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 2frp_1_F DATA FIRST_RESID 128 DATA SEQUENCE GLRRLTIRDL LAQGRTSSNA LEYVREEVFT NNADVVAEKA LKPESDITFS DATA SEQUENCE KQTANVKTIA HWVQASRQVM DDAPMLQSYI NNRLMYGLAL KEEGQLLNGD DATA SEQUENCE GTGDNLEGLN KVATAYDTSL NATGDTRADI IAHAIYQVTE SEFSASGIVL DATA SEQUENCE NPRDWHNIAL LKDNEGRYIF GGPQAFTSNI MWGLPVVPTK AQAAGTFTVG DATA SEQUENCE GFDMASQVWD RMDATVEVSR EDRDNFVKNM LTILCEERLA LAHYRPTAII DATA SEQUENCE KGTFSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G C 0.000 174.897 174.900 -0.005 0.000 0.946 128 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 129 L N 1.911 123.128 121.223 -0.011 0.000 2.719 129 L HA 0.513 4.853 4.340 0.000 0.000 0.236 129 L C 0.957 177.825 176.870 -0.004 0.000 1.285 129 L CA -0.605 54.226 54.840 -0.014 0.000 1.222 129 L CB -0.207 41.837 42.059 -0.024 0.000 1.493 129 L HN 0.415 nan 8.230 nan 0.000 0.415 130 R N 1.229 121.728 120.500 -0.002 0.000 2.325 130 R HA 0.114 4.454 4.340 0.000 0.000 0.323 130 R C 0.987 177.281 176.300 -0.010 0.000 1.177 130 R CA -0.104 55.994 56.100 -0.003 0.000 1.018 130 R CB 0.120 30.418 30.300 -0.003 0.000 1.070 130 R HN 0.462 nan 8.270 nan 0.000 0.495 131 R N 3.838 124.333 120.500 -0.009 0.000 2.386 131 R HA -0.065 4.275 4.340 0.000 0.000 0.216 131 R C -0.175 176.095 176.300 -0.051 0.000 1.119 131 R CA 0.078 56.164 56.100 -0.023 0.000 1.158 131 R CB -0.278 30.021 30.300 -0.002 0.000 1.057 131 R HN 0.549 nan 8.270 nan 0.000 0.489 132 L N 0.911 122.105 121.223 -0.047 0.000 3.634 132 L HA -0.204 4.136 4.340 0.000 0.000 0.647 132 L C -0.607 176.215 176.870 -0.080 0.000 1.199 132 L CA 0.990 55.790 54.840 -0.066 0.000 1.027 132 L CB -1.833 40.172 42.059 -0.090 0.000 1.511 132 L HN 0.211 nan 8.230 nan 0.000 0.855 133 T N 3.076 117.593 114.554 -0.061 0.000 2.765 133 T HA -0.048 4.302 4.350 0.000 0.000 0.275 133 T C 1.853 176.496 174.700 -0.096 0.000 1.007 133 T CA 0.870 62.931 62.100 -0.066 0.000 1.175 133 T CB 0.063 68.902 68.868 -0.048 0.000 0.993 133 T HN 0.541 nan 8.240 nan 0.000 0.510 134 I N 4.610 125.112 120.570 -0.112 0.000 2.399 134 I HA -0.211 3.959 4.170 0.000 0.000 0.254 134 I C 2.585 178.622 176.117 -0.134 0.000 1.146 134 I CA 1.551 62.761 61.300 -0.151 0.000 1.412 134 I CB -0.165 37.752 38.000 -0.138 0.000 1.076 134 I HN 0.669 nan 8.210 nan 0.000 0.432 135 R N 0.706 121.148 120.500 -0.097 0.000 2.073 135 R HA -0.211 4.129 4.340 0.000 0.000 0.234 135 R C 1.787 178.036 176.300 -0.085 0.000 1.134 135 R CA 2.079 58.128 56.100 -0.085 0.000 0.952 135 R CB -0.421 29.837 30.300 -0.070 0.000 0.850 135 R HN 0.366 nan 8.270 nan 0.000 0.433 136 D N 1.036 121.389 120.400 -0.079 0.000 2.190 136 D HA -0.178 4.462 4.640 0.000 0.000 0.200 136 D C 1.918 178.179 176.300 -0.066 0.000 0.992 136 D CA 1.074 55.034 54.000 -0.067 0.000 0.854 136 D CB -0.124 40.642 40.800 -0.057 0.000 0.936 136 D HN 0.345 nan 8.370 nan 0.000 0.462 137 L N -0.131 121.037 121.223 -0.091 0.000 2.362 137 L HA -0.025 4.315 4.340 0.000 0.000 0.219 137 L C 0.940 177.809 176.870 -0.002 0.000 1.134 137 L CA 0.423 55.215 54.840 -0.080 0.000 0.807 137 L CB -0.121 41.793 42.059 -0.241 0.000 0.927 137 L HN -0.056 nan 8.230 nan 0.000 0.447 138 L N -1.109 120.093 121.223 -0.035 0.000 2.313 138 L HA 0.579 4.919 4.340 0.000 0.000 0.268 138 L C 0.346 177.158 176.870 -0.096 0.000 1.010 138 L CA -0.883 53.934 54.840 -0.039 0.000 0.814 138 L CB 1.315 43.340 42.059 -0.057 0.000 1.304 138 L HN -0.195 nan 8.230 nan 0.000 0.441 139 A N 1.209 123.946 122.820 -0.138 0.000 2.488 139 A HA 0.313 4.633 4.320 0.000 0.000 0.249 139 A C -0.357 177.058 177.584 -0.282 0.000 1.083 139 A CA -0.024 51.902 52.037 -0.184 0.000 0.768 139 A CB -0.037 18.853 19.000 -0.184 0.000 1.017 139 A HN 0.727 nan 8.150 nan 0.000 0.496 140 Q N 1.452 121.096 119.800 -0.261 0.000 2.394 140 Q HA 0.526 4.866 4.340 0.000 0.000 0.259 140 Q C 0.178 175.957 176.000 -0.368 0.000 1.021 140 Q CA -0.208 55.422 55.803 -0.289 0.000 0.805 140 Q CB 1.953 30.591 28.738 -0.166 0.000 1.226 140 Q HN 0.865 nan 8.270 nan 0.000 0.476 141 G N 1.975 110.401 108.800 -0.623 0.000 2.498 141 G HA2 0.636 4.596 3.960 0.000 0.000 0.312 141 G HA3 0.636 4.596 3.960 0.000 0.000 0.312 141 G C -0.838 173.932 174.900 -0.217 0.000 1.230 141 G CA -0.699 44.012 45.100 -0.648 0.000 0.968 141 G HN 0.403 nan 8.290 nan 0.000 0.481 142 R N -0.309 120.241 120.500 0.084 0.000 2.604 142 R HA 0.692 5.032 4.340 0.000 0.000 0.287 142 R C -0.246 176.306 176.300 0.420 0.000 0.970 142 R CA -0.514 55.724 56.100 0.229 0.000 0.946 142 R CB 2.107 32.480 30.300 0.121 0.000 1.127 142 R HN 0.540 nan 8.270 nan 0.000 0.473 143 T N -1.181 113.562 114.554 0.315 0.000 2.724 143 T HA 0.393 4.743 4.350 0.000 0.000 0.274 143 T C -0.282 174.479 174.700 0.102 0.000 0.984 143 T CA -0.330 61.888 62.100 0.197 0.000 1.024 143 T CB 1.175 70.118 68.868 0.125 0.000 1.320 143 T HN 0.617 nan 8.240 nan 0.000 0.555 144 S N -0.186 115.542 115.700 0.048 0.000 2.967 144 S HA 0.374 4.844 4.470 0.000 0.000 0.236 144 S C -0.319 174.285 174.600 0.007 0.000 0.804 144 S CA -0.554 57.665 58.200 0.031 0.000 1.223 144 S CB -0.248 62.971 63.200 0.032 0.000 1.268 144 S HN 0.473 nan 8.310 nan 0.000 0.573 145 S N 1.592 117.287 115.700 -0.009 0.000 2.745 145 S HA 0.507 4.977 4.470 0.000 0.000 0.306 145 S C 0.828 175.413 174.600 -0.025 0.000 1.137 145 S CA -0.638 57.547 58.200 -0.025 0.000 0.900 145 S CB 1.457 64.627 63.200 -0.050 0.000 1.176 145 S HN 0.291 nan 8.310 nan 0.000 0.520 146 N N 0.595 119.278 118.700 -0.029 0.000 2.188 146 N HA 0.063 4.803 4.740 0.000 0.000 0.184 146 N C 0.067 175.557 175.510 -0.034 0.000 1.018 146 N CA 1.497 54.532 53.050 -0.025 0.000 0.858 146 N CB -0.059 38.413 38.487 -0.026 0.000 0.989 146 N HN 0.693 nan 8.380 nan 0.000 0.426 147 A N -1.325 121.461 122.820 -0.057 0.000 2.524 147 A HA 0.649 4.969 4.320 0.000 0.000 0.303 147 A C -1.854 175.654 177.584 -0.126 0.000 1.195 147 A CA -0.734 51.259 52.037 -0.075 0.000 0.651 147 A CB 0.571 19.532 19.000 -0.064 0.000 1.323 147 A HN 0.074 nan 8.150 nan 0.000 0.479 148 L N 0.172 121.306 121.223 -0.148 0.000 2.401 148 L HA 0.595 4.935 4.340 0.000 0.000 0.266 148 L C -0.841 175.920 176.870 -0.181 0.000 0.991 148 L CA -0.319 54.397 54.840 -0.207 0.000 0.818 148 L CB 2.278 44.146 42.059 -0.318 0.000 1.321 148 L HN 0.782 nan 8.230 nan 0.000 0.413 149 E N 2.545 122.643 120.200 -0.170 0.000 2.220 149 E HA 0.393 4.743 4.350 0.000 0.000 0.256 149 E C -1.744 174.793 176.600 -0.106 0.000 0.881 149 E CA -0.626 55.659 56.400 -0.191 0.000 0.766 149 E CB 1.957 31.573 29.700 -0.140 0.000 1.187 149 E HN 0.400 nan 8.360 nan 0.000 0.419 150 Y N -0.615 119.658 120.300 -0.045 0.000 2.549 150 Y HA 0.740 5.290 4.550 0.000 0.000 0.339 150 Y C -0.723 175.169 175.900 -0.013 0.000 1.053 150 Y CA -1.480 56.589 58.100 -0.052 0.000 1.105 150 Y CB 0.693 39.103 38.460 -0.084 0.000 1.258 150 Y HN 0.073 nan 8.280 nan 0.000 0.478 151 V N 3.297 123.365 119.914 0.257 0.000 2.448 151 V HA 0.623 4.743 4.120 0.000 0.000 0.295 151 V C -0.416 175.840 176.094 0.270 0.000 1.025 151 V CA -0.953 61.483 62.300 0.226 0.000 0.859 151 V CB 1.177 33.097 31.823 0.161 0.000 0.988 151 V HN 0.934 nan 8.190 nan 0.000 0.431 152 R N 2.545 123.209 120.500 0.274 0.000 2.670 152 R HA 0.622 4.962 4.340 0.000 0.000 0.289 152 R C -0.481 175.864 176.300 0.075 0.000 0.965 152 R CA -0.755 55.452 56.100 0.179 0.000 0.899 152 R CB 2.240 32.651 30.300 0.185 0.000 1.173 152 R HN 0.711 nan 8.270 nan 0.000 0.456 153 E N 2.630 122.788 120.200 -0.071 0.000 2.265 153 E HA -0.032 4.318 4.350 0.000 0.000 0.272 153 E C -0.088 176.386 176.600 -0.210 0.000 1.067 153 E CA -0.209 55.956 56.400 -0.393 0.000 0.900 153 E CB 0.820 30.331 29.700 -0.316 0.000 1.017 153 E HN 0.588 nan 8.360 nan 0.000 0.431 154 E N 3.001 123.064 120.200 -0.229 0.000 2.012 154 E HA -0.001 4.349 4.350 0.000 0.000 0.192 154 E C 0.100 176.658 176.600 -0.070 0.000 0.977 154 E CA 0.815 57.160 56.400 -0.091 0.000 0.832 154 E CB 0.177 29.849 29.700 -0.048 0.000 0.790 154 E HN 0.349 nan 8.360 nan 0.000 0.466 155 V N 2.214 122.081 119.914 -0.079 0.000 2.376 155 V HA 0.175 4.295 4.120 0.000 0.000 0.287 155 V C -0.736 175.359 176.094 0.002 0.000 1.015 155 V CA -0.640 61.650 62.300 -0.017 0.000 0.834 155 V CB 1.089 32.909 31.823 -0.005 0.000 1.001 155 V HN 0.120 nan 8.190 nan 0.000 0.428 156 F N 4.176 124.069 119.950 -0.095 0.000 2.335 156 F HA 0.433 4.960 4.527 0.000 0.000 0.365 156 F C 0.874 176.649 175.800 -0.041 0.000 1.122 156 F CA -0.462 57.493 58.000 -0.076 0.000 1.151 156 F CB 0.852 39.809 39.000 -0.073 0.000 1.282 156 F HN 0.483 nan 8.300 nan 0.000 0.513 157 T N 5.158 119.788 114.554 0.126 0.000 3.185 157 T HA 0.025 4.375 4.350 0.000 0.000 0.287 157 T C 0.058 174.902 174.700 0.239 0.000 1.051 157 T CA -0.236 61.948 62.100 0.140 0.000 1.051 157 T CB -0.822 68.061 68.868 0.025 0.000 1.034 157 T HN 0.522 nan 8.240 nan 0.000 0.685 158 N N 3.121 122.071 118.700 0.417 0.000 2.401 158 N HA 0.112 4.852 4.740 0.000 0.000 0.255 158 N C 0.620 176.232 175.510 0.170 0.000 1.110 158 N CA -0.195 53.091 53.050 0.393 0.000 0.949 158 N CB 0.346 38.949 38.487 0.194 0.000 1.110 158 N HN 0.253 nan 8.380 nan 0.000 0.490 159 N N 1.894 120.676 118.700 0.136 0.000 2.177 159 N HA 0.111 4.851 4.740 0.000 0.000 0.218 159 N C -0.639 174.909 175.510 0.062 0.000 1.182 159 N CA -0.174 52.921 53.050 0.075 0.000 0.882 159 N CB 0.634 39.152 38.487 0.051 0.000 1.052 159 N HN 0.559 nan 8.380 nan 0.000 0.519 160 A N 1.159 124.027 122.820 0.080 0.000 2.553 160 A HA 0.138 4.458 4.320 0.000 0.000 0.258 160 A C 0.050 177.655 177.584 0.036 0.000 1.069 160 A CA 0.675 52.747 52.037 0.058 0.000 0.767 160 A CB -0.089 18.951 19.000 0.067 0.000 0.997 160 A HN 0.259 nan 8.150 nan 0.000 0.512 161 D N 0.882 121.298 120.400 0.027 0.000 2.752 161 D HA 0.486 5.126 4.640 0.000 0.000 0.313 161 D C -0.739 175.570 176.300 0.014 0.000 1.225 161 D CA -0.378 53.633 54.000 0.018 0.000 0.976 161 D CB 1.520 42.330 40.800 0.017 0.000 1.443 161 D HN 0.350 nan 8.370 nan 0.000 0.515 162 V N 0.934 120.854 119.914 0.010 0.000 2.637 162 V HA 0.349 4.469 4.120 0.000 0.000 0.296 162 V C -0.031 176.068 176.094 0.009 0.000 1.046 162 V CA -0.316 61.989 62.300 0.008 0.000 1.066 162 V CB 1.040 32.867 31.823 0.006 0.000 0.968 162 V HN 0.337 nan 8.190 nan 0.000 0.483 163 V N 3.880 123.799 119.914 0.008 0.000 2.495 163 V HA 0.684 4.804 4.120 0.000 0.000 0.298 163 V C 0.509 176.606 176.094 0.006 0.000 1.031 163 V CA -0.679 61.625 62.300 0.008 0.000 0.871 163 V CB 1.538 33.366 31.823 0.009 0.000 0.988 163 V HN 1.047 nan 8.190 nan 0.000 0.432 164 A N 3.236 126.060 122.820 0.005 0.000 2.407 164 A HA 0.383 4.703 4.320 0.000 0.000 0.248 164 A C 0.371 177.958 177.584 0.004 0.000 1.082 164 A CA -0.169 51.871 52.037 0.004 0.000 0.785 164 A CB 0.154 19.157 19.000 0.004 0.000 1.020 164 A HN 0.944 nan 8.150 nan 0.000 0.489 165 E N 1.333 121.536 120.200 0.004 0.000 2.437 165 E HA 0.059 4.409 4.350 0.000 0.000 0.263 165 E C 0.306 176.908 176.600 0.003 0.000 1.030 165 E CA 0.547 56.949 56.400 0.003 0.000 0.934 165 E CB 0.178 29.880 29.700 0.003 0.000 0.943 165 E HN 0.678 nan 8.360 nan 0.000 0.444 166 K N -0.026 120.376 120.400 0.003 0.000 3.078 166 K HA -0.257 4.063 4.320 0.000 0.000 0.261 166 K C -0.999 175.603 176.600 0.003 0.000 0.947 166 K CA 1.015 57.304 56.287 0.003 0.000 0.702 166 K CB -2.214 30.287 32.500 0.003 0.000 1.318 166 K HN 0.372 nan 8.250 nan 0.000 0.473 167 A N 0.221 123.043 122.820 0.004 0.000 2.387 167 A HA 0.725 5.045 4.320 0.000 0.000 0.303 167 A C -0.571 177.016 177.584 0.004 0.000 1.145 167 A CA -0.970 51.069 52.037 0.004 0.000 0.801 167 A CB 1.095 20.097 19.000 0.004 0.000 1.342 167 A HN 0.393 nan 8.150 nan 0.000 0.440 168 L N 0.516 121.742 121.223 0.004 0.000 2.426 168 L HA 0.332 4.672 4.340 0.000 0.000 0.271 168 L C 0.245 177.119 176.870 0.006 0.000 1.169 168 L CA 0.610 55.453 54.840 0.005 0.000 0.836 168 L CB 0.147 42.209 42.059 0.004 0.000 1.112 168 L HN 0.673 nan 8.230 nan 0.000 0.465 169 K N 4.280 124.685 120.400 0.007 0.000 2.106 169 K HA 0.504 4.824 4.320 0.000 0.000 0.246 169 K C -2.247 174.359 176.600 0.010 0.000 0.987 169 K CA -1.637 54.656 56.287 0.009 0.000 0.904 169 K CB 0.294 32.801 32.500 0.010 0.000 1.071 169 K HN 0.499 nan 8.250 nan 0.000 0.453 170 P HA 0.059 nan 4.420 nan 0.000 0.276 170 P C -1.217 176.092 177.300 0.015 0.000 1.230 170 P CA -0.213 62.897 63.100 0.016 0.000 0.776 170 P CB 0.593 32.307 31.700 0.024 0.000 0.888 171 E N 2.149 122.355 120.200 0.010 0.000 2.115 171 E HA 0.314 4.664 4.350 0.000 0.000 0.282 171 E C -0.771 175.828 176.600 -0.002 0.000 0.987 171 E CA -0.383 56.018 56.400 0.002 0.000 0.797 171 E CB 0.562 30.260 29.700 -0.003 0.000 1.086 171 E HN 0.324 nan 8.360 nan 0.000 0.397 172 S N 3.418 119.110 115.700 -0.013 0.000 2.687 172 S HA 0.378 4.848 4.470 0.000 0.000 0.283 172 S C -0.708 173.833 174.600 -0.098 0.000 1.170 172 S CA -0.775 57.401 58.200 -0.040 0.000 1.008 172 S CB 1.364 64.547 63.200 -0.030 0.000 1.026 172 S HN 0.595 nan 8.310 nan 0.000 0.541 173 D N 0.306 120.615 120.400 -0.152 0.000 2.596 173 D HA 0.572 5.212 4.640 0.000 0.000 0.234 173 D C -1.374 174.764 176.300 -0.270 0.000 1.181 173 D CA -0.370 53.537 54.000 -0.154 0.000 0.856 173 D CB 1.666 42.422 40.800 -0.072 0.000 1.498 173 D HN 0.394 nan 8.370 nan 0.000 0.446 174 I N 0.893 121.350 120.570 -0.189 0.000 2.619 174 I HA 0.292 4.462 4.170 0.000 0.000 0.292 174 I C -0.313 175.776 176.117 -0.048 0.000 1.100 174 I CA -0.561 60.611 61.300 -0.214 0.000 1.043 174 I CB 2.480 40.364 38.000 -0.193 0.000 1.239 174 I HN 0.076 nan 8.210 nan 0.000 0.420 175 T N 4.662 119.121 114.554 -0.159 0.000 2.885 175 T HA 0.717 5.067 4.350 0.000 0.000 0.285 175 T C -0.819 173.737 174.700 -0.240 0.000 1.019 175 T CA -0.389 61.684 62.100 -0.045 0.000 1.010 175 T CB 1.393 70.241 68.868 -0.033 0.000 1.022 175 T HN 0.167 nan 8.240 nan 0.000 0.466 176 F N 0.762 120.715 119.950 0.005 0.000 2.664 176 F HA 0.760 5.287 4.527 0.000 0.000 0.329 176 F C 0.328 176.137 175.800 0.016 0.000 1.090 176 F CA -0.804 57.206 58.000 0.017 0.000 0.978 176 F CB 2.106 41.112 39.000 0.010 0.000 1.378 176 F HN 0.621 nan 8.300 nan 0.000 0.495 177 S N -0.030 115.806 115.700 0.227 0.000 2.537 177 S HA 0.422 4.892 4.470 0.000 0.000 0.270 177 S C -1.410 173.244 174.600 0.091 0.000 1.142 177 S CA -1.132 57.140 58.200 0.120 0.000 0.870 177 S CB 1.879 65.126 63.200 0.078 0.000 1.112 177 S HN 0.655 nan 8.310 nan 0.000 0.466 178 K N 1.962 122.377 120.400 0.025 0.000 2.231 178 K HA 0.195 4.515 4.320 0.000 0.000 0.255 178 K C -0.498 176.031 176.600 -0.118 0.000 1.108 178 K CA -0.394 55.870 56.287 -0.039 0.000 0.997 178 K CB 0.221 32.696 32.500 -0.042 0.000 1.549 178 K HN 0.545 nan 8.250 nan 0.000 0.419 179 Q N 1.778 121.451 119.800 -0.212 0.000 2.286 179 Q HA 0.151 4.491 4.340 0.000 0.000 0.257 179 Q C -0.389 175.251 176.000 -0.601 0.000 0.941 179 Q CA 0.209 55.800 55.803 -0.353 0.000 0.912 179 Q CB 1.717 30.276 28.738 -0.297 0.000 1.192 179 Q HN 0.439 nan 8.270 nan 0.000 0.410 180 T N 1.004 115.351 114.554 -0.344 0.000 2.855 180 T HA 0.675 5.025 4.350 0.000 0.000 0.281 180 T C -0.713 173.888 174.700 -0.166 0.000 1.007 180 T CA -0.663 61.273 62.100 -0.273 0.000 1.009 180 T CB 1.500 70.277 68.868 -0.151 0.000 0.983 180 T HN 0.541 nan 8.240 nan 0.000 0.455 181 A N 3.593 126.346 122.820 -0.112 0.000 2.409 181 A HA 0.550 4.870 4.320 0.000 0.000 0.300 181 A C 0.125 177.699 177.584 -0.017 0.000 1.273 181 A CA -0.914 51.123 52.037 -0.001 0.000 0.774 181 A CB 0.232 19.296 19.000 0.106 0.000 1.144 181 A HN 0.748 nan 8.150 nan 0.000 0.472 182 N N 0.626 119.321 118.700 -0.008 0.000 2.415 182 N HA 0.210 4.950 4.740 0.000 0.000 0.248 182 N C -0.336 175.178 175.510 0.007 0.000 1.271 182 N CA 0.077 53.122 53.050 -0.009 0.000 0.913 182 N CB 1.362 39.846 38.487 -0.004 0.000 1.129 182 N HN 0.300 nan 8.380 nan 0.000 0.444 183 V N 2.794 122.710 119.914 0.004 0.000 2.348 183 V HA 0.155 4.275 4.120 0.000 0.000 0.270 183 V C 0.409 176.513 176.094 0.017 0.000 1.037 183 V CA -0.506 61.804 62.300 0.017 0.000 0.872 183 V CB 0.576 32.407 31.823 0.015 0.000 1.002 183 V HN 0.414 nan 8.190 nan 0.000 0.464 184 K N 2.688 123.100 120.400 0.021 0.000 2.095 184 K HA 0.635 4.955 4.320 0.000 0.000 0.252 184 K C -0.043 176.567 176.600 0.017 0.000 0.977 184 K CA -0.484 55.813 56.287 0.017 0.000 0.900 184 K CB 1.753 34.263 32.500 0.016 0.000 1.060 184 K HN 0.557 nan 8.250 nan 0.000 0.449 185 T N 1.598 116.161 114.554 0.015 0.000 2.823 185 T HA 0.623 4.973 4.350 0.000 0.000 0.279 185 T C 0.181 174.887 174.700 0.010 0.000 0.998 185 T CA -0.596 61.514 62.100 0.016 0.000 0.994 185 T CB 0.794 69.674 68.868 0.020 0.000 0.960 185 T HN 0.312 nan 8.240 nan 0.000 0.448 186 I N 2.130 122.702 120.570 0.003 0.000 2.498 186 I HA 0.809 4.979 4.170 0.000 0.000 0.290 186 I C -0.097 176.013 176.117 -0.012 0.000 1.032 186 I CA -0.798 60.491 61.300 -0.018 0.000 1.073 186 I CB 1.808 39.780 38.000 -0.047 0.000 1.251 186 I HN 0.830 nan 8.210 nan 0.000 0.426 187 A N 4.549 127.365 122.820 -0.008 0.000 2.483 187 A HA 0.829 5.149 4.320 0.000 0.000 0.294 187 A C -1.638 176.030 177.584 0.139 0.000 1.077 187 A CA -0.572 51.500 52.037 0.059 0.000 0.633 187 A CB 1.697 20.772 19.000 0.124 0.000 1.318 187 A HN 0.984 nan 8.150 nan 0.000 0.455 188 H N -1.794 117.332 119.070 0.093 0.000 3.024 188 H HA 0.710 5.266 4.556 0.000 0.000 0.324 188 H C -1.431 173.988 175.328 0.153 0.000 1.347 188 H CA -0.964 55.128 56.048 0.074 0.000 1.182 188 H CB 1.005 30.738 29.762 -0.048 0.000 1.889 188 H HN 1.346 nan 8.280 nan 0.000 0.528 189 W N 0.981 122.281 121.300 0.001 0.000 3.029 189 W HA 0.722 5.382 4.660 0.000 0.000 0.339 189 W C -2.087 174.368 176.519 -0.106 0.000 1.198 189 W CA -1.243 56.058 57.345 -0.075 0.000 1.148 189 W CB 0.837 30.287 29.460 -0.016 0.000 1.451 189 W HN 0.517 nan 8.180 nan 0.000 0.564 190 V N 1.072 121.047 119.914 0.101 0.000 3.049 190 V HA 0.425 4.545 4.120 0.000 0.000 0.309 190 V C -0.833 175.382 176.094 0.202 0.000 1.148 190 V CA -1.079 61.203 62.300 -0.030 0.000 0.990 190 V CB 1.920 33.676 31.823 -0.112 0.000 1.039 190 V HN 0.566 nan 8.190 nan 0.000 0.430 191 Q N 1.895 121.788 119.800 0.155 0.000 2.290 191 Q HA 0.879 5.219 4.340 0.000 0.000 0.269 191 Q C -0.924 175.130 176.000 0.091 0.000 1.016 191 Q CA -0.601 55.309 55.803 0.178 0.000 0.754 191 Q CB 2.368 31.272 28.738 0.277 0.000 1.247 191 Q HN 0.984 nan 8.270 nan 0.000 0.451 192 A N 1.846 124.708 122.820 0.071 0.000 2.423 192 A HA 0.727 5.047 4.320 0.000 0.000 0.304 192 A C -0.445 177.169 177.584 0.050 0.000 1.104 192 A CA -0.781 51.285 52.037 0.049 0.000 0.757 192 A CB 2.040 21.063 19.000 0.037 0.000 1.313 192 A HN 0.671 nan 8.150 nan 0.000 0.423 193 S N -0.335 115.390 115.700 0.041 0.000 2.549 193 S HA 0.069 4.539 4.470 0.000 0.000 0.286 193 S C 1.394 176.017 174.600 0.039 0.000 1.314 193 S CA -0.179 58.044 58.200 0.038 0.000 1.062 193 S CB 0.186 63.404 63.200 0.029 0.000 0.865 193 S HN 0.713 nan 8.310 nan 0.000 0.498 194 R N 2.492 123.017 120.500 0.042 0.000 2.115 194 R HA -0.119 4.221 4.340 0.000 0.000 0.230 194 R C 2.200 178.521 176.300 0.034 0.000 1.111 194 R CA 1.848 57.974 56.100 0.043 0.000 0.976 194 R CB -0.232 30.100 30.300 0.053 0.000 0.870 194 R HN 0.929 nan 8.270 nan 0.000 0.445 195 Q N -0.721 119.096 119.800 0.029 0.000 2.508 195 Q HA -0.055 4.285 4.340 0.000 0.000 0.214 195 Q C 1.173 177.185 176.000 0.021 0.000 0.979 195 Q CA 1.208 57.024 55.803 0.022 0.000 0.911 195 Q CB 0.240 28.988 28.738 0.017 0.000 0.969 195 Q HN 0.158 nan 8.270 nan 0.000 0.504 196 V N -0.743 119.186 119.914 0.025 0.000 3.379 196 V HA 0.036 4.156 4.120 0.000 0.000 0.249 196 V C 1.892 178.003 176.094 0.029 0.000 1.184 196 V CA 0.428 62.743 62.300 0.025 0.000 1.106 196 V CB 0.131 31.970 31.823 0.027 0.000 0.826 196 V HN 0.316 nan 8.190 nan 0.000 0.465 197 M N 0.121 119.741 119.600 0.033 0.000 2.171 197 M HA 0.020 4.500 4.480 0.000 0.000 0.260 197 M C 1.815 178.134 176.300 0.031 0.000 1.087 197 M CA 1.543 56.864 55.300 0.035 0.000 1.154 197 M CB -1.130 31.492 32.600 0.037 0.000 1.331 197 M HN 0.244 nan 8.290 nan 0.000 0.431 198 D N 0.268 120.686 120.400 0.029 0.000 2.350 198 D HA -0.118 4.522 4.640 0.000 0.000 0.216 198 D C 1.216 177.529 176.300 0.022 0.000 0.968 198 D CA 0.991 55.006 54.000 0.026 0.000 0.894 198 D CB -0.041 40.775 40.800 0.028 0.000 0.909 198 D HN 0.354 nan 8.370 nan 0.000 0.520 199 D N -0.400 120.013 120.400 0.021 0.000 2.277 199 D HA 0.084 4.724 4.640 0.000 0.000 0.209 199 D C 0.123 176.432 176.300 0.015 0.000 0.970 199 D CA 0.331 54.341 54.000 0.016 0.000 0.874 199 D CB 0.387 41.196 40.800 0.015 0.000 0.982 199 D HN -0.007 nan 8.370 nan 0.000 0.504 200 A N 0.288 123.119 122.820 0.018 0.000 2.802 200 A HA 0.443 4.763 4.320 0.000 0.000 0.344 200 A C -1.926 175.672 177.584 0.024 0.000 1.215 200 A CA -1.108 50.939 52.037 0.017 0.000 0.821 200 A CB 0.918 19.927 19.000 0.016 0.000 1.099 200 A HN -0.050 nan 8.150 nan 0.000 0.479 201 P HA -0.207 nan 4.420 nan 0.000 0.216 201 P C 1.549 178.868 177.300 0.031 0.000 1.153 201 P CA 1.161 64.276 63.100 0.024 0.000 0.858 201 P CB 0.116 31.826 31.700 0.018 0.000 0.789 202 M N -1.545 118.069 119.600 0.024 0.000 2.374 202 M HA -0.016 4.464 4.480 0.000 0.000 0.264 202 M C 1.739 178.072 176.300 0.055 0.000 1.067 202 M CA 1.293 56.610 55.300 0.028 0.000 1.103 202 M CB -1.128 31.474 32.600 0.003 0.000 1.402 202 M HN -0.130 nan 8.290 nan 0.000 0.444 203 L N -0.942 120.316 121.223 0.058 0.000 2.209 203 L HA -0.121 4.219 4.340 0.000 0.000 0.207 203 L C 2.200 179.151 176.870 0.136 0.000 1.094 203 L CA 0.910 55.816 54.840 0.110 0.000 0.790 203 L CB -0.362 41.741 42.059 0.073 0.000 0.932 203 L HN 0.315 nan 8.230 nan 0.000 0.447 204 Q N 0.622 120.471 119.800 0.082 0.000 2.014 204 Q HA -0.273 4.067 4.340 0.000 0.000 0.207 204 Q C 2.161 178.200 176.000 0.065 0.000 0.993 204 Q CA 3.062 58.903 55.803 0.063 0.000 0.850 204 Q CB -0.518 28.247 28.738 0.044 0.000 0.916 204 Q HN 0.645 nan 8.270 nan 0.000 0.417 205 S N -1.054 114.690 115.700 0.073 0.000 2.481 205 S HA -0.121 4.349 4.470 0.000 0.000 0.231 205 S C 1.790 176.446 174.600 0.094 0.000 0.996 205 S CA 0.686 58.926 58.200 0.067 0.000 0.942 205 S CB -0.662 62.573 63.200 0.059 0.000 0.768 205 S HN 0.562 nan 8.310 nan 0.000 0.520 206 Y N 2.724 123.025 120.300 0.001 0.000 2.109 206 Y HA 0.069 4.619 4.550 0.000 0.000 0.285 206 Y C 1.894 177.795 175.900 0.002 0.000 1.131 206 Y CA 0.964 59.062 58.100 -0.003 0.000 1.121 206 Y CB -0.637 37.818 38.460 -0.008 0.000 0.987 206 Y HN 0.205 nan 8.280 nan 0.000 0.495 207 I N 0.517 120.993 120.570 -0.156 0.000 2.194 207 I HA -0.403 3.767 4.170 0.000 0.000 0.246 207 I C 1.864 177.873 176.117 -0.180 0.000 1.093 207 I CA 1.690 62.850 61.300 -0.233 0.000 1.355 207 I CB -0.660 37.296 38.000 -0.072 0.000 1.046 207 I HN 0.299 nan 8.210 nan 0.000 0.413 208 N N 1.358 120.007 118.700 -0.086 0.000 2.013 208 N HA -0.191 4.549 4.740 0.000 0.000 0.195 208 N C 1.535 177.016 175.510 -0.048 0.000 1.051 208 N CA 1.475 54.499 53.050 -0.043 0.000 0.851 208 N CB -0.626 37.859 38.487 -0.004 0.000 1.044 208 N HN 0.299 nan 8.380 nan 0.000 0.422 209 N N 0.509 119.175 118.700 -0.056 0.000 2.348 209 N HA -0.093 4.647 4.740 0.000 0.000 0.185 209 N C 1.363 176.838 175.510 -0.059 0.000 1.019 209 N CA 0.574 53.603 53.050 -0.036 0.000 0.880 209 N CB 0.045 38.526 38.487 -0.011 0.000 0.965 209 N HN 0.220 nan 8.380 nan 0.000 0.437 210 R N 0.699 121.093 120.500 -0.177 0.000 2.100 210 R HA 0.152 4.492 4.340 0.000 0.000 0.220 210 R C 2.269 178.573 176.300 0.007 0.000 1.091 210 R CA 0.180 56.191 56.100 -0.149 0.000 0.986 210 R CB -0.654 29.412 30.300 -0.390 0.000 0.888 210 R HN 0.285 nan 8.270 nan 0.000 0.444 211 L N 0.228 121.437 121.223 -0.022 0.000 2.141 211 L HA -0.119 4.221 4.340 0.000 0.000 0.209 211 L C 2.402 179.386 176.870 0.189 0.000 1.094 211 L CA 0.822 55.703 54.840 0.069 0.000 0.763 211 L CB -0.340 41.691 42.059 -0.046 0.000 0.908 211 L HN 0.088 nan 8.230 nan 0.000 0.437 212 M N -1.078 118.589 119.600 0.111 0.000 2.067 212 M HA -0.252 4.228 4.480 0.000 0.000 0.260 212 M C 2.424 178.784 176.300 0.100 0.000 1.069 212 M CA 1.892 57.251 55.300 0.097 0.000 1.117 212 M CB -1.185 31.459 32.600 0.074 0.000 1.334 212 M HN 0.186 nan 8.290 nan 0.000 0.407 213 Y N 1.199 121.497 120.300 -0.004 0.000 2.165 213 Y HA -0.132 4.418 4.550 0.000 0.000 0.286 213 Y C 2.325 178.220 175.900 -0.007 0.000 1.155 213 Y CA 1.892 59.984 58.100 -0.013 0.000 1.164 213 Y CB -0.902 37.544 38.460 -0.023 0.000 0.978 213 Y HN 0.241 nan 8.280 nan 0.000 0.513 214 G N 0.379 109.184 108.800 0.008 0.000 2.418 214 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 214 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 214 G C 1.742 176.550 174.900 -0.152 0.000 1.158 214 G CA 1.018 46.084 45.100 -0.057 0.000 0.771 214 G HN 0.526 nan 8.290 nan 0.000 0.545 215 L N 0.544 121.689 121.223 -0.130 0.000 2.023 215 L HA 0.165 4.505 4.340 0.000 0.000 0.205 215 L C 3.138 179.899 176.870 -0.181 0.000 1.073 215 L CA 1.759 56.450 54.840 -0.248 0.000 0.745 215 L CB -0.362 41.595 42.059 -0.170 0.000 0.900 215 L HN 0.230 nan 8.230 nan 0.000 0.435 216 A N -0.170 122.569 122.820 -0.135 0.000 2.032 216 A HA -0.247 4.073 4.320 0.000 0.000 0.221 216 A C 2.265 179.740 177.584 -0.181 0.000 1.165 216 A CA 2.042 54.004 52.037 -0.125 0.000 0.645 216 A CB -0.945 18.009 19.000 -0.076 0.000 0.807 216 A HN 0.603 nan 8.150 nan 0.000 0.453 217 L N -1.027 120.028 121.223 -0.281 0.000 2.072 217 L HA -0.097 4.243 4.340 0.000 0.000 0.205 217 L C 2.373 179.126 176.870 -0.195 0.000 1.079 217 L CA 2.160 56.816 54.840 -0.305 0.000 0.752 217 L CB -0.140 41.638 42.059 -0.469 0.000 0.906 217 L HN 0.343 nan 8.230 nan 0.000 0.436 218 K N 0.186 120.477 120.400 -0.182 0.000 2.296 218 K HA -0.188 4.132 4.320 0.000 0.000 0.200 218 K C 1.872 178.406 176.600 -0.110 0.000 1.048 218 K CA 1.252 57.457 56.287 -0.138 0.000 0.966 218 K CB -0.070 32.338 32.500 -0.152 0.000 0.754 218 K HN 0.427 nan 8.250 nan 0.000 0.466 219 E N 0.951 121.082 120.200 -0.114 0.000 2.038 219 E HA -0.254 4.096 4.350 0.000 0.000 0.195 219 E C 1.418 177.978 176.600 -0.067 0.000 1.000 219 E CA 1.698 58.049 56.400 -0.083 0.000 0.803 219 E CB -0.041 29.611 29.700 -0.080 0.000 0.750 219 E HN 0.482 nan 8.360 nan 0.000 0.448 220 E N -0.308 119.845 120.200 -0.078 0.000 2.077 220 E HA -0.162 4.188 4.350 0.000 0.000 0.193 220 E C 2.150 178.720 176.600 -0.050 0.000 0.989 220 E CA 0.758 57.119 56.400 -0.065 0.000 0.800 220 E CB -0.353 29.300 29.700 -0.080 0.000 0.746 220 E HN 0.465 nan 8.360 nan 0.000 0.452 221 G N 1.329 110.093 108.800 -0.060 0.000 2.507 221 G HA2 -0.309 3.651 3.960 0.000 0.000 0.221 221 G HA3 -0.309 3.651 3.960 0.000 0.000 0.221 221 G C 1.570 176.455 174.900 -0.026 0.000 1.119 221 G CA 0.820 45.893 45.100 -0.045 0.000 0.751 221 G HN 0.115 nan 8.290 nan 0.000 0.574 222 Q N -0.163 119.622 119.800 -0.025 0.000 2.084 222 Q HA 0.188 4.528 4.340 0.000 0.000 0.194 222 Q C 2.913 178.922 176.000 0.015 0.000 0.969 222 Q CA 0.357 56.157 55.803 -0.005 0.000 0.829 222 Q CB -0.653 28.079 28.738 -0.008 0.000 0.904 222 Q HN 0.495 nan 8.270 nan 0.000 0.464 223 L N 0.506 121.735 121.223 0.009 0.000 2.137 223 L HA -0.219 4.121 4.340 0.000 0.000 0.213 223 L C 2.390 179.294 176.870 0.057 0.000 1.085 223 L CA 1.134 55.993 54.840 0.031 0.000 0.760 223 L CB -0.389 41.670 42.059 0.001 0.000 0.893 223 L HN 0.153 nan 8.230 nan 0.000 0.434 224 L N -1.325 119.914 121.223 0.028 0.000 2.286 224 L HA 0.093 4.433 4.340 0.000 0.000 0.203 224 L C 0.989 177.875 176.870 0.027 0.000 1.068 224 L CA 0.636 55.495 54.840 0.032 0.000 0.811 224 L CB 0.250 42.312 42.059 0.005 0.000 0.989 224 L HN 0.255 nan 8.230 nan 0.000 0.467 225 N N 0.475 119.183 118.700 0.015 0.000 2.541 225 N HA 0.178 4.918 4.740 0.000 0.000 0.297 225 N C -0.006 175.511 175.510 0.012 0.000 1.503 225 N CA 0.038 53.093 53.050 0.009 0.000 0.919 225 N CB 0.980 39.467 38.487 0.001 0.000 1.305 225 N HN 0.154 nan 8.380 nan 0.000 0.501 226 G N 0.003 108.819 108.800 0.026 0.000 2.378 226 G HA2 -0.041 3.919 3.960 0.000 0.000 0.255 226 G HA3 -0.041 3.919 3.960 0.000 0.000 0.255 226 G C 0.768 175.683 174.900 0.024 0.000 1.270 226 G CA -0.168 44.949 45.100 0.029 0.000 0.876 226 G HN 0.110 nan 8.290 nan 0.000 0.521 227 D N 1.609 122.020 120.400 0.018 0.000 2.178 227 D HA -0.064 4.576 4.640 0.000 0.000 0.202 227 D C 2.259 178.571 176.300 0.019 0.000 0.974 227 D CA 1.688 55.696 54.000 0.014 0.000 0.841 227 D CB 0.057 40.863 40.800 0.011 0.000 0.953 227 D HN 0.782 nan 8.370 nan 0.000 0.478 228 G N 0.062 108.879 108.800 0.029 0.000 2.304 228 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 228 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 228 G C 0.712 175.627 174.900 0.026 0.000 1.014 228 G CA 0.920 46.042 45.100 0.036 0.000 0.619 228 G HN 0.524 nan 8.290 nan 0.000 0.525 229 T N 0.325 114.890 114.554 0.018 0.000 2.909 229 T HA 0.612 4.962 4.350 0.000 0.000 0.289 229 T C 1.664 176.371 174.700 0.013 0.000 1.005 229 T CA 1.655 63.763 62.100 0.014 0.000 1.084 229 T CB 0.589 69.464 68.868 0.010 0.000 0.975 229 T HN 2.190 nan 8.240 nan 0.000 0.509 230 G N 4.635 113.442 108.800 0.011 0.000 2.602 230 G HA2 -0.291 3.669 3.960 0.000 0.000 0.310 230 G HA3 -0.291 3.669 3.960 0.000 0.000 0.310 230 G C 0.666 175.573 174.900 0.012 0.000 1.183 230 G CA 0.774 45.880 45.100 0.010 0.000 0.979 230 G HN 0.757 nan 8.290 nan 0.000 0.545 231 D N 1.711 122.118 120.400 0.012 0.000 2.355 231 D HA 0.039 4.679 4.640 0.000 0.000 0.206 231 D C 0.717 177.025 176.300 0.014 0.000 1.010 231 D CA -0.006 54.002 54.000 0.013 0.000 0.875 231 D CB -0.122 40.685 40.800 0.012 0.000 0.966 231 D HN 0.338 nan 8.370 nan 0.000 0.512 232 N N 1.843 120.552 118.700 0.014 0.000 2.458 232 N HA 0.035 4.775 4.740 0.000 0.000 0.258 232 N C 0.512 176.037 175.510 0.026 0.000 1.219 232 N CA 0.231 53.290 53.050 0.016 0.000 0.902 232 N CB 1.384 39.879 38.487 0.014 0.000 1.076 232 N HN 0.137 nan 8.380 nan 0.000 0.455 233 L N 0.937 122.178 121.223 0.030 0.000 2.473 233 L HA 0.039 4.379 4.340 0.000 0.000 0.268 233 L C 1.322 178.234 176.870 0.070 0.000 1.215 233 L CA 0.003 54.872 54.840 0.047 0.000 0.823 233 L CB 0.317 42.402 42.059 0.044 0.000 1.099 233 L HN 0.483 nan 8.230 nan 0.000 0.483 234 E N 1.192 121.457 120.200 0.108 0.000 1.814 234 E HA 0.144 4.494 4.350 0.000 0.000 0.264 234 E C 0.225 176.960 176.600 0.226 0.000 1.179 234 E CA -0.442 56.044 56.400 0.144 0.000 0.972 234 E CB 0.332 30.145 29.700 0.188 0.000 1.077 234 E HN 0.667 nan 8.360 nan 0.000 0.417 235 G N 2.812 111.691 108.800 0.132 0.000 2.690 235 G HA2 -0.056 3.904 3.960 0.000 0.000 0.239 235 G HA3 -0.056 3.904 3.960 0.000 0.000 0.239 235 G C 1.000 175.954 174.900 0.090 0.000 1.233 235 G CA -0.492 44.688 45.100 0.133 0.000 0.847 235 G HN 0.599 nan 8.290 nan 0.000 0.588 236 L N 0.657 121.946 121.223 0.110 0.000 1.970 236 L HA -0.185 4.155 4.340 0.000 0.000 0.212 236 L C 2.747 179.583 176.870 -0.056 0.000 1.071 236 L CA 1.413 56.271 54.840 0.029 0.000 0.751 236 L CB -0.436 41.722 42.059 0.164 0.000 0.889 236 L HN 0.457 nan 8.230 nan 0.000 0.432 237 N N 0.086 118.778 118.700 -0.012 0.000 2.258 237 N HA -0.220 4.520 4.740 0.000 0.000 0.187 237 N C 1.754 177.231 175.510 -0.056 0.000 1.012 237 N CA 1.196 54.225 53.050 -0.036 0.000 0.870 237 N CB -0.241 38.233 38.487 -0.022 0.000 0.977 237 N HN 0.227 nan 8.380 nan 0.000 0.434 238 K N 0.950 121.318 120.400 -0.053 0.000 2.001 238 K HA 0.031 4.351 4.320 0.000 0.000 0.208 238 K C 1.816 178.364 176.600 -0.087 0.000 1.048 238 K CA 0.880 57.135 56.287 -0.052 0.000 0.932 238 K CB -0.431 32.053 32.500 -0.026 0.000 0.715 238 K HN -0.080 nan 8.250 nan 0.000 0.437 239 V N 1.525 121.340 119.914 -0.164 0.000 2.283 239 V HA 0.020 4.140 4.120 0.000 0.000 0.243 239 V C 1.096 177.090 176.094 -0.167 0.000 1.039 239 V CA 0.899 63.070 62.300 -0.215 0.000 1.016 239 V CB -1.107 30.422 31.823 -0.490 0.000 0.650 239 V HN 0.484 nan 8.190 nan 0.000 0.449 240 A N 0.905 123.621 122.820 -0.173 0.000 2.622 240 A HA 0.008 4.328 4.320 0.000 0.000 0.235 240 A C 0.691 178.221 177.584 -0.091 0.000 1.013 240 A CA 0.802 52.763 52.037 -0.127 0.000 0.765 240 A CB -0.501 18.438 19.000 -0.100 0.000 0.921 240 A HN 0.478 nan 8.150 nan 0.000 0.506 241 T N 2.629 117.134 114.554 -0.080 0.000 2.884 241 T HA 0.464 4.814 4.350 0.000 0.000 0.298 241 T C 0.905 175.582 174.700 -0.038 0.000 0.998 241 T CA 0.390 62.455 62.100 -0.057 0.000 1.124 241 T CB 0.844 69.677 68.868 -0.057 0.000 0.931 241 T HN 1.268 nan 8.240 nan 0.000 0.531 242 A N 3.017 125.820 122.820 -0.028 0.000 2.507 242 A HA 0.257 4.577 4.320 0.000 0.000 0.235 242 A C -0.088 177.519 177.584 0.038 0.000 1.070 242 A CA -0.259 51.776 52.037 -0.003 0.000 0.768 242 A CB -0.220 18.777 19.000 -0.005 0.000 1.011 242 A HN 0.816 nan 8.150 nan 0.000 0.502 243 Y N 0.680 120.945 120.300 -0.059 0.000 2.326 243 Y HA 0.250 4.800 4.550 0.000 0.000 0.333 243 Y C 0.323 176.225 175.900 0.004 0.000 1.240 243 Y CA -0.203 57.891 58.100 -0.009 0.000 1.365 243 Y CB 0.709 39.184 38.460 0.026 0.000 1.289 243 Y HN 0.667 nan 8.280 nan 0.000 0.548 244 D N 2.995 122.889 120.400 -0.843 0.000 2.393 244 D HA 0.104 4.744 4.640 0.000 0.000 0.232 244 D C 0.523 176.419 176.300 -0.674 0.000 1.192 244 D CA 0.151 53.788 54.000 -0.605 0.000 0.882 244 D CB 1.092 41.626 40.800 -0.443 0.000 1.038 244 D HN 0.778 nan 8.370 nan 0.000 0.499 245 T N 0.742 115.147 114.554 -0.248 0.000 2.977 245 T HA -0.155 4.195 4.350 0.000 0.000 0.271 245 T C 1.889 176.535 174.700 -0.089 0.000 1.105 245 T CA 1.359 63.423 62.100 -0.059 0.000 1.116 245 T CB 0.057 68.934 68.868 0.015 0.000 0.878 245 T HN 0.445 nan 8.240 nan 0.000 0.509 246 S N 1.458 117.068 115.700 -0.150 0.000 2.461 246 S HA 0.122 4.592 4.470 0.000 0.000 0.228 246 S C 1.946 176.446 174.600 -0.167 0.000 1.005 246 S CA 0.178 58.305 58.200 -0.122 0.000 0.942 246 S CB -0.661 62.477 63.200 -0.103 0.000 0.776 246 S HN 0.455 nan 8.310 nan 0.000 0.514 247 L N 1.444 122.508 121.223 -0.265 0.000 2.353 247 L HA 0.026 4.366 4.340 0.000 0.000 0.220 247 L C 0.251 176.834 176.870 -0.478 0.000 1.133 247 L CA 0.351 54.959 54.840 -0.386 0.000 0.798 247 L CB -0.805 40.990 42.059 -0.439 0.000 0.922 247 L HN 0.304 nan 8.230 nan 0.000 0.445 248 N N 1.748 120.326 118.700 -0.203 0.000 2.416 248 N HA 0.244 4.984 4.740 0.000 0.000 0.265 248 N C -0.004 175.478 175.510 -0.046 0.000 1.195 248 N CA 0.176 53.187 53.050 -0.066 0.000 0.943 248 N CB 1.081 39.602 38.487 0.056 0.000 1.115 248 N HN 0.077 nan 8.380 nan 0.000 0.481 249 A N 2.044 124.862 122.820 -0.003 0.000 2.282 249 A HA 0.457 4.777 4.320 0.000 0.000 0.319 249 A C 0.339 177.950 177.584 0.045 0.000 1.121 249 A CA -0.595 51.454 52.037 0.020 0.000 0.836 249 A CB 0.427 19.454 19.000 0.044 0.000 1.146 249 A HN 0.489 nan 8.150 nan 0.000 0.494 250 T N 1.280 115.853 114.554 0.032 0.000 2.829 250 T HA 0.424 4.774 4.350 0.000 0.000 0.293 250 T C 1.033 175.758 174.700 0.043 0.000 0.970 250 T CA 1.481 63.601 62.100 0.034 0.000 1.168 250 T CB -0.084 68.797 68.868 0.023 0.000 0.911 250 T HN 2.060 nan 8.240 nan 0.000 0.535 251 G N 3.447 112.276 108.800 0.048 0.000 2.341 251 G HA2 -0.153 3.807 3.960 0.000 0.000 0.278 251 G HA3 -0.153 3.807 3.960 0.000 0.000 0.278 251 G C -0.546 174.392 174.900 0.063 0.000 1.111 251 G CA -0.706 44.423 45.100 0.049 0.000 0.982 251 G HN 0.699 nan 8.290 nan 0.000 0.502 252 D N 0.131 120.579 120.400 0.080 0.000 2.228 252 D HA 0.666 5.306 4.640 0.000 0.000 0.247 252 D C 1.245 177.601 176.300 0.092 0.000 0.995 252 D CA 0.503 54.562 54.000 0.099 0.000 0.903 252 D CB 1.492 42.381 40.800 0.149 0.000 1.205 252 D HN 0.433 nan 8.370 nan 0.000 0.459 253 T N -1.593 113.018 114.554 0.096 0.000 2.788 253 T HA 0.283 4.633 4.350 0.000 0.000 0.280 253 T C 1.279 176.058 174.700 0.132 0.000 0.984 253 T CA -0.447 61.719 62.100 0.110 0.000 0.972 253 T CB 1.249 70.189 68.868 0.121 0.000 1.039 253 T HN 0.224 nan 8.240 nan 0.000 0.530 254 R N 0.045 120.655 120.500 0.183 0.000 2.090 254 R HA 0.042 4.382 4.340 0.000 0.000 0.228 254 R C 2.711 179.170 176.300 0.266 0.000 1.110 254 R CA 1.159 57.437 56.100 0.298 0.000 0.973 254 R CB -0.791 29.760 30.300 0.418 0.000 0.869 254 R HN 0.816 nan 8.270 nan 0.000 0.440 255 A N 0.946 123.933 122.820 0.278 0.000 2.067 255 A HA -0.169 4.151 4.320 0.000 0.000 0.219 255 A C 1.789 179.564 177.584 0.318 0.000 1.158 255 A CA 1.224 53.480 52.037 0.365 0.000 0.661 255 A CB -0.316 18.968 19.000 0.472 0.000 0.801 255 A HN 0.248 nan 8.150 nan 0.000 0.452 256 D N 0.235 120.743 120.400 0.181 0.000 2.117 256 D HA -0.130 4.510 4.640 0.000 0.000 0.197 256 D C 1.847 178.022 176.300 -0.208 0.000 0.987 256 D CA 1.301 55.315 54.000 0.023 0.000 0.829 256 D CB -0.039 40.783 40.800 0.037 0.000 0.961 256 D HN 0.520 nan 8.370 nan 0.000 0.460 257 I N 0.831 121.345 120.570 -0.092 0.000 2.202 257 I HA -0.255 3.915 4.170 0.000 0.000 0.242 257 I C 2.546 178.521 176.117 -0.237 0.000 1.091 257 I CA 0.651 61.889 61.300 -0.104 0.000 1.368 257 I CB -0.248 37.500 38.000 -0.421 0.000 1.058 257 I HN 0.006 nan 8.210 nan 0.000 0.410 258 I N 1.120 121.523 120.570 -0.278 0.000 2.248 258 I HA -0.321 3.849 4.170 0.000 0.000 0.248 258 I C 2.827 178.884 176.117 -0.099 0.000 1.107 258 I CA 1.363 62.559 61.300 -0.173 0.000 1.373 258 I CB -0.574 37.479 38.000 0.088 0.000 1.055 258 I HN 0.210 nan 8.210 nan 0.000 0.418 259 A N 0.352 123.027 122.820 -0.241 0.000 1.902 259 A HA -0.239 4.082 4.320 0.000 0.000 0.217 259 A C 2.199 179.598 177.584 -0.309 0.000 1.181 259 A CA 1.599 53.257 52.037 -0.632 0.000 0.623 259 A CB -0.866 17.527 19.000 -1.011 0.000 0.818 259 A HN 0.409 nan 8.150 nan 0.000 0.443 260 H N -0.162 118.870 119.070 -0.064 0.000 2.319 260 H HA -0.088 4.468 4.556 0.000 0.000 0.299 260 H C 2.593 178.060 175.328 0.232 0.000 1.092 260 H CA 1.472 57.588 56.048 0.113 0.000 1.302 260 H CB -0.806 29.084 29.762 0.214 0.000 1.373 260 H HN 0.518 nan 8.280 nan 0.000 0.497 261 A N 1.310 124.352 122.820 0.370 0.000 1.883 261 A HA -0.156 4.164 4.320 0.000 0.000 0.217 261 A C 2.700 180.402 177.584 0.196 0.000 1.186 261 A CA 1.613 53.870 52.037 0.368 0.000 0.624 261 A CB -0.967 18.249 19.000 0.360 0.000 0.822 261 A HN 0.346 nan 8.150 nan 0.000 0.444 262 I N -1.619 119.019 120.570 0.114 0.000 2.315 262 I HA -0.311 3.859 4.170 0.000 0.000 0.251 262 I C 2.493 178.653 176.117 0.072 0.000 1.125 262 I CA 1.995 63.336 61.300 0.067 0.000 1.392 262 I CB -0.480 37.510 38.000 -0.018 0.000 1.065 262 I HN 0.621 nan 8.210 nan 0.000 0.424 263 Y N 1.625 121.930 120.300 0.009 0.000 2.184 263 Y HA -0.250 4.300 4.550 0.000 0.000 0.290 263 Y C 2.613 178.530 175.900 0.028 0.000 1.129 263 Y CA 1.627 59.732 58.100 0.008 0.000 1.144 263 Y CB -0.681 37.783 38.460 0.006 0.000 0.995 263 Y HN 0.116 nan 8.280 nan 0.000 0.513 264 Q N -0.152 119.406 119.800 -0.403 0.000 2.248 264 Q HA -0.152 4.188 4.340 0.000 0.000 0.208 264 Q C 1.957 177.782 176.000 -0.291 0.000 0.984 264 Q CA 1.880 57.410 55.803 -0.454 0.000 0.875 264 Q CB -0.126 28.539 28.738 -0.121 0.000 0.910 264 Q HN 0.486 nan 8.270 nan 0.000 0.433 265 V N -0.101 119.720 119.914 -0.156 0.000 2.548 265 V HA -0.189 3.931 4.120 0.000 0.000 0.249 265 V C 1.963 178.012 176.094 -0.075 0.000 1.055 265 V CA 1.978 64.229 62.300 -0.082 0.000 1.065 265 V CB -0.533 31.277 31.823 -0.021 0.000 0.681 265 V HN 0.412 nan 8.190 nan 0.000 0.462 266 T N -0.520 113.950 114.554 -0.139 0.000 3.072 266 T HA -0.109 4.241 4.350 0.000 0.000 0.266 266 T C 1.451 176.076 174.700 -0.126 0.000 1.127 266 T CA 0.666 62.711 62.100 -0.090 0.000 1.107 266 T CB -0.240 68.611 68.868 -0.028 0.000 0.910 266 T HN 0.557 nan 8.240 nan 0.000 0.513 267 E N 1.416 121.481 120.200 -0.224 0.000 2.526 267 E HA -0.020 4.330 4.350 0.000 0.000 0.198 267 E C 1.517 178.078 176.600 -0.065 0.000 1.091 267 E CA 0.481 56.782 56.400 -0.165 0.000 0.880 267 E CB 0.014 29.584 29.700 -0.216 0.000 0.873 267 E HN 0.588 nan 8.360 nan 0.000 0.527 268 S N -0.953 114.742 115.700 -0.008 0.000 2.733 268 S HA 0.125 4.595 4.470 0.000 0.000 0.247 268 S C 0.114 174.776 174.600 0.104 0.000 1.043 268 S CA -0.422 57.837 58.200 0.098 0.000 1.066 268 S CB 0.498 63.805 63.200 0.178 0.000 1.045 268 S HN 0.040 nan 8.310 nan 0.000 0.586 269 E N -0.070 120.106 120.200 -0.040 0.000 2.442 269 E HA -0.124 4.226 4.350 0.000 0.000 0.256 269 E C -1.281 175.045 176.600 -0.457 0.000 1.095 269 E CA 0.746 57.015 56.400 -0.218 0.000 0.747 269 E CB -2.316 27.209 29.700 -0.293 0.000 1.310 269 E HN 0.726 nan 8.360 nan 0.000 0.396 270 F N -0.580 119.349 119.950 -0.036 0.000 2.561 270 F HA 0.391 4.918 4.527 0.000 0.000 0.313 270 F C 0.537 176.325 175.800 -0.020 0.000 1.126 270 F CA -0.875 57.108 58.000 -0.028 0.000 0.918 270 F CB 1.921 40.897 39.000 -0.040 0.000 1.199 270 F HN -0.257 nan 8.300 nan 0.000 0.444 271 S N 2.416 118.218 115.700 0.170 0.000 2.533 271 S HA 0.454 4.924 4.470 0.000 0.000 0.282 271 S C 0.286 174.963 174.600 0.127 0.000 1.304 271 S CA -0.660 57.611 58.200 0.118 0.000 1.063 271 S CB 0.750 64.009 63.200 0.098 0.000 0.881 271 S HN 0.727 nan 8.310 nan 0.000 0.493 272 A N 2.753 125.635 122.820 0.104 0.000 2.483 272 A HA 0.313 4.633 4.320 0.000 0.000 0.238 272 A C 1.288 178.957 177.584 0.142 0.000 1.070 272 A CA -0.083 52.017 52.037 0.106 0.000 0.770 272 A CB 0.234 19.303 19.000 0.115 0.000 1.008 272 A HN 0.782 nan 8.150 nan 0.000 0.497 273 S N 0.582 116.398 115.700 0.193 0.000 2.599 273 S HA 0.466 4.936 4.470 0.000 0.000 0.236 273 S C 0.737 175.484 174.600 0.245 0.000 1.077 273 S CA 0.896 59.230 58.200 0.224 0.000 0.906 273 S CB 0.005 63.355 63.200 0.250 0.000 0.804 273 S HN 1.646 nan 8.310 nan 0.000 0.497 274 G N 0.352 109.378 108.800 0.377 0.000 2.649 274 G HA2 0.629 4.589 3.960 0.000 0.000 0.290 274 G HA3 0.629 4.589 3.960 0.000 0.000 0.290 274 G C -1.902 173.136 174.900 0.231 0.000 1.426 274 G CA -0.714 44.495 45.100 0.183 0.000 0.794 274 G HN 0.284 nan 8.290 nan 0.000 0.483 275 I N 0.415 121.028 120.570 0.071 0.000 2.466 275 I HA 0.423 4.593 4.170 0.000 0.000 0.289 275 I C -0.621 175.488 176.117 -0.013 0.000 1.026 275 I CA -1.076 60.291 61.300 0.113 0.000 1.078 275 I CB 2.297 40.383 38.000 0.143 0.000 1.249 275 I HN 0.130 nan 8.210 nan 0.000 0.429 276 V N 7.316 127.258 119.914 0.047 0.000 2.398 276 V HA 0.593 4.713 4.120 0.000 0.000 0.286 276 V C -0.100 176.048 176.094 0.091 0.000 1.026 276 V CA -0.390 61.904 62.300 -0.009 0.000 0.868 276 V CB 1.637 33.441 31.823 -0.031 0.000 0.982 276 V HN 0.502 nan 8.190 nan 0.000 0.443 277 L N 3.011 124.254 121.223 0.033 0.000 2.469 277 L HA 0.558 4.898 4.340 0.000 0.000 0.256 277 L C -0.329 176.574 176.870 0.056 0.000 1.006 277 L CA -0.730 54.167 54.840 0.095 0.000 0.832 277 L CB 2.269 44.414 42.059 0.143 0.000 1.421 277 L HN 0.535 nan 8.230 nan 0.000 0.410 278 N N 1.525 120.264 118.700 0.065 0.000 2.470 278 N HA 0.170 4.910 4.740 0.000 0.000 0.268 278 N C -2.044 173.522 175.510 0.094 0.000 1.136 278 N CA -1.457 51.621 53.050 0.048 0.000 0.961 278 N CB 1.909 40.410 38.487 0.023 0.000 1.067 278 N HN 0.265 nan 8.380 nan 0.000 0.468 279 P HA -0.193 nan 4.420 nan 0.000 0.218 279 P C 1.342 178.735 177.300 0.154 0.000 1.154 279 P CA 1.283 64.483 63.100 0.168 0.000 0.872 279 P CB 0.291 32.041 31.700 0.084 0.000 0.790 280 R N -0.222 120.319 120.500 0.068 0.000 2.080 280 R HA -0.138 4.202 4.340 0.000 0.000 0.236 280 R C 1.846 178.170 176.300 0.039 0.000 1.137 280 R CA 1.748 57.873 56.100 0.042 0.000 0.943 280 R CB -1.416 28.888 30.300 0.007 0.000 0.846 280 R HN 0.288 nan 8.270 nan 0.000 0.431 281 D N -0.369 120.025 120.400 -0.009 0.000 2.084 281 D HA -0.237 4.403 4.640 0.000 0.000 0.194 281 D C 1.716 177.981 176.300 -0.057 0.000 0.990 281 D CA 0.932 54.862 54.000 -0.116 0.000 0.826 281 D CB -0.632 40.009 40.800 -0.265 0.000 0.971 281 D HN 0.417 nan 8.370 nan 0.000 0.453 282 W N 1.919 123.150 121.300 -0.115 0.000 2.325 282 W HA -0.298 4.362 4.660 0.000 0.000 0.299 282 W C 2.161 178.628 176.519 -0.086 0.000 1.215 282 W CA 1.658 58.946 57.345 -0.095 0.000 1.244 282 W CB -0.480 28.949 29.460 -0.052 0.000 1.140 282 W HN 0.130 nan 8.180 nan 0.000 0.523 283 H N 1.108 119.963 119.070 -0.357 0.000 2.253 283 H HA -0.188 4.368 4.556 0.000 0.000 0.296 283 H C 2.041 177.111 175.328 -0.431 0.000 1.074 283 H CA 2.714 58.491 56.048 -0.451 0.000 1.263 283 H CB -0.936 28.715 29.762 -0.186 0.000 1.363 283 H HN 0.020 nan 8.280 nan 0.000 0.489 284 N N 0.240 118.733 118.700 -0.345 0.000 2.519 284 N HA -0.119 4.621 4.740 0.000 0.000 0.186 284 N C 1.681 176.993 175.510 -0.329 0.000 1.062 284 N CA 0.844 53.697 53.050 -0.328 0.000 0.910 284 N CB 0.143 38.539 38.487 -0.152 0.000 0.958 284 N HN 0.406 nan 8.380 nan 0.000 0.445 285 I N 1.090 121.406 120.570 -0.424 0.000 2.206 285 I HA -0.117 4.053 4.170 0.000 0.000 0.239 285 I C 2.344 178.041 176.117 -0.700 0.000 1.078 285 I CA 0.579 61.630 61.300 -0.414 0.000 1.367 285 I CB -1.259 36.530 38.000 -0.351 0.000 1.078 285 I HN -0.025 nan 8.210 nan 0.000 0.413 286 A N 0.632 122.755 122.820 -1.162 0.000 2.131 286 A HA -0.102 4.218 4.320 0.000 0.000 0.220 286 A C 1.971 179.274 177.584 -0.468 0.000 1.158 286 A CA 1.033 52.335 52.037 -1.224 0.000 0.665 286 A CB -0.737 17.538 19.000 -1.207 0.000 0.795 286 A HN 0.479 nan 8.150 nan 0.000 0.460 287 L N -0.059 120.952 121.223 -0.352 0.000 2.728 287 L HA 0.257 4.597 4.340 0.000 0.000 0.235 287 L C -0.134 176.753 176.870 0.028 0.000 1.197 287 L CA -0.460 54.352 54.840 -0.047 0.000 0.992 287 L CB -0.331 41.625 42.059 -0.172 0.000 1.263 287 L HN 0.254 nan 8.230 nan 0.000 0.484 288 L N 0.893 122.140 121.223 0.041 0.000 2.439 288 L HA 0.185 4.525 4.340 0.000 0.000 0.269 288 L C 0.124 176.998 176.870 0.005 0.000 1.179 288 L CA 0.422 55.290 54.840 0.047 0.000 0.828 288 L CB 0.572 42.714 42.059 0.139 0.000 1.106 288 L HN 0.195 nan 8.230 nan 0.000 0.467 289 K N 0.631 120.984 120.400 -0.078 0.000 2.443 289 K HA 0.393 4.713 4.320 0.000 0.000 0.251 289 K C -1.379 175.167 176.600 -0.089 0.000 0.972 289 K CA -1.009 55.186 56.287 -0.154 0.000 0.833 289 K CB 1.848 34.180 32.500 -0.280 0.000 1.317 289 K HN 0.526 nan 8.250 nan 0.000 0.441 290 D N -0.398 119.949 120.400 -0.090 0.000 2.423 290 D HA 0.091 4.731 4.640 0.000 0.000 0.255 290 D C 0.378 176.642 176.300 -0.060 0.000 1.174 290 D CA -0.634 53.331 54.000 -0.058 0.000 1.008 290 D CB 0.421 41.190 40.800 -0.052 0.000 1.101 290 D HN 0.278 nan 8.370 nan 0.000 0.516 291 N N -0.330 118.346 118.700 -0.040 0.000 2.609 291 N HA -0.110 4.630 4.740 0.000 0.000 0.190 291 N C 0.718 176.205 175.510 -0.040 0.000 1.157 291 N CA 0.468 53.496 53.050 -0.036 0.000 0.918 291 N CB 0.127 38.600 38.487 -0.022 0.000 0.978 291 N HN 0.494 nan 8.380 nan 0.000 0.448 292 E N -0.632 119.540 120.200 -0.047 0.000 2.166 292 E HA 0.124 4.474 4.350 0.000 0.000 0.192 292 E C 1.328 177.893 176.600 -0.058 0.000 0.967 292 E CA 0.954 57.327 56.400 -0.044 0.000 0.840 292 E CB 0.194 29.871 29.700 -0.038 0.000 0.795 292 E HN 0.297 nan 8.360 nan 0.000 0.470 293 G N -0.382 108.366 108.800 -0.087 0.000 2.905 293 G HA2 -0.178 3.782 3.960 0.000 0.000 0.196 293 G HA3 -0.178 3.782 3.960 0.000 0.000 0.196 293 G C 0.150 174.937 174.900 -0.189 0.000 1.044 293 G CA -0.177 44.849 45.100 -0.124 0.000 0.778 293 G HN 0.114 nan 8.290 nan 0.000 0.474 294 R N -0.013 120.413 120.500 -0.122 0.000 2.784 294 R HA 0.421 4.761 4.340 0.000 0.000 0.266 294 R C -0.179 176.028 176.300 -0.154 0.000 1.044 294 R CA -0.066 55.980 56.100 -0.089 0.000 1.151 294 R CB 0.205 30.498 30.300 -0.011 0.000 1.037 294 R HN 0.312 nan 8.270 nan 0.000 0.478 295 Y N 0.899 121.189 120.300 -0.017 0.000 2.326 295 Y HA -0.007 4.543 4.550 0.000 0.000 0.333 295 Y C 1.572 177.464 175.900 -0.014 0.000 1.240 295 Y CA -0.311 57.786 58.100 -0.004 0.000 1.365 295 Y CB 0.545 39.007 38.460 0.004 0.000 1.289 295 Y HN 0.386 nan 8.280 nan 0.000 0.548 296 I N 0.391 121.059 120.570 0.163 0.000 2.494 296 I HA -0.161 4.009 4.170 0.000 0.000 0.250 296 I C 1.480 177.498 176.117 -0.165 0.000 1.112 296 I CA 1.114 62.391 61.300 -0.039 0.000 1.438 296 I CB -0.833 37.100 38.000 -0.111 0.000 1.111 296 I HN 0.578 nan 8.210 nan 0.000 0.431 297 F N 1.126 121.057 119.950 -0.032 0.000 2.569 297 F HA 0.413 4.940 4.527 0.000 0.000 0.295 297 F C 1.214 176.979 175.800 -0.057 0.000 1.115 297 F CA 0.239 58.200 58.000 -0.065 0.000 1.450 297 F CB -0.073 38.877 39.000 -0.084 0.000 1.107 297 F HN 0.088 nan 8.300 nan 0.000 0.563 298 G N -0.598 108.277 108.800 0.126 0.000 2.318 298 G HA2 0.403 4.363 3.960 0.000 0.000 0.306 298 G HA3 0.403 4.363 3.960 0.000 0.000 0.306 298 G C -0.542 174.343 174.900 -0.025 0.000 1.696 298 G CA -0.537 44.578 45.100 0.024 0.000 0.905 298 G HN 0.269 nan 8.290 nan 0.000 0.700 299 G N 1.649 110.444 108.800 -0.008 0.000 2.432 299 G HA2 0.454 4.414 3.960 0.000 0.000 0.239 299 G HA3 0.454 4.414 3.960 0.000 0.000 0.239 299 G C -0.564 174.269 174.900 -0.111 0.000 1.291 299 G CA -0.688 44.406 45.100 -0.010 0.000 0.863 299 G HN 0.413 nan 8.290 nan 0.000 0.560 300 P HA -0.236 nan 4.420 nan 0.000 0.219 300 P C 1.729 178.980 177.300 -0.082 0.000 1.149 300 P CA 1.313 64.304 63.100 -0.182 0.000 0.835 300 P CB 0.162 31.791 31.700 -0.118 0.000 0.778 301 Q N -1.215 118.554 119.800 -0.051 0.000 2.217 301 Q HA -0.069 4.271 4.340 0.000 0.000 0.209 301 Q C 0.768 176.752 176.000 -0.027 0.000 0.988 301 Q CA 1.293 57.079 55.803 -0.029 0.000 0.878 301 Q CB -0.307 28.417 28.738 -0.025 0.000 0.909 301 Q HN 0.253 nan 8.270 nan 0.000 0.424 302 A N -0.001 122.789 122.820 -0.049 0.000 2.515 302 A HA 0.541 4.861 4.320 0.000 0.000 0.298 302 A C -0.876 176.672 177.584 -0.061 0.000 1.059 302 A CA -0.963 51.036 52.037 -0.063 0.000 0.698 302 A CB 0.660 19.577 19.000 -0.139 0.000 1.289 302 A HN 0.252 nan 8.150 nan 0.000 0.404 303 F N 0.955 120.885 119.950 -0.033 0.000 2.471 303 F HA 0.571 5.098 4.527 0.000 0.000 0.353 303 F C 0.720 176.520 175.800 -0.001 0.000 1.113 303 F CA 0.064 58.046 58.000 -0.031 0.000 1.262 303 F CB 0.439 39.433 39.000 -0.010 0.000 1.146 303 F HN 0.507 nan 8.300 nan 0.000 0.578 304 T N 3.135 117.774 114.554 0.142 0.000 2.814 304 T HA 0.329 4.679 4.350 0.000 0.000 0.297 304 T C 0.011 174.875 174.700 0.272 0.000 0.956 304 T CA -0.515 61.649 62.100 0.108 0.000 1.123 304 T CB -0.384 68.544 68.868 0.100 0.000 0.902 304 T HN 0.918 nan 8.240 nan 0.000 0.528 305 S N 5.144 120.928 115.700 0.139 0.000 2.580 305 S HA 0.248 4.718 4.470 0.000 0.000 0.274 305 S C 0.409 175.187 174.600 0.296 0.000 1.329 305 S CA -1.024 57.310 58.200 0.224 0.000 1.036 305 S CB 0.406 63.650 63.200 0.074 0.000 0.919 305 S HN 0.765 nan 8.310 nan 0.000 0.515 306 N N 2.111 120.961 118.700 0.249 0.000 2.670 306 N HA 0.210 4.950 4.740 0.000 0.000 0.296 306 N C -0.726 174.787 175.510 0.005 0.000 1.216 306 N CA 0.482 53.576 53.050 0.074 0.000 1.123 306 N CB -0.724 37.689 38.487 -0.123 0.000 1.459 306 N HN 0.592 nan 8.380 nan 0.000 0.509 307 I N 0.813 121.468 120.570 0.143 0.000 2.752 307 I HA 0.365 4.535 4.170 0.000 0.000 0.295 307 I C -0.523 175.738 176.117 0.241 0.000 1.219 307 I CA -0.460 60.918 61.300 0.131 0.000 1.030 307 I CB 2.254 40.322 38.000 0.113 0.000 1.259 307 I HN -0.036 nan 8.210 nan 0.000 0.423 308 M N 4.961 124.686 119.600 0.208 0.000 2.183 308 M HA 0.221 4.701 4.480 0.000 0.000 0.277 308 M C -1.469 174.998 176.300 0.278 0.000 0.995 308 M CA -0.233 55.207 55.300 0.232 0.000 0.969 308 M CB 1.782 34.628 32.600 0.411 0.000 1.659 308 M HN 0.726 nan 8.290 nan 0.000 0.462 309 W N 2.173 123.546 121.300 0.122 0.000 4.849 309 W HA -0.208 4.452 4.660 0.000 0.000 0.358 309 W C 1.071 177.631 176.519 0.069 0.000 1.331 309 W CA 1.165 58.553 57.345 0.072 0.000 0.844 309 W CB -2.226 27.278 29.460 0.073 0.000 2.434 309 W HN 1.120 nan 8.180 nan 0.000 1.458 310 G N -1.510 107.406 108.800 0.193 0.000 2.179 310 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 310 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 310 G C 0.037 175.023 174.900 0.144 0.000 0.977 310 G CA 0.087 45.274 45.100 0.145 0.000 0.641 310 G HN 0.410 nan 8.290 nan 0.000 0.533 311 L N 0.853 122.185 121.223 0.180 0.000 2.307 311 L HA 0.474 4.814 4.340 0.000 0.000 0.284 311 L C -2.147 174.782 176.870 0.099 0.000 1.023 311 L CA -2.396 52.535 54.840 0.151 0.000 0.810 311 L CB 1.923 44.099 42.059 0.195 0.000 1.231 311 L HN -0.162 nan 8.230 nan 0.000 0.423 312 P HA 0.083 nan 4.420 nan 0.000 0.269 312 P C -0.980 176.271 177.300 -0.082 0.000 1.209 312 P CA -0.137 62.953 63.100 -0.017 0.000 0.776 312 P CB 0.882 32.567 31.700 -0.024 0.000 0.876 313 V N 3.316 123.110 119.914 -0.200 0.000 2.555 313 V HA 0.403 4.523 4.120 0.000 0.000 0.302 313 V C 0.058 175.915 176.094 -0.396 0.000 1.038 313 V CA -0.770 61.312 62.300 -0.364 0.000 0.887 313 V CB 2.027 33.395 31.823 -0.757 0.000 0.991 313 V HN 0.362 nan 8.190 nan 0.000 0.434 314 V N 2.670 122.385 119.914 -0.333 0.000 2.326 314 V HA 0.604 4.724 4.120 0.000 0.000 0.281 314 V C -2.827 173.115 176.094 -0.253 0.000 1.015 314 V CA -2.503 59.635 62.300 -0.270 0.000 0.823 314 V CB 1.144 32.839 31.823 -0.214 0.000 1.009 314 V HN 0.721 nan 8.190 nan 0.000 0.436 315 P HA 0.379 nan 4.420 nan 0.000 0.284 315 P C -0.135 177.124 177.300 -0.068 0.000 1.343 315 P CA 0.335 63.348 63.100 -0.145 0.000 0.826 315 P CB 0.778 32.418 31.700 -0.100 0.000 0.956 316 T N -0.215 114.311 114.554 -0.048 0.000 2.848 316 T HA 0.347 4.697 4.350 0.000 0.000 0.285 316 T C 0.788 175.477 174.700 -0.018 0.000 0.995 316 T CA -0.917 61.159 62.100 -0.039 0.000 0.970 316 T CB 1.494 70.328 68.868 -0.056 0.000 0.976 316 T HN 0.077 nan 8.240 nan 0.000 0.441 317 K N 1.727 122.116 120.400 -0.018 0.000 2.362 317 K HA 0.056 4.376 4.320 0.000 0.000 0.200 317 K C 2.333 178.922 176.600 -0.019 0.000 1.046 317 K CA 0.882 57.162 56.287 -0.012 0.000 0.952 317 K CB -0.229 32.264 32.500 -0.012 0.000 0.753 317 K HN 0.756 nan 8.250 nan 0.000 0.466 318 A N 1.356 124.158 122.820 -0.031 0.000 1.972 318 A HA -0.154 4.166 4.320 0.000 0.000 0.219 318 A C 1.387 178.962 177.584 -0.015 0.000 1.169 318 A CA 0.818 52.836 52.037 -0.032 0.000 0.635 318 A CB -0.202 18.770 19.000 -0.047 0.000 0.810 318 A HN 0.221 nan 8.150 nan 0.000 0.446 319 Q N 0.638 120.433 119.800 -0.007 0.000 2.296 319 Q HA 0.526 4.866 4.340 0.000 0.000 0.263 319 Q C -0.067 175.944 176.000 0.020 0.000 1.026 319 Q CA 0.331 56.141 55.803 0.012 0.000 0.912 319 Q CB 0.408 29.160 28.738 0.025 0.000 1.198 319 Q HN 0.480 nan 8.270 nan 0.000 0.407 320 A N 3.795 126.628 122.820 0.022 0.000 2.520 320 A HA 0.486 4.806 4.320 0.000 0.000 0.235 320 A C 0.057 177.663 177.584 0.036 0.000 1.065 320 A CA 0.213 52.264 52.037 0.024 0.000 0.764 320 A CB -0.105 18.909 19.000 0.023 0.000 1.002 320 A HN 0.994 nan 8.150 nan 0.000 0.502 321 A N 0.940 123.776 122.820 0.026 0.000 2.511 321 A HA 0.500 4.820 4.320 0.000 0.000 0.242 321 A C 1.635 179.247 177.584 0.045 0.000 1.069 321 A CA 0.740 52.787 52.037 0.018 0.000 0.763 321 A CB -0.631 18.372 19.000 0.006 0.000 1.001 321 A HN 2.769 nan 8.150 nan 0.000 0.498 322 G N 1.704 110.528 108.800 0.041 0.000 2.199 322 G HA2 -0.194 3.766 3.960 0.000 0.000 0.254 322 G HA3 -0.194 3.766 3.960 0.000 0.000 0.254 322 G C 0.391 175.487 174.900 0.327 0.000 0.982 322 G CA 0.596 45.791 45.100 0.158 0.000 0.632 322 G HN 1.256 nan 8.290 nan 0.000 0.529 323 T N 0.973 115.671 114.554 0.240 0.000 2.859 323 T HA 0.688 5.038 4.350 0.000 0.000 0.281 323 T C -0.475 174.429 174.700 0.341 0.000 1.005 323 T CA 0.216 62.446 62.100 0.217 0.000 1.025 323 T CB 1.561 70.473 68.868 0.074 0.000 0.977 323 T HN 1.015 nan 8.240 nan 0.000 0.458 324 F N -0.852 119.219 119.950 0.201 0.000 2.601 324 F HA 0.812 5.339 4.527 0.000 0.000 0.309 324 F C -0.795 175.085 175.800 0.134 0.000 1.089 324 F CA -0.943 57.181 58.000 0.208 0.000 0.940 324 F CB 1.405 40.628 39.000 0.371 0.000 1.273 324 F HN 0.364 nan 8.300 nan 0.000 0.450 325 T N 2.709 117.428 114.554 0.275 0.000 2.879 325 T HA 0.692 5.042 4.350 0.000 0.000 0.290 325 T C -1.192 173.740 174.700 0.387 0.000 0.993 325 T CA -0.638 61.594 62.100 0.220 0.000 0.975 325 T CB 1.690 70.676 68.868 0.196 0.000 0.981 325 T HN 0.635 nan 8.240 nan 0.000 0.439 326 V N 1.624 121.758 119.914 0.367 0.000 2.925 326 V HA 1.024 5.144 4.120 0.000 0.000 0.311 326 V C 0.326 176.505 176.094 0.141 0.000 1.104 326 V CA -0.473 62.055 62.300 0.381 0.000 0.954 326 V CB 2.044 34.060 31.823 0.323 0.000 1.022 326 V HN 1.221 nan 8.190 nan 0.000 0.427 327 G N 1.505 110.324 108.800 0.031 0.000 2.320 327 G HA2 0.497 4.457 3.960 0.000 0.000 0.296 327 G HA3 0.497 4.457 3.960 0.000 0.000 0.296 327 G C -0.294 174.371 174.900 -0.392 0.000 1.306 327 G CA -0.040 44.811 45.100 -0.415 0.000 0.836 327 G HN 1.119 nan 8.290 nan 0.000 0.517 328 G N -0.202 108.371 108.800 -0.378 0.000 3.860 328 G HA2 0.463 4.423 3.960 0.000 0.000 0.269 328 G HA3 0.463 4.423 3.960 0.000 0.000 0.269 328 G C 0.754 175.528 174.900 -0.210 0.000 1.112 328 G CA -0.252 44.751 45.100 -0.162 0.000 1.674 328 G HN 0.380 nan 8.290 nan 0.000 0.628 329 F N 1.253 121.184 119.950 -0.032 0.000 2.154 329 F HA -0.200 4.327 4.527 0.000 0.000 0.301 329 F C 2.657 178.417 175.800 -0.066 0.000 1.087 329 F CA 1.329 59.297 58.000 -0.054 0.000 1.274 329 F CB -0.028 38.950 39.000 -0.037 0.000 1.009 329 F HN 0.452 nan 8.300 nan 0.000 0.485 330 D N 1.548 122.036 120.400 0.147 0.000 2.203 330 D HA -0.266 4.374 4.640 0.000 0.000 0.199 330 D C 1.015 177.329 176.300 0.023 0.000 0.997 330 D CA 2.037 56.081 54.000 0.074 0.000 0.863 330 D CB -0.577 40.272 40.800 0.081 0.000 0.928 330 D HN 0.525 nan 8.370 nan 0.000 0.458 331 M N -3.930 115.662 119.600 -0.014 0.000 4.816 331 M HA 0.711 5.191 4.480 0.000 0.000 0.560 331 M C -0.338 175.868 176.300 -0.157 0.000 2.256 331 M CA -0.495 54.784 55.300 -0.035 0.000 0.410 331 M CB 1.664 34.290 32.600 0.043 0.000 1.476 331 M HN -0.080 nan 8.290 nan 0.000 0.613 332 A N -0.351 122.346 122.820 -0.205 0.000 2.295 332 A HA 0.707 5.027 4.320 0.000 0.000 0.193 332 A C 0.343 177.758 177.584 -0.282 0.000 1.512 332 A CA 0.090 51.955 52.037 -0.285 0.000 1.103 332 A CB 0.692 19.472 19.000 -0.367 0.000 1.331 332 A HN 0.471 nan 8.150 nan 0.000 0.501 333 S N -0.493 115.009 115.700 -0.329 0.000 2.533 333 S HA 0.580 5.050 4.470 0.000 0.000 0.271 333 S C -1.020 173.294 174.600 -0.478 0.000 1.143 333 S CA -0.528 57.396 58.200 -0.460 0.000 0.891 333 S CB 1.836 64.950 63.200 -0.144 0.000 1.105 333 S HN 0.484 nan 8.310 nan 0.000 0.468 334 Q N 1.593 121.025 119.800 -0.613 0.000 2.372 334 Q HA 0.709 5.049 4.340 0.000 0.000 0.273 334 Q C -1.835 173.993 176.000 -0.287 0.000 1.078 334 Q CA -0.675 54.874 55.803 -0.423 0.000 0.806 334 Q CB 1.656 30.155 28.738 -0.398 0.000 1.332 334 Q HN 0.511 nan 8.270 nan 0.000 0.435 335 V N 3.476 123.201 119.914 -0.315 0.000 2.394 335 V HA 0.395 4.515 4.120 0.000 0.000 0.282 335 V C -1.144 174.787 176.094 -0.272 0.000 1.031 335 V CA -0.395 61.801 62.300 -0.174 0.000 0.881 335 V CB 0.739 32.486 31.823 -0.128 0.000 0.982 335 V HN 0.702 nan 8.190 nan 0.000 0.451 336 W N 2.721 124.006 121.300 -0.025 0.000 2.361 336 W HA 0.468 5.128 4.660 0.000 0.000 0.314 336 W C -0.060 176.458 176.519 -0.002 0.000 1.041 336 W CA -0.639 56.706 57.345 0.001 0.000 1.241 336 W CB 0.948 30.422 29.460 0.023 0.000 1.279 336 W HN 0.459 nan 8.180 nan 0.000 0.436 337 D N 3.041 123.541 120.400 0.168 0.000 2.316 337 D HA 0.079 4.719 4.640 0.000 0.000 0.245 337 D C 1.245 177.619 176.300 0.123 0.000 1.171 337 D CA -0.167 53.896 54.000 0.106 0.000 0.856 337 D CB 1.701 42.529 40.800 0.046 0.000 1.090 337 D HN 0.313 nan 8.370 nan 0.000 0.476 338 R N 3.199 123.759 120.500 0.101 0.000 2.090 338 R HA 0.141 4.481 4.340 0.000 0.000 0.219 338 R C 0.328 176.662 176.300 0.056 0.000 1.100 338 R CA 0.857 57.005 56.100 0.080 0.000 0.991 338 R CB 0.288 30.625 30.300 0.061 0.000 0.893 338 R HN 0.484 nan 8.270 nan 0.000 0.443 339 M N 1.231 120.859 119.600 0.047 0.000 2.271 339 M HA 0.313 4.793 4.480 0.000 0.000 0.285 339 M C -1.676 174.642 176.300 0.030 0.000 1.059 339 M CA -0.763 54.558 55.300 0.035 0.000 0.940 339 M CB 1.844 34.462 32.600 0.030 0.000 1.636 339 M HN 0.006 nan 8.290 nan 0.000 0.460 340 D N 3.011 123.427 120.400 0.027 0.000 2.368 340 D HA 0.221 4.861 4.640 0.000 0.000 0.240 340 D C 0.019 176.332 176.300 0.021 0.000 1.169 340 D CA 0.183 54.196 54.000 0.021 0.000 0.906 340 D CB 1.041 41.852 40.800 0.019 0.000 1.187 340 D HN 0.775 nan 8.370 nan 0.000 0.435 341 A N 1.683 124.514 122.820 0.018 0.000 2.496 341 A HA 0.297 4.617 4.320 0.000 0.000 0.278 341 A C 0.225 177.827 177.584 0.030 0.000 1.137 341 A CA 0.216 52.267 52.037 0.023 0.000 0.805 341 A CB -0.330 18.681 19.000 0.019 0.000 1.077 341 A HN 0.382 nan 8.150 nan 0.000 0.513 342 T N 1.650 116.225 114.554 0.035 0.000 2.912 342 T HA 0.578 4.928 4.350 0.000 0.000 0.288 342 T C -0.447 174.280 174.700 0.044 0.000 1.030 342 T CA -0.463 61.658 62.100 0.034 0.000 1.020 342 T CB 1.705 70.590 68.868 0.029 0.000 1.056 342 T HN 0.377 nan 8.240 nan 0.000 0.480 343 V N 2.402 122.339 119.914 0.038 0.000 2.487 343 V HA 0.504 4.624 4.120 0.000 0.000 0.298 343 V C -0.327 175.786 176.094 0.032 0.000 1.028 343 V CA -0.748 61.577 62.300 0.041 0.000 0.860 343 V CB 1.607 33.452 31.823 0.035 0.000 0.991 343 V HN 0.863 nan 8.190 nan 0.000 0.427 344 E N 2.547 122.767 120.200 0.034 0.000 2.336 344 E HA 0.785 5.135 4.350 0.000 0.000 0.267 344 E C -1.280 175.334 176.600 0.024 0.000 0.906 344 E CA -0.870 55.544 56.400 0.023 0.000 0.781 344 E CB 3.010 32.720 29.700 0.017 0.000 1.261 344 E HN 0.578 nan 8.360 nan 0.000 0.436 345 V N -1.456 118.466 119.914 0.014 0.000 2.914 345 V HA 0.789 4.909 4.120 0.000 0.000 0.314 345 V C -0.586 175.507 176.094 -0.001 0.000 1.084 345 V CA -0.844 61.465 62.300 0.014 0.000 0.963 345 V CB 1.785 33.619 31.823 0.018 0.000 1.025 345 V HN 0.724 nan 8.190 nan 0.000 0.432 346 S N 2.942 118.640 115.700 -0.004 0.000 2.733 346 S HA 0.531 5.001 4.470 0.000 0.000 0.307 346 S C 0.456 175.046 174.600 -0.018 0.000 1.127 346 S CA -0.882 57.304 58.200 -0.024 0.000 1.097 346 S CB 1.709 64.884 63.200 -0.042 0.000 1.003 346 S HN 0.737 nan 8.310 nan 0.000 0.477 347 R N 2.231 122.712 120.500 -0.031 0.000 2.115 347 R HA -0.009 4.332 4.340 0.000 0.000 0.230 347 R C 0.587 176.859 176.300 -0.046 0.000 1.111 347 R CA 1.232 57.319 56.100 -0.021 0.000 0.976 347 R CB -0.138 30.136 30.300 -0.044 0.000 0.870 347 R HN 0.930 nan 8.270 nan 0.000 0.445 348 E N 0.634 120.764 120.200 -0.116 0.000 3.659 348 E HA 0.134 4.484 4.350 0.000 0.000 0.217 348 E C -1.195 175.356 176.600 -0.082 0.000 1.141 348 E CA -0.351 55.953 56.400 -0.159 0.000 1.340 348 E CB 0.103 29.587 29.700 -0.360 0.000 1.295 348 E HN -0.111 nan 8.360 nan 0.000 0.434 349 D N 2.101 122.477 120.400 -0.040 0.000 2.274 349 D HA 0.096 4.736 4.640 0.000 0.000 0.239 349 D C 0.996 177.278 176.300 -0.030 0.000 1.104 349 D CA -0.216 53.752 54.000 -0.054 0.000 0.840 349 D CB 0.755 41.506 40.800 -0.081 0.000 1.100 349 D HN 0.420 nan 8.370 nan 0.000 0.477 350 R N 2.898 123.379 120.500 -0.032 0.000 3.641 350 R HA -0.359 3.981 4.340 0.000 0.000 0.527 350 R C 0.489 176.805 176.300 0.028 0.000 0.241 350 R CA 1.666 57.758 56.100 -0.013 0.000 1.639 350 R CB -1.692 28.581 30.300 -0.044 0.000 0.890 350 R HN 0.424 nan 8.270 nan 0.000 0.608 351 D N 1.226 121.640 120.400 0.022 0.000 2.087 351 D HA -0.124 4.516 4.640 0.000 0.000 0.192 351 D C 1.579 177.924 176.300 0.075 0.000 0.993 351 D CA 1.897 55.923 54.000 0.043 0.000 0.828 351 D CB -0.728 40.092 40.800 0.033 0.000 0.968 351 D HN 0.442 nan 8.370 nan 0.000 0.448 352 N N 0.454 119.195 118.700 0.069 0.000 2.090 352 N HA -0.285 4.455 4.740 0.000 0.000 0.156 352 N C 1.534 177.145 175.510 0.169 0.000 0.679 352 N CA 1.451 54.559 53.050 0.096 0.000 0.868 352 N CB -1.142 37.388 38.487 0.072 0.000 0.926 352 N HN 0.312 nan 8.380 nan 0.000 1.155 353 F N 0.556 120.503 119.950 -0.005 0.000 2.126 353 F HA -0.230 4.297 4.527 0.000 0.000 0.299 353 F C 2.041 177.841 175.800 0.000 0.000 1.096 353 F CA 0.911 58.909 58.000 -0.003 0.000 1.255 353 F CB 0.057 39.054 39.000 -0.006 0.000 0.997 353 F HN -0.083 nan 8.300 nan 0.000 0.479 354 V N -0.052 119.865 119.914 0.005 0.000 2.323 354 V HA -0.266 3.854 4.120 0.000 0.000 0.244 354 V C 1.806 177.863 176.094 -0.061 0.000 1.041 354 V CA 1.803 64.041 62.300 -0.104 0.000 1.025 354 V CB -0.539 31.257 31.823 -0.044 0.000 0.656 354 V HN 0.119 nan 8.190 nan 0.000 0.451 355 K N 0.464 120.864 120.400 -0.001 0.000 2.555 355 K HA 0.045 4.365 4.320 0.000 0.000 0.193 355 K C 0.901 177.510 176.600 0.014 0.000 1.032 355 K CA 0.158 56.450 56.287 0.009 0.000 1.004 355 K CB -0.839 31.679 32.500 0.030 0.000 0.804 355 K HN 0.416 nan 8.250 nan 0.000 0.496 356 N N 0.637 119.346 118.700 0.015 0.000 2.725 356 N HA -0.230 4.510 4.740 0.000 0.000 0.251 356 N C -0.658 174.885 175.510 0.054 0.000 1.031 356 N CA 0.797 53.867 53.050 0.033 0.000 0.720 356 N CB -0.653 37.834 38.487 0.000 0.000 0.930 356 N HN 0.274 nan 8.380 nan 0.000 0.543 357 M N -0.344 119.299 119.600 0.072 0.000 2.653 357 M HA 0.608 5.088 4.480 0.000 0.000 0.262 357 M C -0.460 175.884 176.300 0.075 0.000 1.002 357 M CA -0.723 54.618 55.300 0.068 0.000 1.084 357 M CB 0.882 33.523 32.600 0.068 0.000 1.511 357 M HN 0.053 nan 8.290 nan 0.000 0.612 358 L N -0.501 120.764 121.223 0.070 0.000 2.549 358 L HA 0.420 4.760 4.340 0.000 0.000 0.259 358 L C -1.396 175.520 176.870 0.076 0.000 0.934 358 L CA 0.083 54.961 54.840 0.063 0.000 0.865 358 L CB 2.495 44.586 42.059 0.054 0.000 1.352 358 L HN 0.552 nan 8.230 nan 0.000 0.410 359 T N 5.192 119.785 114.554 0.065 0.000 2.758 359 T HA 0.618 4.968 4.350 0.000 0.000 0.285 359 T C -0.284 174.469 174.700 0.088 0.000 0.981 359 T CA -0.302 61.856 62.100 0.098 0.000 0.965 359 T CB 0.581 69.468 68.868 0.031 0.000 0.927 359 T HN 0.256 nan 8.240 nan 0.000 0.448 360 I N 4.171 124.811 120.570 0.118 0.000 2.385 360 I HA 0.494 4.664 4.170 0.000 0.000 0.294 360 I C -0.272 175.915 176.117 0.118 0.000 0.988 360 I CA -1.005 60.343 61.300 0.080 0.000 1.265 360 I CB 1.135 39.156 38.000 0.035 0.000 1.388 360 I HN 0.416 nan 8.210 nan 0.000 0.480 361 L N 7.026 128.304 121.223 0.091 0.000 2.410 361 L HA 0.509 4.849 4.340 0.000 0.000 0.270 361 L C -1.123 175.812 176.870 0.107 0.000 0.983 361 L CA -0.184 54.731 54.840 0.126 0.000 0.822 361 L CB 1.713 43.834 42.059 0.103 0.000 1.285 361 L HN 0.763 nan 8.230 nan 0.000 0.409 362 C N 6.047 125.445 119.300 0.163 0.000 2.386 362 C HA 0.698 5.158 4.460 0.000 0.000 0.318 362 C C -0.192 174.906 174.990 0.179 0.000 1.128 362 C CA -0.332 58.788 59.018 0.170 0.000 1.438 362 C CB -0.382 27.493 27.740 0.226 0.000 1.987 362 C HN 0.959 nan 8.230 nan 0.000 0.426 363 E N 3.587 123.850 120.200 0.106 0.000 2.281 363 E HA 0.781 5.131 4.350 0.000 0.000 0.257 363 E C -1.028 175.598 176.600 0.043 0.000 0.971 363 E CA -0.599 55.846 56.400 0.074 0.000 0.839 363 E CB 2.038 31.777 29.700 0.065 0.000 1.238 363 E HN 0.698 nan 8.360 nan 0.000 0.412 364 E N 0.225 120.441 120.200 0.028 0.000 2.431 364 E HA 0.223 4.573 4.350 0.000 0.000 0.287 364 E C -1.613 174.998 176.600 0.017 0.000 1.032 364 E CA -0.637 55.773 56.400 0.018 0.000 0.839 364 E CB 1.639 31.341 29.700 0.004 0.000 1.218 364 E HN 0.534 nan 8.360 nan 0.000 0.424 365 R N 3.887 124.401 120.500 0.023 0.000 2.360 365 R HA 0.528 4.868 4.340 0.000 0.000 0.318 365 R C -0.419 175.904 176.300 0.037 0.000 0.950 365 R CA -0.522 55.594 56.100 0.028 0.000 0.837 365 R CB 1.161 31.480 30.300 0.030 0.000 1.165 365 R HN 0.372 nan 8.270 nan 0.000 0.458 366 L N 1.075 122.320 121.223 0.036 0.000 2.260 366 L HA 0.910 5.250 4.340 0.000 0.000 0.265 366 L C -0.357 176.553 176.870 0.066 0.000 1.015 366 L CA -1.211 53.659 54.840 0.050 0.000 0.826 366 L CB 1.968 44.043 42.059 0.028 0.000 1.373 366 L HN 0.690 nan 8.230 nan 0.000 0.450 367 A N 1.671 124.547 122.820 0.092 0.000 2.512 367 A HA 0.496 4.816 4.320 0.000 0.000 0.290 367 A C -1.802 175.861 177.584 0.131 0.000 1.041 367 A CA -0.342 51.758 52.037 0.106 0.000 0.911 367 A CB 0.962 20.036 19.000 0.123 0.000 1.407 367 A HN 0.399 nan 8.150 nan 0.000 0.398 368 L N 2.853 124.108 121.223 0.053 0.000 2.257 368 L HA 0.823 5.163 4.340 0.000 0.000 0.290 368 L C 0.280 177.091 176.870 -0.098 0.000 1.044 368 L CA 0.060 54.873 54.840 -0.045 0.000 0.810 368 L CB 1.080 43.078 42.059 -0.101 0.000 1.193 368 L HN 1.025 nan 8.230 nan 0.000 0.425 369 A N 4.403 127.168 122.820 -0.091 0.000 2.317 369 A HA 0.612 4.932 4.320 0.000 0.000 0.327 369 A C -0.905 176.446 177.584 -0.388 0.000 1.178 369 A CA -0.508 51.534 52.037 0.008 0.000 0.817 369 A CB 0.396 19.611 19.000 0.359 0.000 1.189 369 A HN 0.762 nan 8.150 nan 0.000 0.489 370 H N 3.061 122.186 119.070 0.091 0.000 2.725 370 H HA 0.229 4.785 4.556 0.000 0.000 0.283 370 H C -0.105 175.234 175.328 0.017 0.000 1.110 370 H CA -0.066 55.963 56.048 -0.032 0.000 1.289 370 H CB 0.422 30.208 29.762 0.040 0.000 1.400 370 H HN 0.860 nan 8.280 nan 0.000 0.493 371 Y N 1.619 121.823 120.300 -0.159 0.000 2.130 371 Y HA -0.028 4.522 4.550 0.000 0.000 0.287 371 Y C 0.733 176.542 175.900 -0.153 0.000 1.124 371 Y CA 0.268 58.196 58.100 -0.286 0.000 1.118 371 Y CB 0.450 38.740 38.460 -0.283 0.000 0.994 371 Y HN 0.047 nan 8.280 nan 0.000 0.497 372 R N 0.408 120.904 120.500 -0.006 0.000 2.310 372 R HA 0.222 4.562 4.340 0.000 0.000 0.316 372 R C -2.374 173.864 176.300 -0.104 0.000 1.004 372 R CA -1.721 54.323 56.100 -0.094 0.000 0.900 372 R CB 1.045 31.181 30.300 -0.273 0.000 1.152 372 R HN 0.006 nan 8.270 nan 0.000 0.513 373 P HA -0.034 nan 4.420 nan 0.000 0.220 373 P C 0.510 177.746 177.300 -0.106 0.000 1.152 373 P CA 0.886 63.929 63.100 -0.096 0.000 0.812 373 P CB 0.497 32.163 31.700 -0.057 0.000 0.792 374 T N -0.763 113.744 114.554 -0.078 0.000 3.051 374 T HA -0.002 4.348 4.350 0.000 0.000 0.269 374 T C 1.595 176.241 174.700 -0.089 0.000 1.127 374 T CA 1.157 63.217 62.100 -0.068 0.000 1.107 374 T CB -0.544 68.305 68.868 -0.032 0.000 0.898 374 T HN 0.051 nan 8.240 nan 0.000 0.517 375 A N 0.712 123.448 122.820 -0.140 0.000 2.302 375 A HA 0.461 4.781 4.320 0.000 0.000 0.219 375 A C 0.562 177.993 177.584 -0.255 0.000 1.243 375 A CA -0.059 51.866 52.037 -0.186 0.000 0.856 375 A CB -0.255 18.558 19.000 -0.312 0.000 0.893 375 A HN 0.497 nan 8.150 nan 0.000 0.491 376 I N 0.893 121.332 120.570 -0.218 0.000 2.582 376 I HA 0.414 4.584 4.170 0.000 0.000 0.292 376 I C -1.188 174.858 176.117 -0.118 0.000 1.066 376 I CA -0.766 60.391 61.300 -0.239 0.000 1.053 376 I CB 2.092 39.934 38.000 -0.264 0.000 1.241 376 I HN -0.076 nan 8.210 nan 0.000 0.421 377 I N 4.642 125.178 120.570 -0.057 0.000 2.569 377 I HA 0.496 4.666 4.170 0.000 0.000 0.296 377 I C -0.446 175.630 176.117 -0.068 0.000 1.028 377 I CA -0.758 60.538 61.300 -0.007 0.000 1.082 377 I CB 1.866 39.931 38.000 0.109 0.000 1.264 377 I HN 0.576 nan 8.210 nan 0.000 0.429 378 K N 2.711 123.019 120.400 -0.153 0.000 2.427 378 K HA 0.784 5.104 4.320 0.000 0.000 0.252 378 K C -0.782 175.525 176.600 -0.489 0.000 0.931 378 K CA -0.417 55.667 56.287 -0.337 0.000 0.793 378 K CB 2.727 35.117 32.500 -0.183 0.000 1.211 378 K HN 0.940 nan 8.250 nan 0.000 0.426 379 G N 0.763 108.925 108.800 -1.063 0.000 2.721 379 G HA2 0.469 4.429 3.960 0.000 0.000 0.296 379 G HA3 0.469 4.429 3.960 0.000 0.000 0.296 379 G C -1.490 173.156 174.900 -0.423 0.000 1.383 379 G CA -0.518 44.111 45.100 -0.785 0.000 0.788 379 G HN 0.408 nan 8.290 nan 0.000 0.500 380 T N 0.686 115.255 114.554 0.025 0.000 2.812 380 T HA 0.384 4.734 4.350 0.000 0.000 0.282 380 T C -0.897 173.978 174.700 0.292 0.000 0.990 380 T CA -0.182 62.040 62.100 0.204 0.000 0.960 380 T CB 1.177 70.125 68.868 0.133 0.000 0.948 380 T HN 0.257 nan 8.240 nan 0.000 0.438 381 F N 2.765 122.854 119.950 0.232 0.000 2.613 381 F HA 0.126 4.653 4.527 0.000 0.000 0.341 381 F C 1.231 177.092 175.800 0.102 0.000 1.288 381 F CA -0.170 57.914 58.000 0.139 0.000 1.103 381 F CB -0.267 38.795 39.000 0.103 0.000 1.423 381 F HN 0.415 nan 8.300 nan 0.000 0.651 382 S N 2.506 118.312 115.700 0.178 0.000 3.024 382 S HA 0.295 4.765 4.470 0.000 0.000 0.316 382 S C 0.141 174.822 174.600 0.134 0.000 1.197 382 S CA -0.227 58.059 58.200 0.142 0.000 1.097 382 S CB -0.445 62.822 63.200 0.112 0.000 1.471 382 S HN 0.660 nan 8.310 nan 0.000 0.543 383 S N 0.000 115.787 115.700 0.145 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.273 58.200 0.121 0.000 1.107 383 S CB 0.000 63.291 63.200 0.152 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517