 1.173 282 I CB 0.154 37.921 38.000 -0.388 0.000 1.051 282 I HN 0.528 nan 8.210 nan 0.000 0.409 283 R N 0.192 120.563 120.500 -0.216 0.000 2.710 283 R HA 0.635 4.974 4.340 -0.001 0.000 0.270 283 R C 0.605 176.816 176.300 -0.148 0.000 1.021 283 R CA 0.140 56.139 56.100 -0.168 0.000 0.889 283 R CB 1.799 31.990 30.300 -0.182 0.000 1.243 283 R HN 0.002 nan 8.270 nan 0.000 0.464 284 A N 1.010 123.760 122.820 -0.118 0.000 1.978 284 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 284 A C 1.047 178.561 177.584 -0.116 0.000 1.170 284 A CA 2.094 54.063 52.037 -0.112 0.000 0.636 284 A CB -0.429 18.521 19.000 -0.083 0.000 0.810 284 A HN 0.809 nan 8.150 nan 0.000 0.448 285 D N -1.324 119.018 120.400 -0.096 0.000 2.340 285 D HA 0.015 4.655 4.640 -0.001 0.000 0.220 285 D C -0.149 176.116 176.300 -0.059 0.000 1.039 285 D CA 0.435 54.394 54.000 -0.068 0.000 0.866 285 D CB -0.834 39.943 40.800 -0.038 0.000 0.913 285 D HN 0.140 nan 8.370 nan 0.000 0.523 286 T N 0.663 115.159 114.554 -0.098 0.000 2.863 286 T HA 0.209 4.559 4.350 -0.001 0.000 0.299 286 T C 0.929 175.541 174.700 -0.146 0.000 0.973 286 T CA -0.275 61.801 62.100 -0.040 0.000 0.994 286 T CB 1.070 69.906 68.868 -0.054 0.000 0.961 286 T HN -0.038 nan 8.240 nan 0.000 0.552 287 S N 2.452 118.078 115.700 -0.123 0.000 2.486 287 S HA 0.180 4.650 4.470 -0.001 0.000 0.220 287 S C -0.108 174.158 174.600 -0.556 0.000 1.011 287 S CA 0.346 58.271 58.200 -0.459 0.000 0.921 287 S CB 0.141 63.044 63.200 -0.496 0.000 0.785 287 S HN 0.692 nan 8.310 nan 0.000 0.517 288 Y N -0.525 120.002 120.300 0.378 0.000 2.524 288 Y HA 0.544 5.094 4.550 -0.001 0.000 0.347 288 Y C -0.549 175.678 175.900 0.545 0.000 1.005 288 Y CA -1.320 57.071 58.100 0.484 0.000 1.025 288 Y CB 1.295 39.926 38.460 0.285 0.000 1.275 288 Y HN -0.076 nan 8.280 nan 0.000 0.460 289 C N 3.350 122.969 119.300 0.531 0.000 2.609 289 C HA 0.735 5.195 4.460 -0.001 0.000 0.313 289 C C -0.569 174.461 174.990 0.066 0.000 1.175 289 C CA -1.039 58.147 59.018 0.281 0.000 1.434 289 C CB 0.801 28.691 27.740 0.250 0.000 2.005 289 C HN 0.673 nan 8.230 nan 0.000 0.471 290 I N 2.542 123.121 120.570 0.016 0.000 2.468 290 I HA 0.446 4.616 4.170 -0.001 0.000 0.284 290 I C -0.294 175.734 176.117 -0.149 0.000 1.038 290 I CA -0.378 60.885 61.300 -0.063 0.000 1.083 290 I CB 1.068 39.123 38.000 0.091 0.000 1.223 290 I HN 0.572 nan 8.210 nan 0.000 0.443 291 R N 7.069 127.449 120.500 -0.200 0.000 2.288 291 R HA 0.643 4.983 4.340 -0.001 0.000 0.326 291 R C -0.975 175.194 176.300 -0.217 0.000 0.959 291 R CA -0.624 55.362 56.100 -0.190 0.000 0.834 291 R CB 1.910 32.111 30.300 -0.164 0.000 1.157 291 R HN 0.544 nan 8.270 nan 0.000 0.470 292 I N 2.440 122.893 120.570 -0.196 0.000 2.355 292 I HA 0.242 4.412 4.170 -0.001 0.000 0.288 292 I C -0.149 175.720 176.117 -0.413 0.000 0.999 292 I CA -0.462 60.599 61.300 -0.400 0.000 1.163 292 I CB 2.066 39.797 38.000 -0.447 0.000 1.316 292 I HN 0.386 nan 8.210 nan 0.000 0.454 293 T N 5.380 119.654 114.554 -0.467 0.000 2.772 293 T HA 0.332 4.681 4.350 -0.001 0.000 0.288 293 T C -0.578 173.836 174.700 -0.476 0.000 0.994 293 T CA -0.407 61.508 62.100 -0.310 0.000 0.951 293 T CB 0.616 69.372 68.868 -0.187 0.000 0.933 293 T HN 0.343 nan 8.240 nan 0.000 0.447 294 W N 3.216 124.237 121.300 -0.466 0.000 2.365 294 W HA 0.544 5.203 4.660 -0.001 0.000 0.316 294 W C 0.568 176.748 176.519 -0.566 0.000 1.164 294 W CA -0.700 56.318 57.345 -0.546 0.000 1.204 294 W CB 1.274 30.232 29.460 -0.837 0.000 1.213 294 W HN 0.691 nan 8.180 nan 0.000 0.539 295 S N 2.542 118.203 115.700 -0.064 0.000 2.570 295 S HA 0.763 5.233 4.470 -0.001 0.000 0.270 295 S C -1.568 173.142 174.600 0.182 0.000 1.149 295 S CA -0.898 57.239 58.200 -0.105 0.000 0.837 295 S CB 1.928 65.047 63.200 -0.135 0.000 1.124 295 S HN 0.532 nan 8.310 nan 0.000 0.465 296 W N 0.322 121.653 121.300 0.051 0.000 3.213 296 W HA 0.789 5.449 4.660 0.000 0.000 0.318 296 W C -1.948 174.625 176.519 0.090 0.000 1.248 296 W CA -0.706 56.693 57.345 0.089 0.000 1.187 296 W CB 0.965 30.582 29.460 0.261 0.000 1.403 296 W HN 0.575 nan 8.180 nan 0.000 0.556 297 N N 2.506 121.384 118.700 0.295 0.000 2.607 297 N HA 0.340 5.080 4.740 -0.001 0.000 0.271 297 N C -1.124 174.517 175.510 0.217 0.000 1.142 297 N CA -0.277 52.887 53.050 0.190 0.000 0.810 297 N CB 2.005 40.532 38.487 0.068 0.000 1.306 297 N HN 0.637 nan 8.380 nan 0.000 0.536 298 T N -3.136 111.603 114.554 0.309 0.000 2.888 298 T HA 0.565 4.915 4.350 -0.001 0.000 0.288 298 T C 1.139 175.953 174.700 0.191 0.000 1.063 298 T CA -0.692 61.555 62.100 0.245 0.000 1.010 298 T CB 1.813 70.892 68.868 0.352 0.000 1.214 298 T HN 0.168 nan 8.240 nan 0.000 0.533 299 G N -0.500 108.386 108.800 0.142 0.000 2.551 299 G HA2 0.216 4.176 3.960 -0.001 0.000 0.216 299 G HA3 0.216 4.176 3.960 -0.001 0.000 0.216 299 G C -0.116 174.849 174.900 0.109 0.000 1.137 299 G CA 0.133 45.296 45.100 0.105 0.000 0.798 299 G HN 0.744 nan 8.290 nan 0.000 0.536 300 D N -0.195 120.292 120.400 0.146 0.000 2.780 300 D HA 0.539 5.178 4.640 -0.001 0.000 0.242 300 D C -0.199 176.186 176.300 0.141 0.000 1.135 300 D CA -0.324 53.746 54.000 0.118 0.000 0.859 300 D CB 2.124 42.983 40.800 0.097 0.000 1.530 300 D HN 0.139 nan 8.370 nan 0.000 0.493 301 A N 2.688 125.534 122.820 0.043 0.000 2.386 301 A HA 0.392 4.712 4.320 -0.001 0.000 0.248 301 A C -1.378 176.022 177.584 -0.306 0.000 1.082 301 A CA -0.755 51.235 52.037 -0.078 0.000 0.789 301 A CB 0.147 19.109 19.000 -0.063 0.000 1.025 301 A HN 0.313 nan 8.150 nan 0.000 0.490 302 P HA -0.105 nan 4.420 nan 0.000 0.216 302 P C 0.183 177.316 177.300 -0.279 0.000 1.154 302 P CA 1.456 64.076 63.100 -0.800 0.000 0.865 302 P CB 0.212 31.167 31.700 -1.241 0.000 0.789 303 E N -1.970 118.079 120.200 -0.250 0.000 2.433 303 E HA 0.543 4.893 4.350 -0.001 0.000 0.273 303 E C 0.009 176.533 176.600 -0.126 0.000 0.950 303 E CA -0.782 55.539 56.400 -0.131 0.000 0.796 303 E CB 1.546 31.181 29.700 -0.108 0.000 1.330 303 E HN -0.097 nan 8.360 nan 0.000 0.455 304 G N -0.158 108.586 108.800 -0.093 0.000 2.488 304 G HA2 0.190 4.150 3.960 -0.001 0.000 0.318 304 G HA3 0.190 4.150 3.960 -0.001 0.000 0.318 304 G C 0.487 175.330 174.900 -0.095 0.000 1.188 304 G CA -0.178 44.865 45.100 -0.095 0.000 0.944 304 G HN 0.359 nan 8.290 nan 0.000 0.495 305 Q N -0.973 118.766 119.800 -0.101 0.000 2.152 305 Q HA -0.174 4.165 4.340 -0.001 0.000 0.206 305 Q C 2.682 178.649 176.000 -0.055 0.000 0.985 305 Q CA 2.122 57.874 55.803 -0.086 0.000 0.863 305 Q CB -0.144 28.546 28.738 -0.081 0.000 0.904 305 Q HN 0.733 nan 8.270 nan 0.000 0.422 306 T N -2.955 111.571 114.554 -0.047 0.000 3.067 306 T HA 0.021 4.371 4.350 -0.001 0.000 0.257 306 T C 1.826 176.507 174.700 -0.031 0.000 1.105 306 T CA 0.800 62.880 62.100 -0.033 0.000 1.104 306 T CB 0.100 68.951 68.868 -0.029 0.000 0.925 306 T HN 0.245 nan 8.240 nan 0.000 0.498 307 S N 0.860 116.538 115.700 -0.037 0.000 2.502 307 S HA 0.578 5.048 4.470 -0.001 0.000 0.215 307 S C 1.132 175.719 174.600 -0.023 0.000 1.009 307 S CA -0.125 58.056 58.200 -0.032 0.000 0.908 307 S CB -0.320 62.857 63.200 -0.038 0.000 0.801 307 S HN 0.718 nan 8.310 nan 0.000 0.505 308 A N 2.003 124.805 122.820 -0.031 0.000 2.498 308 A HA 0.522 4.842 4.320 -0.001 0.000 0.239 308 A C 1.174 178.758 177.584 -0.000 0.000 1.068 308 A CA 0.398 52.422 52.037 -0.021 0.000 0.766 308 A CB 0.140 19.108 19.000 -0.053 0.000 1.003 308 A HN 0.638 nan 8.150 nan 0.000 0.497 309 T N -1.154 113.416 114.554 0.027 0.000 3.413 309 T HA 0.361 4.710 4.350 -0.001 0.000 0.187 309 T C 0.364 175.090 174.700 0.043 0.000 0.961 309 T CA 0.718 62.836 62.100 0.030 0.000 1.085 309 T CB 0.106 68.993 68.868 0.032 0.000 1.345 309 T HN 0.590 nan 8.240 nan 0.000 0.326 310 T N 3.059 117.661 114.554 0.079 0.000 2.841 310 T HA 0.628 4.977 4.350 -0.001 0.000 0.285 310 T C -1.317 173.471 174.700 0.147 0.000 0.991 310 T CA -0.559 61.597 62.100 0.093 0.000 0.966 310 T CB 1.857 70.781 68.868 0.092 0.000 0.962 310 T HN 0.433 nan 8.240 nan 0.000 0.438 311 L N 5.543 126.806 121.223 0.067 0.000 2.407 311 L HA 0.465 4.804 4.340 -0.001 0.000 0.282 311 L C -0.873 176.100 176.870 0.172 0.000 1.110 311 L CA 0.076 54.924 54.840 0.013 0.000 0.863 311 L CB -0.454 41.414 42.059 -0.319 0.000 1.207 311 L HN 0.441 nan 8.230 nan 0.000 0.454 312 V N 4.288 124.382 119.914 0.300 0.000 2.448 312 V HA 0.513 4.633 4.120 -0.001 0.000 0.295 312 V C 0.318 176.598 176.094 0.309 0.000 1.025 312 V CA -0.448 62.013 62.300 0.267 0.000 0.859 312 V CB 1.953 33.898 31.823 0.203 0.000 0.988 312 V HN 0.841 nan 8.190 nan 0.000 0.431 313 T N 1.296 116.012 114.554 0.271 0.000 2.907 313 T HA 0.547 4.897 4.350 -0.001 0.000 0.284 313 T C 0.290 175.140 174.700 0.251 0.000 1.004 313 T CA -0.432 61.840 62.100 0.287 0.000 1.063 313 T CB 1.439 70.460 68.868 0.254 0.000 0.992 313 T HN 0.808 nan 8.240 nan 0.000 0.483 314 S N 2.437 118.267 115.700 0.216 0.000 2.585 314 S HA 0.394 4.864 4.470 -0.001 0.000 0.273 314 S C -2.676 171.988 174.600 0.107 0.000 1.339 314 S CA -1.204 57.053 58.200 0.096 0.000 1.028 314 S CB -0.368 62.920 63.200 0.148 0.000 0.906 314 S HN 0.621 nan 8.310 nan 0.000 0.528 315 P HA 0.201 nan 4.420 nan 0.000 0.264 315 P C -1.009 176.354 177.300 0.105 0.000 1.193 315 P CA -0.078 62.904 63.100 -0.198 0.000 0.763 315 P CB 0.026 31.363 31.700 -0.605 0.000 0.810 316 F N 3.457 123.434 119.950 0.044 0.000 2.411 316 F HA 0.418 4.944 4.527 -0.001 0.000 0.352 316 F C -0.400 175.502 175.800 0.171 0.000 1.123 316 F CA -0.340 57.752 58.000 0.154 0.000 1.044 316 F CB 0.905 40.034 39.000 0.216 0.000 1.135 316 F HN 0.077 nan 8.300 nan 0.000 0.461 317 T N 8.260 122.594 114.554 -0.367 0.000 2.758 317 T HA 0.559 4.909 4.350 -0.001 0.000 0.285 317 T C -0.813 173.540 174.700 -0.579 0.000 0.981 317 T CA -0.174 61.731 62.100 -0.326 0.000 0.965 317 T CB 0.312 69.193 68.868 0.023 0.000 0.927 317 T HN 0.456 nan 8.240 nan 0.000 0.448 318 F N 0.844 120.434 119.950 -0.600 0.000 2.640 318 F HA 0.845 5.372 4.527 -0.001 0.000 0.324 318 F C -1.577 174.110 175.800 -0.188 0.000 1.077 318 F CA -1.715 56.093 58.000 -0.321 0.000 0.965 318 F CB 1.288 40.122 39.000 -0.278 0.000 1.351 318 F HN 0.377 nan 8.300 nan 0.000 0.487 319 Y N 0.644 120.981 120.300 0.062 0.000 2.499 319 Y HA 0.601 5.151 4.550 -0.001 0.000 0.347 319 Y C -1.071 174.926 175.900 0.162 0.000 0.987 319 Y CA -0.929 57.138 58.100 -0.055 0.000 1.044 319 Y CB 2.222 40.666 38.460 -0.027 0.000 1.245 319 Y HN 0.683 nan 8.280 nan 0.000 0.461 320 Y N -0.288 120.123 120.300 0.185 0.000 2.581 320 Y HA 0.664 5.214 4.550 -0.001 0.000 0.337 320 Y C -1.422 174.633 175.900 0.259 0.000 1.108 320 Y CA -2.112 56.135 58.100 0.245 0.000 1.033 320 Y CB 0.610 39.104 38.460 0.057 0.000 1.318 320 Y HN 0.440 nan 8.280 nan 0.000 0.459 321 I N 4.887 125.816 120.570 0.598 0.000 2.533 321 I HA 0.226 4.396 4.170 -0.001 0.000 0.284 321 I C 0.467 176.819 176.117 0.391 0.000 1.109 321 I CA -0.221 61.274 61.300 0.324 0.000 1.412 321 I CB 0.486 38.570 38.000 0.140 0.000 1.396 321 I HN 0.713 nan 8.210 nan 0.000 0.543 322 R N 4.543 125.157 120.500 0.190 0.000 2.500 322 R HA 0.415 4.755 4.340 -0.001 0.000 0.275 322 R C -0.291 176.065 176.300 0.093 0.000 1.051 322 R CA -0.815 55.383 56.100 0.163 0.000 1.088 322 R CB 1.033 31.328 30.300 -0.007 0.000 1.063 322 R HN 0.441 nan 8.270 nan 0.000 0.511 323 E N 1.140 121.380 120.200 0.067 0.000 2.408 323 E HA -0.002 4.347 4.350 -0.001 0.000 0.259 323 E C -0.809 175.790 176.600 -0.002 0.000 1.110 323 E CA 0.066 56.489 56.400 0.039 0.000 0.929 323 E CB 0.675 30.356 29.700 -0.030 0.000 0.971 323 E HN 0.471 nan 8.360 nan 0.000 0.438 324 D N 2.522 122.935 120.400 0.021 0.000 2.253 324 D HA 0.142 4.782 4.640 -0.001 0.000 0.249 324 D C -0.330 175.977 176.300 0.012 0.000 1.049 324 D CA -0.333 53.669 54.000 0.003 0.000 0.929 324 D CB 0.802 41.610 40.800 0.014 0.000 1.176 324 D HN 0.446 nan 8.370 nan 0.000 0.437 325 D N 0.000 120.398 120.400 -0.003 0.000 6.856 325 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 325 D CA 0.000 54.008 54.000 0.014 0.000 0.868 325 D CB 0.000 40.801 40.800 0.002 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683