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 2qcf_1_A DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KXHEFLIFEN RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 0.000 176.301 176.300 0.001 0.000 1.140 223 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 223 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 224 E N 3.127 123.319 120.200 -0.014 0.000 2.290 224 E HA 0.534 4.881 4.350 -0.006 0.000 0.277 224 E C -1.078 175.507 176.600 -0.026 0.000 1.035 224 E CA 0.055 56.444 56.400 -0.017 0.000 0.873 224 E CB 1.136 30.806 29.700 -0.049 0.000 1.029 224 E HN 0.340 nan 8.360 nan 0.000 0.419 225 L N 1.877 123.102 121.223 0.003 0.000 2.360 225 L HA 0.246 4.582 4.340 -0.006 0.000 0.271 225 L C 0.969 177.842 176.870 0.005 0.000 1.057 225 L CA -0.737 54.111 54.840 0.012 0.000 0.803 225 L CB 1.349 43.435 42.059 0.046 0.000 1.207 225 L HN 0.485 nan 8.230 nan 0.000 0.445 226 S N 0.587 116.294 115.700 0.012 0.000 2.589 226 S HA 0.130 4.596 4.470 -0.006 0.000 0.265 226 S C 1.030 175.711 174.600 0.135 0.000 1.342 226 S CA -0.242 57.987 58.200 0.049 0.000 1.005 226 S CB 0.262 63.519 63.200 0.094 0.000 0.909 226 S HN 0.467 nan 8.310 nan 0.000 0.555 227 F N 1.017 121.095 119.950 0.212 0.000 2.126 227 F HA -0.001 4.522 4.527 -0.005 0.000 0.299 227 F C 2.771 178.630 175.800 0.099 0.000 1.096 227 F CA 0.876 58.931 58.000 0.092 0.000 1.255 227 F CB -0.880 38.125 39.000 0.009 0.000 0.997 227 F HN 0.815 nan 8.300 nan 0.000 0.479 228 G N -0.312 108.672 108.800 0.306 0.000 2.422 228 G HA2 -0.197 3.760 3.960 -0.006 0.000 0.218 228 G HA3 -0.197 3.760 3.960 -0.006 0.000 0.218 228 G C 1.791 176.773 174.900 0.138 0.000 1.146 228 G CA 0.785 46.003 45.100 0.197 0.000 0.769 228 G HN 0.439 nan 8.290 nan 0.000 0.547 229 A N 0.721 123.617 122.820 0.127 0.000 1.929 229 A HA 0.106 4.422 4.320 -0.006 0.000 0.216 229 A C 2.408 180.044 177.584 0.087 0.000 1.176 229 A CA 1.305 53.395 52.037 0.089 0.000 0.628 229 A CB -0.312 18.729 19.000 0.068 0.000 0.816 229 A HN 0.331 nan 8.150 nan 0.000 0.444 230 R N -0.236 120.334 120.500 0.117 0.000 2.127 230 R HA -0.097 4.240 4.340 -0.006 0.000 0.238 230 R C 2.270 178.616 176.300 0.076 0.000 1.134 230 R CA 1.094 57.258 56.100 0.105 0.000 0.975 230 R CB -0.468 29.927 30.300 0.158 0.000 0.865 230 R HN 0.497 nan 8.270 nan 0.000 0.447 231 A N 1.165 124.038 122.820 0.088 0.000 2.076 231 A HA -0.174 4.143 4.320 -0.006 0.000 0.220 231 A C 1.455 179.061 177.584 0.037 0.000 1.160 231 A CA 1.317 53.389 52.037 0.057 0.000 0.653 231 A CB -0.152 18.889 19.000 0.069 0.000 0.801 231 A HN 0.352 nan 8.150 nan 0.000 0.455 232 E N -0.792 119.432 120.200 0.040 0.000 2.481 232 E HA 0.228 4.575 4.350 -0.006 0.000 0.198 232 E C -0.398 176.213 176.600 0.017 0.000 1.027 232 E CA -0.464 55.953 56.400 0.027 0.000 0.900 232 E CB 0.110 29.829 29.700 0.032 0.000 0.993 232 E HN 0.535 nan 8.360 nan 0.000 0.482 233 L N 2.039 123.272 121.223 0.016 0.000 2.514 233 L HA -0.015 4.321 4.340 -0.006 0.000 0.280 233 L C -1.385 175.482 176.870 -0.005 0.000 1.223 233 L CA -1.046 53.799 54.840 0.008 0.000 0.864 233 L CB 0.230 42.292 42.059 0.005 0.000 1.118 233 L HN -0.144 nan 8.230 nan 0.000 0.494 234 P HA -0.177 nan 4.420 nan 0.000 0.216 234 P C 0.845 178.132 177.300 -0.020 0.000 1.154 234 P CA 1.601 64.696 63.100 -0.008 0.000 0.865 234 P CB 0.128 31.828 31.700 0.000 0.000 0.789 235 R N -1.697 118.786 120.500 -0.028 0.000 2.334 235 R HA 0.164 4.500 4.340 -0.006 0.000 0.220 235 R C 0.569 176.819 176.300 -0.084 0.000 0.917 235 R CA -0.547 55.525 56.100 -0.046 0.000 1.073 235 R CB -0.462 29.816 30.300 -0.037 0.000 1.056 235 R HN 0.199 nan 8.270 nan 0.000 0.506 236 I N 1.393 121.919 120.570 -0.073 0.000 2.752 236 I HA -0.118 4.048 4.170 -0.006 0.000 0.287 236 I C 0.611 176.695 176.117 -0.055 0.000 1.188 236 I CA 0.025 61.276 61.300 -0.081 0.000 1.427 236 I CB 0.206 38.179 38.000 -0.045 0.000 1.365 236 I HN 0.106 nan 8.210 nan 0.000 0.585 237 H N 8.630 127.610 119.070 -0.149 0.000 2.582 237 H HA 0.221 4.773 4.556 -0.006 0.000 0.345 237 H C -1.977 173.311 175.328 -0.066 0.000 1.104 237 H CA -1.678 54.308 56.048 -0.104 0.000 1.390 237 H CB 1.472 31.152 29.762 -0.136 0.000 1.461 237 H HN 0.426 nan 8.280 nan 0.000 0.551 238 P HA -0.171 nan 4.420 nan 0.000 0.216 238 P C 1.621 178.990 177.300 0.115 0.000 1.150 238 P CA 0.844 63.919 63.100 -0.042 0.000 0.837 238 P CB 0.350 31.996 31.700 -0.090 0.000 0.786 239 V N -0.015 120.104 119.914 0.341 0.000 2.379 239 V HA -0.202 3.914 4.120 -0.006 0.000 0.245 239 V C 2.480 178.614 176.094 0.067 0.000 1.044 239 V CA 2.060 64.471 62.300 0.185 0.000 1.036 239 V CB -1.709 30.200 31.823 0.144 0.000 0.664 239 V HN 0.095 nan 8.190 nan 0.000 0.453 240 A N 0.962 123.815 122.820 0.055 0.000 1.908 240 A HA -0.231 4.086 4.320 -0.006 0.000 0.218 240 A C 2.563 180.140 177.584 -0.012 0.000 1.181 240 A CA 2.440 54.455 52.037 -0.036 0.000 0.627 240 A CB -0.781 18.171 19.000 -0.080 0.000 0.818 240 A HN 0.686 nan 8.150 nan 0.000 0.445 241 S N -0.122 115.587 115.700 0.016 0.000 2.368 241 S HA -0.194 4.273 4.470 -0.006 0.000 0.224 241 S C 1.956 176.565 174.600 0.016 0.000 1.029 241 S CA 1.517 59.725 58.200 0.014 0.000 0.988 241 S CB -0.379 62.828 63.200 0.012 0.000 0.838 241 S HN 0.623 nan 8.310 nan 0.000 0.462 242 K N 0.581 120.993 120.400 0.020 0.000 2.057 242 K HA -0.080 4.236 4.320 -0.006 0.000 0.207 242 K C 2.189 178.792 176.600 0.006 0.000 1.049 242 K CA 1.387 57.684 56.287 0.017 0.000 0.931 242 K CB -0.362 32.152 32.500 0.024 0.000 0.714 242 K HN 0.365 nan 8.250 nan 0.000 0.440 243 L N 1.499 122.717 121.223 -0.009 0.000 1.994 243 L HA -0.131 4.206 4.340 -0.006 0.000 0.208 243 L C 1.993 178.826 176.870 -0.061 0.000 1.071 243 L CA 1.564 56.383 54.840 -0.035 0.000 0.745 243 L CB -0.469 41.550 42.059 -0.065 0.000 0.892 243 L HN 0.226 nan 8.230 nan 0.000 0.431 244 L N -0.824 120.365 121.223 -0.056 0.000 2.083 244 L HA -0.209 4.128 4.340 -0.006 0.000 0.209 244 L C 2.797 179.688 176.870 0.035 0.000 1.083 244 L CA 1.283 56.098 54.840 -0.042 0.000 0.752 244 L CB -0.493 41.582 42.059 0.026 0.000 0.899 244 L HN 0.256 nan 8.230 nan 0.000 0.433 245 R N 0.050 120.574 120.500 0.040 0.000 2.081 245 R HA -0.171 4.166 4.340 -0.006 0.000 0.235 245 R C 2.255 178.584 176.300 0.048 0.000 1.131 245 R CA 1.683 57.819 56.100 0.059 0.000 0.960 245 R CB -0.524 29.802 30.300 0.043 0.000 0.856 245 R HN 0.334 nan 8.270 nan 0.000 0.436 246 L N -1.800 119.436 121.223 0.021 0.000 2.217 246 L HA 0.041 4.377 4.340 -0.006 0.000 0.211 246 L C 2.098 178.967 176.870 -0.003 0.000 1.107 246 L CA 1.423 56.272 54.840 0.014 0.000 0.783 246 L CB -0.553 41.518 42.059 0.019 0.000 0.919 246 L HN -0.011 nan 8.230 nan 0.000 0.442 247 M N -0.244 119.343 119.600 -0.022 0.000 2.065 247 M HA -0.227 4.249 4.480 -0.006 0.000 0.259 247 M C 2.582 178.931 176.300 0.082 0.000 1.069 247 M CA 2.265 57.543 55.300 -0.037 0.000 1.110 247 M CB -0.493 31.968 32.600 -0.232 0.000 1.328 247 M HN 0.487 nan 8.290 nan 0.000 0.405 248 Q N 0.578 120.508 119.800 0.218 0.000 2.079 248 Q HA -0.209 4.128 4.340 -0.006 0.000 0.200 248 Q C 2.033 178.108 176.000 0.125 0.000 0.974 248 Q CA 1.514 57.524 55.803 0.344 0.000 0.840 248 Q CB -0.004 28.956 28.738 0.370 0.000 0.898 248 Q HN 0.396 nan 8.270 nan 0.000 0.430 249 K N 0.375 120.810 120.400 0.059 0.000 2.057 249 K HA -0.165 4.152 4.320 -0.006 0.000 0.207 249 K C 1.420 177.985 176.600 -0.058 0.000 1.049 249 K CA 1.530 57.826 56.287 0.015 0.000 0.931 249 K CB 0.123 32.633 32.500 0.018 0.000 0.714 249 K HN 0.054 nan 8.250 nan 0.000 0.440 250 K N 0.367 120.701 120.400 -0.111 0.000 2.393 250 K HA 0.038 4.355 4.320 -0.006 0.000 0.193 250 K C -0.611 175.768 176.600 -0.369 0.000 1.026 250 K CA 0.249 56.437 56.287 -0.166 0.000 1.064 250 K CB 0.504 32.945 32.500 -0.099 0.000 0.833 250 K HN 0.194 nan 8.250 nan 0.000 0.521 251 E N 1.080 120.882 120.200 -0.664 0.000 2.252 251 E HA -0.197 4.149 4.350 -0.006 0.000 0.218 251 E C -0.652 175.209 176.600 -1.231 0.000 1.253 251 E CA 0.520 55.924 56.400 -1.660 0.000 0.705 251 E CB -1.477 27.453 29.700 -1.283 0.000 1.172 251 E HN 0.145 nan 8.360 nan 0.000 0.369 252 T N 0.698 114.869 114.554 -0.639 0.000 2.971 252 T HA 0.415 4.762 4.350 -0.006 0.000 0.304 252 T C -0.586 174.175 174.700 0.102 0.000 1.038 252 T CA -0.622 61.408 62.100 -0.116 0.000 1.007 252 T CB 0.798 69.611 68.868 -0.092 0.000 1.055 252 T HN 0.269 nan 8.240 nan 0.000 0.451 253 N N 4.604 123.450 118.700 0.244 0.000 2.433 253 N HA 0.198 4.935 4.740 -0.006 0.000 0.270 253 N C -0.672 174.897 175.510 0.098 0.000 1.354 253 N CA -0.504 52.616 53.050 0.117 0.000 0.889 253 N CB 0.228 38.810 38.487 0.157 0.000 1.285 253 N HN 0.403 nan 8.380 nan 0.000 0.503 254 L N 0.653 121.922 121.223 0.077 0.000 2.282 254 L HA 0.509 4.846 4.340 -0.006 0.000 0.288 254 L C -0.793 176.080 176.870 0.005 0.000 1.033 254 L CA -0.869 54.003 54.840 0.054 0.000 0.807 254 L CB 1.275 43.372 42.059 0.063 0.000 1.209 254 L HN 0.284 nan 8.230 nan 0.000 0.423 255 C N 6.756 126.058 119.300 0.003 0.000 2.264 255 C HA 0.551 5.008 4.460 -0.006 0.000 0.324 255 C C -0.111 174.846 174.990 -0.055 0.000 1.267 255 C CA -1.049 57.963 59.018 -0.009 0.000 1.618 255 C CB -0.159 27.613 27.740 0.054 0.000 2.278 255 C HN 0.862 nan 8.230 nan 0.000 0.499 256 L N 6.036 127.195 121.223 -0.107 0.000 2.360 256 L HA 0.355 4.691 4.340 -0.006 0.000 0.276 256 L C 0.538 177.334 176.870 -0.123 0.000 1.121 256 L CA 0.944 55.704 54.840 -0.133 0.000 0.845 256 L CB 1.214 43.167 42.059 -0.177 0.000 1.143 256 L HN 0.752 nan 8.230 nan 0.000 0.452 257 S N 4.670 120.300 115.700 -0.117 0.000 2.473 257 S HA 0.576 5.042 4.470 -0.006 0.000 0.312 257 S C 0.346 174.885 174.600 -0.101 0.000 1.087 257 S CA -0.411 57.717 58.200 -0.120 0.000 1.077 257 S CB -0.108 63.037 63.200 -0.092 0.000 1.065 257 S HN 0.871 nan 8.310 nan 0.000 0.510 258 A N 4.582 127.336 122.820 -0.108 0.000 3.056 258 A HA 0.265 4.581 4.320 -0.006 0.000 0.274 258 A C -0.087 177.470 177.584 -0.045 0.000 1.661 258 A CA -0.498 51.491 52.037 -0.079 0.000 1.363 258 A CB -0.266 18.683 19.000 -0.085 0.000 1.139 258 A HN 0.716 nan 8.150 nan 0.000 0.598 259 D N 1.912 122.299 120.400 -0.021 0.000 2.619 259 D HA 0.296 4.933 4.640 -0.006 0.000 0.224 259 D C 0.204 176.507 176.300 0.006 0.000 1.133 259 D CA 0.425 54.437 54.000 0.021 0.000 1.017 259 D CB 0.528 41.356 40.800 0.046 0.000 1.077 259 D HN 0.390 nan 8.370 nan 0.000 0.503 260 V N -1.993 117.922 119.914 0.000 0.000 3.074 260 V HA 0.549 4.666 4.120 -0.006 0.000 0.314 260 V C 0.827 176.924 176.094 0.005 0.000 1.117 260 V CA -0.738 61.560 62.300 -0.002 0.000 1.014 260 V CB 2.152 33.968 31.823 -0.011 0.000 1.057 260 V HN 0.005 nan 8.190 nan 0.000 0.438 261 S N 1.283 116.987 115.700 0.006 0.000 2.503 261 S HA 0.351 4.818 4.470 -0.006 0.000 0.215 261 S C 0.158 174.769 174.600 0.019 0.000 1.003 261 S CA 0.247 58.456 58.200 0.014 0.000 0.910 261 S CB -0.003 63.204 63.200 0.012 0.000 0.790 261 S HN 0.651 nan 8.310 nan 0.000 0.514 262 L N 1.363 122.592 121.223 0.009 0.000 2.313 262 L HA 0.677 5.013 4.340 -0.006 0.000 0.283 262 L C 0.861 177.729 176.870 -0.002 0.000 1.013 262 L CA -0.388 54.456 54.840 0.006 0.000 0.816 262 L CB 0.890 42.950 42.059 0.002 0.000 1.236 262 L HN 0.030 nan 8.230 nan 0.000 0.419 263 A N 4.995 127.812 122.820 -0.006 0.000 1.908 263 A HA -0.200 4.116 4.320 -0.006 0.000 0.218 263 A C 2.225 179.795 177.584 -0.024 0.000 1.181 263 A CA 1.981 54.004 52.037 -0.024 0.000 0.627 263 A CB -0.497 18.476 19.000 -0.044 0.000 0.818 263 A HN 0.915 nan 8.150 nan 0.000 0.445 264 R N -0.272 120.218 120.500 -0.017 0.000 2.081 264 R HA -0.179 4.158 4.340 -0.006 0.000 0.235 264 R C 2.161 178.454 176.300 -0.011 0.000 1.131 264 R CA 1.843 57.935 56.100 -0.014 0.000 0.960 264 R CB -0.305 29.989 30.300 -0.011 0.000 0.856 264 R HN 0.707 nan 8.270 nan 0.000 0.436 265 E N 0.144 120.337 120.200 -0.010 0.000 2.072 265 E HA -0.205 4.142 4.350 -0.006 0.000 0.191 265 E C 1.979 178.569 176.600 -0.016 0.000 0.985 265 E CA 1.065 57.458 56.400 -0.012 0.000 0.801 265 E CB -0.082 29.612 29.700 -0.011 0.000 0.750 265 E HN 0.287 nan 8.360 nan 0.000 0.452 266 L N 1.054 122.266 121.223 -0.018 0.000 1.990 266 L HA -0.225 4.111 4.340 -0.006 0.000 0.213 266 L C 2.119 178.982 176.870 -0.011 0.000 1.072 266 L CA 1.785 56.612 54.840 -0.022 0.000 0.755 266 L CB -0.528 41.515 42.059 -0.027 0.000 0.889 266 L HN 0.227 nan 8.230 nan 0.000 0.432 267 L N -1.214 120.006 121.223 -0.005 0.000 2.093 267 L HA -0.196 4.140 4.340 -0.006 0.000 0.208 267 L C 2.656 179.541 176.870 0.026 0.000 1.085 267 L CA 1.284 56.134 54.840 0.016 0.000 0.755 267 L CB -0.583 41.478 42.059 0.003 0.000 0.904 267 L HN 0.406 nan 8.230 nan 0.000 0.435 268 Q N -0.124 119.682 119.800 0.009 0.000 2.119 268 Q HA -0.163 4.174 4.340 -0.006 0.000 0.201 268 Q C 2.386 178.383 176.000 -0.004 0.000 0.972 268 Q CA 1.197 57.005 55.803 0.008 0.000 0.847 268 Q CB -0.072 28.666 28.738 -0.000 0.000 0.903 268 Q HN 0.507 nan 8.270 nan 0.000 0.433 269 L N 0.026 121.238 121.223 -0.019 0.000 2.027 269 L HA -0.179 4.158 4.340 -0.006 0.000 0.206 269 L C 2.518 179.351 176.870 -0.062 0.000 1.074 269 L CA 0.979 55.792 54.840 -0.045 0.000 0.745 269 L CB -0.585 41.440 42.059 -0.056 0.000 0.898 269 L HN 0.213 nan 8.230 nan 0.000 0.433 270 A N -0.237 122.566 122.820 -0.029 0.000 1.908 270 A HA -0.298 4.019 4.320 -0.006 0.000 0.218 270 A C 1.985 179.627 177.584 0.097 0.000 1.181 270 A CA 2.252 54.290 52.037 0.002 0.000 0.627 270 A CB -0.613 18.477 19.000 0.151 0.000 0.818 270 A HN 0.436 nan 8.150 nan 0.000 0.445 271 D N -0.396 120.072 120.400 0.114 0.000 2.084 271 D HA 0.010 4.646 4.640 -0.006 0.000 0.196 271 D C 2.112 178.370 176.300 -0.070 0.000 0.985 271 D CA 1.685 55.782 54.000 0.160 0.000 0.826 271 D CB -0.289 40.607 40.800 0.161 0.000 0.978 271 D HN 0.304 nan 8.370 nan 0.000 0.456 272 A N -0.385 122.399 122.820 -0.062 0.000 1.930 272 A HA -0.037 4.279 4.320 -0.006 0.000 0.217 272 A C 1.995 179.489 177.584 -0.151 0.000 1.175 272 A CA 0.949 52.930 52.037 -0.094 0.000 0.627 272 A CB -0.395 18.574 19.000 -0.051 0.000 0.815 272 A HN 0.311 nan 8.150 nan 0.000 0.443 273 L N -0.640 120.487 121.223 -0.159 0.000 2.585 273 L HA 0.214 4.551 4.340 -0.006 0.000 0.226 273 L C 2.442 179.178 176.870 -0.224 0.000 1.113 273 L CA 0.885 55.624 54.840 -0.169 0.000 0.876 273 L CB -0.676 41.292 42.059 -0.152 0.000 1.072 273 L HN 0.348 nan 8.230 nan 0.000 0.468 274 G N 1.139 109.771 108.800 -0.279 0.000 2.513 274 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.219 274 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.219 274 G C -0.602 174.266 174.900 -0.054 0.000 1.160 274 G CA 0.842 45.860 45.100 -0.137 0.000 0.767 274 G HN 0.296 nan 8.290 nan 0.000 0.571 275 P HA 0.019 nan 4.420 nan 0.000 0.222 275 P C 1.816 179.088 177.300 -0.048 0.000 1.147 275 P CA 1.283 64.351 63.100 -0.054 0.000 0.790 275 P CB 0.106 31.757 31.700 -0.082 0.000 0.780 276 S N -0.880 114.773 115.700 -0.078 0.000 2.548 276 S HA 0.140 4.607 4.470 -0.006 0.000 0.215 276 S C 1.032 175.597 174.600 -0.059 0.000 0.976 276 S CA -0.115 58.046 58.200 -0.066 0.000 0.908 276 S CB -0.523 62.641 63.200 -0.060 0.000 0.781 276 S HN 0.190 nan 8.310 nan 0.000 0.519 277 I N -1.634 118.895 120.570 -0.068 0.000 2.797 277 I HA 0.474 4.641 4.170 -0.006 0.000 0.307 277 I C 0.974 177.089 176.117 -0.002 0.000 1.033 277 I CA -1.226 60.029 61.300 -0.075 0.000 1.071 277 I CB 1.668 39.548 38.000 -0.200 0.000 1.255 277 I HN 0.108 nan 8.210 nan 0.000 0.445 278 C N 2.698 122.001 119.300 0.005 0.000 2.780 278 C HA 0.544 5.000 4.460 -0.006 0.000 0.267 278 C C 0.425 175.483 174.990 0.113 0.000 1.266 278 C CA -0.296 58.751 59.018 0.050 0.000 1.709 278 C CB -0.559 27.170 27.740 -0.019 0.000 1.975 278 C HN 0.867 nan 8.230 nan 0.000 0.582 279 M N 0.571 120.208 119.600 0.061 0.000 2.490 279 M HA 0.507 4.984 4.480 -0.006 0.000 0.286 279 M C -2.496 173.779 176.300 -0.041 0.000 1.185 279 M CA -0.551 54.814 55.300 0.108 0.000 0.912 279 M CB 1.994 34.657 32.600 0.104 0.000 1.744 279 M HN 0.256 nan 8.290 nan 0.000 0.494 280 L N 3.913 125.142 121.223 0.010 0.000 2.349 280 L HA 0.593 4.930 4.340 -0.006 0.000 0.278 280 L C -1.205 175.678 176.870 0.022 0.000 0.996 280 L CA -0.401 54.376 54.840 -0.104 0.000 0.825 280 L CB 1.437 43.347 42.059 -0.248 0.000 1.243 280 L HN 0.738 nan 8.230 nan 0.000 0.412 281 K N 3.326 123.682 120.400 -0.074 0.000 2.211 281 K HA 0.494 4.811 4.320 -0.006 0.000 0.275 281 K C -0.555 175.881 176.600 -0.273 0.000 1.024 281 K CA -0.415 55.729 56.287 -0.238 0.000 0.887 281 K CB 1.136 33.411 32.500 -0.375 0.000 1.084 281 K HN 0.703 nan 8.250 nan 0.000 0.463 282 T N 0.326 114.708 114.554 -0.285 0.000 2.945 282 T HA 0.343 4.690 4.350 -0.006 0.000 0.286 282 T C -0.381 174.090 174.700 -0.381 0.000 1.025 282 T CA -0.837 61.137 62.100 -0.209 0.000 1.039 282 T CB 1.170 70.030 68.868 -0.013 0.000 1.068 282 T HN 0.525 nan 8.240 nan 0.000 0.497 283 H N 2.283 121.268 119.070 -0.142 0.000 2.675 283 H HA 0.303 4.855 4.556 -0.006 0.000 0.258 283 H C 1.229 176.446 175.328 -0.184 0.000 1.271 283 H CA -0.485 55.464 56.048 -0.166 0.000 1.462 283 H CB 1.194 30.870 29.762 -0.143 0.000 1.467 283 H HN 0.623 nan 8.280 nan 0.000 0.501 284 V N -0.348 119.472 119.914 -0.157 0.000 3.141 284 V HA -0.125 3.992 4.120 -0.006 0.000 0.265 284 V C 1.533 177.338 176.094 -0.482 0.000 1.126 284 V CA 1.407 63.513 62.300 -0.323 0.000 1.141 284 V CB -0.173 31.368 31.823 -0.470 0.000 0.743 284 V HN 0.477 nan 8.190 nan 0.000 0.492 285 D N 0.491 120.643 120.400 -0.413 0.000 2.363 285 D HA -0.042 4.595 4.640 -0.006 0.000 0.226 285 D C 1.535 177.831 176.300 -0.008 0.000 1.020 285 D CA 0.597 54.520 54.000 -0.128 0.000 0.892 285 D CB -0.252 40.547 40.800 -0.002 0.000 0.900 285 D HN 0.570 nan 8.370 nan 0.000 0.531 286 I N -0.521 120.033 120.570 -0.027 0.000 3.968 286 I HA 0.071 4.238 4.170 -0.006 0.000 0.328 286 I C 0.437 176.572 176.117 0.030 0.000 1.290 286 I CA -0.449 60.849 61.300 -0.003 0.000 1.163 286 I CB 0.366 38.352 38.000 -0.025 0.000 1.024 286 I HN -0.068 nan 8.210 nan 0.000 0.413 287 L N 2.239 123.491 121.223 0.049 0.000 2.369 287 L HA 0.181 4.517 4.340 -0.006 0.000 0.279 287 L C 1.164 178.109 176.870 0.126 0.000 1.108 287 L CA 0.473 55.365 54.840 0.086 0.000 0.852 287 L CB 0.110 42.241 42.059 0.120 0.000 1.169 287 L HN 0.032 nan 8.230 nan 0.000 0.452 288 N N 2.060 120.812 118.700 0.086 0.000 2.223 288 N HA -0.122 4.614 4.740 -0.006 0.000 0.185 288 N C 0.174 175.747 175.510 0.105 0.000 1.016 288 N CA 1.313 54.414 53.050 0.085 0.000 0.863 288 N CB -0.035 38.483 38.487 0.051 0.000 0.983 288 N HN 0.751 nan 8.380 nan 0.000 0.429 289 D N -1.003 119.457 120.400 0.100 0.000 2.772 289 D HA 0.009 4.646 4.640 -0.006 0.000 0.272 289 D C -0.168 176.182 176.300 0.083 0.000 1.314 289 D CA -0.774 53.273 54.000 0.078 0.000 0.835 289 D CB -1.233 39.584 40.800 0.029 0.000 1.080 289 D HN 0.008 nan 8.370 nan 0.000 0.482 290 F N 2.770 122.747 119.950 0.045 0.000 2.623 290 F HA 0.280 4.803 4.527 -0.007 0.000 0.383 290 F C 0.414 176.247 175.800 0.055 0.000 1.077 290 F CA 0.496 58.528 58.000 0.055 0.000 1.268 290 F CB 0.610 39.718 39.000 0.179 0.000 1.053 290 F HN 0.113 nan 8.300 nan 0.000 0.571 291 T N 3.535 117.489 114.554 -1.000 0.000 2.841 291 T HA 0.377 4.724 4.350 -0.006 0.000 0.296 291 T C 0.593 174.570 174.700 -1.205 0.000 1.166 291 T CA -0.954 60.619 62.100 -0.879 0.000 1.007 291 T CB 1.147 69.817 68.868 -0.330 0.000 1.253 291 T HN 0.634 nan 8.240 nan 0.000 0.511 292 L N 0.292 121.175 121.223 -0.567 0.000 2.201 292 L HA 0.042 4.378 4.340 -0.006 0.000 0.212 292 L C 2.312 179.030 176.870 -0.253 0.000 1.105 292 L CA 1.464 56.126 54.840 -0.297 0.000 0.775 292 L CB -0.458 41.611 42.059 0.017 0.000 0.913 292 L HN 0.821 nan 8.230 nan 0.000 0.440 293 D N -0.472 119.790 120.400 -0.230 0.000 2.178 293 D HA -0.144 4.493 4.640 -0.006 0.000 0.202 293 D C 2.143 178.324 176.300 -0.199 0.000 0.974 293 D CA 0.716 54.617 54.000 -0.165 0.000 0.841 293 D CB 0.260 40.985 40.800 -0.124 0.000 0.953 293 D HN 0.004 nan 8.370 nan 0.000 0.478 294 V N 0.506 120.245 119.914 -0.291 0.000 2.332 294 V HA -0.259 3.857 4.120 -0.006 0.000 0.248 294 V C 2.403 178.335 176.094 -0.269 0.000 1.055 294 V CA 1.252 63.394 62.300 -0.262 0.000 1.038 294 V CB -0.412 31.227 31.823 -0.307 0.000 0.651 294 V HN 0.356 nan 8.190 nan 0.000 0.450 295 M N -0.261 119.108 119.600 -0.384 0.000 2.159 295 M HA -0.156 4.321 4.480 -0.006 0.000 0.263 295 M C 2.176 178.376 176.300 -0.166 0.000 1.063 295 M CA 1.636 56.698 55.300 -0.397 0.000 1.110 295 M CB -1.183 31.001 32.600 -0.693 0.000 1.374 295 M HN 0.377 nan 8.290 nan 0.000 0.411 296 K N 0.489 120.819 120.400 -0.116 0.000 2.026 296 K HA -0.181 4.135 4.320 -0.006 0.000 0.208 296 K C 1.703 178.272 176.600 -0.050 0.000 1.048 296 K CA 1.276 57.534 56.287 -0.049 0.000 0.929 296 K CB 0.092 32.566 32.500 -0.045 0.000 0.713 296 K HN 0.218 nan 8.250 nan 0.000 0.439 297 E N 0.918 121.076 120.200 -0.070 0.000 2.110 297 E HA -0.187 4.160 4.350 -0.006 0.000 0.193 297 E C 2.042 178.625 176.600 -0.027 0.000 0.988 297 E CA 0.692 57.063 56.400 -0.049 0.000 0.804 297 E CB -0.240 29.428 29.700 -0.053 0.000 0.745 297 E HN 0.256 nan 8.360 nan 0.000 0.458 298 L N 1.045 122.246 121.223 -0.035 0.000 2.056 298 L HA -0.100 4.237 4.340 -0.006 0.000 0.207 298 L C 2.217 179.102 176.870 0.025 0.000 1.078 298 L CA 1.255 56.109 54.840 0.024 0.000 0.749 298 L CB -0.408 41.650 42.059 -0.003 0.000 0.901 298 L HN 0.021 nan 8.230 nan 0.000 0.433 299 I N -0.996 119.576 120.570 0.003 0.000 2.264 299 I HA -0.337 3.829 4.170 -0.006 0.000 0.248 299 I C 2.198 178.269 176.117 -0.077 0.000 1.111 299 I CA 1.723 63.014 61.300 -0.015 0.000 1.382 299 I CB -0.674 37.345 38.000 0.032 0.000 1.060 299 I HN 0.278 nan 8.210 nan 0.000 0.418 300 T N 1.198 115.716 114.554 -0.061 0.000 2.720 300 T HA -0.140 4.207 4.350 -0.006 0.000 0.268 300 T C 1.907 176.529 174.700 -0.130 0.000 1.037 300 T CA 1.299 63.349 62.100 -0.084 0.000 1.144 300 T CB -0.272 68.560 68.868 -0.060 0.000 0.864 300 T HN 0.261 nan 8.240 nan 0.000 0.444 301 L N 0.578 121.749 121.223 -0.086 0.000 2.093 301 L HA -0.018 4.319 4.340 -0.006 0.000 0.208 301 L C 3.035 179.728 176.870 -0.296 0.000 1.085 301 L CA 1.046 55.855 54.840 -0.053 0.000 0.755 301 L CB -0.650 41.531 42.059 0.204 0.000 0.904 301 L HN 0.228 nan 8.230 nan 0.000 0.435 302 A N -0.082 122.393 122.820 -0.575 0.000 1.902 302 A HA -0.124 4.193 4.320 -0.006 0.000 0.217 302 A C 1.500 178.683 177.584 -0.667 0.000 1.181 302 A CA 1.042 52.301 52.037 -1.297 0.000 0.623 302 A CB -0.258 18.286 19.000 -0.760 0.000 0.818 302 A HN 0.259 nan 8.150 nan 0.000 0.443 306 E N 0.434 120.624 120.200 -0.017 0.000 2.807 306 E HA -0.156 4.191 4.350 -0.006 0.000 0.169 306 E C -1.031 175.631 176.600 0.104 0.000 1.548 306 E CA 0.811 57.201 56.400 -0.017 0.000 0.697 306 E CB -1.719 27.994 29.700 0.023 0.000 1.106 306 E HN 0.351 nan 8.360 nan 0.000 0.382 307 F N -1.557 118.425 119.950 0.054 0.000 2.626 307 F HA 0.713 5.237 4.527 -0.005 0.000 0.311 307 F C -0.878 174.954 175.800 0.052 0.000 1.088 307 F CA -1.661 56.365 58.000 0.043 0.000 0.949 307 F CB 0.685 39.713 39.000 0.047 0.000 1.322 307 F HN -0.102 nan 8.300 nan 0.000 0.461 308 L N 2.553 123.957 121.223 0.302 0.000 2.399 308 L HA 0.484 4.821 4.340 -0.006 0.000 0.266 308 L C -0.150 176.941 176.870 0.370 0.000 1.114 308 L CA -0.333 54.644 54.840 0.228 0.000 0.804 308 L CB 1.041 43.183 42.059 0.137 0.000 1.146 308 L HN 0.581 nan 8.230 nan 0.000 0.451 309 I N 2.661 123.418 120.570 0.311 0.000 2.336 309 I HA 0.240 4.406 4.170 -0.006 0.000 0.292 309 I C -1.002 175.331 176.117 0.360 0.000 0.991 309 I CA -0.373 61.148 61.300 0.368 0.000 1.227 309 I CB 1.169 39.413 38.000 0.407 0.000 1.366 309 I HN 0.313 nan 8.210 nan 0.000 0.466 310 F N 6.965 126.996 119.950 0.135 0.000 2.445 310 F HA 0.447 4.970 4.527 -0.006 0.000 0.348 310 F C -0.200 175.625 175.800 0.042 0.000 1.125 310 F CA -1.508 56.522 58.000 0.049 0.000 0.983 310 F CB 1.121 40.118 39.000 -0.006 0.000 1.198 310 F HN 0.391 nan 8.300 nan 0.000 0.436 311 E N 4.189 124.473 120.200 0.140 0.000 2.152 311 E HA 0.155 4.502 4.350 -0.006 0.000 0.285 311 E C -0.672 175.732 176.600 -0.326 0.000 1.043 311 E CA 0.014 56.354 56.400 -0.100 0.000 0.839 311 E CB 0.374 30.076 29.700 0.004 0.000 1.069 311 E HN 0.483 nan 8.360 nan 0.000 0.399 312 N N 4.055 122.350 118.700 -0.676 0.000 3.245 312 N HA 0.038 4.775 4.740 -0.006 0.000 0.296 312 N C 0.500 175.850 175.510 -0.267 0.000 1.254 312 N CA -0.062 52.599 53.050 -0.648 0.000 1.190 312 N CB -0.031 37.867 38.487 -0.983 0.000 1.460 312 N HN 0.406 nan 8.380 nan 0.000 0.538 313 R N 1.664 121.999 120.500 -0.275 0.000 2.161 313 R HA 0.124 4.461 4.340 -0.006 0.000 0.213 313 R C -0.066 175.995 176.300 -0.399 0.000 1.055 313 R CA 0.829 56.684 56.100 -0.409 0.000 0.996 313 R CB -0.104 29.707 30.300 -0.815 0.000 0.901 313 R HN 0.297 nan 8.270 nan 0.000 0.456 314 K N 0.425 120.655 120.400 -0.285 0.000 3.244 314 K HA -0.186 4.130 4.320 -0.006 0.000 0.270 314 K C -0.990 175.547 176.600 -0.105 0.000 1.016 314 K CA 0.451 56.620 56.287 -0.197 0.000 0.754 314 K CB -2.120 30.295 32.500 -0.141 0.000 1.326 314 K HN 0.087 nan 8.250 nan 0.000 0.465 315 F N 0.745 120.687 119.950 -0.014 0.000 2.629 315 F HA 0.008 4.534 4.527 -0.003 0.000 0.377 315 F C 1.352 177.190 175.800 0.063 0.000 1.101 315 F CA 1.008 59.015 58.000 0.012 0.000 1.301 315 F CB 0.596 39.569 39.000 -0.045 0.000 1.062 315 F HN 0.351 nan 8.300 nan 0.000 0.583 316 A N 1.939 124.917 122.820 0.264 0.000 3.066 316 A HA 0.326 4.642 4.320 -0.006 0.000 0.194 316 A C -0.677 176.996 177.584 0.148 0.000 0.972 316 A CA -0.396 51.772 52.037 0.218 0.000 1.183 316 A CB -0.308 18.850 19.000 0.264 0.000 1.269 316 A HN 0.620 nan 8.150 nan 0.000 0.567 317 D N -0.392 120.088 120.400 0.133 0.000 2.867 317 D HA 0.476 5.112 4.640 -0.006 0.000 0.308 317 D C 0.217 176.555 176.300 0.064 0.000 1.202 317 D CA -0.310 53.743 54.000 0.089 0.000 1.035 317 D CB 1.238 42.092 40.800 0.090 0.000 1.427 317 D HN 0.511 nan 8.370 nan 0.000 0.570 318 I N -0.971 119.626 120.570 0.046 0.000 2.836 318 I HA 0.365 4.532 4.170 -0.006 0.000 0.285 318 I C 1.441 177.567 176.117 0.016 0.000 1.174 318 I CA -0.102 61.214 61.300 0.026 0.000 1.405 318 I CB 0.677 38.690 38.000 0.022 0.000 1.385 318 I HN 0.373 nan 8.210 nan 0.000 0.594 319 G N 3.523 112.322 108.800 -0.002 0.000 2.469 319 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.220 319 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.220 319 G C 1.324 176.213 174.900 -0.018 0.000 1.136 319 G CA 1.060 46.147 45.100 -0.021 0.000 0.759 319 G HN 0.938 nan 8.290 nan 0.000 0.562 320 N N -0.042 118.655 118.700 -0.005 0.000 2.223 320 N HA -0.112 4.625 4.740 -0.006 0.000 0.185 320 N C 2.045 177.559 175.510 0.008 0.000 1.016 320 N CA 1.668 54.717 53.050 -0.002 0.000 0.863 320 N CB -0.041 38.447 38.487 0.002 0.000 0.983 320 N HN 0.252 nan 8.380 nan 0.000 0.429 321 T N 0.759 115.326 114.554 0.021 0.000 2.809 321 T HA -0.070 4.277 4.350 -0.006 0.000 0.260 321 T C 2.056 176.789 174.700 0.055 0.000 1.039 321 T CA 1.392 63.517 62.100 0.043 0.000 1.141 321 T CB -0.267 68.635 68.868 0.057 0.000 0.869 321 T HN 0.313 nan 8.240 nan 0.000 0.437 322 V N 0.804 120.739 119.914 0.035 0.000 2.490 322 V HA -0.063 4.054 4.120 -0.006 0.000 0.250 322 V C 2.283 178.323 176.094 -0.090 0.000 1.061 322 V CA 1.761 64.058 62.300 -0.005 0.000 1.064 322 V CB -0.816 30.961 31.823 -0.076 0.000 0.670 322 V HN 0.337 nan 8.190 nan 0.000 0.461 323 K N 0.839 121.208 120.400 -0.053 0.000 2.032 323 K HA -0.234 4.082 4.320 -0.006 0.000 0.209 323 K C 2.283 178.890 176.600 0.012 0.000 1.048 323 K CA 2.211 58.480 56.287 -0.030 0.000 0.927 323 K CB -0.190 32.289 32.500 -0.035 0.000 0.712 323 K HN 0.573 nan 8.250 nan 0.000 0.441 324 K N 0.159 120.576 120.400 0.029 0.000 2.057 324 K HA -0.129 4.188 4.320 -0.006 0.000 0.206 324 K C 2.295 178.957 176.600 0.104 0.000 1.050 324 K CA 1.540 57.856 56.287 0.049 0.000 0.935 324 K CB -0.022 32.504 32.500 0.044 0.000 0.715 324 K HN 0.252 nan 8.250 nan 0.000 0.439 325 Q N -0.538 119.358 119.800 0.161 0.000 2.224 325 Q HA -0.176 4.161 4.340 -0.006 0.000 0.203 325 Q C 1.749 178.004 176.000 0.425 0.000 0.970 325 Q CA 1.191 57.172 55.803 0.297 0.000 0.865 325 Q CB -0.071 28.916 28.738 0.416 0.000 0.922 325 Q HN 0.330 nan 8.270 nan 0.000 0.445 326 Y N 1.118 121.462 120.300 0.073 0.000 2.243 326 Y HA -0.069 4.479 4.550 -0.003 0.000 0.293 326 Y C 1.952 177.868 175.900 0.026 0.000 1.124 326 Y CA 1.297 59.400 58.100 0.005 0.000 1.159 326 Y CB 0.089 38.301 38.460 -0.414 0.000 1.008 326 Y HN 0.042 nan 8.280 nan 0.000 0.527 327 E N -0.491 119.708 120.200 -0.002 0.000 2.140 327 E HA 0.132 4.479 4.350 -0.006 0.000 0.191 327 E C 1.253 177.857 176.600 0.008 0.000 0.973 327 E CA 0.590 56.929 56.400 -0.102 0.000 0.829 327 E CB -0.122 29.515 29.700 -0.104 0.000 0.781 327 E HN 0.453 nan 8.360 nan 0.000 0.466 328 G N -0.677 108.160 108.800 0.063 0.000 3.008 328 G HA2 0.503 4.460 3.960 -0.006 0.000 0.181 328 G HA3 0.503 4.460 3.960 -0.006 0.000 0.181 328 G C 0.260 175.211 174.900 0.085 0.000 1.309 328 G CA -0.170 44.968 45.100 0.064 0.000 1.009 328 G HN 0.467 nan 8.290 nan 0.000 0.584 329 G N -0.813 108.014 108.800 0.044 0.000 2.692 329 G HA2 -0.151 3.806 3.960 -0.006 0.000 0.248 329 G HA3 -0.151 3.806 3.960 -0.006 0.000 0.248 329 G C 1.108 176.002 174.900 -0.010 0.000 1.340 329 G CA 0.799 45.897 45.100 -0.003 0.000 0.896 329 G HN 1.619 nan 8.290 nan 0.000 0.570 330 I N -3.482 117.004 120.570 -0.140 0.000 2.761 330 I HA 0.234 4.401 4.170 -0.006 0.000 0.261 330 I C 2.235 178.395 176.117 0.072 0.000 1.198 330 I CA 1.410 62.659 61.300 -0.084 0.000 1.482 330 I CB -0.287 37.593 38.000 -0.199 0.000 1.100 330 I HN 0.260 nan 8.210 nan 0.000 0.445 331 F N 1.762 121.763 119.950 0.085 0.000 2.416 331 F HA 0.220 4.743 4.527 -0.007 0.000 0.296 331 F C 1.089 177.155 175.800 0.444 0.000 1.099 331 F CA -0.357 57.711 58.000 0.113 0.000 1.427 331 F CB -0.591 38.396 39.000 -0.022 0.000 1.079 331 F HN -0.008 nan 8.300 nan 0.000 0.536 332 K N 0.507 121.163 120.400 0.426 0.000 3.278 332 K HA -0.246 4.070 4.320 -0.006 0.000 0.270 332 K C 0.997 177.684 176.600 0.146 0.000 0.955 332 K CA 0.120 56.577 56.287 0.283 0.000 0.723 332 K CB -1.837 30.840 32.500 0.294 0.000 1.382 332 K HN 0.347 nan 8.250 nan 0.000 0.461 333 I N 0.166 120.772 120.570 0.060 0.000 2.208 333 I HA -0.336 3.831 4.170 -0.006 0.000 0.245 333 I C 2.515 178.248 176.117 -0.638 0.000 1.097 333 I CA 1.810 62.845 61.300 -0.441 0.000 1.363 333 I CB -0.265 37.731 38.000 -0.007 0.000 1.051 333 I HN 0.581 nan 8.210 nan 0.000 0.413 334 A N -0.241 122.359 122.820 -0.366 0.000 2.070 334 A HA -0.175 4.141 4.320 -0.006 0.000 0.220 334 A C 2.408 179.819 177.584 -0.289 0.000 1.159 334 A CA 1.931 53.674 52.037 -0.489 0.000 0.656 334 A CB -0.567 17.882 19.000 -0.918 0.000 0.800 334 A HN 0.405 nan 8.150 nan 0.000 0.453 335 S N -1.228 114.347 115.700 -0.209 0.000 2.453 335 S HA -0.081 4.386 4.470 -0.006 0.000 0.231 335 S C 1.383 176.048 174.600 0.108 0.000 1.005 335 S CA 1.086 59.280 58.200 -0.009 0.000 0.949 335 S CB -0.328 62.949 63.200 0.127 0.000 0.774 335 S HN 1.022 nan 8.310 nan 0.000 0.510 336 W N -0.239 121.128 121.300 0.111 0.000 2.661 336 W HA 0.602 5.260 4.660 -0.004 0.000 0.288 336 W C -0.017 176.581 176.519 0.132 0.000 1.014 336 W CA -0.225 57.188 57.345 0.113 0.000 1.396 336 W CB -0.071 29.464 29.460 0.124 0.000 0.963 336 W HN 0.087 nan 8.180 nan 0.000 0.584 337 A N 2.812 125.511 122.820 -0.201 0.000 2.276 337 A HA 0.247 4.563 4.320 -0.006 0.000 0.300 337 A C 0.980 178.616 177.584 0.087 0.000 1.235 337 A CA -0.109 51.909 52.037 -0.033 0.000 0.867 337 A CB 0.469 19.279 19.000 -0.317 0.000 1.137 337 A HN 0.138 nan 8.150 nan 0.000 0.527 338 D N 1.695 122.187 120.400 0.152 0.000 2.144 338 D HA -0.051 4.586 4.640 -0.006 0.000 0.199 338 D C 0.284 176.633 176.300 0.082 0.000 0.984 338 D CA 1.482 55.553 54.000 0.118 0.000 0.834 338 D CB 0.135 41.001 40.800 0.109 0.000 0.955 338 D HN 0.497 nan 8.370 nan 0.000 0.465 339 L N 0.422 121.699 121.223 0.090 0.000 2.381 339 L HA 0.398 4.735 4.340 -0.006 0.000 0.268 339 L C -0.201 176.759 176.870 0.150 0.000 0.997 339 L CA -0.915 53.922 54.840 -0.005 0.000 0.818 339 L CB 2.683 44.622 42.059 -0.200 0.000 1.310 339 L HN -0.213 nan 8.230 nan 0.000 0.416 340 V N -1.142 118.800 119.914 0.046 0.000 3.158 340 V HA 0.758 4.874 4.120 -0.006 0.000 0.311 340 V C -1.190 174.938 176.094 0.057 0.000 1.181 340 V CA -0.698 61.702 62.300 0.166 0.000 1.054 340 V CB 2.076 33.989 31.823 0.151 0.000 1.085 340 V HN 0.901 nan 8.190 nan 0.000 0.446 341 N N 0.306 119.112 118.700 0.177 0.000 2.509 341 N HA 0.890 5.627 4.740 -0.006 0.000 0.280 341 N C -0.843 174.710 175.510 0.073 0.000 1.306 341 N CA -0.239 52.846 53.050 0.058 0.000 0.782 341 N CB 2.090 40.655 38.487 0.131 0.000 1.493 341 N HN 1.522 nan 8.380 nan 0.000 0.498 342 A N -0.324 122.496 122.820 0.000 0.000 2.520 342 A HA 0.489 4.805 4.320 -0.006 0.000 0.298 342 A C -1.280 176.302 177.584 -0.002 0.000 1.051 342 A CA -0.703 51.362 52.037 0.047 0.000 0.690 342 A CB 0.910 19.954 19.000 0.074 0.000 1.281 342 A HN 0.727 nan 8.150 nan 0.000 0.402 343 H N 1.143 120.279 119.070 0.110 0.000 2.629 343 H HA 0.269 4.821 4.556 -0.006 0.000 0.357 343 H C 1.387 176.769 175.328 0.088 0.000 1.121 343 H CA 0.917 57.041 56.048 0.127 0.000 1.406 343 H CB 1.781 31.626 29.762 0.138 0.000 1.456 343 H HN 0.641 nan 8.280 nan 0.000 0.579 344 V N 0.873 120.921 119.914 0.224 0.000 3.650 344 V HA -0.010 4.106 4.120 -0.006 0.000 0.271 344 V C 2.041 178.112 176.094 -0.038 0.000 1.281 344 V CA 0.374 62.686 62.300 0.021 0.000 1.120 344 V CB -0.427 31.331 31.823 -0.110 0.000 0.856 344 V HN 0.460 nan 8.190 nan 0.000 0.443 345 V N 2.288 122.253 119.914 0.085 0.000 2.380 345 V HA -0.126 3.990 4.120 -0.006 0.000 0.251 345 V C 0.477 176.597 176.094 0.042 0.000 1.063 345 V CA 3.008 65.363 62.300 0.091 0.000 1.055 345 V CB -1.021 30.914 31.823 0.186 0.000 0.657 345 V HN 0.621 nan 8.190 nan 0.000 0.455 346 P HA 0.243 nan 4.420 nan 0.000 0.237 346 P C 0.627 177.931 177.300 0.007 0.000 1.178 346 P CA 1.240 64.359 63.100 0.031 0.000 0.766 346 P CB -0.391 31.334 31.700 0.043 0.000 0.876 347 G N -0.270 108.521 108.800 -0.014 0.000 2.710 347 G HA2 -0.169 3.787 3.960 -0.006 0.000 0.668 347 G HA3 -0.169 3.787 3.960 -0.006 0.000 0.668 347 G C 0.859 175.739 174.900 -0.033 0.000 1.320 347 G CA -0.083 45.003 45.100 -0.024 0.000 0.860 347 G HN 0.170 nan 8.290 nan 0.000 0.538 348 S N -0.681 114.999 115.700 -0.033 0.000 2.507 348 S HA 0.154 4.621 4.470 -0.006 0.000 0.235 348 S C 2.479 177.016 174.600 -0.104 0.000 0.988 348 S CA 1.535 59.685 58.200 -0.084 0.000 0.944 348 S CB -0.155 63.038 63.200 -0.012 0.000 0.762 348 S HN 2.180 nan 8.310 nan 0.000 0.526 349 G N 1.379 110.152 108.800 -0.046 0.000 2.462 349 G HA2 -0.162 3.795 3.960 -0.006 0.000 0.220 349 G HA3 -0.162 3.795 3.960 -0.006 0.000 0.220 349 G C 1.362 176.230 174.900 -0.054 0.000 1.121 349 G CA 0.758 45.834 45.100 -0.041 0.000 0.758 349 G HN 0.479 nan 8.290 nan 0.000 0.559 350 V N 0.387 120.273 119.914 -0.047 0.000 2.343 350 V HA -0.169 3.948 4.120 -0.006 0.000 0.247 350 V C 2.947 178.997 176.094 -0.074 0.000 1.051 350 V CA 2.046 64.324 62.300 -0.036 0.000 1.036 350 V CB -0.181 31.649 31.823 0.012 0.000 0.654 350 V HN 0.224 nan 8.190 nan 0.000 0.451 351 V N -0.059 119.783 119.914 -0.119 0.000 2.358 351 V HA -0.238 3.879 4.120 -0.006 0.000 0.246 351 V C 2.452 178.468 176.094 -0.131 0.000 1.047 351 V CA 2.406 64.628 62.300 -0.131 0.000 1.035 351 V CB -0.784 30.843 31.823 -0.326 0.000 0.658 351 V HN 0.540 nan 8.190 nan 0.000 0.452 352 K N 0.568 120.873 120.400 -0.158 0.000 2.057 352 K HA -0.104 4.212 4.320 -0.006 0.000 0.207 352 K C 2.263 178.802 176.600 -0.102 0.000 1.049 352 K CA 1.564 57.796 56.287 -0.091 0.000 0.931 352 K CB -0.712 31.766 32.500 -0.037 0.000 0.714 352 K HN 0.537 nan 8.250 nan 0.000 0.440 353 G N 1.302 110.045 108.800 -0.094 0.000 2.404 353 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.215 353 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.215 353 G C 1.494 176.317 174.900 -0.129 0.000 1.174 353 G CA 0.550 45.593 45.100 -0.094 0.000 0.780 353 G HN 0.078 nan 8.290 nan 0.000 0.537 354 L N 0.005 121.132 121.223 -0.160 0.000 2.042 354 L HA -0.160 4.177 4.340 -0.006 0.000 0.210 354 L C 2.991 179.669 176.870 -0.320 0.000 1.076 354 L CA 1.627 56.360 54.840 -0.178 0.000 0.749 354 L CB -0.439 41.514 42.059 -0.177 0.000 0.893 354 L HN 0.326 nan 8.230 nan 0.000 0.432 355 Q N 0.217 119.681 119.800 -0.561 0.000 2.226 355 Q HA -0.279 4.057 4.340 -0.006 0.000 0.204 355 Q C 2.062 177.778 176.000 -0.474 0.000 0.975 355 Q CA 1.604 56.849 55.803 -0.929 0.000 0.866 355 Q CB 0.009 28.430 28.738 -0.529 0.000 0.915 355 Q HN 0.480 nan 8.270 nan 0.000 0.440 356 E N -0.822 119.220 120.200 -0.264 0.000 2.118 356 E HA -0.187 4.160 4.350 -0.006 0.000 0.195 356 E C 1.629 178.131 176.600 -0.164 0.000 0.992 356 E CA 1.463 57.763 56.400 -0.167 0.000 0.804 356 E CB 0.238 29.872 29.700 -0.110 0.000 0.741 356 E HN 0.277 nan 8.360 nan 0.000 0.458 357 V N -0.632 119.179 119.914 -0.172 0.000 2.575 357 V HA 0.041 4.157 4.120 -0.006 0.000 0.242 357 V C 2.197 178.159 176.094 -0.220 0.000 1.045 357 V CA 1.399 63.582 62.300 -0.195 0.000 1.065 357 V CB 0.160 31.838 31.823 -0.242 0.000 0.717 357 V HN 0.422 nan 8.190 nan 0.000 0.467 358 G N -0.174 108.512 108.800 -0.189 0.000 2.430 358 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.216 358 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.216 358 G C 1.524 176.383 174.900 -0.070 0.000 1.146 358 G CA 0.801 45.883 45.100 -0.029 0.000 0.793 358 G HN 0.380 nan 8.290 nan 0.000 0.537 359 L N 1.597 122.658 121.223 -0.270 0.000 2.056 359 L HA 0.133 4.470 4.340 -0.006 0.000 0.207 359 L C -0.138 176.652 176.870 -0.132 0.000 1.078 359 L CA 1.563 56.317 54.840 -0.144 0.000 0.749 359 L CB -0.897 41.056 42.059 -0.176 0.000 0.901 359 L HN 0.052 nan 8.230 nan 0.000 0.433 360 P HA -0.127 nan 4.420 nan 0.000 0.220 360 P C 1.642 179.009 177.300 0.111 0.000 1.148 360 P CA 1.378 64.465 63.100 -0.023 0.000 0.803 360 P CB -0.021 31.658 31.700 -0.035 0.000 0.782 361 L N -2.737 118.533 121.223 0.078 0.000 2.611 361 L HA 0.127 4.464 4.340 -0.006 0.000 0.229 361 L C 0.034 177.066 176.870 0.269 0.000 1.137 361 L CA 0.021 54.945 54.840 0.140 0.000 0.901 361 L CB -1.139 40.923 42.059 0.005 0.000 1.098 361 L HN 0.107 nan 8.230 nan 0.000 0.456 362 H N -0.738 118.375 119.070 0.071 0.000 2.839 362 H HA -0.126 4.425 4.556 -0.009 0.000 0.298 362 H C 0.217 175.665 175.328 0.199 0.000 1.224 362 H CA 0.202 56.318 56.048 0.114 0.000 1.144 362 H CB -1.190 28.606 29.762 0.056 0.000 1.372 362 H HN 0.188 nan 8.280 nan 0.000 0.408 363 R N -0.015 120.686 120.500 0.334 0.000 2.607 363 R HA 0.796 5.133 4.340 -0.006 0.000 0.261 363 R C 1.081 177.558 176.300 0.295 0.000 1.051 363 R CA -0.089 56.206 56.100 0.325 0.000 1.110 363 R CB 1.068 31.602 30.300 0.391 0.000 1.158 363 R HN 0.288 nan 8.270 nan 0.000 0.543 364 G N -1.086 107.694 108.800 -0.033 0.000 2.600 364 G HA2 0.529 4.485 3.960 -0.006 0.000 0.303 364 G HA3 0.529 4.485 3.960 -0.006 0.000 0.303 364 G C -1.331 173.133 174.900 -0.727 0.000 1.253 364 G CA -0.313 44.463 45.100 -0.540 0.000 0.974 364 G HN 0.564 nan 8.290 nan 0.000 0.483 365 C N 0.341 119.016 119.300 -1.042 0.000 2.712 365 C HA 0.815 5.272 4.460 -0.006 0.000 0.308 365 C C -0.695 173.937 174.990 -0.596 0.000 1.201 365 C CA -0.714 57.806 59.018 -0.829 0.000 1.554 365 C CB 0.351 27.397 27.740 -1.156 0.000 2.117 365 C HN 0.634 nan 8.230 nan 0.000 0.480 366 L N 5.092 126.041 121.223 -0.456 0.000 2.329 366 L HA 0.607 4.944 4.340 -0.006 0.000 0.279 366 L C -0.550 176.168 176.870 -0.253 0.000 1.014 366 L CA -0.486 54.113 54.840 -0.400 0.000 0.814 366 L CB 1.377 43.176 42.059 -0.434 0.000 1.257 366 L HN 0.491 nan 8.230 nan 0.000 0.424 367 L N 3.881 124.967 121.223 -0.228 0.000 2.309 367 L HA 0.487 4.824 4.340 -0.006 0.000 0.282 367 L C -0.246 176.693 176.870 0.115 0.000 1.036 367 L CA -0.631 54.183 54.840 -0.044 0.000 0.806 367 L CB 1.986 44.042 42.059 -0.005 0.000 1.220 367 L HN 0.492 nan 8.230 nan 0.000 0.429 368 I N 2.657 123.295 120.570 0.115 0.000 2.294 368 I HA 0.105 4.272 4.170 -0.006 0.000 0.295 368 I C 1.029 177.318 176.117 0.287 0.000 1.098 368 I CA 0.182 61.582 61.300 0.167 0.000 1.277 368 I CB 1.295 39.327 38.000 0.054 0.000 1.434 368 I HN 0.789 nan 8.210 nan 0.000 0.498 369 A N 5.553 128.537 122.820 0.274 0.000 2.044 369 A HA 0.208 4.525 4.320 -0.006 0.000 0.213 369 A C 0.702 178.401 177.584 0.192 0.000 1.169 369 A CA 0.699 52.870 52.037 0.223 0.000 0.724 369 A CB 0.204 19.241 19.000 0.061 0.000 0.840 369 A HN 0.677 nan 8.150 nan 0.000 0.463 370 E N -1.411 118.877 120.200 0.147 0.000 2.413 370 E HA 0.623 4.970 4.350 -0.006 0.000 0.277 370 E C -1.391 175.262 176.600 0.089 0.000 0.958 370 E CA -0.536 55.917 56.400 0.088 0.000 0.779 370 E CB 1.928 31.657 29.700 0.048 0.000 1.278 370 E HN 0.250 nan 8.360 nan 0.000 0.456 371 M N 0.735 120.364 119.600 0.049 0.000 2.662 371 M HA 0.238 4.715 4.480 -0.006 0.000 0.310 371 M C 0.690 176.999 176.300 0.014 0.000 1.204 371 M CA -0.634 54.694 55.300 0.047 0.000 0.891 371 M CB 2.051 34.678 32.600 0.046 0.000 1.732 371 M HN 0.632 nan 8.290 nan 0.000 0.467 372 S N -1.028 114.676 115.700 0.006 0.000 2.558 372 S HA 0.069 4.535 4.470 -0.006 0.000 0.217 372 S C 0.539 175.103 174.600 -0.059 0.000 0.975 372 S CA -0.175 58.010 58.200 -0.024 0.000 0.912 372 S CB -0.434 62.748 63.200 -0.029 0.000 0.776 372 S HN 0.696 nan 8.310 nan 0.000 0.526 373 S N 2.156 117.826 115.700 -0.051 0.000 2.654 373 S HA 0.522 4.988 4.470 -0.006 0.000 0.283 373 S C 0.108 174.672 174.600 -0.059 0.000 1.180 373 S CA -0.521 57.639 58.200 -0.067 0.000 1.021 373 S CB 0.715 63.882 63.200 -0.054 0.000 1.018 373 S HN 0.452 nan 8.310 nan 0.000 0.532 374 T N -1.220 113.296 114.554 -0.062 0.000 2.853 374 T HA 0.490 4.837 4.350 -0.006 0.000 0.298 374 T C 1.355 176.025 174.700 -0.049 0.000 0.978 374 T CA -0.016 62.053 62.100 -0.052 0.000 1.152 374 T CB -0.040 68.799 68.868 -0.047 0.000 0.914 374 T HN 2.034 nan 8.240 nan 0.000 0.539 375 G N 1.978 110.749 108.800 -0.048 0.000 2.176 375 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.253 375 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.253 375 G C 0.322 175.181 174.900 -0.068 0.000 0.979 375 G CA 0.142 45.211 45.100 -0.052 0.000 0.641 375 G HN 1.357 nan 8.290 nan 0.000 0.530 376 S N -0.310 115.347 115.700 -0.070 0.000 2.573 376 S HA 0.267 4.733 4.470 -0.006 0.000 0.297 376 S C 1.622 176.147 174.600 -0.126 0.000 1.280 376 S CA 0.417 58.560 58.200 -0.094 0.000 1.061 376 S CB 0.226 63.382 63.200 -0.073 0.000 0.812 376 S HN 0.567 nan 8.310 nan 0.000 0.500 377 L N 3.849 124.954 121.223 -0.198 0.000 2.607 377 L HA 0.280 4.617 4.340 -0.006 0.000 0.228 377 L C 1.376 177.991 176.870 -0.425 0.000 1.123 377 L CA -0.034 54.656 54.840 -0.251 0.000 0.890 377 L CB -0.335 41.573 42.059 -0.253 0.000 1.103 377 L HN 0.745 nan 8.230 nan 0.000 0.468 378 A N 1.267 123.835 122.820 -0.420 0.000 3.056 378 A HA 0.440 4.757 4.320 -0.006 0.000 0.274 378 A C 0.481 178.020 177.584 -0.074 0.000 1.661 378 A CA -0.024 51.759 52.037 -0.423 0.000 1.363 378 A CB -0.877 18.008 19.000 -0.192 0.000 1.139 378 A HN 0.326 nan 8.150 nan 0.000 0.598 379 T N -2.979 111.558 114.554 -0.027 0.000 2.841 379 T HA 0.773 5.120 4.350 -0.006 0.000 0.296 379 T C 0.775 175.513 174.700 0.064 0.000 1.166 379 T CA 0.147 62.257 62.100 0.016 0.000 1.007 379 T CB 1.155 70.012 68.868 -0.018 0.000 1.253 379 T HN 2.015 nan 8.240 nan 0.000 0.511 380 G N 1.525 110.348 108.800 0.038 0.000 2.622 380 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.307 380 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.307 380 G C 0.498 175.432 174.900 0.056 0.000 1.226 380 G CA 0.896 46.017 45.100 0.036 0.000 0.997 380 G HN 0.836 nan 8.290 nan 0.000 0.551 381 D N -0.617 119.820 120.400 0.061 0.000 2.218 381 D HA -0.018 4.618 4.640 -0.006 0.000 0.204 381 D C 1.831 178.177 176.300 0.077 0.000 0.976 381 D CA 1.627 55.658 54.000 0.052 0.000 0.853 381 D CB -0.189 40.635 40.800 0.041 0.000 0.939 381 D HN 0.471 nan 8.370 nan 0.000 0.481 382 Y N 1.460 121.758 120.300 -0.003 0.000 2.163 382 Y HA -0.233 4.314 4.550 -0.005 0.000 0.288 382 Y C 2.328 178.232 175.900 0.006 0.000 1.136 382 Y CA 1.779 59.883 58.100 0.006 0.000 1.147 382 Y CB -0.218 38.246 38.460 0.007 0.000 0.987 382 Y HN -0.115 nan 8.280 nan 0.000 0.509 383 T N 0.696 115.395 114.554 0.242 0.000 2.684 383 T HA -0.192 4.154 4.350 -0.006 0.000 0.267 383 T C 1.836 176.534 174.700 -0.005 0.000 1.036 383 T CA 1.794 63.963 62.100 0.116 0.000 1.148 383 T CB -0.264 68.640 68.868 0.059 0.000 0.863 383 T HN 0.337 nan 8.240 nan 0.000 0.436 384 R N 0.943 121.438 120.500 -0.009 0.000 2.105 384 R HA 0.009 4.346 4.340 -0.006 0.000 0.239 384 R C 2.812 179.085 176.300 -0.045 0.000 1.135 384 R CA 1.264 57.341 56.100 -0.038 0.000 0.967 384 R CB -0.477 29.809 30.300 -0.022 0.000 0.861 384 R HN 0.379 nan 8.270 nan 0.000 0.442 385 A N 1.188 123.971 122.820 -0.061 0.000 1.933 385 A HA -0.089 4.228 4.320 -0.006 0.000 0.218 385 A C 2.353 179.891 177.584 -0.077 0.000 1.175 385 A CA 1.587 53.572 52.037 -0.087 0.000 0.628 385 A CB -0.501 18.406 19.000 -0.155 0.000 0.814 385 A HN 0.395 nan 8.150 nan 0.000 0.444 386 A N -0.546 122.227 122.820 -0.079 0.000 1.898 386 A HA 0.019 4.335 4.320 -0.006 0.000 0.216 386 A C 2.218 179.884 177.584 0.135 0.000 1.181 386 A CA 1.729 53.780 52.037 0.024 0.000 0.620 386 A CB -0.866 18.185 19.000 0.084 0.000 0.819 386 A HN 0.365 nan 8.150 nan 0.000 0.442 387 V N -0.045 119.882 119.914 0.022 0.000 2.295 387 V HA -0.269 3.847 4.120 -0.006 0.000 0.246 387 V C 2.635 178.743 176.094 0.024 0.000 1.049 387 V CA 2.267 64.566 62.300 -0.001 0.000 1.024 387 V CB -0.825 30.881 31.823 -0.195 0.000 0.648 387 V HN 0.525 nan 8.190 nan 0.000 0.447 388 R N -0.679 119.821 120.500 0.000 0.000 2.091 388 R HA -0.182 4.154 4.340 -0.006 0.000 0.238 388 R C 2.366 178.696 176.300 0.051 0.000 1.136 388 R CA 2.033 58.139 56.100 0.011 0.000 0.959 388 R CB -0.407 29.895 30.300 0.004 0.000 0.856 388 R HN 0.455 nan 8.270 nan 0.000 0.437 389 M N 0.179 119.821 119.600 0.070 0.000 2.159 389 M HA -0.155 4.321 4.480 -0.006 0.000 0.263 389 M C 2.179 178.591 176.300 0.186 0.000 1.063 389 M CA 1.834 57.217 55.300 0.140 0.000 1.110 389 M CB -0.063 32.571 32.600 0.058 0.000 1.374 389 M HN 0.260 nan 8.290 nan 0.000 0.411 390 A N 0.826 123.691 122.820 0.075 0.000 1.858 390 A HA -0.246 4.070 4.320 -0.006 0.000 0.216 390 A C 1.903 179.489 177.584 0.004 0.000 1.190 390 A CA 2.004 54.018 52.037 -0.039 0.000 0.617 390 A CB -1.035 17.776 19.000 -0.316 0.000 0.827 390 A HN 0.774 nan 8.150 nan 0.000 0.443 391 E N 0.064 120.216 120.200 -0.080 0.000 2.204 391 E HA -0.197 4.149 4.350 -0.006 0.000 0.194 391 E C 1.357 178.014 176.600 0.095 0.000 0.989 391 E CA 1.343 57.746 56.400 0.006 0.000 0.824 391 E CB -0.288 29.389 29.700 -0.039 0.000 0.756 391 E HN 0.734 nan 8.360 nan 0.000 0.477 392 E N -0.480 119.747 120.200 0.045 0.000 2.478 392 E HA -0.014 4.332 4.350 -0.006 0.000 0.194 392 E C -0.048 176.352 176.600 -0.333 0.000 1.045 392 E CA 0.280 56.622 56.400 -0.096 0.000 0.868 392 E CB 0.213 29.849 29.700 -0.106 0.000 0.885 392 E HN 0.467 nan 8.360 nan 0.000 0.505 393 H N -1.072 118.053 119.070 0.091 0.000 2.676 393 H HA 0.090 4.642 4.556 -0.007 0.000 0.238 393 H C 1.049 176.465 175.328 0.147 0.000 1.276 393 H CA -0.099 56.014 56.048 0.108 0.000 0.983 393 H CB 0.596 30.417 29.762 0.098 0.000 2.000 393 H HN 0.027 nan 8.280 nan 0.000 0.584 394 S N -0.773 115.054 115.700 0.212 0.000 2.555 394 S HA -0.166 4.301 4.470 -0.006 0.000 0.230 394 S C 1.776 176.483 174.600 0.178 0.000 0.978 394 S CA 0.940 59.269 58.200 0.215 0.000 0.934 394 S CB 0.259 63.582 63.200 0.205 0.000 0.766 394 S HN 0.573 nan 8.310 nan 0.000 0.533 395 E N -0.357 119.958 120.200 0.192 0.000 2.268 395 E HA -0.058 4.288 4.350 -0.006 0.000 0.195 395 E C 1.242 178.087 176.600 0.408 0.000 0.995 395 E CA 0.988 57.520 56.400 0.219 0.000 0.836 395 E CB -0.039 29.744 29.700 0.138 0.000 0.763 395 E HN 0.676 nan 8.360 nan 0.000 0.491 396 F N -0.824 119.205 119.950 0.131 0.000 2.658 396 F HA 0.244 4.771 4.527 -0.000 0.000 0.293 396 F C -0.099 175.609 175.800 -0.152 0.000 0.986 396 F CA -0.218 57.795 58.000 0.021 0.000 1.182 396 F CB 0.829 39.847 39.000 0.030 0.000 0.965 396 F HN -0.305 nan 8.300 nan 0.000 0.659 397 V N 3.494 123.325 119.914 -0.139 0.000 2.455 397 V HA 0.175 4.292 4.120 -0.006 0.000 0.273 397 V C 1.117 177.078 176.094 -0.222 0.000 1.045 397 V CA 0.378 62.512 62.300 -0.277 0.000 0.976 397 V CB 0.844 32.603 31.823 -0.107 0.000 0.993 397 V HN 0.219 nan 8.190 nan 0.000 0.475 398 V N 2.104 121.778 119.914 -0.400 0.000 3.578 398 V HA 0.817 4.933 4.120 -0.006 0.000 0.290 398 V C 0.656 176.587 176.094 -0.271 0.000 1.376 398 V CA 0.902 62.976 62.300 -0.376 0.000 1.083 398 V CB -0.080 31.457 31.823 -0.476 0.000 0.911 398 V HN 1.051 nan 8.190 nan 0.000 0.433 399 G N -0.119 108.460 108.800 -0.368 0.000 2.336 399 G HA2 0.445 4.402 3.960 -0.006 0.000 0.286 399 G HA3 0.445 4.402 3.960 -0.006 0.000 0.286 399 G C -1.813 172.537 174.900 -0.916 0.000 1.269 399 G CA -0.531 44.238 45.100 -0.552 0.000 0.873 399 G HN 0.169 nan 8.290 nan 0.000 0.494 400 F N -0.379 119.488 119.950 -0.138 0.000 2.588 400 F HA 0.679 5.203 4.527 -0.004 0.000 0.314 400 F C 0.057 175.835 175.800 -0.037 0.000 1.069 400 F CA -1.083 56.874 58.000 -0.072 0.000 0.931 400 F CB 2.008 41.014 39.000 0.009 0.000 1.260 400 F HN 0.186 nan 8.300 nan 0.000 0.465 401 I N 2.517 123.197 120.570 0.184 0.000 2.352 401 I HA 0.426 4.593 4.170 -0.006 0.000 0.290 401 I C 0.024 176.269 176.117 0.214 0.000 1.036 401 I CA 0.108 61.510 61.300 0.170 0.000 1.336 401 I CB 0.412 38.490 38.000 0.131 0.000 1.407 401 I HN 0.734 nan 8.210 nan 0.000 0.497 402 S N 3.294 119.109 115.700 0.192 0.000 2.615 402 S HA 0.578 5.045 4.470 -0.006 0.000 0.269 402 S C 0.268 174.929 174.600 0.102 0.000 1.161 402 S CA -0.294 57.992 58.200 0.143 0.000 0.817 402 S CB 1.436 64.724 63.200 0.146 0.000 1.131 402 S HN 0.622 nan 8.310 nan 0.000 0.467 403 G N -0.245 108.588 108.800 0.055 0.000 2.986 403 G HA2 0.515 4.472 3.960 -0.006 0.000 0.213 403 G HA3 0.515 4.472 3.960 -0.006 0.000 0.213 403 G C 0.037 174.948 174.900 0.019 0.000 1.156 403 G CA 0.125 45.250 45.100 0.042 0.000 0.763 403 G HN 0.831 nan 8.290 nan 0.000 0.547 404 S N -1.575 114.115 115.700 -0.017 0.000 2.615 404 S HA 0.425 4.892 4.470 -0.006 0.000 0.269 404 S C -0.731 173.728 174.600 -0.235 0.000 1.161 404 S CA -0.900 57.249 58.200 -0.083 0.000 0.817 404 S CB 1.883 65.035 63.200 -0.080 0.000 1.131 404 S HN 0.295 nan 8.310 nan 0.000 0.467 405 R N 1.352 121.629 120.500 -0.373 0.000 2.480 405 R HA 0.198 4.535 4.340 -0.006 0.000 0.303 405 R C 0.763 176.788 176.300 -0.459 0.000 0.985 405 R CA 0.289 55.925 56.100 -0.774 0.000 1.051 405 R CB 0.005 30.051 30.300 -0.423 0.000 0.935 405 R HN 0.576 nan 8.270 nan 0.000 0.410 406 V N 0.226 119.889 119.914 -0.420 0.000 3.484 406 V HA 0.209 4.326 4.120 -0.006 0.000 0.252 406 V C 0.505 176.486 176.094 -0.189 0.000 1.282 406 V CA 0.289 62.434 62.300 -0.258 0.000 1.104 406 V CB 0.833 32.436 31.823 -0.366 0.000 0.868 406 V HN 0.518 nan 8.190 nan 0.000 0.457 407 S N 0.450 116.166 115.700 0.027 0.000 2.509 407 S HA 0.565 5.032 4.470 -0.006 0.000 0.297 407 S C 0.572 175.274 174.600 0.169 0.000 1.118 407 S CA -0.645 57.594 58.200 0.066 0.000 1.074 407 S CB 1.479 64.765 63.200 0.143 0.000 1.038 407 S HN 0.248 nan 8.310 nan 0.000 0.498 408 M N 2.898 122.561 119.600 0.105 0.000 2.618 408 M HA 0.185 4.662 4.480 -0.006 0.000 0.240 408 M C 0.062 176.462 176.300 0.167 0.000 1.123 408 M CA 0.639 56.008 55.300 0.115 0.000 1.060 408 M CB -1.188 31.449 32.600 0.063 0.000 1.535 408 M HN 0.498 nan 8.290 nan 0.000 0.507 409 K N 1.962 122.508 120.400 0.244 0.000 2.248 409 K HA 0.202 4.519 4.320 -0.006 0.000 0.281 409 K C -1.625 175.174 176.600 0.332 0.000 1.054 409 K CA -1.456 55.008 56.287 0.295 0.000 0.903 409 K CB 1.374 34.123 32.500 0.415 0.000 1.077 409 K HN -0.097 nan 8.250 nan 0.000 0.474 410 P HA -0.158 nan 4.420 nan 0.000 0.237 410 P C 0.461 177.829 177.300 0.113 0.000 1.178 410 P CA 0.903 64.110 63.100 0.178 0.000 0.766 410 P CB 0.329 32.105 31.700 0.127 0.000 0.876 411 E N -0.163 120.053 120.200 0.026 0.000 2.482 411 E HA -0.059 4.288 4.350 -0.006 0.000 0.196 411 E C -0.104 176.263 176.600 -0.388 0.000 1.047 411 E CA 0.133 56.424 56.400 -0.182 0.000 0.869 411 E CB -0.547 28.988 29.700 -0.275 0.000 0.836 411 E HN 0.234 nan 8.360 nan 0.000 0.520 412 F N 1.313 121.263 119.950 -0.000 0.000 2.404 412 F HA 0.286 4.809 4.527 -0.006 0.000 0.339 412 F C 0.629 176.333 175.800 -0.160 0.000 1.105 412 F CA -1.055 56.879 58.000 -0.109 0.000 1.087 412 F CB 1.085 40.056 39.000 -0.047 0.000 1.143 412 F HN -0.157 nan 8.300 nan 0.000 0.491 413 L N 3.218 124.394 121.223 -0.079 0.000 2.350 413 L HA 0.279 4.616 4.340 -0.006 0.000 0.275 413 L C -0.491 176.276 176.870 -0.172 0.000 1.099 413 L CA -0.439 54.348 54.840 -0.089 0.000 0.808 413 L CB 0.927 42.915 42.059 -0.117 0.000 1.149 413 L HN 0.627 nan 8.230 nan 0.000 0.442 414 H N 3.176 122.353 119.070 0.178 0.000 2.511 414 H HA 0.547 5.100 4.556 -0.005 0.000 0.328 414 H C -0.847 174.546 175.328 0.109 0.000 1.044 414 H CA -0.526 55.635 56.048 0.188 0.000 1.212 414 H CB 1.486 31.356 29.762 0.179 0.000 1.428 414 H HN 0.250 nan 8.280 nan 0.000 0.483 415 L N 3.092 124.424 121.223 0.182 0.000 2.333 415 L HA 0.444 4.781 4.340 -0.006 0.000 0.280 415 L C -0.112 176.844 176.870 0.144 0.000 1.004 415 L CA -0.267 54.646 54.840 0.121 0.000 0.820 415 L CB 1.991 44.080 42.059 0.051 0.000 1.247 415 L HN 0.628 nan 8.230 nan 0.000 0.416 416 T N 4.553 119.185 114.554 0.130 0.000 2.815 416 T HA 0.530 4.876 4.350 -0.006 0.000 0.289 416 T C -2.591 172.173 174.700 0.107 0.000 1.000 416 T CA -1.083 61.089 62.100 0.119 0.000 0.958 416 T CB 1.813 70.749 68.868 0.113 0.000 0.944 416 T HN 0.298 nan 8.240 nan 0.000 0.442 417 P HA 0.481 nan 4.420 nan 0.000 0.284 417 P C 0.402 177.759 177.300 0.095 0.000 1.292 417 P CA -0.217 62.937 63.100 0.091 0.000 0.800 417 P CB 0.649 32.397 31.700 0.081 0.000 1.188 418 G N -1.707 107.163 108.800 0.117 0.000 2.289 418 G HA2 -0.084 3.873 3.960 -0.006 0.000 0.280 418 G HA3 -0.084 3.873 3.960 -0.006 0.000 0.280 418 G C -0.529 174.561 174.900 0.317 0.000 1.089 418 G CA -0.203 44.974 45.100 0.129 0.000 0.939 418 G HN 0.471 nan 8.290 nan 0.000 0.499 419 V N 1.165 121.290 119.914 0.353 0.000 2.487 419 V HA 0.831 4.947 4.120 -0.006 0.000 0.298 419 V C 0.177 176.329 176.094 0.096 0.000 1.028 419 V CA 0.034 62.476 62.300 0.237 0.000 0.860 419 V CB 1.805 33.708 31.823 0.134 0.000 0.991 419 V HN 0.953 nan 8.190 nan 0.000 0.427 420 Q N 3.840 123.700 119.800 0.101 0.000 2.534 420 Q HA 0.578 4.915 4.340 -0.006 0.000 0.290 420 Q C -0.511 175.595 176.000 0.178 0.000 0.991 420 Q CA -0.935 54.909 55.803 0.068 0.000 0.783 420 Q CB 1.978 30.470 28.738 -0.410 0.000 1.470 420 Q HN 0.386 nan 8.270 nan 0.000 0.406 421 L N -0.282 121.032 121.223 0.153 0.000 2.056 421 L HA 0.022 4.359 4.340 -0.006 0.000 0.207 421 L C 0.595 177.470 176.870 0.008 0.000 1.078 421 L CA 1.019 55.855 54.840 -0.007 0.000 0.749 421 L CB -0.165 41.791 42.059 -0.172 0.000 0.901 421 L HN 0.640 nan 8.230 nan 0.000 0.433 422 E N 0.494 120.697 120.200 0.005 0.000 2.283 422 E HA 0.386 4.732 4.350 -0.006 0.000 0.271 422 E C -0.223 176.403 176.600 0.044 0.000 1.031 422 E CA -0.268 56.139 56.400 0.013 0.000 0.868 422 E CB 1.399 31.099 29.700 0.000 0.000 1.094 422 E HN 0.082 nan 8.360 nan 0.000 0.401 423 A N 1.088 123.941 122.820 0.055 0.000 2.425 423 A HA 0.557 4.874 4.320 -0.006 0.000 0.242 423 A C 0.666 178.315 177.584 0.110 0.000 1.077 423 A CA 0.885 52.974 52.037 0.085 0.000 0.781 423 A CB 0.204 19.241 19.000 0.061 0.000 1.020 423 A HN 0.674 nan 8.150 nan 0.000 0.494 424 G N -0.772 108.128 108.800 0.165 0.000 2.350 424 G HA2 0.593 4.550 3.960 -0.006 0.000 0.276 424 G HA3 0.593 4.550 3.960 -0.006 0.000 0.276 424 G C -0.292 174.762 174.900 0.257 0.000 1.313 424 G CA 0.103 45.313 45.100 0.184 0.000 0.903 424 G HN 2.105 nan 8.290 nan 0.000 0.490 425 G N -1.025 107.915 108.800 0.233 0.000 2.731 425 G HA2 0.766 4.722 3.960 -0.006 0.000 0.309 425 G HA3 0.766 4.722 3.960 -0.006 0.000 0.309 425 G C -1.476 173.503 174.900 0.131 0.000 1.273 425 G CA 0.908 46.036 45.100 0.048 0.000 0.798 425 G HN 1.373 nan 8.290 nan 0.000 0.509 426 D N -2.069 118.338 120.400 0.011 0.000 2.689 426 D HA 0.328 4.965 4.640 -0.006 0.000 0.255 426 D C -0.118 176.187 176.300 0.010 0.000 1.113 426 D CA -0.817 53.212 54.000 0.049 0.000 1.115 426 D CB 0.669 41.505 40.800 0.059 0.000 1.334 426 D HN 0.114 nan 8.370 nan 0.000 0.621 427 N N -0.964 117.744 118.700 0.012 0.000 2.313 427 N HA 0.187 4.923 4.740 -0.006 0.000 0.207 427 N C -0.163 175.341 175.510 -0.010 0.000 1.141 427 N CA 0.165 53.215 53.050 0.001 0.000 0.830 427 N CB 0.359 38.850 38.487 0.007 0.000 1.008 427 N HN 0.362 nan 8.380 nan 0.000 0.481 428 L N -0.890 120.321 121.223 -0.019 0.000 3.313 428 L HA 0.321 4.657 4.340 -0.006 0.000 0.320 428 L C 0.880 177.726 176.870 -0.041 0.000 1.304 428 L CA -0.317 54.507 54.840 -0.026 0.000 0.920 428 L CB 0.573 42.619 42.059 -0.022 0.000 1.357 428 L HN 0.099 nan 8.230 nan 0.000 0.602 429 G N 0.032 108.802 108.800 -0.050 0.000 2.176 429 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.253 429 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.253 429 G C 0.205 175.044 174.900 -0.102 0.000 0.979 429 G CA 0.214 45.275 45.100 -0.065 0.000 0.641 429 G HN 0.413 nan 8.290 nan 0.000 0.530 430 Q N 0.900 120.617 119.800 -0.139 0.000 2.327 430 Q HA 0.628 4.965 4.340 -0.006 0.000 0.254 430 Q C 0.198 175.984 176.000 -0.356 0.000 0.952 430 Q CA 0.375 56.024 55.803 -0.257 0.000 0.884 430 Q CB 0.415 28.966 28.738 -0.311 0.000 1.224 430 Q HN 0.559 nan 8.270 nan 0.000 0.422 431 Q N 2.584 122.146 119.800 -0.397 0.000 2.353 431 Q HA 0.418 4.755 4.340 -0.006 0.000 0.268 431 Q C -1.374 174.377 176.000 -0.416 0.000 1.045 431 Q CA -0.744 54.868 55.803 -0.317 0.000 0.811 431 Q CB 1.724 30.381 28.738 -0.136 0.000 1.305 431 Q HN 0.591 nan 8.270 nan 0.000 0.447 432 Y N 0.855 121.170 120.300 0.024 0.000 2.409 432 Y HA 0.441 4.988 4.550 -0.006 0.000 0.339 432 Y C -0.217 175.706 175.900 0.038 0.000 1.033 432 Y CA -0.771 57.349 58.100 0.034 0.000 1.094 432 Y CB 1.690 40.175 38.460 0.042 0.000 1.210 432 Y HN 0.603 nan 8.280 nan 0.000 0.456 433 N N -0.549 118.288 118.700 0.227 0.000 2.321 433 N HA 0.566 5.303 4.740 -0.006 0.000 0.290 433 N C -1.202 174.402 175.510 0.156 0.000 1.212 433 N CA -0.966 52.173 53.050 0.149 0.000 0.767 433 N CB 1.642 40.189 38.487 0.100 0.000 1.494 433 N HN 0.571 nan 8.380 nan 0.000 0.479 434 S N -0.079 115.691 115.700 0.118 0.000 2.632 434 S HA 0.387 4.854 4.470 -0.006 0.000 0.267 434 S C -1.908 172.766 174.600 0.122 0.000 1.276 434 S CA -0.964 57.306 58.200 0.116 0.000 0.998 434 S CB 1.597 64.842 63.200 0.074 0.000 0.953 434 S HN 0.301 nan 8.310 nan 0.000 0.547 435 P HA -0.143 nan 4.420 nan 0.000 0.216 435 P C 1.660 179.022 177.300 0.104 0.000 1.150 435 P CA 1.225 64.411 63.100 0.142 0.000 0.837 435 P CB 0.001 31.802 31.700 0.169 0.000 0.786 436 Q N -0.107 119.739 119.800 0.076 0.000 2.084 436 Q HA -0.252 4.085 4.340 -0.006 0.000 0.202 436 Q C 2.206 178.235 176.000 0.049 0.000 0.978 436 Q CA 1.655 57.490 55.803 0.055 0.000 0.844 436 Q CB -0.294 28.465 28.738 0.035 0.000 0.898 436 Q HN 0.055 nan 8.270 nan 0.000 0.426 437 E N -0.194 120.038 120.200 0.053 0.000 2.051 437 E HA -0.152 4.194 4.350 -0.006 0.000 0.192 437 E C 1.770 178.399 176.600 0.049 0.000 0.991 437 E CA 1.481 57.908 56.400 0.045 0.000 0.799 437 E CB -0.424 29.306 29.700 0.049 0.000 0.748 437 E HN 0.238 nan 8.360 nan 0.000 0.449 438 V N -0.103 119.852 119.914 0.069 0.000 2.649 438 V HA -0.058 4.058 4.120 -0.006 0.000 0.248 438 V C 1.872 178.010 176.094 0.073 0.000 1.054 438 V CA 0.962 63.303 62.300 0.069 0.000 1.073 438 V CB -0.173 31.701 31.823 0.086 0.000 0.699 438 V HN 0.296 nan 8.190 nan 0.000 0.463 439 I N 0.405 121.029 120.570 0.091 0.000 2.296 439 I HA 0.090 4.256 4.170 -0.006 0.000 0.242 439 I C 2.532 178.690 176.117 0.069 0.000 1.087 439 I CA 1.643 63.007 61.300 0.106 0.000 1.393 439 I CB -1.927 36.158 38.000 0.143 0.000 1.093 439 I HN 0.347 nan 8.210 nan 0.000 0.421 440 G N 1.475 110.303 108.800 0.048 0.000 2.496 440 G HA2 -0.154 3.803 3.960 -0.006 0.000 0.214 440 G HA3 -0.154 3.803 3.960 -0.006 0.000 0.214 440 G C 1.660 176.563 174.900 0.005 0.000 1.234 440 G CA 0.313 45.421 45.100 0.015 0.000 0.807 440 G HN 0.167 nan 8.290 nan 0.000 0.543 441 K N 0.529 120.934 120.400 0.010 0.000 2.103 441 K HA 0.062 4.379 4.320 -0.006 0.000 0.204 441 K C 2.393 178.990 176.600 -0.005 0.000 1.052 441 K CA 0.677 56.964 56.287 0.000 0.000 0.945 441 K CB -0.212 32.291 32.500 0.004 0.000 0.722 441 K HN 0.243 nan 8.250 nan 0.000 0.443 442 R N -0.575 119.926 120.500 0.001 0.000 2.312 442 R HA 0.095 4.432 4.340 -0.006 0.000 0.205 442 R C 0.766 177.046 176.300 -0.034 0.000 0.904 442 R CA 0.546 56.637 56.100 -0.015 0.000 1.052 442 R CB 0.390 30.687 30.300 -0.005 0.000 1.014 442 R HN 0.345 nan 8.270 nan 0.000 0.503 443 G N 1.050 109.844 108.800 -0.011 0.000 2.143 443 G HA2 -0.282 3.675 3.960 -0.006 0.000 0.248 443 G HA3 -0.282 3.675 3.960 -0.006 0.000 0.248 443 G C 0.101 175.003 174.900 0.003 0.000 0.991 443 G CA 0.281 45.373 45.100 -0.012 0.000 0.689 443 G HN 0.300 nan 8.290 nan 0.000 0.522 444 S N -0.235 115.488 115.700 0.039 0.000 2.608 444 S HA 0.418 4.885 4.470 -0.006 0.000 0.261 444 S C 1.069 175.793 174.600 0.207 0.000 1.314 444 S CA 0.032 58.300 58.200 0.114 0.000 0.992 444 S CB 0.904 64.175 63.200 0.119 0.000 0.935 444 S HN 0.282 nan 8.310 nan 0.000 0.564 445 D N 0.088 120.649 120.400 0.268 0.000 2.338 445 D HA 0.259 4.896 4.640 -0.006 0.000 0.224 445 D C 0.189 176.601 176.300 0.187 0.000 0.967 445 D CA 0.891 55.067 54.000 0.293 0.000 0.896 445 D CB 0.305 41.269 40.800 0.274 0.000 1.028 445 D HN 0.308 nan 8.370 nan 0.000 0.493 446 I N 1.540 122.187 120.570 0.127 0.000 2.582 446 I HA 0.269 4.436 4.170 -0.006 0.000 0.292 446 I C -0.438 175.742 176.117 0.105 0.000 1.066 446 I CA -1.057 60.289 61.300 0.078 0.000 1.053 446 I CB 2.837 40.843 38.000 0.011 0.000 1.241 446 I HN -0.168 nan 8.210 nan 0.000 0.421 447 I N 4.026 124.660 120.570 0.106 0.000 2.385 447 I HA 0.574 4.740 4.170 -0.006 0.000 0.294 447 I C -0.812 175.341 176.117 0.060 0.000 0.988 447 I CA -0.432 60.927 61.300 0.098 0.000 1.265 447 I CB 1.317 39.391 38.000 0.124 0.000 1.388 447 I HN 0.378 nan 8.210 nan 0.000 0.480 448 I N 6.496 127.099 120.570 0.054 0.000 2.339 448 I HA 0.419 4.585 4.170 -0.006 0.000 0.290 448 I C -0.680 175.420 176.117 -0.028 0.000 0.994 448 I CA -0.793 60.521 61.300 0.024 0.000 1.191 448 I CB 1.775 39.814 38.000 0.066 0.000 1.343 448 I HN 0.387 nan 8.210 nan 0.000 0.458 449 V N 5.813 125.659 119.914 -0.112 0.000 2.483 449 V HA 0.542 4.659 4.120 -0.006 0.000 0.297 449 V C 0.561 176.542 176.094 -0.189 0.000 1.027 449 V CA -0.312 61.848 62.300 -0.234 0.000 0.855 449 V CB 1.331 32.824 31.823 -0.550 0.000 0.995 449 V HN 0.946 nan 8.190 nan 0.000 0.424 450 G N 3.299 112.022 108.800 -0.128 0.000 2.601 450 G HA2 0.114 4.070 3.960 -0.006 0.000 0.214 450 G HA3 0.114 4.070 3.960 -0.006 0.000 0.214 450 G C 1.076 175.916 174.900 -0.100 0.000 2.067 450 G CA -0.166 44.884 45.100 -0.084 0.000 0.774 450 G HN 0.543 nan 8.290 nan 0.000 0.729 451 R N 0.328 120.795 120.500 -0.056 0.000 2.139 451 R HA -0.062 4.275 4.340 -0.006 0.000 0.243 451 R C 2.633 178.875 176.300 -0.097 0.000 1.145 451 R CA 1.145 57.213 56.100 -0.053 0.000 0.976 451 R CB -0.521 29.778 30.300 -0.003 0.000 0.866 451 R HN 0.405 nan 8.270 nan 0.000 0.449 452 G N 0.595 109.285 108.800 -0.183 0.000 2.462 452 G HA2 -0.224 3.733 3.960 -0.006 0.000 0.220 452 G HA3 -0.224 3.733 3.960 -0.006 0.000 0.220 452 G C 1.343 176.226 174.900 -0.029 0.000 1.121 452 G CA 0.748 45.768 45.100 -0.134 0.000 0.758 452 G HN 0.221 nan 8.290 nan 0.000 0.559 453 I N 0.598 121.089 120.570 -0.131 0.000 2.685 453 I HA 0.107 4.273 4.170 -0.006 0.000 0.251 453 I C 2.574 178.671 176.117 -0.033 0.000 1.102 453 I CA 0.424 61.697 61.300 -0.045 0.000 1.442 453 I CB -0.097 37.844 38.000 -0.098 0.000 1.194 453 I HN 0.225 nan 8.210 nan 0.000 0.448 454 I N -1.926 118.611 120.570 -0.054 0.000 2.676 454 I HA -0.073 4.094 4.170 -0.006 0.000 0.259 454 I C 1.944 178.049 176.117 -0.021 0.000 1.194 454 I CA 1.206 62.484 61.300 -0.036 0.000 1.473 454 I CB -0.316 37.660 38.000 -0.039 0.000 1.096 454 I HN -0.021 nan 8.210 nan 0.000 0.443 455 S N 1.290 116.979 115.700 -0.019 0.000 2.562 455 S HA 0.379 4.846 4.470 -0.006 0.000 0.221 455 S C 1.221 175.819 174.600 -0.003 0.000 0.975 455 S CA 0.275 58.470 58.200 -0.009 0.000 0.918 455 S CB -0.248 62.947 63.200 -0.008 0.000 0.772 455 S HN 0.612 nan 8.310 nan 0.000 0.531 456 A N 1.134 123.955 122.820 0.002 0.000 2.386 456 A HA 0.708 5.025 4.320 -0.006 0.000 0.248 456 A C 1.516 179.102 177.584 0.003 0.000 1.082 456 A CA 0.193 52.236 52.037 0.009 0.000 0.789 456 A CB 0.008 19.023 19.000 0.026 0.000 1.025 456 A HN 0.311 nan 8.150 nan 0.000 0.490 457 A N 0.724 123.545 122.820 0.003 0.000 1.845 457 A HA -0.038 4.278 4.320 -0.006 0.000 0.215 457 A C 1.074 178.657 177.584 -0.001 0.000 1.195 457 A CA 1.876 53.913 52.037 -0.000 0.000 0.616 457 A CB -0.391 18.609 19.000 -0.001 0.000 0.832 457 A HN 0.785 nan 8.150 nan 0.000 0.443 458 D N -1.140 119.261 120.400 0.001 0.000 2.479 458 D HA 0.390 5.026 4.640 -0.006 0.000 0.218 458 D C 0.885 177.187 176.300 0.003 0.000 1.131 458 D CA -0.309 53.691 54.000 -0.001 0.000 0.916 458 D CB 0.604 41.403 40.800 -0.002 0.000 1.022 458 D HN 0.053 nan 8.370 nan 0.000 0.515 459 R N 2.051 122.549 120.500 -0.003 0.000 2.148 459 R HA -0.014 4.323 4.340 -0.006 0.000 0.227 459 R C 1.740 178.037 176.300 -0.005 0.000 1.103 459 R CA 0.432 56.530 56.100 -0.004 0.000 0.983 459 R CB -0.263 30.025 30.300 -0.019 0.000 0.874 459 R HN 0.392 nan 8.270 nan 0.000 0.451 460 L N 0.687 121.903 121.223 -0.013 0.000 2.027 460 L HA -0.089 4.248 4.340 -0.006 0.000 0.206 460 L C 2.009 178.877 176.870 -0.004 0.000 1.074 460 L CA 1.917 56.746 54.840 -0.018 0.000 0.745 460 L CB -0.597 41.447 42.059 -0.025 0.000 0.898 460 L HN 0.075 nan 8.230 nan 0.000 0.433 461 E N -0.030 120.171 120.200 0.000 0.000 2.110 461 E HA -0.179 4.168 4.350 -0.006 0.000 0.193 461 E C 2.074 178.685 176.600 0.019 0.000 0.988 461 E CA 1.553 57.955 56.400 0.003 0.000 0.804 461 E CB -0.383 29.315 29.700 -0.003 0.000 0.745 461 E HN 0.554 nan 8.360 nan 0.000 0.458 462 A N 0.847 123.692 122.820 0.041 0.000 1.877 462 A HA -0.069 4.248 4.320 -0.006 0.000 0.216 462 A C 2.483 180.179 177.584 0.187 0.000 1.186 462 A CA 2.236 54.336 52.037 0.106 0.000 0.620 462 A CB -1.163 17.914 19.000 0.128 0.000 0.822 462 A HN 0.397 nan 8.150 nan 0.000 0.443 463 A N -0.508 122.383 122.820 0.118 0.000 1.908 463 A HA -0.190 4.127 4.320 -0.006 0.000 0.218 463 A C 1.959 179.602 177.584 0.098 0.000 1.181 463 A CA 1.795 53.896 52.037 0.106 0.000 0.627 463 A CB -0.475 18.533 19.000 0.013 0.000 0.818 463 A HN 0.487 nan 8.150 nan 0.000 0.445 464 E N -0.635 119.593 120.200 0.047 0.000 2.110 464 E HA -0.167 4.180 4.350 -0.006 0.000 0.193 464 E C 2.113 178.729 176.600 0.027 0.000 0.988 464 E CA 1.092 57.508 56.400 0.027 0.000 0.804 464 E CB -0.372 29.330 29.700 0.003 0.000 0.745 464 E HN 0.537 nan 8.360 nan 0.000 0.458 465 M N -0.322 119.276 119.600 -0.003 0.000 2.086 465 M HA -0.169 4.307 4.480 -0.006 0.000 0.261 465 M C 2.239 178.470 176.300 -0.115 0.000 1.067 465 M CA 1.430 56.675 55.300 -0.092 0.000 1.116 465 M CB -1.249 31.229 32.600 -0.203 0.000 1.348 465 M HN 0.138 nan 8.290 nan 0.000 0.407 466 Y N -0.077 120.234 120.300 0.019 0.000 2.181 466 Y HA -0.160 4.387 4.550 -0.005 0.000 0.288 466 Y C 2.740 178.678 175.900 0.064 0.000 1.146 466 Y CA 1.685 59.805 58.100 0.034 0.000 1.164 466 Y CB -0.644 37.825 38.460 0.015 0.000 0.982 466 Y HN 0.236 nan 8.280 nan 0.000 0.515 467 R N 0.905 121.521 120.500 0.193 0.000 2.083 467 R HA -0.193 4.144 4.340 -0.006 0.000 0.237 467 R C 2.007 178.426 176.300 0.198 0.000 1.137 467 R CA 1.916 58.114 56.100 0.163 0.000 0.951 467 R CB -0.156 30.192 30.300 0.080 0.000 0.851 467 R HN 0.264 nan 8.270 nan 0.000 0.434 468 K N -0.166 120.316 120.400 0.137 0.000 2.097 468 K HA -0.082 4.235 4.320 -0.006 0.000 0.206 468 K C 2.114 178.820 176.600 0.177 0.000 1.049 468 K CA 1.230 57.614 56.287 0.161 0.000 0.933 468 K CB -0.111 32.441 32.500 0.087 0.000 0.717 468 K HN 0.243 nan 8.250 nan 0.000 0.442 469 A N 1.649 124.537 122.820 0.114 0.000 1.858 469 A HA -0.137 4.180 4.320 -0.006 0.000 0.216 469 A C 2.395 180.076 177.584 0.162 0.000 1.190 469 A CA 1.968 54.062 52.037 0.095 0.000 0.617 469 A CB -0.756 18.259 19.000 0.026 0.000 0.827 469 A HN 0.330 nan 8.150 nan 0.000 0.443 470 A N -1.878 121.072 122.820 0.218 0.000 1.969 470 A HA -0.136 4.181 4.320 -0.006 0.000 0.218 470 A C 2.103 179.875 177.584 0.314 0.000 1.169 470 A CA 1.233 53.418 52.037 0.247 0.000 0.635 470 A CB -0.751 18.403 19.000 0.257 0.000 0.810 470 A HN 0.845 nan 8.150 nan 0.000 0.445 471 W N 0.778 122.185 121.300 0.178 0.000 2.409 471 W HA -0.125 4.531 4.660 -0.006 0.000 0.299 471 W C 1.874 178.537 176.519 0.240 0.000 1.203 471 W CA 1.928 59.420 57.345 0.246 0.000 1.298 471 W CB -0.027 29.544 29.460 0.186 0.000 1.127 471 W HN 0.494 nan 8.180 nan 0.000 0.528 472 E N 0.994 121.325 120.200 0.219 0.000 2.106 472 E HA -0.132 4.215 4.350 -0.006 0.000 0.192 472 E C 2.142 178.733 176.600 -0.015 0.000 0.984 472 E CA 2.089 58.529 56.400 0.067 0.000 0.806 472 E CB -0.647 29.113 29.700 0.100 0.000 0.750 472 E HN 0.108 nan 8.360 nan 0.000 0.458 473 A N -0.078 122.768 122.820 0.042 0.000 1.902 473 A HA -0.188 4.129 4.320 -0.006 0.000 0.217 473 A C 2.241 179.810 177.584 -0.025 0.000 1.181 473 A CA 1.636 53.685 52.037 0.019 0.000 0.623 473 A CB -1.113 17.927 19.000 0.068 0.000 0.818 473 A HN 0.568 nan 8.150 nan 0.000 0.443 474 Y N 0.598 120.801 120.300 -0.163 0.000 2.145 474 Y HA -0.169 4.377 4.550 -0.005 0.000 0.286 474 Y C 1.871 177.537 175.900 -0.390 0.000 1.145 474 Y CA 1.837 59.762 58.100 -0.293 0.000 1.148 474 Y CB -0.455 37.770 38.460 -0.391 0.000 0.981 474 Y HN 0.196 nan 8.280 nan 0.000 0.507 475 L N 0.176 120.955 121.223 -0.740 0.000 2.046 475 L HA -0.223 4.114 4.340 -0.006 0.000 0.208 475 L C 2.861 179.460 176.870 -0.452 0.000 1.077 475 L CA 1.713 56.106 54.840 -0.745 0.000 0.747 475 L CB -0.948 40.849 42.059 -0.437 0.000 0.896 475 L HN 0.461 nan 8.230 nan 0.000 0.432 476 S N -0.046 115.485 115.700 -0.282 0.000 2.368 476 S HA -0.266 4.200 4.470 -0.006 0.000 0.225 476 S C 2.151 176.640 174.600 -0.185 0.000 1.030 476 S CA 1.148 59.242 58.200 -0.177 0.000 0.999 476 S CB -0.418 62.718 63.200 -0.106 0.000 0.844 476 S HN 0.395 nan 8.310 nan 0.000 0.459 477 R N 0.539 120.913 120.500 -0.210 0.000 2.115 477 R HA 0.159 4.496 4.340 -0.006 0.000 0.226 477 R C 2.393 178.565 176.300 -0.214 0.000 1.100 477 R CA 1.039 57.039 56.100 -0.168 0.000 0.980 477 R CB -0.378 29.849 30.300 -0.122 0.000 0.875 477 R HN 0.483 nan 8.270 nan 0.000 0.445 478 L N 0.359 121.371 121.223 -0.352 0.000 2.141 478 L HA -0.003 4.334 4.340 -0.006 0.000 0.209 478 L C 1.022 177.750 176.870 -0.238 0.000 1.094 478 L CA 0.985 55.614 54.840 -0.350 0.000 0.763 478 L CB -0.551 41.156 42.059 -0.586 0.000 0.908 478 L HN 0.601 nan 8.230 nan 0.000 0.437 479 G N 0.000 108.669 108.800 -0.218 0.000 5.446 479 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 479 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 479 G CA 0.000 45.014 45.100 -0.144 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925