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_A DATA FIRST_RESID 182 DATA SEQUENCE IPVASPDPAL VNNPVVAATE PSVVKIRSLX XXXXXXLEGT GFVISPDRVM DATA SEQUENCE TNAHVVAGSN NVTVYAGDKP FEATVVSYDP SVDVAILAVP HLPPPPLVFA DATA SEQUENCE AEPAKTGADV VVLGYPGGGN FTATPARIRE AIRLSGPDIY GDPEPVTRDV DATA SEQUENCE YTIRADVEQG DSGGPLIDLN GQVLGVVFGA AIDDAETGFV 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 0.004 0.000 1.063 182 I CA 0.000 61.309 61.300 0.015 0.000 1.566 182 I CB 0.000 38.012 38.000 0.021 0.000 1.214 183 P HA 0.433 nan 4.420 nan 0.000 0.281 183 P C -0.625 176.671 177.300 -0.006 0.000 1.252 183 P CA -0.176 62.920 63.100 -0.006 0.000 0.778 183 P CB 1.585 33.282 31.700 -0.005 0.000 0.895 184 V N -0.385 119.522 119.914 -0.013 0.000 3.126 184 V HA 0.883 5.003 4.120 -0.000 0.000 0.314 184 V C 0.068 176.152 176.094 -0.018 0.000 1.138 184 V CA -1.512 60.780 62.300 -0.014 0.000 1.034 184 V CB 1.189 33.003 31.823 -0.016 0.000 1.075 184 V HN 0.689 nan 8.190 nan 0.000 0.442 185 A N 1.851 124.660 122.820 -0.018 0.000 2.492 185 A HA 0.518 4.838 4.320 -0.000 0.000 0.236 185 A C 0.875 178.444 177.584 -0.025 0.000 1.078 185 A CA 0.514 52.539 52.037 -0.020 0.000 0.773 185 A CB -0.449 18.540 19.000 -0.018 0.000 1.023 185 A HN 1.939 nan 8.150 nan 0.000 0.504 186 S N 1.732 117.417 115.700 -0.025 0.000 2.568 186 S HA 0.360 4.830 4.470 -0.000 0.000 0.282 186 S C -2.490 172.091 174.600 -0.032 0.000 1.338 186 S CA -0.879 57.304 58.200 -0.029 0.000 1.045 186 S CB -0.314 62.870 63.200 -0.026 0.000 0.873 186 S HN 0.546 nan 8.310 nan 0.000 0.516 187 P HA 0.162 nan 4.420 nan 0.000 0.269 187 P C -0.571 176.707 177.300 -0.037 0.000 1.215 187 P CA -0.228 62.847 63.100 -0.041 0.000 0.780 187 P CB 0.295 31.966 31.700 -0.049 0.000 0.898 188 D N 2.874 123.253 120.400 -0.036 0.000 2.338 188 D HA 0.071 4.711 4.640 -0.000 0.000 0.255 188 D C -1.545 174.735 176.300 -0.032 0.000 1.237 188 D CA -1.971 52.010 54.000 -0.031 0.000 0.883 188 D CB 0.352 41.135 40.800 -0.030 0.000 1.087 188 D HN 0.110 nan 8.370 nan 0.000 0.485 189 P HA -0.091 nan 4.420 nan 0.000 0.219 189 P C 0.877 178.161 177.300 -0.027 0.000 1.146 189 P CA 0.931 64.013 63.100 -0.030 0.000 0.808 189 P CB 0.196 31.881 31.700 -0.025 0.000 0.779 190 A N -0.762 122.044 122.820 -0.023 0.000 2.125 190 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 190 A C 2.048 179.619 177.584 -0.021 0.000 1.156 190 A CA 0.954 52.980 52.037 -0.019 0.000 0.671 190 A CB -1.553 17.437 19.000 -0.017 0.000 0.794 190 A HN 0.155 nan 8.150 nan 0.000 0.459 191 L N -0.007 121.200 121.223 -0.027 0.000 2.127 191 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 191 L C 2.634 179.489 176.870 -0.025 0.000 1.089 191 L CA 1.430 56.252 54.840 -0.029 0.000 0.757 191 L CB -0.657 41.378 42.059 -0.040 0.000 0.899 191 L HN 0.475 nan 8.230 nan 0.000 0.434 192 V N -2.953 116.945 119.914 -0.027 0.000 2.568 192 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 192 V C 1.343 177.437 176.094 0.000 0.000 1.072 192 V CA 2.287 64.576 62.300 -0.019 0.000 1.084 192 V CB -0.900 30.907 31.823 -0.027 0.000 0.676 192 V HN 0.545 nan 8.190 nan 0.000 0.469 193 N N 0.477 119.174 118.700 -0.004 0.000 2.236 193 N HA 0.115 4.855 4.740 -0.000 0.000 0.196 193 N C 0.466 175.976 175.510 -0.000 0.000 1.114 193 N CA -0.171 52.879 53.050 0.001 0.000 0.859 193 N CB -0.025 38.460 38.487 -0.003 0.000 0.982 193 N HN 0.465 nan 8.380 nan 0.000 0.493 194 N N 2.053 120.750 118.700 -0.003 0.000 2.468 194 N HA 0.025 4.765 4.740 -0.000 0.000 0.265 194 N C -1.774 173.735 175.510 -0.001 0.000 1.199 194 N CA -1.220 51.827 53.050 -0.006 0.000 0.928 194 N CB 1.171 39.650 38.487 -0.013 0.000 1.059 194 N HN -0.023 nan 8.380 nan 0.000 0.467 195 P HA -0.132 nan 4.420 nan 0.000 0.219 195 P C 1.453 178.749 177.300 -0.007 0.000 1.146 195 P CA 0.490 63.587 63.100 -0.005 0.000 0.808 195 P CB 0.361 32.056 31.700 -0.007 0.000 0.779 196 V N -0.622 119.287 119.914 -0.009 0.000 2.594 196 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 196 V C 2.146 178.236 176.094 -0.006 0.000 1.069 196 V CA 1.510 63.802 62.300 -0.014 0.000 1.082 196 V CB -0.714 31.097 31.823 -0.021 0.000 0.680 196 V HN -0.061 nan 8.190 nan 0.000 0.469 197 V N 0.319 120.240 119.914 0.012 0.000 2.261 197 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 197 V C 2.760 178.869 176.094 0.026 0.000 1.047 197 V CA 2.095 64.428 62.300 0.055 0.000 1.015 197 V CB -1.217 30.659 31.823 0.089 0.000 0.642 197 V HN 0.617 nan 8.190 nan 0.000 0.446 198 A N -0.032 122.790 122.820 0.003 0.000 1.940 198 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 198 A C 2.375 179.924 177.584 -0.058 0.000 1.176 198 A CA 2.270 54.286 52.037 -0.035 0.000 0.631 198 A CB -0.756 18.233 19.000 -0.019 0.000 0.814 198 A HN 0.597 nan 8.150 nan 0.000 0.446 199 A N -0.666 122.132 122.820 -0.037 0.000 1.968 199 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 199 A C 2.340 179.896 177.584 -0.047 0.000 1.169 199 A CA 2.251 54.265 52.037 -0.037 0.000 0.638 199 A CB -0.957 18.028 19.000 -0.025 0.000 0.812 199 A HN 0.738 nan 8.150 nan 0.000 0.446 200 T N -2.937 111.589 114.554 -0.047 0.000 3.051 200 T HA 0.043 4.393 4.350 -0.000 0.000 0.255 200 T C 1.615 176.269 174.700 -0.078 0.000 1.085 200 T CA 0.925 62.998 62.100 -0.045 0.000 1.109 200 T CB -0.116 68.732 68.868 -0.033 0.000 0.921 200 T HN 0.569 nan 8.240 nan 0.000 0.488 201 E N 2.415 122.511 120.200 -0.173 0.000 2.108 201 E HA -0.168 4.182 4.350 -0.000 0.000 0.203 201 E C -0.736 175.661 176.600 -0.338 0.000 1.022 201 E CA 1.695 57.800 56.400 -0.491 0.000 0.823 201 E CB -0.900 28.314 29.700 -0.810 0.000 0.744 201 E HN 0.422 nan 8.360 nan 0.000 0.456 202 P HA -0.069 nan 4.420 nan 0.000 0.219 202 P C 0.851 178.131 177.300 -0.033 0.000 1.146 202 P CA 1.291 64.334 63.100 -0.095 0.000 0.808 202 P CB 0.124 31.787 31.700 -0.061 0.000 0.779 203 S N -1.489 114.202 115.700 -0.015 0.000 2.575 203 S HA 0.088 4.558 4.470 -0.000 0.000 0.215 203 S C 0.670 175.346 174.600 0.127 0.000 0.966 203 S CA 0.052 58.277 58.200 0.042 0.000 0.911 203 S CB -0.108 63.117 63.200 0.043 0.000 0.780 203 S HN -0.084 nan 8.310 nan 0.000 0.514 204 V N 3.251 123.252 119.914 0.144 0.000 2.370 204 V HA 0.511 4.631 4.120 -0.000 0.000 0.283 204 V C -0.059 176.291 176.094 0.426 0.000 1.023 204 V CA -0.734 61.749 62.300 0.305 0.000 0.857 204 V CB 1.183 33.222 31.823 0.361 0.000 0.985 204 V HN 0.219 nan 8.190 nan 0.000 0.443 205 V N 2.201 122.372 119.914 0.429 0.000 2.864 205 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 205 V C -0.395 175.793 176.094 0.157 0.000 1.073 205 V CA -1.217 61.260 62.300 0.295 0.000 0.956 205 V CB 1.797 33.703 31.823 0.137 0.000 1.023 205 V HN 0.780 nan 8.190 nan 0.000 0.435 206 K N 2.666 122.862 120.400 -0.339 0.000 2.174 206 K HA 0.678 4.998 4.320 -0.000 0.000 0.275 206 K C -1.024 175.580 176.600 0.007 0.000 1.015 206 K CA -0.559 55.428 56.287 -0.499 0.000 0.933 206 K CB 1.032 32.978 32.500 -0.922 0.000 1.025 206 K HN 0.804 nan 8.250 nan 0.000 0.463 207 I N 2.762 123.367 120.570 0.057 0.000 2.465 207 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 207 I C -0.571 175.620 176.117 0.124 0.000 1.014 207 I CA -1.043 60.325 61.300 0.113 0.000 1.093 207 I CB 2.027 40.082 38.000 0.092 0.000 1.267 207 I HN 0.392 nan 8.210 nan 0.000 0.431 208 R N 2.982 123.579 120.500 0.161 0.000 2.480 208 R HA 0.699 5.039 4.340 -0.000 0.000 0.306 208 R C -0.547 175.804 176.300 0.084 0.000 0.958 208 R CA -0.968 55.213 56.100 0.135 0.000 0.861 208 R CB 1.943 32.370 30.300 0.211 0.000 1.171 208 R HN 0.842 nan 8.270 nan 0.000 0.445 209 S N -0.074 115.660 115.700 0.058 0.000 2.536 209 S HA 0.896 5.366 4.470 -0.000 0.000 0.287 209 S C -0.217 174.398 174.600 0.025 0.000 1.101 209 S CA -0.389 57.829 58.200 0.031 0.000 0.950 209 S CB 1.417 64.627 63.200 0.017 0.000 1.056 209 S HN 0.888 nan 8.310 nan 0.000 0.481 219 E N -0.116 120.121 120.200 0.062 0.000 2.317 219 E HA 0.969 5.319 4.350 -0.000 0.000 0.270 219 E C 0.207 176.860 176.600 0.089 0.000 0.885 219 E CA -0.157 56.284 56.400 0.068 0.000 0.760 219 E CB 2.099 31.828 29.700 0.049 0.000 1.227 219 E HN 2.570 nan 8.360 nan 0.000 0.434 220 G N -0.075 108.789 108.800 0.106 0.000 2.578 220 G HA2 0.598 4.558 3.960 -0.000 0.000 0.302 220 G HA3 0.598 4.558 3.960 -0.000 0.000 0.302 220 G C -0.860 174.150 174.900 0.184 0.000 1.243 220 G CA -0.335 44.851 45.100 0.142 0.000 0.843 220 G HN 0.615 nan 8.290 nan 0.000 0.486 221 T N -1.019 113.672 114.554 0.228 0.000 2.916 221 T HA 0.795 5.145 4.350 -0.000 0.000 0.292 221 T C -0.015 174.852 174.700 0.278 0.000 1.055 221 T CA 0.187 62.475 62.100 0.314 0.000 1.009 221 T CB 1.849 70.935 68.868 0.363 0.000 1.118 221 T HN 1.294 nan 8.240 nan 0.000 0.497 222 G N 0.655 109.635 108.800 0.301 0.000 2.766 222 G HA2 0.825 4.785 3.960 -0.000 0.000 0.288 222 G HA3 0.825 4.785 3.960 -0.000 0.000 0.288 222 G C -1.873 173.250 174.900 0.373 0.000 1.408 222 G CA -0.939 44.314 45.100 0.255 0.000 0.852 222 G HN 0.751 nan 8.290 nan 0.000 0.487 223 F N -1.536 118.471 119.950 0.095 0.000 2.641 223 F HA 0.682 5.209 4.527 -0.000 0.000 0.308 223 F C -0.647 175.173 175.800 0.032 0.000 1.105 223 F CA -1.518 56.520 58.000 0.062 0.000 0.964 223 F CB 1.390 40.412 39.000 0.037 0.000 1.294 223 F HN 0.385 nan 8.300 nan 0.000 0.442 224 V N 3.811 123.796 119.914 0.118 0.000 2.521 224 V HA 0.082 4.202 4.120 -0.000 0.000 0.286 224 V C 1.081 177.203 176.094 0.048 0.000 1.034 224 V CA 0.250 62.559 62.300 0.015 0.000 1.045 224 V CB 0.669 32.501 31.823 0.015 0.000 0.974 224 V HN 0.886 nan 8.190 nan 0.000 0.480 225 I N 1.871 122.429 120.570 -0.020 0.000 4.187 225 I HA 0.390 4.560 4.170 -0.000 0.000 0.326 225 I C 0.701 176.861 176.117 0.071 0.000 1.302 225 I CA 0.195 61.536 61.300 0.070 0.000 1.196 225 I CB 0.677 38.725 38.000 0.080 0.000 1.095 225 I HN 0.651 nan 8.210 nan 0.000 0.411 226 S N -0.185 115.527 115.700 0.021 0.000 2.611 226 S HA 0.542 5.012 4.470 -0.000 0.000 0.268 226 S C -3.132 171.459 174.600 -0.014 0.000 1.156 226 S CA -1.104 57.104 58.200 0.013 0.000 0.817 226 S CB 0.921 64.130 63.200 0.014 0.000 1.122 226 S HN -0.179 nan 8.310 nan 0.000 0.466 227 P HA 0.244 nan 4.420 nan 0.000 0.261 227 P C -0.564 176.703 177.300 -0.056 0.000 1.183 227 P CA 1.146 64.224 63.100 -0.037 0.000 0.761 227 P CB -0.135 31.547 31.700 -0.030 0.000 0.785 228 D N 0.796 121.148 120.400 -0.079 0.000 3.059 228 D HA -0.167 4.473 4.640 -0.000 0.000 0.220 228 D C -0.177 176.074 176.300 -0.082 0.000 1.169 228 D CA 1.239 55.180 54.000 -0.098 0.000 0.902 228 D CB -0.763 39.975 40.800 -0.103 0.000 1.116 228 D HN 0.376 nan 8.370 nan 0.000 0.417 229 R N -0.113 120.344 120.500 -0.072 0.000 2.513 229 R HA 0.660 5.000 4.340 -0.000 0.000 0.301 229 R C -0.549 175.698 176.300 -0.088 0.000 0.968 229 R CA -0.739 55.320 56.100 -0.068 0.000 0.872 229 R CB 2.132 32.403 30.300 -0.049 0.000 1.177 229 R HN -0.084 nan 8.270 nan 0.000 0.444 230 V N 4.191 124.044 119.914 -0.103 0.000 2.487 230 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 230 V C 0.293 176.272 176.094 -0.192 0.000 1.028 230 V CA -0.753 61.460 62.300 -0.145 0.000 0.860 230 V CB 1.990 33.759 31.823 -0.091 0.000 0.991 230 V HN 0.675 nan 8.190 nan 0.000 0.427 231 M N 4.193 123.559 119.600 -0.391 0.000 2.216 231 M HA 0.585 5.065 4.480 -0.000 0.000 0.356 231 M C -0.129 176.008 176.300 -0.273 0.000 1.205 231 M CA 0.590 55.662 55.300 -0.380 0.000 1.122 231 M CB 1.417 33.680 32.600 -0.562 0.000 1.571 231 M HN 0.839 nan 8.290 nan 0.000 0.464 232 T N 2.011 116.527 114.554 -0.063 0.000 2.671 232 T HA 0.318 4.668 4.350 -0.000 0.000 0.300 232 T C -1.407 173.362 174.700 0.114 0.000 1.238 232 T CA -0.802 61.336 62.100 0.063 0.000 1.020 232 T CB 1.292 70.201 68.868 0.068 0.000 1.503 232 T HN 0.784 nan 8.240 nan 0.000 0.497 233 N N 0.777 119.572 118.700 0.159 0.000 2.442 233 N HA 0.426 5.166 4.740 -0.000 0.000 0.265 233 N C 1.135 176.724 175.510 0.131 0.000 1.138 233 N CA 0.547 53.708 53.050 0.185 0.000 0.956 233 N CB 1.180 39.812 38.487 0.241 0.000 1.067 233 N HN 0.716 nan 8.380 nan 0.000 0.474 234 A N 4.334 127.202 122.820 0.079 0.000 1.948 234 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 234 A C 1.619 179.208 177.584 0.008 0.000 1.177 234 A CA 1.418 53.491 52.037 0.060 0.000 0.636 234 A CB -0.805 18.188 19.000 -0.012 0.000 0.815 234 A HN 0.877 nan 8.150 nan 0.000 0.449 235 H N -0.997 118.179 119.070 0.177 0.000 2.495 235 H HA 0.001 4.557 4.556 -0.000 0.000 0.287 235 H C 2.163 177.544 175.328 0.089 0.000 1.033 235 H CA 1.377 57.505 56.048 0.134 0.000 1.307 235 H CB -0.256 29.583 29.762 0.128 0.000 1.401 235 H HN 0.351 nan 8.280 nan 0.000 0.555 236 V N 1.101 121.122 119.914 0.179 0.000 2.427 236 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 236 V C 2.408 178.537 176.094 0.059 0.000 1.051 236 V CA 1.649 64.019 62.300 0.117 0.000 1.048 236 V CB -0.309 31.583 31.823 0.115 0.000 0.666 236 V HN 0.380 nan 8.190 nan 0.000 0.456 237 V N -2.473 117.454 119.914 0.020 0.000 3.528 237 V HA 0.593 4.713 4.120 -0.000 0.000 0.294 237 V C 0.971 176.958 176.094 -0.178 0.000 1.404 237 V CA -0.163 62.105 62.300 -0.054 0.000 1.065 237 V CB -0.401 31.392 31.823 -0.050 0.000 0.904 237 V HN 0.256 nan 8.190 nan 0.000 0.435 238 A N 1.450 124.164 122.820 -0.176 0.000 2.561 238 A HA 0.437 4.757 4.320 -0.000 0.000 0.251 238 A C 1.803 179.211 177.584 -0.293 0.000 1.062 238 A CA 0.995 52.813 52.037 -0.366 0.000 0.761 238 A CB -1.010 17.961 19.000 -0.048 0.000 0.986 238 A HN 2.037 nan 8.150 nan 0.000 0.510 239 G N 1.810 110.347 108.800 -0.440 0.000 2.196 239 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.268 239 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.268 239 G C 0.716 175.532 174.900 -0.139 0.000 0.975 239 G CA 0.955 45.925 45.100 -0.217 0.000 0.648 239 G HN 1.832 nan 8.290 nan 0.000 0.538 240 S N -0.116 115.497 115.700 -0.145 0.000 2.549 240 S HA 0.536 5.006 4.470 -0.000 0.000 0.279 240 S C 1.424 175.981 174.600 -0.072 0.000 1.321 240 S CA 1.188 59.338 58.200 -0.083 0.000 1.054 240 S CB 0.631 63.792 63.200 -0.064 0.000 0.899 240 S HN 1.339 nan 8.310 nan 0.000 0.497 241 N N 3.655 122.328 118.700 -0.045 0.000 2.282 241 N HA 0.135 4.875 4.740 -0.000 0.000 0.185 241 N C 0.220 175.715 175.510 -0.024 0.000 1.099 241 N CA -0.057 52.972 53.050 -0.034 0.000 0.878 241 N CB -0.097 38.375 38.487 -0.025 0.000 0.993 241 N HN 0.626 nan 8.380 nan 0.000 0.481 242 N N 0.853 119.541 118.700 -0.020 0.000 2.569 242 N HA 0.388 5.128 4.740 -0.000 0.000 0.254 242 N C -1.959 173.545 175.510 -0.009 0.000 1.004 242 N CA -0.145 52.897 53.050 -0.012 0.000 0.904 242 N CB 1.354 39.838 38.487 -0.005 0.000 1.165 242 N HN 0.030 nan 8.380 nan 0.000 0.513 243 V N 2.465 122.370 119.914 -0.014 0.000 2.483 243 V HA 0.487 4.607 4.120 -0.000 0.000 0.297 243 V C -0.009 176.072 176.094 -0.023 0.000 1.027 243 V CA -0.628 61.667 62.300 -0.009 0.000 0.855 243 V CB 1.744 33.559 31.823 -0.014 0.000 0.995 243 V HN 0.494 nan 8.190 nan 0.000 0.424 244 T N 4.048 118.585 114.554 -0.028 0.000 2.797 244 T HA 0.600 4.950 4.350 -0.000 0.000 0.279 244 T C -0.327 174.287 174.700 -0.143 0.000 0.991 244 T CA -0.451 61.568 62.100 -0.134 0.000 0.979 244 T CB 1.837 70.567 68.868 -0.230 0.000 0.943 244 T HN 0.330 nan 8.240 nan 0.000 0.444 245 V N 3.917 123.735 119.914 -0.160 0.000 2.435 245 V HA 0.403 4.523 4.120 -0.000 0.000 0.290 245 V C -1.152 174.870 176.094 -0.121 0.000 1.030 245 V CA -0.787 61.475 62.300 -0.063 0.000 0.881 245 V CB 0.778 32.595 31.823 -0.010 0.000 0.983 245 V HN 0.809 nan 8.190 nan 0.000 0.445 246 Y N 3.108 123.451 120.300 0.071 0.000 2.328 246 Y HA 0.630 5.180 4.550 -0.000 0.000 0.337 246 Y C 0.676 176.637 175.900 0.101 0.000 0.966 246 Y CA -0.219 57.941 58.100 0.100 0.000 1.136 246 Y CB 1.899 40.341 38.460 -0.030 0.000 1.170 246 Y HN 0.666 nan 8.280 nan 0.000 0.470 247 A N 2.263 125.288 122.820 0.341 0.000 1.988 247 A HA 0.320 4.640 4.320 -0.000 0.000 0.201 247 A C 1.703 179.415 177.584 0.213 0.000 1.410 247 A CA 0.698 52.862 52.037 0.212 0.000 0.832 247 A CB -0.386 18.639 19.000 0.041 0.000 0.981 247 A HN 0.853 nan 8.150 nan 0.000 0.492 248 G N -0.789 108.174 108.800 0.272 0.000 3.820 248 G HA2 0.398 4.358 3.960 -0.000 0.000 0.293 248 G HA3 0.398 4.358 3.960 -0.000 0.000 0.293 248 G C 0.438 175.433 174.900 0.158 0.000 1.152 248 G CA 1.297 46.505 45.100 0.179 0.000 0.921 248 G HN 1.267 nan 8.290 nan 0.000 0.544 249 D N -0.353 120.161 120.400 0.189 0.000 2.911 249 D HA -0.236 4.404 4.640 -0.000 0.000 0.227 249 D C 0.413 176.830 176.300 0.194 0.000 1.164 249 D CA 1.633 55.735 54.000 0.169 0.000 0.782 249 D CB -2.002 38.862 40.800 0.107 0.000 1.094 249 D HN 0.785 nan 8.370 nan 0.000 0.425 250 K N 0.266 120.805 120.400 0.231 0.000 2.376 250 K HA 0.604 4.924 4.320 -0.000 0.000 0.257 250 K C -2.990 173.626 176.600 0.027 0.000 0.939 250 K CA -1.901 54.443 56.287 0.095 0.000 0.809 250 K CB 2.824 35.331 32.500 0.012 0.000 1.121 250 K HN 0.120 nan 8.250 nan 0.000 0.425 251 P HA 0.177 nan 4.420 nan 0.000 0.275 251 P C -1.181 175.765 177.300 -0.589 0.000 1.227 251 P CA -0.073 62.727 63.100 -0.501 0.000 0.781 251 P CB 0.369 31.840 31.700 -0.382 0.000 0.906 252 F N -0.399 119.365 119.950 -0.311 0.000 2.569 252 F HA 0.296 4.823 4.527 -0.000 0.000 0.312 252 F C 0.831 176.528 175.800 -0.172 0.000 1.109 252 F CA -0.951 56.950 58.000 -0.165 0.000 0.919 252 F CB 1.872 40.812 39.000 -0.099 0.000 1.211 252 F HN 0.275 nan 8.300 nan 0.000 0.446 253 E N 2.141 122.370 120.200 0.048 0.000 2.366 253 E HA 0.529 4.879 4.350 -0.000 0.000 0.266 253 E C -0.904 175.716 176.600 0.032 0.000 1.015 253 E CA -0.165 56.242 56.400 0.011 0.000 0.906 253 E CB 0.767 30.470 29.700 0.006 0.000 0.979 253 E HN 0.718 nan 8.360 nan 0.000 0.443 254 A N 3.438 126.258 122.820 0.000 0.000 2.384 254 A HA 0.673 4.992 4.320 -0.000 0.000 0.312 254 A C -0.600 176.975 177.584 -0.014 0.000 1.113 254 A CA -0.520 51.513 52.037 -0.006 0.000 0.779 254 A CB 1.858 20.849 19.000 -0.014 0.000 1.307 254 A HN 0.646 nan 8.150 nan 0.000 0.436 255 T N -1.571 112.972 114.554 -0.017 0.000 2.916 255 T HA 0.548 4.898 4.350 -0.000 0.000 0.298 255 T C -0.729 173.957 174.700 -0.024 0.000 1.031 255 T CA -0.579 61.508 62.100 -0.022 0.000 0.993 255 T CB 0.942 69.800 68.868 -0.017 0.000 1.045 255 T HN 0.744 nan 8.240 nan 0.000 0.454 256 V N 4.484 124.378 119.914 -0.034 0.000 2.421 256 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 256 V C 1.640 177.731 176.094 -0.005 0.000 1.031 256 V CA 0.293 62.576 62.300 -0.028 0.000 1.032 256 V CB 0.188 31.964 31.823 -0.079 0.000 1.009 256 V HN 0.935 nan 8.190 nan 0.000 0.477 257 V N 1.639 121.557 119.914 0.008 0.000 3.523 257 V HA 0.351 4.471 4.120 -0.000 0.000 0.255 257 V C 0.688 176.800 176.094 0.029 0.000 1.226 257 V CA 0.302 62.610 62.300 0.012 0.000 1.092 257 V CB 0.582 32.403 31.823 -0.003 0.000 0.817 257 V HN 0.634 nan 8.190 nan 0.000 0.458 258 S N 0.795 116.521 115.700 0.043 0.000 2.659 258 S HA 0.790 5.259 4.470 -0.000 0.000 0.312 258 S C -1.395 173.278 174.600 0.121 0.000 1.114 258 S CA -0.356 57.875 58.200 0.051 0.000 1.063 258 S CB 1.494 64.701 63.200 0.012 0.000 0.996 258 S HN 0.593 nan 8.310 nan 0.000 0.478 259 Y N 1.697 121.977 120.300 -0.034 0.000 2.521 259 Y HA 0.578 5.128 4.550 -0.000 0.000 0.332 259 Y C -2.047 173.832 175.900 -0.035 0.000 1.121 259 Y CA -0.679 57.398 58.100 -0.038 0.000 1.037 259 Y CB 1.678 40.117 38.460 -0.035 0.000 1.330 259 Y HN 0.659 nan 8.280 nan 0.000 0.452 260 D N 5.513 125.337 120.400 -0.960 0.000 2.837 260 D HA 0.429 5.069 4.640 -0.000 0.000 0.220 260 D C -2.466 173.246 176.300 -0.980 0.000 1.236 260 D CA -1.945 51.564 54.000 -0.818 0.000 0.838 260 D CB 2.963 43.558 40.800 -0.341 0.000 1.647 260 D HN 0.232 nan 8.370 nan 0.000 0.486 261 P HA -0.109 nan 4.420 nan 0.000 0.221 261 P C 0.852 178.039 177.300 -0.190 0.000 1.145 261 P CA 0.895 63.815 63.100 -0.299 0.000 0.795 261 P CB 0.093 31.752 31.700 -0.069 0.000 0.775 262 S N -2.505 113.079 115.700 -0.192 0.000 2.562 262 S HA 0.080 4.550 4.470 -0.000 0.000 0.221 262 S C 0.639 175.165 174.600 -0.122 0.000 0.975 262 S CA -0.051 58.081 58.200 -0.114 0.000 0.918 262 S CB -0.579 62.566 63.200 -0.091 0.000 0.772 262 S HN -0.127 nan 8.310 nan 0.000 0.531 263 V N 2.322 122.122 119.914 -0.191 0.000 2.604 263 V HA 0.345 4.464 4.120 -0.000 0.000 0.305 263 V C 0.028 176.034 176.094 -0.147 0.000 1.043 263 V CA -0.739 61.465 62.300 -0.160 0.000 0.888 263 V CB 1.934 33.653 31.823 -0.172 0.000 0.995 263 V HN 0.189 nan 8.190 nan 0.000 0.429 264 D N 1.665 122.011 120.400 -0.090 0.000 2.323 264 D HA 0.008 4.648 4.640 -0.000 0.000 0.209 264 D C 0.558 176.859 176.300 0.001 0.000 0.973 264 D CA 1.007 54.988 54.000 -0.032 0.000 0.874 264 D CB 0.799 41.569 40.800 -0.049 0.000 0.930 264 D HN 0.488 nan 8.370 nan 0.000 0.521 265 V N -2.122 117.783 119.914 -0.016 0.000 2.815 265 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 265 V C -0.437 175.673 176.094 0.027 0.000 1.064 265 V CA -1.093 61.224 62.300 0.028 0.000 0.952 265 V CB 1.913 33.756 31.823 0.032 0.000 1.020 265 V HN -0.011 nan 8.190 nan 0.000 0.439 266 A N 3.714 126.567 122.820 0.054 0.000 2.469 266 A HA 0.934 5.254 4.320 -0.000 0.000 0.299 266 A C -1.025 176.570 177.584 0.018 0.000 1.098 266 A CA -0.803 51.278 52.037 0.072 0.000 0.737 266 A CB 1.705 20.787 19.000 0.136 0.000 1.312 266 A HN 0.802 nan 8.150 nan 0.000 0.414 267 I N 1.466 122.044 120.570 0.012 0.000 2.433 267 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 267 I C -0.580 175.527 176.117 -0.017 0.000 1.001 267 I CA -0.324 60.963 61.300 -0.023 0.000 1.119 267 I CB 1.025 39.010 38.000 -0.025 0.000 1.289 267 I HN 0.500 nan 8.210 nan 0.000 0.438 268 L N 4.797 125.998 121.223 -0.036 0.000 2.317 268 L HA 0.704 5.044 4.340 -0.000 0.000 0.281 268 L C 0.429 177.274 176.870 -0.041 0.000 1.024 268 L CA -0.806 54.015 54.840 -0.033 0.000 0.810 268 L CB 1.800 43.839 42.059 -0.032 0.000 1.240 268 L HN 0.667 nan 8.230 nan 0.000 0.427 269 A N 3.281 126.081 122.820 -0.034 0.000 2.289 269 A HA 0.659 4.979 4.320 -0.000 0.000 0.298 269 A C -0.362 177.199 177.584 -0.039 0.000 1.208 269 A CA -0.371 51.642 52.037 -0.039 0.000 0.845 269 A CB 0.760 19.741 19.000 -0.032 0.000 1.125 269 A HN 0.459 nan 8.150 nan 0.000 0.517 270 V N 4.986 124.866 119.914 -0.056 0.000 2.454 270 V HA 0.235 4.355 4.120 -0.000 0.000 0.267 270 V C -2.633 173.423 176.094 -0.063 0.000 0.993 270 V CA -1.437 60.832 62.300 -0.052 0.000 0.836 270 V CB 1.001 32.765 31.823 -0.099 0.000 1.055 270 V HN 0.747 nan 8.190 nan 0.000 0.452 271 P HA 0.096 nan 4.420 nan 0.000 0.264 271 P C 0.466 177.769 177.300 0.005 0.000 1.183 271 P CA 0.677 63.711 63.100 -0.110 0.000 0.763 271 P CB 0.059 31.725 31.700 -0.056 0.000 0.807 272 H N -1.644 117.445 119.070 0.031 0.000 2.899 272 H HA -0.179 4.377 4.556 -0.000 0.000 0.282 272 H C 0.064 175.390 175.328 -0.004 0.000 1.198 272 H CA 0.009 56.097 56.048 0.066 0.000 1.140 272 H CB -1.738 28.113 29.762 0.149 0.000 1.317 272 H HN 0.294 nan 8.280 nan 0.000 0.375 273 L N 2.994 124.125 121.223 -0.153 0.000 2.385 273 L HA 0.181 4.521 4.340 -0.000 0.000 0.281 273 L C -1.115 175.616 176.870 -0.230 0.000 1.106 273 L CA -0.992 53.570 54.840 -0.463 0.000 0.856 273 L CB 0.960 42.753 42.059 -0.444 0.000 1.186 273 L HN -0.190 nan 8.230 nan 0.000 0.453 274 P HA -0.019 nan 4.420 nan 0.000 0.215 274 P C -1.969 175.297 177.300 -0.057 0.000 1.157 274 P CA 0.468 63.536 63.100 -0.053 0.000 0.863 274 P CB -1.088 30.620 31.700 0.015 0.000 0.787 275 P HA 0.156 nan 4.420 nan 0.000 0.272 275 P C -2.543 174.737 177.300 -0.035 0.000 1.223 275 P CA -1.194 61.879 63.100 -0.044 0.000 0.784 275 P CB -0.435 31.240 31.700 -0.041 0.000 0.923 276 P HA 0.327 nan 4.420 nan 0.000 0.278 276 P C -2.681 174.624 177.300 0.007 0.000 1.258 276 P CA -2.103 60.993 63.100 -0.006 0.000 0.811 276 P CB -0.781 30.918 31.700 -0.002 0.000 1.063 277 P HA 0.146 nan 4.420 nan 0.000 0.268 277 P C -0.091 177.236 177.300 0.045 0.000 1.205 277 P CA 0.343 63.468 63.100 0.042 0.000 0.771 277 P CB 0.297 32.025 31.700 0.046 0.000 0.858 278 L N 2.320 123.585 121.223 0.070 0.000 2.418 278 L HA 0.315 4.655 4.340 -0.000 0.000 0.265 278 L C 0.215 177.083 176.870 -0.002 0.000 1.143 278 L CA -0.783 54.065 54.840 0.013 0.000 0.809 278 L CB 0.700 42.747 42.059 -0.021 0.000 1.124 278 L HN 0.086 nan 8.230 nan 0.000 0.456 279 V N 2.034 121.927 119.914 -0.035 0.000 2.435 279 V HA 0.294 4.414 4.120 -0.000 0.000 0.290 279 V C -0.096 175.981 176.094 -0.028 0.000 1.030 279 V CA -0.552 61.764 62.300 0.027 0.000 0.881 279 V CB 1.441 33.291 31.823 0.044 0.000 0.983 279 V HN 0.333 nan 8.190 nan 0.000 0.445 280 F N 2.761 122.757 119.950 0.077 0.000 2.484 280 F HA 0.467 4.994 4.527 0.000 0.000 0.360 280 F C 1.044 176.872 175.800 0.046 0.000 1.101 280 F CA 0.103 58.144 58.000 0.070 0.000 1.251 280 F CB 0.729 39.782 39.000 0.088 0.000 1.132 280 F HN 0.589 nan 8.300 nan 0.000 0.570 281 A N 2.707 125.649 122.820 0.202 0.000 2.488 281 A HA 0.446 4.766 4.320 -0.000 0.000 0.249 281 A C 1.048 178.718 177.584 0.143 0.000 1.083 281 A CA 0.137 52.251 52.037 0.129 0.000 0.768 281 A CB 0.089 19.141 19.000 0.087 0.000 1.017 281 A HN 1.015 nan 8.150 nan 0.000 0.496 282 A N 2.044 124.923 122.820 0.099 0.000 2.014 282 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 282 A C 0.835 178.463 177.584 0.072 0.000 1.163 282 A CA 0.894 52.979 52.037 0.080 0.000 0.652 282 A CB -0.064 18.971 19.000 0.058 0.000 0.808 282 A HN 0.755 nan 8.150 nan 0.000 0.449 283 E N 0.368 120.612 120.200 0.074 0.000 2.207 283 E HA 0.443 4.793 4.350 -0.000 0.000 0.270 283 E C -2.685 173.974 176.600 0.099 0.000 0.927 283 E CA -2.221 54.221 56.400 0.070 0.000 0.799 283 E CB 0.946 30.677 29.700 0.050 0.000 1.172 283 E HN 0.193 nan 8.360 nan 0.000 0.404 284 P HA 0.235 nan 4.420 nan 0.000 0.274 284 P C -0.863 176.527 177.300 0.150 0.000 1.237 284 P CA -0.432 62.781 63.100 0.190 0.000 0.793 284 P CB 0.673 32.473 31.700 0.167 0.000 0.977 285 A N 2.576 125.495 122.820 0.166 0.000 2.340 285 A HA 0.353 4.673 4.320 -0.000 0.000 0.268 285 A C 0.298 177.925 177.584 0.071 0.000 1.100 285 A CA -0.450 51.586 52.037 -0.002 0.000 0.803 285 A CB 0.108 18.935 19.000 -0.289 0.000 1.043 285 A HN 0.488 nan 8.150 nan 0.000 0.488 286 K N 0.828 121.242 120.400 0.024 0.000 2.095 286 K HA 0.422 4.742 4.320 -0.000 0.000 0.252 286 K C -0.205 176.409 176.600 0.024 0.000 0.977 286 K CA -0.498 55.813 56.287 0.041 0.000 0.900 286 K CB 0.902 33.417 32.500 0.025 0.000 1.060 286 K HN 0.656 nan 8.250 nan 0.000 0.449 287 T N 1.102 115.680 114.554 0.040 0.000 2.905 287 T HA 0.080 4.430 4.350 -0.000 0.000 0.299 287 T C 1.258 175.960 174.700 0.004 0.000 1.024 287 T CA 1.547 63.663 62.100 0.027 0.000 1.151 287 T CB 0.159 69.045 68.868 0.031 0.000 0.987 287 T HN 0.909 nan 8.240 nan 0.000 0.535 288 G N 1.827 110.622 108.800 -0.009 0.000 2.199 288 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.254 288 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.254 288 G C 0.320 175.203 174.900 -0.029 0.000 0.982 288 G CA -0.005 45.085 45.100 -0.017 0.000 0.632 288 G HN 1.229 nan 8.290 nan 0.000 0.529 289 A N 0.445 123.241 122.820 -0.039 0.000 2.477 289 A HA 0.485 4.805 4.320 -0.000 0.000 0.246 289 A C 0.247 177.792 177.584 -0.065 0.000 1.078 289 A CA 0.293 52.298 52.037 -0.052 0.000 0.770 289 A CB 0.260 19.220 19.000 -0.067 0.000 1.011 289 A HN 0.260 nan 8.150 nan 0.000 0.494 290 D N 1.003 121.369 120.400 -0.057 0.000 2.371 290 D HA 0.386 5.026 4.640 -0.000 0.000 0.256 290 D C 0.305 176.560 176.300 -0.075 0.000 1.193 290 D CA 0.586 54.550 54.000 -0.059 0.000 0.881 290 D CB 0.946 41.718 40.800 -0.046 0.000 1.143 290 D HN 0.525 nan 8.370 nan 0.000 0.473 291 V N -0.388 119.475 119.914 -0.085 0.000 3.181 291 V HA 0.793 4.913 4.120 -0.000 0.000 0.308 291 V C -0.594 175.446 176.094 -0.089 0.000 1.214 291 V CA -0.955 61.284 62.300 -0.101 0.000 1.053 291 V CB 2.206 33.944 31.823 -0.140 0.000 1.069 291 V HN 0.166 nan 8.190 nan 0.000 0.441 292 V N 0.549 120.407 119.914 -0.094 0.000 2.686 292 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 292 V C -0.311 175.722 176.094 -0.101 0.000 1.065 292 V CA -0.622 61.624 62.300 -0.089 0.000 0.894 292 V CB 1.644 33.424 31.823 -0.072 0.000 1.004 292 V HN 0.797 nan 8.190 nan 0.000 0.424 293 V N 5.882 125.733 119.914 -0.106 0.000 2.432 293 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 293 V C -0.106 175.891 176.094 -0.161 0.000 1.043 293 V CA -0.216 62.019 62.300 -0.109 0.000 0.925 293 V CB 1.259 33.029 31.823 -0.089 0.000 0.985 293 V HN 0.638 nan 8.190 nan 0.000 0.466 294 L N 5.365 126.500 121.223 -0.146 0.000 2.313 294 L HA 0.953 5.293 4.340 -0.000 0.000 0.283 294 L C 0.542 177.297 176.870 -0.192 0.000 1.013 294 L CA -0.040 54.674 54.840 -0.210 0.000 0.816 294 L CB 1.542 43.617 42.059 0.027 0.000 1.236 294 L HN 0.840 nan 8.230 nan 0.000 0.419 295 G N 1.407 109.929 108.800 -0.464 0.000 2.341 295 G HA2 0.331 4.291 3.960 -0.000 0.000 0.299 295 G HA3 0.331 4.291 3.960 -0.000 0.000 0.299 295 G C -2.117 172.463 174.900 -0.532 0.000 1.274 295 G CA -0.465 44.469 45.100 -0.278 0.000 0.853 295 G HN 0.272 nan 8.290 nan 0.000 0.493 296 Y N 0.929 121.219 120.300 -0.016 0.000 2.748 296 Y HA 0.424 4.974 4.550 -0.000 0.000 0.359 296 Y C -2.247 173.646 175.900 -0.011 0.000 1.030 296 Y CA -1.817 56.282 58.100 -0.002 0.000 1.169 296 Y CB 1.703 40.199 38.460 0.059 0.000 1.127 296 Y HN 0.147 nan 8.280 nan 0.000 0.644 297 P HA 0.019 nan 4.420 nan 0.000 0.262 297 P C 1.011 178.339 177.300 0.046 0.000 1.182 297 P CA 1.474 64.586 63.100 0.021 0.000 0.761 297 P CB 0.713 32.394 31.700 -0.031 0.000 0.795 298 G N 3.170 111.995 108.800 0.042 0.000 2.175 298 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.265 298 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.265 298 G C 0.885 175.809 174.900 0.040 0.000 0.979 298 G CA 0.574 45.694 45.100 0.034 0.000 0.663 298 G HN 1.054 nan 8.290 nan 0.000 0.533 299 G N -1.658 107.182 108.800 0.066 0.000 2.179 299 G HA2 0.140 4.100 3.960 -0.000 0.000 0.257 299 G HA3 0.140 4.100 3.960 -0.000 0.000 0.257 299 G C 1.445 176.365 174.900 0.032 0.000 1.010 299 G CA 1.093 46.219 45.100 0.044 0.000 0.736 299 G HN 1.984 nan 8.290 nan 0.000 0.513 300 G N -0.347 108.505 108.800 0.085 0.000 3.022 300 G HA2 0.507 4.467 3.960 -0.000 0.000 0.157 300 G HA3 0.507 4.467 3.960 -0.000 0.000 0.157 300 G C 0.264 175.281 174.900 0.195 0.000 1.468 300 G CA -0.167 44.983 45.100 0.084 0.000 1.058 300 G HN 0.335 nan 8.290 nan 0.000 0.581 301 N N -0.546 118.254 118.700 0.168 0.000 2.467 301 N HA 0.234 4.974 4.740 -0.000 0.000 0.262 301 N C -0.498 175.127 175.510 0.192 0.000 1.234 301 N CA -0.609 52.579 53.050 0.230 0.000 0.952 301 N CB 0.753 39.318 38.487 0.130 0.000 1.158 301 N HN 0.265 nan 8.380 nan 0.000 0.463 302 F N 1.041 120.982 119.950 -0.014 0.000 2.602 302 F HA 0.077 4.604 4.527 -0.000 0.000 0.385 302 F C 0.793 176.437 175.800 -0.259 0.000 1.063 302 F CA 0.257 57.970 58.000 -0.478 0.000 1.233 302 F CB 0.243 39.051 39.000 -0.320 0.000 1.067 302 F HN 0.328 nan 8.300 nan 0.000 0.564 303 T N 4.503 118.453 114.554 -1.007 0.000 2.916 303 T HA 0.749 5.099 4.350 -0.000 0.000 0.298 303 T C -0.992 173.155 174.700 -0.921 0.000 1.031 303 T CA -0.645 61.021 62.100 -0.723 0.000 0.993 303 T CB 1.298 69.966 68.868 -0.333 0.000 1.045 303 T HN 0.967 nan 8.240 nan 0.000 0.454 304 A N 3.101 125.575 122.820 -0.577 0.000 2.260 304 A HA 0.633 4.953 4.320 -0.000 0.000 0.308 304 A C 0.384 177.833 177.584 -0.225 0.000 1.254 304 A CA -0.612 51.207 52.037 -0.364 0.000 0.874 304 A CB 0.172 19.083 19.000 -0.148 0.000 1.153 304 A HN 0.880 nan 8.150 nan 0.000 0.527 305 T N 6.010 120.443 114.554 -0.201 0.000 2.753 305 T HA 0.441 4.791 4.350 -0.000 0.000 0.297 305 T C -2.641 171.995 174.700 -0.106 0.000 0.981 305 T CA -0.903 61.114 62.100 -0.139 0.000 0.956 305 T CB 0.851 69.641 68.868 -0.131 0.000 0.936 305 T HN 0.407 nan 8.240 nan 0.000 0.463 306 P HA 0.366 nan 4.420 nan 0.000 0.265 306 P C -0.894 176.363 177.300 -0.071 0.000 1.193 306 P CA -0.013 63.045 63.100 -0.071 0.000 0.765 306 P CB 0.515 32.180 31.700 -0.058 0.000 0.823 307 A N 3.118 125.895 122.820 -0.071 0.000 2.569 307 A HA 0.852 5.172 4.320 -0.000 0.000 0.290 307 A C -1.083 176.459 177.584 -0.071 0.000 1.136 307 A CA -0.629 51.364 52.037 -0.072 0.000 0.710 307 A CB 1.792 20.744 19.000 -0.079 0.000 1.303 307 A HN 0.489 nan 8.150 nan 0.000 0.413 308 R N 0.729 121.187 120.500 -0.069 0.000 2.604 308 R HA 0.475 4.815 4.340 -0.000 0.000 0.281 308 R C -1.335 174.925 176.300 -0.067 0.000 1.020 308 R CA -0.783 55.278 56.100 -0.066 0.000 0.899 308 R CB 1.078 31.348 30.300 -0.050 0.000 1.205 308 R HN 0.650 nan 8.270 nan 0.000 0.450 309 I N 5.161 125.684 120.570 -0.078 0.000 2.598 309 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 309 I C 1.465 177.575 176.117 -0.012 0.000 1.140 309 I CA 0.678 61.940 61.300 -0.064 0.000 1.420 309 I CB 0.802 38.743 38.000 -0.099 0.000 1.387 309 I HN 0.730 nan 8.210 nan 0.000 0.553 310 R N 3.924 124.434 120.500 0.016 0.000 2.048 310 R HA 0.162 4.502 4.340 -0.000 0.000 0.221 310 R C 0.367 176.705 176.300 0.063 0.000 1.174 310 R CA 0.543 56.659 56.100 0.026 0.000 0.971 310 R CB 0.309 30.615 30.300 0.011 0.000 0.863 310 R HN 0.667 nan 8.270 nan 0.000 0.439 311 E N -1.057 119.212 120.200 0.114 0.000 2.388 311 E HA 0.380 4.730 4.350 -0.000 0.000 0.280 311 E C -1.999 174.721 176.600 0.199 0.000 1.019 311 E CA -0.560 55.921 56.400 0.135 0.000 0.806 311 E CB 1.837 31.590 29.700 0.088 0.000 1.246 311 E HN 0.238 nan 8.360 nan 0.000 0.443 312 A N 3.746 126.663 122.820 0.161 0.000 2.302 312 A HA 0.613 4.933 4.320 -0.000 0.000 0.295 312 A C -0.126 177.463 177.584 0.009 0.000 1.235 312 A CA -0.304 51.739 52.037 0.011 0.000 0.876 312 A CB -0.503 18.448 19.000 -0.083 0.000 1.133 312 A HN 0.478 nan 8.150 nan 0.000 0.533 313 I N -0.869 119.709 120.570 0.013 0.000 3.145 313 I HA 0.724 4.894 4.170 -0.000 0.000 0.313 313 I C -0.209 175.916 176.117 0.012 0.000 1.122 313 I CA -1.331 59.989 61.300 0.033 0.000 0.987 313 I CB 1.941 39.992 38.000 0.084 0.000 1.236 313 I HN 0.499 nan 8.210 nan 0.000 0.453 314 R N 2.091 122.597 120.500 0.011 0.000 2.221 314 R HA 0.548 4.888 4.340 -0.000 0.000 0.327 314 R C -1.257 175.051 176.300 0.013 0.000 1.033 314 R CA -0.685 55.414 56.100 -0.001 0.000 0.887 314 R CB 1.182 31.478 30.300 -0.008 0.000 1.057 314 R HN 0.635 nan 8.270 nan 0.000 0.455 315 L N 3.418 124.643 121.223 0.004 0.000 2.262 315 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 315 L C -1.082 175.770 176.870 -0.031 0.000 1.035 315 L CA 0.429 55.257 54.840 -0.019 0.000 0.820 315 L CB 1.530 43.559 42.059 -0.050 0.000 1.204 315 L HN 0.524 nan 8.230 nan 0.000 0.424 316 S N 2.830 118.511 115.700 -0.032 0.000 2.503 316 S HA 0.927 5.397 4.470 -0.000 0.000 0.301 316 S C 0.024 174.601 174.600 -0.039 0.000 1.087 316 S CA -0.329 57.853 58.200 -0.029 0.000 1.042 316 S CB 1.719 64.907 63.200 -0.019 0.000 1.043 316 S HN 0.892 nan 8.310 nan 0.000 0.489 317 G N 1.449 110.227 108.800 -0.036 0.000 2.816 317 G HA2 0.737 4.697 3.960 -0.000 0.000 0.288 317 G HA3 0.737 4.697 3.960 -0.000 0.000 0.288 317 G C -3.108 171.767 174.900 -0.043 0.000 1.334 317 G CA -1.587 43.488 45.100 -0.043 0.000 0.978 317 G HN 0.473 nan 8.290 nan 0.000 0.493 318 P HA 0.178 nan 4.420 nan 0.000 0.271 318 P C -0.801 176.450 177.300 -0.081 0.000 1.233 318 P CA -0.319 62.737 63.100 -0.073 0.000 0.789 318 P CB 0.645 32.290 31.700 -0.090 0.000 0.951 319 D N 1.886 122.222 120.400 -0.105 0.000 2.383 319 D HA 0.055 4.695 4.640 -0.000 0.000 0.245 319 D C -0.470 175.694 176.300 -0.228 0.000 1.263 319 D CA -0.073 53.861 54.000 -0.109 0.000 0.936 319 D CB -0.396 40.365 40.800 -0.065 0.000 1.053 319 D HN 0.030 nan 8.370 nan 0.000 0.507 320 I N 5.234 125.724 120.570 -0.133 0.000 2.322 320 I HA 0.054 4.224 4.170 -0.000 0.000 0.292 320 I C 0.279 176.381 176.117 -0.026 0.000 1.060 320 I CA -0.631 60.588 61.300 -0.134 0.000 1.309 320 I CB -0.583 37.383 38.000 -0.057 0.000 1.415 320 I HN 0.309 nan 8.210 nan 0.000 0.492 321 Y N 4.777 125.079 120.300 0.003 0.000 2.729 321 Y HA 0.209 4.759 4.550 0.000 0.000 0.331 321 Y C 1.670 177.574 175.900 0.006 0.000 1.208 321 Y CA 0.388 58.490 58.100 0.003 0.000 1.521 321 Y CB 0.387 38.849 38.460 0.003 0.000 1.233 321 Y HN 0.895 nan 8.280 nan 0.000 0.539 322 G N 2.246 111.152 108.800 0.176 0.000 2.195 322 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.246 322 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.246 322 G C -0.162 174.782 174.900 0.072 0.000 0.984 322 G CA -0.014 45.144 45.100 0.097 0.000 0.633 322 G HN 0.641 nan 8.290 nan 0.000 0.525 323 D N 1.582 122.025 120.400 0.072 0.000 2.338 323 D HA 0.399 5.039 4.640 -0.000 0.000 0.255 323 D C 0.049 176.377 176.300 0.048 0.000 1.237 323 D CA -1.413 52.620 54.000 0.055 0.000 0.883 323 D CB 1.327 42.151 40.800 0.042 0.000 1.087 323 D HN 0.222 nan 8.370 nan 0.000 0.485 324 P HA -0.047 nan 4.420 nan 0.000 0.231 324 P C 0.252 177.560 177.300 0.013 0.000 1.168 324 P CA 0.267 63.379 63.100 0.021 0.000 0.779 324 P CB 0.057 31.761 31.700 0.007 0.000 0.844 325 E N 1.700 121.921 120.200 0.036 0.000 2.408 325 E HA 0.169 4.519 4.350 -0.000 0.000 0.259 325 E C -2.208 174.405 176.600 0.022 0.000 1.110 325 E CA -2.007 54.417 56.400 0.041 0.000 0.929 325 E CB -0.574 29.188 29.700 0.104 0.000 0.971 325 E HN 0.049 nan 8.360 nan 0.000 0.438 326 P HA -0.071 nan 4.420 nan 0.000 0.265 326 P C 0.453 177.754 177.300 0.003 0.000 1.193 326 P CA -0.148 62.948 63.100 -0.007 0.000 0.765 326 P CB 0.830 32.511 31.700 -0.031 0.000 0.823 327 V N 1.404 121.316 119.914 -0.004 0.000 2.548 327 V HA -0.063 4.056 4.120 -0.000 0.000 0.249 327 V C 1.257 177.343 176.094 -0.013 0.000 1.055 327 V CA 2.264 64.559 62.300 -0.007 0.000 1.065 327 V CB -0.810 31.008 31.823 -0.008 0.000 0.681 327 V HN 0.745 nan 8.190 nan 0.000 0.462 328 T N -0.650 113.893 114.554 -0.018 0.000 2.893 328 T HA 0.763 5.113 4.350 -0.000 0.000 0.291 328 T C -0.719 173.957 174.700 -0.038 0.000 1.028 328 T CA -0.836 61.249 62.100 -0.024 0.000 0.995 328 T CB 2.682 71.535 68.868 -0.024 0.000 1.051 328 T HN 0.275 nan 8.240 nan 0.000 0.470 329 R N 1.193 121.667 120.500 -0.044 0.000 2.651 329 R HA 0.475 4.815 4.340 -0.000 0.000 0.278 329 R C -1.673 174.587 176.300 -0.067 0.000 1.010 329 R CA -0.956 55.097 56.100 -0.079 0.000 0.896 329 R CB 1.669 31.894 30.300 -0.126 0.000 1.211 329 R HN 0.599 nan 8.270 nan 0.000 0.456 330 D N 2.417 122.762 120.400 -0.090 0.000 2.317 330 D HA 0.274 4.914 4.640 -0.000 0.000 0.252 330 D C -0.199 176.033 176.300 -0.114 0.000 1.174 330 D CA 0.013 53.955 54.000 -0.098 0.000 0.866 330 D CB 1.512 42.242 40.800 -0.117 0.000 1.127 330 D HN 0.275 nan 8.370 nan 0.000 0.467 331 V N 0.172 120.041 119.914 -0.075 0.000 3.102 331 V HA 0.589 4.709 4.120 -0.000 0.000 0.312 331 V C -1.162 174.879 176.094 -0.088 0.000 1.135 331 V CA -0.986 61.316 62.300 0.004 0.000 1.022 331 V CB 1.426 33.402 31.823 0.256 0.000 1.056 331 V HN 0.256 nan 8.190 nan 0.000 0.436 332 Y N 0.864 121.260 120.300 0.159 0.000 2.320 332 Y HA 0.631 5.181 4.550 0.000 0.000 0.334 332 Y C 1.168 177.155 175.900 0.145 0.000 1.055 332 Y CA -0.218 57.956 58.100 0.122 0.000 1.143 332 Y CB 1.657 40.166 38.460 0.081 0.000 1.193 332 Y HN 0.895 nan 8.280 nan 0.000 0.477 333 T N 2.998 117.702 114.554 0.250 0.000 2.856 333 T HA 0.689 5.039 4.350 -0.000 0.000 0.292 333 T C -0.248 174.473 174.700 0.035 0.000 0.980 333 T CA -0.673 61.465 62.100 0.063 0.000 1.091 333 T CB 0.415 69.292 68.868 0.016 0.000 0.936 333 T HN 0.583 nan 8.240 nan 0.000 0.503 334 I N -0.727 119.803 120.570 -0.066 0.000 2.892 334 I HA 0.681 4.851 4.170 -0.000 0.000 0.306 334 I C -0.364 175.694 176.117 -0.099 0.000 1.078 334 I CA -1.772 59.492 61.300 -0.060 0.000 1.032 334 I CB 2.396 40.367 38.000 -0.049 0.000 1.229 334 I HN 0.592 nan 8.210 nan 0.000 0.435 335 R N 3.650 124.104 120.500 -0.076 0.000 2.207 335 R HA 0.822 5.162 4.340 -0.000 0.000 0.334 335 R C -1.085 175.171 176.300 -0.074 0.000 1.013 335 R CA -0.065 55.989 56.100 -0.077 0.000 0.858 335 R CB 0.989 31.254 30.300 -0.058 0.000 1.094 335 R HN 1.010 nan 8.270 nan 0.000 0.457 336 A N 3.521 126.293 122.820 -0.079 0.000 2.590 336 A HA 0.202 4.522 4.320 -0.000 0.000 0.294 336 A C -1.604 175.938 177.584 -0.070 0.000 1.046 336 A CA -0.913 51.080 52.037 -0.073 0.000 0.684 336 A CB 1.361 20.317 19.000 -0.074 0.000 1.279 336 A HN 0.703 nan 8.150 nan 0.000 0.415 337 D N 2.219 122.580 120.400 -0.064 0.000 2.688 337 D HA 0.331 4.971 4.640 -0.000 0.000 0.228 337 D C 0.994 177.259 176.300 -0.057 0.000 1.116 337 D CA 0.348 54.313 54.000 -0.058 0.000 1.023 337 D CB -0.078 40.690 40.800 -0.054 0.000 1.100 337 D HN 0.618 nan 8.370 nan 0.000 0.487 338 V N -1.314 118.567 119.914 -0.055 0.000 3.185 338 V HA 0.380 4.500 4.120 -0.000 0.000 0.305 338 V C 0.488 176.564 176.094 -0.031 0.000 1.090 338 V CA -0.307 61.967 62.300 -0.043 0.000 1.107 338 V CB 1.737 33.539 31.823 -0.034 0.000 1.061 338 V HN 0.112 nan 8.190 nan 0.000 0.480 339 E N 0.893 121.083 120.200 -0.017 0.000 2.390 339 E HA 0.219 4.569 4.350 -0.000 0.000 0.277 339 E C 0.601 177.210 176.600 0.015 0.000 0.939 339 E CA -0.279 56.118 56.400 -0.006 0.000 0.769 339 E CB 2.342 32.035 29.700 -0.011 0.000 1.251 339 E HN 0.886 nan 8.360 nan 0.000 0.450 340 Q N 1.412 121.224 119.800 0.020 0.000 2.248 340 Q HA -0.117 4.223 4.340 -0.000 0.000 0.208 340 Q C 1.339 177.377 176.000 0.062 0.000 0.984 340 Q CA 1.910 57.735 55.803 0.037 0.000 0.875 340 Q CB -0.354 28.401 28.738 0.028 0.000 0.910 340 Q HN 0.636 nan 8.270 nan 0.000 0.433 341 G N 1.383 110.219 108.800 0.061 0.000 2.462 341 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 341 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 341 G C 0.936 175.907 174.900 0.119 0.000 1.121 341 G CA 0.913 46.069 45.100 0.092 0.000 0.758 341 G HN 0.345 nan 8.290 nan 0.000 0.559 342 D N 0.557 121.005 120.400 0.081 0.000 2.312 342 D HA -0.022 4.618 4.640 -0.000 0.000 0.211 342 D C 1.914 178.293 176.300 0.133 0.000 0.964 342 D CA 0.671 54.719 54.000 0.080 0.000 0.877 342 D CB -0.058 40.758 40.800 0.026 0.000 0.924 342 D HN 0.400 nan 8.370 nan 0.000 0.515 343 S N -0.589 115.196 115.700 0.141 0.000 2.552 343 S HA 0.260 4.730 4.470 -0.000 0.000 0.289 343 S C 1.466 176.198 174.600 0.220 0.000 1.304 343 S CA 0.461 58.771 58.200 0.182 0.000 1.063 343 S CB 1.224 64.525 63.200 0.169 0.000 0.848 343 S HN 0.390 nan 8.310 nan 0.000 0.499 344 G N 2.617 111.575 108.800 0.264 0.000 2.225 344 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.254 344 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.254 344 G C 0.600 175.732 174.900 0.386 0.000 0.988 344 G CA 0.119 45.395 45.100 0.294 0.000 0.625 344 G HN 1.535 nan 8.290 nan 0.000 0.527 345 G N 0.968 109.952 108.800 0.306 0.000 2.539 345 G HA2 0.589 4.549 3.960 -0.000 0.000 0.258 345 G HA3 0.589 4.549 3.960 -0.000 0.000 0.258 345 G C -1.889 173.070 174.900 0.098 0.000 1.202 345 G CA -0.289 44.967 45.100 0.259 0.000 0.851 345 G HN 0.327 nan 8.290 nan 0.000 0.556 346 P HA 0.219 nan 4.420 nan 0.000 0.282 346 P C -0.704 176.450 177.300 -0.243 0.000 1.249 346 P CA -0.642 62.129 63.100 -0.550 0.000 0.806 346 P CB 1.786 32.867 31.700 -1.031 0.000 0.984 347 L N 4.889 126.008 121.223 -0.173 0.000 2.260 347 L HA 0.389 4.729 4.340 -0.000 0.000 0.289 347 L C 0.063 176.829 176.870 -0.173 0.000 1.057 347 L CA -0.591 54.173 54.840 -0.126 0.000 0.811 347 L CB -0.250 41.773 42.059 -0.059 0.000 1.184 347 L HN 0.277 nan 8.230 nan 0.000 0.429 348 I N 1.243 121.715 120.570 -0.163 0.000 2.577 348 I HA 0.654 4.824 4.170 -0.000 0.000 0.305 348 I C -0.419 175.625 176.117 -0.121 0.000 0.986 348 I CA -0.773 60.435 61.300 -0.153 0.000 1.189 348 I CB 1.486 39.403 38.000 -0.138 0.000 1.355 348 I HN 0.631 nan 8.210 nan 0.000 0.476 349 D N 4.325 124.662 120.400 -0.105 0.000 2.506 349 D HA 0.238 4.878 4.640 -0.000 0.000 0.272 349 D C 0.684 176.945 176.300 -0.066 0.000 1.214 349 D CA -0.608 53.340 54.000 -0.087 0.000 1.067 349 D CB 0.789 41.545 40.800 -0.074 0.000 1.117 349 D HN 0.651 nan 8.370 nan 0.000 0.578 350 L N -0.676 120.516 121.223 -0.052 0.000 2.465 350 L HA -0.017 4.323 4.340 -0.000 0.000 0.224 350 L C 1.308 178.159 176.870 -0.032 0.000 1.145 350 L CA 0.516 55.332 54.840 -0.040 0.000 0.834 350 L CB -0.520 41.519 42.059 -0.034 0.000 0.944 350 L HN 0.318 nan 8.230 nan 0.000 0.451 351 N N 0.437 119.117 118.700 -0.032 0.000 2.461 351 N HA 0.018 4.758 4.740 -0.000 0.000 0.188 351 N C 1.381 176.871 175.510 -0.033 0.000 1.134 351 N CA 0.931 53.966 53.050 -0.026 0.000 0.878 351 N CB 0.508 38.984 38.487 -0.018 0.000 0.972 351 N HN 0.339 nan 8.380 nan 0.000 0.456 352 G N 0.879 109.651 108.800 -0.046 0.000 2.160 352 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 352 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 352 G C -0.122 174.732 174.900 -0.078 0.000 1.008 352 G CA 0.012 45.078 45.100 -0.058 0.000 0.724 352 G HN 0.377 nan 8.290 nan 0.000 0.514 353 Q N -0.979 118.774 119.800 -0.078 0.000 2.215 353 Q HA 0.609 4.949 4.340 -0.000 0.000 0.256 353 Q C 0.029 175.941 176.000 -0.148 0.000 0.972 353 Q CA -0.931 54.816 55.803 -0.093 0.000 0.889 353 Q CB 2.513 31.230 28.738 -0.034 0.000 1.281 353 Q HN 0.144 nan 8.270 nan 0.000 0.456 354 V N 3.343 123.112 119.914 -0.242 0.000 2.432 354 V HA 0.054 4.174 4.120 -0.000 0.000 0.271 354 V C 0.958 177.005 176.094 -0.078 0.000 1.046 354 V CA 0.180 62.264 62.300 -0.359 0.000 0.945 354 V CB 0.690 31.981 31.823 -0.888 0.000 0.992 354 V HN 0.748 nan 8.190 nan 0.000 0.471 355 L N 3.972 125.184 121.223 -0.018 0.000 2.307 355 L HA 0.437 4.777 4.340 -0.000 0.000 0.211 355 L C 1.150 178.210 176.870 0.317 0.000 1.099 355 L CA 1.084 56.005 54.840 0.135 0.000 0.816 355 L CB 0.054 42.084 42.059 -0.048 0.000 0.952 355 L HN 0.856 nan 8.230 nan 0.000 0.455 356 G N -1.293 107.650 108.800 0.240 0.000 2.340 356 G HA2 0.392 4.352 3.960 -0.000 0.000 0.299 356 G HA3 0.392 4.352 3.960 -0.000 0.000 0.299 356 G C -1.978 173.067 174.900 0.242 0.000 1.291 356 G CA -0.536 44.760 45.100 0.327 0.000 0.841 356 G HN -0.338 nan 8.290 nan 0.000 0.500 357 V N 0.591 120.680 119.914 0.292 0.000 2.409 357 V HA 0.478 4.598 4.120 -0.000 0.000 0.291 357 V C 0.438 176.713 176.094 0.302 0.000 1.020 357 V CA -0.732 61.756 62.300 0.314 0.000 0.848 357 V CB 1.404 33.457 31.823 0.383 0.000 0.990 357 V HN 0.677 nan 8.190 nan 0.000 0.430 358 V N 6.191 126.264 119.914 0.265 0.000 2.540 358 V HA 0.036 4.156 4.120 -0.000 0.000 0.297 358 V C 0.637 176.961 176.094 0.383 0.000 1.024 358 V CA 0.790 63.255 62.300 0.276 0.000 1.105 358 V CB 0.174 32.098 31.823 0.169 0.000 0.938 358 V HN 0.969 nan 8.190 nan 0.000 0.482 359 F N 2.875 122.934 119.950 0.182 0.000 2.925 359 F HA 0.729 5.255 4.527 -0.000 0.000 0.355 359 F C 0.469 176.374 175.800 0.175 0.000 1.073 359 F CA 0.182 58.290 58.000 0.180 0.000 1.127 359 F CB 0.237 39.343 39.000 0.177 0.000 1.123 359 F HN 0.605 nan 8.300 nan 0.000 0.551 360 G N 0.609 109.308 108.800 -0.168 0.000 2.489 360 G HA2 0.670 4.630 3.960 -0.000 0.000 0.305 360 G HA3 0.670 4.630 3.960 -0.000 0.000 0.305 360 G C -2.130 172.824 174.900 0.090 0.000 1.311 360 G CA -0.303 44.694 45.100 -0.172 0.000 0.813 360 G HN 0.710 nan 8.290 nan 0.000 0.480 361 A N -1.316 121.589 122.820 0.141 0.000 2.556 361 A HA 0.989 5.309 4.320 -0.000 0.000 0.294 361 A C 0.053 177.773 177.584 0.228 0.000 1.091 361 A CA 0.208 52.294 52.037 0.083 0.000 0.704 361 A CB 1.286 20.285 19.000 -0.001 0.000 1.300 361 A HN 2.404 nan 8.150 nan 0.000 0.406 362 A N 0.711 123.581 122.820 0.084 0.000 2.388 362 A HA 0.547 4.867 4.320 -0.000 0.000 0.257 362 A C 0.694 178.325 177.584 0.078 0.000 1.095 362 A CA -0.341 51.807 52.037 0.184 0.000 0.791 362 A CB -0.059 18.969 19.000 0.047 0.000 1.029 362 A HN 0.722 nan 8.150 nan 0.000 0.489 363 I N 1.331 121.948 120.570 0.078 0.000 2.494 363 I HA -0.054 4.116 4.170 -0.000 0.000 0.250 363 I C 2.430 178.560 176.117 0.022 0.000 1.112 363 I CA 2.062 63.382 61.300 0.034 0.000 1.438 363 I CB -1.484 36.530 38.000 0.024 0.000 1.111 363 I HN 0.832 nan 8.210 nan 0.000 0.431 364 D N 0.603 121.021 120.400 0.030 0.000 2.162 364 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 364 D C 1.065 177.371 176.300 0.010 0.000 0.964 364 D CA 0.955 54.966 54.000 0.019 0.000 0.847 364 D CB -0.746 40.068 40.800 0.024 0.000 0.988 364 D HN 0.472 nan 8.370 nan 0.000 0.480 365 D N -0.356 120.050 120.400 0.011 0.000 2.316 365 D HA 0.639 5.279 4.640 -0.000 0.000 0.245 365 D C 0.310 176.592 176.300 -0.031 0.000 1.171 365 D CA 0.142 54.135 54.000 -0.010 0.000 0.856 365 D CB 0.788 41.579 40.800 -0.016 0.000 1.090 365 D HN 0.750 nan 8.370 nan 0.000 0.476 366 A N 1.820 124.623 122.820 -0.029 0.000 2.425 366 A HA 0.513 4.833 4.320 -0.000 0.000 0.242 366 A C 1.251 178.803 177.584 -0.053 0.000 1.077 366 A CA 0.429 52.444 52.037 -0.036 0.000 0.781 366 A CB -0.048 18.936 19.000 -0.027 0.000 1.020 366 A HN 1.418 nan 8.150 nan 0.000 0.494 367 E N -0.825 119.340 120.200 -0.058 0.000 2.360 367 E HA -0.154 4.196 4.350 -0.000 0.000 0.238 367 E C -0.123 176.416 176.600 -0.101 0.000 1.186 367 E CA 1.499 57.857 56.400 -0.070 0.000 0.719 367 E CB -2.636 27.030 29.700 -0.057 0.000 1.236 367 E HN 0.967 nan 8.360 nan 0.000 0.386 368 T N -0.514 113.957 114.554 -0.138 0.000 2.847 368 T HA 0.630 4.980 4.350 -0.000 0.000 0.291 368 T C 0.440 174.932 174.700 -0.345 0.000 0.998 368 T CA -0.039 61.919 62.100 -0.236 0.000 0.967 368 T CB 1.808 70.522 68.868 -0.257 0.000 0.954 368 T HN 0.501 nan 8.240 nan 0.000 0.441 369 G N 1.650 110.249 108.800 -0.335 0.000 2.471 369 G HA2 0.739 4.699 3.960 -0.000 0.000 0.332 369 G HA3 0.739 4.699 3.960 -0.000 0.000 0.332 369 G C -1.314 173.314 174.900 -0.454 0.000 1.176 369 G CA -0.615 44.304 45.100 -0.302 0.000 0.949 369 G HN 0.523 nan 8.290 nan 0.000 0.488 370 F N -0.150 119.840 119.950 0.066 0.000 2.495 370 F HA 0.565 5.092 4.527 0.000 0.000 0.327 370 F C -0.016 175.975 175.800 0.319 0.000 1.103 370 F CA -0.835 57.270 58.000 0.174 0.000 0.949 370 F CB 2.718 41.797 39.000 0.133 0.000 1.142 370 F HN 0.173 nan 8.300 nan 0.000 0.457 371 V N 4.590 124.820 119.914 0.527 0.000 2.525 371 V HA 0.319 4.439 4.120 -0.000 0.000 0.299 371 V C -0.194 176.108 176.094 0.347 0.000 1.034 371 V CA -0.942 61.621 62.300 0.438 0.000 0.863 371 V CB 1.807 33.836 31.823 0.343 0.000 0.999 371 V HN 0.551 nan 8.190 nan 0.000 0.423 372 L N 4.798 126.140 121.223 0.199 0.000 2.513 372 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 372 L C 1.275 178.195 176.870 0.083 0.000 1.187 372 L CA 0.268 55.094 54.840 -0.023 0.000 0.895 372 L CB 0.499 42.453 42.059 -0.174 0.000 1.147 372 L HN 0.861 nan 8.230 nan 0.000 0.483 373 T N 0.122 114.664 114.554 -0.020 0.000 2.802 373 T HA 0.251 4.601 4.350 -0.000 0.000 0.305 373 T C 1.317 176.060 174.700 0.072 0.000 1.053 373 T CA -0.219 61.879 62.100 -0.003 0.000 1.058 373 T CB 1.332 70.061 68.868 -0.232 0.000 0.988 373 T HN 0.648 nan 8.240 nan 0.000 0.539 374 A N 1.734 124.647 122.820 0.154 0.000 1.917 374 A HA 0.077 4.397 4.320 -0.000 0.000 0.219 374 A C 2.521 180.062 177.584 -0.072 0.000 1.182 374 A CA 2.012 54.097 52.037 0.080 0.000 0.633 374 A CB -1.740 17.370 19.000 0.184 0.000 0.819 374 A HN 1.130 nan 8.150 nan 0.000 0.448 375 G N -0.619 108.154 108.800 -0.046 0.000 2.418 375 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 375 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 375 G C 1.440 176.287 174.900 -0.089 0.000 1.158 375 G CA 1.349 46.406 45.100 -0.072 0.000 0.771 375 G HN 0.584 nan 8.290 nan 0.000 0.545 376 E N 0.696 120.842 120.200 -0.090 0.000 2.058 376 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 376 E C 2.764 179.300 176.600 -0.106 0.000 0.997 376 E CA 1.810 58.148 56.400 -0.103 0.000 0.801 376 E CB -0.468 29.158 29.700 -0.123 0.000 0.746 376 E HN 0.371 nan 8.360 nan 0.000 0.450 377 V N -0.727 119.129 119.914 -0.097 0.000 2.295 377 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 377 V C 2.339 178.352 176.094 -0.136 0.000 1.049 377 V CA 2.139 64.379 62.300 -0.101 0.000 1.024 377 V CB -1.449 30.341 31.823 -0.053 0.000 0.648 377 V HN 0.319 nan 8.190 nan 0.000 0.447 378 A N 1.366 124.081 122.820 -0.174 0.000 1.908 378 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 378 A C 2.437 179.955 177.584 -0.110 0.000 1.181 378 A CA 2.303 54.243 52.037 -0.161 0.000 0.627 378 A CB -1.633 17.267 19.000 -0.166 0.000 0.818 378 A HN 0.782 nan 8.150 nan 0.000 0.445 379 G N -1.038 107.704 108.800 -0.097 0.000 2.421 379 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 379 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 379 G C 1.623 176.476 174.900 -0.078 0.000 1.171 379 G CA 0.986 46.038 45.100 -0.080 0.000 0.775 379 G HN 0.638 nan 8.290 nan 0.000 0.543 380 Q N -0.263 119.485 119.800 -0.087 0.000 2.084 380 Q HA 0.034 4.374 4.340 -0.000 0.000 0.202 380 Q C 2.712 178.663 176.000 -0.083 0.000 0.978 380 Q CA 0.862 56.613 55.803 -0.087 0.000 0.844 380 Q CB -0.271 28.409 28.738 -0.096 0.000 0.898 380 Q HN 0.432 nan 8.270 nan 0.000 0.426 381 L N 0.171 121.344 121.223 -0.083 0.000 2.046 381 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 381 L C 2.517 179.347 176.870 -0.066 0.000 1.077 381 L CA 0.994 55.790 54.840 -0.074 0.000 0.747 381 L CB -0.614 41.398 42.059 -0.078 0.000 0.896 381 L HN 0.225 nan 8.230 nan 0.000 0.432 382 A N -0.133 122.648 122.820 -0.066 0.000 1.933 382 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 382 A C 2.316 179.870 177.584 -0.051 0.000 1.175 382 A CA 1.582 53.586 52.037 -0.055 0.000 0.628 382 A CB -0.346 18.621 19.000 -0.054 0.000 0.814 382 A HN 0.300 nan 8.150 nan 0.000 0.444 383 K N -0.385 119.981 120.400 -0.056 0.000 2.103 383 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 383 K C 1.435 178.003 176.600 -0.053 0.000 1.048 383 K CA 1.701 57.956 56.287 -0.053 0.000 0.930 383 K CB -0.353 32.112 32.500 -0.058 0.000 0.716 383 K HN 0.822 nan 8.250 nan 0.000 0.444 384 I N -3.547 116.987 120.570 -0.060 0.000 3.904 384 I HA 0.318 4.488 4.170 -0.000 0.000 0.333 384 I C 0.555 176.645 176.117 -0.045 0.000 1.361 384 I CA 0.038 61.303 61.300 -0.058 0.000 1.116 384 I CB 0.412 38.365 38.000 -0.079 0.000 1.028 384 I HN 0.109 nan 8.210 nan 0.000 0.398 385 G N 1.535 110.310 108.800 -0.041 0.000 2.176 385 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.252 385 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.252 385 G C 0.280 175.161 174.900 -0.032 0.000 1.024 385 G CA 0.181 45.261 45.100 -0.033 0.000 0.755 385 G HN 0.935 nan 8.290 nan 0.000 0.507 386 A N 0.000 122.798 122.820 -0.037 0.000 2.254 386 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 386 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 386 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 386 A HN 0.000 nan 8.150 nan 0.000 0.486