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 3i3t_1_C DATA FIRST_RESID 211 DATA SEQUENCE HVGLRNLGNT CFLNAVLQCL SSTRPLRDFC LRRDFRQEVX XXXXXQELTE DATA SEQUENCE AFADVIGALW HPDSCEAVNP TRFRAVFQKY VPSFSGYSQQ DAQEFLKLLM DATA SEQUENCE ERLHLEINRR XXXXXXXXXX XXXXXXXXXX XXXXXXXXLS DDDRANLMWK DATA SEQUENCE RYLEREDSKI VDLFVGQLKS CLKCQACGYR STTFEVFCDL SLPIPKKGFA DATA SEQUENCE GGKVSLRDCF NLFTKEEELE SENAPVCDRC RQKTRSTKKL TVQRFPRILV DATA SEQUENCE LHLNRFSASR GSIKKSSVGV DFPLQRLSLG DFASXXXXSP VYQLYALCNH DATA SEQUENCE SGSVHYGHYT ALCRCQTGWH VYNDSRVSPV SENQVASSEG YVLFYQLM 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 211 H HA 0.000 nan 4.556 nan 0.000 0.296 211 H C 0.000 175.289 175.328 -0.065 0.000 0.993 211 H CA 0.000 55.958 56.048 -0.149 0.000 1.023 211 H CB 0.000 29.691 29.762 -0.118 0.000 1.292 212 V N 0.649 120.676 119.914 0.189 0.000 3.007 212 V HA 0.737 4.832 4.120 -0.043 0.000 0.311 212 V C 0.298 176.501 176.094 0.182 0.000 1.120 212 V CA -0.031 62.340 62.300 0.118 0.000 0.980 212 V CB 1.949 33.800 31.823 0.046 0.000 1.033 212 V HN 0.524 nan 8.190 nan 0.000 0.429 213 G N 2.655 111.535 108.800 0.134 0.000 2.795 213 G HA2 0.773 4.708 3.960 -0.043 0.000 0.267 213 G HA3 0.773 4.708 3.960 -0.043 0.000 0.267 213 G C -1.478 173.477 174.900 0.092 0.000 1.362 213 G CA -0.695 44.504 45.100 0.165 0.000 1.048 213 G HN 0.631 nan 8.290 nan 0.000 0.547 214 L N 0.074 121.342 121.223 0.076 0.000 2.431 214 L HA 0.469 4.783 4.340 -0.043 0.000 0.266 214 L C 0.105 176.999 176.870 0.039 0.000 0.978 214 L CA -1.021 53.840 54.840 0.035 0.000 0.822 214 L CB 2.333 44.392 42.059 -0.001 0.000 1.310 214 L HN 0.345 nan 8.230 nan 0.000 0.409 215 R N 1.513 122.034 120.500 0.034 0.000 2.623 215 R HA 0.033 4.347 4.340 -0.043 0.000 0.271 215 R C -0.351 175.970 176.300 0.035 0.000 1.043 215 R CA -0.048 56.076 56.100 0.040 0.000 1.083 215 R CB 0.229 30.554 30.300 0.042 0.000 0.974 215 R HN 0.564 nan 8.270 nan 0.000 0.436 216 N N 1.557 120.289 118.700 0.053 0.000 2.499 216 N HA 0.145 4.859 4.740 -0.043 0.000 0.281 216 N C 0.157 175.710 175.510 0.071 0.000 1.098 216 N CA -0.288 52.797 53.050 0.059 0.000 0.979 216 N CB 0.638 39.181 38.487 0.093 0.000 1.121 216 N HN 0.414 nan 8.380 nan 0.000 0.466 217 L N 2.287 123.557 121.223 0.077 0.000 3.122 217 L HA 0.459 4.774 4.340 -0.043 0.000 0.274 217 L C 0.359 177.365 176.870 0.227 0.000 1.222 217 L CA -0.386 54.529 54.840 0.123 0.000 1.028 217 L CB 0.444 42.557 42.059 0.090 0.000 1.386 217 L HN 0.802 nan 8.230 nan 0.000 0.578 218 G N 0.652 109.577 108.800 0.209 0.000 2.721 218 G HA2 -0.196 3.739 3.960 -0.043 0.000 0.462 218 G HA3 -0.196 3.739 3.960 -0.043 0.000 0.462 218 G C 0.132 175.212 174.900 0.300 0.000 1.062 218 G CA -0.224 45.057 45.100 0.302 0.000 1.233 218 G HN 0.469 nan 8.290 nan 0.000 0.545 219 N N -1.187 117.651 118.700 0.230 0.000 2.782 219 N HA -0.252 4.462 4.740 -0.043 0.000 0.251 219 N C 1.391 177.059 175.510 0.263 0.000 1.101 219 N CA 1.758 54.962 53.050 0.257 0.000 0.764 219 N CB -0.855 37.800 38.487 0.280 0.000 1.122 219 N HN 1.325 nan 8.380 nan 0.000 0.561 220 T N -3.339 111.254 114.554 0.066 0.000 3.278 220 T HA 0.186 4.510 4.350 -0.043 0.000 0.251 220 T C 1.863 176.288 174.700 -0.459 0.000 1.039 220 T CA 0.229 62.142 62.100 -0.311 0.000 0.935 220 T CB -0.931 67.766 68.868 -0.286 0.000 1.034 220 T HN 0.506 nan 8.240 nan 0.000 0.575 221 C N 0.590 119.816 119.300 -0.125 0.000 2.432 221 C HA 0.108 4.542 4.460 -0.043 0.000 0.282 221 C C 2.177 177.073 174.990 -0.156 0.000 1.388 221 C CA -0.320 58.626 59.018 -0.120 0.000 1.777 221 C CB -2.305 25.329 27.740 -0.177 0.000 1.882 221 C HN 0.714 nan 8.230 nan 0.000 0.520 222 F N 0.836 120.772 119.950 -0.023 0.000 2.502 222 F HA 0.223 4.723 4.527 -0.044 0.000 0.298 222 F C 1.844 177.432 175.800 -0.353 0.000 1.111 222 F CA 0.619 58.513 58.000 -0.177 0.000 1.445 222 F CB -0.714 38.244 39.000 -0.070 0.000 1.081 222 F HN 0.262 nan 8.300 nan 0.000 0.558 223 L N 0.065 120.552 121.223 -1.226 0.000 2.388 223 L HA 0.136 4.450 4.340 -0.043 0.000 0.209 223 L C 1.970 178.517 176.870 -0.539 0.000 1.061 223 L CA 0.782 54.882 54.840 -1.233 0.000 0.834 223 L CB -0.478 40.758 42.059 -1.372 0.000 1.029 223 L HN -0.077 nan 8.230 nan 0.000 0.473 224 N N 1.263 119.712 118.700 -0.418 0.000 2.018 224 N HA -0.224 4.490 4.740 -0.043 0.000 0.196 224 N C 1.810 177.247 175.510 -0.122 0.000 1.043 224 N CA 2.030 54.964 53.050 -0.194 0.000 0.856 224 N CB -0.660 37.758 38.487 -0.115 0.000 1.042 224 N HN 0.503 nan 8.380 nan 0.000 0.423 225 A N 0.342 123.109 122.820 -0.089 0.000 1.969 225 A HA -0.021 4.273 4.320 -0.043 0.000 0.218 225 A C 2.488 180.062 177.584 -0.016 0.000 1.169 225 A CA 1.043 53.074 52.037 -0.010 0.000 0.635 225 A CB -0.597 18.449 19.000 0.077 0.000 0.810 225 A HN 0.130 nan 8.150 nan 0.000 0.445 226 V N -0.310 119.618 119.914 0.022 0.000 2.379 226 V HA -0.178 3.917 4.120 -0.043 0.000 0.245 226 V C 2.447 178.590 176.094 0.082 0.000 1.044 226 V CA 1.564 63.949 62.300 0.142 0.000 1.036 226 V CB -0.627 31.440 31.823 0.407 0.000 0.664 226 V HN 0.468 nan 8.190 nan 0.000 0.453 227 L N -0.056 121.205 121.223 0.063 0.000 2.042 227 L HA -0.192 4.122 4.340 -0.043 0.000 0.210 227 L C 2.581 179.374 176.870 -0.128 0.000 1.076 227 L CA 1.810 56.639 54.840 -0.019 0.000 0.749 227 L CB -1.230 40.759 42.059 -0.117 0.000 0.893 227 L HN 0.372 nan 8.230 nan 0.000 0.432 228 Q N -1.471 118.214 119.800 -0.192 0.000 2.079 228 Q HA -0.162 4.152 4.340 -0.043 0.000 0.200 228 Q C 2.485 178.286 176.000 -0.332 0.000 0.974 228 Q CA 1.822 57.418 55.803 -0.344 0.000 0.840 228 Q CB -0.790 27.629 28.738 -0.531 0.000 0.898 228 Q HN 0.536 nan 8.270 nan 0.000 0.430 229 C N 0.618 119.715 119.300 -0.338 0.000 2.425 229 C HA -0.083 4.351 4.460 -0.043 0.000 0.277 229 C C 2.866 177.601 174.990 -0.425 0.000 1.280 229 C CA 0.356 59.025 59.018 -0.581 0.000 1.744 229 C CB -1.229 25.842 27.740 -1.114 0.000 1.989 229 C HN 0.400 nan 8.230 nan 0.000 0.491 230 L N 1.225 122.340 121.223 -0.180 0.000 2.027 230 L HA -0.127 4.187 4.340 -0.043 0.000 0.206 230 L C 2.834 179.744 176.870 0.065 0.000 1.074 230 L CA 1.920 56.797 54.840 0.062 0.000 0.745 230 L CB -0.794 41.430 42.059 0.276 0.000 0.898 230 L HN 0.429 nan 8.230 nan 0.000 0.433 231 S N -0.702 114.975 115.700 -0.039 0.000 2.419 231 S HA -0.167 4.277 4.470 -0.043 0.000 0.235 231 S C 1.927 176.527 174.600 -0.001 0.000 1.019 231 S CA 1.660 59.828 58.200 -0.053 0.000 0.982 231 S CB -0.249 62.877 63.200 -0.123 0.000 0.789 231 S HN 0.398 nan 8.310 nan 0.000 0.490 232 S N 0.894 116.582 115.700 -0.019 0.000 2.607 232 S HA 0.085 4.529 4.470 -0.043 0.000 0.224 232 S C 0.459 175.157 174.600 0.162 0.000 0.969 232 S CA 0.404 58.642 58.200 0.063 0.000 0.927 232 S CB -0.167 63.059 63.200 0.043 0.000 0.772 232 S HN 0.576 nan 8.310 nan 0.000 0.533 233 T N 2.844 117.501 114.554 0.170 0.000 2.997 233 T HA 0.255 4.580 4.350 -0.043 0.000 0.311 233 T C 1.002 175.720 174.700 0.030 0.000 1.079 233 T CA -0.350 61.829 62.100 0.131 0.000 0.982 233 T CB 0.625 69.683 68.868 0.315 0.000 1.032 233 T HN 0.226 nan 8.240 nan 0.000 0.581 234 R N 2.973 123.434 120.500 -0.064 0.000 2.091 234 R HA -0.073 4.241 4.340 -0.043 0.000 0.238 234 R C -0.535 175.759 176.300 -0.010 0.000 1.136 234 R CA 1.407 57.491 56.100 -0.026 0.000 0.959 234 R CB -0.952 29.323 30.300 -0.043 0.000 0.856 234 R HN 0.437 nan 8.270 nan 0.000 0.437 235 P HA -0.125 nan 4.420 nan 0.000 0.219 235 P C 1.184 178.515 177.300 0.051 0.000 1.150 235 P CA 0.851 63.945 63.100 -0.011 0.000 0.814 235 P CB 0.069 31.731 31.700 -0.063 0.000 0.787 236 L N -0.008 121.257 121.223 0.071 0.000 2.072 236 L HA -0.007 4.307 4.340 -0.043 0.000 0.205 236 L C 2.701 179.718 176.870 0.246 0.000 1.079 236 L CA 1.635 56.589 54.840 0.189 0.000 0.752 236 L CB -0.900 41.315 42.059 0.261 0.000 0.906 236 L HN -0.249 nan 8.230 nan 0.000 0.436 237 R N -0.375 120.209 120.500 0.139 0.000 2.080 237 R HA -0.193 4.122 4.340 -0.043 0.000 0.236 237 R C 1.906 178.199 176.300 -0.011 0.000 1.137 237 R CA 2.129 58.260 56.100 0.050 0.000 0.943 237 R CB -0.460 29.847 30.300 0.012 0.000 0.846 237 R HN 0.416 nan 8.270 nan 0.000 0.431 238 D N 0.100 120.490 120.400 -0.017 0.000 2.104 238 D HA -0.208 4.406 4.640 -0.043 0.000 0.194 238 D C 1.634 177.946 176.300 0.020 0.000 0.994 238 D CA 1.179 55.143 54.000 -0.060 0.000 0.830 238 D CB -0.564 40.215 40.800 -0.035 0.000 0.959 238 D HN 0.177 nan 8.370 nan 0.000 0.452 239 F N 1.508 121.448 119.950 -0.016 0.000 2.063 239 F HA -0.355 4.147 4.527 -0.042 0.000 0.298 239 F C 2.411 178.264 175.800 0.089 0.000 1.105 239 F CA 1.390 59.415 58.000 0.041 0.000 1.215 239 F CB -0.504 38.555 39.000 0.099 0.000 0.972 239 F HN 0.028 nan 8.300 nan 0.000 0.483 240 C N 0.220 119.646 119.300 0.209 0.000 2.436 240 C HA -0.154 4.281 4.460 -0.043 0.000 0.277 240 C C 2.848 177.826 174.990 -0.020 0.000 1.241 240 C CA 1.054 60.177 59.018 0.176 0.000 1.721 240 C CB -1.413 26.443 27.740 0.194 0.000 2.043 240 C HN 0.516 nan 8.230 nan 0.000 0.472 241 L N 0.148 121.281 121.223 -0.150 0.000 2.127 241 L HA -0.162 4.153 4.340 -0.043 0.000 0.211 241 L C 2.710 179.421 176.870 -0.265 0.000 1.089 241 L CA 1.508 56.184 54.840 -0.272 0.000 0.757 241 L CB -0.498 41.257 42.059 -0.507 0.000 0.899 241 L HN 0.391 nan 8.230 nan 0.000 0.434 242 R N -0.356 119.988 120.500 -0.261 0.000 2.275 242 R HA 0.068 4.382 4.340 -0.043 0.000 0.199 242 R C 0.235 176.317 176.300 -0.363 0.000 0.989 242 R CA -0.080 55.858 56.100 -0.271 0.000 1.016 242 R CB 0.161 30.326 30.300 -0.225 0.000 0.918 242 R HN 0.188 nan 8.270 nan 0.000 0.473 243 R N 0.576 120.788 120.500 -0.480 0.000 3.525 243 R HA -0.180 4.135 4.340 -0.043 0.000 0.276 243 R C -0.589 175.115 176.300 -0.994 0.000 1.116 243 R CA 0.762 56.320 56.100 -0.902 0.000 0.745 243 R CB -1.951 27.949 30.300 -0.667 0.000 1.185 243 R HN 0.306 nan 8.270 nan 0.000 0.454 244 D N 0.390 120.276 120.400 -0.858 0.000 2.309 244 D HA -0.134 4.480 4.640 -0.043 0.000 0.212 244 D C 1.675 177.580 176.300 -0.659 0.000 0.968 244 D CA 1.452 55.048 54.000 -0.674 0.000 0.882 244 D CB -0.270 40.236 40.800 -0.490 0.000 0.918 244 D HN 0.560 nan 8.370 nan 0.000 0.503 245 F N 0.405 119.951 119.950 -0.672 0.000 2.325 245 F HA 0.115 4.616 4.527 -0.043 0.000 0.299 245 F C 2.261 178.002 175.800 -0.098 0.000 1.090 245 F CA 0.188 58.028 58.000 -0.267 0.000 1.392 245 F CB -0.827 38.097 39.000 -0.126 0.000 1.053 245 F HN -0.256 nan 8.300 nan 0.000 0.521 246 R N 0.417 120.669 120.500 -0.414 0.000 2.119 246 R HA -0.148 4.166 4.340 -0.043 0.000 0.246 246 R C 1.965 178.213 176.300 -0.087 0.000 1.146 246 R CA 1.980 57.963 56.100 -0.195 0.000 0.962 246 R CB -0.388 29.698 30.300 -0.358 0.000 0.863 246 R HN 0.382 nan 8.270 nan 0.000 0.442 247 Q N -0.291 119.439 119.800 -0.116 0.000 2.319 247 Q HA 0.023 4.337 4.340 -0.043 0.000 0.202 247 Q C 1.093 177.094 176.000 0.003 0.000 0.896 247 Q CA 0.292 56.062 55.803 -0.054 0.000 0.942 247 Q CB 0.738 29.432 28.738 -0.074 0.000 1.083 247 Q HN 0.338 nan 8.270 nan 0.000 0.510 248 E N 0.716 120.946 120.200 0.051 0.000 2.333 248 E HA -0.028 4.296 4.350 -0.043 0.000 0.198 248 E C 0.900 177.538 176.600 0.063 0.000 1.007 248 E CA 0.193 56.653 56.400 0.099 0.000 0.845 248 E CB -0.157 29.666 29.700 0.204 0.000 0.766 248 E HN -0.017 nan 8.360 nan 0.000 0.507 257 E N 0.733 120.905 120.200 -0.047 0.000 2.051 257 E HA -0.168 4.157 4.350 -0.043 0.000 0.192 257 E C 1.566 178.180 176.600 0.022 0.000 0.991 257 E CA 1.090 57.510 56.400 0.032 0.000 0.799 257 E CB 0.316 30.100 29.700 0.140 0.000 0.748 257 E HN 0.314 nan 8.360 nan 0.000 0.449 258 L N 0.639 121.805 121.223 -0.095 0.000 2.109 258 L HA -0.084 4.230 4.340 -0.043 0.000 0.207 258 L C 2.197 179.108 176.870 0.069 0.000 1.086 258 L CA 1.704 56.544 54.840 0.001 0.000 0.760 258 L CB -0.577 41.401 42.059 -0.135 0.000 0.910 258 L HN 0.065 nan 8.230 nan 0.000 0.437 259 T N -0.370 114.116 114.554 -0.114 0.000 2.699 259 T HA -0.178 4.146 4.350 -0.043 0.000 0.268 259 T C 1.592 176.175 174.700 -0.195 0.000 1.036 259 T CA 1.753 63.696 62.100 -0.262 0.000 1.147 259 T CB -0.245 68.242 68.868 -0.636 0.000 0.862 259 T HN 0.428 nan 8.240 nan 0.000 0.446 260 E N 0.644 120.799 120.200 -0.076 0.000 2.371 260 E HA 0.172 4.496 4.350 -0.043 0.000 0.194 260 E C 2.279 178.974 176.600 0.157 0.000 1.012 260 E CA 0.566 57.026 56.400 0.101 0.000 0.860 260 E CB -0.034 29.749 29.700 0.139 0.000 0.811 260 E HN 0.544 nan 8.360 nan 0.000 0.502 261 A N 0.549 123.499 122.820 0.216 0.000 1.997 261 A HA 0.007 4.301 4.320 -0.043 0.000 0.212 261 A C 1.836 179.646 177.584 0.377 0.000 1.178 261 A CA 0.003 52.226 52.037 0.310 0.000 0.698 261 A CB -0.418 18.796 19.000 0.356 0.000 0.842 261 A HN 0.209 nan 8.150 nan 0.000 0.458 262 F N 1.518 121.610 119.950 0.238 0.000 2.026 262 F HA -0.115 4.386 4.527 -0.044 0.000 0.296 262 F C 2.563 178.323 175.800 -0.067 0.000 1.133 262 F CA 1.657 59.633 58.000 -0.039 0.000 1.188 262 F CB -0.711 38.310 39.000 0.034 0.000 0.968 262 F HN 0.254 nan 8.300 nan 0.000 0.476 263 A N 0.592 123.425 122.820 0.022 0.000 1.929 263 A HA -0.366 3.928 4.320 -0.043 0.000 0.221 263 A C 1.631 179.153 177.584 -0.105 0.000 1.211 263 A CA 2.615 54.646 52.037 -0.010 0.000 0.657 263 A CB -1.581 17.573 19.000 0.256 0.000 0.827 263 A HN 0.711 nan 8.150 nan 0.000 0.462 264 D N -1.476 118.901 120.400 -0.038 0.000 2.339 264 D HA 0.144 4.759 4.640 -0.043 0.000 0.217 264 D C 1.218 177.466 176.300 -0.087 0.000 1.050 264 D CA 0.625 54.600 54.000 -0.042 0.000 0.856 264 D CB -0.292 40.521 40.800 0.021 0.000 0.922 264 D HN 0.215 nan 8.370 nan 0.000 0.518 265 V N 0.685 120.485 119.914 -0.190 0.000 2.283 265 V HA -0.187 3.907 4.120 -0.043 0.000 0.243 265 V C 2.296 178.244 176.094 -0.242 0.000 1.039 265 V CA 0.853 63.017 62.300 -0.227 0.000 1.016 265 V CB -0.388 31.206 31.823 -0.382 0.000 0.650 265 V HN 0.180 nan 8.190 nan 0.000 0.449 266 I N 1.562 121.895 120.570 -0.395 0.000 2.300 266 I HA -0.233 3.911 4.170 -0.043 0.000 0.252 266 I C 2.444 178.484 176.117 -0.129 0.000 1.119 266 I CA 1.979 63.087 61.300 -0.322 0.000 1.384 266 I CB -1.918 35.799 38.000 -0.472 0.000 1.062 266 I HN 0.369 nan 8.210 nan 0.000 0.426 267 G N 0.162 108.897 108.800 -0.108 0.000 2.424 267 G HA2 -0.134 3.801 3.960 -0.043 0.000 0.214 267 G HA3 -0.134 3.801 3.960 -0.043 0.000 0.214 267 G C 1.865 176.809 174.900 0.075 0.000 1.202 267 G CA 1.065 46.156 45.100 -0.015 0.000 0.793 267 G HN 0.483 nan 8.290 nan 0.000 0.534 268 A N 0.686 123.523 122.820 0.029 0.000 1.954 268 A HA -0.136 4.158 4.320 -0.043 0.000 0.222 268 A C 2.325 179.940 177.584 0.052 0.000 1.199 268 A CA 1.740 53.798 52.037 0.035 0.000 0.657 268 A CB -0.553 18.449 19.000 0.004 0.000 0.823 268 A HN 0.387 nan 8.150 nan 0.000 0.463 269 L N -2.728 118.523 121.223 0.048 0.000 2.610 269 L HA -0.056 4.258 4.340 -0.043 0.000 0.232 269 L C 2.072 179.035 176.870 0.155 0.000 1.149 269 L CA 0.324 55.203 54.840 0.065 0.000 0.872 269 L CB -0.238 41.828 42.059 0.011 0.000 0.992 269 L HN 0.802 nan 8.230 nan 0.000 0.447 270 W N 0.262 121.564 121.300 0.003 0.000 2.651 270 W HA -0.026 4.608 4.660 -0.043 0.000 0.311 270 W C 0.820 177.479 176.519 0.233 0.000 1.114 270 W CA 1.006 58.391 57.345 0.066 0.000 1.490 270 W CB 0.106 29.554 29.460 -0.020 0.000 1.182 270 W HN -0.029 nan 8.180 nan 0.000 0.495 271 H N 1.205 119.944 119.070 -0.551 0.000 2.439 271 H HA 0.355 4.885 4.556 -0.043 0.000 0.239 271 H C -2.223 172.861 175.328 -0.407 0.000 1.432 271 H CA -2.676 52.932 56.048 -0.733 0.000 1.373 271 H CB -0.526 28.567 29.762 -1.115 0.000 1.463 271 H HN -0.071 nan 8.280 nan 0.000 0.530 272 P HA 0.072 nan 4.420 nan 0.000 0.276 272 P C 0.291 177.428 177.300 -0.271 0.000 1.230 272 P CA -0.347 62.616 63.100 -0.229 0.000 0.776 272 P CB 1.843 33.415 31.700 -0.213 0.000 0.888 273 D N 0.745 121.051 120.400 -0.157 0.000 2.146 273 D HA -0.081 4.533 4.640 -0.043 0.000 0.209 273 D C 0.914 177.146 176.300 -0.114 0.000 0.973 273 D CA 0.809 54.729 54.000 -0.134 0.000 0.860 273 D CB -1.168 39.584 40.800 -0.081 0.000 1.015 273 D HN 0.433 nan 8.370 nan 0.000 0.465 274 S N -1.048 114.605 115.700 -0.080 0.000 2.634 274 S HA 0.207 4.652 4.470 -0.043 0.000 0.261 274 S C 1.068 175.630 174.600 -0.062 0.000 1.271 274 S CA -0.551 57.616 58.200 -0.056 0.000 0.985 274 S CB 1.239 64.419 63.200 -0.032 0.000 0.968 274 S HN 0.383 nan 8.310 nan 0.000 0.568 275 C N 0.854 120.134 119.300 -0.034 0.000 2.791 275 C HA 0.327 4.762 4.460 -0.043 0.000 0.270 275 C C 0.816 175.803 174.990 -0.005 0.000 1.257 275 C CA -0.320 58.688 59.018 -0.018 0.000 1.699 275 C CB -1.653 26.085 27.740 -0.003 0.000 1.904 275 C HN 0.768 nan 8.230 nan 0.000 0.603 276 E N 1.864 122.061 120.200 -0.006 0.000 2.765 276 E HA 0.066 4.390 4.350 -0.043 0.000 0.256 276 E C 0.415 177.022 176.600 0.012 0.000 0.935 276 E CA 0.280 56.682 56.400 0.005 0.000 0.954 276 E CB 0.506 30.208 29.700 0.004 0.000 0.908 276 E HN 0.547 nan 8.360 nan 0.000 0.500 277 A N 3.681 126.514 122.820 0.022 0.000 2.462 277 A HA 0.159 4.453 4.320 -0.043 0.000 0.243 277 A C 0.253 177.853 177.584 0.026 0.000 1.076 277 A CA -0.488 51.567 52.037 0.031 0.000 0.773 277 A CB 0.511 19.534 19.000 0.038 0.000 1.010 277 A HN 0.399 nan 8.150 nan 0.000 0.493 278 V N 2.867 122.796 119.914 0.025 0.000 2.715 278 V HA 0.045 4.140 4.120 -0.043 0.000 0.299 278 V C 0.636 176.744 176.094 0.023 0.000 1.054 278 V CA -0.227 62.083 62.300 0.017 0.000 1.077 278 V CB 0.849 32.674 31.823 0.003 0.000 0.972 278 V HN 0.906 nan 8.190 nan 0.000 0.484 279 N N 6.204 124.921 118.700 0.030 0.000 2.457 279 N HA 0.365 5.080 4.740 -0.043 0.000 0.250 279 N C -2.002 173.542 175.510 0.057 0.000 0.982 279 N CA -1.958 51.117 53.050 0.042 0.000 0.941 279 N CB 1.692 40.207 38.487 0.046 0.000 1.120 279 N HN 0.350 nan 8.380 nan 0.000 0.505 280 P HA 0.198 nan 4.420 nan 0.000 0.249 280 P C 0.699 178.095 177.300 0.161 0.000 1.583 280 P CA -0.104 63.071 63.100 0.125 0.000 0.988 280 P CB 0.275 32.046 31.700 0.119 0.000 1.530 281 T N 0.788 115.409 114.554 0.112 0.000 2.597 281 T HA -0.239 4.085 4.350 -0.043 0.000 0.267 281 T C 1.920 176.690 174.700 0.116 0.000 1.053 281 T CA 2.004 64.163 62.100 0.100 0.000 1.165 281 T CB -0.263 68.654 68.868 0.081 0.000 0.863 281 T HN 0.161 nan 8.240 nan 0.000 0.427 282 R N 0.775 121.354 120.500 0.132 0.000 2.080 282 R HA -0.062 4.253 4.340 -0.043 0.000 0.236 282 R C 2.048 178.443 176.300 0.159 0.000 1.137 282 R CA 1.635 57.813 56.100 0.129 0.000 0.943 282 R CB -1.286 29.089 30.300 0.126 0.000 0.846 282 R HN 0.422 nan 8.270 nan 0.000 0.431 283 F N 1.609 121.621 119.950 0.104 0.000 2.091 283 F HA -0.234 4.267 4.527 -0.043 0.000 0.299 283 F C 2.377 178.300 175.800 0.205 0.000 1.103 283 F CA 2.339 60.427 58.000 0.148 0.000 1.228 283 F CB -0.414 38.661 39.000 0.124 0.000 0.984 283 F HN 0.067 nan 8.300 nan 0.000 0.477 284 R N 0.736 121.195 120.500 -0.067 0.000 2.092 284 R HA -0.094 4.221 4.340 -0.043 0.000 0.231 284 R C 2.281 178.576 176.300 -0.007 0.000 1.119 284 R CA 1.191 57.246 56.100 -0.075 0.000 0.970 284 R CB -0.802 29.524 30.300 0.043 0.000 0.864 284 R HN 0.410 nan 8.270 nan 0.000 0.440 285 A N 0.802 123.628 122.820 0.010 0.000 1.873 285 A HA -0.148 4.147 4.320 -0.043 0.000 0.218 285 A C 2.364 179.945 177.584 -0.007 0.000 1.193 285 A CA 1.988 54.031 52.037 0.011 0.000 0.629 285 A CB -0.839 18.177 19.000 0.027 0.000 0.826 285 A HN 0.210 nan 8.150 nan 0.000 0.447 286 V N -1.023 118.891 119.914 0.001 0.000 2.332 286 V HA -0.270 3.824 4.120 -0.043 0.000 0.248 286 V C 2.326 178.452 176.094 0.053 0.000 1.055 286 V CA 2.235 64.564 62.300 0.048 0.000 1.038 286 V CB -1.093 30.798 31.823 0.114 0.000 0.651 286 V HN 0.642 nan 8.190 nan 0.000 0.450 287 F N 2.010 121.831 119.950 -0.214 0.000 2.126 287 F HA -0.253 4.249 4.527 -0.042 0.000 0.299 287 F C 2.548 178.339 175.800 -0.016 0.000 1.096 287 F CA 2.273 60.169 58.000 -0.173 0.000 1.255 287 F CB -0.392 38.404 39.000 -0.340 0.000 0.997 287 F HN 0.358 nan 8.300 nan 0.000 0.479 288 Q N 0.299 120.014 119.800 -0.142 0.000 2.451 288 Q HA -0.099 4.215 4.340 -0.043 0.000 0.206 288 Q C 1.872 177.758 176.000 -0.189 0.000 0.947 288 Q CA 0.962 56.658 55.803 -0.178 0.000 0.937 288 Q CB -0.359 28.426 28.738 0.078 0.000 1.025 288 Q HN 0.526 nan 8.270 nan 0.000 0.511 289 K N 0.494 120.777 120.400 -0.196 0.000 2.103 289 K HA -0.112 4.183 4.320 -0.043 0.000 0.204 289 K C 0.723 177.065 176.600 -0.431 0.000 1.052 289 K CA 1.101 57.210 56.287 -0.296 0.000 0.945 289 K CB -0.037 32.260 32.500 -0.338 0.000 0.722 289 K HN 0.240 nan 8.250 nan 0.000 0.443 290 Y N -0.350 119.806 120.300 -0.241 0.000 2.466 290 Y HA 0.216 4.740 4.550 -0.043 0.000 0.272 290 Y C -0.130 175.586 175.900 -0.307 0.000 1.169 290 Y CA -0.192 57.767 58.100 -0.234 0.000 1.285 290 Y CB 1.184 39.522 38.460 -0.203 0.000 1.078 290 Y HN -0.196 nan 8.280 nan 0.000 0.523 291 V N 1.668 121.387 119.914 -0.326 0.000 2.703 291 V HA 0.137 4.231 4.120 -0.043 0.000 0.290 291 V C -1.830 174.132 176.094 -0.221 0.000 1.035 291 V CA -1.063 61.002 62.300 -0.392 0.000 1.185 291 V CB 1.091 32.380 31.823 -0.890 0.000 1.178 291 V HN -0.021 nan 8.190 nan 0.000 0.562 292 P HA -0.204 nan 4.420 nan 0.000 0.218 292 P C 1.782 179.109 177.300 0.044 0.000 1.146 292 P CA 1.920 64.995 63.100 -0.041 0.000 0.820 292 P CB 0.146 31.820 31.700 -0.045 0.000 0.778 293 S N -1.779 113.979 115.700 0.095 0.000 2.500 293 S HA -0.101 4.344 4.470 -0.043 0.000 0.239 293 S C 1.145 175.916 174.600 0.285 0.000 0.989 293 S CA 0.597 58.900 58.200 0.173 0.000 0.951 293 S CB -1.252 62.069 63.200 0.202 0.000 0.759 293 S HN -0.041 nan 8.310 nan 0.000 0.523 294 F N 3.254 123.229 119.950 0.042 0.000 2.730 294 F HA 0.413 4.914 4.527 -0.043 0.000 0.295 294 F C 1.193 177.062 175.800 0.115 0.000 1.143 294 F CA -1.315 56.777 58.000 0.152 0.000 1.367 294 F CB -0.407 38.861 39.000 0.447 0.000 0.970 294 F HN 0.251 nan 8.300 nan 0.000 0.514 295 S N -0.756 115.032 115.700 0.147 0.000 2.632 295 S HA 0.817 5.261 4.470 -0.043 0.000 0.271 295 S C 0.546 175.166 174.600 0.034 0.000 1.260 295 S CA 0.195 58.438 58.200 0.072 0.000 1.010 295 S CB 1.666 64.892 63.200 0.043 0.000 0.965 295 S HN 0.749 nan 8.310 nan 0.000 0.534 296 G N 0.972 109.764 108.800 -0.012 0.000 2.472 296 G HA2 -0.123 3.812 3.960 -0.043 0.000 0.205 296 G HA3 -0.123 3.812 3.960 -0.043 0.000 0.205 296 G C -0.651 174.185 174.900 -0.106 0.000 1.270 296 G CA -0.044 45.085 45.100 0.048 0.000 0.974 296 G HN 0.940 nan 8.290 nan 0.000 0.542 297 Y N 1.397 121.742 120.300 0.074 0.000 2.738 297 Y HA 0.457 4.981 4.550 -0.043 0.000 0.249 297 Y C 1.528 177.481 175.900 0.088 0.000 1.157 297 Y CA 0.215 58.371 58.100 0.094 0.000 1.189 297 Y CB 0.508 39.013 38.460 0.075 0.000 1.262 297 Y HN 0.670 nan 8.280 nan 0.000 0.554 298 S N 0.743 116.533 115.700 0.150 0.000 2.573 298 S HA 0.100 4.544 4.470 -0.043 0.000 0.277 298 S C 0.205 174.846 174.600 0.068 0.000 1.346 298 S CA -0.770 57.479 58.200 0.081 0.000 1.034 298 S CB 0.798 63.999 63.200 0.002 0.000 0.879 298 S HN 0.299 nan 8.310 nan 0.000 0.528 299 Q N 0.756 120.603 119.800 0.078 0.000 2.492 299 Q HA 0.360 4.674 4.340 -0.043 0.000 0.238 299 Q C -0.180 175.716 176.000 -0.173 0.000 1.045 299 Q CA -0.053 55.797 55.803 0.079 0.000 0.934 299 Q CB 0.292 29.128 28.738 0.163 0.000 1.276 299 Q HN 0.629 nan 8.270 nan 0.000 0.521 300 Q N 0.105 119.708 119.800 -0.329 0.000 2.630 300 Q HA 0.170 4.485 4.340 -0.043 0.000 0.295 300 Q C -2.032 173.807 176.000 -0.269 0.000 0.944 300 Q CA -0.572 54.855 55.803 -0.627 0.000 0.766 300 Q CB 1.756 29.581 28.738 -1.522 0.000 1.471 300 Q HN 0.574 nan 8.270 nan 0.000 0.416 301 D N 0.270 120.597 120.400 -0.122 0.000 2.210 301 D HA 0.460 5.075 4.640 -0.043 0.000 0.249 301 D C -0.127 176.296 176.300 0.206 0.000 1.078 301 D CA 0.493 54.590 54.000 0.163 0.000 0.875 301 D CB 1.884 42.806 40.800 0.204 0.000 1.175 301 D HN 0.659 nan 8.370 nan 0.000 0.440 302 A N 3.700 126.611 122.820 0.152 0.000 1.898 302 A HA -0.195 4.099 4.320 -0.043 0.000 0.214 302 A C 1.940 179.630 177.584 0.176 0.000 1.183 302 A CA 1.564 53.619 52.037 0.030 0.000 0.622 302 A CB -0.471 18.224 19.000 -0.509 0.000 0.824 302 A HN 0.683 nan 8.150 nan 0.000 0.444 303 Q N 0.381 120.259 119.800 0.130 0.000 2.291 303 Q HA -0.135 4.180 4.340 -0.043 0.000 0.205 303 Q C 1.655 177.618 176.000 -0.063 0.000 0.970 303 Q CA 2.021 57.769 55.803 -0.093 0.000 0.876 303 Q CB -0.353 28.118 28.738 -0.444 0.000 0.935 303 Q HN 0.757 nan 8.270 nan 0.000 0.455 304 E N -0.416 119.836 120.200 0.086 0.000 2.051 304 E HA -0.157 4.167 4.350 -0.043 0.000 0.189 304 E C 1.583 178.249 176.600 0.111 0.000 0.979 304 E CA 0.798 57.269 56.400 0.119 0.000 0.803 304 E CB -0.309 29.545 29.700 0.256 0.000 0.761 304 E HN 0.455 nan 8.360 nan 0.000 0.451 305 F N 1.983 122.022 119.950 0.148 0.000 2.025 305 F HA -0.264 4.237 4.527 -0.044 0.000 0.297 305 F C 2.116 177.866 175.800 -0.083 0.000 1.132 305 F CA 1.946 59.959 58.000 0.021 0.000 1.191 305 F CB -0.781 38.408 39.000 0.316 0.000 0.963 305 F HN 0.201 nan 8.300 nan 0.000 0.481 306 L N 0.777 121.809 121.223 -0.318 0.000 2.187 306 L HA -0.182 4.132 4.340 -0.043 0.000 0.213 306 L C 2.309 178.957 176.870 -0.370 0.000 1.100 306 L CA 2.158 56.745 54.840 -0.420 0.000 0.765 306 L CB -0.925 41.060 42.059 -0.122 0.000 0.904 306 L HN 0.330 nan 8.230 nan 0.000 0.437 307 K N -1.082 119.157 120.400 -0.270 0.000 2.076 307 K HA -0.084 4.210 4.320 -0.043 0.000 0.204 307 K C 1.849 178.325 176.600 -0.207 0.000 1.051 307 K CA 1.045 57.198 56.287 -0.222 0.000 0.949 307 K CB -0.054 32.349 32.500 -0.162 0.000 0.726 307 K HN 0.270 nan 8.250 nan 0.000 0.443 308 L N 1.214 122.312 121.223 -0.209 0.000 2.376 308 L HA -0.039 4.275 4.340 -0.043 0.000 0.219 308 L C 1.919 178.699 176.870 -0.148 0.000 1.133 308 L CA 0.968 55.712 54.840 -0.161 0.000 0.816 308 L CB -0.624 41.333 42.059 -0.170 0.000 0.933 308 L HN 0.271 nan 8.230 nan 0.000 0.449 309 L N -1.364 119.674 121.223 -0.308 0.000 2.127 309 L HA -0.030 4.284 4.340 -0.043 0.000 0.203 309 L C 2.306 179.006 176.870 -0.284 0.000 1.080 309 L CA 1.370 56.020 54.840 -0.317 0.000 0.768 309 L CB -0.238 41.397 42.059 -0.708 0.000 0.924 309 L HN 0.144 nan 8.230 nan 0.000 0.444 310 M N -0.688 118.730 119.600 -0.304 0.000 2.159 310 M HA -0.197 4.257 4.480 -0.043 0.000 0.263 310 M C 2.078 178.304 176.300 -0.123 0.000 1.063 310 M CA 1.713 56.865 55.300 -0.247 0.000 1.110 310 M CB -0.410 32.010 32.600 -0.300 0.000 1.374 310 M HN 0.315 nan 8.290 nan 0.000 0.411 311 E N -0.161 119.976 120.200 -0.105 0.000 2.070 311 E HA -0.254 4.070 4.350 -0.043 0.000 0.197 311 E C 2.096 178.678 176.600 -0.029 0.000 1.004 311 E CA 1.238 57.620 56.400 -0.031 0.000 0.805 311 E CB -0.112 29.560 29.700 -0.046 0.000 0.744 311 E HN 0.216 nan 8.360 nan 0.000 0.451 312 R N 0.752 121.198 120.500 -0.091 0.000 2.062 312 R HA -0.113 4.202 4.340 -0.043 0.000 0.231 312 R C 2.165 178.372 176.300 -0.155 0.000 1.136 312 R CA 0.992 57.010 56.100 -0.137 0.000 0.948 312 R CB -0.913 29.292 30.300 -0.159 0.000 0.845 312 R HN 0.075 nan 8.270 nan 0.000 0.430 313 L N 0.452 121.580 121.223 -0.158 0.000 1.991 313 L HA -0.270 4.045 4.340 -0.043 0.000 0.221 313 L C 2.406 179.240 176.870 -0.060 0.000 1.079 313 L CA 2.522 57.268 54.840 -0.156 0.000 0.778 313 L CB -1.529 40.396 42.059 -0.223 0.000 0.893 313 L HN 0.442 nan 8.230 nan 0.000 0.437 314 H N -1.220 117.785 119.070 -0.108 0.000 2.289 314 H HA -0.227 4.304 4.556 -0.042 0.000 0.294 314 H C 2.099 177.386 175.328 -0.067 0.000 1.095 314 H CA 2.233 58.240 56.048 -0.068 0.000 1.256 314 H CB -0.421 29.307 29.762 -0.056 0.000 1.359 314 H HN 0.155 nan 8.280 nan 0.000 0.487 315 L N 1.073 122.133 121.223 -0.272 0.000 1.971 315 L HA -0.184 4.131 4.340 -0.043 0.000 0.215 315 L C 2.285 179.022 176.870 -0.221 0.000 1.072 315 L CA 2.345 57.005 54.840 -0.300 0.000 0.758 315 L CB -0.764 41.184 42.059 -0.184 0.000 0.889 315 L HN 0.502 nan 8.230 nan 0.000 0.433 316 E N -0.719 119.379 120.200 -0.171 0.000 2.265 316 E HA -0.165 4.159 4.350 -0.043 0.000 0.196 316 E C 1.759 178.322 176.600 -0.062 0.000 0.996 316 E CA 1.460 57.782 56.400 -0.129 0.000 0.832 316 E CB -0.176 29.427 29.700 -0.161 0.000 0.756 316 E HN 0.734 nan 8.360 nan 0.000 0.491 317 I N -2.058 118.487 120.570 -0.042 0.000 4.025 317 I HA 0.210 4.355 4.170 -0.043 0.000 0.336 317 I C 0.351 176.490 176.117 0.036 0.000 1.390 317 I CA -0.716 60.627 61.300 0.071 0.000 1.099 317 I CB 0.126 38.255 38.000 0.216 0.000 1.049 317 I HN -0.230 nan 8.210 nan 0.000 0.394 318 N N 3.070 121.710 118.700 -0.100 0.000 2.294 318 N HA -0.038 4.676 4.740 -0.043 0.000 0.263 318 N C 0.945 176.422 175.510 -0.055 0.000 1.281 318 N CA 0.585 53.551 53.050 -0.140 0.000 0.846 318 N CB 0.715 39.010 38.487 -0.321 0.000 1.061 318 N HN 0.366 nan 8.380 nan 0.000 0.478 319 R N 2.326 122.812 120.500 -0.024 0.000 2.090 319 R HA 0.061 4.376 4.340 -0.043 0.000 0.228 319 R C 0.621 176.896 176.300 -0.040 0.000 1.110 319 R CA 0.982 57.074 56.100 -0.013 0.000 0.973 319 R CB 0.212 30.511 30.300 -0.002 0.000 0.869 319 R HN 0.508 nan 8.270 nan 0.000 0.440 350 S N 2.413 118.146 115.700 0.056 0.000 2.585 350 S HA 0.385 4.829 4.470 -0.043 0.000 0.277 350 S C 0.722 175.373 174.600 0.085 0.000 1.241 350 S CA -0.173 58.062 58.200 0.059 0.000 1.041 350 S CB 0.947 64.172 63.200 0.041 0.000 0.987 350 S HN 0.688 nan 8.310 nan 0.000 0.512 351 D N 3.135 123.601 120.400 0.110 0.000 2.154 351 D HA -0.160 4.454 4.640 -0.043 0.000 0.190 351 D C 1.148 177.533 176.300 0.142 0.000 1.003 351 D CA 2.225 56.344 54.000 0.199 0.000 0.849 351 D CB -0.451 40.464 40.800 0.191 0.000 0.942 351 D HN 0.778 nan 8.370 nan 0.000 0.446 352 D N -0.337 120.092 120.400 0.049 0.000 2.263 352 D HA -0.086 4.529 4.640 -0.043 0.000 0.208 352 D C 1.351 177.604 176.300 -0.079 0.000 0.971 352 D CA 0.819 54.792 54.000 -0.046 0.000 0.867 352 D CB -0.049 40.736 40.800 -0.024 0.000 0.929 352 D HN 0.261 nan 8.370 nan 0.000 0.492 353 D N -0.367 120.021 120.400 -0.020 0.000 2.162 353 D HA 0.036 4.650 4.640 -0.043 0.000 0.205 353 D C 1.957 178.250 176.300 -0.013 0.000 0.964 353 D CA 0.507 54.501 54.000 -0.010 0.000 0.847 353 D CB 0.204 41.015 40.800 0.019 0.000 0.988 353 D HN 0.013 nan 8.370 nan 0.000 0.480 354 R N 0.666 121.177 120.500 0.019 0.000 2.083 354 R HA -0.087 4.228 4.340 -0.043 0.000 0.237 354 R C 2.226 178.454 176.300 -0.119 0.000 1.137 354 R CA 1.192 57.325 56.100 0.054 0.000 0.951 354 R CB -0.409 30.033 30.300 0.237 0.000 0.851 354 R HN 0.123 nan 8.270 nan 0.000 0.434 355 A N 2.204 124.733 122.820 -0.486 0.000 1.859 355 A HA -0.251 4.044 4.320 -0.043 0.000 0.217 355 A C 1.792 179.205 177.584 -0.285 0.000 1.198 355 A CA 2.004 53.517 52.037 -0.874 0.000 0.629 355 A CB -0.637 17.740 19.000 -1.040 0.000 0.830 355 A HN 0.312 nan 8.150 nan 0.000 0.446 356 N N 0.149 118.759 118.700 -0.151 0.000 2.166 356 N HA -0.101 4.613 4.740 -0.043 0.000 0.186 356 N C 1.667 177.237 175.510 0.100 0.000 1.019 356 N CA 1.089 54.149 53.050 0.018 0.000 0.856 356 N CB -0.596 37.889 38.487 -0.004 0.000 0.993 356 N HN 0.439 nan 8.380 nan 0.000 0.426 357 L N 0.597 121.847 121.223 0.044 0.000 1.989 357 L HA -0.085 4.230 4.340 -0.043 0.000 0.211 357 L C 1.843 178.763 176.870 0.084 0.000 1.071 357 L CA 1.579 56.455 54.840 0.060 0.000 0.749 357 L CB -0.447 41.641 42.059 0.048 0.000 0.890 357 L HN 0.139 nan 8.230 nan 0.000 0.431 358 M N -1.391 118.262 119.600 0.089 0.000 2.202 358 M HA -0.303 4.152 4.480 -0.043 0.000 0.262 358 M C 2.156 178.561 176.300 0.175 0.000 1.063 358 M CA 1.518 56.893 55.300 0.126 0.000 1.097 358 M CB -1.309 31.379 32.600 0.146 0.000 1.382 358 M HN 0.560 nan 8.290 nan 0.000 0.413 359 W N 1.949 123.238 121.300 -0.018 0.000 2.379 359 W HA -0.194 4.440 4.660 -0.042 0.000 0.307 359 W C 1.863 178.432 176.519 0.084 0.000 1.200 359 W CA 1.268 58.620 57.345 0.012 0.000 1.297 359 W CB -0.121 29.304 29.460 -0.058 0.000 1.140 359 W HN 0.233 nan 8.180 nan 0.000 0.507 360 K N 0.142 120.582 120.400 0.066 0.000 2.103 360 K HA -0.109 4.186 4.320 -0.043 0.000 0.204 360 K C 2.046 178.605 176.600 -0.069 0.000 1.052 360 K CA 0.953 57.218 56.287 -0.036 0.000 0.945 360 K CB -0.369 32.154 32.500 0.039 0.000 0.722 360 K HN 0.135 nan 8.250 nan 0.000 0.443 361 R N 0.053 120.546 120.500 -0.012 0.000 2.105 361 R HA -0.188 4.126 4.340 -0.043 0.000 0.239 361 R C 2.290 178.557 176.300 -0.055 0.000 1.135 361 R CA 1.638 57.728 56.100 -0.016 0.000 0.967 361 R CB -0.371 29.947 30.300 0.029 0.000 0.861 361 R HN 0.308 nan 8.270 nan 0.000 0.442 362 Y N 1.113 121.304 120.300 -0.182 0.000 2.220 362 Y HA -0.057 4.468 4.550 -0.042 0.000 0.291 362 Y C 1.759 177.468 175.900 -0.317 0.000 1.129 362 Y CA 1.181 59.135 58.100 -0.244 0.000 1.161 362 Y CB -0.111 38.163 38.460 -0.309 0.000 0.997 362 Y HN -0.071 nan 8.280 nan 0.000 0.522 363 L N 0.396 121.342 121.223 -0.461 0.000 2.622 363 L HA -0.103 4.211 4.340 -0.043 0.000 0.233 363 L C 1.810 178.495 176.870 -0.308 0.000 1.156 363 L CA 0.967 55.534 54.840 -0.455 0.000 0.866 363 L CB -0.354 41.484 42.059 -0.369 0.000 0.980 363 L HN 0.358 nan 8.230 nan 0.000 0.448 364 E N 0.168 120.217 120.200 -0.252 0.000 2.230 364 E HA -0.115 4.209 4.350 -0.043 0.000 0.192 364 E C 1.977 178.475 176.600 -0.170 0.000 0.987 364 E CA 0.539 56.840 56.400 -0.164 0.000 0.841 364 E CB 0.311 29.947 29.700 -0.107 0.000 0.783 364 E HN 0.562 nan 8.360 nan 0.000 0.481 365 R N 0.054 120.417 120.500 -0.229 0.000 2.221 365 R HA 0.177 4.491 4.340 -0.043 0.000 0.195 365 R C 0.192 176.342 176.300 -0.249 0.000 0.956 365 R CA 0.188 56.166 56.100 -0.204 0.000 1.064 365 R CB 0.277 30.483 30.300 -0.157 0.000 1.049 365 R HN -0.131 nan 8.270 nan 0.000 0.534 366 E N 1.857 121.793 120.200 -0.440 0.000 2.129 366 E HA 0.309 4.634 4.350 -0.043 0.000 0.268 366 E C -1.489 174.901 176.600 -0.350 0.000 0.900 366 E CA -0.504 55.683 56.400 -0.355 0.000 0.755 366 E CB 1.785 31.110 29.700 -0.627 0.000 1.117 366 E HN 0.064 nan 8.360 nan 0.000 0.410 367 D N 1.474 121.825 120.400 -0.081 0.000 2.688 367 D HA 0.297 4.911 4.640 -0.043 0.000 0.210 367 D C -1.350 174.966 176.300 0.027 0.000 1.333 367 D CA -0.203 53.756 54.000 -0.069 0.000 0.920 367 D CB 0.781 41.514 40.800 -0.111 0.000 1.554 367 D HN 0.374 nan 8.370 nan 0.000 0.579 368 S N 2.455 118.187 115.700 0.053 0.000 2.661 368 S HA 0.349 4.793 4.470 -0.043 0.000 0.268 368 S C 0.564 175.151 174.600 -0.022 0.000 1.162 368 S CA -0.885 57.353 58.200 0.064 0.000 0.817 368 S CB 1.482 64.795 63.200 0.188 0.000 1.141 368 S HN 0.215 nan 8.310 nan 0.000 0.477 369 K N 0.404 120.728 120.400 -0.127 0.000 2.152 369 K HA 0.156 4.450 4.320 -0.043 0.000 0.206 369 K C 1.632 178.091 176.600 -0.235 0.000 1.048 369 K CA 1.754 57.826 56.287 -0.358 0.000 0.933 369 K CB -0.842 31.019 32.500 -1.065 0.000 0.721 369 K HN 0.639 nan 8.250 nan 0.000 0.447 370 I N -0.436 120.094 120.570 -0.067 0.000 2.315 370 I HA -0.250 3.895 4.170 -0.043 0.000 0.248 370 I C 1.825 177.987 176.117 0.076 0.000 1.117 370 I CA 0.717 62.076 61.300 0.098 0.000 1.404 370 I CB -0.032 38.052 38.000 0.140 0.000 1.071 370 I HN -0.055 nan 8.210 nan 0.000 0.419 371 V N 0.581 120.493 119.914 -0.003 0.000 2.307 371 V HA -0.281 3.813 4.120 -0.043 0.000 0.245 371 V C 2.066 178.172 176.094 0.020 0.000 1.045 371 V CA 1.902 64.213 62.300 0.018 0.000 1.024 371 V CB -0.741 31.097 31.823 0.025 0.000 0.651 371 V HN 0.387 nan 8.190 nan 0.000 0.449 372 D N 0.426 120.807 120.400 -0.031 0.000 2.103 372 D HA -0.172 4.442 4.640 -0.043 0.000 0.190 372 D C 2.125 178.362 176.300 -0.105 0.000 0.997 372 D CA 1.328 55.302 54.000 -0.043 0.000 0.833 372 D CB -0.425 40.324 40.800 -0.086 0.000 0.961 372 D HN 0.189 nan 8.370 nan 0.000 0.447 373 L N -0.478 120.584 121.223 -0.268 0.000 1.976 373 L HA -0.108 4.206 4.340 -0.043 0.000 0.209 373 L C 2.300 178.904 176.870 -0.443 0.000 1.071 373 L CA 1.588 56.127 54.840 -0.502 0.000 0.746 373 L CB -1.368 40.075 42.059 -1.027 0.000 0.890 373 L HN 0.063 nan 8.230 nan 0.000 0.432 374 F N -1.867 118.099 119.950 0.026 0.000 2.721 374 F HA 0.208 4.709 4.527 -0.044 0.000 0.301 374 F C 0.837 176.612 175.800 -0.040 0.000 1.096 374 F CA -0.419 57.597 58.000 0.028 0.000 1.308 374 F CB -0.213 38.795 39.000 0.013 0.000 1.086 374 F HN -0.307 nan 8.300 nan 0.000 0.587 375 V N 0.090 120.033 119.914 0.050 0.000 2.547 375 V HA 0.842 4.937 4.120 -0.043 0.000 0.299 375 V C 0.449 176.384 176.094 -0.265 0.000 1.040 375 V CA -0.413 61.811 62.300 -0.128 0.000 0.913 375 V CB 1.091 32.896 31.823 -0.029 0.000 0.992 375 V HN 0.258 nan 8.190 nan 0.000 0.449 376 G N 2.916 111.204 108.800 -0.852 0.000 3.058 376 G HA2 0.671 4.605 3.960 -0.043 0.000 0.282 376 G HA3 0.671 4.605 3.960 -0.043 0.000 0.282 376 G C -1.408 172.951 174.900 -0.902 0.000 1.248 376 G CA -0.410 44.146 45.100 -0.907 0.000 0.822 376 G HN 0.629 nan 8.290 nan 0.000 0.579 377 Q N -0.541 118.972 119.800 -0.478 0.000 2.295 377 Q HA 0.561 4.876 4.340 -0.043 0.000 0.268 377 Q C -1.700 174.444 176.000 0.240 0.000 1.010 377 Q CA -0.579 55.199 55.803 -0.042 0.000 0.856 377 Q CB 2.088 30.751 28.738 -0.125 0.000 1.349 377 Q HN 0.476 nan 8.270 nan 0.000 0.412 378 L N 2.280 123.717 121.223 0.358 0.000 2.358 378 L HA 0.659 4.973 4.340 -0.043 0.000 0.268 378 L C -0.437 176.600 176.870 0.279 0.000 1.032 378 L CA -0.859 54.147 54.840 0.276 0.000 0.805 378 L CB 1.751 43.931 42.059 0.201 0.000 1.253 378 L HN 0.570 nan 8.230 nan 0.000 0.452 379 K N 0.933 121.426 120.400 0.155 0.000 2.397 379 K HA 0.530 4.824 4.320 -0.043 0.000 0.253 379 K C -1.295 175.222 176.600 -0.139 0.000 0.932 379 K CA -0.401 55.873 56.287 -0.022 0.000 0.795 379 K CB 1.875 34.447 32.500 0.121 0.000 1.159 379 K HN 0.679 nan 8.250 nan 0.000 0.424 380 S N 2.326 117.873 115.700 -0.255 0.000 2.605 380 S HA 0.438 4.882 4.470 -0.043 0.000 0.308 380 S C -0.186 174.264 174.600 -0.249 0.000 1.113 380 S CA -0.917 57.157 58.200 -0.210 0.000 1.049 380 S CB 0.143 63.241 63.200 -0.171 0.000 1.001 380 S HN 0.685 nan 8.310 nan 0.000 0.480 381 C N 3.401 122.583 119.300 -0.197 0.000 2.307 381 C HA 0.821 5.255 4.460 -0.043 0.000 0.340 381 C C -0.006 174.892 174.990 -0.154 0.000 1.275 381 C CA -1.017 57.887 59.018 -0.190 0.000 1.811 381 C CB -0.768 26.878 27.740 -0.157 0.000 2.372 381 C HN 0.919 nan 8.230 nan 0.000 0.531 382 L N 3.363 124.488 121.223 -0.164 0.000 2.309 382 L HA 0.641 4.956 4.340 -0.043 0.000 0.282 382 L C -0.315 176.465 176.870 -0.150 0.000 1.036 382 L CA 0.019 54.781 54.840 -0.129 0.000 0.806 382 L CB 0.808 42.802 42.059 -0.109 0.000 1.220 382 L HN 0.809 nan 8.230 nan 0.000 0.429 383 K N 4.545 124.885 120.400 -0.099 0.000 2.378 383 K HA 0.440 4.735 4.320 -0.043 0.000 0.252 383 K C -1.489 175.095 176.600 -0.026 0.000 0.931 383 K CA -0.700 55.538 56.287 -0.082 0.000 0.794 383 K CB 1.907 34.370 32.500 -0.061 0.000 1.181 383 K HN 0.664 nan 8.250 nan 0.000 0.425 384 C N 2.824 122.133 119.300 0.016 0.000 2.369 384 C HA 0.153 4.587 4.460 -0.043 0.000 0.358 384 C C 1.171 176.181 174.990 0.034 0.000 1.274 384 C CA -0.289 58.757 59.018 0.047 0.000 1.935 384 C CB 0.015 27.818 27.740 0.105 0.000 2.431 384 C HN 0.773 nan 8.230 nan 0.000 0.545 385 Q N 3.594 123.407 119.800 0.021 0.000 2.415 385 Q HA 0.064 4.379 4.340 -0.043 0.000 0.206 385 Q C 1.473 177.484 176.000 0.018 0.000 0.946 385 Q CA 0.762 56.573 55.803 0.015 0.000 0.951 385 Q CB 0.277 29.019 28.738 0.007 0.000 1.026 385 Q HN 0.911 nan 8.270 nan 0.000 0.510 386 A N 0.215 123.050 122.820 0.025 0.000 1.969 386 A HA -0.037 4.257 4.320 -0.043 0.000 0.205 386 A C 2.086 179.686 177.584 0.027 0.000 1.364 386 A CA 0.766 52.815 52.037 0.021 0.000 0.756 386 A CB -0.423 18.588 19.000 0.018 0.000 0.988 386 A HN 0.523 nan 8.150 nan 0.000 0.490 387 C N -2.253 117.072 119.300 0.041 0.000 2.780 387 C HA 0.550 4.985 4.460 -0.043 0.000 0.267 387 C C 1.871 176.902 174.990 0.067 0.000 1.266 387 C CA 0.304 59.350 59.018 0.047 0.000 1.709 387 C CB -0.384 27.381 27.740 0.041 0.000 1.975 387 C HN 1.708 nan 8.230 nan 0.000 0.582 388 G N -0.221 108.621 108.800 0.070 0.000 2.162 388 G HA2 -0.322 3.612 3.960 -0.043 0.000 0.260 388 G HA3 -0.322 3.612 3.960 -0.043 0.000 0.260 388 G C -0.104 174.856 174.900 0.099 0.000 0.976 388 G CA 0.362 45.500 45.100 0.063 0.000 0.655 388 G HN 0.869 nan 8.290 nan 0.000 0.533 389 Y N 2.156 122.451 120.300 -0.007 0.000 2.721 389 Y HA 0.377 4.902 4.550 -0.042 0.000 0.329 389 Y C 0.966 176.858 175.900 -0.013 0.000 1.211 389 Y CA -0.205 57.890 58.100 -0.009 0.000 1.512 389 Y CB 0.357 38.812 38.460 -0.008 0.000 1.249 389 Y HN 0.253 nan 8.280 nan 0.000 0.549 390 R N 4.706 124.897 120.500 -0.516 0.000 2.247 390 R HA 0.228 4.542 4.340 -0.043 0.000 0.329 390 R C -0.532 175.287 176.300 -0.800 0.000 1.014 390 R CA -0.444 55.352 56.100 -0.507 0.000 0.907 390 R CB 0.986 31.143 30.300 -0.238 0.000 1.146 390 R HN 0.568 nan 8.270 nan 0.000 0.499 391 S N 1.859 117.109 115.700 -0.749 0.000 2.430 391 S HA 0.217 4.661 4.470 -0.043 0.000 0.289 391 S C -0.274 174.149 174.600 -0.296 0.000 1.143 391 S CA -0.178 57.729 58.200 -0.489 0.000 1.067 391 S CB 0.753 63.767 63.200 -0.309 0.000 0.964 391 S HN 0.390 nan 8.310 nan 0.000 0.485 392 T N 4.013 118.412 114.554 -0.257 0.000 2.770 392 T HA 0.514 4.839 4.350 -0.043 0.000 0.283 392 T C -0.060 174.421 174.700 -0.364 0.000 0.988 392 T CA -0.483 61.428 62.100 -0.315 0.000 0.957 392 T CB 1.399 70.096 68.868 -0.285 0.000 0.930 392 T HN 0.634 nan 8.240 nan 0.000 0.443 393 T N 2.145 116.428 114.554 -0.451 0.000 2.924 393 T HA 0.803 5.127 4.350 -0.043 0.000 0.291 393 T C -1.419 172.943 174.700 -0.563 0.000 1.045 393 T CA -0.639 61.246 62.100 -0.359 0.000 1.015 393 T CB 0.703 69.480 68.868 -0.152 0.000 1.103 393 T HN 0.282 nan 8.240 nan 0.000 0.496 394 F N 1.138 121.103 119.950 0.025 0.000 2.551 394 F HA 0.682 5.183 4.527 -0.043 0.000 0.316 394 F C 0.368 176.195 175.800 0.045 0.000 1.089 394 F CA -0.757 57.266 58.000 0.038 0.000 0.915 394 F CB 2.371 41.402 39.000 0.051 0.000 1.186 394 F HN 0.628 nan 8.300 nan 0.000 0.456 395 E N 0.838 121.185 120.200 0.245 0.000 2.343 395 E HA 0.444 4.768 4.350 -0.043 0.000 0.278 395 E C -1.546 175.148 176.600 0.155 0.000 0.910 395 E CA -0.966 55.528 56.400 0.156 0.000 0.757 395 E CB 3.297 33.064 29.700 0.111 0.000 1.218 395 E HN 0.268 nan 8.360 nan 0.000 0.435 396 V N 2.712 122.653 119.914 0.044 0.000 2.881 396 V HA 0.447 4.541 4.120 -0.043 0.000 0.303 396 V C -0.738 175.390 176.094 0.058 0.000 1.070 396 V CA 0.199 62.450 62.300 -0.080 0.000 1.074 396 V CB 0.354 31.926 31.823 -0.418 0.000 1.012 396 V HN 0.582 nan 8.190 nan 0.000 0.482 397 F N 2.964 122.894 119.950 -0.033 0.000 2.631 397 F HA 0.566 5.068 4.527 -0.042 0.000 0.308 397 F C 0.265 176.057 175.800 -0.014 0.000 1.097 397 F CA -0.910 57.076 58.000 -0.023 0.000 0.952 397 F CB 0.746 39.741 39.000 -0.008 0.000 1.307 397 F HN 0.475 nan 8.300 nan 0.000 0.450 398 C N -0.955 118.443 119.300 0.162 0.000 3.183 398 C HA 0.514 4.948 4.460 -0.043 0.000 0.285 398 C C -0.475 174.628 174.990 0.187 0.000 1.313 398 C CA 0.314 59.399 59.018 0.112 0.000 1.711 398 C CB -1.141 26.603 27.740 0.006 0.000 2.135 398 C HN 0.930 nan 8.230 nan 0.000 0.651 399 D N 0.204 120.744 120.400 0.233 0.000 2.609 399 D HA 0.471 5.086 4.640 -0.043 0.000 0.239 399 D C -1.753 174.501 176.300 -0.077 0.000 1.229 399 D CA -0.325 53.705 54.000 0.049 0.000 0.808 399 D CB 1.272 41.996 40.800 -0.127 0.000 1.448 399 D HN -0.022 nan 8.370 nan 0.000 0.433 400 L N 1.536 122.594 121.223 -0.275 0.000 2.319 400 L HA 0.467 4.781 4.340 -0.043 0.000 0.281 400 L C -0.122 176.478 176.870 -0.451 0.000 1.005 400 L CA -0.573 53.947 54.840 -0.533 0.000 0.828 400 L CB 1.261 42.839 42.059 -0.800 0.000 1.227 400 L HN 0.625 nan 8.230 nan 0.000 0.415 401 S N 5.837 121.340 115.700 -0.328 0.000 2.423 401 S HA 0.616 5.060 4.470 -0.043 0.000 0.317 401 S C -0.437 173.973 174.600 -0.317 0.000 1.065 401 S CA -0.662 57.441 58.200 -0.162 0.000 1.111 401 S CB 0.017 63.318 63.200 0.169 0.000 0.968 401 S HN 0.498 nan 8.310 nan 0.000 0.474 402 L N 5.510 126.455 121.223 -0.464 0.000 2.289 402 L HA 0.541 4.856 4.340 -0.043 0.000 0.285 402 L C -2.045 174.648 176.870 -0.295 0.000 1.049 402 L CA -2.466 52.060 54.840 -0.525 0.000 0.804 402 L CB 1.748 43.381 42.059 -0.711 0.000 1.195 402 L HN 0.472 nan 8.230 nan 0.000 0.428 403 P HA 0.197 nan 4.420 nan 0.000 0.274 403 P C -1.036 176.192 177.300 -0.121 0.000 1.237 403 P CA -0.361 62.684 63.100 -0.091 0.000 0.793 403 P CB 1.137 32.830 31.700 -0.012 0.000 0.977 404 I N 1.947 122.457 120.570 -0.099 0.000 2.382 404 I HA 0.330 4.475 4.170 -0.043 0.000 0.286 404 I C -2.163 173.908 176.117 -0.078 0.000 1.002 404 I CA -3.356 57.886 61.300 -0.097 0.000 1.135 404 I CB 0.080 38.018 38.000 -0.103 0.000 1.288 404 I HN 0.158 nan 8.210 nan 0.000 0.448 405 P HA 0.224 nan 4.420 nan 0.000 0.269 405 P C 0.705 177.941 177.300 -0.106 0.000 1.209 405 P CA -0.419 62.618 63.100 -0.104 0.000 0.776 405 P CB 0.728 32.339 31.700 -0.149 0.000 0.876 406 K N 1.159 121.497 120.400 -0.105 0.000 2.097 406 K HA -0.068 4.226 4.320 -0.043 0.000 0.206 406 K C 0.329 176.861 176.600 -0.113 0.000 1.049 406 K CA 1.222 57.455 56.287 -0.089 0.000 0.933 406 K CB -0.165 32.295 32.500 -0.067 0.000 0.717 406 K HN 0.327 nan 8.250 nan 0.000 0.442 407 K N -0.486 119.803 120.400 -0.184 0.000 2.555 407 K HA 0.339 4.634 4.320 -0.043 0.000 0.279 407 K C -0.510 175.899 176.600 -0.319 0.000 0.986 407 K CA -0.680 55.486 56.287 -0.201 0.000 0.880 407 K CB 2.051 34.457 32.500 -0.157 0.000 1.474 407 K HN 0.130 nan 8.250 nan 0.000 0.433 408 G N -0.089 108.583 108.800 -0.214 0.000 2.683 408 G HA2 0.168 4.102 3.960 -0.043 0.000 0.260 408 G HA3 0.168 4.102 3.960 -0.043 0.000 0.260 408 G C -0.443 174.293 174.900 -0.274 0.000 1.238 408 G CA -0.069 44.920 45.100 -0.185 0.000 0.934 408 G HN 0.406 nan 8.290 nan 0.000 0.534 409 F N 0.123 120.093 119.950 0.033 0.000 2.647 409 F HA 0.408 4.912 4.527 -0.039 0.000 0.300 409 F C 1.683 177.498 175.800 0.026 0.000 1.106 409 F CA -0.693 57.325 58.000 0.029 0.000 1.313 409 F CB 0.530 39.551 39.000 0.034 0.000 1.007 409 F HN 0.417 nan 8.300 nan 0.000 0.536 410 A N -0.255 122.667 122.820 0.170 0.000 3.012 410 A HA 0.528 4.822 4.320 -0.043 0.000 0.295 410 A C 1.557 179.192 177.584 0.085 0.000 1.338 410 A CA 0.215 52.319 52.037 0.111 0.000 0.981 410 A CB -1.228 17.815 19.000 0.072 0.000 1.091 410 A HN 0.506 nan 8.150 nan 0.000 0.602 411 G N -1.099 107.773 108.800 0.119 0.000 2.341 411 G HA2 0.115 4.049 3.960 -0.043 0.000 0.292 411 G HA3 0.115 4.049 3.960 -0.043 0.000 0.292 411 G C 1.336 176.249 174.900 0.021 0.000 1.021 411 G CA 1.044 46.191 45.100 0.078 0.000 0.905 411 G HN 2.212 nan 8.290 nan 0.000 0.508 412 G N -1.656 107.133 108.800 -0.017 0.000 2.284 412 G HA2 -0.177 3.757 3.960 -0.043 0.000 0.201 412 G HA3 -0.177 3.757 3.960 -0.043 0.000 0.201 412 G C 0.364 175.235 174.900 -0.048 0.000 0.998 412 G CA 0.364 45.431 45.100 -0.055 0.000 0.651 412 G HN 0.743 nan 8.290 nan 0.000 0.489 413 K N 1.703 122.089 120.400 -0.024 0.000 2.310 413 K HA 0.480 4.774 4.320 -0.043 0.000 0.290 413 K C 0.226 176.815 176.600 -0.020 0.000 1.077 413 K CA -0.204 56.071 56.287 -0.021 0.000 0.922 413 K CB 1.724 34.217 32.500 -0.012 0.000 1.057 413 K HN 0.106 nan 8.250 nan 0.000 0.479 414 V N 3.709 123.606 119.914 -0.027 0.000 2.455 414 V HA 0.028 4.122 4.120 -0.043 0.000 0.273 414 V C 0.635 176.733 176.094 0.007 0.000 1.045 414 V CA -0.177 62.109 62.300 -0.024 0.000 0.976 414 V CB 0.933 32.733 31.823 -0.039 0.000 0.993 414 V HN 0.813 nan 8.190 nan 0.000 0.475 415 S N 4.751 120.468 115.700 0.029 0.000 2.718 415 S HA 0.517 4.962 4.470 -0.043 0.000 0.300 415 S C 0.618 175.271 174.600 0.089 0.000 1.117 415 S CA -0.751 57.486 58.200 0.062 0.000 1.002 415 S CB 1.646 64.889 63.200 0.072 0.000 1.092 415 S HN 0.452 nan 8.310 nan 0.000 0.542 416 L N 0.975 122.282 121.223 0.140 0.000 2.127 416 L HA 0.032 4.347 4.340 -0.043 0.000 0.211 416 L C 2.597 179.587 176.870 0.200 0.000 1.089 416 L CA 1.832 56.772 54.840 0.165 0.000 0.757 416 L CB -0.921 41.291 42.059 0.254 0.000 0.899 416 L HN 0.933 nan 8.230 nan 0.000 0.434 417 R N -0.868 119.748 120.500 0.193 0.000 2.148 417 R HA -0.140 4.175 4.340 -0.043 0.000 0.227 417 R C 1.515 177.946 176.300 0.218 0.000 1.103 417 R CA 1.490 57.726 56.100 0.226 0.000 0.983 417 R CB -0.200 30.239 30.300 0.231 0.000 0.874 417 R HN 0.378 nan 8.270 nan 0.000 0.451 418 D N -0.150 120.337 120.400 0.145 0.000 2.224 418 D HA -0.091 4.523 4.640 -0.043 0.000 0.205 418 D C 1.654 177.991 176.300 0.062 0.000 0.965 418 D CA 0.838 54.906 54.000 0.113 0.000 0.852 418 D CB -0.226 40.602 40.800 0.048 0.000 0.947 418 D HN 0.286 nan 8.370 nan 0.000 0.494 419 C N -0.116 119.184 119.300 0.000 0.000 2.450 419 C HA -0.001 4.433 4.460 -0.043 0.000 0.279 419 C C 2.425 177.296 174.990 -0.200 0.000 1.335 419 C CA -0.112 58.834 59.018 -0.120 0.000 1.749 419 C CB -1.143 26.469 27.740 -0.213 0.000 1.963 419 C HN 0.203 nan 8.230 nan 0.000 0.501 420 F N 1.707 121.503 119.950 -0.258 0.000 2.163 420 F HA -0.051 4.448 4.527 -0.046 0.000 0.297 420 F C 2.269 177.948 175.800 -0.201 0.000 1.094 420 F CA 1.281 58.999 58.000 -0.470 0.000 1.290 420 F CB -0.625 37.615 39.000 -1.267 0.000 1.017 420 F HN 0.172 nan 8.300 nan 0.000 0.483 421 N N 0.383 119.206 118.700 0.206 0.000 2.061 421 N HA -0.201 4.514 4.740 -0.043 0.000 0.193 421 N C 1.863 177.512 175.510 0.233 0.000 1.030 421 N CA 1.221 54.487 53.050 0.360 0.000 0.856 421 N CB -0.749 37.933 38.487 0.326 0.000 1.023 421 N HN 0.188 nan 8.380 nan 0.000 0.424 422 L N -0.326 120.986 121.223 0.149 0.000 2.109 422 L HA 0.048 4.362 4.340 -0.043 0.000 0.207 422 L C 1.892 178.826 176.870 0.107 0.000 1.086 422 L CA 1.123 56.026 54.840 0.105 0.000 0.760 422 L CB -0.713 41.377 42.059 0.052 0.000 0.910 422 L HN 0.031 nan 8.230 nan 0.000 0.437 423 F N -0.320 119.582 119.950 -0.079 0.000 2.202 423 F HA -0.193 4.309 4.527 -0.041 0.000 0.301 423 F C 2.048 177.834 175.800 -0.025 0.000 1.082 423 F CA 1.954 59.887 58.000 -0.112 0.000 1.313 423 F CB -0.307 38.547 39.000 -0.244 0.000 1.024 423 F HN 0.062 nan 8.300 nan 0.000 0.495 424 T N -1.039 113.575 114.554 0.100 0.000 2.985 424 T HA 0.069 4.394 4.350 -0.043 0.000 0.254 424 T C 0.566 175.315 174.700 0.081 0.000 1.021 424 T CA -0.388 61.785 62.100 0.122 0.000 0.957 424 T CB 0.049 69.151 68.868 0.391 0.000 1.047 424 T HN -0.065 nan 8.240 nan 0.000 0.511 425 K N 2.311 122.756 120.400 0.076 0.000 2.527 425 K HA -0.015 4.279 4.320 -0.043 0.000 0.278 425 K C -0.378 176.228 176.600 0.010 0.000 0.981 425 K CA 0.309 56.632 56.287 0.060 0.000 1.009 425 K CB 0.366 32.905 32.500 0.065 0.000 0.895 425 K HN 0.153 nan 8.250 nan 0.000 0.493 426 E N 3.169 123.376 120.200 0.012 0.000 2.292 426 E HA -0.027 4.297 4.350 -0.043 0.000 0.265 426 E C -0.918 175.678 176.600 -0.007 0.000 1.093 426 E CA 0.382 56.777 56.400 -0.009 0.000 0.922 426 E CB 0.518 30.215 29.700 -0.006 0.000 1.001 426 E HN 0.342 nan 8.360 nan 0.000 0.444 427 E N 2.686 122.873 120.200 -0.022 0.000 2.202 427 E HA 0.310 4.634 4.350 -0.043 0.000 0.272 427 E C -0.693 175.897 176.600 -0.017 0.000 0.951 427 E CA -0.853 55.538 56.400 -0.014 0.000 0.813 427 E CB 1.298 30.987 29.700 -0.019 0.000 1.151 427 E HN 0.290 nan 8.360 nan 0.000 0.398 428 E N 1.768 121.963 120.200 -0.009 0.000 2.257 428 E HA 0.160 4.484 4.350 -0.043 0.000 0.278 428 E C -0.802 175.792 176.600 -0.010 0.000 1.049 428 E CA -0.118 56.277 56.400 -0.008 0.000 0.876 428 E CB 0.555 30.254 29.700 -0.003 0.000 1.035 428 E HN 0.281 nan 8.360 nan 0.000 0.419 429 L N 4.555 125.770 121.223 -0.012 0.000 2.280 429 L HA 0.404 4.718 4.340 -0.043 0.000 0.287 429 L C 0.206 177.072 176.870 -0.006 0.000 1.023 429 L CA -0.424 54.409 54.840 -0.011 0.000 0.819 429 L CB 0.372 42.421 42.059 -0.015 0.000 1.212 429 L HN 0.588 nan 8.230 nan 0.000 0.420 430 E N 2.049 122.247 120.200 -0.003 0.000 2.429 430 E HA 0.650 4.975 4.350 -0.043 0.000 0.276 430 E C -0.168 176.432 176.600 0.000 0.000 0.953 430 E CA -0.267 56.133 56.400 -0.000 0.000 0.787 430 E CB 2.038 31.738 29.700 0.000 0.000 1.307 430 E HN 0.562 nan 8.360 nan 0.000 0.458 431 S N 1.620 117.320 115.700 0.001 0.000 3.949 431 S HA -0.404 4.040 4.470 -0.043 0.000 0.626 431 S C 1.247 175.848 174.600 0.001 0.000 2.168 431 S CA 1.670 59.871 58.200 0.002 0.000 4.124 431 S CB -1.955 61.246 63.200 0.002 0.000 0.220 431 S HN 0.942 nan 8.310 nan 0.000 0.750 432 E N 2.015 122.216 120.200 0.001 0.000 2.333 432 E HA 0.065 4.389 4.350 -0.043 0.000 0.198 432 E C 1.405 178.004 176.600 -0.000 0.000 1.007 432 E CA 1.335 57.736 56.400 0.001 0.000 0.845 432 E CB -0.687 29.013 29.700 0.001 0.000 0.766 432 E HN 0.564 nan 8.360 nan 0.000 0.507 433 N N 0.414 119.114 118.700 -0.001 0.000 2.336 433 N HA 0.136 4.851 4.740 -0.043 0.000 0.189 433 N C -0.291 175.217 175.510 -0.004 0.000 1.113 433 N CA 0.450 53.498 53.050 -0.003 0.000 0.858 433 N CB 0.258 38.743 38.487 -0.004 0.000 0.970 433 N HN 0.224 nan 8.380 nan 0.000 0.471 434 A N 2.875 125.694 122.820 -0.001 0.000 2.492 434 A HA 0.237 4.531 4.320 -0.043 0.000 0.254 434 A C -2.067 175.518 177.584 0.002 0.000 1.091 434 A CA -0.798 51.239 52.037 0.000 0.000 0.768 434 A CB 0.029 19.031 19.000 0.003 0.000 1.028 434 A HN 0.069 nan 8.150 nan 0.000 0.498 435 P HA 0.287 nan 4.420 nan 0.000 0.281 435 P C -0.041 177.268 177.300 0.015 0.000 1.249 435 P CA -0.323 62.781 63.100 0.007 0.000 0.810 435 P CB 1.205 32.908 31.700 0.005 0.000 1.008 436 V N 1.772 121.696 119.914 0.017 0.000 2.470 436 V HA 0.140 4.234 4.120 -0.043 0.000 0.276 436 V C 0.432 176.547 176.094 0.035 0.000 1.040 436 V CA -0.808 61.504 62.300 0.020 0.000 1.008 436 V CB -0.416 31.415 31.823 0.013 0.000 0.990 436 V HN 0.824 nan 8.190 nan 0.000 0.477 437 C N 5.516 124.842 119.300 0.044 0.000 2.679 437 C HA 0.230 4.665 4.460 -0.043 0.000 0.417 437 C C 1.600 176.622 174.990 0.053 0.000 1.302 437 C CA 0.358 59.425 59.018 0.083 0.000 1.973 437 C CB 0.046 27.836 27.740 0.083 0.000 2.715 437 C HN 1.058 nan 8.230 nan 0.000 0.628 438 D N 1.283 121.733 120.400 0.084 0.000 2.213 438 D HA 0.008 4.622 4.640 -0.043 0.000 0.205 438 D C 2.317 178.507 176.300 -0.183 0.000 0.961 438 D CA 1.099 55.087 54.000 -0.020 0.000 0.853 438 D CB 0.007 40.848 40.800 0.069 0.000 0.967 438 D HN 0.615 nan 8.370 nan 0.000 0.496 439 R N 0.105 120.406 120.500 -0.330 0.000 2.052 439 R HA -0.016 4.298 4.340 -0.043 0.000 0.224 439 R C 2.562 178.776 176.300 -0.143 0.000 1.165 439 R CA 1.430 57.336 56.100 -0.323 0.000 0.939 439 R CB -0.847 29.183 30.300 -0.451 0.000 0.834 439 R HN 0.335 nan 8.270 nan 0.000 0.435 440 C N -0.239 119.011 119.300 -0.084 0.000 2.481 440 C HA 0.276 4.711 4.460 -0.043 0.000 0.275 440 C C 0.832 175.805 174.990 -0.029 0.000 1.419 440 C CA -0.449 58.544 59.018 -0.042 0.000 1.773 440 C CB -0.781 26.949 27.740 -0.016 0.000 1.862 440 C HN 0.548 nan 8.230 nan 0.000 0.530 441 R N 0.120 120.604 120.500 -0.026 0.000 3.651 441 R HA -0.187 4.128 4.340 -0.043 0.000 0.292 441 R C -0.094 176.203 176.300 -0.005 0.000 1.161 441 R CA 1.058 57.150 56.100 -0.015 0.000 0.787 441 R CB -2.141 28.146 30.300 -0.021 0.000 1.249 441 R HN 0.865 nan 8.270 nan 0.000 0.476 442 Q N 0.099 119.900 119.800 0.001 0.000 2.433 442 Q HA 0.353 4.667 4.340 -0.043 0.000 0.279 442 Q C -0.656 175.350 176.000 0.009 0.000 1.105 442 Q CA -0.963 54.843 55.803 0.004 0.000 0.815 442 Q CB 1.542 30.281 28.738 0.002 0.000 1.403 442 Q HN 0.058 nan 8.270 nan 0.000 0.435 443 K N 1.606 122.010 120.400 0.007 0.000 2.758 443 K HA 0.158 4.452 4.320 -0.043 0.000 0.250 443 K C -0.206 176.399 176.600 0.007 0.000 1.268 443 K CA -0.014 56.277 56.287 0.007 0.000 1.228 443 K CB 0.439 32.942 32.500 0.005 0.000 1.715 443 K HN 0.443 nan 8.250 nan 0.000 0.334 444 T N 0.062 114.621 114.554 0.009 0.000 2.880 444 T HA 0.271 4.596 4.350 -0.043 0.000 0.279 444 T C 0.105 174.810 174.700 0.008 0.000 0.990 444 T CA -0.708 61.397 62.100 0.008 0.000 0.938 444 T CB 0.658 69.531 68.868 0.009 0.000 1.206 444 T HN 0.379 nan 8.240 nan 0.000 0.573 445 R N 1.299 121.803 120.500 0.006 0.000 2.697 445 R HA 0.394 4.708 4.340 -0.043 0.000 0.265 445 R C -0.171 176.132 176.300 0.005 0.000 1.009 445 R CA -0.030 56.072 56.100 0.004 0.000 1.099 445 R CB 0.127 30.428 30.300 0.002 0.000 0.965 445 R HN 0.367 nan 8.270 nan 0.000 0.428 446 S N -0.416 115.284 115.700 -0.001 0.000 2.618 446 S HA 0.468 4.912 4.470 -0.043 0.000 0.277 446 S C -0.960 173.631 174.600 -0.016 0.000 1.138 446 S CA -0.695 57.502 58.200 -0.006 0.000 0.844 446 S CB 2.480 65.678 63.200 -0.004 0.000 1.127 446 S HN 0.545 nan 8.310 nan 0.000 0.474 447 T N 2.032 116.571 114.554 -0.025 0.000 2.848 447 T HA 0.501 4.826 4.350 -0.043 0.000 0.285 447 T C -1.099 173.571 174.700 -0.050 0.000 0.995 447 T CA -0.513 61.568 62.100 -0.032 0.000 0.970 447 T CB 1.201 70.052 68.868 -0.028 0.000 0.976 447 T HN 0.424 nan 8.240 nan 0.000 0.441 448 K N 2.733 123.100 120.400 -0.054 0.000 2.345 448 K HA 0.618 4.912 4.320 -0.043 0.000 0.255 448 K C -1.108 175.442 176.600 -0.084 0.000 0.934 448 K CA -0.809 55.432 56.287 -0.076 0.000 0.801 448 K CB 1.123 33.576 32.500 -0.078 0.000 1.137 448 K HN 0.474 nan 8.250 nan 0.000 0.424 449 K N 4.928 125.269 120.400 -0.099 0.000 2.513 449 K HA 0.291 4.585 4.320 -0.043 0.000 0.251 449 K C -1.658 174.867 176.600 -0.125 0.000 0.939 449 K CA -0.766 55.462 56.287 -0.097 0.000 0.793 449 K CB 1.041 33.509 32.500 -0.054 0.000 1.241 449 K HN 0.349 nan 8.250 nan 0.000 0.431 450 L N 3.155 124.274 121.223 -0.173 0.000 2.307 450 L HA 0.500 4.815 4.340 -0.043 0.000 0.282 450 L C 0.058 176.887 176.870 -0.069 0.000 1.051 450 L CA 0.050 54.769 54.840 -0.201 0.000 0.804 450 L CB 1.448 43.219 42.059 -0.481 0.000 1.197 450 L HN 0.877 nan 8.230 nan 0.000 0.431 451 T N -0.495 114.065 114.554 0.011 0.000 2.883 451 T HA 0.702 5.027 4.350 -0.043 0.000 0.296 451 T C -0.625 174.149 174.700 0.124 0.000 1.117 451 T CA -0.840 61.328 62.100 0.115 0.000 1.006 451 T CB 1.516 70.455 68.868 0.118 0.000 1.191 451 T HN 0.077 nan 8.240 nan 0.000 0.508 452 V N 2.629 122.625 119.914 0.137 0.000 2.368 452 V HA 0.239 4.334 4.120 -0.043 0.000 0.266 452 V C 1.250 177.355 176.094 0.019 0.000 1.045 452 V CA -0.257 62.028 62.300 -0.025 0.000 0.899 452 V CB 0.789 32.343 31.823 -0.448 0.000 1.006 452 V HN 0.970 nan 8.190 nan 0.000 0.470 453 Q N 4.182 124.014 119.800 0.054 0.000 2.137 453 Q HA 0.097 4.412 4.340 -0.043 0.000 0.198 453 Q C 0.930 176.896 176.000 -0.056 0.000 0.960 453 Q CA 1.585 57.414 55.803 0.044 0.000 0.847 453 Q CB 0.239 29.021 28.738 0.074 0.000 0.915 453 Q HN 0.663 nan 8.270 nan 0.000 0.448 454 R N -0.565 119.842 120.500 -0.156 0.000 2.515 454 R HA 0.313 4.628 4.340 -0.043 0.000 0.291 454 R C -1.484 174.697 176.300 -0.199 0.000 1.046 454 R CA -0.490 55.475 56.100 -0.225 0.000 0.914 454 R CB 0.943 30.903 30.300 -0.567 0.000 1.191 454 R HN 0.013 nan 8.270 nan 0.000 0.435 455 F N 4.458 124.416 119.950 0.014 0.000 2.394 455 F HA 0.403 4.904 4.527 -0.044 0.000 0.340 455 F C -1.286 174.574 175.800 0.100 0.000 1.105 455 F CA -1.647 56.453 58.000 0.167 0.000 1.124 455 F CB 0.773 39.920 39.000 0.245 0.000 1.145 455 F HN 0.314 nan 8.300 nan 0.000 0.505 456 P HA 0.302 nan 4.420 nan 0.000 0.278 456 P C 0.160 177.638 177.300 0.298 0.000 1.266 456 P CA -0.516 62.705 63.100 0.201 0.000 0.807 456 P CB 1.235 33.035 31.700 0.167 0.000 1.094 457 R N -0.121 120.473 120.500 0.156 0.000 2.066 457 R HA 0.056 4.370 4.340 -0.043 0.000 0.232 457 R C 0.516 176.966 176.300 0.250 0.000 1.131 457 R CA 1.114 57.292 56.100 0.130 0.000 0.955 457 R CB -0.332 29.967 30.300 -0.002 0.000 0.851 457 R HN 0.422 nan 8.270 nan 0.000 0.432 458 I N 2.198 122.890 120.570 0.204 0.000 2.330 458 I HA 0.236 4.380 4.170 -0.043 0.000 0.289 458 I C -0.028 176.330 176.117 0.401 0.000 1.001 458 I CA -1.018 60.488 61.300 0.343 0.000 1.193 458 I CB 1.278 39.451 38.000 0.289 0.000 1.345 458 I HN 0.044 nan 8.210 nan 0.000 0.461 459 L N 7.031 128.480 121.223 0.377 0.000 2.276 459 L HA 0.436 4.751 4.340 -0.043 0.000 0.286 459 L C -0.631 176.338 176.870 0.165 0.000 1.061 459 L CA -0.490 54.461 54.840 0.186 0.000 0.807 459 L CB 1.516 43.435 42.059 -0.234 0.000 1.177 459 L HN 0.244 nan 8.230 nan 0.000 0.429 460 V N 6.749 126.701 119.914 0.065 0.000 2.334 460 V HA 0.356 4.450 4.120 -0.043 0.000 0.281 460 V C 0.115 176.088 176.094 -0.201 0.000 1.016 460 V CA -0.460 61.727 62.300 -0.188 0.000 0.832 460 V CB 1.558 33.202 31.823 -0.298 0.000 0.999 460 V HN 0.563 nan 8.190 nan 0.000 0.439 461 L N 4.733 125.823 121.223 -0.220 0.000 2.295 461 L HA 0.575 4.889 4.340 -0.043 0.000 0.285 461 L C -0.477 176.228 176.870 -0.275 0.000 1.035 461 L CA -0.660 54.030 54.840 -0.251 0.000 0.806 461 L CB 1.314 43.267 42.059 -0.177 0.000 1.214 461 L HN 0.660 nan 8.230 nan 0.000 0.426 462 H N 4.051 122.869 119.070 -0.420 0.000 2.587 462 H HA 0.437 4.968 4.556 -0.041 0.000 0.325 462 H C -1.062 174.021 175.328 -0.408 0.000 1.012 462 H CA -0.510 55.263 56.048 -0.457 0.000 1.213 462 H CB 0.961 30.480 29.762 -0.404 0.000 1.431 462 H HN 0.444 nan 8.280 nan 0.000 0.492 463 L N 5.371 126.193 121.223 -0.667 0.000 2.325 463 L HA 0.168 4.482 4.340 -0.043 0.000 0.284 463 L C 0.788 177.274 176.870 -0.640 0.000 1.089 463 L CA -0.050 54.486 54.840 -0.507 0.000 0.836 463 L CB 0.303 42.197 42.059 -0.276 0.000 1.184 463 L HN 0.738 nan 8.230 nan 0.000 0.444 464 N N 4.242 122.636 118.700 -0.510 0.000 3.050 464 N HA 0.047 4.761 4.740 -0.043 0.000 0.289 464 N C 0.038 175.334 175.510 -0.356 0.000 1.209 464 N CA -0.382 52.427 53.050 -0.402 0.000 1.154 464 N CB 0.231 38.638 38.487 -0.134 0.000 1.444 464 N HN 0.511 nan 8.380 nan 0.000 0.529 465 R N 2.518 122.630 120.500 -0.646 0.000 4.556 465 R HA 0.122 4.437 4.340 -0.043 0.000 0.197 465 R C -1.064 174.697 176.300 -0.898 0.000 1.791 465 R CA 0.360 56.085 56.100 -0.624 0.000 1.526 465 R CB -0.291 29.733 30.300 -0.461 0.000 1.410 465 R HN 0.294 nan 8.270 nan 0.000 0.826 466 F N -0.872 119.048 119.950 -0.051 0.000 2.569 466 F HA 0.310 4.815 4.527 -0.037 0.000 0.312 466 F C 0.163 175.935 175.800 -0.046 0.000 1.109 466 F CA -1.103 56.865 58.000 -0.053 0.000 0.919 466 F CB 1.941 40.918 39.000 -0.039 0.000 1.211 466 F HN -0.036 nan 8.300 nan 0.000 0.446 467 S N 1.066 116.844 115.700 0.129 0.000 2.500 467 S HA 0.976 5.420 4.470 -0.043 0.000 0.301 467 S C -0.629 174.005 174.600 0.057 0.000 1.092 467 S CA -0.703 57.537 58.200 0.067 0.000 1.030 467 S CB 1.905 65.118 63.200 0.022 0.000 1.031 467 S HN 0.952 nan 8.310 nan 0.000 0.483 468 A N 1.588 124.431 122.820 0.039 0.000 2.373 468 A HA 1.005 5.300 4.320 -0.043 0.000 0.291 468 A C 0.176 177.769 177.584 0.015 0.000 1.171 468 A CA -0.844 51.207 52.037 0.022 0.000 0.922 468 A CB 1.447 20.456 19.000 0.014 0.000 1.400 468 A HN 1.384 nan 8.150 nan 0.000 0.474 469 S N -2.580 113.127 115.700 0.011 0.000 2.683 469 S HA 0.359 4.804 4.470 -0.043 0.000 0.264 469 S C 0.427 175.031 174.600 0.008 0.000 1.066 469 S CA -0.373 57.833 58.200 0.010 0.000 0.846 469 S CB 0.682 63.888 63.200 0.011 0.000 1.114 469 S HN 0.737 nan 8.310 nan 0.000 0.476 470 R N 0.992 121.497 120.500 0.008 0.000 2.070 470 R HA 0.156 4.471 4.340 -0.043 0.000 0.227 470 R C 2.327 178.633 176.300 0.009 0.000 1.147 470 R CA 2.479 58.583 56.100 0.007 0.000 0.924 470 R CB -1.344 28.960 30.300 0.007 0.000 0.827 470 R HN 0.720 nan 8.270 nan 0.000 0.431 471 G N -0.661 108.146 108.800 0.011 0.000 2.553 471 G HA2 -0.264 3.670 3.960 -0.043 0.000 0.218 471 G HA3 -0.264 3.670 3.960 -0.043 0.000 0.218 471 G C 0.500 175.411 174.900 0.019 0.000 1.195 471 G CA 1.486 46.594 45.100 0.015 0.000 0.779 471 G HN 0.562 nan 8.290 nan 0.000 0.577 472 S N -1.634 114.078 115.700 0.019 0.000 2.688 472 S HA 0.657 5.102 4.470 -0.043 0.000 0.275 472 S C -1.432 173.178 174.600 0.017 0.000 1.175 472 S CA -1.017 57.198 58.200 0.025 0.000 0.818 472 S CB 1.668 64.891 63.200 0.038 0.000 1.157 472 S HN 0.238 nan 8.310 nan 0.000 0.482 473 I N 0.916 121.495 120.570 0.015 0.000 2.474 473 I HA 0.654 4.799 4.170 -0.043 0.000 0.294 473 I C -0.158 175.958 176.117 -0.003 0.000 1.005 473 I CA -0.433 60.869 61.300 0.004 0.000 1.113 473 I CB 1.836 39.818 38.000 -0.031 0.000 1.289 473 I HN 0.548 nan 8.210 nan 0.000 0.436 474 K N 3.362 123.773 120.400 0.018 0.000 2.477 474 K HA 0.402 4.697 4.320 -0.043 0.000 0.255 474 K C -0.872 175.739 176.600 0.019 0.000 0.952 474 K CA -1.120 55.164 56.287 -0.006 0.000 0.826 474 K CB 2.789 35.283 32.500 -0.010 0.000 1.331 474 K HN 0.529 nan 8.250 nan 0.000 0.437 475 K N 1.070 121.446 120.400 -0.040 0.000 2.448 475 K HA 0.087 4.382 4.320 -0.043 0.000 0.278 475 K C -0.471 176.069 176.600 -0.101 0.000 1.009 475 K CA 0.217 56.441 56.287 -0.105 0.000 0.995 475 K CB 0.482 32.892 32.500 -0.150 0.000 0.917 475 K HN 0.405 nan 8.250 nan 0.000 0.481 476 S N 2.378 117.993 115.700 -0.141 0.000 2.499 476 S HA 0.072 4.516 4.470 -0.043 0.000 0.275 476 S C 0.326 174.861 174.600 -0.108 0.000 1.257 476 S CA -0.715 57.420 58.200 -0.108 0.000 1.050 476 S CB 1.417 64.550 63.200 -0.112 0.000 0.937 476 S HN 0.650 nan 8.310 nan 0.000 0.490 477 S N 1.526 117.182 115.700 -0.072 0.000 2.556 477 S HA 0.069 4.514 4.470 -0.043 0.000 0.216 477 S C 0.537 175.114 174.600 -0.038 0.000 0.970 477 S CA -0.297 57.871 58.200 -0.053 0.000 0.912 477 S CB 0.050 63.225 63.200 -0.042 0.000 0.790 477 S HN 0.578 nan 8.310 nan 0.000 0.504 478 V N 3.486 123.373 119.914 -0.045 0.000 2.699 478 V HA -0.045 4.050 4.120 -0.043 0.000 0.296 478 V C 1.345 177.428 176.094 -0.019 0.000 1.030 478 V CA 0.147 62.425 62.300 -0.037 0.000 1.219 478 V CB -1.016 30.778 31.823 -0.049 0.000 0.848 478 V HN 0.479 nan 8.190 nan 0.000 0.468 479 G N 4.997 113.791 108.800 -0.011 0.000 2.305 479 G HA2 0.345 4.280 3.960 -0.043 0.000 0.243 479 G HA3 0.345 4.280 3.960 -0.043 0.000 0.243 479 G C -0.479 174.430 174.900 0.015 0.000 1.288 479 G CA -0.262 44.841 45.100 0.006 0.000 0.901 479 G HN 0.680 nan 8.290 nan 0.000 0.516 480 V N 3.691 123.644 119.914 0.066 0.000 2.531 480 V HA 0.238 4.332 4.120 -0.043 0.000 0.301 480 V C -0.486 175.668 176.094 0.101 0.000 1.034 480 V CA -0.994 61.366 62.300 0.101 0.000 0.865 480 V CB 1.927 33.837 31.823 0.144 0.000 0.995 480 V HN 0.823 nan 8.190 nan 0.000 0.424 481 D N 5.409 125.817 120.400 0.014 0.000 2.347 481 D HA 0.344 4.959 4.640 -0.043 0.000 0.235 481 D C -1.027 175.259 176.300 -0.023 0.000 1.149 481 D CA -0.204 53.720 54.000 -0.128 0.000 0.850 481 D CB 0.861 41.614 40.800 -0.078 0.000 1.061 481 D HN 0.342 nan 8.370 nan 0.000 0.487 482 F N 1.513 121.506 119.950 0.071 0.000 2.529 482 F HA 0.615 5.134 4.527 -0.012 0.000 0.320 482 F C -2.658 173.242 175.800 0.167 0.000 1.118 482 F CA -2.840 55.243 58.000 0.138 0.000 0.915 482 F CB 0.480 39.590 39.000 0.183 0.000 1.161 482 F HN -0.004 nan 8.300 nan 0.000 0.445 483 P HA 0.108 nan 4.420 nan 0.000 0.268 483 P C 0.285 177.830 177.300 0.409 0.000 1.204 483 P CA -0.181 63.088 63.100 0.281 0.000 0.768 483 P CB 0.986 32.846 31.700 0.267 0.000 0.842 484 L N 1.858 123.244 121.223 0.272 0.000 2.209 484 L HA -0.046 4.269 4.340 -0.043 0.000 0.207 484 L C 2.013 179.099 176.870 0.360 0.000 1.094 484 L CA 1.846 56.874 54.840 0.314 0.000 0.790 484 L CB -0.532 41.650 42.059 0.204 0.000 0.932 484 L HN 0.389 nan 8.230 nan 0.000 0.447 485 Q N -1.411 118.560 119.800 0.285 0.000 2.548 485 Q HA 0.194 4.508 4.340 -0.043 0.000 0.230 485 Q C 0.773 176.913 176.000 0.233 0.000 0.899 485 Q CA 0.184 56.137 55.803 0.250 0.000 0.936 485 Q CB 0.774 29.621 28.738 0.182 0.000 1.114 485 Q HN 0.182 nan 8.270 nan 0.000 0.606 486 R N 1.551 122.168 120.500 0.195 0.000 2.335 486 R HA 0.319 4.634 4.340 -0.043 0.000 0.302 486 R C -1.318 175.072 176.300 0.150 0.000 1.147 486 R CA -0.353 55.838 56.100 0.152 0.000 1.111 486 R CB 0.266 30.622 30.300 0.094 0.000 1.122 486 R HN -0.002 nan 8.270 nan 0.000 0.557 487 L N 2.270 123.596 121.223 0.170 0.000 2.289 487 L HA 0.435 4.750 4.340 -0.043 0.000 0.285 487 L C -0.787 176.112 176.870 0.047 0.000 1.049 487 L CA 0.241 55.113 54.840 0.054 0.000 0.804 487 L CB 1.879 43.837 42.059 -0.168 0.000 1.195 487 L HN 0.389 nan 8.230 nan 0.000 0.428 488 S N 6.376 122.079 115.700 0.006 0.000 2.789 488 S HA 0.511 4.955 4.470 -0.043 0.000 0.286 488 S C -0.440 174.152 174.600 -0.015 0.000 1.153 488 S CA -0.804 57.392 58.200 -0.008 0.000 1.084 488 S CB 0.501 63.699 63.200 -0.004 0.000 1.036 488 S HN 0.678 nan 8.310 nan 0.000 0.484 489 L N 3.604 124.797 121.223 -0.051 0.000 3.218 489 L HA 0.508 4.822 4.340 -0.043 0.000 0.279 489 L C 1.389 178.261 176.870 0.004 0.000 1.287 489 L CA -0.283 54.592 54.840 0.059 0.000 1.024 489 L CB -0.841 41.248 42.059 0.050 0.000 1.409 489 L HN 0.749 nan 8.230 nan 0.000 0.580 490 G N 1.225 109.947 108.800 -0.129 0.000 2.513 490 G HA2 -0.300 3.634 3.960 -0.043 0.000 0.219 490 G HA3 -0.300 3.634 3.960 -0.043 0.000 0.219 490 G C 0.868 175.690 174.900 -0.131 0.000 1.160 490 G CA 1.212 46.232 45.100 -0.132 0.000 0.767 490 G HN 0.394 nan 8.290 nan 0.000 0.571 491 D N 0.236 120.451 120.400 -0.309 0.000 2.357 491 D HA -0.074 4.540 4.640 -0.043 0.000 0.216 491 D C 1.455 177.366 176.300 -0.647 0.000 0.973 491 D CA 0.705 54.375 54.000 -0.550 0.000 0.912 491 D CB -0.258 40.046 40.800 -0.826 0.000 0.900 491 D HN 0.512 nan 8.370 nan 0.000 0.501 492 F N -0.563 119.445 119.950 0.096 0.000 2.682 492 F HA 0.434 4.935 4.527 -0.044 0.000 0.308 492 F C 1.114 177.061 175.800 0.245 0.000 1.093 492 F CA -0.539 57.564 58.000 0.171 0.000 1.244 492 F CB 0.010 39.123 39.000 0.189 0.000 1.052 492 F HN -0.177 nan 8.300 nan 0.000 0.573 493 A N 0.273 123.315 122.820 0.370 0.000 2.247 493 A HA 0.795 5.089 4.320 -0.043 0.000 0.313 493 A C 0.334 178.046 177.584 0.213 0.000 1.109 493 A CA -0.016 52.265 52.037 0.408 0.000 0.890 493 A CB 0.493 19.819 19.000 0.543 0.000 1.239 493 A HN 0.178 nan 8.150 nan 0.000 0.506 500 P HA 0.536 nan 4.420 nan 0.000 0.279 500 P C -0.820 176.260 177.300 -0.367 0.000 1.239 500 P CA -0.424 62.380 63.100 -0.494 0.000 0.789 500 P CB 1.174 32.409 31.700 -0.774 0.000 0.933 501 V N 3.944 123.651 119.914 -0.344 0.000 2.448 501 V HA 0.311 4.406 4.120 -0.043 0.000 0.295 501 V C -0.529 175.413 176.094 -0.253 0.000 1.025 501 V CA -0.491 61.693 62.300 -0.193 0.000 0.859 501 V CB 0.873 32.635 31.823 -0.102 0.000 0.988 501 V HN 0.451 nan 8.190 nan 0.000 0.431 502 Y N 2.719 123.030 120.300 0.019 0.000 2.528 502 Y HA 0.656 5.181 4.550 -0.043 0.000 0.335 502 Y C 0.219 176.284 175.900 0.275 0.000 1.093 502 Y CA -0.575 57.612 58.100 0.146 0.000 1.134 502 Y CB 1.914 40.445 38.460 0.118 0.000 1.253 502 Y HN 0.607 nan 8.280 nan 0.000 0.478 503 Q N 2.077 122.229 119.800 0.587 0.000 2.347 503 Q HA 0.508 4.822 4.340 -0.043 0.000 0.271 503 Q C -2.026 174.316 176.000 0.570 0.000 1.064 503 Q CA -1.091 55.026 55.803 0.523 0.000 0.800 503 Q CB 1.891 30.819 28.738 0.316 0.000 1.304 503 Q HN 0.739 nan 8.270 nan 0.000 0.438 504 L N 4.721 126.181 121.223 0.395 0.000 2.367 504 L HA 0.169 4.484 4.340 -0.043 0.000 0.275 504 L C -0.485 176.589 176.870 0.339 0.000 1.129 504 L CA 0.464 55.336 54.840 0.053 0.000 0.839 504 L CB 0.465 42.541 42.059 0.028 0.000 1.133 504 L HN 0.848 nan 8.230 nan 0.000 0.453 505 Y N 2.982 123.352 120.300 0.117 0.000 2.448 505 Y HA 0.819 5.345 4.550 -0.041 0.000 0.257 505 Y C -0.057 175.841 175.900 -0.003 0.000 1.089 505 Y CA -0.179 57.907 58.100 -0.023 0.000 1.245 505 Y CB -0.148 38.294 38.460 -0.030 0.000 1.282 505 Y HN 0.548 nan 8.280 nan 0.000 0.529 506 A N 0.729 123.378 122.820 -0.284 0.000 2.577 506 A HA 0.673 4.968 4.320 -0.043 0.000 0.297 506 A C -2.177 175.422 177.584 0.024 0.000 1.060 506 A CA -0.578 51.355 52.037 -0.173 0.000 0.697 506 A CB 0.859 19.480 19.000 -0.632 0.000 1.281 506 A HN 0.213 nan 8.150 nan 0.000 0.402 507 L N 0.462 121.766 121.223 0.136 0.000 2.341 507 L HA 0.693 5.008 4.340 -0.043 0.000 0.267 507 L C -0.517 176.468 176.870 0.192 0.000 1.009 507 L CA -0.338 54.582 54.840 0.135 0.000 0.819 507 L CB 2.189 44.304 42.059 0.094 0.000 1.323 507 L HN 0.760 nan 8.230 nan 0.000 0.425 508 C N 1.520 120.961 119.300 0.235 0.000 2.303 508 C HA 0.499 4.934 4.460 -0.043 0.000 0.326 508 C C -0.024 175.166 174.990 0.333 0.000 1.285 508 C CA -0.837 58.357 59.018 0.292 0.000 1.675 508 C CB 0.396 28.328 27.740 0.321 0.000 2.289 508 C HN 0.616 nan 8.230 nan 0.000 0.512 509 N N 1.566 120.472 118.700 0.345 0.000 2.370 509 N HA 0.371 5.086 4.740 -0.043 0.000 0.303 509 N C -1.199 174.487 175.510 0.292 0.000 1.103 509 N CA -0.264 52.959 53.050 0.287 0.000 0.848 509 N CB 1.361 39.963 38.487 0.192 0.000 1.235 509 N HN 0.817 nan 8.380 nan 0.000 0.496 510 H N 0.513 119.586 119.070 0.005 0.000 2.600 510 H HA 0.322 4.851 4.556 -0.044 0.000 0.357 510 H C -1.377 173.836 175.328 -0.193 0.000 1.106 510 H CA -0.303 55.555 56.048 -0.317 0.000 1.193 510 H CB 1.473 30.879 29.762 -0.594 0.000 1.594 510 H HN 0.326 nan 8.280 nan 0.000 0.526 511 S N 3.212 118.572 115.700 -0.567 0.000 2.669 511 S HA 0.656 5.100 4.470 -0.043 0.000 0.315 511 S C -0.079 174.195 174.600 -0.543 0.000 1.106 511 S CA 0.336 58.312 58.200 -0.374 0.000 1.107 511 S CB 0.489 63.595 63.200 -0.157 0.000 0.990 511 S HN 1.069 nan 8.310 nan 0.000 0.471 512 G N 2.810 111.376 108.800 -0.389 0.000 2.491 512 G HA2 0.351 4.286 3.960 -0.043 0.000 0.183 512 G HA3 0.351 4.286 3.960 -0.043 0.000 0.183 512 G C -0.637 174.105 174.900 -0.263 0.000 1.221 512 G CA 0.078 45.008 45.100 -0.283 0.000 0.996 512 G HN 1.295 nan 8.290 nan 0.000 0.474 513 S N -1.718 113.709 115.700 -0.455 0.000 2.900 513 S HA 0.647 5.091 4.470 -0.043 0.000 0.320 513 S C 1.415 175.832 174.600 -0.305 0.000 1.130 513 S CA 0.533 58.504 58.200 -0.381 0.000 0.863 513 S CB 1.083 63.980 63.200 -0.504 0.000 1.295 513 S HN 1.523 nan 8.310 nan 0.000 0.596 514 V N 0.575 120.293 119.914 -0.327 0.000 2.392 514 V HA -0.160 3.935 4.120 -0.043 0.000 0.249 514 V C 2.059 177.978 176.094 -0.292 0.000 1.059 514 V CA 2.265 64.377 62.300 -0.312 0.000 1.051 514 V CB -1.774 29.797 31.823 -0.419 0.000 0.658 514 V HN 0.926 nan 8.190 nan 0.000 0.455 515 H N -0.864 118.156 119.070 -0.084 0.000 2.562 515 H HA 0.314 4.845 4.556 -0.042 0.000 0.267 515 H C 0.256 175.678 175.328 0.156 0.000 0.959 515 H CA 0.624 56.695 56.048 0.039 0.000 1.204 515 H CB 0.226 30.060 29.762 0.119 0.000 1.430 515 H HN 0.695 nan 8.280 nan 0.000 0.545 516 Y N -2.162 118.248 120.300 0.182 0.000 2.609 516 Y HA 0.708 5.233 4.550 -0.042 0.000 0.336 516 Y C -0.081 175.876 175.900 0.095 0.000 1.129 516 Y CA -1.058 57.126 58.100 0.141 0.000 1.040 516 Y CB 1.008 39.528 38.460 0.101 0.000 1.310 516 Y HN 0.045 nan 8.280 nan 0.000 0.460 517 G N 0.557 109.485 108.800 0.213 0.000 2.356 517 G HA2 0.387 4.321 3.960 -0.043 0.000 0.281 517 G HA3 0.387 4.321 3.960 -0.043 0.000 0.281 517 G C -2.519 172.343 174.900 -0.062 0.000 1.246 517 G CA -0.778 44.228 45.100 -0.155 0.000 0.889 517 G HN 1.082 nan 8.290 nan 0.000 0.486 518 H N -1.369 117.493 119.070 -0.346 0.000 2.768 518 H HA 0.751 5.280 4.556 -0.044 0.000 0.371 518 H C -1.764 173.440 175.328 -0.206 0.000 1.151 518 H CA -0.634 55.330 56.048 -0.141 0.000 1.165 518 H CB 1.771 31.503 29.762 -0.050 0.000 1.722 518 H HN 0.453 nan 8.280 nan 0.000 0.543 519 Y N 1.927 122.001 120.300 -0.376 0.000 2.377 519 Y HA 0.416 4.941 4.550 -0.043 0.000 0.339 519 Y C 0.297 176.093 175.900 -0.173 0.000 1.011 519 Y CA -0.314 57.723 58.100 -0.106 0.000 1.093 519 Y CB 2.070 40.550 38.460 0.034 0.000 1.201 519 Y HN 0.740 nan 8.280 nan 0.000 0.455 520 T N -0.300 114.382 114.554 0.214 0.000 2.930 520 T HA 0.932 5.256 4.350 -0.043 0.000 0.290 520 T C -0.807 174.034 174.700 0.235 0.000 1.052 520 T CA -1.059 61.170 62.100 0.215 0.000 1.017 520 T CB 1.847 70.854 68.868 0.232 0.000 1.137 520 T HN 0.752 nan 8.240 nan 0.000 0.511 521 A N 1.722 124.682 122.820 0.234 0.000 2.342 521 A HA 0.766 5.060 4.320 -0.043 0.000 0.323 521 A C -0.729 177.044 177.584 0.315 0.000 1.125 521 A CA -0.951 51.214 52.037 0.213 0.000 0.785 521 A CB 0.672 19.731 19.000 0.098 0.000 1.221 521 A HN 0.856 nan 8.150 nan 0.000 0.463 522 L N 1.876 123.276 121.223 0.295 0.000 2.287 522 L HA 0.509 4.823 4.340 -0.043 0.000 0.287 522 L C -0.840 176.335 176.870 0.508 0.000 1.022 522 L CA -0.357 54.729 54.840 0.410 0.000 0.814 522 L CB 1.381 43.617 42.059 0.296 0.000 1.217 522 L HN 0.735 nan 8.230 nan 0.000 0.420 523 C N 2.173 121.816 119.300 0.573 0.000 2.498 523 C HA 0.574 5.009 4.460 -0.043 0.000 0.316 523 C C 0.145 175.123 174.990 -0.021 0.000 1.209 523 C CA -1.125 58.060 59.018 0.278 0.000 1.518 523 C CB 1.559 29.364 27.740 0.108 0.000 2.147 523 C HN 0.818 nan 8.230 nan 0.000 0.483 524 R N 1.427 121.508 120.500 -0.698 0.000 2.340 524 R HA 0.620 4.935 4.340 -0.043 0.000 0.300 524 R C 0.014 176.127 176.300 -0.312 0.000 1.069 524 R CA 0.175 55.686 56.100 -0.981 0.000 0.984 524 R CB 0.079 29.563 30.300 -1.361 0.000 1.003 524 R HN 1.042 nan 8.270 nan 0.000 0.459 525 C N 1.805 120.989 119.300 -0.193 0.000 3.157 525 C HA 0.441 4.876 4.460 -0.043 0.000 0.368 525 C C 1.425 176.374 174.990 -0.069 0.000 1.623 525 C CA -0.772 58.213 59.018 -0.054 0.000 1.530 525 C CB 1.535 29.305 27.740 0.051 0.000 2.152 525 C HN 0.899 nan 8.230 nan 0.000 0.456 526 Q N 0.476 120.265 119.800 -0.018 0.000 2.135 526 Q HA -0.116 4.199 4.340 -0.043 0.000 0.204 526 Q C 1.448 177.440 176.000 -0.013 0.000 0.981 526 Q CA 2.324 58.119 55.803 -0.013 0.000 0.856 526 Q CB -0.379 28.363 28.738 0.006 0.000 0.902 526 Q HN 0.980 nan 8.270 nan 0.000 0.425 527 T N -2.149 112.404 114.554 -0.003 0.000 3.260 527 T HA 0.520 4.845 4.350 -0.043 0.000 0.254 527 T C 0.552 175.239 174.700 -0.022 0.000 0.951 527 T CA 0.015 62.114 62.100 -0.000 0.000 0.918 527 T CB 0.444 69.319 68.868 0.012 0.000 1.098 527 T HN 0.460 nan 8.240 nan 0.000 0.563 528 G N 0.765 109.540 108.800 -0.041 0.000 2.548 528 G HA2 -0.060 3.874 3.960 -0.043 0.000 0.208 528 G HA3 -0.060 3.874 3.960 -0.043 0.000 0.208 528 G C -1.127 173.685 174.900 -0.147 0.000 1.308 528 G CA -0.849 44.231 45.100 -0.033 0.000 0.924 528 G HN 0.431 nan 8.290 nan 0.000 0.540 529 W N 0.126 121.356 121.300 -0.117 0.000 2.516 529 W HA 0.791 5.438 4.660 -0.021 0.000 0.343 529 W C 0.460 176.803 176.519 -0.294 0.000 1.094 529 W CA -0.114 57.188 57.345 -0.070 0.000 1.250 529 W CB 1.362 30.818 29.460 -0.007 0.000 1.308 529 W HN 0.764 nan 8.180 nan 0.000 0.588 530 H N -0.828 118.416 119.070 0.290 0.000 2.928 530 H HA 0.586 5.118 4.556 -0.041 0.000 0.371 530 H C -0.857 174.540 175.328 0.116 0.000 1.186 530 H CA -0.957 55.135 56.048 0.073 0.000 1.134 530 H CB 1.457 31.121 29.762 -0.163 0.000 1.824 530 H HN 0.057 nan 8.280 nan 0.000 0.554 531 V N 1.828 121.802 119.914 0.100 0.000 2.617 531 V HA 0.265 4.359 4.120 -0.043 0.000 0.298 531 V C -0.939 175.106 176.094 -0.083 0.000 1.048 531 V CA -0.631 61.743 62.300 0.123 0.000 0.964 531 V CB 0.742 32.625 31.823 0.100 0.000 1.004 531 V HN 0.623 nan 8.190 nan 0.000 0.466 532 Y N 2.249 122.631 120.300 0.136 0.000 2.326 532 Y HA 0.473 4.997 4.550 -0.044 0.000 0.329 532 Y C 0.141 176.110 175.900 0.115 0.000 0.973 532 Y CA -0.833 57.330 58.100 0.104 0.000 1.162 532 Y CB 1.522 40.028 38.460 0.077 0.000 1.147 532 Y HN 0.637 nan 8.280 nan 0.000 0.456 533 N N 3.882 122.711 118.700 0.215 0.000 2.804 533 N HA 0.236 4.950 4.740 -0.043 0.000 0.251 533 N C -0.397 175.237 175.510 0.207 0.000 1.250 533 N CA -0.080 53.110 53.050 0.234 0.000 0.820 533 N CB 0.185 38.782 38.487 0.184 0.000 1.156 533 N HN 0.699 nan 8.380 nan 0.000 0.512 534 D N -0.138 120.380 120.400 0.197 0.000 4.049 534 D HA -0.319 4.295 4.640 -0.043 0.000 0.154 534 D C 0.903 177.275 176.300 0.119 0.000 0.764 534 D CA 2.460 56.545 54.000 0.141 0.000 1.058 534 D CB -1.238 39.657 40.800 0.157 0.000 0.472 534 D HN 0.532 nan 8.370 nan 0.000 0.449 535 S N 0.651 116.407 115.700 0.094 0.000 2.603 535 S HA 0.008 4.452 4.470 -0.043 0.000 0.220 535 S C 0.842 175.480 174.600 0.062 0.000 0.967 535 S CA 0.685 58.928 58.200 0.072 0.000 0.920 535 S CB 0.330 63.563 63.200 0.055 0.000 0.773 535 S HN 0.429 nan 8.310 nan 0.000 0.529 536 R N 0.683 121.222 120.500 0.065 0.000 2.393 536 R HA 0.638 4.953 4.340 -0.043 0.000 0.310 536 R C -1.735 174.569 176.300 0.006 0.000 0.968 536 R CA -0.438 55.684 56.100 0.035 0.000 0.867 536 R CB 1.463 31.787 30.300 0.039 0.000 1.124 536 R HN 0.187 nan 8.270 nan 0.000 0.450 537 V N 3.142 123.025 119.914 -0.051 0.000 2.709 537 V HA 0.563 4.658 4.120 -0.043 0.000 0.308 537 V C -0.850 175.176 176.094 -0.113 0.000 1.062 537 V CA -0.582 61.605 62.300 -0.187 0.000 0.901 537 V CB 1.893 33.547 31.823 -0.282 0.000 1.003 537 V HN 0.979 nan 8.190 nan 0.000 0.425 538 S N 4.717 120.362 115.700 -0.092 0.000 2.547 538 S HA 0.763 5.208 4.470 -0.043 0.000 0.270 538 S C -3.359 171.286 174.600 0.076 0.000 1.150 538 S CA -1.358 56.850 58.200 0.015 0.000 0.850 538 S CB 2.577 65.779 63.200 0.003 0.000 1.118 538 S HN 0.423 nan 8.310 nan 0.000 0.461 539 P HA 0.547 nan 4.420 nan 0.000 0.272 539 P C -1.146 176.132 177.300 -0.038 0.000 1.230 539 P CA -0.522 62.528 63.100 -0.083 0.000 0.788 539 P CB 0.752 32.392 31.700 -0.100 0.000 0.949 540 V N 0.659 120.549 119.914 -0.039 0.000 3.000 540 V HA 0.319 4.413 4.120 -0.043 0.000 0.300 540 V C -0.173 175.919 176.094 -0.002 0.000 1.251 540 V CA -0.447 61.851 62.300 -0.003 0.000 0.972 540 V CB 2.305 34.146 31.823 0.031 0.000 1.065 540 V HN 0.766 nan 8.190 nan 0.000 0.431 541 S N 3.333 119.016 115.700 -0.028 0.000 2.645 541 S HA 0.251 4.695 4.470 -0.043 0.000 0.266 541 S C 1.047 175.579 174.600 -0.114 0.000 1.258 541 S CA 0.375 58.556 58.200 -0.032 0.000 0.990 541 S CB 1.108 64.289 63.200 -0.032 0.000 0.967 541 S HN 0.928 nan 8.310 nan 0.000 0.556 542 E N 0.706 120.844 120.200 -0.104 0.000 2.463 542 E HA -0.220 4.104 4.350 -0.043 0.000 0.201 542 E C 0.838 177.310 176.600 -0.212 0.000 1.045 542 E CA 0.878 57.145 56.400 -0.221 0.000 0.872 542 E CB -0.311 29.367 29.700 -0.036 0.000 0.797 542 E HN 0.690 nan 8.360 nan 0.000 0.538 543 N N 0.068 118.682 118.700 -0.143 0.000 2.439 543 N HA -0.014 4.700 4.740 -0.043 0.000 0.176 543 N C 1.644 177.078 175.510 -0.127 0.000 1.029 543 N CA 0.385 53.363 53.050 -0.121 0.000 0.886 543 N CB 0.185 38.626 38.487 -0.076 0.000 1.057 543 N HN 0.283 nan 8.380 nan 0.000 0.437 544 Q N 0.555 120.287 119.800 -0.113 0.000 2.167 544 Q HA -0.066 4.248 4.340 -0.043 0.000 0.202 544 Q C 2.150 178.078 176.000 -0.120 0.000 0.970 544 Q CA 1.047 56.795 55.803 -0.090 0.000 0.855 544 Q CB -0.020 28.684 28.738 -0.056 0.000 0.911 544 Q HN 0.213 nan 8.270 nan 0.000 0.438 545 V N 0.142 119.918 119.914 -0.230 0.000 2.323 545 V HA -0.111 3.983 4.120 -0.043 0.000 0.244 545 V C 2.098 178.075 176.094 -0.195 0.000 1.041 545 V CA 1.871 63.995 62.300 -0.293 0.000 1.025 545 V CB -0.663 30.715 31.823 -0.742 0.000 0.656 545 V HN 0.301 nan 8.190 nan 0.000 0.451 546 A N 0.773 123.433 122.820 -0.268 0.000 2.024 546 A HA -0.129 4.166 4.320 -0.043 0.000 0.220 546 A C 2.344 179.705 177.584 -0.370 0.000 1.164 546 A CA 2.381 54.209 52.037 -0.347 0.000 0.643 546 A CB -0.777 18.050 19.000 -0.288 0.000 0.806 546 A HN 1.110 nan 8.150 nan 0.000 0.451 547 S N -1.135 114.453 115.700 -0.187 0.000 2.539 547 S HA 0.258 4.702 4.470 -0.043 0.000 0.221 547 S C 0.521 175.107 174.600 -0.024 0.000 0.987 547 S CA 0.125 58.249 58.200 -0.126 0.000 0.929 547 S CB -0.171 62.971 63.200 -0.097 0.000 0.832 547 S HN 0.246 nan 8.310 nan 0.000 0.492 548 S N 2.351 118.076 115.700 0.042 0.000 2.566 548 S HA 0.082 4.527 4.470 -0.043 0.000 0.280 548 S C 1.118 175.840 174.600 0.204 0.000 1.343 548 S CA -0.282 57.992 58.200 0.124 0.000 1.036 548 S CB 0.908 64.203 63.200 0.159 0.000 0.866 548 S HN 0.602 nan 8.310 nan 0.000 0.526 549 E N 1.809 122.098 120.200 0.149 0.000 2.051 549 E HA 0.012 4.337 4.350 -0.043 0.000 0.192 549 E C 0.839 177.552 176.600 0.189 0.000 0.991 549 E CA 0.669 57.157 56.400 0.146 0.000 0.799 549 E CB -0.294 29.452 29.700 0.076 0.000 0.748 549 E HN 0.982 nan 8.360 nan 0.000 0.449 550 G N -0.346 108.543 108.800 0.148 0.000 3.000 550 G HA2 -0.293 3.641 3.960 -0.043 0.000 0.686 550 G HA3 -0.293 3.641 3.960 -0.043 0.000 0.686 550 G C -0.471 174.481 174.900 0.086 0.000 1.114 550 G CA 0.206 45.327 45.100 0.036 0.000 0.902 550 G HN 0.353 nan 8.290 nan 0.000 0.564 551 Y N 1.653 121.932 120.300 -0.035 0.000 2.846 551 Y HA 0.497 5.020 4.550 -0.046 0.000 0.258 551 Y C 1.053 176.937 175.900 -0.027 0.000 1.077 551 Y CA 0.865 58.951 58.100 -0.024 0.000 1.270 551 Y CB 0.536 39.067 38.460 0.118 0.000 1.476 551 Y HN 0.780 nan 8.280 nan 0.000 0.460 552 V N 3.823 123.702 119.914 -0.058 0.000 2.378 552 V HA 0.370 4.464 4.120 -0.043 0.000 0.288 552 V C -0.710 175.291 176.094 -0.156 0.000 1.016 552 V CA -0.826 61.359 62.300 -0.191 0.000 0.840 552 V CB 1.350 33.074 31.823 -0.166 0.000 0.994 552 V HN 0.071 nan 8.190 nan 0.000 0.431 553 L N 5.023 126.087 121.223 -0.265 0.000 2.296 553 L HA 0.587 4.902 4.340 -0.043 0.000 0.286 553 L C -0.955 175.771 176.870 -0.241 0.000 1.023 553 L CA -0.281 54.420 54.840 -0.233 0.000 0.812 553 L CB 1.369 43.292 42.059 -0.227 0.000 1.223 553 L HN 0.453 nan 8.230 nan 0.000 0.421 554 F N 2.695 122.465 119.950 -0.301 0.000 2.334 554 F HA 0.403 4.903 4.527 -0.045 0.000 0.367 554 F C -0.228 175.427 175.800 -0.243 0.000 1.115 554 F CA -0.324 57.503 58.000 -0.289 0.000 1.116 554 F CB 0.507 39.125 39.000 -0.637 0.000 1.230 554 F HN 0.243 nan 8.300 nan 0.000 0.484 555 Y N 1.788 122.272 120.300 0.306 0.000 2.387 555 Y HA 0.433 4.955 4.550 -0.047 0.000 0.336 555 Y C -0.186 176.090 175.900 0.626 0.000 1.067 555 Y CA -0.938 57.417 58.100 0.425 0.000 1.114 555 Y CB 1.772 40.329 38.460 0.162 0.000 1.208 555 Y HN 0.479 nan 8.280 nan 0.000 0.458 556 Q N 2.730 123.005 119.800 0.792 0.000 2.333 556 Q HA 0.519 4.833 4.340 -0.043 0.000 0.267 556 Q C -1.329 174.902 176.000 0.384 0.000 1.012 556 Q CA -0.890 55.214 55.803 0.502 0.000 0.824 556 Q CB 2.003 30.819 28.738 0.130 0.000 1.290 556 Q HN 0.674 nan 8.270 nan 0.000 0.449 557 L N 3.194 124.499 121.223 0.138 0.000 2.559 557 L HA 0.014 4.328 4.340 -0.043 0.000 0.274 557 L C -0.130 176.647 176.870 -0.154 0.000 1.205 557 L CA 0.185 54.835 54.840 -0.317 0.000 0.907 557 L CB 0.439 42.319 42.059 -0.298 0.000 1.153 557 L HN 0.746 nan 8.230 nan 0.000 0.490 558 M N 0.000 119.491 119.600 -0.182 0.000 2.572 558 M HA 0.000 4.454 4.480 -0.043 0.000 0.227 558 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 558 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 558 M HN 0.000 nan 8.290 nan 0.000 0.411