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 3exw_1_B DATA FIRST_RESID 128 DATA SEQUENCE DDNINTLWTG VNPTTANCQI MASSESNDCK LILTLVKTGA LVTAFVYVIG DATA SEQUENCE VSNDFNMLTT HKNINFTAEL FFDSTGNLLT SLSSLKTPLN HKSGQNMATG DATA SEQUENCE ALTNAKGFMP STTAYPFNVN SREKENYIYG TCYYTASDHT AFPIDISVML DATA SEQUENCE NQRALNNETS YCIRVTWSWN TGVAPEVQTS 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 0.000 176.255 176.300 -0.075 0.000 2.045 128 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 128 D CB 0.000 40.765 40.800 -0.059 0.000 0.688 129 D N 2.305 122.660 120.400 -0.075 0.000 2.363 129 D HA -0.005 4.633 4.640 -0.003 0.000 0.226 129 D C 0.918 177.154 176.300 -0.108 0.000 1.020 129 D CA 0.527 54.476 54.000 -0.086 0.000 0.892 129 D CB 0.256 41.008 40.800 -0.079 0.000 0.900 129 D HN 0.270 nan 8.370 nan 0.000 0.531 130 N N 0.381 119.013 118.700 -0.114 0.000 2.223 130 N HA -0.120 4.619 4.740 -0.003 0.000 0.185 130 N C 1.870 177.278 175.510 -0.169 0.000 1.016 130 N CA 0.977 53.949 53.050 -0.130 0.000 0.863 130 N CB -0.269 38.166 38.487 -0.086 0.000 0.983 130 N HN 0.596 nan 8.380 nan 0.000 0.429 131 I N -2.332 118.081 120.570 -0.262 0.000 3.444 131 I HA 0.091 4.259 4.170 -0.003 0.000 0.287 131 I C 0.772 176.848 176.117 -0.068 0.000 1.302 131 I CA 0.697 61.680 61.300 -0.529 0.000 1.368 131 I CB -0.134 37.562 38.000 -0.506 0.000 1.048 131 I HN -0.182 nan 8.210 nan 0.000 0.487 132 N N 1.178 119.876 118.700 -0.004 0.000 2.398 132 N HA 0.075 4.813 4.740 -0.003 0.000 0.188 132 N C -0.073 175.578 175.510 0.235 0.000 1.122 132 N CA 0.417 53.520 53.050 0.088 0.000 0.866 132 N CB 0.320 38.785 38.487 -0.038 0.000 0.970 132 N HN 0.367 nan 8.380 nan 0.000 0.462 133 T N 0.944 115.587 114.554 0.148 0.000 2.829 133 T HA 0.447 4.795 4.350 -0.003 0.000 0.280 133 T C -0.836 173.802 174.700 -0.104 0.000 0.999 133 T CA -0.483 61.605 62.100 -0.021 0.000 0.983 133 T CB 2.146 70.785 68.868 -0.381 0.000 0.968 133 T HN -0.141 nan 8.240 nan 0.000 0.446 134 L N 5.809 126.816 121.223 -0.360 0.000 2.343 134 L HA 0.835 5.173 4.340 -0.003 0.000 0.278 134 L C -1.559 175.286 176.870 -0.041 0.000 0.996 134 L CA -0.272 54.288 54.840 -0.467 0.000 0.831 134 L CB 0.808 42.197 42.059 -1.118 0.000 1.232 134 L HN 0.797 nan 8.230 nan 0.000 0.413 135 W N 2.799 124.009 121.300 -0.150 0.000 2.988 135 W HA 0.482 5.140 4.660 -0.004 0.000 0.355 135 W C 0.007 176.504 176.519 -0.036 0.000 1.233 135 W CA -0.441 56.872 57.345 -0.053 0.000 1.176 135 W CB 0.310 29.764 29.460 -0.010 0.000 1.477 135 W HN 0.497 nan 8.180 nan 0.000 0.582 136 T N -0.515 114.003 114.554 -0.060 0.000 3.100 136 T HA 0.429 4.777 4.350 -0.003 0.000 0.253 136 T C 1.040 175.402 174.700 -0.562 0.000 1.118 136 T CA 0.904 62.860 62.100 -0.240 0.000 1.058 136 T CB -0.730 68.036 68.868 -0.171 0.000 0.953 136 T HN 1.933 nan 8.240 nan 0.000 0.515 137 G N 0.798 108.777 108.800 -1.368 0.000 2.860 137 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.553 137 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.553 137 G C -0.608 173.691 174.900 -1.002 0.000 1.439 137 G CA -0.610 43.554 45.100 -1.561 0.000 0.879 137 G HN 0.694 nan 8.290 nan 0.000 0.545 138 V N 1.054 120.538 119.914 -0.717 0.000 2.509 138 V HA 0.492 4.610 4.120 -0.003 0.000 0.284 138 V C 1.009 176.994 176.094 -0.181 0.000 1.047 138 V CA 0.464 62.575 62.300 -0.315 0.000 0.952 138 V CB 1.349 33.094 31.823 -0.130 0.000 0.988 138 V HN 1.634 nan 8.190 nan 0.000 0.469 139 N N 3.751 122.389 118.700 -0.104 0.000 2.684 139 N HA -0.139 4.599 4.740 -0.003 0.000 0.284 139 N C -2.448 173.009 175.510 -0.089 0.000 1.067 139 N CA 0.024 53.035 53.050 -0.064 0.000 0.791 139 N CB -0.563 37.921 38.487 -0.006 0.000 0.934 139 N HN 0.514 nan 8.380 nan 0.000 0.566 140 P HA 0.041 nan 4.420 nan 0.000 0.267 140 P C 0.866 178.122 177.300 -0.074 0.000 1.200 140 P CA -0.154 62.881 63.100 -0.107 0.000 0.772 140 P CB 0.510 32.136 31.700 -0.123 0.000 0.855 141 T N -0.912 113.606 114.554 -0.061 0.000 2.867 141 T HA -0.025 4.323 4.350 -0.003 0.000 0.268 141 T C 0.936 175.609 174.700 -0.046 0.000 1.057 141 T CA 1.598 63.671 62.100 -0.045 0.000 1.136 141 T CB -0.418 68.428 68.868 -0.036 0.000 0.874 141 T HN 0.701 nan 8.240 nan 0.000 0.466 142 T N -0.962 113.559 114.554 -0.056 0.000 2.916 142 T HA 0.756 5.104 4.350 -0.003 0.000 0.292 142 T C -0.428 174.226 174.700 -0.077 0.000 1.064 142 T CA -0.947 61.118 62.100 -0.059 0.000 1.011 142 T CB 1.867 70.704 68.868 -0.051 0.000 1.152 142 T HN 0.117 nan 8.240 nan 0.000 0.510 143 A N 2.299 125.068 122.820 -0.085 0.000 2.546 143 A HA 0.303 4.621 4.320 -0.003 0.000 0.243 143 A C 1.155 178.676 177.584 -0.105 0.000 1.063 143 A CA -0.188 51.782 52.037 -0.112 0.000 0.757 143 A CB -0.464 18.461 19.000 -0.125 0.000 0.991 143 A HN 0.938 nan 8.150 nan 0.000 0.503 144 N N 0.747 119.376 118.700 -0.118 0.000 2.184 144 N HA 0.109 4.848 4.740 -0.003 0.000 0.206 144 N C -0.377 175.072 175.510 -0.102 0.000 1.151 144 N CA 0.130 53.119 53.050 -0.101 0.000 0.878 144 N CB 0.047 38.472 38.487 -0.103 0.000 1.014 144 N HN 0.474 nan 8.380 nan 0.000 0.512 145 C N 0.524 119.747 119.300 -0.129 0.000 2.686 145 C HA 0.496 4.954 4.460 -0.003 0.000 0.318 145 C C -1.353 173.545 174.990 -0.153 0.000 1.160 145 C CA -0.606 58.335 59.018 -0.129 0.000 1.396 145 C CB 1.074 28.726 27.740 -0.147 0.000 1.924 145 C HN 0.462 nan 8.230 nan 0.000 0.471 146 Q N 4.925 124.660 119.800 -0.109 0.000 2.394 146 Q HA 0.442 4.781 4.340 -0.003 0.000 0.259 146 Q C -0.014 175.941 176.000 -0.076 0.000 1.021 146 Q CA -0.324 55.415 55.803 -0.106 0.000 0.805 146 Q CB 1.001 29.701 28.738 -0.063 0.000 1.226 146 Q HN 0.904 nan 8.270 nan 0.000 0.476 147 I N 2.571 123.071 120.570 -0.116 0.000 3.081 147 I HA 0.053 4.221 4.170 -0.003 0.000 0.274 147 I C 0.531 176.678 176.117 0.050 0.000 1.178 147 I CA 0.473 61.764 61.300 -0.016 0.000 1.460 147 I CB 0.482 38.452 38.000 -0.051 0.000 1.137 147 I HN 0.600 nan 8.210 nan 0.000 0.443 148 M N 0.301 119.909 119.600 0.014 0.000 2.188 148 M HA 0.273 4.751 4.480 -0.003 0.000 0.357 148 M C 1.067 177.380 176.300 0.022 0.000 1.204 148 M CA -0.251 55.075 55.300 0.044 0.000 1.095 148 M CB 1.790 34.419 32.600 0.048 0.000 1.604 148 M HN 0.014 nan 8.290 nan 0.000 0.464 149 A N 1.549 124.387 122.820 0.030 0.000 2.014 149 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 149 A C 2.062 179.651 177.584 0.009 0.000 1.163 149 A CA 1.783 53.832 52.037 0.021 0.000 0.652 149 A CB -0.539 18.477 19.000 0.027 0.000 0.808 149 A HN 0.908 nan 8.150 nan 0.000 0.449 150 S N -0.229 115.474 115.700 0.006 0.000 2.453 150 S HA 0.020 4.488 4.470 -0.003 0.000 0.231 150 S C 0.904 175.502 174.600 -0.004 0.000 1.005 150 S CA 0.515 58.715 58.200 -0.000 0.000 0.949 150 S CB -0.502 62.695 63.200 -0.004 0.000 0.774 150 S HN 0.287 nan 8.310 nan 0.000 0.510 151 S N 2.657 118.354 115.700 -0.005 0.000 2.506 151 S HA 0.227 4.695 4.470 -0.003 0.000 0.291 151 S C 0.711 175.302 174.600 -0.016 0.000 1.230 151 S CA -0.079 58.112 58.200 -0.015 0.000 1.107 151 S CB 0.003 63.185 63.200 -0.030 0.000 0.942 151 S HN 0.547 nan 8.310 nan 0.000 0.502 152 E N 2.012 122.203 120.200 -0.015 0.000 3.383 152 E HA -0.303 4.045 4.350 -0.003 0.000 0.447 152 E C 0.442 177.027 176.600 -0.025 0.000 1.596 152 E CA 2.239 58.628 56.400 -0.019 0.000 1.229 152 E CB -1.056 28.631 29.700 -0.022 0.000 1.375 152 E HN 0.852 nan 8.360 nan 0.000 0.443 153 S N -1.155 114.524 115.700 -0.035 0.000 2.794 153 S HA 0.636 5.104 4.470 -0.003 0.000 0.299 153 S C -0.866 173.696 174.600 -0.062 0.000 1.179 153 S CA -0.788 57.387 58.200 -0.042 0.000 0.838 153 S CB 0.953 64.130 63.200 -0.039 0.000 1.206 153 S HN 0.338 nan 8.310 nan 0.000 0.523 154 N N 2.491 121.148 118.700 -0.072 0.000 2.357 154 N HA 0.151 4.889 4.740 -0.003 0.000 0.257 154 N C -0.119 175.312 175.510 -0.132 0.000 1.250 154 N CA 0.537 53.525 53.050 -0.104 0.000 0.862 154 N CB 0.198 38.626 38.487 -0.098 0.000 1.066 154 N HN 0.789 nan 8.380 nan 0.000 0.468 155 D N -1.233 119.047 120.400 -0.200 0.000 2.500 155 D HA 0.127 4.766 4.640 -0.003 0.000 0.217 155 D C 0.242 176.283 176.300 -0.432 0.000 1.159 155 D CA -0.355 53.498 54.000 -0.246 0.000 0.828 155 D CB -0.463 40.209 40.800 -0.212 0.000 1.039 155 D HN 0.504 nan 8.370 nan 0.000 0.512 156 C N -1.248 117.791 119.300 -0.436 0.000 3.306 156 C HA 0.695 5.153 4.460 -0.003 0.000 0.335 156 C C -1.536 173.273 174.990 -0.302 0.000 1.382 156 C CA -1.358 57.368 59.018 -0.486 0.000 1.254 156 C CB 1.295 28.486 27.740 -0.914 0.000 1.555 156 C HN -0.019 nan 8.230 nan 0.000 0.463 157 K N 1.140 121.393 120.400 -0.245 0.000 2.281 157 K HA 0.573 4.892 4.320 -0.003 0.000 0.272 157 K C -0.938 175.529 176.600 -0.222 0.000 1.048 157 K CA -0.354 55.814 56.287 -0.198 0.000 0.898 157 K CB 1.433 33.840 32.500 -0.154 0.000 1.128 157 K HN 0.575 nan 8.250 nan 0.000 0.460 158 L N 5.255 126.363 121.223 -0.190 0.000 2.315 158 L HA 0.219 4.557 4.340 -0.003 0.000 0.283 158 L C -0.762 175.993 176.870 -0.192 0.000 1.089 158 L CA -0.229 54.519 54.840 -0.153 0.000 0.833 158 L CB 0.328 42.354 42.059 -0.056 0.000 1.170 158 L HN 0.483 nan 8.230 nan 0.000 0.442 159 I N 6.846 127.214 120.570 -0.336 0.000 2.304 159 I HA 0.298 4.466 4.170 -0.003 0.000 0.291 159 I C -0.398 175.662 176.117 -0.095 0.000 1.018 159 I CA -0.504 60.585 61.300 -0.351 0.000 1.260 159 I CB 0.870 38.368 38.000 -0.835 0.000 1.390 159 I HN 0.467 nan 8.210 nan 0.000 0.475 160 L N 6.846 128.107 121.223 0.063 0.000 2.409 160 L HA 0.640 4.978 4.340 -0.003 0.000 0.272 160 L C -0.516 176.533 176.870 0.298 0.000 0.980 160 L CA 0.223 55.187 54.840 0.207 0.000 0.826 160 L CB 2.117 44.288 42.059 0.186 0.000 1.268 160 L HN 0.546 nan 8.230 nan 0.000 0.407 161 T N 6.241 121.024 114.554 0.381 0.000 2.840 161 T HA 0.586 4.934 4.350 -0.003 0.000 0.287 161 T C -0.621 174.181 174.700 0.170 0.000 0.991 161 T CA -0.300 62.012 62.100 0.353 0.000 0.964 161 T CB 0.890 69.997 68.868 0.397 0.000 0.954 161 T HN 0.434 nan 8.240 nan 0.000 0.438 162 L N 3.350 124.628 121.223 0.090 0.000 2.296 162 L HA 0.760 5.098 4.340 -0.003 0.000 0.286 162 L C -0.611 176.311 176.870 0.088 0.000 1.023 162 L CA -1.112 53.752 54.840 0.041 0.000 0.812 162 L CB 1.578 43.681 42.059 0.075 0.000 1.223 162 L HN 0.317 nan 8.230 nan 0.000 0.421 163 V N 2.978 122.906 119.914 0.023 0.000 2.531 163 V HA 0.283 4.401 4.120 -0.003 0.000 0.301 163 V C -0.016 176.059 176.094 -0.032 0.000 1.034 163 V CA -1.010 61.307 62.300 0.029 0.000 0.865 163 V CB 1.918 33.698 31.823 -0.072 0.000 0.995 163 V HN 0.637 nan 8.190 nan 0.000 0.424 164 K N 2.900 123.269 120.400 -0.051 0.000 2.412 164 K HA 0.365 4.683 4.320 -0.003 0.000 0.284 164 K C 0.139 176.656 176.600 -0.138 0.000 1.046 164 K CA 0.144 56.309 56.287 -0.203 0.000 0.999 164 K CB 0.545 32.831 32.500 -0.356 0.000 0.941 164 K HN 0.895 nan 8.250 nan 0.000 0.474 165 T N 0.516 114.993 114.554 -0.127 0.000 3.141 165 T HA 0.425 4.773 4.350 -0.003 0.000 0.377 165 T C 0.713 175.367 174.700 -0.076 0.000 1.258 165 T CA -0.393 61.657 62.100 -0.082 0.000 1.263 165 T CB 1.036 69.878 68.868 -0.043 0.000 1.066 165 T HN 0.802 nan 8.240 nan 0.000 0.546 166 G N 3.035 111.787 108.800 -0.080 0.000 2.651 166 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.315 166 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.315 166 G C 1.285 176.140 174.900 -0.075 0.000 1.258 166 G CA 0.463 45.521 45.100 -0.070 0.000 1.002 166 G HN 1.690 nan 8.290 nan 0.000 0.551 167 A N -0.327 122.461 122.820 -0.053 0.000 2.209 167 A HA 0.552 4.870 4.320 -0.003 0.000 0.212 167 A C 1.283 178.847 177.584 -0.033 0.000 1.158 167 A CA 1.426 53.439 52.037 -0.040 0.000 0.742 167 A CB -0.271 18.716 19.000 -0.021 0.000 0.790 167 A HN 0.702 nan 8.150 nan 0.000 0.472 168 L N -1.089 120.103 121.223 -0.052 0.000 2.313 168 L HA 0.537 4.876 4.340 -0.003 0.000 0.268 168 L C -0.577 176.188 176.870 -0.174 0.000 1.010 168 L CA -1.027 53.774 54.840 -0.065 0.000 0.814 168 L CB 1.858 43.914 42.059 -0.005 0.000 1.304 168 L HN -0.134 nan 8.230 nan 0.000 0.441 169 V N 0.074 119.765 119.914 -0.372 0.000 2.435 169 V HA 0.278 4.396 4.120 -0.003 0.000 0.290 169 V C 0.009 175.793 176.094 -0.516 0.000 1.030 169 V CA -0.394 61.604 62.300 -0.504 0.000 0.881 169 V CB 1.839 33.184 31.823 -0.797 0.000 0.983 169 V HN 0.748 nan 8.190 nan 0.000 0.445 170 T N 5.140 119.484 114.554 -0.350 0.000 2.727 170 T HA 0.581 4.929 4.350 -0.003 0.000 0.298 170 T C 0.107 174.511 174.700 -0.493 0.000 0.942 170 T CA -0.106 61.723 62.100 -0.451 0.000 0.997 170 T CB 0.842 69.578 68.868 -0.219 0.000 0.917 170 T HN 0.862 nan 8.240 nan 0.000 0.487 171 A N 3.745 126.099 122.820 -0.777 0.000 2.318 171 A HA 0.808 5.126 4.320 -0.003 0.000 0.324 171 A C -1.009 176.315 177.584 -0.434 0.000 1.170 171 A CA -0.726 50.896 52.037 -0.692 0.000 0.810 171 A CB 0.661 18.897 19.000 -1.274 0.000 1.198 171 A HN 0.824 nan 8.150 nan 0.000 0.484 172 F N 3.059 122.890 119.950 -0.198 0.000 2.612 172 F HA 0.589 5.113 4.527 -0.004 0.000 0.332 172 F C -1.230 174.713 175.800 0.238 0.000 1.167 172 F CA -0.618 57.395 58.000 0.021 0.000 0.970 172 F CB 1.671 40.696 39.000 0.042 0.000 1.234 172 F HN 0.538 nan 8.300 nan 0.000 0.453 173 V N 8.251 128.238 119.914 0.121 0.000 2.808 173 V HA 0.741 4.859 4.120 -0.003 0.000 0.308 173 V C -1.916 174.460 176.094 0.469 0.000 1.099 173 V CA -0.407 62.085 62.300 0.320 0.000 0.920 173 V CB 1.981 34.087 31.823 0.472 0.000 1.014 173 V HN 0.786 nan 8.190 nan 0.000 0.425 174 Y N 4.368 124.802 120.300 0.224 0.000 2.725 174 Y HA 0.865 5.414 4.550 -0.003 0.000 0.333 174 Y C -1.019 174.951 175.900 0.118 0.000 1.242 174 Y CA -0.983 57.268 58.100 0.251 0.000 1.059 174 Y CB 1.394 39.924 38.460 0.116 0.000 1.306 174 Y HN 0.703 nan 8.280 nan 0.000 0.454 175 V N -0.047 119.914 119.914 0.079 0.000 2.769 175 V HA 0.774 4.892 4.120 -0.003 0.000 0.312 175 V C -0.907 175.223 176.094 0.060 0.000 1.061 175 V CA -1.143 61.099 62.300 -0.096 0.000 0.931 175 V CB 1.719 33.396 31.823 -0.245 0.000 1.010 175 V HN 0.788 nan 8.190 nan 0.000 0.433 176 I N 3.657 124.213 120.570 -0.022 0.000 2.382 176 I HA 0.600 4.768 4.170 -0.003 0.000 0.285 176 I C 1.039 177.148 176.117 -0.014 0.000 1.007 176 I CA -0.410 60.922 61.300 0.054 0.000 1.142 176 I CB 1.551 39.582 38.000 0.051 0.000 1.289 176 I HN 0.940 nan 8.210 nan 0.000 0.453 177 G N 4.096 112.970 108.800 0.122 0.000 2.491 177 G HA2 0.372 4.330 3.960 -0.003 0.000 0.242 177 G HA3 0.372 4.330 3.960 -0.003 0.000 0.242 177 G C 0.503 175.422 174.900 0.033 0.000 1.266 177 G CA -0.156 45.037 45.100 0.154 0.000 0.844 177 G HN 0.453 nan 8.290 nan 0.000 0.571 178 V N 1.082 120.971 119.914 -0.041 0.000 3.103 178 V HA 0.110 4.228 4.120 -0.003 0.000 0.229 178 V C 1.567 177.658 176.094 -0.006 0.000 1.304 178 V CA 1.086 63.363 62.300 -0.038 0.000 1.298 178 V CB 0.106 31.874 31.823 -0.092 0.000 1.093 178 V HN 0.884 nan 8.190 nan 0.000 0.489 179 S N 0.767 116.463 115.700 -0.007 0.000 2.592 179 S HA 0.117 4.585 4.470 -0.003 0.000 0.271 179 S C 0.986 175.622 174.600 0.061 0.000 1.326 179 S CA 0.081 58.291 58.200 0.017 0.000 1.024 179 S CB 0.749 63.949 63.200 0.000 0.000 0.921 179 S HN 0.384 nan 8.310 nan 0.000 0.527 180 N N 1.423 120.143 118.700 0.033 0.000 2.120 180 N HA -0.158 4.580 4.740 -0.003 0.000 0.188 180 N C 0.705 176.234 175.510 0.030 0.000 1.024 180 N CA 1.596 54.663 53.050 0.027 0.000 0.852 180 N CB -0.411 38.084 38.487 0.013 0.000 1.003 180 N HN 0.705 nan 8.380 nan 0.000 0.424 181 D N -0.027 120.395 120.400 0.036 0.000 2.144 181 D HA -0.133 4.505 4.640 -0.003 0.000 0.199 181 D C 1.619 177.933 176.300 0.023 0.000 0.984 181 D CA 0.550 54.567 54.000 0.029 0.000 0.834 181 D CB -0.455 40.359 40.800 0.024 0.000 0.955 181 D HN 0.281 nan 8.370 nan 0.000 0.465 182 F N 1.991 121.879 119.950 -0.103 0.000 2.113 182 F HA -0.142 4.383 4.527 -0.004 0.000 0.297 182 F C 1.942 177.656 175.800 -0.143 0.000 1.103 182 F CA 1.119 59.017 58.000 -0.170 0.000 1.248 182 F CB -0.203 38.669 39.000 -0.214 0.000 0.999 182 F HN -0.154 nan 8.300 nan 0.000 0.475 183 N N 0.013 118.697 118.700 -0.027 0.000 2.223 183 N HA -0.161 4.577 4.740 -0.003 0.000 0.185 183 N C 1.714 177.137 175.510 -0.145 0.000 1.016 183 N CA 1.297 54.289 53.050 -0.097 0.000 0.863 183 N CB -0.367 38.127 38.487 0.013 0.000 0.983 183 N HN 0.292 nan 8.380 nan 0.000 0.429 184 M N 0.526 120.076 119.600 -0.083 0.000 2.619 184 M HA 0.097 4.575 4.480 -0.003 0.000 0.251 184 M C 1.658 177.973 176.300 0.025 0.000 1.106 184 M CA 0.224 55.500 55.300 -0.041 0.000 1.086 184 M CB -0.708 31.895 32.600 0.005 0.000 1.465 184 M HN 0.118 nan 8.290 nan 0.000 0.506 185 L N 0.196 121.391 121.223 -0.047 0.000 2.187 185 L HA -0.217 4.121 4.340 -0.003 0.000 0.213 185 L C 2.267 179.271 176.870 0.223 0.000 1.100 185 L CA 1.701 56.578 54.840 0.062 0.000 0.765 185 L CB -1.144 40.786 42.059 -0.215 0.000 0.904 185 L HN 0.422 nan 8.230 nan 0.000 0.437 186 T N -4.970 109.573 114.554 -0.018 0.000 3.113 186 T HA -0.093 4.255 4.350 -0.003 0.000 0.263 186 T C 1.561 176.159 174.700 -0.171 0.000 1.143 186 T CA 1.051 63.032 62.100 -0.200 0.000 1.090 186 T CB -0.574 67.964 68.868 -0.550 0.000 0.922 186 T HN 0.455 nan 8.240 nan 0.000 0.521 187 T N -1.137 113.347 114.554 -0.116 0.000 3.129 187 T HA 0.130 4.478 4.350 -0.003 0.000 0.251 187 T C 0.408 174.916 174.700 -0.320 0.000 1.117 187 T CA -0.365 61.591 62.100 -0.239 0.000 1.034 187 T CB -0.383 68.303 68.868 -0.302 0.000 0.968 187 T HN 0.528 nan 8.240 nan 0.000 0.526 188 H N 1.122 120.235 119.070 0.072 0.000 2.573 188 H HA 0.400 4.954 4.556 -0.003 0.000 0.351 188 H C 0.693 176.184 175.328 0.271 0.000 1.163 188 H CA -0.661 55.453 56.048 0.110 0.000 1.205 188 H CB 2.282 32.073 29.762 0.048 0.000 1.605 188 H HN 0.251 nan 8.280 nan 0.000 0.525 189 K N 0.235 120.829 120.400 0.323 0.000 2.356 189 K HA 0.015 4.334 4.320 -0.003 0.000 0.195 189 K C 0.284 177.088 176.600 0.341 0.000 1.037 189 K CA 0.466 56.967 56.287 0.357 0.000 1.014 189 K CB 0.583 33.208 32.500 0.207 0.000 0.815 189 K HN 0.170 nan 8.250 nan 0.000 0.507 190 N N 0.975 119.745 118.700 0.117 0.000 2.609 190 N HA 0.260 4.998 4.740 -0.003 0.000 0.268 190 N C -1.741 173.594 175.510 -0.291 0.000 1.106 190 N CA -0.650 52.350 53.050 -0.082 0.000 0.823 190 N CB 0.709 39.185 38.487 -0.017 0.000 1.263 190 N HN 0.074 nan 8.380 nan 0.000 0.533 191 I N 2.362 122.538 120.570 -0.657 0.000 2.769 191 I HA 0.482 4.650 4.170 -0.003 0.000 0.298 191 I C -0.789 174.966 176.117 -0.604 0.000 1.128 191 I CA -0.641 60.226 61.300 -0.721 0.000 1.031 191 I CB 2.172 39.460 38.000 -1.187 0.000 1.235 191 I HN 0.630 nan 8.210 nan 0.000 0.423 192 N N 4.651 123.155 118.700 -0.328 0.000 2.367 192 N HA 0.580 5.318 4.740 -0.003 0.000 0.278 192 N C -1.774 173.731 175.510 -0.008 0.000 1.117 192 N CA -0.439 52.466 53.050 -0.241 0.000 0.867 192 N CB 2.988 41.365 38.487 -0.183 0.000 1.649 192 N HN 0.371 nan 8.380 nan 0.000 0.479 193 F N -1.685 118.279 119.950 0.023 0.000 2.631 193 F HA 0.741 5.266 4.527 -0.003 0.000 0.308 193 F C -1.307 174.641 175.800 0.246 0.000 1.097 193 F CA -0.722 57.346 58.000 0.112 0.000 0.952 193 F CB 2.046 41.129 39.000 0.138 0.000 1.307 193 F HN 0.296 nan 8.300 nan 0.000 0.450 194 T N 1.805 116.597 114.554 0.396 0.000 2.879 194 T HA 0.720 5.068 4.350 -0.003 0.000 0.290 194 T C -0.762 174.125 174.700 0.312 0.000 0.993 194 T CA -0.587 61.677 62.100 0.272 0.000 0.975 194 T CB 1.557 70.488 68.868 0.106 0.000 0.981 194 T HN 0.958 nan 8.240 nan 0.000 0.439 195 A N 3.309 126.343 122.820 0.357 0.000 2.269 195 A HA 0.535 4.853 4.320 -0.003 0.000 0.302 195 A C 0.126 177.728 177.584 0.029 0.000 1.266 195 A CA -0.540 51.633 52.037 0.226 0.000 0.894 195 A CB 0.166 19.378 19.000 0.354 0.000 1.147 195 A HN 0.808 nan 8.150 nan 0.000 0.537 196 E N 2.405 122.563 120.200 -0.071 0.000 2.146 196 E HA 0.440 4.788 4.350 -0.003 0.000 0.282 196 E C -1.195 175.103 176.600 -0.502 0.000 0.989 196 E CA -0.206 55.994 56.400 -0.334 0.000 0.799 196 E CB 1.348 30.868 29.700 -0.301 0.000 1.088 196 E HN 0.613 nan 8.360 nan 0.000 0.397 197 L N 4.513 125.383 121.223 -0.588 0.000 2.319 197 L HA 0.491 4.829 4.340 -0.003 0.000 0.281 197 L C -0.789 175.658 176.870 -0.706 0.000 1.005 197 L CA -0.614 53.908 54.840 -0.530 0.000 0.828 197 L CB 0.563 42.525 42.059 -0.163 0.000 1.227 197 L HN 0.447 nan 8.230 nan 0.000 0.415 198 F N 2.603 122.325 119.950 -0.381 0.000 2.495 198 F HA 0.624 5.149 4.527 -0.003 0.000 0.327 198 F C -0.287 175.247 175.800 -0.443 0.000 1.103 198 F CA -0.599 57.272 58.000 -0.215 0.000 0.949 198 F CB 1.755 40.705 39.000 -0.083 0.000 1.142 198 F HN 0.158 nan 8.300 nan 0.000 0.457 199 F N 0.825 120.975 119.950 0.335 0.000 2.563 199 F HA 0.365 4.890 4.527 -0.003 0.000 0.316 199 F C -0.010 175.954 175.800 0.273 0.000 1.076 199 F CA -1.150 57.015 58.000 0.275 0.000 0.921 199 F CB 1.326 40.499 39.000 0.288 0.000 1.209 199 F HN 0.434 nan 8.300 nan 0.000 0.462 200 D N -0.697 119.933 120.400 0.384 0.000 2.478 200 D HA 0.147 4.785 4.640 -0.003 0.000 0.274 200 D C 1.125 177.618 176.300 0.322 0.000 1.234 200 D CA -0.220 53.932 54.000 0.253 0.000 1.069 200 D CB 0.215 41.109 40.800 0.156 0.000 1.113 200 D HN 0.418 nan 8.370 nan 0.000 0.571 201 S N -2.158 113.664 115.700 0.202 0.000 2.507 201 S HA -0.113 4.355 4.470 -0.003 0.000 0.235 201 S C 1.363 176.136 174.600 0.288 0.000 0.988 201 S CA 1.076 59.405 58.200 0.215 0.000 0.944 201 S CB -1.105 62.152 63.200 0.095 0.000 0.762 201 S HN 0.699 nan 8.310 nan 0.000 0.526 202 T N -3.412 111.283 114.554 0.236 0.000 3.129 202 T HA 0.590 4.938 4.350 -0.003 0.000 0.267 202 T C 1.200 176.005 174.700 0.175 0.000 1.018 202 T CA 0.200 62.410 62.100 0.183 0.000 0.903 202 T CB 0.126 69.072 68.868 0.131 0.000 1.067 202 T HN 1.110 nan 8.240 nan 0.000 0.549 203 G N 1.861 110.799 108.800 0.231 0.000 2.132 203 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.228 203 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.228 203 G C -0.338 174.714 174.900 0.253 0.000 1.000 203 G CA -0.539 44.652 45.100 0.152 0.000 0.693 203 G HN 0.593 nan 8.290 nan 0.000 0.515 204 N N 0.105 118.987 118.700 0.303 0.000 2.438 204 N HA 0.429 5.167 4.740 -0.003 0.000 0.282 204 N C 0.171 175.869 175.510 0.314 0.000 1.037 204 N CA -0.620 52.592 53.050 0.271 0.000 0.942 204 N CB 2.098 40.678 38.487 0.154 0.000 1.136 204 N HN 0.275 nan 8.380 nan 0.000 0.481 205 L N 2.715 124.078 121.223 0.232 0.000 2.540 205 L HA 0.064 4.402 4.340 -0.003 0.000 0.276 205 L C -0.390 176.442 176.870 -0.063 0.000 1.212 205 L CA 0.366 55.136 54.840 -0.117 0.000 0.893 205 L CB 0.142 42.122 42.059 -0.131 0.000 1.138 205 L HN 0.402 nan 8.230 nan 0.000 0.491 206 L N 6.082 127.247 121.223 -0.097 0.000 2.302 206 L HA 0.193 4.531 4.340 -0.003 0.000 0.285 206 L C 1.471 178.329 176.870 -0.021 0.000 1.090 206 L CA -0.003 54.827 54.840 -0.016 0.000 0.866 206 L CB 0.385 42.460 42.059 0.027 0.000 1.244 206 L HN 0.901 nan 8.230 nan 0.000 0.435 207 T N -3.022 111.519 114.554 -0.023 0.000 2.821 207 T HA -0.176 4.172 4.350 -0.003 0.000 0.267 207 T C 1.983 176.680 174.700 -0.004 0.000 1.046 207 T CA 1.237 63.322 62.100 -0.024 0.000 1.139 207 T CB -0.133 68.720 68.868 -0.024 0.000 0.871 207 T HN 0.610 nan 8.240 nan 0.000 0.454 208 S N 1.877 117.577 115.700 -0.000 0.000 2.419 208 S HA 0.049 4.518 4.470 -0.003 0.000 0.233 208 S C 1.995 176.606 174.600 0.018 0.000 1.016 208 S CA 0.775 58.976 58.200 0.002 0.000 0.974 208 S CB -0.828 62.368 63.200 -0.007 0.000 0.786 208 S HN 0.571 nan 8.310 nan 0.000 0.492 209 L N 0.806 122.053 121.223 0.041 0.000 2.416 209 L HA 0.248 4.586 4.340 -0.003 0.000 0.216 209 L C 0.811 177.832 176.870 0.252 0.000 1.098 209 L CA 0.011 54.902 54.840 0.086 0.000 0.840 209 L CB -0.204 41.857 42.059 0.004 0.000 0.981 209 L HN 0.202 nan 8.230 nan 0.000 0.462 210 S N -1.032 114.771 115.700 0.170 0.000 2.687 210 S HA 0.223 4.692 4.470 -0.003 0.000 0.283 210 S C 1.176 175.791 174.600 0.025 0.000 1.170 210 S CA -0.613 57.642 58.200 0.093 0.000 1.008 210 S CB 2.030 65.191 63.200 -0.066 0.000 1.026 210 S HN 0.010 nan 8.310 nan 0.000 0.541 211 S N 0.649 116.341 115.700 -0.013 0.000 2.368 211 S HA -0.055 4.413 4.470 -0.003 0.000 0.224 211 S C 0.681 175.260 174.600 -0.035 0.000 1.029 211 S CA 0.559 58.752 58.200 -0.010 0.000 0.988 211 S CB -0.308 62.897 63.200 0.008 0.000 0.838 211 S HN 0.523 nan 8.310 nan 0.000 0.462 212 L N 2.696 123.890 121.223 -0.048 0.000 2.361 212 L HA 0.210 4.548 4.340 -0.003 0.000 0.278 212 L C 0.610 177.447 176.870 -0.055 0.000 1.113 212 L CA 0.357 55.165 54.840 -0.054 0.000 0.849 212 L CB 0.384 42.413 42.059 -0.049 0.000 1.155 212 L HN -0.183 nan 8.230 nan 0.000 0.452 213 K N 2.795 123.164 120.400 -0.052 0.000 2.358 213 K HA 0.265 4.583 4.320 -0.003 0.000 0.200 213 K C -0.175 176.400 176.600 -0.041 0.000 1.030 213 K CA 0.135 56.396 56.287 -0.043 0.000 1.097 213 K CB 0.308 32.783 32.500 -0.043 0.000 0.862 213 K HN 0.605 nan 8.250 nan 0.000 0.534 214 T N 3.332 117.858 114.554 -0.046 0.000 2.792 214 T HA 0.359 4.707 4.350 -0.003 0.000 0.280 214 T C -2.712 171.969 174.700 -0.032 0.000 0.990 214 T CA -1.703 60.373 62.100 -0.041 0.000 0.960 214 T CB 2.297 71.134 68.868 -0.052 0.000 0.939 214 T HN -0.143 nan 8.240 nan 0.000 0.439 215 P HA 0.167 nan 4.420 nan 0.000 0.268 215 P C -0.266 177.032 177.300 -0.003 0.000 1.208 215 P CA -0.379 62.718 63.100 -0.006 0.000 0.777 215 P CB 0.448 32.148 31.700 0.000 0.000 0.875 216 L N 2.327 123.561 121.223 0.019 0.000 2.464 216 L HA 0.304 4.642 4.340 -0.003 0.000 0.264 216 L C 1.018 177.865 176.870 -0.038 0.000 1.199 216 L CA 0.267 55.114 54.840 0.011 0.000 0.818 216 L CB 0.072 42.150 42.059 0.033 0.000 1.102 216 L HN 0.506 nan 8.230 nan 0.000 0.473 217 N N -1.326 117.363 118.700 -0.018 0.000 3.316 217 N HA 0.330 5.068 4.740 -0.003 0.000 0.300 217 N C -1.001 174.470 175.510 -0.065 0.000 1.567 217 N CA -0.700 52.282 53.050 -0.112 0.000 0.821 217 N CB 1.214 39.694 38.487 -0.012 0.000 1.748 217 N HN 0.523 nan 8.380 nan 0.000 0.603 218 H N 0.475 119.584 119.070 0.065 0.000 2.509 218 H HA 0.195 4.749 4.556 -0.003 0.000 0.360 218 H C 0.070 175.416 175.328 0.031 0.000 1.398 218 H CA -0.153 55.886 56.048 -0.015 0.000 1.429 218 H CB 0.803 30.553 29.762 -0.020 0.000 1.611 218 H HN 0.254 nan 8.280 nan 0.000 0.606 219 K N 0.893 121.266 120.400 -0.046 0.000 2.379 219 K HA 0.106 4.424 4.320 -0.003 0.000 0.284 219 K C -0.748 175.914 176.600 0.104 0.000 1.044 219 K CA 0.033 56.233 56.287 -0.144 0.000 0.974 219 K CB 0.458 32.687 32.500 -0.453 0.000 0.962 219 K HN 0.431 nan 8.250 nan 0.000 0.474 220 S N 3.587 119.440 115.700 0.255 0.000 2.524 220 S HA 0.416 4.884 4.470 -0.003 0.000 0.227 220 S C 0.236 174.953 174.600 0.196 0.000 1.304 220 S CA 0.181 58.486 58.200 0.175 0.000 1.185 220 S CB 0.251 63.544 63.200 0.156 0.000 1.104 220 S HN 1.083 nan 8.310 nan 0.000 0.475 221 G N 4.307 113.196 108.800 0.148 0.000 2.622 221 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.307 221 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.307 221 G C 0.421 175.500 174.900 0.299 0.000 1.226 221 G CA 0.613 45.808 45.100 0.159 0.000 0.997 221 G HN 0.628 nan 8.290 nan 0.000 0.551 222 Q N 1.918 121.868 119.800 0.250 0.000 2.320 222 Q HA 0.192 4.530 4.340 -0.003 0.000 0.201 222 Q C 0.647 176.715 176.000 0.112 0.000 0.910 222 Q CA 0.407 56.368 55.803 0.263 0.000 0.946 222 Q CB 0.142 28.953 28.738 0.123 0.000 1.062 222 Q HN 0.557 nan 8.270 nan 0.000 0.503 223 N N -0.090 118.734 118.700 0.206 0.000 2.653 223 N HA 0.418 5.156 4.740 -0.003 0.000 0.294 223 N C -0.236 175.411 175.510 0.227 0.000 1.305 223 N CA -0.643 52.434 53.050 0.046 0.000 0.827 223 N CB 0.884 39.396 38.487 0.041 0.000 1.415 223 N HN -0.020 nan 8.380 nan 0.000 0.546 224 M N 1.217 120.865 119.600 0.080 0.000 2.217 224 M HA 0.326 4.804 4.480 -0.003 0.000 0.354 224 M C 0.750 177.155 176.300 0.174 0.000 1.225 224 M CA -0.383 55.039 55.300 0.203 0.000 1.137 224 M CB 0.834 33.466 32.600 0.053 0.000 1.576 224 M HN 0.578 nan 8.290 nan 0.000 0.461 225 A N 1.891 124.832 122.820 0.203 0.000 2.409 225 A HA 0.261 4.579 4.320 -0.003 0.000 0.246 225 A C 1.006 178.644 177.584 0.091 0.000 1.099 225 A CA 0.269 52.389 52.037 0.137 0.000 0.789 225 A CB -0.019 19.078 19.000 0.162 0.000 1.053 225 A HN 0.948 nan 8.150 nan 0.000 0.503 226 T N -2.318 112.280 114.554 0.073 0.000 3.003 226 T HA 0.417 4.765 4.350 -0.003 0.000 0.261 226 T C 0.942 175.671 174.700 0.048 0.000 1.003 226 T CA 0.526 62.656 62.100 0.049 0.000 0.917 226 T CB -0.196 68.695 68.868 0.039 0.000 1.084 226 T HN 1.043 nan 8.240 nan 0.000 0.522 227 G N 1.440 110.279 108.800 0.065 0.000 2.509 227 G HA2 0.625 4.584 3.960 -0.003 0.000 0.269 227 G HA3 0.625 4.584 3.960 -0.003 0.000 0.269 227 G C 0.103 175.044 174.900 0.068 0.000 1.416 227 G CA -0.454 44.685 45.100 0.065 0.000 1.052 227 G HN 0.619 nan 8.290 nan 0.000 0.542 228 A N -1.305 121.560 122.820 0.075 0.000 2.332 228 A HA 0.593 4.911 4.320 -0.003 0.000 0.258 228 A C 0.121 177.780 177.584 0.125 0.000 1.087 228 A CA -0.384 51.700 52.037 0.078 0.000 0.802 228 A CB 0.170 19.213 19.000 0.071 0.000 1.042 228 A HN 0.520 nan 8.150 nan 0.000 0.489 229 L N 1.117 122.406 121.223 0.110 0.000 2.305 229 L HA 0.290 4.628 4.340 -0.003 0.000 0.281 229 L C 0.203 177.243 176.870 0.283 0.000 1.085 229 L CA -0.287 54.662 54.840 0.182 0.000 0.813 229 L CB 1.125 43.197 42.059 0.021 0.000 1.157 229 L HN 0.651 nan 8.230 nan 0.000 0.436 230 T N 3.209 118.046 114.554 0.471 0.000 2.729 230 T HA 0.114 4.462 4.350 -0.003 0.000 0.296 230 T C 0.394 175.258 174.700 0.273 0.000 0.928 230 T CA -0.167 62.076 62.100 0.239 0.000 1.045 230 T CB -0.052 68.858 68.868 0.070 0.000 0.902 230 T HN 0.611 nan 8.240 nan 0.000 0.500 231 N N 1.494 120.298 118.700 0.175 0.000 2.756 231 N HA -0.194 4.545 4.740 -0.003 0.000 0.248 231 N C 1.044 176.678 175.510 0.207 0.000 1.062 231 N CA 0.694 53.819 53.050 0.126 0.000 0.696 231 N CB -1.134 37.377 38.487 0.041 0.000 0.946 231 N HN 0.804 nan 8.380 nan 0.000 0.548 232 A N 0.265 123.230 122.820 0.241 0.000 1.972 232 A HA -0.158 4.160 4.320 -0.003 0.000 0.219 232 A C 2.071 179.779 177.584 0.207 0.000 1.169 232 A CA 1.905 54.123 52.037 0.302 0.000 0.635 232 A CB -0.181 18.912 19.000 0.154 0.000 0.810 232 A HN 0.464 nan 8.150 nan 0.000 0.446 233 K N -0.352 120.097 120.400 0.083 0.000 2.209 233 K HA -0.084 4.234 4.320 -0.003 0.000 0.204 233 K C 1.694 178.233 176.600 -0.100 0.000 1.048 233 K CA 1.168 57.432 56.287 -0.039 0.000 0.940 233 K CB -0.446 32.067 32.500 0.021 0.000 0.729 233 K HN 0.386 nan 8.250 nan 0.000 0.451 234 G N -0.545 108.214 108.800 -0.068 0.000 2.679 234 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.212 234 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.212 234 G C 0.776 175.507 174.900 -0.282 0.000 1.137 234 G CA 0.046 45.038 45.100 -0.181 0.000 0.787 234 G HN 0.257 nan 8.290 nan 0.000 0.534 235 F N 0.103 119.985 119.950 -0.113 0.000 2.776 235 F HA 0.388 4.913 4.527 -0.003 0.000 0.300 235 F C 1.447 177.184 175.800 -0.105 0.000 1.116 235 F CA -0.115 57.820 58.000 -0.108 0.000 1.375 235 F CB 0.170 39.098 39.000 -0.121 0.000 1.109 235 F HN -0.040 nan 8.300 nan 0.000 0.585 236 M N 1.911 121.448 119.600 -0.107 0.000 2.255 236 M HA 0.229 4.707 4.480 -0.003 0.000 0.336 236 M C -2.352 173.915 176.300 -0.056 0.000 1.135 236 M CA -2.453 52.647 55.300 -0.334 0.000 1.145 236 M CB -0.094 31.887 32.600 -1.032 0.000 1.473 236 M HN -0.269 nan 8.290 nan 0.000 0.462 237 P HA 0.030 nan 4.420 nan 0.000 0.271 237 P C -0.178 177.265 177.300 0.239 0.000 1.233 237 P CA -0.061 62.964 63.100 -0.127 0.000 0.764 237 P CB 0.250 31.635 31.700 -0.524 0.000 0.825 238 S N 2.863 118.778 115.700 0.358 0.000 2.546 238 S HA 0.011 4.479 4.470 -0.003 0.000 0.290 238 S C 1.570 176.322 174.600 0.254 0.000 1.290 238 S CA 0.350 58.710 58.200 0.266 0.000 1.069 238 S CB -0.310 62.978 63.200 0.146 0.000 0.846 238 S HN 0.578 nan 8.310 nan 0.000 0.495 239 T N 2.092 116.795 114.554 0.249 0.000 3.085 239 T HA -0.023 4.325 4.350 -0.003 0.000 0.263 239 T C 1.653 176.393 174.700 0.068 0.000 1.127 239 T CA 1.135 63.340 62.100 0.175 0.000 1.103 239 T CB -0.561 68.455 68.868 0.246 0.000 0.921 239 T HN 0.630 nan 8.240 nan 0.000 0.510 240 T N 1.961 116.537 114.554 0.036 0.000 2.812 240 T HA 0.205 4.553 4.350 -0.003 0.000 0.264 240 T C 2.420 177.044 174.700 -0.126 0.000 1.042 240 T CA 1.095 63.181 62.100 -0.023 0.000 1.140 240 T CB -0.528 68.334 68.868 -0.011 0.000 0.870 240 T HN 0.583 nan 8.240 nan 0.000 0.445 241 A N 0.299 122.958 122.820 -0.269 0.000 1.975 241 A HA 0.184 4.502 4.320 -0.003 0.000 0.215 241 A C 0.301 177.417 177.584 -0.780 0.000 1.170 241 A CA 0.486 52.156 52.037 -0.611 0.000 0.656 241 A CB -0.224 18.206 19.000 -0.950 0.000 0.821 241 A HN 0.607 nan 8.150 nan 0.000 0.449 242 Y N 0.591 120.866 120.300 -0.042 0.000 2.749 242 Y HA 0.362 4.910 4.550 -0.003 0.000 0.343 242 Y C -2.615 173.166 175.900 -0.198 0.000 1.015 242 Y CA -2.947 55.075 58.100 -0.130 0.000 1.270 242 Y CB 0.916 39.272 38.460 -0.173 0.000 1.097 242 Y HN 0.154 nan 8.280 nan 0.000 0.571 243 P HA 0.152 nan 4.420 nan 0.000 0.276 243 P C -0.766 176.421 177.300 -0.187 0.000 1.261 243 P CA -0.250 62.815 63.100 -0.058 0.000 0.800 243 P CB 1.231 32.930 31.700 -0.001 0.000 1.066 244 F N 0.137 120.098 119.950 0.018 0.000 2.420 244 F HA 0.282 4.807 4.527 -0.003 0.000 0.342 244 F C 1.331 177.135 175.800 0.007 0.000 1.113 244 F CA 0.140 58.145 58.000 0.007 0.000 1.059 244 F CB 0.249 39.244 39.000 -0.008 0.000 1.128 244 F HN 0.318 nan 8.300 nan 0.000 0.475 245 N N 1.381 120.184 118.700 0.170 0.000 2.754 245 N HA -0.173 4.565 4.740 -0.003 0.000 0.248 245 N C -1.463 174.094 175.510 0.079 0.000 1.093 245 N CA 0.329 53.450 53.050 0.119 0.000 0.699 245 N CB -1.020 37.541 38.487 0.123 0.000 1.016 245 N HN 0.248 nan 8.380 nan 0.000 0.552 246 V N 1.421 121.372 119.914 0.062 0.000 2.293 246 V HA 0.284 4.403 4.120 -0.003 0.000 0.275 246 V C 1.185 177.306 176.094 0.044 0.000 1.021 246 V CA -0.848 61.480 62.300 0.047 0.000 0.815 246 V CB 1.506 33.352 31.823 0.039 0.000 1.025 246 V HN 0.207 nan 8.190 nan 0.000 0.448 247 N N 2.816 121.543 118.700 0.045 0.000 2.149 247 N HA -0.148 4.590 4.740 -0.003 0.000 0.188 247 N C 2.090 177.629 175.510 0.048 0.000 1.019 247 N CA 1.756 54.835 53.050 0.049 0.000 0.857 247 N CB -0.012 38.501 38.487 0.043 0.000 0.997 247 N HN 0.772 nan 8.380 nan 0.000 0.426 248 S N 0.060 115.784 115.700 0.039 0.000 2.515 248 S HA 0.063 4.532 4.470 -0.003 0.000 0.231 248 S C 1.438 176.062 174.600 0.040 0.000 0.987 248 S CA 0.443 58.664 58.200 0.036 0.000 0.936 248 S CB 0.068 63.284 63.200 0.028 0.000 0.766 248 S HN 0.254 nan 8.310 nan 0.000 0.528 249 R N 0.034 120.559 120.500 0.043 0.000 2.535 249 R HA 0.319 4.657 4.340 -0.003 0.000 0.323 249 R C 1.530 177.868 176.300 0.063 0.000 0.979 249 R CA -0.069 56.057 56.100 0.043 0.000 1.120 249 R CB 0.097 30.411 30.300 0.023 0.000 1.306 249 R HN 0.456 nan 8.270 nan 0.000 0.540 250 E N 1.906 122.156 120.200 0.084 0.000 2.204 250 E HA -0.166 4.182 4.350 -0.003 0.000 0.195 250 E C 0.940 177.676 176.600 0.226 0.000 0.990 250 E CA 1.080 57.552 56.400 0.120 0.000 0.821 250 E CB 0.284 30.073 29.700 0.149 0.000 0.750 250 E HN 0.224 nan 8.360 nan 0.000 0.477 251 K N 0.297 120.824 120.400 0.211 0.000 2.209 251 K HA -0.150 4.168 4.320 -0.003 0.000 0.204 251 K C 1.806 178.569 176.600 0.272 0.000 1.048 251 K CA 1.171 57.619 56.287 0.269 0.000 0.940 251 K CB -0.034 32.559 32.500 0.154 0.000 0.729 251 K HN 0.189 nan 8.250 nan 0.000 0.451 252 E N 0.588 120.890 120.200 0.170 0.000 2.418 252 E HA -0.108 4.241 4.350 -0.003 0.000 0.197 252 E C 0.919 177.634 176.600 0.191 0.000 1.026 252 E CA 0.621 57.113 56.400 0.153 0.000 0.862 252 E CB -0.064 29.681 29.700 0.074 0.000 0.799 252 E HN 0.341 nan 8.360 nan 0.000 0.518 253 N N -0.652 118.084 118.700 0.060 0.000 2.398 253 N HA 0.005 4.743 4.740 -0.003 0.000 0.188 253 N C -0.721 174.535 175.510 -0.423 0.000 1.122 253 N CA 0.314 53.263 53.050 -0.169 0.000 0.866 253 N CB 0.303 38.551 38.487 -0.399 0.000 0.970 253 N HN 0.092 nan 8.380 nan 0.000 0.462 254 Y N 0.025 120.279 120.300 -0.078 0.000 2.409 254 Y HA 0.550 5.098 4.550 -0.003 0.000 0.339 254 Y C -0.080 175.630 175.900 -0.316 0.000 1.033 254 Y CA -0.861 57.071 58.100 -0.280 0.000 1.094 254 Y CB 1.489 39.781 38.460 -0.280 0.000 1.210 254 Y HN -0.220 nan 8.280 nan 0.000 0.456 255 I N 2.790 123.131 120.570 -0.382 0.000 2.608 255 I HA 0.418 4.586 4.170 -0.003 0.000 0.295 255 I C -1.401 174.390 176.117 -0.543 0.000 1.049 255 I CA -0.895 60.240 61.300 -0.275 0.000 1.063 255 I CB 1.998 39.901 38.000 -0.161 0.000 1.248 255 I HN 0.512 nan 8.210 nan 0.000 0.424 256 Y N 2.677 123.009 120.300 0.053 0.000 2.545 256 Y HA 0.863 5.411 4.550 -0.003 0.000 0.348 256 Y C 0.476 176.401 175.900 0.043 0.000 1.002 256 Y CA -0.699 57.380 58.100 -0.034 0.000 1.039 256 Y CB 2.322 40.753 38.460 -0.048 0.000 1.271 256 Y HN 0.642 nan 8.280 nan 0.000 0.467 257 G N -0.325 108.470 108.800 -0.008 0.000 2.578 257 G HA2 0.580 4.538 3.960 -0.003 0.000 0.302 257 G HA3 0.580 4.538 3.960 -0.003 0.000 0.302 257 G C -1.643 173.108 174.900 -0.249 0.000 1.243 257 G CA -0.860 44.239 45.100 -0.002 0.000 0.843 257 G HN 0.433 nan 8.290 nan 0.000 0.486 258 T N -0.236 114.211 114.554 -0.179 0.000 2.921 258 T HA 0.573 4.921 4.350 -0.003 0.000 0.297 258 T C -0.103 174.437 174.700 -0.268 0.000 1.013 258 T CA -0.086 61.849 62.100 -0.276 0.000 0.990 258 T CB 0.718 69.452 68.868 -0.223 0.000 1.023 258 T HN 1.341 nan 8.240 nan 0.000 0.447 259 C N 1.482 120.569 119.300 -0.355 0.000 3.017 259 C HA 0.968 5.426 4.460 -0.003 0.000 0.380 259 C C -1.599 173.064 174.990 -0.544 0.000 1.583 259 C CA -1.026 57.879 59.018 -0.190 0.000 1.616 259 C CB 0.231 28.071 27.740 0.167 0.000 2.145 259 C HN 0.817 nan 8.230 nan 0.000 0.466 260 Y N -1.009 119.394 120.300 0.171 0.000 2.470 260 Y HA 0.526 5.074 4.550 -0.002 0.000 0.341 260 Y C -0.686 175.333 175.900 0.200 0.000 1.021 260 Y CA -0.554 57.634 58.100 0.148 0.000 1.025 260 Y CB 1.283 39.793 38.460 0.084 0.000 1.266 260 Y HN 0.824 nan 8.280 nan 0.000 0.448 261 Y N 1.898 122.335 120.300 0.228 0.000 2.326 261 Y HA 0.457 5.006 4.550 -0.001 0.000 0.337 261 Y C -0.098 175.864 175.900 0.104 0.000 1.023 261 Y CA -0.780 57.398 58.100 0.130 0.000 1.143 261 Y CB 1.171 39.649 38.460 0.031 0.000 1.183 261 Y HN 0.622 nan 8.280 nan 0.000 0.485 262 T N 7.336 121.539 114.554 -0.585 0.000 2.738 262 T HA 0.537 4.885 4.350 -0.003 0.000 0.294 262 T C 0.284 174.333 174.700 -1.085 0.000 0.914 262 T CA -0.123 61.617 62.100 -0.599 0.000 1.052 262 T CB -0.185 68.456 68.868 -0.378 0.000 0.897 262 T HN 0.815 nan 8.240 nan 0.000 0.522 263 A N 3.013 125.418 122.820 -0.693 0.000 2.280 263 A HA 0.481 4.799 4.320 -0.003 0.000 0.268 263 A C 1.848 179.217 177.584 -0.359 0.000 1.111 263 A CA -0.164 51.598 52.037 -0.458 0.000 0.814 263 A CB 0.050 18.997 19.000 -0.088 0.000 1.093 263 A HN 0.853 nan 8.150 nan 0.000 0.498 264 S N -0.028 115.572 115.700 -0.166 0.000 2.400 264 S HA -0.193 4.275 4.470 -0.003 0.000 0.232 264 S C 0.898 175.446 174.600 -0.088 0.000 1.025 264 S CA 1.604 59.728 58.200 -0.126 0.000 0.993 264 S CB -0.533 62.642 63.200 -0.041 0.000 0.808 264 S HN 0.833 nan 8.310 nan 0.000 0.478 265 D N -0.072 120.297 120.400 -0.052 0.000 2.319 265 D HA -0.034 4.605 4.640 -0.003 0.000 0.230 265 D C 0.396 176.741 176.300 0.075 0.000 1.094 265 D CA 0.017 54.029 54.000 0.020 0.000 0.856 265 D CB -1.112 39.700 40.800 0.019 0.000 0.915 265 D HN 0.541 nan 8.370 nan 0.000 0.517 266 H N -0.528 118.506 119.070 -0.060 0.000 2.958 266 H HA -0.166 4.390 4.556 0.000 0.000 0.274 266 H C -0.125 175.171 175.328 -0.053 0.000 1.184 266 H CA 1.237 57.244 56.048 -0.069 0.000 1.143 266 H CB -2.186 27.544 29.762 -0.053 0.000 1.297 266 H HN 0.512 nan 8.280 nan 0.000 0.356 267 T N -2.026 112.541 114.554 0.021 0.000 2.868 267 T HA 0.653 5.001 4.350 -0.003 0.000 0.292 267 T C 0.675 175.383 174.700 0.013 0.000 1.028 267 T CA -0.246 61.870 62.100 0.027 0.000 1.059 267 T CB 2.325 71.222 68.868 0.049 0.000 0.991 267 T HN 0.492 nan 8.240 nan 0.000 0.531 268 A N 2.296 125.140 122.820 0.040 0.000 2.260 268 A HA 0.558 4.876 4.320 -0.003 0.000 0.312 268 A C -0.617 177.108 177.584 0.234 0.000 1.321 268 A CA -0.786 51.307 52.037 0.093 0.000 0.928 268 A CB -0.426 18.554 19.000 -0.034 0.000 1.158 268 A HN 0.842 nan 8.150 nan 0.000 0.542 269 F N 6.737 126.762 119.950 0.126 0.000 2.404 269 F HA 0.497 5.022 4.527 -0.004 0.000 0.358 269 F C -2.069 173.794 175.800 0.105 0.000 1.120 269 F CA -2.461 55.593 58.000 0.090 0.000 1.144 269 F CB 1.390 40.409 39.000 0.031 0.000 1.133 269 F HN 0.356 nan 8.300 nan 0.000 0.495 270 P HA 0.218 nan 4.420 nan 0.000 0.276 270 P C -0.784 176.226 177.300 -0.485 0.000 1.235 270 P CA 0.189 63.019 63.100 -0.450 0.000 0.772 270 P CB 1.320 32.828 31.700 -0.320 0.000 0.871 271 I N 3.022 123.427 120.570 -0.276 0.000 2.436 271 I HA 0.234 4.402 4.170 -0.003 0.000 0.289 271 I C 0.195 176.266 176.117 -0.077 0.000 1.010 271 I CA -0.834 60.477 61.300 0.018 0.000 1.098 271 I CB 1.715 39.880 38.000 0.276 0.000 1.266 271 I HN 0.113 nan 8.210 nan 0.000 0.434 272 D N 7.420 127.801 120.400 -0.032 0.000 2.390 272 D HA 0.380 5.018 4.640 -0.003 0.000 0.249 272 D C -0.206 175.968 176.300 -0.210 0.000 1.144 272 D CA 0.449 54.374 54.000 -0.124 0.000 0.880 272 D CB 1.772 42.526 40.800 -0.077 0.000 1.182 272 D HN 0.287 nan 8.370 nan 0.000 0.451 273 I N 1.084 121.425 120.570 -0.382 0.000 2.465 273 I HA 0.168 4.337 4.170 -0.003 0.000 0.291 273 I C -0.009 175.810 176.117 -0.498 0.000 1.014 273 I CA -0.544 60.374 61.300 -0.637 0.000 1.093 273 I CB 1.981 39.313 38.000 -1.113 0.000 1.267 273 I HN 0.136 nan 8.210 nan 0.000 0.431 274 S N 5.080 120.504 115.700 -0.460 0.000 2.526 274 S HA 0.758 5.226 4.470 -0.003 0.000 0.293 274 S C -1.062 173.243 174.600 -0.492 0.000 1.092 274 S CA -0.474 57.490 58.200 -0.393 0.000 0.980 274 S CB 1.674 64.761 63.200 -0.188 0.000 1.048 274 S HN 0.290 nan 8.310 nan 0.000 0.483 275 V N 5.453 125.052 119.914 -0.526 0.000 2.487 275 V HA 0.530 4.648 4.120 -0.003 0.000 0.298 275 V C -0.219 175.613 176.094 -0.437 0.000 1.028 275 V CA -0.629 61.356 62.300 -0.524 0.000 0.860 275 V CB 1.591 32.953 31.823 -0.768 0.000 0.991 275 V HN 0.958 nan 8.190 nan 0.000 0.427 276 M N 5.790 125.161 119.600 -0.381 0.000 2.205 276 M HA 0.598 5.076 4.480 -0.003 0.000 0.344 276 M C -1.555 174.494 176.300 -0.417 0.000 1.085 276 M CA -0.507 54.508 55.300 -0.474 0.000 1.001 276 M CB 1.157 33.498 32.600 -0.430 0.000 1.626 276 M HN 0.538 nan 8.290 nan 0.000 0.442 277 L N 5.645 126.574 121.223 -0.489 0.000 2.295 277 L HA 0.471 4.809 4.340 -0.003 0.000 0.285 277 L C 0.521 177.151 176.870 -0.400 0.000 1.035 277 L CA -0.430 54.129 54.840 -0.470 0.000 0.806 277 L CB 1.247 42.839 42.059 -0.777 0.000 1.214 277 L HN 1.002 nan 8.230 nan 0.000 0.426 278 N N 1.544 120.042 118.700 -0.337 0.000 1.241 278 N HA -0.416 4.323 4.740 -0.003 0.000 0.135 278 N C 0.810 175.956 175.510 -0.607 0.000 0.723 278 N CA 1.210 53.863 53.050 -0.662 0.000 0.950 278 N CB -0.521 37.326 38.487 -1.067 0.000 1.215 278 N HN 0.766 nan 8.380 nan 0.000 0.520 279 Q N -0.169 119.144 119.800 -0.813 0.000 3.303 279 Q HA -0.261 4.077 4.340 -0.003 0.000 0.206 279 Q C -0.205 175.811 176.000 0.027 0.000 2.771 279 Q CA 2.425 58.045 55.803 -0.304 0.000 0.261 279 Q CB -0.654 27.935 28.738 -0.248 0.000 0.203 279 Q HN 0.704 nan 8.270 nan 0.000 0.468 280 R N 0.260 120.854 120.500 0.157 0.000 2.500 280 R HA 0.693 5.031 4.340 -0.003 0.000 0.299 280 R C -1.101 175.422 176.300 0.371 0.000 1.038 280 R CA 0.530 56.788 56.100 0.264 0.000 0.903 280 R CB 1.280 31.663 30.300 0.138 0.000 1.177 280 R HN 0.271 nan 8.270 nan 0.000 0.455 281 A N 4.136 127.138 122.820 0.302 0.000 2.331 281 A HA 0.201 4.519 4.320 -0.003 0.000 0.283 281 A C 0.736 178.298 177.584 -0.037 0.000 1.142 281 A CA -0.586 51.507 52.037 0.092 0.000 0.812 281 A CB 0.851 19.712 19.000 -0.232 0.000 1.074 281 A HN 0.860 nan 8.150 nan 0.000 0.497 282 L N 2.250 123.355 121.223 -0.196 0.000 2.017 282 L HA -0.037 4.302 4.340 -0.003 0.000 0.208 282 L C 1.105 177.839 176.870 -0.226 0.000 1.073 282 L CA 2.443 57.092 54.840 -0.318 0.000 0.745 282 L CB -0.395 41.197 42.059 -0.778 0.000 0.894 282 L HN 1.004 nan 8.230 nan 0.000 0.432 283 N N -5.085 113.474 118.700 -0.235 0.000 3.449 283 N HA 0.068 4.806 4.740 -0.003 0.000 0.312 283 N C -0.122 175.286 175.510 -0.170 0.000 1.582 283 N CA -0.502 52.444 53.050 -0.172 0.000 0.850 283 N CB 0.116 38.510 38.487 -0.156 0.000 1.822 283 N HN -0.255 nan 8.380 nan 0.000 0.577 284 N N 0.470 119.089 118.700 -0.135 0.000 2.309 284 N HA -0.084 4.655 4.740 -0.003 0.000 0.182 284 N C 0.954 176.391 175.510 -0.123 0.000 1.018 284 N CA 1.283 54.257 53.050 -0.128 0.000 0.876 284 N CB -0.241 38.190 38.487 -0.093 0.000 0.972 284 N HN 0.528 nan 8.380 nan 0.000 0.434 285 E N -0.220 119.917 120.200 -0.106 0.000 2.152 285 E HA -0.058 4.291 4.350 -0.003 0.000 0.192 285 E C 0.355 176.919 176.600 -0.060 0.000 0.983 285 E CA 0.847 57.205 56.400 -0.070 0.000 0.818 285 E CB -0.144 29.522 29.700 -0.056 0.000 0.758 285 E HN 0.335 nan 8.360 nan 0.000 0.467 286 T N -1.052 113.440 114.554 -0.103 0.000 2.782 286 T HA 0.277 4.625 4.350 -0.003 0.000 0.298 286 T C 0.680 175.318 174.700 -0.103 0.000 0.944 286 T CA -0.547 61.533 62.100 -0.032 0.000 1.001 286 T CB 1.410 70.233 68.868 -0.076 0.000 0.932 286 T HN -0.212 nan 8.240 nan 0.000 0.524 287 S N 2.656 118.317 115.700 -0.066 0.000 2.486 287 S HA 0.219 4.687 4.470 -0.003 0.000 0.220 287 S C -0.449 173.861 174.600 -0.483 0.000 1.011 287 S CA 0.095 58.072 58.200 -0.372 0.000 0.921 287 S CB -0.182 62.791 63.200 -0.378 0.000 0.785 287 S HN 0.836 nan 8.310 nan 0.000 0.517 288 Y N -0.582 119.956 120.300 0.396 0.000 2.534 288 Y HA 0.525 5.074 4.550 -0.003 0.000 0.345 288 Y C -0.598 175.627 175.900 0.542 0.000 1.031 288 Y CA -1.334 57.054 58.100 0.480 0.000 1.022 288 Y CB 1.267 39.903 38.460 0.293 0.000 1.292 288 Y HN -0.087 nan 8.280 nan 0.000 0.459 289 C N 3.487 123.110 119.300 0.537 0.000 2.609 289 C HA 0.730 5.188 4.460 -0.003 0.000 0.313 289 C C -0.542 174.517 174.990 0.115 0.000 1.175 289 C CA -1.031 58.196 59.018 0.348 0.000 1.434 289 C CB 0.565 28.523 27.740 0.362 0.000 2.005 289 C HN 0.661 nan 8.230 nan 0.000 0.471 290 I N 2.693 123.303 120.570 0.065 0.000 2.439 290 I HA 0.464 4.632 4.170 -0.003 0.000 0.285 290 I C -0.232 175.805 176.117 -0.133 0.000 1.021 290 I CA -0.399 60.880 61.300 -0.034 0.000 1.091 290 I CB 1.037 39.104 38.000 0.112 0.000 1.242 290 I HN 0.575 nan 8.210 nan 0.000 0.439 291 R N 5.514 125.904 120.500 -0.184 0.000 2.360 291 R HA 0.616 4.954 4.340 -0.003 0.000 0.318 291 R C -1.162 175.001 176.300 -0.228 0.000 0.950 291 R CA -0.731 55.256 56.100 -0.188 0.000 0.837 291 R CB 2.373 32.583 30.300 -0.150 0.000 1.165 291 R HN 0.316 nan 8.270 nan 0.000 0.458 292 V N 2.893 122.674 119.914 -0.222 0.000 2.370 292 V HA 0.309 4.428 4.120 -0.003 0.000 0.283 292 V C 0.029 175.855 176.094 -0.447 0.000 1.023 292 V CA -0.539 61.498 62.300 -0.438 0.000 0.857 292 V CB 1.751 33.259 31.823 -0.525 0.000 0.985 292 V HN 0.706 nan 8.190 nan 0.000 0.443 293 T N 5.093 119.344 114.554 -0.505 0.000 2.772 293 T HA 0.388 4.736 4.350 -0.003 0.000 0.288 293 T C -0.533 173.864 174.700 -0.505 0.000 0.994 293 T CA -0.274 61.618 62.100 -0.346 0.000 0.951 293 T CB 0.567 69.310 68.868 -0.208 0.000 0.933 293 T HN 0.568 nan 8.240 nan 0.000 0.447 294 W N 3.077 124.059 121.300 -0.530 0.000 2.365 294 W HA 0.554 5.212 4.660 -0.003 0.000 0.316 294 W C 0.581 176.743 176.519 -0.594 0.000 1.164 294 W CA -0.694 56.288 57.345 -0.605 0.000 1.204 294 W CB 1.260 30.170 29.460 -0.915 0.000 1.213 294 W HN 0.699 nan 8.180 nan 0.000 0.539 295 S N 2.220 117.862 115.700 -0.096 0.000 2.565 295 S HA 0.740 5.208 4.470 -0.003 0.000 0.269 295 S C -1.585 173.098 174.600 0.138 0.000 1.153 295 S CA -0.942 57.176 58.200 -0.136 0.000 0.835 295 S CB 1.812 64.918 63.200 -0.157 0.000 1.122 295 S HN 0.541 nan 8.310 nan 0.000 0.462 296 W N 0.560 121.883 121.300 0.038 0.000 3.167 296 W HA 0.818 5.477 4.660 -0.001 0.000 0.324 296 W C -1.632 174.932 176.519 0.074 0.000 1.230 296 W CA -0.742 56.643 57.345 0.066 0.000 1.184 296 W CB 1.055 30.647 29.460 0.220 0.000 1.414 296 W HN 0.777 nan 8.180 nan 0.000 0.551 297 N N 1.674 120.554 118.700 0.300 0.000 2.607 297 N HA 0.497 5.235 4.740 -0.003 0.000 0.271 297 N C -1.324 174.318 175.510 0.219 0.000 1.142 297 N CA -0.151 53.019 53.050 0.201 0.000 0.810 297 N CB 1.286 39.815 38.487 0.069 0.000 1.306 297 N HN 0.650 nan 8.380 nan 0.000 0.536 298 T N -1.664 113.074 114.554 0.307 0.000 2.916 298 T HA 0.560 4.908 4.350 -0.003 0.000 0.292 298 T C 1.345 176.155 174.700 0.184 0.000 1.064 298 T CA -0.496 61.751 62.100 0.245 0.000 1.011 298 T CB 1.362 70.446 68.868 0.360 0.000 1.152 298 T HN 0.195 nan 8.240 nan 0.000 0.510 299 G N -0.321 108.560 108.800 0.134 0.000 2.440 299 G HA2 0.249 4.207 3.960 -0.003 0.000 0.218 299 G HA3 0.249 4.207 3.960 -0.003 0.000 0.218 299 G C 0.381 175.342 174.900 0.102 0.000 1.154 299 G CA 1.204 46.364 45.100 0.099 0.000 0.767 299 G HN 0.907 nan 8.290 nan 0.000 0.552 300 V N -1.577 118.412 119.914 0.124 0.000 3.204 300 V HA 0.699 4.818 4.120 -0.003 0.000 0.298 300 V C -1.030 175.114 176.094 0.083 0.000 1.328 300 V CA -0.463 61.892 62.300 0.091 0.000 1.035 300 V CB 1.836 33.692 31.823 0.054 0.000 1.095 300 V HN 0.554 nan 8.190 nan 0.000 0.442 301 A N 4.574 127.394 122.820 -0.000 0.000 2.279 301 A HA 0.799 5.117 4.320 -0.003 0.000 0.303 301 A C -1.781 175.605 177.584 -0.330 0.000 1.108 301 A CA -1.254 50.715 52.037 -0.112 0.000 0.830 301 A CB 0.583 19.546 19.000 -0.061 0.000 1.106 301 A HN 0.727 nan 8.150 nan 0.000 0.493 302 P HA -0.116 nan 4.420 nan 0.000 0.218 302 P C 0.014 177.126 177.300 -0.313 0.000 1.152 302 P CA 1.551 64.157 63.100 -0.823 0.000 0.857 302 P CB 0.219 31.228 31.700 -1.151 0.000 0.787 303 E N -2.270 117.779 120.200 -0.252 0.000 2.401 303 E HA 0.324 4.672 4.350 -0.003 0.000 0.280 303 E C -0.920 175.603 176.600 -0.128 0.000 1.039 303 E CA -0.745 55.568 56.400 -0.145 0.000 0.814 303 E CB 2.415 32.030 29.700 -0.141 0.000 1.275 303 E HN -0.221 nan 8.360 nan 0.000 0.448 304 V N -1.017 118.843 119.914 -0.089 0.000 3.093 304 V HA 0.343 4.461 4.120 -0.003 0.000 0.320 304 V C 1.430 177.477 176.094 -0.078 0.000 1.093 304 V CA -0.709 61.540 62.300 -0.085 0.000 1.016 304 V CB 1.797 33.585 31.823 -0.059 0.000 1.096 304 V HN 0.661 nan 8.190 nan 0.000 0.452 305 Q N 1.052 120.806 119.800 -0.077 0.000 2.133 305 Q HA -0.209 4.129 4.340 -0.003 0.000 0.208 305 Q C 1.936 177.910 176.000 -0.044 0.000 0.991 305 Q CA 3.037 58.801 55.803 -0.065 0.000 0.867 305 Q CB -0.417 28.288 28.738 -0.055 0.000 0.911 305 Q HN 1.133 nan 8.270 nan 0.000 0.417 306 T N -2.914 111.618 114.554 -0.036 0.000 3.081 306 T HA 0.041 4.389 4.350 -0.003 0.000 0.255 306 T C 1.782 176.470 174.700 -0.020 0.000 1.113 306 T CA 0.855 62.940 62.100 -0.024 0.000 1.082 306 T CB -0.015 68.841 68.868 -0.019 0.000 0.939 306 T HN 0.270 nan 8.240 nan 0.000 0.506 307 S N 1.042 116.726 115.700 -0.026 0.000 2.492 307 S HA 0.548 5.016 4.470 -0.003 0.000 0.218 307 S C 1.180 175.773 174.600 -0.012 0.000 1.016 307 S CA -0.106 58.084 58.200 -0.018 0.000 0.916 307 S CB -0.385 62.802 63.200 -0.022 0.000 0.791 307 S HN 0.706 nan 8.310 nan 0.000 0.513 308 A N 2.020 124.825 122.820 -0.025 0.000 2.511 308 A HA 0.518 4.836 4.320 -0.003 0.000 0.242 308 A C 1.148 178.733 177.584 0.001 0.000 1.069 308 A CA 0.381 52.405 52.037 -0.021 0.000 0.763 308 A CB 0.112 19.076 19.000 -0.060 0.000 1.001 308 A HN 0.655 nan 8.150 nan 0.000 0.498 309 T N -0.936 113.636 114.554 0.029 0.000 3.364 309 T HA 0.367 4.715 4.350 -0.003 0.000 0.179 309 T C 0.398 175.125 174.700 0.046 0.000 0.939 309 T CA 0.685 62.804 62.100 0.033 0.000 1.094 309 T CB 0.054 68.943 68.868 0.035 0.000 1.532 309 T HN 0.547 nan 8.240 nan 0.000 0.346 310 T N 3.011 117.615 114.554 0.084 0.000 2.807 310 T HA 0.635 4.983 4.350 -0.003 0.000 0.279 310 T C -1.202 173.594 174.700 0.160 0.000 0.993 310 T CA -0.527 61.634 62.100 0.101 0.000 0.970 310 T CB 1.664 70.591 68.868 0.097 0.000 0.950 310 T HN 0.427 nan 8.240 nan 0.000 0.441 311 L N 5.769 127.047 121.223 0.092 0.000 2.385 311 L HA 0.434 4.772 4.340 -0.003 0.000 0.285 311 L C -0.792 176.200 176.870 0.203 0.000 1.125 311 L CA 0.037 54.904 54.840 0.045 0.000 0.890 311 L CB -0.569 41.339 42.059 -0.250 0.000 1.251 311 L HN 0.412 nan 8.230 nan 0.000 0.445 312 V N 3.839 123.932 119.914 0.299 0.000 2.459 312 V HA 0.556 4.674 4.120 -0.003 0.000 0.295 312 V C 0.380 176.657 176.094 0.305 0.000 1.029 312 V CA -0.464 61.997 62.300 0.268 0.000 0.874 312 V CB 1.975 33.921 31.823 0.205 0.000 0.985 312 V HN 0.816 nan 8.190 nan 0.000 0.438 313 T N 0.909 115.627 114.554 0.272 0.000 2.867 313 T HA 0.521 4.869 4.350 -0.003 0.000 0.282 313 T C 0.192 175.027 174.700 0.225 0.000 1.000 313 T CA -0.464 61.806 62.100 0.283 0.000 1.042 313 T CB 1.401 70.434 68.868 0.276 0.000 0.973 313 T HN 0.830 nan 8.240 nan 0.000 0.465 314 S N 2.853 118.672 115.700 0.197 0.000 2.568 314 S HA 0.289 4.757 4.470 -0.003 0.000 0.282 314 S C -2.598 172.046 174.600 0.073 0.000 1.338 314 S CA -1.051 57.200 58.200 0.086 0.000 1.045 314 S CB -0.546 62.773 63.200 0.199 0.000 0.873 314 S HN 0.615 nan 8.310 nan 0.000 0.516 315 P HA 0.173 nan 4.420 nan 0.000 0.264 315 P C -0.918 176.415 177.300 0.054 0.000 1.193 315 P CA -0.035 62.902 63.100 -0.270 0.000 0.763 315 P CB 0.028 31.242 31.700 -0.811 0.000 0.810 316 F N 3.782 123.743 119.950 0.017 0.000 2.415 316 F HA 0.402 4.927 4.527 -0.004 0.000 0.348 316 F C -0.273 175.617 175.800 0.149 0.000 1.119 316 F CA -0.198 57.871 58.000 0.115 0.000 1.069 316 F CB 0.868 39.952 39.000 0.141 0.000 1.124 316 F HN 0.086 nan 8.300 nan 0.000 0.472 317 T N 8.181 122.464 114.554 -0.452 0.000 2.771 317 T HA 0.569 4.917 4.350 -0.003 0.000 0.281 317 T C -0.859 173.380 174.700 -0.769 0.000 0.982 317 T CA -0.191 61.646 62.100 -0.438 0.000 0.978 317 T CB 0.425 69.208 68.868 -0.142 0.000 0.930 317 T HN 0.462 nan 8.240 nan 0.000 0.447 318 F N 0.719 120.169 119.950 -0.833 0.000 2.650 318 F HA 0.848 5.373 4.527 -0.004 0.000 0.320 318 F C -1.732 173.660 175.800 -0.680 0.000 1.091 318 F CA -1.736 55.891 58.000 -0.622 0.000 0.962 318 F CB 1.286 40.100 39.000 -0.310 0.000 1.363 318 F HN 0.400 nan 8.300 nan 0.000 0.482 319 Y N 0.601 120.940 120.300 0.065 0.000 2.499 319 Y HA 0.649 5.197 4.550 -0.003 0.000 0.347 319 Y C -0.998 174.991 175.900 0.148 0.000 0.987 319 Y CA -1.226 56.833 58.100 -0.069 0.000 1.044 319 Y CB 2.047 40.484 38.460 -0.037 0.000 1.245 319 Y HN 0.705 nan 8.280 nan 0.000 0.461 320 Y N -1.176 119.232 120.300 0.181 0.000 2.597 320 Y HA 0.696 5.244 4.550 -0.003 0.000 0.340 320 Y C -1.315 174.728 175.900 0.238 0.000 1.097 320 Y CA -2.168 56.068 58.100 0.227 0.000 1.037 320 Y CB 0.719 39.204 38.460 0.042 0.000 1.305 320 Y HN 0.484 nan 8.280 nan 0.000 0.463 321 I N 4.536 125.451 120.570 0.575 0.000 2.533 321 I HA 0.191 4.359 4.170 -0.003 0.000 0.284 321 I C 0.444 176.812 176.117 0.419 0.000 1.109 321 I CA -0.112 61.390 61.300 0.337 0.000 1.412 321 I CB 0.446 38.544 38.000 0.164 0.000 1.396 321 I HN 0.698 nan 8.210 nan 0.000 0.543 322 R N 4.879 125.507 120.500 0.213 0.000 2.404 322 R HA 0.389 4.727 4.340 -0.003 0.000 0.291 322 R C -0.270 176.094 176.300 0.107 0.000 1.025 322 R CA -0.805 55.406 56.100 0.185 0.000 0.991 322 R CB 1.102 31.413 30.300 0.019 0.000 1.053 322 R HN 0.452 nan 8.270 nan 0.000 0.479 323 E N 1.670 121.925 120.200 0.092 0.000 2.459 323 E HA -0.078 4.270 4.350 -0.003 0.000 0.264 323 E C -0.654 175.949 176.600 0.004 0.000 1.055 323 E CA 0.354 56.787 56.400 0.055 0.000 0.957 323 E CB 0.557 30.254 29.700 -0.004 0.000 0.952 323 E HN 0.458 nan 8.360 nan 0.000 0.448 324 D N 3.068 123.481 120.400 0.022 0.000 2.372 324 D HA 0.023 4.661 4.640 -0.003 0.000 0.243 324 D C -0.233 176.060 176.300 -0.011 0.000 1.121 324 D CA -0.170 53.828 54.000 -0.003 0.000 0.898 324 D CB 0.608 41.415 40.800 0.012 0.000 1.202 324 D HN 0.457 nan 8.370 nan 0.000 0.428 325 D N 0.000 120.380 120.400 -0.034 0.000 6.856 325 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 325 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 325 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 325 D HN 0.000 nan 8.370 nan 0.000 0.683