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 3ewz_1_B DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLGV 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 223 M HA 0.000 nan 4.480 nan 0.000 0.227 223 M C 0.000 176.299 176.300 -0.002 0.000 1.140 223 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 223 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 224 E N 2.147 122.334 120.200 -0.021 0.000 2.129 224 E HA 0.727 5.084 4.350 0.011 0.000 0.283 224 E C -1.047 175.525 176.600 -0.046 0.000 1.080 224 E CA -0.055 56.327 56.400 -0.031 0.000 0.867 224 E CB 0.355 30.018 29.700 -0.061 0.000 1.056 224 E HN 0.675 nan 8.360 nan 0.000 0.404 225 L N 3.379 124.594 121.223 -0.014 0.000 2.357 225 L HA 0.343 4.690 4.340 0.011 0.000 0.273 225 L C 0.647 177.505 176.870 -0.020 0.000 1.080 225 L CA -0.854 53.983 54.840 -0.005 0.000 0.803 225 L CB 1.352 43.433 42.059 0.038 0.000 1.174 225 L HN 0.612 nan 8.230 nan 0.000 0.443 226 S N 0.852 116.545 115.700 -0.013 0.000 2.580 226 S HA 0.109 4.585 4.470 0.011 0.000 0.266 226 S C 1.013 175.674 174.600 0.102 0.000 1.354 226 S CA -0.239 57.979 58.200 0.030 0.000 1.008 226 S CB 0.240 63.490 63.200 0.085 0.000 0.898 226 S HN 0.462 nan 8.310 nan 0.000 0.555 227 F N 1.031 121.111 119.950 0.216 0.000 2.126 227 F HA 0.017 4.549 4.527 0.010 0.000 0.299 227 F C 2.767 178.625 175.800 0.098 0.000 1.096 227 F CA 0.906 58.955 58.000 0.083 0.000 1.255 227 F CB -0.886 38.106 39.000 -0.012 0.000 0.997 227 F HN 0.808 nan 8.300 nan 0.000 0.479 228 G N -0.321 108.661 108.800 0.303 0.000 2.422 228 G HA2 -0.182 3.784 3.960 0.011 0.000 0.218 228 G HA3 -0.182 3.784 3.960 0.011 0.000 0.218 228 G C 1.803 176.786 174.900 0.138 0.000 1.146 228 G CA 0.764 45.984 45.100 0.200 0.000 0.769 228 G HN 0.434 nan 8.290 nan 0.000 0.547 229 A N 0.732 123.627 122.820 0.126 0.000 1.929 229 A HA 0.090 4.416 4.320 0.011 0.000 0.216 229 A C 2.415 180.052 177.584 0.088 0.000 1.176 229 A CA 1.358 53.447 52.037 0.087 0.000 0.628 229 A CB -0.318 18.721 19.000 0.066 0.000 0.816 229 A HN 0.332 nan 8.150 nan 0.000 0.444 230 R N -0.338 120.233 120.500 0.118 0.000 2.120 230 R HA -0.063 4.284 4.340 0.011 0.000 0.234 230 R C 2.290 178.643 176.300 0.088 0.000 1.123 230 R CA 1.047 57.215 56.100 0.114 0.000 0.975 230 R CB -0.436 29.964 30.300 0.167 0.000 0.866 230 R HN 0.497 nan 8.270 nan 0.000 0.446 231 A N 1.148 124.025 122.820 0.096 0.000 2.070 231 A HA -0.168 4.158 4.320 0.011 0.000 0.220 231 A C 1.451 179.059 177.584 0.040 0.000 1.159 231 A CA 1.293 53.367 52.037 0.063 0.000 0.656 231 A CB -0.142 18.900 19.000 0.070 0.000 0.800 231 A HN 0.336 nan 8.150 nan 0.000 0.453 232 E N -0.739 119.488 120.200 0.045 0.000 2.481 232 E HA 0.222 4.578 4.350 0.011 0.000 0.198 232 E C -0.454 176.161 176.600 0.025 0.000 1.027 232 E CA -0.455 55.963 56.400 0.031 0.000 0.900 232 E CB 0.102 29.823 29.700 0.035 0.000 0.993 232 E HN 0.541 nan 8.360 nan 0.000 0.482 233 L N 1.992 123.232 121.223 0.028 0.000 2.485 233 L HA -0.006 4.340 4.340 0.011 0.000 0.275 233 L C -1.380 175.496 176.870 0.011 0.000 1.207 233 L CA -1.043 53.811 54.840 0.024 0.000 0.855 233 L CB 0.185 42.262 42.059 0.029 0.000 1.114 233 L HN -0.156 nan 8.230 nan 0.000 0.485 234 P HA -0.162 nan 4.420 nan 0.000 0.216 234 P C 0.820 178.119 177.300 -0.002 0.000 1.150 234 P CA 1.549 64.653 63.100 0.007 0.000 0.843 234 P CB 0.145 31.853 31.700 0.013 0.000 0.787 235 R N -1.702 118.797 120.500 -0.001 0.000 2.427 235 R HA 0.192 4.538 4.340 0.011 0.000 0.262 235 R C 0.343 176.617 176.300 -0.044 0.000 0.943 235 R CA -0.630 55.463 56.100 -0.012 0.000 1.081 235 R CB -0.293 30.012 30.300 0.008 0.000 1.166 235 R HN 0.185 nan 8.270 nan 0.000 0.534 236 I N 1.431 121.978 120.570 -0.039 0.000 2.648 236 I HA -0.085 4.091 4.170 0.011 0.000 0.284 236 I C 0.528 176.624 176.117 -0.035 0.000 1.153 236 I CA -0.128 61.142 61.300 -0.050 0.000 1.426 236 I CB 0.213 38.198 38.000 -0.024 0.000 1.381 236 I HN 0.109 nan 8.210 nan 0.000 0.571 237 H N 8.936 127.929 119.070 -0.128 0.000 2.652 237 H HA 0.218 4.780 4.556 0.011 0.000 0.349 237 H C -1.979 173.317 175.328 -0.055 0.000 1.099 237 H CA -1.679 54.317 56.048 -0.086 0.000 1.417 237 H CB 1.448 31.131 29.762 -0.131 0.000 1.457 237 H HN 0.434 nan 8.280 nan 0.000 0.568 238 P HA -0.192 nan 4.420 nan 0.000 0.216 238 P C 1.645 178.997 177.300 0.087 0.000 1.150 238 P CA 0.815 63.880 63.100 -0.058 0.000 0.843 238 P CB 0.303 31.904 31.700 -0.165 0.000 0.787 239 V N -0.390 119.715 119.914 0.317 0.000 2.453 239 V HA -0.187 3.939 4.120 0.011 0.000 0.247 239 V C 2.160 178.285 176.094 0.051 0.000 1.048 239 V CA 2.186 64.583 62.300 0.161 0.000 1.049 239 V CB -1.267 30.634 31.823 0.129 0.000 0.672 239 V HN 0.052 nan 8.190 nan 0.000 0.457 240 A N -1.091 121.760 122.820 0.052 0.000 1.898 240 A HA -0.197 4.130 4.320 0.011 0.000 0.216 240 A C 2.547 180.123 177.584 -0.013 0.000 1.181 240 A CA 2.196 54.212 52.037 -0.036 0.000 0.620 240 A CB -0.920 18.032 19.000 -0.080 0.000 0.819 240 A HN 0.561 nan 8.150 nan 0.000 0.442 241 S N -0.479 115.227 115.700 0.010 0.000 2.368 241 S HA -0.205 4.272 4.470 0.011 0.000 0.225 241 S C 2.136 176.739 174.600 0.005 0.000 1.030 241 S CA 1.899 60.103 58.200 0.007 0.000 0.999 241 S CB -0.330 62.869 63.200 -0.001 0.000 0.844 241 S HN 0.608 nan 8.310 nan 0.000 0.459 242 K N 0.101 120.502 120.400 0.001 0.000 2.032 242 K HA -0.143 4.183 4.320 0.011 0.000 0.209 242 K C 2.177 178.774 176.600 -0.004 0.000 1.048 242 K CA 1.658 57.944 56.287 -0.002 0.000 0.927 242 K CB -0.413 32.086 32.500 -0.002 0.000 0.712 242 K HN 0.379 nan 8.250 nan 0.000 0.441 243 L N 1.618 122.832 121.223 -0.015 0.000 1.994 243 L HA -0.150 4.196 4.340 0.011 0.000 0.208 243 L C 2.054 178.890 176.870 -0.056 0.000 1.071 243 L CA 1.582 56.399 54.840 -0.037 0.000 0.745 243 L CB -0.495 41.524 42.059 -0.067 0.000 0.892 243 L HN 0.243 nan 8.230 nan 0.000 0.431 244 L N -0.894 120.302 121.223 -0.044 0.000 2.083 244 L HA -0.205 4.141 4.340 0.011 0.000 0.209 244 L C 2.780 179.678 176.870 0.047 0.000 1.083 244 L CA 1.275 56.103 54.840 -0.020 0.000 0.752 244 L CB -0.482 41.607 42.059 0.051 0.000 0.899 244 L HN 0.248 nan 8.230 nan 0.000 0.433 245 R N 0.027 120.552 120.500 0.042 0.000 2.075 245 R HA -0.163 4.184 4.340 0.011 0.000 0.232 245 R C 2.254 178.583 176.300 0.049 0.000 1.126 245 R CA 1.632 57.767 56.100 0.057 0.000 0.963 245 R CB -0.460 29.862 30.300 0.036 0.000 0.858 245 R HN 0.327 nan 8.270 nan 0.000 0.435 246 L N -1.896 119.340 121.223 0.021 0.000 2.217 246 L HA 0.052 4.398 4.340 0.011 0.000 0.211 246 L C 2.068 178.938 176.870 0.000 0.000 1.107 246 L CA 1.434 56.282 54.840 0.013 0.000 0.783 246 L CB -0.533 41.534 42.059 0.014 0.000 0.919 246 L HN -0.011 nan 8.230 nan 0.000 0.442 247 M N -0.320 119.272 119.600 -0.014 0.000 2.080 247 M HA -0.200 4.286 4.480 0.011 0.000 0.260 247 M C 2.474 178.833 176.300 0.097 0.000 1.068 247 M CA 2.051 57.335 55.300 -0.026 0.000 1.109 247 M CB -0.381 32.087 32.600 -0.220 0.000 1.342 247 M HN 0.396 nan 8.290 nan 0.000 0.405 248 Q N 0.770 120.696 119.800 0.210 0.000 2.079 248 Q HA -0.157 4.189 4.340 0.011 0.000 0.200 248 Q C 1.887 177.966 176.000 0.130 0.000 0.974 248 Q CA 1.735 57.741 55.803 0.338 0.000 0.840 248 Q CB -0.140 28.790 28.738 0.320 0.000 0.898 248 Q HN 0.366 nan 8.270 nan 0.000 0.430 249 K N -0.146 120.290 120.400 0.060 0.000 2.057 249 K HA -0.147 4.179 4.320 0.011 0.000 0.207 249 K C 1.308 177.876 176.600 -0.054 0.000 1.049 249 K CA 1.486 57.782 56.287 0.015 0.000 0.931 249 K CB 0.055 32.565 32.500 0.016 0.000 0.714 249 K HN 0.067 nan 8.250 nan 0.000 0.440 250 K N 0.309 120.646 120.400 -0.105 0.000 2.374 250 K HA 0.057 4.384 4.320 0.011 0.000 0.196 250 K C -0.599 175.793 176.600 -0.347 0.000 1.023 250 K CA 0.117 56.310 56.287 -0.157 0.000 1.103 250 K CB 0.605 33.051 32.500 -0.091 0.000 0.848 250 K HN 0.171 nan 8.250 nan 0.000 0.528 251 E N 1.240 121.078 120.200 -0.603 0.000 2.252 251 E HA -0.206 4.150 4.350 0.011 0.000 0.218 251 E C -0.658 175.230 176.600 -1.187 0.000 1.253 251 E CA 0.576 56.033 56.400 -1.571 0.000 0.705 251 E CB -1.324 27.596 29.700 -1.301 0.000 1.172 251 E HN 0.145 nan 8.360 nan 0.000 0.369 252 T N 0.652 114.867 114.554 -0.565 0.000 2.921 252 T HA 0.401 4.758 4.350 0.011 0.000 0.297 252 T C -0.400 174.350 174.700 0.083 0.000 1.013 252 T CA -0.643 61.394 62.100 -0.106 0.000 0.990 252 T CB 0.809 69.624 68.868 -0.090 0.000 1.023 252 T HN 0.263 nan 8.240 nan 0.000 0.447 253 N N 4.615 123.443 118.700 0.212 0.000 2.433 253 N HA 0.193 4.939 4.740 0.011 0.000 0.270 253 N C -0.744 174.813 175.510 0.078 0.000 1.354 253 N CA -0.497 52.599 53.050 0.078 0.000 0.889 253 N CB 0.225 38.768 38.487 0.093 0.000 1.285 253 N HN 0.391 nan 8.380 nan 0.000 0.503 254 L N 0.697 121.959 121.223 0.064 0.000 2.296 254 L HA 0.508 4.854 4.340 0.011 0.000 0.286 254 L C -0.847 176.021 176.870 -0.004 0.000 1.023 254 L CA -0.881 53.986 54.840 0.044 0.000 0.812 254 L CB 1.290 43.382 42.059 0.054 0.000 1.223 254 L HN 0.278 nan 8.230 nan 0.000 0.421 255 C N 6.725 126.023 119.300 -0.004 0.000 2.264 255 C HA 0.550 5.016 4.460 0.011 0.000 0.324 255 C C -0.101 174.855 174.990 -0.057 0.000 1.267 255 C CA -1.024 57.986 59.018 -0.014 0.000 1.618 255 C CB -0.232 27.537 27.740 0.049 0.000 2.278 255 C HN 0.852 nan 8.230 nan 0.000 0.499 256 L N 6.099 127.257 121.223 -0.109 0.000 2.360 256 L HA 0.392 4.739 4.340 0.011 0.000 0.276 256 L C 0.448 177.245 176.870 -0.123 0.000 1.121 256 L CA 0.950 55.708 54.840 -0.137 0.000 0.845 256 L CB 1.225 43.174 42.059 -0.184 0.000 1.143 256 L HN 0.746 nan 8.230 nan 0.000 0.452 257 S N 4.527 120.160 115.700 -0.112 0.000 2.410 257 S HA 0.698 5.174 4.470 0.011 0.000 0.304 257 S C 0.048 174.595 174.600 -0.088 0.000 1.095 257 S CA -0.348 57.789 58.200 -0.105 0.000 1.089 257 S CB 0.301 63.456 63.200 -0.075 0.000 0.968 257 S HN 0.885 nan 8.310 nan 0.000 0.480 258 A N 4.777 127.543 122.820 -0.090 0.000 3.079 258 A HA 0.349 4.676 4.320 0.011 0.000 0.315 258 A C -0.303 177.264 177.584 -0.029 0.000 1.334 258 A CA -0.682 51.317 52.037 -0.065 0.000 1.048 258 A CB -0.043 18.911 19.000 -0.077 0.000 1.156 258 A HN 0.782 nan 8.150 nan 0.000 0.523 259 D N 2.406 122.805 120.400 -0.002 0.000 2.435 259 D HA 0.313 4.959 4.640 0.011 0.000 0.230 259 D C 0.169 176.471 176.300 0.005 0.000 1.215 259 D CA 0.481 54.500 54.000 0.031 0.000 0.947 259 D CB 1.002 41.832 40.800 0.050 0.000 1.048 259 D HN 0.390 nan 8.370 nan 0.000 0.512 260 V N -1.094 118.822 119.914 0.003 0.000 3.040 260 V HA 0.475 4.602 4.120 0.011 0.000 0.312 260 V C 0.757 176.855 176.094 0.007 0.000 1.115 260 V CA -0.808 61.492 62.300 -0.001 0.000 0.998 260 V CB 2.086 33.904 31.823 -0.008 0.000 1.042 260 V HN 0.138 nan 8.190 nan 0.000 0.433 261 S N 1.817 117.521 115.700 0.007 0.000 2.517 261 S HA 0.452 4.929 4.470 0.011 0.000 0.214 261 S C 0.252 174.865 174.600 0.021 0.000 0.991 261 S CA 0.125 58.334 58.200 0.015 0.000 0.906 261 S CB -0.363 62.843 63.200 0.010 0.000 0.789 261 S HN 0.574 nan 8.310 nan 0.000 0.513 262 L N 0.471 121.702 121.223 0.013 0.000 2.362 262 L HA 0.535 4.882 4.340 0.011 0.000 0.275 262 L C 1.111 177.983 176.870 0.003 0.000 0.998 262 L CA -0.713 54.133 54.840 0.010 0.000 0.820 262 L CB 1.493 43.554 42.059 0.004 0.000 1.270 262 L HN 0.050 nan 8.230 nan 0.000 0.415 263 A N 2.922 125.742 122.820 -0.000 0.000 1.948 263 A HA -0.187 4.139 4.320 0.011 0.000 0.220 263 A C 2.240 179.809 177.584 -0.024 0.000 1.177 263 A CA 1.660 53.685 52.037 -0.021 0.000 0.636 263 A CB -0.432 18.540 19.000 -0.047 0.000 0.815 263 A HN 0.885 nan 8.150 nan 0.000 0.449 264 R N -0.177 120.312 120.500 -0.018 0.000 2.092 264 R HA -0.144 4.202 4.340 0.011 0.000 0.231 264 R C 1.910 178.203 176.300 -0.012 0.000 1.119 264 R CA 1.726 57.817 56.100 -0.015 0.000 0.970 264 R CB -0.234 30.059 30.300 -0.012 0.000 0.864 264 R HN 0.730 nan 8.270 nan 0.000 0.440 265 E N 0.390 120.584 120.200 -0.011 0.000 2.107 265 E HA -0.192 4.164 4.350 0.011 0.000 0.191 265 E C 1.949 178.539 176.600 -0.017 0.000 0.982 265 E CA 0.895 57.287 56.400 -0.012 0.000 0.809 265 E CB -0.127 29.567 29.700 -0.011 0.000 0.756 265 E HN 0.153 nan 8.360 nan 0.000 0.459 266 L N 1.114 122.326 121.223 -0.017 0.000 2.012 266 L HA -0.181 4.165 4.340 0.011 0.000 0.210 266 L C 1.989 178.851 176.870 -0.013 0.000 1.073 266 L CA 1.665 56.492 54.840 -0.022 0.000 0.748 266 L CB -0.323 41.721 42.059 -0.024 0.000 0.891 266 L HN 0.109 nan 8.230 nan 0.000 0.431 267 L N -1.188 120.031 121.223 -0.007 0.000 2.093 267 L HA -0.187 4.159 4.340 0.011 0.000 0.208 267 L C 2.645 179.529 176.870 0.023 0.000 1.085 267 L CA 1.200 56.048 54.840 0.014 0.000 0.755 267 L CB -0.608 41.453 42.059 0.002 0.000 0.904 267 L HN 0.381 nan 8.230 nan 0.000 0.435 268 Q N 0.028 119.832 119.800 0.006 0.000 2.084 268 Q HA -0.199 4.148 4.340 0.011 0.000 0.202 268 Q C 2.365 178.360 176.000 -0.009 0.000 0.978 268 Q CA 1.404 57.209 55.803 0.003 0.000 0.844 268 Q CB -0.153 28.582 28.738 -0.004 0.000 0.898 268 Q HN 0.497 nan 8.270 nan 0.000 0.426 269 L N -0.112 121.096 121.223 -0.025 0.000 2.109 269 L HA -0.124 4.222 4.340 0.011 0.000 0.207 269 L C 2.470 179.292 176.870 -0.079 0.000 1.086 269 L CA 0.809 55.617 54.840 -0.053 0.000 0.760 269 L CB -0.488 41.533 42.059 -0.063 0.000 0.910 269 L HN 0.200 nan 8.230 nan 0.000 0.437 270 A N -0.243 122.546 122.820 -0.050 0.000 1.933 270 A HA -0.269 4.057 4.320 0.011 0.000 0.218 270 A C 1.976 179.578 177.584 0.030 0.000 1.175 270 A CA 2.095 54.105 52.037 -0.045 0.000 0.628 270 A CB -0.527 18.537 19.000 0.106 0.000 0.814 270 A HN 0.410 nan 8.150 nan 0.000 0.444 271 D N -0.341 120.101 120.400 0.070 0.000 2.103 271 D HA 0.032 4.678 4.640 0.011 0.000 0.199 271 D C 2.046 178.299 176.300 -0.079 0.000 0.978 271 D CA 1.548 55.620 54.000 0.121 0.000 0.829 271 D CB -0.211 40.681 40.800 0.152 0.000 0.981 271 D HN 0.300 nan 8.370 nan 0.000 0.464 272 A N -0.145 122.633 122.820 -0.069 0.000 1.929 272 A HA 0.032 4.358 4.320 0.011 0.000 0.216 272 A C 2.214 179.711 177.584 -0.145 0.000 1.176 272 A CA 0.818 52.804 52.037 -0.086 0.000 0.628 272 A CB -0.378 18.593 19.000 -0.049 0.000 0.816 272 A HN 0.360 nan 8.150 nan 0.000 0.444 273 L N -1.349 119.770 121.223 -0.174 0.000 2.616 273 L HA 0.144 4.491 4.340 0.011 0.000 0.229 273 L C 2.490 179.214 176.870 -0.243 0.000 1.110 273 L CA 0.482 55.215 54.840 -0.180 0.000 0.884 273 L CB -0.483 41.482 42.059 -0.157 0.000 1.115 273 L HN 0.444 nan 8.230 nan 0.000 0.481 274 G N 2.186 110.785 108.800 -0.335 0.000 2.505 274 G HA2 -0.223 3.743 3.960 0.011 0.000 0.220 274 G HA3 -0.223 3.743 3.960 0.011 0.000 0.220 274 G C -0.775 174.061 174.900 -0.106 0.000 1.145 274 G CA 0.821 45.774 45.100 -0.244 0.000 0.761 274 G HN 0.306 nan 8.290 nan 0.000 0.571 275 P HA 0.051 nan 4.420 nan 0.000 0.225 275 P C 1.706 178.984 177.300 -0.038 0.000 1.148 275 P CA 1.129 64.204 63.100 -0.042 0.000 0.779 275 P CB 0.210 31.884 31.700 -0.044 0.000 0.780 276 S N -0.884 114.773 115.700 -0.071 0.000 2.535 276 S HA 0.173 4.650 4.470 0.011 0.000 0.214 276 S C 0.981 175.548 174.600 -0.056 0.000 0.980 276 S CA -0.229 57.934 58.200 -0.061 0.000 0.907 276 S CB -0.406 62.761 63.200 -0.055 0.000 0.790 276 S HN 0.179 nan 8.310 nan 0.000 0.510 277 I N -1.542 118.989 120.570 -0.066 0.000 2.740 277 I HA 0.478 4.655 4.170 0.011 0.000 0.303 277 I C 0.961 177.079 176.117 0.002 0.000 1.044 277 I CA -1.213 60.044 61.300 -0.071 0.000 1.064 277 I CB 1.683 39.569 38.000 -0.189 0.000 1.249 277 I HN 0.108 nan 8.210 nan 0.000 0.433 278 C N 2.959 122.262 119.300 0.005 0.000 2.780 278 C HA 0.543 5.009 4.460 0.011 0.000 0.267 278 C C 0.436 175.493 174.990 0.112 0.000 1.266 278 C CA -0.280 58.765 59.018 0.045 0.000 1.709 278 C CB -0.582 27.142 27.740 -0.028 0.000 1.975 278 C HN 0.876 nan 8.230 nan 0.000 0.582 279 M N 0.449 120.087 119.600 0.062 0.000 2.523 279 M HA 0.530 5.016 4.480 0.011 0.000 0.287 279 M C -2.552 173.715 176.300 -0.056 0.000 1.160 279 M CA -0.534 54.826 55.300 0.101 0.000 0.902 279 M CB 1.830 34.488 32.600 0.097 0.000 1.752 279 M HN 0.145 nan 8.290 nan 0.000 0.504 280 L N 3.997 125.213 121.223 -0.012 0.000 2.325 280 L HA 0.601 4.948 4.340 0.011 0.000 0.281 280 L C -1.225 175.653 176.870 0.014 0.000 1.004 280 L CA -0.045 54.725 54.840 -0.117 0.000 0.823 280 L CB 1.534 43.446 42.059 -0.245 0.000 1.236 280 L HN 0.709 nan 8.230 nan 0.000 0.415 281 K N 3.337 123.692 120.400 -0.075 0.000 2.240 281 K HA 0.566 4.892 4.320 0.011 0.000 0.271 281 K C -0.662 175.782 176.600 -0.260 0.000 1.018 281 K CA -0.348 55.800 56.287 -0.232 0.000 0.874 281 K CB 0.841 33.144 32.500 -0.327 0.000 1.098 281 K HN 0.796 nan 8.250 nan 0.000 0.458 282 T N 0.780 115.167 114.554 -0.277 0.000 2.925 282 T HA 0.329 4.686 4.350 0.011 0.000 0.285 282 T C -0.421 174.071 174.700 -0.346 0.000 1.021 282 T CA -0.723 61.262 62.100 -0.192 0.000 1.042 282 T CB 1.099 69.954 68.868 -0.022 0.000 1.037 282 T HN 0.675 nan 8.240 nan 0.000 0.481 283 H N 1.191 120.173 119.070 -0.147 0.000 2.541 283 H HA 0.367 4.929 4.556 0.010 0.000 0.246 283 H C 1.367 176.583 175.328 -0.187 0.000 1.341 283 H CA -0.826 55.116 56.048 -0.177 0.000 1.469 283 H CB 0.829 30.502 29.762 -0.147 0.000 1.472 283 H HN 0.587 nan 8.280 nan 0.000 0.503 284 V N -0.568 119.244 119.914 -0.170 0.000 2.594 284 V HA -0.226 3.901 4.120 0.011 0.000 0.253 284 V C 1.949 177.844 176.094 -0.331 0.000 1.069 284 V CA 1.890 64.018 62.300 -0.285 0.000 1.082 284 V CB -0.069 31.449 31.823 -0.508 0.000 0.680 284 V HN 0.715 nan 8.190 nan 0.000 0.469 285 D N 0.771 120.953 120.400 -0.364 0.000 2.312 285 D HA -0.138 4.508 4.640 0.011 0.000 0.211 285 D C 1.852 178.165 176.300 0.023 0.000 0.964 285 D CA 1.217 55.182 54.000 -0.058 0.000 0.877 285 D CB -0.307 40.507 40.800 0.024 0.000 0.924 285 D HN 0.560 nan 8.370 nan 0.000 0.515 286 I N 0.218 120.780 120.570 -0.013 0.000 3.059 286 I HA -0.004 4.172 4.170 0.011 0.000 0.270 286 I C 0.851 176.989 176.117 0.036 0.000 1.238 286 I CA -0.040 61.259 61.300 -0.003 0.000 1.478 286 I CB 0.044 38.022 38.000 -0.037 0.000 1.097 286 I HN -0.146 nan 8.210 nan 0.000 0.455 287 L N 2.256 123.520 121.223 0.068 0.000 2.418 287 L HA 0.053 4.400 4.340 0.011 0.000 0.274 287 L C 1.160 178.107 176.870 0.127 0.000 1.135 287 L CA -0.153 54.748 54.840 0.103 0.000 0.870 287 L CB 0.107 42.263 42.059 0.162 0.000 1.154 287 L HN 0.177 nan 8.230 nan 0.000 0.462 288 N N 2.148 120.900 118.700 0.086 0.000 2.381 288 N HA -0.118 4.628 4.740 0.011 0.000 0.182 288 N C 0.455 176.024 175.510 0.099 0.000 1.025 288 N CA 0.907 54.005 53.050 0.080 0.000 0.888 288 N CB -0.022 38.494 38.487 0.048 0.000 0.965 288 N HN 0.684 nan 8.380 nan 0.000 0.438 289 D N -1.350 119.114 120.400 0.107 0.000 2.819 289 D HA 0.001 4.647 4.640 0.011 0.000 0.326 289 D C -0.287 176.066 176.300 0.089 0.000 1.408 289 D CA -0.753 53.297 54.000 0.083 0.000 0.811 289 D CB -1.266 39.553 40.800 0.031 0.000 1.148 289 D HN -0.020 nan 8.370 nan 0.000 0.457 290 F N 2.875 122.859 119.950 0.058 0.000 2.608 290 F HA 0.314 4.847 4.527 0.011 0.000 0.380 290 F C 0.394 176.234 175.800 0.067 0.000 1.083 290 F CA 0.593 58.638 58.000 0.075 0.000 1.266 290 F CB 0.652 39.773 39.000 0.202 0.000 1.076 290 F HN 0.114 nan 8.300 nan 0.000 0.574 291 T N 3.596 117.572 114.554 -0.962 0.000 2.841 291 T HA 0.373 4.730 4.350 0.011 0.000 0.296 291 T C 0.642 174.662 174.700 -1.132 0.000 1.166 291 T CA -0.967 60.637 62.100 -0.826 0.000 1.007 291 T CB 1.143 69.818 68.868 -0.321 0.000 1.253 291 T HN 0.628 nan 8.240 nan 0.000 0.511 292 L N 0.196 121.119 121.223 -0.500 0.000 2.275 292 L HA 0.021 4.367 4.340 0.011 0.000 0.215 292 L C 1.914 178.637 176.870 -0.245 0.000 1.119 292 L CA 1.251 55.944 54.840 -0.245 0.000 0.790 292 L CB -0.503 41.569 42.059 0.023 0.000 0.919 292 L HN 0.730 nan 8.230 nan 0.000 0.443 293 D N -0.721 119.536 120.400 -0.239 0.000 2.224 293 D HA -0.120 4.527 4.640 0.011 0.000 0.205 293 D C 2.235 178.413 176.300 -0.204 0.000 0.965 293 D CA 0.615 54.513 54.000 -0.170 0.000 0.852 293 D CB 0.188 40.914 40.800 -0.123 0.000 0.947 293 D HN -0.006 nan 8.370 nan 0.000 0.494 294 V N 0.658 120.389 119.914 -0.306 0.000 2.343 294 V HA -0.249 3.877 4.120 0.011 0.000 0.247 294 V C 2.159 178.086 176.094 -0.279 0.000 1.051 294 V CA 1.168 63.299 62.300 -0.281 0.000 1.036 294 V CB -0.322 31.296 31.823 -0.342 0.000 0.654 294 V HN 0.288 nan 8.190 nan 0.000 0.451 295 M N -0.252 119.116 119.600 -0.387 0.000 2.254 295 M HA -0.081 4.405 4.480 0.011 0.000 0.265 295 M C 2.085 178.264 176.300 -0.201 0.000 1.066 295 M CA 1.384 56.425 55.300 -0.432 0.000 1.123 295 M CB -1.310 30.787 32.600 -0.838 0.000 1.388 295 M HN 0.338 nan 8.290 nan 0.000 0.425 296 K N 0.726 121.041 120.400 -0.142 0.000 2.044 296 K HA -0.192 4.134 4.320 0.011 0.000 0.210 296 K C 1.799 178.364 176.600 -0.058 0.000 1.049 296 K CA 1.449 57.697 56.287 -0.064 0.000 0.927 296 K CB 0.129 32.595 32.500 -0.057 0.000 0.713 296 K HN 0.219 nan 8.250 nan 0.000 0.443 297 E N 0.710 120.863 120.200 -0.078 0.000 2.106 297 E HA -0.176 4.180 4.350 0.011 0.000 0.192 297 E C 2.038 178.619 176.600 -0.032 0.000 0.984 297 E CA 0.659 57.027 56.400 -0.053 0.000 0.806 297 E CB -0.230 29.436 29.700 -0.056 0.000 0.750 297 E HN 0.251 nan 8.360 nan 0.000 0.458 298 L N 1.116 122.311 121.223 -0.047 0.000 2.056 298 L HA -0.093 4.253 4.340 0.011 0.000 0.207 298 L C 2.199 179.078 176.870 0.015 0.000 1.078 298 L CA 1.206 56.051 54.840 0.009 0.000 0.749 298 L CB -0.435 41.609 42.059 -0.025 0.000 0.901 298 L HN 0.023 nan 8.230 nan 0.000 0.433 299 I N -1.049 119.518 120.570 -0.006 0.000 2.208 299 I HA -0.352 3.824 4.170 0.011 0.000 0.245 299 I C 2.205 178.286 176.117 -0.060 0.000 1.097 299 I CA 1.816 63.113 61.300 -0.005 0.000 1.363 299 I CB -0.676 37.343 38.000 0.031 0.000 1.051 299 I HN 0.271 nan 8.210 nan 0.000 0.413 300 T N 1.191 115.715 114.554 -0.050 0.000 2.720 300 T HA -0.147 4.209 4.350 0.011 0.000 0.268 300 T C 1.924 176.562 174.700 -0.103 0.000 1.037 300 T CA 1.306 63.365 62.100 -0.068 0.000 1.144 300 T CB -0.319 68.520 68.868 -0.049 0.000 0.864 300 T HN 0.250 nan 8.240 nan 0.000 0.444 301 L N 0.621 121.808 121.223 -0.060 0.000 2.093 301 L HA -0.052 4.295 4.340 0.011 0.000 0.208 301 L C 3.040 179.771 176.870 -0.232 0.000 1.085 301 L CA 1.129 55.961 54.840 -0.013 0.000 0.755 301 L CB -0.652 41.533 42.059 0.211 0.000 0.904 301 L HN 0.245 nan 8.230 nan 0.000 0.435 302 A N 0.062 122.603 122.820 -0.467 0.000 1.930 302 A HA -0.194 4.132 4.320 0.011 0.000 0.217 302 A C 2.328 179.535 177.584 -0.628 0.000 1.175 302 A CA 1.510 52.863 52.037 -1.141 0.000 0.627 302 A CB -0.264 18.317 19.000 -0.698 0.000 0.815 302 A HN 0.311 nan 8.150 nan 0.000 0.443 303 K N -0.985 119.219 120.400 -0.327 0.000 2.062 303 K HA -0.113 4.214 4.320 0.011 0.000 0.205 303 K C 2.199 178.682 176.600 -0.195 0.000 1.051 303 K CA 1.188 57.352 56.287 -0.205 0.000 0.941 303 K CB -0.515 31.907 32.500 -0.130 0.000 0.719 303 K HN 0.597 nan 8.250 nan 0.000 0.440 304 C N 1.075 120.235 119.300 -0.233 0.000 2.436 304 C HA -0.111 4.355 4.460 0.011 0.000 0.277 304 C C 2.478 177.312 174.990 -0.261 0.000 1.241 304 C CA 0.860 59.713 59.018 -0.275 0.000 1.721 304 C CB -0.857 26.639 27.740 -0.406 0.000 2.043 304 C HN 0.442 nan 8.230 nan 0.000 0.472 305 H N 0.156 119.180 119.070 -0.078 0.000 2.551 305 H HA 0.180 4.742 4.556 0.010 0.000 0.266 305 H C 0.370 175.711 175.328 0.021 0.000 0.964 305 H CA 1.002 57.066 56.048 0.026 0.000 1.180 305 H CB -0.334 29.556 29.762 0.213 0.000 1.408 305 H HN 0.660 nan 8.280 nan 0.000 0.563 306 E N 0.056 120.243 120.200 -0.021 0.000 2.807 306 E HA -0.183 4.174 4.350 0.011 0.000 0.169 306 E C -1.148 175.500 176.600 0.080 0.000 1.548 306 E CA 0.329 56.710 56.400 -0.031 0.000 0.697 306 E CB -1.772 27.939 29.700 0.019 0.000 1.106 306 E HN 0.341 nan 8.360 nan 0.000 0.382 307 F N -1.524 118.458 119.950 0.052 0.000 2.626 307 F HA 0.709 5.242 4.527 0.010 0.000 0.311 307 F C -0.954 174.876 175.800 0.049 0.000 1.088 307 F CA -1.632 56.391 58.000 0.039 0.000 0.949 307 F CB 0.691 39.714 39.000 0.038 0.000 1.322 307 F HN -0.111 nan 8.300 nan 0.000 0.461 308 L N 2.612 124.014 121.223 0.299 0.000 2.399 308 L HA 0.492 4.839 4.340 0.011 0.000 0.266 308 L C -0.146 176.945 176.870 0.370 0.000 1.114 308 L CA -0.359 54.617 54.840 0.228 0.000 0.804 308 L CB 1.085 43.224 42.059 0.134 0.000 1.146 308 L HN 0.581 nan 8.230 nan 0.000 0.451 309 I N 2.676 123.433 120.570 0.312 0.000 2.321 309 I HA 0.228 4.405 4.170 0.011 0.000 0.291 309 I C -0.982 175.349 176.117 0.357 0.000 0.998 309 I CA -0.346 61.172 61.300 0.364 0.000 1.227 309 I CB 1.029 39.275 38.000 0.409 0.000 1.368 309 I HN 0.320 nan 8.210 nan 0.000 0.466 310 F N 7.118 127.148 119.950 0.133 0.000 2.445 310 F HA 0.459 4.992 4.527 0.010 0.000 0.348 310 F C -0.187 175.635 175.800 0.037 0.000 1.125 310 F CA -1.455 56.574 58.000 0.048 0.000 0.983 310 F CB 1.094 40.088 39.000 -0.010 0.000 1.198 310 F HN 0.400 nan 8.300 nan 0.000 0.436 311 E N 3.921 124.195 120.200 0.123 0.000 2.167 311 E HA 0.147 4.503 4.350 0.011 0.000 0.284 311 E C -0.805 175.570 176.600 -0.375 0.000 1.016 311 E CA -0.082 56.239 56.400 -0.132 0.000 0.817 311 E CB 0.672 30.381 29.700 0.015 0.000 1.080 311 E HN 0.493 nan 8.360 nan 0.000 0.397 312 D N 3.961 123.927 120.400 -0.723 0.000 2.845 312 D HA 0.050 4.696 4.640 0.011 0.000 0.235 312 D C 0.721 176.817 176.300 -0.340 0.000 1.158 312 D CA -0.065 53.511 54.000 -0.707 0.000 0.990 312 D CB -0.023 40.152 40.800 -1.042 0.000 1.094 312 D HN 0.370 nan 8.370 nan 0.000 0.486 313 R N 1.633 121.945 120.500 -0.313 0.000 2.153 313 R HA 0.058 4.405 4.340 0.011 0.000 0.218 313 R C 0.407 176.453 176.300 -0.424 0.000 1.072 313 R CA 0.538 56.367 56.100 -0.451 0.000 0.990 313 R CB -0.192 29.584 30.300 -0.873 0.000 0.889 313 R HN 0.094 nan 8.270 nan 0.000 0.452 314 K N 0.353 120.581 120.400 -0.287 0.000 3.257 314 K HA -0.188 4.139 4.320 0.011 0.000 0.270 314 K C -1.023 175.532 176.600 -0.075 0.000 0.984 314 K CA 0.405 56.596 56.287 -0.160 0.000 0.739 314 K CB -1.859 30.608 32.500 -0.054 0.000 1.351 314 K HN 0.094 nan 8.250 nan 0.000 0.463 315 F N 0.698 120.652 119.950 0.006 0.000 2.629 315 F HA 0.023 4.555 4.527 0.009 0.000 0.377 315 F C 1.310 177.154 175.800 0.074 0.000 1.101 315 F CA 0.955 58.969 58.000 0.024 0.000 1.301 315 F CB 0.707 39.685 39.000 -0.036 0.000 1.062 315 F HN 0.325 nan 8.300 nan 0.000 0.583 316 A N 2.159 125.140 122.820 0.268 0.000 3.019 316 A HA 0.358 4.684 4.320 0.011 0.000 0.202 316 A C -0.743 176.929 177.584 0.146 0.000 0.924 316 A CA -0.359 51.808 52.037 0.217 0.000 1.156 316 A CB -0.258 18.887 19.000 0.243 0.000 1.265 316 A HN 0.612 nan 8.150 nan 0.000 0.526 317 D N -0.429 120.051 120.400 0.134 0.000 2.812 317 D HA 0.427 5.073 4.640 0.011 0.000 0.318 317 D C 0.126 176.464 176.300 0.064 0.000 1.234 317 D CA -0.343 53.712 54.000 0.091 0.000 0.989 317 D CB 1.279 42.135 40.800 0.093 0.000 1.442 317 D HN 0.517 nan 8.370 nan 0.000 0.537 318 I N -0.852 119.746 120.570 0.046 0.000 2.948 318 I HA 0.306 4.482 4.170 0.011 0.000 0.290 318 I C 1.450 177.577 176.117 0.016 0.000 1.226 318 I CA 0.033 61.348 61.300 0.027 0.000 1.413 318 I CB 0.473 38.487 38.000 0.022 0.000 1.352 318 I HN 0.388 nan 8.210 nan 0.000 0.597 319 G N 3.799 112.597 108.800 -0.002 0.000 2.469 319 G HA2 -0.328 3.638 3.960 0.011 0.000 0.219 319 G HA3 -0.328 3.638 3.960 0.011 0.000 0.219 319 G C 1.341 176.229 174.900 -0.021 0.000 1.150 319 G CA 1.058 46.144 45.100 -0.024 0.000 0.763 319 G HN 0.939 nan 8.290 nan 0.000 0.561 320 N N -0.030 118.666 118.700 -0.006 0.000 2.166 320 N HA -0.115 4.631 4.740 0.011 0.000 0.186 320 N C 2.072 177.587 175.510 0.009 0.000 1.019 320 N CA 1.741 54.789 53.050 -0.002 0.000 0.856 320 N CB -0.060 38.429 38.487 0.003 0.000 0.993 320 N HN 0.260 nan 8.380 nan 0.000 0.426 321 T N 0.725 115.292 114.554 0.023 0.000 2.809 321 T HA -0.061 4.295 4.350 0.011 0.000 0.260 321 T C 2.052 176.789 174.700 0.063 0.000 1.039 321 T CA 1.348 63.476 62.100 0.047 0.000 1.141 321 T CB -0.250 68.654 68.868 0.060 0.000 0.869 321 T HN 0.305 nan 8.240 nan 0.000 0.437 322 V N 0.895 120.835 119.914 0.043 0.000 2.515 322 V HA -0.059 4.068 4.120 0.011 0.000 0.250 322 V C 2.286 178.321 176.094 -0.098 0.000 1.058 322 V CA 1.772 64.078 62.300 0.010 0.000 1.064 322 V CB -0.818 30.967 31.823 -0.062 0.000 0.675 322 V HN 0.346 nan 8.190 nan 0.000 0.461 323 K N 0.854 121.218 120.400 -0.061 0.000 2.032 323 K HA -0.235 4.091 4.320 0.011 0.000 0.209 323 K C 2.290 178.901 176.600 0.019 0.000 1.048 323 K CA 2.168 58.435 56.287 -0.034 0.000 0.927 323 K CB -0.209 32.271 32.500 -0.034 0.000 0.712 323 K HN 0.564 nan 8.250 nan 0.000 0.441 324 K N 0.242 120.663 120.400 0.035 0.000 2.057 324 K HA -0.145 4.181 4.320 0.011 0.000 0.206 324 K C 2.264 178.933 176.600 0.115 0.000 1.050 324 K CA 1.603 57.924 56.287 0.057 0.000 0.935 324 K CB -0.029 32.501 32.500 0.050 0.000 0.715 324 K HN 0.287 nan 8.250 nan 0.000 0.439 325 Q N -0.697 119.211 119.800 0.180 0.000 2.291 325 Q HA -0.160 4.186 4.340 0.011 0.000 0.205 325 Q C 1.559 177.847 176.000 0.480 0.000 0.970 325 Q CA 1.052 57.054 55.803 0.331 0.000 0.876 325 Q CB 0.012 29.024 28.738 0.456 0.000 0.935 325 Q HN 0.339 nan 8.270 nan 0.000 0.455 326 Y N 0.768 121.140 120.300 0.120 0.000 2.343 326 Y HA 0.021 4.579 4.550 0.012 0.000 0.294 326 Y C 1.939 177.856 175.900 0.028 0.000 1.122 326 Y CA 0.993 59.121 58.100 0.047 0.000 1.173 326 Y CB 0.211 38.457 38.460 -0.357 0.000 1.077 326 Y HN -0.003 nan 8.280 nan 0.000 0.542 327 E N -0.407 119.788 120.200 -0.008 0.000 2.086 327 E HA 0.130 4.486 4.350 0.011 0.000 0.190 327 E C 1.233 177.820 176.600 -0.022 0.000 0.975 327 E CA 0.695 57.021 56.400 -0.123 0.000 0.813 327 E CB -0.145 29.493 29.700 -0.103 0.000 0.768 327 E HN 0.458 nan 8.360 nan 0.000 0.457 328 G N -0.859 107.967 108.800 0.044 0.000 3.135 328 G HA2 0.500 4.466 3.960 0.011 0.000 0.159 328 G HA3 0.500 4.466 3.960 0.011 0.000 0.159 328 G C 0.267 175.214 174.900 0.079 0.000 1.244 328 G CA -0.169 44.962 45.100 0.053 0.000 0.965 328 G HN 0.491 nan 8.290 nan 0.000 0.599 329 G N -0.890 107.937 108.800 0.045 0.000 2.641 329 G HA2 -0.240 3.727 3.960 0.011 0.000 0.254 329 G HA3 -0.240 3.727 3.960 0.011 0.000 0.254 329 G C 1.151 176.049 174.900 -0.003 0.000 1.315 329 G CA 0.371 45.474 45.100 0.006 0.000 0.907 329 G HN 1.338 nan 8.290 nan 0.000 0.572 330 I N -1.018 119.470 120.570 -0.137 0.000 2.286 330 I HA -0.020 4.156 4.170 0.011 0.000 0.248 330 I C 2.308 178.428 176.117 0.005 0.000 1.115 330 I CA 2.114 63.315 61.300 -0.166 0.000 1.392 330 I CB -0.173 37.567 38.000 -0.434 0.000 1.065 330 I HN 0.407 nan 8.210 nan 0.000 0.418 331 F N 1.216 121.224 119.950 0.097 0.000 2.619 331 F HA 0.173 4.706 4.527 0.010 0.000 0.293 331 F C 1.071 177.138 175.800 0.445 0.000 1.119 331 F CA -0.137 57.940 58.000 0.129 0.000 1.445 331 F CB -0.516 38.469 39.000 -0.025 0.000 1.119 331 F HN -0.118 nan 8.300 nan 0.000 0.573 332 K N 0.852 121.503 120.400 0.419 0.000 3.540 332 K HA -0.248 4.079 4.320 0.011 0.000 0.274 332 K C 0.997 177.664 176.600 0.111 0.000 0.890 332 K CA 0.163 56.609 56.287 0.264 0.000 0.701 332 K CB -1.849 30.816 32.500 0.275 0.000 1.523 332 K HN 0.375 nan 8.250 nan 0.000 0.450 333 I N 0.234 120.808 120.570 0.006 0.000 2.194 333 I HA -0.342 3.835 4.170 0.011 0.000 0.246 333 I C 2.508 178.193 176.117 -0.720 0.000 1.093 333 I CA 1.845 62.833 61.300 -0.520 0.000 1.355 333 I CB -0.289 37.676 38.000 -0.060 0.000 1.046 333 I HN 0.583 nan 8.210 nan 0.000 0.413 334 A N -0.369 122.160 122.820 -0.486 0.000 2.070 334 A HA -0.159 4.167 4.320 0.011 0.000 0.220 334 A C 2.396 179.779 177.584 -0.336 0.000 1.159 334 A CA 1.841 53.510 52.037 -0.613 0.000 0.656 334 A CB -0.523 17.850 19.000 -1.045 0.000 0.800 334 A HN 0.394 nan 8.150 nan 0.000 0.453 335 S N -1.373 114.175 115.700 -0.254 0.000 2.489 335 S HA -0.046 4.430 4.470 0.011 0.000 0.228 335 S C 1.312 175.976 174.600 0.107 0.000 0.995 335 S CA 0.972 59.156 58.200 -0.027 0.000 0.934 335 S CB -0.298 62.968 63.200 0.109 0.000 0.771 335 S HN 1.016 nan 8.310 nan 0.000 0.522 336 W N -0.499 120.857 121.300 0.093 0.000 2.520 336 W HA 0.574 5.241 4.660 0.011 0.000 0.272 336 W C -0.041 176.553 176.519 0.123 0.000 0.984 336 W CA -0.237 57.170 57.345 0.104 0.000 1.314 336 W CB -0.109 29.421 29.460 0.116 0.000 0.945 336 W HN 0.075 nan 8.180 nan 0.000 0.596 337 A N 2.920 125.625 122.820 -0.193 0.000 2.302 337 A HA 0.233 4.559 4.320 0.011 0.000 0.295 337 A C 1.014 178.652 177.584 0.090 0.000 1.235 337 A CA -0.016 52.010 52.037 -0.019 0.000 0.876 337 A CB 0.384 19.207 19.000 -0.295 0.000 1.133 337 A HN 0.141 nan 8.150 nan 0.000 0.533 338 D N 1.652 122.145 120.400 0.155 0.000 2.117 338 D HA -0.057 4.590 4.640 0.011 0.000 0.197 338 D C 0.283 176.624 176.300 0.070 0.000 0.987 338 D CA 1.531 55.599 54.000 0.114 0.000 0.829 338 D CB 0.118 40.982 40.800 0.106 0.000 0.961 338 D HN 0.511 nan 8.370 nan 0.000 0.460 339 L N 0.285 121.561 121.223 0.089 0.000 2.401 339 L HA 0.410 4.757 4.340 0.011 0.000 0.266 339 L C -0.344 176.628 176.870 0.170 0.000 0.991 339 L CA -0.920 53.917 54.840 -0.005 0.000 0.818 339 L CB 2.767 44.709 42.059 -0.194 0.000 1.321 339 L HN -0.223 nan 8.230 nan 0.000 0.413 340 V N -1.058 118.891 119.914 0.058 0.000 3.141 340 V HA 0.745 4.871 4.120 0.011 0.000 0.312 340 V C -1.258 174.881 176.094 0.074 0.000 1.157 340 V CA -0.710 61.705 62.300 0.192 0.000 1.041 340 V CB 2.116 34.054 31.823 0.192 0.000 1.071 340 V HN 0.884 nan 8.190 nan 0.000 0.441 341 N N 0.749 119.567 118.700 0.196 0.000 2.381 341 N HA 0.888 5.634 4.740 0.011 0.000 0.294 341 N C -0.772 174.784 175.510 0.077 0.000 1.216 341 N CA -0.265 52.826 53.050 0.069 0.000 0.803 341 N CB 2.187 40.750 38.487 0.127 0.000 1.372 341 N HN 1.501 nan 8.380 nan 0.000 0.500 342 A N 0.079 122.902 122.820 0.006 0.000 2.486 342 A HA 0.468 4.795 4.320 0.011 0.000 0.300 342 A C -1.188 176.392 177.584 -0.007 0.000 1.048 342 A CA -0.719 51.349 52.037 0.051 0.000 0.696 342 A CB 0.890 19.937 19.000 0.078 0.000 1.278 342 A HN 0.738 nan 8.150 nan 0.000 0.405 343 H N 1.325 120.464 119.070 0.115 0.000 2.629 343 H HA 0.248 4.810 4.556 0.011 0.000 0.357 343 H C 1.427 176.810 175.328 0.091 0.000 1.121 343 H CA 0.950 57.076 56.048 0.130 0.000 1.406 343 H CB 1.790 31.636 29.762 0.140 0.000 1.456 343 H HN 0.638 nan 8.280 nan 0.000 0.579 344 V N 1.032 121.080 119.914 0.224 0.000 3.608 344 V HA -0.020 4.106 4.120 0.011 0.000 0.269 344 V C 2.051 178.125 176.094 -0.032 0.000 1.245 344 V CA 0.451 62.760 62.300 0.016 0.000 1.138 344 V CB -0.421 31.331 31.823 -0.118 0.000 0.841 344 V HN 0.461 nan 8.190 nan 0.000 0.451 345 V N 2.315 122.289 119.914 0.100 0.000 2.453 345 V HA -0.105 4.022 4.120 0.011 0.000 0.252 345 V C 0.393 176.518 176.094 0.052 0.000 1.068 345 V CA 2.909 65.273 62.300 0.106 0.000 1.070 345 V CB -1.015 30.928 31.823 0.199 0.000 0.664 345 V HN 0.641 nan 8.190 nan 0.000 0.461 346 P HA 0.281 nan 4.420 nan 0.000 0.245 346 P C 0.607 177.915 177.300 0.013 0.000 1.212 346 P CA 1.149 64.271 63.100 0.036 0.000 0.774 346 P CB -0.389 31.340 31.700 0.048 0.000 0.999 347 G N 0.224 109.020 108.800 -0.007 0.000 2.796 347 G HA2 -0.190 3.776 3.960 0.011 0.000 0.571 347 G HA3 -0.190 3.776 3.960 0.011 0.000 0.571 347 G C 0.895 175.781 174.900 -0.024 0.000 1.370 347 G CA -0.076 45.014 45.100 -0.017 0.000 0.856 347 G HN 0.197 nan 8.290 nan 0.000 0.538 348 S N -0.670 115.018 115.700 -0.020 0.000 2.507 348 S HA 0.134 4.610 4.470 0.011 0.000 0.235 348 S C 2.500 177.054 174.600 -0.077 0.000 0.988 348 S CA 1.548 59.712 58.200 -0.059 0.000 0.944 348 S CB -0.211 63.014 63.200 0.043 0.000 0.762 348 S HN 2.185 nan 8.310 nan 0.000 0.526 349 G N 1.356 110.139 108.800 -0.029 0.000 2.462 349 G HA2 -0.166 3.801 3.960 0.011 0.000 0.220 349 G HA3 -0.166 3.801 3.960 0.011 0.000 0.220 349 G C 1.371 176.242 174.900 -0.048 0.000 1.121 349 G CA 0.777 45.861 45.100 -0.026 0.000 0.758 349 G HN 0.488 nan 8.290 nan 0.000 0.559 350 V N 0.340 120.226 119.914 -0.046 0.000 2.407 350 V HA -0.147 3.979 4.120 0.011 0.000 0.248 350 V C 2.921 178.960 176.094 -0.092 0.000 1.055 350 V CA 1.969 64.243 62.300 -0.043 0.000 1.049 350 V CB -0.126 31.701 31.823 0.006 0.000 0.662 350 V HN 0.219 nan 8.190 nan 0.000 0.455 351 V N -0.078 119.755 119.914 -0.135 0.000 2.379 351 V HA -0.198 3.928 4.120 0.011 0.000 0.245 351 V C 2.476 178.485 176.094 -0.141 0.000 1.044 351 V CA 2.204 64.406 62.300 -0.162 0.000 1.036 351 V CB -0.748 30.841 31.823 -0.389 0.000 0.664 351 V HN 0.526 nan 8.190 nan 0.000 0.453 352 K N 0.514 120.831 120.400 -0.138 0.000 2.057 352 K HA -0.112 4.214 4.320 0.011 0.000 0.207 352 K C 2.273 178.811 176.600 -0.102 0.000 1.049 352 K CA 1.527 57.774 56.287 -0.067 0.000 0.931 352 K CB -0.643 31.852 32.500 -0.008 0.000 0.714 352 K HN 0.547 nan 8.250 nan 0.000 0.440 353 G N 1.539 110.278 108.800 -0.102 0.000 2.421 353 G HA2 -0.215 3.751 3.960 0.011 0.000 0.216 353 G HA3 -0.215 3.751 3.960 0.011 0.000 0.216 353 G C 1.511 176.321 174.900 -0.149 0.000 1.171 353 G CA 0.528 45.564 45.100 -0.107 0.000 0.775 353 G HN 0.082 nan 8.290 nan 0.000 0.543 354 L N -0.093 121.008 121.223 -0.203 0.000 2.093 354 L HA -0.087 4.259 4.340 0.011 0.000 0.208 354 L C 2.951 179.581 176.870 -0.400 0.000 1.085 354 L CA 1.385 56.078 54.840 -0.245 0.000 0.755 354 L CB -0.428 41.452 42.059 -0.298 0.000 0.904 354 L HN 0.312 nan 8.230 nan 0.000 0.435 355 Q N 0.376 119.808 119.800 -0.614 0.000 2.170 355 Q HA -0.226 4.121 4.340 0.011 0.000 0.203 355 Q C 1.934 177.600 176.000 -0.556 0.000 0.976 355 Q CA 1.370 56.538 55.803 -1.059 0.000 0.858 355 Q CB 0.106 28.526 28.738 -0.530 0.000 0.907 355 Q HN 0.519 nan 8.270 nan 0.000 0.433 356 E N -0.734 119.282 120.200 -0.306 0.000 2.153 356 E HA -0.150 4.206 4.350 0.011 0.000 0.194 356 E C 1.870 178.363 176.600 -0.179 0.000 0.988 356 E CA 1.270 57.557 56.400 -0.189 0.000 0.811 356 E CB 0.282 29.909 29.700 -0.122 0.000 0.746 356 E HN 0.236 nan 8.360 nan 0.000 0.466 357 V N -0.225 119.580 119.914 -0.181 0.000 2.426 357 V HA -0.017 4.109 4.120 0.011 0.000 0.242 357 V C 2.178 178.162 176.094 -0.183 0.000 1.036 357 V CA 1.712 63.911 62.300 -0.170 0.000 1.044 357 V CB -0.151 31.567 31.823 -0.176 0.000 0.688 357 V HN 0.332 nan 8.190 nan 0.000 0.462 358 G N -0.463 108.245 108.800 -0.153 0.000 2.492 358 G HA2 -0.096 3.870 3.960 0.011 0.000 0.214 358 G HA3 -0.096 3.870 3.960 0.011 0.000 0.214 358 G C 1.487 176.390 174.900 0.004 0.000 1.147 358 G CA 0.449 45.572 45.100 0.038 0.000 0.809 358 G HN 0.313 nan 8.290 nan 0.000 0.533 359 L N 2.124 123.204 121.223 -0.239 0.000 1.989 359 L HA 0.032 4.378 4.340 0.011 0.000 0.211 359 L C -0.226 176.577 176.870 -0.111 0.000 1.071 359 L CA 1.813 56.603 54.840 -0.084 0.000 0.749 359 L CB -1.140 40.823 42.059 -0.160 0.000 0.890 359 L HN 0.133 nan 8.230 nan 0.000 0.431 360 P HA -0.028 nan 4.420 nan 0.000 0.245 360 P C 1.336 178.507 177.300 -0.215 0.000 1.212 360 P CA 0.877 63.859 63.100 -0.197 0.000 0.774 360 P CB 0.097 31.716 31.700 -0.135 0.000 0.999 361 L N -1.373 119.771 121.223 -0.132 0.000 2.808 361 L HA 0.228 4.575 4.340 0.011 0.000 0.246 361 L C 0.387 177.321 176.870 0.107 0.000 1.153 361 L CA -0.191 54.633 54.840 -0.026 0.000 0.956 361 L CB -0.654 41.398 42.059 -0.013 0.000 1.270 361 L HN 0.088 nan 8.230 nan 0.000 0.528 362 H N 0.005 119.143 119.070 0.113 0.000 2.820 362 H HA -0.116 4.446 4.556 0.010 0.000 0.295 362 H C 0.332 175.806 175.328 0.243 0.000 1.187 362 H CA 0.308 56.456 56.048 0.166 0.000 1.144 362 H CB -0.953 28.855 29.762 0.077 0.000 1.354 362 H HN 0.302 nan 8.280 nan 0.000 0.395 363 R N 0.459 121.159 120.500 0.332 0.000 2.577 363 R HA 0.647 4.994 4.340 0.011 0.000 0.269 363 R C 1.172 177.591 176.300 0.199 0.000 1.084 363 R CA 0.202 56.475 56.100 0.288 0.000 1.163 363 R CB 0.918 31.431 30.300 0.356 0.000 1.100 363 R HN 0.321 nan 8.270 nan 0.000 0.547 364 G N -1.116 107.615 108.800 -0.116 0.000 2.605 364 G HA2 0.505 4.471 3.960 0.011 0.000 0.296 364 G HA3 0.505 4.471 3.960 0.011 0.000 0.296 364 G C -1.406 173.057 174.900 -0.728 0.000 1.304 364 G CA -0.345 44.393 45.100 -0.603 0.000 0.941 364 G HN 0.598 nan 8.290 nan 0.000 0.475 365 C N 0.608 119.293 119.300 -1.025 0.000 2.626 365 C HA 0.820 5.286 4.460 0.011 0.000 0.310 365 C C -0.674 173.969 174.990 -0.577 0.000 1.191 365 C CA -0.728 57.811 59.018 -0.799 0.000 1.517 365 C CB 0.215 27.324 27.740 -1.052 0.000 2.102 365 C HN 0.631 nan 8.230 nan 0.000 0.479 366 L N 5.565 126.527 121.223 -0.434 0.000 2.322 366 L HA 0.578 4.925 4.340 0.011 0.000 0.281 366 L C -0.504 176.229 176.870 -0.227 0.000 1.014 366 L CA -0.477 54.139 54.840 -0.374 0.000 0.815 366 L CB 1.290 43.102 42.059 -0.411 0.000 1.247 366 L HN 0.490 nan 8.230 nan 0.000 0.421 367 L N 4.122 125.228 121.223 -0.194 0.000 2.307 367 L HA 0.450 4.796 4.340 0.011 0.000 0.282 367 L C -0.113 176.834 176.870 0.128 0.000 1.051 367 L CA -0.583 54.247 54.840 -0.016 0.000 0.804 367 L CB 1.705 43.782 42.059 0.030 0.000 1.197 367 L HN 0.507 nan 8.230 nan 0.000 0.431 368 I N 2.970 123.602 120.570 0.103 0.000 2.311 368 I HA 0.070 4.246 4.170 0.011 0.000 0.297 368 I C 1.097 177.373 176.117 0.266 0.000 1.131 368 I CA 0.201 61.587 61.300 0.144 0.000 1.289 368 I CB 1.052 39.053 38.000 0.001 0.000 1.446 368 I HN 0.789 nan 8.210 nan 0.000 0.524 369 A N 5.504 128.475 122.820 0.251 0.000 2.044 369 A HA 0.203 4.529 4.320 0.011 0.000 0.213 369 A C 0.723 178.415 177.584 0.180 0.000 1.169 369 A CA 0.676 52.835 52.037 0.203 0.000 0.724 369 A CB 0.209 19.225 19.000 0.027 0.000 0.840 369 A HN 0.661 nan 8.150 nan 0.000 0.463 370 E N -1.153 119.131 120.200 0.141 0.000 2.383 370 E HA 0.597 4.954 4.350 0.011 0.000 0.275 370 E C -1.365 175.287 176.600 0.088 0.000 0.918 370 E CA -0.513 55.941 56.400 0.090 0.000 0.764 370 E CB 1.948 31.679 29.700 0.052 0.000 1.252 370 E HN 0.275 nan 8.360 nan 0.000 0.449 371 M N 0.747 120.377 119.600 0.051 0.000 2.664 371 M HA 0.253 4.739 4.480 0.011 0.000 0.314 371 M C 0.841 177.150 176.300 0.015 0.000 1.200 371 M CA -0.646 54.682 55.300 0.046 0.000 0.916 371 M CB 1.914 34.542 32.600 0.045 0.000 1.717 371 M HN 0.610 nan 8.290 nan 0.000 0.470 372 S N -1.003 114.702 115.700 0.008 0.000 2.558 372 S HA 0.067 4.544 4.470 0.011 0.000 0.217 372 S C 0.557 175.121 174.600 -0.059 0.000 0.975 372 S CA -0.189 57.997 58.200 -0.023 0.000 0.912 372 S CB -0.386 62.796 63.200 -0.029 0.000 0.776 372 S HN 0.705 nan 8.310 nan 0.000 0.526 373 S N 2.366 118.036 115.700 -0.050 0.000 2.616 373 S HA 0.493 4.970 4.470 0.011 0.000 0.277 373 S C 0.158 174.724 174.600 -0.057 0.000 1.234 373 S CA -0.452 57.709 58.200 -0.065 0.000 1.028 373 S CB 0.688 63.857 63.200 -0.052 0.000 0.988 373 S HN 0.476 nan 8.310 nan 0.000 0.522 374 T N -1.109 113.409 114.554 -0.060 0.000 2.867 374 T HA 0.472 4.829 4.350 0.011 0.000 0.297 374 T C 1.351 176.023 174.700 -0.047 0.000 0.989 374 T CA 0.002 62.072 62.100 -0.049 0.000 1.159 374 T CB -0.150 68.691 68.868 -0.045 0.000 0.928 374 T HN 2.055 nan 8.240 nan 0.000 0.538 375 G N 2.073 110.846 108.800 -0.045 0.000 2.157 375 G HA2 -0.289 3.677 3.960 0.011 0.000 0.248 375 G HA3 -0.289 3.677 3.960 0.011 0.000 0.248 375 G C 0.301 175.163 174.900 -0.064 0.000 0.979 375 G CA 0.150 45.221 45.100 -0.049 0.000 0.650 375 G HN 1.418 nan 8.290 nan 0.000 0.529 376 S N -0.352 115.309 115.700 -0.066 0.000 2.593 376 S HA 0.228 4.704 4.470 0.011 0.000 0.300 376 S C 1.675 176.203 174.600 -0.120 0.000 1.267 376 S CA 0.421 58.567 58.200 -0.090 0.000 1.065 376 S CB 0.187 63.345 63.200 -0.070 0.000 0.807 376 S HN 0.558 nan 8.310 nan 0.000 0.499 377 L N 3.815 124.925 121.223 -0.189 0.000 2.592 377 L HA 0.246 4.592 4.340 0.011 0.000 0.227 377 L C 1.470 178.101 176.870 -0.398 0.000 1.127 377 L CA 0.070 54.765 54.840 -0.242 0.000 0.884 377 L CB -0.407 41.501 42.059 -0.251 0.000 1.065 377 L HN 0.762 nan 8.230 nan 0.000 0.457 378 A N 1.305 123.887 122.820 -0.397 0.000 3.056 378 A HA 0.417 4.744 4.320 0.011 0.000 0.274 378 A C 0.494 178.046 177.584 -0.053 0.000 1.661 378 A CA -0.014 51.799 52.037 -0.374 0.000 1.363 378 A CB -0.869 18.023 19.000 -0.180 0.000 1.139 378 A HN 0.331 nan 8.150 nan 0.000 0.598 379 T N -3.184 111.361 114.554 -0.016 0.000 2.841 379 T HA 0.755 5.112 4.350 0.011 0.000 0.296 379 T C 0.783 175.525 174.700 0.069 0.000 1.166 379 T CA 0.186 62.301 62.100 0.024 0.000 1.007 379 T CB 1.161 70.021 68.868 -0.013 0.000 1.253 379 T HN 1.996 nan 8.240 nan 0.000 0.511 380 G N 1.647 110.472 108.800 0.041 0.000 2.651 380 G HA2 -0.348 3.618 3.960 0.011 0.000 0.315 380 G HA3 -0.348 3.618 3.960 0.011 0.000 0.315 380 G C 0.556 175.489 174.900 0.056 0.000 1.258 380 G CA 0.954 46.077 45.100 0.038 0.000 1.002 380 G HN 0.847 nan 8.290 nan 0.000 0.551 381 D N -0.683 119.753 120.400 0.060 0.000 2.221 381 D HA -0.051 4.595 4.640 0.011 0.000 0.204 381 D C 1.847 178.194 176.300 0.078 0.000 0.982 381 D CA 1.758 55.791 54.000 0.054 0.000 0.857 381 D CB -0.219 40.608 40.800 0.045 0.000 0.934 381 D HN 0.474 nan 8.370 nan 0.000 0.475 382 Y N 1.396 121.696 120.300 -0.001 0.000 2.133 382 Y HA -0.236 4.313 4.550 -0.003 0.000 0.287 382 Y C 2.389 178.294 175.900 0.009 0.000 1.134 382 Y CA 1.880 59.985 58.100 0.009 0.000 1.133 382 Y CB -0.318 38.149 38.460 0.011 0.000 0.987 382 Y HN -0.110 nan 8.280 nan 0.000 0.502 383 T N 0.713 115.411 114.554 0.241 0.000 2.720 383 T HA -0.217 4.139 4.350 0.011 0.000 0.268 383 T C 1.856 176.551 174.700 -0.008 0.000 1.037 383 T CA 1.864 64.029 62.100 0.108 0.000 1.144 383 T CB -0.276 68.626 68.868 0.057 0.000 0.864 383 T HN 0.337 nan 8.240 nan 0.000 0.444 384 R N 0.749 121.243 120.500 -0.009 0.000 2.096 384 R HA 0.047 4.394 4.340 0.011 0.000 0.235 384 R C 2.807 179.081 176.300 -0.043 0.000 1.127 384 R CA 1.173 57.251 56.100 -0.037 0.000 0.968 384 R CB -0.420 29.867 30.300 -0.021 0.000 0.861 384 R HN 0.380 nan 8.270 nan 0.000 0.440 385 A N 1.112 123.896 122.820 -0.060 0.000 1.930 385 A HA -0.081 4.245 4.320 0.011 0.000 0.217 385 A C 2.330 179.870 177.584 -0.073 0.000 1.175 385 A CA 1.574 53.560 52.037 -0.085 0.000 0.627 385 A CB -0.475 18.433 19.000 -0.153 0.000 0.815 385 A HN 0.386 nan 8.150 nan 0.000 0.443 386 A N -0.595 122.179 122.820 -0.078 0.000 1.930 386 A HA 0.037 4.364 4.320 0.011 0.000 0.217 386 A C 2.199 179.868 177.584 0.142 0.000 1.175 386 A CA 1.692 53.742 52.037 0.022 0.000 0.627 386 A CB -0.786 18.261 19.000 0.078 0.000 0.815 386 A HN 0.358 nan 8.150 nan 0.000 0.443 387 V N 0.095 120.035 119.914 0.043 0.000 2.358 387 V HA -0.235 3.891 4.120 0.011 0.000 0.246 387 V C 2.622 178.741 176.094 0.042 0.000 1.047 387 V CA 2.080 64.401 62.300 0.037 0.000 1.035 387 V CB -0.798 30.927 31.823 -0.164 0.000 0.658 387 V HN 0.515 nan 8.190 nan 0.000 0.452 388 R N -0.590 119.919 120.500 0.014 0.000 2.081 388 R HA -0.141 4.205 4.340 0.011 0.000 0.235 388 R C 2.330 178.667 176.300 0.062 0.000 1.131 388 R CA 1.827 57.938 56.100 0.019 0.000 0.960 388 R CB -0.409 29.896 30.300 0.008 0.000 0.856 388 R HN 0.448 nan 8.270 nan 0.000 0.436 389 M N 0.412 120.060 119.600 0.080 0.000 2.159 389 M HA -0.139 4.347 4.480 0.011 0.000 0.263 389 M C 2.205 178.631 176.300 0.209 0.000 1.063 389 M CA 1.757 57.144 55.300 0.145 0.000 1.110 389 M CB -0.060 32.573 32.600 0.056 0.000 1.374 389 M HN 0.229 nan 8.290 nan 0.000 0.411 390 A N 0.174 123.065 122.820 0.118 0.000 1.873 390 A HA -0.192 4.134 4.320 0.011 0.000 0.215 390 A C 1.813 179.466 177.584 0.115 0.000 1.186 390 A CA 1.899 53.970 52.037 0.056 0.000 0.616 390 A CB -0.821 18.089 19.000 -0.150 0.000 0.823 390 A HN 0.634 nan 8.150 nan 0.000 0.442 391 E N -0.235 119.972 120.200 0.012 0.000 2.118 391 E HA -0.208 4.148 4.350 0.011 0.000 0.195 391 E C 1.657 178.324 176.600 0.112 0.000 0.992 391 E CA 1.455 57.882 56.400 0.045 0.000 0.804 391 E CB -0.141 29.554 29.700 -0.008 0.000 0.741 391 E HN 0.731 nan 8.360 nan 0.000 0.458 392 E N -0.612 119.639 120.200 0.085 0.000 2.489 392 E HA -0.026 4.330 4.350 0.011 0.000 0.193 392 E C 0.018 176.457 176.600 -0.269 0.000 1.057 392 E CA 0.284 56.654 56.400 -0.051 0.000 0.866 392 E CB 0.292 29.954 29.700 -0.064 0.000 0.916 392 E HN 0.332 nan 8.360 nan 0.000 0.500 393 H N -1.349 117.781 119.070 0.100 0.000 2.790 393 H HA 0.091 4.653 4.556 0.009 0.000 0.232 393 H C 0.994 176.412 175.328 0.150 0.000 1.313 393 H CA -0.106 56.012 56.048 0.117 0.000 1.011 393 H CB 0.545 30.376 29.762 0.115 0.000 2.105 393 H HN 0.025 nan 8.280 nan 0.000 0.580 394 S N 0.103 115.937 115.700 0.223 0.000 2.507 394 S HA -0.170 4.307 4.470 0.011 0.000 0.235 394 S C 1.824 176.513 174.600 0.148 0.000 0.988 394 S CA 0.811 59.136 58.200 0.208 0.000 0.944 394 S CB 0.153 63.497 63.200 0.240 0.000 0.762 394 S HN 0.599 nan 8.310 nan 0.000 0.526 395 E N 0.354 120.666 120.200 0.186 0.000 2.347 395 E HA -0.071 4.285 4.350 0.011 0.000 0.196 395 E C 1.211 178.045 176.600 0.391 0.000 1.008 395 E CA 0.649 57.183 56.400 0.223 0.000 0.852 395 E CB -0.376 29.411 29.700 0.145 0.000 0.783 395 E HN 0.642 nan 8.360 nan 0.000 0.505 396 F N 0.720 120.738 119.950 0.112 0.000 2.658 396 F HA 0.240 4.773 4.527 0.010 0.000 0.293 396 F C 0.317 176.029 175.800 -0.148 0.000 0.986 396 F CA -0.339 57.667 58.000 0.010 0.000 1.182 396 F CB 0.695 39.711 39.000 0.027 0.000 0.965 396 F HN -0.284 nan 8.300 nan 0.000 0.659 397 V N 3.519 123.340 119.914 -0.156 0.000 2.455 397 V HA 0.160 4.286 4.120 0.011 0.000 0.273 397 V C 1.098 177.016 176.094 -0.294 0.000 1.045 397 V CA 0.404 62.526 62.300 -0.296 0.000 0.976 397 V CB 0.833 32.598 31.823 -0.095 0.000 0.993 397 V HN 0.230 nan 8.190 nan 0.000 0.475 398 V N 2.129 121.765 119.914 -0.462 0.000 3.528 398 V HA 0.819 4.945 4.120 0.011 0.000 0.294 398 V C 0.658 176.519 176.094 -0.388 0.000 1.404 398 V CA 0.845 62.850 62.300 -0.491 0.000 1.065 398 V CB -0.125 31.383 31.823 -0.524 0.000 0.904 398 V HN 1.045 nan 8.190 nan 0.000 0.435 399 G N -0.066 108.492 108.800 -0.404 0.000 2.344 399 G HA2 0.448 4.414 3.960 0.011 0.000 0.282 399 G HA3 0.448 4.414 3.960 0.011 0.000 0.282 399 G C -1.802 172.558 174.900 -0.899 0.000 1.281 399 G CA -0.531 44.234 45.100 -0.557 0.000 0.877 399 G HN 0.175 nan 8.290 nan 0.000 0.494 400 F N -0.357 119.498 119.950 -0.158 0.000 2.599 400 F HA 0.679 5.214 4.527 0.013 0.000 0.311 400 F C -0.030 175.731 175.800 -0.065 0.000 1.076 400 F CA -1.087 56.853 58.000 -0.099 0.000 0.937 400 F CB 2.042 41.012 39.000 -0.050 0.000 1.282 400 F HN 0.187 nan 8.300 nan 0.000 0.460 401 I N 2.543 123.217 120.570 0.174 0.000 2.325 401 I HA 0.453 4.629 4.170 0.011 0.000 0.291 401 I C 0.035 176.268 176.117 0.194 0.000 1.019 401 I CA -0.010 61.381 61.300 0.153 0.000 1.302 401 I CB 0.382 38.452 38.000 0.117 0.000 1.401 401 I HN 0.718 nan 8.210 nan 0.000 0.485 402 S N 3.202 119.010 115.700 0.180 0.000 2.615 402 S HA 0.610 5.086 4.470 0.011 0.000 0.269 402 S C 0.335 174.999 174.600 0.107 0.000 1.161 402 S CA -0.238 58.047 58.200 0.141 0.000 0.817 402 S CB 1.451 64.743 63.200 0.154 0.000 1.131 402 S HN 0.620 nan 8.310 nan 0.000 0.467 403 G N -0.149 108.690 108.800 0.064 0.000 2.838 403 G HA2 0.504 4.470 3.960 0.011 0.000 0.210 403 G HA3 0.504 4.470 3.960 0.011 0.000 0.210 403 G C 0.087 175.003 174.900 0.027 0.000 1.153 403 G CA 0.264 45.392 45.100 0.047 0.000 0.778 403 G HN 0.898 nan 8.290 nan 0.000 0.539 404 S N -1.626 114.074 115.700 0.001 0.000 2.643 404 S HA 0.431 4.907 4.470 0.011 0.000 0.270 404 S C -0.831 173.655 174.600 -0.190 0.000 1.166 404 S CA -0.906 57.255 58.200 -0.065 0.000 0.815 404 S CB 1.807 64.968 63.200 -0.066 0.000 1.139 404 S HN 0.252 nan 8.310 nan 0.000 0.472 405 R N 1.461 121.766 120.500 -0.325 0.000 2.458 405 R HA 0.220 4.567 4.340 0.011 0.000 0.303 405 R C 0.658 176.747 176.300 -0.352 0.000 1.013 405 R CA 0.273 55.976 56.100 -0.661 0.000 1.026 405 R CB 0.026 30.081 30.300 -0.409 0.000 0.948 405 R HN 0.614 nan 8.270 nan 0.000 0.417 406 V N 0.174 119.933 119.914 -0.257 0.000 3.612 406 V HA 0.243 4.369 4.120 0.011 0.000 0.268 406 V C 0.357 176.358 176.094 -0.156 0.000 1.365 406 V CA 0.170 62.353 62.300 -0.194 0.000 1.044 406 V CB 0.900 32.514 31.823 -0.347 0.000 0.820 406 V HN 0.500 nan 8.190 nan 0.000 0.444 407 S N 0.102 115.839 115.700 0.061 0.000 2.513 407 S HA 0.646 5.122 4.470 0.011 0.000 0.299 407 S C 0.349 175.043 174.600 0.157 0.000 1.087 407 S CA -0.655 57.587 58.200 0.070 0.000 1.012 407 S CB 1.785 65.044 63.200 0.099 0.000 1.044 407 S HN 0.188 nan 8.310 nan 0.000 0.485 408 M N 2.586 122.241 119.600 0.091 0.000 2.502 408 M HA 0.216 4.702 4.480 0.011 0.000 0.243 408 M C 0.083 176.471 176.300 0.146 0.000 1.130 408 M CA 0.535 55.893 55.300 0.096 0.000 1.055 408 M CB -0.943 31.686 32.600 0.049 0.000 1.457 408 M HN 0.510 nan 8.290 nan 0.000 0.488 409 K N 2.196 122.714 120.400 0.197 0.000 2.316 409 K HA 0.128 4.454 4.320 0.011 0.000 0.289 409 K C -1.581 175.218 176.600 0.333 0.000 1.070 409 K CA -1.253 55.196 56.287 0.270 0.000 0.928 409 K CB 0.958 33.679 32.500 0.369 0.000 1.039 409 K HN -0.049 nan 8.250 nan 0.000 0.480 410 P HA -0.065 nan 4.420 nan 0.000 0.237 410 P C 0.006 177.409 177.300 0.173 0.000 1.178 410 P CA 0.789 64.013 63.100 0.207 0.000 0.766 410 P CB 0.424 32.209 31.700 0.142 0.000 0.876 411 E N -0.650 119.634 120.200 0.140 0.000 2.347 411 E HA 0.004 4.361 4.350 0.011 0.000 0.196 411 E C 0.213 176.673 176.600 -0.234 0.000 1.008 411 E CA 0.550 56.913 56.400 -0.062 0.000 0.852 411 E CB -0.553 29.042 29.700 -0.174 0.000 0.783 411 E HN 0.320 nan 8.360 nan 0.000 0.505 412 F N 0.551 120.512 119.950 0.019 0.000 2.394 412 F HA 0.220 4.756 4.527 0.015 0.000 0.340 412 F C 0.382 176.121 175.800 -0.102 0.000 1.105 412 F CA -0.959 56.991 58.000 -0.084 0.000 1.124 412 F CB 0.730 39.699 39.000 -0.052 0.000 1.145 412 F HN -0.156 nan 8.300 nan 0.000 0.505 413 L N 3.510 124.701 121.223 -0.053 0.000 2.334 413 L HA 0.303 4.649 4.340 0.011 0.000 0.277 413 L C -0.538 176.257 176.870 -0.125 0.000 1.075 413 L CA -0.506 54.306 54.840 -0.046 0.000 0.804 413 L CB 1.007 43.004 42.059 -0.104 0.000 1.174 413 L HN 0.620 nan 8.230 nan 0.000 0.438 414 H N 3.181 122.351 119.070 0.167 0.000 2.539 414 H HA 0.550 5.111 4.556 0.009 0.000 0.332 414 H C -0.843 174.546 175.328 0.101 0.000 1.031 414 H CA -0.521 55.634 56.048 0.179 0.000 1.206 414 H CB 1.531 31.399 29.762 0.177 0.000 1.446 414 H HN 0.244 nan 8.280 nan 0.000 0.496 415 L N 3.081 124.407 121.223 0.171 0.000 2.333 415 L HA 0.452 4.798 4.340 0.011 0.000 0.280 415 L C -0.070 176.882 176.870 0.137 0.000 1.004 415 L CA -0.246 54.660 54.840 0.110 0.000 0.820 415 L CB 1.901 43.978 42.059 0.029 0.000 1.247 415 L HN 0.636 nan 8.230 nan 0.000 0.416 416 T N 4.509 119.139 114.554 0.127 0.000 2.833 416 T HA 0.504 4.860 4.350 0.011 0.000 0.297 416 T C -2.575 172.191 174.700 0.109 0.000 1.015 416 T CA -1.079 61.092 62.100 0.119 0.000 0.963 416 T CB 1.672 70.609 68.868 0.114 0.000 0.955 416 T HN 0.288 nan 8.240 nan 0.000 0.449 417 P HA 0.473 nan 4.420 nan 0.000 0.284 417 P C 0.492 177.853 177.300 0.100 0.000 1.292 417 P CA -0.153 63.005 63.100 0.097 0.000 0.800 417 P CB 0.568 32.319 31.700 0.085 0.000 1.188 418 G N -1.704 107.171 108.800 0.126 0.000 2.289 418 G HA2 -0.082 3.885 3.960 0.011 0.000 0.280 418 G HA3 -0.082 3.885 3.960 0.011 0.000 0.280 418 G C -0.528 174.568 174.900 0.327 0.000 1.089 418 G CA -0.199 44.982 45.100 0.136 0.000 0.939 418 G HN 0.475 nan 8.290 nan 0.000 0.499 419 V N 0.330 120.467 119.914 0.372 0.000 2.487 419 V HA 0.757 4.884 4.120 0.011 0.000 0.298 419 V C 0.164 176.329 176.094 0.118 0.000 1.028 419 V CA -0.521 61.932 62.300 0.255 0.000 0.860 419 V CB 1.857 33.774 31.823 0.156 0.000 0.991 419 V HN 0.553 nan 8.190 nan 0.000 0.427 420 Q N 2.299 122.162 119.800 0.105 0.000 2.462 420 Q HA 0.507 4.854 4.340 0.011 0.000 0.285 420 Q C 0.362 176.461 176.000 0.164 0.000 1.035 420 Q CA -0.884 54.957 55.803 0.063 0.000 0.799 420 Q CB 2.936 31.440 28.738 -0.390 0.000 1.452 420 Q HN 0.554 nan 8.270 nan 0.000 0.404 421 L N 0.188 121.489 121.223 0.131 0.000 2.083 421 L HA -0.070 4.276 4.340 0.011 0.000 0.209 421 L C 0.503 177.371 176.870 -0.003 0.000 1.083 421 L CA 1.182 56.003 54.840 -0.031 0.000 0.752 421 L CB -0.071 41.871 42.059 -0.195 0.000 0.899 421 L HN 0.479 nan 8.230 nan 0.000 0.433 422 E N 0.440 120.640 120.200 0.001 0.000 2.242 422 E HA 0.403 4.759 4.350 0.011 0.000 0.275 422 E C -0.249 176.379 176.600 0.046 0.000 1.002 422 E CA -0.336 56.071 56.400 0.011 0.000 0.841 422 E CB 1.483 31.182 29.700 -0.001 0.000 1.109 422 E HN 0.060 nan 8.360 nan 0.000 0.394 423 A N 1.301 124.155 122.820 0.055 0.000 2.498 423 A HA 0.522 4.848 4.320 0.011 0.000 0.239 423 A C 0.710 178.359 177.584 0.108 0.000 1.068 423 A CA 0.997 53.084 52.037 0.083 0.000 0.766 423 A CB 0.068 19.102 19.000 0.057 0.000 1.003 423 A HN 0.688 nan 8.150 nan 0.000 0.497 424 G N -0.122 108.774 108.800 0.161 0.000 2.373 424 G HA2 0.604 4.570 3.960 0.011 0.000 0.250 424 G HA3 0.604 4.570 3.960 0.011 0.000 0.250 424 G C -0.235 174.806 174.900 0.236 0.000 1.304 424 G CA 0.144 45.351 45.100 0.178 0.000 0.948 424 G HN 2.174 nan 8.290 nan 0.000 0.474 425 G N -0.957 107.985 108.800 0.237 0.000 2.634 425 G HA2 0.727 4.693 3.960 0.011 0.000 0.309 425 G HA3 0.727 4.693 3.960 0.011 0.000 0.309 425 G C -1.530 173.456 174.900 0.144 0.000 1.299 425 G CA 0.901 46.046 45.100 0.075 0.000 0.798 425 G HN 1.368 nan 8.290 nan 0.000 0.490 426 D N -2.137 118.274 120.400 0.018 0.000 2.650 426 D HA 0.282 4.929 4.640 0.011 0.000 0.255 426 D C 0.144 176.452 176.300 0.014 0.000 1.135 426 D CA -0.886 53.148 54.000 0.056 0.000 1.099 426 D CB 0.652 41.491 40.800 0.065 0.000 1.273 426 D HN 0.321 nan 8.370 nan 0.000 0.628 427 N N -1.510 117.199 118.700 0.015 0.000 2.322 427 N HA 0.227 4.973 4.740 0.011 0.000 0.194 427 N C 0.043 175.548 175.510 -0.008 0.000 1.126 427 N CA 0.072 53.124 53.050 0.004 0.000 0.845 427 N CB 0.433 38.926 38.487 0.009 0.000 0.976 427 N HN 0.160 nan 8.380 nan 0.000 0.475 428 L N -0.657 120.555 121.223 -0.017 0.000 3.313 428 L HA 0.352 4.698 4.340 0.011 0.000 0.320 428 L C 0.782 177.628 176.870 -0.041 0.000 1.304 428 L CA -0.316 54.509 54.840 -0.025 0.000 0.920 428 L CB 0.751 42.797 42.059 -0.021 0.000 1.357 428 L HN 0.149 nan 8.230 nan 0.000 0.602 429 G N 0.052 108.822 108.800 -0.050 0.000 2.176 429 G HA2 -0.338 3.629 3.960 0.011 0.000 0.253 429 G HA3 -0.338 3.629 3.960 0.011 0.000 0.253 429 G C 0.258 175.096 174.900 -0.102 0.000 0.979 429 G CA 0.240 45.302 45.100 -0.064 0.000 0.641 429 G HN 0.410 nan 8.290 nan 0.000 0.530 430 Q N 1.043 120.760 119.800 -0.139 0.000 2.337 430 Q HA 0.568 4.914 4.340 0.011 0.000 0.270 430 Q C 0.271 176.057 176.000 -0.357 0.000 1.002 430 Q CA 0.595 56.239 55.803 -0.264 0.000 0.888 430 Q CB 0.315 28.858 28.738 -0.325 0.000 1.222 430 Q HN 0.588 nan 8.270 nan 0.000 0.400 431 Q N 2.784 122.352 119.800 -0.386 0.000 2.353 431 Q HA 0.424 4.770 4.340 0.011 0.000 0.268 431 Q C -1.352 174.412 176.000 -0.392 0.000 1.045 431 Q CA -0.727 54.888 55.803 -0.313 0.000 0.811 431 Q CB 1.664 30.324 28.738 -0.130 0.000 1.305 431 Q HN 0.582 nan 8.270 nan 0.000 0.447 432 Y N 0.923 121.239 120.300 0.027 0.000 2.377 432 Y HA 0.430 4.987 4.550 0.012 0.000 0.339 432 Y C -0.270 175.655 175.900 0.040 0.000 1.011 432 Y CA -0.793 57.329 58.100 0.037 0.000 1.093 432 Y CB 1.666 40.153 38.460 0.045 0.000 1.201 432 Y HN 0.603 nan 8.280 nan 0.000 0.455 433 N N -0.376 118.464 118.700 0.233 0.000 2.312 433 N HA 0.551 5.297 4.740 0.011 0.000 0.296 433 N C -1.177 174.426 175.510 0.156 0.000 1.193 433 N CA -0.996 52.145 53.050 0.152 0.000 0.773 433 N CB 1.602 40.150 38.487 0.102 0.000 1.435 433 N HN 0.563 nan 8.380 nan 0.000 0.484 434 S N 0.127 115.896 115.700 0.115 0.000 2.617 434 S HA 0.341 4.817 4.470 0.011 0.000 0.269 434 S C -1.866 172.804 174.600 0.116 0.000 1.292 434 S CA -0.906 57.359 58.200 0.108 0.000 1.010 434 S CB 1.524 64.764 63.200 0.067 0.000 0.944 434 S HN 0.307 nan 8.310 nan 0.000 0.536 435 P HA -0.162 nan 4.420 nan 0.000 0.216 435 P C 1.686 179.046 177.300 0.101 0.000 1.153 435 P CA 1.295 64.477 63.100 0.137 0.000 0.858 435 P CB 0.002 31.796 31.700 0.156 0.000 0.789 436 Q N -0.252 119.592 119.800 0.073 0.000 2.096 436 Q HA -0.263 4.083 4.340 0.011 0.000 0.204 436 Q C 2.209 178.238 176.000 0.047 0.000 0.982 436 Q CA 1.752 57.587 55.803 0.053 0.000 0.850 436 Q CB -0.276 28.482 28.738 0.033 0.000 0.901 436 Q HN 0.088 nan 8.270 nan 0.000 0.422 437 E N -0.247 119.984 120.200 0.051 0.000 2.047 437 E HA -0.165 4.192 4.350 0.011 0.000 0.191 437 E C 1.884 178.512 176.600 0.047 0.000 0.987 437 E CA 1.893 58.319 56.400 0.044 0.000 0.799 437 E CB -0.205 29.524 29.700 0.048 0.000 0.752 437 E HN 0.351 nan 8.360 nan 0.000 0.449 438 V N -1.086 118.868 119.914 0.067 0.000 2.488 438 V HA -0.062 4.064 4.120 0.011 0.000 0.246 438 V C 2.127 178.261 176.094 0.068 0.000 1.046 438 V CA 1.178 63.519 62.300 0.068 0.000 1.053 438 V CB -0.402 31.474 31.823 0.088 0.000 0.679 438 V HN 0.182 nan 8.190 nan 0.000 0.458 439 I N 1.866 122.488 120.570 0.085 0.000 2.429 439 I HA 0.159 4.335 4.170 0.011 0.000 0.247 439 I C 2.724 178.878 176.117 0.063 0.000 1.099 439 I CA 1.652 63.011 61.300 0.099 0.000 1.422 439 I CB -1.874 36.211 38.000 0.141 0.000 1.112 439 I HN 0.396 nan 8.210 nan 0.000 0.430 440 G N 1.166 109.993 108.800 0.046 0.000 2.424 440 G HA2 -0.198 3.768 3.960 0.011 0.000 0.214 440 G HA3 -0.198 3.768 3.960 0.011 0.000 0.214 440 G C 1.775 176.676 174.900 0.001 0.000 1.202 440 G CA 0.563 45.671 45.100 0.014 0.000 0.793 440 G HN 0.265 nan 8.290 nan 0.000 0.534 441 K N -0.134 120.271 120.400 0.007 0.000 2.098 441 K HA 0.197 4.523 4.320 0.011 0.000 0.203 441 K C 2.477 179.071 176.600 -0.009 0.000 1.051 441 K CA 0.484 56.770 56.287 -0.002 0.000 0.957 441 K CB 0.028 32.529 32.500 0.003 0.000 0.738 441 K HN 0.083 nan 8.250 nan 0.000 0.447 442 R N -0.617 119.881 120.500 -0.003 0.000 2.300 442 R HA 0.149 4.495 4.340 0.011 0.000 0.199 442 R C 0.523 176.797 176.300 -0.043 0.000 0.920 442 R CA 0.607 56.696 56.100 -0.019 0.000 1.046 442 R CB 0.645 30.941 30.300 -0.006 0.000 0.984 442 R HN 0.354 nan 8.270 nan 0.000 0.493 443 G N 1.270 110.055 108.800 -0.025 0.000 2.143 443 G HA2 -0.304 3.662 3.960 0.011 0.000 0.248 443 G HA3 -0.304 3.662 3.960 0.011 0.000 0.248 443 G C 0.172 175.046 174.900 -0.043 0.000 0.991 443 G CA 0.510 45.588 45.100 -0.036 0.000 0.689 443 G HN 0.350 nan 8.290 nan 0.000 0.522 444 S N -1.085 114.616 115.700 0.001 0.000 2.617 444 S HA 0.480 4.956 4.470 0.011 0.000 0.259 444 S C 1.220 175.927 174.600 0.179 0.000 1.301 444 S CA 0.493 58.737 58.200 0.073 0.000 0.984 444 S CB 0.631 63.893 63.200 0.103 0.000 0.954 444 S HN 0.234 nan 8.310 nan 0.000 0.572 445 D N 0.059 120.607 120.400 0.246 0.000 2.525 445 D HA 0.326 4.972 4.640 0.011 0.000 0.248 445 D C -0.078 176.334 176.300 0.187 0.000 1.000 445 D CA 0.704 54.881 54.000 0.294 0.000 0.923 445 D CB 0.307 41.285 40.800 0.296 0.000 1.101 445 D HN 0.391 nan 8.370 nan 0.000 0.493 446 I N 1.864 122.508 120.570 0.123 0.000 2.533 446 I HA 0.271 4.447 4.170 0.011 0.000 0.290 446 I C -0.465 175.711 176.117 0.098 0.000 1.056 446 I CA -1.033 60.308 61.300 0.068 0.000 1.057 446 I CB 2.839 40.838 38.000 -0.001 0.000 1.240 446 I HN -0.151 nan 8.210 nan 0.000 0.423 447 I N 4.259 124.890 120.570 0.101 0.000 2.396 447 I HA 0.557 4.733 4.170 0.011 0.000 0.292 447 I C -0.787 175.366 176.117 0.060 0.000 0.999 447 I CA -0.319 61.040 61.300 0.098 0.000 1.310 447 I CB 1.174 39.249 38.000 0.125 0.000 1.404 447 I HN 0.390 nan 8.210 nan 0.000 0.496 448 I N 6.749 127.354 120.570 0.057 0.000 2.330 448 I HA 0.416 4.592 4.170 0.011 0.000 0.289 448 I C -0.703 175.404 176.117 -0.016 0.000 1.001 448 I CA -0.728 60.590 61.300 0.031 0.000 1.193 448 I CB 1.697 39.741 38.000 0.074 0.000 1.345 448 I HN 0.399 nan 8.210 nan 0.000 0.461 449 V N 5.759 125.614 119.914 -0.100 0.000 2.525 449 V HA 0.548 4.674 4.120 0.011 0.000 0.299 449 V C 0.545 176.527 176.094 -0.186 0.000 1.034 449 V CA -0.350 61.822 62.300 -0.213 0.000 0.863 449 V CB 1.376 32.892 31.823 -0.512 0.000 0.999 449 V HN 0.916 nan 8.190 nan 0.000 0.423 450 G N 3.161 111.884 108.800 -0.129 0.000 2.606 450 G HA2 0.113 4.080 3.960 0.011 0.000 0.213 450 G HA3 0.113 4.080 3.960 0.011 0.000 0.213 450 G C 1.074 175.912 174.900 -0.104 0.000 2.020 450 G CA -0.150 44.898 45.100 -0.087 0.000 0.814 450 G HN 0.549 nan 8.290 nan 0.000 0.685 451 R N 0.286 120.752 120.500 -0.057 0.000 2.139 451 R HA -0.085 4.261 4.340 0.011 0.000 0.243 451 R C 2.634 178.875 176.300 -0.099 0.000 1.145 451 R CA 1.236 57.303 56.100 -0.054 0.000 0.976 451 R CB -0.562 29.736 30.300 -0.005 0.000 0.866 451 R HN 0.408 nan 8.270 nan 0.000 0.449 452 G N 0.486 109.176 108.800 -0.183 0.000 2.450 452 G HA2 -0.229 3.738 3.960 0.011 0.000 0.220 452 G HA3 -0.229 3.738 3.960 0.011 0.000 0.220 452 G C 1.342 176.204 174.900 -0.064 0.000 1.130 452 G CA 0.791 45.792 45.100 -0.164 0.000 0.760 452 G HN 0.230 nan 8.290 nan 0.000 0.557 453 I N 0.043 120.517 120.570 -0.159 0.000 2.685 453 I HA 0.090 4.266 4.170 0.011 0.000 0.251 453 I C 2.277 178.370 176.117 -0.040 0.000 1.102 453 I CA -0.038 61.221 61.300 -0.068 0.000 1.442 453 I CB 0.034 37.959 38.000 -0.125 0.000 1.194 453 I HN -0.031 nan 8.210 nan 0.000 0.448 454 I N 1.059 121.593 120.570 -0.060 0.000 2.361 454 I HA -0.208 3.968 4.170 0.011 0.000 0.251 454 I C 2.643 178.746 176.117 -0.024 0.000 1.133 454 I CA 1.701 62.976 61.300 -0.042 0.000 1.413 454 I CB -1.256 36.718 38.000 -0.043 0.000 1.073 454 I HN 0.304 nan 8.210 nan 0.000 0.424 455 S N 0.551 116.238 115.700 -0.022 0.000 2.527 455 S HA 0.244 4.721 4.470 0.011 0.000 0.222 455 S C 1.249 175.847 174.600 -0.004 0.000 0.985 455 S CA -0.004 58.190 58.200 -0.011 0.000 0.921 455 S CB -0.290 62.903 63.200 -0.011 0.000 0.772 455 S HN 0.286 nan 8.310 nan 0.000 0.529 456 A N 1.183 124.004 122.820 0.002 0.000 2.466 456 A HA 0.730 5.056 4.320 0.011 0.000 0.238 456 A C 1.640 179.226 177.584 0.004 0.000 1.074 456 A CA 0.138 52.182 52.037 0.011 0.000 0.774 456 A CB -0.284 18.733 19.000 0.029 0.000 1.015 456 A HN 0.689 nan 8.150 nan 0.000 0.498 457 A N 0.781 123.603 122.820 0.004 0.000 1.858 457 A HA -0.034 4.293 4.320 0.011 0.000 0.216 457 A C 1.035 178.619 177.584 -0.000 0.000 1.190 457 A CA 1.954 53.991 52.037 0.001 0.000 0.617 457 A CB -0.310 18.691 19.000 0.000 0.000 0.827 457 A HN 0.806 nan 8.150 nan 0.000 0.443 458 D N -1.554 118.848 120.400 0.002 0.000 2.473 458 D HA 0.443 5.089 4.640 0.011 0.000 0.226 458 D C 0.842 177.145 176.300 0.005 0.000 1.089 458 D CA -0.431 53.570 54.000 0.001 0.000 0.883 458 D CB 0.773 41.573 40.800 0.000 0.000 1.029 458 D HN 0.025 nan 8.370 nan 0.000 0.517 459 R N 2.120 122.620 120.500 -0.001 0.000 2.115 459 R HA -0.012 4.334 4.340 0.011 0.000 0.230 459 R C 1.730 178.029 176.300 -0.003 0.000 1.111 459 R CA 0.528 56.626 56.100 -0.004 0.000 0.976 459 R CB -0.285 30.003 30.300 -0.020 0.000 0.870 459 R HN 0.399 nan 8.270 nan 0.000 0.445 460 L N 0.663 121.881 121.223 -0.008 0.000 2.027 460 L HA -0.098 4.248 4.340 0.011 0.000 0.206 460 L C 2.020 178.891 176.870 0.002 0.000 1.074 460 L CA 1.910 56.743 54.840 -0.012 0.000 0.745 460 L CB -0.612 41.438 42.059 -0.016 0.000 0.898 460 L HN 0.075 nan 8.230 nan 0.000 0.433 461 E N -0.108 120.095 120.200 0.005 0.000 2.077 461 E HA -0.174 4.182 4.350 0.011 0.000 0.193 461 E C 2.082 178.697 176.600 0.025 0.000 0.989 461 E CA 1.553 57.958 56.400 0.008 0.000 0.800 461 E CB -0.386 29.315 29.700 0.001 0.000 0.746 461 E HN 0.534 nan 8.360 nan 0.000 0.452 462 A N 0.800 123.648 122.820 0.047 0.000 1.877 462 A HA -0.056 4.270 4.320 0.011 0.000 0.216 462 A C 2.471 180.176 177.584 0.203 0.000 1.186 462 A CA 2.216 54.322 52.037 0.116 0.000 0.620 462 A CB -1.110 17.970 19.000 0.135 0.000 0.822 462 A HN 0.384 nan 8.150 nan 0.000 0.443 463 A N -0.551 122.340 122.820 0.118 0.000 1.908 463 A HA -0.178 4.148 4.320 0.011 0.000 0.218 463 A C 1.969 179.615 177.584 0.103 0.000 1.181 463 A CA 1.765 53.863 52.037 0.102 0.000 0.627 463 A CB -0.443 18.562 19.000 0.008 0.000 0.818 463 A HN 0.478 nan 8.150 nan 0.000 0.445 464 E N -0.684 119.549 120.200 0.055 0.000 2.106 464 E HA -0.143 4.213 4.350 0.011 0.000 0.192 464 E C 2.094 178.715 176.600 0.034 0.000 0.984 464 E CA 0.973 57.392 56.400 0.032 0.000 0.806 464 E CB -0.341 29.364 29.700 0.008 0.000 0.750 464 E HN 0.525 nan 8.360 nan 0.000 0.458 465 M N -0.390 119.218 119.600 0.013 0.000 2.086 465 M HA -0.158 4.328 4.480 0.011 0.000 0.261 465 M C 2.163 178.405 176.300 -0.097 0.000 1.067 465 M CA 1.352 56.608 55.300 -0.072 0.000 1.116 465 M CB -1.086 31.415 32.600 -0.165 0.000 1.348 465 M HN 0.134 nan 8.290 nan 0.000 0.407 466 Y N -0.057 120.254 120.300 0.019 0.000 2.200 466 Y HA -0.153 4.403 4.550 0.010 0.000 0.290 466 Y C 2.732 178.671 175.900 0.065 0.000 1.137 466 Y CA 1.684 59.804 58.100 0.033 0.000 1.163 466 Y CB -0.584 37.884 38.460 0.013 0.000 0.988 466 Y HN 0.229 nan 8.280 nan 0.000 0.518 467 R N 0.844 121.461 120.500 0.194 0.000 2.073 467 R HA -0.185 4.161 4.340 0.011 0.000 0.234 467 R C 2.000 178.418 176.300 0.197 0.000 1.134 467 R CA 1.847 58.044 56.100 0.161 0.000 0.952 467 R CB -0.147 30.198 30.300 0.076 0.000 0.850 467 R HN 0.252 nan 8.270 nan 0.000 0.433 468 K N -0.137 120.347 120.400 0.139 0.000 2.097 468 K HA -0.078 4.248 4.320 0.011 0.000 0.206 468 K C 2.112 178.822 176.600 0.184 0.000 1.049 468 K CA 1.300 57.682 56.287 0.159 0.000 0.933 468 K CB -0.112 32.438 32.500 0.085 0.000 0.717 468 K HN 0.244 nan 8.250 nan 0.000 0.442 469 A N 1.519 124.411 122.820 0.121 0.000 1.877 469 A HA -0.121 4.205 4.320 0.011 0.000 0.216 469 A C 2.375 180.058 177.584 0.165 0.000 1.186 469 A CA 1.913 54.010 52.037 0.100 0.000 0.620 469 A CB -0.735 18.276 19.000 0.020 0.000 0.822 469 A HN 0.330 nan 8.150 nan 0.000 0.443 470 A N -1.718 121.234 122.820 0.220 0.000 1.930 470 A HA -0.138 4.188 4.320 0.011 0.000 0.217 470 A C 2.114 179.896 177.584 0.330 0.000 1.175 470 A CA 1.218 53.408 52.037 0.254 0.000 0.627 470 A CB -0.798 18.357 19.000 0.258 0.000 0.815 470 A HN 0.838 nan 8.150 nan 0.000 0.443 471 W N 0.834 122.247 121.300 0.188 0.000 2.379 471 W HA -0.171 4.496 4.660 0.011 0.000 0.307 471 W C 1.952 178.628 176.519 0.262 0.000 1.200 471 W CA 2.100 59.603 57.345 0.264 0.000 1.297 471 W CB -0.077 29.502 29.460 0.200 0.000 1.140 471 W HN 0.495 nan 8.180 nan 0.000 0.507 472 E N 0.953 121.294 120.200 0.235 0.000 2.106 472 E HA -0.147 4.209 4.350 0.011 0.000 0.192 472 E C 2.111 178.704 176.600 -0.012 0.000 0.984 472 E CA 2.174 58.618 56.400 0.073 0.000 0.806 472 E CB -0.712 29.050 29.700 0.103 0.000 0.750 472 E HN 0.122 nan 8.360 nan 0.000 0.458 473 A N -0.158 122.692 122.820 0.050 0.000 1.933 473 A HA -0.173 4.153 4.320 0.011 0.000 0.218 473 A C 2.232 179.810 177.584 -0.010 0.000 1.175 473 A CA 1.597 53.650 52.037 0.028 0.000 0.628 473 A CB -1.044 18.001 19.000 0.075 0.000 0.814 473 A HN 0.587 nan 8.150 nan 0.000 0.444 474 Y N 0.404 120.614 120.300 -0.149 0.000 2.200 474 Y HA -0.086 4.469 4.550 0.010 0.000 0.290 474 Y C 1.762 177.437 175.900 -0.374 0.000 1.137 474 Y CA 1.640 59.576 58.100 -0.273 0.000 1.163 474 Y CB -0.440 37.811 38.460 -0.348 0.000 0.988 474 Y HN 0.162 nan 8.280 nan 0.000 0.518 475 L N 0.645 121.397 121.223 -0.785 0.000 2.265 475 L HA -0.193 4.154 4.340 0.011 0.000 0.215 475 L C 2.650 179.228 176.870 -0.487 0.000 1.117 475 L CA 1.560 55.909 54.840 -0.818 0.000 0.782 475 L CB -0.773 40.995 42.059 -0.485 0.000 0.914 475 L HN 0.496 nan 8.230 nan 0.000 0.441 476 S N -0.647 114.858 115.700 -0.326 0.000 2.481 476 S HA -0.077 4.399 4.470 0.011 0.000 0.231 476 S C 1.895 176.381 174.600 -0.190 0.000 0.996 476 S CA 0.256 58.338 58.200 -0.196 0.000 0.942 476 S CB -0.142 62.988 63.200 -0.116 0.000 0.768 476 S HN 0.422 nan 8.310 nan 0.000 0.520 477 R N 0.319 120.667 120.500 -0.252 0.000 2.280 477 R HA 0.340 4.686 4.340 0.011 0.000 0.195 477 R C 1.310 177.479 176.300 -0.218 0.000 0.935 477 R CA 0.213 56.194 56.100 -0.198 0.000 1.033 477 R CB -0.225 29.971 30.300 -0.173 0.000 0.964 477 R HN 0.438 nan 8.270 nan 0.000 0.489 478 L N 0.525 121.569 121.223 -0.299 0.000 2.591 478 L HA 0.147 4.493 4.340 0.011 0.000 0.228 478 L C 0.795 177.562 176.870 -0.172 0.000 1.133 478 L CA 0.057 54.733 54.840 -0.274 0.000 0.880 478 L CB -0.517 41.308 42.059 -0.391 0.000 1.033 478 L HN 0.255 nan 8.230 nan 0.000 0.450 479 G N 0.111 108.826 108.800 -0.143 0.000 2.880 479 G HA2 -0.227 3.739 3.960 0.011 0.000 0.617 479 G HA3 -0.227 3.739 3.960 0.011 0.000 0.617 479 G C -0.032 174.817 174.900 -0.085 0.000 1.493 479 G CA -0.562 44.480 45.100 -0.097 0.000 0.916 479 G HN -0.068 nan 8.290 nan 0.000 0.553 480 V N 0.000 119.877 119.914 -0.062 0.000 2.409 480 V HA 0.000 4.126 4.120 0.011 0.000 0.244 480 V CA 0.000 62.270 62.300 -0.049 0.000 1.235 480 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 480 V HN 0.000 nan 8.190 nan 0.000 0.556