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 3ex2_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 0.000 176.292 176.300 -0.013 0.000 1.140 223 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 223 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 224 E N 3.297 123.480 120.200 -0.029 0.000 2.324 224 E HA 0.428 4.786 4.350 0.013 0.000 0.271 224 E C -1.484 175.093 176.600 -0.038 0.000 1.028 224 E CA 0.119 56.499 56.400 -0.034 0.000 0.890 224 E CB 0.734 30.391 29.700 -0.071 0.000 1.004 224 E HN 0.569 nan 8.360 nan 0.000 0.431 225 L N 3.343 124.562 121.223 -0.008 0.000 2.343 225 L HA 0.326 4.674 4.340 0.013 0.000 0.275 225 L C 0.475 177.343 176.870 -0.003 0.000 1.056 225 L CA -0.844 53.998 54.840 0.003 0.000 0.804 225 L CB 1.480 43.562 42.059 0.037 0.000 1.203 225 L HN 0.651 nan 8.230 nan 0.000 0.440 226 S N 0.894 116.595 115.700 0.001 0.000 2.580 226 S HA 0.091 4.569 4.470 0.013 0.000 0.266 226 S C 1.034 175.715 174.600 0.135 0.000 1.354 226 S CA -0.215 58.006 58.200 0.036 0.000 1.008 226 S CB 0.257 63.505 63.200 0.080 0.000 0.898 226 S HN 0.465 nan 8.310 nan 0.000 0.555 227 F N 0.969 121.057 119.950 0.230 0.000 2.161 227 F HA 0.010 4.545 4.527 0.013 0.000 0.300 227 F C 2.769 178.634 175.800 0.108 0.000 1.089 227 F CA 0.800 58.864 58.000 0.105 0.000 1.282 227 F CB -0.849 38.168 39.000 0.028 0.000 1.010 227 F HN 0.812 nan 8.300 nan 0.000 0.485 228 G N -0.301 108.686 108.800 0.312 0.000 2.422 228 G HA2 -0.184 3.784 3.960 0.013 0.000 0.218 228 G HA3 -0.184 3.784 3.960 0.013 0.000 0.218 228 G C 1.798 176.783 174.900 0.142 0.000 1.146 228 G CA 0.758 45.980 45.100 0.203 0.000 0.769 228 G HN 0.429 nan 8.290 nan 0.000 0.547 229 A N 0.867 123.764 122.820 0.128 0.000 1.897 229 A HA 0.065 4.393 4.320 0.013 0.000 0.215 229 A C 2.424 180.061 177.584 0.089 0.000 1.181 229 A CA 1.421 53.511 52.037 0.088 0.000 0.620 229 A CB -0.332 18.707 19.000 0.065 0.000 0.821 229 A HN 0.340 nan 8.150 nan 0.000 0.443 230 R N -0.281 120.292 120.500 0.121 0.000 2.120 230 R HA -0.057 4.291 4.340 0.013 0.000 0.234 230 R C 2.256 178.610 176.300 0.090 0.000 1.123 230 R CA 1.054 57.221 56.100 0.112 0.000 0.975 230 R CB -0.460 29.938 30.300 0.163 0.000 0.866 230 R HN 0.490 nan 8.270 nan 0.000 0.446 231 A N 1.128 124.010 122.820 0.103 0.000 2.125 231 A HA -0.164 4.165 4.320 0.013 0.000 0.219 231 A C 1.395 179.009 177.584 0.051 0.000 1.156 231 A CA 1.274 53.356 52.037 0.075 0.000 0.671 231 A CB -0.123 18.927 19.000 0.084 0.000 0.794 231 A HN 0.345 nan 8.150 nan 0.000 0.459 232 E N -0.821 119.408 120.200 0.049 0.000 2.498 232 E HA 0.237 4.596 4.350 0.013 0.000 0.203 232 E C -0.532 176.081 176.600 0.021 0.000 1.013 232 E CA -0.461 55.958 56.400 0.032 0.000 0.927 232 E CB 0.176 29.897 29.700 0.035 0.000 1.012 232 E HN 0.528 nan 8.360 nan 0.000 0.482 233 L N 2.230 123.466 121.223 0.021 0.000 2.490 233 L HA -0.003 4.345 4.340 0.013 0.000 0.274 233 L C -1.402 175.465 176.870 -0.005 0.000 1.201 233 L CA -1.033 53.811 54.840 0.007 0.000 0.869 233 L CB 0.177 42.236 42.059 0.000 0.000 1.123 233 L HN -0.136 nan 8.230 nan 0.000 0.484 234 P HA -0.165 nan 4.420 nan 0.000 0.216 234 P C 0.876 178.162 177.300 -0.023 0.000 1.153 234 P CA 1.528 64.619 63.100 -0.014 0.000 0.858 234 P CB 0.132 31.825 31.700 -0.013 0.000 0.789 235 R N -1.566 118.914 120.500 -0.034 0.000 2.334 235 R HA 0.166 4.514 4.340 0.013 0.000 0.220 235 R C 0.501 176.770 176.300 -0.052 0.000 0.917 235 R CA -0.567 55.505 56.100 -0.048 0.000 1.073 235 R CB -0.466 29.792 30.300 -0.070 0.000 1.056 235 R HN 0.197 nan 8.270 nan 0.000 0.506 236 I N 1.529 122.078 120.570 -0.034 0.000 2.710 236 I HA -0.118 4.060 4.170 0.013 0.000 0.286 236 I C 0.585 176.714 176.117 0.021 0.000 1.181 236 I CA -0.014 61.280 61.300 -0.010 0.000 1.430 236 I CB 0.174 38.178 38.000 0.007 0.000 1.367 236 I HN 0.113 nan 8.210 nan 0.000 0.577 237 H N 8.951 127.998 119.070 -0.038 0.000 2.652 237 H HA 0.214 4.778 4.556 0.014 0.000 0.349 237 H C -1.973 173.354 175.328 -0.003 0.000 1.099 237 H CA -1.672 54.369 56.048 -0.012 0.000 1.417 237 H CB 1.404 31.157 29.762 -0.015 0.000 1.457 237 H HN 0.440 nan 8.280 nan 0.000 0.568 238 P HA -0.177 nan 4.420 nan 0.000 0.217 238 P C 1.640 179.015 177.300 0.125 0.000 1.148 238 P CA 0.828 63.908 63.100 -0.034 0.000 0.828 238 P CB 0.352 31.980 31.700 -0.120 0.000 0.783 239 V N -0.015 120.114 119.914 0.358 0.000 2.358 239 V HA -0.211 3.917 4.120 0.013 0.000 0.246 239 V C 2.469 178.623 176.094 0.101 0.000 1.047 239 V CA 2.108 64.533 62.300 0.207 0.000 1.035 239 V CB -1.687 30.234 31.823 0.163 0.000 0.658 239 V HN 0.100 nan 8.190 nan 0.000 0.452 240 A N -0.616 122.271 122.820 0.112 0.000 1.933 240 A HA -0.236 4.092 4.320 0.013 0.000 0.218 240 A C 2.560 180.165 177.584 0.035 0.000 1.175 240 A CA 2.232 54.286 52.037 0.029 0.000 0.628 240 A CB -0.740 18.275 19.000 0.025 0.000 0.814 240 A HN 0.481 nan 8.150 nan 0.000 0.444 241 S N -0.569 115.165 115.700 0.056 0.000 2.368 241 S HA -0.193 4.285 4.470 0.013 0.000 0.224 241 S C 2.121 176.742 174.600 0.034 0.000 1.029 241 S CA 1.853 60.078 58.200 0.042 0.000 0.988 241 S CB -0.317 62.902 63.200 0.032 0.000 0.838 241 S HN 0.615 nan 8.310 nan 0.000 0.462 242 K N 0.110 120.530 120.400 0.033 0.000 2.063 242 K HA -0.126 4.202 4.320 0.013 0.000 0.208 242 K C 2.167 178.777 176.600 0.017 0.000 1.048 242 K CA 1.579 57.881 56.287 0.025 0.000 0.928 242 K CB -0.363 32.154 32.500 0.029 0.000 0.713 242 K HN 0.389 nan 8.250 nan 0.000 0.442 243 L N 1.442 122.669 121.223 0.007 0.000 2.017 243 L HA -0.128 4.220 4.340 0.013 0.000 0.208 243 L C 1.982 178.824 176.870 -0.047 0.000 1.073 243 L CA 1.541 56.368 54.840 -0.021 0.000 0.745 243 L CB -0.418 41.614 42.059 -0.044 0.000 0.894 243 L HN 0.212 nan 8.230 nan 0.000 0.432 244 L N -0.766 120.435 121.223 -0.036 0.000 2.083 244 L HA -0.194 4.154 4.340 0.013 0.000 0.209 244 L C 2.771 179.669 176.870 0.047 0.000 1.083 244 L CA 1.349 56.174 54.840 -0.026 0.000 0.752 244 L CB -0.509 41.581 42.059 0.051 0.000 0.899 244 L HN 0.232 nan 8.230 nan 0.000 0.433 245 R N 0.100 120.632 120.500 0.052 0.000 2.081 245 R HA -0.180 4.168 4.340 0.013 0.000 0.235 245 R C 2.255 178.588 176.300 0.056 0.000 1.131 245 R CA 1.714 57.854 56.100 0.067 0.000 0.960 245 R CB -0.564 29.765 30.300 0.049 0.000 0.856 245 R HN 0.331 nan 8.270 nan 0.000 0.436 246 L N -1.822 119.418 121.223 0.028 0.000 2.156 246 L HA 0.048 4.396 4.340 0.013 0.000 0.208 246 L C 2.069 178.941 176.870 0.004 0.000 1.095 246 L CA 1.466 56.318 54.840 0.020 0.000 0.770 246 L CB -0.527 41.545 42.059 0.023 0.000 0.914 246 L HN -0.003 nan 8.230 nan 0.000 0.439 247 M N -0.166 119.426 119.600 -0.014 0.000 2.086 247 M HA -0.209 4.279 4.480 0.013 0.000 0.261 247 M C 2.551 178.906 176.300 0.093 0.000 1.067 247 M CA 2.232 57.516 55.300 -0.026 0.000 1.116 247 M CB -0.481 31.991 32.600 -0.215 0.000 1.348 247 M HN 0.462 nan 8.290 nan 0.000 0.407 248 Q N 0.852 120.790 119.800 0.230 0.000 2.050 248 Q HA -0.232 4.116 4.340 0.013 0.000 0.202 248 Q C 2.003 178.079 176.000 0.127 0.000 0.980 248 Q CA 1.894 57.905 55.803 0.347 0.000 0.840 248 Q CB -0.071 28.875 28.738 0.348 0.000 0.898 248 Q HN 0.378 nan 8.270 nan 0.000 0.424 249 K N 0.084 120.521 120.400 0.062 0.000 2.032 249 K HA -0.181 4.147 4.320 0.013 0.000 0.209 249 K C 1.497 178.063 176.600 -0.057 0.000 1.048 249 K CA 1.689 57.986 56.287 0.016 0.000 0.927 249 K CB 0.075 32.587 32.500 0.020 0.000 0.712 249 K HN 0.084 nan 8.250 nan 0.000 0.441 250 K N 0.275 120.611 120.400 -0.107 0.000 2.393 250 K HA 0.040 4.368 4.320 0.013 0.000 0.193 250 K C -0.581 175.807 176.600 -0.353 0.000 1.026 250 K CA 0.235 56.428 56.287 -0.158 0.000 1.064 250 K CB 0.515 32.960 32.500 -0.092 0.000 0.833 250 K HN 0.192 nan 8.250 nan 0.000 0.521 251 E N 1.114 120.938 120.200 -0.628 0.000 2.252 251 E HA -0.196 4.163 4.350 0.013 0.000 0.218 251 E C -0.683 175.217 176.600 -1.166 0.000 1.253 251 E CA 0.522 55.965 56.400 -1.595 0.000 0.705 251 E CB -1.430 27.479 29.700 -1.317 0.000 1.172 251 E HN 0.139 nan 8.360 nan 0.000 0.369 252 T N 0.747 114.959 114.554 -0.570 0.000 2.971 252 T HA 0.389 4.747 4.350 0.013 0.000 0.304 252 T C -0.451 174.309 174.700 0.101 0.000 1.038 252 T CA -0.666 61.374 62.100 -0.100 0.000 1.007 252 T CB 0.763 69.583 68.868 -0.080 0.000 1.055 252 T HN 0.265 nan 8.240 nan 0.000 0.451 253 N N 4.728 123.574 118.700 0.243 0.000 2.480 253 N HA 0.208 4.956 4.740 0.013 0.000 0.281 253 N C -0.650 174.917 175.510 0.095 0.000 1.381 253 N CA -0.503 52.615 53.050 0.114 0.000 0.903 253 N CB 0.249 38.819 38.487 0.138 0.000 1.274 253 N HN 0.405 nan 8.380 nan 0.000 0.505 254 L N 0.498 121.765 121.223 0.074 0.000 2.296 254 L HA 0.540 4.888 4.340 0.013 0.000 0.286 254 L C -0.908 175.964 176.870 0.003 0.000 1.023 254 L CA -0.887 53.984 54.840 0.053 0.000 0.812 254 L CB 1.396 43.491 42.059 0.060 0.000 1.223 254 L HN 0.274 nan 8.230 nan 0.000 0.421 255 C N 6.627 125.928 119.300 0.000 0.000 2.298 255 C HA 0.604 5.072 4.460 0.013 0.000 0.323 255 C C -0.271 174.684 174.990 -0.058 0.000 1.284 255 C CA -0.991 58.020 59.018 -0.011 0.000 1.577 255 C CB 0.064 27.835 27.740 0.052 0.000 2.249 255 C HN 0.873 nan 8.230 nan 0.000 0.497 256 L N 5.999 127.156 121.223 -0.111 0.000 2.290 256 L HA 0.407 4.755 4.340 0.013 0.000 0.284 256 L C 0.495 177.285 176.870 -0.133 0.000 1.078 256 L CA 0.854 55.610 54.840 -0.141 0.000 0.815 256 L CB 1.302 43.249 42.059 -0.187 0.000 1.162 256 L HN 0.767 nan 8.230 nan 0.000 0.435 257 S N 4.588 120.213 115.700 -0.125 0.000 2.411 257 S HA 0.579 5.057 4.470 0.013 0.000 0.304 257 S C 0.322 174.856 174.600 -0.110 0.000 1.098 257 S CA -0.345 57.777 58.200 -0.130 0.000 1.068 257 S CB -0.053 63.087 63.200 -0.101 0.000 1.032 257 S HN 0.856 nan 8.310 nan 0.000 0.511 258 A N 4.749 127.500 122.820 -0.116 0.000 3.094 258 A HA 0.307 4.635 4.320 0.013 0.000 0.288 258 A C -0.232 177.323 177.584 -0.049 0.000 1.519 258 A CA -0.618 51.368 52.037 -0.085 0.000 1.227 258 A CB -0.190 18.755 19.000 -0.091 0.000 1.175 258 A HN 0.723 nan 8.150 nan 0.000 0.568 259 D N 1.971 122.358 120.400 -0.023 0.000 2.558 259 D HA 0.298 4.946 4.640 0.013 0.000 0.221 259 D C 0.256 176.558 176.300 0.005 0.000 1.143 259 D CA 0.454 54.467 54.000 0.022 0.000 1.010 259 D CB 0.509 41.339 40.800 0.049 0.000 1.068 259 D HN 0.380 nan 8.370 nan 0.000 0.511 260 V N -1.372 118.541 119.914 -0.000 0.000 2.960 260 V HA 0.592 4.720 4.120 0.013 0.000 0.315 260 V C 0.995 177.092 176.094 0.004 0.000 1.087 260 V CA -0.844 61.454 62.300 -0.003 0.000 0.982 260 V CB 1.976 33.792 31.823 -0.012 0.000 1.039 260 V HN 0.157 nan 8.190 nan 0.000 0.437 261 S N 1.851 117.554 115.700 0.006 0.000 2.524 261 S HA 0.429 4.907 4.470 0.013 0.000 0.215 261 S C 0.246 174.859 174.600 0.021 0.000 0.986 261 S CA -0.124 58.085 58.200 0.015 0.000 0.911 261 S CB -0.441 62.766 63.200 0.012 0.000 0.805 261 S HN 0.626 nan 8.310 nan 0.000 0.501 262 L N 1.154 122.385 121.223 0.013 0.000 2.362 262 L HA 0.642 4.990 4.340 0.013 0.000 0.275 262 L C 1.311 178.184 176.870 0.004 0.000 0.998 262 L CA -0.610 54.237 54.840 0.012 0.000 0.820 262 L CB 1.682 43.744 42.059 0.005 0.000 1.270 262 L HN 0.148 nan 8.230 nan 0.000 0.415 263 A N 3.572 126.394 122.820 0.002 0.000 1.917 263 A HA -0.236 4.092 4.320 0.013 0.000 0.219 263 A C 2.211 179.782 177.584 -0.021 0.000 1.182 263 A CA 2.240 54.265 52.037 -0.019 0.000 0.633 263 A CB -0.505 18.471 19.000 -0.040 0.000 0.819 263 A HN 0.965 nan 8.150 nan 0.000 0.448 264 R N 0.019 120.509 120.500 -0.015 0.000 2.091 264 R HA -0.159 4.189 4.340 0.013 0.000 0.238 264 R C 1.745 178.039 176.300 -0.010 0.000 1.136 264 R CA 1.951 58.044 56.100 -0.012 0.000 0.959 264 R CB -0.654 29.641 30.300 -0.009 0.000 0.856 264 R HN 0.604 nan 8.270 nan 0.000 0.437 265 E N 0.647 120.841 120.200 -0.010 0.000 2.072 265 E HA -0.147 4.211 4.350 0.013 0.000 0.191 265 E C 1.967 178.557 176.600 -0.018 0.000 0.985 265 E CA 1.091 57.483 56.400 -0.013 0.000 0.801 265 E CB -0.156 29.537 29.700 -0.012 0.000 0.750 265 E HN 0.232 nan 8.360 nan 0.000 0.452 266 L N 1.126 122.338 121.223 -0.018 0.000 1.989 266 L HA -0.199 4.149 4.340 0.013 0.000 0.211 266 L C 2.023 178.886 176.870 -0.012 0.000 1.071 266 L CA 1.708 56.535 54.840 -0.022 0.000 0.749 266 L CB -0.379 41.666 42.059 -0.024 0.000 0.890 266 L HN 0.111 nan 8.230 nan 0.000 0.431 267 L N -1.171 120.049 121.223 -0.005 0.000 2.093 267 L HA -0.194 4.154 4.340 0.013 0.000 0.208 267 L C 2.635 179.519 176.870 0.023 0.000 1.085 267 L CA 1.209 56.060 54.840 0.017 0.000 0.755 267 L CB -0.596 41.466 42.059 0.006 0.000 0.904 267 L HN 0.380 nan 8.230 nan 0.000 0.435 268 Q N -0.019 119.784 119.800 0.005 0.000 2.084 268 Q HA -0.191 4.157 4.340 0.013 0.000 0.202 268 Q C 2.357 178.349 176.000 -0.014 0.000 0.978 268 Q CA 1.389 57.194 55.803 0.002 0.000 0.844 268 Q CB -0.158 28.577 28.738 -0.005 0.000 0.898 268 Q HN 0.497 nan 8.270 nan 0.000 0.426 269 L N -0.051 121.153 121.223 -0.030 0.000 2.072 269 L HA -0.135 4.213 4.340 0.013 0.000 0.205 269 L C 2.529 179.344 176.870 -0.092 0.000 1.079 269 L CA 0.828 55.630 54.840 -0.062 0.000 0.752 269 L CB -0.600 41.416 42.059 -0.071 0.000 0.906 269 L HN 0.209 nan 8.230 nan 0.000 0.436 270 A N -0.083 122.700 122.820 -0.062 0.000 1.908 270 A HA -0.305 4.024 4.320 0.013 0.000 0.218 270 A C 2.011 179.604 177.584 0.015 0.000 1.181 270 A CA 2.334 54.341 52.037 -0.050 0.000 0.627 270 A CB -0.634 18.451 19.000 0.140 0.000 0.818 270 A HN 0.418 nan 8.150 nan 0.000 0.445 271 D N -0.549 119.888 120.400 0.061 0.000 2.103 271 D HA 0.031 4.679 4.640 0.013 0.000 0.199 271 D C 2.117 178.351 176.300 -0.110 0.000 0.978 271 D CA 1.572 55.632 54.000 0.099 0.000 0.829 271 D CB -0.261 40.625 40.800 0.144 0.000 0.981 271 D HN 0.314 nan 8.370 nan 0.000 0.464 272 A N -0.366 122.405 122.820 -0.081 0.000 1.929 272 A HA -0.033 4.295 4.320 0.013 0.000 0.216 272 A C 1.884 179.377 177.584 -0.151 0.000 1.176 272 A CA 0.907 52.889 52.037 -0.091 0.000 0.628 272 A CB -0.290 18.677 19.000 -0.054 0.000 0.816 272 A HN 0.297 nan 8.150 nan 0.000 0.444 273 L N -0.763 120.351 121.223 -0.181 0.000 2.616 273 L HA 0.232 4.580 4.340 0.013 0.000 0.229 273 L C 2.412 179.127 176.870 -0.257 0.000 1.110 273 L CA 0.808 55.535 54.840 -0.188 0.000 0.884 273 L CB -0.826 41.134 42.059 -0.164 0.000 1.115 273 L HN 0.345 nan 8.230 nan 0.000 0.481 274 G N 1.225 109.812 108.800 -0.355 0.000 2.505 274 G HA2 -0.241 3.727 3.960 0.013 0.000 0.220 274 G HA3 -0.241 3.727 3.960 0.013 0.000 0.220 274 G C -0.640 174.208 174.900 -0.086 0.000 1.145 274 G CA 0.800 45.745 45.100 -0.259 0.000 0.761 274 G HN 0.306 nan 8.290 nan 0.000 0.571 275 P HA 0.025 nan 4.420 nan 0.000 0.222 275 P C 1.778 179.061 177.300 -0.028 0.000 1.147 275 P CA 1.233 64.322 63.100 -0.017 0.000 0.790 275 P CB 0.139 31.824 31.700 -0.025 0.000 0.780 276 S N -0.842 114.819 115.700 -0.066 0.000 2.548 276 S HA 0.160 4.638 4.470 0.013 0.000 0.215 276 S C 1.004 175.571 174.600 -0.054 0.000 0.976 276 S CA -0.187 57.978 58.200 -0.057 0.000 0.908 276 S CB -0.484 62.684 63.200 -0.052 0.000 0.781 276 S HN 0.188 nan 8.310 nan 0.000 0.519 277 I N -1.524 119.006 120.570 -0.066 0.000 2.740 277 I HA 0.467 4.645 4.170 0.013 0.000 0.303 277 I C 0.970 177.089 176.117 0.004 0.000 1.044 277 I CA -1.220 60.036 61.300 -0.072 0.000 1.064 277 I CB 1.693 39.573 38.000 -0.200 0.000 1.249 277 I HN 0.112 nan 8.210 nan 0.000 0.433 278 C N 2.987 122.294 119.300 0.012 0.000 2.634 278 C HA 0.511 4.979 4.460 0.013 0.000 0.268 278 C C 0.486 175.551 174.990 0.125 0.000 1.322 278 C CA -0.259 58.793 59.018 0.056 0.000 1.737 278 C CB -0.601 27.132 27.740 -0.012 0.000 1.976 278 C HN 0.870 nan 8.230 nan 0.000 0.547 279 M N 0.419 120.064 119.600 0.075 0.000 2.490 279 M HA 0.524 5.012 4.480 0.013 0.000 0.286 279 M C -2.472 173.806 176.300 -0.036 0.000 1.185 279 M CA -0.585 54.786 55.300 0.119 0.000 0.912 279 M CB 1.969 34.635 32.600 0.110 0.000 1.744 279 M HN 0.243 nan 8.290 nan 0.000 0.494 280 L N 3.842 125.077 121.223 0.019 0.000 2.349 280 L HA 0.587 4.935 4.340 0.013 0.000 0.278 280 L C -1.120 175.766 176.870 0.027 0.000 0.996 280 L CA -0.381 54.402 54.840 -0.095 0.000 0.825 280 L CB 1.421 43.347 42.059 -0.223 0.000 1.243 280 L HN 0.727 nan 8.230 nan 0.000 0.412 281 K N 3.396 123.749 120.400 -0.079 0.000 2.211 281 K HA 0.472 4.800 4.320 0.013 0.000 0.275 281 K C -0.620 175.811 176.600 -0.281 0.000 1.024 281 K CA -0.426 55.714 56.287 -0.246 0.000 0.887 281 K CB 1.057 33.329 32.500 -0.380 0.000 1.084 281 K HN 0.696 nan 8.250 nan 0.000 0.463 282 T N 0.746 115.130 114.554 -0.283 0.000 2.925 282 T HA 0.332 4.690 4.350 0.013 0.000 0.285 282 T C -0.459 174.021 174.700 -0.366 0.000 1.021 282 T CA -0.759 61.222 62.100 -0.199 0.000 1.042 282 T CB 1.087 69.960 68.868 0.008 0.000 1.037 282 T HN 0.648 nan 8.240 nan 0.000 0.481 283 H N 0.979 119.969 119.070 -0.133 0.000 2.645 283 H HA 0.427 4.991 4.556 0.013 0.000 0.257 283 H C 0.809 176.027 175.328 -0.183 0.000 1.269 283 H CA -0.649 55.301 56.048 -0.163 0.000 1.409 283 H CB 0.986 30.661 29.762 -0.146 0.000 1.434 283 H HN 0.430 nan 8.280 nan 0.000 0.505 284 V N 1.666 121.487 119.914 -0.155 0.000 2.759 284 V HA -0.214 3.914 4.120 0.013 0.000 0.256 284 V C 1.694 177.460 176.094 -0.546 0.000 1.080 284 V CA 2.069 64.164 62.300 -0.342 0.000 1.101 284 V CB -0.170 31.393 31.823 -0.434 0.000 0.698 284 V HN 0.832 nan 8.190 nan 0.000 0.477 285 D N 0.553 120.660 120.400 -0.487 0.000 2.363 285 D HA -0.107 4.541 4.640 0.013 0.000 0.226 285 D C 1.496 177.772 176.300 -0.040 0.000 1.020 285 D CA 0.694 54.558 54.000 -0.227 0.000 0.892 285 D CB -0.293 40.459 40.800 -0.079 0.000 0.900 285 D HN 0.661 nan 8.370 nan 0.000 0.531 286 I N -3.089 117.454 120.570 -0.046 0.000 4.018 286 I HA 0.239 4.417 4.170 0.013 0.000 0.337 286 I C -0.185 175.948 176.117 0.027 0.000 1.327 286 I CA -0.574 60.723 61.300 -0.006 0.000 1.100 286 I CB 0.176 38.158 38.000 -0.030 0.000 1.025 286 I HN -0.241 nan 8.210 nan 0.000 0.396 287 L N 2.950 124.202 121.223 0.048 0.000 2.315 287 L HA 0.303 4.651 4.340 0.013 0.000 0.283 287 L C 1.067 178.015 176.870 0.131 0.000 1.089 287 L CA 0.411 55.306 54.840 0.092 0.000 0.833 287 L CB 0.219 42.365 42.059 0.144 0.000 1.170 287 L HN 0.140 nan 8.230 nan 0.000 0.442 288 N N 1.936 120.691 118.700 0.091 0.000 2.309 288 N HA -0.106 4.642 4.740 0.013 0.000 0.182 288 N C 0.192 175.766 175.510 0.107 0.000 1.018 288 N CA 1.049 54.151 53.050 0.088 0.000 0.876 288 N CB 0.042 38.560 38.487 0.053 0.000 0.972 288 N HN 0.680 nan 8.380 nan 0.000 0.434 289 D N -1.148 119.319 120.400 0.111 0.000 2.804 289 D HA 0.007 4.655 4.640 0.013 0.000 0.308 289 D C -0.217 176.150 176.300 0.111 0.000 1.371 289 D CA -0.768 53.287 54.000 0.093 0.000 0.823 289 D CB -1.237 39.586 40.800 0.039 0.000 1.126 289 D HN 0.004 nan 8.370 nan 0.000 0.467 290 F N 2.773 122.757 119.950 0.057 0.000 2.607 290 F HA 0.298 4.834 4.527 0.014 0.000 0.374 290 F C 0.414 176.249 175.800 0.058 0.000 1.104 290 F CA 0.612 58.652 58.000 0.066 0.000 1.296 290 F CB 0.668 39.789 39.000 0.201 0.000 1.085 290 F HN 0.109 nan 8.300 nan 0.000 0.584 291 T N 3.515 117.568 114.554 -0.835 0.000 2.841 291 T HA 0.368 4.726 4.350 0.013 0.000 0.296 291 T C 0.534 174.593 174.700 -1.068 0.000 1.166 291 T CA -0.971 60.708 62.100 -0.701 0.000 1.007 291 T CB 1.170 69.870 68.868 -0.280 0.000 1.253 291 T HN 0.639 nan 8.240 nan 0.000 0.511 292 L N 0.291 121.210 121.223 -0.506 0.000 2.275 292 L HA 0.057 4.405 4.340 0.013 0.000 0.215 292 L C 2.284 179.000 176.870 -0.256 0.000 1.119 292 L CA 1.370 56.026 54.840 -0.307 0.000 0.790 292 L CB -0.469 41.586 42.059 -0.006 0.000 0.919 292 L HN 0.825 nan 8.230 nan 0.000 0.443 293 D N -0.361 119.904 120.400 -0.225 0.000 2.144 293 D HA -0.151 4.497 4.640 0.013 0.000 0.200 293 D C 2.154 178.335 176.300 -0.198 0.000 0.978 293 D CA 0.793 54.696 54.000 -0.162 0.000 0.833 293 D CB 0.259 40.991 40.800 -0.114 0.000 0.961 293 D HN -0.001 nan 8.370 nan 0.000 0.470 294 V N 0.502 120.241 119.914 -0.292 0.000 2.332 294 V HA -0.268 3.861 4.120 0.013 0.000 0.248 294 V C 2.411 178.334 176.094 -0.285 0.000 1.055 294 V CA 1.267 63.402 62.300 -0.275 0.000 1.038 294 V CB -0.422 31.204 31.823 -0.329 0.000 0.651 294 V HN 0.353 nan 8.190 nan 0.000 0.450 295 M N -0.211 119.142 119.600 -0.411 0.000 2.117 295 M HA -0.162 4.326 4.480 0.013 0.000 0.262 295 M C 2.194 178.396 176.300 -0.164 0.000 1.065 295 M CA 1.733 56.796 55.300 -0.395 0.000 1.114 295 M CB -1.241 30.970 32.600 -0.648 0.000 1.361 295 M HN 0.363 nan 8.290 nan 0.000 0.408 296 K N 0.360 120.690 120.400 -0.116 0.000 2.044 296 K HA -0.204 4.124 4.320 0.013 0.000 0.210 296 K C 1.768 178.341 176.600 -0.045 0.000 1.049 296 K CA 1.457 57.717 56.287 -0.045 0.000 0.927 296 K CB 0.091 32.567 32.500 -0.040 0.000 0.713 296 K HN 0.199 nan 8.250 nan 0.000 0.443 297 E N 0.748 120.908 120.200 -0.067 0.000 2.106 297 E HA -0.166 4.192 4.350 0.013 0.000 0.192 297 E C 2.011 178.597 176.600 -0.023 0.000 0.984 297 E CA 0.635 57.008 56.400 -0.045 0.000 0.806 297 E CB -0.248 29.422 29.700 -0.050 0.000 0.750 297 E HN 0.268 nan 8.360 nan 0.000 0.458 298 L N 1.053 122.256 121.223 -0.033 0.000 2.046 298 L HA -0.110 4.238 4.340 0.013 0.000 0.208 298 L C 2.169 179.057 176.870 0.030 0.000 1.077 298 L CA 1.288 56.143 54.840 0.025 0.000 0.747 298 L CB -0.388 41.670 42.059 -0.001 0.000 0.896 298 L HN 0.025 nan 8.230 nan 0.000 0.432 299 I N -1.123 119.453 120.570 0.010 0.000 2.226 299 I HA -0.314 3.864 4.170 0.013 0.000 0.245 299 I C 2.222 178.303 176.117 -0.060 0.000 1.100 299 I CA 1.636 62.935 61.300 -0.002 0.000 1.374 299 I CB -0.748 37.280 38.000 0.047 0.000 1.057 299 I HN 0.260 nan 8.210 nan 0.000 0.413 300 T N 1.376 115.903 114.554 -0.045 0.000 2.684 300 T HA -0.155 4.203 4.350 0.013 0.000 0.267 300 T C 1.933 176.575 174.700 -0.095 0.000 1.036 300 T CA 1.376 63.438 62.100 -0.063 0.000 1.148 300 T CB -0.331 68.511 68.868 -0.043 0.000 0.863 300 T HN 0.256 nan 8.240 nan 0.000 0.436 301 L N 0.645 121.839 121.223 -0.049 0.000 2.083 301 L HA -0.079 4.269 4.340 0.013 0.000 0.209 301 L C 3.046 179.778 176.870 -0.231 0.000 1.083 301 L CA 1.173 56.016 54.840 0.004 0.000 0.752 301 L CB -0.693 41.504 42.059 0.230 0.000 0.899 301 L HN 0.240 nan 8.230 nan 0.000 0.433 302 A N 0.204 122.710 122.820 -0.522 0.000 1.902 302 A HA -0.206 4.122 4.320 0.013 0.000 0.217 302 A C 2.336 179.545 177.584 -0.625 0.000 1.181 302 A CA 1.645 52.965 52.037 -1.196 0.000 0.623 302 A CB -0.290 18.276 19.000 -0.723 0.000 0.818 302 A HN 0.333 nan 8.150 nan 0.000 0.443 303 K N -1.147 119.060 120.400 -0.322 0.000 2.103 303 K HA -0.077 4.251 4.320 0.013 0.000 0.204 303 K C 2.154 178.643 176.600 -0.184 0.000 1.052 303 K CA 1.046 57.214 56.287 -0.200 0.000 0.945 303 K CB -0.453 31.973 32.500 -0.124 0.000 0.722 303 K HN 0.587 nan 8.250 nan 0.000 0.443 304 C N 1.027 120.194 119.300 -0.221 0.000 2.462 304 C HA -0.084 4.384 4.460 0.013 0.000 0.278 304 C C 2.452 177.291 174.990 -0.253 0.000 1.253 304 C CA 0.742 59.605 59.018 -0.259 0.000 1.713 304 C CB -0.808 26.709 27.740 -0.373 0.000 2.049 304 C HN 0.448 nan 8.230 nan 0.000 0.477 305 H N 0.198 119.233 119.070 -0.059 0.000 2.548 305 H HA 0.159 4.723 4.556 0.013 0.000 0.268 305 H C 0.302 175.652 175.328 0.036 0.000 0.975 305 H CA 1.009 57.083 56.048 0.045 0.000 1.195 305 H CB -0.350 29.553 29.762 0.236 0.000 1.397 305 H HN 0.657 nan 8.280 nan 0.000 0.572 306 E N 0.038 120.231 120.200 -0.011 0.000 2.807 306 E HA -0.181 4.177 4.350 0.013 0.000 0.169 306 E C -1.155 175.503 176.600 0.096 0.000 1.548 306 E CA 0.320 56.709 56.400 -0.018 0.000 0.697 306 E CB -1.709 28.006 29.700 0.025 0.000 1.106 306 E HN 0.353 nan 8.360 nan 0.000 0.382 307 F N -1.326 118.659 119.950 0.059 0.000 2.645 307 F HA 0.708 5.243 4.527 0.013 0.000 0.310 307 F C -0.767 175.067 175.800 0.056 0.000 1.102 307 F CA -1.476 56.551 58.000 0.045 0.000 0.952 307 F CB 1.036 40.062 39.000 0.043 0.000 1.326 307 F HN -0.055 nan 8.300 nan 0.000 0.456 308 L N 2.341 123.745 121.223 0.303 0.000 2.399 308 L HA 0.557 4.905 4.340 0.013 0.000 0.265 308 L C -0.431 176.657 176.870 0.363 0.000 1.089 308 L CA -1.020 53.955 54.840 0.225 0.000 0.802 308 L CB 1.699 43.841 42.059 0.138 0.000 1.180 308 L HN 0.607 nan 8.230 nan 0.000 0.454 309 I N 1.731 122.484 120.570 0.304 0.000 2.354 309 I HA 0.248 4.426 4.170 0.013 0.000 0.292 309 I C -0.947 175.382 176.117 0.354 0.000 0.989 309 I CA -0.289 61.229 61.300 0.362 0.000 1.188 309 I CB 1.609 39.853 38.000 0.406 0.000 1.342 309 I HN 0.284 nan 8.210 nan 0.000 0.457 310 F N 6.957 126.986 119.950 0.132 0.000 2.445 310 F HA 0.464 4.999 4.527 0.013 0.000 0.348 310 F C -0.270 175.552 175.800 0.036 0.000 1.125 310 F CA -1.576 56.451 58.000 0.045 0.000 0.983 310 F CB 1.236 40.232 39.000 -0.008 0.000 1.198 310 F HN 0.406 nan 8.300 nan 0.000 0.436 311 E N 3.984 124.316 120.200 0.219 0.000 2.130 311 E HA 0.152 4.510 4.350 0.013 0.000 0.284 311 E C -0.880 175.576 176.600 -0.240 0.000 1.018 311 E CA -0.087 56.292 56.400 -0.035 0.000 0.817 311 E CB 0.608 30.321 29.700 0.022 0.000 1.078 311 E HN 0.482 nan 8.360 nan 0.000 0.396 312 D N 3.904 123.939 120.400 -0.608 0.000 2.801 312 D HA 0.048 4.696 4.640 0.013 0.000 0.232 312 D C 0.727 176.881 176.300 -0.243 0.000 1.128 312 D CA -0.060 53.579 54.000 -0.601 0.000 1.003 312 D CB -0.005 40.217 40.800 -0.964 0.000 1.110 312 D HN 0.360 nan 8.370 nan 0.000 0.477 313 R N 1.737 122.084 120.500 -0.256 0.000 2.193 313 R HA 0.066 4.414 4.340 0.013 0.000 0.213 313 R C 0.358 176.425 176.300 -0.388 0.000 1.055 313 R CA 0.453 56.311 56.100 -0.402 0.000 0.995 313 R CB -0.225 29.579 30.300 -0.827 0.000 0.893 313 R HN 0.102 nan 8.270 nan 0.000 0.459 314 K N 0.784 121.026 120.400 -0.264 0.000 3.451 314 K HA -0.198 4.130 4.320 0.013 0.000 0.273 314 K C -1.008 175.541 176.600 -0.085 0.000 0.944 314 K CA 0.478 56.660 56.287 -0.174 0.000 0.734 314 K CB -1.973 30.464 32.500 -0.105 0.000 1.437 314 K HN 0.107 nan 8.250 nan 0.000 0.454 315 F N 0.625 120.568 119.950 -0.012 0.000 2.629 315 F HA -0.005 4.529 4.527 0.012 0.000 0.377 315 F C 1.380 177.219 175.800 0.066 0.000 1.101 315 F CA 1.010 59.016 58.000 0.010 0.000 1.301 315 F CB 0.652 39.620 39.000 -0.053 0.000 1.062 315 F HN 0.377 nan 8.300 nan 0.000 0.583 316 A N 1.997 124.975 122.820 0.263 0.000 2.639 316 A HA 0.230 4.558 4.320 0.013 0.000 0.221 316 A C -0.468 177.198 177.584 0.137 0.000 0.879 316 A CA -0.416 51.745 52.037 0.207 0.000 1.189 316 A CB -0.226 18.912 19.000 0.230 0.000 1.231 316 A HN 0.604 nan 8.150 nan 0.000 0.457 317 D N 0.070 120.550 120.400 0.133 0.000 2.525 317 D HA 0.508 5.156 4.640 0.013 0.000 0.249 317 D C 0.489 176.825 176.300 0.060 0.000 1.072 317 D CA -0.399 53.654 54.000 0.089 0.000 1.067 317 D CB 1.582 42.442 40.800 0.100 0.000 1.282 317 D HN 0.451 nan 8.370 nan 0.000 0.587 318 I N -1.430 119.165 120.570 0.041 0.000 2.892 318 I HA 0.256 4.434 4.170 0.013 0.000 0.287 318 I C 1.498 177.620 176.117 0.009 0.000 1.205 318 I CA -0.252 61.061 61.300 0.021 0.000 1.409 318 I CB 0.465 38.475 38.000 0.017 0.000 1.367 318 I HN 0.396 nan 8.210 nan 0.000 0.597 319 G N 3.621 112.415 108.800 -0.010 0.000 2.513 319 G HA2 -0.361 3.607 3.960 0.013 0.000 0.219 319 G HA3 -0.361 3.607 3.960 0.013 0.000 0.219 319 G C 1.343 176.226 174.900 -0.027 0.000 1.160 319 G CA 1.244 46.326 45.100 -0.030 0.000 0.767 319 G HN 0.947 nan 8.290 nan 0.000 0.571 320 N N -0.135 118.557 118.700 -0.013 0.000 2.166 320 N HA -0.114 4.634 4.740 0.013 0.000 0.186 320 N C 2.089 177.600 175.510 0.001 0.000 1.019 320 N CA 1.739 54.784 53.050 -0.009 0.000 0.856 320 N CB -0.059 38.427 38.487 -0.003 0.000 0.993 320 N HN 0.286 nan 8.380 nan 0.000 0.426 321 T N 0.783 115.346 114.554 0.015 0.000 2.809 321 T HA -0.063 4.295 4.350 0.013 0.000 0.260 321 T C 2.069 176.799 174.700 0.050 0.000 1.039 321 T CA 1.307 63.429 62.100 0.037 0.000 1.141 321 T CB -0.297 68.601 68.868 0.050 0.000 0.869 321 T HN 0.306 nan 8.240 nan 0.000 0.437 322 V N 2.386 122.318 119.914 0.031 0.000 2.490 322 V HA -0.218 3.910 4.120 0.013 0.000 0.250 322 V C 2.300 178.340 176.094 -0.089 0.000 1.061 322 V CA 1.947 64.239 62.300 -0.012 0.000 1.064 322 V CB -1.067 30.689 31.823 -0.111 0.000 0.670 322 V HN 0.612 nan 8.190 nan 0.000 0.461 323 K N 1.302 121.668 120.400 -0.057 0.000 2.057 323 K HA -0.186 4.143 4.320 0.013 0.000 0.207 323 K C 2.131 178.736 176.600 0.008 0.000 1.049 323 K CA 1.870 58.135 56.287 -0.037 0.000 0.931 323 K CB -0.511 31.959 32.500 -0.050 0.000 0.714 323 K HN 0.477 nan 8.250 nan 0.000 0.440 324 K N 0.938 121.354 120.400 0.026 0.000 2.103 324 K HA -0.095 4.233 4.320 0.013 0.000 0.204 324 K C 2.343 179.006 176.600 0.105 0.000 1.052 324 K CA 1.545 57.860 56.287 0.047 0.000 0.945 324 K CB -0.072 32.452 32.500 0.039 0.000 0.722 324 K HN 0.298 nan 8.250 nan 0.000 0.443 325 Q N -0.397 119.501 119.800 0.164 0.000 2.226 325 Q HA -0.189 4.159 4.340 0.013 0.000 0.204 325 Q C 1.722 177.988 176.000 0.444 0.000 0.975 325 Q CA 1.297 57.282 55.803 0.303 0.000 0.866 325 Q CB -0.089 28.897 28.738 0.414 0.000 0.915 325 Q HN 0.331 nan 8.270 nan 0.000 0.440 326 Y N 0.878 121.245 120.300 0.112 0.000 2.301 326 Y HA -0.013 4.546 4.550 0.015 0.000 0.295 326 Y C 1.931 177.847 175.900 0.027 0.000 1.119 326 Y CA 1.109 59.234 58.100 0.042 0.000 1.162 326 Y CB 0.113 38.362 38.460 -0.352 0.000 1.046 326 Y HN 0.016 nan 8.280 nan 0.000 0.538 327 E N -0.397 119.792 120.200 -0.019 0.000 2.170 327 E HA 0.125 4.483 4.350 0.013 0.000 0.191 327 E C 1.133 177.731 176.600 -0.003 0.000 0.981 327 E CA 0.609 56.941 56.400 -0.112 0.000 0.830 327 E CB -0.109 29.523 29.700 -0.114 0.000 0.775 327 E HN 0.463 nan 8.360 nan 0.000 0.470 328 G N -0.914 107.920 108.800 0.057 0.000 3.122 328 G HA2 0.515 4.483 3.960 0.013 0.000 0.180 328 G HA3 0.515 4.483 3.960 0.013 0.000 0.180 328 G C 0.216 175.162 174.900 0.077 0.000 1.279 328 G CA -0.193 44.941 45.100 0.057 0.000 0.987 328 G HN 0.447 nan 8.290 nan 0.000 0.589 329 G N -1.139 107.683 108.800 0.036 0.000 2.645 329 G HA2 -0.179 3.789 3.960 0.013 0.000 0.246 329 G HA3 -0.179 3.789 3.960 0.013 0.000 0.246 329 G C 0.820 175.701 174.900 -0.031 0.000 1.322 329 G CA 0.094 45.184 45.100 -0.016 0.000 0.898 329 G HN 0.752 nan 8.290 nan 0.000 0.573 330 I N -0.179 120.286 120.570 -0.175 0.000 2.439 330 I HA 0.038 4.217 4.170 0.013 0.000 0.251 330 I C 2.665 178.789 176.117 0.013 0.000 1.139 330 I CA 1.543 62.754 61.300 -0.148 0.000 1.438 330 I CB -1.053 36.748 38.000 -0.332 0.000 1.085 330 I HN 0.395 nan 8.210 nan 0.000 0.427 331 F N 1.469 121.453 119.950 0.057 0.000 2.416 331 F HA 0.055 4.590 4.527 0.013 0.000 0.296 331 F C 1.204 177.267 175.800 0.439 0.000 1.099 331 F CA -0.209 57.823 58.000 0.055 0.000 1.427 331 F CB -0.701 38.246 39.000 -0.089 0.000 1.079 331 F HN 0.005 nan 8.300 nan 0.000 0.536 332 K N 0.740 121.396 120.400 0.427 0.000 3.490 332 K HA -0.248 4.080 4.320 0.013 0.000 0.273 332 K C 1.002 177.716 176.600 0.190 0.000 0.916 332 K CA 0.161 56.625 56.287 0.295 0.000 0.718 332 K CB -1.809 30.864 32.500 0.289 0.000 1.477 332 K HN 0.375 nan 8.250 nan 0.000 0.452 333 I N 0.272 120.892 120.570 0.083 0.000 2.208 333 I HA -0.324 3.854 4.170 0.013 0.000 0.245 333 I C 2.487 178.208 176.117 -0.659 0.000 1.097 333 I CA 1.798 62.847 61.300 -0.419 0.000 1.363 333 I CB -0.267 37.737 38.000 0.007 0.000 1.051 333 I HN 0.579 nan 8.210 nan 0.000 0.413 334 A N -0.188 122.389 122.820 -0.405 0.000 2.070 334 A HA -0.168 4.160 4.320 0.013 0.000 0.220 334 A C 2.358 179.760 177.584 -0.304 0.000 1.159 334 A CA 1.870 53.585 52.037 -0.538 0.000 0.656 334 A CB -0.561 17.839 19.000 -0.999 0.000 0.800 334 A HN 0.416 nan 8.150 nan 0.000 0.453 335 S N -1.294 114.283 115.700 -0.205 0.000 2.515 335 S HA -0.045 4.433 4.470 0.013 0.000 0.231 335 S C 1.216 175.912 174.600 0.159 0.000 0.987 335 S CA 0.914 59.123 58.200 0.015 0.000 0.936 335 S CB -0.337 62.959 63.200 0.160 0.000 0.766 335 S HN 1.030 nan 8.310 nan 0.000 0.528 336 W N -0.666 120.705 121.300 0.118 0.000 2.340 336 W HA 0.575 5.244 4.660 0.014 0.000 0.250 336 W C -0.132 176.473 176.519 0.143 0.000 0.952 336 W CA -0.294 57.125 57.345 0.123 0.000 1.219 336 W CB -0.101 29.441 29.460 0.136 0.000 0.921 336 W HN 0.088 nan 8.180 nan 0.000 0.603 337 A N 2.794 125.470 122.820 -0.239 0.000 2.276 337 A HA 0.274 4.602 4.320 0.013 0.000 0.300 337 A C 1.000 178.631 177.584 0.079 0.000 1.235 337 A CA -0.043 51.964 52.037 -0.049 0.000 0.867 337 A CB 0.504 19.314 19.000 -0.316 0.000 1.137 337 A HN 0.133 nan 8.150 nan 0.000 0.527 338 D N 1.661 122.148 120.400 0.146 0.000 2.117 338 D HA -0.055 4.593 4.640 0.013 0.000 0.197 338 D C 0.325 176.669 176.300 0.073 0.000 0.987 338 D CA 1.515 55.585 54.000 0.116 0.000 0.829 338 D CB 0.128 40.994 40.800 0.111 0.000 0.961 338 D HN 0.508 nan 8.370 nan 0.000 0.460 339 L N 0.298 121.563 121.223 0.070 0.000 2.370 339 L HA 0.418 4.766 4.340 0.013 0.000 0.266 339 L C -0.188 176.740 176.870 0.097 0.000 1.002 339 L CA -0.920 53.894 54.840 -0.043 0.000 0.818 339 L CB 2.671 44.573 42.059 -0.261 0.000 1.325 339 L HN -0.206 nan 8.230 nan 0.000 0.418 340 V N -1.277 118.639 119.914 0.002 0.000 3.158 340 V HA 0.748 4.876 4.120 0.013 0.000 0.311 340 V C -1.277 174.833 176.094 0.028 0.000 1.181 340 V CA -0.730 61.655 62.300 0.141 0.000 1.054 340 V CB 2.099 34.004 31.823 0.137 0.000 1.085 340 V HN 0.899 nan 8.190 nan 0.000 0.446 341 N N 0.397 119.190 118.700 0.154 0.000 2.380 341 N HA 0.889 5.637 4.740 0.013 0.000 0.290 341 N C -0.818 174.723 175.510 0.051 0.000 1.236 341 N CA -0.221 52.851 53.050 0.036 0.000 0.780 341 N CB 2.148 40.699 38.487 0.106 0.000 1.438 341 N HN 1.532 nan 8.380 nan 0.000 0.491 342 A N -0.070 122.735 122.820 -0.024 0.000 2.520 342 A HA 0.478 4.806 4.320 0.013 0.000 0.298 342 A C -1.224 176.342 177.584 -0.030 0.000 1.051 342 A CA -0.720 51.333 52.037 0.028 0.000 0.690 342 A CB 0.898 19.933 19.000 0.059 0.000 1.281 342 A HN 0.734 nan 8.150 nan 0.000 0.402 343 H N 1.186 120.312 119.070 0.093 0.000 2.629 343 H HA 0.243 4.807 4.556 0.013 0.000 0.357 343 H C 1.397 176.766 175.328 0.068 0.000 1.121 343 H CA 0.997 57.111 56.048 0.110 0.000 1.406 343 H CB 1.682 31.519 29.762 0.126 0.000 1.456 343 H HN 0.636 nan 8.280 nan 0.000 0.579 344 V N 0.878 120.910 119.914 0.196 0.000 3.650 344 V HA -0.015 4.113 4.120 0.013 0.000 0.271 344 V C 2.057 178.114 176.094 -0.062 0.000 1.281 344 V CA 0.359 62.653 62.300 -0.010 0.000 1.120 344 V CB -0.421 31.314 31.823 -0.147 0.000 0.856 344 V HN 0.464 nan 8.190 nan 0.000 0.443 345 V N 2.292 122.246 119.914 0.067 0.000 2.380 345 V HA -0.125 4.003 4.120 0.013 0.000 0.251 345 V C 0.454 176.569 176.094 0.035 0.000 1.063 345 V CA 2.977 65.326 62.300 0.082 0.000 1.055 345 V CB -1.026 30.905 31.823 0.181 0.000 0.657 345 V HN 0.624 nan 8.190 nan 0.000 0.455 346 P HA 0.265 nan 4.420 nan 0.000 0.241 346 P C 0.608 177.909 177.300 0.002 0.000 1.191 346 P CA 1.179 64.293 63.100 0.024 0.000 0.771 346 P CB -0.394 31.326 31.700 0.034 0.000 0.929 347 G N -0.041 108.747 108.800 -0.019 0.000 2.757 347 G HA2 -0.186 3.782 3.960 0.013 0.000 0.638 347 G HA3 -0.186 3.782 3.960 0.013 0.000 0.638 347 G C 0.899 175.780 174.900 -0.031 0.000 1.344 347 G CA -0.081 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 -0.689 114.997 115.700 -0.024 0.000 2.507 348 S HA 0.133 4.611 4.470 0.013 0.000 0.235 348 S C 2.488 177.031 174.600 -0.095 0.000 0.988 348 S CA 1.582 59.747 58.200 -0.058 0.000 0.944 348 S CB -0.232 62.994 63.200 0.044 0.000 0.762 348 S HN 2.191 nan 8.310 nan 0.000 0.526 349 G N 1.288 110.061 108.800 -0.045 0.000 2.462 349 G HA2 -0.153 3.816 3.960 0.013 0.000 0.220 349 G HA3 -0.153 3.816 3.960 0.013 0.000 0.220 349 G C 1.366 176.226 174.900 -0.067 0.000 1.121 349 G CA 0.740 45.813 45.100 -0.045 0.000 0.758 349 G HN 0.476 nan 8.290 nan 0.000 0.559 350 V N 0.408 120.285 119.914 -0.061 0.000 2.343 350 V HA -0.168 3.960 4.120 0.013 0.000 0.247 350 V C 2.955 178.986 176.094 -0.105 0.000 1.051 350 V CA 2.050 64.316 62.300 -0.057 0.000 1.036 350 V CB -0.173 31.645 31.823 -0.008 0.000 0.654 350 V HN 0.225 nan 8.190 nan 0.000 0.451 351 V N -0.116 119.708 119.914 -0.151 0.000 2.379 351 V HA -0.217 3.911 4.120 0.013 0.000 0.245 351 V C 2.451 178.431 176.094 -0.190 0.000 1.044 351 V CA 2.259 64.453 62.300 -0.176 0.000 1.036 351 V CB -0.781 30.826 31.823 -0.361 0.000 0.664 351 V HN 0.537 nan 8.190 nan 0.000 0.453 352 K N 0.529 120.805 120.400 -0.206 0.000 2.097 352 K HA -0.105 4.223 4.320 0.013 0.000 0.206 352 K C 2.254 178.780 176.600 -0.123 0.000 1.049 352 K CA 1.511 57.727 56.287 -0.119 0.000 0.933 352 K CB -0.600 31.872 32.500 -0.047 0.000 0.717 352 K HN 0.551 nan 8.250 nan 0.000 0.442 353 G N 1.350 110.078 108.800 -0.119 0.000 2.404 353 G HA2 -0.194 3.774 3.960 0.013 0.000 0.215 353 G HA3 -0.194 3.774 3.960 0.013 0.000 0.215 353 G C 1.496 176.302 174.900 -0.156 0.000 1.174 353 G CA 0.400 45.431 45.100 -0.115 0.000 0.780 353 G HN 0.070 nan 8.290 nan 0.000 0.537 354 L N 0.940 122.043 121.223 -0.200 0.000 2.083 354 L HA -0.153 4.195 4.340 0.013 0.000 0.209 354 L C 3.219 179.856 176.870 -0.389 0.000 1.083 354 L CA 1.715 56.416 54.840 -0.232 0.000 0.752 354 L CB -0.496 41.406 42.059 -0.261 0.000 0.899 354 L HN 0.479 nan 8.230 nan 0.000 0.433 355 Q N -0.027 119.401 119.800 -0.619 0.000 2.291 355 Q HA -0.196 4.152 4.340 0.013 0.000 0.205 355 Q C 1.583 177.287 176.000 -0.492 0.000 0.970 355 Q CA 1.189 56.390 55.803 -1.003 0.000 0.876 355 Q CB -0.296 28.031 28.738 -0.686 0.000 0.935 355 Q HN 0.531 nan 8.270 nan 0.000 0.455 356 E N 0.675 120.703 120.200 -0.286 0.000 2.160 356 E HA -0.146 4.212 4.350 0.013 0.000 0.195 356 E C 1.965 178.448 176.600 -0.194 0.000 0.991 356 E CA 1.574 57.861 56.400 -0.188 0.000 0.810 356 E CB 0.129 29.753 29.700 -0.127 0.000 0.742 356 E HN 0.283 nan 8.360 nan 0.000 0.466 357 V N 0.122 119.912 119.914 -0.206 0.000 2.500 357 V HA -0.024 4.104 4.120 0.013 0.000 0.243 357 V C 2.280 178.205 176.094 -0.281 0.000 1.039 357 V CA 1.598 63.755 62.300 -0.240 0.000 1.053 357 V CB -0.333 31.326 31.823 -0.274 0.000 0.695 357 V HN 0.326 nan 8.190 nan 0.000 0.463 358 G N -0.119 108.538 108.800 -0.238 0.000 2.403 358 G HA2 -0.130 3.838 3.960 0.013 0.000 0.216 358 G HA3 -0.130 3.838 3.960 0.013 0.000 0.216 358 G C 1.588 176.424 174.900 -0.108 0.000 1.154 358 G CA 0.617 45.665 45.100 -0.087 0.000 0.784 358 G HN 0.416 nan 8.290 nan 0.000 0.538 359 L N 0.753 121.827 121.223 -0.248 0.000 2.027 359 L HA -0.021 4.327 4.340 0.013 0.000 0.206 359 L C 0.086 176.845 176.870 -0.185 0.000 1.074 359 L CA 1.012 55.785 54.840 -0.111 0.000 0.745 359 L CB -1.063 40.928 42.059 -0.112 0.000 0.898 359 L HN 0.160 nan 8.230 nan 0.000 0.433 360 P HA -0.144 nan 4.420 nan 0.000 0.220 360 P C 1.519 178.457 177.300 -0.604 0.000 1.148 360 P CA 1.319 64.228 63.100 -0.318 0.000 0.803 360 P CB 0.105 31.681 31.700 -0.207 0.000 0.782 361 L N -2.419 118.542 121.223 -0.436 0.000 2.611 361 L HA 0.130 4.478 4.340 0.013 0.000 0.229 361 L C -0.042 176.694 176.870 -0.223 0.000 1.137 361 L CA 0.043 54.668 54.840 -0.358 0.000 0.901 361 L CB -1.170 40.779 42.059 -0.184 0.000 1.098 361 L HN 0.176 nan 8.230 nan 0.000 0.456 362 H N -1.574 117.545 119.070 0.081 0.000 2.839 362 H HA -0.130 4.434 4.556 0.013 0.000 0.298 362 H C 0.214 175.666 175.328 0.206 0.000 1.224 362 H CA -0.016 56.105 56.048 0.122 0.000 1.144 362 H CB -1.294 28.507 29.762 0.065 0.000 1.372 362 H HN 0.210 nan 8.280 nan 0.000 0.408 363 R N 0.546 121.233 120.500 0.311 0.000 2.700 363 R HA 0.792 5.140 4.340 0.013 0.000 0.253 363 R C 0.982 177.465 176.300 0.305 0.000 1.091 363 R CA -0.160 56.133 56.100 0.322 0.000 1.104 363 R CB 1.164 31.683 30.300 0.365 0.000 1.202 363 R HN 0.281 nan 8.270 nan 0.000 0.532 364 G N -1.149 107.625 108.800 -0.044 0.000 2.630 364 G HA2 0.525 4.493 3.960 0.013 0.000 0.296 364 G HA3 0.525 4.493 3.960 0.013 0.000 0.296 364 G C -1.382 173.061 174.900 -0.762 0.000 1.285 364 G CA -0.319 44.435 45.100 -0.576 0.000 0.958 364 G HN 0.562 nan 8.290 nan 0.000 0.479 365 C N 0.320 118.967 119.300 -1.089 0.000 2.712 365 C HA 0.812 5.280 4.460 0.013 0.000 0.308 365 C C -0.650 173.961 174.990 -0.632 0.000 1.201 365 C CA -0.710 57.796 59.018 -0.853 0.000 1.554 365 C CB 0.320 27.386 27.740 -1.124 0.000 2.117 365 C HN 0.629 nan 8.230 nan 0.000 0.480 366 L N 5.293 126.222 121.223 -0.490 0.000 2.322 366 L HA 0.579 4.927 4.340 0.013 0.000 0.281 366 L C -0.483 176.201 176.870 -0.310 0.000 1.014 366 L CA -0.461 54.111 54.840 -0.447 0.000 0.815 366 L CB 1.296 43.088 42.059 -0.446 0.000 1.247 366 L HN 0.490 nan 8.230 nan 0.000 0.421 367 L N 4.045 125.081 121.223 -0.311 0.000 2.312 367 L HA 0.450 4.798 4.340 0.013 0.000 0.281 367 L C -0.149 176.747 176.870 0.043 0.000 1.070 367 L CA -0.578 54.191 54.840 -0.118 0.000 0.805 367 L CB 1.677 43.680 42.059 -0.093 0.000 1.174 367 L HN 0.496 nan 8.230 nan 0.000 0.434 368 I N 2.816 123.416 120.570 0.049 0.000 2.329 368 I HA 0.089 4.268 4.170 0.013 0.000 0.295 368 I C 1.053 177.308 176.117 0.230 0.000 1.109 368 I CA 0.169 61.529 61.300 0.101 0.000 1.297 368 I CB 1.190 39.169 38.000 -0.034 0.000 1.433 368 I HN 0.788 nan 8.210 nan 0.000 0.509 369 A N 5.538 128.487 122.820 0.215 0.000 1.997 369 A HA 0.205 4.533 4.320 0.013 0.000 0.212 369 A C 0.715 178.398 177.584 0.165 0.000 1.178 369 A CA 0.721 52.865 52.037 0.178 0.000 0.698 369 A CB 0.208 19.217 19.000 0.015 0.000 0.842 369 A HN 0.681 nan 8.150 nan 0.000 0.458 370 E N -1.554 118.720 120.200 0.123 0.000 2.413 370 E HA 0.625 4.983 4.350 0.013 0.000 0.277 370 E C -1.421 175.223 176.600 0.072 0.000 0.958 370 E CA -0.563 55.882 56.400 0.073 0.000 0.779 370 E CB 1.880 31.604 29.700 0.040 0.000 1.278 370 E HN 0.254 nan 8.360 nan 0.000 0.456 371 M N 0.730 120.353 119.600 0.038 0.000 2.662 371 M HA 0.238 4.726 4.480 0.013 0.000 0.310 371 M C 0.725 177.029 176.300 0.008 0.000 1.204 371 M CA -0.624 54.698 55.300 0.036 0.000 0.891 371 M CB 2.037 34.660 32.600 0.038 0.000 1.732 371 M HN 0.641 nan 8.290 nan 0.000 0.467 372 S N -0.925 114.776 115.700 0.002 0.000 2.527 372 S HA 0.048 4.526 4.470 0.013 0.000 0.222 372 S C 0.611 175.175 174.600 -0.059 0.000 0.985 372 S CA -0.080 58.105 58.200 -0.025 0.000 0.921 372 S CB -0.425 62.758 63.200 -0.027 0.000 0.772 372 S HN 0.716 nan 8.310 nan 0.000 0.529 373 S N 1.571 117.239 115.700 -0.053 0.000 2.610 373 S HA 0.437 4.915 4.470 0.013 0.000 0.273 373 S C -0.064 174.498 174.600 -0.062 0.000 1.274 373 S CA -0.692 57.467 58.200 -0.069 0.000 1.023 373 S CB 0.560 63.727 63.200 -0.055 0.000 0.962 373 S HN 0.233 nan 8.310 nan 0.000 0.523 374 T N 2.012 116.526 114.554 -0.066 0.000 2.867 374 T HA 0.459 4.817 4.350 0.013 0.000 0.297 374 T C 1.445 176.114 174.700 -0.051 0.000 0.989 374 T CA 0.820 62.888 62.100 -0.055 0.000 1.159 374 T CB -0.032 68.805 68.868 -0.051 0.000 0.928 374 T HN 1.494 nan 8.240 nan 0.000 0.538 375 G N 2.802 111.572 108.800 -0.049 0.000 2.159 375 G HA2 -0.288 3.680 3.960 0.013 0.000 0.256 375 G HA3 -0.288 3.680 3.960 0.013 0.000 0.256 375 G C 0.433 175.292 174.900 -0.068 0.000 0.977 375 G CA 0.190 45.258 45.100 -0.053 0.000 0.652 375 G HN 1.043 nan 8.290 nan 0.000 0.531 376 S N -0.402 115.255 115.700 -0.071 0.000 2.573 376 S HA 0.271 4.749 4.470 0.013 0.000 0.297 376 S C 1.612 176.136 174.600 -0.127 0.000 1.280 376 S CA 0.388 58.531 58.200 -0.095 0.000 1.061 376 S CB 0.226 63.381 63.200 -0.075 0.000 0.812 376 S HN 0.581 nan 8.310 nan 0.000 0.500 377 L N 3.803 124.909 121.223 -0.195 0.000 2.607 377 L HA 0.278 4.626 4.340 0.013 0.000 0.228 377 L C 1.410 178.026 176.870 -0.423 0.000 1.123 377 L CA -0.027 54.667 54.840 -0.243 0.000 0.890 377 L CB -0.385 41.531 42.059 -0.238 0.000 1.103 377 L HN 0.763 nan 8.230 nan 0.000 0.468 378 A N 1.371 123.928 122.820 -0.438 0.000 3.037 378 A HA 0.421 4.749 4.320 0.013 0.000 0.272 378 A C 0.524 178.045 177.584 -0.105 0.000 1.723 378 A CA 0.006 51.753 52.037 -0.483 0.000 1.413 378 A CB -0.877 17.979 19.000 -0.240 0.000 1.112 378 A HN 0.336 nan 8.150 nan 0.000 0.606 379 T N -3.093 111.429 114.554 -0.053 0.000 2.865 379 T HA 0.761 5.119 4.350 0.013 0.000 0.294 379 T C 0.786 175.522 174.700 0.061 0.000 1.119 379 T CA 0.200 62.305 62.100 0.008 0.000 1.007 379 T CB 1.186 70.039 68.868 -0.024 0.000 1.225 379 T HN 2.009 nan 8.240 nan 0.000 0.515 380 G N 1.589 110.413 108.800 0.040 0.000 2.622 380 G HA2 -0.340 3.628 3.960 0.013 0.000 0.307 380 G HA3 -0.340 3.628 3.960 0.013 0.000 0.307 380 G C 0.543 175.480 174.900 0.062 0.000 1.226 380 G CA 0.932 46.057 45.100 0.041 0.000 0.997 380 G HN 0.836 nan 8.290 nan 0.000 0.551 381 D N -0.645 119.795 120.400 0.066 0.000 2.218 381 D HA -0.020 4.628 4.640 0.013 0.000 0.204 381 D C 1.851 178.203 176.300 0.086 0.000 0.976 381 D CA 1.588 55.624 54.000 0.060 0.000 0.853 381 D CB -0.212 40.617 40.800 0.048 0.000 0.939 381 D HN 0.468 nan 8.370 nan 0.000 0.481 382 Y N 1.297 121.598 120.300 0.001 0.000 2.145 382 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 382 Y C 2.338 178.242 175.900 0.006 0.000 1.145 382 Y CA 1.861 59.966 58.100 0.008 0.000 1.148 382 Y CB -0.210 38.255 38.460 0.009 0.000 0.981 382 Y HN -0.102 nan 8.280 nan 0.000 0.507 383 T N 0.623 115.321 114.554 0.239 0.000 2.708 383 T HA -0.170 4.188 4.350 0.013 0.000 0.266 383 T C 1.821 176.523 174.700 0.003 0.000 1.037 383 T CA 1.684 63.854 62.100 0.117 0.000 1.146 383 T CB -0.248 68.657 68.868 0.061 0.000 0.865 383 T HN 0.334 nan 8.240 nan 0.000 0.435 384 R N 0.977 121.480 120.500 0.004 0.000 2.105 384 R HA -0.009 4.339 4.340 0.013 0.000 0.239 384 R C 2.769 179.055 176.300 -0.022 0.000 1.135 384 R CA 1.265 57.355 56.100 -0.017 0.000 0.967 384 R CB -0.449 29.851 30.300 -0.001 0.000 0.861 384 R HN 0.374 nan 8.270 nan 0.000 0.442 385 A N 1.213 124.007 122.820 -0.044 0.000 1.930 385 A HA -0.063 4.265 4.320 0.013 0.000 0.217 385 A C 2.377 179.922 177.584 -0.064 0.000 1.175 385 A CA 1.496 53.491 52.037 -0.071 0.000 0.627 385 A CB -0.523 18.393 19.000 -0.141 0.000 0.815 385 A HN 0.380 nan 8.150 nan 0.000 0.443 386 A N -0.453 122.321 122.820 -0.077 0.000 1.902 386 A HA -0.020 4.308 4.320 0.013 0.000 0.217 386 A C 2.221 179.876 177.584 0.119 0.000 1.181 386 A CA 1.852 53.895 52.037 0.009 0.000 0.623 386 A CB -0.926 18.105 19.000 0.052 0.000 0.818 386 A HN 0.391 nan 8.150 nan 0.000 0.443 387 V N 0.000 119.933 119.914 0.032 0.000 2.343 387 V HA -0.257 3.871 4.120 0.013 0.000 0.247 387 V C 2.631 178.791 176.094 0.109 0.000 1.051 387 V CA 2.181 64.509 62.300 0.047 0.000 1.036 387 V CB -0.830 30.923 31.823 -0.116 0.000 0.654 387 V HN 0.514 nan 8.190 nan 0.000 0.451 388 R N -0.702 119.838 120.500 0.068 0.000 2.081 388 R HA -0.137 4.211 4.340 0.013 0.000 0.235 388 R C 2.348 178.709 176.300 0.102 0.000 1.131 388 R CA 1.806 57.954 56.100 0.079 0.000 0.960 388 R CB -0.395 29.934 30.300 0.049 0.000 0.856 388 R HN 0.445 nan 8.270 nan 0.000 0.436 389 M N 0.263 119.919 119.600 0.093 0.000 2.159 389 M HA -0.160 4.328 4.480 0.013 0.000 0.263 389 M C 2.198 178.605 176.300 0.179 0.000 1.063 389 M CA 1.806 57.194 55.300 0.146 0.000 1.110 389 M CB -0.071 32.567 32.600 0.063 0.000 1.374 389 M HN 0.239 nan 8.290 nan 0.000 0.411 390 A N 0.069 122.928 122.820 0.065 0.000 1.898 390 A HA -0.179 4.149 4.320 0.013 0.000 0.216 390 A C 1.805 179.477 177.584 0.147 0.000 1.181 390 A CA 1.793 53.775 52.037 -0.092 0.000 0.620 390 A CB -0.722 17.922 19.000 -0.594 0.000 0.819 390 A HN 0.636 nan 8.150 nan 0.000 0.442 391 E N -0.154 120.184 120.200 0.230 0.000 2.153 391 E HA -0.183 4.175 4.350 0.013 0.000 0.194 391 E C 1.707 178.420 176.600 0.189 0.000 0.988 391 E CA 1.301 57.911 56.400 0.350 0.000 0.811 391 E CB -0.149 29.726 29.700 0.293 0.000 0.746 391 E HN 0.736 nan 8.360 nan 0.000 0.466 392 E N -0.339 119.921 120.200 0.101 0.000 2.435 392 E HA -0.055 4.303 4.350 0.013 0.000 0.195 392 E C 0.243 176.660 176.600 -0.305 0.000 1.029 392 E CA 0.468 56.819 56.400 -0.082 0.000 0.865 392 E CB 0.177 29.807 29.700 -0.117 0.000 0.833 392 E HN 0.345 nan 8.360 nan 0.000 0.510 393 H N -0.967 118.165 119.070 0.103 0.000 2.587 393 H HA 0.106 4.669 4.556 0.012 0.000 0.245 393 H C 1.031 176.446 175.328 0.145 0.000 1.238 393 H CA -0.092 56.022 56.048 0.109 0.000 0.963 393 H CB 0.608 30.427 29.762 0.094 0.000 1.904 393 H HN 0.035 nan 8.280 nan 0.000 0.584 394 S N -0.215 115.613 115.700 0.212 0.000 2.555 394 S HA -0.173 4.305 4.470 0.013 0.000 0.230 394 S C 1.720 176.449 174.600 0.214 0.000 0.978 394 S CA 0.798 59.133 58.200 0.226 0.000 0.934 394 S CB 0.020 63.312 63.200 0.153 0.000 0.766 394 S HN 0.736 nan 8.310 nan 0.000 0.533 395 E N -0.313 120.019 120.200 0.220 0.000 2.268 395 E HA -0.107 4.251 4.350 0.013 0.000 0.195 395 E C 1.415 178.284 176.600 0.449 0.000 0.995 395 E CA 0.802 57.363 56.400 0.268 0.000 0.836 395 E CB -0.293 29.514 29.700 0.179 0.000 0.763 395 E HN 0.646 nan 8.360 nan 0.000 0.491 396 F N 0.993 121.040 119.950 0.163 0.000 2.640 396 F HA 0.248 4.783 4.527 0.013 0.000 0.285 396 F C 0.299 176.030 175.800 -0.116 0.000 1.031 396 F CA -0.331 57.702 58.000 0.054 0.000 1.240 396 F CB 0.871 39.896 39.000 0.042 0.000 1.011 396 F HN -0.274 nan 8.300 nan 0.000 0.656 397 V N 3.352 123.189 119.914 -0.129 0.000 2.455 397 V HA 0.160 4.288 4.120 0.013 0.000 0.273 397 V C 1.101 177.059 176.094 -0.228 0.000 1.045 397 V CA 0.354 62.455 62.300 -0.332 0.000 0.976 397 V CB 0.912 32.597 31.823 -0.229 0.000 0.993 397 V HN 0.211 nan 8.190 nan 0.000 0.475 398 V N 1.973 121.655 119.914 -0.387 0.000 3.528 398 V HA 0.820 4.948 4.120 0.013 0.000 0.294 398 V C 0.667 176.658 176.094 -0.171 0.000 1.404 398 V CA 0.846 63.013 62.300 -0.221 0.000 1.065 398 V CB -0.188 31.425 31.823 -0.351 0.000 0.904 398 V HN 1.097 nan 8.190 nan 0.000 0.435 399 G N 0.016 108.492 108.800 -0.541 0.000 2.368 399 G HA2 0.404 4.372 3.960 0.013 0.000 0.269 399 G HA3 0.404 4.372 3.960 0.013 0.000 0.269 399 G C -1.756 172.451 174.900 -1.155 0.000 1.291 399 G CA -0.490 44.102 45.100 -0.847 0.000 0.903 399 G HN 0.189 nan 8.290 nan 0.000 0.483 400 F N -0.223 119.528 119.950 -0.331 0.000 2.588 400 F HA 0.682 5.219 4.527 0.016 0.000 0.310 400 F C -0.031 175.697 175.800 -0.121 0.000 1.082 400 F CA -1.054 56.810 58.000 -0.225 0.000 0.929 400 F CB 2.077 40.972 39.000 -0.175 0.000 1.254 400 F HN 0.208 nan 8.300 nan 0.000 0.455 401 I N 2.639 123.286 120.570 0.129 0.000 2.325 401 I HA 0.478 4.656 4.170 0.013 0.000 0.291 401 I C -0.019 176.195 176.117 0.163 0.000 1.019 401 I CA -0.058 61.316 61.300 0.123 0.000 1.302 401 I CB 0.467 38.522 38.000 0.092 0.000 1.401 401 I HN 0.716 nan 8.210 nan 0.000 0.485 402 S N 3.019 118.813 115.700 0.157 0.000 2.615 402 S HA 0.573 5.051 4.470 0.013 0.000 0.269 402 S C 0.352 175.009 174.600 0.096 0.000 1.161 402 S CA -0.294 57.979 58.200 0.122 0.000 0.817 402 S CB 1.423 64.703 63.200 0.133 0.000 1.131 402 S HN 0.634 nan 8.310 nan 0.000 0.467 403 G N -0.064 108.770 108.800 0.057 0.000 2.777 403 G HA2 0.480 4.448 3.960 0.013 0.000 0.211 403 G HA3 0.480 4.448 3.960 0.013 0.000 0.211 403 G C 0.121 175.037 174.900 0.027 0.000 1.149 403 G CA 0.283 45.410 45.100 0.044 0.000 0.785 403 G HN 0.858 nan 8.290 nan 0.000 0.536 404 S N -1.689 114.012 115.700 0.001 0.000 2.656 404 S HA 0.455 4.933 4.470 0.013 0.000 0.273 404 S C -0.710 173.790 174.600 -0.167 0.000 1.168 404 S CA -0.901 57.266 58.200 -0.056 0.000 0.817 404 S CB 1.958 65.124 63.200 -0.057 0.000 1.146 404 S HN 0.299 nan 8.310 nan 0.000 0.475 405 R N 1.230 121.544 120.500 -0.311 0.000 2.484 405 R HA 0.216 4.565 4.340 0.013 0.000 0.293 405 R C 0.684 176.780 176.300 -0.340 0.000 1.023 405 R CA 0.277 55.981 56.100 -0.659 0.000 1.037 405 R CB 0.066 30.101 30.300 -0.441 0.000 0.951 405 R HN 0.589 nan 8.270 nan 0.000 0.418 406 V N 0.028 119.791 119.914 -0.252 0.000 3.612 406 V HA 0.246 4.374 4.120 0.013 0.000 0.268 406 V C 0.298 176.323 176.094 -0.115 0.000 1.365 406 V CA 0.203 62.394 62.300 -0.181 0.000 1.044 406 V CB 0.901 32.523 31.823 -0.334 0.000 0.820 406 V HN 0.508 nan 8.190 nan 0.000 0.444 407 S N 0.225 115.989 115.700 0.108 0.000 2.513 407 S HA 0.628 5.106 4.470 0.013 0.000 0.299 407 S C 0.396 175.155 174.600 0.265 0.000 1.087 407 S CA -0.662 57.669 58.200 0.218 0.000 1.012 407 S CB 1.754 65.228 63.200 0.457 0.000 1.044 407 S HN 0.200 nan 8.310 nan 0.000 0.485 408 M N 2.677 122.393 119.600 0.193 0.000 2.561 408 M HA 0.179 4.667 4.480 0.013 0.000 0.238 408 M C 0.067 176.471 176.300 0.174 0.000 1.131 408 M CA 0.542 55.934 55.300 0.153 0.000 1.046 408 M CB -0.941 31.713 32.600 0.091 0.000 1.532 408 M HN 0.505 nan 8.290 nan 0.000 0.497 409 K N 2.099 122.645 120.400 0.244 0.000 2.312 409 K HA 0.139 4.467 4.320 0.013 0.000 0.287 409 K C -1.541 175.140 176.600 0.134 0.000 1.062 409 K CA -1.295 55.078 56.287 0.144 0.000 0.934 409 K CB 0.988 33.539 32.500 0.085 0.000 1.027 409 K HN -0.056 nan 8.250 nan 0.000 0.478 410 P HA -0.075 nan 4.420 nan 0.000 0.237 410 P C 0.042 177.372 177.300 0.049 0.000 1.178 410 P CA 0.860 64.019 63.100 0.097 0.000 0.766 410 P CB 0.419 32.163 31.700 0.072 0.000 0.876 411 E N -0.636 119.512 120.200 -0.086 0.000 2.347 411 E HA 0.015 4.373 4.350 0.013 0.000 0.196 411 E C 0.387 176.888 176.600 -0.166 0.000 1.008 411 E CA 0.432 56.729 56.400 -0.173 0.000 0.852 411 E CB -0.508 28.994 29.700 -0.331 0.000 0.783 411 E HN 0.354 nan 8.360 nan 0.000 0.505 412 F N 0.500 120.464 119.950 0.023 0.000 2.384 412 F HA 0.287 4.823 4.527 0.016 0.000 0.338 412 F C 0.391 176.130 175.800 -0.100 0.000 1.103 412 F CA -1.094 56.857 58.000 -0.082 0.000 1.157 412 F CB 0.747 39.724 39.000 -0.037 0.000 1.167 412 F HN -0.208 nan 8.300 nan 0.000 0.529 413 L N 3.015 124.256 121.223 0.029 0.000 2.375 413 L HA 0.348 4.696 4.340 0.013 0.000 0.271 413 L C -0.830 175.945 176.870 -0.159 0.000 1.107 413 L CA -0.560 54.267 54.840 -0.022 0.000 0.806 413 L CB 0.817 42.830 42.059 -0.076 0.000 1.146 413 L HN 0.563 nan 8.230 nan 0.000 0.447 414 H N 2.548 121.711 119.070 0.156 0.000 2.539 414 H HA 0.557 5.120 4.556 0.012 0.000 0.332 414 H C -1.140 174.243 175.328 0.092 0.000 1.031 414 H CA -0.494 55.651 56.048 0.161 0.000 1.206 414 H CB 1.431 31.293 29.762 0.166 0.000 1.446 414 H HN 0.222 nan 8.280 nan 0.000 0.496 415 L N 2.887 124.203 121.223 0.155 0.000 2.341 415 L HA 0.473 4.821 4.340 0.013 0.000 0.278 415 L C -0.080 176.868 176.870 0.129 0.000 1.005 415 L CA -0.249 54.653 54.840 0.105 0.000 0.818 415 L CB 2.013 44.094 42.059 0.037 0.000 1.259 415 L HN 0.634 nan 8.230 nan 0.000 0.418 416 T N 4.490 119.117 114.554 0.121 0.000 2.833 416 T HA 0.522 4.881 4.350 0.013 0.000 0.297 416 T C -2.588 172.173 174.700 0.102 0.000 1.015 416 T CA -1.049 61.119 62.100 0.113 0.000 0.963 416 T CB 1.743 70.677 68.868 0.110 0.000 0.955 416 T HN 0.295 nan 8.240 nan 0.000 0.449 417 P HA 0.500 nan 4.420 nan 0.000 0.284 417 P C 0.442 177.800 177.300 0.097 0.000 1.292 417 P CA -0.215 62.938 63.100 0.089 0.000 0.800 417 P CB 0.591 32.336 31.700 0.076 0.000 1.188 418 G N -1.762 107.113 108.800 0.124 0.000 2.289 418 G HA2 -0.077 3.891 3.960 0.013 0.000 0.280 418 G HA3 -0.077 3.891 3.960 0.013 0.000 0.280 418 G C -0.540 174.559 174.900 0.332 0.000 1.089 418 G CA -0.200 44.992 45.100 0.153 0.000 0.939 418 G HN 0.468 nan 8.290 nan 0.000 0.499 419 V N 0.315 120.434 119.914 0.341 0.000 2.487 419 V HA 0.769 4.898 4.120 0.013 0.000 0.298 419 V C 0.152 176.296 176.094 0.084 0.000 1.028 419 V CA -0.522 61.913 62.300 0.226 0.000 0.860 419 V CB 1.890 33.796 31.823 0.139 0.000 0.991 419 V HN 0.557 nan 8.190 nan 0.000 0.427 420 Q N 2.285 122.134 119.800 0.082 0.000 2.462 420 Q HA 0.494 4.842 4.340 0.013 0.000 0.285 420 Q C 0.369 176.457 176.000 0.147 0.000 1.035 420 Q CA -0.869 54.955 55.803 0.035 0.000 0.799 420 Q CB 2.934 31.415 28.738 -0.428 0.000 1.452 420 Q HN 0.557 nan 8.270 nan 0.000 0.404 421 L N 0.196 121.497 121.223 0.131 0.000 2.083 421 L HA -0.095 4.253 4.340 0.013 0.000 0.209 421 L C 0.555 177.424 176.870 -0.002 0.000 1.083 421 L CA 1.305 56.130 54.840 -0.026 0.000 0.752 421 L CB -0.105 41.850 42.059 -0.174 0.000 0.899 421 L HN 0.506 nan 8.230 nan 0.000 0.433 422 E N 0.111 120.311 120.200 -0.000 0.000 2.248 422 E HA 0.423 4.781 4.350 0.013 0.000 0.272 422 E C -0.297 176.332 176.600 0.048 0.000 1.008 422 E CA -0.364 56.043 56.400 0.012 0.000 0.856 422 E CB 1.511 31.212 29.700 0.001 0.000 1.120 422 E HN 0.065 nan 8.360 nan 0.000 0.397 423 A N 0.966 123.823 122.820 0.060 0.000 2.483 423 A HA 0.532 4.860 4.320 0.013 0.000 0.238 423 A C 0.665 178.322 177.584 0.122 0.000 1.070 423 A CA 0.979 53.071 52.037 0.091 0.000 0.770 423 A CB 0.109 19.146 19.000 0.062 0.000 1.008 423 A HN 0.681 nan 8.150 nan 0.000 0.497 424 G N -0.482 108.424 108.800 0.176 0.000 2.356 424 G HA2 0.607 4.575 3.960 0.013 0.000 0.266 424 G HA3 0.607 4.575 3.960 0.013 0.000 0.266 424 G C -0.280 174.751 174.900 0.217 0.000 1.312 424 G CA 0.125 45.337 45.100 0.186 0.000 0.922 424 G HN 2.188 nan 8.290 nan 0.000 0.480 425 G N -0.975 107.938 108.800 0.189 0.000 2.619 425 G HA2 0.729 4.697 3.960 0.013 0.000 0.305 425 G HA3 0.729 4.697 3.960 0.013 0.000 0.305 425 G C -1.524 173.419 174.900 0.072 0.000 1.330 425 G CA 0.837 45.920 45.100 -0.029 0.000 0.789 425 G HN 1.345 nan 8.290 nan 0.000 0.487 426 D N -2.065 118.319 120.400 -0.028 0.000 2.616 426 D HA 0.309 4.957 4.640 0.013 0.000 0.260 426 D C 0.399 176.697 176.300 -0.003 0.000 1.158 426 D CA -0.715 53.304 54.000 0.031 0.000 1.085 426 D CB 0.691 41.517 40.800 0.043 0.000 1.222 426 D HN 0.347 nan 8.370 nan 0.000 0.626 427 N N -0.466 118.235 118.700 0.003 0.000 2.295 427 N HA 0.060 4.808 4.740 0.013 0.000 0.221 427 N C 0.019 175.519 175.510 -0.017 0.000 1.129 427 N CA -0.112 52.934 53.050 -0.007 0.000 0.836 427 N CB -0.087 38.401 38.487 0.000 0.000 1.040 427 N HN 0.430 nan 8.380 nan 0.000 0.494 428 L N -0.498 120.709 121.223 -0.026 0.000 3.288 428 L HA 0.411 4.759 4.340 0.013 0.000 0.293 428 L C 0.881 177.722 176.870 -0.048 0.000 1.294 428 L CA -0.161 54.659 54.840 -0.033 0.000 1.006 428 L CB 0.373 42.415 42.059 -0.029 0.000 1.407 428 L HN 0.285 nan 8.230 nan 0.000 0.592 429 G N -0.035 108.731 108.800 -0.057 0.000 2.176 429 G HA2 -0.328 3.640 3.960 0.013 0.000 0.253 429 G HA3 -0.328 3.640 3.960 0.013 0.000 0.253 429 G C 0.235 175.069 174.900 -0.110 0.000 0.979 429 G CA 0.151 45.208 45.100 -0.072 0.000 0.641 429 G HN 0.402 nan 8.290 nan 0.000 0.530 430 Q N 0.911 120.622 119.800 -0.149 0.000 2.352 430 Q HA 0.598 4.947 4.340 0.013 0.000 0.260 430 Q C 0.261 176.034 176.000 -0.378 0.000 0.976 430 Q CA 0.564 56.207 55.803 -0.266 0.000 0.881 430 Q CB 0.349 28.896 28.738 -0.318 0.000 1.235 430 Q HN 0.583 nan 8.270 nan 0.000 0.419 431 Q N 2.529 122.083 119.800 -0.410 0.000 2.375 431 Q HA 0.430 4.778 4.340 0.013 0.000 0.271 431 Q C -1.377 174.384 176.000 -0.398 0.000 1.074 431 Q CA -0.769 54.829 55.803 -0.341 0.000 0.808 431 Q CB 1.759 30.411 28.738 -0.144 0.000 1.327 431 Q HN 0.583 nan 8.270 nan 0.000 0.441 432 Y N 0.767 121.080 120.300 0.023 0.000 2.409 432 Y HA 0.447 5.006 4.550 0.015 0.000 0.339 432 Y C -0.236 175.686 175.900 0.037 0.000 1.033 432 Y CA -0.775 57.345 58.100 0.033 0.000 1.094 432 Y CB 1.707 40.192 38.460 0.040 0.000 1.210 432 Y HN 0.607 nan 8.280 nan 0.000 0.456 433 N N -0.551 118.284 118.700 0.225 0.000 2.380 433 N HA 0.570 5.318 4.740 0.013 0.000 0.290 433 N C -1.207 174.394 175.510 0.151 0.000 1.236 433 N CA -0.978 52.160 53.050 0.148 0.000 0.780 433 N CB 1.607 40.154 38.487 0.101 0.000 1.438 433 N HN 0.564 nan 8.380 nan 0.000 0.491 434 S N -0.141 115.626 115.700 0.111 0.000 2.617 434 S HA 0.377 4.855 4.470 0.013 0.000 0.269 434 S C -1.906 172.762 174.600 0.113 0.000 1.292 434 S CA -0.945 57.318 58.200 0.105 0.000 1.010 434 S CB 1.645 64.883 63.200 0.064 0.000 0.944 434 S HN 0.301 nan 8.310 nan 0.000 0.536 435 P HA -0.162 nan 4.420 nan 0.000 0.215 435 P C 1.693 179.052 177.300 0.097 0.000 1.153 435 P CA 1.283 64.463 63.100 0.133 0.000 0.853 435 P CB 0.000 31.792 31.700 0.153 0.000 0.788 436 Q N -0.240 119.602 119.800 0.069 0.000 2.096 436 Q HA -0.265 4.083 4.340 0.013 0.000 0.204 436 Q C 2.207 178.235 176.000 0.045 0.000 0.982 436 Q CA 1.724 57.557 55.803 0.050 0.000 0.850 436 Q CB -0.303 28.453 28.738 0.030 0.000 0.901 436 Q HN 0.069 nan 8.270 nan 0.000 0.422 437 E N -0.172 120.057 120.200 0.049 0.000 2.051 437 E HA -0.171 4.188 4.350 0.013 0.000 0.192 437 E C 1.885 178.513 176.600 0.046 0.000 0.991 437 E CA 1.892 58.318 56.400 0.042 0.000 0.799 437 E CB -0.228 29.500 29.700 0.046 0.000 0.748 437 E HN 0.361 nan 8.360 nan 0.000 0.449 438 V N -1.183 118.770 119.914 0.065 0.000 2.488 438 V HA -0.045 4.084 4.120 0.013 0.000 0.246 438 V C 2.098 178.234 176.094 0.070 0.000 1.046 438 V CA 1.145 63.485 62.300 0.067 0.000 1.053 438 V CB -0.339 31.535 31.823 0.085 0.000 0.679 438 V HN 0.182 nan 8.190 nan 0.000 0.458 439 I N 1.838 122.460 120.570 0.086 0.000 2.339 439 I HA 0.147 4.326 4.170 0.013 0.000 0.245 439 I C 2.717 178.873 176.117 0.065 0.000 1.096 439 I CA 1.702 63.063 61.300 0.102 0.000 1.408 439 I CB -1.847 36.236 38.000 0.139 0.000 1.092 439 I HN 0.413 nan 8.210 nan 0.000 0.423 440 G N 1.358 110.185 108.800 0.045 0.000 2.424 440 G HA2 -0.147 3.821 3.960 0.013 0.000 0.214 440 G HA3 -0.147 3.821 3.960 0.013 0.000 0.214 440 G C 1.653 176.554 174.900 0.003 0.000 1.202 440 G CA 0.348 45.456 45.100 0.014 0.000 0.793 440 G HN 0.196 nan 8.290 nan 0.000 0.534 441 K N 0.312 120.717 120.400 0.008 0.000 2.211 441 K HA 0.172 4.500 4.320 0.013 0.000 0.201 441 K C 2.277 178.873 176.600 -0.005 0.000 1.052 441 K CA 0.331 56.618 56.287 -0.001 0.000 0.973 441 K CB -0.040 32.462 32.500 0.003 0.000 0.766 441 K HN 0.209 nan 8.250 nan 0.000 0.466 442 R N -0.243 120.257 120.500 0.001 0.000 2.312 442 R HA 0.104 4.452 4.340 0.013 0.000 0.205 442 R C 0.607 176.886 176.300 -0.035 0.000 0.904 442 R CA 0.572 56.664 56.100 -0.014 0.000 1.052 442 R CB 0.425 30.724 30.300 -0.002 0.000 1.014 442 R HN 0.347 nan 8.270 nan 0.000 0.503 443 G N 1.061 109.851 108.800 -0.016 0.000 2.143 443 G HA2 -0.296 3.673 3.960 0.013 0.000 0.249 443 G HA3 -0.296 3.673 3.960 0.013 0.000 0.249 443 G C 0.141 175.033 174.900 -0.013 0.000 0.981 443 G CA 0.469 45.555 45.100 -0.024 0.000 0.665 443 G HN 0.342 nan 8.290 nan 0.000 0.528 444 S N -0.898 114.819 115.700 0.029 0.000 2.624 444 S HA 0.506 4.984 4.470 0.013 0.000 0.263 444 S C 1.192 175.906 174.600 0.190 0.000 1.287 444 S CA 0.338 58.596 58.200 0.096 0.000 0.990 444 S CB 0.733 63.999 63.200 0.111 0.000 0.950 444 S HN 0.210 nan 8.310 nan 0.000 0.561 445 D N 0.627 121.177 120.400 0.250 0.000 2.338 445 D HA 0.298 4.946 4.640 0.013 0.000 0.224 445 D C 0.022 176.428 176.300 0.177 0.000 0.967 445 D CA 0.797 54.967 54.000 0.284 0.000 0.896 445 D CB 0.288 41.249 40.800 0.269 0.000 1.028 445 D HN 0.396 nan 8.370 nan 0.000 0.493 446 I N 1.609 122.250 120.570 0.118 0.000 2.582 446 I HA 0.273 4.451 4.170 0.013 0.000 0.292 446 I C -0.420 175.756 176.117 0.099 0.000 1.066 446 I CA -1.048 60.294 61.300 0.071 0.000 1.053 446 I CB 2.852 40.856 38.000 0.007 0.000 1.241 446 I HN -0.169 nan 8.210 nan 0.000 0.421 447 I N 3.836 124.467 120.570 0.101 0.000 2.385 447 I HA 0.579 4.757 4.170 0.013 0.000 0.294 447 I C -0.844 175.308 176.117 0.060 0.000 0.988 447 I CA -0.474 60.884 61.300 0.096 0.000 1.265 447 I CB 1.427 39.502 38.000 0.124 0.000 1.388 447 I HN 0.383 nan 8.210 nan 0.000 0.480 448 I N 6.416 127.018 120.570 0.053 0.000 2.330 448 I HA 0.410 4.588 4.170 0.013 0.000 0.289 448 I C -0.664 175.435 176.117 -0.030 0.000 1.001 448 I CA -0.716 60.597 61.300 0.022 0.000 1.193 448 I CB 1.723 39.758 38.000 0.059 0.000 1.345 448 I HN 0.384 nan 8.210 nan 0.000 0.461 449 V N 5.741 125.588 119.914 -0.111 0.000 2.531 449 V HA 0.604 4.732 4.120 0.013 0.000 0.301 449 V C 0.525 176.504 176.094 -0.192 0.000 1.034 449 V CA -0.308 61.855 62.300 -0.227 0.000 0.865 449 V CB 1.378 32.890 31.823 -0.518 0.000 0.995 449 V HN 0.920 nan 8.190 nan 0.000 0.424 450 G N 3.130 111.844 108.800 -0.144 0.000 2.583 450 G HA2 0.129 4.097 3.960 0.013 0.000 0.214 450 G HA3 0.129 4.097 3.960 0.013 0.000 0.214 450 G C 1.039 175.872 174.900 -0.110 0.000 2.072 450 G CA -0.191 44.850 45.100 -0.097 0.000 0.745 450 G HN 0.535 nan 8.290 nan 0.000 0.762 451 R N 0.412 120.872 120.500 -0.066 0.000 2.127 451 R HA -0.038 4.310 4.340 0.013 0.000 0.238 451 R C 2.633 178.869 176.300 -0.106 0.000 1.134 451 R CA 1.088 57.151 56.100 -0.061 0.000 0.975 451 R CB -0.517 29.777 30.300 -0.010 0.000 0.865 451 R HN 0.403 nan 8.270 nan 0.000 0.447 452 G N 0.793 109.476 108.800 -0.195 0.000 2.475 452 G HA2 -0.247 3.722 3.960 0.013 0.000 0.220 452 G HA3 -0.247 3.722 3.960 0.013 0.000 0.220 452 G C 1.342 176.194 174.900 -0.080 0.000 1.125 452 G CA 0.916 45.908 45.100 -0.179 0.000 0.755 452 G HN 0.237 nan 8.290 nan 0.000 0.565 453 I N -0.058 120.414 120.570 -0.164 0.000 2.685 453 I HA 0.104 4.282 4.170 0.013 0.000 0.251 453 I C 2.308 178.397 176.117 -0.046 0.000 1.102 453 I CA -0.078 61.180 61.300 -0.070 0.000 1.442 453 I CB 0.024 37.951 38.000 -0.122 0.000 1.194 453 I HN -0.029 nan 8.210 nan 0.000 0.448 454 I N 0.621 121.153 120.570 -0.064 0.000 2.286 454 I HA -0.194 3.984 4.170 0.013 0.000 0.248 454 I C 2.304 178.404 176.117 -0.028 0.000 1.115 454 I CA 1.543 62.816 61.300 -0.045 0.000 1.392 454 I CB -1.109 36.863 38.000 -0.048 0.000 1.065 454 I HN 0.131 nan 8.210 nan 0.000 0.418 455 S N 0.657 116.342 115.700 -0.025 0.000 2.562 455 S HA 0.206 4.684 4.470 0.013 0.000 0.221 455 S C 1.162 175.759 174.600 -0.006 0.000 0.975 455 S CA 0.083 58.274 58.200 -0.014 0.000 0.918 455 S CB -0.211 62.982 63.200 -0.012 0.000 0.772 455 S HN 0.441 nan 8.310 nan 0.000 0.531 456 A N 1.135 123.954 122.820 -0.001 0.000 2.425 456 A HA 0.653 4.981 4.320 0.013 0.000 0.242 456 A C 1.567 179.152 177.584 0.002 0.000 1.077 456 A CA 0.260 52.301 52.037 0.008 0.000 0.781 456 A CB -0.040 18.974 19.000 0.025 0.000 1.020 456 A HN 0.329 nan 8.150 nan 0.000 0.494 457 A N 0.598 123.419 122.820 0.003 0.000 1.877 457 A HA -0.022 4.306 4.320 0.013 0.000 0.216 457 A C 0.994 178.577 177.584 -0.001 0.000 1.186 457 A CA 1.927 53.964 52.037 -0.000 0.000 0.620 457 A CB -0.241 18.759 19.000 -0.000 0.000 0.822 457 A HN 0.787 nan 8.150 nan 0.000 0.443 458 D N -1.541 118.860 120.400 0.002 0.000 2.472 458 D HA 0.452 5.100 4.640 0.013 0.000 0.234 458 D C 0.789 177.091 176.300 0.004 0.000 1.088 458 D CA -0.431 53.569 54.000 0.001 0.000 0.882 458 D CB 0.789 41.589 40.800 0.001 0.000 1.037 458 D HN 0.004 nan 8.370 nan 0.000 0.520 459 R N 2.217 122.715 120.500 -0.003 0.000 2.148 459 R HA 0.114 4.462 4.340 0.013 0.000 0.223 459 R C 1.912 178.209 176.300 -0.006 0.000 1.088 459 R CA 0.720 56.816 56.100 -0.006 0.000 0.985 459 R CB -0.183 30.104 30.300 -0.022 0.000 0.880 459 R HN 0.465 nan 8.270 nan 0.000 0.451 460 L N 0.097 121.314 121.223 -0.011 0.000 1.994 460 L HA -0.185 4.164 4.340 0.013 0.000 0.208 460 L C 2.478 179.348 176.870 0.000 0.000 1.071 460 L CA 1.778 56.610 54.840 -0.013 0.000 0.745 460 L CB -0.483 41.567 42.059 -0.015 0.000 0.892 460 L HN 0.295 nan 8.230 nan 0.000 0.431 461 E N 0.320 120.523 120.200 0.005 0.000 2.106 461 E HA -0.213 4.145 4.350 0.013 0.000 0.192 461 E C 2.211 178.826 176.600 0.024 0.000 0.984 461 E CA 1.050 57.455 56.400 0.008 0.000 0.806 461 E CB 0.025 29.726 29.700 0.002 0.000 0.750 461 E HN 0.432 nan 8.360 nan 0.000 0.458 462 A N 1.402 124.248 122.820 0.044 0.000 1.877 462 A HA -0.105 4.223 4.320 0.013 0.000 0.216 462 A C 2.438 180.130 177.584 0.180 0.000 1.186 462 A CA 1.848 53.948 52.037 0.105 0.000 0.620 462 A CB -0.861 18.215 19.000 0.127 0.000 0.822 462 A HN 0.420 nan 8.150 nan 0.000 0.443 463 A N -0.560 122.324 122.820 0.107 0.000 1.940 463 A HA -0.164 4.164 4.320 0.013 0.000 0.219 463 A C 1.946 179.589 177.584 0.098 0.000 1.176 463 A CA 1.720 53.815 52.037 0.098 0.000 0.631 463 A CB -0.421 18.581 19.000 0.004 0.000 0.814 463 A HN 0.480 nan 8.150 nan 0.000 0.446 464 E N -0.330 119.902 120.200 0.053 0.000 2.106 464 E HA -0.158 4.200 4.350 0.013 0.000 0.192 464 E C 2.084 178.705 176.600 0.036 0.000 0.984 464 E CA 1.216 57.636 56.400 0.034 0.000 0.806 464 E CB -0.389 29.317 29.700 0.011 0.000 0.750 464 E HN 0.733 nan 8.360 nan 0.000 0.458 465 M N -0.548 119.059 119.600 0.012 0.000 2.117 465 M HA -0.180 4.308 4.480 0.013 0.000 0.262 465 M C 2.102 178.341 176.300 -0.102 0.000 1.065 465 M CA 1.452 56.710 55.300 -0.070 0.000 1.114 465 M CB -0.450 32.057 32.600 -0.155 0.000 1.361 465 M HN 0.100 nan 8.290 nan 0.000 0.408 466 Y N -0.225 120.086 120.300 0.019 0.000 2.220 466 Y HA -0.134 4.424 4.550 0.013 0.000 0.291 466 Y C 2.657 178.595 175.900 0.064 0.000 1.129 466 Y CA 1.473 59.592 58.100 0.032 0.000 1.161 466 Y CB -0.453 38.014 38.460 0.012 0.000 0.997 466 Y HN 0.168 nan 8.280 nan 0.000 0.522 467 R N 0.887 121.501 120.500 0.190 0.000 2.073 467 R HA -0.183 4.165 4.340 0.013 0.000 0.234 467 R C 1.968 178.388 176.300 0.199 0.000 1.134 467 R CA 1.853 58.050 56.100 0.163 0.000 0.952 467 R CB -0.136 30.213 30.300 0.080 0.000 0.850 467 R HN 0.250 nan 8.270 nan 0.000 0.433 468 K N -0.107 120.378 120.400 0.141 0.000 2.097 468 K HA -0.081 4.247 4.320 0.013 0.000 0.206 468 K C 2.106 178.813 176.600 0.178 0.000 1.049 468 K CA 1.273 57.658 56.287 0.164 0.000 0.933 468 K CB -0.113 32.440 32.500 0.089 0.000 0.717 468 K HN 0.239 nan 8.250 nan 0.000 0.442 469 A N 1.624 124.512 122.820 0.114 0.000 1.858 469 A HA -0.131 4.197 4.320 0.013 0.000 0.216 469 A C 2.401 180.079 177.584 0.156 0.000 1.190 469 A CA 1.933 54.025 52.037 0.092 0.000 0.617 469 A CB -0.782 18.224 19.000 0.010 0.000 0.827 469 A HN 0.326 nan 8.150 nan 0.000 0.443 470 A N -1.741 121.207 122.820 0.214 0.000 1.930 470 A HA -0.156 4.172 4.320 0.013 0.000 0.217 470 A C 2.131 179.906 177.584 0.317 0.000 1.175 470 A CA 1.286 53.471 52.037 0.246 0.000 0.627 470 A CB -0.816 18.338 19.000 0.256 0.000 0.815 470 A HN 0.843 nan 8.150 nan 0.000 0.443 471 W N 0.727 122.135 121.300 0.179 0.000 2.381 471 W HA -0.146 4.523 4.660 0.014 0.000 0.301 471 W C 1.906 178.564 176.519 0.233 0.000 1.205 471 W CA 2.008 59.501 57.345 0.245 0.000 1.285 471 W CB -0.033 29.541 29.460 0.190 0.000 1.133 471 W HN 0.493 nan 8.180 nan 0.000 0.521 472 E N 0.901 121.230 120.200 0.216 0.000 2.106 472 E HA -0.131 4.227 4.350 0.013 0.000 0.192 472 E C 2.166 178.755 176.600 -0.019 0.000 0.984 472 E CA 2.087 58.526 56.400 0.065 0.000 0.806 472 E CB -0.658 29.100 29.700 0.095 0.000 0.750 472 E HN 0.116 nan 8.360 nan 0.000 0.458 473 A N -0.109 122.733 122.820 0.038 0.000 1.902 473 A HA -0.192 4.137 4.320 0.013 0.000 0.217 473 A C 2.248 179.818 177.584 -0.023 0.000 1.181 473 A CA 1.669 53.718 52.037 0.019 0.000 0.623 473 A CB -1.096 17.945 19.000 0.067 0.000 0.818 473 A HN 0.568 nan 8.150 nan 0.000 0.443 474 Y N 0.589 120.790 120.300 -0.166 0.000 2.145 474 Y HA -0.153 4.405 4.550 0.013 0.000 0.286 474 Y C 1.879 177.539 175.900 -0.399 0.000 1.145 474 Y CA 1.756 59.676 58.100 -0.300 0.000 1.148 474 Y CB -0.484 37.739 38.460 -0.394 0.000 0.981 474 Y HN 0.188 nan 8.280 nan 0.000 0.507 475 L N -0.404 120.373 121.223 -0.744 0.000 2.081 475 L HA -0.276 4.072 4.340 0.013 0.000 0.212 475 L C 2.526 179.131 176.870 -0.442 0.000 1.080 475 L CA 1.740 56.153 54.840 -0.711 0.000 0.754 475 L CB -0.773 41.031 42.059 -0.426 0.000 0.893 475 L HN 0.230 nan 8.230 nan 0.000 0.433 476 S N -0.838 114.693 115.700 -0.281 0.000 2.383 476 S HA -0.166 4.312 4.470 0.013 0.000 0.227 476 S C 2.044 176.532 174.600 -0.187 0.000 1.026 476 S CA 0.971 59.062 58.200 -0.182 0.000 0.981 476 S CB -0.223 62.912 63.200 -0.108 0.000 0.818 476 S HN 0.338 nan 8.310 nan 0.000 0.472 477 R N 0.439 120.813 120.500 -0.210 0.000 2.115 477 R HA 0.004 4.352 4.340 0.013 0.000 0.230 477 R C 2.084 178.252 176.300 -0.220 0.000 1.111 477 R CA 0.897 56.893 56.100 -0.173 0.000 0.976 477 R CB -0.256 29.964 30.300 -0.132 0.000 0.870 477 R HN 0.283 nan 8.270 nan 0.000 0.445 478 L N 0.131 121.139 121.223 -0.358 0.000 2.240 478 L HA 0.177 4.525 4.340 0.013 0.000 0.211 478 L C 0.807 177.529 176.870 -0.247 0.000 1.106 478 L CA 1.561 56.181 54.840 -0.366 0.000 0.793 478 L CB -0.328 41.347 42.059 -0.639 0.000 0.927 478 L HN 0.430 nan 8.230 nan 0.000 0.446 479 G N 0.000 108.668 108.800 -0.221 0.000 5.446 479 G HA2 0.000 3.968 3.960 0.013 0.000 0.244 479 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 479 G CA 0.000 45.012 45.100 -0.147 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925