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 3k6z_1_B DATA FIRST_RESID 182 DATA SEQUENCE IPVASPDPAL VNNPVVAATE PSVVKIRSLX XXXXXVLEGT GFVISPDRVM DATA SEQUENCE TNAHVVAGSN NVTVYAGDKP FEATVVSYDP SVDVAILAVP HLPPPPLVFA DATA SEQUENCE AEPAKTGADV VVLGYPGGGN FTATPARIRE AIRLSGPDIY GDPEPVTRDV DATA SEQUENCE YTIRADVEQG DSGGPLIDLN GQVLGVVFGA AIXXAETGFV LTAGEVAGQL DATA SEQUENCE AKIGA 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 182 I HA 0.000 nan 4.170 nan 0.000 0.288 182 I C 0.000 176.119 176.117 0.003 0.000 1.063 182 I CA 0.000 61.309 61.300 0.015 0.000 1.566 182 I CB 0.000 38.015 38.000 0.026 0.000 1.214 183 P HA 0.217 nan 4.420 nan 0.000 0.270 183 P C -0.578 176.717 177.300 -0.007 0.000 1.242 183 P CA 0.021 63.117 63.100 -0.007 0.000 0.768 183 P CB 0.910 32.607 31.700 -0.006 0.000 0.820 184 V N 0.590 120.496 119.914 -0.013 0.000 3.019 184 V HA 0.867 4.988 4.120 0.001 0.000 0.317 184 V C 0.212 176.294 176.094 -0.019 0.000 1.094 184 V CA -1.560 60.731 62.300 -0.015 0.000 1.000 184 V CB 1.308 33.121 31.823 -0.016 0.000 1.060 184 V HN 0.619 nan 8.190 nan 0.000 0.443 185 A N 2.263 125.071 122.820 -0.019 0.000 2.507 185 A HA 0.487 4.808 4.320 0.001 0.000 0.235 185 A C 0.912 178.481 177.584 -0.026 0.000 1.070 185 A CA 0.544 52.569 52.037 -0.021 0.000 0.768 185 A CB -0.435 18.553 19.000 -0.019 0.000 1.011 185 A HN 1.955 nan 8.150 nan 0.000 0.502 186 S N 1.904 117.588 115.700 -0.027 0.000 2.568 186 S HA 0.369 4.840 4.470 0.001 0.000 0.282 186 S C -2.494 172.086 174.600 -0.034 0.000 1.338 186 S CA -0.887 57.294 58.200 -0.031 0.000 1.045 186 S CB -0.249 62.933 63.200 -0.029 0.000 0.873 186 S HN 0.539 nan 8.310 nan 0.000 0.516 187 P HA 0.156 nan 4.420 nan 0.000 0.269 187 P C -0.548 176.729 177.300 -0.037 0.000 1.209 187 P CA -0.206 62.869 63.100 -0.042 0.000 0.776 187 P CB 0.279 31.950 31.700 -0.050 0.000 0.876 188 D N 3.190 123.568 120.400 -0.036 0.000 2.346 188 D HA 0.042 4.683 4.640 0.001 0.000 0.260 188 D C -1.510 174.770 176.300 -0.033 0.000 1.252 188 D CA -1.833 52.148 54.000 -0.032 0.000 0.895 188 D CB 0.407 41.189 40.800 -0.030 0.000 1.097 188 D HN 0.122 nan 8.370 nan 0.000 0.489 189 P HA -0.057 nan 4.420 nan 0.000 0.220 189 P C 0.815 178.099 177.300 -0.027 0.000 1.148 189 P CA 0.822 63.904 63.100 -0.030 0.000 0.803 189 P CB 0.184 31.869 31.700 -0.026 0.000 0.782 190 A N -0.727 122.079 122.820 -0.023 0.000 2.168 190 A HA -0.071 4.249 4.320 0.001 0.000 0.215 190 A C 2.007 179.579 177.584 -0.020 0.000 1.152 190 A CA 0.695 52.721 52.037 -0.019 0.000 0.716 190 A CB -1.513 17.477 19.000 -0.017 0.000 0.794 190 A HN 0.141 nan 8.150 nan 0.000 0.465 191 L N 0.030 121.237 121.223 -0.026 0.000 2.187 191 L HA -0.201 4.139 4.340 0.001 0.000 0.213 191 L C 2.603 179.460 176.870 -0.023 0.000 1.100 191 L CA 1.418 56.241 54.840 -0.028 0.000 0.765 191 L CB -0.689 41.347 42.059 -0.038 0.000 0.904 191 L HN 0.484 nan 8.230 nan 0.000 0.437 192 V N -3.066 116.834 119.914 -0.024 0.000 2.568 192 V HA -0.185 3.936 4.120 0.001 0.000 0.253 192 V C 1.588 177.684 176.094 0.003 0.000 1.072 192 V CA 1.925 64.215 62.300 -0.016 0.000 1.084 192 V CB -0.622 31.186 31.823 -0.024 0.000 0.676 192 V HN 0.502 nan 8.190 nan 0.000 0.469 193 N N 0.411 119.110 118.700 -0.002 0.000 2.205 193 N HA 0.106 4.847 4.740 0.001 0.000 0.201 193 N C 0.499 176.009 175.510 0.000 0.000 1.128 193 N CA 0.004 53.055 53.050 0.003 0.000 0.867 193 N CB -0.343 38.143 38.487 -0.001 0.000 0.996 193 N HN 0.565 nan 8.380 nan 0.000 0.503 194 N N 2.526 121.224 118.700 -0.003 0.000 2.412 194 N HA -0.008 4.732 4.740 0.001 0.000 0.254 194 N C -1.645 173.864 175.510 -0.003 0.000 1.232 194 N CA -0.841 52.205 53.050 -0.007 0.000 0.880 194 N CB 1.506 39.985 38.487 -0.013 0.000 1.076 194 N HN -0.062 nan 8.380 nan 0.000 0.458 195 P HA -0.129 nan 4.420 nan 0.000 0.221 195 P C 1.456 178.751 177.300 -0.009 0.000 1.145 195 P CA 0.451 63.546 63.100 -0.007 0.000 0.795 195 P CB 0.299 31.993 31.700 -0.009 0.000 0.775 196 V N -0.561 119.346 119.914 -0.010 0.000 2.594 196 V HA -0.200 3.920 4.120 0.001 0.000 0.253 196 V C 2.094 178.185 176.094 -0.004 0.000 1.069 196 V CA 1.654 63.946 62.300 -0.014 0.000 1.082 196 V CB -0.707 31.104 31.823 -0.021 0.000 0.680 196 V HN -0.060 nan 8.190 nan 0.000 0.469 197 V N 0.345 120.268 119.914 0.015 0.000 2.270 197 V HA -0.188 3.932 4.120 0.001 0.000 0.245 197 V C 2.777 178.877 176.094 0.011 0.000 1.043 197 V CA 2.085 64.420 62.300 0.058 0.000 1.014 197 V CB -1.266 30.616 31.823 0.098 0.000 0.645 197 V HN 0.613 nan 8.190 nan 0.000 0.447 198 A N -0.042 122.771 122.820 -0.011 0.000 1.972 198 A HA -0.116 4.205 4.320 0.001 0.000 0.219 198 A C 2.366 179.912 177.584 -0.063 0.000 1.169 198 A CA 2.091 54.097 52.037 -0.051 0.000 0.635 198 A CB -0.721 18.261 19.000 -0.030 0.000 0.810 198 A HN 0.589 nan 8.150 nan 0.000 0.446 199 A N -1.380 121.416 122.820 -0.041 0.000 1.969 199 A HA -0.012 4.309 4.320 0.001 0.000 0.218 199 A C 2.209 179.764 177.584 -0.048 0.000 1.169 199 A CA 2.140 54.154 52.037 -0.039 0.000 0.635 199 A CB -0.716 18.268 19.000 -0.027 0.000 0.810 199 A HN 0.422 nan 8.150 nan 0.000 0.445 200 T N -1.277 113.247 114.554 -0.050 0.000 3.039 200 T HA 0.024 4.374 4.350 0.001 0.000 0.250 200 T C 1.726 176.377 174.700 -0.082 0.000 1.052 200 T CA 0.746 62.818 62.100 -0.047 0.000 1.125 200 T CB 0.007 68.859 68.868 -0.027 0.000 0.908 200 T HN 0.671 nan 8.240 nan 0.000 0.473 201 E N 1.553 121.640 120.200 -0.188 0.000 2.108 201 E HA -0.195 4.155 4.350 0.001 0.000 0.203 201 E C -0.903 175.500 176.600 -0.327 0.000 1.022 201 E CA 1.659 57.754 56.400 -0.508 0.000 0.823 201 E CB -0.570 28.636 29.700 -0.823 0.000 0.744 201 E HN 0.340 nan 8.360 nan 0.000 0.456 202 P HA -0.069 nan 4.420 nan 0.000 0.219 202 P C 0.779 178.063 177.300 -0.026 0.000 1.146 202 P CA 1.286 64.333 63.100 -0.089 0.000 0.808 202 P CB 0.157 31.820 31.700 -0.062 0.000 0.779 203 S N -1.480 114.216 115.700 -0.006 0.000 2.575 203 S HA 0.097 4.568 4.470 0.001 0.000 0.215 203 S C 0.623 175.309 174.600 0.144 0.000 0.966 203 S CA 0.033 58.265 58.200 0.054 0.000 0.911 203 S CB -0.087 63.146 63.200 0.056 0.000 0.780 203 S HN -0.089 nan 8.310 nan 0.000 0.514 204 V N 3.207 123.216 119.914 0.159 0.000 2.370 204 V HA 0.517 4.638 4.120 0.001 0.000 0.283 204 V C -0.055 176.297 176.094 0.431 0.000 1.023 204 V CA -0.736 61.756 62.300 0.319 0.000 0.857 204 V CB 1.220 33.267 31.823 0.374 0.000 0.985 204 V HN 0.224 nan 8.190 nan 0.000 0.443 205 V N 2.115 122.281 119.914 0.420 0.000 2.864 205 V HA 0.680 4.800 4.120 0.001 0.000 0.314 205 V C -0.373 175.813 176.094 0.154 0.000 1.073 205 V CA -1.173 61.298 62.300 0.286 0.000 0.956 205 V CB 1.861 33.769 31.823 0.143 0.000 1.023 205 V HN 0.792 nan 8.190 nan 0.000 0.435 206 K N 2.371 122.641 120.400 -0.215 0.000 2.172 206 K HA 0.675 4.996 4.320 0.001 0.000 0.276 206 K C -1.189 175.438 176.600 0.045 0.000 1.013 206 K CA -0.636 55.426 56.287 -0.375 0.000 0.913 206 K CB 1.137 33.208 32.500 -0.715 0.000 1.055 206 K HN 0.800 nan 8.250 nan 0.000 0.461 207 I N 4.004 124.615 120.570 0.067 0.000 2.433 207 I HA 0.392 4.562 4.170 0.001 0.000 0.292 207 I C -0.124 176.072 176.117 0.131 0.000 1.001 207 I CA -0.826 60.545 61.300 0.119 0.000 1.119 207 I CB 1.871 39.928 38.000 0.094 0.000 1.289 207 I HN 0.482 nan 8.210 nan 0.000 0.438 208 R N 3.571 124.176 120.500 0.176 0.000 2.513 208 R HA 0.606 4.947 4.340 0.001 0.000 0.301 208 R C -1.180 175.180 176.300 0.099 0.000 0.968 208 R CA -0.444 55.747 56.100 0.152 0.000 0.872 208 R CB 2.357 32.810 30.300 0.255 0.000 1.177 208 R HN 0.654 nan 8.270 nan 0.000 0.444 209 S N 3.327 119.067 115.700 0.067 0.000 2.548 209 S HA 0.645 5.116 4.470 0.001 0.000 0.286 209 S C -0.446 174.173 174.600 0.031 0.000 1.098 209 S CA -0.464 57.760 58.200 0.040 0.000 0.930 209 S CB 0.636 63.854 63.200 0.030 0.000 1.070 209 S HN 0.636 nan 8.310 nan 0.000 0.480 218 L N 3.898 125.147 121.223 0.042 0.000 2.312 218 L HA 0.660 5.000 4.340 0.001 0.000 0.281 218 L C 0.158 177.064 176.870 0.060 0.000 1.070 218 L CA -0.199 54.673 54.840 0.053 0.000 0.805 218 L CB 1.300 43.396 42.059 0.061 0.000 1.174 218 L HN 0.652 nan 8.230 nan 0.000 0.434 219 E N 1.328 121.565 120.200 0.062 0.000 2.266 219 E HA 0.755 5.106 4.350 0.001 0.000 0.268 219 E C -0.314 176.338 176.600 0.086 0.000 0.879 219 E CA -0.599 55.840 56.400 0.064 0.000 0.762 219 E CB 2.605 32.332 29.700 0.045 0.000 1.199 219 E HN 0.745 nan 8.360 nan 0.000 0.422 220 G N 0.728 109.588 108.800 0.100 0.000 2.634 220 G HA2 0.458 4.419 3.960 0.001 0.000 0.309 220 G HA3 0.458 4.419 3.960 0.001 0.000 0.309 220 G C -1.113 173.890 174.900 0.171 0.000 1.299 220 G CA -0.464 44.718 45.100 0.137 0.000 0.798 220 G HN 0.346 nan 8.290 nan 0.000 0.490 221 T N -0.806 113.883 114.554 0.224 0.000 2.912 221 T HA 0.787 5.138 4.350 0.001 0.000 0.288 221 T C 0.149 175.012 174.700 0.272 0.000 1.030 221 T CA 0.193 62.478 62.100 0.308 0.000 1.020 221 T CB 1.737 70.824 68.868 0.364 0.000 1.056 221 T HN 1.188 nan 8.240 nan 0.000 0.480 222 G N 0.759 109.734 108.800 0.292 0.000 2.766 222 G HA2 0.823 4.784 3.960 0.001 0.000 0.288 222 G HA3 0.823 4.784 3.960 0.001 0.000 0.288 222 G C -1.778 173.342 174.900 0.367 0.000 1.408 222 G CA -0.979 44.267 45.100 0.243 0.000 0.852 222 G HN 0.728 nan 8.290 nan 0.000 0.487 223 F N -1.562 118.452 119.950 0.107 0.000 2.631 223 F HA 0.696 5.224 4.527 0.002 0.000 0.308 223 F C -0.591 175.239 175.800 0.050 0.000 1.097 223 F CA -1.545 56.502 58.000 0.078 0.000 0.952 223 F CB 1.372 40.406 39.000 0.057 0.000 1.307 223 F HN 0.387 nan 8.300 nan 0.000 0.450 224 V N 3.408 123.413 119.914 0.151 0.000 2.521 224 V HA 0.091 4.212 4.120 0.001 0.000 0.286 224 V C 0.990 177.139 176.094 0.091 0.000 1.034 224 V CA 0.281 62.609 62.300 0.046 0.000 1.045 224 V CB 0.609 32.454 31.823 0.038 0.000 0.974 224 V HN 0.890 nan 8.190 nan 0.000 0.480 225 I N 1.734 122.310 120.570 0.011 0.000 4.139 225 I HA 0.393 4.564 4.170 0.001 0.000 0.320 225 I C 0.717 176.888 176.117 0.090 0.000 1.290 225 I CA 0.211 61.568 61.300 0.095 0.000 1.253 225 I CB 0.698 38.741 38.000 0.072 0.000 1.122 225 I HN 0.641 nan 8.210 nan 0.000 0.421 226 S N -0.332 115.391 115.700 0.037 0.000 2.611 226 S HA 0.574 5.044 4.470 0.001 0.000 0.268 226 S C -3.111 171.491 174.600 0.003 0.000 1.156 226 S CA -1.184 57.033 58.200 0.029 0.000 0.817 226 S CB 0.931 64.146 63.200 0.026 0.000 1.122 226 S HN -0.184 nan 8.310 nan 0.000 0.466 227 P HA 0.238 nan 4.420 nan 0.000 0.261 227 P C -0.487 176.796 177.300 -0.029 0.000 1.183 227 P CA 1.107 64.197 63.100 -0.017 0.000 0.761 227 P CB -0.115 31.578 31.700 -0.011 0.000 0.785 228 D N 0.809 121.178 120.400 -0.051 0.000 3.012 228 D HA -0.176 4.465 4.640 0.001 0.000 0.222 228 D C -0.224 176.044 176.300 -0.054 0.000 1.167 228 D CA 1.291 55.254 54.000 -0.063 0.000 0.854 228 D CB -0.688 40.085 40.800 -0.045 0.000 1.107 228 D HN 0.368 nan 8.370 nan 0.000 0.421 229 R N -0.255 120.215 120.500 -0.050 0.000 2.532 229 R HA 0.648 4.989 4.340 0.001 0.000 0.297 229 R C -0.617 175.641 176.300 -0.070 0.000 0.984 229 R CA -0.726 55.344 56.100 -0.049 0.000 0.884 229 R CB 2.124 32.404 30.300 -0.033 0.000 1.182 229 R HN -0.084 nan 8.270 nan 0.000 0.442 230 V N 4.115 123.978 119.914 -0.085 0.000 2.540 230 V HA 0.463 4.584 4.120 0.001 0.000 0.302 230 V C 0.236 176.228 176.094 -0.171 0.000 1.035 230 V CA -0.791 61.434 62.300 -0.126 0.000 0.873 230 V CB 2.116 33.893 31.823 -0.077 0.000 0.992 230 V HN 0.674 nan 8.190 nan 0.000 0.428 231 M N 4.089 123.479 119.600 -0.350 0.000 2.233 231 M HA 0.616 5.097 4.480 0.001 0.000 0.355 231 M C -0.242 175.911 176.300 -0.246 0.000 1.191 231 M CA 0.472 55.568 55.300 -0.341 0.000 1.101 231 M CB 1.529 33.812 32.600 -0.528 0.000 1.592 231 M HN 0.829 nan 8.290 nan 0.000 0.461 232 T N 2.143 116.661 114.554 -0.059 0.000 2.681 232 T HA 0.319 4.670 4.350 0.001 0.000 0.296 232 T C -1.242 173.521 174.700 0.105 0.000 1.157 232 T CA -0.820 61.314 62.100 0.058 0.000 1.025 232 T CB 1.415 70.326 68.868 0.072 0.000 1.441 232 T HN 0.784 nan 8.240 nan 0.000 0.504 233 N N 0.789 119.583 118.700 0.155 0.000 2.497 233 N HA 0.306 5.047 4.740 0.001 0.000 0.271 233 N C 1.191 176.790 175.510 0.148 0.000 1.142 233 N CA 0.496 53.653 53.050 0.179 0.000 0.965 233 N CB 1.603 40.235 38.487 0.242 0.000 1.077 233 N HN 0.717 nan 8.380 nan 0.000 0.462 234 A N 3.957 126.839 122.820 0.103 0.000 1.986 234 A HA -0.198 4.122 4.320 0.001 0.000 0.220 234 A C 1.474 179.106 177.584 0.080 0.000 1.171 234 A CA 1.556 53.657 52.037 0.107 0.000 0.640 234 A CB -0.769 18.224 19.000 -0.012 0.000 0.811 234 A HN 0.895 nan 8.150 nan 0.000 0.451 235 H N -1.460 117.712 119.070 0.171 0.000 2.521 235 H HA 0.033 4.589 4.556 0.001 0.000 0.286 235 H C 1.849 177.239 175.328 0.103 0.000 1.034 235 H CA 1.057 57.188 56.048 0.138 0.000 1.278 235 H CB 0.082 29.919 29.762 0.124 0.000 1.386 235 H HN 0.310 nan 8.280 nan 0.000 0.567 236 V N 0.248 120.279 119.914 0.196 0.000 2.488 236 V HA -0.137 3.984 4.120 0.001 0.000 0.246 236 V C 2.031 178.171 176.094 0.078 0.000 1.046 236 V CA 1.562 63.941 62.300 0.132 0.000 1.053 236 V CB 0.029 31.928 31.823 0.127 0.000 0.679 236 V HN 0.507 nan 8.190 nan 0.000 0.458 237 V N -2.368 117.576 119.914 0.049 0.000 3.528 237 V HA 0.564 4.684 4.120 0.001 0.000 0.294 237 V C 1.075 177.089 176.094 -0.135 0.000 1.404 237 V CA -0.066 62.219 62.300 -0.025 0.000 1.065 237 V CB -0.407 31.400 31.823 -0.026 0.000 0.904 237 V HN 0.255 nan 8.190 nan 0.000 0.435 238 A N 1.481 124.229 122.820 -0.119 0.000 2.573 238 A HA 0.417 4.738 4.320 0.001 0.000 0.250 238 A C 1.771 179.202 177.584 -0.256 0.000 1.049 238 A CA 1.053 52.918 52.037 -0.286 0.000 0.767 238 A CB -1.132 17.873 19.000 0.009 0.000 0.965 238 A HN 2.094 nan 8.150 nan 0.000 0.514 239 G N 1.598 110.151 108.800 -0.412 0.000 2.189 239 G HA2 -0.224 3.737 3.960 0.001 0.000 0.267 239 G HA3 -0.224 3.737 3.960 0.001 0.000 0.267 239 G C 0.592 175.404 174.900 -0.146 0.000 0.975 239 G CA 0.793 45.761 45.100 -0.220 0.000 0.644 239 G HN 1.773 nan 8.290 nan 0.000 0.537 240 S N -0.183 115.426 115.700 -0.152 0.000 2.499 240 S HA 0.584 5.054 4.470 0.001 0.000 0.279 240 S C 1.054 175.604 174.600 -0.083 0.000 1.219 240 S CA 1.065 59.212 58.200 -0.088 0.000 1.062 240 S CB 0.775 63.938 63.200 -0.062 0.000 0.978 240 S HN 1.349 nan 8.310 nan 0.000 0.489 241 N N 3.447 122.114 118.700 -0.055 0.000 2.273 241 N HA 0.264 5.005 4.740 0.001 0.000 0.231 241 N C -0.080 175.412 175.510 -0.030 0.000 1.134 241 N CA -0.327 52.698 53.050 -0.043 0.000 0.856 241 N CB -0.331 38.136 38.487 -0.035 0.000 1.068 241 N HN 0.742 nan 8.380 nan 0.000 0.510 242 N N -0.156 118.527 118.700 -0.028 0.000 2.726 242 N HA 0.358 5.099 4.740 0.001 0.000 0.253 242 N C -1.871 173.632 175.510 -0.011 0.000 1.530 242 N CA -0.052 52.988 53.050 -0.017 0.000 0.772 242 N CB 1.150 39.631 38.487 -0.010 0.000 1.220 242 N HN 0.059 nan 8.380 nan 0.000 0.508 243 V N 1.019 120.923 119.914 -0.016 0.000 2.495 243 V HA 0.563 4.683 4.120 0.001 0.000 0.298 243 V C 0.058 176.137 176.094 -0.026 0.000 1.031 243 V CA -0.453 61.841 62.300 -0.010 0.000 0.871 243 V CB 1.734 33.549 31.823 -0.013 0.000 0.988 243 V HN 0.295 nan 8.190 nan 0.000 0.432 244 T N 3.894 118.430 114.554 -0.031 0.000 2.829 244 T HA 0.613 4.963 4.350 0.001 0.000 0.280 244 T C -0.418 174.179 174.700 -0.172 0.000 0.999 244 T CA -0.437 61.575 62.100 -0.146 0.000 0.983 244 T CB 1.864 70.595 68.868 -0.229 0.000 0.968 244 T HN 0.340 nan 8.240 nan 0.000 0.446 245 V N 3.570 123.360 119.914 -0.207 0.000 2.483 245 V HA 0.440 4.561 4.120 0.001 0.000 0.295 245 V C -1.218 174.749 176.094 -0.211 0.000 1.035 245 V CA -0.802 61.439 62.300 -0.099 0.000 0.896 245 V CB 0.987 32.803 31.823 -0.011 0.000 0.986 245 V HN 0.814 nan 8.190 nan 0.000 0.447 246 Y N 2.834 123.186 120.300 0.087 0.000 2.328 246 Y HA 0.720 5.270 4.550 0.001 0.000 0.337 246 Y C 0.355 176.328 175.900 0.122 0.000 0.966 246 Y CA -0.567 57.599 58.100 0.111 0.000 1.136 246 Y CB 1.830 40.283 38.460 -0.012 0.000 1.170 246 Y HN 0.671 nan 8.280 nan 0.000 0.470 247 A N 2.076 125.109 122.820 0.355 0.000 2.319 247 A HA 0.617 4.937 4.320 0.001 0.000 0.310 247 A C 0.617 178.356 177.584 0.258 0.000 1.152 247 A CA -0.437 51.743 52.037 0.239 0.000 0.783 247 A CB 0.384 19.429 19.000 0.076 0.000 1.184 247 A HN 1.300 nan 8.150 nan 0.000 0.474 248 G N 1.588 110.497 108.800 0.181 0.000 2.369 248 G HA2 0.204 4.165 3.960 0.001 0.000 0.286 248 G HA3 0.204 4.165 3.960 0.001 0.000 0.286 248 G C 0.841 175.833 174.900 0.153 0.000 0.938 248 G CA 1.843 47.028 45.100 0.141 0.000 1.271 248 G HN 2.624 nan 8.290 nan 0.000 0.488 249 D N -1.681 118.820 120.400 0.168 0.000 3.076 249 D HA -0.225 4.415 4.640 0.001 0.000 0.218 249 D C 0.497 176.892 176.300 0.159 0.000 1.156 249 D CA 2.186 56.270 54.000 0.141 0.000 0.921 249 D CB -1.794 39.058 40.800 0.087 0.000 1.113 249 D HN 1.086 nan 8.370 nan 0.000 0.418 250 K N 0.149 120.668 120.400 0.199 0.000 2.378 250 K HA 0.638 4.959 4.320 0.001 0.000 0.252 250 K C -2.875 173.684 176.600 -0.068 0.000 0.931 250 K CA -1.653 54.662 56.287 0.047 0.000 0.794 250 K CB 3.297 35.764 32.500 -0.054 0.000 1.181 250 K HN 0.155 nan 8.250 nan 0.000 0.425 251 P HA 0.260 nan 4.420 nan 0.000 0.284 251 P C -1.140 175.714 177.300 -0.744 0.000 1.253 251 P CA -0.255 62.526 63.100 -0.532 0.000 0.800 251 P CB 0.509 32.002 31.700 -0.346 0.000 0.961 252 F N -0.192 119.571 119.950 -0.312 0.000 2.561 252 F HA 0.295 4.822 4.527 -0.000 0.000 0.313 252 F C 0.740 176.430 175.800 -0.183 0.000 1.126 252 F CA -1.012 56.879 58.000 -0.183 0.000 0.918 252 F CB 1.774 40.696 39.000 -0.130 0.000 1.199 252 F HN 0.218 nan 8.300 nan 0.000 0.444 253 E N 2.275 122.487 120.200 0.021 0.000 2.384 253 E HA 0.525 4.876 4.350 0.001 0.000 0.266 253 E C -0.971 175.637 176.600 0.014 0.000 1.012 253 E CA 0.032 56.426 56.400 -0.010 0.000 0.901 253 E CB 0.803 30.495 29.700 -0.013 0.000 0.967 253 E HN 0.682 nan 8.360 nan 0.000 0.435 254 A N 3.631 126.445 122.820 -0.011 0.000 2.401 254 A HA 0.691 5.012 4.320 0.001 0.000 0.310 254 A C -0.848 176.726 177.584 -0.016 0.000 1.075 254 A CA -0.704 51.326 52.037 -0.011 0.000 0.746 254 A CB 1.926 20.917 19.000 -0.016 0.000 1.277 254 A HN 0.588 nan 8.150 nan 0.000 0.425 255 T N 1.299 115.843 114.554 -0.016 0.000 2.848 255 T HA 0.446 4.796 4.350 0.001 0.000 0.285 255 T C -0.409 174.279 174.700 -0.020 0.000 0.995 255 T CA -0.367 61.721 62.100 -0.019 0.000 0.970 255 T CB 1.336 70.196 68.868 -0.014 0.000 0.976 255 T HN 0.515 nan 8.240 nan 0.000 0.441 256 V N 4.510 124.407 119.914 -0.029 0.000 2.450 256 V HA 0.080 4.200 4.120 0.001 0.000 0.281 256 V C 1.451 177.543 176.094 -0.003 0.000 1.019 256 V CA 0.258 62.545 62.300 -0.023 0.000 1.062 256 V CB 0.469 32.252 31.823 -0.065 0.000 0.979 256 V HN 0.888 nan 8.190 nan 0.000 0.477 257 V N 1.456 121.376 119.914 0.010 0.000 3.612 257 V HA 0.405 4.525 4.120 0.001 0.000 0.268 257 V C 0.577 176.688 176.094 0.027 0.000 1.365 257 V CA 0.258 62.566 62.300 0.013 0.000 1.044 257 V CB 0.661 32.484 31.823 0.001 0.000 0.820 257 V HN 0.658 nan 8.190 nan 0.000 0.444 258 S N 0.602 116.329 115.700 0.045 0.000 2.736 258 S HA 0.774 5.245 4.470 0.001 0.000 0.285 258 S C -1.503 173.168 174.600 0.119 0.000 1.163 258 S CA -0.380 57.851 58.200 0.052 0.000 1.025 258 S CB 1.745 64.952 63.200 0.012 0.000 1.030 258 S HN 0.587 nan 8.310 nan 0.000 0.486 259 Y N 1.777 122.055 120.300 -0.036 0.000 2.521 259 Y HA 0.567 5.117 4.550 0.001 0.000 0.332 259 Y C -2.168 173.706 175.900 -0.043 0.000 1.121 259 Y CA -0.499 57.575 58.100 -0.043 0.000 1.037 259 Y CB 1.498 39.934 38.460 -0.039 0.000 1.330 259 Y HN 0.653 nan 8.280 nan 0.000 0.452 260 D N 6.428 126.284 120.400 -0.907 0.000 2.927 260 D HA 0.297 4.938 4.640 0.001 0.000 0.219 260 D C -2.517 173.221 176.300 -0.937 0.000 1.248 260 D CA -1.906 51.642 54.000 -0.753 0.000 0.861 260 D CB 3.358 43.964 40.800 -0.323 0.000 1.677 260 D HN 0.323 nan 8.370 nan 0.000 0.511 261 P HA -0.105 nan 4.420 nan 0.000 0.221 261 P C 1.162 178.325 177.300 -0.228 0.000 1.145 261 P CA 0.963 63.862 63.100 -0.336 0.000 0.795 261 P CB 0.157 31.803 31.700 -0.090 0.000 0.775 262 S N -2.378 113.197 115.700 -0.208 0.000 2.603 262 S HA 0.095 4.566 4.470 0.001 0.000 0.220 262 S C 0.582 175.094 174.600 -0.147 0.000 0.967 262 S CA -0.106 58.015 58.200 -0.133 0.000 0.920 262 S CB -0.615 62.524 63.200 -0.101 0.000 0.773 262 S HN -0.133 nan 8.310 nan 0.000 0.529 263 V N 2.170 121.955 119.914 -0.215 0.000 2.604 263 V HA 0.329 4.450 4.120 0.001 0.000 0.305 263 V C 0.081 176.067 176.094 -0.180 0.000 1.043 263 V CA -0.770 61.418 62.300 -0.188 0.000 0.888 263 V CB 1.999 33.705 31.823 -0.195 0.000 0.995 263 V HN 0.195 nan 8.190 nan 0.000 0.429 264 D N 1.642 121.969 120.400 -0.122 0.000 2.224 264 D HA -0.032 4.609 4.640 0.001 0.000 0.205 264 D C 0.696 176.988 176.300 -0.014 0.000 0.965 264 D CA 1.178 55.145 54.000 -0.056 0.000 0.852 264 D CB 0.538 41.283 40.800 -0.092 0.000 0.947 264 D HN 0.489 nan 8.370 nan 0.000 0.494 265 V N -1.876 118.017 119.914 -0.035 0.000 2.732 265 V HA 0.849 4.970 4.120 0.001 0.000 0.310 265 V C -0.335 175.759 176.094 -0.000 0.000 1.053 265 V CA -1.013 61.292 62.300 0.009 0.000 0.957 265 V CB 1.784 33.617 31.823 0.016 0.000 1.018 265 V HN 0.046 nan 8.190 nan 0.000 0.452 266 A N 4.085 126.926 122.820 0.035 0.000 2.515 266 A HA 0.911 5.232 4.320 0.001 0.000 0.296 266 A C -1.075 176.520 177.584 0.017 0.000 1.094 266 A CA -0.771 51.302 52.037 0.061 0.000 0.718 266 A CB 1.747 20.842 19.000 0.159 0.000 1.307 266 A HN 0.788 nan 8.150 nan 0.000 0.408 267 I N 1.422 122.001 120.570 0.015 0.000 2.404 267 I HA 0.429 4.600 4.170 0.001 0.000 0.293 267 I C -0.627 175.484 176.117 -0.009 0.000 0.992 267 I CA -0.371 60.919 61.300 -0.017 0.000 1.149 267 I CB 1.067 39.054 38.000 -0.022 0.000 1.315 267 I HN 0.513 nan 8.210 nan 0.000 0.446 268 L N 4.701 125.908 121.223 -0.026 0.000 2.329 268 L HA 0.699 5.040 4.340 0.001 0.000 0.279 268 L C 0.414 177.266 176.870 -0.029 0.000 1.014 268 L CA -0.789 54.038 54.840 -0.023 0.000 0.814 268 L CB 1.852 43.897 42.059 -0.023 0.000 1.257 268 L HN 0.675 nan 8.230 nan 0.000 0.424 269 A N 3.216 126.023 122.820 -0.022 0.000 2.320 269 A HA 0.646 4.967 4.320 0.001 0.000 0.287 269 A C -0.352 177.219 177.584 -0.022 0.000 1.181 269 A CA -0.339 51.685 52.037 -0.022 0.000 0.831 269 A CB 0.607 19.598 19.000 -0.014 0.000 1.102 269 A HN 0.455 nan 8.150 nan 0.000 0.513 270 V N 5.314 125.208 119.914 -0.033 0.000 2.380 270 V HA 0.239 4.359 4.120 0.001 0.000 0.268 270 V C -2.609 173.464 176.094 -0.035 0.000 1.008 270 V CA -1.439 60.840 62.300 -0.034 0.000 0.823 270 V CB 1.075 32.850 31.823 -0.079 0.000 1.053 270 V HN 0.748 nan 8.190 nan 0.000 0.446 271 P HA 0.234 nan 4.420 nan 0.000 0.265 271 P C 0.800 178.129 177.300 0.049 0.000 1.193 271 P CA 1.716 64.828 63.100 0.020 0.000 0.765 271 P CB 0.102 31.822 31.700 0.034 0.000 0.823 272 H N -0.795 118.289 119.070 0.023 0.000 2.992 272 H HA -0.190 4.367 4.556 0.001 0.000 0.266 272 H C -0.071 175.224 175.328 -0.056 0.000 1.200 272 H CA 0.318 56.398 56.048 0.054 0.000 1.135 272 H CB -2.368 27.489 29.762 0.159 0.000 1.282 272 H HN 0.474 nan 8.280 nan 0.000 0.351 273 L N 1.451 122.527 121.223 -0.244 0.000 2.385 273 L HA 0.465 4.806 4.340 0.001 0.000 0.281 273 L C -1.023 175.671 176.870 -0.293 0.000 1.106 273 L CA -1.574 52.945 54.840 -0.535 0.000 0.856 273 L CB 1.501 43.283 42.059 -0.461 0.000 1.186 273 L HN 0.175 nan 8.230 nan 0.000 0.453 274 P HA 0.001 nan 4.420 nan 0.000 0.216 274 P C -1.990 175.259 177.300 -0.085 0.000 1.153 274 P CA 0.353 63.391 63.100 -0.105 0.000 0.844 274 P CB -1.108 30.570 31.700 -0.036 0.000 0.787 275 P HA 0.136 nan 4.420 nan 0.000 0.269 275 P C -2.535 174.742 177.300 -0.039 0.000 1.215 275 P CA -1.069 61.998 63.100 -0.055 0.000 0.780 275 P CB -0.459 31.212 31.700 -0.047 0.000 0.898 276 P HA 0.298 nan 4.420 nan 0.000 0.276 276 P C -2.585 174.724 177.300 0.016 0.000 1.252 276 P CA -2.057 61.041 63.100 -0.004 0.000 0.802 276 P CB -0.571 31.129 31.700 -0.001 0.000 1.035 277 P HA 0.193 nan 4.420 nan 0.000 0.275 277 P C -0.193 177.146 177.300 0.065 0.000 1.228 277 P CA 0.088 63.224 63.100 0.060 0.000 0.786 277 P CB 0.636 32.373 31.700 0.063 0.000 0.927 278 L N 1.583 122.865 121.223 0.099 0.000 2.421 278 L HA 0.415 4.756 4.340 0.001 0.000 0.263 278 L C 0.292 177.188 176.870 0.042 0.000 1.122 278 L CA -1.030 53.834 54.840 0.040 0.000 0.804 278 L CB 0.916 42.971 42.059 -0.007 0.000 1.150 278 L HN 0.100 nan 8.230 nan 0.000 0.457 279 V N 1.291 121.200 119.914 -0.008 0.000 2.513 279 V HA 0.336 4.456 4.120 0.001 0.000 0.299 279 V C -0.237 175.857 176.094 0.001 0.000 1.035 279 V CA -0.595 61.740 62.300 0.059 0.000 0.889 279 V CB 1.569 33.429 31.823 0.062 0.000 0.988 279 V HN 0.331 nan 8.190 nan 0.000 0.440 280 F N 2.655 122.651 119.950 0.077 0.000 2.429 280 F HA 0.515 5.044 4.527 0.004 0.000 0.348 280 F C 1.047 176.877 175.800 0.050 0.000 1.109 280 F CA 0.091 58.133 58.000 0.071 0.000 1.232 280 F CB 0.786 39.840 39.000 0.090 0.000 1.157 280 F HN 0.602 nan 8.300 nan 0.000 0.564 281 A N 2.528 125.468 122.820 0.200 0.000 2.462 281 A HA 0.454 4.775 4.320 0.001 0.000 0.243 281 A C 1.054 178.733 177.584 0.158 0.000 1.076 281 A CA 0.169 52.288 52.037 0.137 0.000 0.773 281 A CB 0.080 19.136 19.000 0.094 0.000 1.010 281 A HN 1.013 nan 8.150 nan 0.000 0.493 282 A N 1.722 124.607 122.820 0.108 0.000 1.929 282 A HA 0.146 4.466 4.320 0.001 0.000 0.216 282 A C 0.903 178.537 177.584 0.084 0.000 1.176 282 A CA 1.050 53.140 52.037 0.089 0.000 0.628 282 A CB -0.126 18.912 19.000 0.063 0.000 0.816 282 A HN 0.761 nan 8.150 nan 0.000 0.444 283 E N -0.514 119.736 120.200 0.084 0.000 2.320 283 E HA 0.508 4.859 4.350 0.001 0.000 0.264 283 E C -2.761 173.908 176.600 0.115 0.000 0.923 283 E CA -2.438 54.012 56.400 0.083 0.000 0.796 283 E CB 0.026 29.762 29.700 0.060 0.000 1.262 283 E HN 0.026 nan 8.360 nan 0.000 0.428 284 P HA 0.117 nan 4.420 nan 0.000 0.267 284 P C -0.759 176.637 177.300 0.159 0.000 1.200 284 P CA 0.001 63.229 63.100 0.214 0.000 0.772 284 P CB 0.378 32.188 31.700 0.182 0.000 0.855 285 A N 2.589 125.498 122.820 0.149 0.000 2.425 285 A HA 0.287 4.607 4.320 0.001 0.000 0.242 285 A C 0.297 177.889 177.584 0.014 0.000 1.077 285 A CA 0.263 52.264 52.037 -0.060 0.000 0.781 285 A CB -0.050 18.687 19.000 -0.437 0.000 1.020 285 A HN 0.398 nan 8.150 nan 0.000 0.494 286 K N 0.557 120.946 120.400 -0.019 0.000 2.118 286 K HA 0.492 4.813 4.320 0.001 0.000 0.254 286 K C -0.078 176.520 176.600 -0.003 0.000 0.961 286 K CA -0.221 56.073 56.287 0.012 0.000 0.876 286 K CB 1.091 33.596 32.500 0.009 0.000 1.077 286 K HN 0.682 nan 8.250 nan 0.000 0.440 287 T N 0.906 115.474 114.554 0.022 0.000 2.891 287 T HA 0.238 4.588 4.350 0.001 0.000 0.296 287 T C 1.201 175.898 174.700 -0.005 0.000 1.025 287 T CA 0.892 63.002 62.100 0.016 0.000 1.149 287 T CB -0.046 68.837 68.868 0.025 0.000 1.007 287 T HN 0.779 nan 8.240 nan 0.000 0.528 288 G N 1.633 110.424 108.800 -0.015 0.000 2.179 288 G HA2 -0.095 3.865 3.960 0.001 0.000 0.260 288 G HA3 -0.095 3.865 3.960 0.001 0.000 0.260 288 G C 0.324 175.204 174.900 -0.035 0.000 0.977 288 G CA -0.032 45.055 45.100 -0.022 0.000 0.641 288 G HN 1.368 nan 8.290 nan 0.000 0.533 289 A N 0.457 123.249 122.820 -0.047 0.000 2.511 289 A HA 0.470 4.791 4.320 0.001 0.000 0.242 289 A C 0.345 177.889 177.584 -0.068 0.000 1.069 289 A CA 0.310 52.311 52.037 -0.059 0.000 0.763 289 A CB 0.267 19.221 19.000 -0.077 0.000 1.001 289 A HN 0.288 nan 8.150 nan 0.000 0.498 290 D N 1.085 121.451 120.400 -0.057 0.000 2.417 290 D HA 0.369 5.009 4.640 0.001 0.000 0.250 290 D C 0.353 176.609 176.300 -0.073 0.000 1.166 290 D CA 0.620 54.585 54.000 -0.059 0.000 0.881 290 D CB 0.907 41.680 40.800 -0.046 0.000 1.164 290 D HN 0.548 nan 8.370 nan 0.000 0.467 291 V N -0.521 119.345 119.914 -0.081 0.000 3.181 291 V HA 0.777 4.897 4.120 0.001 0.000 0.308 291 V C -0.618 175.426 176.094 -0.083 0.000 1.214 291 V CA -0.956 61.288 62.300 -0.093 0.000 1.053 291 V CB 2.231 33.977 31.823 -0.128 0.000 1.069 291 V HN 0.171 nan 8.190 nan 0.000 0.441 292 V N 0.848 120.711 119.914 -0.085 0.000 2.638 292 V HA 0.552 4.672 4.120 0.001 0.000 0.306 292 V C -0.256 175.782 176.094 -0.093 0.000 1.052 292 V CA -0.623 61.627 62.300 -0.083 0.000 0.885 292 V CB 1.655 33.437 31.823 -0.067 0.000 0.999 292 V HN 0.804 nan 8.190 nan 0.000 0.424 293 V N 6.049 125.903 119.914 -0.100 0.000 2.461 293 V HA 0.425 4.545 4.120 0.001 0.000 0.275 293 V C -0.110 175.888 176.094 -0.159 0.000 1.047 293 V CA -0.194 62.044 62.300 -0.105 0.000 0.955 293 V CB 1.242 33.013 31.823 -0.088 0.000 0.988 293 V HN 0.638 nan 8.190 nan 0.000 0.471 294 L N 5.271 126.403 121.223 -0.151 0.000 2.341 294 L HA 0.971 5.311 4.340 0.001 0.000 0.278 294 L C 0.532 177.264 176.870 -0.230 0.000 1.005 294 L CA -0.065 54.627 54.840 -0.246 0.000 0.818 294 L CB 1.617 43.673 42.059 -0.005 0.000 1.259 294 L HN 0.828 nan 8.230 nan 0.000 0.418 295 G N 1.138 109.631 108.800 -0.512 0.000 2.348 295 G HA2 0.348 4.309 3.960 0.001 0.000 0.296 295 G HA3 0.348 4.309 3.960 0.001 0.000 0.296 295 G C -2.096 172.462 174.900 -0.570 0.000 1.258 295 G CA -0.421 44.496 45.100 -0.305 0.000 0.868 295 G HN 0.275 nan 8.290 nan 0.000 0.488 296 Y N 1.126 121.407 120.300 -0.032 0.000 2.658 296 Y HA 0.421 4.973 4.550 0.003 0.000 0.362 296 Y C -2.249 173.641 175.900 -0.016 0.000 1.017 296 Y CA -1.741 56.354 58.100 -0.009 0.000 1.134 296 Y CB 1.574 40.070 38.460 0.059 0.000 1.144 296 Y HN 0.150 nan 8.280 nan 0.000 0.655 297 P HA 0.030 nan 4.420 nan 0.000 0.264 297 P C 1.036 178.361 177.300 0.042 0.000 1.183 297 P CA 1.399 64.508 63.100 0.015 0.000 0.763 297 P CB 0.780 32.458 31.700 -0.037 0.000 0.807 298 G N 2.799 111.622 108.800 0.037 0.000 2.180 298 G HA2 -0.203 3.757 3.960 0.001 0.000 0.263 298 G HA3 -0.203 3.757 3.960 0.001 0.000 0.263 298 G C 0.917 175.841 174.900 0.041 0.000 0.989 298 G CA 0.669 45.788 45.100 0.032 0.000 0.692 298 G HN 1.071 nan 8.290 nan 0.000 0.526 299 G N -1.692 107.148 108.800 0.068 0.000 2.168 299 G HA2 0.132 4.093 3.960 0.001 0.000 0.257 299 G HA3 0.132 4.093 3.960 0.001 0.000 0.257 299 G C 1.442 176.373 174.900 0.053 0.000 0.997 299 G CA 1.111 46.243 45.100 0.054 0.000 0.708 299 G HN 1.997 nan 8.290 nan 0.000 0.520 300 G N -0.407 108.449 108.800 0.093 0.000 2.714 300 G HA2 0.510 4.471 3.960 0.001 0.000 0.197 300 G HA3 0.510 4.471 3.960 0.001 0.000 0.197 300 G C 0.319 175.340 174.900 0.200 0.000 1.449 300 G CA -0.192 44.964 45.100 0.093 0.000 1.065 300 G HN 0.333 nan 8.290 nan 0.000 0.575 301 N N -0.649 118.152 118.700 0.168 0.000 2.424 301 N HA 0.164 4.905 4.740 0.001 0.000 0.257 301 N C -0.360 175.268 175.510 0.197 0.000 1.250 301 N CA -0.515 52.681 53.050 0.243 0.000 0.946 301 N CB 0.606 39.183 38.487 0.151 0.000 1.175 301 N HN 0.278 nan 8.380 nan 0.000 0.477 302 F N 0.554 120.491 119.950 -0.022 0.000 2.607 302 F HA 0.008 4.532 4.527 -0.005 0.000 0.374 302 F C 0.176 175.828 175.800 -0.246 0.000 1.104 302 F CA 0.697 58.417 58.000 -0.466 0.000 1.296 302 F CB 0.296 39.102 39.000 -0.323 0.000 1.085 302 F HN 0.166 nan 8.300 nan 0.000 0.584 303 T N 5.654 119.603 114.554 -1.008 0.000 2.971 303 T HA 0.623 4.973 4.350 0.001 0.000 0.304 303 T C -0.922 173.246 174.700 -0.886 0.000 1.038 303 T CA -0.444 61.255 62.100 -0.667 0.000 1.007 303 T CB 1.352 70.020 68.868 -0.334 0.000 1.055 303 T HN 0.803 nan 8.240 nan 0.000 0.451 304 A N 2.624 125.119 122.820 -0.542 0.000 2.276 304 A HA 0.634 4.955 4.320 0.001 0.000 0.300 304 A C 0.305 177.759 177.584 -0.216 0.000 1.235 304 A CA -0.398 51.435 52.037 -0.339 0.000 0.867 304 A CB 0.141 19.070 19.000 -0.117 0.000 1.137 304 A HN 0.694 nan 8.150 nan 0.000 0.527 305 T N 5.988 120.425 114.554 -0.194 0.000 2.770 305 T HA 0.457 4.808 4.350 0.001 0.000 0.297 305 T C -2.636 172.002 174.700 -0.103 0.000 0.997 305 T CA -0.875 61.143 62.100 -0.136 0.000 0.949 305 T CB 0.947 69.736 68.868 -0.133 0.000 0.941 305 T HN 0.414 nan 8.240 nan 0.000 0.457 306 P HA 0.396 nan 4.420 nan 0.000 0.266 306 P C -0.977 176.281 177.300 -0.070 0.000 1.195 306 P CA -0.073 62.986 63.100 -0.069 0.000 0.768 306 P CB 0.537 32.202 31.700 -0.057 0.000 0.838 307 A N 2.844 125.622 122.820 -0.069 0.000 2.594 307 A HA 0.823 5.144 4.320 0.001 0.000 0.291 307 A C -1.158 176.385 177.584 -0.068 0.000 1.105 307 A CA -0.639 51.356 52.037 -0.070 0.000 0.694 307 A CB 1.749 20.704 19.000 -0.075 0.000 1.291 307 A HN 0.494 nan 8.150 nan 0.000 0.410 308 R N 0.996 121.456 120.500 -0.067 0.000 2.621 308 R HA 0.503 4.844 4.340 0.001 0.000 0.284 308 R C -1.223 175.037 176.300 -0.066 0.000 0.998 308 R CA -0.799 55.263 56.100 -0.064 0.000 0.895 308 R CB 1.019 31.289 30.300 -0.050 0.000 1.195 308 R HN 0.651 nan 8.270 nan 0.000 0.450 309 I N 5.197 125.718 120.570 -0.081 0.000 2.598 309 I HA -0.002 4.168 4.170 0.001 0.000 0.284 309 I C 1.432 177.538 176.117 -0.018 0.000 1.140 309 I CA 0.711 61.968 61.300 -0.073 0.000 1.420 309 I CB 0.734 38.658 38.000 -0.128 0.000 1.387 309 I HN 0.745 nan 8.210 nan 0.000 0.553 310 R N 3.799 124.308 120.500 0.015 0.000 2.055 310 R HA 0.190 4.531 4.340 0.001 0.000 0.221 310 R C 0.375 176.712 176.300 0.061 0.000 1.154 310 R CA 0.495 56.610 56.100 0.026 0.000 0.975 310 R CB 0.410 30.721 30.300 0.019 0.000 0.869 310 R HN 0.657 nan 8.270 nan 0.000 0.437 311 E N -1.068 119.201 120.200 0.115 0.000 2.388 311 E HA 0.376 4.727 4.350 0.001 0.000 0.281 311 E C -2.022 174.712 176.600 0.224 0.000 1.046 311 E CA -0.500 55.983 56.400 0.139 0.000 0.825 311 E CB 1.935 31.695 29.700 0.100 0.000 1.243 311 E HN 0.209 nan 8.360 nan 0.000 0.438 312 A N 3.679 126.619 122.820 0.200 0.000 2.289 312 A HA 0.700 5.021 4.320 0.001 0.000 0.298 312 A C -0.200 177.421 177.584 0.063 0.000 1.208 312 A CA -0.415 51.694 52.037 0.120 0.000 0.845 312 A CB -0.191 18.857 19.000 0.079 0.000 1.125 312 A HN 0.491 nan 8.150 nan 0.000 0.517 313 I N -0.855 119.741 120.570 0.044 0.000 3.074 313 I HA 0.678 4.848 4.170 0.001 0.000 0.310 313 I C -0.254 175.869 176.117 0.011 0.000 1.153 313 I CA -1.242 60.084 61.300 0.044 0.000 0.993 313 I CB 2.090 40.141 38.000 0.085 0.000 1.237 313 I HN 0.571 nan 8.210 nan 0.000 0.443 314 R N 2.827 123.330 120.500 0.005 0.000 2.204 314 R HA 0.467 4.808 4.340 0.001 0.000 0.341 314 R C -1.317 174.976 176.300 -0.013 0.000 1.035 314 R CA -0.727 55.365 56.100 -0.013 0.000 0.887 314 R CB 0.882 31.173 30.300 -0.014 0.000 1.114 314 R HN 0.681 nan 8.270 nan 0.000 0.473 315 L N 3.881 125.087 121.223 -0.028 0.000 2.283 315 L HA 0.294 4.634 4.340 0.001 0.000 0.287 315 L C -1.067 175.766 176.870 -0.061 0.000 1.073 315 L CA 0.592 55.394 54.840 -0.063 0.000 0.822 315 L CB 1.303 43.284 42.059 -0.131 0.000 1.186 315 L HN 0.509 nan 8.230 nan 0.000 0.436 316 S N 3.126 118.795 115.700 -0.050 0.000 2.503 316 S HA 0.899 5.370 4.470 0.001 0.000 0.301 316 S C 0.124 174.698 174.600 -0.044 0.000 1.087 316 S CA -0.363 57.812 58.200 -0.041 0.000 1.042 316 S CB 1.694 64.877 63.200 -0.028 0.000 1.043 316 S HN 0.877 nan 8.310 nan 0.000 0.489 317 G N 1.547 110.322 108.800 -0.042 0.000 2.735 317 G HA2 0.760 4.721 3.960 0.001 0.000 0.301 317 G HA3 0.760 4.721 3.960 0.001 0.000 0.301 317 G C -2.884 171.991 174.900 -0.042 0.000 1.279 317 G CA -1.609 43.466 45.100 -0.041 0.000 1.019 317 G HN 0.507 nan 8.290 nan 0.000 0.497 318 P HA 0.174 nan 4.420 nan 0.000 0.272 318 P C -1.008 176.244 177.300 -0.080 0.000 1.223 318 P CA -0.258 62.800 63.100 -0.070 0.000 0.784 318 P CB 1.074 32.725 31.700 -0.083 0.000 0.923 319 D N 2.216 122.554 120.400 -0.104 0.000 2.383 319 D HA 0.079 4.719 4.640 0.001 0.000 0.245 319 D C -0.182 175.993 176.300 -0.207 0.000 1.263 319 D CA -0.213 53.726 54.000 -0.101 0.000 0.936 319 D CB -0.424 40.343 40.800 -0.054 0.000 1.053 319 D HN 0.044 nan 8.370 nan 0.000 0.507 320 I N 5.152 125.650 120.570 -0.119 0.000 2.363 320 I HA 0.045 4.215 4.170 0.001 0.000 0.292 320 I C 0.327 176.439 176.117 -0.008 0.000 1.075 320 I CA -0.601 60.627 61.300 -0.119 0.000 1.333 320 I CB -0.711 37.261 38.000 -0.048 0.000 1.415 320 I HN 0.316 nan 8.210 nan 0.000 0.502 321 Y N 4.695 124.997 120.300 0.002 0.000 2.729 321 Y HA 0.160 4.711 4.550 0.001 0.000 0.331 321 Y C 1.705 177.607 175.900 0.003 0.000 1.208 321 Y CA 0.357 58.457 58.100 0.001 0.000 1.521 321 Y CB 0.378 38.839 38.460 0.001 0.000 1.233 321 Y HN 0.900 nan 8.280 nan 0.000 0.539 322 G N 2.262 111.165 108.800 0.171 0.000 2.205 322 G HA2 -0.320 3.641 3.960 0.001 0.000 0.261 322 G HA3 -0.320 3.641 3.960 0.001 0.000 0.261 322 G C -0.098 174.842 174.900 0.066 0.000 0.980 322 G CA 0.081 45.234 45.100 0.089 0.000 0.632 322 G HN 0.648 nan 8.290 nan 0.000 0.533 323 D N 1.348 121.788 120.400 0.067 0.000 2.371 323 D HA 0.335 4.976 4.640 0.001 0.000 0.256 323 D C 0.423 176.746 176.300 0.037 0.000 1.193 323 D CA -1.260 52.769 54.000 0.048 0.000 0.881 323 D CB 1.282 42.104 40.800 0.038 0.000 1.143 323 D HN 0.185 nan 8.370 nan 0.000 0.473 324 P HA -0.149 nan 4.420 nan 0.000 0.214 324 P C -0.037 177.266 177.300 0.004 0.000 1.163 324 P CA 0.763 63.870 63.100 0.011 0.000 0.889 324 P CB 0.066 31.773 31.700 0.012 0.000 0.790 325 E N 1.459 121.678 120.200 0.031 0.000 2.696 325 E HA -0.056 4.295 4.350 0.001 0.000 0.270 325 E C -1.781 174.819 176.600 0.000 0.000 0.958 325 E CA -0.486 55.933 56.400 0.033 0.000 0.964 325 E CB -0.862 28.877 29.700 0.066 0.000 0.948 325 E HN 0.347 nan 8.360 nan 0.000 0.472 326 P HA -0.054 nan 4.420 nan 0.000 0.268 326 P C 0.845 178.129 177.300 -0.027 0.000 1.205 326 P CA 0.048 63.126 63.100 -0.037 0.000 0.771 326 P CB 0.813 32.472 31.700 -0.068 0.000 0.858 327 V N 2.342 122.241 119.914 -0.025 0.000 2.548 327 V HA -0.044 4.077 4.120 0.001 0.000 0.249 327 V C 0.590 176.664 176.094 -0.034 0.000 1.055 327 V CA 2.042 64.328 62.300 -0.024 0.000 1.065 327 V CB -0.288 31.524 31.823 -0.018 0.000 0.681 327 V HN 0.627 nan 8.190 nan 0.000 0.462 328 T N 1.455 115.984 114.554 -0.041 0.000 2.886 328 T HA 0.654 5.005 4.350 0.001 0.000 0.292 328 T C -0.806 173.854 174.700 -0.066 0.000 1.012 328 T CA -0.479 61.593 62.100 -0.047 0.000 0.982 328 T CB 1.927 70.771 68.868 -0.039 0.000 1.018 328 T HN 0.334 nan 8.240 nan 0.000 0.451 329 R N 1.443 121.899 120.500 -0.072 0.000 2.673 329 R HA 0.430 4.771 4.340 0.001 0.000 0.281 329 R C -1.588 174.664 176.300 -0.080 0.000 0.991 329 R CA -1.022 55.017 56.100 -0.102 0.000 0.896 329 R CB 1.656 31.863 30.300 -0.155 0.000 1.201 329 R HN 0.476 nan 8.270 nan 0.000 0.457 330 D N 2.411 122.754 120.400 -0.096 0.000 2.317 330 D HA 0.268 4.909 4.640 0.001 0.000 0.252 330 D C -0.290 175.944 176.300 -0.111 0.000 1.174 330 D CA 0.033 53.974 54.000 -0.099 0.000 0.866 330 D CB 1.520 42.251 40.800 -0.116 0.000 1.127 330 D HN 0.263 nan 8.370 nan 0.000 0.467 331 V N 0.243 120.116 119.914 -0.068 0.000 3.102 331 V HA 0.590 4.711 4.120 0.001 0.000 0.312 331 V C -1.216 174.842 176.094 -0.059 0.000 1.135 331 V CA -0.966 61.347 62.300 0.021 0.000 1.022 331 V CB 1.440 33.441 31.823 0.297 0.000 1.056 331 V HN 0.246 nan 8.190 nan 0.000 0.436 332 Y N 1.005 121.433 120.300 0.212 0.000 2.323 332 Y HA 0.638 5.189 4.550 0.003 0.000 0.331 332 Y C 1.188 177.208 175.900 0.199 0.000 1.092 332 Y CA -0.213 57.985 58.100 0.164 0.000 1.150 332 Y CB 1.569 40.099 38.460 0.116 0.000 1.200 332 Y HN 0.897 nan 8.280 nan 0.000 0.472 333 T N 2.738 117.474 114.554 0.304 0.000 2.817 333 T HA 0.688 5.039 4.350 0.001 0.000 0.293 333 T C -0.319 174.421 174.700 0.067 0.000 0.964 333 T CA -0.705 61.473 62.100 0.130 0.000 1.085 333 T CB 0.180 69.097 68.868 0.081 0.000 0.921 333 T HN 0.566 nan 8.240 nan 0.000 0.502 334 I N -0.282 120.269 120.570 -0.030 0.000 2.646 334 I HA 0.637 4.808 4.170 0.001 0.000 0.299 334 I C -0.120 175.944 176.117 -0.088 0.000 1.036 334 I CA -1.676 59.597 61.300 -0.044 0.000 1.074 334 I CB 2.164 40.142 38.000 -0.038 0.000 1.258 334 I HN 0.571 nan 8.210 nan 0.000 0.430 335 R N 4.445 124.902 120.500 -0.071 0.000 2.242 335 R HA 0.755 5.096 4.340 0.001 0.000 0.334 335 R C -0.865 175.389 176.300 -0.076 0.000 1.071 335 R CA 0.158 56.213 56.100 -0.075 0.000 0.922 335 R CB 0.479 30.744 30.300 -0.057 0.000 1.023 335 R HN 0.997 nan 8.270 nan 0.000 0.458 336 A N 3.643 126.411 122.820 -0.087 0.000 2.569 336 A HA 0.222 4.543 4.320 0.001 0.000 0.292 336 A C -1.823 175.709 177.584 -0.086 0.000 1.032 336 A CA -0.953 51.035 52.037 -0.081 0.000 0.669 336 A CB 1.375 20.327 19.000 -0.081 0.000 1.290 336 A HN 0.693 nan 8.150 nan 0.000 0.422 337 D N 1.801 122.155 120.400 -0.077 0.000 2.499 337 D HA 0.400 5.041 4.640 0.001 0.000 0.225 337 D C -0.098 176.158 176.300 -0.073 0.000 1.124 337 D CA 0.207 54.163 54.000 -0.073 0.000 0.938 337 D CB 1.313 42.076 40.800 -0.062 0.000 1.014 337 D HN 0.275 nan 8.370 nan 0.000 0.517 338 V N 1.846 121.713 119.914 -0.077 0.000 2.953 338 V HA 0.247 4.368 4.120 0.001 0.000 0.304 338 V C 0.520 176.583 176.094 -0.052 0.000 1.073 338 V CA -0.240 62.020 62.300 -0.066 0.000 1.064 338 V CB 1.922 33.705 31.823 -0.067 0.000 1.047 338 V HN 0.404 nan 8.190 nan 0.000 0.478 339 E N 0.057 120.235 120.200 -0.036 0.000 2.393 339 E HA 0.296 4.647 4.350 0.001 0.000 0.273 339 E C 0.338 176.939 176.600 0.002 0.000 0.918 339 E CA -0.583 55.804 56.400 -0.020 0.000 0.773 339 E CB 1.954 31.641 29.700 -0.021 0.000 1.275 339 E HN 0.620 nan 8.360 nan 0.000 0.451 340 Q N 1.504 121.311 119.800 0.011 0.000 2.197 340 Q HA -0.163 4.178 4.340 0.001 0.000 0.207 340 Q C 1.471 177.506 176.000 0.058 0.000 0.984 340 Q CA 2.036 57.858 55.803 0.032 0.000 0.869 340 Q CB -0.269 28.486 28.738 0.027 0.000 0.906 340 Q HN 0.818 nan 8.270 nan 0.000 0.426 341 G N 0.405 109.238 108.800 0.055 0.000 2.479 341 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 341 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 341 G C 0.867 175.835 174.900 0.113 0.000 1.115 341 G CA 0.961 46.114 45.100 0.087 0.000 0.757 341 G HN 0.400 nan 8.290 nan 0.000 0.560 342 D N 0.125 120.569 120.400 0.073 0.000 2.363 342 D HA 0.026 4.667 4.640 0.001 0.000 0.220 342 D C 1.337 177.712 176.300 0.124 0.000 0.994 342 D CA 0.185 54.228 54.000 0.073 0.000 0.890 342 D CB 0.105 40.914 40.800 0.014 0.000 0.906 342 D HN 0.198 nan 8.370 nan 0.000 0.530 343 S N -0.636 115.144 115.700 0.133 0.000 2.546 343 S HA 0.262 4.733 4.470 0.001 0.000 0.290 343 S C 1.435 176.164 174.600 0.215 0.000 1.290 343 S CA 0.891 59.196 58.200 0.174 0.000 1.069 343 S CB 0.350 63.648 63.200 0.164 0.000 0.846 343 S HN 0.474 nan 8.310 nan 0.000 0.495 344 G N 3.238 112.193 108.800 0.259 0.000 2.217 344 G HA2 -0.176 3.785 3.960 0.001 0.000 0.246 344 G HA3 -0.176 3.785 3.960 0.001 0.000 0.246 344 G C 0.496 175.624 174.900 0.381 0.000 0.990 344 G CA 0.056 45.330 45.100 0.291 0.000 0.627 344 G HN 1.259 nan 8.290 nan 0.000 0.522 345 G N 0.860 109.842 108.800 0.303 0.000 2.503 345 G HA2 0.606 4.567 3.960 0.001 0.000 0.257 345 G HA3 0.606 4.567 3.960 0.001 0.000 0.257 345 G C -1.965 173.011 174.900 0.126 0.000 1.214 345 G CA -0.404 44.849 45.100 0.256 0.000 0.839 345 G HN 0.294 nan 8.290 nan 0.000 0.559 346 P HA 0.222 nan 4.420 nan 0.000 0.284 346 P C -0.657 176.525 177.300 -0.197 0.000 1.253 346 P CA -0.657 62.184 63.100 -0.431 0.000 0.800 346 P CB 1.768 32.900 31.700 -0.947 0.000 0.961 347 L N 4.968 126.114 121.223 -0.128 0.000 2.265 347 L HA 0.397 4.738 4.340 0.001 0.000 0.288 347 L C 0.029 176.810 176.870 -0.150 0.000 1.058 347 L CA -0.522 54.263 54.840 -0.092 0.000 0.809 347 L CB -0.227 41.825 42.059 -0.011 0.000 1.179 347 L HN 0.282 nan 8.230 nan 0.000 0.429 348 I N 1.171 121.653 120.570 -0.147 0.000 2.525 348 I HA 0.634 4.804 4.170 0.001 0.000 0.301 348 I C -0.488 175.561 176.117 -0.112 0.000 0.992 348 I CA -0.861 60.350 61.300 -0.147 0.000 1.162 348 I CB 1.579 39.493 38.000 -0.142 0.000 1.332 348 I HN 0.633 nan 8.210 nan 0.000 0.458 349 D N 4.670 125.010 120.400 -0.100 0.000 2.433 349 D HA 0.193 4.834 4.640 0.001 0.000 0.255 349 D C 0.737 176.998 176.300 -0.064 0.000 1.226 349 D CA -0.554 53.397 54.000 -0.081 0.000 1.015 349 D CB 0.877 41.638 40.800 -0.066 0.000 1.091 349 D HN 0.652 nan 8.370 nan 0.000 0.527 350 L N -0.441 120.751 121.223 -0.052 0.000 2.465 350 L HA -0.030 4.311 4.340 0.001 0.000 0.224 350 L C 1.469 178.319 176.870 -0.033 0.000 1.145 350 L CA 0.438 55.254 54.840 -0.040 0.000 0.834 350 L CB -0.607 41.431 42.059 -0.035 0.000 0.944 350 L HN 0.373 nan 8.230 nan 0.000 0.451 351 N N 0.701 119.381 118.700 -0.033 0.000 2.494 351 N HA -0.049 4.692 4.740 0.001 0.000 0.182 351 N C 1.469 176.960 175.510 -0.032 0.000 1.076 351 N CA 1.092 54.126 53.050 -0.026 0.000 0.908 351 N CB 0.364 38.840 38.487 -0.019 0.000 0.967 351 N HN 0.427 nan 8.380 nan 0.000 0.449 352 G N 0.905 109.678 108.800 -0.046 0.000 2.132 352 G HA2 -0.247 3.714 3.960 0.001 0.000 0.234 352 G HA3 -0.247 3.714 3.960 0.001 0.000 0.234 352 G C -0.140 174.713 174.900 -0.078 0.000 0.989 352 G CA -0.217 44.848 45.100 -0.058 0.000 0.676 352 G HN 0.350 nan 8.290 nan 0.000 0.522 353 Q N -0.590 119.164 119.800 -0.075 0.000 2.227 353 Q HA 0.590 4.931 4.340 0.001 0.000 0.245 353 Q C 0.093 175.999 176.000 -0.156 0.000 0.926 353 Q CA -0.758 54.990 55.803 -0.091 0.000 0.895 353 Q CB 2.374 31.093 28.738 -0.032 0.000 1.230 353 Q HN 0.152 nan 8.270 nan 0.000 0.450 354 V N 3.471 123.227 119.914 -0.264 0.000 2.406 354 V HA 0.049 4.170 4.120 0.001 0.000 0.272 354 V C 0.976 176.979 176.094 -0.151 0.000 1.043 354 V CA 0.150 62.202 62.300 -0.413 0.000 0.915 354 V CB 0.752 31.988 31.823 -0.978 0.000 0.988 354 V HN 0.750 nan 8.190 nan 0.000 0.466 355 L N 3.964 125.160 121.223 -0.046 0.000 2.307 355 L HA 0.433 4.774 4.340 0.001 0.000 0.211 355 L C 1.150 178.214 176.870 0.324 0.000 1.099 355 L CA 1.093 56.014 54.840 0.136 0.000 0.816 355 L CB 0.057 42.114 42.059 -0.002 0.000 0.952 355 L HN 0.868 nan 8.230 nan 0.000 0.455 356 G N -1.265 107.676 108.800 0.234 0.000 2.321 356 G HA2 0.378 4.339 3.960 0.001 0.000 0.296 356 G HA3 0.378 4.339 3.960 0.001 0.000 0.296 356 G C -1.973 173.083 174.900 0.261 0.000 1.287 356 G CA -0.554 44.755 45.100 0.349 0.000 0.846 356 G HN -0.330 nan 8.290 nan 0.000 0.508 357 V N 0.402 120.512 119.914 0.328 0.000 2.487 357 V HA 0.519 4.639 4.120 0.001 0.000 0.298 357 V C 0.407 176.718 176.094 0.361 0.000 1.028 357 V CA -0.777 61.728 62.300 0.341 0.000 0.860 357 V CB 1.487 33.553 31.823 0.405 0.000 0.991 357 V HN 0.711 nan 8.190 nan 0.000 0.427 358 V N 6.053 126.145 119.914 0.297 0.000 2.529 358 V HA 0.078 4.198 4.120 0.001 0.000 0.292 358 V C 0.635 176.958 176.094 0.382 0.000 1.028 358 V CA 0.728 63.199 62.300 0.286 0.000 1.074 358 V CB 0.132 32.050 31.823 0.159 0.000 0.958 358 V HN 0.987 nan 8.190 nan 0.000 0.481 359 F N 2.082 122.134 119.950 0.170 0.000 2.925 359 F HA 0.766 5.294 4.527 0.001 0.000 0.355 359 F C 0.472 176.366 175.800 0.157 0.000 1.073 359 F CA 0.082 58.180 58.000 0.163 0.000 1.127 359 F CB 0.139 39.233 39.000 0.157 0.000 1.123 359 F HN 0.628 nan 8.300 nan 0.000 0.551 360 G N 0.530 109.089 108.800 -0.402 0.000 2.428 360 G HA2 0.683 4.643 3.960 0.001 0.000 0.304 360 G HA3 0.683 4.643 3.960 0.001 0.000 0.304 360 G C -2.148 172.685 174.900 -0.111 0.000 1.303 360 G CA -0.305 44.632 45.100 -0.271 0.000 0.825 360 G HN 0.768 nan 8.290 nan 0.000 0.484 361 A N -1.362 121.458 122.820 0.000 0.000 2.574 361 A HA 0.970 5.291 4.320 0.001 0.000 0.297 361 A C 0.065 177.632 177.584 -0.029 0.000 1.062 361 A CA 0.321 52.279 52.037 -0.131 0.000 0.686 361 A CB 1.161 20.093 19.000 -0.114 0.000 1.285 361 A HN 2.466 nan 8.150 nan 0.000 0.403 362 A N 0.563 123.225 122.820 -0.264 0.000 2.445 362 A HA 0.607 4.928 4.320 0.001 0.000 0.242 362 A C 0.903 178.488 177.584 0.001 0.000 1.075 362 A CA 0.544 52.567 52.037 -0.024 0.000 0.777 362 A CB -0.585 18.315 19.000 -0.167 0.000 1.013 362 A HN 2.415 nan 8.150 nan 0.000 0.493 367 E N 0.269 120.418 120.200 -0.084 0.000 2.389 367 E HA -0.175 4.176 4.350 0.001 0.000 0.243 367 E C -0.744 175.780 176.600 -0.126 0.000 1.154 367 E CA 1.158 57.503 56.400 -0.091 0.000 0.723 367 E CB -1.437 28.221 29.700 -0.069 0.000 1.261 367 E HN 0.539 nan 8.360 nan 0.000 0.390 368 T N -0.066 114.379 114.554 -0.182 0.000 2.890 368 T HA 0.579 4.930 4.350 0.001 0.000 0.295 368 T C 0.037 174.489 174.700 -0.414 0.000 0.993 368 T CA -0.082 61.850 62.100 -0.280 0.000 0.979 368 T CB 1.619 70.299 68.868 -0.314 0.000 0.967 368 T HN 0.313 nan 8.240 nan 0.000 0.441 369 G N 1.604 110.188 108.800 -0.359 0.000 2.437 369 G HA2 0.692 4.653 3.960 0.001 0.000 0.319 369 G HA3 0.692 4.653 3.960 0.001 0.000 0.319 369 G C -1.238 173.396 174.900 -0.445 0.000 1.158 369 G CA -0.489 44.402 45.100 -0.348 0.000 0.899 369 G HN 0.506 nan 8.290 nan 0.000 0.502 370 F N 0.093 119.966 119.950 -0.128 0.000 2.458 370 F HA 0.565 5.093 4.527 0.002 0.000 0.336 370 F C 0.040 175.866 175.800 0.043 0.000 1.114 370 F CA -0.875 57.057 58.000 -0.113 0.000 0.987 370 F CB 2.611 41.347 39.000 -0.440 0.000 1.130 370 F HN 0.175 nan 8.300 nan 0.000 0.458 371 V N 4.654 124.886 119.914 0.530 0.000 2.525 371 V HA 0.334 4.455 4.120 0.001 0.000 0.299 371 V C -0.223 176.181 176.094 0.516 0.000 1.034 371 V CA -0.999 61.625 62.300 0.540 0.000 0.863 371 V CB 1.905 33.972 31.823 0.407 0.000 0.999 371 V HN 0.528 nan 8.190 nan 0.000 0.423 372 L N 4.534 125.994 121.223 0.395 0.000 2.499 372 L HA 0.231 4.572 4.340 0.001 0.000 0.273 372 L C 1.264 178.205 176.870 0.119 0.000 1.195 372 L CA 0.197 55.083 54.840 0.076 0.000 0.882 372 L CB 0.457 42.464 42.059 -0.087 0.000 1.133 372 L HN 0.865 nan 8.230 nan 0.000 0.483 373 T N -0.029 114.498 114.554 -0.043 0.000 2.748 373 T HA 0.253 4.604 4.350 0.001 0.000 0.304 373 T C 1.296 176.045 174.700 0.081 0.000 1.041 373 T CA -0.202 61.855 62.100 -0.071 0.000 1.033 373 T CB 1.298 69.974 68.868 -0.320 0.000 0.995 373 T HN 0.650 nan 8.240 nan 0.000 0.536 374 A N 1.322 124.247 122.820 0.175 0.000 1.940 374 A HA 0.111 4.432 4.320 0.001 0.000 0.219 374 A C 2.505 180.066 177.584 -0.037 0.000 1.176 374 A CA 1.869 53.989 52.037 0.139 0.000 0.631 374 A CB -1.695 17.452 19.000 0.246 0.000 0.814 374 A HN 1.112 nan 8.150 nan 0.000 0.446 375 G N -0.541 108.242 108.800 -0.027 0.000 2.408 375 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 375 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 375 G C 1.448 176.298 174.900 -0.084 0.000 1.150 375 G CA 1.322 46.386 45.100 -0.061 0.000 0.776 375 G HN 0.580 nan 8.290 nan 0.000 0.542 376 E N 0.428 120.577 120.200 -0.086 0.000 2.051 376 E HA -0.094 4.256 4.350 0.001 0.000 0.192 376 E C 2.613 179.150 176.600 -0.106 0.000 0.991 376 E CA 1.113 57.451 56.400 -0.102 0.000 0.799 376 E CB -0.493 29.134 29.700 -0.121 0.000 0.748 376 E HN 0.175 nan 8.360 nan 0.000 0.449 377 V N 1.134 120.993 119.914 -0.092 0.000 2.287 377 V HA -0.305 3.815 4.120 0.001 0.000 0.248 377 V C 2.434 178.429 176.094 -0.165 0.000 1.053 377 V CA 1.931 64.166 62.300 -0.108 0.000 1.027 377 V CB -1.181 30.598 31.823 -0.072 0.000 0.646 377 V HN 0.479 nan 8.190 nan 0.000 0.447 378 A N 0.615 123.315 122.820 -0.200 0.000 1.884 378 A HA -0.213 4.107 4.320 0.001 0.000 0.219 378 A C 2.441 179.952 177.584 -0.122 0.000 1.197 378 A CA 2.394 54.324 52.037 -0.178 0.000 0.637 378 A CB -1.414 17.495 19.000 -0.153 0.000 0.827 378 A HN 0.558 nan 8.150 nan 0.000 0.450 379 G N -1.396 107.341 108.800 -0.104 0.000 2.418 379 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 379 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 379 G C 1.624 176.470 174.900 -0.089 0.000 1.158 379 G CA 0.965 46.013 45.100 -0.087 0.000 0.771 379 G HN 0.651 nan 8.290 nan 0.000 0.545 380 Q N -0.342 119.398 119.800 -0.099 0.000 2.119 380 Q HA 0.091 4.432 4.340 0.001 0.000 0.201 380 Q C 2.677 178.622 176.000 -0.092 0.000 0.972 380 Q CA 0.624 56.367 55.803 -0.099 0.000 0.847 380 Q CB -0.215 28.459 28.738 -0.107 0.000 0.903 380 Q HN 0.427 nan 8.270 nan 0.000 0.433 381 L N 0.167 121.334 121.223 -0.093 0.000 2.083 381 L HA -0.203 4.138 4.340 0.001 0.000 0.209 381 L C 2.495 179.323 176.870 -0.071 0.000 1.083 381 L CA 0.978 55.768 54.840 -0.083 0.000 0.752 381 L CB -0.582 41.418 42.059 -0.098 0.000 0.899 381 L HN 0.223 nan 8.230 nan 0.000 0.433 382 A N -0.319 122.457 122.820 -0.072 0.000 1.902 382 A HA -0.197 4.123 4.320 0.001 0.000 0.217 382 A C 2.327 179.877 177.584 -0.056 0.000 1.181 382 A CA 1.398 53.399 52.037 -0.059 0.000 0.623 382 A CB -0.322 18.643 19.000 -0.058 0.000 0.818 382 A HN 0.229 nan 8.150 nan 0.000 0.443 383 K N -0.105 120.256 120.400 -0.065 0.000 2.103 383 K HA -0.145 4.175 4.320 0.001 0.000 0.207 383 K C 1.679 178.239 176.600 -0.066 0.000 1.048 383 K CA 1.787 58.034 56.287 -0.067 0.000 0.930 383 K CB -0.430 32.022 32.500 -0.080 0.000 0.716 383 K HN 0.846 nan 8.250 nan 0.000 0.444 384 I N -3.510 117.019 120.570 -0.068 0.000 3.883 384 I HA 0.253 4.424 4.170 0.001 0.000 0.326 384 I C 0.713 176.807 176.117 -0.038 0.000 1.283 384 I CA 0.380 61.644 61.300 -0.061 0.000 1.161 384 I CB 0.151 38.108 38.000 -0.072 0.000 1.012 384 I HN 0.124 nan 8.210 nan 0.000 0.421 385 G N 1.762 110.539 108.800 -0.038 0.000 2.160 385 G HA2 -0.167 3.793 3.960 0.001 0.000 0.244 385 G HA3 -0.167 3.793 3.960 0.001 0.000 0.244 385 G C 0.264 175.148 174.900 -0.026 0.000 1.022 385 G CA 0.121 45.204 45.100 -0.029 0.000 0.741 385 G HN 0.905 nan 8.290 nan 0.000 0.508 386 A N 0.000 122.800 122.820 -0.033 0.000 2.254 386 A HA 0.000 4.321 4.320 0.001 0.000 0.244 386 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 386 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 386 A HN 0.000 nan 8.150 nan 0.000 0.486