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 3ex3_1_A DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE 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 -0.003 0.000 1.140 223 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 223 M CB 0.000 32.600 32.600 0.001 0.000 1.302 224 E N 1.524 121.715 120.200 -0.015 0.000 2.366 224 E HA 0.654 5.013 4.350 0.015 0.000 0.266 224 E C -0.575 176.011 176.600 -0.023 0.000 1.015 224 E CA 0.148 56.538 56.400 -0.016 0.000 0.906 224 E CB 0.481 30.157 29.700 -0.041 0.000 0.979 224 E HN 0.764 nan 8.360 nan 0.000 0.443 225 L N 3.571 124.797 121.223 0.004 0.000 2.360 225 L HA 0.370 4.719 4.340 0.015 0.000 0.271 225 L C 0.525 177.403 176.870 0.013 0.000 1.057 225 L CA -1.014 53.834 54.840 0.014 0.000 0.803 225 L CB 1.546 43.632 42.059 0.044 0.000 1.207 225 L HN 0.658 nan 8.230 nan 0.000 0.445 226 S N 0.484 116.196 115.700 0.019 0.000 2.589 226 S HA 0.144 4.622 4.470 0.015 0.000 0.265 226 S C 1.006 175.693 174.600 0.146 0.000 1.342 226 S CA -0.246 57.990 58.200 0.060 0.000 1.005 226 S CB 0.237 63.499 63.200 0.103 0.000 0.909 226 S HN 0.476 nan 8.310 nan 0.000 0.555 227 F N 0.917 121.003 119.950 0.226 0.000 2.161 227 F HA 0.006 4.542 4.527 0.014 0.000 0.300 227 F C 2.764 178.628 175.800 0.107 0.000 1.089 227 F CA 0.796 58.856 58.000 0.101 0.000 1.282 227 F CB -0.859 38.154 39.000 0.020 0.000 1.010 227 F HN 0.816 nan 8.300 nan 0.000 0.485 228 G N -0.232 108.756 108.800 0.314 0.000 2.418 228 G HA2 -0.205 3.764 3.960 0.015 0.000 0.217 228 G HA3 -0.205 3.764 3.960 0.015 0.000 0.217 228 G C 1.804 176.791 174.900 0.146 0.000 1.158 228 G CA 0.789 46.013 45.100 0.205 0.000 0.771 228 G HN 0.433 nan 8.290 nan 0.000 0.545 229 A N 0.632 123.532 122.820 0.134 0.000 1.929 229 A HA 0.098 4.426 4.320 0.015 0.000 0.216 229 A C 2.418 180.057 177.584 0.093 0.000 1.176 229 A CA 1.387 53.480 52.037 0.093 0.000 0.628 229 A CB -0.315 18.728 19.000 0.071 0.000 0.816 229 A HN 0.332 nan 8.150 nan 0.000 0.444 230 R N -0.359 120.217 120.500 0.126 0.000 2.120 230 R HA -0.057 4.292 4.340 0.015 0.000 0.234 230 R C 2.336 178.690 176.300 0.090 0.000 1.123 230 R CA 1.054 57.223 56.100 0.116 0.000 0.975 230 R CB -0.438 29.965 30.300 0.171 0.000 0.866 230 R HN 0.499 nan 8.270 nan 0.000 0.446 231 A N 1.183 124.065 122.820 0.104 0.000 2.024 231 A HA -0.188 4.141 4.320 0.015 0.000 0.220 231 A C 1.480 179.095 177.584 0.051 0.000 1.164 231 A CA 1.414 53.496 52.037 0.075 0.000 0.643 231 A CB -0.176 18.874 19.000 0.083 0.000 0.806 231 A HN 0.349 nan 8.150 nan 0.000 0.451 232 E N -0.773 119.458 120.200 0.051 0.000 2.481 232 E HA 0.234 4.593 4.350 0.015 0.000 0.198 232 E C -0.438 176.176 176.600 0.023 0.000 1.027 232 E CA -0.475 55.945 56.400 0.034 0.000 0.900 232 E CB 0.091 29.813 29.700 0.037 0.000 0.993 232 E HN 0.542 nan 8.360 nan 0.000 0.482 233 L N 1.837 123.074 121.223 0.022 0.000 2.485 233 L HA -0.007 4.342 4.340 0.015 0.000 0.275 233 L C -1.427 175.441 176.870 -0.005 0.000 1.207 233 L CA -0.995 53.850 54.840 0.007 0.000 0.855 233 L CB 0.261 42.321 42.059 0.001 0.000 1.114 233 L HN -0.152 nan 8.230 nan 0.000 0.485 234 P HA -0.111 nan 4.420 nan 0.000 0.217 234 P C 0.856 178.142 177.300 -0.024 0.000 1.150 234 P CA 1.383 64.474 63.100 -0.014 0.000 0.832 234 P CB 0.169 31.861 31.700 -0.014 0.000 0.787 235 R N -1.403 119.075 120.500 -0.036 0.000 2.334 235 R HA 0.161 4.510 4.340 0.015 0.000 0.220 235 R C 0.541 176.810 176.300 -0.052 0.000 0.917 235 R CA -0.515 55.555 56.100 -0.050 0.000 1.073 235 R CB -0.525 29.731 30.300 -0.074 0.000 1.056 235 R HN 0.212 nan 8.270 nan 0.000 0.506 236 I N 1.551 122.101 120.570 -0.033 0.000 2.752 236 I HA -0.140 4.039 4.170 0.015 0.000 0.287 236 I C 0.687 176.819 176.117 0.025 0.000 1.188 236 I CA 0.190 61.486 61.300 -0.006 0.000 1.427 236 I CB 0.167 38.173 38.000 0.010 0.000 1.365 236 I HN 0.102 nan 8.210 nan 0.000 0.585 237 H N 8.672 127.723 119.070 -0.030 0.000 2.582 237 H HA 0.226 4.791 4.556 0.015 0.000 0.345 237 H C -1.973 173.356 175.328 0.002 0.000 1.104 237 H CA -1.716 54.329 56.048 -0.005 0.000 1.390 237 H CB 1.459 31.217 29.762 -0.007 0.000 1.461 237 H HN 0.436 nan 8.280 nan 0.000 0.551 238 P HA -0.181 nan 4.420 nan 0.000 0.216 238 P C 1.618 178.996 177.300 0.130 0.000 1.150 238 P CA 0.875 63.963 63.100 -0.020 0.000 0.843 238 P CB 0.356 31.991 31.700 -0.108 0.000 0.787 239 V N -0.119 120.003 119.914 0.346 0.000 2.358 239 V HA -0.204 3.925 4.120 0.015 0.000 0.246 239 V C 2.451 178.605 176.094 0.101 0.000 1.047 239 V CA 2.110 64.537 62.300 0.212 0.000 1.035 239 V CB -1.677 30.256 31.823 0.184 0.000 0.658 239 V HN 0.100 nan 8.190 nan 0.000 0.452 240 A N -0.645 122.241 122.820 0.110 0.000 1.898 240 A HA -0.217 4.112 4.320 0.015 0.000 0.216 240 A C 2.556 180.160 177.584 0.033 0.000 1.181 240 A CA 2.123 54.175 52.037 0.025 0.000 0.620 240 A CB -0.745 18.270 19.000 0.026 0.000 0.819 240 A HN 0.470 nan 8.150 nan 0.000 0.442 241 S N -0.451 115.284 115.700 0.058 0.000 2.356 241 S HA -0.217 4.262 4.470 0.015 0.000 0.223 241 S C 2.140 176.761 174.600 0.035 0.000 1.032 241 S CA 1.950 60.176 58.200 0.043 0.000 1.005 241 S CB -0.330 62.892 63.200 0.036 0.000 0.867 241 S HN 0.612 nan 8.310 nan 0.000 0.449 242 K N 0.087 120.509 120.400 0.037 0.000 2.032 242 K HA -0.135 4.194 4.320 0.015 0.000 0.209 242 K C 2.192 178.804 176.600 0.019 0.000 1.048 242 K CA 1.625 57.929 56.287 0.029 0.000 0.927 242 K CB -0.395 32.126 32.500 0.035 0.000 0.712 242 K HN 0.392 nan 8.250 nan 0.000 0.441 243 L N 1.589 122.817 121.223 0.008 0.000 2.017 243 L HA -0.141 4.207 4.340 0.015 0.000 0.208 243 L C 2.011 178.852 176.870 -0.049 0.000 1.073 243 L CA 1.525 56.353 54.840 -0.020 0.000 0.745 243 L CB -0.455 41.576 42.059 -0.046 0.000 0.894 243 L HN 0.230 nan 8.230 nan 0.000 0.432 244 L N -0.781 120.417 121.223 -0.041 0.000 2.042 244 L HA -0.241 4.108 4.340 0.015 0.000 0.210 244 L C 2.830 179.724 176.870 0.040 0.000 1.076 244 L CA 1.489 56.310 54.840 -0.032 0.000 0.749 244 L CB -0.509 41.576 42.059 0.043 0.000 0.893 244 L HN 0.259 nan 8.230 nan 0.000 0.432 245 R N 0.009 120.538 120.500 0.048 0.000 2.083 245 R HA -0.198 4.151 4.340 0.015 0.000 0.237 245 R C 2.260 178.591 176.300 0.051 0.000 1.137 245 R CA 1.881 58.019 56.100 0.063 0.000 0.951 245 R CB -0.450 29.877 30.300 0.046 0.000 0.851 245 R HN 0.327 nan 8.270 nan 0.000 0.434 246 L N -1.912 119.325 121.223 0.025 0.000 2.217 246 L HA 0.017 4.366 4.340 0.015 0.000 0.211 246 L C 2.056 178.924 176.870 -0.003 0.000 1.107 246 L CA 1.478 56.328 54.840 0.016 0.000 0.783 246 L CB -0.541 41.532 42.059 0.022 0.000 0.919 246 L HN 0.031 nan 8.230 nan 0.000 0.442 247 M N -0.292 119.297 119.600 -0.018 0.000 2.086 247 M HA -0.209 4.280 4.480 0.015 0.000 0.261 247 M C 2.524 178.851 176.300 0.046 0.000 1.067 247 M CA 2.096 57.373 55.300 -0.037 0.000 1.116 247 M CB -0.370 32.118 32.600 -0.186 0.000 1.348 247 M HN 0.404 nan 8.290 nan 0.000 0.407 248 Q N 0.691 120.606 119.800 0.192 0.000 2.050 248 Q HA -0.203 4.146 4.340 0.015 0.000 0.202 248 Q C 1.930 177.981 176.000 0.086 0.000 0.980 248 Q CA 1.842 57.818 55.803 0.289 0.000 0.840 248 Q CB -0.090 28.843 28.738 0.325 0.000 0.898 248 Q HN 0.347 nan 8.270 nan 0.000 0.424 249 K N -0.075 120.349 120.400 0.042 0.000 2.063 249 K HA -0.181 4.148 4.320 0.015 0.000 0.208 249 K C 1.399 177.960 176.600 -0.065 0.000 1.048 249 K CA 1.633 57.922 56.287 0.004 0.000 0.928 249 K CB 0.058 32.565 32.500 0.012 0.000 0.713 249 K HN 0.060 nan 8.250 nan 0.000 0.442 250 K N 0.187 120.517 120.400 -0.117 0.000 2.367 250 K HA 0.054 4.382 4.320 0.015 0.000 0.194 250 K C -0.598 175.791 176.600 -0.352 0.000 1.027 250 K CA 0.193 56.382 56.287 -0.163 0.000 1.075 250 K CB 0.588 33.033 32.500 -0.092 0.000 0.845 250 K HN 0.175 nan 8.250 nan 0.000 0.529 251 E N 1.119 120.943 120.200 -0.627 0.000 2.271 251 E HA -0.194 4.165 4.350 0.015 0.000 0.223 251 E C -0.745 175.135 176.600 -1.201 0.000 1.223 251 E CA 0.508 55.943 56.400 -1.607 0.000 0.704 251 E CB -1.378 27.553 29.700 -1.281 0.000 1.194 251 E HN 0.122 nan 8.360 nan 0.000 0.375 252 T N 0.849 115.059 114.554 -0.573 0.000 2.928 252 T HA 0.387 4.746 4.350 0.015 0.000 0.296 252 T C -0.470 174.298 174.700 0.114 0.000 1.000 252 T CA -0.682 61.365 62.100 -0.088 0.000 0.989 252 T CB 0.718 69.541 68.868 -0.075 0.000 1.005 252 T HN 0.276 nan 8.240 nan 0.000 0.442 253 N N 4.769 123.630 118.700 0.269 0.000 2.480 253 N HA 0.208 4.957 4.740 0.015 0.000 0.281 253 N C -0.696 174.879 175.510 0.108 0.000 1.381 253 N CA -0.502 52.630 53.050 0.138 0.000 0.903 253 N CB 0.266 38.863 38.487 0.183 0.000 1.274 253 N HN 0.414 nan 8.380 nan 0.000 0.505 254 L N 0.378 121.651 121.223 0.083 0.000 2.296 254 L HA 0.555 4.904 4.340 0.015 0.000 0.286 254 L C -0.915 175.956 176.870 0.002 0.000 1.023 254 L CA -0.805 54.068 54.840 0.056 0.000 0.812 254 L CB 1.472 43.573 42.059 0.070 0.000 1.223 254 L HN 0.270 nan 8.230 nan 0.000 0.421 255 C N 6.654 125.952 119.300 -0.004 0.000 2.264 255 C HA 0.565 5.034 4.460 0.015 0.000 0.324 255 C C -0.138 174.811 174.990 -0.068 0.000 1.267 255 C CA -1.020 57.986 59.018 -0.021 0.000 1.618 255 C CB -0.049 27.716 27.740 0.043 0.000 2.278 255 C HN 0.874 nan 8.230 nan 0.000 0.499 256 L N 6.066 127.215 121.223 -0.123 0.000 2.361 256 L HA 0.332 4.681 4.340 0.015 0.000 0.278 256 L C 0.577 177.361 176.870 -0.144 0.000 1.113 256 L CA 0.949 55.699 54.840 -0.149 0.000 0.849 256 L CB 1.106 43.050 42.059 -0.192 0.000 1.155 256 L HN 0.778 nan 8.230 nan 0.000 0.452 257 S N 4.641 120.260 115.700 -0.135 0.000 2.411 257 S HA 0.545 5.024 4.470 0.015 0.000 0.304 257 S C 0.462 174.988 174.600 -0.122 0.000 1.098 257 S CA -0.353 57.760 58.200 -0.144 0.000 1.068 257 S CB -0.049 63.081 63.200 -0.116 0.000 1.032 257 S HN 0.860 nan 8.310 nan 0.000 0.511 258 A N 4.729 127.470 122.820 -0.132 0.000 3.118 258 A HA 0.267 4.596 4.320 0.015 0.000 0.256 258 A C -0.160 177.387 177.584 -0.061 0.000 1.667 258 A CA -0.559 51.419 52.037 -0.098 0.000 1.338 258 A CB -0.273 18.664 19.000 -0.104 0.000 1.127 258 A HN 0.729 nan 8.150 nan 0.000 0.634 259 D N 1.799 122.177 120.400 -0.037 0.000 2.470 259 D HA 0.336 4.985 4.640 0.015 0.000 0.226 259 D C 0.105 176.404 176.300 -0.001 0.000 1.196 259 D CA 0.522 54.528 54.000 0.009 0.000 0.979 259 D CB 0.677 41.499 40.800 0.038 0.000 1.059 259 D HN 0.373 nan 8.370 nan 0.000 0.515 260 V N -1.077 118.835 119.914 -0.003 0.000 3.078 260 V HA 0.559 4.688 4.120 0.015 0.000 0.311 260 V C 0.837 176.933 176.094 0.003 0.000 1.138 260 V CA -0.899 61.398 62.300 -0.005 0.000 1.007 260 V CB 1.903 33.718 31.823 -0.014 0.000 1.045 260 V HN 0.199 nan 8.190 nan 0.000 0.432 261 S N 1.464 117.166 115.700 0.005 0.000 2.511 261 S HA 0.439 4.918 4.470 0.015 0.000 0.214 261 S C 0.284 174.895 174.600 0.019 0.000 0.997 261 S CA -0.097 58.111 58.200 0.013 0.000 0.908 261 S CB -0.364 62.843 63.200 0.011 0.000 0.803 261 S HN 0.626 nan 8.310 nan 0.000 0.504 262 L N 1.271 122.500 121.223 0.010 0.000 2.329 262 L HA 0.641 4.990 4.340 0.015 0.000 0.279 262 L C 1.369 178.238 176.870 -0.001 0.000 1.014 262 L CA -0.639 54.206 54.840 0.008 0.000 0.814 262 L CB 1.521 43.582 42.059 0.003 0.000 1.257 262 L HN 0.144 nan 8.230 nan 0.000 0.424 263 A N 3.242 126.059 122.820 -0.004 0.000 1.917 263 A HA -0.170 4.158 4.320 0.015 0.000 0.219 263 A C 2.229 179.797 177.584 -0.027 0.000 1.182 263 A CA 1.513 53.535 52.037 -0.026 0.000 0.633 263 A CB -0.364 18.607 19.000 -0.048 0.000 0.819 263 A HN 0.836 nan 8.150 nan 0.000 0.448 264 R N -0.397 120.091 120.500 -0.019 0.000 2.081 264 R HA -0.155 4.194 4.340 0.015 0.000 0.235 264 R C 2.044 178.337 176.300 -0.013 0.000 1.131 264 R CA 1.693 57.784 56.100 -0.015 0.000 0.960 264 R CB -0.402 29.891 30.300 -0.011 0.000 0.856 264 R HN 0.741 nan 8.270 nan 0.000 0.436 265 E N 0.653 120.845 120.200 -0.013 0.000 2.072 265 E HA -0.164 4.194 4.350 0.015 0.000 0.190 265 E C 1.988 178.575 176.600 -0.021 0.000 0.982 265 E CA 0.641 57.032 56.400 -0.015 0.000 0.803 265 E CB -0.155 29.537 29.700 -0.013 0.000 0.755 265 E HN 0.071 nan 8.360 nan 0.000 0.453 266 L N 1.212 122.421 121.223 -0.023 0.000 2.012 266 L HA -0.184 4.165 4.340 0.015 0.000 0.210 266 L C 1.997 178.856 176.870 -0.018 0.000 1.073 266 L CA 1.693 56.515 54.840 -0.029 0.000 0.748 266 L CB -0.346 41.693 42.059 -0.034 0.000 0.891 266 L HN 0.114 nan 8.230 nan 0.000 0.431 267 L N -1.255 119.962 121.223 -0.011 0.000 2.109 267 L HA -0.172 4.177 4.340 0.015 0.000 0.207 267 L C 2.625 179.507 176.870 0.020 0.000 1.086 267 L CA 1.135 55.982 54.840 0.011 0.000 0.760 267 L CB -0.511 41.547 42.059 -0.001 0.000 0.910 267 L HN 0.377 nan 8.230 nan 0.000 0.437 268 Q N -0.051 119.750 119.800 0.003 0.000 2.084 268 Q HA -0.175 4.173 4.340 0.015 0.000 0.202 268 Q C 2.351 178.343 176.000 -0.014 0.000 0.978 268 Q CA 1.289 57.093 55.803 0.001 0.000 0.844 268 Q CB -0.084 28.651 28.738 -0.005 0.000 0.898 268 Q HN 0.483 nan 8.270 nan 0.000 0.426 269 L N -0.057 121.148 121.223 -0.030 0.000 2.056 269 L HA -0.150 4.199 4.340 0.015 0.000 0.207 269 L C 2.477 179.296 176.870 -0.086 0.000 1.078 269 L CA 0.848 55.652 54.840 -0.060 0.000 0.749 269 L CB -0.533 41.484 42.059 -0.070 0.000 0.901 269 L HN 0.224 nan 8.230 nan 0.000 0.433 270 A N -0.261 122.527 122.820 -0.054 0.000 1.908 270 A HA -0.289 4.039 4.320 0.015 0.000 0.218 270 A C 1.993 179.599 177.584 0.036 0.000 1.181 270 A CA 2.257 54.279 52.037 -0.024 0.000 0.627 270 A CB -0.557 18.529 19.000 0.144 0.000 0.818 270 A HN 0.411 nan 8.150 nan 0.000 0.445 271 D N -0.580 119.851 120.400 0.052 0.000 2.103 271 D HA 0.064 4.713 4.640 0.015 0.000 0.199 271 D C 2.120 178.342 176.300 -0.131 0.000 0.978 271 D CA 1.489 55.527 54.000 0.062 0.000 0.829 271 D CB -0.240 40.640 40.800 0.134 0.000 0.981 271 D HN 0.298 nan 8.370 nan 0.000 0.464 272 A N -0.277 122.493 122.820 -0.083 0.000 1.898 272 A HA -0.039 4.290 4.320 0.015 0.000 0.216 272 A C 1.895 179.397 177.584 -0.136 0.000 1.181 272 A CA 0.929 52.914 52.037 -0.087 0.000 0.620 272 A CB -0.354 18.617 19.000 -0.049 0.000 0.819 272 A HN 0.299 nan 8.150 nan 0.000 0.442 273 L N -0.620 120.506 121.223 -0.161 0.000 2.585 273 L HA 0.227 4.575 4.340 0.015 0.000 0.226 273 L C 2.403 179.141 176.870 -0.219 0.000 1.113 273 L CA 0.814 55.556 54.840 -0.163 0.000 0.876 273 L CB -0.746 41.224 42.059 -0.148 0.000 1.072 273 L HN 0.352 nan 8.230 nan 0.000 0.468 274 G N 1.143 109.761 108.800 -0.302 0.000 2.505 274 G HA2 -0.245 3.724 3.960 0.015 0.000 0.220 274 G HA3 -0.245 3.724 3.960 0.015 0.000 0.220 274 G C -0.652 174.222 174.900 -0.044 0.000 1.145 274 G CA 0.823 45.812 45.100 -0.186 0.000 0.761 274 G HN 0.301 nan 8.290 nan 0.000 0.571 275 P HA 0.054 nan 4.420 nan 0.000 0.223 275 P C 1.737 179.032 177.300 -0.009 0.000 1.151 275 P CA 1.139 64.244 63.100 0.010 0.000 0.787 275 P CB 0.208 31.911 31.700 0.004 0.000 0.788 276 S N -0.824 114.848 115.700 -0.046 0.000 2.556 276 S HA 0.174 4.653 4.470 0.015 0.000 0.216 276 S C 0.952 175.528 174.600 -0.040 0.000 0.970 276 S CA -0.181 57.994 58.200 -0.041 0.000 0.912 276 S CB -0.464 62.714 63.200 -0.038 0.000 0.790 276 S HN 0.173 nan 8.310 nan 0.000 0.504 277 I N -1.697 118.844 120.570 -0.049 0.000 2.689 277 I HA 0.473 4.652 4.170 0.015 0.000 0.299 277 I C 0.846 176.964 176.117 0.000 0.000 1.059 277 I CA -1.250 60.010 61.300 -0.067 0.000 1.055 277 I CB 1.675 39.562 38.000 -0.189 0.000 1.243 277 I HN 0.094 nan 8.210 nan 0.000 0.425 278 C N 2.877 122.180 119.300 0.004 0.000 2.696 278 C HA 0.548 5.016 4.460 0.015 0.000 0.264 278 C C 0.435 175.488 174.990 0.106 0.000 1.288 278 C CA -0.266 58.782 59.018 0.050 0.000 1.717 278 C CB -0.662 27.070 27.740 -0.013 0.000 1.893 278 C HN 0.876 nan 8.230 nan 0.000 0.577 279 M N 0.375 120.000 119.600 0.042 0.000 2.562 279 M HA 0.521 5.010 4.480 0.015 0.000 0.281 279 M C -2.507 173.731 176.300 -0.103 0.000 1.195 279 M CA -0.582 54.761 55.300 0.073 0.000 0.888 279 M CB 1.986 34.640 32.600 0.091 0.000 1.731 279 M HN 0.234 nan 8.290 nan 0.000 0.493 280 L N 3.478 124.665 121.223 -0.061 0.000 2.376 280 L HA 0.589 4.938 4.340 0.015 0.000 0.275 280 L C -1.232 175.630 176.870 -0.014 0.000 0.987 280 L CA -0.427 54.317 54.840 -0.161 0.000 0.828 280 L CB 1.539 43.403 42.059 -0.324 0.000 1.249 280 L HN 0.730 nan 8.230 nan 0.000 0.409 281 K N 3.219 123.555 120.400 -0.107 0.000 2.211 281 K HA 0.478 4.807 4.320 0.015 0.000 0.275 281 K C -0.608 175.818 176.600 -0.289 0.000 1.024 281 K CA -0.411 55.717 56.287 -0.266 0.000 0.887 281 K CB 1.104 33.365 32.500 -0.398 0.000 1.084 281 K HN 0.689 nan 8.250 nan 0.000 0.463 282 T N 0.451 114.830 114.554 -0.291 0.000 2.888 282 T HA 0.334 4.692 4.350 0.015 0.000 0.284 282 T C -0.429 174.054 174.700 -0.361 0.000 1.017 282 T CA -0.858 61.117 62.100 -0.207 0.000 1.022 282 T CB 1.183 70.045 68.868 -0.009 0.000 1.013 282 T HN 0.497 nan 8.240 nan 0.000 0.465 283 H N 2.713 121.699 119.070 -0.141 0.000 2.697 283 H HA 0.298 4.862 4.556 0.014 0.000 0.270 283 H C 1.393 176.611 175.328 -0.184 0.000 1.188 283 H CA -0.547 55.401 56.048 -0.166 0.000 1.322 283 H CB 1.294 30.968 29.762 -0.146 0.000 1.405 283 H HN 0.643 nan 8.280 nan 0.000 0.502 284 V N 0.238 120.060 119.914 -0.155 0.000 2.759 284 V HA -0.163 3.966 4.120 0.015 0.000 0.256 284 V C 1.629 177.407 176.094 -0.528 0.000 1.080 284 V CA 1.782 63.869 62.300 -0.355 0.000 1.101 284 V CB -0.121 31.378 31.823 -0.540 0.000 0.698 284 V HN 0.529 nan 8.190 nan 0.000 0.477 285 D N 1.753 121.870 120.400 -0.473 0.000 2.363 285 D HA -0.082 4.567 4.640 0.015 0.000 0.226 285 D C 1.562 177.846 176.300 -0.027 0.000 1.020 285 D CA 1.115 55.005 54.000 -0.183 0.000 0.892 285 D CB -0.341 40.431 40.800 -0.046 0.000 0.900 285 D HN 0.755 nan 8.370 nan 0.000 0.531 286 I N -3.325 117.220 120.570 -0.041 0.000 4.018 286 I HA 0.253 4.432 4.170 0.015 0.000 0.337 286 I C 0.240 176.374 176.117 0.027 0.000 1.327 286 I CA -0.561 60.735 61.300 -0.007 0.000 1.100 286 I CB 0.087 38.069 38.000 -0.030 0.000 1.025 286 I HN -0.254 nan 8.210 nan 0.000 0.396 287 L N 2.841 124.092 121.223 0.047 0.000 2.433 287 L HA 0.218 4.567 4.340 0.015 0.000 0.275 287 L C 0.928 177.873 176.870 0.126 0.000 1.128 287 L CA -0.131 54.762 54.840 0.089 0.000 0.875 287 L CB 0.195 42.336 42.059 0.137 0.000 1.171 287 L HN 0.209 nan 8.230 nan 0.000 0.463 288 N N 2.043 120.794 118.700 0.086 0.000 2.309 288 N HA -0.119 4.630 4.740 0.015 0.000 0.182 288 N C 0.435 176.006 175.510 0.101 0.000 1.018 288 N CA 0.928 54.027 53.050 0.081 0.000 0.876 288 N CB 0.016 38.532 38.487 0.049 0.000 0.972 288 N HN 0.663 nan 8.380 nan 0.000 0.434 289 D N -1.243 119.221 120.400 0.107 0.000 2.819 289 D HA 0.012 4.660 4.640 0.015 0.000 0.326 289 D C -0.182 176.184 176.300 0.110 0.000 1.408 289 D CA -0.766 53.290 54.000 0.092 0.000 0.811 289 D CB -1.256 39.566 40.800 0.038 0.000 1.148 289 D HN -0.006 nan 8.370 nan 0.000 0.457 290 F N 2.836 122.820 119.950 0.058 0.000 2.629 290 F HA 0.281 4.818 4.527 0.016 0.000 0.377 290 F C 0.368 176.203 175.800 0.059 0.000 1.101 290 F CA 0.634 58.675 58.000 0.068 0.000 1.301 290 F CB 0.642 39.770 39.000 0.213 0.000 1.062 290 F HN 0.117 nan 8.300 nan 0.000 0.583 291 T N 3.972 117.998 114.554 -0.880 0.000 2.868 291 T HA 0.345 4.704 4.350 0.015 0.000 0.306 291 T C 0.561 174.642 174.700 -1.033 0.000 1.224 291 T CA -0.999 60.652 62.100 -0.749 0.000 1.012 291 T CB 1.160 69.862 68.868 -0.276 0.000 1.221 291 T HN 0.668 nan 8.240 nan 0.000 0.499 292 L N 0.501 121.424 121.223 -0.501 0.000 2.265 292 L HA -0.012 4.337 4.340 0.015 0.000 0.215 292 L C 2.269 178.996 176.870 -0.238 0.000 1.117 292 L CA 1.636 56.316 54.840 -0.266 0.000 0.782 292 L CB -0.470 41.603 42.059 0.024 0.000 0.914 292 L HN 0.846 nan 8.230 nan 0.000 0.441 293 D N -0.388 119.876 120.400 -0.228 0.000 2.117 293 D HA -0.151 4.498 4.640 0.015 0.000 0.198 293 D C 2.143 178.320 176.300 -0.204 0.000 0.982 293 D CA 0.829 54.730 54.000 -0.165 0.000 0.828 293 D CB 0.242 40.969 40.800 -0.122 0.000 0.967 293 D HN -0.002 nan 8.370 nan 0.000 0.464 294 V N 0.483 120.215 119.914 -0.304 0.000 2.407 294 V HA -0.240 3.889 4.120 0.015 0.000 0.248 294 V C 2.225 178.139 176.094 -0.299 0.000 1.055 294 V CA 1.264 63.393 62.300 -0.285 0.000 1.049 294 V CB -0.389 31.232 31.823 -0.335 0.000 0.662 294 V HN 0.341 nan 8.190 nan 0.000 0.455 295 M N -0.341 119.005 119.600 -0.425 0.000 2.200 295 M HA -0.080 4.409 4.480 0.015 0.000 0.265 295 M C 2.076 178.264 176.300 -0.187 0.000 1.066 295 M CA 1.373 56.412 55.300 -0.435 0.000 1.127 295 M CB -1.339 30.771 32.600 -0.817 0.000 1.379 295 M HN 0.316 nan 8.290 nan 0.000 0.420 296 K N 0.962 121.286 120.400 -0.128 0.000 2.063 296 K HA -0.200 4.129 4.320 0.015 0.000 0.208 296 K C 1.736 178.310 176.600 -0.044 0.000 1.048 296 K CA 1.754 58.014 56.287 -0.046 0.000 0.928 296 K CB 0.049 32.524 32.500 -0.041 0.000 0.713 296 K HN 0.415 nan 8.250 nan 0.000 0.442 297 E N 0.399 120.558 120.200 -0.068 0.000 2.107 297 E HA -0.175 4.184 4.350 0.015 0.000 0.191 297 E C 1.968 178.553 176.600 -0.025 0.000 0.982 297 E CA 0.811 57.184 56.400 -0.046 0.000 0.809 297 E CB -0.067 29.602 29.700 -0.052 0.000 0.756 297 E HN 0.188 nan 8.360 nan 0.000 0.459 298 L N 1.096 122.297 121.223 -0.036 0.000 2.083 298 L HA -0.143 4.206 4.340 0.015 0.000 0.209 298 L C 1.952 178.845 176.870 0.038 0.000 1.083 298 L CA 1.473 56.326 54.840 0.023 0.000 0.752 298 L CB -0.138 41.915 42.059 -0.009 0.000 0.899 298 L HN 0.106 nan 8.230 nan 0.000 0.433 299 I N -1.333 119.248 120.570 0.018 0.000 2.315 299 I HA -0.278 3.901 4.170 0.015 0.000 0.248 299 I C 2.230 178.318 176.117 -0.048 0.000 1.117 299 I CA 1.458 62.767 61.300 0.014 0.000 1.404 299 I CB -0.670 37.365 38.000 0.058 0.000 1.071 299 I HN 0.230 nan 8.210 nan 0.000 0.419 300 T N 1.337 115.868 114.554 -0.039 0.000 2.652 300 T HA -0.172 4.187 4.350 0.015 0.000 0.267 300 T C 1.945 176.587 174.700 -0.096 0.000 1.039 300 T CA 1.455 63.519 62.100 -0.059 0.000 1.153 300 T CB -0.339 68.505 68.868 -0.040 0.000 0.863 300 T HN 0.239 nan 8.240 nan 0.000 0.428 301 L N 0.563 121.754 121.223 -0.054 0.000 2.083 301 L HA -0.097 4.252 4.340 0.015 0.000 0.209 301 L C 2.988 179.702 176.870 -0.260 0.000 1.083 301 L CA 1.184 56.020 54.840 -0.006 0.000 0.752 301 L CB -0.613 41.565 42.059 0.198 0.000 0.899 301 L HN 0.249 nan 8.230 nan 0.000 0.433 302 A N -0.040 122.481 122.820 -0.498 0.000 1.933 302 A HA -0.207 4.122 4.320 0.015 0.000 0.218 302 A C 2.316 179.513 177.584 -0.645 0.000 1.175 302 A CA 1.611 52.944 52.037 -1.173 0.000 0.628 302 A CB -0.266 18.369 19.000 -0.609 0.000 0.814 302 A HN 0.320 nan 8.150 nan 0.000 0.444 303 K N -1.146 119.058 120.400 -0.327 0.000 2.116 303 K HA -0.070 4.259 4.320 0.015 0.000 0.203 303 K C 2.144 178.626 176.600 -0.196 0.000 1.052 303 K CA 1.034 57.200 56.287 -0.202 0.000 0.952 303 K CB -0.419 32.008 32.500 -0.123 0.000 0.729 303 K HN 0.597 nan 8.250 nan 0.000 0.446 304 C N 0.818 119.975 119.300 -0.238 0.000 2.462 304 C HA -0.082 4.387 4.460 0.015 0.000 0.278 304 C C 2.354 177.169 174.990 -0.291 0.000 1.253 304 C CA 0.770 59.618 59.018 -0.283 0.000 1.713 304 C CB -0.723 26.780 27.740 -0.395 0.000 2.049 304 C HN 0.444 nan 8.230 nan 0.000 0.477 305 H N -0.005 118.988 119.070 -0.127 0.000 2.563 305 H HA 0.198 4.763 4.556 0.015 0.000 0.264 305 H C 0.237 175.559 175.328 -0.010 0.000 0.957 305 H CA 0.838 56.878 56.048 -0.014 0.000 1.173 305 H CB -0.229 29.631 29.762 0.164 0.000 1.420 305 H HN 0.654 nan 8.280 nan 0.000 0.551 306 E N 0.184 120.352 120.200 -0.053 0.000 2.484 306 E HA -0.184 4.175 4.350 0.015 0.000 0.181 306 E C -1.162 175.494 176.600 0.093 0.000 1.458 306 E CA 0.295 56.674 56.400 -0.034 0.000 0.667 306 E CB -1.711 27.998 29.700 0.016 0.000 1.125 306 E HN 0.336 nan 8.360 nan 0.000 0.384 307 F N -1.426 118.559 119.950 0.059 0.000 2.626 307 F HA 0.694 5.229 4.527 0.015 0.000 0.311 307 F C -0.652 175.183 175.800 0.057 0.000 1.088 307 F CA -1.536 56.491 58.000 0.045 0.000 0.949 307 F CB 1.005 40.031 39.000 0.043 0.000 1.322 307 F HN -0.079 nan 8.300 nan 0.000 0.461 308 L N 2.491 123.919 121.223 0.341 0.000 2.421 308 L HA 0.510 4.859 4.340 0.015 0.000 0.263 308 L C -0.324 176.779 176.870 0.389 0.000 1.122 308 L CA -0.921 54.077 54.840 0.263 0.000 0.804 308 L CB 1.559 43.711 42.059 0.155 0.000 1.150 308 L HN 0.607 nan 8.230 nan 0.000 0.457 309 I N 2.032 122.800 120.570 0.330 0.000 2.321 309 I HA 0.224 4.403 4.170 0.015 0.000 0.291 309 I C -0.811 175.521 176.117 0.359 0.000 0.998 309 I CA -0.206 61.316 61.300 0.369 0.000 1.227 309 I CB 1.349 39.599 38.000 0.416 0.000 1.368 309 I HN 0.297 nan 8.210 nan 0.000 0.466 310 F N 7.072 127.101 119.950 0.133 0.000 2.496 310 F HA 0.460 4.995 4.527 0.014 0.000 0.341 310 F C -0.319 175.502 175.800 0.035 0.000 1.134 310 F CA -1.488 56.539 58.000 0.046 0.000 0.968 310 F CB 1.212 40.203 39.000 -0.014 0.000 1.205 310 F HN 0.390 nan 8.300 nan 0.000 0.436 311 E N 3.863 124.166 120.200 0.172 0.000 2.130 311 E HA 0.160 4.519 4.350 0.015 0.000 0.284 311 E C -0.821 175.613 176.600 -0.277 0.000 1.018 311 E CA -0.039 56.317 56.400 -0.072 0.000 0.817 311 E CB 0.694 30.403 29.700 0.016 0.000 1.078 311 E HN 0.517 nan 8.360 nan 0.000 0.396 312 D N 3.640 123.668 120.400 -0.620 0.000 3.085 312 D HA 0.048 4.697 4.640 0.015 0.000 0.243 312 D C 0.909 177.073 176.300 -0.228 0.000 1.232 312 D CA -0.047 53.590 54.000 -0.605 0.000 0.913 312 D CB -0.040 40.195 40.800 -0.940 0.000 1.108 312 D HN 0.365 nan 8.370 nan 0.000 0.468 313 R N 1.589 121.938 120.500 -0.251 0.000 2.189 313 R HA 0.023 4.372 4.340 0.015 0.000 0.218 313 R C 0.448 176.531 176.300 -0.362 0.000 1.074 313 R CA 0.645 56.503 56.100 -0.403 0.000 0.991 313 R CB -0.260 29.551 30.300 -0.815 0.000 0.883 313 R HN 0.069 nan 8.270 nan 0.000 0.457 314 K N 0.097 120.369 120.400 -0.213 0.000 3.148 314 K HA -0.191 4.137 4.320 0.015 0.000 0.267 314 K C -0.984 175.650 176.600 0.056 0.000 0.996 314 K CA 0.464 56.701 56.287 -0.083 0.000 0.737 314 K CB -1.848 30.669 32.500 0.027 0.000 1.308 314 K HN 0.117 nan 8.250 nan 0.000 0.470 315 F N 0.752 120.726 119.950 0.041 0.000 2.629 315 F HA 0.000 4.536 4.527 0.013 0.000 0.377 315 F C 1.243 177.116 175.800 0.121 0.000 1.101 315 F CA 1.033 59.065 58.000 0.053 0.000 1.301 315 F CB 0.644 39.633 39.000 -0.018 0.000 1.062 315 F HN 0.287 nan 8.300 nan 0.000 0.583 316 A N 2.779 125.784 122.820 0.308 0.000 3.464 316 A HA 0.386 4.715 4.320 0.015 0.000 0.243 316 A C -0.947 176.719 177.584 0.137 0.000 1.100 316 A CA -0.461 51.704 52.037 0.213 0.000 0.957 316 A CB -0.076 19.026 19.000 0.171 0.000 1.340 316 A HN 0.620 nan 8.150 nan 0.000 0.645 317 D N 0.081 120.560 120.400 0.131 0.000 2.664 317 D HA 0.456 5.105 4.640 0.015 0.000 0.292 317 D C 0.172 176.504 176.300 0.052 0.000 1.214 317 D CA -0.366 53.686 54.000 0.087 0.000 0.932 317 D CB 1.720 42.582 40.800 0.105 0.000 1.420 317 D HN 0.562 nan 8.370 nan 0.000 0.471 318 I N -1.182 119.408 120.570 0.034 0.000 2.993 318 I HA 0.330 4.508 4.170 0.015 0.000 0.286 318 I C 1.443 177.557 176.117 -0.005 0.000 1.215 318 I CA -0.038 61.269 61.300 0.012 0.000 1.393 318 I CB 0.537 38.543 38.000 0.011 0.000 1.371 318 I HN 0.399 nan 8.210 nan 0.000 0.602 319 G N 3.205 111.991 108.800 -0.023 0.000 2.440 319 G HA2 -0.319 3.650 3.960 0.015 0.000 0.218 319 G HA3 -0.319 3.650 3.960 0.015 0.000 0.218 319 G C 1.336 176.212 174.900 -0.041 0.000 1.154 319 G CA 1.065 46.137 45.100 -0.047 0.000 0.767 319 G HN 0.935 nan 8.290 nan 0.000 0.552 320 N N -0.069 118.618 118.700 -0.021 0.000 2.166 320 N HA -0.114 4.635 4.740 0.015 0.000 0.186 320 N C 2.077 177.584 175.510 -0.005 0.000 1.019 320 N CA 1.730 54.771 53.050 -0.015 0.000 0.856 320 N CB -0.038 38.445 38.487 -0.007 0.000 0.993 320 N HN 0.258 nan 8.380 nan 0.000 0.426 321 T N 0.815 115.374 114.554 0.007 0.000 2.809 321 T HA -0.062 4.297 4.350 0.015 0.000 0.260 321 T C 2.063 176.787 174.700 0.040 0.000 1.039 321 T CA 1.308 63.427 62.100 0.031 0.000 1.141 321 T CB -0.262 68.634 68.868 0.047 0.000 0.869 321 T HN 0.307 nan 8.240 nan 0.000 0.437 322 V N 2.178 122.095 119.914 0.004 0.000 2.490 322 V HA -0.170 3.959 4.120 0.015 0.000 0.250 322 V C 2.320 178.337 176.094 -0.127 0.000 1.061 322 V CA 1.927 64.186 62.300 -0.069 0.000 1.064 322 V CB -1.023 30.673 31.823 -0.210 0.000 0.670 322 V HN 0.585 nan 8.190 nan 0.000 0.461 323 K N 1.379 121.733 120.400 -0.076 0.000 2.057 323 K HA -0.171 4.158 4.320 0.015 0.000 0.207 323 K C 2.114 178.723 176.600 0.015 0.000 1.049 323 K CA 1.921 58.185 56.287 -0.038 0.000 0.931 323 K CB -0.488 31.983 32.500 -0.049 0.000 0.714 323 K HN 0.472 nan 8.250 nan 0.000 0.440 324 K N 0.736 121.153 120.400 0.029 0.000 2.103 324 K HA -0.087 4.241 4.320 0.015 0.000 0.204 324 K C 2.339 179.005 176.600 0.110 0.000 1.052 324 K CA 1.577 57.894 56.287 0.050 0.000 0.945 324 K CB -0.054 32.470 32.500 0.040 0.000 0.722 324 K HN 0.304 nan 8.250 nan 0.000 0.443 325 Q N -0.454 119.450 119.800 0.173 0.000 2.291 325 Q HA -0.177 4.172 4.340 0.015 0.000 0.206 325 Q C 1.654 177.924 176.000 0.450 0.000 0.976 325 Q CA 1.190 57.179 55.803 0.311 0.000 0.875 325 Q CB -0.053 28.950 28.738 0.441 0.000 0.927 325 Q HN 0.334 nan 8.270 nan 0.000 0.450 326 Y N 0.808 121.204 120.300 0.160 0.000 2.301 326 Y HA -0.012 4.548 4.550 0.017 0.000 0.295 326 Y C 1.931 177.868 175.900 0.061 0.000 1.119 326 Y CA 1.178 59.356 58.100 0.130 0.000 1.162 326 Y CB 0.161 38.498 38.460 -0.205 0.000 1.046 326 Y HN 0.007 nan 8.280 nan 0.000 0.538 327 E N -0.423 119.771 120.200 -0.011 0.000 2.140 327 E HA 0.141 4.500 4.350 0.015 0.000 0.191 327 E C 1.333 177.930 176.600 -0.006 0.000 0.973 327 E CA 0.579 56.908 56.400 -0.118 0.000 0.829 327 E CB -0.146 29.487 29.700 -0.112 0.000 0.781 327 E HN 0.450 nan 8.360 nan 0.000 0.466 328 G N -0.591 108.240 108.800 0.052 0.000 2.782 328 G HA2 0.491 4.460 3.960 0.015 0.000 0.201 328 G HA3 0.491 4.460 3.960 0.015 0.000 0.201 328 G C 0.326 175.271 174.900 0.074 0.000 1.374 328 G CA -0.150 44.982 45.100 0.054 0.000 1.039 328 G HN 0.495 nan 8.290 nan 0.000 0.576 329 G N -1.237 107.583 108.800 0.034 0.000 2.645 329 G HA2 -0.198 3.771 3.960 0.015 0.000 0.246 329 G HA3 -0.198 3.771 3.960 0.015 0.000 0.246 329 G C 0.835 175.716 174.900 -0.032 0.000 1.322 329 G CA 0.067 45.155 45.100 -0.020 0.000 0.898 329 G HN 0.700 nan 8.290 nan 0.000 0.573 330 I N -0.203 120.263 120.570 -0.174 0.000 2.439 330 I HA 0.034 4.213 4.170 0.015 0.000 0.251 330 I C 2.631 178.765 176.117 0.028 0.000 1.139 330 I CA 1.542 62.758 61.300 -0.139 0.000 1.438 330 I CB -0.944 36.858 38.000 -0.331 0.000 1.085 330 I HN 0.388 nan 8.210 nan 0.000 0.427 331 F N 1.416 121.396 119.950 0.051 0.000 2.335 331 F HA 0.065 4.601 4.527 0.015 0.000 0.296 331 F C 1.198 177.261 175.800 0.439 0.000 1.091 331 F CA -0.192 57.839 58.000 0.052 0.000 1.399 331 F CB -0.618 38.337 39.000 -0.076 0.000 1.067 331 F HN 0.001 nan 8.300 nan 0.000 0.520 332 K N 0.705 121.352 120.400 0.413 0.000 3.490 332 K HA -0.246 4.083 4.320 0.015 0.000 0.273 332 K C 1.005 177.690 176.600 0.141 0.000 0.916 332 K CA 0.134 56.583 56.287 0.271 0.000 0.718 332 K CB -1.796 30.867 32.500 0.272 0.000 1.477 332 K HN 0.354 nan 8.250 nan 0.000 0.452 333 I N 0.204 120.794 120.570 0.033 0.000 2.208 333 I HA -0.331 3.848 4.170 0.015 0.000 0.245 333 I C 2.458 178.116 176.117 -0.765 0.000 1.097 333 I CA 1.850 62.843 61.300 -0.511 0.000 1.363 333 I CB -0.236 37.729 38.000 -0.057 0.000 1.051 333 I HN 0.594 nan 8.210 nan 0.000 0.413 334 A N -0.464 122.073 122.820 -0.471 0.000 2.067 334 A HA -0.137 4.192 4.320 0.015 0.000 0.219 334 A C 2.374 179.759 177.584 -0.332 0.000 1.158 334 A CA 1.634 53.319 52.037 -0.587 0.000 0.661 334 A CB -0.478 17.873 19.000 -1.081 0.000 0.801 334 A HN 0.374 nan 8.150 nan 0.000 0.452 335 S N -1.220 114.335 115.700 -0.243 0.000 2.481 335 S HA -0.053 4.425 4.470 0.015 0.000 0.231 335 S C 1.237 175.914 174.600 0.129 0.000 0.996 335 S CA 1.004 59.196 58.200 -0.012 0.000 0.942 335 S CB -0.322 62.957 63.200 0.132 0.000 0.768 335 S HN 1.014 nan 8.310 nan 0.000 0.520 336 W N -0.806 120.564 121.300 0.115 0.000 2.340 336 W HA 0.577 5.246 4.660 0.016 0.000 0.250 336 W C -0.127 176.478 176.519 0.145 0.000 0.952 336 W CA -0.293 57.127 57.345 0.124 0.000 1.219 336 W CB -0.092 29.448 29.460 0.133 0.000 0.921 336 W HN 0.079 nan 8.180 nan 0.000 0.603 337 A N 2.781 125.502 122.820 -0.165 0.000 2.269 337 A HA 0.271 4.600 4.320 0.015 0.000 0.302 337 A C 0.986 178.633 177.584 0.105 0.000 1.266 337 A CA -0.078 51.963 52.037 0.007 0.000 0.894 337 A CB 0.479 19.314 19.000 -0.275 0.000 1.147 337 A HN 0.143 nan 8.150 nan 0.000 0.537 338 D N 1.719 122.220 120.400 0.169 0.000 2.117 338 D HA -0.056 4.593 4.640 0.015 0.000 0.197 338 D C 0.280 176.632 176.300 0.088 0.000 0.987 338 D CA 1.492 55.572 54.000 0.134 0.000 0.829 338 D CB 0.130 41.006 40.800 0.126 0.000 0.961 338 D HN 0.505 nan 8.370 nan 0.000 0.460 339 L N 0.378 121.655 121.223 0.089 0.000 2.370 339 L HA 0.407 4.756 4.340 0.015 0.000 0.266 339 L C -0.234 176.714 176.870 0.130 0.000 1.002 339 L CA -0.930 53.898 54.840 -0.020 0.000 0.818 339 L CB 2.664 44.587 42.059 -0.227 0.000 1.325 339 L HN -0.216 nan 8.230 nan 0.000 0.418 340 V N -1.162 118.762 119.914 0.016 0.000 3.141 340 V HA 0.765 4.894 4.120 0.015 0.000 0.312 340 V C -1.244 174.857 176.094 0.011 0.000 1.157 340 V CA -0.699 61.678 62.300 0.127 0.000 1.041 340 V CB 2.088 33.975 31.823 0.106 0.000 1.071 340 V HN 0.900 nan 8.190 nan 0.000 0.441 341 N N 0.359 119.149 118.700 0.149 0.000 2.321 341 N HA 0.885 5.633 4.740 0.015 0.000 0.290 341 N C -0.881 174.675 175.510 0.077 0.000 1.212 341 N CA -0.235 52.835 53.050 0.033 0.000 0.767 341 N CB 2.159 40.700 38.487 0.089 0.000 1.494 341 N HN 1.492 nan 8.380 nan 0.000 0.479 342 A N 0.063 122.872 122.820 -0.018 0.000 2.486 342 A HA 0.498 4.826 4.320 0.015 0.000 0.300 342 A C -1.182 176.381 177.584 -0.036 0.000 1.048 342 A CA -0.722 51.338 52.037 0.038 0.000 0.696 342 A CB 0.912 19.937 19.000 0.041 0.000 1.278 342 A HN 0.735 nan 8.150 nan 0.000 0.405 343 H N 1.145 120.276 119.070 0.101 0.000 2.615 343 H HA 0.265 4.829 4.556 0.014 0.000 0.363 343 H C 1.341 176.706 175.328 0.061 0.000 1.148 343 H CA 0.901 57.016 56.048 0.110 0.000 1.401 343 H CB 1.793 31.636 29.762 0.135 0.000 1.461 343 H HN 0.636 nan 8.280 nan 0.000 0.588 344 V N 0.537 120.560 119.914 0.181 0.000 3.650 344 V HA -0.015 4.114 4.120 0.015 0.000 0.271 344 V C 2.024 178.076 176.094 -0.070 0.000 1.281 344 V CA 0.372 62.656 62.300 -0.026 0.000 1.120 344 V CB -0.378 31.348 31.823 -0.161 0.000 0.856 344 V HN 0.463 nan 8.190 nan 0.000 0.443 345 V N 2.283 122.240 119.914 0.072 0.000 2.380 345 V HA -0.111 4.017 4.120 0.015 0.000 0.251 345 V C 0.459 176.578 176.094 0.041 0.000 1.063 345 V CA 2.963 65.320 62.300 0.096 0.000 1.055 345 V CB -1.062 30.885 31.823 0.207 0.000 0.657 345 V HN 0.624 nan 8.190 nan 0.000 0.455 346 P HA 0.255 nan 4.420 nan 0.000 0.242 346 P C 0.588 177.887 177.300 -0.002 0.000 1.197 346 P CA 1.175 64.289 63.100 0.022 0.000 0.765 346 P CB -0.439 31.280 31.700 0.031 0.000 0.936 347 G N -0.180 108.605 108.800 -0.023 0.000 2.756 347 G HA2 -0.182 3.787 3.960 0.015 0.000 0.678 347 G HA3 -0.182 3.787 3.960 0.015 0.000 0.678 347 G C 0.933 175.807 174.900 -0.043 0.000 1.349 347 G CA -0.103 44.977 45.100 -0.032 0.000 0.847 347 G HN 0.170 nan 8.290 nan 0.000 0.548 348 S N -0.672 115.006 115.700 -0.036 0.000 2.474 348 S HA 0.094 4.573 4.470 0.015 0.000 0.235 348 S C 2.584 177.123 174.600 -0.101 0.000 0.997 348 S CA 1.686 59.842 58.200 -0.073 0.000 0.949 348 S CB -0.384 62.841 63.200 0.042 0.000 0.766 348 S HN 2.244 nan 8.310 nan 0.000 0.517 349 G N 1.387 110.158 108.800 -0.048 0.000 2.475 349 G HA2 -0.200 3.769 3.960 0.015 0.000 0.220 349 G HA3 -0.200 3.769 3.960 0.015 0.000 0.220 349 G C 1.403 176.259 174.900 -0.074 0.000 1.125 349 G CA 0.886 45.958 45.100 -0.046 0.000 0.755 349 G HN 0.500 nan 8.290 nan 0.000 0.565 350 V N 0.284 120.152 119.914 -0.077 0.000 2.358 350 V HA -0.141 3.987 4.120 0.015 0.000 0.246 350 V C 2.946 178.960 176.094 -0.133 0.000 1.047 350 V CA 1.961 64.211 62.300 -0.083 0.000 1.035 350 V CB -0.108 31.693 31.823 -0.036 0.000 0.658 350 V HN 0.226 nan 8.190 nan 0.000 0.452 351 V N -0.213 119.595 119.914 -0.178 0.000 2.453 351 V HA -0.197 3.932 4.120 0.015 0.000 0.247 351 V C 2.418 178.403 176.094 -0.182 0.000 1.048 351 V CA 2.167 64.343 62.300 -0.207 0.000 1.049 351 V CB -0.753 30.814 31.823 -0.427 0.000 0.672 351 V HN 0.517 nan 8.190 nan 0.000 0.457 352 K N 0.723 121.018 120.400 -0.175 0.000 2.103 352 K HA -0.105 4.223 4.320 0.015 0.000 0.207 352 K C 2.238 178.771 176.600 -0.111 0.000 1.048 352 K CA 1.561 57.798 56.287 -0.083 0.000 0.930 352 K CB -0.688 31.800 32.500 -0.020 0.000 0.716 352 K HN 0.539 nan 8.250 nan 0.000 0.444 353 G N 1.159 109.889 108.800 -0.117 0.000 2.414 353 G HA2 -0.216 3.753 3.960 0.015 0.000 0.215 353 G HA3 -0.216 3.753 3.960 0.015 0.000 0.215 353 G C 1.469 176.274 174.900 -0.158 0.000 1.188 353 G CA 0.569 45.598 45.100 -0.118 0.000 0.783 353 G HN 0.089 nan 8.290 nan 0.000 0.537 354 L N -0.169 120.928 121.223 -0.210 0.000 2.079 354 L HA -0.142 4.207 4.340 0.015 0.000 0.210 354 L C 3.042 179.686 176.870 -0.377 0.000 1.081 354 L CA 1.280 55.979 54.840 -0.236 0.000 0.752 354 L CB -0.456 41.430 42.059 -0.289 0.000 0.896 354 L HN 0.278 nan 8.230 nan 0.000 0.433 355 Q N -0.095 119.341 119.800 -0.606 0.000 2.152 355 Q HA -0.251 4.098 4.340 0.015 0.000 0.206 355 Q C 2.098 177.799 176.000 -0.499 0.000 0.985 355 Q CA 1.613 56.862 55.803 -0.924 0.000 0.863 355 Q CB 0.045 28.529 28.738 -0.424 0.000 0.904 355 Q HN 0.514 nan 8.270 nan 0.000 0.422 356 E N -0.873 119.156 120.200 -0.284 0.000 2.153 356 E HA -0.163 4.196 4.350 0.015 0.000 0.194 356 E C 1.881 178.372 176.600 -0.182 0.000 0.988 356 E CA 1.350 57.641 56.400 -0.183 0.000 0.811 356 E CB 0.207 29.834 29.700 -0.122 0.000 0.746 356 E HN 0.221 nan 8.360 nan 0.000 0.466 357 V N 0.113 119.918 119.914 -0.182 0.000 2.500 357 V HA -0.025 4.104 4.120 0.015 0.000 0.243 357 V C 2.275 178.227 176.094 -0.238 0.000 1.039 357 V CA 1.576 63.752 62.300 -0.206 0.000 1.053 357 V CB -0.318 31.359 31.823 -0.244 0.000 0.695 357 V HN 0.320 nan 8.190 nan 0.000 0.463 358 G N -0.095 108.591 108.800 -0.190 0.000 2.408 358 G HA2 -0.137 3.832 3.960 0.015 0.000 0.217 358 G HA3 -0.137 3.832 3.960 0.015 0.000 0.217 358 G C 1.583 176.428 174.900 -0.092 0.000 1.150 358 G CA 0.654 45.728 45.100 -0.043 0.000 0.776 358 G HN 0.409 nan 8.290 nan 0.000 0.542 359 L N 0.805 121.883 121.223 -0.242 0.000 2.005 359 L HA -0.028 4.321 4.340 0.015 0.000 0.207 359 L C 0.095 176.854 176.870 -0.185 0.000 1.072 359 L CA 1.104 55.877 54.840 -0.111 0.000 0.744 359 L CB -1.134 40.858 42.059 -0.112 0.000 0.895 359 L HN 0.176 nan 8.230 nan 0.000 0.433 360 P HA -0.131 nan 4.420 nan 0.000 0.220 360 P C 1.513 178.434 177.300 -0.631 0.000 1.148 360 P CA 1.281 64.190 63.100 -0.318 0.000 0.803 360 P CB 0.089 31.671 31.700 -0.197 0.000 0.782 361 L N -2.102 118.848 121.223 -0.456 0.000 2.611 361 L HA 0.137 4.486 4.340 0.015 0.000 0.229 361 L C 0.177 176.909 176.870 -0.232 0.000 1.137 361 L CA -0.018 54.589 54.840 -0.388 0.000 0.901 361 L CB -0.847 41.103 42.059 -0.182 0.000 1.098 361 L HN 0.175 nan 8.230 nan 0.000 0.456 362 H N -1.104 118.023 119.070 0.095 0.000 2.941 362 H HA -0.096 4.469 4.556 0.015 0.000 0.279 362 H C 0.099 175.556 175.328 0.214 0.000 1.247 362 H CA 0.135 56.262 56.048 0.131 0.000 1.129 362 H CB -1.372 28.434 29.762 0.074 0.000 1.313 362 H HN 0.280 nan 8.280 nan 0.000 0.384 363 R N 0.638 121.331 120.500 0.321 0.000 2.607 363 R HA 0.766 5.114 4.340 0.015 0.000 0.261 363 R C 1.139 177.628 176.300 0.315 0.000 1.051 363 R CA -0.080 56.225 56.100 0.341 0.000 1.110 363 R CB 1.191 31.733 30.300 0.403 0.000 1.158 363 R HN 0.302 nan 8.270 nan 0.000 0.543 364 G N -1.092 107.683 108.800 -0.042 0.000 2.569 364 G HA2 0.528 4.497 3.960 0.015 0.000 0.300 364 G HA3 0.528 4.497 3.960 0.015 0.000 0.300 364 G C -1.327 173.111 174.900 -0.770 0.000 1.269 364 G CA -0.320 44.431 45.100 -0.581 0.000 0.959 364 G HN 0.569 nan 8.290 nan 0.000 0.478 365 C N 0.652 119.293 119.300 -1.098 0.000 2.712 365 C HA 0.816 5.285 4.460 0.015 0.000 0.308 365 C C -0.648 173.950 174.990 -0.654 0.000 1.201 365 C CA -0.731 57.757 59.018 -0.884 0.000 1.554 365 C CB 0.271 27.289 27.740 -1.204 0.000 2.117 365 C HN 0.641 nan 8.230 nan 0.000 0.480 366 L N 5.161 126.079 121.223 -0.510 0.000 2.329 366 L HA 0.609 4.958 4.340 0.015 0.000 0.279 366 L C -0.494 176.171 176.870 -0.342 0.000 1.014 366 L CA -0.514 54.041 54.840 -0.475 0.000 0.814 366 L CB 1.328 43.114 42.059 -0.455 0.000 1.257 366 L HN 0.491 nan 8.230 nan 0.000 0.424 367 L N 3.676 124.689 121.223 -0.351 0.000 2.325 367 L HA 0.480 4.829 4.340 0.015 0.000 0.279 367 L C -0.273 176.602 176.870 0.009 0.000 1.054 367 L CA -0.595 54.150 54.840 -0.159 0.000 0.804 367 L CB 1.917 43.898 42.059 -0.131 0.000 1.200 367 L HN 0.488 nan 8.230 nan 0.000 0.436 368 I N 2.605 123.185 120.570 0.017 0.000 2.294 368 I HA 0.128 4.307 4.170 0.015 0.000 0.295 368 I C 0.983 177.224 176.117 0.205 0.000 1.098 368 I CA 0.171 61.510 61.300 0.065 0.000 1.277 368 I CB 1.334 39.270 38.000 -0.107 0.000 1.434 368 I HN 0.784 nan 8.210 nan 0.000 0.498 369 A N 5.499 128.441 122.820 0.203 0.000 2.044 369 A HA 0.220 4.549 4.320 0.015 0.000 0.213 369 A C 0.680 178.364 177.584 0.167 0.000 1.169 369 A CA 0.666 52.810 52.037 0.179 0.000 0.724 369 A CB 0.205 19.219 19.000 0.023 0.000 0.840 369 A HN 0.672 nan 8.150 nan 0.000 0.463 370 E N -1.364 118.908 120.200 0.120 0.000 2.383 370 E HA 0.621 4.980 4.350 0.015 0.000 0.275 370 E C -1.390 175.251 176.600 0.068 0.000 0.918 370 E CA -0.540 55.903 56.400 0.072 0.000 0.764 370 E CB 1.922 31.644 29.700 0.036 0.000 1.252 370 E HN 0.244 nan 8.360 nan 0.000 0.449 371 M N 0.901 120.521 119.600 0.033 0.000 2.602 371 M HA 0.227 4.716 4.480 0.015 0.000 0.312 371 M C 0.772 177.072 176.300 0.000 0.000 1.181 371 M CA -0.597 54.721 55.300 0.031 0.000 0.910 371 M CB 2.011 34.631 32.600 0.034 0.000 1.723 371 M HN 0.658 nan 8.290 nan 0.000 0.459 372 S N -0.781 114.915 115.700 -0.007 0.000 2.527 372 S HA 0.043 4.522 4.470 0.015 0.000 0.222 372 S C 0.598 175.155 174.600 -0.072 0.000 0.985 372 S CA -0.085 58.092 58.200 -0.038 0.000 0.921 372 S CB -0.418 62.753 63.200 -0.049 0.000 0.772 372 S HN 0.713 nan 8.310 nan 0.000 0.529 373 S N 1.464 117.127 115.700 -0.062 0.000 2.610 373 S HA 0.451 4.930 4.470 0.015 0.000 0.273 373 S C -0.076 174.485 174.600 -0.065 0.000 1.274 373 S CA -0.686 57.469 58.200 -0.075 0.000 1.023 373 S CB 0.659 63.822 63.200 -0.060 0.000 0.962 373 S HN 0.223 nan 8.310 nan 0.000 0.523 374 T N 1.977 116.491 114.554 -0.067 0.000 2.888 374 T HA 0.479 4.838 4.350 0.015 0.000 0.301 374 T C 1.409 176.078 174.700 -0.052 0.000 1.001 374 T CA 0.803 62.870 62.100 -0.055 0.000 1.147 374 T CB 0.115 68.953 68.868 -0.050 0.000 0.931 374 T HN 1.488 nan 8.240 nan 0.000 0.541 375 G N 2.731 111.501 108.800 -0.050 0.000 2.157 375 G HA2 -0.279 3.690 3.960 0.015 0.000 0.248 375 G HA3 -0.279 3.690 3.960 0.015 0.000 0.248 375 G C 0.417 175.277 174.900 -0.067 0.000 0.979 375 G CA 0.165 45.234 45.100 -0.052 0.000 0.650 375 G HN 1.013 nan 8.290 nan 0.000 0.529 376 S N -0.384 115.273 115.700 -0.072 0.000 2.563 376 S HA 0.283 4.762 4.470 0.015 0.000 0.294 376 S C 1.644 176.169 174.600 -0.126 0.000 1.279 376 S CA 0.299 58.442 58.200 -0.095 0.000 1.069 376 S CB 0.221 63.374 63.200 -0.078 0.000 0.828 376 S HN 0.545 nan 8.310 nan 0.000 0.497 377 L N 3.875 124.983 121.223 -0.191 0.000 2.607 377 L HA 0.262 4.611 4.340 0.015 0.000 0.228 377 L C 1.411 178.028 176.870 -0.422 0.000 1.123 377 L CA -0.009 54.686 54.840 -0.241 0.000 0.890 377 L CB -0.388 41.532 42.059 -0.231 0.000 1.103 377 L HN 0.759 nan 8.230 nan 0.000 0.468 378 A N 1.311 123.873 122.820 -0.430 0.000 3.056 378 A HA 0.441 4.770 4.320 0.015 0.000 0.274 378 A C 0.469 177.988 177.584 -0.108 0.000 1.661 378 A CA -0.010 51.734 52.037 -0.490 0.000 1.363 378 A CB -0.811 18.042 19.000 -0.245 0.000 1.139 378 A HN 0.329 nan 8.150 nan 0.000 0.598 379 T N -3.200 111.322 114.554 -0.054 0.000 2.841 379 T HA 0.725 5.084 4.350 0.015 0.000 0.296 379 T C 0.849 175.585 174.700 0.060 0.000 1.166 379 T CA 0.250 62.355 62.100 0.008 0.000 1.007 379 T CB 1.074 69.927 68.868 -0.025 0.000 1.253 379 T HN 1.973 nan 8.240 nan 0.000 0.511 380 G N 1.713 110.537 108.800 0.040 0.000 2.690 380 G HA2 -0.376 3.593 3.960 0.015 0.000 0.334 380 G HA3 -0.376 3.593 3.960 0.015 0.000 0.334 380 G C 0.638 175.577 174.900 0.064 0.000 1.250 380 G CA 1.118 46.243 45.100 0.041 0.000 0.994 380 G HN 0.860 nan 8.290 nan 0.000 0.549 381 D N -0.657 119.784 120.400 0.069 0.000 2.218 381 D HA -0.032 4.616 4.640 0.015 0.000 0.204 381 D C 1.874 178.230 176.300 0.095 0.000 0.976 381 D CA 1.627 55.667 54.000 0.066 0.000 0.853 381 D CB -0.232 40.602 40.800 0.057 0.000 0.939 381 D HN 0.487 nan 8.370 nan 0.000 0.481 382 Y N 1.249 121.552 120.300 0.004 0.000 2.163 382 Y HA -0.233 4.319 4.550 0.003 0.000 0.288 382 Y C 2.338 178.243 175.900 0.010 0.000 1.136 382 Y CA 1.814 59.921 58.100 0.012 0.000 1.147 382 Y CB -0.223 38.245 38.460 0.014 0.000 0.987 382 Y HN -0.108 nan 8.280 nan 0.000 0.509 383 T N 0.623 115.332 114.554 0.258 0.000 2.746 383 T HA -0.184 4.175 4.350 0.015 0.000 0.267 383 T C 1.829 176.538 174.700 0.015 0.000 1.039 383 T CA 1.761 63.940 62.100 0.131 0.000 1.142 383 T CB -0.259 68.651 68.868 0.070 0.000 0.866 383 T HN 0.329 nan 8.240 nan 0.000 0.444 384 R N 0.886 121.394 120.500 0.014 0.000 2.096 384 R HA 0.020 4.369 4.340 0.015 0.000 0.235 384 R C 2.810 179.100 176.300 -0.016 0.000 1.127 384 R CA 1.214 57.308 56.100 -0.010 0.000 0.968 384 R CB -0.455 29.848 30.300 0.004 0.000 0.861 384 R HN 0.375 nan 8.270 nan 0.000 0.440 385 A N 1.209 124.007 122.820 -0.038 0.000 1.902 385 A HA -0.117 4.212 4.320 0.015 0.000 0.217 385 A C 2.367 179.911 177.584 -0.066 0.000 1.181 385 A CA 1.650 53.645 52.037 -0.069 0.000 0.623 385 A CB -0.596 18.317 19.000 -0.145 0.000 0.818 385 A HN 0.396 nan 8.150 nan 0.000 0.443 386 A N -0.493 122.280 122.820 -0.079 0.000 1.902 386 A HA -0.012 4.317 4.320 0.015 0.000 0.217 386 A C 2.223 179.876 177.584 0.115 0.000 1.181 386 A CA 1.834 53.873 52.037 0.002 0.000 0.623 386 A CB -0.926 18.110 19.000 0.059 0.000 0.818 386 A HN 0.407 nan 8.150 nan 0.000 0.443 387 V N -0.016 119.925 119.914 0.044 0.000 2.295 387 V HA -0.262 3.867 4.120 0.015 0.000 0.246 387 V C 2.633 178.806 176.094 0.131 0.000 1.049 387 V CA 2.336 64.681 62.300 0.074 0.000 1.024 387 V CB -0.858 30.920 31.823 -0.075 0.000 0.648 387 V HN 0.697 nan 8.190 nan 0.000 0.447 388 R N -0.240 120.308 120.500 0.081 0.000 2.081 388 R HA -0.149 4.200 4.340 0.015 0.000 0.235 388 R C 2.316 178.684 176.300 0.112 0.000 1.131 388 R CA 1.842 57.995 56.100 0.089 0.000 0.960 388 R CB -0.277 30.055 30.300 0.053 0.000 0.856 388 R HN 0.413 nan 8.270 nan 0.000 0.436 389 M N -0.227 119.432 119.600 0.098 0.000 2.117 389 M HA -0.113 4.376 4.480 0.015 0.000 0.262 389 M C 2.426 178.840 176.300 0.189 0.000 1.065 389 M CA 1.756 57.140 55.300 0.141 0.000 1.114 389 M CB -0.276 32.348 32.600 0.039 0.000 1.361 389 M HN 0.369 nan 8.290 nan 0.000 0.408 390 A N 0.386 123.242 122.820 0.060 0.000 1.902 390 A HA -0.176 4.153 4.320 0.015 0.000 0.217 390 A C 1.886 179.564 177.584 0.156 0.000 1.181 390 A CA 1.705 53.683 52.037 -0.098 0.000 0.623 390 A CB -0.704 17.919 19.000 -0.630 0.000 0.818 390 A HN 0.528 nan 8.150 nan 0.000 0.443 391 E N -0.273 120.077 120.200 0.250 0.000 2.153 391 E HA -0.194 4.165 4.350 0.015 0.000 0.194 391 E C 1.697 178.417 176.600 0.199 0.000 0.988 391 E CA 1.350 57.967 56.400 0.361 0.000 0.811 391 E CB -0.138 29.724 29.700 0.269 0.000 0.746 391 E HN 0.732 nan 8.360 nan 0.000 0.466 392 E N -0.483 119.790 120.200 0.121 0.000 2.478 392 E HA -0.040 4.319 4.350 0.015 0.000 0.194 392 E C 0.195 176.613 176.600 -0.302 0.000 1.045 392 E CA 0.374 56.735 56.400 -0.065 0.000 0.868 392 E CB 0.250 29.902 29.700 -0.079 0.000 0.885 392 E HN 0.343 nan 8.360 nan 0.000 0.505 393 H N -1.215 117.915 119.070 0.100 0.000 2.562 393 H HA 0.093 4.657 4.556 0.013 0.000 0.249 393 H C 1.242 176.657 175.328 0.145 0.000 1.195 393 H CA -0.021 56.091 56.048 0.107 0.000 0.938 393 H CB 0.571 30.387 29.762 0.090 0.000 1.891 393 H HN 0.030 nan 8.280 nan 0.000 0.595 394 S N 0.283 116.111 115.700 0.214 0.000 2.469 394 S HA -0.208 4.271 4.470 0.015 0.000 0.238 394 S C 1.841 176.573 174.600 0.220 0.000 0.998 394 S CA 1.088 59.424 58.200 0.227 0.000 0.957 394 S CB 0.105 63.386 63.200 0.135 0.000 0.764 394 S HN 0.643 nan 8.310 nan 0.000 0.514 395 E N 0.105 120.435 120.200 0.217 0.000 2.268 395 E HA -0.116 4.243 4.350 0.015 0.000 0.195 395 E C 1.391 178.257 176.600 0.444 0.000 0.995 395 E CA 0.832 57.385 56.400 0.255 0.000 0.836 395 E CB -0.384 29.418 29.700 0.169 0.000 0.763 395 E HN 0.675 nan 8.360 nan 0.000 0.491 396 F N 1.061 121.113 119.950 0.170 0.000 2.640 396 F HA 0.230 4.765 4.527 0.014 0.000 0.285 396 F C 0.450 176.187 175.800 -0.105 0.000 1.031 396 F CA -0.363 57.678 58.000 0.067 0.000 1.240 396 F CB 0.641 39.670 39.000 0.049 0.000 1.011 396 F HN -0.303 nan 8.300 nan 0.000 0.656 397 V N 3.420 123.261 119.914 -0.120 0.000 2.455 397 V HA 0.146 4.275 4.120 0.015 0.000 0.273 397 V C 1.134 177.103 176.094 -0.209 0.000 1.045 397 V CA 0.413 62.518 62.300 -0.325 0.000 0.976 397 V CB 0.861 32.538 31.823 -0.244 0.000 0.993 397 V HN 0.231 nan 8.190 nan 0.000 0.475 398 V N 2.115 121.803 119.914 -0.376 0.000 3.578 398 V HA 0.815 4.944 4.120 0.015 0.000 0.290 398 V C 0.676 176.665 176.094 -0.176 0.000 1.376 398 V CA 0.921 63.099 62.300 -0.203 0.000 1.083 398 V CB -0.153 31.467 31.823 -0.338 0.000 0.911 398 V HN 1.092 nan 8.190 nan 0.000 0.433 399 G N 0.100 108.555 108.800 -0.575 0.000 2.398 399 G HA2 0.379 4.348 3.960 0.015 0.000 0.251 399 G HA3 0.379 4.348 3.960 0.015 0.000 0.251 399 G C -1.655 172.526 174.900 -1.199 0.000 1.277 399 G CA -0.403 44.162 45.100 -0.890 0.000 0.927 399 G HN 0.229 nan 8.290 nan 0.000 0.477 400 F N -0.230 119.519 119.950 -0.335 0.000 2.599 400 F HA 0.698 5.235 4.527 0.017 0.000 0.311 400 F C -0.082 175.639 175.800 -0.130 0.000 1.076 400 F CA -1.069 56.796 58.000 -0.225 0.000 0.937 400 F CB 2.048 40.958 39.000 -0.151 0.000 1.282 400 F HN 0.204 nan 8.300 nan 0.000 0.460 401 I N 2.552 123.188 120.570 0.110 0.000 2.304 401 I HA 0.478 4.657 4.170 0.015 0.000 0.291 401 I C -0.039 176.169 176.117 0.151 0.000 1.018 401 I CA -0.059 61.307 61.300 0.110 0.000 1.260 401 I CB 0.447 38.491 38.000 0.074 0.000 1.390 401 I HN 0.721 nan 8.210 nan 0.000 0.475 402 S N 3.083 118.871 115.700 0.147 0.000 2.615 402 S HA 0.593 5.072 4.470 0.015 0.000 0.269 402 S C 0.343 174.994 174.600 0.085 0.000 1.161 402 S CA -0.262 58.006 58.200 0.113 0.000 0.817 402 S CB 1.443 64.714 63.200 0.118 0.000 1.131 402 S HN 0.623 nan 8.310 nan 0.000 0.467 403 G N -0.101 108.727 108.800 0.047 0.000 2.838 403 G HA2 0.493 4.462 3.960 0.015 0.000 0.210 403 G HA3 0.493 4.462 3.960 0.015 0.000 0.210 403 G C 0.112 175.022 174.900 0.016 0.000 1.153 403 G CA 0.302 45.422 45.100 0.034 0.000 0.778 403 G HN 0.891 nan 8.290 nan 0.000 0.539 404 S N -1.695 113.996 115.700 -0.014 0.000 2.643 404 S HA 0.448 4.927 4.470 0.015 0.000 0.270 404 S C -0.738 173.745 174.600 -0.196 0.000 1.166 404 S CA -0.920 57.237 58.200 -0.072 0.000 0.815 404 S CB 1.876 65.035 63.200 -0.068 0.000 1.139 404 S HN 0.295 nan 8.310 nan 0.000 0.472 405 R N 1.229 121.530 120.500 -0.331 0.000 2.502 405 R HA 0.213 4.562 4.340 0.015 0.000 0.292 405 R C 0.724 176.801 176.300 -0.372 0.000 0.998 405 R CA 0.299 55.995 56.100 -0.674 0.000 1.056 405 R CB 0.042 30.098 30.300 -0.407 0.000 0.939 405 R HN 0.589 nan 8.270 nan 0.000 0.411 406 V N 0.014 119.744 119.914 -0.307 0.000 3.612 406 V HA 0.244 4.373 4.120 0.015 0.000 0.268 406 V C 0.319 176.339 176.094 -0.122 0.000 1.365 406 V CA 0.214 62.393 62.300 -0.201 0.000 1.044 406 V CB 0.932 32.550 31.823 -0.342 0.000 0.820 406 V HN 0.502 nan 8.190 nan 0.000 0.444 407 S N 0.210 115.976 115.700 0.110 0.000 2.482 407 S HA 0.622 5.101 4.470 0.015 0.000 0.303 407 S C 0.390 175.145 174.600 0.259 0.000 1.091 407 S CA -0.630 57.701 58.200 0.219 0.000 1.057 407 S CB 1.704 65.186 63.200 0.470 0.000 1.031 407 S HN 0.189 nan 8.310 nan 0.000 0.485 408 M N 2.806 122.517 119.600 0.185 0.000 2.561 408 M HA 0.209 4.698 4.480 0.015 0.000 0.238 408 M C 0.085 176.482 176.300 0.161 0.000 1.131 408 M CA 0.570 55.956 55.300 0.144 0.000 1.046 408 M CB -1.007 31.644 32.600 0.085 0.000 1.532 408 M HN 0.518 nan 8.290 nan 0.000 0.497 409 K N 1.760 122.293 120.400 0.222 0.000 2.276 409 K HA 0.162 4.491 4.320 0.015 0.000 0.285 409 K C -1.577 175.097 176.600 0.122 0.000 1.062 409 K CA -1.321 55.043 56.287 0.127 0.000 0.918 409 K CB 1.079 33.611 32.500 0.053 0.000 1.055 409 K HN -0.057 nan 8.250 nan 0.000 0.477 410 P HA -0.041 nan 4.420 nan 0.000 0.241 410 P C 0.001 177.330 177.300 0.048 0.000 1.191 410 P CA 0.750 63.907 63.100 0.095 0.000 0.771 410 P CB 0.445 32.190 31.700 0.075 0.000 0.929 411 E N -0.601 119.551 120.200 -0.081 0.000 2.347 411 E HA 0.033 4.392 4.350 0.015 0.000 0.196 411 E C 0.309 176.823 176.600 -0.143 0.000 1.008 411 E CA 0.408 56.715 56.400 -0.156 0.000 0.852 411 E CB -0.524 28.990 29.700 -0.310 0.000 0.783 411 E HN 0.361 nan 8.360 nan 0.000 0.505 412 F N 0.693 120.649 119.950 0.010 0.000 2.404 412 F HA 0.278 4.815 4.527 0.016 0.000 0.345 412 F C 0.311 176.037 175.800 -0.124 0.000 1.110 412 F CA -1.174 56.772 58.000 -0.090 0.000 1.130 412 F CB 0.757 39.744 39.000 -0.022 0.000 1.129 412 F HN -0.219 nan 8.300 nan 0.000 0.500 413 L N 3.623 124.856 121.223 0.017 0.000 2.395 413 L HA 0.285 4.633 4.340 0.015 0.000 0.269 413 L C -0.735 176.012 176.870 -0.205 0.000 1.133 413 L CA -0.441 54.367 54.840 -0.053 0.000 0.812 413 L CB 0.473 42.475 42.059 -0.094 0.000 1.125 413 L HN 0.554 nan 8.230 nan 0.000 0.452 414 H N 2.623 121.786 119.070 0.154 0.000 2.539 414 H HA 0.587 5.151 4.556 0.013 0.000 0.332 414 H C -1.099 174.276 175.328 0.079 0.000 1.031 414 H CA -0.511 55.627 56.048 0.150 0.000 1.206 414 H CB 1.421 31.275 29.762 0.153 0.000 1.446 414 H HN 0.243 nan 8.280 nan 0.000 0.496 415 L N 2.957 124.267 121.223 0.145 0.000 2.362 415 L HA 0.450 4.799 4.340 0.015 0.000 0.275 415 L C -0.153 176.789 176.870 0.119 0.000 0.998 415 L CA -0.286 54.610 54.840 0.094 0.000 0.820 415 L CB 2.046 44.116 42.059 0.019 0.000 1.270 415 L HN 0.638 nan 8.230 nan 0.000 0.415 416 T N 4.478 119.100 114.554 0.113 0.000 2.833 416 T HA 0.533 4.891 4.350 0.015 0.000 0.297 416 T C -2.581 172.175 174.700 0.094 0.000 1.015 416 T CA -1.080 61.082 62.100 0.104 0.000 0.963 416 T CB 1.718 70.646 68.868 0.101 0.000 0.955 416 T HN 0.291 nan 8.240 nan 0.000 0.449 417 P HA 0.489 nan 4.420 nan 0.000 0.284 417 P C 0.447 177.796 177.300 0.082 0.000 1.292 417 P CA -0.223 62.924 63.100 0.079 0.000 0.800 417 P CB 0.604 32.344 31.700 0.066 0.000 1.188 418 G N -1.711 107.151 108.800 0.103 0.000 2.289 418 G HA2 -0.084 3.885 3.960 0.015 0.000 0.280 418 G HA3 -0.084 3.885 3.960 0.015 0.000 0.280 418 G C -0.524 174.563 174.900 0.312 0.000 1.089 418 G CA -0.181 44.983 45.100 0.107 0.000 0.939 418 G HN 0.465 nan 8.290 nan 0.000 0.499 419 V N 1.097 121.230 119.914 0.365 0.000 2.487 419 V HA 0.809 4.938 4.120 0.015 0.000 0.298 419 V C 0.187 176.337 176.094 0.093 0.000 1.028 419 V CA 0.012 62.459 62.300 0.246 0.000 0.860 419 V CB 1.704 33.608 31.823 0.135 0.000 0.991 419 V HN 0.928 nan 8.190 nan 0.000 0.427 420 Q N 3.861 123.715 119.800 0.091 0.000 2.511 420 Q HA 0.592 4.941 4.340 0.015 0.000 0.289 420 Q C -0.387 175.718 176.000 0.176 0.000 1.021 420 Q CA -0.948 54.894 55.803 0.065 0.000 0.785 420 Q CB 2.016 30.526 28.738 -0.380 0.000 1.472 420 Q HN 0.376 nan 8.270 nan 0.000 0.411 421 L N -0.266 121.052 121.223 0.158 0.000 2.046 421 L HA -0.018 4.331 4.340 0.015 0.000 0.208 421 L C 0.592 177.466 176.870 0.007 0.000 1.077 421 L CA 1.143 55.977 54.840 -0.010 0.000 0.747 421 L CB -0.193 41.763 42.059 -0.172 0.000 0.896 421 L HN 0.640 nan 8.230 nan 0.000 0.432 422 E N 0.390 120.592 120.200 0.004 0.000 2.277 422 E HA 0.387 4.746 4.350 0.015 0.000 0.274 422 E C -0.221 176.407 176.600 0.046 0.000 1.022 422 E CA -0.310 56.097 56.400 0.013 0.000 0.853 422 E CB 1.419 31.119 29.700 0.000 0.000 1.086 422 E HN 0.084 nan 8.360 nan 0.000 0.397 423 A N 1.282 124.136 122.820 0.057 0.000 2.520 423 A HA 0.493 4.822 4.320 0.015 0.000 0.235 423 A C 0.736 178.384 177.584 0.107 0.000 1.065 423 A CA 1.017 53.106 52.037 0.085 0.000 0.764 423 A CB 0.037 19.073 19.000 0.059 0.000 1.002 423 A HN 0.703 nan 8.150 nan 0.000 0.502 424 G N -0.458 108.440 108.800 0.164 0.000 2.332 424 G HA2 0.612 4.581 3.960 0.015 0.000 0.265 424 G HA3 0.612 4.581 3.960 0.015 0.000 0.265 424 G C -0.217 174.851 174.900 0.280 0.000 1.329 424 G CA 0.147 45.355 45.100 0.179 0.000 0.949 424 G HN 2.323 nan 8.290 nan 0.000 0.476 425 G N -0.961 108.009 108.800 0.284 0.000 2.490 425 G HA2 0.719 4.688 3.960 0.015 0.000 0.308 425 G HA3 0.719 4.688 3.960 0.015 0.000 0.308 425 G C -1.511 173.492 174.900 0.172 0.000 1.286 425 G CA 0.923 46.094 45.100 0.120 0.000 0.825 425 G HN 1.420 nan 8.290 nan 0.000 0.479 426 D N -2.027 118.398 120.400 0.043 0.000 2.616 426 D HA 0.282 4.931 4.640 0.015 0.000 0.260 426 D C 0.811 177.120 176.300 0.016 0.000 1.158 426 D CA -0.544 53.492 54.000 0.059 0.000 1.085 426 D CB 0.494 41.333 40.800 0.065 0.000 1.222 426 D HN 0.337 nan 8.370 nan 0.000 0.626 427 N N -0.584 118.124 118.700 0.015 0.000 2.461 427 N HA -0.009 4.740 4.740 0.015 0.000 0.188 427 N C 0.466 175.971 175.510 -0.009 0.000 1.134 427 N CA 0.194 53.247 53.050 0.004 0.000 0.878 427 N CB 0.196 38.687 38.487 0.007 0.000 0.972 427 N HN 0.434 nan 8.380 nan 0.000 0.456 428 L N -0.618 120.594 121.223 -0.018 0.000 3.313 428 L HA 0.364 4.713 4.340 0.015 0.000 0.320 428 L C 0.755 177.599 176.870 -0.042 0.000 1.304 428 L CA -0.122 54.702 54.840 -0.027 0.000 0.920 428 L CB 0.575 42.620 42.059 -0.023 0.000 1.357 428 L HN 0.229 nan 8.230 nan 0.000 0.602 429 G N 0.029 108.799 108.800 -0.050 0.000 2.176 429 G HA2 -0.333 3.636 3.960 0.015 0.000 0.253 429 G HA3 -0.333 3.636 3.960 0.015 0.000 0.253 429 G C 0.242 175.080 174.900 -0.103 0.000 0.979 429 G CA 0.257 45.318 45.100 -0.065 0.000 0.641 429 G HN 0.402 nan 8.290 nan 0.000 0.530 430 Q N 0.956 120.674 119.800 -0.137 0.000 2.364 430 Q HA 0.600 4.949 4.340 0.015 0.000 0.267 430 Q C 0.277 176.061 176.000 -0.360 0.000 0.999 430 Q CA 0.588 56.233 55.803 -0.263 0.000 0.886 430 Q CB 0.336 28.888 28.738 -0.311 0.000 1.243 430 Q HN 0.589 nan 8.270 nan 0.000 0.415 431 Q N 2.363 121.903 119.800 -0.434 0.000 2.375 431 Q HA 0.446 4.795 4.340 0.015 0.000 0.271 431 Q C -1.407 174.303 176.000 -0.483 0.000 1.074 431 Q CA -0.775 54.816 55.803 -0.353 0.000 0.808 431 Q CB 1.805 30.452 28.738 -0.151 0.000 1.327 431 Q HN 0.585 nan 8.270 nan 0.000 0.441 432 Y N 0.638 120.951 120.300 0.021 0.000 2.429 432 Y HA 0.444 5.004 4.550 0.016 0.000 0.342 432 Y C -0.304 175.617 175.900 0.035 0.000 1.004 432 Y CA -0.758 57.360 58.100 0.031 0.000 1.075 432 Y CB 1.830 40.314 38.460 0.039 0.000 1.214 432 Y HN 0.605 nan 8.280 nan 0.000 0.455 433 N N -0.431 118.402 118.700 0.222 0.000 2.312 433 N HA 0.574 5.323 4.740 0.015 0.000 0.296 433 N C -1.160 174.443 175.510 0.154 0.000 1.193 433 N CA -0.938 52.199 53.050 0.146 0.000 0.773 433 N CB 1.600 40.144 38.487 0.096 0.000 1.435 433 N HN 0.579 nan 8.380 nan 0.000 0.484 434 S N 0.025 115.794 115.700 0.115 0.000 2.632 434 S HA 0.375 4.854 4.470 0.015 0.000 0.267 434 S C -1.908 172.763 174.600 0.119 0.000 1.276 434 S CA -0.940 57.328 58.200 0.113 0.000 0.998 434 S CB 1.642 64.885 63.200 0.072 0.000 0.953 434 S HN 0.299 nan 8.310 nan 0.000 0.547 435 P HA -0.128 nan 4.420 nan 0.000 0.215 435 P C 1.676 179.036 177.300 0.100 0.000 1.153 435 P CA 1.184 64.367 63.100 0.139 0.000 0.853 435 P CB 0.015 31.814 31.700 0.165 0.000 0.788 436 Q N -0.177 119.667 119.800 0.072 0.000 2.084 436 Q HA -0.252 4.097 4.340 0.015 0.000 0.202 436 Q C 2.187 178.215 176.000 0.045 0.000 0.978 436 Q CA 1.616 57.449 55.803 0.051 0.000 0.844 436 Q CB -0.272 28.485 28.738 0.032 0.000 0.898 436 Q HN 0.060 nan 8.270 nan 0.000 0.426 437 E N -0.380 119.850 120.200 0.050 0.000 2.051 437 E HA -0.152 4.207 4.350 0.015 0.000 0.192 437 E C 1.809 178.437 176.600 0.046 0.000 0.991 437 E CA 1.690 58.116 56.400 0.043 0.000 0.799 437 E CB -0.244 29.484 29.700 0.047 0.000 0.748 437 E HN 0.238 nan 8.360 nan 0.000 0.449 438 V N 0.628 120.581 119.914 0.065 0.000 2.379 438 V HA -0.170 3.959 4.120 0.015 0.000 0.245 438 V C 2.242 178.376 176.094 0.067 0.000 1.044 438 V CA 1.388 63.728 62.300 0.067 0.000 1.036 438 V CB -0.334 31.542 31.823 0.089 0.000 0.664 438 V HN 0.326 nan 8.190 nan 0.000 0.453 439 I N 0.503 121.123 120.570 0.083 0.000 2.339 439 I HA 0.036 4.215 4.170 0.015 0.000 0.245 439 I C 2.498 178.652 176.117 0.062 0.000 1.096 439 I CA 1.786 63.145 61.300 0.098 0.000 1.408 439 I CB -1.765 36.315 38.000 0.133 0.000 1.092 439 I HN 0.347 nan 8.210 nan 0.000 0.423 440 G N 1.280 110.105 108.800 0.043 0.000 2.425 440 G HA2 -0.135 3.833 3.960 0.015 0.000 0.213 440 G HA3 -0.135 3.833 3.960 0.015 0.000 0.213 440 G C 1.657 176.558 174.900 0.002 0.000 1.201 440 G CA 0.300 45.407 45.100 0.013 0.000 0.799 440 G HN 0.176 nan 8.290 nan 0.000 0.534 441 K N 0.347 120.751 120.400 0.007 0.000 2.166 441 K HA 0.179 4.508 4.320 0.015 0.000 0.201 441 K C 2.276 178.872 176.600 -0.007 0.000 1.052 441 K CA 0.365 56.651 56.287 -0.002 0.000 0.969 441 K CB -0.079 32.423 32.500 0.002 0.000 0.761 441 K HN 0.203 nan 8.250 nan 0.000 0.459 442 R N -0.255 120.244 120.500 -0.002 0.000 2.312 442 R HA 0.109 4.458 4.340 0.015 0.000 0.205 442 R C 0.535 176.811 176.300 -0.040 0.000 0.904 442 R CA 0.560 56.650 56.100 -0.018 0.000 1.052 442 R CB 0.418 30.714 30.300 -0.007 0.000 1.014 442 R HN 0.338 nan 8.270 nan 0.000 0.503 443 G N 1.291 110.080 108.800 -0.019 0.000 2.143 443 G HA2 -0.298 3.671 3.960 0.015 0.000 0.248 443 G HA3 -0.298 3.671 3.960 0.015 0.000 0.248 443 G C 0.121 175.008 174.900 -0.021 0.000 0.991 443 G CA 0.523 45.609 45.100 -0.024 0.000 0.689 443 G HN 0.340 nan 8.290 nan 0.000 0.522 444 S N -0.891 114.820 115.700 0.019 0.000 2.614 444 S HA 0.469 4.948 4.470 0.015 0.000 0.265 444 S C 1.244 175.957 174.600 0.189 0.000 1.303 444 S CA 0.316 58.571 58.200 0.091 0.000 1.000 444 S CB 0.649 63.911 63.200 0.104 0.000 0.935 444 S HN 0.228 nan 8.310 nan 0.000 0.551 445 D N 0.923 121.475 120.400 0.253 0.000 2.323 445 D HA 0.288 4.937 4.640 0.015 0.000 0.218 445 D C 0.048 176.456 176.300 0.180 0.000 0.973 445 D CA 0.805 54.978 54.000 0.288 0.000 0.890 445 D CB 0.293 41.252 40.800 0.265 0.000 1.011 445 D HN 0.393 nan 8.370 nan 0.000 0.499 446 I N 1.472 122.113 120.570 0.118 0.000 2.647 446 I HA 0.267 4.446 4.170 0.015 0.000 0.295 446 I C -0.473 175.700 176.117 0.094 0.000 1.078 446 I CA -1.056 60.285 61.300 0.067 0.000 1.048 446 I CB 2.931 40.930 38.000 -0.001 0.000 1.239 446 I HN -0.184 nan 8.210 nan 0.000 0.421 447 I N 3.712 124.340 120.570 0.097 0.000 2.437 447 I HA 0.588 4.767 4.170 0.015 0.000 0.298 447 I C -0.884 175.264 176.117 0.052 0.000 0.984 447 I CA -0.509 60.845 61.300 0.090 0.000 1.214 447 I CB 1.540 39.609 38.000 0.115 0.000 1.365 447 I HN 0.389 nan 8.210 nan 0.000 0.469 448 I N 6.235 126.832 120.570 0.045 0.000 2.330 448 I HA 0.411 4.590 4.170 0.015 0.000 0.289 448 I C -0.753 175.343 176.117 -0.037 0.000 1.001 448 I CA -0.741 60.568 61.300 0.015 0.000 1.193 448 I CB 1.800 39.834 38.000 0.055 0.000 1.345 448 I HN 0.380 nan 8.210 nan 0.000 0.461 449 V N 5.919 125.763 119.914 -0.117 0.000 2.482 449 V HA 0.492 4.621 4.120 0.015 0.000 0.295 449 V C 0.554 176.529 176.094 -0.197 0.000 1.026 449 V CA -0.341 61.819 62.300 -0.233 0.000 0.856 449 V CB 1.287 32.783 31.823 -0.544 0.000 1.001 449 V HN 0.933 nan 8.190 nan 0.000 0.424 450 G N 3.385 112.104 108.800 -0.134 0.000 2.571 450 G HA2 0.082 4.051 3.960 0.015 0.000 0.225 450 G HA3 0.082 4.051 3.960 0.015 0.000 0.225 450 G C 1.115 175.952 174.900 -0.105 0.000 1.731 450 G CA -0.092 44.950 45.100 -0.096 0.000 0.858 450 G HN 0.542 nan 8.290 nan 0.000 0.611 451 R N 0.378 120.840 120.500 -0.064 0.000 2.152 451 R HA -0.015 4.334 4.340 0.015 0.000 0.232 451 R C 2.651 178.892 176.300 -0.097 0.000 1.117 451 R CA 1.005 57.072 56.100 -0.056 0.000 0.981 451 R CB -0.428 29.867 30.300 -0.009 0.000 0.870 451 R HN 0.396 nan 8.270 nan 0.000 0.451 452 G N 0.699 109.389 108.800 -0.182 0.000 2.450 452 G HA2 -0.229 3.740 3.960 0.015 0.000 0.220 452 G HA3 -0.229 3.740 3.960 0.015 0.000 0.220 452 G C 1.344 176.225 174.900 -0.032 0.000 1.130 452 G CA 0.759 45.769 45.100 -0.151 0.000 0.760 452 G HN 0.206 nan 8.290 nan 0.000 0.557 453 I N 0.173 120.668 120.570 -0.125 0.000 2.512 453 I HA 0.064 4.242 4.170 0.015 0.000 0.247 453 I C 2.361 178.460 176.117 -0.030 0.000 1.094 453 I CA 0.048 61.325 61.300 -0.038 0.000 1.427 453 I CB -0.021 37.928 38.000 -0.084 0.000 1.149 453 I HN -0.020 nan 8.210 nan 0.000 0.438 454 I N 0.557 121.095 120.570 -0.052 0.000 2.286 454 I HA -0.206 3.973 4.170 0.015 0.000 0.248 454 I C 2.376 178.481 176.117 -0.021 0.000 1.115 454 I CA 1.548 62.826 61.300 -0.037 0.000 1.392 454 I CB -1.154 36.821 38.000 -0.041 0.000 1.065 454 I HN 0.138 nan 8.210 nan 0.000 0.418 455 S N 0.531 116.219 115.700 -0.019 0.000 2.496 455 S HA 0.205 4.684 4.470 0.015 0.000 0.224 455 S C 1.190 175.788 174.600 -0.003 0.000 0.996 455 S CA 0.120 58.314 58.200 -0.010 0.000 0.927 455 S CB -0.161 63.032 63.200 -0.010 0.000 0.774 455 S HN 0.449 nan 8.310 nan 0.000 0.524 456 A N 1.173 123.995 122.820 0.003 0.000 2.466 456 A HA 0.619 4.948 4.320 0.015 0.000 0.238 456 A C 1.575 179.161 177.584 0.004 0.000 1.074 456 A CA 0.322 52.365 52.037 0.010 0.000 0.774 456 A CB -0.057 18.960 19.000 0.028 0.000 1.015 456 A HN 0.341 nan 8.150 nan 0.000 0.498 457 A N 0.860 123.682 122.820 0.003 0.000 1.877 457 A HA -0.037 4.292 4.320 0.015 0.000 0.216 457 A C 1.013 178.597 177.584 0.000 0.000 1.186 457 A CA 1.976 54.013 52.037 0.001 0.000 0.620 457 A CB -0.286 18.714 19.000 0.000 0.000 0.822 457 A HN 0.811 nan 8.150 nan 0.000 0.443 458 D N -1.684 118.718 120.400 0.003 0.000 2.460 458 D HA 0.466 5.115 4.640 0.015 0.000 0.232 458 D C 0.784 177.087 176.300 0.006 0.000 1.079 458 D CA -0.446 53.555 54.000 0.002 0.000 0.864 458 D CB 0.847 41.648 40.800 0.001 0.000 1.048 458 D HN 0.010 nan 8.370 nan 0.000 0.523 459 R N 2.201 122.702 120.500 0.000 0.000 2.153 459 R HA 0.055 4.404 4.340 0.015 0.000 0.218 459 R C 1.703 178.004 176.300 0.001 0.000 1.072 459 R CA 0.348 56.448 56.100 0.000 0.000 0.990 459 R CB -0.259 30.032 30.300 -0.016 0.000 0.889 459 R HN 0.390 nan 8.270 nan 0.000 0.452 460 L N 0.795 122.015 121.223 -0.005 0.000 2.027 460 L HA -0.092 4.257 4.340 0.015 0.000 0.206 460 L C 2.014 178.888 176.870 0.005 0.000 1.074 460 L CA 1.924 56.760 54.840 -0.008 0.000 0.745 460 L CB -0.573 41.478 42.059 -0.012 0.000 0.898 460 L HN 0.090 nan 8.230 nan 0.000 0.433 461 E N -0.049 120.155 120.200 0.007 0.000 2.110 461 E HA -0.157 4.202 4.350 0.015 0.000 0.193 461 E C 2.051 178.664 176.600 0.022 0.000 0.988 461 E CA 1.504 57.910 56.400 0.009 0.000 0.804 461 E CB -0.363 29.339 29.700 0.002 0.000 0.745 461 E HN 0.521 nan 8.360 nan 0.000 0.458 462 A N 0.995 123.840 122.820 0.042 0.000 1.877 462 A HA -0.042 4.287 4.320 0.015 0.000 0.216 462 A C 2.508 180.201 177.584 0.182 0.000 1.186 462 A CA 2.275 54.373 52.037 0.101 0.000 0.620 462 A CB -1.215 17.857 19.000 0.120 0.000 0.822 462 A HN 0.404 nan 8.150 nan 0.000 0.443 463 A N -0.528 122.361 122.820 0.115 0.000 1.917 463 A HA -0.205 4.124 4.320 0.015 0.000 0.219 463 A C 1.975 179.623 177.584 0.106 0.000 1.182 463 A CA 1.872 53.971 52.037 0.103 0.000 0.633 463 A CB -0.484 18.524 19.000 0.013 0.000 0.819 463 A HN 0.486 nan 8.150 nan 0.000 0.448 464 E N -0.456 119.778 120.200 0.058 0.000 2.072 464 E HA -0.159 4.199 4.350 0.015 0.000 0.191 464 E C 2.129 178.753 176.600 0.039 0.000 0.985 464 E CA 1.236 57.659 56.400 0.039 0.000 0.801 464 E CB -0.402 29.307 29.700 0.016 0.000 0.750 464 E HN 0.732 nan 8.360 nan 0.000 0.452 465 M N -0.478 119.127 119.600 0.008 0.000 2.080 465 M HA -0.205 4.284 4.480 0.015 0.000 0.260 465 M C 2.177 178.424 176.300 -0.089 0.000 1.068 465 M CA 1.545 56.801 55.300 -0.073 0.000 1.109 465 M CB -0.503 31.990 32.600 -0.178 0.000 1.342 465 M HN 0.110 nan 8.290 nan 0.000 0.405 466 Y N -0.268 120.047 120.300 0.024 0.000 2.242 466 Y HA -0.162 4.397 4.550 0.015 0.000 0.291 466 Y C 2.637 178.580 175.900 0.072 0.000 1.137 466 Y CA 1.518 59.640 58.100 0.037 0.000 1.181 466 Y CB -0.503 37.967 38.460 0.017 0.000 0.989 466 Y HN 0.187 nan 8.280 nan 0.000 0.527 467 R N 0.852 121.473 120.500 0.202 0.000 2.073 467 R HA -0.176 4.172 4.340 0.015 0.000 0.234 467 R C 1.985 178.417 176.300 0.220 0.000 1.134 467 R CA 1.826 58.034 56.100 0.180 0.000 0.952 467 R CB -0.136 30.223 30.300 0.099 0.000 0.850 467 R HN 0.240 nan 8.270 nan 0.000 0.433 468 K N -0.021 120.474 120.400 0.158 0.000 2.097 468 K HA -0.084 4.245 4.320 0.015 0.000 0.206 468 K C 2.128 178.839 176.600 0.185 0.000 1.049 468 K CA 1.315 57.709 56.287 0.178 0.000 0.933 468 K CB -0.137 32.423 32.500 0.100 0.000 0.717 468 K HN 0.244 nan 8.250 nan 0.000 0.442 469 A N 1.667 124.559 122.820 0.121 0.000 1.858 469 A HA -0.150 4.179 4.320 0.015 0.000 0.216 469 A C 2.415 180.094 177.584 0.158 0.000 1.190 469 A CA 2.000 54.096 52.037 0.099 0.000 0.617 469 A CB -0.864 18.159 19.000 0.037 0.000 0.827 469 A HN 0.331 nan 8.150 nan 0.000 0.443 470 A N -1.725 121.223 122.820 0.213 0.000 1.902 470 A HA -0.175 4.154 4.320 0.015 0.000 0.217 470 A C 2.143 179.904 177.584 0.294 0.000 1.181 470 A CA 1.339 53.520 52.037 0.240 0.000 0.623 470 A CB -0.867 18.285 19.000 0.254 0.000 0.818 470 A HN 0.843 nan 8.150 nan 0.000 0.443 471 W N 0.789 122.200 121.300 0.185 0.000 2.381 471 W HA -0.118 4.551 4.660 0.015 0.000 0.301 471 W C 1.691 178.349 176.519 0.233 0.000 1.205 471 W CA 1.779 59.273 57.345 0.249 0.000 1.285 471 W CB 0.004 29.578 29.460 0.190 0.000 1.133 471 W HN 0.385 nan 8.180 nan 0.000 0.521 472 E N 0.306 120.604 120.200 0.163 0.000 2.152 472 E HA -0.115 4.244 4.350 0.015 0.000 0.192 472 E C 2.255 178.828 176.600 -0.046 0.000 0.983 472 E CA 1.193 57.611 56.400 0.031 0.000 0.818 472 E CB -0.707 29.043 29.700 0.083 0.000 0.758 472 E HN 0.269 nan 8.360 nan 0.000 0.467 473 A N 0.939 123.769 122.820 0.017 0.000 1.902 473 A HA -0.219 4.110 4.320 0.015 0.000 0.217 473 A C 2.152 179.710 177.584 -0.043 0.000 1.181 473 A CA 1.540 53.579 52.037 0.003 0.000 0.623 473 A CB -0.853 18.182 19.000 0.059 0.000 0.818 473 A HN 0.371 nan 8.150 nan 0.000 0.443 474 Y N 0.664 120.853 120.300 -0.186 0.000 2.145 474 Y HA -0.179 4.380 4.550 0.014 0.000 0.286 474 Y C 1.862 177.513 175.900 -0.415 0.000 1.145 474 Y CA 1.829 59.736 58.100 -0.321 0.000 1.148 474 Y CB -0.526 37.670 38.460 -0.441 0.000 0.981 474 Y HN 0.192 nan 8.280 nan 0.000 0.507 475 L N -0.453 120.300 121.223 -0.783 0.000 2.127 475 L HA -0.253 4.096 4.340 0.015 0.000 0.211 475 L C 2.446 179.034 176.870 -0.470 0.000 1.089 475 L CA 1.639 56.025 54.840 -0.756 0.000 0.757 475 L CB -0.626 41.162 42.059 -0.452 0.000 0.899 475 L HN 0.235 nan 8.230 nan 0.000 0.434 476 S N -0.873 114.641 115.700 -0.310 0.000 2.388 476 S HA -0.112 4.367 4.470 0.015 0.000 0.223 476 S C 2.004 176.489 174.600 -0.193 0.000 1.034 476 S CA 0.633 58.716 58.200 -0.195 0.000 0.963 476 S CB -0.153 62.976 63.200 -0.119 0.000 0.827 476 S HN 0.355 nan 8.310 nan 0.000 0.481 477 R N 0.672 121.048 120.500 -0.208 0.000 2.120 477 R HA -0.039 4.310 4.340 0.015 0.000 0.234 477 R C 2.130 178.306 176.300 -0.207 0.000 1.123 477 R CA 0.987 56.988 56.100 -0.165 0.000 0.975 477 R CB -0.259 29.968 30.300 -0.123 0.000 0.866 477 R HN 0.309 nan 8.270 nan 0.000 0.446 478 L N -0.640 120.381 121.223 -0.337 0.000 2.102 478 L HA 0.267 4.615 4.340 0.015 0.000 0.202 478 L C 0.769 177.497 176.870 -0.237 0.000 1.076 478 L CA 1.890 56.523 54.840 -0.346 0.000 0.761 478 L CB 0.132 41.819 42.059 -0.620 0.000 0.921 478 L HN 0.273 nan 8.230 nan 0.000 0.444 479 G N 0.000 108.659 108.800 -0.234 0.000 5.446 479 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 479 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 479 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925