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 2qce_1_A DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KXHEFLIFED 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 0.000 176.298 176.300 -0.004 0.000 1.140 223 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 223 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 224 E N 1.792 121.982 120.200 -0.018 0.000 2.360 224 E HA 0.612 4.959 4.350 -0.005 0.000 0.269 224 E C -0.868 175.715 176.600 -0.028 0.000 1.022 224 E CA -0.086 56.302 56.400 -0.019 0.000 0.887 224 E CB 0.549 30.222 29.700 -0.045 0.000 0.990 224 E HN 0.594 nan 8.360 nan 0.000 0.426 225 L N 3.364 124.585 121.223 -0.003 0.000 2.344 225 L HA 0.345 4.682 4.340 -0.005 0.000 0.272 225 L C 0.394 177.260 176.870 -0.007 0.000 1.035 225 L CA -0.946 53.896 54.840 0.004 0.000 0.807 225 L CB 1.683 43.766 42.059 0.039 0.000 1.237 225 L HN 0.687 nan 8.230 nan 0.000 0.442 226 S N 0.379 116.080 115.700 0.002 0.000 2.589 226 S HA 0.167 4.634 4.470 -0.005 0.000 0.265 226 S C 1.032 175.699 174.600 0.112 0.000 1.342 226 S CA -0.298 57.920 58.200 0.030 0.000 1.005 226 S CB 0.282 63.531 63.200 0.082 0.000 0.909 226 S HN 0.467 nan 8.310 nan 0.000 0.555 227 F N 0.875 120.954 119.950 0.215 0.000 2.126 227 F HA -0.012 4.512 4.527 -0.005 0.000 0.299 227 F C 2.772 178.633 175.800 0.102 0.000 1.096 227 F CA 0.931 58.992 58.000 0.100 0.000 1.255 227 F CB -0.871 38.148 39.000 0.031 0.000 0.997 227 F HN 0.810 nan 8.300 nan 0.000 0.479 228 G N -0.398 108.585 108.800 0.305 0.000 2.408 228 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.217 228 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.217 228 G C 1.794 176.777 174.900 0.138 0.000 1.150 228 G CA 0.743 45.962 45.100 0.198 0.000 0.776 228 G HN 0.435 nan 8.290 nan 0.000 0.542 229 A N 0.830 123.725 122.820 0.125 0.000 1.897 229 A HA 0.075 4.392 4.320 -0.005 0.000 0.215 229 A C 2.409 180.044 177.584 0.086 0.000 1.181 229 A CA 1.389 53.477 52.037 0.086 0.000 0.620 229 A CB -0.342 18.697 19.000 0.065 0.000 0.821 229 A HN 0.330 nan 8.150 nan 0.000 0.443 230 R N -0.308 120.260 120.500 0.114 0.000 2.127 230 R HA -0.095 4.241 4.340 -0.005 0.000 0.238 230 R C 2.265 178.613 176.300 0.080 0.000 1.134 230 R CA 1.085 57.248 56.100 0.105 0.000 0.975 230 R CB -0.462 29.933 30.300 0.158 0.000 0.865 230 R HN 0.503 nan 8.270 nan 0.000 0.447 231 A N 1.094 123.970 122.820 0.094 0.000 2.125 231 A HA -0.167 4.149 4.320 -0.005 0.000 0.219 231 A C 1.443 179.051 177.584 0.041 0.000 1.156 231 A CA 1.282 53.357 52.037 0.064 0.000 0.671 231 A CB -0.139 18.906 19.000 0.075 0.000 0.794 231 A HN 0.346 nan 8.150 nan 0.000 0.459 232 E N -0.744 119.481 120.200 0.042 0.000 2.481 232 E HA 0.224 4.571 4.350 -0.005 0.000 0.198 232 E C -0.424 176.186 176.600 0.017 0.000 1.027 232 E CA -0.475 55.942 56.400 0.028 0.000 0.900 232 E CB 0.101 29.820 29.700 0.033 0.000 0.993 232 E HN 0.540 nan 8.360 nan 0.000 0.482 233 L N 2.183 123.415 121.223 0.016 0.000 2.514 233 L HA -0.038 4.298 4.340 -0.005 0.000 0.280 233 L C -1.365 175.500 176.870 -0.008 0.000 1.223 233 L CA -0.939 53.904 54.840 0.006 0.000 0.864 233 L CB 0.141 42.200 42.059 0.002 0.000 1.118 233 L HN -0.124 nan 8.230 nan 0.000 0.494 234 P HA -0.170 nan 4.420 nan 0.000 0.216 234 P C 0.838 178.122 177.300 -0.027 0.000 1.154 234 P CA 1.588 64.681 63.100 -0.012 0.000 0.865 234 P CB 0.132 31.829 31.700 -0.005 0.000 0.789 235 R N -1.685 118.793 120.500 -0.037 0.000 2.359 235 R HA 0.191 4.528 4.340 -0.005 0.000 0.231 235 R C 0.502 176.744 176.300 -0.095 0.000 0.913 235 R CA -0.616 55.448 56.100 -0.060 0.000 1.075 235 R CB -0.396 29.870 30.300 -0.058 0.000 1.087 235 R HN 0.188 nan 8.270 nan 0.000 0.515 236 I N 1.533 122.057 120.570 -0.077 0.000 2.710 236 I HA -0.125 4.042 4.170 -0.005 0.000 0.286 236 I C 0.612 176.697 176.117 -0.053 0.000 1.181 236 I CA 0.113 61.366 61.300 -0.078 0.000 1.430 236 I CB 0.171 38.147 38.000 -0.040 0.000 1.367 236 I HN 0.124 nan 8.210 nan 0.000 0.577 237 H N 8.934 127.921 119.070 -0.138 0.000 2.652 237 H HA 0.183 4.736 4.556 -0.006 0.000 0.349 237 H C -1.925 173.368 175.328 -0.058 0.000 1.099 237 H CA -1.562 54.428 56.048 -0.096 0.000 1.417 237 H CB 1.370 31.058 29.762 -0.123 0.000 1.457 237 H HN 0.444 nan 8.280 nan 0.000 0.568 238 P HA -0.174 nan 4.420 nan 0.000 0.217 238 P C 1.611 178.987 177.300 0.127 0.000 1.148 238 P CA 0.798 63.887 63.100 -0.018 0.000 0.828 238 P CB 0.354 32.013 31.700 -0.070 0.000 0.783 239 V N -0.003 120.121 119.914 0.350 0.000 2.379 239 V HA -0.204 3.912 4.120 -0.005 0.000 0.245 239 V C 2.485 178.620 176.094 0.069 0.000 1.044 239 V CA 2.060 64.473 62.300 0.187 0.000 1.036 239 V CB -1.709 30.194 31.823 0.133 0.000 0.664 239 V HN 0.098 nan 8.190 nan 0.000 0.453 240 A N -0.478 122.377 122.820 0.058 0.000 1.908 240 A HA -0.262 4.055 4.320 -0.005 0.000 0.218 240 A C 2.569 180.153 177.584 -0.001 0.000 1.181 240 A CA 2.365 54.388 52.037 -0.023 0.000 0.627 240 A CB -0.869 18.097 19.000 -0.057 0.000 0.818 240 A HN 0.475 nan 8.150 nan 0.000 0.445 241 S N -0.559 115.156 115.700 0.025 0.000 2.356 241 S HA -0.223 4.244 4.470 -0.005 0.000 0.223 241 S C 2.138 176.752 174.600 0.023 0.000 1.032 241 S CA 1.998 60.212 58.200 0.023 0.000 1.005 241 S CB -0.329 62.882 63.200 0.019 0.000 0.867 241 S HN 0.630 nan 8.310 nan 0.000 0.449 242 K N 0.043 120.459 120.400 0.026 0.000 2.057 242 K HA -0.116 4.201 4.320 -0.005 0.000 0.207 242 K C 2.174 178.781 176.600 0.011 0.000 1.049 242 K CA 1.520 57.820 56.287 0.022 0.000 0.931 242 K CB -0.368 32.148 32.500 0.028 0.000 0.714 242 K HN 0.375 nan 8.250 nan 0.000 0.440 243 L N 1.553 122.774 121.223 -0.003 0.000 1.994 243 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 243 L C 2.012 178.850 176.870 -0.054 0.000 1.071 243 L CA 1.566 56.388 54.840 -0.029 0.000 0.745 243 L CB -0.466 41.559 42.059 -0.058 0.000 0.892 243 L HN 0.229 nan 8.230 nan 0.000 0.431 244 L N -0.816 120.380 121.223 -0.045 0.000 2.083 244 L HA -0.210 4.127 4.340 -0.005 0.000 0.209 244 L C 2.791 179.687 176.870 0.043 0.000 1.083 244 L CA 1.316 56.138 54.840 -0.030 0.000 0.752 244 L CB -0.485 41.600 42.059 0.044 0.000 0.899 244 L HN 0.251 nan 8.230 nan 0.000 0.433 245 R N 0.011 120.539 120.500 0.047 0.000 2.081 245 R HA -0.170 4.166 4.340 -0.005 0.000 0.235 245 R C 2.252 178.583 176.300 0.052 0.000 1.131 245 R CA 1.669 57.807 56.100 0.064 0.000 0.960 245 R CB -0.520 29.809 30.300 0.048 0.000 0.856 245 R HN 0.326 nan 8.270 nan 0.000 0.436 246 L N -1.729 119.508 121.223 0.024 0.000 2.217 246 L HA 0.029 4.366 4.340 -0.005 0.000 0.211 246 L C 2.087 178.955 176.870 -0.004 0.000 1.107 246 L CA 1.467 56.316 54.840 0.015 0.000 0.783 246 L CB -0.583 41.487 42.059 0.019 0.000 0.919 246 L HN -0.004 nan 8.230 nan 0.000 0.442 247 M N -0.186 119.400 119.600 -0.024 0.000 2.080 247 M HA -0.229 4.248 4.480 -0.005 0.000 0.260 247 M C 2.576 178.920 176.300 0.072 0.000 1.068 247 M CA 2.301 57.574 55.300 -0.045 0.000 1.109 247 M CB -0.508 31.949 32.600 -0.240 0.000 1.342 247 M HN 0.493 nan 8.290 nan 0.000 0.405 248 Q N 0.750 120.680 119.800 0.216 0.000 2.079 248 Q HA -0.220 4.116 4.340 -0.005 0.000 0.200 248 Q C 2.041 178.120 176.000 0.132 0.000 0.974 248 Q CA 1.678 57.689 55.803 0.347 0.000 0.840 248 Q CB -0.052 28.899 28.738 0.354 0.000 0.898 248 Q HN 0.390 nan 8.270 nan 0.000 0.430 249 K N 0.270 120.709 120.400 0.064 0.000 2.063 249 K HA -0.173 4.144 4.320 -0.005 0.000 0.208 249 K C 1.380 177.947 176.600 -0.054 0.000 1.048 249 K CA 1.610 57.908 56.287 0.018 0.000 0.928 249 K CB 0.102 32.614 32.500 0.020 0.000 0.713 249 K HN 0.082 nan 8.250 nan 0.000 0.442 250 K N 0.393 120.728 120.400 -0.107 0.000 2.374 250 K HA 0.051 4.367 4.320 -0.005 0.000 0.196 250 K C -0.596 175.787 176.600 -0.361 0.000 1.023 250 K CA 0.167 56.356 56.287 -0.163 0.000 1.103 250 K CB 0.540 32.981 32.500 -0.098 0.000 0.848 250 K HN 0.187 nan 8.250 nan 0.000 0.528 251 E N 1.140 120.958 120.200 -0.637 0.000 2.252 251 E HA -0.203 4.143 4.350 -0.005 0.000 0.218 251 E C -0.616 175.257 176.600 -1.212 0.000 1.253 251 E CA 0.578 56.019 56.400 -1.599 0.000 0.705 251 E CB -1.491 27.441 29.700 -1.280 0.000 1.172 251 E HN 0.163 nan 8.360 nan 0.000 0.369 252 T N 0.711 114.890 114.554 -0.625 0.000 2.921 252 T HA 0.398 4.745 4.350 -0.005 0.000 0.297 252 T C -0.399 174.338 174.700 0.062 0.000 1.013 252 T CA -0.645 61.371 62.100 -0.140 0.000 0.990 252 T CB 0.814 69.619 68.868 -0.105 0.000 1.023 252 T HN 0.261 nan 8.240 nan 0.000 0.447 253 N N 4.655 123.482 118.700 0.211 0.000 2.416 253 N HA 0.193 4.930 4.740 -0.005 0.000 0.267 253 N C -0.660 174.898 175.510 0.080 0.000 1.294 253 N CA -0.510 52.592 53.050 0.086 0.000 0.891 253 N CB 0.205 38.761 38.487 0.115 0.000 1.238 253 N HN 0.401 nan 8.380 nan 0.000 0.508 254 L N 0.715 121.975 121.223 0.063 0.000 2.282 254 L HA 0.502 4.838 4.340 -0.005 0.000 0.288 254 L C -0.759 176.108 176.870 -0.005 0.000 1.033 254 L CA -0.897 53.969 54.840 0.043 0.000 0.807 254 L CB 1.227 43.316 42.059 0.049 0.000 1.209 254 L HN 0.292 nan 8.230 nan 0.000 0.423 255 C N 6.714 126.010 119.300 -0.006 0.000 2.281 255 C HA 0.556 5.013 4.460 -0.005 0.000 0.325 255 C C -0.122 174.830 174.990 -0.063 0.000 1.282 255 C CA -1.050 57.958 59.018 -0.017 0.000 1.640 255 C CB -0.083 27.685 27.740 0.047 0.000 2.288 255 C HN 0.865 nan 8.230 nan 0.000 0.507 256 L N 6.109 127.264 121.223 -0.115 0.000 2.361 256 L HA 0.350 4.686 4.340 -0.005 0.000 0.278 256 L C 0.577 177.365 176.870 -0.135 0.000 1.113 256 L CA 0.899 55.652 54.840 -0.144 0.000 0.849 256 L CB 1.173 43.119 42.059 -0.187 0.000 1.155 256 L HN 0.778 nan 8.230 nan 0.000 0.452 257 S N 4.774 120.397 115.700 -0.130 0.000 2.485 257 S HA 0.528 4.995 4.470 -0.005 0.000 0.312 257 S C 0.464 174.995 174.600 -0.113 0.000 1.102 257 S CA -0.390 57.730 58.200 -0.133 0.000 1.066 257 S CB -0.111 63.027 63.200 -0.102 0.000 1.102 257 S HN 0.860 nan 8.310 nan 0.000 0.519 258 A N 4.685 127.432 122.820 -0.121 0.000 3.063 258 A HA 0.261 4.577 4.320 -0.005 0.000 0.263 258 A C -0.165 177.387 177.584 -0.054 0.000 1.736 258 A CA -0.516 51.467 52.037 -0.091 0.000 1.408 258 A CB -0.338 18.605 19.000 -0.095 0.000 1.108 258 A HN 0.721 nan 8.150 nan 0.000 0.621 259 D N 1.704 122.085 120.400 -0.031 0.000 2.517 259 D HA 0.344 4.981 4.640 -0.005 0.000 0.220 259 D C 0.107 176.406 176.300 -0.001 0.000 1.158 259 D CA 0.453 54.459 54.000 0.010 0.000 0.992 259 D CB 0.611 41.431 40.800 0.034 0.000 1.058 259 D HN 0.388 nan 8.370 nan 0.000 0.516 260 V N -1.491 118.421 119.914 -0.004 0.000 3.130 260 V HA 0.571 4.688 4.120 -0.005 0.000 0.310 260 V C 0.699 176.794 176.094 0.002 0.000 1.158 260 V CA -0.784 61.513 62.300 -0.005 0.000 1.029 260 V CB 2.162 33.977 31.823 -0.013 0.000 1.057 260 V HN 0.048 nan 8.190 nan 0.000 0.436 261 S N 1.248 116.950 115.700 0.004 0.000 2.511 261 S HA 0.375 4.841 4.470 -0.005 0.000 0.214 261 S C 0.078 174.688 174.600 0.017 0.000 0.997 261 S CA 0.182 58.390 58.200 0.013 0.000 0.908 261 S CB 0.048 63.255 63.200 0.011 0.000 0.803 261 S HN 0.636 nan 8.310 nan 0.000 0.504 262 L N 1.542 122.769 121.223 0.008 0.000 2.305 262 L HA 0.662 4.999 4.340 -0.005 0.000 0.284 262 L C 0.911 177.779 176.870 -0.003 0.000 1.013 262 L CA -0.370 54.474 54.840 0.005 0.000 0.819 262 L CB 0.859 42.919 42.059 0.001 0.000 1.227 262 L HN 0.044 nan 8.230 nan 0.000 0.417 263 A N 4.341 127.157 122.820 -0.005 0.000 1.917 263 A HA -0.232 4.085 4.320 -0.005 0.000 0.219 263 A C 2.217 179.786 177.584 -0.025 0.000 1.182 263 A CA 2.047 54.069 52.037 -0.024 0.000 0.633 263 A CB -0.411 18.563 19.000 -0.043 0.000 0.819 263 A HN 0.881 nan 8.150 nan 0.000 0.448 264 R N -0.056 120.433 120.500 -0.018 0.000 2.096 264 R HA -0.126 4.211 4.340 -0.005 0.000 0.235 264 R C 2.041 178.334 176.300 -0.012 0.000 1.127 264 R CA 1.920 58.011 56.100 -0.015 0.000 0.968 264 R CB -0.320 29.973 30.300 -0.011 0.000 0.861 264 R HN 0.727 nan 8.270 nan 0.000 0.440 265 E N -0.202 119.991 120.200 -0.012 0.000 2.072 265 E HA -0.192 4.155 4.350 -0.005 0.000 0.191 265 E C 1.865 178.454 176.600 -0.018 0.000 0.985 265 E CA 1.135 57.527 56.400 -0.014 0.000 0.801 265 E CB -0.195 29.498 29.700 -0.013 0.000 0.750 265 E HN 0.189 nan 8.360 nan 0.000 0.452 266 L N 1.201 122.412 121.223 -0.020 0.000 1.989 266 L HA -0.206 4.131 4.340 -0.005 0.000 0.211 266 L C 2.042 178.903 176.870 -0.015 0.000 1.071 266 L CA 1.718 56.543 54.840 -0.026 0.000 0.749 266 L CB -0.383 41.657 42.059 -0.031 0.000 0.890 266 L HN 0.106 nan 8.230 nan 0.000 0.431 267 L N -1.179 120.040 121.223 -0.008 0.000 2.093 267 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 267 L C 2.651 179.535 176.870 0.023 0.000 1.085 267 L CA 1.199 56.048 54.840 0.014 0.000 0.755 267 L CB -0.580 41.480 42.059 0.003 0.000 0.904 267 L HN 0.402 nan 8.230 nan 0.000 0.435 268 Q N -0.066 119.738 119.800 0.006 0.000 2.119 268 Q HA -0.170 4.167 4.340 -0.005 0.000 0.201 268 Q C 2.383 178.379 176.000 -0.007 0.000 0.972 268 Q CA 1.249 57.055 55.803 0.005 0.000 0.847 268 Q CB -0.088 28.649 28.738 -0.002 0.000 0.903 268 Q HN 0.500 nan 8.270 nan 0.000 0.433 269 L N -0.000 121.209 121.223 -0.023 0.000 2.056 269 L HA -0.175 4.162 4.340 -0.005 0.000 0.207 269 L C 2.507 179.336 176.870 -0.068 0.000 1.078 269 L CA 0.986 55.796 54.840 -0.050 0.000 0.749 269 L CB -0.564 41.458 42.059 -0.062 0.000 0.901 269 L HN 0.207 nan 8.230 nan 0.000 0.433 270 A N -0.297 122.502 122.820 -0.035 0.000 1.908 270 A HA -0.290 4.027 4.320 -0.005 0.000 0.218 270 A C 1.992 179.628 177.584 0.087 0.000 1.181 270 A CA 2.218 54.251 52.037 -0.006 0.000 0.627 270 A CB -0.592 18.491 19.000 0.138 0.000 0.818 270 A HN 0.426 nan 8.150 nan 0.000 0.445 271 D N -0.389 120.073 120.400 0.104 0.000 2.084 271 D HA 0.015 4.652 4.640 -0.005 0.000 0.196 271 D C 2.122 178.378 176.300 -0.072 0.000 0.985 271 D CA 1.664 55.754 54.000 0.149 0.000 0.826 271 D CB -0.278 40.613 40.800 0.153 0.000 0.978 271 D HN 0.302 nan 8.370 nan 0.000 0.456 272 A N -0.387 122.395 122.820 -0.063 0.000 1.930 272 A HA -0.032 4.284 4.320 -0.005 0.000 0.217 272 A C 1.998 179.493 177.584 -0.148 0.000 1.175 272 A CA 0.925 52.907 52.037 -0.092 0.000 0.627 272 A CB -0.387 18.582 19.000 -0.052 0.000 0.815 272 A HN 0.306 nan 8.150 nan 0.000 0.443 273 L N -0.630 120.498 121.223 -0.158 0.000 2.585 273 L HA 0.215 4.552 4.340 -0.005 0.000 0.226 273 L C 2.440 179.175 176.870 -0.225 0.000 1.113 273 L CA 0.881 55.620 54.840 -0.169 0.000 0.876 273 L CB -0.650 41.317 42.059 -0.154 0.000 1.072 273 L HN 0.352 nan 8.230 nan 0.000 0.468 274 G N 1.209 109.841 108.800 -0.281 0.000 2.529 274 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.219 274 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.219 274 G C -0.606 174.260 174.900 -0.057 0.000 1.177 274 G CA 0.914 45.923 45.100 -0.150 0.000 0.773 274 G HN 0.297 nan 8.290 nan 0.000 0.573 275 P HA 0.025 nan 4.420 nan 0.000 0.222 275 P C 1.778 179.049 177.300 -0.049 0.000 1.147 275 P CA 1.293 64.360 63.100 -0.056 0.000 0.790 275 P CB 0.115 31.768 31.700 -0.079 0.000 0.780 276 S N -0.906 114.746 115.700 -0.079 0.000 2.548 276 S HA 0.154 4.621 4.470 -0.005 0.000 0.215 276 S C 1.006 175.568 174.600 -0.063 0.000 0.976 276 S CA -0.164 57.995 58.200 -0.068 0.000 0.908 276 S CB -0.472 62.691 63.200 -0.062 0.000 0.781 276 S HN 0.187 nan 8.310 nan 0.000 0.519 277 I N -1.518 119.008 120.570 -0.073 0.000 2.740 277 I HA 0.465 4.632 4.170 -0.005 0.000 0.303 277 I C 0.998 177.108 176.117 -0.012 0.000 1.044 277 I CA -1.228 60.023 61.300 -0.081 0.000 1.064 277 I CB 1.641 39.520 38.000 -0.203 0.000 1.249 277 I HN 0.106 nan 8.210 nan 0.000 0.433 278 C N 2.788 122.085 119.300 -0.004 0.000 2.673 278 C HA 0.509 4.966 4.460 -0.005 0.000 0.264 278 C C 0.484 175.539 174.990 0.107 0.000 1.304 278 C CA -0.265 58.777 59.018 0.040 0.000 1.727 278 C CB -0.609 27.113 27.740 -0.030 0.000 1.932 278 C HN 0.867 nan 8.230 nan 0.000 0.563 279 M N 0.557 120.188 119.600 0.053 0.000 2.471 279 M HA 0.539 5.016 4.480 -0.005 0.000 0.284 279 M C -2.431 173.838 176.300 -0.052 0.000 1.203 279 M CA -0.585 54.775 55.300 0.100 0.000 0.915 279 M CB 2.047 34.706 32.600 0.100 0.000 1.734 279 M HN 0.262 nan 8.290 nan 0.000 0.485 280 L N 3.947 125.167 121.223 -0.006 0.000 2.349 280 L HA 0.604 4.941 4.340 -0.005 0.000 0.278 280 L C -1.247 175.629 176.870 0.010 0.000 0.996 280 L CA -0.383 54.383 54.840 -0.123 0.000 0.825 280 L CB 1.457 43.350 42.059 -0.276 0.000 1.243 280 L HN 0.740 nan 8.230 nan 0.000 0.412 281 K N 3.349 123.696 120.400 -0.089 0.000 2.213 281 K HA 0.537 4.854 4.320 -0.005 0.000 0.270 281 K C -0.680 175.753 176.600 -0.277 0.000 1.002 281 K CA -0.433 55.709 56.287 -0.241 0.000 0.868 281 K CB 1.276 33.549 32.500 -0.378 0.000 1.093 281 K HN 0.705 nan 8.250 nan 0.000 0.454 282 T N 0.188 114.568 114.554 -0.289 0.000 2.940 282 T HA 0.357 4.704 4.350 -0.005 0.000 0.288 282 T C -0.417 174.048 174.700 -0.391 0.000 1.033 282 T CA -0.837 61.134 62.100 -0.215 0.000 1.033 282 T CB 1.197 70.051 68.868 -0.023 0.000 1.079 282 T HN 0.525 nan 8.240 nan 0.000 0.496 283 H N 1.907 120.894 119.070 -0.139 0.000 2.645 283 H HA 0.354 4.907 4.556 -0.006 0.000 0.257 283 H C 0.746 175.965 175.328 -0.183 0.000 1.269 283 H CA -0.528 55.422 56.048 -0.163 0.000 1.409 283 H CB 1.230 30.906 29.762 -0.143 0.000 1.434 283 H HN 0.460 nan 8.280 nan 0.000 0.505 284 V N 1.784 121.605 119.914 -0.154 0.000 2.720 284 V HA -0.211 3.906 4.120 -0.005 0.000 0.256 284 V C 1.812 177.590 176.094 -0.527 0.000 1.082 284 V CA 2.157 64.243 62.300 -0.357 0.000 1.101 284 V CB -0.077 31.446 31.823 -0.501 0.000 0.693 284 V HN 0.696 nan 8.190 nan 0.000 0.479 285 D N -0.598 119.535 120.400 -0.444 0.000 2.363 285 D HA -0.060 4.576 4.640 -0.005 0.000 0.226 285 D C 1.407 177.699 176.300 -0.013 0.000 1.020 285 D CA 0.602 54.506 54.000 -0.160 0.000 0.892 285 D CB -0.103 40.688 40.800 -0.015 0.000 0.900 285 D HN 0.505 nan 8.370 nan 0.000 0.531 286 I N -0.479 120.072 120.570 -0.032 0.000 4.057 286 I HA 0.075 4.242 4.170 -0.005 0.000 0.334 286 I C 0.339 176.473 176.117 0.028 0.000 1.308 286 I CA -0.479 60.819 61.300 -0.004 0.000 1.125 286 I CB 0.450 38.435 38.000 -0.025 0.000 1.034 286 I HN -0.075 nan 8.210 nan 0.000 0.401 287 L N 2.308 123.558 121.223 0.045 0.000 2.385 287 L HA 0.172 4.508 4.340 -0.005 0.000 0.281 287 L C 1.178 178.123 176.870 0.125 0.000 1.106 287 L CA 0.519 55.410 54.840 0.085 0.000 0.856 287 L CB 0.069 42.202 42.059 0.124 0.000 1.186 287 L HN 0.046 nan 8.230 nan 0.000 0.453 288 N N 2.055 120.807 118.700 0.086 0.000 2.309 288 N HA -0.113 4.624 4.740 -0.005 0.000 0.182 288 N C 0.137 175.708 175.510 0.103 0.000 1.018 288 N CA 1.211 54.312 53.050 0.085 0.000 0.876 288 N CB -0.019 38.498 38.487 0.051 0.000 0.972 288 N HN 0.731 nan 8.380 nan 0.000 0.434 289 D N -0.919 119.540 120.400 0.098 0.000 2.788 289 D HA 0.006 4.643 4.640 -0.005 0.000 0.289 289 D C -0.212 176.141 176.300 0.087 0.000 1.340 289 D CA -0.780 53.267 54.000 0.080 0.000 0.831 289 D CB -1.243 39.574 40.800 0.029 0.000 1.103 289 D HN 0.001 nan 8.370 nan 0.000 0.476 290 F N 2.778 122.756 119.950 0.047 0.000 2.623 290 F HA 0.287 4.810 4.527 -0.007 0.000 0.383 290 F C 0.336 176.171 175.800 0.059 0.000 1.077 290 F CA 0.441 58.476 58.000 0.058 0.000 1.268 290 F CB 0.614 39.724 39.000 0.183 0.000 1.053 290 F HN 0.107 nan 8.300 nan 0.000 0.571 291 T N 3.688 117.640 114.554 -1.004 0.000 2.864 291 T HA 0.372 4.719 4.350 -0.005 0.000 0.299 291 T C 0.629 174.600 174.700 -1.216 0.000 1.166 291 T CA -0.968 60.583 62.100 -0.916 0.000 1.007 291 T CB 1.218 69.873 68.868 -0.354 0.000 1.219 291 T HN 0.649 nan 8.240 nan 0.000 0.506 292 L N 0.385 121.234 121.223 -0.623 0.000 2.191 292 L HA 0.009 4.345 4.340 -0.005 0.000 0.212 292 L C 2.339 179.056 176.870 -0.254 0.000 1.103 292 L CA 1.562 56.220 54.840 -0.304 0.000 0.769 292 L CB -0.471 41.596 42.059 0.013 0.000 0.908 292 L HN 0.841 nan 8.230 nan 0.000 0.438 293 D N -0.456 119.803 120.400 -0.235 0.000 2.144 293 D HA -0.156 4.480 4.640 -0.005 0.000 0.200 293 D C 2.147 178.330 176.300 -0.195 0.000 0.978 293 D CA 0.815 54.717 54.000 -0.164 0.000 0.833 293 D CB 0.234 40.959 40.800 -0.125 0.000 0.961 293 D HN 0.008 nan 8.370 nan 0.000 0.470 294 V N 0.492 120.236 119.914 -0.283 0.000 2.332 294 V HA -0.264 3.853 4.120 -0.005 0.000 0.248 294 V C 2.387 178.327 176.094 -0.256 0.000 1.055 294 V CA 1.279 63.427 62.300 -0.253 0.000 1.038 294 V CB -0.409 31.238 31.823 -0.295 0.000 0.651 294 V HN 0.374 nan 8.190 nan 0.000 0.450 295 M N -0.343 119.040 119.600 -0.360 0.000 2.175 295 M HA -0.137 4.340 4.480 -0.005 0.000 0.264 295 M C 2.180 178.381 176.300 -0.165 0.000 1.063 295 M CA 1.625 56.695 55.300 -0.385 0.000 1.119 295 M CB -1.133 31.052 32.600 -0.692 0.000 1.377 295 M HN 0.379 nan 8.290 nan 0.000 0.415 296 K N 0.583 120.913 120.400 -0.116 0.000 2.032 296 K HA -0.185 4.131 4.320 -0.005 0.000 0.209 296 K C 1.749 178.320 176.600 -0.049 0.000 1.048 296 K CA 1.387 57.645 56.287 -0.049 0.000 0.927 296 K CB 0.097 32.569 32.500 -0.045 0.000 0.712 296 K HN 0.197 nan 8.250 nan 0.000 0.441 297 E N 0.778 120.937 120.200 -0.068 0.000 2.110 297 E HA -0.187 4.160 4.350 -0.005 0.000 0.193 297 E C 2.041 178.626 176.600 -0.025 0.000 0.988 297 E CA 0.730 57.102 56.400 -0.047 0.000 0.804 297 E CB -0.225 29.444 29.700 -0.051 0.000 0.745 297 E HN 0.271 nan 8.360 nan 0.000 0.458 298 L N 1.049 122.252 121.223 -0.033 0.000 2.056 298 L HA -0.099 4.238 4.340 -0.005 0.000 0.207 298 L C 2.206 179.093 176.870 0.028 0.000 1.078 298 L CA 1.257 56.113 54.840 0.026 0.000 0.749 298 L CB -0.392 41.668 42.059 0.001 0.000 0.901 298 L HN 0.022 nan 8.230 nan 0.000 0.433 299 I N -1.095 119.477 120.570 0.004 0.000 2.226 299 I HA -0.323 3.844 4.170 -0.005 0.000 0.245 299 I C 2.198 178.270 176.117 -0.075 0.000 1.100 299 I CA 1.657 62.949 61.300 -0.013 0.000 1.374 299 I CB -0.661 37.358 38.000 0.032 0.000 1.057 299 I HN 0.269 nan 8.210 nan 0.000 0.413 300 T N 1.307 115.825 114.554 -0.059 0.000 2.720 300 T HA -0.162 4.185 4.350 -0.005 0.000 0.268 300 T C 1.913 176.538 174.700 -0.125 0.000 1.037 300 T CA 1.377 63.428 62.100 -0.081 0.000 1.144 300 T CB -0.317 68.516 68.868 -0.058 0.000 0.864 300 T HN 0.256 nan 8.240 nan 0.000 0.444 301 L N 0.611 121.786 121.223 -0.080 0.000 2.093 301 L HA -0.031 4.306 4.340 -0.005 0.000 0.208 301 L C 3.053 179.751 176.870 -0.287 0.000 1.085 301 L CA 1.068 55.879 54.840 -0.049 0.000 0.755 301 L CB -0.683 41.498 42.059 0.203 0.000 0.904 301 L HN 0.230 nan 8.230 nan 0.000 0.435 302 A N -0.022 122.466 122.820 -0.554 0.000 1.908 302 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 302 A C 1.497 178.689 177.584 -0.654 0.000 1.181 302 A CA 1.160 52.450 52.037 -1.246 0.000 0.627 302 A CB -0.302 18.261 19.000 -0.728 0.000 0.818 302 A HN 0.279 nan 8.150 nan 0.000 0.445 306 E N 0.474 120.661 120.200 -0.021 0.000 2.689 306 E HA -0.162 4.185 4.350 -0.005 0.000 0.165 306 E C -1.018 175.637 176.600 0.093 0.000 1.609 306 E CA 0.824 57.210 56.400 -0.024 0.000 0.674 306 E CB -1.672 28.040 29.700 0.020 0.000 1.103 306 E HN 0.351 nan 8.360 nan 0.000 0.373 307 F N -1.500 118.481 119.950 0.051 0.000 2.626 307 F HA 0.717 5.241 4.527 -0.005 0.000 0.311 307 F C -0.804 175.026 175.800 0.050 0.000 1.088 307 F CA -1.648 56.376 58.000 0.040 0.000 0.949 307 F CB 0.695 39.720 39.000 0.042 0.000 1.322 307 F HN -0.101 nan 8.300 nan 0.000 0.461 308 L N 2.426 123.826 121.223 0.296 0.000 2.421 308 L HA 0.494 4.830 4.340 -0.005 0.000 0.263 308 L C -0.170 176.918 176.870 0.365 0.000 1.122 308 L CA -0.329 54.646 54.840 0.225 0.000 0.804 308 L CB 1.044 43.185 42.059 0.136 0.000 1.150 308 L HN 0.582 nan 8.230 nan 0.000 0.457 309 I N 2.303 123.058 120.570 0.308 0.000 2.354 309 I HA 0.243 4.410 4.170 -0.005 0.000 0.292 309 I C -1.043 175.289 176.117 0.358 0.000 0.989 309 I CA -0.380 61.138 61.300 0.363 0.000 1.188 309 I CB 1.211 39.453 38.000 0.404 0.000 1.342 309 I HN 0.310 nan 8.210 nan 0.000 0.457 310 F N 6.985 127.014 119.950 0.132 0.000 2.445 310 F HA 0.453 4.976 4.527 -0.006 0.000 0.348 310 F C -0.186 175.641 175.800 0.045 0.000 1.125 310 F CA -1.517 56.514 58.000 0.051 0.000 0.983 310 F CB 1.104 40.101 39.000 -0.005 0.000 1.198 310 F HN 0.394 nan 8.300 nan 0.000 0.436 311 E N 3.990 124.296 120.200 0.177 0.000 2.152 311 E HA 0.129 4.476 4.350 -0.005 0.000 0.285 311 E C -0.800 175.633 176.600 -0.279 0.000 1.043 311 E CA -0.009 56.352 56.400 -0.065 0.000 0.839 311 E CB 0.512 30.221 29.700 0.015 0.000 1.069 311 E HN 0.505 nan 8.360 nan 0.000 0.399 312 D N 3.929 123.942 120.400 -0.645 0.000 2.845 312 D HA 0.045 4.682 4.640 -0.005 0.000 0.235 312 D C 0.693 176.846 176.300 -0.246 0.000 1.158 312 D CA -0.095 53.533 54.000 -0.620 0.000 0.990 312 D CB -0.012 40.208 40.800 -0.967 0.000 1.094 312 D HN 0.347 nan 8.370 nan 0.000 0.486 313 R N 1.732 122.081 120.500 -0.251 0.000 2.240 313 R HA 0.083 4.419 4.340 -0.005 0.000 0.203 313 R C 0.373 176.441 176.300 -0.386 0.000 1.011 313 R CA 0.356 56.217 56.100 -0.398 0.000 1.007 313 R CB -0.277 29.536 30.300 -0.811 0.000 0.911 313 R HN 0.103 nan 8.270 nan 0.000 0.468 314 K N 0.942 121.197 120.400 -0.242 0.000 3.451 314 K HA -0.202 4.115 4.320 -0.005 0.000 0.273 314 K C -0.985 175.563 176.600 -0.087 0.000 0.944 314 K CA 0.461 56.647 56.287 -0.168 0.000 0.734 314 K CB -1.874 30.557 32.500 -0.115 0.000 1.437 314 K HN 0.107 nan 8.250 nan 0.000 0.454 315 F N 0.580 120.524 119.950 -0.010 0.000 2.629 315 F HA -0.028 4.497 4.527 -0.003 0.000 0.377 315 F C 1.387 177.229 175.800 0.070 0.000 1.101 315 F CA 1.095 59.104 58.000 0.015 0.000 1.301 315 F CB 0.617 39.591 39.000 -0.044 0.000 1.062 315 F HN 0.376 nan 8.300 nan 0.000 0.583 316 A N 1.863 124.846 122.820 0.271 0.000 2.639 316 A HA 0.207 4.524 4.320 -0.005 0.000 0.221 316 A C -0.429 177.245 177.584 0.149 0.000 0.879 316 A CA -0.430 51.739 52.037 0.221 0.000 1.189 316 A CB -0.261 18.892 19.000 0.255 0.000 1.231 316 A HN 0.611 nan 8.150 nan 0.000 0.457 317 D N 0.115 120.601 120.400 0.145 0.000 2.525 317 D HA 0.519 5.155 4.640 -0.005 0.000 0.249 317 D C 0.481 176.824 176.300 0.071 0.000 1.072 317 D CA -0.360 53.700 54.000 0.101 0.000 1.067 317 D CB 1.610 42.476 40.800 0.111 0.000 1.282 317 D HN 0.458 nan 8.370 nan 0.000 0.587 318 I N -1.555 119.045 120.570 0.050 0.000 2.938 318 I HA 0.267 4.434 4.170 -0.005 0.000 0.285 318 I C 1.487 177.616 176.117 0.021 0.000 1.182 318 I CA -0.306 61.012 61.300 0.031 0.000 1.388 318 I CB 0.505 38.519 38.000 0.024 0.000 1.390 318 I HN 0.392 nan 8.210 nan 0.000 0.600 319 G N 3.275 112.077 108.800 0.003 0.000 2.469 319 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.219 319 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.219 319 G C 1.327 176.219 174.900 -0.013 0.000 1.150 319 G CA 1.152 46.243 45.100 -0.015 0.000 0.763 319 G HN 0.939 nan 8.290 nan 0.000 0.561 320 N N -0.140 118.559 118.700 -0.002 0.000 2.223 320 N HA -0.101 4.635 4.740 -0.005 0.000 0.185 320 N C 2.017 177.533 175.510 0.011 0.000 1.016 320 N CA 1.623 54.673 53.050 0.000 0.000 0.863 320 N CB 0.000 38.490 38.487 0.004 0.000 0.983 320 N HN 0.267 nan 8.380 nan 0.000 0.429 321 T N 0.569 115.138 114.554 0.024 0.000 2.852 321 T HA -0.050 4.296 4.350 -0.005 0.000 0.256 321 T C 2.057 176.793 174.700 0.059 0.000 1.038 321 T CA 1.184 63.311 62.100 0.045 0.000 1.141 321 T CB -0.184 68.718 68.868 0.057 0.000 0.869 321 T HN 0.287 nan 8.240 nan 0.000 0.439 322 V N 2.334 122.273 119.914 0.042 0.000 2.490 322 V HA -0.203 3.914 4.120 -0.005 0.000 0.250 322 V C 2.294 178.345 176.094 -0.070 0.000 1.061 322 V CA 1.911 64.214 62.300 0.006 0.000 1.064 322 V CB -1.061 30.715 31.823 -0.078 0.000 0.670 322 V HN 0.602 nan 8.190 nan 0.000 0.461 323 K N 1.356 121.733 120.400 -0.039 0.000 2.097 323 K HA -0.184 4.133 4.320 -0.005 0.000 0.206 323 K C 2.104 178.717 176.600 0.022 0.000 1.049 323 K CA 1.869 58.145 56.287 -0.017 0.000 0.933 323 K CB -0.493 31.988 32.500 -0.031 0.000 0.717 323 K HN 0.483 nan 8.250 nan 0.000 0.442 324 K N 0.924 121.346 120.400 0.037 0.000 2.103 324 K HA -0.081 4.236 4.320 -0.005 0.000 0.204 324 K C 2.344 179.010 176.600 0.110 0.000 1.052 324 K CA 1.487 57.807 56.287 0.055 0.000 0.945 324 K CB -0.051 32.478 32.500 0.048 0.000 0.722 324 K HN 0.275 nan 8.250 nan 0.000 0.443 325 Q N -0.409 119.492 119.800 0.169 0.000 2.224 325 Q HA -0.173 4.163 4.340 -0.005 0.000 0.203 325 Q C 1.734 177.996 176.000 0.437 0.000 0.970 325 Q CA 1.182 57.165 55.803 0.301 0.000 0.865 325 Q CB -0.068 28.917 28.738 0.412 0.000 0.922 325 Q HN 0.325 nan 8.270 nan 0.000 0.445 326 Y N 1.064 121.427 120.300 0.105 0.000 2.269 326 Y HA -0.062 4.486 4.550 -0.003 0.000 0.294 326 Y C 1.950 177.870 175.900 0.032 0.000 1.120 326 Y CA 1.288 59.406 58.100 0.030 0.000 1.159 326 Y CB 0.092 38.339 38.460 -0.354 0.000 1.024 326 Y HN 0.043 nan 8.280 nan 0.000 0.532 327 E N -0.522 119.678 120.200 0.001 0.000 2.140 327 E HA 0.143 4.490 4.350 -0.005 0.000 0.191 327 E C 1.245 177.848 176.600 0.005 0.000 0.973 327 E CA 0.584 56.922 56.400 -0.103 0.000 0.829 327 E CB -0.088 29.545 29.700 -0.111 0.000 0.781 327 E HN 0.446 nan 8.360 nan 0.000 0.466 328 G N -0.663 108.173 108.800 0.059 0.000 3.039 328 G HA2 0.505 4.462 3.960 -0.005 0.000 0.159 328 G HA3 0.505 4.462 3.960 -0.005 0.000 0.159 328 G C 0.294 175.243 174.900 0.081 0.000 1.284 328 G CA -0.158 44.979 45.100 0.061 0.000 0.996 328 G HN 0.468 nan 8.290 nan 0.000 0.592 329 G N -0.717 108.107 108.800 0.041 0.000 2.641 329 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.254 329 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.254 329 G C 1.145 176.035 174.900 -0.016 0.000 1.315 329 G CA 0.899 45.993 45.100 -0.010 0.000 0.907 329 G HN 1.613 nan 8.290 nan 0.000 0.572 330 I N -3.380 117.100 120.570 -0.150 0.000 2.617 330 I HA 0.229 4.396 4.170 -0.005 0.000 0.256 330 I C 2.297 178.461 176.117 0.079 0.000 1.167 330 I CA 1.453 62.699 61.300 -0.090 0.000 1.469 330 I CB -0.308 37.572 38.000 -0.199 0.000 1.098 330 I HN 0.265 nan 8.210 nan 0.000 0.436 331 F N 1.839 121.834 119.950 0.074 0.000 2.416 331 F HA 0.191 4.715 4.527 -0.006 0.000 0.296 331 F C 1.142 177.192 175.800 0.417 0.000 1.099 331 F CA -0.248 57.806 58.000 0.090 0.000 1.427 331 F CB -0.673 38.306 39.000 -0.035 0.000 1.079 331 F HN 0.012 nan 8.300 nan 0.000 0.536 332 K N 0.473 121.120 120.400 0.412 0.000 3.278 332 K HA -0.248 4.069 4.320 -0.005 0.000 0.270 332 K C 1.016 177.695 176.600 0.133 0.000 0.955 332 K CA 0.166 56.616 56.287 0.271 0.000 0.723 332 K CB -1.884 30.793 32.500 0.295 0.000 1.382 332 K HN 0.344 nan 8.250 nan 0.000 0.461 333 I N 0.165 120.764 120.570 0.048 0.000 2.194 333 I HA -0.347 3.819 4.170 -0.005 0.000 0.246 333 I C 2.505 178.232 176.117 -0.649 0.000 1.093 333 I CA 1.883 62.910 61.300 -0.456 0.000 1.355 333 I CB -0.276 37.707 38.000 -0.028 0.000 1.046 333 I HN 0.578 nan 8.210 nan 0.000 0.413 334 A N -0.299 122.301 122.820 -0.366 0.000 2.070 334 A HA -0.156 4.161 4.320 -0.005 0.000 0.220 334 A C 2.393 179.810 177.584 -0.279 0.000 1.159 334 A CA 1.834 53.586 52.037 -0.475 0.000 0.656 334 A CB -0.527 17.926 19.000 -0.911 0.000 0.800 334 A HN 0.406 nan 8.150 nan 0.000 0.453 335 S N -1.153 114.426 115.700 -0.201 0.000 2.453 335 S HA -0.071 4.396 4.470 -0.005 0.000 0.231 335 S C 1.330 176.000 174.600 0.117 0.000 1.005 335 S CA 1.014 59.211 58.200 -0.005 0.000 0.949 335 S CB -0.330 62.943 63.200 0.121 0.000 0.774 335 S HN 1.022 nan 8.310 nan 0.000 0.510 336 W N -0.288 121.079 121.300 0.112 0.000 2.520 336 W HA 0.606 5.264 4.660 -0.004 0.000 0.272 336 W C -0.061 176.537 176.519 0.132 0.000 0.984 336 W CA -0.282 57.130 57.345 0.113 0.000 1.314 336 W CB -0.060 29.475 29.460 0.125 0.000 0.945 336 W HN 0.087 nan 8.180 nan 0.000 0.596 337 A N 2.737 125.452 122.820 -0.175 0.000 2.276 337 A HA 0.256 4.573 4.320 -0.005 0.000 0.300 337 A C 0.974 178.614 177.584 0.093 0.000 1.235 337 A CA -0.117 51.909 52.037 -0.019 0.000 0.867 337 A CB 0.509 19.328 19.000 -0.302 0.000 1.137 337 A HN 0.131 nan 8.150 nan 0.000 0.527 338 D N 1.710 122.203 120.400 0.155 0.000 2.117 338 D HA -0.051 4.585 4.640 -0.005 0.000 0.197 338 D C 0.307 176.656 176.300 0.082 0.000 0.987 338 D CA 1.502 55.573 54.000 0.120 0.000 0.829 338 D CB 0.130 40.996 40.800 0.112 0.000 0.961 338 D HN 0.509 nan 8.370 nan 0.000 0.460 339 L N 0.388 121.663 121.223 0.087 0.000 2.370 339 L HA 0.414 4.751 4.340 -0.005 0.000 0.266 339 L C -0.194 176.758 176.870 0.136 0.000 1.002 339 L CA -0.926 53.905 54.840 -0.015 0.000 0.818 339 L CB 2.637 44.569 42.059 -0.213 0.000 1.325 339 L HN -0.208 nan 8.230 nan 0.000 0.418 340 V N -1.285 118.647 119.914 0.030 0.000 3.158 340 V HA 0.752 4.869 4.120 -0.005 0.000 0.311 340 V C -1.207 174.916 176.094 0.048 0.000 1.181 340 V CA -0.724 61.673 62.300 0.161 0.000 1.054 340 V CB 2.066 33.974 31.823 0.142 0.000 1.085 340 V HN 0.898 nan 8.190 nan 0.000 0.446 341 N N 0.317 119.125 118.700 0.180 0.000 2.469 341 N HA 0.895 5.631 4.740 -0.005 0.000 0.286 341 N C -0.814 174.742 175.510 0.078 0.000 1.275 341 N CA -0.277 52.806 53.050 0.056 0.000 0.790 341 N CB 2.125 40.684 38.487 0.120 0.000 1.446 341 N HN 1.513 nan 8.380 nan 0.000 0.501 342 A N -0.234 122.585 122.820 -0.002 0.000 2.520 342 A HA 0.476 4.793 4.320 -0.005 0.000 0.298 342 A C -1.260 176.317 177.584 -0.012 0.000 1.051 342 A CA -0.716 51.346 52.037 0.042 0.000 0.690 342 A CB 0.872 19.911 19.000 0.065 0.000 1.281 342 A HN 0.725 nan 8.150 nan 0.000 0.402 343 H N 1.193 120.329 119.070 0.110 0.000 2.629 343 H HA 0.251 4.803 4.556 -0.006 0.000 0.357 343 H C 1.410 176.787 175.328 0.082 0.000 1.121 343 H CA 0.969 57.091 56.048 0.124 0.000 1.406 343 H CB 1.720 31.565 29.762 0.138 0.000 1.456 343 H HN 0.658 nan 8.280 nan 0.000 0.579 344 V N 0.866 120.908 119.914 0.214 0.000 3.647 344 V HA -0.006 4.111 4.120 -0.005 0.000 0.279 344 V C 1.986 178.054 176.094 -0.043 0.000 1.314 344 V CA 0.381 62.687 62.300 0.010 0.000 1.125 344 V CB -0.414 31.337 31.823 -0.120 0.000 0.907 344 V HN 0.459 nan 8.190 nan 0.000 0.434 345 V N 2.260 122.221 119.914 0.080 0.000 2.469 345 V HA -0.076 4.041 4.120 -0.005 0.000 0.251 345 V C 0.430 176.547 176.094 0.038 0.000 1.064 345 V CA 2.789 65.139 62.300 0.083 0.000 1.066 345 V CB -1.023 30.908 31.823 0.181 0.000 0.667 345 V HN 0.628 nan 8.190 nan 0.000 0.461 346 P HA 0.258 nan 4.420 nan 0.000 0.237 346 P C 0.628 177.932 177.300 0.005 0.000 1.178 346 P CA 1.203 64.321 63.100 0.029 0.000 0.766 346 P CB -0.445 31.279 31.700 0.041 0.000 0.876 347 G N -0.132 108.658 108.800 -0.016 0.000 2.757 347 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.638 347 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.638 347 G C 0.885 175.765 174.900 -0.034 0.000 1.344 347 G CA -0.080 45.004 45.100 -0.026 0.000 0.855 347 G HN 0.185 nan 8.290 nan 0.000 0.537 348 S N -0.651 115.030 115.700 -0.032 0.000 2.507 348 S HA 0.141 4.608 4.470 -0.005 0.000 0.235 348 S C 2.517 177.060 174.600 -0.096 0.000 0.988 348 S CA 1.569 59.721 58.200 -0.079 0.000 0.944 348 S CB -0.252 62.950 63.200 0.003 0.000 0.762 348 S HN 2.214 nan 8.310 nan 0.000 0.526 349 G N 1.417 110.194 108.800 -0.040 0.000 2.475 349 G HA2 -0.182 3.774 3.960 -0.005 0.000 0.220 349 G HA3 -0.182 3.774 3.960 -0.005 0.000 0.220 349 G C 1.391 176.262 174.900 -0.049 0.000 1.125 349 G CA 0.818 45.898 45.100 -0.033 0.000 0.755 349 G HN 0.493 nan 8.290 nan 0.000 0.565 350 V N 0.395 120.283 119.914 -0.044 0.000 2.343 350 V HA -0.175 3.942 4.120 -0.005 0.000 0.247 350 V C 2.957 179.007 176.094 -0.074 0.000 1.051 350 V CA 2.122 64.400 62.300 -0.036 0.000 1.036 350 V CB -0.198 31.631 31.823 0.010 0.000 0.654 350 V HN 0.227 nan 8.190 nan 0.000 0.451 351 V N -0.084 119.758 119.914 -0.120 0.000 2.379 351 V HA -0.231 3.885 4.120 -0.005 0.000 0.245 351 V C 2.433 178.455 176.094 -0.118 0.000 1.044 351 V CA 2.397 64.621 62.300 -0.128 0.000 1.036 351 V CB -0.805 30.817 31.823 -0.335 0.000 0.664 351 V HN 0.577 nan 8.190 nan 0.000 0.453 352 K N 0.391 120.706 120.400 -0.141 0.000 2.063 352 K HA -0.162 4.155 4.320 -0.005 0.000 0.208 352 K C 2.153 178.700 176.600 -0.089 0.000 1.048 352 K CA 1.688 57.934 56.287 -0.068 0.000 0.928 352 K CB -0.576 31.915 32.500 -0.014 0.000 0.713 352 K HN 0.501 nan 8.250 nan 0.000 0.442 353 G N 1.123 109.872 108.800 -0.085 0.000 2.404 353 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.215 353 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.215 353 G C 1.485 176.312 174.900 -0.121 0.000 1.174 353 G CA 0.595 45.644 45.100 -0.086 0.000 0.780 353 G HN 0.200 nan 8.290 nan 0.000 0.537 354 L N 0.882 122.013 121.223 -0.153 0.000 2.046 354 L HA -0.158 4.179 4.340 -0.005 0.000 0.208 354 L C 3.224 179.901 176.870 -0.322 0.000 1.077 354 L CA 1.747 56.485 54.840 -0.170 0.000 0.747 354 L CB -0.500 41.449 42.059 -0.183 0.000 0.896 354 L HN 0.487 nan 8.230 nan 0.000 0.432 355 Q N 0.142 119.605 119.800 -0.563 0.000 2.224 355 Q HA -0.259 4.078 4.340 -0.005 0.000 0.203 355 Q C 1.874 177.584 176.000 -0.483 0.000 0.970 355 Q CA 1.534 56.743 55.803 -0.990 0.000 0.865 355 Q CB -0.395 27.932 28.738 -0.685 0.000 0.922 355 Q HN 0.536 nan 8.270 nan 0.000 0.445 356 E N 0.581 120.621 120.200 -0.267 0.000 2.160 356 E HA -0.185 4.162 4.350 -0.005 0.000 0.195 356 E C 1.622 178.122 176.600 -0.166 0.000 0.991 356 E CA 1.609 57.908 56.400 -0.168 0.000 0.810 356 E CB 0.210 29.845 29.700 -0.109 0.000 0.742 356 E HN 0.366 nan 8.360 nan 0.000 0.466 357 V N -0.500 119.308 119.914 -0.177 0.000 2.575 357 V HA 0.034 4.151 4.120 -0.005 0.000 0.242 357 V C 2.254 178.211 176.094 -0.228 0.000 1.045 357 V CA 1.396 63.575 62.300 -0.201 0.000 1.065 357 V CB 0.061 31.731 31.823 -0.254 0.000 0.717 357 V HN 0.424 nan 8.190 nan 0.000 0.467 358 G N -0.280 108.402 108.800 -0.197 0.000 2.421 358 G HA2 -0.104 3.852 3.960 -0.005 0.000 0.217 358 G HA3 -0.104 3.852 3.960 -0.005 0.000 0.217 358 G C 1.573 176.429 174.900 -0.072 0.000 1.143 358 G CA 0.504 45.580 45.100 -0.040 0.000 0.784 358 G HN 0.394 nan 8.290 nan 0.000 0.541 359 L N 0.788 121.851 121.223 -0.267 0.000 1.994 359 L HA -0.035 4.302 4.340 -0.005 0.000 0.208 359 L C 0.146 176.934 176.870 -0.136 0.000 1.071 359 L CA 1.155 55.907 54.840 -0.146 0.000 0.745 359 L CB -1.134 40.821 42.059 -0.174 0.000 0.892 359 L HN 0.155 nan 8.230 nan 0.000 0.431 360 P HA -0.168 nan 4.420 nan 0.000 0.218 360 P C 1.537 178.899 177.300 0.103 0.000 1.148 360 P CA 1.410 64.493 63.100 -0.028 0.000 0.822 360 P CB 0.059 31.737 31.700 -0.037 0.000 0.784 361 L N -2.907 118.359 121.223 0.070 0.000 2.611 361 L HA 0.124 4.461 4.340 -0.005 0.000 0.229 361 L C 0.014 177.042 176.870 0.264 0.000 1.137 361 L CA 0.007 54.928 54.840 0.135 0.000 0.901 361 L CB -1.122 40.938 42.059 0.002 0.000 1.098 361 L HN 0.112 nan 8.230 nan 0.000 0.456 362 H N -0.625 118.489 119.070 0.073 0.000 2.839 362 H HA -0.125 4.426 4.556 -0.009 0.000 0.298 362 H C 0.177 175.624 175.328 0.198 0.000 1.224 362 H CA 0.202 56.320 56.048 0.117 0.000 1.144 362 H CB -1.169 28.628 29.762 0.060 0.000 1.372 362 H HN 0.190 nan 8.280 nan 0.000 0.408 363 R N -0.029 120.666 120.500 0.325 0.000 2.691 363 R HA 0.807 5.144 4.340 -0.005 0.000 0.259 363 R C 1.043 177.513 176.300 0.283 0.000 1.048 363 R CA -0.135 56.156 56.100 0.317 0.000 1.086 363 R CB 1.140 31.665 30.300 0.375 0.000 1.166 363 R HN 0.289 nan 8.270 nan 0.000 0.526 364 G N -1.080 107.692 108.800 -0.047 0.000 2.569 364 G HA2 0.525 4.482 3.960 -0.005 0.000 0.300 364 G HA3 0.525 4.482 3.960 -0.005 0.000 0.300 364 G C -1.358 173.115 174.900 -0.712 0.000 1.269 364 G CA -0.322 44.444 45.100 -0.557 0.000 0.959 364 G HN 0.565 nan 8.290 nan 0.000 0.478 365 C N 0.593 119.268 119.300 -1.042 0.000 2.712 365 C HA 0.821 5.278 4.460 -0.005 0.000 0.308 365 C C -0.681 173.949 174.990 -0.600 0.000 1.201 365 C CA -0.717 57.798 59.018 -0.839 0.000 1.554 365 C CB 0.293 27.321 27.740 -1.188 0.000 2.117 365 C HN 0.640 nan 8.230 nan 0.000 0.480 366 L N 5.179 126.128 121.223 -0.455 0.000 2.329 366 L HA 0.603 4.940 4.340 -0.005 0.000 0.279 366 L C -0.520 176.197 176.870 -0.253 0.000 1.014 366 L CA -0.472 54.131 54.840 -0.395 0.000 0.814 366 L CB 1.387 43.196 42.059 -0.416 0.000 1.257 366 L HN 0.494 nan 8.230 nan 0.000 0.424 367 L N 4.006 125.094 121.223 -0.224 0.000 2.309 367 L HA 0.476 4.812 4.340 -0.005 0.000 0.282 367 L C -0.213 176.717 176.870 0.101 0.000 1.036 367 L CA -0.612 54.198 54.840 -0.049 0.000 0.806 367 L CB 1.879 43.928 42.059 -0.015 0.000 1.220 367 L HN 0.497 nan 8.230 nan 0.000 0.429 368 I N 2.880 123.507 120.570 0.095 0.000 2.329 368 I HA 0.084 4.251 4.170 -0.005 0.000 0.295 368 I C 1.067 177.339 176.117 0.258 0.000 1.109 368 I CA 0.174 61.559 61.300 0.143 0.000 1.297 368 I CB 1.227 39.245 38.000 0.030 0.000 1.433 368 I HN 0.789 nan 8.210 nan 0.000 0.509 369 A N 5.667 128.634 122.820 0.246 0.000 1.997 369 A HA 0.192 4.509 4.320 -0.005 0.000 0.212 369 A C 0.705 178.396 177.584 0.179 0.000 1.178 369 A CA 0.706 52.863 52.037 0.200 0.000 0.698 369 A CB 0.202 19.225 19.000 0.038 0.000 0.842 369 A HN 0.684 nan 8.150 nan 0.000 0.458 370 E N -1.364 118.920 120.200 0.140 0.000 2.390 370 E HA 0.618 4.965 4.350 -0.005 0.000 0.277 370 E C -1.407 175.246 176.600 0.087 0.000 0.939 370 E CA -0.544 55.908 56.400 0.087 0.000 0.769 370 E CB 1.903 31.634 29.700 0.052 0.000 1.251 370 E HN 0.248 nan 8.360 nan 0.000 0.450 371 M N 0.802 120.433 119.600 0.051 0.000 2.662 371 M HA 0.234 4.711 4.480 -0.005 0.000 0.310 371 M C 0.782 177.097 176.300 0.025 0.000 1.204 371 M CA -0.640 54.692 55.300 0.052 0.000 0.891 371 M CB 2.031 34.662 32.600 0.052 0.000 1.732 371 M HN 0.645 nan 8.290 nan 0.000 0.467 372 S N -0.866 114.850 115.700 0.026 0.000 2.527 372 S HA 0.040 4.507 4.470 -0.005 0.000 0.222 372 S C 0.641 175.225 174.600 -0.027 0.000 0.985 372 S CA -0.041 58.163 58.200 0.007 0.000 0.921 372 S CB -0.432 62.779 63.200 0.017 0.000 0.772 372 S HN 0.721 nan 8.310 nan 0.000 0.529 373 S N 2.406 118.090 115.700 -0.028 0.000 2.610 373 S HA 0.467 4.934 4.470 -0.005 0.000 0.273 373 S C 0.195 174.766 174.600 -0.049 0.000 1.274 373 S CA -0.428 57.743 58.200 -0.048 0.000 1.023 373 S CB 0.588 63.765 63.200 -0.039 0.000 0.962 373 S HN 0.489 nan 8.310 nan 0.000 0.523 374 T N -1.201 113.320 114.554 -0.056 0.000 2.867 374 T HA 0.473 4.820 4.350 -0.005 0.000 0.297 374 T C 1.340 176.012 174.700 -0.047 0.000 0.989 374 T CA -0.023 62.047 62.100 -0.049 0.000 1.159 374 T CB -0.167 68.672 68.868 -0.050 0.000 0.928 374 T HN 2.059 nan 8.240 nan 0.000 0.538 375 G N 2.099 110.871 108.800 -0.045 0.000 2.157 375 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.248 375 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.248 375 G C 0.292 175.153 174.900 -0.064 0.000 0.979 375 G CA 0.137 45.208 45.100 -0.050 0.000 0.650 375 G HN 1.406 nan 8.290 nan 0.000 0.529 376 S N -0.346 115.315 115.700 -0.066 0.000 2.593 376 S HA 0.255 4.721 4.470 -0.005 0.000 0.300 376 S C 1.649 176.176 174.600 -0.123 0.000 1.267 376 S CA 0.368 58.514 58.200 -0.089 0.000 1.065 376 S CB 0.192 63.352 63.200 -0.067 0.000 0.807 376 S HN 0.561 nan 8.310 nan 0.000 0.499 377 L N 3.903 125.011 121.223 -0.192 0.000 2.592 377 L HA 0.261 4.598 4.340 -0.005 0.000 0.227 377 L C 1.418 178.037 176.870 -0.419 0.000 1.127 377 L CA -0.009 54.683 54.840 -0.246 0.000 0.884 377 L CB -0.399 41.513 42.059 -0.245 0.000 1.065 377 L HN 0.753 nan 8.230 nan 0.000 0.457 378 A N 1.297 123.866 122.820 -0.418 0.000 3.056 378 A HA 0.424 4.741 4.320 -0.005 0.000 0.274 378 A C 0.521 178.053 177.584 -0.085 0.000 1.661 378 A CA -0.034 51.741 52.037 -0.437 0.000 1.363 378 A CB -0.851 18.027 19.000 -0.204 0.000 1.139 378 A HN 0.330 nan 8.150 nan 0.000 0.598 379 T N -3.021 111.508 114.554 -0.041 0.000 2.865 379 T HA 0.766 5.113 4.350 -0.005 0.000 0.294 379 T C 0.794 175.531 174.700 0.062 0.000 1.119 379 T CA 0.192 62.300 62.100 0.013 0.000 1.007 379 T CB 1.198 70.054 68.868 -0.020 0.000 1.225 379 T HN 2.011 nan 8.240 nan 0.000 0.515 380 G N 1.620 110.443 108.800 0.038 0.000 2.651 380 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.315 380 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.315 380 G C 0.540 175.473 174.900 0.055 0.000 1.258 380 G CA 0.919 46.040 45.100 0.036 0.000 1.002 380 G HN 0.837 nan 8.290 nan 0.000 0.551 381 D N -0.648 119.787 120.400 0.059 0.000 2.218 381 D HA -0.042 4.594 4.640 -0.005 0.000 0.204 381 D C 1.855 178.200 176.300 0.076 0.000 0.976 381 D CA 1.714 55.745 54.000 0.051 0.000 0.853 381 D CB -0.230 40.595 40.800 0.042 0.000 0.939 381 D HN 0.480 nan 8.370 nan 0.000 0.481 382 Y N 1.445 121.743 120.300 -0.004 0.000 2.145 382 Y HA -0.247 4.300 4.550 -0.005 0.000 0.286 382 Y C 2.349 178.251 175.900 0.003 0.000 1.145 382 Y CA 1.862 59.964 58.100 0.004 0.000 1.148 382 Y CB -0.223 38.241 38.460 0.006 0.000 0.981 382 Y HN -0.107 nan 8.280 nan 0.000 0.507 383 T N 0.610 115.307 114.554 0.238 0.000 2.746 383 T HA -0.175 4.171 4.350 -0.005 0.000 0.267 383 T C 1.833 176.528 174.700 -0.008 0.000 1.039 383 T CA 1.702 63.870 62.100 0.113 0.000 1.142 383 T CB -0.239 68.665 68.868 0.058 0.000 0.866 383 T HN 0.337 nan 8.240 nan 0.000 0.444 384 R N 0.878 121.372 120.500 -0.010 0.000 2.096 384 R HA 0.032 4.368 4.340 -0.005 0.000 0.235 384 R C 2.804 179.076 176.300 -0.047 0.000 1.127 384 R CA 1.235 57.312 56.100 -0.039 0.000 0.968 384 R CB -0.436 29.852 30.300 -0.021 0.000 0.861 384 R HN 0.368 nan 8.270 nan 0.000 0.440 385 A N 1.167 123.951 122.820 -0.060 0.000 1.930 385 A HA -0.083 4.234 4.320 -0.005 0.000 0.217 385 A C 2.350 179.887 177.584 -0.078 0.000 1.175 385 A CA 1.567 53.554 52.037 -0.085 0.000 0.627 385 A CB -0.513 18.399 19.000 -0.147 0.000 0.815 385 A HN 0.389 nan 8.150 nan 0.000 0.443 386 A N -0.498 122.271 122.820 -0.085 0.000 1.902 386 A HA 0.007 4.324 4.320 -0.005 0.000 0.217 386 A C 2.216 179.864 177.584 0.108 0.000 1.181 386 A CA 1.762 53.802 52.037 0.006 0.000 0.623 386 A CB -0.881 18.159 19.000 0.066 0.000 0.818 386 A HN 0.375 nan 8.150 nan 0.000 0.443 387 V N 0.058 119.974 119.914 0.004 0.000 2.295 387 V HA -0.258 3.858 4.120 -0.005 0.000 0.246 387 V C 2.639 178.744 176.094 0.018 0.000 1.049 387 V CA 2.281 64.569 62.300 -0.019 0.000 1.024 387 V CB -0.829 30.871 31.823 -0.205 0.000 0.648 387 V HN 0.680 nan 8.190 nan 0.000 0.447 388 R N -0.415 120.085 120.500 0.001 0.000 2.083 388 R HA -0.177 4.160 4.340 -0.005 0.000 0.237 388 R C 2.364 178.699 176.300 0.059 0.000 1.137 388 R CA 1.978 58.089 56.100 0.018 0.000 0.951 388 R CB -0.269 30.036 30.300 0.008 0.000 0.851 388 R HN 0.405 nan 8.270 nan 0.000 0.434 389 M N -0.121 119.522 119.600 0.071 0.000 2.108 389 M HA -0.162 4.315 4.480 -0.005 0.000 0.261 389 M C 2.420 178.831 176.300 0.185 0.000 1.066 389 M CA 1.847 57.229 55.300 0.135 0.000 1.107 389 M CB -0.238 32.388 32.600 0.044 0.000 1.356 389 M HN 0.369 nan 8.290 nan 0.000 0.406 390 A N 0.257 123.123 122.820 0.077 0.000 1.877 390 A HA -0.197 4.120 4.320 -0.005 0.000 0.216 390 A C 1.857 179.475 177.584 0.058 0.000 1.186 390 A CA 1.852 53.873 52.037 -0.027 0.000 0.620 390 A CB -0.763 18.044 19.000 -0.322 0.000 0.822 390 A HN 0.536 nan 8.150 nan 0.000 0.443 391 E N -0.261 119.941 120.200 0.003 0.000 2.118 391 E HA -0.205 4.142 4.350 -0.005 0.000 0.195 391 E C 1.758 178.439 176.600 0.135 0.000 0.992 391 E CA 1.412 57.886 56.400 0.124 0.000 0.804 391 E CB -0.167 29.572 29.700 0.065 0.000 0.741 391 E HN 0.735 nan 8.360 nan 0.000 0.458 392 E N -0.424 119.825 120.200 0.082 0.000 2.481 392 E HA -0.056 4.291 4.350 -0.005 0.000 0.195 392 E C 0.099 176.517 176.600 -0.304 0.000 1.047 392 E CA 0.411 56.770 56.400 -0.069 0.000 0.867 392 E CB 0.199 29.857 29.700 -0.071 0.000 0.858 392 E HN 0.346 nan 8.360 nan 0.000 0.513 393 H N -1.229 117.899 119.070 0.096 0.000 2.676 393 H HA 0.098 4.650 4.556 -0.007 0.000 0.238 393 H C 1.007 176.424 175.328 0.147 0.000 1.276 393 H CA -0.108 56.007 56.048 0.111 0.000 0.983 393 H CB 0.570 30.396 29.762 0.106 0.000 2.000 393 H HN 0.027 nan 8.280 nan 0.000 0.584 394 S N -0.809 115.016 115.700 0.209 0.000 2.515 394 S HA -0.160 4.307 4.470 -0.005 0.000 0.231 394 S C 1.760 176.460 174.600 0.166 0.000 0.987 394 S CA 0.900 59.220 58.200 0.199 0.000 0.936 394 S CB 0.268 63.566 63.200 0.164 0.000 0.766 394 S HN 0.582 nan 8.310 nan 0.000 0.528 395 E N -0.498 119.810 120.200 0.180 0.000 2.268 395 E HA -0.053 4.293 4.350 -0.005 0.000 0.195 395 E C 1.218 178.052 176.600 0.389 0.000 0.995 395 E CA 0.866 57.385 56.400 0.198 0.000 0.836 395 E CB -0.015 29.754 29.700 0.115 0.000 0.763 395 E HN 0.672 nan 8.360 nan 0.000 0.491 396 F N -0.578 119.457 119.950 0.143 0.000 2.658 396 F HA 0.222 4.749 4.527 -0.000 0.000 0.293 396 F C 0.045 175.777 175.800 -0.113 0.000 0.986 396 F CA -0.181 57.851 58.000 0.053 0.000 1.182 396 F CB 0.743 39.768 39.000 0.041 0.000 0.965 396 F HN -0.321 nan 8.300 nan 0.000 0.659 397 V N 3.533 123.372 119.914 -0.125 0.000 2.427 397 V HA 0.151 4.268 4.120 -0.005 0.000 0.268 397 V C 1.158 177.132 176.094 -0.200 0.000 1.046 397 V CA 0.380 62.517 62.300 -0.271 0.000 0.970 397 V CB 0.791 32.552 31.823 -0.104 0.000 1.001 397 V HN 0.226 nan 8.190 nan 0.000 0.476 398 V N 2.185 121.873 119.914 -0.376 0.000 3.578 398 V HA 0.804 4.921 4.120 -0.005 0.000 0.290 398 V C 0.693 176.652 176.094 -0.225 0.000 1.376 398 V CA 0.929 63.028 62.300 -0.335 0.000 1.083 398 V CB -0.139 31.421 31.823 -0.438 0.000 0.911 398 V HN 1.054 nan 8.190 nan 0.000 0.433 399 G N -0.081 108.513 108.800 -0.345 0.000 2.367 399 G HA2 0.418 4.374 3.960 -0.005 0.000 0.272 399 G HA3 0.418 4.374 3.960 -0.005 0.000 0.272 399 G C -1.782 172.541 174.900 -0.962 0.000 1.271 399 G CA -0.532 44.223 45.100 -0.576 0.000 0.893 399 G HN 0.173 nan 8.290 nan 0.000 0.485 400 F N -0.144 119.700 119.950 -0.177 0.000 2.576 400 F HA 0.686 5.210 4.527 -0.004 0.000 0.313 400 F C 0.068 175.834 175.800 -0.057 0.000 1.078 400 F CA -1.087 56.846 58.000 -0.112 0.000 0.921 400 F CB 2.033 40.993 39.000 -0.067 0.000 1.232 400 F HN 0.183 nan 8.300 nan 0.000 0.459 401 I N 2.562 123.232 120.570 0.167 0.000 2.325 401 I HA 0.459 4.626 4.170 -0.005 0.000 0.291 401 I C 0.043 176.278 176.117 0.197 0.000 1.019 401 I CA -0.025 61.368 61.300 0.155 0.000 1.302 401 I CB 0.452 38.523 38.000 0.118 0.000 1.401 401 I HN 0.721 nan 8.210 nan 0.000 0.485 402 S N 3.075 118.885 115.700 0.185 0.000 2.615 402 S HA 0.587 5.054 4.470 -0.005 0.000 0.269 402 S C 0.335 175.002 174.600 0.111 0.000 1.161 402 S CA -0.259 58.029 58.200 0.146 0.000 0.817 402 S CB 1.417 64.713 63.200 0.160 0.000 1.131 402 S HN 0.635 nan 8.310 nan 0.000 0.467 403 G N -0.082 108.759 108.800 0.068 0.000 2.744 403 G HA2 0.483 4.440 3.960 -0.005 0.000 0.211 403 G HA3 0.483 4.440 3.960 -0.005 0.000 0.211 403 G C 0.140 175.059 174.900 0.031 0.000 1.146 403 G CA 0.292 45.423 45.100 0.052 0.000 0.787 403 G HN 0.849 nan 8.290 nan 0.000 0.534 404 S N -1.658 114.043 115.700 0.001 0.000 2.656 404 S HA 0.468 4.934 4.470 -0.005 0.000 0.273 404 S C -0.705 173.785 174.600 -0.183 0.000 1.168 404 S CA -0.885 57.279 58.200 -0.061 0.000 0.817 404 S CB 1.963 65.127 63.200 -0.060 0.000 1.146 404 S HN 0.287 nan 8.310 nan 0.000 0.475 405 R N 1.275 121.582 120.500 -0.322 0.000 2.484 405 R HA 0.205 4.541 4.340 -0.005 0.000 0.293 405 R C 0.676 176.757 176.300 -0.365 0.000 1.023 405 R CA 0.262 55.957 56.100 -0.675 0.000 1.037 405 R CB 0.021 30.068 30.300 -0.422 0.000 0.951 405 R HN 0.579 nan 8.270 nan 0.000 0.418 406 V N 0.032 119.779 119.914 -0.278 0.000 3.612 406 V HA 0.241 4.358 4.120 -0.005 0.000 0.268 406 V C 0.346 176.342 176.094 -0.162 0.000 1.365 406 V CA 0.160 62.341 62.300 -0.198 0.000 1.044 406 V CB 0.906 32.532 31.823 -0.329 0.000 0.820 406 V HN 0.503 nan 8.190 nan 0.000 0.444 407 S N 0.104 115.832 115.700 0.048 0.000 2.503 407 S HA 0.622 5.089 4.470 -0.005 0.000 0.301 407 S C 0.384 175.093 174.600 0.180 0.000 1.087 407 S CA -0.663 57.584 58.200 0.080 0.000 1.042 407 S CB 1.759 65.041 63.200 0.136 0.000 1.043 407 S HN 0.226 nan 8.310 nan 0.000 0.489 408 M N 2.647 122.321 119.600 0.124 0.000 2.561 408 M HA 0.157 4.634 4.480 -0.005 0.000 0.238 408 M C -0.041 176.365 176.300 0.176 0.000 1.131 408 M CA 0.538 55.912 55.300 0.124 0.000 1.046 408 M CB -0.562 32.080 32.600 0.071 0.000 1.532 408 M HN 0.499 nan 8.290 nan 0.000 0.497 409 K N 2.054 122.609 120.400 0.258 0.000 2.285 409 K HA 0.156 4.473 4.320 -0.005 0.000 0.286 409 K C -1.621 175.171 176.600 0.319 0.000 1.072 409 K CA -1.386 55.082 56.287 0.301 0.000 0.913 409 K CB 1.053 33.823 32.500 0.449 0.000 1.067 409 K HN -0.068 nan 8.250 nan 0.000 0.479 410 P HA -0.176 nan 4.420 nan 0.000 0.233 410 P C 0.534 177.900 177.300 0.111 0.000 1.167 410 P CA 0.964 64.166 63.100 0.171 0.000 0.770 410 P CB 0.301 32.072 31.700 0.119 0.000 0.837 411 E N -0.132 120.078 120.200 0.016 0.000 2.418 411 E HA -0.082 4.265 4.350 -0.005 0.000 0.197 411 E C -0.034 176.366 176.600 -0.333 0.000 1.026 411 E CA 0.226 56.517 56.400 -0.182 0.000 0.862 411 E CB -0.607 28.907 29.700 -0.310 0.000 0.799 411 E HN 0.251 nan 8.360 nan 0.000 0.518 412 F N 1.461 121.418 119.950 0.013 0.000 2.408 412 F HA 0.268 4.791 4.527 -0.006 0.000 0.344 412 F C 0.680 176.408 175.800 -0.121 0.000 1.112 412 F CA -1.033 56.910 58.000 -0.095 0.000 1.096 412 F CB 1.079 40.051 39.000 -0.047 0.000 1.129 412 F HN -0.158 nan 8.300 nan 0.000 0.486 413 L N 3.456 124.661 121.223 -0.031 0.000 2.395 413 L HA 0.251 4.587 4.340 -0.005 0.000 0.269 413 L C -0.483 176.309 176.870 -0.129 0.000 1.133 413 L CA -0.343 54.473 54.840 -0.041 0.000 0.812 413 L CB 0.854 42.857 42.059 -0.094 0.000 1.125 413 L HN 0.624 nan 8.230 nan 0.000 0.452 414 H N 2.874 122.045 119.070 0.170 0.000 2.587 414 H HA 0.531 5.084 4.556 -0.005 0.000 0.325 414 H C -0.832 174.559 175.328 0.105 0.000 1.012 414 H CA -0.536 55.620 56.048 0.181 0.000 1.213 414 H CB 1.530 31.400 29.762 0.180 0.000 1.431 414 H HN 0.245 nan 8.280 nan 0.000 0.492 415 L N 2.952 124.277 121.223 0.171 0.000 2.322 415 L HA 0.489 4.826 4.340 -0.005 0.000 0.281 415 L C -0.043 176.911 176.870 0.141 0.000 1.014 415 L CA -0.247 54.663 54.840 0.116 0.000 0.815 415 L CB 1.964 44.051 42.059 0.047 0.000 1.247 415 L HN 0.632 nan 8.230 nan 0.000 0.421 416 T N 4.246 118.876 114.554 0.128 0.000 2.864 416 T HA 0.522 4.869 4.350 -0.005 0.000 0.299 416 T C -2.623 172.141 174.700 0.107 0.000 1.011 416 T CA -1.034 61.138 62.100 0.120 0.000 0.975 416 T CB 1.883 70.820 68.868 0.114 0.000 0.962 416 T HN 0.302 nan 8.240 nan 0.000 0.448 417 P HA 0.517 nan 4.420 nan 0.000 0.284 417 P C 0.435 177.803 177.300 0.114 0.000 1.292 417 P CA -0.216 62.943 63.100 0.097 0.000 0.800 417 P CB 0.660 32.415 31.700 0.090 0.000 1.188 418 G N -1.771 107.119 108.800 0.150 0.000 2.291 418 G HA2 -0.082 3.875 3.960 -0.005 0.000 0.271 418 G HA3 -0.082 3.875 3.960 -0.005 0.000 0.271 418 G C -0.553 174.552 174.900 0.342 0.000 1.099 418 G CA -0.217 45.017 45.100 0.223 0.000 0.919 418 G HN 0.470 nan 8.290 nan 0.000 0.496 419 V N 0.624 120.698 119.914 0.268 0.000 2.487 419 V HA 0.735 4.852 4.120 -0.005 0.000 0.298 419 V C 0.165 176.243 176.094 -0.027 0.000 1.028 419 V CA -0.542 61.850 62.300 0.152 0.000 0.860 419 V CB 1.793 33.677 31.823 0.101 0.000 0.991 419 V HN 0.525 nan 8.190 nan 0.000 0.427 420 Q N 2.533 122.321 119.800 -0.021 0.000 2.456 420 Q HA 0.510 4.847 4.340 -0.005 0.000 0.284 420 Q C 0.339 176.410 176.000 0.118 0.000 1.061 420 Q CA -0.849 54.936 55.803 -0.029 0.000 0.799 420 Q CB 3.066 31.494 28.738 -0.517 0.000 1.445 420 Q HN 0.542 nan 8.270 nan 0.000 0.411 421 L N 0.094 121.379 121.223 0.103 0.000 2.093 421 L HA -0.051 4.285 4.340 -0.005 0.000 0.208 421 L C 0.600 177.461 176.870 -0.015 0.000 1.085 421 L CA 1.176 55.989 54.840 -0.046 0.000 0.755 421 L CB -0.049 41.888 42.059 -0.204 0.000 0.904 421 L HN 0.463 nan 8.230 nan 0.000 0.435 422 E N 0.449 120.642 120.200 -0.011 0.000 2.283 422 E HA 0.401 4.748 4.350 -0.005 0.000 0.271 422 E C -0.226 176.404 176.600 0.049 0.000 1.031 422 E CA -0.292 56.113 56.400 0.010 0.000 0.868 422 E CB 1.443 31.146 29.700 0.006 0.000 1.094 422 E HN 0.077 nan 8.360 nan 0.000 0.401 423 A N 1.058 123.919 122.820 0.068 0.000 2.466 423 A HA 0.542 4.859 4.320 -0.005 0.000 0.238 423 A C 0.716 178.392 177.584 0.152 0.000 1.074 423 A CA 0.927 53.029 52.037 0.107 0.000 0.774 423 A CB 0.154 19.198 19.000 0.072 0.000 1.015 423 A HN 0.691 nan 8.150 nan 0.000 0.498 424 G N -0.780 108.145 108.800 0.208 0.000 2.334 424 G HA2 0.624 4.581 3.960 -0.005 0.000 0.249 424 G HA3 0.624 4.581 3.960 -0.005 0.000 0.249 424 G C -0.145 174.855 174.900 0.167 0.000 1.327 424 G CA 0.224 45.446 45.100 0.204 0.000 0.979 424 G HN 2.467 nan 8.290 nan 0.000 0.471 425 G N -0.918 107.936 108.800 0.091 0.000 2.340 425 G HA2 0.692 4.649 3.960 -0.005 0.000 0.299 425 G HA3 0.692 4.649 3.960 -0.005 0.000 0.299 425 G C -1.624 173.221 174.900 -0.090 0.000 1.291 425 G CA 0.995 45.937 45.100 -0.263 0.000 0.841 425 G HN 1.552 nan 8.290 nan 0.000 0.500 426 D N -1.903 118.413 120.400 -0.140 0.000 2.650 426 D HA 0.381 5.018 4.640 -0.005 0.000 0.255 426 D C 0.074 176.349 176.300 -0.042 0.000 1.135 426 D CA -0.848 53.129 54.000 -0.039 0.000 1.099 426 D CB 0.640 41.429 40.800 -0.018 0.000 1.273 426 D HN 0.129 nan 8.370 nan 0.000 0.628 427 N N -0.971 117.716 118.700 -0.022 0.000 2.314 427 N HA 0.171 4.908 4.740 -0.005 0.000 0.200 427 N C -0.050 175.443 175.510 -0.028 0.000 1.135 427 N CA 0.170 53.207 53.050 -0.022 0.000 0.835 427 N CB 0.381 38.862 38.487 -0.010 0.000 0.989 427 N HN 0.369 nan 8.380 nan 0.000 0.478 428 L N -0.921 120.279 121.223 -0.038 0.000 3.347 428 L HA 0.330 4.666 4.340 -0.005 0.000 0.306 428 L C 0.930 177.769 176.870 -0.052 0.000 1.301 428 L CA -0.281 54.536 54.840 -0.039 0.000 0.985 428 L CB 0.518 42.557 42.059 -0.033 0.000 1.400 428 L HN 0.103 nan 8.230 nan 0.000 0.601 429 G N -0.026 108.736 108.800 -0.064 0.000 2.175 429 G HA2 -0.321 3.635 3.960 -0.005 0.000 0.244 429 G HA3 -0.321 3.635 3.960 -0.005 0.000 0.244 429 G C 0.223 175.059 174.900 -0.106 0.000 0.982 429 G CA 0.117 45.173 45.100 -0.073 0.000 0.641 429 G HN 0.393 nan 8.290 nan 0.000 0.527 430 Q N 0.971 120.684 119.800 -0.145 0.000 2.352 430 Q HA 0.630 4.967 4.340 -0.005 0.000 0.260 430 Q C 0.212 175.993 176.000 -0.364 0.000 0.976 430 Q CA 0.479 56.138 55.803 -0.239 0.000 0.881 430 Q CB 0.387 28.961 28.738 -0.274 0.000 1.235 430 Q HN 0.573 nan 8.270 nan 0.000 0.419 431 Q N 2.453 122.024 119.800 -0.381 0.000 2.372 431 Q HA 0.419 4.755 4.340 -0.005 0.000 0.273 431 Q C -1.392 174.410 176.000 -0.330 0.000 1.078 431 Q CA -0.794 54.816 55.803 -0.323 0.000 0.806 431 Q CB 1.772 30.432 28.738 -0.131 0.000 1.332 431 Q HN 0.572 nan 8.270 nan 0.000 0.435 432 Y N 0.763 121.079 120.300 0.025 0.000 2.409 432 Y HA 0.463 5.010 4.550 -0.006 0.000 0.339 432 Y C -0.234 175.690 175.900 0.039 0.000 1.033 432 Y CA -0.920 57.201 58.100 0.036 0.000 1.094 432 Y CB 1.748 40.234 38.460 0.044 0.000 1.210 432 Y HN 0.609 nan 8.280 nan 0.000 0.456 433 N N -0.594 118.252 118.700 0.243 0.000 2.321 433 N HA 0.567 5.304 4.740 -0.005 0.000 0.290 433 N C -1.237 174.359 175.510 0.143 0.000 1.212 433 N CA -0.941 52.200 53.050 0.151 0.000 0.767 433 N CB 1.674 40.225 38.487 0.107 0.000 1.494 433 N HN 0.557 nan 8.380 nan 0.000 0.479 434 S N -0.018 115.746 115.700 0.106 0.000 2.632 434 S HA 0.392 4.858 4.470 -0.005 0.000 0.271 434 S C -1.916 172.748 174.600 0.106 0.000 1.260 434 S CA -0.979 57.280 58.200 0.098 0.000 1.010 434 S CB 1.669 64.905 63.200 0.059 0.000 0.965 434 S HN 0.302 nan 8.310 nan 0.000 0.534 435 P HA -0.173 nan 4.420 nan 0.000 0.216 435 P C 1.680 179.037 177.300 0.094 0.000 1.153 435 P CA 1.332 64.509 63.100 0.128 0.000 0.858 435 P CB 0.001 31.790 31.700 0.148 0.000 0.789 436 Q N -0.213 119.627 119.800 0.067 0.000 2.096 436 Q HA -0.266 4.071 4.340 -0.005 0.000 0.204 436 Q C 2.230 178.258 176.000 0.045 0.000 0.982 436 Q CA 1.788 57.620 55.803 0.048 0.000 0.850 436 Q CB -0.331 28.425 28.738 0.029 0.000 0.901 436 Q HN 0.065 nan 8.270 nan 0.000 0.422 437 E N -0.260 119.969 120.200 0.048 0.000 2.051 437 E HA -0.156 4.191 4.350 -0.005 0.000 0.192 437 E C 1.787 178.415 176.600 0.048 0.000 0.991 437 E CA 1.469 57.895 56.400 0.043 0.000 0.799 437 E CB -0.463 29.265 29.700 0.047 0.000 0.748 437 E HN 0.247 nan 8.360 nan 0.000 0.449 438 V N -0.120 119.834 119.914 0.066 0.000 2.407 438 V HA -0.095 4.022 4.120 -0.005 0.000 0.245 438 V C 1.957 178.094 176.094 0.071 0.000 1.041 438 V CA 1.223 63.565 62.300 0.069 0.000 1.040 438 V CB -0.193 31.684 31.823 0.090 0.000 0.671 438 V HN 0.310 nan 8.190 nan 0.000 0.455 439 I N 0.431 121.053 120.570 0.087 0.000 2.339 439 I HA 0.075 4.241 4.170 -0.005 0.000 0.245 439 I C 2.597 178.754 176.117 0.067 0.000 1.096 439 I CA 1.654 63.015 61.300 0.101 0.000 1.408 439 I CB -1.957 36.126 38.000 0.138 0.000 1.092 439 I HN 0.360 nan 8.210 nan 0.000 0.423 440 G N 1.364 110.192 108.800 0.047 0.000 2.404 440 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.214 440 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.214 440 G C 1.702 176.605 174.900 0.005 0.000 1.189 440 G CA 0.414 45.523 45.100 0.017 0.000 0.789 440 G HN 0.204 nan 8.290 nan 0.000 0.533 441 K N 0.230 120.636 120.400 0.010 0.000 2.202 441 K HA 0.172 4.489 4.320 -0.005 0.000 0.201 441 K C 2.338 178.935 176.600 -0.004 0.000 1.051 441 K CA 0.302 56.590 56.287 0.001 0.000 0.977 441 K CB -0.066 32.437 32.500 0.005 0.000 0.792 441 K HN 0.195 nan 8.250 nan 0.000 0.469 442 R N -0.089 120.412 120.500 0.002 0.000 2.300 442 R HA 0.091 4.428 4.340 -0.005 0.000 0.199 442 R C 0.622 176.902 176.300 -0.034 0.000 0.920 442 R CA 0.587 56.679 56.100 -0.013 0.000 1.046 442 R CB 0.334 30.634 30.300 -0.001 0.000 0.984 442 R HN 0.360 nan 8.270 nan 0.000 0.493 443 G N 1.092 109.884 108.800 -0.013 0.000 2.136 443 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.242 443 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.242 443 G C 0.068 174.959 174.900 -0.015 0.000 0.989 443 G CA 0.256 45.344 45.100 -0.019 0.000 0.682 443 G HN 0.296 nan 8.290 nan 0.000 0.522 444 S N -0.307 115.409 115.700 0.027 0.000 2.608 444 S HA 0.424 4.891 4.470 -0.005 0.000 0.261 444 S C 1.022 175.736 174.600 0.191 0.000 1.314 444 S CA 0.025 58.284 58.200 0.099 0.000 0.992 444 S CB 0.950 64.219 63.200 0.115 0.000 0.935 444 S HN 0.274 nan 8.310 nan 0.000 0.564 445 D N -0.040 120.511 120.400 0.252 0.000 2.323 445 D HA 0.276 4.913 4.640 -0.005 0.000 0.218 445 D C 0.127 176.534 176.300 0.178 0.000 0.973 445 D CA 0.856 55.028 54.000 0.286 0.000 0.890 445 D CB 0.350 41.316 40.800 0.277 0.000 1.011 445 D HN 0.304 nan 8.370 nan 0.000 0.499 446 I N 1.644 122.287 120.570 0.121 0.000 2.619 446 I HA 0.255 4.422 4.170 -0.005 0.000 0.292 446 I C -0.448 175.727 176.117 0.096 0.000 1.100 446 I CA -1.003 60.339 61.300 0.069 0.000 1.043 446 I CB 2.856 40.858 38.000 0.004 0.000 1.239 446 I HN -0.174 nan 8.210 nan 0.000 0.420 447 I N 4.009 124.638 120.570 0.098 0.000 2.428 447 I HA 0.569 4.735 4.170 -0.005 0.000 0.296 447 I C -0.774 175.375 176.117 0.053 0.000 0.985 447 I CA -0.433 60.922 61.300 0.091 0.000 1.260 447 I CB 1.326 39.395 38.000 0.115 0.000 1.389 447 I HN 0.389 nan 8.210 nan 0.000 0.484 448 I N 6.372 126.970 120.570 0.046 0.000 2.330 448 I HA 0.398 4.564 4.170 -0.005 0.000 0.289 448 I C -0.665 175.427 176.117 -0.042 0.000 1.001 448 I CA -0.739 60.571 61.300 0.017 0.000 1.193 448 I CB 1.748 39.784 38.000 0.061 0.000 1.345 448 I HN 0.385 nan 8.210 nan 0.000 0.461 449 V N 5.879 125.717 119.914 -0.127 0.000 2.531 449 V HA 0.583 4.700 4.120 -0.005 0.000 0.301 449 V C 0.539 176.506 176.094 -0.213 0.000 1.034 449 V CA -0.294 61.853 62.300 -0.256 0.000 0.865 449 V CB 1.338 32.824 31.823 -0.562 0.000 0.995 449 V HN 0.934 nan 8.190 nan 0.000 0.424 450 G N 3.231 111.936 108.800 -0.158 0.000 2.727 450 G HA2 0.139 4.096 3.960 -0.005 0.000 0.212 450 G HA3 0.139 4.096 3.960 -0.005 0.000 0.212 450 G C 1.013 175.847 174.900 -0.110 0.000 2.076 450 G CA -0.228 44.812 45.100 -0.100 0.000 0.744 450 G HN 0.532 nan 8.290 nan 0.000 0.775 451 R N 0.364 120.831 120.500 -0.055 0.000 2.170 451 R HA -0.065 4.272 4.340 -0.005 0.000 0.242 451 R C 2.588 178.836 176.300 -0.087 0.000 1.145 451 R CA 1.111 57.185 56.100 -0.043 0.000 0.984 451 R CB -0.479 29.833 30.300 0.021 0.000 0.869 451 R HN 0.410 nan 8.270 nan 0.000 0.455 452 G N 0.554 109.247 108.800 -0.178 0.000 2.450 452 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.220 452 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.220 452 G C 1.332 176.195 174.900 -0.061 0.000 1.130 452 G CA 0.765 45.774 45.100 -0.152 0.000 0.760 452 G HN 0.231 nan 8.290 nan 0.000 0.557 453 I N -0.010 120.467 120.570 -0.156 0.000 2.685 453 I HA 0.104 4.271 4.170 -0.005 0.000 0.251 453 I C 2.286 178.376 176.117 -0.045 0.000 1.102 453 I CA -0.076 61.181 61.300 -0.072 0.000 1.442 453 I CB 0.039 37.961 38.000 -0.130 0.000 1.194 453 I HN -0.035 nan 8.210 nan 0.000 0.448 454 I N 0.628 121.160 120.570 -0.063 0.000 2.361 454 I HA -0.201 3.966 4.170 -0.005 0.000 0.251 454 I C 2.273 178.376 176.117 -0.023 0.000 1.133 454 I CA 1.561 62.836 61.300 -0.042 0.000 1.413 454 I CB -1.093 36.882 38.000 -0.041 0.000 1.073 454 I HN 0.136 nan 8.210 nan 0.000 0.424 455 S N 0.522 116.212 115.700 -0.017 0.000 2.527 455 S HA 0.233 4.700 4.470 -0.005 0.000 0.222 455 S C 1.136 175.736 174.600 0.000 0.000 0.985 455 S CA 0.031 58.228 58.200 -0.005 0.000 0.921 455 S CB -0.122 63.078 63.200 0.000 0.000 0.772 455 S HN 0.431 nan 8.310 nan 0.000 0.529 456 A N 1.122 123.944 122.820 0.003 0.000 2.386 456 A HA 0.698 5.015 4.320 -0.005 0.000 0.248 456 A C 1.518 179.105 177.584 0.005 0.000 1.082 456 A CA 0.209 52.253 52.037 0.011 0.000 0.789 456 A CB 0.005 19.021 19.000 0.026 0.000 1.025 456 A HN 0.315 nan 8.150 nan 0.000 0.490 457 A N 0.703 123.526 122.820 0.005 0.000 1.845 457 A HA -0.025 4.292 4.320 -0.005 0.000 0.215 457 A C 1.046 178.630 177.584 -0.000 0.000 1.195 457 A CA 1.870 53.907 52.037 0.001 0.000 0.616 457 A CB -0.353 18.648 19.000 0.001 0.000 0.832 457 A HN 0.786 nan 8.150 nan 0.000 0.443 458 D N -1.242 119.159 120.400 0.002 0.000 2.467 458 D HA 0.409 5.045 4.640 -0.005 0.000 0.220 458 D C 0.843 177.145 176.300 0.003 0.000 1.103 458 D CA -0.347 53.653 54.000 -0.000 0.000 0.886 458 D CB 0.697 41.497 40.800 -0.000 0.000 1.025 458 D HN 0.045 nan 8.370 nan 0.000 0.514 459 R N 2.100 122.598 120.500 -0.004 0.000 2.148 459 R HA -0.005 4.331 4.340 -0.005 0.000 0.227 459 R C 1.706 178.001 176.300 -0.008 0.000 1.103 459 R CA 0.432 56.528 56.100 -0.007 0.000 0.983 459 R CB -0.186 30.099 30.300 -0.024 0.000 0.874 459 R HN 0.392 nan 8.270 nan 0.000 0.451 460 L N 0.552 121.767 121.223 -0.013 0.000 2.044 460 L HA -0.060 4.277 4.340 -0.005 0.000 0.205 460 L C 1.993 178.861 176.870 -0.004 0.000 1.075 460 L CA 1.891 56.720 54.840 -0.019 0.000 0.747 460 L CB -0.565 41.479 42.059 -0.025 0.000 0.903 460 L HN 0.059 nan 8.230 nan 0.000 0.435 461 E N -0.016 120.185 120.200 0.001 0.000 2.110 461 E HA -0.162 4.185 4.350 -0.005 0.000 0.193 461 E C 2.071 178.686 176.600 0.024 0.000 0.988 461 E CA 1.495 57.898 56.400 0.006 0.000 0.804 461 E CB -0.354 29.346 29.700 0.000 0.000 0.745 461 E HN 0.539 nan 8.360 nan 0.000 0.458 462 A N 0.855 123.703 122.820 0.045 0.000 1.877 462 A HA -0.070 4.247 4.320 -0.005 0.000 0.216 462 A C 2.477 180.177 177.584 0.193 0.000 1.186 462 A CA 2.197 54.302 52.037 0.114 0.000 0.620 462 A CB -1.131 17.945 19.000 0.127 0.000 0.822 462 A HN 0.396 nan 8.150 nan 0.000 0.443 463 A N -0.574 122.312 122.820 0.109 0.000 1.908 463 A HA -0.175 4.141 4.320 -0.005 0.000 0.218 463 A C 1.968 179.610 177.584 0.096 0.000 1.181 463 A CA 1.760 53.854 52.037 0.095 0.000 0.627 463 A CB -0.447 18.553 19.000 0.001 0.000 0.818 463 A HN 0.474 nan 8.150 nan 0.000 0.445 464 E N -0.605 119.624 120.200 0.049 0.000 2.110 464 E HA -0.154 4.192 4.350 -0.005 0.000 0.193 464 E C 2.107 178.726 176.600 0.032 0.000 0.988 464 E CA 1.032 57.449 56.400 0.029 0.000 0.804 464 E CB -0.359 29.344 29.700 0.005 0.000 0.745 464 E HN 0.534 nan 8.360 nan 0.000 0.458 465 M N -0.381 119.226 119.600 0.011 0.000 2.086 465 M HA -0.170 4.307 4.480 -0.005 0.000 0.261 465 M C 2.188 178.426 176.300 -0.103 0.000 1.067 465 M CA 1.408 56.663 55.300 -0.074 0.000 1.116 465 M CB -1.158 31.343 32.600 -0.165 0.000 1.348 465 M HN 0.143 nan 8.290 nan 0.000 0.407 466 Y N -0.165 120.142 120.300 0.012 0.000 2.242 466 Y HA -0.129 4.418 4.550 -0.005 0.000 0.291 466 Y C 2.722 178.655 175.900 0.056 0.000 1.137 466 Y CA 1.528 59.642 58.100 0.024 0.000 1.181 466 Y CB -0.558 37.904 38.460 0.004 0.000 0.989 466 Y HN 0.226 nan 8.280 nan 0.000 0.527 467 R N 0.907 121.519 120.500 0.186 0.000 2.070 467 R HA -0.189 4.148 4.340 -0.005 0.000 0.233 467 R C 1.996 178.409 176.300 0.188 0.000 1.137 467 R CA 1.902 58.094 56.100 0.153 0.000 0.945 467 R CB -0.145 30.198 30.300 0.072 0.000 0.845 467 R HN 0.238 nan 8.270 nan 0.000 0.430 468 K N -0.065 120.414 120.400 0.132 0.000 2.097 468 K HA -0.103 4.214 4.320 -0.005 0.000 0.206 468 K C 2.123 178.826 176.600 0.171 0.000 1.049 468 K CA 1.370 57.750 56.287 0.155 0.000 0.933 468 K CB -0.154 32.396 32.500 0.082 0.000 0.717 468 K HN 0.255 nan 8.250 nan 0.000 0.442 469 A N 1.616 124.500 122.820 0.107 0.000 1.858 469 A HA -0.153 4.164 4.320 -0.005 0.000 0.216 469 A C 2.409 180.086 177.584 0.154 0.000 1.190 469 A CA 2.004 54.094 52.037 0.087 0.000 0.617 469 A CB -0.862 18.143 19.000 0.009 0.000 0.827 469 A HN 0.336 nan 8.150 nan 0.000 0.443 470 A N -1.745 121.200 122.820 0.207 0.000 1.933 470 A HA -0.172 4.145 4.320 -0.005 0.000 0.218 470 A C 2.139 179.912 177.584 0.316 0.000 1.175 470 A CA 1.335 53.518 52.037 0.242 0.000 0.628 470 A CB -0.833 18.317 19.000 0.250 0.000 0.814 470 A HN 0.847 nan 8.150 nan 0.000 0.444 471 W N 0.710 122.116 121.300 0.177 0.000 2.379 471 W HA -0.151 4.505 4.660 -0.006 0.000 0.307 471 W C 1.952 178.617 176.519 0.243 0.000 1.200 471 W CA 2.017 59.510 57.345 0.248 0.000 1.297 471 W CB -0.049 29.524 29.460 0.189 0.000 1.140 471 W HN 0.503 nan 8.180 nan 0.000 0.507 472 E N 0.951 121.285 120.200 0.222 0.000 2.106 472 E HA -0.129 4.218 4.350 -0.005 0.000 0.192 472 E C 2.121 178.713 176.600 -0.013 0.000 0.984 472 E CA 2.047 58.486 56.400 0.065 0.000 0.806 472 E CB -0.669 29.089 29.700 0.097 0.000 0.750 472 E HN 0.109 nan 8.360 nan 0.000 0.458 473 A N -0.035 122.812 122.820 0.045 0.000 1.908 473 A HA -0.198 4.119 4.320 -0.005 0.000 0.218 473 A C 2.242 179.819 177.584 -0.013 0.000 1.181 473 A CA 1.677 53.729 52.037 0.025 0.000 0.627 473 A CB -1.111 17.931 19.000 0.071 0.000 0.818 473 A HN 0.577 nan 8.150 nan 0.000 0.445 474 Y N 0.504 120.712 120.300 -0.153 0.000 2.145 474 Y HA -0.146 4.401 4.550 -0.005 0.000 0.286 474 Y C 1.878 177.551 175.900 -0.378 0.000 1.145 474 Y CA 1.789 59.722 58.100 -0.278 0.000 1.148 474 Y CB -0.456 37.787 38.460 -0.361 0.000 0.981 474 Y HN 0.192 nan 8.280 nan 0.000 0.507 475 L N 0.198 120.979 121.223 -0.738 0.000 2.046 475 L HA -0.226 4.110 4.340 -0.005 0.000 0.208 475 L C 2.864 179.464 176.870 -0.450 0.000 1.077 475 L CA 1.722 56.112 54.840 -0.751 0.000 0.747 475 L CB -0.941 40.846 42.059 -0.453 0.000 0.896 475 L HN 0.461 nan 8.230 nan 0.000 0.432 476 S N 0.007 115.539 115.700 -0.280 0.000 2.368 476 S HA -0.277 4.190 4.470 -0.005 0.000 0.225 476 S C 2.143 176.634 174.600 -0.183 0.000 1.030 476 S CA 1.226 59.320 58.200 -0.178 0.000 0.999 476 S CB -0.441 62.696 63.200 -0.105 0.000 0.844 476 S HN 0.396 nan 8.310 nan 0.000 0.459 477 R N 0.519 120.900 120.500 -0.199 0.000 2.115 477 R HA 0.143 4.480 4.340 -0.005 0.000 0.230 477 R C 2.431 178.605 176.300 -0.209 0.000 1.111 477 R CA 1.037 57.040 56.100 -0.161 0.000 0.976 477 R CB -0.380 29.853 30.300 -0.111 0.000 0.870 477 R HN 0.490 nan 8.270 nan 0.000 0.445 478 L N 0.224 121.237 121.223 -0.350 0.000 2.056 478 L HA -0.021 4.316 4.340 -0.005 0.000 0.207 478 L C 1.061 177.788 176.870 -0.238 0.000 1.078 478 L CA 1.155 55.781 54.840 -0.357 0.000 0.749 478 L CB -0.567 41.133 42.059 -0.598 0.000 0.901 478 L HN 0.618 nan 8.230 nan 0.000 0.433 479 G N 0.000 108.666 108.800 -0.224 0.000 5.446 479 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 479 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 479 G CA 0.000 45.010 45.100 -0.149 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925