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 1tvy_1_B DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.861 176.870 -0.015 0.000 1.165 131 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 131 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 132 T N -0.287 114.260 114.554 -0.012 0.000 2.924 132 T HA 0.811 5.160 4.350 -0.001 0.000 0.291 132 T C -0.327 174.366 174.700 -0.012 0.000 1.045 132 T CA 0.309 62.402 62.100 -0.012 0.000 1.015 132 T CB 1.693 70.556 68.868 -0.007 0.000 1.103 132 T HN 0.886 nan 8.240 nan 0.000 0.496 133 A N 1.851 124.662 122.820 -0.015 0.000 2.587 133 A HA 0.277 4.597 4.320 -0.001 0.000 0.233 133 A C 0.899 178.480 177.584 -0.005 0.000 1.049 133 A CA -0.080 51.947 52.037 -0.017 0.000 0.754 133 A CB -0.890 18.097 19.000 -0.021 0.000 0.977 133 A HN 1.013 nan 8.150 nan 0.000 0.509 134 c N 4.460 123.061 118.600 0.000 0.000 2.676 134 c HA 0.388 4.958 4.570 -0.001 0.000 0.416 134 c C -0.917 173.185 174.090 0.020 0.000 1.299 134 c CA -0.532 55.807 56.329 0.017 0.000 2.048 134 c CB -0.454 42.076 42.510 0.034 0.000 2.713 134 c HN 0.832 nan 8.230 nan 0.000 0.624 135 P HA 0.040 nan 4.420 nan 0.000 0.271 135 P C 0.498 177.818 177.300 0.033 0.000 1.233 135 P CA 0.139 63.254 63.100 0.025 0.000 0.789 135 P CB 0.609 32.323 31.700 0.022 0.000 0.951 136 E N 0.159 120.381 120.200 0.037 0.000 2.051 136 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 136 E C 0.086 176.714 176.600 0.048 0.000 0.991 136 E CA 1.036 57.464 56.400 0.047 0.000 0.799 136 E CB 0.188 29.918 29.700 0.051 0.000 0.748 136 E HN 0.398 nan 8.360 nan 0.000 0.449 137 E N 1.210 121.433 120.200 0.040 0.000 2.129 137 E HA 0.118 4.467 4.350 -0.001 0.000 0.268 137 E C -1.181 175.422 176.600 0.005 0.000 0.900 137 E CA -0.248 56.168 56.400 0.028 0.000 0.755 137 E CB 1.738 31.470 29.700 0.053 0.000 1.117 137 E HN 0.045 nan 8.360 nan 0.000 0.410 138 S N 4.407 120.093 115.700 -0.022 0.000 2.537 138 S HA 0.067 4.536 4.470 -0.001 0.000 0.286 138 S C -1.172 173.410 174.600 -0.029 0.000 1.299 138 S CA -0.908 57.279 58.200 -0.021 0.000 1.067 138 S CB 0.536 63.716 63.200 -0.033 0.000 0.864 138 S HN 0.283 nan 8.310 nan 0.000 0.494 139 P HA -0.011 nan 4.420 nan 0.000 0.234 139 P C 1.051 178.343 177.300 -0.013 0.000 1.167 139 P CA 0.667 63.765 63.100 -0.003 0.000 0.763 139 P CB 0.042 31.745 31.700 0.006 0.000 0.835 140 L N -1.577 119.631 121.223 -0.025 0.000 2.341 140 L HA 0.034 4.374 4.340 -0.001 0.000 0.214 140 L C 0.921 177.759 176.870 -0.053 0.000 1.115 140 L CA -0.198 54.623 54.840 -0.032 0.000 0.820 140 L CB -0.721 41.321 42.059 -0.028 0.000 0.944 140 L HN -0.073 nan 8.230 nan 0.000 0.452 141 L N 0.644 121.812 121.223 -0.092 0.000 2.573 141 L HA -0.100 4.239 4.340 -0.001 0.000 0.290 141 L C 1.115 177.970 176.870 -0.026 0.000 1.247 141 L CA 0.802 55.560 54.840 -0.136 0.000 0.876 141 L CB 0.614 42.446 42.059 -0.378 0.000 1.123 141 L HN -0.003 nan 8.230 nan 0.000 0.505 142 V N -0.159 119.761 119.914 0.010 0.000 3.556 142 V HA 0.713 4.832 4.120 -0.001 0.000 0.287 142 V C 0.978 177.130 176.094 0.097 0.000 1.422 142 V CA 0.577 62.904 62.300 0.046 0.000 1.038 142 V CB -0.102 31.724 31.823 0.004 0.000 0.850 142 V HN 1.151 nan 8.190 nan 0.000 0.437 143 G N 1.598 110.513 108.800 0.192 0.000 2.496 143 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.243 143 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.243 143 G C -2.534 172.400 174.900 0.057 0.000 1.176 143 G CA -0.127 45.070 45.100 0.162 0.000 0.940 143 G HN 0.661 nan 8.290 nan 0.000 0.573 144 P HA 0.388 nan 4.420 nan 0.000 0.268 144 P C -0.427 176.848 177.300 -0.041 0.000 1.204 144 P CA 0.600 63.676 63.100 -0.040 0.000 0.768 144 P CB 0.552 32.214 31.700 -0.064 0.000 0.842 145 M N 2.315 121.879 119.600 -0.061 0.000 2.591 145 M HA 0.400 4.879 4.480 -0.001 0.000 0.306 145 M C -0.132 176.114 176.300 -0.090 0.000 1.190 145 M CA -1.010 54.251 55.300 -0.065 0.000 0.889 145 M CB 2.275 34.831 32.600 -0.072 0.000 1.728 145 M HN 0.113 nan 8.290 nan 0.000 0.458 146 L N 3.718 124.901 121.223 -0.066 0.000 2.278 146 L HA 0.387 4.726 4.340 -0.001 0.000 0.287 146 L C -0.812 175.974 176.870 -0.139 0.000 1.072 146 L CA -0.438 54.352 54.840 -0.083 0.000 0.819 146 L CB 0.357 42.393 42.059 -0.037 0.000 1.176 146 L HN 0.482 nan 8.230 nan 0.000 0.435 147 I N 3.954 124.350 120.570 -0.289 0.000 2.354 147 I HA 0.374 4.544 4.170 -0.001 0.000 0.286 147 I C 0.004 175.728 176.117 -0.655 0.000 1.007 147 I CA -0.293 60.630 61.300 -0.629 0.000 1.167 147 I CB 1.123 38.690 38.000 -0.722 0.000 1.320 147 I HN 0.662 nan 8.210 nan 0.000 0.458 148 E N 5.417 125.293 120.200 -0.540 0.000 2.343 148 E HA 0.519 4.868 4.350 -0.001 0.000 0.270 148 E C -1.284 174.941 176.600 -0.625 0.000 0.895 148 E CA -0.580 55.506 56.400 -0.524 0.000 0.767 148 E CB 2.428 32.049 29.700 -0.132 0.000 1.248 148 E HN 0.320 nan 8.360 nan 0.000 0.440 149 F N 2.144 122.052 119.950 -0.069 0.000 2.627 149 F HA 0.239 4.765 4.527 -0.001 0.000 0.329 149 F C 0.630 176.469 175.800 0.066 0.000 1.378 149 F CA -0.697 57.165 58.000 -0.230 0.000 1.134 149 F CB 0.336 38.992 39.000 -0.574 0.000 1.229 149 F HN 0.296 nan 8.300 nan 0.000 0.537 150 N N 0.724 119.563 118.700 0.231 0.000 2.365 150 N HA 0.248 4.988 4.740 -0.001 0.000 0.257 150 N C -0.670 174.925 175.510 0.143 0.000 1.287 150 N CA 0.047 53.199 53.050 0.170 0.000 0.882 150 N CB 0.267 38.811 38.487 0.094 0.000 1.250 150 N HN 0.335 nan 8.380 nan 0.000 0.507 151 I N 1.327 122.020 120.570 0.206 0.000 2.433 151 I HA 0.372 4.541 4.170 -0.001 0.000 0.292 151 I C -2.244 173.821 176.117 -0.086 0.000 1.001 151 I CA -2.134 59.178 61.300 0.020 0.000 1.119 151 I CB 2.594 40.522 38.000 -0.120 0.000 1.289 151 I HN -0.148 nan 8.210 nan 0.000 0.438 152 P HA 0.174 nan 4.420 nan 0.000 0.251 152 P C -0.292 176.859 177.300 -0.249 0.000 1.718 152 P CA -0.200 62.810 63.100 -0.150 0.000 1.119 152 P CB 0.460 32.112 31.700 -0.081 0.000 1.762 153 V N 3.629 123.296 119.914 -0.413 0.000 2.694 153 V HA -0.003 4.116 4.120 -0.001 0.000 0.306 153 V C 0.919 176.876 176.094 -0.229 0.000 1.054 153 V CA 0.755 62.795 62.300 -0.433 0.000 1.161 153 V CB 0.372 31.844 31.823 -0.585 0.000 0.916 153 V HN 0.550 nan 8.190 nan 0.000 0.490 154 D N 4.174 124.480 120.400 -0.155 0.000 2.469 154 D HA 0.262 4.901 4.640 -0.001 0.000 0.251 154 D C 0.822 177.102 176.300 -0.032 0.000 1.173 154 D CA -0.495 53.458 54.000 -0.079 0.000 0.882 154 D CB 1.587 42.350 40.800 -0.061 0.000 1.129 154 D HN 0.385 nan 8.370 nan 0.000 0.549 155 L N 2.895 124.108 121.223 -0.017 0.000 2.129 155 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 155 L C 1.926 178.809 176.870 0.022 0.000 1.087 155 L CA 1.132 55.986 54.840 0.023 0.000 0.757 155 L CB -0.186 41.891 42.059 0.031 0.000 0.896 155 L HN 0.237 nan 8.230 nan 0.000 0.434 156 K N 0.061 120.464 120.400 0.004 0.000 2.026 156 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 156 K C 1.868 178.470 176.600 0.004 0.000 1.048 156 K CA 1.090 57.379 56.287 0.003 0.000 0.929 156 K CB -0.487 32.011 32.500 -0.003 0.000 0.713 156 K HN 0.012 nan 8.250 nan 0.000 0.439 157 L N 0.139 121.364 121.223 0.004 0.000 2.042 157 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 157 L C 2.121 179.006 176.870 0.024 0.000 1.076 157 L CA 1.303 56.149 54.840 0.010 0.000 0.749 157 L CB -0.722 41.341 42.059 0.006 0.000 0.893 157 L HN -0.041 nan 8.230 nan 0.000 0.432 158 V N -0.622 119.319 119.914 0.045 0.000 2.343 158 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 158 V C 2.522 178.619 176.094 0.004 0.000 1.051 158 V CA 1.869 64.202 62.300 0.056 0.000 1.036 158 V CB -0.573 31.316 31.823 0.109 0.000 0.654 158 V HN 0.558 nan 8.190 nan 0.000 0.451 159 E N 0.085 120.285 120.200 0.001 0.000 2.051 159 E HA -0.320 4.029 4.350 -0.001 0.000 0.192 159 E C 2.332 178.914 176.600 -0.030 0.000 0.991 159 E CA 1.734 58.118 56.400 -0.027 0.000 0.799 159 E CB -0.173 29.520 29.700 -0.011 0.000 0.748 159 E HN 0.687 nan 8.360 nan 0.000 0.449 160 Q N 0.129 119.919 119.800 -0.015 0.000 2.096 160 Q HA -0.249 4.091 4.340 -0.001 0.000 0.204 160 Q C 1.951 177.938 176.000 -0.022 0.000 0.982 160 Q CA 1.880 57.674 55.803 -0.016 0.000 0.850 160 Q CB 0.009 28.742 28.738 -0.008 0.000 0.901 160 Q HN 0.410 nan 8.270 nan 0.000 0.422 161 Q N -0.406 119.380 119.800 -0.023 0.000 2.472 161 Q HA 0.044 4.383 4.340 -0.001 0.000 0.208 161 Q C -0.127 175.841 176.000 -0.054 0.000 0.958 161 Q CA 0.283 56.066 55.803 -0.034 0.000 0.932 161 Q CB 0.446 29.164 28.738 -0.032 0.000 1.007 161 Q HN 0.302 nan 8.270 nan 0.000 0.508 162 N N 0.618 119.281 118.700 -0.062 0.000 2.723 162 N HA 0.109 4.849 4.740 -0.001 0.000 0.290 162 N C -2.235 173.233 175.510 -0.070 0.000 1.882 162 N CA -0.780 52.219 53.050 -0.085 0.000 0.851 162 N CB 1.241 39.648 38.487 -0.133 0.000 1.234 162 N HN 0.091 nan 8.380 nan 0.000 0.491 163 P HA -0.147 nan 4.420 nan 0.000 0.219 163 P C 0.760 178.058 177.300 -0.003 0.000 1.146 163 P CA 1.178 64.264 63.100 -0.022 0.000 0.808 163 P CB 0.457 32.148 31.700 -0.014 0.000 0.779 164 K N -0.530 119.887 120.400 0.029 0.000 2.418 164 K HA 0.108 4.427 4.320 -0.001 0.000 0.195 164 K C 0.580 177.266 176.600 0.144 0.000 1.035 164 K CA 0.054 56.407 56.287 0.110 0.000 1.003 164 K CB 0.014 32.663 32.500 0.249 0.000 0.793 164 K HN 0.025 nan 8.250 nan 0.000 0.494 165 V N 3.194 123.132 119.914 0.040 0.000 2.470 165 V HA 0.016 4.136 4.120 -0.001 0.000 0.276 165 V C 0.245 176.310 176.094 -0.048 0.000 1.040 165 V CA -0.027 62.264 62.300 -0.016 0.000 1.008 165 V CB 0.596 32.297 31.823 -0.204 0.000 0.990 165 V HN 0.179 nan 8.190 nan 0.000 0.477 166 K N 3.920 124.288 120.400 -0.054 0.000 2.148 166 K HA 0.476 4.795 4.320 -0.001 0.000 0.239 166 K C -0.147 176.410 176.600 -0.072 0.000 1.018 166 K CA -0.928 55.318 56.287 -0.069 0.000 0.923 166 K CB 0.594 33.041 32.500 -0.089 0.000 1.117 166 K HN 0.358 nan 8.250 nan 0.000 0.477 167 L N 1.868 123.048 121.223 -0.071 0.000 2.615 167 L HA -0.115 4.224 4.340 -0.001 0.000 0.284 167 L C 0.969 177.785 176.870 -0.090 0.000 1.237 167 L CA 1.981 56.775 54.840 -0.076 0.000 0.905 167 L CB -0.537 41.475 42.059 -0.078 0.000 1.149 167 L HN 1.050 nan 8.230 nan 0.000 0.499 168 G N 2.933 111.674 108.800 -0.098 0.000 2.132 168 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.234 168 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.234 168 G C 0.872 175.739 174.900 -0.054 0.000 0.989 168 G CA 0.224 45.247 45.100 -0.128 0.000 0.676 168 G HN 1.706 nan 8.290 nan 0.000 0.522 169 G N -1.066 107.759 108.800 0.043 0.000 2.305 169 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.287 169 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.287 169 G C 0.347 175.318 174.900 0.118 0.000 1.036 169 G CA 0.900 46.130 45.100 0.217 0.000 0.887 169 G HN 0.805 nan 8.290 nan 0.000 0.505 170 R N -0.859 119.609 120.500 -0.053 0.000 2.368 170 R HA 0.660 4.999 4.340 -0.001 0.000 0.302 170 R C -0.750 175.416 176.300 -0.223 0.000 1.002 170 R CA -0.725 55.271 56.100 -0.174 0.000 0.929 170 R CB 1.456 31.649 30.300 -0.179 0.000 1.073 170 R HN 0.429 nan 8.270 nan 0.000 0.464 171 Y N -0.108 119.847 120.300 -0.575 0.000 2.513 171 Y HA 0.363 4.913 4.550 -0.001 0.000 0.340 171 Y C -1.338 174.357 175.900 -0.342 0.000 1.055 171 Y CA -0.345 57.468 58.100 -0.478 0.000 1.020 171 Y CB 2.295 40.404 38.460 -0.586 0.000 1.301 171 Y HN 0.503 nan 8.280 nan 0.000 0.453 172 T N 7.452 121.326 114.554 -1.133 0.000 2.991 172 T HA 0.386 4.736 4.350 -0.001 0.000 0.303 172 T C -2.939 171.179 174.700 -0.970 0.000 1.015 172 T CA -1.340 60.298 62.100 -0.769 0.000 1.007 172 T CB 1.876 70.501 68.868 -0.406 0.000 1.034 172 T HN 0.365 nan 8.240 nan 0.000 0.446 173 P HA 0.141 nan 4.420 nan 0.000 0.266 173 P C 0.670 177.861 177.300 -0.181 0.000 1.193 173 P CA -0.110 62.852 63.100 -0.230 0.000 0.770 173 P CB 0.563 32.257 31.700 -0.009 0.000 0.836 174 M N 1.663 121.212 119.600 -0.086 0.000 2.534 174 M HA -0.022 4.458 4.480 -0.001 0.000 0.263 174 M C 0.076 176.357 176.300 -0.032 0.000 1.152 174 M CA 1.428 56.689 55.300 -0.064 0.000 1.145 174 M CB 0.259 32.840 32.600 -0.033 0.000 1.333 174 M HN 0.165 nan 8.290 nan 0.000 0.477 175 D N 0.179 120.574 120.400 -0.008 0.000 2.360 175 D HA 0.132 4.772 4.640 -0.001 0.000 0.210 175 D C 0.337 176.635 176.300 -0.003 0.000 1.047 175 D CA 0.291 54.289 54.000 -0.002 0.000 0.854 175 D CB 0.255 41.062 40.800 0.011 0.000 0.936 175 D HN 0.463 nan 8.370 nan 0.000 0.514 176 c N -1.517 117.079 118.600 -0.006 0.000 3.336 176 c HA 0.636 5.205 4.570 -0.001 0.000 0.339 176 c C -1.063 173.018 174.090 -0.015 0.000 1.468 176 c CA -1.144 55.181 56.329 -0.006 0.000 1.287 176 c CB 1.121 43.635 42.510 0.007 0.000 1.682 176 c HN -0.098 nan 8.230 nan 0.000 0.451 177 I N 2.642 123.202 120.570 -0.017 0.000 2.362 177 I HA 0.406 4.575 4.170 -0.001 0.000 0.289 177 I C 0.452 176.553 176.117 -0.028 0.000 0.994 177 I CA 0.551 61.835 61.300 -0.027 0.000 1.158 177 I CB 1.468 39.448 38.000 -0.034 0.000 1.315 177 I HN 0.899 nan 8.210 nan 0.000 0.451 178 S N 8.603 124.292 115.700 -0.019 0.000 2.513 178 S HA 0.415 4.884 4.470 -0.001 0.000 0.276 178 S C -1.113 173.426 174.600 -0.103 0.000 1.254 178 S CA -1.122 57.068 58.200 -0.016 0.000 1.053 178 S CB 0.957 64.196 63.200 0.066 0.000 0.958 178 S HN 0.484 nan 8.310 nan 0.000 0.491 179 P HA 0.064 nan 4.420 nan 0.000 0.241 179 P C -0.576 176.424 177.300 -0.500 0.000 1.191 179 P CA 0.408 63.265 63.100 -0.406 0.000 0.771 179 P CB 0.022 31.415 31.700 -0.512 0.000 0.929 180 H N 0.746 119.828 119.070 0.019 0.000 2.511 180 H HA 0.379 4.934 4.556 -0.001 0.000 0.328 180 H C -0.082 175.298 175.328 0.086 0.000 1.044 180 H CA -0.626 55.442 56.048 0.034 0.000 1.212 180 H CB 1.531 31.302 29.762 0.016 0.000 1.428 180 H HN -0.005 nan 8.280 nan 0.000 0.483 181 K N 3.040 123.551 120.400 0.185 0.000 2.299 181 K HA 0.357 4.676 4.320 -0.001 0.000 0.268 181 K C -0.544 176.253 176.600 0.329 0.000 1.075 181 K CA -0.511 55.929 56.287 0.255 0.000 0.936 181 K CB 1.422 34.004 32.500 0.137 0.000 1.228 181 K HN 0.233 nan 8.250 nan 0.000 0.454 182 V N 2.175 122.311 119.914 0.369 0.000 2.394 182 V HA 0.457 4.577 4.120 -0.001 0.000 0.282 182 V C 0.002 176.138 176.094 0.069 0.000 1.031 182 V CA -1.022 61.387 62.300 0.182 0.000 0.881 182 V CB 1.316 33.244 31.823 0.175 0.000 0.982 182 V HN 0.775 nan 8.190 nan 0.000 0.451 183 A N 6.477 128.987 122.820 -0.516 0.000 2.258 183 A HA 0.778 5.097 4.320 -0.001 0.000 0.316 183 A C -0.419 176.985 177.584 -0.300 0.000 1.279 183 A CA -0.450 51.130 52.037 -0.762 0.000 0.876 183 A CB 0.189 18.273 19.000 -1.526 0.000 1.170 183 A HN 0.815 nan 8.150 nan 0.000 0.520 184 I N 3.781 124.349 120.570 -0.003 0.000 2.304 184 I HA 0.266 4.435 4.170 -0.001 0.000 0.291 184 I C -0.518 175.622 176.117 0.038 0.000 1.018 184 I CA -0.021 61.305 61.300 0.043 0.000 1.260 184 I CB 0.974 39.105 38.000 0.217 0.000 1.390 184 I HN 0.499 nan 8.210 nan 0.000 0.475 185 I N 7.680 128.220 120.570 -0.049 0.000 2.339 185 I HA 0.401 4.570 4.170 -0.001 0.000 0.290 185 I C -0.310 175.840 176.117 0.055 0.000 0.994 185 I CA -0.400 60.915 61.300 0.026 0.000 1.191 185 I CB 1.421 39.440 38.000 0.032 0.000 1.343 185 I HN 0.396 nan 8.210 nan 0.000 0.458 186 I N 8.555 129.130 120.570 0.009 0.000 2.382 186 I HA 0.322 4.492 4.170 -0.001 0.000 0.285 186 I C -2.254 173.933 176.117 0.118 0.000 1.007 186 I CA -2.058 59.229 61.300 -0.022 0.000 1.142 186 I CB 1.697 39.533 38.000 -0.273 0.000 1.289 186 I HN 0.275 nan 8.210 nan 0.000 0.453 187 P HA 0.164 nan 4.420 nan 0.000 0.271 187 P C -1.090 176.478 177.300 0.447 0.000 1.216 187 P CA 0.172 63.450 63.100 0.297 0.000 0.776 187 P CB 1.006 32.890 31.700 0.307 0.000 0.881 188 F N 2.573 122.704 119.950 0.302 0.000 2.641 188 F HA 0.608 5.135 4.527 -0.001 0.000 0.308 188 F C -1.126 174.862 175.800 0.312 0.000 1.105 188 F CA -0.752 57.387 58.000 0.232 0.000 0.964 188 F CB 2.155 41.211 39.000 0.093 0.000 1.294 188 F HN 0.292 nan 8.300 nan 0.000 0.442 189 R N 5.024 125.183 120.500 -0.570 0.000 2.937 189 R HA 0.161 4.500 4.340 -0.001 0.000 0.273 189 R C -0.963 174.892 176.300 -0.742 0.000 1.176 189 R CA -0.154 55.694 56.100 -0.421 0.000 1.132 189 R CB 1.055 31.419 30.300 0.107 0.000 1.270 189 R HN 1.037 nan 8.270 nan 0.000 0.425 190 N N 2.988 121.268 118.700 -0.700 0.000 2.725 190 N HA -0.178 4.561 4.740 -0.001 0.000 0.251 190 N C -0.699 174.466 175.510 -0.574 0.000 1.031 190 N CA 0.452 53.228 53.050 -0.457 0.000 0.720 190 N CB 0.049 38.382 38.487 -0.257 0.000 0.930 190 N HN 0.551 nan 8.380 nan 0.000 0.543 191 R N 0.850 120.833 120.500 -0.862 0.000 2.727 191 R HA 0.074 4.413 4.340 -0.001 0.000 0.410 191 R C 1.105 177.421 176.300 0.028 0.000 1.101 191 R CA -0.313 55.501 56.100 -0.477 0.000 1.045 191 R CB 0.457 30.496 30.300 -0.434 0.000 1.380 191 R HN 0.373 nan 8.270 nan 0.000 0.587 192 Q N 1.275 121.152 119.800 0.128 0.000 2.096 192 Q HA -0.158 4.181 4.340 -0.001 0.000 0.204 192 Q C 1.362 177.429 176.000 0.112 0.000 0.982 192 Q CA 1.849 57.789 55.803 0.228 0.000 0.850 192 Q CB 0.307 29.138 28.738 0.155 0.000 0.901 192 Q HN 0.154 nan 8.270 nan 0.000 0.422 193 E N -0.709 119.511 120.200 0.034 0.000 2.077 193 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 193 E C 2.015 178.773 176.600 0.265 0.000 0.989 193 E CA 1.244 57.691 56.400 0.079 0.000 0.800 193 E CB -0.383 29.348 29.700 0.051 0.000 0.746 193 E HN 0.545 nan 8.360 nan 0.000 0.452 194 H N 0.752 119.900 119.070 0.131 0.000 2.321 194 H HA -0.024 4.532 4.556 -0.001 0.000 0.300 194 H C 2.260 177.744 175.328 0.260 0.000 1.087 194 H CA 0.631 56.785 56.048 0.177 0.000 1.319 194 H CB -0.674 29.114 29.762 0.044 0.000 1.379 194 H HN 0.077 nan 8.280 nan 0.000 0.501 195 L N 0.785 122.206 121.223 0.330 0.000 2.013 195 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 195 L C 2.142 179.140 176.870 0.214 0.000 1.073 195 L CA 1.676 56.638 54.840 0.203 0.000 0.753 195 L CB -0.222 41.848 42.059 0.019 0.000 0.890 195 L HN 0.282 nan 8.230 nan 0.000 0.432 196 K N -0.907 119.577 120.400 0.140 0.000 2.044 196 K HA -0.256 4.063 4.320 -0.001 0.000 0.210 196 K C 1.968 178.657 176.600 0.148 0.000 1.049 196 K CA 1.984 58.312 56.287 0.067 0.000 0.927 196 K CB -0.472 31.985 32.500 -0.071 0.000 0.713 196 K HN 0.358 nan 8.250 nan 0.000 0.443 197 Y N -0.675 119.781 120.300 0.260 0.000 2.200 197 Y HA -0.256 4.293 4.550 -0.001 0.000 0.290 197 Y C 2.412 178.591 175.900 0.465 0.000 1.137 197 Y CA 1.029 59.352 58.100 0.371 0.000 1.163 197 Y CB -0.230 38.504 38.460 0.456 0.000 0.988 197 Y HN 0.239 nan 8.280 nan 0.000 0.518 198 W N 0.653 122.184 121.300 0.385 0.000 2.335 198 W HA -0.253 4.406 4.660 -0.001 0.000 0.311 198 W C 1.790 178.407 176.519 0.164 0.000 1.213 198 W CA 1.887 59.383 57.345 0.252 0.000 1.274 198 W CB -0.400 29.142 29.460 0.138 0.000 1.148 198 W HN -0.030 nan 8.180 nan 0.000 0.498 199 L N -0.876 120.664 121.223 0.528 0.000 2.056 199 L HA -0.250 4.090 4.340 -0.001 0.000 0.207 199 L C 2.425 179.429 176.870 0.223 0.000 1.078 199 L CA 1.620 56.695 54.840 0.393 0.000 0.749 199 L CB -1.436 40.858 42.059 0.393 0.000 0.901 199 L HN 0.077 nan 8.230 nan 0.000 0.433 200 Y N -0.169 120.173 120.300 0.069 0.000 2.114 200 Y HA -0.341 4.209 4.550 -0.001 0.000 0.282 200 Y C 2.303 178.092 175.900 -0.186 0.000 1.165 200 Y CA 1.712 59.757 58.100 -0.091 0.000 1.148 200 Y CB -0.459 37.882 38.460 -0.199 0.000 0.972 200 Y HN 0.059 nan 8.280 nan 0.000 0.504 201 Y N -1.683 118.555 120.300 -0.104 0.000 2.262 201 Y HA -0.120 4.429 4.550 -0.001 0.000 0.295 201 Y C 2.325 177.955 175.900 -0.449 0.000 1.121 201 Y CA 0.373 58.287 58.100 -0.311 0.000 1.144 201 Y CB -0.130 38.238 38.460 -0.154 0.000 1.043 201 Y HN 0.052 nan 8.280 nan 0.000 0.528 202 L N -0.489 120.432 121.223 -0.503 0.000 2.093 202 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 202 L C 2.250 178.768 176.870 -0.587 0.000 1.085 202 L CA 1.778 56.131 54.840 -0.812 0.000 0.755 202 L CB -1.380 39.674 42.059 -1.674 0.000 0.904 202 L HN 0.400 nan 8.230 nan 0.000 0.435 203 H N 0.082 118.958 119.070 -0.324 0.000 2.319 203 H HA -0.115 4.440 4.556 -0.001 0.000 0.297 203 H C -0.315 174.885 175.328 -0.213 0.000 1.097 203 H CA 1.847 57.797 56.048 -0.163 0.000 1.285 203 H CB -1.410 28.338 29.762 -0.024 0.000 1.368 203 H HN 0.259 nan 8.280 nan 0.000 0.495 204 P HA -0.075 nan 4.420 nan 0.000 0.219 204 P C 1.808 178.989 177.300 -0.199 0.000 1.150 204 P CA 0.989 63.990 63.100 -0.164 0.000 0.814 204 P CB -0.081 31.504 31.700 -0.191 0.000 0.787 205 I N -1.250 119.167 120.570 -0.255 0.000 2.179 205 I HA -0.220 3.950 4.170 -0.001 0.000 0.242 205 I C 2.190 178.125 176.117 -0.304 0.000 1.088 205 I CA 1.358 62.489 61.300 -0.281 0.000 1.357 205 I CB -0.651 37.129 38.000 -0.366 0.000 1.051 205 I HN -0.119 nan 8.210 nan 0.000 0.409 206 L N -0.044 120.933 121.223 -0.410 0.000 2.131 206 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 206 L C 2.560 179.333 176.870 -0.163 0.000 1.092 206 L CA 1.361 55.933 54.840 -0.447 0.000 0.759 206 L CB -0.549 40.901 42.059 -1.015 0.000 0.903 206 L HN 0.322 nan 8.230 nan 0.000 0.435 207 Q N -0.504 119.196 119.800 -0.166 0.000 2.083 207 Q HA -0.121 4.219 4.340 -0.001 0.000 0.198 207 Q C 2.339 178.285 176.000 -0.090 0.000 0.969 207 Q CA 1.016 56.674 55.803 -0.242 0.000 0.838 207 Q CB 0.001 28.430 28.738 -0.515 0.000 0.900 207 Q HN 0.387 nan 8.270 nan 0.000 0.436 208 R N 0.519 120.951 120.500 -0.113 0.000 2.152 208 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 208 R C 1.738 178.008 176.300 -0.051 0.000 1.117 208 R CA 1.002 57.056 56.100 -0.077 0.000 0.981 208 R CB -0.003 30.235 30.300 -0.102 0.000 0.870 208 R HN 0.392 nan 8.270 nan 0.000 0.451 209 Q N 0.353 120.123 119.800 -0.050 0.000 2.444 209 Q HA -0.028 4.311 4.340 -0.001 0.000 0.206 209 Q C -0.249 175.791 176.000 0.067 0.000 0.948 209 Q CA 0.078 55.873 55.803 -0.015 0.000 0.946 209 Q CB 0.360 29.079 28.738 -0.032 0.000 1.027 209 Q HN 0.246 nan 8.270 nan 0.000 0.513 210 Q N 0.224 120.101 119.800 0.128 0.000 2.463 210 Q HA -0.191 4.148 4.340 -0.001 0.000 0.299 210 Q C -0.996 175.145 176.000 0.236 0.000 1.353 210 Q CA 0.294 56.217 55.803 0.200 0.000 0.828 210 Q CB -1.779 27.032 28.738 0.121 0.000 1.157 210 Q HN 0.407 nan 8.270 nan 0.000 0.436 211 L N -0.131 121.290 121.223 0.330 0.000 2.344 211 L HA 0.463 4.802 4.340 -0.001 0.000 0.272 211 L C 0.428 177.550 176.870 0.419 0.000 1.035 211 L CA -0.855 54.196 54.840 0.352 0.000 0.807 211 L CB 0.989 43.248 42.059 0.333 0.000 1.237 211 L HN -0.013 nan 8.230 nan 0.000 0.442 212 D N 1.572 122.148 120.400 0.294 0.000 2.485 212 D HA 0.256 4.896 4.640 -0.001 0.000 0.221 212 D C -1.017 175.455 176.300 0.287 0.000 1.112 212 D CA -0.130 53.971 54.000 0.169 0.000 0.911 212 D CB 0.085 40.953 40.800 0.112 0.000 1.019 212 D HN 0.292 nan 8.370 nan 0.000 0.516 213 Y N 0.647 121.075 120.300 0.212 0.000 2.630 213 Y HA 0.877 5.427 4.550 -0.001 0.000 0.337 213 Y C -0.185 175.874 175.900 0.265 0.000 1.051 213 Y CA -1.412 56.844 58.100 0.261 0.000 1.121 213 Y CB 1.432 40.027 38.460 0.224 0.000 1.299 213 Y HN 0.188 nan 8.280 nan 0.000 0.498 214 G N 1.918 111.004 108.800 0.477 0.000 2.682 214 G HA2 0.607 4.567 3.960 -0.001 0.000 0.300 214 G HA3 0.607 4.567 3.960 -0.001 0.000 0.300 214 G C -1.984 173.089 174.900 0.287 0.000 1.391 214 G CA -0.947 44.343 45.100 0.317 0.000 0.990 214 G HN 0.544 nan 8.290 nan 0.000 0.501 215 I N 1.206 121.832 120.570 0.095 0.000 2.377 215 I HA 0.416 4.586 4.170 -0.001 0.000 0.293 215 I C -1.126 174.840 176.117 -0.251 0.000 0.987 215 I CA -1.364 59.986 61.300 0.083 0.000 1.185 215 I CB 1.034 39.182 38.000 0.247 0.000 1.341 215 I HN 0.374 nan 8.210 nan 0.000 0.455 216 Y N 4.623 124.947 120.300 0.040 0.000 2.326 216 Y HA 0.432 4.982 4.550 -0.001 0.000 0.329 216 Y C -0.007 175.887 175.900 -0.010 0.000 0.973 216 Y CA -0.896 57.227 58.100 0.039 0.000 1.162 216 Y CB 2.036 40.498 38.460 0.003 0.000 1.147 216 Y HN 0.185 nan 8.280 nan 0.000 0.456 217 V N 5.748 125.739 119.914 0.130 0.000 2.333 217 V HA 0.284 4.403 4.120 -0.001 0.000 0.274 217 V C -0.218 175.927 176.094 0.086 0.000 1.028 217 V CA -0.621 61.679 62.300 0.000 0.000 0.851 217 V CB 0.647 32.346 31.823 -0.207 0.000 1.000 217 V HN 0.501 nan 8.190 nan 0.000 0.456 218 I N 4.501 125.147 120.570 0.125 0.000 2.269 218 I HA 0.247 4.416 4.170 -0.001 0.000 0.293 218 I C 0.358 176.607 176.117 0.219 0.000 1.106 218 I CA -0.205 61.179 61.300 0.140 0.000 1.248 218 I CB 0.182 38.239 38.000 0.095 0.000 1.444 218 I HN 0.565 nan 8.210 nan 0.000 0.497 219 N N 5.574 124.419 118.700 0.242 0.000 2.408 219 N HA 0.053 4.792 4.740 -0.001 0.000 0.257 219 N C -0.104 175.563 175.510 0.261 0.000 1.064 219 N CA -0.168 53.112 53.050 0.384 0.000 0.952 219 N CB 0.821 39.536 38.487 0.380 0.000 1.093 219 N HN 0.505 nan 8.380 nan 0.000 0.490 220 Q N 2.919 122.872 119.800 0.255 0.000 2.293 220 Q HA 0.354 4.694 4.340 -0.001 0.000 0.263 220 Q C -0.537 175.571 176.000 0.180 0.000 1.002 220 Q CA -0.663 55.234 55.803 0.158 0.000 0.910 220 Q CB 0.540 29.329 28.738 0.084 0.000 1.185 220 Q HN 0.746 nan 8.270 nan 0.000 0.401 221 A N 3.451 126.362 122.820 0.152 0.000 2.351 221 A HA 0.684 5.003 4.320 -0.001 0.000 0.257 221 A C 0.539 178.201 177.584 0.130 0.000 1.087 221 A CA 0.548 52.669 52.037 0.140 0.000 0.798 221 A CB 0.118 19.193 19.000 0.126 0.000 1.033 221 A HN 1.137 nan 8.150 nan 0.000 0.488 222 G N 0.392 109.260 108.800 0.113 0.000 2.760 222 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.246 222 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.246 222 G C -0.226 174.738 174.900 0.106 0.000 1.359 222 G CA 0.097 45.257 45.100 0.100 0.000 0.861 222 G HN 0.926 nan 8.290 nan 0.000 0.541 223 E N -0.285 119.969 120.200 0.090 0.000 2.734 223 E HA 0.251 4.600 4.350 -0.001 0.000 0.211 223 E C 1.136 177.793 176.600 0.094 0.000 0.991 223 E CA 0.528 56.981 56.400 0.088 0.000 1.065 223 E CB 0.493 30.229 29.700 0.061 0.000 1.047 223 E HN 0.838 nan 8.360 nan 0.000 0.470 224 S N 0.008 115.772 115.700 0.107 0.000 2.694 224 S HA 0.438 4.907 4.470 -0.001 0.000 0.278 224 S C 0.553 175.258 174.600 0.174 0.000 1.152 224 S CA -0.810 57.448 58.200 0.097 0.000 1.010 224 S CB 0.897 64.124 63.200 0.045 0.000 1.104 224 S HN 0.045 nan 8.310 nan 0.000 0.547 225 M N 1.451 121.155 119.600 0.174 0.000 2.255 225 M HA 0.208 4.687 4.480 -0.001 0.000 0.356 225 M C -0.514 176.065 176.300 0.465 0.000 1.338 225 M CA -0.220 55.265 55.300 0.307 0.000 0.962 225 M CB -0.837 31.943 32.600 0.299 0.000 1.877 225 M HN 0.598 nan 8.290 nan 0.000 0.463 226 F N 4.329 124.432 119.950 0.255 0.000 2.450 226 F HA 0.218 4.744 4.527 -0.001 0.000 0.339 226 F C 0.412 176.321 175.800 0.182 0.000 1.146 226 F CA 0.298 58.416 58.000 0.197 0.000 1.267 226 F CB 0.357 39.434 39.000 0.129 0.000 1.178 226 F HN 0.674 nan 8.300 nan 0.000 0.585 227 N N 4.302 122.674 118.700 -0.547 0.000 2.675 227 N HA 0.178 4.917 4.740 -0.001 0.000 0.254 227 N C 0.779 175.930 175.510 -0.598 0.000 1.224 227 N CA -0.536 52.203 53.050 -0.518 0.000 0.777 227 N CB 0.510 38.466 38.487 -0.885 0.000 1.256 227 N HN 0.754 nan 8.380 nan 0.000 0.531 228 R N 2.517 122.849 120.500 -0.280 0.000 2.097 228 R HA -0.186 4.153 4.340 -0.001 0.000 0.236 228 R C 1.768 177.985 176.300 -0.138 0.000 1.135 228 R CA 2.447 58.492 56.100 -0.092 0.000 0.934 228 R CB -0.264 30.107 30.300 0.119 0.000 0.846 228 R HN 0.548 nan 8.270 nan 0.000 0.431 229 A N 0.866 123.583 122.820 -0.172 0.000 1.940 229 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 229 A C 2.155 179.691 177.584 -0.079 0.000 1.176 229 A CA 1.821 53.781 52.037 -0.128 0.000 0.631 229 A CB -0.562 18.305 19.000 -0.222 0.000 0.814 229 A HN 0.495 nan 8.150 nan 0.000 0.446 230 K N -1.014 119.260 120.400 -0.210 0.000 2.097 230 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 230 K C 1.699 178.209 176.600 -0.150 0.000 1.050 230 K CA 0.955 57.128 56.287 -0.191 0.000 0.938 230 K CB -0.194 32.115 32.500 -0.318 0.000 0.718 230 K HN 0.290 nan 8.250 nan 0.000 0.442 231 L N 1.336 122.450 121.223 -0.180 0.000 2.083 231 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 231 L C 2.008 178.875 176.870 -0.006 0.000 1.083 231 L CA 1.478 56.244 54.840 -0.124 0.000 0.752 231 L CB -0.649 41.319 42.059 -0.152 0.000 0.899 231 L HN 0.236 nan 8.230 nan 0.000 0.433 232 L N -1.035 120.236 121.223 0.080 0.000 2.093 232 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 232 L C 2.248 179.232 176.870 0.189 0.000 1.085 232 L CA 0.755 55.737 54.840 0.238 0.000 0.755 232 L CB -0.643 41.604 42.059 0.312 0.000 0.904 232 L HN 0.316 nan 8.230 nan 0.000 0.435 233 N N 0.040 118.800 118.700 0.100 0.000 2.120 233 N HA -0.142 4.598 4.740 -0.001 0.000 0.188 233 N C 1.945 177.483 175.510 0.047 0.000 1.024 233 N CA 1.193 54.304 53.050 0.101 0.000 0.852 233 N CB -0.491 38.018 38.487 0.038 0.000 1.003 233 N HN 0.082 nan 8.380 nan 0.000 0.424 234 V N 0.966 120.801 119.914 -0.133 0.000 2.287 234 V HA -0.196 3.924 4.120 -0.001 0.000 0.248 234 V C 2.432 178.428 176.094 -0.163 0.000 1.053 234 V CA 2.097 64.163 62.300 -0.389 0.000 1.027 234 V CB -1.288 30.190 31.823 -0.575 0.000 0.646 234 V HN 0.367 nan 8.190 nan 0.000 0.447 235 G N -0.962 107.813 108.800 -0.042 0.000 2.442 235 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.219 235 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.219 235 G C 1.534 176.395 174.900 -0.064 0.000 1.141 235 G CA 1.086 46.173 45.100 -0.022 0.000 0.763 235 G HN 0.509 nan 8.290 nan 0.000 0.554 236 F N 1.611 121.449 119.950 -0.187 0.000 2.075 236 F HA 0.004 4.530 4.527 -0.001 0.000 0.297 236 F C 2.710 178.371 175.800 -0.232 0.000 1.113 236 F CA 2.006 59.762 58.000 -0.407 0.000 1.218 236 F CB -0.159 38.422 39.000 -0.699 0.000 0.984 236 F HN 0.008 nan 8.300 nan 0.000 0.472 237 K N -0.045 120.330 120.400 -0.041 0.000 2.002 237 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 237 K C 1.967 178.527 176.600 -0.066 0.000 1.048 237 K CA 1.666 57.923 56.287 -0.050 0.000 0.930 237 K CB -0.398 32.226 32.500 0.207 0.000 0.714 237 K HN 0.304 nan 8.250 nan 0.000 0.438 238 E N 0.640 120.823 120.200 -0.028 0.000 2.110 238 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 238 E C 2.029 178.560 176.600 -0.115 0.000 0.988 238 E CA 1.045 57.441 56.400 -0.007 0.000 0.804 238 E CB -0.206 29.512 29.700 0.029 0.000 0.745 238 E HN 0.304 nan 8.360 nan 0.000 0.458 239 A N 1.265 123.890 122.820 -0.326 0.000 1.933 239 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 239 A C 2.362 179.932 177.584 -0.025 0.000 1.175 239 A CA 0.958 52.673 52.037 -0.536 0.000 0.628 239 A CB -0.699 17.800 19.000 -0.835 0.000 0.814 239 A HN 0.184 nan 8.150 nan 0.000 0.444 240 L N -0.779 120.412 121.223 -0.053 0.000 2.191 240 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 240 L C 2.298 179.189 176.870 0.035 0.000 1.103 240 L CA 1.416 56.261 54.840 0.009 0.000 0.769 240 L CB -0.330 41.611 42.059 -0.197 0.000 0.908 240 L HN 0.375 nan 8.230 nan 0.000 0.438 241 K N -0.557 119.862 120.400 0.031 0.000 2.365 241 K HA -0.121 4.198 4.320 -0.001 0.000 0.199 241 K C 1.221 177.878 176.600 0.095 0.000 1.045 241 K CA 0.826 57.146 56.287 0.054 0.000 0.962 241 K CB 0.028 32.563 32.500 0.059 0.000 0.759 241 K HN 0.210 nan 8.250 nan 0.000 0.469 242 D N -0.981 119.516 120.400 0.162 0.000 2.197 242 D HA 0.004 4.643 4.640 -0.001 0.000 0.212 242 D C -0.415 176.024 176.300 0.232 0.000 0.963 242 D CA 0.987 55.126 54.000 0.232 0.000 0.864 242 D CB 0.341 41.385 40.800 0.406 0.000 1.009 242 D HN -0.019 nan 8.370 nan 0.000 0.479 243 Y N 0.141 120.433 120.300 -0.013 0.000 2.609 243 Y HA 0.166 4.716 4.550 -0.001 0.000 0.336 243 Y C -1.421 174.302 175.900 -0.294 0.000 1.129 243 Y CA -1.460 56.470 58.100 -0.283 0.000 1.040 243 Y CB 1.333 39.389 38.460 -0.673 0.000 1.310 243 Y HN -0.155 nan 8.280 nan 0.000 0.460 244 D N 2.791 122.761 120.400 -0.717 0.000 2.688 244 D HA 0.039 4.678 4.640 -0.001 0.000 0.228 244 D C -0.800 175.251 176.300 -0.416 0.000 1.116 244 D CA 0.035 53.766 54.000 -0.448 0.000 1.023 244 D CB -1.009 39.560 40.800 -0.385 0.000 1.100 244 D HN 0.337 nan 8.370 nan 0.000 0.487 245 Y N 1.485 121.694 120.300 -0.152 0.000 2.497 245 Y HA -0.001 4.549 4.550 -0.001 0.000 0.334 245 Y C 1.713 177.513 175.900 -0.167 0.000 1.199 245 Y CA -0.182 57.804 58.100 -0.189 0.000 1.425 245 Y CB 0.566 38.766 38.460 -0.434 0.000 1.291 245 Y HN 0.282 nan 8.280 nan 0.000 0.562 246 N N 0.186 118.900 118.700 0.023 0.000 2.184 246 N HA 0.133 4.872 4.740 -0.001 0.000 0.206 246 N C -0.928 174.661 175.510 0.132 0.000 1.151 246 N CA -0.215 52.906 53.050 0.117 0.000 0.878 246 N CB 0.510 39.048 38.487 0.084 0.000 1.014 246 N HN 0.393 nan 8.380 nan 0.000 0.512 247 c N 0.343 118.869 118.600 -0.123 0.000 2.782 247 c HA 0.727 5.296 4.570 -0.001 0.000 0.328 247 c C -1.992 171.755 174.090 -0.572 0.000 1.145 247 c CA -1.053 55.220 56.329 -0.094 0.000 1.358 247 c CB -0.345 42.183 42.510 0.031 0.000 1.841 247 c HN 0.254 nan 8.230 nan 0.000 0.477 248 F N 4.783 124.687 119.950 -0.077 0.000 2.507 248 F HA 0.580 5.106 4.527 -0.001 0.000 0.328 248 F C 0.092 175.573 175.800 -0.531 0.000 1.136 248 F CA -0.730 57.037 58.000 -0.389 0.000 0.930 248 F CB 1.942 40.619 39.000 -0.538 0.000 1.166 248 F HN 0.330 nan 8.300 nan 0.000 0.436 249 V N 4.500 124.169 119.914 -0.408 0.000 2.370 249 V HA 0.352 4.471 4.120 -0.001 0.000 0.283 249 V C -0.604 175.254 176.094 -0.393 0.000 1.023 249 V CA -0.789 61.349 62.300 -0.270 0.000 0.857 249 V CB 1.035 32.822 31.823 -0.059 0.000 0.985 249 V HN 0.468 nan 8.190 nan 0.000 0.443 250 F N 3.433 123.447 119.950 0.107 0.000 2.385 250 F HA 0.617 5.144 4.527 -0.001 0.000 0.360 250 F C 0.548 176.382 175.800 0.057 0.000 1.122 250 F CA -0.110 57.958 58.000 0.113 0.000 1.090 250 F CB 1.764 40.883 39.000 0.198 0.000 1.150 250 F HN 0.434 nan 8.300 nan 0.000 0.472 251 S N 2.475 118.298 115.700 0.206 0.000 2.547 251 S HA 0.404 4.874 4.470 -0.001 0.000 0.281 251 S C -1.002 173.683 174.600 0.140 0.000 1.118 251 S CA -0.986 57.325 58.200 0.185 0.000 0.947 251 S CB 0.886 64.279 63.200 0.321 0.000 1.053 251 S HN 0.477 nan 8.310 nan 0.000 0.482 252 D N 2.380 122.877 120.400 0.161 0.000 2.368 252 D HA 0.044 4.684 4.640 -0.001 0.000 0.240 252 D C 1.271 177.642 176.300 0.120 0.000 1.169 252 D CA -0.115 53.973 54.000 0.147 0.000 0.906 252 D CB 1.206 42.116 40.800 0.183 0.000 1.187 252 D HN 0.299 nan 8.370 nan 0.000 0.435 253 V N 1.131 121.089 119.914 0.073 0.000 3.141 253 V HA -0.152 3.968 4.120 -0.001 0.000 0.265 253 V C 0.581 176.798 176.094 0.204 0.000 1.126 253 V CA 1.425 63.747 62.300 0.037 0.000 1.141 253 V CB -0.333 31.563 31.823 0.121 0.000 0.743 253 V HN 0.511 nan 8.190 nan 0.000 0.492 254 D N -1.164 119.312 120.400 0.127 0.000 2.501 254 D HA 0.197 4.836 4.640 -0.001 0.000 0.226 254 D C -0.269 176.015 176.300 -0.026 0.000 1.198 254 D CA -0.265 53.679 54.000 -0.093 0.000 0.830 254 D CB 0.186 40.746 40.800 -0.400 0.000 1.014 254 D HN 0.244 nan 8.370 nan 0.000 0.496 255 L N 1.303 122.658 121.223 0.219 0.000 2.333 255 L HA 0.491 4.831 4.340 -0.001 0.000 0.280 255 L C -0.844 176.161 176.870 0.225 0.000 1.004 255 L CA -1.051 53.920 54.840 0.219 0.000 0.820 255 L CB 1.665 43.874 42.059 0.249 0.000 1.247 255 L HN 0.063 nan 8.230 nan 0.000 0.416 256 I N 5.532 126.176 120.570 0.122 0.000 2.466 256 I HA 0.378 4.547 4.170 -0.001 0.000 0.289 256 I C -2.363 173.739 176.117 -0.024 0.000 1.026 256 I CA -2.025 59.272 61.300 -0.005 0.000 1.078 256 I CB 2.055 39.992 38.000 -0.105 0.000 1.249 256 I HN 0.318 nan 8.210 nan 0.000 0.429 257 P HA 0.279 nan 4.420 nan 0.000 0.276 257 P C 0.091 177.343 177.300 -0.080 0.000 1.230 257 P CA -0.301 62.801 63.100 0.004 0.000 0.776 257 P CB 1.206 32.942 31.700 0.060 0.000 0.888 258 M N 0.817 120.394 119.600 -0.039 0.000 2.441 258 M HA 0.103 4.582 4.480 -0.001 0.000 0.244 258 M C 0.729 176.995 176.300 -0.057 0.000 1.122 258 M CA 0.527 55.783 55.300 -0.073 0.000 1.041 258 M CB 0.013 32.586 32.600 -0.046 0.000 1.438 258 M HN 0.337 nan 8.290 nan 0.000 0.484 259 N N 0.977 119.665 118.700 -0.020 0.000 2.430 259 N HA 0.056 4.795 4.740 -0.001 0.000 0.290 259 N C -0.788 174.751 175.510 0.049 0.000 1.063 259 N CA -0.072 52.990 53.050 0.019 0.000 0.883 259 N CB 1.469 39.971 38.487 0.024 0.000 1.465 259 N HN 0.060 nan 8.380 nan 0.000 0.493 260 D N 1.714 122.141 120.400 0.044 0.000 2.392 260 D HA -0.094 4.546 4.640 -0.001 0.000 0.228 260 D C 0.584 176.883 176.300 -0.001 0.000 1.003 260 D CA 0.975 54.964 54.000 -0.019 0.000 0.917 260 D CB -0.154 40.597 40.800 -0.082 0.000 0.890 260 D HN 0.541 nan 8.370 nan 0.000 0.532 261 H N -0.602 118.470 119.070 0.003 0.000 2.551 261 H HA 0.139 4.695 4.556 -0.001 0.000 0.266 261 H C 0.292 175.660 175.328 0.066 0.000 0.977 261 H CA 0.230 56.297 56.048 0.032 0.000 1.163 261 H CB -0.147 29.629 29.762 0.023 0.000 1.381 261 H HN 0.006 nan 8.280 nan 0.000 0.581 262 N N 1.552 120.353 118.700 0.169 0.000 2.807 262 N HA -0.027 4.712 4.740 -0.001 0.000 0.259 262 N C -0.820 174.833 175.510 0.238 0.000 1.149 262 N CA -0.013 53.136 53.050 0.165 0.000 1.042 262 N CB -0.155 38.417 38.487 0.142 0.000 1.367 262 N HN 0.058 nan 8.380 nan 0.000 0.516 263 T N 3.417 118.114 114.554 0.240 0.000 2.867 263 T HA -0.043 4.307 4.350 -0.001 0.000 0.297 263 T C 0.255 175.159 174.700 0.338 0.000 0.989 263 T CA 0.366 62.618 62.100 0.253 0.000 1.159 263 T CB 0.110 69.101 68.868 0.206 0.000 0.928 263 T HN 0.226 nan 8.240 nan 0.000 0.538 264 Y N 4.927 125.243 120.300 0.026 0.000 2.735 264 Y HA 0.249 4.798 4.550 -0.001 0.000 0.354 264 Y C 1.225 177.134 175.900 0.014 0.000 1.288 264 Y CA -0.866 57.248 58.100 0.023 0.000 1.836 264 Y CB -0.632 37.805 38.460 -0.038 0.000 1.920 264 Y HN 0.553 nan 8.280 nan 0.000 0.438 265 R N -1.385 119.186 120.500 0.118 0.000 2.846 265 R HA 0.807 5.147 4.340 -0.001 0.000 0.263 265 R C -1.391 174.916 176.300 0.012 0.000 1.080 265 R CA -0.782 55.277 56.100 -0.069 0.000 0.961 265 R CB 0.580 30.618 30.300 -0.436 0.000 1.231 265 R HN 0.161 nan 8.270 nan 0.000 0.465 266 c N 0.657 119.189 118.600 -0.114 0.000 2.370 266 c HA 0.678 5.248 4.570 -0.001 0.000 0.354 266 c C -0.494 173.540 174.090 -0.094 0.000 1.218 266 c CA -0.354 56.033 56.329 0.097 0.000 2.154 266 c CB -0.098 42.497 42.510 0.142 0.000 2.391 266 c HN 0.554 nan 8.230 nan 0.000 0.540 267 F N 0.388 120.374 119.950 0.061 0.000 2.671 267 F HA 0.383 4.910 4.527 -0.001 0.000 0.373 267 F C 1.721 177.581 175.800 0.100 0.000 1.122 267 F CA -0.533 57.509 58.000 0.071 0.000 1.082 267 F CB 0.552 39.591 39.000 0.065 0.000 1.399 267 F HN 0.570 nan 8.300 nan 0.000 0.509 268 S N -0.903 114.971 115.700 0.291 0.000 2.469 268 S HA -0.010 4.460 4.470 -0.001 0.000 0.238 268 S C 0.286 174.991 174.600 0.175 0.000 0.998 268 S CA 0.774 59.089 58.200 0.191 0.000 0.957 268 S CB -0.292 63.002 63.200 0.156 0.000 0.764 268 S HN 0.523 nan 8.310 nan 0.000 0.514 269 Q N 0.613 120.538 119.800 0.208 0.000 2.456 269 Q HA 0.536 4.876 4.340 -0.001 0.000 0.283 269 Q C -3.137 172.982 176.000 0.198 0.000 1.084 269 Q CA -2.460 53.436 55.803 0.155 0.000 0.801 269 Q CB 1.499 30.302 28.738 0.107 0.000 1.434 269 Q HN 0.028 nan 8.270 nan 0.000 0.419 270 P HA -0.000 nan 4.420 nan 0.000 0.263 270 P C -0.561 176.923 177.300 0.307 0.000 1.175 270 P CA 0.338 63.593 63.100 0.258 0.000 0.761 270 P CB 0.458 32.237 31.700 0.131 0.000 0.794 271 R N 2.563 123.280 120.500 0.361 0.000 2.387 271 R HA 0.286 4.625 4.340 -0.001 0.000 0.314 271 R C -0.718 175.704 176.300 0.204 0.000 0.958 271 R CA -0.437 55.791 56.100 0.214 0.000 0.846 271 R CB 0.306 30.684 30.300 0.130 0.000 1.147 271 R HN 0.530 nan 8.270 nan 0.000 0.447 272 H N 5.791 124.889 119.070 0.047 0.000 2.594 272 H HA 0.245 4.801 4.556 -0.001 0.000 0.304 272 H C 0.343 175.583 175.328 -0.146 0.000 1.068 272 H CA -0.307 55.654 56.048 -0.144 0.000 1.308 272 H CB 0.948 30.722 29.762 0.021 0.000 1.409 272 H HN 0.679 nan 8.280 nan 0.000 0.460 273 I N 2.920 123.238 120.570 -0.421 0.000 2.810 273 I HA -0.107 4.062 4.170 -0.001 0.000 0.262 273 I C 1.103 176.984 176.117 -0.393 0.000 1.131 273 I CA 0.317 61.390 61.300 -0.378 0.000 1.453 273 I CB 0.173 37.938 38.000 -0.392 0.000 1.161 273 I HN 0.458 nan 8.210 nan 0.000 0.444 274 S N 1.909 117.322 115.700 -0.478 0.000 4.087 274 S HA 0.181 4.650 4.470 -0.001 0.000 0.213 274 S C 0.965 175.381 174.600 -0.307 0.000 1.415 274 S CA -0.529 57.522 58.200 -0.249 0.000 0.893 274 S CB -0.061 63.092 63.200 -0.077 0.000 1.529 274 S HN 0.272 nan 8.310 nan 0.000 0.457 275 V N -1.262 118.499 119.914 -0.256 0.000 3.406 275 V HA 0.571 4.691 4.120 -0.001 0.000 0.263 275 V C 0.836 176.976 176.094 0.077 0.000 1.172 275 V CA 0.562 62.815 62.300 -0.079 0.000 1.140 275 V CB -0.698 31.096 31.823 -0.047 0.000 0.784 275 V HN 0.884 nan 8.190 nan 0.000 0.467 276 A N 0.872 123.747 122.820 0.093 0.000 3.127 276 A HA 0.737 5.057 4.320 -0.001 0.000 0.319 276 A C -0.331 177.363 177.584 0.183 0.000 1.104 276 A CA -0.463 51.682 52.037 0.180 0.000 0.802 276 A CB 0.208 19.342 19.000 0.224 0.000 1.193 276 A HN 0.380 nan 8.150 nan 0.000 0.479 277 M N 1.651 121.270 119.600 0.031 0.000 2.185 277 M HA 0.148 4.627 4.480 -0.001 0.000 0.357 277 M C 1.077 177.038 176.300 -0.564 0.000 1.260 277 M CA -0.394 54.796 55.300 -0.182 0.000 1.124 277 M CB 0.888 33.325 32.600 -0.273 0.000 1.600 277 M HN 0.730 nan 8.290 nan 0.000 0.467 278 D N 2.605 122.515 120.400 -0.816 0.000 2.190 278 D HA -0.264 4.376 4.640 -0.001 0.000 0.200 278 D C 1.259 177.146 176.300 -0.688 0.000 0.992 278 D CA 1.706 54.930 54.000 -1.293 0.000 0.854 278 D CB -0.404 40.000 40.800 -0.660 0.000 0.936 278 D HN 0.708 nan 8.370 nan 0.000 0.462 279 K N -0.298 119.788 120.400 -0.524 0.000 2.525 279 K HA -0.005 4.315 4.320 -0.001 0.000 0.192 279 K C 0.439 176.849 176.600 -0.316 0.000 1.029 279 K CA 0.322 56.340 56.287 -0.449 0.000 1.029 279 K CB -0.410 31.735 32.500 -0.592 0.000 0.814 279 K HN 0.264 nan 8.250 nan 0.000 0.503 280 F N 0.853 120.632 119.950 -0.285 0.000 2.835 280 F HA 0.280 4.806 4.527 -0.001 0.000 0.342 280 F C 0.735 176.423 175.800 -0.187 0.000 1.202 280 F CA -0.562 57.308 58.000 -0.217 0.000 1.240 280 F CB 1.395 40.259 39.000 -0.227 0.000 1.005 280 F HN 0.262 nan 8.300 nan 0.000 0.507 281 G N 0.301 109.061 108.800 -0.066 0.000 2.258 281 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.274 281 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.274 281 G C 0.323 175.273 174.900 0.083 0.000 1.021 281 G CA 0.358 45.444 45.100 -0.023 0.000 0.798 281 G HN 0.574 nan 8.290 nan 0.000 0.507 282 F N -1.608 118.375 119.950 0.056 0.000 3.071 282 F HA -0.172 4.354 4.527 -0.001 0.000 0.295 282 F C 0.843 176.666 175.800 0.040 0.000 0.919 282 F CA 1.193 59.216 58.000 0.037 0.000 1.050 282 F CB -1.716 37.291 39.000 0.013 0.000 1.040 282 F HN 0.682 nan 8.300 nan 0.000 0.692 283 S N 0.188 115.980 115.700 0.154 0.000 2.540 283 S HA 0.617 5.086 4.470 -0.001 0.000 0.275 283 S C -0.482 174.142 174.600 0.039 0.000 1.123 283 S CA -0.848 57.408 58.200 0.093 0.000 0.907 283 S CB 1.364 64.598 63.200 0.057 0.000 1.081 283 S HN 0.284 nan 8.310 nan 0.000 0.476 284 L N 5.692 126.927 121.223 0.020 0.000 2.559 284 L HA 0.184 4.523 4.340 -0.001 0.000 0.274 284 L C -0.923 175.822 176.870 -0.208 0.000 1.205 284 L CA -1.101 53.714 54.840 -0.042 0.000 0.907 284 L CB 0.920 42.985 42.059 0.010 0.000 1.153 284 L HN 0.683 nan 8.230 nan 0.000 0.490 285 P HA -0.136 nan 4.420 nan 0.000 0.217 285 P C -0.826 176.366 177.300 -0.180 0.000 1.150 285 P CA 1.424 64.197 63.100 -0.544 0.000 0.832 285 P CB 0.108 31.162 31.700 -1.077 0.000 0.787 286 Y N -6.180 113.994 120.300 -0.209 0.000 2.558 286 Y HA 0.434 4.984 4.550 -0.001 0.000 0.333 286 Y C 0.896 176.744 175.900 -0.087 0.000 1.125 286 Y CA -1.195 56.826 58.100 -0.131 0.000 1.039 286 Y CB 0.376 38.752 38.460 -0.139 0.000 1.331 286 Y HN -0.358 nan 8.280 nan 0.000 0.456 287 V N 1.732 121.676 119.914 0.049 0.000 2.527 287 V HA -0.308 3.812 4.120 -0.001 0.000 0.255 287 V C 1.201 177.222 176.094 -0.122 0.000 1.081 287 V CA 2.748 65.041 62.300 -0.012 0.000 1.092 287 V CB -0.344 31.491 31.823 0.020 0.000 0.673 287 V HN 0.974 nan 8.190 nan 0.000 0.470 288 Q N -1.611 118.080 119.800 -0.182 0.000 2.360 288 Q HA 0.122 4.462 4.340 -0.001 0.000 0.202 288 Q C 0.287 175.933 176.000 -0.589 0.000 0.915 288 Q CA -0.158 55.198 55.803 -0.745 0.000 0.943 288 Q CB -0.045 28.134 28.738 -0.933 0.000 1.064 288 Q HN 0.752 nan 8.270 nan 0.000 0.511 289 Y N 0.240 120.030 120.300 -0.851 0.000 2.650 289 Y HA -0.042 4.507 4.550 -0.001 0.000 0.331 289 Y C -0.037 175.477 175.900 -0.644 0.000 1.165 289 Y CA -0.025 57.523 58.100 -0.919 0.000 1.473 289 Y CB 0.118 37.971 38.460 -1.012 0.000 1.224 289 Y HN 0.113 nan 8.280 nan 0.000 0.533 290 F N 4.654 123.941 119.950 -1.105 0.000 2.791 290 F HA 0.461 4.987 4.527 -0.001 0.000 0.316 290 F C 0.705 176.046 175.800 -0.765 0.000 1.134 290 F CA -0.453 56.984 58.000 -0.938 0.000 1.222 290 F CB -0.041 38.694 39.000 -0.442 0.000 1.034 290 F HN 0.561 nan 8.300 nan 0.000 0.516 291 G N -0.462 107.601 108.800 -1.228 0.000 2.502 291 G HA2 0.476 4.435 3.960 -0.001 0.000 0.305 291 G HA3 0.476 4.435 3.960 -0.001 0.000 0.305 291 G C 0.654 175.421 174.900 -0.223 0.000 1.190 291 G CA 0.179 44.846 45.100 -0.722 0.000 0.933 291 G HN 0.784 nan 8.290 nan 0.000 0.503 292 G N -1.527 107.235 108.800 -0.064 0.000 4.257 292 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.270 292 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.270 292 G C -0.168 174.745 174.900 0.022 0.000 1.717 292 G CA 0.393 45.527 45.100 0.056 0.000 1.170 292 G HN 1.676 nan 8.290 nan 0.000 0.642 293 V N 1.868 121.754 119.914 -0.047 0.000 2.577 293 V HA 0.767 4.887 4.120 -0.001 0.000 0.303 293 V C 0.139 176.110 176.094 -0.205 0.000 1.042 293 V CA 0.293 62.538 62.300 -0.091 0.000 0.872 293 V CB 1.441 33.181 31.823 -0.139 0.000 0.998 293 V HN 1.707 nan 8.190 nan 0.000 0.423 294 S N 2.842 118.457 115.700 -0.141 0.000 2.638 294 S HA 0.997 5.467 4.470 -0.001 0.000 0.274 294 S C -0.767 173.899 174.600 0.109 0.000 1.157 294 S CA -0.405 57.683 58.200 -0.187 0.000 0.826 294 S CB 2.401 65.206 63.200 -0.659 0.000 1.139 294 S HN 1.674 nan 8.310 nan 0.000 0.474 295 A N 0.466 123.414 122.820 0.214 0.000 2.488 295 A HA 0.818 5.137 4.320 -0.001 0.000 0.298 295 A C -1.825 176.021 177.584 0.437 0.000 1.044 295 A CA -0.570 51.645 52.037 0.296 0.000 0.693 295 A CB 1.145 20.245 19.000 0.166 0.000 1.272 295 A HN 0.748 nan 8.150 nan 0.000 0.402 296 L N 1.407 122.928 121.223 0.497 0.000 2.422 296 L HA 0.593 4.932 4.340 -0.001 0.000 0.264 296 L C 0.774 177.907 176.870 0.438 0.000 0.984 296 L CA -0.108 55.028 54.840 0.492 0.000 0.819 296 L CB 2.286 44.715 42.059 0.618 0.000 1.330 296 L HN 0.889 nan 8.230 nan 0.000 0.410 297 S N 1.190 117.108 115.700 0.364 0.000 2.600 297 S HA 0.202 4.672 4.470 -0.001 0.000 0.265 297 S C 1.125 175.993 174.600 0.446 0.000 1.325 297 S CA -0.267 58.145 58.200 0.353 0.000 1.002 297 S CB 0.812 64.169 63.200 0.261 0.000 0.921 297 S HN 0.704 nan 8.310 nan 0.000 0.554 298 K N 0.912 121.621 120.400 0.516 0.000 2.020 298 K HA -0.233 4.086 4.320 -0.001 0.000 0.212 298 K C 2.467 179.280 176.600 0.355 0.000 1.050 298 K CA 2.057 58.676 56.287 0.554 0.000 0.929 298 K CB -0.396 32.413 32.500 0.515 0.000 0.714 298 K HN 0.832 nan 8.250 nan 0.000 0.443 299 Q N 0.504 120.462 119.800 0.264 0.000 2.096 299 Q HA -0.249 4.090 4.340 -0.001 0.000 0.204 299 Q C 1.918 178.004 176.000 0.143 0.000 0.982 299 Q CA 1.679 57.587 55.803 0.176 0.000 0.850 299 Q CB -0.533 28.291 28.738 0.143 0.000 0.901 299 Q HN 0.528 nan 8.270 nan 0.000 0.422 300 Q N -0.238 119.669 119.800 0.179 0.000 2.084 300 Q HA -0.083 4.257 4.340 -0.001 0.000 0.202 300 Q C 1.880 177.944 176.000 0.107 0.000 0.978 300 Q CA 1.382 57.271 55.803 0.143 0.000 0.844 300 Q CB -0.202 28.654 28.738 0.197 0.000 0.898 300 Q HN 0.336 nan 8.270 nan 0.000 0.426 301 F N 0.857 120.779 119.950 -0.047 0.000 2.113 301 F HA -0.157 4.369 4.527 -0.001 0.000 0.297 301 F C 1.759 177.357 175.800 -0.336 0.000 1.103 301 F CA 1.174 59.009 58.000 -0.275 0.000 1.248 301 F CB -0.068 38.640 39.000 -0.487 0.000 0.999 301 F HN -0.031 nan 8.300 nan 0.000 0.475 302 L N -0.866 120.304 121.223 -0.088 0.000 2.083 302 L HA -0.245 4.094 4.340 -0.001 0.000 0.209 302 L C 2.722 179.510 176.870 -0.136 0.000 1.083 302 L CA 1.540 56.309 54.840 -0.118 0.000 0.752 302 L CB -0.954 41.135 42.059 0.051 0.000 0.899 302 L HN 0.203 nan 8.230 nan 0.000 0.433 303 S N 0.647 116.298 115.700 -0.081 0.000 2.400 303 S HA -0.156 4.313 4.470 -0.001 0.000 0.232 303 S C 1.656 176.189 174.600 -0.113 0.000 1.025 303 S CA 1.359 59.519 58.200 -0.067 0.000 0.993 303 S CB -0.313 62.872 63.200 -0.025 0.000 0.808 303 S HN 0.533 nan 8.310 nan 0.000 0.478 304 I N -1.314 119.140 120.570 -0.194 0.000 3.861 304 I HA 0.409 4.578 4.170 -0.001 0.000 0.329 304 I C 0.433 176.388 176.117 -0.269 0.000 1.321 304 I CA 0.094 61.272 61.300 -0.203 0.000 1.126 304 I CB -0.659 37.215 38.000 -0.209 0.000 1.018 304 I HN 0.212 nan 8.210 nan 0.000 0.407 305 N N 2.402 120.918 118.700 -0.306 0.000 2.754 305 N HA -0.154 4.585 4.740 -0.001 0.000 0.248 305 N C 0.598 175.802 175.510 -0.510 0.000 1.093 305 N CA 0.986 53.852 53.050 -0.307 0.000 0.699 305 N CB -1.232 37.154 38.487 -0.168 0.000 1.016 305 N HN 0.997 nan 8.380 nan 0.000 0.552 306 G N -1.417 106.790 108.800 -0.989 0.000 2.575 306 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.267 306 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.267 306 G C -0.126 174.244 174.900 -0.882 0.000 1.264 306 G CA 0.246 44.282 45.100 -1.774 0.000 0.935 306 G HN 0.416 nan 8.290 nan 0.000 0.568 307 F N 2.564 122.129 119.950 -0.643 0.000 2.450 307 F HA 0.610 5.136 4.527 -0.001 0.000 0.328 307 F C -1.225 174.416 175.800 -0.264 0.000 1.068 307 F CA -2.270 55.495 58.000 -0.391 0.000 1.007 307 F CB 0.824 39.630 39.000 -0.323 0.000 1.251 307 F HN 0.344 nan 8.300 nan 0.000 0.492 308 P HA 0.087 nan 4.420 nan 0.000 0.271 308 P C -0.406 176.890 177.300 -0.008 0.000 1.218 308 P CA -0.039 63.071 63.100 0.016 0.000 0.780 308 P CB 1.046 32.800 31.700 0.091 0.000 0.901 309 N N 1.460 120.154 118.700 -0.010 0.000 2.205 309 N HA 0.028 4.767 4.740 -0.001 0.000 0.201 309 N C 0.380 175.793 175.510 -0.161 0.000 1.128 309 N CA 0.187 53.180 53.050 -0.096 0.000 0.867 309 N CB -0.028 38.442 38.487 -0.028 0.000 0.996 309 N HN 0.385 nan 8.380 nan 0.000 0.503 310 N N 0.187 118.878 118.700 -0.014 0.000 2.235 310 N HA 0.033 4.772 4.740 -0.001 0.000 0.209 310 N C -0.807 174.654 175.510 -0.081 0.000 1.122 310 N CA 0.034 53.087 53.050 0.004 0.000 0.845 310 N CB 0.149 38.674 38.487 0.063 0.000 1.004 310 N HN 0.171 nan 8.380 nan 0.000 0.499 311 Y N -0.015 120.120 120.300 -0.274 0.000 2.504 311 Y HA 0.264 4.813 4.550 -0.001 0.000 0.339 311 Y C -0.333 175.406 175.900 -0.269 0.000 0.974 311 Y CA -1.044 56.953 58.100 -0.171 0.000 1.232 311 Y CB 0.037 38.393 38.460 -0.172 0.000 1.108 311 Y HN -0.060 nan 8.280 nan 0.000 0.509 312 W N 2.382 123.735 121.300 0.088 0.000 2.469 312 W HA 0.619 5.279 4.660 -0.001 0.000 0.320 312 W C 0.536 177.132 176.519 0.129 0.000 1.086 312 W CA -0.108 57.292 57.345 0.092 0.000 1.211 312 W CB 1.453 30.948 29.460 0.057 0.000 1.298 312 W HN 0.854 nan 8.180 nan 0.000 0.525 313 G N 1.532 110.568 108.800 0.393 0.000 2.728 313 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.294 313 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.294 313 G C -1.413 173.700 174.900 0.355 0.000 1.342 313 G CA -0.971 44.344 45.100 0.358 0.000 0.866 313 G HN 0.753 nan 8.290 nan 0.000 0.534 314 W N 1.146 122.538 121.300 0.153 0.000 2.251 314 W HA 0.541 5.200 4.660 -0.001 0.000 0.329 314 W C 0.883 177.455 176.519 0.089 0.000 1.234 314 W CA 1.774 59.193 57.345 0.123 0.000 1.228 314 W CB 0.795 30.317 29.460 0.104 0.000 1.135 314 W HN 2.451 nan 8.180 nan 0.000 0.576 315 G N 2.436 110.723 108.800 -0.855 0.000 2.785 315 G HA2 0.322 4.281 3.960 -0.001 0.000 0.685 315 G HA3 0.322 4.281 3.960 -0.001 0.000 0.685 315 G C 0.646 175.300 174.900 -0.408 0.000 1.480 315 G CA 0.166 44.668 45.100 -0.997 0.000 0.915 315 G HN 2.192 nan 8.290 nan 0.000 0.576 316 G N -0.081 108.477 108.800 -0.403 0.000 2.304 316 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.252 316 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.252 316 G C 1.382 176.004 174.900 -0.464 0.000 1.014 316 G CA 1.529 46.480 45.100 -0.249 0.000 0.619 316 G HN 2.239 nan 8.290 nan 0.000 0.525 317 E N 1.894 121.709 120.200 -0.643 0.000 2.204 317 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 317 E C 1.738 177.930 176.600 -0.680 0.000 0.989 317 E CA 1.950 57.762 56.400 -0.980 0.000 0.824 317 E CB -0.520 28.760 29.700 -0.700 0.000 0.756 317 E HN 0.581 nan 8.360 nan 0.000 0.477 318 D N 1.318 121.422 120.400 -0.494 0.000 2.149 318 D HA -0.164 4.475 4.640 -0.001 0.000 0.201 318 D C 1.317 177.455 176.300 -0.270 0.000 0.972 318 D CA 0.884 54.653 54.000 -0.385 0.000 0.835 318 D CB -0.522 40.044 40.800 -0.391 0.000 0.966 318 D HN 0.100 nan 8.370 nan 0.000 0.476 319 D N 0.808 121.068 120.400 -0.233 0.000 2.144 319 D HA -0.156 4.484 4.640 -0.001 0.000 0.200 319 D C 1.672 177.879 176.300 -0.154 0.000 0.978 319 D CA 0.920 54.847 54.000 -0.121 0.000 0.833 319 D CB -0.269 40.487 40.800 -0.073 0.000 0.961 319 D HN 0.338 nan 8.370 nan 0.000 0.470 320 D N 0.825 121.064 120.400 -0.269 0.000 2.117 320 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 320 D C 2.294 178.420 176.300 -0.291 0.000 0.987 320 D CA 0.557 54.407 54.000 -0.251 0.000 0.829 320 D CB 0.049 40.610 40.800 -0.398 0.000 0.961 320 D HN 0.185 nan 8.370 nan 0.000 0.460 321 I N 0.018 120.368 120.570 -0.366 0.000 2.226 321 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 321 I C 2.448 178.319 176.117 -0.410 0.000 1.100 321 I CA 0.840 61.913 61.300 -0.378 0.000 1.374 321 I CB -0.435 37.255 38.000 -0.517 0.000 1.057 321 I HN 0.087 nan 8.210 nan 0.000 0.413 322 Y N 2.178 122.175 120.300 -0.504 0.000 2.128 322 Y HA -0.319 4.230 4.550 -0.001 0.000 0.284 322 Y C 2.455 178.046 175.900 -0.516 0.000 1.154 322 Y CA 1.811 59.580 58.100 -0.553 0.000 1.149 322 Y CB -0.334 37.886 38.460 -0.401 0.000 0.976 322 Y HN 0.186 nan 8.280 nan 0.000 0.505 323 N N 0.437 118.889 118.700 -0.414 0.000 2.104 323 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 323 N C 1.860 176.700 175.510 -1.115 0.000 1.024 323 N CA 1.711 54.250 53.050 -0.852 0.000 0.853 323 N CB -0.360 37.708 38.487 -0.698 0.000 1.008 323 N HN 0.473 nan 8.380 nan 0.000 0.424 324 R N 0.572 120.713 120.500 -0.599 0.000 2.081 324 R HA -0.022 4.317 4.340 -0.001 0.000 0.235 324 R C 2.346 178.443 176.300 -0.337 0.000 1.131 324 R CA 0.824 56.715 56.100 -0.348 0.000 0.960 324 R CB -0.463 29.706 30.300 -0.218 0.000 0.856 324 R HN 0.240 nan 8.270 nan 0.000 0.436 325 L N 0.243 121.189 121.223 -0.462 0.000 2.017 325 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 325 L C 2.772 179.411 176.870 -0.385 0.000 1.073 325 L CA 1.379 55.965 54.840 -0.423 0.000 0.745 325 L CB -0.723 40.977 42.059 -0.600 0.000 0.894 325 L HN 0.240 nan 8.230 nan 0.000 0.432 326 A N 0.085 122.574 122.820 -0.552 0.000 1.877 326 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 326 A C 2.188 179.747 177.584 -0.042 0.000 1.186 326 A CA 1.384 53.208 52.037 -0.355 0.000 0.620 326 A CB -0.990 17.748 19.000 -0.437 0.000 0.822 326 A HN 0.367 nan 8.150 nan 0.000 0.443 327 F N -0.592 119.267 119.950 -0.153 0.000 2.250 327 F HA -0.153 4.373 4.527 -0.001 0.000 0.301 327 F C 2.275 178.022 175.800 -0.088 0.000 1.077 327 F CA 0.527 58.467 58.000 -0.099 0.000 1.348 327 F CB -0.017 38.931 39.000 -0.086 0.000 1.040 327 F HN 0.120 nan 8.300 nan 0.000 0.509 328 R N 0.544 121.087 120.500 0.071 0.000 2.356 328 R HA 0.126 4.465 4.340 -0.001 0.000 0.234 328 R C 1.310 177.606 176.300 -0.006 0.000 0.929 328 R CA 0.687 56.796 56.100 0.015 0.000 1.084 328 R CB -0.096 30.191 30.300 -0.023 0.000 1.105 328 R HN 0.385 nan 8.270 nan 0.000 0.515 329 G N 1.359 110.156 108.800 -0.005 0.000 2.148 329 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.254 329 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.254 329 G C 0.263 175.141 174.900 -0.037 0.000 0.981 329 G CA 0.380 45.472 45.100 -0.013 0.000 0.670 329 G HN 0.231 nan 8.290 nan 0.000 0.528 330 M N 0.795 120.349 119.600 -0.077 0.000 2.368 330 M HA 0.572 5.051 4.480 -0.001 0.000 0.311 330 M C 0.845 177.070 176.300 -0.125 0.000 1.168 330 M CA -0.066 55.185 55.300 -0.081 0.000 1.044 330 M CB 1.668 34.217 32.600 -0.084 0.000 1.506 330 M HN 0.450 nan 8.290 nan 0.000 0.475 331 S N 0.102 115.756 115.700 -0.078 0.000 2.677 331 S HA 0.763 5.232 4.470 -0.001 0.000 0.304 331 S C -0.718 173.854 174.600 -0.047 0.000 1.108 331 S CA -1.002 57.155 58.200 -0.072 0.000 0.944 331 S CB 1.587 64.781 63.200 -0.010 0.000 1.127 331 S HN 0.445 nan 8.310 nan 0.000 0.511 332 V N 1.913 121.826 119.914 -0.001 0.000 2.394 332 V HA 0.591 4.711 4.120 -0.001 0.000 0.282 332 V C 0.401 176.554 176.094 0.098 0.000 1.031 332 V CA -0.499 61.850 62.300 0.081 0.000 0.881 332 V CB 1.277 33.203 31.823 0.172 0.000 0.982 332 V HN 0.985 nan 8.190 nan 0.000 0.451 333 S N 6.153 121.906 115.700 0.088 0.000 2.541 333 S HA 0.708 5.178 4.470 -0.001 0.000 0.283 333 S C -0.382 174.195 174.600 -0.038 0.000 1.196 333 S CA -0.667 57.532 58.200 -0.002 0.000 1.062 333 S CB 0.591 63.748 63.200 -0.072 0.000 1.009 333 S HN 0.746 nan 8.310 nan 0.000 0.502 334 R N 2.795 123.254 120.500 -0.069 0.000 2.651 334 R HA 0.495 4.835 4.340 -0.001 0.000 0.278 334 R C -2.623 173.612 176.300 -0.108 0.000 1.010 334 R CA -1.716 54.343 56.100 -0.069 0.000 0.896 334 R CB 1.924 32.248 30.300 0.041 0.000 1.211 334 R HN 0.552 nan 8.270 nan 0.000 0.456 335 P HA 0.062 nan 4.420 nan 0.000 0.277 335 P C -0.947 176.333 177.300 -0.032 0.000 1.271 335 P CA -0.538 62.515 63.100 -0.078 0.000 0.795 335 P CB 0.586 32.250 31.700 -0.060 0.000 1.101 336 N N -0.809 117.883 118.700 -0.014 0.000 2.424 336 N HA 0.115 4.854 4.740 -0.001 0.000 0.257 336 N C 0.989 176.499 175.510 0.000 0.000 1.250 336 N CA -0.503 52.545 53.050 -0.003 0.000 0.946 336 N CB 0.647 39.131 38.487 -0.005 0.000 1.175 336 N HN 0.365 nan 8.380 nan 0.000 0.477 337 A N 0.870 123.696 122.820 0.010 0.000 2.070 337 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 337 A C 2.092 179.675 177.584 -0.002 0.000 1.159 337 A CA 0.958 53.009 52.037 0.023 0.000 0.656 337 A CB -0.633 18.391 19.000 0.041 0.000 0.800 337 A HN 0.526 nan 8.150 nan 0.000 0.453 338 V N -0.250 119.648 119.914 -0.027 0.000 2.323 338 V HA -0.202 3.918 4.120 -0.001 0.000 0.244 338 V C 2.325 178.383 176.094 -0.059 0.000 1.041 338 V CA 1.875 64.138 62.300 -0.061 0.000 1.025 338 V CB -0.523 31.260 31.823 -0.066 0.000 0.656 338 V HN 0.582 nan 8.190 nan 0.000 0.451 339 I N 0.674 121.222 120.570 -0.036 0.000 2.500 339 I HA -0.052 4.117 4.170 -0.001 0.000 0.252 339 I C 2.160 178.285 176.117 0.012 0.000 1.142 339 I CA 1.384 62.676 61.300 -0.014 0.000 1.451 339 I CB -0.390 37.615 38.000 0.008 0.000 1.093 339 I HN 0.425 nan 8.210 nan 0.000 0.430 340 G N 1.054 109.860 108.800 0.010 0.000 3.233 340 G HA2 0.032 3.991 3.960 -0.001 0.000 0.227 340 G HA3 0.032 3.991 3.960 -0.001 0.000 0.227 340 G C 0.390 175.324 174.900 0.056 0.000 1.175 340 G CA -0.339 44.772 45.100 0.019 0.000 0.781 340 G HN 0.205 nan 8.290 nan 0.000 0.542 341 K N 1.414 121.854 120.400 0.067 0.000 2.448 341 K HA 0.305 4.624 4.320 -0.001 0.000 0.278 341 K C 0.112 176.811 176.600 0.165 0.000 1.009 341 K CA 0.387 56.776 56.287 0.170 0.000 0.995 341 K CB 0.619 33.120 32.500 0.002 0.000 0.917 341 K HN 0.260 nan 8.250 nan 0.000 0.481 342 T N 0.395 115.084 114.554 0.225 0.000 2.909 342 T HA 0.388 4.737 4.350 -0.001 0.000 0.299 342 T C -0.453 174.324 174.700 0.128 0.000 1.073 342 T CA -1.193 60.987 62.100 0.133 0.000 0.999 342 T CB 1.640 70.564 68.868 0.093 0.000 1.098 342 T HN 0.418 nan 8.240 nan 0.000 0.477 343 R N 1.773 122.332 120.500 0.098 0.000 2.428 343 R HA 0.368 4.707 4.340 -0.001 0.000 0.294 343 R C -0.478 175.896 176.300 0.123 0.000 1.000 343 R CA -0.781 55.386 56.100 0.112 0.000 0.960 343 R CB 1.054 31.439 30.300 0.141 0.000 1.076 343 R HN 0.773 nan 8.270 nan 0.000 0.475 344 H N 3.879 122.919 119.070 -0.050 0.000 2.505 344 H HA 0.271 4.826 4.556 -0.001 0.000 0.338 344 H C -0.418 174.776 175.328 -0.225 0.000 1.057 344 H CA -0.712 55.262 56.048 -0.124 0.000 1.202 344 H CB 0.993 30.643 29.762 -0.186 0.000 1.466 344 H HN 0.504 nan 8.280 nan 0.000 0.499 345 I N 5.918 125.983 120.570 -0.841 0.000 2.483 345 I HA 0.029 4.198 4.170 -0.001 0.000 0.291 345 I C 1.151 176.863 176.117 -0.674 0.000 1.112 345 I CA 0.134 60.838 61.300 -0.993 0.000 1.350 345 I CB -0.039 37.167 38.000 -1.324 0.000 1.419 345 I HN 0.345 nan 8.210 nan 0.000 0.523 346 R N 6.406 126.699 120.500 -0.344 0.000 2.523 346 R HA -0.018 4.321 4.340 -0.001 0.000 0.281 346 R C -0.646 175.604 176.300 -0.084 0.000 0.969 346 R CA 0.495 56.495 56.100 -0.167 0.000 1.093 346 R CB 0.207 30.449 30.300 -0.097 0.000 0.917 346 R HN 0.756 nan 8.270 nan 0.000 0.408 347 H N -0.438 118.621 119.070 -0.017 0.000 3.037 347 H HA 0.389 4.944 4.556 -0.001 0.000 0.355 347 H C -0.996 174.341 175.328 0.015 0.000 1.263 347 H CA -0.773 55.290 56.048 0.025 0.000 1.129 347 H CB 0.852 30.685 29.762 0.119 0.000 1.861 347 H HN 0.587 nan 8.280 nan 0.000 0.546 348 S N 0.490 116.288 115.700 0.164 0.000 2.655 348 S HA 0.344 4.813 4.470 -0.001 0.000 0.265 348 S C 0.441 175.137 174.600 0.161 0.000 1.240 348 S CA -0.991 57.255 58.200 0.078 0.000 0.986 348 S CB 1.117 64.338 63.200 0.034 0.000 0.985 348 S HN 0.865 nan 8.310 nan 0.000 0.562 349 R N 0.700 121.228 120.500 0.048 0.000 2.539 349 R HA 0.226 4.565 4.340 -0.001 0.000 0.275 349 R C -1.014 175.288 176.300 0.004 0.000 1.077 349 R CA 0.149 56.263 56.100 0.023 0.000 1.097 349 R CB -0.114 30.154 30.300 -0.055 0.000 1.018 349 R HN 0.672 nan 8.270 nan 0.000 0.483 350 D N 3.329 123.716 120.400 -0.022 0.000 2.210 350 D HA 0.134 4.774 4.640 -0.001 0.000 0.249 350 D C -0.319 175.961 176.300 -0.033 0.000 1.078 350 D CA -0.342 53.618 54.000 -0.066 0.000 0.875 350 D CB 1.187 41.894 40.800 -0.155 0.000 1.175 350 D HN 0.290 nan 8.370 nan 0.000 0.440 351 K N 1.795 122.180 120.400 -0.026 0.000 2.436 351 K HA -0.045 4.274 4.320 -0.001 0.000 0.275 351 K C 0.407 177.026 176.600 0.031 0.000 0.999 351 K CA 0.103 56.392 56.287 0.004 0.000 0.980 351 K CB 0.549 33.050 32.500 0.002 0.000 0.919 351 K HN 0.356 nan 8.250 nan 0.000 0.484 352 K N 0.745 121.184 120.400 0.065 0.000 3.423 352 K HA -0.206 4.114 4.320 -0.001 0.000 0.306 352 K C -0.257 176.451 176.600 0.181 0.000 1.331 352 K CA 0.889 57.246 56.287 0.118 0.000 0.905 352 K CB -1.797 30.780 32.500 0.127 0.000 1.332 352 K HN 0.705 nan 8.250 nan 0.000 0.473 353 N N 0.943 119.732 118.700 0.148 0.000 2.598 353 N HA 0.093 4.832 4.740 -0.001 0.000 0.295 353 N C -0.959 174.675 175.510 0.206 0.000 1.729 353 N CA -0.180 53.001 53.050 0.220 0.000 0.877 353 N CB 0.659 39.235 38.487 0.148 0.000 1.405 353 N HN 0.102 nan 8.380 nan 0.000 0.491 354 E N 0.447 120.745 120.200 0.163 0.000 2.392 354 E HA 0.254 4.603 4.350 -0.001 0.000 0.259 354 E C -2.255 174.471 176.600 0.210 0.000 1.108 354 E CA -1.439 55.032 56.400 0.118 0.000 0.916 354 E CB 0.143 29.896 29.700 0.088 0.000 0.989 354 E HN 0.230 nan 8.360 nan 0.000 0.432 355 P HA -0.092 nan 4.420 nan 0.000 0.263 355 P C -0.687 176.773 177.300 0.267 0.000 1.175 355 P CA 0.252 63.553 63.100 0.334 0.000 0.761 355 P CB 0.338 32.168 31.700 0.218 0.000 0.794 356 N N 5.104 123.961 118.700 0.261 0.000 2.469 356 N HA 0.105 4.844 4.740 -0.001 0.000 0.239 356 N C -1.417 174.137 175.510 0.074 0.000 1.053 356 N CA -2.461 50.683 53.050 0.156 0.000 0.937 356 N CB 0.194 38.766 38.487 0.141 0.000 1.163 356 N HN 0.201 nan 8.380 nan 0.000 0.509 357 P HA -0.194 nan 4.420 nan 0.000 0.219 357 P C 0.468 177.861 177.300 0.155 0.000 1.146 357 P CA 1.353 64.565 63.100 0.187 0.000 0.808 357 P CB 0.439 32.242 31.700 0.172 0.000 0.779 358 Q N -0.176 119.660 119.800 0.060 0.000 2.378 358 Q HA -0.075 4.265 4.340 -0.001 0.000 0.205 358 Q C 2.465 178.424 176.000 -0.069 0.000 0.954 358 Q CA 0.493 56.310 55.803 0.024 0.000 0.901 358 Q CB -0.412 28.316 28.738 -0.017 0.000 0.981 358 Q HN 0.434 nan 8.270 nan 0.000 0.483 359 R N 0.358 120.741 120.500 -0.195 0.000 2.117 359 R HA -0.181 4.158 4.340 -0.001 0.000 0.243 359 R C 1.491 177.665 176.300 -0.209 0.000 1.143 359 R CA 1.720 57.673 56.100 -0.246 0.000 0.968 359 R CB -0.770 29.358 30.300 -0.288 0.000 0.863 359 R HN 0.168 nan 8.270 nan 0.000 0.444 360 F N 1.671 121.666 119.950 0.076 0.000 2.102 360 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 360 F C 2.261 178.088 175.800 0.046 0.000 1.105 360 F CA 1.647 59.681 58.000 0.055 0.000 1.239 360 F CB -0.611 38.414 39.000 0.042 0.000 0.991 360 F HN 0.126 nan 8.300 nan 0.000 0.474 361 D N -0.101 120.440 120.400 0.235 0.000 2.144 361 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 361 D C 2.232 178.656 176.300 0.207 0.000 0.978 361 D CA 1.054 55.173 54.000 0.198 0.000 0.833 361 D CB 0.035 40.956 40.800 0.202 0.000 0.961 361 D HN 0.069 nan 8.370 nan 0.000 0.470 362 R N -0.187 120.375 120.500 0.102 0.000 2.092 362 R HA -0.017 4.323 4.340 -0.001 0.000 0.231 362 R C 2.391 178.794 176.300 0.172 0.000 1.119 362 R CA 0.913 57.052 56.100 0.065 0.000 0.970 362 R CB -0.229 29.888 30.300 -0.306 0.000 0.864 362 R HN 0.338 nan 8.270 nan 0.000 0.440 363 I N 0.517 121.186 120.570 0.164 0.000 2.394 363 I HA -0.215 3.955 4.170 -0.001 0.000 0.251 363 I C 2.430 178.589 176.117 0.071 0.000 1.136 363 I CA 0.980 62.364 61.300 0.140 0.000 1.425 363 I CB -0.298 37.760 38.000 0.096 0.000 1.079 363 I HN 0.186 nan 8.210 nan 0.000 0.425 364 A N -0.101 122.713 122.820 -0.010 0.000 2.015 364 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 364 A C 1.504 178.909 177.584 -0.298 0.000 1.163 364 A CA 1.332 53.258 52.037 -0.185 0.000 0.646 364 A CB -0.801 17.997 19.000 -0.337 0.000 0.806 364 A HN 0.529 nan 8.150 nan 0.000 0.448 365 H N -1.366 117.766 119.070 0.104 0.000 2.487 365 H HA 0.185 4.741 4.556 -0.001 0.000 0.290 365 H C 1.525 176.930 175.328 0.128 0.000 1.081 365 H CA 0.452 56.556 56.048 0.093 0.000 1.116 365 H CB 0.209 30.004 29.762 0.055 0.000 1.560 365 H HN 0.314 nan 8.280 nan 0.000 0.548 366 T N 0.321 115.025 114.554 0.250 0.000 2.665 366 T HA -0.254 4.096 4.350 -0.001 0.000 0.268 366 T C 2.005 176.897 174.700 0.319 0.000 1.035 366 T CA 1.535 63.794 62.100 0.265 0.000 1.151 366 T CB 0.056 69.045 68.868 0.202 0.000 0.862 366 T HN 0.423 nan 8.240 nan 0.000 0.438 367 K N 0.855 121.497 120.400 0.402 0.000 2.074 367 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 367 K C 1.923 178.545 176.600 0.037 0.000 1.048 367 K CA 1.791 58.122 56.287 0.073 0.000 0.926 367 K CB -0.064 32.198 32.500 -0.397 0.000 0.713 367 K HN 0.401 nan 8.250 nan 0.000 0.444 368 E N -1.007 119.238 120.200 0.074 0.000 2.481 368 E HA -0.055 4.295 4.350 -0.001 0.000 0.195 368 E C 1.343 177.976 176.600 0.055 0.000 1.047 368 E CA 1.235 57.666 56.400 0.052 0.000 0.867 368 E CB 0.510 30.250 29.700 0.066 0.000 0.858 368 E HN 0.514 nan 8.360 nan 0.000 0.513 369 T N -2.352 112.254 114.554 0.086 0.000 2.964 369 T HA 0.051 4.401 4.350 -0.001 0.000 0.249 369 T C 1.922 176.658 174.700 0.060 0.000 1.000 369 T CA 0.098 62.239 62.100 0.068 0.000 0.992 369 T CB -0.244 68.675 68.868 0.085 0.000 1.087 369 T HN 0.173 nan 8.240 nan 0.000 0.489 370 M N 1.352 120.998 119.600 0.077 0.000 2.144 370 M HA 0.055 4.534 4.480 -0.001 0.000 0.260 370 M C 1.744 178.047 176.300 0.005 0.000 1.067 370 M CA 1.794 57.121 55.300 0.046 0.000 1.095 370 M CB -1.096 31.546 32.600 0.070 0.000 1.365 370 M HN 0.144 nan 8.290 nan 0.000 0.406 371 L N -0.252 120.976 121.223 0.008 0.000 2.492 371 L HA 0.062 4.401 4.340 -0.001 0.000 0.223 371 L C 1.852 178.716 176.870 -0.010 0.000 1.132 371 L CA 0.215 55.048 54.840 -0.012 0.000 0.850 371 L CB -0.296 41.758 42.059 -0.009 0.000 0.966 371 L HN 0.367 nan 8.230 nan 0.000 0.454 372 S N -1.734 113.967 115.700 0.002 0.000 2.497 372 S HA 0.016 4.485 4.470 -0.001 0.000 0.218 372 S C 0.331 174.937 174.600 0.010 0.000 1.023 372 S CA -0.107 58.096 58.200 0.006 0.000 0.913 372 S CB 0.237 63.443 63.200 0.010 0.000 0.800 372 S HN 0.284 nan 8.310 nan 0.000 0.505 373 D N 0.728 121.135 120.400 0.013 0.000 2.461 373 D HA 0.592 5.231 4.640 -0.001 0.000 0.240 373 D C 0.171 176.465 176.300 -0.009 0.000 1.094 373 D CA -0.034 53.977 54.000 0.019 0.000 0.868 373 D CB 0.477 41.304 40.800 0.045 0.000 1.062 373 D HN 0.255 nan 8.370 nan 0.000 0.530 374 G N 1.913 110.697 108.800 -0.026 0.000 2.498 374 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.181 374 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.181 374 G C 0.177 175.038 174.900 -0.065 0.000 1.169 374 G CA -0.444 44.608 45.100 -0.081 0.000 0.992 374 G HN 0.316 nan 8.290 nan 0.000 0.490 375 L N 1.870 123.020 121.223 -0.122 0.000 2.013 375 L HA -0.077 4.263 4.340 -0.001 0.000 0.212 375 L C 2.814 179.691 176.870 0.012 0.000 1.073 375 L CA 2.797 57.610 54.840 -0.046 0.000 0.753 375 L CB -0.857 41.146 42.059 -0.094 0.000 0.890 375 L HN 0.747 nan 8.230 nan 0.000 0.432 376 N N -1.499 117.194 118.700 -0.012 0.000 2.453 376 N HA -0.125 4.614 4.740 -0.001 0.000 0.183 376 N C 1.229 176.752 175.510 0.022 0.000 1.041 376 N CA 1.270 54.325 53.050 0.009 0.000 0.900 376 N CB -0.539 37.946 38.487 -0.005 0.000 0.961 376 N HN 0.464 nan 8.380 nan 0.000 0.443 377 S N -1.346 114.369 115.700 0.026 0.000 2.749 377 S HA 0.267 4.737 4.470 -0.001 0.000 0.246 377 S C 0.045 174.684 174.600 0.065 0.000 1.023 377 S CA -0.887 57.336 58.200 0.040 0.000 1.012 377 S CB -0.456 62.765 63.200 0.034 0.000 0.942 377 S HN 0.178 nan 8.310 nan 0.000 0.531 378 L N 3.927 125.200 121.223 0.083 0.000 2.360 378 L HA 0.612 4.952 4.340 -0.001 0.000 0.276 378 L C -0.218 176.756 176.870 0.174 0.000 1.121 378 L CA 0.850 55.774 54.840 0.140 0.000 0.845 378 L CB 0.766 42.929 42.059 0.173 0.000 1.143 378 L HN 0.443 nan 8.230 nan 0.000 0.452 379 T N 2.520 117.192 114.554 0.197 0.000 2.912 379 T HA 0.770 5.120 4.350 -0.001 0.000 0.299 379 T C -0.824 174.036 174.700 0.266 0.000 1.052 379 T CA -0.533 61.651 62.100 0.140 0.000 0.996 379 T CB 1.450 70.363 68.868 0.075 0.000 1.070 379 T HN 0.711 nan 8.240 nan 0.000 0.465 380 Y N -0.329 120.007 120.300 0.060 0.000 2.741 380 Y HA 0.772 5.321 4.550 -0.001 0.000 0.339 380 Y C -1.855 174.080 175.900 0.058 0.000 1.226 380 Y CA -1.706 56.433 58.100 0.065 0.000 1.072 380 Y CB 1.436 39.933 38.460 0.062 0.000 1.331 380 Y HN 0.691 nan 8.280 nan 0.000 0.453 381 M N 2.755 122.487 119.600 0.221 0.000 2.204 381 M HA 0.419 4.899 4.480 -0.001 0.000 0.293 381 M C -1.672 174.758 176.300 0.216 0.000 0.994 381 M CA -0.798 54.568 55.300 0.110 0.000 0.925 381 M CB 2.128 34.771 32.600 0.073 0.000 1.577 381 M HN 0.681 nan 8.290 nan 0.000 0.439 382 V N 6.037 126.070 119.914 0.198 0.000 2.427 382 V HA 0.124 4.244 4.120 -0.001 0.000 0.268 382 V C 1.254 177.421 176.094 0.122 0.000 1.046 382 V CA 0.172 62.590 62.300 0.198 0.000 0.970 382 V CB 0.649 32.590 31.823 0.196 0.000 1.001 382 V HN 0.815 nan 8.190 nan 0.000 0.476 383 L N 3.530 124.823 121.223 0.116 0.000 2.416 383 L HA 0.373 4.713 4.340 -0.001 0.000 0.216 383 L C 0.866 177.781 176.870 0.074 0.000 1.098 383 L CA 0.597 55.490 54.840 0.088 0.000 0.840 383 L CB 0.171 42.284 42.059 0.091 0.000 0.981 383 L HN 0.769 nan 8.230 nan 0.000 0.462 384 E N -0.514 119.734 120.200 0.081 0.000 2.401 384 E HA 0.372 4.721 4.350 -0.001 0.000 0.283 384 E C -1.897 174.735 176.600 0.055 0.000 1.053 384 E CA -0.480 55.955 56.400 0.059 0.000 0.842 384 E CB 2.247 31.982 29.700 0.057 0.000 1.222 384 E HN -0.238 nan 8.360 nan 0.000 0.429 385 V N 2.953 122.879 119.914 0.020 0.000 2.577 385 V HA 0.400 4.519 4.120 -0.001 0.000 0.303 385 V C -1.024 175.015 176.094 -0.091 0.000 1.042 385 V CA -0.662 61.635 62.300 -0.005 0.000 0.872 385 V CB 1.712 33.544 31.823 0.015 0.000 0.998 385 V HN 0.641 nan 8.190 nan 0.000 0.423 386 Q N 3.777 123.467 119.800 -0.182 0.000 2.325 386 Q HA 0.542 4.881 4.340 -0.001 0.000 0.270 386 Q C -0.529 175.104 176.000 -0.612 0.000 1.020 386 Q CA -0.463 55.080 55.803 -0.433 0.000 0.785 386 Q CB 2.610 31.009 28.738 -0.567 0.000 1.259 386 Q HN 0.523 nan 8.270 nan 0.000 0.452 387 R N 2.829 123.011 120.500 -0.531 0.000 2.287 387 R HA 0.268 4.607 4.340 -0.001 0.000 0.327 387 R C -0.938 175.056 176.300 -0.510 0.000 1.109 387 R CA -0.209 55.626 56.100 -0.441 0.000 1.013 387 R CB 0.428 30.585 30.300 -0.238 0.000 1.126 387 R HN 0.600 nan 8.270 nan 0.000 0.503 388 Y N 3.140 123.215 120.300 -0.376 0.000 2.326 388 Y HA 0.167 4.717 4.550 -0.001 0.000 0.324 388 Y C -0.900 174.847 175.900 -0.256 0.000 1.291 388 Y CA -2.126 55.756 58.100 -0.364 0.000 1.348 388 Y CB 0.479 38.565 38.460 -0.623 0.000 1.294 388 Y HN 0.432 nan 8.280 nan 0.000 0.525 389 P HA -0.146 nan 4.420 nan 0.000 0.219 389 P C 0.661 177.968 177.300 0.012 0.000 1.146 389 P CA 1.679 64.777 63.100 -0.002 0.000 0.808 389 P CB 0.346 32.050 31.700 0.007 0.000 0.779 390 L N -2.658 118.630 121.223 0.109 0.000 2.693 390 L HA 0.237 4.577 4.340 -0.001 0.000 0.235 390 L C 0.418 177.624 176.870 0.560 0.000 1.127 390 L CA -0.318 54.691 54.840 0.282 0.000 0.914 390 L CB -0.085 42.199 42.059 0.376 0.000 1.193 390 L HN 0.046 nan 8.230 nan 0.000 0.502 391 Y N -4.473 115.917 120.300 0.149 0.000 2.765 391 Y HA 0.370 4.920 4.550 -0.001 0.000 0.350 391 Y C -1.026 174.872 175.900 -0.005 0.000 1.196 391 Y CA -1.317 56.818 58.100 0.057 0.000 1.119 391 Y CB 0.452 38.949 38.460 0.061 0.000 1.368 391 Y HN -0.322 nan 8.280 nan 0.000 0.463 392 T N 2.892 117.363 114.554 -0.138 0.000 2.767 392 T HA 0.345 4.694 4.350 -0.001 0.000 0.284 392 T C -0.896 173.822 174.700 0.030 0.000 0.973 392 T CA -0.765 61.221 62.100 -0.190 0.000 0.996 392 T CB 0.862 69.572 68.868 -0.263 0.000 0.927 392 T HN 0.594 nan 8.240 nan 0.000 0.456 393 K N 4.512 124.921 120.400 0.014 0.000 2.293 393 K HA 0.486 4.806 4.320 -0.001 0.000 0.267 393 K C -0.914 175.745 176.600 0.098 0.000 1.010 393 K CA -0.567 55.810 56.287 0.149 0.000 0.875 393 K CB 0.516 33.179 32.500 0.271 0.000 1.106 393 K HN 0.575 nan 8.250 nan 0.000 0.450 394 I N 3.985 124.634 120.570 0.132 0.000 2.354 394 I HA 0.142 4.312 4.170 -0.001 0.000 0.286 394 I C -0.263 175.932 176.117 0.130 0.000 1.007 394 I CA -0.709 60.666 61.300 0.126 0.000 1.167 394 I CB 1.948 40.035 38.000 0.145 0.000 1.320 394 I HN 0.508 nan 8.210 nan 0.000 0.458 395 T N 6.545 121.175 114.554 0.127 0.000 2.728 395 T HA 0.434 4.784 4.350 -0.001 0.000 0.296 395 T C -0.039 174.742 174.700 0.136 0.000 0.940 395 T CA -0.437 61.748 62.100 0.141 0.000 1.013 395 T CB 0.991 69.942 68.868 0.138 0.000 0.912 395 T HN 0.440 nan 8.240 nan 0.000 0.484 396 V N 0.709 120.704 119.914 0.136 0.000 2.823 396 V HA 0.696 4.816 4.120 -0.001 0.000 0.312 396 V C -0.805 175.375 176.094 0.144 0.000 1.072 396 V CA -1.195 61.193 62.300 0.148 0.000 0.937 396 V CB 2.298 34.195 31.823 0.123 0.000 1.013 396 V HN 0.627 nan 8.190 nan 0.000 0.430 397 D N 3.201 123.700 120.400 0.165 0.000 2.396 397 D HA 0.375 5.014 4.640 -0.001 0.000 0.225 397 D C 0.584 176.996 176.300 0.186 0.000 1.121 397 D CA -0.488 53.604 54.000 0.153 0.000 0.853 397 D CB 1.348 42.226 40.800 0.130 0.000 1.043 397 D HN 0.803 nan 8.370 nan 0.000 0.500 398 I N 1.218 121.896 120.570 0.180 0.000 3.889 398 I HA 0.493 4.662 4.170 -0.001 0.000 0.332 398 I C 0.891 177.191 176.117 0.305 0.000 1.493 398 I CA -0.414 61.012 61.300 0.210 0.000 1.158 398 I CB -0.067 37.997 38.000 0.108 0.000 1.117 398 I HN 0.433 nan 8.210 nan 0.000 0.411 399 G N 2.127 111.073 108.800 0.244 0.000 2.642 399 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.231 399 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.231 399 G C -0.161 174.833 174.900 0.156 0.000 1.338 399 G CA -0.041 45.185 45.100 0.210 0.000 0.883 399 G HN 0.837 nan 8.290 nan 0.000 0.570 400 T N -1.512 112.967 114.554 -0.124 0.000 2.883 400 T HA 0.797 5.146 4.350 -0.001 0.000 0.296 400 T C -2.948 171.066 174.700 -1.142 0.000 1.117 400 T CA -0.686 61.045 62.100 -0.615 0.000 1.006 400 T CB 2.660 71.337 68.868 -0.319 0.000 1.191 400 T HN 0.830 nan 8.240 nan 0.000 0.508 401 P HA 0.531 nan 4.420 nan 0.000 0.269 401 P C -0.535 176.418 177.300 -0.579 0.000 1.209 401 P CA -0.002 62.193 63.100 -1.509 0.000 0.776 401 P CB 0.780 31.712 31.700 -1.281 0.000 0.876 402 S N 0.000 115.514 115.700 -0.311 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 402 S CA 0.000 58.111 58.200 -0.148 0.000 1.107 402 S CB 0.000 63.123 63.200 -0.128 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517