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 3nmn_1_B DATA FIRST_RESID 126 DATA SEQUENCE VPLYGFTSIC GRRPEMEDAV STIPRFLQSX XXXXXXXXXD PQSAAHFFGV DATA SEQUENCE YDGHGGSQVA NYCRERMHLA LAEEIAKEKP MLXDGDTWLE KWKKALFNSF DATA SEQUENCE LRVDSEIESV APETVGSTSV VAVVFPSHIF VANCGDSRAV LCRGKTALPL DATA SEQUENCE SVDHKPDRED EAARIEAAGG KVIQWNGARV FGVLAMSRSI GDRYLKPSII DATA SEQUENCE PDPEVTAVKR VKEDDCLILA SDGVWDVMTD EEACEMARKR ILLWHKXXXX DATA SEQUENCE XXXXXXXXXX XXXEGKDPAA MSAAEYLSKL AIQRGSKDNI SVVVVDLKP 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 126 V HA 0.000 nan 4.120 nan 0.000 0.244 126 V C 0.000 176.141 176.094 0.079 0.000 1.182 126 V CA 0.000 62.347 62.300 0.078 0.000 1.235 126 V CB 0.000 31.866 31.823 0.071 0.000 1.184 127 P HA 0.698 nan 4.420 nan 0.000 0.287 127 P C -1.090 176.308 177.300 0.164 0.000 1.270 127 P CA -0.540 62.603 63.100 0.071 0.000 0.844 127 P CB 2.250 33.855 31.700 -0.158 0.000 1.068 128 L N 3.566 124.887 121.223 0.163 0.000 2.295 128 L HA 0.449 4.977 4.340 0.313 0.000 0.281 128 L C -0.480 176.471 176.870 0.134 0.000 1.018 128 L CA -0.777 54.108 54.840 0.074 0.000 0.841 128 L CB 0.344 42.411 42.059 0.013 0.000 1.218 128 L HN 0.514 nan 8.230 nan 0.000 0.424 129 Y N 1.287 121.589 120.300 0.003 0.000 2.625 129 Y HA 0.951 5.689 4.550 0.314 0.000 0.338 129 Y C -0.389 175.543 175.900 0.052 0.000 1.123 129 Y CA -1.117 56.990 58.100 0.012 0.000 1.046 129 Y CB 1.862 40.380 38.460 0.095 0.000 1.299 129 Y HN 0.370 nan 8.280 nan 0.000 0.464 130 G N 0.837 109.768 108.800 0.218 0.000 2.690 130 G HA2 0.712 4.859 3.960 0.313 0.000 0.291 130 G HA3 0.712 4.859 3.960 0.313 0.000 0.291 130 G C -2.101 172.997 174.900 0.329 0.000 1.403 130 G CA -0.906 44.260 45.100 0.110 0.000 0.864 130 G HN 1.202 nan 8.290 nan 0.000 0.480 131 F N -1.700 118.298 119.950 0.080 0.000 2.693 131 F HA 0.855 5.570 4.527 0.314 0.000 0.309 131 F C -0.884 174.943 175.800 0.045 0.000 1.129 131 F CA -1.132 56.916 58.000 0.080 0.000 0.948 131 F CB 1.801 40.886 39.000 0.141 0.000 1.315 131 F HN 0.544 nan 8.300 nan 0.000 0.447 132 T N 1.244 115.912 114.554 0.188 0.000 3.032 132 T HA 0.575 5.112 4.350 0.313 0.000 0.312 132 T C -1.628 173.160 174.700 0.147 0.000 1.078 132 T CA -0.857 61.290 62.100 0.078 0.000 1.028 132 T CB 1.592 70.462 68.868 0.003 0.000 1.091 132 T HN 0.848 nan 8.240 nan 0.000 0.457 133 S N 3.270 119.056 115.700 0.144 0.000 2.775 133 S HA 0.700 5.358 4.470 0.313 0.000 0.277 133 S C -0.683 173.967 174.600 0.084 0.000 1.156 133 S CA -0.765 57.509 58.200 0.123 0.000 1.081 133 S CB -0.228 63.070 63.200 0.164 0.000 1.054 133 S HN 0.695 nan 8.310 nan 0.000 0.482 134 I N 1.351 121.954 120.570 0.054 0.000 2.846 134 I HA 0.587 4.945 4.170 0.313 0.000 0.307 134 I C 1.278 177.417 176.117 0.037 0.000 1.053 134 I CA -1.176 60.148 61.300 0.040 0.000 1.050 134 I CB 1.377 39.391 38.000 0.023 0.000 1.239 134 I HN 0.511 nan 8.210 nan 0.000 0.439 135 C N 3.328 122.648 119.300 0.033 0.000 2.446 135 C HA 0.305 4.953 4.460 0.313 0.000 0.279 135 C C 1.639 176.644 174.990 0.026 0.000 1.366 135 C CA 1.094 60.131 59.018 0.032 0.000 1.763 135 C CB -2.044 25.714 27.740 0.030 0.000 1.929 135 C HN 1.278 nan 8.230 nan 0.000 0.509 136 G N 0.469 109.280 108.800 0.018 0.000 2.552 136 G HA2 -0.279 3.869 3.960 0.313 0.000 0.265 136 G HA3 -0.279 3.869 3.960 0.313 0.000 0.265 136 G C 0.176 175.083 174.900 0.012 0.000 1.234 136 G CA 0.217 45.324 45.100 0.011 0.000 0.944 136 G HN 0.608 nan 8.290 nan 0.000 0.568 137 R N 0.629 121.136 120.500 0.011 0.000 3.351 137 R HA 0.269 4.797 4.340 0.313 0.000 0.296 137 R C 0.678 176.989 176.300 0.018 0.000 1.427 137 R CA -0.413 55.695 56.100 0.012 0.000 1.257 137 R CB 0.276 30.581 30.300 0.008 0.000 1.378 137 R HN 0.200 nan 8.270 nan 0.000 0.610 138 R N 0.581 121.094 120.500 0.022 0.000 2.643 138 R HA 0.253 4.781 4.340 0.313 0.000 0.272 138 R C -1.620 174.696 176.300 0.026 0.000 0.995 138 R CA -2.067 54.049 56.100 0.028 0.000 1.032 138 R CB 0.980 31.301 30.300 0.035 0.000 1.126 138 R HN -0.055 nan 8.270 nan 0.000 0.505 139 P HA -0.030 nan 4.420 nan 0.000 0.215 139 P C -0.409 176.907 177.300 0.026 0.000 1.157 139 P CA 1.268 64.383 63.100 0.025 0.000 0.859 139 P CB 0.418 32.133 31.700 0.025 0.000 0.786 140 E N -0.803 119.416 120.200 0.031 0.000 2.263 140 E HA 0.438 4.976 4.350 0.313 0.000 0.264 140 E C -0.662 175.960 176.600 0.038 0.000 0.923 140 E CA -1.031 55.388 56.400 0.032 0.000 0.802 140 E CB 1.210 30.930 29.700 0.033 0.000 1.228 140 E HN -0.131 nan 8.360 nan 0.000 0.417 141 M N 1.637 121.260 119.600 0.038 0.000 2.088 141 M HA 0.168 4.836 4.480 0.313 0.000 0.346 141 M C -0.222 176.108 176.300 0.049 0.000 1.111 141 M CA 0.251 55.578 55.300 0.045 0.000 1.017 141 M CB 0.358 32.985 32.600 0.045 0.000 1.568 141 M HN 0.458 nan 8.290 nan 0.000 0.445 142 E N 1.714 121.948 120.200 0.058 0.000 2.714 142 E HA 0.168 4.706 4.350 0.313 0.000 0.219 142 E C -0.816 175.830 176.600 0.076 0.000 0.979 142 E CA -0.141 56.295 56.400 0.060 0.000 1.092 142 E CB 0.687 30.424 29.700 0.061 0.000 1.049 142 E HN 0.639 nan 8.360 nan 0.000 0.487 143 D N 0.881 121.331 120.400 0.083 0.000 2.277 143 D HA 0.593 5.420 4.640 0.313 0.000 0.250 143 D C -0.694 175.674 176.300 0.113 0.000 1.032 143 D CA -0.238 53.823 54.000 0.101 0.000 0.947 143 D CB 1.649 42.502 40.800 0.087 0.000 1.159 143 D HN 0.100 nan 8.370 nan 0.000 0.460 144 A N 0.736 123.647 122.820 0.151 0.000 2.547 144 A HA 0.638 5.145 4.320 0.313 0.000 0.297 144 A C -1.468 176.218 177.584 0.170 0.000 1.056 144 A CA -0.578 51.563 52.037 0.173 0.000 0.688 144 A CB 1.313 20.437 19.000 0.206 0.000 1.282 144 A HN 0.305 nan 8.150 nan 0.000 0.400 145 V N 0.711 120.680 119.914 0.092 0.000 2.823 145 V HA 0.851 5.159 4.120 0.313 0.000 0.312 145 V C 0.005 176.065 176.094 -0.056 0.000 1.072 145 V CA -0.468 61.812 62.300 -0.034 0.000 0.937 145 V CB 2.162 33.931 31.823 -0.092 0.000 1.013 145 V HN 1.039 nan 8.190 nan 0.000 0.430 146 S N 2.309 117.959 115.700 -0.083 0.000 2.736 146 S HA 0.656 5.314 4.470 0.313 0.000 0.285 146 S C -0.556 173.939 174.600 -0.174 0.000 1.163 146 S CA -0.330 57.823 58.200 -0.077 0.000 1.025 146 S CB 1.164 64.471 63.200 0.178 0.000 1.030 146 S HN 1.031 nan 8.310 nan 0.000 0.486 147 T N 2.946 117.302 114.554 -0.330 0.000 2.864 147 T HA 0.722 5.260 4.350 0.313 0.000 0.299 147 T C -0.595 173.812 174.700 -0.489 0.000 1.011 147 T CA -0.564 61.255 62.100 -0.469 0.000 0.975 147 T CB 0.330 68.934 68.868 -0.441 0.000 0.962 147 T HN 0.455 nan 8.240 nan 0.000 0.448 148 I N 4.406 124.616 120.570 -0.600 0.000 2.503 148 I HA 0.356 4.713 4.170 0.313 0.000 0.282 148 I C -2.723 173.233 176.117 -0.269 0.000 1.059 148 I CA -2.377 58.704 61.300 -0.364 0.000 1.081 148 I CB 2.491 40.272 38.000 -0.365 0.000 1.210 148 I HN 0.364 nan 8.210 nan 0.000 0.450 149 P HA 0.202 nan 4.420 nan 0.000 0.272 149 P C -0.506 176.908 177.300 0.190 0.000 1.230 149 P CA -0.409 62.671 63.100 -0.033 0.000 0.788 149 P CB 0.390 32.044 31.700 -0.077 0.000 0.949 150 R N 0.947 121.682 120.500 0.392 0.000 3.118 150 R HA -0.228 4.299 4.340 0.313 0.000 0.238 150 R C 0.721 177.115 176.300 0.156 0.000 0.884 150 R CA 0.435 56.668 56.100 0.222 0.000 0.601 150 R CB -2.514 27.878 30.300 0.152 0.000 1.009 150 R HN 0.584 nan 8.270 nan 0.000 0.478 151 F N -1.946 118.038 119.950 0.057 0.000 2.641 151 F HA 0.051 4.766 4.527 0.314 0.000 0.298 151 F C 1.175 177.016 175.800 0.068 0.000 1.146 151 F CA 0.557 58.581 58.000 0.040 0.000 1.464 151 F CB 0.069 39.080 39.000 0.018 0.000 1.101 151 F HN 0.114 nan 8.300 nan 0.000 0.585 152 L N -0.035 120.852 121.223 -0.560 0.000 2.640 152 L HA 0.103 4.630 4.340 0.313 0.000 0.230 152 L C 2.189 178.962 176.870 -0.161 0.000 1.123 152 L CA -0.100 54.471 54.840 -0.449 0.000 0.900 152 L CB -0.524 41.245 42.059 -0.484 0.000 1.146 152 L HN 0.172 nan 8.230 nan 0.000 0.484 153 Q N 1.787 121.540 119.800 -0.079 0.000 1.992 153 Q HA -0.235 4.293 4.340 0.313 0.000 0.216 153 Q C 0.830 176.820 176.000 -0.016 0.000 1.047 153 Q CA 2.332 58.124 55.803 -0.018 0.000 0.899 153 Q CB -0.009 28.737 28.738 0.015 0.000 1.021 153 Q HN 0.600 nan 8.270 nan 0.000 0.421 166 P HA 0.015 nan 4.420 nan 0.000 0.261 166 P C 0.357 177.780 177.300 0.204 0.000 1.297 166 P CA 0.899 64.049 63.100 0.083 0.000 0.757 166 P CB 0.120 31.819 31.700 -0.001 0.000 1.149 167 Q N -3.427 116.515 119.800 0.237 0.000 2.225 167 Q HA 0.079 4.607 4.340 0.313 0.000 0.230 167 Q C 1.073 177.208 176.000 0.225 0.000 0.729 167 Q CA 0.094 56.122 55.803 0.375 0.000 0.918 167 Q CB -0.300 28.630 28.738 0.320 0.000 1.262 167 Q HN 0.143 nan 8.270 nan 0.000 0.473 168 S N 0.113 115.879 115.700 0.110 0.000 2.685 168 S HA 0.582 5.240 4.470 0.313 0.000 0.240 168 S C 1.062 175.664 174.600 0.003 0.000 0.967 168 S CA 0.027 58.248 58.200 0.035 0.000 1.009 168 S CB 0.828 64.049 63.200 0.036 0.000 0.776 168 S HN 0.413 nan 8.310 nan 0.000 0.467 169 A N 0.413 123.204 122.820 -0.048 0.000 2.390 169 A HA 0.778 5.286 4.320 0.313 0.000 0.232 169 A C 1.040 178.269 177.584 -0.593 0.000 1.233 169 A CA 0.087 52.030 52.037 -0.157 0.000 0.907 169 A CB -0.237 18.733 19.000 -0.049 0.000 0.967 169 A HN 0.779 nan 8.150 nan 0.000 0.512 170 A N 1.249 123.706 122.820 -0.604 0.000 2.450 170 A HA 0.522 5.030 4.320 0.313 0.000 0.255 170 A C -0.413 176.967 177.584 -0.340 0.000 1.096 170 A CA -0.056 51.460 52.037 -0.870 0.000 0.778 170 A CB -0.098 18.294 19.000 -1.013 0.000 1.031 170 A HN 0.479 nan 8.150 nan 0.000 0.494 171 H N 1.244 120.283 119.070 -0.053 0.000 2.469 171 H HA 0.413 5.156 4.556 0.313 0.000 0.342 171 H C -1.310 173.891 175.328 -0.211 0.000 1.115 171 H CA -0.808 55.204 56.048 -0.058 0.000 1.204 171 H CB 1.343 31.084 29.762 -0.035 0.000 1.492 171 H HN 0.623 nan 8.280 nan 0.000 0.499 172 F N 2.914 122.539 119.950 -0.541 0.000 2.420 172 F HA 0.456 5.170 4.527 0.311 0.000 0.342 172 F C -1.264 173.950 175.800 -0.977 0.000 1.113 172 F CA -0.586 56.977 58.000 -0.729 0.000 1.059 172 F CB 0.568 38.943 39.000 -1.043 0.000 1.128 172 F HN 0.309 nan 8.300 nan 0.000 0.475 173 F N 3.512 123.152 119.950 -0.517 0.000 2.561 173 F HA 0.669 5.383 4.527 0.312 0.000 0.313 173 F C 0.175 175.697 175.800 -0.463 0.000 1.126 173 F CA -0.912 56.871 58.000 -0.361 0.000 0.918 173 F CB 2.187 41.017 39.000 -0.282 0.000 1.199 173 F HN 0.605 nan 8.300 nan 0.000 0.444 174 G N 1.522 110.238 108.800 -0.140 0.000 2.682 174 G HA2 0.657 4.805 3.960 0.313 0.000 0.300 174 G HA3 0.657 4.805 3.960 0.313 0.000 0.300 174 G C -2.245 172.319 174.900 -0.560 0.000 1.391 174 G CA -0.833 44.067 45.100 -0.334 0.000 0.990 174 G HN 0.489 nan 8.290 nan 0.000 0.501 175 V N 1.525 121.014 119.914 -0.708 0.000 2.638 175 V HA 0.551 4.859 4.120 0.313 0.000 0.306 175 V C -1.478 174.213 176.094 -0.671 0.000 1.052 175 V CA -0.790 61.194 62.300 -0.526 0.000 0.885 175 V CB 1.673 33.400 31.823 -0.160 0.000 0.999 175 V HN 0.676 nan 8.190 nan 0.000 0.424 176 Y N 1.993 122.332 120.300 0.065 0.000 2.363 176 Y HA 0.492 5.228 4.550 0.311 0.000 0.325 176 Y C -0.228 175.711 175.900 0.065 0.000 0.984 176 Y CA -1.364 56.770 58.100 0.057 0.000 1.248 176 Y CB 1.423 39.901 38.460 0.030 0.000 1.116 176 Y HN 0.605 nan 8.280 nan 0.000 0.470 177 D N 2.721 123.239 120.400 0.196 0.000 2.443 177 D HA 0.346 5.174 4.640 0.313 0.000 0.221 177 D C 0.314 176.717 176.300 0.171 0.000 1.097 177 D CA -0.106 53.994 54.000 0.166 0.000 0.865 177 D CB 0.870 41.768 40.800 0.163 0.000 1.034 177 D HN 0.747 nan 8.370 nan 0.000 0.511 178 G N 2.852 111.722 108.800 0.116 0.000 2.507 178 G HA2 0.452 4.600 3.960 0.313 0.000 0.271 178 G HA3 0.452 4.600 3.960 0.313 0.000 0.271 178 G C -0.303 174.641 174.900 0.074 0.000 1.189 178 G CA -0.477 44.633 45.100 0.017 0.000 0.859 178 G HN 0.705 nan 8.290 nan 0.000 0.542 179 H N -1.459 117.657 119.070 0.078 0.000 2.961 179 H HA 0.521 5.262 4.556 0.307 0.000 0.371 179 H C 0.697 176.062 175.328 0.062 0.000 1.190 179 H CA -0.609 55.483 56.048 0.073 0.000 1.138 179 H CB 1.352 31.165 29.762 0.085 0.000 1.816 179 H HN 1.413 nan 8.280 nan 0.000 0.551 180 G N -0.013 108.889 108.800 0.170 0.000 2.184 180 G HA2 0.049 4.197 3.960 0.313 0.000 0.264 180 G HA3 0.049 4.197 3.960 0.313 0.000 0.264 180 G C 0.570 175.483 174.900 0.023 0.000 0.975 180 G CA 0.532 45.688 45.100 0.093 0.000 0.642 180 G HN 1.802 nan 8.290 nan 0.000 0.536 181 G N -2.354 106.454 108.800 0.013 0.000 2.369 181 G HA2 0.543 4.691 3.960 0.313 0.000 0.293 181 G HA3 0.543 4.691 3.960 0.313 0.000 0.293 181 G C 0.410 175.306 174.900 -0.008 0.000 1.301 181 G CA 0.839 45.939 45.100 -0.001 0.000 0.913 181 G HN 1.734 nan 8.290 nan 0.000 0.540 182 S N -1.455 114.244 115.700 -0.001 0.000 2.603 182 S HA 0.142 4.800 4.470 0.313 0.000 0.232 182 S C 1.620 176.223 174.600 0.004 0.000 1.016 182 S CA 0.826 59.031 58.200 0.008 0.000 0.976 182 S CB 0.674 63.889 63.200 0.025 0.000 0.921 182 S HN 0.552 nan 8.310 nan 0.000 0.516 183 Q N 1.638 121.433 119.800 -0.008 0.000 2.135 183 Q HA 0.004 4.532 4.340 0.313 0.000 0.204 183 Q C 2.037 178.043 176.000 0.009 0.000 0.981 183 Q CA 1.874 57.678 55.803 0.002 0.000 0.856 183 Q CB -0.602 28.123 28.738 -0.020 0.000 0.902 183 Q HN 0.499 nan 8.270 nan 0.000 0.425 184 V N 0.305 120.199 119.914 -0.034 0.000 2.407 184 V HA -0.149 4.159 4.120 0.313 0.000 0.245 184 V C 2.124 178.198 176.094 -0.032 0.000 1.041 184 V CA 1.507 63.777 62.300 -0.049 0.000 1.040 184 V CB -0.987 30.774 31.823 -0.104 0.000 0.671 184 V HN 0.418 nan 8.190 nan 0.000 0.455 185 A N 0.606 123.411 122.820 -0.024 0.000 1.902 185 A HA -0.221 4.287 4.320 0.313 0.000 0.217 185 A C 2.036 179.613 177.584 -0.013 0.000 1.181 185 A CA 2.048 54.091 52.037 0.010 0.000 0.623 185 A CB -0.686 18.366 19.000 0.086 0.000 0.818 185 A HN 0.569 nan 8.150 nan 0.000 0.443 186 N N -1.532 117.178 118.700 0.016 0.000 2.223 186 N HA -0.157 4.771 4.740 0.313 0.000 0.185 186 N C 1.490 176.984 175.510 -0.025 0.000 1.016 186 N CA 1.525 54.581 53.050 0.010 0.000 0.863 186 N CB -0.584 37.919 38.487 0.027 0.000 0.983 186 N HN 0.693 nan 8.380 nan 0.000 0.429 187 Y N 1.064 121.287 120.300 -0.128 0.000 2.163 187 Y HA -0.190 4.549 4.550 0.316 0.000 0.288 187 Y C 2.426 178.182 175.900 -0.240 0.000 1.136 187 Y CA 1.216 59.226 58.100 -0.150 0.000 1.147 187 Y CB -0.389 37.992 38.460 -0.131 0.000 0.987 187 Y HN 0.036 nan 8.280 nan 0.000 0.509 188 C N 0.493 119.669 119.300 -0.207 0.000 2.401 188 C HA -0.226 4.422 4.460 0.313 0.000 0.276 188 C C 2.805 177.377 174.990 -0.697 0.000 1.233 188 C CA 1.638 60.301 59.018 -0.591 0.000 1.753 188 C CB -1.370 25.733 27.740 -1.061 0.000 2.029 188 C HN 0.564 nan 8.230 nan 0.000 0.478 189 R N 1.467 121.673 120.500 -0.491 0.000 2.091 189 R HA -0.190 4.338 4.340 0.313 0.000 0.238 189 R C 2.179 178.434 176.300 -0.074 0.000 1.136 189 R CA 2.182 58.210 56.100 -0.120 0.000 0.959 189 R CB -0.348 29.972 30.300 0.033 0.000 0.856 189 R HN 0.826 nan 8.270 nan 0.000 0.437 190 E N -1.097 118.992 120.200 -0.184 0.000 2.385 190 E HA -0.131 4.407 4.350 0.313 0.000 0.194 190 E C 1.765 178.176 176.600 -0.314 0.000 1.013 190 E CA 0.451 56.745 56.400 -0.177 0.000 0.866 190 E CB 0.168 29.723 29.700 -0.241 0.000 0.832 190 E HN 0.109 nan 8.360 nan 0.000 0.500 191 R N -0.349 119.897 120.500 -0.424 0.000 2.310 191 R HA 0.261 4.788 4.340 0.313 0.000 0.199 191 R C 1.926 178.017 176.300 -0.349 0.000 0.891 191 R CA 0.617 56.438 56.100 -0.465 0.000 1.060 191 R CB -0.290 29.633 30.300 -0.629 0.000 1.188 191 R HN 0.139 nan 8.270 nan 0.000 0.607 192 M N 0.662 120.109 119.600 -0.255 0.000 2.088 192 M HA -0.239 4.428 4.480 0.313 0.000 0.256 192 M C 1.731 177.956 176.300 -0.125 0.000 1.071 192 M CA 2.542 57.770 55.300 -0.121 0.000 1.097 192 M CB -0.546 32.057 32.600 0.006 0.000 1.315 192 M HN 0.486 nan 8.290 nan 0.000 0.406 193 H N -2.410 116.374 119.070 -0.477 0.000 2.491 193 H HA -0.005 4.738 4.556 0.312 0.000 0.290 193 H C 1.507 176.693 175.328 -0.236 0.000 1.050 193 H CA 1.247 56.796 56.048 -0.831 0.000 1.309 193 H CB -0.384 28.463 29.762 -1.525 0.000 1.392 193 H HN 0.368 nan 8.280 nan 0.000 0.554 194 L N 1.013 121.852 121.223 -0.640 0.000 2.127 194 L HA 0.185 4.713 4.340 0.313 0.000 0.203 194 L C 2.727 179.494 176.870 -0.171 0.000 1.080 194 L CA 1.511 56.105 54.840 -0.409 0.000 0.768 194 L CB -1.180 40.588 42.059 -0.486 0.000 0.924 194 L HN 0.529 nan 8.230 nan 0.000 0.444 195 A N -0.754 121.979 122.820 -0.145 0.000 1.908 195 A HA -0.214 4.294 4.320 0.313 0.000 0.218 195 A C 2.257 179.853 177.584 0.021 0.000 1.181 195 A CA 1.890 53.897 52.037 -0.050 0.000 0.627 195 A CB -0.808 18.173 19.000 -0.031 0.000 0.818 195 A HN 0.343 nan 8.150 nan 0.000 0.445 196 L N -0.270 121.007 121.223 0.090 0.000 2.027 196 L HA -0.001 4.527 4.340 0.313 0.000 0.206 196 L C 2.700 179.674 176.870 0.173 0.000 1.074 196 L CA 2.177 57.135 54.840 0.197 0.000 0.745 196 L CB -0.924 41.371 42.059 0.394 0.000 0.898 196 L HN 0.339 nan 8.230 nan 0.000 0.433 197 A N -0.708 122.245 122.820 0.222 0.000 1.958 197 A HA -0.300 4.207 4.320 0.313 0.000 0.221 197 A C 2.173 179.742 177.584 -0.025 0.000 1.178 197 A CA 2.251 54.332 52.037 0.073 0.000 0.642 197 A CB -0.710 18.307 19.000 0.028 0.000 0.816 197 A HN 0.655 nan 8.150 nan 0.000 0.453 198 E N -0.876 119.310 120.200 -0.025 0.000 2.072 198 E HA -0.124 4.414 4.350 0.313 0.000 0.190 198 E C 2.050 178.618 176.600 -0.053 0.000 0.982 198 E CA 0.861 57.235 56.400 -0.044 0.000 0.803 198 E CB -0.085 29.590 29.700 -0.041 0.000 0.755 198 E HN 0.483 nan 8.360 nan 0.000 0.453 199 E N 0.514 120.687 120.200 -0.045 0.000 2.153 199 E HA -0.167 4.371 4.350 0.313 0.000 0.194 199 E C 1.978 178.491 176.600 -0.145 0.000 0.988 199 E CA 0.735 57.094 56.400 -0.068 0.000 0.811 199 E CB -0.053 29.625 29.700 -0.036 0.000 0.746 199 E HN 0.226 nan 8.360 nan 0.000 0.466 200 I N 0.975 121.425 120.570 -0.199 0.000 2.493 200 I HA -0.171 4.186 4.170 0.313 0.000 0.254 200 I C 2.229 178.229 176.117 -0.194 0.000 1.160 200 I CA 0.819 61.927 61.300 -0.321 0.000 1.445 200 I CB -0.458 37.298 38.000 -0.407 0.000 1.086 200 I HN -0.035 nan 8.210 nan 0.000 0.433 201 A N 0.091 122.837 122.820 -0.123 0.000 1.940 201 A HA -0.276 4.231 4.320 0.313 0.000 0.219 201 A C 2.395 179.935 177.584 -0.074 0.000 1.176 201 A CA 1.961 53.949 52.037 -0.082 0.000 0.631 201 A CB -0.544 18.419 19.000 -0.061 0.000 0.814 201 A HN 0.412 nan 8.150 nan 0.000 0.446 202 K N -0.506 119.846 120.400 -0.080 0.000 1.965 202 K HA -0.178 4.330 4.320 0.313 0.000 0.214 202 K C 1.886 178.440 176.600 -0.076 0.000 1.046 202 K CA 1.588 57.835 56.287 -0.067 0.000 0.944 202 K CB -0.238 32.227 32.500 -0.060 0.000 0.726 202 K HN 0.341 nan 8.250 nan 0.000 0.441 203 E N 1.092 121.224 120.200 -0.113 0.000 2.077 203 E HA -0.167 4.371 4.350 0.313 0.000 0.193 203 E C 0.117 176.657 176.600 -0.100 0.000 0.989 203 E CA 0.616 56.944 56.400 -0.120 0.000 0.800 203 E CB -0.241 29.343 29.700 -0.193 0.000 0.746 203 E HN 0.327 nan 8.360 nan 0.000 0.452 204 K N 1.118 121.447 120.400 -0.118 0.000 4.856 204 K HA -0.152 4.356 4.320 0.313 0.000 0.306 204 K C -2.652 173.950 176.600 0.003 0.000 0.895 204 K CA -0.082 56.171 56.287 -0.058 0.000 0.963 204 K CB -0.419 32.068 32.500 -0.022 0.000 1.737 204 K HN -0.005 nan 8.250 nan 0.000 0.424 205 P HA 0.328 nan 4.420 nan 0.000 0.284 205 P C -0.792 176.768 177.300 0.433 0.000 1.258 205 P CA -0.569 62.691 63.100 0.266 0.000 0.824 205 P CB 0.866 32.695 31.700 0.216 0.000 1.038 206 M N 2.240 122.097 119.600 0.429 0.000 2.165 206 M HA 0.263 4.931 4.480 0.313 0.000 0.283 206 M C -0.289 175.864 176.300 -0.245 0.000 0.978 206 M CA -0.625 54.767 55.300 0.153 0.000 0.948 206 M CB 1.319 33.963 32.600 0.075 0.000 1.599 206 M HN 0.217 nan 8.290 nan 0.000 0.450 210 G N 1.751 110.607 108.800 0.093 0.000 2.699 210 G HA2 -0.491 3.656 3.960 0.313 0.000 0.351 210 G HA3 -0.491 3.656 3.960 0.313 0.000 0.351 210 G C 0.990 176.013 174.900 0.204 0.000 1.191 210 G CA 1.424 46.600 45.100 0.126 0.000 0.953 210 G HN 0.270 nan 8.290 nan 0.000 0.557 211 D N 0.134 120.613 120.400 0.132 0.000 2.104 211 D HA -0.089 4.739 4.640 0.313 0.000 0.194 211 D C 2.697 179.070 176.300 0.121 0.000 0.994 211 D CA 2.241 56.306 54.000 0.109 0.000 0.830 211 D CB -0.881 39.959 40.800 0.068 0.000 0.959 211 D HN 0.526 nan 8.370 nan 0.000 0.452 212 T N 0.387 115.018 114.554 0.127 0.000 2.652 212 T HA -0.212 4.326 4.350 0.313 0.000 0.267 212 T C 1.598 176.400 174.700 0.169 0.000 1.039 212 T CA 1.346 63.517 62.100 0.117 0.000 1.153 212 T CB -0.651 68.282 68.868 0.107 0.000 0.863 212 T HN 0.313 nan 8.240 nan 0.000 0.428 213 W N 1.768 123.088 121.300 0.033 0.000 2.332 213 W HA -0.098 4.751 4.660 0.316 0.000 0.321 213 W C 2.053 178.657 176.519 0.141 0.000 1.219 213 W CA 0.880 58.270 57.345 0.076 0.000 1.277 213 W CB -0.903 28.583 29.460 0.043 0.000 1.161 213 W HN 0.192 nan 8.180 nan 0.000 0.476 214 L N 0.788 122.051 121.223 0.068 0.000 1.990 214 L HA -0.290 4.238 4.340 0.313 0.000 0.213 214 L C 2.562 179.416 176.870 -0.028 0.000 1.072 214 L CA 2.180 56.968 54.840 -0.087 0.000 0.755 214 L CB -0.682 41.388 42.059 0.019 0.000 0.889 214 L HN -0.013 nan 8.230 nan 0.000 0.432 215 E N -0.224 119.976 120.200 0.001 0.000 2.150 215 E HA -0.238 4.300 4.350 0.313 0.000 0.193 215 E C 2.098 178.660 176.600 -0.064 0.000 0.985 215 E CA 0.865 57.256 56.400 -0.015 0.000 0.814 215 E CB -0.060 29.637 29.700 -0.006 0.000 0.752 215 E HN 0.315 nan 8.360 nan 0.000 0.466 216 K N 0.004 120.349 120.400 -0.091 0.000 2.032 216 K HA -0.155 4.353 4.320 0.313 0.000 0.209 216 K C 1.736 178.166 176.600 -0.284 0.000 1.048 216 K CA 1.215 57.401 56.287 -0.167 0.000 0.927 216 K CB -0.485 31.918 32.500 -0.161 0.000 0.712 216 K HN 0.146 nan 8.250 nan 0.000 0.441 217 W N 1.138 122.145 121.300 -0.489 0.000 2.425 217 W HA -0.051 4.796 4.660 0.312 0.000 0.277 217 W C 1.801 178.050 176.519 -0.450 0.000 1.231 217 W CA 0.925 57.887 57.345 -0.639 0.000 1.248 217 W CB 0.148 28.772 29.460 -1.394 0.000 1.117 217 W HN 0.022 nan 8.180 nan 0.000 0.568 218 K N 0.203 120.552 120.400 -0.085 0.000 2.103 218 K HA -0.143 4.365 4.320 0.313 0.000 0.204 218 K C 1.904 178.514 176.600 0.017 0.000 1.052 218 K CA 1.038 57.332 56.287 0.010 0.000 0.945 218 K CB -0.325 32.201 32.500 0.043 0.000 0.722 218 K HN 0.120 nan 8.250 nan 0.000 0.443 219 K N 1.081 121.462 120.400 -0.030 0.000 2.057 219 K HA -0.098 4.410 4.320 0.313 0.000 0.206 219 K C 2.154 178.777 176.600 0.038 0.000 1.050 219 K CA 1.087 57.373 56.287 -0.002 0.000 0.935 219 K CB -0.049 32.420 32.500 -0.051 0.000 0.715 219 K HN 0.075 nan 8.250 nan 0.000 0.439 220 A N 1.593 124.374 122.820 -0.066 0.000 1.865 220 A HA -0.167 4.341 4.320 0.313 0.000 0.217 220 A C 2.141 179.758 177.584 0.056 0.000 1.191 220 A CA 1.453 53.443 52.037 -0.080 0.000 0.623 220 A CB -0.787 18.029 19.000 -0.306 0.000 0.826 220 A HN 0.312 nan 8.150 nan 0.000 0.444 221 L N -2.146 119.135 121.223 0.096 0.000 2.013 221 L HA -0.221 4.307 4.340 0.313 0.000 0.212 221 L C 2.512 179.463 176.870 0.136 0.000 1.073 221 L CA 1.948 56.888 54.840 0.167 0.000 0.753 221 L CB -0.618 41.516 42.059 0.126 0.000 0.890 221 L HN 0.511 nan 8.230 nan 0.000 0.432 222 F N 1.220 121.145 119.950 -0.041 0.000 2.069 222 F HA -0.267 4.448 4.527 0.312 0.000 0.298 222 F C 2.478 178.308 175.800 0.050 0.000 1.113 222 F CA 1.850 59.813 58.000 -0.061 0.000 1.214 222 F CB -0.311 38.654 39.000 -0.058 0.000 0.978 222 F HN 0.108 nan 8.300 nan 0.000 0.474 223 N N 0.231 119.037 118.700 0.177 0.000 2.120 223 N HA -0.167 4.761 4.740 0.313 0.000 0.188 223 N C 2.045 177.596 175.510 0.068 0.000 1.024 223 N CA 1.562 54.667 53.050 0.093 0.000 0.852 223 N CB -0.830 37.723 38.487 0.109 0.000 1.003 223 N HN 0.250 nan 8.380 nan 0.000 0.424 224 S N 0.711 116.491 115.700 0.132 0.000 2.381 224 S HA -0.151 4.506 4.470 0.313 0.000 0.230 224 S C 1.744 176.455 174.600 0.185 0.000 1.052 224 S CA 1.093 59.394 58.200 0.169 0.000 1.068 224 S CB -0.422 62.941 63.200 0.272 0.000 0.918 224 S HN 0.251 nan 8.310 nan 0.000 0.448 225 F N 0.797 120.709 119.950 -0.063 0.000 2.146 225 F HA 0.045 4.756 4.527 0.307 0.000 0.298 225 F C 1.934 177.657 175.800 -0.128 0.000 1.096 225 F CA 0.389 58.339 58.000 -0.084 0.000 1.275 225 F CB -0.729 38.186 39.000 -0.141 0.000 1.008 225 F HN 0.108 nan 8.300 nan 0.000 0.480 226 L N -0.358 120.861 121.223 -0.007 0.000 2.056 226 L HA -0.160 4.368 4.340 0.313 0.000 0.207 226 L C 2.508 179.365 176.870 -0.023 0.000 1.078 226 L CA 1.495 56.294 54.840 -0.068 0.000 0.749 226 L CB -0.904 41.081 42.059 -0.123 0.000 0.901 226 L HN -0.043 nan 8.230 nan 0.000 0.433 227 R N -0.729 119.770 120.500 -0.003 0.000 2.083 227 R HA -0.157 4.371 4.340 0.313 0.000 0.237 227 R C 2.170 178.467 176.300 -0.005 0.000 1.137 227 R CA 1.713 57.813 56.100 0.000 0.000 0.951 227 R CB -0.520 29.787 30.300 0.011 0.000 0.851 227 R HN 0.173 nan 8.270 nan 0.000 0.434 228 V N 0.817 120.724 119.914 -0.010 0.000 2.427 228 V HA -0.215 4.093 4.120 0.313 0.000 0.248 228 V C 1.835 177.904 176.094 -0.042 0.000 1.051 228 V CA 2.176 64.470 62.300 -0.011 0.000 1.048 228 V CB -0.610 31.179 31.823 -0.057 0.000 0.666 228 V HN 0.467 nan 8.190 nan 0.000 0.456 229 D N -0.180 120.188 120.400 -0.053 0.000 2.149 229 D HA -0.158 4.670 4.640 0.313 0.000 0.198 229 D C 2.275 178.538 176.300 -0.062 0.000 0.990 229 D CA 1.662 55.627 54.000 -0.058 0.000 0.839 229 D CB -0.005 40.773 40.800 -0.037 0.000 0.948 229 D HN 0.369 nan 8.370 nan 0.000 0.460 230 S N -0.396 115.276 115.700 -0.047 0.000 2.387 230 S HA -0.098 4.560 4.470 0.313 0.000 0.226 230 S C 1.718 176.276 174.600 -0.069 0.000 1.026 230 S CA 0.696 58.868 58.200 -0.047 0.000 0.972 230 S CB -0.223 62.961 63.200 -0.028 0.000 0.814 230 S HN 0.364 nan 8.310 nan 0.000 0.477 231 E N 0.839 120.999 120.200 -0.067 0.000 2.085 231 E HA -0.136 4.402 4.350 0.313 0.000 0.194 231 E C 1.794 178.236 176.600 -0.263 0.000 0.994 231 E CA 0.986 57.325 56.400 -0.101 0.000 0.801 231 E CB -0.159 29.555 29.700 0.025 0.000 0.743 231 E HN 0.359 nan 8.360 nan 0.000 0.453 232 I N 1.050 121.448 120.570 -0.287 0.000 2.394 232 I HA -0.208 4.150 4.170 0.313 0.000 0.251 232 I C 2.349 178.328 176.117 -0.230 0.000 1.136 232 I CA 1.234 62.317 61.300 -0.362 0.000 1.425 232 I CB -0.811 37.039 38.000 -0.250 0.000 1.079 232 I HN 0.171 nan 8.210 nan 0.000 0.425 233 E N 1.046 121.159 120.200 -0.146 0.000 2.204 233 E HA -0.191 4.347 4.350 0.313 0.000 0.195 233 E C 1.952 178.496 176.600 -0.092 0.000 0.990 233 E CA 1.528 57.872 56.400 -0.093 0.000 0.821 233 E CB 0.188 29.852 29.700 -0.061 0.000 0.750 233 E HN 0.512 nan 8.360 nan 0.000 0.477 234 S N -1.585 114.048 115.700 -0.113 0.000 2.540 234 S HA 0.062 4.720 4.470 0.313 0.000 0.218 234 S C 1.455 175.986 174.600 -0.115 0.000 0.977 234 S CA 0.180 58.323 58.200 -0.094 0.000 0.918 234 S CB 0.919 64.076 63.200 -0.072 0.000 0.806 234 S HN 0.133 nan 8.310 nan 0.000 0.496 235 V N 0.005 119.810 119.914 -0.181 0.000 3.048 235 V HA 0.548 4.855 4.120 0.313 0.000 0.241 235 V C 1.117 177.122 176.094 -0.149 0.000 1.129 235 V CA 0.408 62.597 62.300 -0.184 0.000 1.128 235 V CB -0.721 30.901 31.823 -0.335 0.000 0.849 235 V HN 0.606 nan 8.190 nan 0.000 0.475 236 A N 0.606 123.329 122.820 -0.161 0.000 2.340 236 A HA 0.833 5.341 4.320 0.313 0.000 0.331 236 A C -2.771 174.761 177.584 -0.086 0.000 1.140 236 A CA -1.741 50.224 52.037 -0.120 0.000 0.801 236 A CB 0.552 19.466 19.000 -0.143 0.000 1.234 236 A HN 0.217 nan 8.150 nan 0.000 0.469 237 P HA 0.042 nan 4.420 nan 0.000 0.268 237 P C 0.649 177.911 177.300 -0.064 0.000 1.208 237 P CA 0.076 63.136 63.100 -0.068 0.000 0.777 237 P CB 0.476 32.134 31.700 -0.070 0.000 0.875 238 E N 0.133 120.294 120.200 -0.064 0.000 2.204 238 E HA -0.154 4.384 4.350 0.313 0.000 0.194 238 E C 0.739 177.316 176.600 -0.039 0.000 0.989 238 E CA 1.441 57.829 56.400 -0.020 0.000 0.824 238 E CB -0.815 28.884 29.700 -0.001 0.000 0.756 238 E HN 0.500 nan 8.360 nan 0.000 0.477 239 T N -0.868 113.559 114.554 -0.212 0.000 3.219 239 T HA 0.247 4.784 4.350 0.313 0.000 0.249 239 T C 0.369 175.058 174.700 -0.019 0.000 1.099 239 T CA -0.417 61.499 62.100 -0.307 0.000 0.988 239 T CB 0.071 68.675 68.868 -0.440 0.000 0.999 239 T HN -0.044 nan 8.240 nan 0.000 0.550 240 V N 0.965 120.875 119.914 -0.006 0.000 2.483 240 V HA 0.833 5.141 4.120 0.313 0.000 0.295 240 V C 0.703 176.744 176.094 -0.089 0.000 1.035 240 V CA -0.424 61.852 62.300 -0.041 0.000 0.896 240 V CB 1.300 33.083 31.823 -0.067 0.000 0.986 240 V HN 0.629 nan 8.190 nan 0.000 0.447 241 G N 2.114 110.712 108.800 -0.336 0.000 2.788 241 G HA2 0.743 4.891 3.960 0.313 0.000 0.293 241 G HA3 0.743 4.891 3.960 0.313 0.000 0.293 241 G C -1.195 173.321 174.900 -0.640 0.000 1.392 241 G CA -0.361 44.466 45.100 -0.455 0.000 0.810 241 G HN 0.876 nan 8.290 nan 0.000 0.508 242 S N -1.273 114.269 115.700 -0.265 0.000 2.556 242 S HA 0.610 5.268 4.470 0.313 0.000 0.280 242 S C -0.146 174.547 174.600 0.154 0.000 1.141 242 S CA 0.202 58.370 58.200 -0.052 0.000 0.883 242 S CB 1.080 64.266 63.200 -0.024 0.000 1.103 242 S HN 1.605 nan 8.310 nan 0.000 0.453 243 T N 0.860 115.551 114.554 0.228 0.000 2.828 243 T HA 0.697 5.235 4.350 0.313 0.000 0.290 243 T C 0.078 174.928 174.700 0.249 0.000 1.019 243 T CA -0.361 61.884 62.100 0.241 0.000 1.031 243 T CB 1.308 70.315 68.868 0.232 0.000 1.001 243 T HN 0.951 nan 8.240 nan 0.000 0.531 244 S N 0.530 116.394 115.700 0.273 0.000 2.614 244 S HA 0.527 5.185 4.470 0.313 0.000 0.275 244 S C -1.501 173.302 174.600 0.338 0.000 1.161 244 S CA -0.768 57.611 58.200 0.299 0.000 0.969 244 S CB 1.389 64.683 63.200 0.156 0.000 1.059 244 S HN 1.023 nan 8.310 nan 0.000 0.482 245 V N 6.159 126.175 119.914 0.171 0.000 2.483 245 V HA 0.796 5.104 4.120 0.313 0.000 0.297 245 V C -1.191 174.937 176.094 0.056 0.000 1.027 245 V CA -0.236 62.163 62.300 0.164 0.000 0.855 245 V CB 1.567 33.448 31.823 0.097 0.000 0.995 245 V HN 0.804 nan 8.190 nan 0.000 0.424 246 V N 6.115 126.106 119.914 0.129 0.000 2.656 246 V HA 0.893 5.201 4.120 0.313 0.000 0.307 246 V C 0.146 176.194 176.094 -0.078 0.000 1.051 246 V CA -0.170 62.093 62.300 -0.063 0.000 0.893 246 V CB 1.865 33.705 31.823 0.028 0.000 0.999 246 V HN 1.087 nan 8.190 nan 0.000 0.426 247 A N 4.248 126.969 122.820 -0.166 0.000 2.343 247 A HA 0.858 5.366 4.320 0.313 0.000 0.316 247 A C -1.043 176.507 177.584 -0.058 0.000 1.104 247 A CA -0.537 51.481 52.037 -0.032 0.000 0.768 247 A CB 1.679 20.691 19.000 0.020 0.000 1.213 247 A HN 0.657 nan 8.150 nan 0.000 0.456 248 V N 3.441 123.392 119.914 0.061 0.000 2.357 248 V HA 0.347 4.655 4.120 0.313 0.000 0.284 248 V C -0.374 175.840 176.094 0.199 0.000 1.018 248 V CA -0.461 61.887 62.300 0.080 0.000 0.841 248 V CB 1.444 33.329 31.823 0.104 0.000 0.991 248 V HN 0.637 nan 8.190 nan 0.000 0.437 249 V N 6.350 126.354 119.914 0.150 0.000 2.350 249 V HA 0.487 4.795 4.120 0.313 0.000 0.276 249 V C -0.306 175.765 176.094 -0.038 0.000 1.028 249 V CA -0.268 62.127 62.300 0.159 0.000 0.860 249 V CB 1.052 33.031 31.823 0.260 0.000 0.990 249 V HN 0.621 nan 8.190 nan 0.000 0.453 250 F N 5.786 125.794 119.950 0.096 0.000 2.518 250 F HA 0.483 5.198 4.527 0.312 0.000 0.338 250 F C -1.265 174.578 175.800 0.072 0.000 1.065 250 F CA -1.816 56.236 58.000 0.086 0.000 1.012 250 F CB 1.579 40.727 39.000 0.247 0.000 1.297 250 F HN 0.319 nan 8.300 nan 0.000 0.489 251 P HA -0.125 nan 4.420 nan 0.000 0.216 251 P C 1.325 178.697 177.300 0.121 0.000 1.153 251 P CA 1.932 65.123 63.100 0.151 0.000 0.844 251 P CB 0.042 31.813 31.700 0.118 0.000 0.787 252 S N -2.631 113.162 115.700 0.156 0.000 2.425 252 S HA -0.011 4.647 4.470 0.313 0.000 0.225 252 S C 0.835 175.382 174.600 -0.088 0.000 1.024 252 S CA 0.521 58.739 58.200 0.031 0.000 0.951 252 S CB -0.696 62.546 63.200 0.069 0.000 0.796 252 S HN 0.136 nan 8.310 nan 0.000 0.498 253 H N -0.630 118.509 119.070 0.115 0.000 2.928 253 H HA 0.574 5.318 4.556 0.313 0.000 0.371 253 H C -1.276 174.021 175.328 -0.052 0.000 1.186 253 H CA -0.852 55.166 56.048 -0.050 0.000 1.134 253 H CB 1.829 31.462 29.762 -0.216 0.000 1.824 253 H HN 0.156 nan 8.280 nan 0.000 0.554 254 I N 2.158 122.683 120.570 -0.076 0.000 2.465 254 I HA 0.233 4.591 4.170 0.313 0.000 0.291 254 I C -0.962 175.021 176.117 -0.223 0.000 1.014 254 I CA -0.525 60.749 61.300 -0.044 0.000 1.093 254 I CB 1.381 39.372 38.000 -0.016 0.000 1.267 254 I HN 0.236 nan 8.210 nan 0.000 0.431 255 F N 5.090 125.070 119.950 0.050 0.000 2.469 255 F HA 0.610 5.324 4.527 0.312 0.000 0.332 255 F C -0.138 175.667 175.800 0.009 0.000 1.103 255 F CA -0.866 57.142 58.000 0.014 0.000 0.979 255 F CB 1.964 40.964 39.000 0.000 0.000 1.137 255 F HN -0.036 nan 8.300 nan 0.000 0.463 256 V N 2.596 122.623 119.914 0.187 0.000 2.577 256 V HA 0.777 5.085 4.120 0.313 0.000 0.303 256 V C -0.606 175.530 176.094 0.071 0.000 1.042 256 V CA -0.848 61.510 62.300 0.098 0.000 0.872 256 V CB 1.626 33.474 31.823 0.042 0.000 0.998 256 V HN 0.892 nan 8.190 nan 0.000 0.423 257 A N 4.419 127.262 122.820 0.039 0.000 2.330 257 A HA 0.816 5.324 4.320 0.313 0.000 0.327 257 A C -0.482 177.090 177.584 -0.021 0.000 1.155 257 A CA -0.612 51.362 52.037 -0.106 0.000 0.803 257 A CB 1.032 19.801 19.000 -0.385 0.000 1.208 257 A HN 0.768 nan 8.150 nan 0.000 0.477 258 N N 0.798 119.482 118.700 -0.027 0.000 2.260 258 N HA 0.451 5.379 4.740 0.313 0.000 0.293 258 N C -2.000 173.683 175.510 0.288 0.000 1.058 258 N CA -0.214 52.937 53.050 0.168 0.000 0.824 258 N CB 2.083 40.640 38.487 0.117 0.000 1.551 258 N HN 0.699 nan 8.380 nan 0.000 0.475 259 C N 3.557 123.117 119.300 0.433 0.000 2.660 259 C HA 0.834 5.481 4.460 0.313 0.000 0.336 259 C C 0.387 175.602 174.990 0.376 0.000 1.058 259 C CA 0.853 60.109 59.018 0.396 0.000 1.368 259 C CB -0.828 27.199 27.740 0.479 0.000 1.884 259 C HN 1.037 nan 8.230 nan 0.000 0.454 260 G N 5.491 114.577 108.800 0.477 0.000 2.318 260 G HA2 0.045 4.193 3.960 0.313 0.000 0.367 260 G HA3 0.045 4.193 3.960 0.313 0.000 0.367 260 G C -0.430 174.609 174.900 0.231 0.000 1.260 260 G CA 0.258 45.543 45.100 0.309 0.000 1.055 260 G HN 0.800 nan 8.290 nan 0.000 0.484 261 D N -0.086 120.416 120.400 0.170 0.000 2.358 261 D HA 0.448 5.276 4.640 0.313 0.000 0.224 261 D C 1.030 177.419 176.300 0.148 0.000 1.123 261 D CA 0.435 54.506 54.000 0.118 0.000 0.833 261 D CB 0.541 41.408 40.800 0.111 0.000 0.946 261 D HN 0.425 nan 8.370 nan 0.000 0.505 262 S N 0.177 115.979 115.700 0.170 0.000 2.645 262 S HA 0.494 5.152 4.470 0.313 0.000 0.266 262 S C -0.024 174.649 174.600 0.122 0.000 1.258 262 S CA -0.763 57.565 58.200 0.213 0.000 0.990 262 S CB 1.410 64.722 63.200 0.187 0.000 0.967 262 S HN 0.258 nan 8.310 nan 0.000 0.556 263 R N -0.023 120.581 120.500 0.173 0.000 2.626 263 R HA 0.592 5.120 4.340 0.313 0.000 0.274 263 R C -1.810 174.524 176.300 0.057 0.000 1.031 263 R CA -0.553 55.501 56.100 -0.077 0.000 0.898 263 R CB 1.422 31.305 30.300 -0.696 0.000 1.222 263 R HN 0.689 nan 8.270 nan 0.000 0.455 264 A N 3.323 126.120 122.820 -0.039 0.000 2.288 264 A HA 0.615 5.123 4.320 0.313 0.000 0.320 264 A C -1.008 176.536 177.584 -0.067 0.000 1.217 264 A CA -0.533 51.507 52.037 0.006 0.000 0.840 264 A CB 1.414 20.414 19.000 0.000 0.000 1.179 264 A HN 0.351 nan 8.150 nan 0.000 0.504 265 V N 3.493 123.405 119.914 -0.002 0.000 2.487 265 V HA 0.389 4.697 4.120 0.313 0.000 0.298 265 V C -0.574 175.521 176.094 0.002 0.000 1.028 265 V CA -0.555 61.723 62.300 -0.037 0.000 0.860 265 V CB 1.448 33.256 31.823 -0.024 0.000 0.991 265 V HN 0.850 nan 8.190 nan 0.000 0.427 266 L N 5.174 126.383 121.223 -0.024 0.000 2.276 266 L HA 0.542 5.070 4.340 0.313 0.000 0.286 266 L C -0.093 176.770 176.870 -0.011 0.000 1.061 266 L CA 0.200 55.028 54.840 -0.020 0.000 0.807 266 L CB 1.013 43.053 42.059 -0.032 0.000 1.177 266 L HN 0.843 nan 8.230 nan 0.000 0.429 267 C N 6.174 125.471 119.300 -0.005 0.000 2.227 267 C HA 0.488 5.136 4.460 0.313 0.000 0.333 267 C C 0.652 175.635 174.990 -0.012 0.000 1.145 267 C CA -0.667 58.350 59.018 -0.001 0.000 1.643 267 C CB -1.016 26.728 27.740 0.007 0.000 2.185 267 C HN 0.910 nan 8.230 nan 0.000 0.497 268 R N 3.837 124.329 120.500 -0.014 0.000 2.937 268 R HA 0.438 4.966 4.340 0.313 0.000 0.264 268 R C 0.821 177.112 176.300 -0.014 0.000 1.334 268 R CA 0.650 56.739 56.100 -0.018 0.000 1.516 268 R CB -0.303 29.983 30.300 -0.023 0.000 1.187 268 R HN 1.074 nan 8.270 nan 0.000 0.609 269 G N 3.580 112.372 108.800 -0.013 0.000 2.274 269 G HA2 -0.332 3.816 3.960 0.313 0.000 0.251 269 G HA3 -0.332 3.816 3.960 0.313 0.000 0.251 269 G C -0.231 174.665 174.900 -0.006 0.000 0.836 269 G CA 0.723 45.816 45.100 -0.011 0.000 1.246 269 G HN 0.795 nan 8.290 nan 0.000 0.355 270 K N -1.044 119.355 120.400 -0.002 0.000 3.148 270 K HA -0.183 4.325 4.320 0.313 0.000 0.267 270 K C 0.206 176.807 176.600 0.001 0.000 0.996 270 K CA 1.395 57.683 56.287 0.003 0.000 0.737 270 K CB -1.607 30.895 32.500 0.003 0.000 1.308 270 K HN 0.923 nan 8.250 nan 0.000 0.470 271 T N -0.278 114.276 114.554 -0.000 0.000 3.483 271 T HA 0.443 4.981 4.350 0.313 0.000 0.329 271 T C -0.731 173.966 174.700 -0.004 0.000 1.014 271 T CA -0.343 61.755 62.100 -0.004 0.000 1.056 271 T CB 1.523 70.385 68.868 -0.010 0.000 1.090 271 T HN 0.295 nan 8.240 nan 0.000 0.460 272 A N 3.546 126.365 122.820 -0.001 0.000 2.396 272 A HA 0.680 5.188 4.320 0.313 0.000 0.279 272 A C -0.096 177.472 177.584 -0.027 0.000 1.165 272 A CA -0.298 51.737 52.037 -0.004 0.000 0.824 272 A CB -0.042 18.962 19.000 0.006 0.000 1.100 272 A HN 0.870 nan 8.150 nan 0.000 0.516 273 L N 5.888 127.090 121.223 -0.035 0.000 2.324 273 L HA 0.380 4.908 4.340 0.313 0.000 0.274 273 L C -2.432 174.396 176.870 -0.070 0.000 1.012 273 L CA -2.303 52.508 54.840 -0.048 0.000 0.859 273 L CB 2.127 44.162 42.059 -0.040 0.000 1.224 273 L HN 0.407 nan 8.230 nan 0.000 0.429 274 P HA 0.069 nan 4.420 nan 0.000 0.267 274 P C 0.219 177.456 177.300 -0.105 0.000 1.205 274 P CA 0.136 63.154 63.100 -0.137 0.000 0.765 274 P CB 0.728 32.330 31.700 -0.162 0.000 0.828 275 L N 1.440 122.602 121.223 -0.102 0.000 2.693 275 L HA 0.192 4.720 4.340 0.313 0.000 0.235 275 L C 0.606 177.434 176.870 -0.071 0.000 1.127 275 L CA 0.232 55.030 54.840 -0.070 0.000 0.914 275 L CB 0.024 42.054 42.059 -0.048 0.000 1.193 275 L HN 0.440 nan 8.230 nan 0.000 0.502 276 S N -1.332 114.302 115.700 -0.110 0.000 2.570 276 S HA 0.705 5.363 4.470 0.313 0.000 0.270 276 S C -0.923 173.570 174.600 -0.178 0.000 1.149 276 S CA -0.731 57.397 58.200 -0.119 0.000 0.837 276 S CB 2.575 65.719 63.200 -0.094 0.000 1.124 276 S HN -0.208 nan 8.310 nan 0.000 0.465 277 V N 1.534 121.320 119.914 -0.214 0.000 2.656 277 V HA 0.443 4.751 4.120 0.313 0.000 0.307 277 V C -1.010 174.880 176.094 -0.339 0.000 1.051 277 V CA -0.787 61.371 62.300 -0.238 0.000 0.893 277 V CB 1.836 33.549 31.823 -0.184 0.000 0.999 277 V HN 0.972 nan 8.190 nan 0.000 0.426 278 D N 1.886 122.133 120.400 -0.255 0.000 2.450 278 D HA 0.113 4.941 4.640 0.313 0.000 0.247 278 D C 0.275 176.443 176.300 -0.219 0.000 1.162 278 D CA 0.399 54.276 54.000 -0.204 0.000 0.879 278 D CB 0.191 40.931 40.800 -0.100 0.000 1.163 278 D HN 0.580 nan 8.370 nan 0.000 0.472 279 H N 2.772 121.850 119.070 0.014 0.000 3.460 279 H HA 0.066 4.813 4.556 0.319 0.000 0.238 279 H C 0.195 175.532 175.328 0.015 0.000 1.752 279 H CA -0.164 55.895 56.048 0.018 0.000 1.503 279 H CB 0.093 29.876 29.762 0.035 0.000 1.830 279 H HN -0.124 nan 8.280 nan 0.000 0.614 280 K N 2.210 122.654 120.400 0.074 0.000 2.144 280 K HA 0.104 4.612 4.320 0.313 0.000 0.270 280 K C -1.811 174.815 176.600 0.043 0.000 1.005 280 K CA -2.193 54.124 56.287 0.051 0.000 0.932 280 K CB 1.256 33.771 32.500 0.025 0.000 1.021 280 K HN 0.211 nan 8.250 nan 0.000 0.462 281 P HA -0.084 nan 4.420 nan 0.000 0.226 281 P C 0.382 177.683 177.300 0.002 0.000 1.153 281 P CA 0.882 63.985 63.100 0.005 0.000 0.777 281 P CB 0.348 32.039 31.700 -0.014 0.000 0.794 282 D N -0.361 120.044 120.400 0.009 0.000 2.149 282 D HA -0.118 4.710 4.640 0.313 0.000 0.198 282 D C 0.904 177.206 176.300 0.003 0.000 0.990 282 D CA 0.827 54.831 54.000 0.006 0.000 0.839 282 D CB -0.280 40.525 40.800 0.008 0.000 0.948 282 D HN 0.182 nan 8.370 nan 0.000 0.460 283 R N 1.274 121.778 120.500 0.007 0.000 2.504 283 R HA -0.086 4.442 4.340 0.313 0.000 0.291 283 R C 1.216 177.519 176.300 0.005 0.000 0.974 283 R CA 0.043 56.146 56.100 0.005 0.000 1.077 283 R CB 0.546 30.854 30.300 0.014 0.000 0.926 283 R HN -0.018 nan 8.270 nan 0.000 0.407 284 E N 2.183 122.384 120.200 0.001 0.000 2.077 284 E HA -0.228 4.309 4.350 0.313 0.000 0.193 284 E C 1.320 177.921 176.600 0.001 0.000 0.989 284 E CA 2.036 58.435 56.400 -0.001 0.000 0.800 284 E CB 0.082 29.780 29.700 -0.003 0.000 0.746 284 E HN 0.700 nan 8.360 nan 0.000 0.452 285 D N 0.008 120.412 120.400 0.007 0.000 2.117 285 D HA -0.201 4.627 4.640 0.313 0.000 0.197 285 D C 1.389 177.698 176.300 0.015 0.000 0.987 285 D CA 0.983 54.990 54.000 0.012 0.000 0.829 285 D CB -0.226 40.585 40.800 0.018 0.000 0.961 285 D HN 0.139 nan 8.370 nan 0.000 0.460 286 E N 1.099 121.314 120.200 0.025 0.000 2.072 286 E HA -0.050 4.488 4.350 0.313 0.000 0.191 286 E C 2.319 178.915 176.600 -0.006 0.000 0.985 286 E CA 1.085 57.499 56.400 0.023 0.000 0.801 286 E CB -0.490 29.241 29.700 0.052 0.000 0.750 286 E HN 0.445 nan 8.360 nan 0.000 0.452 287 A N 1.762 124.576 122.820 -0.010 0.000 1.892 287 A HA -0.184 4.324 4.320 0.313 0.000 0.218 287 A C 2.453 180.018 177.584 -0.031 0.000 1.188 287 A CA 2.483 54.504 52.037 -0.027 0.000 0.631 287 A CB -0.737 18.251 19.000 -0.020 0.000 0.822 287 A HN 0.281 nan 8.150 nan 0.000 0.447 288 A N -0.481 122.328 122.820 -0.018 0.000 1.877 288 A HA -0.188 4.320 4.320 0.313 0.000 0.216 288 A C 2.278 179.851 177.584 -0.018 0.000 1.186 288 A CA 1.863 53.890 52.037 -0.017 0.000 0.620 288 A CB -0.569 18.426 19.000 -0.009 0.000 0.822 288 A HN 0.576 nan 8.150 nan 0.000 0.443 289 R N -0.200 120.292 120.500 -0.014 0.000 2.091 289 R HA -0.134 4.394 4.340 0.313 0.000 0.238 289 R C 1.982 178.266 176.300 -0.028 0.000 1.136 289 R CA 1.892 57.983 56.100 -0.014 0.000 0.959 289 R CB -0.450 29.847 30.300 -0.005 0.000 0.856 289 R HN 0.564 nan 8.270 nan 0.000 0.437 290 I N 1.029 121.571 120.570 -0.045 0.000 2.127 290 I HA -0.282 4.076 4.170 0.313 0.000 0.241 290 I C 2.356 178.423 176.117 -0.084 0.000 1.075 290 I CA 1.354 62.606 61.300 -0.079 0.000 1.334 290 I CB -0.384 37.545 38.000 -0.118 0.000 1.040 290 I HN 0.266 nan 8.210 nan 0.000 0.405 291 E N 1.027 121.184 120.200 -0.071 0.000 2.038 291 E HA -0.254 4.284 4.350 0.313 0.000 0.195 291 E C 2.341 178.923 176.600 -0.031 0.000 1.000 291 E CA 1.579 57.946 56.400 -0.055 0.000 0.803 291 E CB -0.441 29.235 29.700 -0.040 0.000 0.750 291 E HN 0.519 nan 8.360 nan 0.000 0.448 292 A N 1.739 124.546 122.820 -0.023 0.000 1.903 292 A HA -0.203 4.305 4.320 0.313 0.000 0.219 292 A C 2.431 180.012 177.584 -0.006 0.000 1.191 292 A CA 2.544 54.575 52.037 -0.011 0.000 0.638 292 A CB -0.719 18.277 19.000 -0.008 0.000 0.823 292 A HN 0.295 nan 8.150 nan 0.000 0.451 293 A N -2.409 120.405 122.820 -0.011 0.000 2.121 293 A HA 0.340 4.848 4.320 0.313 0.000 0.218 293 A C 1.966 179.558 177.584 0.013 0.000 1.154 293 A CA 1.618 53.655 52.037 -0.000 0.000 0.679 293 A CB -0.806 18.191 19.000 -0.006 0.000 0.795 293 A HN 2.028 nan 8.150 nan 0.000 0.458 294 G N -3.068 105.735 108.800 0.005 0.000 2.192 294 G HA2 0.071 4.218 3.960 0.313 0.000 0.193 294 G HA3 0.071 4.218 3.960 0.313 0.000 0.193 294 G C 0.630 175.562 174.900 0.053 0.000 0.999 294 G CA 0.154 45.274 45.100 0.034 0.000 0.659 294 G HN 1.297 nan 8.290 nan 0.000 0.503 295 G N -0.539 108.230 108.800 -0.052 0.000 2.568 295 G HA2 0.688 4.835 3.960 0.313 0.000 0.293 295 G HA3 0.688 4.835 3.960 0.313 0.000 0.293 295 G C -0.393 174.264 174.900 -0.405 0.000 1.347 295 G CA -0.584 44.334 45.100 -0.302 0.000 1.039 295 G HN 0.367 nan 8.290 nan 0.000 0.523 296 K N -0.954 118.975 120.400 -0.784 0.000 2.469 296 K HA 0.520 5.027 4.320 0.313 0.000 0.254 296 K C -1.497 174.848 176.600 -0.424 0.000 0.939 296 K CA -0.742 55.291 56.287 -0.424 0.000 0.812 296 K CB 2.938 35.310 32.500 -0.212 0.000 1.301 296 K HN 0.214 nan 8.250 nan 0.000 0.433 297 V N 3.780 123.568 119.914 -0.211 0.000 2.427 297 V HA 0.483 4.791 4.120 0.313 0.000 0.286 297 V C -0.275 175.793 176.094 -0.043 0.000 1.034 297 V CA -0.634 61.589 62.300 -0.129 0.000 0.893 297 V CB 1.005 32.778 31.823 -0.084 0.000 0.982 297 V HN 0.587 nan 8.190 nan 0.000 0.452 298 I N 3.537 124.112 120.570 0.008 0.000 2.533 298 I HA 0.362 4.719 4.170 0.313 0.000 0.290 298 I C -0.489 175.723 176.117 0.158 0.000 1.056 298 I CA -0.877 60.483 61.300 0.099 0.000 1.057 298 I CB 2.195 40.276 38.000 0.135 0.000 1.240 298 I HN 0.462 nan 8.210 nan 0.000 0.423 299 Q N 5.829 125.722 119.800 0.155 0.000 2.325 299 Q HA 0.091 4.619 4.340 0.313 0.000 0.256 299 Q C -1.369 174.758 176.000 0.211 0.000 1.142 299 Q CA 0.516 56.401 55.803 0.136 0.000 0.902 299 Q CB 0.453 29.231 28.738 0.066 0.000 1.350 299 Q HN 0.593 nan 8.270 nan 0.000 0.449 300 W N 6.571 127.880 121.300 0.015 0.000 1.982 300 W HA 0.230 5.088 4.660 0.330 0.000 0.299 300 W C -0.686 175.846 176.519 0.021 0.000 1.011 300 W CA -0.479 56.879 57.345 0.021 0.000 1.324 300 W CB 0.386 29.864 29.460 0.030 0.000 1.372 300 W HN 0.733 nan 8.180 nan 0.000 0.323 301 N N 2.600 121.316 118.700 0.027 0.000 2.771 301 N HA -0.156 4.772 4.740 0.313 0.000 0.249 301 N C -0.045 175.514 175.510 0.082 0.000 1.069 301 N CA 2.335 55.414 53.050 0.049 0.000 0.688 301 N CB -1.004 37.542 38.487 0.099 0.000 0.928 301 N HN 0.859 nan 8.380 nan 0.000 0.551 302 G N -1.227 107.612 108.800 0.065 0.000 2.662 302 G HA2 0.321 4.469 3.960 0.313 0.000 0.686 302 G HA3 0.321 4.469 3.960 0.313 0.000 0.686 302 G C -0.208 174.742 174.900 0.082 0.000 1.271 302 G CA 0.105 45.243 45.100 0.064 0.000 0.816 302 G HN 1.091 nan 8.290 nan 0.000 0.608 303 A N 1.073 123.928 122.820 0.059 0.000 2.454 303 A HA 0.723 5.231 4.320 0.313 0.000 0.260 303 A C 0.859 178.473 177.584 0.050 0.000 1.106 303 A CA 0.634 52.703 52.037 0.053 0.000 0.780 303 A CB 0.215 19.233 19.000 0.030 0.000 1.044 303 A HN 0.869 nan 8.150 nan 0.000 0.498 304 R N 1.484 122.016 120.500 0.054 0.000 2.725 304 R HA 0.477 5.005 4.340 0.313 0.000 0.277 304 R C -1.301 174.989 176.300 -0.018 0.000 0.987 304 R CA -0.944 55.176 56.100 0.033 0.000 0.901 304 R CB 2.189 32.534 30.300 0.074 0.000 1.207 304 R HN 0.473 nan 8.270 nan 0.000 0.463 305 V N 3.942 123.825 119.914 -0.052 0.000 2.521 305 V HA 0.047 4.354 4.120 0.313 0.000 0.286 305 V C 0.398 176.460 176.094 -0.054 0.000 1.034 305 V CA 0.384 62.593 62.300 -0.150 0.000 1.045 305 V CB -0.361 31.380 31.823 -0.136 0.000 0.974 305 V HN 0.764 nan 8.190 nan 0.000 0.480 306 F N 3.230 123.140 119.950 -0.066 0.000 3.100 306 F HA -0.251 4.206 4.527 -0.117 0.000 0.284 306 F C 1.735 177.449 175.800 -0.144 0.000 0.875 306 F CA 1.398 59.341 58.000 -0.094 0.000 1.039 306 F CB -1.836 37.103 39.000 -0.102 0.000 1.111 306 F HN 0.943 nan 8.300 nan 0.000 0.575 307 G N -1.680 107.126 108.800 0.010 0.000 2.196 307 G HA2 -0.336 3.812 3.960 0.313 0.000 0.268 307 G HA3 -0.336 3.812 3.960 0.313 0.000 0.268 307 G C 0.861 175.717 174.900 -0.073 0.000 0.975 307 G CA 0.536 45.589 45.100 -0.078 0.000 0.648 307 G HN 0.625 nan 8.290 nan 0.000 0.538 308 V N -0.735 119.186 119.914 0.011 0.000 2.599 308 V HA 0.465 4.772 4.120 0.313 0.000 0.237 308 V C 1.065 177.190 176.094 0.052 0.000 1.081 308 V CA 1.360 63.684 62.300 0.039 0.000 1.107 308 V CB 0.122 31.998 31.823 0.090 0.000 0.808 308 V HN 0.343 nan 8.190 nan 0.000 0.486 309 L N 0.338 121.578 121.223 0.029 0.000 2.307 309 L HA 0.711 5.239 4.340 0.313 0.000 0.284 309 L C 0.785 177.644 176.870 -0.018 0.000 1.023 309 L CA 0.017 54.848 54.840 -0.014 0.000 0.810 309 L CB 1.363 43.398 42.059 -0.039 0.000 1.231 309 L HN 0.111 nan 8.230 nan 0.000 0.423 310 A N 6.633 129.435 122.820 -0.030 0.000 2.327 310 A HA 0.318 4.826 4.320 0.313 0.000 0.228 310 A C 0.318 177.905 177.584 0.004 0.000 1.275 310 A CA 0.298 52.335 52.037 0.001 0.000 0.875 310 A CB -0.808 18.202 19.000 0.016 0.000 0.925 310 A HN 0.732 nan 8.150 nan 0.000 0.493 311 M N -3.219 116.377 119.600 -0.008 0.000 2.593 311 M HA 0.506 5.174 4.480 0.313 0.000 0.290 311 M C 0.161 176.477 176.300 0.026 0.000 1.244 311 M CA -0.156 55.164 55.300 0.034 0.000 0.857 311 M CB 1.919 34.556 32.600 0.062 0.000 1.738 311 M HN 0.067 nan 8.290 nan 0.000 0.461 312 S N -0.349 115.383 115.700 0.054 0.000 2.540 312 S HA 0.417 5.075 4.470 0.313 0.000 0.218 312 S C 0.302 174.893 174.600 -0.014 0.000 0.977 312 S CA -0.516 57.693 58.200 0.014 0.000 0.918 312 S CB 0.113 63.330 63.200 0.028 0.000 0.806 312 S HN 0.801 nan 8.310 nan 0.000 0.496 313 R N 0.769 121.271 120.500 0.004 0.000 2.668 313 R HA 0.672 5.199 4.340 0.313 0.000 0.272 313 R C -1.419 174.915 176.300 0.057 0.000 1.019 313 R CA -0.067 56.005 56.100 -0.047 0.000 0.894 313 R CB 2.241 32.358 30.300 -0.304 0.000 1.228 313 R HN 0.414 nan 8.270 nan 0.000 0.460 314 S N 0.900 116.643 115.700 0.072 0.000 2.656 314 S HA 0.405 5.062 4.470 0.313 0.000 0.265 314 S C -1.445 173.213 174.600 0.097 0.000 1.110 314 S CA -0.938 57.344 58.200 0.136 0.000 0.821 314 S CB 0.546 63.874 63.200 0.213 0.000 1.099 314 S HN 0.305 nan 8.310 nan 0.000 0.471 315 I N 2.406 123.024 120.570 0.079 0.000 2.365 315 I HA 0.717 5.075 4.170 0.313 0.000 0.291 315 I C 1.241 177.362 176.117 0.006 0.000 1.004 315 I CA 1.729 63.035 61.300 0.010 0.000 1.311 315 I CB 0.490 38.458 38.000 -0.053 0.000 1.401 315 I HN 1.463 nan 8.210 nan 0.000 0.491 316 G N 4.080 112.878 108.800 -0.004 0.000 2.508 316 G HA2 -0.178 3.970 3.960 0.313 0.000 0.220 316 G HA3 -0.178 3.970 3.960 0.313 0.000 0.220 316 G C -0.289 174.657 174.900 0.076 0.000 1.287 316 G CA -0.309 44.796 45.100 0.008 0.000 0.916 316 G HN 0.723 nan 8.290 nan 0.000 0.574 317 D N -0.356 120.135 120.400 0.151 0.000 2.772 317 D HA -0.209 4.618 4.640 0.313 0.000 0.233 317 D C 1.820 178.228 176.300 0.180 0.000 1.143 317 D CA 1.479 55.643 54.000 0.274 0.000 0.700 317 D CB -0.766 40.172 40.800 0.230 0.000 1.076 317 D HN 1.032 nan 8.370 nan 0.000 0.430 318 R N 0.484 121.083 120.500 0.165 0.000 2.200 318 R HA -0.215 4.313 4.340 0.313 0.000 0.234 318 R C 2.331 178.702 176.300 0.119 0.000 1.127 318 R CA 1.725 57.883 56.100 0.097 0.000 0.989 318 R CB -1.092 29.244 30.300 0.061 0.000 0.869 318 R HN 0.587 nan 8.270 nan 0.000 0.459 319 Y N -0.160 120.145 120.300 0.008 0.000 2.483 319 Y HA 0.104 4.907 4.550 0.422 0.000 0.291 319 Y C 1.303 177.210 175.900 0.012 0.000 1.143 319 Y CA 0.333 58.430 58.100 -0.003 0.000 1.289 319 Y CB -0.023 38.428 38.460 -0.015 0.000 0.983 319 Y HN -0.030 nan 8.280 nan 0.000 0.556 320 L N 1.217 122.178 121.223 -0.438 0.000 2.872 320 L HA 0.245 4.773 4.340 0.313 0.000 0.245 320 L C 0.145 176.974 176.870 -0.067 0.000 1.211 320 L CA -0.173 54.477 54.840 -0.317 0.000 1.013 320 L CB 0.039 41.832 42.059 -0.443 0.000 1.326 320 L HN 0.058 nan 8.230 nan 0.000 0.525 321 K N 0.662 121.041 120.400 -0.035 0.000 2.168 321 K HA 0.197 4.705 4.320 0.313 0.000 0.258 321 K C -1.479 175.143 176.600 0.038 0.000 1.010 321 K CA -1.429 54.862 56.287 0.006 0.000 0.929 321 K CB 0.590 33.095 32.500 0.007 0.000 0.998 321 K HN -0.196 nan 8.250 nan 0.000 0.479 322 P HA 0.074 nan 4.420 nan 0.000 0.249 322 P C 0.488 177.797 177.300 0.015 0.000 1.229 322 P CA 0.372 63.487 63.100 0.025 0.000 0.788 322 P CB 0.449 32.164 31.700 0.025 0.000 1.072 323 S N 0.019 115.733 115.700 0.023 0.000 2.351 323 S HA -0.090 4.568 4.470 0.313 0.000 0.220 323 S C 0.950 175.530 174.600 -0.032 0.000 1.035 323 S CA 0.867 59.053 58.200 -0.023 0.000 1.031 323 S CB -0.561 62.603 63.200 -0.059 0.000 0.928 323 S HN 0.081 nan 8.310 nan 0.000 0.433 324 I N 2.514 123.068 120.570 -0.027 0.000 2.416 324 I HA 0.282 4.640 4.170 0.313 0.000 0.288 324 I C 0.090 176.196 176.117 -0.019 0.000 1.051 324 I CA -0.276 61.007 61.300 -0.028 0.000 1.375 324 I CB 0.256 38.237 38.000 -0.031 0.000 1.407 324 I HN 0.248 nan 8.210 nan 0.000 0.516 325 I N 5.686 126.241 120.570 -0.026 0.000 3.002 325 I HA 0.630 4.987 4.170 0.313 0.000 0.310 325 I C -2.298 173.804 176.117 -0.025 0.000 1.087 325 I CA -1.947 59.340 61.300 -0.022 0.000 1.017 325 I CB 2.802 40.789 38.000 -0.021 0.000 1.226 325 I HN 0.297 nan 8.210 nan 0.000 0.443 326 P HA 0.116 nan 4.420 nan 0.000 0.259 326 P C -0.458 176.837 177.300 -0.008 0.000 1.233 326 P CA 0.132 63.242 63.100 0.017 0.000 0.827 326 P CB 0.058 31.766 31.700 0.013 0.000 1.154 327 D N 3.978 124.322 120.400 -0.094 0.000 2.581 327 D HA 0.028 4.855 4.640 0.313 0.000 0.238 327 D C -1.844 174.400 176.300 -0.094 0.000 1.145 327 D CA -0.144 53.758 54.000 -0.164 0.000 0.866 327 D CB -0.086 40.756 40.800 0.070 0.000 1.151 327 D HN 0.325 nan 8.370 nan 0.000 0.500 328 P HA 0.232 nan 4.420 nan 0.000 0.287 328 P C -0.598 176.743 177.300 0.067 0.000 1.279 328 P CA -0.762 62.249 63.100 -0.147 0.000 0.867 328 P CB 1.542 32.806 31.700 -0.726 0.000 1.127 329 E N 0.589 120.858 120.200 0.116 0.000 2.259 329 E HA 0.357 4.895 4.350 0.313 0.000 0.281 329 E C -0.482 176.143 176.600 0.042 0.000 1.027 329 E CA -0.636 55.833 56.400 0.115 0.000 0.838 329 E CB 1.425 31.210 29.700 0.143 0.000 1.066 329 E HN 0.194 nan 8.360 nan 0.000 0.401 330 V N 2.361 122.302 119.914 0.045 0.000 2.540 330 V HA 0.456 4.764 4.120 0.313 0.000 0.302 330 V C 0.093 176.220 176.094 0.055 0.000 1.035 330 V CA -0.762 61.566 62.300 0.046 0.000 0.873 330 V CB 1.824 33.687 31.823 0.067 0.000 0.992 330 V HN 0.826 nan 8.190 nan 0.000 0.428 331 T N 1.165 115.759 114.554 0.067 0.000 2.916 331 T HA 0.872 5.410 4.350 0.313 0.000 0.298 331 T C -0.616 174.109 174.700 0.042 0.000 1.031 331 T CA -0.539 61.585 62.100 0.041 0.000 0.993 331 T CB 1.985 70.855 68.868 0.005 0.000 1.045 331 T HN 1.137 nan 8.240 nan 0.000 0.454 332 A N 2.331 125.141 122.820 -0.017 0.000 2.331 332 A HA 0.865 5.372 4.320 0.313 0.000 0.320 332 A C -0.058 177.450 177.584 -0.127 0.000 1.138 332 A CA -0.789 51.125 52.037 -0.204 0.000 0.790 332 A CB 1.231 20.035 19.000 -0.328 0.000 1.206 332 A HN 1.900 nan 8.150 nan 0.000 0.470 333 V N -0.010 119.822 119.914 -0.137 0.000 2.656 333 V HA 0.637 4.945 4.120 0.313 0.000 0.307 333 V C -0.320 175.734 176.094 -0.066 0.000 1.051 333 V CA -1.014 61.248 62.300 -0.063 0.000 0.893 333 V CB 1.499 33.281 31.823 -0.068 0.000 0.999 333 V HN 0.938 nan 8.190 nan 0.000 0.426 334 K N 3.412 123.744 120.400 -0.113 0.000 2.298 334 K HA 0.402 4.910 4.320 0.313 0.000 0.280 334 K C -0.011 176.448 176.600 -0.235 0.000 1.032 334 K CA -0.496 55.568 56.287 -0.373 0.000 0.958 334 K CB 0.642 32.938 32.500 -0.340 0.000 0.978 334 K HN 0.821 nan 8.250 nan 0.000 0.472 335 R N 2.634 122.985 120.500 -0.248 0.000 2.298 335 R HA 0.153 4.681 4.340 0.313 0.000 0.310 335 R C -0.213 176.024 176.300 -0.105 0.000 1.068 335 R CA -0.594 55.429 56.100 -0.127 0.000 0.957 335 R CB 0.780 31.032 30.300 -0.080 0.000 1.003 335 R HN 0.401 nan 8.270 nan 0.000 0.454 336 V N 0.295 120.165 119.914 -0.073 0.000 2.815 336 V HA 0.289 4.597 4.120 0.313 0.000 0.314 336 V C 0.965 177.036 176.094 -0.039 0.000 1.064 336 V CA -1.134 61.132 62.300 -0.056 0.000 0.952 336 V CB 1.936 33.729 31.823 -0.051 0.000 1.020 336 V HN 0.737 nan 8.190 nan 0.000 0.439 337 K N 1.012 121.393 120.400 -0.032 0.000 2.362 337 K HA -0.143 4.365 4.320 0.313 0.000 0.202 337 K C 1.070 177.656 176.600 -0.023 0.000 1.045 337 K CA 2.190 58.463 56.287 -0.024 0.000 0.936 337 K CB -0.490 31.999 32.500 -0.019 0.000 0.747 337 K HN 0.772 nan 8.250 nan 0.000 0.467 338 E N 1.169 121.354 120.200 -0.025 0.000 2.427 338 E HA 0.003 4.541 4.350 0.313 0.000 0.196 338 E C -0.295 176.290 176.600 -0.024 0.000 1.028 338 E CA 0.354 56.740 56.400 -0.023 0.000 0.864 338 E CB -0.119 29.568 29.700 -0.022 0.000 0.813 338 E HN 0.365 nan 8.360 nan 0.000 0.514 339 D N 1.154 121.538 120.400 -0.027 0.000 2.458 339 D HA -0.030 4.798 4.640 0.313 0.000 0.243 339 D C 0.351 176.636 176.300 -0.026 0.000 1.146 339 D CA 0.396 54.380 54.000 -0.027 0.000 0.877 339 D CB 0.991 41.774 40.800 -0.029 0.000 1.176 339 D HN 0.007 nan 8.370 nan 0.000 0.461 340 D N 0.152 120.537 120.400 -0.026 0.000 2.652 340 D HA 0.055 4.883 4.640 0.313 0.000 0.261 340 D C 0.739 177.020 176.300 -0.033 0.000 1.024 340 D CA 0.664 54.646 54.000 -0.030 0.000 0.958 340 D CB 0.578 41.363 40.800 -0.024 0.000 1.113 340 D HN 0.590 nan 8.370 nan 0.000 0.471 341 C N -0.443 118.840 119.300 -0.029 0.000 3.321 341 C HA 0.773 5.421 4.460 0.313 0.000 0.329 341 C C -1.467 173.501 174.990 -0.036 0.000 1.394 341 C CA -1.232 57.764 59.018 -0.037 0.000 1.291 341 C CB 0.915 28.634 27.740 -0.035 0.000 1.606 341 C HN 0.196 nan 8.230 nan 0.000 0.463 342 L N 1.661 122.849 121.223 -0.059 0.000 2.362 342 L HA 0.863 5.391 4.340 0.313 0.000 0.275 342 L C -1.177 175.663 176.870 -0.051 0.000 0.998 342 L CA -0.611 54.193 54.840 -0.060 0.000 0.820 342 L CB 1.328 43.323 42.059 -0.106 0.000 1.270 342 L HN 0.698 nan 8.230 nan 0.000 0.415 343 I N 6.299 126.880 120.570 0.018 0.000 2.406 343 I HA 0.421 4.779 4.170 0.313 0.000 0.290 343 I C -0.601 175.596 176.117 0.134 0.000 0.999 343 I CA -0.611 60.734 61.300 0.075 0.000 1.124 343 I CB 1.459 39.559 38.000 0.167 0.000 1.289 343 I HN 0.525 nan 8.210 nan 0.000 0.441 344 L N 5.481 126.760 121.223 0.093 0.000 2.341 344 L HA 0.911 5.439 4.340 0.313 0.000 0.278 344 L C -0.048 176.910 176.870 0.146 0.000 1.005 344 L CA -0.550 54.370 54.840 0.134 0.000 0.818 344 L CB 1.899 43.979 42.059 0.036 0.000 1.259 344 L HN 0.751 nan 8.230 nan 0.000 0.418 345 A N 1.674 124.658 122.820 0.274 0.000 2.606 345 A HA 0.739 5.246 4.320 0.313 0.000 0.293 345 A C -0.478 177.232 177.584 0.210 0.000 1.082 345 A CA -0.524 51.572 52.037 0.098 0.000 0.685 345 A CB 1.910 20.738 19.000 -0.286 0.000 1.284 345 A HN 0.672 nan 8.150 nan 0.000 0.408 346 S N 0.168 115.902 115.700 0.056 0.000 2.632 346 S HA 0.376 5.034 4.470 0.313 0.000 0.267 346 S C 0.618 175.277 174.600 0.098 0.000 1.276 346 S CA 0.306 58.576 58.200 0.117 0.000 0.998 346 S CB 0.944 64.189 63.200 0.074 0.000 0.953 346 S HN 0.893 nan 8.310 nan 0.000 0.547 347 D N 0.684 121.206 120.400 0.203 0.000 2.354 347 D HA -0.049 4.779 4.640 0.313 0.000 0.216 347 D C 1.747 178.093 176.300 0.078 0.000 0.970 347 D CA 1.197 55.326 54.000 0.214 0.000 0.905 347 D CB -1.149 39.765 40.800 0.190 0.000 0.903 347 D HN 0.695 nan 8.370 nan 0.000 0.508 348 G N 0.457 109.270 108.800 0.021 0.000 2.503 348 G HA2 -0.257 3.891 3.960 0.313 0.000 0.221 348 G HA3 -0.257 3.891 3.960 0.313 0.000 0.221 348 G C 1.672 176.517 174.900 -0.091 0.000 1.131 348 G CA 1.281 46.368 45.100 -0.021 0.000 0.756 348 G HN 0.367 nan 8.290 nan 0.000 0.572 349 V N -0.957 118.819 119.914 -0.231 0.000 2.374 349 V HA 0.012 4.319 4.120 0.313 0.000 0.241 349 V C 2.290 178.208 176.094 -0.294 0.000 1.034 349 V CA 1.193 63.258 62.300 -0.392 0.000 1.037 349 V CB -0.625 30.746 31.823 -0.754 0.000 0.682 349 V HN 0.606 nan 8.190 nan 0.000 0.463 350 W N 0.338 121.650 121.300 0.020 0.000 2.611 350 W HA -0.059 4.788 4.660 0.311 0.000 0.251 350 W C 1.742 178.270 176.519 0.015 0.000 1.265 350 W CA 0.346 57.700 57.345 0.015 0.000 1.295 350 W CB -0.299 29.168 29.460 0.013 0.000 1.129 350 W HN 0.291 nan 8.180 nan 0.000 0.630 351 D N -0.547 119.958 120.400 0.174 0.000 2.323 351 D HA -0.104 4.724 4.640 0.313 0.000 0.209 351 D C 2.144 178.492 176.300 0.081 0.000 0.973 351 D CA 1.132 55.203 54.000 0.118 0.000 0.874 351 D CB 0.103 40.953 40.800 0.084 0.000 0.930 351 D HN 0.159 nan 8.370 nan 0.000 0.521 352 V N -2.581 117.369 119.914 0.061 0.000 3.548 352 V HA 0.366 4.673 4.120 0.313 0.000 0.279 352 V C 0.305 176.426 176.094 0.046 0.000 1.446 352 V CA -0.271 62.051 62.300 0.038 0.000 1.023 352 V CB -0.478 31.349 31.823 0.007 0.000 0.820 352 V HN 0.032 nan 8.190 nan 0.000 0.438 353 M N 0.665 120.311 119.600 0.078 0.000 2.575 353 M HA 0.766 5.433 4.480 0.313 0.000 0.284 353 M C -0.363 176.062 176.300 0.208 0.000 1.253 353 M CA -0.118 55.242 55.300 0.100 0.000 0.861 353 M CB 2.048 34.679 32.600 0.050 0.000 1.733 353 M HN 0.113 nan 8.290 nan 0.000 0.462 354 T N -2.731 111.933 114.554 0.182 0.000 2.912 354 T HA 0.334 4.871 4.350 0.313 0.000 0.280 354 T C 0.372 175.230 174.700 0.262 0.000 0.989 354 T CA -0.375 61.841 62.100 0.193 0.000 0.995 354 T CB 0.887 69.813 68.868 0.097 0.000 1.077 354 T HN 0.682 nan 8.240 nan 0.000 0.531 355 D N 0.659 121.156 120.400 0.161 0.000 2.149 355 D HA -0.121 4.706 4.640 0.313 0.000 0.194 355 D C 1.848 178.225 176.300 0.128 0.000 1.001 355 D CA 1.543 55.614 54.000 0.118 0.000 0.849 355 D CB -0.206 40.559 40.800 -0.058 0.000 0.939 355 D HN 0.692 nan 8.370 nan 0.000 0.449 356 E N 0.843 121.092 120.200 0.081 0.000 2.031 356 E HA -0.129 4.409 4.350 0.313 0.000 0.193 356 E C 2.103 178.750 176.600 0.078 0.000 0.994 356 E CA 0.935 57.371 56.400 0.062 0.000 0.800 356 E CB -0.197 29.527 29.700 0.041 0.000 0.752 356 E HN 0.404 nan 8.360 nan 0.000 0.447 357 E N 0.187 120.440 120.200 0.087 0.000 2.118 357 E HA -0.231 4.307 4.350 0.313 0.000 0.195 357 E C 1.995 178.646 176.600 0.085 0.000 0.992 357 E CA 1.056 57.502 56.400 0.077 0.000 0.804 357 E CB -0.199 29.543 29.700 0.071 0.000 0.741 357 E HN 0.273 nan 8.360 nan 0.000 0.458 358 A N 0.781 123.680 122.820 0.131 0.000 1.873 358 A HA -0.187 4.321 4.320 0.313 0.000 0.215 358 A C 2.445 180.094 177.584 0.107 0.000 1.186 358 A CA 1.238 53.348 52.037 0.121 0.000 0.616 358 A CB -0.875 18.274 19.000 0.248 0.000 0.823 358 A HN 0.373 nan 8.150 nan 0.000 0.442 359 C N -0.740 118.633 119.300 0.121 0.000 2.425 359 C HA -0.090 4.558 4.460 0.313 0.000 0.277 359 C C 2.653 177.674 174.990 0.052 0.000 1.280 359 C CA 1.174 60.238 59.018 0.077 0.000 1.744 359 C CB -1.179 26.599 27.740 0.063 0.000 1.989 359 C HN 0.772 nan 8.230 nan 0.000 0.491 360 E N 0.471 120.703 120.200 0.054 0.000 2.023 360 E HA -0.303 4.234 4.350 0.313 0.000 0.196 360 E C 2.099 178.727 176.600 0.046 0.000 1.003 360 E CA 1.756 58.182 56.400 0.044 0.000 0.809 360 E CB -0.276 29.451 29.700 0.045 0.000 0.755 360 E HN 0.510 nan 8.360 nan 0.000 0.449 361 M N 0.934 120.567 119.600 0.055 0.000 2.080 361 M HA -0.126 4.542 4.480 0.313 0.000 0.260 361 M C 2.008 178.338 176.300 0.050 0.000 1.068 361 M CA 2.148 57.488 55.300 0.066 0.000 1.109 361 M CB -0.441 32.204 32.600 0.075 0.000 1.342 361 M HN 0.186 nan 8.290 nan 0.000 0.405 362 A N 0.088 122.931 122.820 0.038 0.000 1.858 362 A HA -0.204 4.304 4.320 0.313 0.000 0.216 362 A C 2.362 179.948 177.584 0.004 0.000 1.190 362 A CA 2.141 54.188 52.037 0.016 0.000 0.617 362 A CB -0.904 18.108 19.000 0.020 0.000 0.827 362 A HN 0.633 nan 8.150 nan 0.000 0.443 363 R N 0.034 120.541 120.500 0.011 0.000 2.096 363 R HA -0.169 4.359 4.340 0.313 0.000 0.235 363 R C 2.270 178.576 176.300 0.010 0.000 1.127 363 R CA 1.929 58.032 56.100 0.004 0.000 0.968 363 R CB -0.291 30.013 30.300 0.005 0.000 0.861 363 R HN 0.568 nan 8.270 nan 0.000 0.440 364 K N 0.189 120.601 120.400 0.021 0.000 2.009 364 K HA -0.252 4.256 4.320 0.313 0.000 0.210 364 K C 2.242 178.859 176.600 0.028 0.000 1.049 364 K CA 1.851 58.156 56.287 0.029 0.000 0.929 364 K CB -0.173 32.353 32.500 0.042 0.000 0.714 364 K HN 0.014 nan 8.250 nan 0.000 0.440 365 R N 1.059 121.561 120.500 0.002 0.000 2.081 365 R HA -0.003 4.524 4.340 0.313 0.000 0.235 365 R C 2.179 178.496 176.300 0.029 0.000 1.131 365 R CA 1.539 57.613 56.100 -0.044 0.000 0.960 365 R CB -0.516 29.676 30.300 -0.180 0.000 0.856 365 R HN 0.366 nan 8.270 nan 0.000 0.436 366 I N 0.053 120.634 120.570 0.018 0.000 2.179 366 I HA -0.319 4.039 4.170 0.313 0.000 0.242 366 I C 2.039 178.249 176.117 0.156 0.000 1.088 366 I CA 1.314 62.646 61.300 0.054 0.000 1.357 366 I CB -0.325 37.665 38.000 -0.017 0.000 1.051 366 I HN 0.152 nan 8.210 nan 0.000 0.409 367 L N 0.394 121.662 121.223 0.075 0.000 1.976 367 L HA -0.210 4.317 4.340 0.313 0.000 0.209 367 L C 2.511 179.475 176.870 0.155 0.000 1.071 367 L CA 1.238 56.118 54.840 0.067 0.000 0.746 367 L CB -0.905 41.167 42.059 0.022 0.000 0.890 367 L HN 0.325 nan 8.230 nan 0.000 0.432 368 L N -2.829 118.467 121.223 0.121 0.000 2.549 368 L HA -0.135 4.392 4.340 0.313 0.000 0.230 368 L C 1.938 178.886 176.870 0.129 0.000 1.162 368 L CA 1.183 56.082 54.840 0.098 0.000 0.834 368 L CB -1.352 40.740 42.059 0.056 0.000 0.947 368 L HN 0.234 nan 8.230 nan 0.000 0.452 369 W N 0.386 121.718 121.300 0.053 0.000 2.453 369 W HA -0.041 4.808 4.660 0.314 0.000 0.289 369 W C 1.756 178.284 176.519 0.015 0.000 1.215 369 W CA 1.085 58.443 57.345 0.022 0.000 1.297 369 W CB -0.040 29.431 29.460 0.018 0.000 1.113 369 W HN 0.245 nan 8.180 nan 0.000 0.551 370 H N 0.107 119.324 119.070 0.245 0.000 2.547 370 H HA 0.190 4.934 4.556 0.313 0.000 0.274 370 H C 0.140 175.446 175.328 -0.038 0.000 1.024 370 H CA 0.714 56.834 56.048 0.119 0.000 1.155 370 H CB -0.320 29.563 29.762 0.202 0.000 1.344 370 H HN -0.257 nan 8.280 nan 0.000 0.598 390 G N 2.912 111.617 108.800 -0.159 0.000 2.296 390 G HA2 -0.209 3.939 3.960 0.313 0.000 0.188 390 G HA3 -0.209 3.939 3.960 0.313 0.000 0.188 390 G C 0.194 174.748 174.900 -0.577 0.000 1.000 390 G CA -0.285 44.605 45.100 -0.350 0.000 0.672 390 G HN 0.216 nan 8.290 nan 0.000 0.483 391 K N 1.449 121.648 120.400 -0.336 0.000 2.800 391 K HA 0.282 4.789 4.320 0.313 0.000 0.185 391 K C -0.922 175.506 176.600 -0.287 0.000 1.082 391 K CA -0.712 55.387 56.287 -0.313 0.000 0.978 391 K CB 1.045 33.409 32.500 -0.226 0.000 1.364 391 K HN 0.198 nan 8.250 nan 0.000 0.592 392 D N 2.224 122.426 120.400 -0.330 0.000 2.520 392 D HA -0.020 4.808 4.640 0.313 0.000 0.243 392 D C -1.555 174.519 176.300 -0.376 0.000 1.160 392 D CA -1.590 52.225 54.000 -0.308 0.000 0.877 392 D CB 1.164 41.806 40.800 -0.262 0.000 1.150 392 D HN 0.086 nan 8.370 nan 0.000 0.494 393 P HA -0.185 nan 4.420 nan 0.000 0.215 393 P C 0.956 177.768 177.300 -0.813 0.000 1.157 393 P CA 2.057 64.833 63.100 -0.541 0.000 0.874 393 P CB 0.069 31.462 31.700 -0.511 0.000 0.790 394 A N -0.100 121.990 122.820 -1.217 0.000 1.865 394 A HA -0.175 4.333 4.320 0.313 0.000 0.217 394 A C 2.352 179.683 177.584 -0.422 0.000 1.191 394 A CA 2.482 53.947 52.037 -0.955 0.000 0.623 394 A CB -1.664 17.000 19.000 -0.560 0.000 0.826 394 A HN 0.205 nan 8.150 nan 0.000 0.444 395 A N -1.444 121.186 122.820 -0.317 0.000 1.873 395 A HA -0.086 4.422 4.320 0.313 0.000 0.215 395 A C 2.183 179.670 177.584 -0.162 0.000 1.186 395 A CA 2.137 54.068 52.037 -0.177 0.000 0.616 395 A CB -0.513 18.419 19.000 -0.113 0.000 0.823 395 A HN 0.476 nan 8.150 nan 0.000 0.442 396 M N -0.226 119.250 119.600 -0.207 0.000 2.144 396 M HA -0.138 4.530 4.480 0.313 0.000 0.260 396 M C 2.361 178.580 176.300 -0.136 0.000 1.067 396 M CA 1.883 57.078 55.300 -0.175 0.000 1.095 396 M CB -0.392 32.083 32.600 -0.208 0.000 1.365 396 M HN 0.434 nan 8.290 nan 0.000 0.406 397 S N -0.749 114.841 115.700 -0.182 0.000 2.368 397 S HA -0.062 4.596 4.470 0.313 0.000 0.224 397 S C 1.975 176.446 174.600 -0.214 0.000 1.029 397 S CA 1.290 59.371 58.200 -0.199 0.000 0.988 397 S CB -0.372 62.687 63.200 -0.236 0.000 0.838 397 S HN 0.589 nan 8.310 nan 0.000 0.462 398 A N 1.113 123.835 122.820 -0.164 0.000 1.930 398 A HA 0.227 4.735 4.320 0.313 0.000 0.217 398 A C 2.389 179.966 177.584 -0.011 0.000 1.175 398 A CA 1.768 53.752 52.037 -0.087 0.000 0.627 398 A CB -1.196 17.763 19.000 -0.069 0.000 0.815 398 A HN 0.686 nan 8.150 nan 0.000 0.443 399 A N -0.255 122.554 122.820 -0.018 0.000 1.855 399 A HA -0.120 4.388 4.320 0.313 0.000 0.215 399 A C 1.897 179.504 177.584 0.037 0.000 1.191 399 A CA 1.661 53.703 52.037 0.008 0.000 0.613 399 A CB -0.567 18.440 19.000 0.012 0.000 0.829 399 A HN 0.550 nan 8.150 nan 0.000 0.442 400 E N -1.233 119.000 120.200 0.055 0.000 2.118 400 E HA -0.211 4.327 4.350 0.313 0.000 0.195 400 E C 1.719 178.449 176.600 0.217 0.000 0.992 400 E CA 1.655 58.123 56.400 0.113 0.000 0.804 400 E CB -0.317 29.456 29.700 0.122 0.000 0.741 400 E HN 0.826 nan 8.360 nan 0.000 0.458 401 Y N -0.048 120.236 120.300 -0.027 0.000 2.263 401 Y HA -0.139 4.598 4.550 0.313 0.000 0.292 401 Y C 2.116 177.994 175.900 -0.036 0.000 1.130 401 Y CA 0.241 58.328 58.100 -0.022 0.000 1.179 401 Y CB 0.113 38.569 38.460 -0.007 0.000 0.998 401 Y HN 0.020 nan 8.280 nan 0.000 0.532 402 L N -0.397 120.890 121.223 0.108 0.000 2.083 402 L HA -0.249 4.279 4.340 0.313 0.000 0.209 402 L C 2.631 179.474 176.870 -0.046 0.000 1.083 402 L CA 1.584 56.423 54.840 -0.002 0.000 0.752 402 L CB -0.591 41.435 42.059 -0.054 0.000 0.899 402 L HN 0.282 nan 8.230 nan 0.000 0.433 403 S N -0.319 115.364 115.700 -0.027 0.000 2.345 403 S HA -0.188 4.470 4.470 0.313 0.000 0.220 403 S C 1.930 176.502 174.600 -0.047 0.000 1.031 403 S CA 0.779 58.953 58.200 -0.043 0.000 0.996 403 S CB -0.326 62.860 63.200 -0.022 0.000 0.882 403 S HN 0.322 nan 8.310 nan 0.000 0.445 404 K N 0.912 121.282 120.400 -0.050 0.000 2.063 404 K HA -0.041 4.467 4.320 0.313 0.000 0.208 404 K C 2.175 178.725 176.600 -0.084 0.000 1.048 404 K CA 1.415 57.653 56.287 -0.082 0.000 0.928 404 K CB -0.565 31.846 32.500 -0.148 0.000 0.713 404 K HN 0.312 nan 8.250 nan 0.000 0.442 405 L N 1.148 122.324 121.223 -0.079 0.000 2.046 405 L HA -0.134 4.394 4.340 0.313 0.000 0.208 405 L C 2.199 179.037 176.870 -0.053 0.000 1.077 405 L CA 1.874 56.677 54.840 -0.062 0.000 0.747 405 L CB -0.734 41.301 42.059 -0.039 0.000 0.896 405 L HN 0.143 nan 8.230 nan 0.000 0.432 406 A N -0.207 122.576 122.820 -0.062 0.000 1.908 406 A HA -0.175 4.333 4.320 0.313 0.000 0.218 406 A C 2.201 179.758 177.584 -0.044 0.000 1.181 406 A CA 1.953 53.952 52.037 -0.063 0.000 0.627 406 A CB -0.757 18.188 19.000 -0.091 0.000 0.818 406 A HN 0.464 nan 8.150 nan 0.000 0.445 407 I N -0.107 120.437 120.570 -0.043 0.000 2.252 407 I HA -0.240 4.118 4.170 0.313 0.000 0.245 407 I C 2.594 178.693 176.117 -0.030 0.000 1.102 407 I CA 1.449 62.730 61.300 -0.033 0.000 1.385 407 I CB -1.483 36.497 38.000 -0.034 0.000 1.064 407 I HN 0.499 nan 8.210 nan 0.000 0.414 408 Q N 0.201 119.978 119.800 -0.039 0.000 2.124 408 Q HA -0.200 4.328 4.340 0.313 0.000 0.202 408 Q C 2.158 178.144 176.000 -0.024 0.000 0.977 408 Q CA 1.274 57.057 55.803 -0.034 0.000 0.850 408 Q CB -0.172 28.540 28.738 -0.044 0.000 0.901 408 Q HN 0.303 nan 8.270 nan 0.000 0.429 409 R N -0.657 119.830 120.500 -0.022 0.000 2.316 409 R HA -0.026 4.502 4.340 0.313 0.000 0.202 409 R C 0.886 177.183 176.300 -0.007 0.000 1.029 409 R CA 0.882 56.975 56.100 -0.012 0.000 1.018 409 R CB 0.043 30.337 30.300 -0.010 0.000 0.888 409 R HN 0.431 nan 8.270 nan 0.000 0.471 410 G N -0.997 107.798 108.800 -0.009 0.000 2.135 410 G HA2 -0.228 3.919 3.960 0.313 0.000 0.183 410 G HA3 -0.228 3.919 3.960 0.313 0.000 0.183 410 G C -0.132 174.768 174.900 -0.000 0.000 1.004 410 G CA 0.075 45.173 45.100 -0.004 0.000 0.677 410 G HN 0.265 nan 8.290 nan 0.000 0.512 411 S N -0.175 115.522 115.700 -0.005 0.000 2.505 411 S HA 0.509 5.167 4.470 0.313 0.000 0.276 411 S C 1.263 175.864 174.600 0.003 0.000 1.274 411 S CA 0.086 58.286 58.200 -0.001 0.000 1.053 411 S CB 0.578 63.772 63.200 -0.012 0.000 0.919 411 S HN 0.391 nan 8.310 nan 0.000 0.490 412 K N 2.803 123.210 120.400 0.011 0.000 2.373 412 K HA 0.206 4.714 4.320 0.313 0.000 0.202 412 K C 0.181 176.793 176.600 0.021 0.000 1.025 412 K CA -0.305 55.990 56.287 0.014 0.000 1.115 412 K CB 0.351 32.861 32.500 0.017 0.000 0.858 412 K HN 0.528 nan 8.250 nan 0.000 0.525 413 D N 1.223 121.636 120.400 0.022 0.000 2.466 413 D HA 0.124 4.952 4.640 0.313 0.000 0.262 413 D C -0.487 175.829 176.300 0.028 0.000 1.177 413 D CA -0.362 53.657 54.000 0.032 0.000 1.035 413 D CB 0.801 41.624 40.800 0.039 0.000 1.105 413 D HN 0.024 nan 8.370 nan 0.000 0.551 414 N N -0.186 118.537 118.700 0.039 0.000 2.479 414 N HA 0.206 5.134 4.740 0.313 0.000 0.257 414 N C -0.494 175.031 175.510 0.025 0.000 1.232 414 N CA 0.082 53.155 53.050 0.038 0.000 0.920 414 N CB 1.068 39.587 38.487 0.054 0.000 1.105 414 N HN 0.263 nan 8.380 nan 0.000 0.444 415 I N 1.267 121.847 120.570 0.016 0.000 2.439 415 I HA 0.207 4.565 4.170 0.313 0.000 0.285 415 I C -0.687 175.436 176.117 0.010 0.000 1.021 415 I CA -0.429 60.866 61.300 -0.008 0.000 1.091 415 I CB 1.607 39.589 38.000 -0.029 0.000 1.242 415 I HN 0.387 nan 8.210 nan 0.000 0.439 416 S N 5.158 120.862 115.700 0.007 0.000 2.500 416 S HA 0.772 5.430 4.470 0.313 0.000 0.301 416 S C -0.539 174.065 174.600 0.006 0.000 1.092 416 S CA -0.668 57.552 58.200 0.033 0.000 1.030 416 S CB 2.454 65.683 63.200 0.048 0.000 1.031 416 S HN 0.293 nan 8.310 nan 0.000 0.483 417 V N 2.708 122.648 119.914 0.044 0.000 2.808 417 V HA 0.580 4.888 4.120 0.313 0.000 0.308 417 V C -0.991 175.167 176.094 0.107 0.000 1.099 417 V CA -0.703 61.614 62.300 0.028 0.000 0.920 417 V CB 2.106 33.920 31.823 -0.016 0.000 1.014 417 V HN 0.671 nan 8.190 nan 0.000 0.425 418 V N 4.508 124.470 119.914 0.079 0.000 2.483 418 V HA 0.507 4.815 4.120 0.313 0.000 0.297 418 V C -0.483 175.625 176.094 0.023 0.000 1.027 418 V CA -0.586 61.779 62.300 0.108 0.000 0.855 418 V CB 2.014 33.874 31.823 0.062 0.000 0.995 418 V HN 0.618 nan 8.190 nan 0.000 0.424 419 V N 5.836 125.774 119.914 0.040 0.000 2.370 419 V HA 0.484 4.791 4.120 0.313 0.000 0.283 419 V C -0.148 175.911 176.094 -0.058 0.000 1.023 419 V CA -0.565 61.722 62.300 -0.022 0.000 0.857 419 V CB 1.867 33.683 31.823 -0.012 0.000 0.985 419 V HN 0.605 nan 8.190 nan 0.000 0.443 420 V N 3.532 123.347 119.914 -0.165 0.000 2.398 420 V HA 0.351 4.658 4.120 0.313 0.000 0.286 420 V C -0.167 175.870 176.094 -0.096 0.000 1.026 420 V CA -0.635 61.547 62.300 -0.198 0.000 0.868 420 V CB 1.867 33.398 31.823 -0.486 0.000 0.982 420 V HN 0.889 nan 8.190 nan 0.000 0.443 421 D N 3.717 124.093 120.400 -0.041 0.000 2.343 421 D HA 0.262 5.090 4.640 0.313 0.000 0.255 421 D C 0.537 176.829 176.300 -0.014 0.000 1.187 421 D CA 0.144 54.125 54.000 -0.033 0.000 0.875 421 D CB 1.280 42.061 40.800 -0.031 0.000 1.136 421 D HN 0.453 nan 8.370 nan 0.000 0.469 422 L N 3.048 124.258 121.223 -0.021 0.000 2.640 422 L HA 0.153 4.681 4.340 0.313 0.000 0.230 422 L C 0.769 177.637 176.870 -0.003 0.000 1.123 422 L CA -0.088 54.749 54.840 -0.005 0.000 0.900 422 L CB 0.064 42.114 42.059 -0.016 0.000 1.146 422 L HN 0.089 nan 8.230 nan 0.000 0.484 423 K N 1.885 122.274 120.400 -0.017 0.000 2.312 423 K HA 0.343 4.851 4.320 0.313 0.000 0.287 423 K C -1.975 174.624 176.600 -0.001 0.000 1.062 423 K CA -1.318 54.957 56.287 -0.020 0.000 0.934 423 K CB 0.681 33.150 32.500 -0.051 0.000 1.027 423 K HN -0.088 nan 8.250 nan 0.000 0.478 424 P HA 0.000 nan 4.420 nan 0.000 0.216 424 P CA 0.000 63.116 63.100 0.027 0.000 0.800 424 P CB 0.000 31.716 31.700 0.026 0.000 0.726