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 2v30_1_B DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRL 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 0.000 176.285 176.300 -0.025 0.000 1.140 223 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 223 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 224 E N 1.801 121.976 120.200 -0.042 0.000 2.415 224 E HA 0.339 4.689 4.350 0.000 0.000 0.260 224 E C -1.318 175.252 176.600 -0.050 0.000 1.016 224 E CA 0.160 56.532 56.400 -0.047 0.000 0.924 224 E CB 0.354 30.002 29.700 -0.086 0.000 0.961 224 E HN 0.553 nan 8.360 nan 0.000 0.459 225 L N 3.618 124.833 121.223 -0.013 0.000 2.417 225 L HA 0.185 4.525 4.340 0.000 0.000 0.268 225 L C 0.848 177.708 176.870 -0.017 0.000 1.158 225 L CA -0.516 54.324 54.840 0.000 0.000 0.819 225 L CB 0.860 42.944 42.059 0.041 0.000 1.112 225 L HN 0.634 nan 8.230 nan 0.000 0.458 226 S N 0.831 116.527 115.700 -0.008 0.000 2.624 226 S HA 0.236 4.706 4.470 0.000 0.000 0.263 226 S C 0.914 175.568 174.600 0.091 0.000 1.287 226 S CA -0.522 57.683 58.200 0.008 0.000 0.990 226 S CB 0.590 63.822 63.200 0.053 0.000 0.950 226 S HN 0.375 nan 8.310 nan 0.000 0.561 227 F N 1.127 121.202 119.950 0.210 0.000 2.186 227 F HA 0.153 4.680 4.527 0.000 0.000 0.299 227 F C 2.724 178.583 175.800 0.097 0.000 1.090 227 F CA 0.974 59.030 58.000 0.094 0.000 1.307 227 F CB -1.502 37.507 39.000 0.016 0.000 1.019 227 F HN 0.790 nan 8.300 nan 0.000 0.489 228 G N -0.393 108.584 108.800 0.294 0.000 2.440 228 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 228 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 228 G C 1.929 176.910 174.900 0.135 0.000 1.154 228 G CA 0.980 46.195 45.100 0.191 0.000 0.767 228 G HN 0.461 nan 8.290 nan 0.000 0.552 229 A N 0.828 123.721 122.820 0.122 0.000 1.902 229 A HA 0.008 4.328 4.320 0.000 0.000 0.217 229 A C 2.447 180.083 177.584 0.086 0.000 1.181 229 A CA 1.639 53.727 52.037 0.085 0.000 0.623 229 A CB -0.385 18.653 19.000 0.065 0.000 0.818 229 A HN 0.356 nan 8.150 nan 0.000 0.443 230 R N -0.434 120.137 120.500 0.119 0.000 2.096 230 R HA -0.061 4.279 4.340 0.000 0.000 0.235 230 R C 2.367 178.716 176.300 0.082 0.000 1.127 230 R CA 1.107 57.272 56.100 0.110 0.000 0.968 230 R CB -0.502 29.898 30.300 0.167 0.000 0.861 230 R HN 0.501 nan 8.270 nan 0.000 0.440 231 A N 1.210 124.088 122.820 0.096 0.000 2.084 231 A HA -0.163 4.157 4.320 0.000 0.000 0.221 231 A C 1.303 178.911 177.584 0.040 0.000 1.161 231 A CA 1.432 53.507 52.037 0.064 0.000 0.653 231 A CB -0.084 18.961 19.000 0.075 0.000 0.802 231 A HN 0.165 nan 8.150 nan 0.000 0.457 232 E N -0.596 119.630 120.200 0.042 0.000 2.465 232 E HA 0.249 4.599 4.350 0.000 0.000 0.195 232 E C -0.164 176.446 176.600 0.016 0.000 1.028 232 E CA -0.223 56.193 56.400 0.026 0.000 0.899 232 E CB -0.105 29.614 29.700 0.031 0.000 1.032 232 E HN 0.583 nan 8.360 nan 0.000 0.468 233 L N 2.030 123.262 121.223 0.015 0.000 2.456 233 L HA 0.024 4.364 4.340 0.000 0.000 0.272 233 L C -1.107 175.757 176.870 -0.009 0.000 1.189 233 L CA -1.224 53.618 54.840 0.004 0.000 0.846 233 L CB 0.212 42.271 42.059 0.001 0.000 1.111 233 L HN -0.147 nan 8.230 nan 0.000 0.475 234 P HA -0.212 nan 4.420 nan 0.000 0.215 234 P C 0.604 177.888 177.300 -0.027 0.000 1.163 234 P CA 1.608 64.700 63.100 -0.015 0.000 0.894 234 P CB 0.050 31.745 31.700 -0.009 0.000 0.791 235 R N -1.541 118.938 120.500 -0.035 0.000 2.568 235 R HA 0.290 4.630 4.340 0.000 0.000 0.288 235 R C 0.329 176.583 176.300 -0.078 0.000 1.077 235 R CA -0.479 55.591 56.100 -0.051 0.000 1.102 235 R CB -0.928 29.344 30.300 -0.047 0.000 1.278 235 R HN 0.064 nan 8.270 nan 0.000 0.560 236 I N 1.738 122.270 120.570 -0.064 0.000 2.754 236 I HA -0.029 4.142 4.170 0.000 0.000 0.285 236 I C 0.218 176.312 176.117 -0.037 0.000 1.166 236 I CA -0.395 60.868 61.300 -0.061 0.000 1.417 236 I CB 0.435 38.417 38.000 -0.030 0.000 1.382 236 I HN 0.275 nan 8.210 nan 0.000 0.588 237 H N 8.344 127.351 119.070 -0.105 0.000 2.582 237 H HA 0.234 4.790 4.556 0.000 0.000 0.345 237 H C -1.981 173.322 175.328 -0.042 0.000 1.104 237 H CA -1.684 54.324 56.048 -0.067 0.000 1.390 237 H CB 1.495 31.209 29.762 -0.080 0.000 1.461 237 H HN 0.430 nan 8.280 nan 0.000 0.551 238 P HA -0.180 nan 4.420 nan 0.000 0.216 238 P C 1.663 179.028 177.300 0.109 0.000 1.150 238 P CA 0.836 63.907 63.100 -0.050 0.000 0.843 238 P CB 0.350 31.969 31.700 -0.136 0.000 0.787 239 V N 0.106 120.227 119.914 0.345 0.000 2.358 239 V HA -0.238 3.883 4.120 0.000 0.000 0.246 239 V C 2.505 178.647 176.094 0.080 0.000 1.047 239 V CA 2.178 64.592 62.300 0.190 0.000 1.035 239 V CB -1.743 30.158 31.823 0.130 0.000 0.658 239 V HN 0.105 nan 8.190 nan 0.000 0.452 240 A N -0.627 122.246 122.820 0.087 0.000 1.883 240 A HA -0.256 4.064 4.320 0.000 0.000 0.217 240 A C 2.563 180.152 177.584 0.008 0.000 1.186 240 A CA 2.340 54.378 52.037 0.001 0.000 0.624 240 A CB -0.882 18.111 19.000 -0.012 0.000 0.822 240 A HN 0.471 nan 8.150 nan 0.000 0.444 241 S N -0.530 115.188 115.700 0.030 0.000 2.353 241 S HA -0.242 4.228 4.470 0.000 0.000 0.222 241 S C 2.148 176.759 174.600 0.018 0.000 1.035 241 S CA 2.064 60.277 58.200 0.021 0.000 1.025 241 S CB -0.353 62.855 63.200 0.013 0.000 0.902 241 S HN 0.615 nan 8.310 nan 0.000 0.440 242 K N 0.049 120.461 120.400 0.019 0.000 2.044 242 K HA -0.167 4.153 4.320 0.000 0.000 0.210 242 K C 2.159 178.762 176.600 0.006 0.000 1.049 242 K CA 1.740 58.035 56.287 0.014 0.000 0.927 242 K CB -0.432 32.080 32.500 0.019 0.000 0.713 242 K HN 0.363 nan 8.250 nan 0.000 0.443 243 L N 1.490 122.709 121.223 -0.008 0.000 2.012 243 L HA -0.151 4.189 4.340 0.000 0.000 0.210 243 L C 2.025 178.858 176.870 -0.062 0.000 1.073 243 L CA 1.607 56.426 54.840 -0.035 0.000 0.748 243 L CB -0.500 41.521 42.059 -0.064 0.000 0.891 243 L HN 0.255 nan 8.230 nan 0.000 0.431 244 L N -0.984 120.205 121.223 -0.056 0.000 2.093 244 L HA -0.179 4.162 4.340 0.000 0.000 0.208 244 L C 2.760 179.655 176.870 0.041 0.000 1.085 244 L CA 1.177 55.987 54.840 -0.050 0.000 0.755 244 L CB -0.464 41.613 42.059 0.030 0.000 0.904 244 L HN 0.228 nan 8.230 nan 0.000 0.435 245 R N 0.102 120.630 120.500 0.045 0.000 2.073 245 R HA -0.183 4.158 4.340 0.000 0.000 0.234 245 R C 2.238 178.570 176.300 0.053 0.000 1.134 245 R CA 1.752 57.889 56.100 0.062 0.000 0.952 245 R CB -0.588 29.738 30.300 0.044 0.000 0.850 245 R HN 0.315 nan 8.270 nan 0.000 0.433 246 L N -1.753 119.485 121.223 0.025 0.000 2.217 246 L HA 0.038 4.378 4.340 0.000 0.000 0.211 246 L C 2.078 178.952 176.870 0.005 0.000 1.107 246 L CA 1.477 56.328 54.840 0.018 0.000 0.783 246 L CB -0.553 41.518 42.059 0.020 0.000 0.919 246 L HN 0.012 nan 8.230 nan 0.000 0.442 247 M N -0.418 119.176 119.600 -0.009 0.000 2.086 247 M HA -0.196 4.284 4.480 0.000 0.000 0.261 247 M C 2.488 178.862 176.300 0.123 0.000 1.067 247 M CA 2.020 57.314 55.300 -0.011 0.000 1.116 247 M CB -0.342 32.145 32.600 -0.188 0.000 1.348 247 M HN 0.384 nan 8.290 nan 0.000 0.407 248 Q N 0.789 120.738 119.800 0.248 0.000 2.020 248 Q HA -0.199 4.142 4.340 0.000 0.000 0.202 248 Q C 1.904 178.002 176.000 0.163 0.000 0.982 248 Q CA 1.964 57.989 55.803 0.370 0.000 0.838 248 Q CB -0.205 28.730 28.738 0.328 0.000 0.899 248 Q HN 0.359 nan 8.270 nan 0.000 0.423 249 K N -0.086 120.366 120.400 0.087 0.000 2.032 249 K HA -0.194 4.127 4.320 0.000 0.000 0.209 249 K C 1.447 178.024 176.600 -0.038 0.000 1.048 249 K CA 1.737 58.043 56.287 0.032 0.000 0.927 249 K CB -0.023 32.495 32.500 0.030 0.000 0.712 249 K HN 0.073 nan 8.250 nan 0.000 0.441 250 K N 0.289 120.637 120.400 -0.086 0.000 2.393 250 K HA 0.038 4.359 4.320 0.000 0.000 0.193 250 K C -0.513 175.873 176.600 -0.357 0.000 1.026 250 K CA 0.301 56.497 56.287 -0.152 0.000 1.064 250 K CB 0.464 32.909 32.500 -0.092 0.000 0.833 250 K HN 0.203 nan 8.250 nan 0.000 0.521 251 E N 1.036 120.855 120.200 -0.636 0.000 2.297 251 E HA -0.199 4.152 4.350 0.000 0.000 0.228 251 E C -0.688 175.167 176.600 -1.241 0.000 1.213 251 E CA 0.539 55.957 56.400 -1.637 0.000 0.712 251 E CB -1.354 27.583 29.700 -1.272 0.000 1.202 251 E HN 0.151 nan 8.360 nan 0.000 0.376 252 T N 0.635 114.819 114.554 -0.616 0.000 2.921 252 T HA 0.418 4.768 4.350 0.000 0.000 0.297 252 T C -0.567 174.201 174.700 0.113 0.000 1.013 252 T CA -0.664 61.358 62.100 -0.129 0.000 0.990 252 T CB 0.796 69.609 68.868 -0.091 0.000 1.023 252 T HN 0.257 nan 8.240 nan 0.000 0.447 253 N N 4.701 123.566 118.700 0.277 0.000 2.541 253 N HA 0.214 4.954 4.740 0.000 0.000 0.297 253 N C -0.797 174.781 175.510 0.113 0.000 1.503 253 N CA -0.529 52.611 53.050 0.151 0.000 0.919 253 N CB 0.261 38.868 38.487 0.200 0.000 1.305 253 N HN 0.383 nan 8.380 nan 0.000 0.501 254 L N 0.527 121.800 121.223 0.083 0.000 2.296 254 L HA 0.545 4.885 4.340 0.000 0.000 0.286 254 L C -0.917 175.957 176.870 0.007 0.000 1.023 254 L CA -1.027 53.848 54.840 0.059 0.000 0.812 254 L CB 1.326 43.422 42.059 0.061 0.000 1.223 254 L HN 0.309 nan 8.230 nan 0.000 0.421 255 C N 6.685 125.987 119.300 0.003 0.000 2.281 255 C HA 0.574 5.035 4.460 0.000 0.000 0.323 255 C C -0.198 174.759 174.990 -0.054 0.000 1.270 255 C CA -1.022 57.990 59.018 -0.010 0.000 1.559 255 C CB -0.033 27.736 27.740 0.048 0.000 2.239 255 C HN 0.869 nan 8.230 nan 0.000 0.488 256 L N 5.954 127.113 121.223 -0.106 0.000 2.360 256 L HA 0.351 4.691 4.340 0.000 0.000 0.276 256 L C 0.570 177.367 176.870 -0.120 0.000 1.121 256 L CA 0.940 55.699 54.840 -0.135 0.000 0.845 256 L CB 1.196 43.145 42.059 -0.182 0.000 1.143 256 L HN 0.766 nan 8.230 nan 0.000 0.452 257 S N 4.630 120.262 115.700 -0.112 0.000 2.485 257 S HA 0.542 5.012 4.470 0.000 0.000 0.312 257 S C 0.418 174.959 174.600 -0.099 0.000 1.102 257 S CA -0.397 57.735 58.200 -0.113 0.000 1.066 257 S CB -0.129 63.023 63.200 -0.080 0.000 1.102 257 S HN 0.842 nan 8.310 nan 0.000 0.519 258 A N 4.586 127.340 122.820 -0.110 0.000 3.091 258 A HA 0.259 4.579 4.320 0.000 0.000 0.264 258 A C -0.136 177.421 177.584 -0.046 0.000 1.673 258 A CA -0.505 51.483 52.037 -0.082 0.000 1.362 258 A CB -0.261 18.687 19.000 -0.087 0.000 1.137 258 A HN 0.693 nan 8.150 nan 0.000 0.617 259 D N 1.862 122.249 120.400 -0.022 0.000 2.558 259 D HA 0.312 4.952 4.640 0.000 0.000 0.221 259 D C 0.185 176.489 176.300 0.006 0.000 1.143 259 D CA 0.399 54.412 54.000 0.022 0.000 1.010 259 D CB 0.585 41.414 40.800 0.048 0.000 1.068 259 D HN 0.372 nan 8.370 nan 0.000 0.511 260 V N -1.415 118.500 119.914 0.002 0.000 3.074 260 V HA 0.582 4.702 4.120 0.000 0.000 0.314 260 V C 1.012 177.110 176.094 0.006 0.000 1.117 260 V CA -0.842 61.457 62.300 -0.001 0.000 1.014 260 V CB 1.939 33.756 31.823 -0.010 0.000 1.057 260 V HN 0.155 nan 8.190 nan 0.000 0.438 261 S N 1.689 117.393 115.700 0.007 0.000 2.517 261 S HA 0.412 4.882 4.470 0.000 0.000 0.214 261 S C 0.315 174.928 174.600 0.021 0.000 0.991 261 S CA -0.070 58.139 58.200 0.015 0.000 0.906 261 S CB -0.438 62.770 63.200 0.012 0.000 0.789 261 S HN 0.626 nan 8.310 nan 0.000 0.513 262 L N 1.230 122.461 121.223 0.012 0.000 2.341 262 L HA 0.648 4.988 4.340 0.000 0.000 0.278 262 L C 1.356 178.226 176.870 0.001 0.000 1.005 262 L CA -0.607 54.239 54.840 0.010 0.000 0.818 262 L CB 1.560 43.621 42.059 0.004 0.000 1.259 262 L HN 0.139 nan 8.230 nan 0.000 0.418 263 A N 3.144 125.962 122.820 -0.003 0.000 1.917 263 A HA -0.224 4.096 4.320 0.000 0.000 0.219 263 A C 2.264 179.832 177.584 -0.026 0.000 1.182 263 A CA 2.027 54.050 52.037 -0.024 0.000 0.633 263 A CB -0.470 18.502 19.000 -0.047 0.000 0.819 263 A HN 0.918 nan 8.150 nan 0.000 0.448 264 R N -0.192 120.297 120.500 -0.019 0.000 2.091 264 R HA -0.182 4.159 4.340 0.000 0.000 0.238 264 R C 2.068 178.361 176.300 -0.012 0.000 1.136 264 R CA 1.882 57.972 56.100 -0.015 0.000 0.959 264 R CB -0.290 30.003 30.300 -0.012 0.000 0.856 264 R HN 0.719 nan 8.270 nan 0.000 0.437 265 E N 0.218 120.411 120.200 -0.011 0.000 2.077 265 E HA -0.225 4.125 4.350 0.000 0.000 0.193 265 E C 1.967 178.557 176.600 -0.017 0.000 0.989 265 E CA 1.271 57.663 56.400 -0.013 0.000 0.800 265 E CB -0.179 29.514 29.700 -0.011 0.000 0.746 265 E HN 0.222 nan 8.360 nan 0.000 0.452 266 L N 1.032 122.244 121.223 -0.018 0.000 2.012 266 L HA -0.182 4.159 4.340 0.000 0.000 0.210 266 L C 2.035 178.899 176.870 -0.012 0.000 1.073 266 L CA 1.675 56.502 54.840 -0.022 0.000 0.748 266 L CB -0.327 41.715 42.059 -0.027 0.000 0.891 266 L HN 0.101 nan 8.230 nan 0.000 0.431 267 L N -1.121 120.098 121.223 -0.007 0.000 2.141 267 L HA -0.173 4.167 4.340 0.000 0.000 0.209 267 L C 2.646 179.531 176.870 0.025 0.000 1.094 267 L CA 1.051 55.900 54.840 0.015 0.000 0.763 267 L CB -0.583 41.477 42.059 0.001 0.000 0.908 267 L HN 0.413 nan 8.230 nan 0.000 0.437 268 Q N 0.070 119.874 119.800 0.007 0.000 2.020 268 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 268 Q C 2.415 178.411 176.000 -0.007 0.000 0.982 268 Q CA 1.453 57.259 55.803 0.004 0.000 0.838 268 Q CB -0.176 28.560 28.738 -0.005 0.000 0.899 268 Q HN 0.480 nan 8.270 nan 0.000 0.423 269 L N 0.097 121.305 121.223 -0.024 0.000 2.012 269 L HA -0.246 4.094 4.340 0.000 0.000 0.210 269 L C 2.521 179.349 176.870 -0.071 0.000 1.073 269 L CA 1.198 56.006 54.840 -0.053 0.000 0.748 269 L CB -0.629 41.390 42.059 -0.067 0.000 0.891 269 L HN 0.239 nan 8.230 nan 0.000 0.431 270 A N -0.484 122.318 122.820 -0.031 0.000 1.940 270 A HA -0.288 4.033 4.320 0.000 0.000 0.219 270 A C 1.998 179.651 177.584 0.114 0.000 1.176 270 A CA 2.235 54.281 52.037 0.016 0.000 0.631 270 A CB -0.575 18.535 19.000 0.183 0.000 0.814 270 A HN 0.446 nan 8.150 nan 0.000 0.446 271 D N -0.548 119.920 120.400 0.113 0.000 2.103 271 D HA 0.068 4.708 4.640 0.000 0.000 0.199 271 D C 2.100 178.365 176.300 -0.058 0.000 0.978 271 D CA 1.524 55.615 54.000 0.152 0.000 0.829 271 D CB -0.250 40.642 40.800 0.154 0.000 0.981 271 D HN 0.291 nan 8.370 nan 0.000 0.464 272 A N -0.094 122.694 122.820 -0.055 0.000 1.968 272 A HA 0.023 4.344 4.320 0.000 0.000 0.217 272 A C 2.176 179.679 177.584 -0.135 0.000 1.169 272 A CA 0.888 52.876 52.037 -0.082 0.000 0.638 272 A CB -0.367 18.605 19.000 -0.047 0.000 0.812 272 A HN 0.365 nan 8.150 nan 0.000 0.446 273 L N -1.540 119.590 121.223 -0.156 0.000 2.664 273 L HA 0.192 4.533 4.340 0.000 0.000 0.233 273 L C 2.408 179.140 176.870 -0.229 0.000 1.113 273 L CA 0.372 55.110 54.840 -0.170 0.000 0.896 273 L CB -0.381 41.588 42.059 -0.150 0.000 1.163 273 L HN 0.402 nan 8.230 nan 0.000 0.497 274 G N 2.361 110.993 108.800 -0.281 0.000 2.513 274 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 274 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 274 G C -0.732 174.128 174.900 -0.067 0.000 1.160 274 G CA 0.952 45.953 45.100 -0.166 0.000 0.767 274 G HN 0.302 nan 8.290 nan 0.000 0.571 275 P HA 0.043 nan 4.420 nan 0.000 0.225 275 P C 1.731 179.000 177.300 -0.051 0.000 1.148 275 P CA 1.143 64.206 63.100 -0.063 0.000 0.779 275 P CB 0.148 31.797 31.700 -0.086 0.000 0.780 276 S N -0.746 114.905 115.700 -0.081 0.000 2.548 276 S HA 0.144 4.614 4.470 0.000 0.000 0.215 276 S C 1.035 175.599 174.600 -0.059 0.000 0.976 276 S CA -0.104 58.056 58.200 -0.067 0.000 0.908 276 S CB -0.515 62.648 63.200 -0.061 0.000 0.781 276 S HN 0.202 nan 8.310 nan 0.000 0.519 277 I N -1.757 118.773 120.570 -0.068 0.000 2.740 277 I HA 0.473 4.644 4.170 0.000 0.000 0.303 277 I C 0.911 177.031 176.117 0.005 0.000 1.044 277 I CA -1.233 60.024 61.300 -0.070 0.000 1.064 277 I CB 1.714 39.600 38.000 -0.190 0.000 1.249 277 I HN 0.103 nan 8.210 nan 0.000 0.433 278 C N 2.766 122.074 119.300 0.013 0.000 2.780 278 C HA 0.533 4.993 4.460 0.000 0.000 0.267 278 C C 0.455 175.520 174.990 0.124 0.000 1.266 278 C CA -0.274 58.778 59.018 0.057 0.000 1.709 278 C CB -0.522 27.212 27.740 -0.010 0.000 1.975 278 C HN 0.860 nan 8.230 nan 0.000 0.582 279 M N 0.625 120.270 119.600 0.075 0.000 2.426 279 M HA 0.511 4.992 4.480 0.000 0.000 0.289 279 M C -2.447 173.835 176.300 -0.030 0.000 1.168 279 M CA -0.557 54.814 55.300 0.119 0.000 0.933 279 M CB 1.998 34.662 32.600 0.106 0.000 1.750 279 M HN 0.255 nan 8.290 nan 0.000 0.494 280 L N 4.123 125.357 121.223 0.018 0.000 2.325 280 L HA 0.584 4.925 4.340 0.000 0.000 0.281 280 L C -1.086 175.800 176.870 0.026 0.000 1.004 280 L CA -0.358 54.420 54.840 -0.103 0.000 0.823 280 L CB 1.345 43.240 42.059 -0.274 0.000 1.236 280 L HN 0.730 nan 8.230 nan 0.000 0.415 281 K N 3.439 123.800 120.400 -0.066 0.000 2.211 281 K HA 0.488 4.808 4.320 0.000 0.000 0.275 281 K C -0.628 175.806 176.600 -0.276 0.000 1.024 281 K CA -0.397 55.752 56.287 -0.229 0.000 0.887 281 K CB 1.008 33.316 32.500 -0.319 0.000 1.084 281 K HN 0.708 nan 8.250 nan 0.000 0.463 282 T N 0.432 114.803 114.554 -0.305 0.000 2.918 282 T HA 0.340 4.690 4.350 0.000 0.000 0.286 282 T C -0.418 174.053 174.700 -0.382 0.000 1.026 282 T CA -0.869 61.102 62.100 -0.215 0.000 1.031 282 T CB 1.232 70.096 68.868 -0.007 0.000 1.046 282 T HN 0.522 nan 8.240 nan 0.000 0.479 283 H N 1.994 120.979 119.070 -0.143 0.000 2.541 283 H HA 0.330 4.886 4.556 0.000 0.000 0.246 283 H C 1.042 176.257 175.328 -0.188 0.000 1.341 283 H CA -0.607 55.336 56.048 -0.175 0.000 1.469 283 H CB 1.237 30.909 29.762 -0.150 0.000 1.472 283 H HN 0.549 nan 8.280 nan 0.000 0.503 284 V N 2.311 122.133 119.914 -0.153 0.000 2.453 284 V HA -0.242 3.878 4.120 0.000 0.000 0.252 284 V C 1.840 177.616 176.094 -0.530 0.000 1.068 284 V CA 2.593 64.680 62.300 -0.355 0.000 1.070 284 V CB 0.038 31.534 31.823 -0.545 0.000 0.664 284 V HN 0.706 nan 8.190 nan 0.000 0.461 285 D N 0.177 120.279 120.400 -0.498 0.000 2.363 285 D HA -0.114 4.526 4.640 0.000 0.000 0.226 285 D C 1.523 177.800 176.300 -0.039 0.000 1.020 285 D CA 1.212 55.077 54.000 -0.224 0.000 0.892 285 D CB -0.424 40.315 40.800 -0.102 0.000 0.900 285 D HN 0.724 nan 8.370 nan 0.000 0.531 286 I N -2.988 117.554 120.570 -0.045 0.000 4.018 286 I HA 0.256 4.426 4.170 0.000 0.000 0.337 286 I C 0.148 176.281 176.117 0.026 0.000 1.327 286 I CA -0.559 60.736 61.300 -0.009 0.000 1.100 286 I CB 0.090 38.069 38.000 -0.036 0.000 1.025 286 I HN -0.247 nan 8.210 nan 0.000 0.396 287 L N 2.887 124.139 121.223 0.048 0.000 2.369 287 L HA 0.207 4.547 4.340 0.000 0.000 0.279 287 L C 0.909 177.854 176.870 0.125 0.000 1.108 287 L CA -0.129 54.765 54.840 0.090 0.000 0.852 287 L CB 0.313 42.459 42.059 0.145 0.000 1.169 287 L HN 0.243 nan 8.230 nan 0.000 0.452 288 N N 2.053 120.805 118.700 0.086 0.000 2.381 288 N HA -0.119 4.621 4.740 0.000 0.000 0.182 288 N C 0.410 175.981 175.510 0.102 0.000 1.025 288 N CA 0.904 54.004 53.050 0.083 0.000 0.888 288 N CB 0.026 38.543 38.487 0.050 0.000 0.965 288 N HN 0.647 nan 8.380 nan 0.000 0.438 289 D N -1.107 119.356 120.400 0.105 0.000 2.891 289 D HA 0.009 4.650 4.640 0.000 0.000 0.332 289 D C -0.243 176.117 176.300 0.101 0.000 1.369 289 D CA -0.762 53.290 54.000 0.086 0.000 0.827 289 D CB -1.240 39.581 40.800 0.034 0.000 1.141 289 D HN 0.003 nan 8.370 nan 0.000 0.464 290 F N 2.684 122.666 119.950 0.054 0.000 2.607 290 F HA 0.332 4.859 4.527 0.000 0.000 0.374 290 F C 0.331 176.164 175.800 0.055 0.000 1.104 290 F CA 0.517 58.555 58.000 0.064 0.000 1.296 290 F CB 0.734 39.849 39.000 0.191 0.000 1.085 290 F HN 0.113 nan 8.300 nan 0.000 0.584 291 T N 3.837 117.811 114.554 -0.967 0.000 2.864 291 T HA 0.342 4.693 4.350 0.000 0.000 0.299 291 T C 0.503 174.500 174.700 -1.172 0.000 1.166 291 T CA -0.980 60.629 62.100 -0.819 0.000 1.007 291 T CB 1.205 69.883 68.868 -0.317 0.000 1.219 291 T HN 0.694 nan 8.240 nan 0.000 0.506 292 L N 0.479 121.358 121.223 -0.574 0.000 2.201 292 L HA -0.006 4.335 4.340 0.000 0.000 0.212 292 L C 1.946 178.656 176.870 -0.267 0.000 1.105 292 L CA 1.208 55.860 54.840 -0.313 0.000 0.775 292 L CB -0.363 41.698 42.059 0.004 0.000 0.913 292 L HN 0.734 nan 8.230 nan 0.000 0.440 293 D N -0.478 119.781 120.400 -0.235 0.000 2.178 293 D HA -0.141 4.499 4.640 0.000 0.000 0.202 293 D C 2.291 178.468 176.300 -0.205 0.000 0.974 293 D CA 0.950 54.849 54.000 -0.168 0.000 0.841 293 D CB -0.005 40.721 40.800 -0.123 0.000 0.953 293 D HN 0.104 nan 8.370 nan 0.000 0.478 294 V N 1.224 120.959 119.914 -0.298 0.000 2.332 294 V HA -0.270 3.850 4.120 0.000 0.000 0.248 294 V C 2.405 178.329 176.094 -0.284 0.000 1.055 294 V CA 1.272 63.406 62.300 -0.276 0.000 1.038 294 V CB -0.331 31.302 31.823 -0.318 0.000 0.651 294 V HN 0.200 nan 8.190 nan 0.000 0.450 295 M N -0.383 118.969 119.600 -0.413 0.000 2.175 295 M HA -0.120 4.361 4.480 0.000 0.000 0.264 295 M C 2.070 178.253 176.300 -0.195 0.000 1.063 295 M CA 1.466 56.496 55.300 -0.450 0.000 1.119 295 M CB -1.265 30.797 32.600 -0.897 0.000 1.377 295 M HN 0.316 nan 8.290 nan 0.000 0.415 296 K N 0.023 120.344 120.400 -0.133 0.000 2.097 296 K HA -0.193 4.128 4.320 0.000 0.000 0.206 296 K C 2.055 178.626 176.600 -0.050 0.000 1.049 296 K CA 1.403 57.660 56.287 -0.049 0.000 0.933 296 K CB -0.166 32.311 32.500 -0.039 0.000 0.717 296 K HN 0.411 nan 8.250 nan 0.000 0.442 297 E N 0.770 120.927 120.200 -0.073 0.000 2.072 297 E HA -0.177 4.173 4.350 0.000 0.000 0.191 297 E C 1.952 178.535 176.600 -0.029 0.000 0.985 297 E CA 0.544 56.913 56.400 -0.051 0.000 0.801 297 E CB 0.061 29.726 29.700 -0.060 0.000 0.750 297 E HN 0.086 nan 8.360 nan 0.000 0.452 298 L N 0.970 122.172 121.223 -0.036 0.000 2.046 298 L HA -0.158 4.183 4.340 0.000 0.000 0.208 298 L C 1.990 178.877 176.870 0.029 0.000 1.077 298 L CA 1.550 56.404 54.840 0.024 0.000 0.747 298 L CB -0.322 41.736 42.059 -0.002 0.000 0.896 298 L HN 0.230 nan 8.230 nan 0.000 0.432 299 I N -1.109 119.466 120.570 0.009 0.000 2.226 299 I HA -0.326 3.845 4.170 0.000 0.000 0.245 299 I C 2.195 178.273 176.117 -0.064 0.000 1.100 299 I CA 1.691 62.989 61.300 -0.003 0.000 1.374 299 I CB -0.646 37.379 38.000 0.042 0.000 1.057 299 I HN 0.284 nan 8.210 nan 0.000 0.413 300 T N 1.270 115.793 114.554 -0.052 0.000 2.684 300 T HA -0.159 4.192 4.350 0.000 0.000 0.267 300 T C 1.922 176.551 174.700 -0.119 0.000 1.036 300 T CA 1.345 63.400 62.100 -0.075 0.000 1.148 300 T CB -0.344 68.491 68.868 -0.054 0.000 0.863 300 T HN 0.250 nan 8.240 nan 0.000 0.436 301 L N 0.680 121.856 121.223 -0.078 0.000 2.046 301 L HA -0.061 4.279 4.340 0.000 0.000 0.208 301 L C 3.050 179.763 176.870 -0.261 0.000 1.077 301 L CA 1.142 55.950 54.840 -0.053 0.000 0.747 301 L CB -0.675 41.497 42.059 0.188 0.000 0.896 301 L HN 0.240 nan 8.230 nan 0.000 0.432 302 A N 0.132 122.642 122.820 -0.516 0.000 1.933 302 A HA -0.219 4.101 4.320 0.000 0.000 0.218 302 A C 2.336 179.544 177.584 -0.626 0.000 1.175 302 A CA 1.698 53.015 52.037 -1.199 0.000 0.628 302 A CB -0.314 18.228 19.000 -0.763 0.000 0.814 302 A HN 0.320 nan 8.150 nan 0.000 0.444 303 K N -1.071 119.130 120.400 -0.332 0.000 2.057 303 K HA -0.118 4.203 4.320 0.000 0.000 0.206 303 K C 2.199 178.680 176.600 -0.199 0.000 1.050 303 K CA 1.209 57.373 56.287 -0.206 0.000 0.935 303 K CB -0.502 31.918 32.500 -0.133 0.000 0.715 303 K HN 0.597 nan 8.250 nan 0.000 0.439 304 C N 0.968 120.117 119.300 -0.252 0.000 2.462 304 C HA -0.101 4.360 4.460 0.000 0.000 0.278 304 C C 2.436 177.266 174.990 -0.266 0.000 1.253 304 C CA 0.818 59.657 59.018 -0.299 0.000 1.713 304 C CB -0.826 26.637 27.740 -0.463 0.000 2.049 304 C HN 0.453 nan 8.230 nan 0.000 0.477 305 H N -0.293 118.744 119.070 -0.056 0.000 2.551 305 H HA 0.151 4.708 4.556 0.000 0.000 0.266 305 H C 0.730 176.082 175.328 0.040 0.000 0.964 305 H CA 1.278 57.355 56.048 0.047 0.000 1.180 305 H CB -0.364 29.538 29.762 0.234 0.000 1.408 305 H HN 0.703 nan 8.280 nan 0.000 0.563 306 E N -0.111 120.078 120.200 -0.018 0.000 2.987 306 E HA -0.168 4.183 4.350 0.000 0.000 0.173 306 E C -1.329 175.333 176.600 0.104 0.000 1.485 306 E CA 0.157 56.549 56.400 -0.013 0.000 0.733 306 E CB -1.822 27.899 29.700 0.036 0.000 1.105 306 E HN 0.387 nan 8.360 nan 0.000 0.390 307 F N 0.472 120.455 119.950 0.055 0.000 2.645 307 F HA 0.694 5.221 4.527 0.001 0.000 0.310 307 F C -1.010 174.823 175.800 0.055 0.000 1.102 307 F CA -1.457 56.570 58.000 0.045 0.000 0.952 307 F CB 1.103 40.132 39.000 0.048 0.000 1.326 307 F HN -0.007 nan 8.300 nan 0.000 0.456 308 L N 2.630 124.038 121.223 0.309 0.000 2.379 308 L HA 0.536 4.876 4.340 0.000 0.000 0.269 308 L C -0.415 176.675 176.870 0.366 0.000 1.084 308 L CA -0.939 54.035 54.840 0.224 0.000 0.802 308 L CB 1.694 43.832 42.059 0.132 0.000 1.175 308 L HN 0.607 nan 8.230 nan 0.000 0.448 309 I N 2.404 123.159 120.570 0.309 0.000 2.321 309 I HA 0.209 4.379 4.170 0.000 0.000 0.291 309 I C -0.810 175.517 176.117 0.351 0.000 0.998 309 I CA -0.238 61.281 61.300 0.365 0.000 1.227 309 I CB 1.334 39.576 38.000 0.403 0.000 1.368 309 I HN 0.305 nan 8.210 nan 0.000 0.466 310 F N 7.159 127.186 119.950 0.129 0.000 2.445 310 F HA 0.449 4.976 4.527 0.000 0.000 0.348 310 F C -0.169 175.648 175.800 0.030 0.000 1.125 310 F CA -1.435 56.589 58.000 0.040 0.000 0.983 310 F CB 1.065 40.057 39.000 -0.012 0.000 1.198 310 F HN 0.367 nan 8.300 nan 0.000 0.436 311 E N 4.060 124.295 120.200 0.059 0.000 2.105 311 E HA 0.120 4.470 4.350 0.000 0.000 0.285 311 E C -0.745 175.599 176.600 -0.427 0.000 1.055 311 E CA -0.041 56.258 56.400 -0.168 0.000 0.843 311 E CB 0.429 30.090 29.700 -0.065 0.000 1.067 311 E HN 0.509 nan 8.360 nan 0.000 0.398 312 D N 3.961 123.894 120.400 -0.779 0.000 2.801 312 D HA 0.027 4.668 4.640 0.000 0.000 0.232 312 D C 0.763 176.883 176.300 -0.301 0.000 1.128 312 D CA -0.054 53.522 54.000 -0.708 0.000 1.003 312 D CB -0.023 40.200 40.800 -0.963 0.000 1.110 312 D HN 0.321 nan 8.370 nan 0.000 0.477 313 R N 1.780 122.091 120.500 -0.315 0.000 2.200 313 R HA 0.056 4.396 4.340 0.000 0.000 0.208 313 R C 0.335 176.381 176.300 -0.423 0.000 1.033 313 R CA 0.477 56.309 56.100 -0.446 0.000 1.000 313 R CB -0.237 29.553 30.300 -0.850 0.000 0.906 313 R HN 0.113 nan 8.270 nan 0.000 0.462 314 K N 0.727 120.948 120.400 -0.300 0.000 3.419 314 K HA -0.193 4.127 4.320 0.000 0.000 0.272 314 K C -1.006 175.529 176.600 -0.108 0.000 0.973 314 K CA 0.442 56.616 56.287 -0.188 0.000 0.749 314 K CB -1.991 30.451 32.500 -0.097 0.000 1.403 314 K HN 0.086 nan 8.250 nan 0.000 0.456 315 F N 0.715 120.660 119.950 -0.008 0.000 2.623 315 F HA -0.005 4.522 4.527 0.001 0.000 0.383 315 F C 1.358 177.197 175.800 0.066 0.000 1.077 315 F CA 1.018 59.026 58.000 0.012 0.000 1.268 315 F CB 0.630 39.601 39.000 -0.048 0.000 1.053 315 F HN 0.385 nan 8.300 nan 0.000 0.571 316 A N 2.141 125.118 122.820 0.261 0.000 2.816 316 A HA 0.281 4.601 4.320 0.000 0.000 0.208 316 A C -0.616 177.051 177.584 0.139 0.000 0.896 316 A CA -0.409 51.752 52.037 0.208 0.000 1.183 316 A CB -0.233 18.906 19.000 0.232 0.000 1.249 316 A HN 0.605 nan 8.150 nan 0.000 0.484 317 D N -0.115 120.364 120.400 0.131 0.000 2.636 317 D HA 0.486 5.126 4.640 0.000 0.000 0.275 317 D C 0.267 176.605 176.300 0.064 0.000 1.130 317 D CA -0.372 53.683 54.000 0.091 0.000 1.031 317 D CB 1.759 42.620 40.800 0.101 0.000 1.451 317 D HN 0.461 nan 8.370 nan 0.000 0.505 318 I N -1.258 119.338 120.570 0.044 0.000 2.892 318 I HA 0.289 4.459 4.170 0.000 0.000 0.287 318 I C 1.460 177.586 176.117 0.014 0.000 1.205 318 I CA -0.146 61.169 61.300 0.025 0.000 1.409 318 I CB 0.509 38.522 38.000 0.020 0.000 1.367 318 I HN 0.399 nan 8.210 nan 0.000 0.597 319 G N 3.480 112.279 108.800 -0.002 0.000 2.469 319 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 319 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 319 G C 1.343 176.231 174.900 -0.021 0.000 1.150 319 G CA 1.138 46.225 45.100 -0.022 0.000 0.763 319 G HN 0.942 nan 8.290 nan 0.000 0.561 320 N N -0.050 118.645 118.700 -0.008 0.000 2.166 320 N HA -0.115 4.626 4.740 0.000 0.000 0.186 320 N C 2.083 177.596 175.510 0.004 0.000 1.019 320 N CA 1.739 54.786 53.050 -0.005 0.000 0.856 320 N CB -0.077 38.410 38.487 0.000 0.000 0.993 320 N HN 0.266 nan 8.380 nan 0.000 0.426 321 T N 0.839 115.403 114.554 0.018 0.000 2.809 321 T HA -0.070 4.280 4.350 0.000 0.000 0.260 321 T C 2.068 176.798 174.700 0.049 0.000 1.039 321 T CA 1.415 63.538 62.100 0.039 0.000 1.141 321 T CB -0.319 68.580 68.868 0.053 0.000 0.869 321 T HN 0.313 nan 8.240 nan 0.000 0.437 322 V N 0.576 120.509 119.914 0.032 0.000 2.490 322 V HA -0.099 4.022 4.120 0.000 0.000 0.250 322 V C 2.254 178.284 176.094 -0.107 0.000 1.061 322 V CA 1.543 63.835 62.300 -0.013 0.000 1.064 322 V CB -0.786 30.988 31.823 -0.081 0.000 0.670 322 V HN 0.320 nan 8.190 nan 0.000 0.461 323 K N 0.735 121.096 120.400 -0.065 0.000 2.034 323 K HA -0.260 4.060 4.320 0.000 0.000 0.214 323 K C 2.345 178.945 176.600 -0.001 0.000 1.051 323 K CA 2.606 58.869 56.287 -0.040 0.000 0.931 323 K CB -0.234 32.243 32.500 -0.038 0.000 0.715 323 K HN 0.580 nan 8.250 nan 0.000 0.446 324 K N 0.242 120.653 120.400 0.019 0.000 2.097 324 K HA -0.154 4.166 4.320 0.000 0.000 0.205 324 K C 2.229 178.887 176.600 0.096 0.000 1.050 324 K CA 1.360 57.672 56.287 0.041 0.000 0.938 324 K CB -0.040 32.481 32.500 0.036 0.000 0.718 324 K HN 0.264 nan 8.250 nan 0.000 0.442 325 Q N -0.561 119.332 119.800 0.154 0.000 2.224 325 Q HA -0.164 4.177 4.340 0.000 0.000 0.203 325 Q C 1.679 177.939 176.000 0.433 0.000 0.970 325 Q CA 1.112 57.094 55.803 0.299 0.000 0.865 325 Q CB -0.037 28.957 28.738 0.427 0.000 0.922 325 Q HN 0.329 nan 8.270 nan 0.000 0.445 326 Y N 0.971 121.315 120.300 0.072 0.000 2.301 326 Y HA -0.010 4.540 4.550 0.000 0.000 0.295 326 Y C 1.919 177.830 175.900 0.019 0.000 1.119 326 Y CA 1.074 59.179 58.100 0.008 0.000 1.162 326 Y CB 0.151 38.367 38.460 -0.407 0.000 1.046 326 Y HN 0.026 nan 8.280 nan 0.000 0.538 327 E N -0.451 119.734 120.200 -0.025 0.000 2.122 327 E HA 0.126 4.476 4.350 0.000 0.000 0.190 327 E C 1.206 177.802 176.600 -0.007 0.000 0.977 327 E CA 0.641 56.971 56.400 -0.116 0.000 0.820 327 E CB -0.127 29.505 29.700 -0.114 0.000 0.770 327 E HN 0.448 nan 8.360 nan 0.000 0.462 328 G N -0.853 107.976 108.800 0.049 0.000 3.122 328 G HA2 0.512 4.472 3.960 0.000 0.000 0.180 328 G HA3 0.512 4.472 3.960 0.000 0.000 0.180 328 G C 0.214 175.156 174.900 0.070 0.000 1.279 328 G CA -0.166 44.966 45.100 0.053 0.000 0.987 328 G HN 0.483 nan 8.290 nan 0.000 0.589 329 G N -1.228 107.589 108.800 0.029 0.000 2.697 329 G HA2 -0.203 3.757 3.960 0.000 0.000 0.240 329 G HA3 -0.203 3.757 3.960 0.000 0.000 0.240 329 G C 0.944 175.817 174.900 -0.046 0.000 1.346 329 G CA 0.043 45.126 45.100 -0.029 0.000 0.887 329 G HN 0.763 nan 8.290 nan 0.000 0.569 330 I N -0.250 120.201 120.570 -0.199 0.000 2.315 330 I HA -0.052 4.118 4.170 0.000 0.000 0.248 330 I C 2.719 178.840 176.117 0.006 0.000 1.117 330 I CA 1.847 63.046 61.300 -0.168 0.000 1.404 330 I CB -0.787 36.977 38.000 -0.393 0.000 1.071 330 I HN 0.392 nan 8.210 nan 0.000 0.419 331 F N 1.424 121.408 119.950 0.058 0.000 2.259 331 F HA -0.045 4.482 4.527 0.000 0.000 0.298 331 F C 1.130 177.194 175.800 0.439 0.000 1.088 331 F CA 0.026 58.071 58.000 0.074 0.000 1.358 331 F CB -0.904 38.065 39.000 -0.052 0.000 1.040 331 F HN -0.053 nan 8.300 nan 0.000 0.505 332 K N 0.132 120.781 120.400 0.415 0.000 3.311 332 K HA -0.233 4.087 4.320 0.000 0.000 0.270 332 K C 0.877 177.579 176.600 0.169 0.000 0.927 332 K CA 0.261 56.722 56.287 0.290 0.000 0.706 332 K CB -1.956 30.724 32.500 0.301 0.000 1.418 332 K HN 0.317 nan 8.250 nan 0.000 0.459 333 I N -0.478 120.133 120.570 0.069 0.000 2.194 333 I HA -0.362 3.808 4.170 0.000 0.000 0.246 333 I C 2.418 178.166 176.117 -0.615 0.000 1.093 333 I CA 1.769 62.821 61.300 -0.413 0.000 1.355 333 I CB -0.230 37.772 38.000 0.002 0.000 1.046 333 I HN 0.583 nan 8.210 nan 0.000 0.413 334 A N 0.415 123.002 122.820 -0.389 0.000 2.070 334 A HA -0.191 4.129 4.320 0.000 0.000 0.220 334 A C 2.415 179.827 177.584 -0.288 0.000 1.159 334 A CA 1.832 53.553 52.037 -0.526 0.000 0.656 334 A CB -0.696 17.703 19.000 -1.002 0.000 0.800 334 A HN 0.550 nan 8.150 nan 0.000 0.453 335 S N -1.072 114.514 115.700 -0.190 0.000 2.481 335 S HA -0.073 4.397 4.470 0.000 0.000 0.231 335 S C 1.476 176.164 174.600 0.148 0.000 0.996 335 S CA 0.866 59.074 58.200 0.012 0.000 0.942 335 S CB -0.533 62.747 63.200 0.133 0.000 0.768 335 S HN 0.974 nan 8.310 nan 0.000 0.520 336 W N -0.176 121.190 121.300 0.110 0.000 2.701 336 W HA 0.622 5.282 4.660 0.000 0.000 0.254 336 W C 0.078 176.678 176.519 0.134 0.000 1.017 336 W CA -0.234 57.180 57.345 0.115 0.000 1.326 336 W CB -0.127 29.408 29.460 0.126 0.000 0.881 336 W HN 0.306 nan 8.180 nan 0.000 0.647 337 A N 2.885 125.579 122.820 -0.210 0.000 2.309 337 A HA 0.249 4.569 4.320 0.000 0.000 0.290 337 A C 1.008 178.640 177.584 0.080 0.000 1.206 337 A CA -0.008 51.998 52.037 -0.052 0.000 0.850 337 A CB 0.474 19.291 19.000 -0.305 0.000 1.118 337 A HN 0.129 nan 8.150 nan 0.000 0.523 338 D N 1.646 122.133 120.400 0.145 0.000 2.117 338 D HA -0.039 4.601 4.640 0.000 0.000 0.197 338 D C 0.275 176.622 176.300 0.078 0.000 0.987 338 D CA 1.520 55.589 54.000 0.116 0.000 0.829 338 D CB 0.110 40.976 40.800 0.110 0.000 0.961 338 D HN 0.504 nan 8.370 nan 0.000 0.460 339 L N 0.386 121.663 121.223 0.090 0.000 2.381 339 L HA 0.395 4.735 4.340 0.000 0.000 0.268 339 L C -0.229 176.740 176.870 0.165 0.000 0.997 339 L CA -0.897 53.945 54.840 0.003 0.000 0.818 339 L CB 2.702 44.661 42.059 -0.166 0.000 1.310 339 L HN -0.211 nan 8.230 nan 0.000 0.416 340 V N -1.108 118.837 119.914 0.053 0.000 3.158 340 V HA 0.761 4.881 4.120 0.000 0.000 0.311 340 V C -1.206 174.933 176.094 0.075 0.000 1.181 340 V CA -0.715 61.689 62.300 0.173 0.000 1.054 340 V CB 2.086 33.984 31.823 0.125 0.000 1.085 340 V HN 0.889 nan 8.190 nan 0.000 0.446 341 N N 0.275 119.080 118.700 0.176 0.000 2.380 341 N HA 0.887 5.627 4.740 0.000 0.000 0.290 341 N C -0.840 174.705 175.510 0.059 0.000 1.236 341 N CA -0.251 52.830 53.050 0.052 0.000 0.780 341 N CB 2.113 40.673 38.487 0.121 0.000 1.438 341 N HN 1.500 nan 8.380 nan 0.000 0.491 342 A N -0.184 122.628 122.820 -0.014 0.000 2.486 342 A HA 0.480 4.800 4.320 0.000 0.000 0.300 342 A C -1.284 176.291 177.584 -0.016 0.000 1.048 342 A CA -0.706 51.354 52.037 0.040 0.000 0.696 342 A CB 0.904 19.941 19.000 0.062 0.000 1.278 342 A HN 0.729 nan 8.150 nan 0.000 0.405 343 H N 1.361 120.489 119.070 0.096 0.000 2.629 343 H HA 0.252 4.808 4.556 0.000 0.000 0.357 343 H C 1.414 176.787 175.328 0.075 0.000 1.121 343 H CA 0.941 57.057 56.048 0.113 0.000 1.406 343 H CB 1.788 31.626 29.762 0.127 0.000 1.456 343 H HN 0.628 nan 8.280 nan 0.000 0.579 344 V N 1.138 121.172 119.914 0.201 0.000 3.608 344 V HA -0.029 4.091 4.120 0.000 0.000 0.269 344 V C 2.088 178.154 176.094 -0.047 0.000 1.245 344 V CA 0.443 62.744 62.300 0.002 0.000 1.138 344 V CB -0.465 31.282 31.823 -0.127 0.000 0.841 344 V HN 0.468 nan 8.190 nan 0.000 0.451 345 V N 2.323 122.287 119.914 0.082 0.000 2.370 345 V HA -0.144 3.976 4.120 0.000 0.000 0.252 345 V C 0.501 176.621 176.094 0.043 0.000 1.068 345 V CA 3.041 65.399 62.300 0.097 0.000 1.061 345 V CB -1.079 30.862 31.823 0.196 0.000 0.656 345 V HN 0.634 nan 8.190 nan 0.000 0.455 346 P HA 0.260 nan 4.420 nan 0.000 0.237 346 P C 0.612 177.917 177.300 0.008 0.000 1.178 346 P CA 1.205 64.323 63.100 0.030 0.000 0.766 346 P CB -0.398 31.327 31.700 0.041 0.000 0.876 347 G N -0.156 108.637 108.800 -0.012 0.000 2.685 347 G HA2 -0.172 3.788 3.960 0.000 0.000 0.387 347 G HA3 -0.172 3.788 3.960 0.000 0.000 0.387 347 G C 0.854 175.740 174.900 -0.023 0.000 1.324 347 G CA -0.060 45.028 45.100 -0.019 0.000 0.878 347 G HN 0.181 nan 8.290 nan 0.000 0.527 348 S N -0.665 115.028 115.700 -0.013 0.000 2.522 348 S HA 0.197 4.667 4.470 0.000 0.000 0.227 348 S C 2.511 177.075 174.600 -0.059 0.000 0.986 348 S CA 1.445 59.622 58.200 -0.039 0.000 0.929 348 S CB -0.081 63.166 63.200 0.079 0.000 0.769 348 S HN 2.192 nan 8.310 nan 0.000 0.529 349 G N 1.599 110.388 108.800 -0.019 0.000 2.475 349 G HA2 -0.197 3.764 3.960 0.000 0.000 0.220 349 G HA3 -0.197 3.764 3.960 0.000 0.000 0.220 349 G C 1.389 176.264 174.900 -0.042 0.000 1.125 349 G CA 0.880 45.968 45.100 -0.020 0.000 0.755 349 G HN 0.479 nan 8.290 nan 0.000 0.565 350 V N 0.313 120.202 119.914 -0.042 0.000 2.343 350 V HA -0.169 3.951 4.120 0.000 0.000 0.247 350 V C 2.962 179.005 176.094 -0.085 0.000 1.051 350 V CA 2.103 64.379 62.300 -0.040 0.000 1.036 350 V CB -0.180 31.646 31.823 0.005 0.000 0.654 350 V HN 0.230 nan 8.190 nan 0.000 0.451 351 V N -0.168 119.664 119.914 -0.136 0.000 2.379 351 V HA -0.218 3.903 4.120 0.000 0.000 0.245 351 V C 2.457 178.461 176.094 -0.150 0.000 1.044 351 V CA 2.252 64.450 62.300 -0.170 0.000 1.036 351 V CB -0.794 30.770 31.823 -0.432 0.000 0.664 351 V HN 0.525 nan 8.190 nan 0.000 0.453 352 K N 0.558 120.872 120.400 -0.142 0.000 2.044 352 K HA -0.179 4.141 4.320 0.000 0.000 0.210 352 K C 2.272 178.817 176.600 -0.091 0.000 1.049 352 K CA 1.754 58.006 56.287 -0.058 0.000 0.927 352 K CB -0.790 31.710 32.500 0.000 0.000 0.713 352 K HN 0.553 nan 8.250 nan 0.000 0.443 353 G N 1.397 110.144 108.800 -0.089 0.000 2.446 353 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 353 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 353 G C 1.512 176.333 174.900 -0.132 0.000 1.168 353 G CA 0.711 45.754 45.100 -0.095 0.000 0.771 353 G HN 0.098 nan 8.290 nan 0.000 0.551 354 L N -0.323 120.798 121.223 -0.169 0.000 2.046 354 L HA -0.118 4.223 4.340 0.000 0.000 0.208 354 L C 3.006 179.680 176.870 -0.328 0.000 1.077 354 L CA 1.404 56.138 54.840 -0.176 0.000 0.747 354 L CB -0.527 41.411 42.059 -0.202 0.000 0.896 354 L HN 0.279 nan 8.230 nan 0.000 0.432 355 Q N 0.185 119.621 119.800 -0.607 0.000 2.112 355 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 355 Q C 2.089 177.798 176.000 -0.486 0.000 0.987 355 Q CA 1.830 57.075 55.803 -0.930 0.000 0.858 355 Q CB 0.015 28.481 28.738 -0.453 0.000 0.905 355 Q HN 0.482 nan 8.270 nan 0.000 0.420 356 E N -0.951 119.087 120.200 -0.271 0.000 2.160 356 E HA -0.193 4.158 4.350 0.000 0.000 0.195 356 E C 1.851 178.342 176.600 -0.182 0.000 0.991 356 E CA 1.436 57.728 56.400 -0.179 0.000 0.810 356 E CB 0.163 29.792 29.700 -0.119 0.000 0.742 356 E HN 0.236 nan 8.360 nan 0.000 0.466 357 V N -0.321 119.481 119.914 -0.186 0.000 2.575 357 V HA -0.010 4.110 4.120 0.000 0.000 0.242 357 V C 2.167 178.119 176.094 -0.238 0.000 1.045 357 V CA 1.592 63.767 62.300 -0.208 0.000 1.065 357 V CB -0.004 31.677 31.823 -0.238 0.000 0.717 357 V HN 0.331 nan 8.190 nan 0.000 0.467 358 G N -0.490 108.204 108.800 -0.177 0.000 2.453 358 G HA2 -0.076 3.885 3.960 0.000 0.000 0.215 358 G HA3 -0.076 3.885 3.960 0.000 0.000 0.215 358 G C 1.579 176.439 174.900 -0.066 0.000 1.147 358 G CA 0.359 45.459 45.100 -0.001 0.000 0.802 358 G HN 0.377 nan 8.290 nan 0.000 0.535 359 L N 0.923 121.998 121.223 -0.247 0.000 1.989 359 L HA -0.069 4.271 4.340 0.000 0.000 0.211 359 L C 0.152 176.913 176.870 -0.181 0.000 1.071 359 L CA 1.421 56.188 54.840 -0.122 0.000 0.749 359 L CB -1.060 40.913 42.059 -0.145 0.000 0.890 359 L HN 0.171 nan 8.230 nan 0.000 0.431 360 P HA -0.157 nan 4.420 nan 0.000 0.219 360 P C 1.393 178.398 177.300 -0.492 0.000 1.146 360 P CA 1.382 64.308 63.100 -0.291 0.000 0.808 360 P CB 0.059 31.645 31.700 -0.190 0.000 0.779 361 L N -2.327 118.679 121.223 -0.361 0.000 2.628 361 L HA 0.164 4.504 4.340 0.000 0.000 0.229 361 L C 0.157 176.938 176.870 -0.148 0.000 1.137 361 L CA -0.148 54.531 54.840 -0.268 0.000 0.909 361 L CB -0.803 41.176 42.059 -0.133 0.000 1.137 361 L HN 0.161 nan 8.230 nan 0.000 0.470 362 H N -0.576 118.546 119.070 0.088 0.000 2.839 362 H HA -0.111 4.445 4.556 0.000 0.000 0.298 362 H C 0.205 175.651 175.328 0.197 0.000 1.224 362 H CA 0.216 56.342 56.048 0.130 0.000 1.144 362 H CB -1.289 28.518 29.762 0.075 0.000 1.372 362 H HN 0.308 nan 8.280 nan 0.000 0.408 363 R N 0.540 121.219 120.500 0.298 0.000 2.553 363 R HA 0.720 5.060 4.340 0.000 0.000 0.263 363 R C 1.176 177.627 176.300 0.251 0.000 1.066 363 R CA -0.018 56.259 56.100 0.296 0.000 1.135 363 R CB 1.037 31.561 30.300 0.374 0.000 1.148 363 R HN 0.311 nan 8.270 nan 0.000 0.558 364 G N -1.094 107.675 108.800 -0.051 0.000 2.537 364 G HA2 0.522 4.482 3.960 0.000 0.000 0.308 364 G HA3 0.522 4.482 3.960 0.000 0.000 0.308 364 G C -1.297 173.188 174.900 -0.692 0.000 1.237 364 G CA -0.326 44.485 45.100 -0.482 0.000 0.968 364 G HN 0.575 nan 8.290 nan 0.000 0.481 365 C N 0.800 119.512 119.300 -0.980 0.000 2.797 365 C HA 0.811 5.271 4.460 0.000 0.000 0.306 365 C C -0.720 173.911 174.990 -0.597 0.000 1.207 365 C CA -0.753 57.767 59.018 -0.830 0.000 1.507 365 C CB 0.235 27.254 27.740 -1.201 0.000 2.028 365 C HN 0.642 nan 8.230 nan 0.000 0.475 366 L N 5.336 126.278 121.223 -0.468 0.000 2.329 366 L HA 0.614 4.954 4.340 0.000 0.000 0.279 366 L C -0.524 176.170 176.870 -0.293 0.000 1.014 366 L CA -0.511 54.072 54.840 -0.428 0.000 0.814 366 L CB 1.363 43.145 42.059 -0.461 0.000 1.257 366 L HN 0.495 nan 8.230 nan 0.000 0.424 367 L N 3.852 124.903 121.223 -0.286 0.000 2.309 367 L HA 0.493 4.833 4.340 0.000 0.000 0.282 367 L C -0.247 176.650 176.870 0.044 0.000 1.036 367 L CA -0.637 54.138 54.840 -0.108 0.000 0.806 367 L CB 2.010 44.014 42.059 -0.091 0.000 1.220 367 L HN 0.495 nan 8.230 nan 0.000 0.429 368 I N 2.643 123.248 120.570 0.058 0.000 2.294 368 I HA 0.110 4.280 4.170 0.000 0.000 0.295 368 I C 0.999 177.261 176.117 0.241 0.000 1.098 368 I CA 0.199 61.565 61.300 0.110 0.000 1.277 368 I CB 1.271 39.255 38.000 -0.027 0.000 1.434 368 I HN 0.793 nan 8.210 nan 0.000 0.498 369 A N 5.587 128.545 122.820 0.231 0.000 2.014 369 A HA 0.230 4.551 4.320 0.000 0.000 0.210 369 A C 0.693 178.380 177.584 0.172 0.000 1.188 369 A CA 0.620 52.775 52.037 0.196 0.000 0.731 369 A CB 0.246 19.273 19.000 0.046 0.000 0.858 369 A HN 0.669 nan 8.150 nan 0.000 0.464 370 E N -1.324 118.954 120.200 0.131 0.000 2.408 370 E HA 0.631 4.982 4.350 0.000 0.000 0.275 370 E C -1.400 175.248 176.600 0.079 0.000 0.935 370 E CA -0.561 55.888 56.400 0.081 0.000 0.775 370 E CB 1.930 31.657 29.700 0.046 0.000 1.277 370 E HN 0.250 nan 8.360 nan 0.000 0.455 371 M N 0.742 120.368 119.600 0.043 0.000 2.662 371 M HA 0.242 4.722 4.480 0.000 0.000 0.310 371 M C 0.666 176.971 176.300 0.009 0.000 1.204 371 M CA -0.642 54.681 55.300 0.038 0.000 0.891 371 M CB 2.055 34.677 32.600 0.037 0.000 1.732 371 M HN 0.635 nan 8.290 nan 0.000 0.467 372 S N -1.010 114.691 115.700 0.001 0.000 2.558 372 S HA 0.082 4.552 4.470 0.000 0.000 0.217 372 S C 0.511 175.075 174.600 -0.060 0.000 0.975 372 S CA -0.216 57.969 58.200 -0.025 0.000 0.912 372 S CB -0.346 62.836 63.200 -0.029 0.000 0.776 372 S HN 0.697 nan 8.310 nan 0.000 0.526 373 S N 1.485 117.153 115.700 -0.053 0.000 2.585 373 S HA 0.466 4.936 4.470 0.000 0.000 0.277 373 S C -0.091 174.473 174.600 -0.060 0.000 1.241 373 S CA -0.657 57.502 58.200 -0.069 0.000 1.041 373 S CB 0.682 63.848 63.200 -0.057 0.000 0.987 373 S HN 0.216 nan 8.310 nan 0.000 0.512 374 T N 2.259 116.775 114.554 -0.062 0.000 2.871 374 T HA 0.426 4.777 4.350 0.000 0.000 0.296 374 T C 1.461 176.132 174.700 -0.049 0.000 0.998 374 T CA 0.991 63.061 62.100 -0.051 0.000 1.162 374 T CB -0.260 68.580 68.868 -0.046 0.000 0.947 374 T HN 1.570 nan 8.240 nan 0.000 0.536 375 G N 2.832 111.604 108.800 -0.047 0.000 2.157 375 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 375 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 375 G C 0.417 175.278 174.900 -0.066 0.000 0.979 375 G CA 0.163 45.233 45.100 -0.051 0.000 0.650 375 G HN 1.048 nan 8.290 nan 0.000 0.529 376 S N -0.442 115.217 115.700 -0.069 0.000 2.573 376 S HA 0.271 4.741 4.470 0.000 0.000 0.297 376 S C 1.616 176.141 174.600 -0.125 0.000 1.280 376 S CA 0.362 58.506 58.200 -0.093 0.000 1.061 376 S CB 0.243 63.399 63.200 -0.073 0.000 0.812 376 S HN 0.588 nan 8.310 nan 0.000 0.500 377 L N 3.817 124.922 121.223 -0.196 0.000 2.611 377 L HA 0.276 4.616 4.340 0.000 0.000 0.229 377 L C 1.355 177.973 176.870 -0.421 0.000 1.137 377 L CA -0.028 54.661 54.840 -0.252 0.000 0.901 377 L CB -0.371 41.536 42.059 -0.253 0.000 1.098 377 L HN 0.751 nan 8.230 nan 0.000 0.456 378 A N 1.149 123.734 122.820 -0.392 0.000 3.078 378 A HA 0.463 4.784 4.320 0.000 0.000 0.279 378 A C 0.471 178.017 177.584 -0.063 0.000 1.594 378 A CA -0.090 51.710 52.037 -0.394 0.000 1.301 378 A CB -0.773 18.119 19.000 -0.180 0.000 1.162 378 A HN 0.317 nan 8.150 nan 0.000 0.585 379 T N -3.237 111.305 114.554 -0.021 0.000 2.841 379 T HA 0.758 5.108 4.350 0.000 0.000 0.296 379 T C 0.843 175.584 174.700 0.068 0.000 1.166 379 T CA 0.187 62.300 62.100 0.021 0.000 1.007 379 T CB 1.105 69.963 68.868 -0.016 0.000 1.253 379 T HN 1.973 nan 8.240 nan 0.000 0.511 380 G N 1.571 110.395 108.800 0.041 0.000 2.660 380 G HA2 -0.355 3.605 3.960 0.000 0.000 0.321 380 G HA3 -0.355 3.605 3.960 0.000 0.000 0.321 380 G C 0.550 175.484 174.900 0.057 0.000 1.246 380 G CA 1.028 46.152 45.100 0.039 0.000 1.000 380 G HN 0.846 nan 8.290 nan 0.000 0.550 381 D N -0.669 119.769 120.400 0.063 0.000 2.218 381 D HA -0.014 4.626 4.640 0.000 0.000 0.204 381 D C 1.856 178.202 176.300 0.076 0.000 0.976 381 D CA 1.617 55.650 54.000 0.054 0.000 0.853 381 D CB -0.236 40.591 40.800 0.045 0.000 0.939 381 D HN 0.474 nan 8.370 nan 0.000 0.481 382 Y N 1.501 121.800 120.300 -0.002 0.000 2.114 382 Y HA -0.258 4.292 4.550 0.001 0.000 0.284 382 Y C 2.364 178.267 175.900 0.005 0.000 1.143 382 Y CA 1.954 60.057 58.100 0.006 0.000 1.135 382 Y CB -0.334 38.130 38.460 0.007 0.000 0.980 382 Y HN -0.106 nan 8.280 nan 0.000 0.499 383 T N 0.581 115.279 114.554 0.240 0.000 2.684 383 T HA -0.220 4.130 4.350 0.000 0.000 0.267 383 T C 1.855 176.550 174.700 -0.008 0.000 1.036 383 T CA 1.887 64.052 62.100 0.109 0.000 1.148 383 T CB -0.289 68.613 68.868 0.056 0.000 0.863 383 T HN 0.326 nan 8.240 nan 0.000 0.436 384 R N 0.747 121.242 120.500 -0.008 0.000 2.096 384 R HA 0.023 4.363 4.340 0.000 0.000 0.235 384 R C 2.808 179.084 176.300 -0.040 0.000 1.127 384 R CA 1.233 57.314 56.100 -0.032 0.000 0.968 384 R CB -0.440 29.851 30.300 -0.015 0.000 0.861 384 R HN 0.382 nan 8.270 nan 0.000 0.440 385 A N 1.134 123.919 122.820 -0.059 0.000 1.902 385 A HA -0.108 4.212 4.320 0.000 0.000 0.217 385 A C 2.366 179.903 177.584 -0.078 0.000 1.181 385 A CA 1.582 53.568 52.037 -0.086 0.000 0.623 385 A CB -0.652 18.255 19.000 -0.156 0.000 0.818 385 A HN 0.396 nan 8.150 nan 0.000 0.443 386 A N -0.399 122.367 122.820 -0.089 0.000 1.892 386 A HA -0.100 4.220 4.320 0.000 0.000 0.218 386 A C 2.245 179.897 177.584 0.113 0.000 1.188 386 A CA 2.082 54.124 52.037 0.008 0.000 0.631 386 A CB -1.094 17.947 19.000 0.069 0.000 0.822 386 A HN 0.447 nan 8.150 nan 0.000 0.447 387 V N -0.186 119.740 119.914 0.020 0.000 2.343 387 V HA -0.260 3.860 4.120 0.000 0.000 0.247 387 V C 2.655 178.775 176.094 0.043 0.000 1.051 387 V CA 2.358 64.662 62.300 0.007 0.000 1.036 387 V CB -0.823 30.901 31.823 -0.165 0.000 0.654 387 V HN 0.670 nan 8.190 nan 0.000 0.451 388 R N -0.438 120.076 120.500 0.023 0.000 2.073 388 R HA -0.169 4.172 4.340 0.000 0.000 0.234 388 R C 2.381 178.724 176.300 0.071 0.000 1.134 388 R CA 2.051 58.174 56.100 0.039 0.000 0.952 388 R CB -0.300 30.013 30.300 0.021 0.000 0.850 388 R HN 0.468 nan 8.270 nan 0.000 0.433 389 M N -0.060 119.584 119.600 0.072 0.000 2.108 389 M HA -0.164 4.316 4.480 0.000 0.000 0.261 389 M C 2.132 178.539 176.300 0.178 0.000 1.066 389 M CA 2.054 57.433 55.300 0.131 0.000 1.107 389 M CB -0.104 32.521 32.600 0.043 0.000 1.356 389 M HN 0.345 nan 8.290 nan 0.000 0.406 390 A N 0.109 122.962 122.820 0.055 0.000 1.902 390 A HA -0.210 4.110 4.320 0.000 0.000 0.217 390 A C 1.822 179.453 177.584 0.078 0.000 1.181 390 A CA 2.019 54.010 52.037 -0.077 0.000 0.623 390 A CB -0.804 17.928 19.000 -0.447 0.000 0.818 390 A HN 0.671 nan 8.150 nan 0.000 0.443 391 E N -0.424 119.832 120.200 0.094 0.000 2.106 391 E HA -0.170 4.180 4.350 0.000 0.000 0.192 391 E C 1.723 178.426 176.600 0.172 0.000 0.984 391 E CA 1.207 57.751 56.400 0.240 0.000 0.806 391 E CB -0.137 29.672 29.700 0.183 0.000 0.750 391 E HN 0.726 nan 8.360 nan 0.000 0.458 392 E N -0.287 119.977 120.200 0.107 0.000 2.482 392 E HA -0.071 4.279 4.350 0.000 0.000 0.196 392 E C -0.027 176.416 176.600 -0.262 0.000 1.047 392 E CA 0.473 56.843 56.400 -0.049 0.000 0.869 392 E CB 0.182 29.833 29.700 -0.082 0.000 0.836 392 E HN 0.307 nan 8.360 nan 0.000 0.520 393 H N -1.723 117.409 119.070 0.103 0.000 2.674 393 H HA 0.105 4.661 4.556 0.000 0.000 0.235 393 H C 0.916 176.339 175.328 0.158 0.000 1.330 393 H CA -0.084 56.036 56.048 0.119 0.000 1.052 393 H CB 0.545 30.376 29.762 0.116 0.000 1.954 393 H HN 0.033 nan 8.280 nan 0.000 0.566 394 S N -0.094 115.741 115.700 0.226 0.000 2.507 394 S HA -0.188 4.282 4.470 0.000 0.000 0.235 394 S C 1.737 176.465 174.600 0.213 0.000 0.988 394 S CA 0.949 59.280 58.200 0.218 0.000 0.944 394 S CB 0.049 63.341 63.200 0.153 0.000 0.762 394 S HN 0.734 nan 8.310 nan 0.000 0.526 395 E N -0.472 119.861 120.200 0.223 0.000 2.338 395 E HA -0.108 4.242 4.350 0.000 0.000 0.197 395 E C 1.347 178.217 176.600 0.451 0.000 1.007 395 E CA 0.804 57.364 56.400 0.267 0.000 0.849 395 E CB -0.262 29.540 29.700 0.171 0.000 0.774 395 E HN 0.651 nan 8.360 nan 0.000 0.506 396 F N 0.911 120.957 119.950 0.159 0.000 2.455 396 F HA 0.222 4.749 4.527 0.000 0.000 0.278 396 F C 0.284 176.013 175.800 -0.120 0.000 0.887 396 F CA -0.342 57.685 58.000 0.046 0.000 1.104 396 F CB 0.699 39.728 39.000 0.048 0.000 0.949 396 F HN -0.274 nan 8.300 nan 0.000 0.750 397 V N 3.621 123.465 119.914 -0.116 0.000 2.470 397 V HA 0.150 4.271 4.120 0.000 0.000 0.276 397 V C 1.151 177.138 176.094 -0.178 0.000 1.040 397 V CA 0.462 62.596 62.300 -0.276 0.000 1.008 397 V CB 0.757 32.491 31.823 -0.148 0.000 0.990 397 V HN 0.257 nan 8.190 nan 0.000 0.477 398 V N 1.933 121.645 119.914 -0.337 0.000 3.528 398 V HA 0.813 4.933 4.120 0.000 0.000 0.294 398 V C 0.660 176.679 176.094 -0.125 0.000 1.404 398 V CA 0.876 63.032 62.300 -0.240 0.000 1.065 398 V CB -0.095 31.498 31.823 -0.384 0.000 0.904 398 V HN 1.063 nan 8.190 nan 0.000 0.435 399 G N -0.099 108.491 108.800 -0.350 0.000 2.360 399 G HA2 0.470 4.431 3.960 0.000 0.000 0.276 399 G HA3 0.470 4.431 3.960 0.000 0.000 0.276 399 G C -1.875 172.428 174.900 -0.995 0.000 1.256 399 G CA -0.548 44.201 45.100 -0.585 0.000 0.890 399 G HN 0.163 nan 8.290 nan 0.000 0.486 400 F N -0.287 119.509 119.950 -0.257 0.000 2.588 400 F HA 0.658 5.185 4.527 0.000 0.000 0.310 400 F C -0.093 175.639 175.800 -0.114 0.000 1.082 400 F CA -1.041 56.849 58.000 -0.184 0.000 0.929 400 F CB 2.104 41.017 39.000 -0.147 0.000 1.254 400 F HN 0.175 nan 8.300 nan 0.000 0.455 401 I N 2.648 123.291 120.570 0.121 0.000 2.325 401 I HA 0.461 4.631 4.170 0.000 0.000 0.291 401 I C 0.018 176.234 176.117 0.165 0.000 1.019 401 I CA -0.055 61.316 61.300 0.117 0.000 1.302 401 I CB 0.407 38.459 38.000 0.087 0.000 1.401 401 I HN 0.704 nan 8.210 nan 0.000 0.485 402 S N 3.026 118.821 115.700 0.159 0.000 2.588 402 S HA 0.582 5.052 4.470 0.000 0.000 0.269 402 S C 0.323 174.983 174.600 0.100 0.000 1.157 402 S CA -0.301 57.977 58.200 0.130 0.000 0.824 402 S CB 1.430 64.721 63.200 0.151 0.000 1.126 402 S HN 0.641 nan 8.310 nan 0.000 0.464 403 G N -0.061 108.775 108.800 0.061 0.000 2.838 403 G HA2 0.488 4.449 3.960 0.000 0.000 0.210 403 G HA3 0.488 4.449 3.960 0.000 0.000 0.210 403 G C 0.118 175.035 174.900 0.029 0.000 1.153 403 G CA 0.218 45.346 45.100 0.046 0.000 0.778 403 G HN 0.840 nan 8.290 nan 0.000 0.539 404 S N -1.692 114.010 115.700 0.004 0.000 2.656 404 S HA 0.442 4.912 4.470 0.000 0.000 0.273 404 S C -0.713 173.782 174.600 -0.175 0.000 1.168 404 S CA -0.896 57.270 58.200 -0.057 0.000 0.817 404 S CB 1.861 65.024 63.200 -0.061 0.000 1.146 404 S HN 0.273 nan 8.310 nan 0.000 0.475 405 R N 1.430 121.737 120.500 -0.322 0.000 2.458 405 R HA 0.184 4.524 4.340 0.000 0.000 0.303 405 R C 0.802 176.869 176.300 -0.388 0.000 1.013 405 R CA 0.233 55.915 56.100 -0.697 0.000 1.026 405 R CB -0.043 30.000 30.300 -0.429 0.000 0.948 405 R HN 0.567 nan 8.270 nan 0.000 0.417 406 V N 0.251 119.979 119.914 -0.310 0.000 3.570 406 V HA 0.215 4.335 4.120 0.000 0.000 0.257 406 V C 0.501 176.490 176.094 -0.175 0.000 1.272 406 V CA 0.299 62.471 62.300 -0.214 0.000 1.079 406 V CB 0.840 32.465 31.823 -0.330 0.000 0.829 406 V HN 0.503 nan 8.190 nan 0.000 0.454 407 S N -0.099 115.605 115.700 0.007 0.000 2.537 407 S HA 0.626 5.097 4.470 0.000 0.000 0.301 407 S C 0.414 175.125 174.600 0.186 0.000 1.092 407 S CA -0.688 57.564 58.200 0.085 0.000 1.048 407 S CB 1.732 65.033 63.200 0.170 0.000 1.053 407 S HN 0.206 nan 8.310 nan 0.000 0.501 408 M N 2.300 121.991 119.600 0.150 0.000 2.441 408 M HA 0.224 4.705 4.480 0.000 0.000 0.244 408 M C 0.052 176.464 176.300 0.187 0.000 1.122 408 M CA 0.469 55.852 55.300 0.137 0.000 1.041 408 M CB -0.772 31.877 32.600 0.081 0.000 1.438 408 M HN 0.522 nan 8.290 nan 0.000 0.484 409 K N 1.733 122.299 120.400 0.277 0.000 2.349 409 K HA 0.131 4.452 4.320 0.000 0.000 0.289 409 K C -1.754 175.011 176.600 0.275 0.000 1.064 409 K CA -1.246 55.208 56.287 0.278 0.000 0.947 409 K CB 0.697 33.429 32.500 0.386 0.000 1.007 409 K HN -0.091 nan 8.250 nan 0.000 0.478 410 P HA -0.140 nan 4.420 nan 0.000 0.233 410 P C 0.455 177.815 177.300 0.101 0.000 1.167 410 P CA 0.774 63.968 63.100 0.157 0.000 0.770 410 P CB 0.257 32.024 31.700 0.112 0.000 0.837 411 E N -0.846 119.343 120.200 -0.018 0.000 2.482 411 E HA -0.041 4.309 4.350 0.000 0.000 0.196 411 E C -0.024 176.417 176.600 -0.264 0.000 1.047 411 E CA 0.266 56.573 56.400 -0.156 0.000 0.869 411 E CB -0.532 29.008 29.700 -0.266 0.000 0.836 411 E HN 0.231 nan 8.360 nan 0.000 0.520 412 F N 0.980 120.955 119.950 0.042 0.000 2.394 412 F HA 0.332 4.859 4.527 0.000 0.000 0.340 412 F C 0.490 176.240 175.800 -0.084 0.000 1.105 412 F CA -1.016 56.953 58.000 -0.052 0.000 1.124 412 F CB 0.842 39.857 39.000 0.024 0.000 1.145 412 F HN -0.209 nan 8.300 nan 0.000 0.505 413 L N 3.411 124.648 121.223 0.023 0.000 2.357 413 L HA 0.357 4.697 4.340 0.000 0.000 0.273 413 L C -0.645 176.134 176.870 -0.152 0.000 1.080 413 L CA -0.248 54.574 54.840 -0.029 0.000 0.803 413 L CB 0.753 42.767 42.059 -0.076 0.000 1.174 413 L HN 0.503 nan 8.230 nan 0.000 0.443 414 H N 3.041 122.208 119.070 0.162 0.000 2.587 414 H HA 0.590 5.146 4.556 0.000 0.000 0.325 414 H C -1.134 174.247 175.328 0.088 0.000 1.012 414 H CA -0.496 55.649 56.048 0.161 0.000 1.213 414 H CB 1.093 30.950 29.762 0.158 0.000 1.431 414 H HN 0.236 nan 8.280 nan 0.000 0.492 415 L N 3.052 124.362 121.223 0.145 0.000 2.322 415 L HA 0.466 4.806 4.340 0.000 0.000 0.281 415 L C -0.052 176.891 176.870 0.122 0.000 1.014 415 L CA -0.251 54.645 54.840 0.094 0.000 0.815 415 L CB 1.938 44.005 42.059 0.013 0.000 1.247 415 L HN 0.625 nan 8.230 nan 0.000 0.421 416 T N 4.211 118.835 114.554 0.117 0.000 2.864 416 T HA 0.502 4.852 4.350 0.000 0.000 0.299 416 T C -2.602 172.161 174.700 0.105 0.000 1.011 416 T CA -1.086 61.081 62.100 0.112 0.000 0.975 416 T CB 1.677 70.611 68.868 0.111 0.000 0.962 416 T HN 0.284 nan 8.240 nan 0.000 0.448 417 P HA 0.488 nan 4.420 nan 0.000 0.284 417 P C 0.517 177.874 177.300 0.097 0.000 1.292 417 P CA -0.154 63.003 63.100 0.095 0.000 0.800 417 P CB 0.568 32.318 31.700 0.083 0.000 1.188 418 G N -1.668 107.203 108.800 0.119 0.000 2.291 418 G HA2 -0.084 3.876 3.960 0.000 0.000 0.271 418 G HA3 -0.084 3.876 3.960 0.000 0.000 0.271 418 G C -0.532 174.552 174.900 0.307 0.000 1.099 418 G CA -0.216 44.957 45.100 0.121 0.000 0.919 418 G HN 0.472 nan 8.290 nan 0.000 0.496 419 V N 0.408 120.540 119.914 0.362 0.000 2.487 419 V HA 0.709 4.829 4.120 0.000 0.000 0.298 419 V C 0.196 176.389 176.094 0.165 0.000 1.028 419 V CA -0.524 61.937 62.300 0.269 0.000 0.860 419 V CB 1.795 33.724 31.823 0.177 0.000 0.991 419 V HN 0.539 nan 8.190 nan 0.000 0.427 420 Q N 2.342 122.229 119.800 0.146 0.000 2.495 420 Q HA 0.530 4.870 4.340 0.000 0.000 0.287 420 Q C 0.519 176.625 176.000 0.177 0.000 1.078 420 Q CA -0.921 54.946 55.803 0.108 0.000 0.793 420 Q CB 2.954 31.502 28.738 -0.316 0.000 1.459 420 Q HN 0.548 nan 8.270 nan 0.000 0.422 421 L N 0.140 121.414 121.223 0.086 0.000 2.079 421 L HA -0.122 4.218 4.340 0.000 0.000 0.210 421 L C 0.233 177.087 176.870 -0.027 0.000 1.081 421 L CA 1.584 56.362 54.840 -0.104 0.000 0.752 421 L CB -0.081 41.810 42.059 -0.280 0.000 0.896 421 L HN 0.547 nan 8.230 nan 0.000 0.433 422 E N -0.593 119.603 120.200 -0.007 0.000 2.212 422 E HA 0.517 4.867 4.350 0.000 0.000 0.268 422 E C -0.414 176.217 176.600 0.051 0.000 0.902 422 E CA -0.715 55.694 56.400 0.015 0.000 0.779 422 E CB 1.800 31.501 29.700 0.002 0.000 1.172 422 E HN 0.130 nan 8.360 nan 0.000 0.409 423 A N 1.943 124.805 122.820 0.070 0.000 2.520 423 A HA 0.548 4.868 4.320 0.000 0.000 0.235 423 A C 0.570 178.227 177.584 0.122 0.000 1.065 423 A CA 0.961 53.064 52.037 0.110 0.000 0.764 423 A CB 0.191 19.239 19.000 0.081 0.000 1.002 423 A HN 0.745 nan 8.150 nan 0.000 0.502 424 G N -0.711 108.201 108.800 0.187 0.000 2.392 424 G HA2 0.682 4.642 3.960 0.000 0.000 0.260 424 G HA3 0.682 4.642 3.960 0.000 0.000 0.260 424 G C -0.319 174.726 174.900 0.241 0.000 1.226 424 G CA 0.276 45.492 45.100 0.193 0.000 0.913 424 G HN 2.137 nan 8.290 nan 0.000 0.483 425 G N -0.938 108.019 108.800 0.262 0.000 2.489 425 G HA2 0.658 4.618 3.960 0.000 0.000 0.305 425 G HA3 0.658 4.618 3.960 0.000 0.000 0.305 425 G C -1.663 173.323 174.900 0.144 0.000 1.311 425 G CA 0.734 45.885 45.100 0.085 0.000 0.813 425 G HN 1.235 nan 8.290 nan 0.000 0.480 426 D N -1.946 118.469 120.400 0.025 0.000 2.666 426 D HA 0.357 4.997 4.640 0.000 0.000 0.252 426 D C 0.011 176.321 176.300 0.017 0.000 1.143 426 D CA -0.824 53.212 54.000 0.061 0.000 1.096 426 D CB 0.618 41.462 40.800 0.074 0.000 1.260 426 D HN 0.119 nan 8.370 nan 0.000 0.633 427 N N -1.055 117.655 118.700 0.016 0.000 2.295 427 N HA 0.202 4.942 4.740 0.000 0.000 0.221 427 N C -0.283 175.222 175.510 -0.008 0.000 1.129 427 N CA 0.125 53.178 53.050 0.004 0.000 0.836 427 N CB 0.354 38.847 38.487 0.009 0.000 1.040 427 N HN 0.352 nan 8.380 nan 0.000 0.494 428 L N -0.934 120.278 121.223 -0.018 0.000 3.186 428 L HA 0.328 4.668 4.340 0.000 0.000 0.317 428 L C 0.898 177.742 176.870 -0.043 0.000 1.296 428 L CA -0.340 54.484 54.840 -0.027 0.000 0.870 428 L CB 0.583 42.628 42.059 -0.023 0.000 1.302 428 L HN 0.125 nan 8.230 nan 0.000 0.590 429 G N -0.033 108.736 108.800 -0.051 0.000 2.176 429 G HA2 -0.335 3.625 3.960 0.000 0.000 0.253 429 G HA3 -0.335 3.625 3.960 0.000 0.000 0.253 429 G C 0.252 175.089 174.900 -0.104 0.000 0.979 429 G CA 0.236 45.297 45.100 -0.066 0.000 0.641 429 G HN 0.416 nan 8.290 nan 0.000 0.530 430 Q N 1.033 120.747 119.800 -0.144 0.000 2.352 430 Q HA 0.598 4.938 4.340 0.000 0.000 0.260 430 Q C 0.236 176.021 176.000 -0.358 0.000 0.976 430 Q CA 0.526 56.167 55.803 -0.270 0.000 0.881 430 Q CB 0.356 28.888 28.738 -0.344 0.000 1.235 430 Q HN 0.582 nan 8.270 nan 0.000 0.419 431 Q N 2.626 122.194 119.800 -0.388 0.000 2.353 431 Q HA 0.434 4.774 4.340 0.000 0.000 0.268 431 Q C -1.374 174.400 176.000 -0.376 0.000 1.045 431 Q CA -0.725 54.900 55.803 -0.298 0.000 0.811 431 Q CB 1.734 30.398 28.738 -0.124 0.000 1.305 431 Q HN 0.583 nan 8.270 nan 0.000 0.447 432 Y N 0.746 121.063 120.300 0.029 0.000 2.393 432 Y HA 0.440 4.990 4.550 0.000 0.000 0.341 432 Y C 0.107 176.033 175.900 0.043 0.000 0.988 432 Y CA -0.756 57.368 58.100 0.040 0.000 1.078 432 Y CB 1.604 40.093 38.460 0.048 0.000 1.203 432 Y HN 0.515 nan 8.280 nan 0.000 0.453 433 N N 0.085 118.922 118.700 0.228 0.000 2.312 433 N HA 0.344 5.084 4.740 0.000 0.000 0.296 433 N C -0.996 174.604 175.510 0.150 0.000 1.193 433 N CA -0.644 52.495 53.050 0.148 0.000 0.773 433 N CB 2.205 40.752 38.487 0.100 0.000 1.435 433 N HN 0.632 nan 8.380 nan 0.000 0.484 434 S N 0.249 116.014 115.700 0.108 0.000 2.585 434 S HA 0.220 4.690 4.470 0.000 0.000 0.273 434 S C -1.763 172.902 174.600 0.109 0.000 1.339 434 S CA -0.703 57.555 58.200 0.096 0.000 1.028 434 S CB 1.353 64.587 63.200 0.056 0.000 0.906 434 S HN 0.294 nan 8.310 nan 0.000 0.528 435 P HA -0.162 nan 4.420 nan 0.000 0.216 435 P C 1.727 179.085 177.300 0.096 0.000 1.153 435 P CA 1.327 64.505 63.100 0.130 0.000 0.858 435 P CB -0.007 31.780 31.700 0.145 0.000 0.789 436 Q N 0.580 120.421 119.800 0.067 0.000 2.061 436 Q HA -0.239 4.102 4.340 0.000 0.000 0.204 436 Q C 2.161 178.186 176.000 0.043 0.000 0.984 436 Q CA 2.081 57.912 55.803 0.046 0.000 0.846 436 Q CB -1.109 27.646 28.738 0.028 0.000 0.902 436 Q HN 0.098 nan 8.270 nan 0.000 0.421 437 E N -0.634 119.594 120.200 0.046 0.000 2.058 437 E HA -0.148 4.202 4.350 0.000 0.000 0.194 437 E C 1.876 178.503 176.600 0.046 0.000 0.997 437 E CA 2.090 58.515 56.400 0.041 0.000 0.801 437 E CB -0.414 29.314 29.700 0.047 0.000 0.746 437 E HN 0.345 nan 8.360 nan 0.000 0.450 438 V N -1.208 118.746 119.914 0.066 0.000 2.535 438 V HA -0.044 4.076 4.120 0.000 0.000 0.246 438 V C 2.102 178.238 176.094 0.070 0.000 1.045 438 V CA 1.178 63.519 62.300 0.068 0.000 1.058 438 V CB -0.336 31.541 31.823 0.089 0.000 0.689 438 V HN 0.191 nan 8.190 nan 0.000 0.461 439 I N 1.836 122.458 120.570 0.087 0.000 2.296 439 I HA 0.147 4.317 4.170 0.000 0.000 0.242 439 I C 2.761 178.916 176.117 0.063 0.000 1.087 439 I CA 1.668 63.028 61.300 0.101 0.000 1.393 439 I CB -1.950 36.134 38.000 0.140 0.000 1.093 439 I HN 0.402 nan 8.210 nan 0.000 0.421 440 G N 0.911 109.737 108.800 0.043 0.000 2.464 440 G HA2 -0.236 3.724 3.960 0.000 0.000 0.214 440 G HA3 -0.236 3.724 3.960 0.000 0.000 0.214 440 G C 1.824 176.724 174.900 -0.000 0.000 1.218 440 G CA 0.660 45.766 45.100 0.009 0.000 0.794 440 G HN 0.267 nan 8.290 nan 0.000 0.542 441 K N 0.032 120.435 120.400 0.005 0.000 2.007 441 K HA 0.049 4.369 4.320 0.000 0.000 0.206 441 K C 2.656 179.252 176.600 -0.008 0.000 1.047 441 K CA 0.558 56.843 56.287 -0.003 0.000 0.937 441 K CB -0.057 32.444 32.500 0.002 0.000 0.718 441 K HN 0.111 nan 8.250 nan 0.000 0.438 442 R N -0.888 119.612 120.500 -0.001 0.000 2.275 442 R HA 0.047 4.387 4.340 0.000 0.000 0.199 442 R C 0.887 177.165 176.300 -0.037 0.000 0.989 442 R CA 0.638 56.728 56.100 -0.016 0.000 1.016 442 R CB 0.355 30.653 30.300 -0.003 0.000 0.918 442 R HN 0.505 nan 8.270 nan 0.000 0.473 443 G N 1.204 109.995 108.800 -0.016 0.000 2.143 443 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 443 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 443 G C 0.124 175.014 174.900 -0.017 0.000 0.991 443 G CA 0.498 45.585 45.100 -0.022 0.000 0.689 443 G HN 0.369 nan 8.290 nan 0.000 0.522 444 S N -0.968 114.748 115.700 0.027 0.000 2.624 444 S HA 0.504 4.975 4.470 0.000 0.000 0.263 444 S C 1.246 175.962 174.600 0.193 0.000 1.287 444 S CA 0.379 58.639 58.200 0.099 0.000 0.990 444 S CB 0.728 63.996 63.200 0.113 0.000 0.950 444 S HN 0.204 nan 8.310 nan 0.000 0.561 445 D N 0.761 121.311 120.400 0.250 0.000 2.338 445 D HA 0.288 4.928 4.640 0.000 0.000 0.224 445 D C 0.050 176.451 176.300 0.168 0.000 0.967 445 D CA 0.825 54.990 54.000 0.275 0.000 0.896 445 D CB 0.205 41.145 40.800 0.234 0.000 1.028 445 D HN 0.425 nan 8.370 nan 0.000 0.493 446 I N 1.643 122.281 120.570 0.113 0.000 2.582 446 I HA 0.274 4.445 4.170 0.000 0.000 0.292 446 I C -0.407 175.770 176.117 0.100 0.000 1.066 446 I CA -1.109 60.235 61.300 0.073 0.000 1.053 446 I CB 2.751 40.755 38.000 0.006 0.000 1.241 446 I HN -0.174 nan 8.210 nan 0.000 0.421 447 I N 4.064 124.698 120.570 0.107 0.000 2.396 447 I HA 0.544 4.715 4.170 0.000 0.000 0.292 447 I C -0.704 175.452 176.117 0.065 0.000 0.999 447 I CA -0.346 61.017 61.300 0.103 0.000 1.310 447 I CB 1.084 39.165 38.000 0.135 0.000 1.404 447 I HN 0.371 nan 8.210 nan 0.000 0.496 448 I N 6.666 127.273 120.570 0.061 0.000 2.312 448 I HA 0.388 4.558 4.170 0.000 0.000 0.290 448 I C -0.628 175.482 176.117 -0.012 0.000 1.008 448 I CA -0.751 60.569 61.300 0.033 0.000 1.226 448 I CB 1.621 39.664 38.000 0.072 0.000 1.371 448 I HN 0.392 nan 8.210 nan 0.000 0.468 449 V N 5.902 125.757 119.914 -0.098 0.000 2.444 449 V HA 0.507 4.627 4.120 0.000 0.000 0.294 449 V C 0.637 176.624 176.094 -0.179 0.000 1.022 449 V CA -0.326 61.847 62.300 -0.211 0.000 0.850 449 V CB 1.277 32.784 31.823 -0.528 0.000 0.992 449 V HN 0.943 nan 8.190 nan 0.000 0.426 450 G N 3.408 112.139 108.800 -0.115 0.000 2.543 450 G HA2 0.075 4.036 3.960 0.000 0.000 0.221 450 G HA3 0.075 4.036 3.960 0.000 0.000 0.221 450 G C 1.135 175.973 174.900 -0.103 0.000 1.902 450 G CA -0.115 44.935 45.100 -0.082 0.000 0.838 450 G HN 0.551 nan 8.290 nan 0.000 0.650 451 R N 0.371 120.836 120.500 -0.059 0.000 2.152 451 R HA -0.020 4.320 4.340 0.000 0.000 0.232 451 R C 2.640 178.879 176.300 -0.102 0.000 1.117 451 R CA 0.970 57.036 56.100 -0.056 0.000 0.981 451 R CB -0.437 29.860 30.300 -0.005 0.000 0.870 451 R HN 0.395 nan 8.270 nan 0.000 0.451 452 G N 0.519 109.208 108.800 -0.185 0.000 2.462 452 G HA2 -0.215 3.746 3.960 0.000 0.000 0.220 452 G HA3 -0.215 3.746 3.960 0.000 0.000 0.220 452 G C 1.313 176.170 174.900 -0.071 0.000 1.121 452 G CA 0.730 45.744 45.100 -0.144 0.000 0.758 452 G HN 0.218 nan 8.290 nan 0.000 0.559 453 I N 0.445 120.915 120.570 -0.167 0.000 2.899 453 I HA 0.135 4.305 4.170 0.000 0.000 0.257 453 I C 2.535 178.620 176.117 -0.052 0.000 1.115 453 I CA 0.269 61.518 61.300 -0.086 0.000 1.451 453 I CB -0.070 37.844 38.000 -0.144 0.000 1.251 453 I HN 0.192 nan 8.210 nan 0.000 0.456 454 I N -1.734 118.796 120.570 -0.067 0.000 2.676 454 I HA -0.074 4.096 4.170 0.000 0.000 0.259 454 I C 1.723 177.823 176.117 -0.028 0.000 1.194 454 I CA 1.267 62.540 61.300 -0.045 0.000 1.473 454 I CB -0.329 37.643 38.000 -0.046 0.000 1.096 454 I HN -0.004 nan 8.210 nan 0.000 0.443 455 S N 1.243 116.928 115.700 -0.025 0.000 2.575 455 S HA 0.450 4.920 4.470 0.000 0.000 0.215 455 S C 1.075 175.672 174.600 -0.006 0.000 0.966 455 S CA 0.086 58.279 58.200 -0.013 0.000 0.911 455 S CB -0.109 63.084 63.200 -0.012 0.000 0.780 455 S HN 0.580 nan 8.310 nan 0.000 0.514 456 A N 1.182 124.000 122.820 -0.002 0.000 2.371 456 A HA 0.730 5.051 4.320 0.000 0.000 0.257 456 A C 1.511 179.097 177.584 0.004 0.000 1.089 456 A CA 0.104 52.146 52.037 0.009 0.000 0.794 456 A CB 0.075 19.091 19.000 0.028 0.000 1.029 456 A HN 0.321 nan 8.150 nan 0.000 0.488 457 A N 0.788 123.611 122.820 0.004 0.000 1.940 457 A HA -0.027 4.293 4.320 0.000 0.000 0.219 457 A C 0.867 178.452 177.584 0.001 0.000 1.176 457 A CA 2.028 54.065 52.037 0.001 0.000 0.631 457 A CB -0.197 18.804 19.000 0.001 0.000 0.814 457 A HN 0.780 nan 8.150 nan 0.000 0.446 458 D N -1.755 118.647 120.400 0.004 0.000 2.454 458 D HA 0.396 5.036 4.640 0.000 0.000 0.247 458 D C 0.933 177.237 176.300 0.005 0.000 1.129 458 D CA -0.488 53.514 54.000 0.002 0.000 0.877 458 D CB 0.630 41.431 40.800 0.002 0.000 1.082 458 D HN 0.185 nan 8.370 nan 0.000 0.537 459 R N 1.959 122.458 120.500 -0.002 0.000 2.075 459 R HA -0.081 4.259 4.340 0.000 0.000 0.232 459 R C 1.783 178.081 176.300 -0.004 0.000 1.126 459 R CA 0.741 56.838 56.100 -0.006 0.000 0.963 459 R CB -0.031 30.256 30.300 -0.021 0.000 0.858 459 R HN 0.343 nan 8.270 nan 0.000 0.435 460 L N 1.519 122.736 121.223 -0.010 0.000 2.056 460 L HA -0.147 4.194 4.340 0.000 0.000 0.207 460 L C 2.189 179.061 176.870 0.003 0.000 1.078 460 L CA 1.826 56.659 54.840 -0.013 0.000 0.749 460 L CB -0.500 41.547 42.059 -0.020 0.000 0.901 460 L HN 0.165 nan 8.230 nan 0.000 0.433 461 E N -0.583 119.622 120.200 0.007 0.000 2.085 461 E HA -0.254 4.096 4.350 0.000 0.000 0.194 461 E C 2.074 178.694 176.600 0.033 0.000 0.994 461 E CA 1.249 57.657 56.400 0.013 0.000 0.801 461 E CB -0.168 29.536 29.700 0.007 0.000 0.743 461 E HN 0.605 nan 8.360 nan 0.000 0.453 462 A N 1.341 124.194 122.820 0.055 0.000 1.877 462 A HA -0.134 4.186 4.320 0.000 0.000 0.216 462 A C 2.459 180.168 177.584 0.209 0.000 1.186 462 A CA 2.030 54.146 52.037 0.131 0.000 0.620 462 A CB -0.995 18.087 19.000 0.137 0.000 0.822 462 A HN 0.437 nan 8.150 nan 0.000 0.443 463 A N -0.504 122.385 122.820 0.116 0.000 1.892 463 A HA -0.207 4.114 4.320 0.000 0.000 0.218 463 A C 1.963 179.610 177.584 0.105 0.000 1.188 463 A CA 1.869 53.963 52.037 0.095 0.000 0.631 463 A CB -0.502 18.500 19.000 0.003 0.000 0.822 463 A HN 0.491 nan 8.150 nan 0.000 0.447 464 E N -0.582 119.653 120.200 0.059 0.000 2.106 464 E HA -0.152 4.198 4.350 0.000 0.000 0.192 464 E C 2.085 178.713 176.600 0.046 0.000 0.984 464 E CA 1.169 57.593 56.400 0.039 0.000 0.806 464 E CB -0.383 29.325 29.700 0.013 0.000 0.750 464 E HN 0.736 nan 8.360 nan 0.000 0.458 465 M N -0.505 119.114 119.600 0.031 0.000 2.086 465 M HA -0.192 4.289 4.480 0.000 0.000 0.261 465 M C 2.120 178.377 176.300 -0.071 0.000 1.067 465 M CA 1.515 56.787 55.300 -0.046 0.000 1.116 465 M CB -0.428 32.097 32.600 -0.125 0.000 1.348 465 M HN 0.103 nan 8.290 nan 0.000 0.407 466 Y N -0.365 119.948 120.300 0.021 0.000 2.181 466 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 466 Y C 2.630 178.571 175.900 0.068 0.000 1.146 466 Y CA 1.605 59.727 58.100 0.036 0.000 1.164 466 Y CB -0.476 37.994 38.460 0.017 0.000 0.982 466 Y HN 0.182 nan 8.280 nan 0.000 0.515 467 R N 0.903 121.524 120.500 0.202 0.000 2.073 467 R HA -0.193 4.147 4.340 0.000 0.000 0.234 467 R C 2.000 178.420 176.300 0.200 0.000 1.134 467 R CA 1.857 58.057 56.100 0.167 0.000 0.952 467 R CB -0.129 30.220 30.300 0.082 0.000 0.850 467 R HN 0.284 nan 8.270 nan 0.000 0.433 468 K N -0.029 120.457 120.400 0.142 0.000 2.002 468 K HA -0.097 4.223 4.320 0.000 0.000 0.209 468 K C 2.196 178.901 176.600 0.175 0.000 1.048 468 K CA 1.404 57.787 56.287 0.159 0.000 0.930 468 K CB -0.233 32.318 32.500 0.085 0.000 0.714 468 K HN 0.223 nan 8.250 nan 0.000 0.438 469 A N 1.720 124.602 122.820 0.103 0.000 1.873 469 A HA -0.211 4.109 4.320 0.000 0.000 0.218 469 A C 2.416 180.087 177.584 0.144 0.000 1.193 469 A CA 2.242 54.327 52.037 0.080 0.000 0.629 469 A CB -0.903 18.093 19.000 -0.005 0.000 0.826 469 A HN 0.374 nan 8.150 nan 0.000 0.447 470 A N -1.914 121.027 122.820 0.202 0.000 1.930 470 A HA -0.151 4.169 4.320 0.000 0.000 0.217 470 A C 2.131 179.899 177.584 0.308 0.000 1.175 470 A CA 1.290 53.471 52.037 0.239 0.000 0.627 470 A CB -0.797 18.358 19.000 0.257 0.000 0.815 470 A HN 0.850 nan 8.150 nan 0.000 0.443 471 W N 0.998 122.399 121.300 0.168 0.000 2.407 471 W HA -0.114 4.546 4.660 0.000 0.000 0.305 471 W C 1.747 178.397 176.519 0.218 0.000 1.196 471 W CA 1.674 59.156 57.345 0.229 0.000 1.311 471 W CB -0.042 29.525 29.460 0.180 0.000 1.135 471 W HN 0.419 nan 8.180 nan 0.000 0.514 472 E N 0.556 120.880 120.200 0.207 0.000 2.077 472 E HA -0.193 4.157 4.350 0.000 0.000 0.193 472 E C 2.247 178.831 176.600 -0.027 0.000 0.989 472 E CA 1.492 57.928 56.400 0.059 0.000 0.800 472 E CB -0.905 28.848 29.700 0.087 0.000 0.746 472 E HN 0.284 nan 8.360 nan 0.000 0.452 473 A N 0.997 123.834 122.820 0.028 0.000 1.933 473 A HA -0.212 4.108 4.320 0.000 0.000 0.218 473 A C 2.122 179.690 177.584 -0.026 0.000 1.175 473 A CA 1.545 53.588 52.037 0.010 0.000 0.628 473 A CB -0.783 18.253 19.000 0.060 0.000 0.814 473 A HN 0.392 nan 8.150 nan 0.000 0.444 474 Y N 0.471 120.668 120.300 -0.171 0.000 2.163 474 Y HA -0.110 4.440 4.550 0.000 0.000 0.288 474 Y C 1.839 177.502 175.900 -0.396 0.000 1.136 474 Y CA 1.633 59.555 58.100 -0.298 0.000 1.147 474 Y CB -0.443 37.772 38.460 -0.409 0.000 0.987 474 Y HN 0.184 nan 8.280 nan 0.000 0.509 475 L N 0.326 121.097 121.223 -0.754 0.000 2.042 475 L HA -0.246 4.094 4.340 0.000 0.000 0.210 475 L C 2.838 179.436 176.870 -0.453 0.000 1.076 475 L CA 1.814 56.219 54.840 -0.726 0.000 0.749 475 L CB -0.987 40.820 42.059 -0.419 0.000 0.893 475 L HN 0.468 nan 8.230 nan 0.000 0.432 476 S N -0.254 115.272 115.700 -0.289 0.000 2.419 476 S HA -0.240 4.230 4.470 0.000 0.000 0.235 476 S C 2.054 176.537 174.600 -0.195 0.000 1.019 476 S CA 1.028 59.116 58.200 -0.187 0.000 0.982 476 S CB -0.364 62.769 63.200 -0.111 0.000 0.789 476 S HN 0.372 nan 8.310 nan 0.000 0.490 477 R N 0.113 120.463 120.500 -0.249 0.000 2.189 477 R HA 0.301 4.641 4.340 0.000 0.000 0.218 477 R C 0.636 176.791 176.300 -0.241 0.000 1.074 477 R CA 0.336 56.310 56.100 -0.209 0.000 0.991 477 R CB -0.247 29.945 30.300 -0.182 0.000 0.883 477 R HN 0.447 nan 8.270 nan 0.000 0.457 478 L N 0.000 121.016 121.223 -0.346 0.000 2.949 478 L HA 0.000 4.340 4.340 0.000 0.000 0.249 478 L CA 0.000 54.661 54.840 -0.298 0.000 0.813 478 L CB 0.000 41.817 42.059 -0.403 0.000 0.961 478 L HN 0.000 nan 8.230 nan 0.000 0.502