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 2qcl_1_B DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFEN 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 0.000 176.293 176.300 -0.011 0.000 1.140 223 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 223 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 224 E N 1.638 121.819 120.200 -0.031 0.000 2.227 224 E HA 0.870 5.224 4.350 0.007 0.000 0.282 224 E C -1.315 175.255 176.600 -0.050 0.000 1.015 224 E CA -0.141 56.233 56.400 -0.043 0.000 0.823 224 E CB 1.104 30.754 29.700 -0.083 0.000 1.081 224 E HN 0.712 nan 8.360 nan 0.000 0.396 225 L N 2.616 123.821 121.223 -0.030 0.000 2.342 225 L HA 0.448 4.792 4.340 0.007 0.000 0.271 225 L C 0.202 177.048 176.870 -0.040 0.000 1.008 225 L CA -1.059 53.767 54.840 -0.022 0.000 0.818 225 L CB 1.907 43.977 42.059 0.018 0.000 1.296 225 L HN 0.649 nan 8.230 nan 0.000 0.427 226 S N 0.674 116.357 115.700 -0.029 0.000 2.580 226 S HA 0.121 4.595 4.470 0.007 0.000 0.266 226 S C 1.044 175.680 174.600 0.060 0.000 1.354 226 S CA -0.150 58.054 58.200 0.006 0.000 1.008 226 S CB 0.282 63.529 63.200 0.079 0.000 0.898 226 S HN 0.455 nan 8.310 nan 0.000 0.555 227 F N 1.140 121.211 119.950 0.203 0.000 2.126 227 F HA 0.027 4.557 4.527 0.006 0.000 0.299 227 F C 2.840 178.700 175.800 0.099 0.000 1.096 227 F CA 0.936 58.992 58.000 0.093 0.000 1.255 227 F CB -1.062 37.955 39.000 0.028 0.000 0.997 227 F HN 0.807 nan 8.300 nan 0.000 0.479 228 G N -0.015 108.969 108.800 0.306 0.000 2.469 228 G HA2 -0.291 3.673 3.960 0.007 0.000 0.219 228 G HA3 -0.291 3.673 3.960 0.007 0.000 0.219 228 G C 1.827 176.808 174.900 0.136 0.000 1.150 228 G CA 1.008 46.225 45.100 0.196 0.000 0.763 228 G HN 0.459 nan 8.290 nan 0.000 0.561 229 A N 0.739 123.630 122.820 0.119 0.000 1.873 229 A HA 0.007 4.331 4.320 0.007 0.000 0.215 229 A C 2.434 180.066 177.584 0.080 0.000 1.186 229 A CA 1.667 53.752 52.037 0.080 0.000 0.616 229 A CB -0.441 18.594 19.000 0.058 0.000 0.823 229 A HN 0.350 nan 8.150 nan 0.000 0.442 230 R N -0.431 120.133 120.500 0.107 0.000 2.127 230 R HA -0.121 4.223 4.340 0.007 0.000 0.238 230 R C 2.304 178.652 176.300 0.081 0.000 1.134 230 R CA 1.100 57.261 56.100 0.101 0.000 0.975 230 R CB -0.486 29.908 30.300 0.156 0.000 0.865 230 R HN 0.527 nan 8.270 nan 0.000 0.447 231 A N 1.105 123.983 122.820 0.097 0.000 2.024 231 A HA -0.180 4.144 4.320 0.007 0.000 0.220 231 A C 1.458 179.068 177.584 0.043 0.000 1.164 231 A CA 1.354 53.433 52.037 0.069 0.000 0.643 231 A CB -0.153 18.896 19.000 0.082 0.000 0.806 231 A HN 0.353 nan 8.150 nan 0.000 0.451 232 E N -0.729 119.497 120.200 0.042 0.000 2.481 232 E HA 0.234 4.588 4.350 0.007 0.000 0.198 232 E C -0.526 176.081 176.600 0.012 0.000 1.027 232 E CA -0.485 55.930 56.400 0.025 0.000 0.900 232 E CB 0.082 29.800 29.700 0.030 0.000 0.993 232 E HN 0.542 nan 8.360 nan 0.000 0.482 233 L N 1.956 123.184 121.223 0.009 0.000 2.514 233 L HA -0.015 4.329 4.340 0.007 0.000 0.280 233 L C -1.347 175.510 176.870 -0.022 0.000 1.223 233 L CA -1.045 53.791 54.840 -0.007 0.000 0.864 233 L CB 0.162 42.212 42.059 -0.016 0.000 1.118 233 L HN -0.122 nan 8.230 nan 0.000 0.494 234 P HA -0.183 nan 4.420 nan 0.000 0.216 234 P C 0.750 178.022 177.300 -0.047 0.000 1.157 234 P CA 1.634 64.716 63.100 -0.030 0.000 0.880 234 P CB 0.131 31.816 31.700 -0.025 0.000 0.791 235 R N -1.604 118.859 120.500 -0.062 0.000 2.388 235 R HA 0.199 4.543 4.340 0.007 0.000 0.247 235 R C 0.381 176.616 176.300 -0.108 0.000 0.931 235 R CA -0.584 55.465 56.100 -0.085 0.000 1.082 235 R CB -0.446 29.795 30.300 -0.099 0.000 1.135 235 R HN 0.189 nan 8.270 nan 0.000 0.525 236 I N 1.371 121.890 120.570 -0.085 0.000 2.588 236 I HA -0.077 4.096 4.170 0.007 0.000 0.283 236 I C 0.513 176.598 176.117 -0.053 0.000 1.119 236 I CA -0.279 60.977 61.300 -0.073 0.000 1.419 236 I CB 0.220 38.197 38.000 -0.038 0.000 1.394 236 I HN 0.128 nan 8.210 nan 0.000 0.562 237 H N 8.997 127.992 119.070 -0.124 0.000 2.652 237 H HA 0.202 4.762 4.556 0.007 0.000 0.349 237 H C -1.934 173.340 175.328 -0.091 0.000 1.099 237 H CA -1.639 54.340 56.048 -0.114 0.000 1.417 237 H CB 1.380 31.069 29.762 -0.122 0.000 1.457 237 H HN 0.440 nan 8.280 nan 0.000 0.568 238 P HA -0.218 nan 4.420 nan 0.000 0.216 238 P C 1.697 179.081 177.300 0.140 0.000 1.154 238 P CA 0.950 64.033 63.100 -0.028 0.000 0.865 238 P CB 0.238 31.847 31.700 -0.151 0.000 0.789 239 V N -0.404 119.712 119.914 0.338 0.000 2.358 239 V HA -0.234 3.890 4.120 0.007 0.000 0.246 239 V C 2.193 178.321 176.094 0.056 0.000 1.047 239 V CA 2.338 64.739 62.300 0.168 0.000 1.035 239 V CB -1.325 30.542 31.823 0.074 0.000 0.658 239 V HN 0.068 nan 8.190 nan 0.000 0.452 240 A N -1.151 121.697 122.820 0.047 0.000 1.898 240 A HA -0.200 4.124 4.320 0.007 0.000 0.216 240 A C 2.553 180.143 177.584 0.009 0.000 1.181 240 A CA 2.213 54.241 52.037 -0.016 0.000 0.620 240 A CB -1.001 17.980 19.000 -0.031 0.000 0.819 240 A HN 0.565 nan 8.150 nan 0.000 0.442 241 S N -0.417 115.302 115.700 0.033 0.000 2.368 241 S HA -0.222 4.252 4.470 0.007 0.000 0.225 241 S C 2.126 176.747 174.600 0.036 0.000 1.030 241 S CA 2.005 60.224 58.200 0.033 0.000 0.999 241 S CB -0.329 62.887 63.200 0.027 0.000 0.844 241 S HN 0.626 nan 8.310 nan 0.000 0.459 242 K N 0.107 120.531 120.400 0.040 0.000 2.057 242 K HA -0.116 4.208 4.320 0.007 0.000 0.207 242 K C 2.157 178.770 176.600 0.022 0.000 1.049 242 K CA 1.552 57.860 56.287 0.036 0.000 0.931 242 K CB -0.392 32.135 32.500 0.045 0.000 0.714 242 K HN 0.376 nan 8.250 nan 0.000 0.440 243 L N 1.538 122.764 121.223 0.006 0.000 1.994 243 L HA -0.129 4.215 4.340 0.007 0.000 0.208 243 L C 1.983 178.831 176.870 -0.038 0.000 1.071 243 L CA 1.611 56.438 54.840 -0.021 0.000 0.745 243 L CB -0.517 41.510 42.059 -0.053 0.000 0.892 243 L HN 0.251 nan 8.230 nan 0.000 0.431 244 L N -0.837 120.373 121.223 -0.023 0.000 2.083 244 L HA -0.192 4.152 4.340 0.007 0.000 0.209 244 L C 2.795 179.705 176.870 0.067 0.000 1.083 244 L CA 1.263 56.104 54.840 0.001 0.000 0.752 244 L CB -0.440 41.664 42.059 0.076 0.000 0.899 244 L HN 0.256 nan 8.230 nan 0.000 0.433 245 R N -0.080 120.458 120.500 0.062 0.000 2.075 245 R HA -0.141 4.203 4.340 0.007 0.000 0.232 245 R C 2.236 178.575 176.300 0.064 0.000 1.126 245 R CA 1.463 57.610 56.100 0.078 0.000 0.963 245 R CB -0.396 29.940 30.300 0.060 0.000 0.858 245 R HN 0.307 nan 8.270 nan 0.000 0.435 246 L N -1.698 119.547 121.223 0.036 0.000 2.156 246 L HA 0.027 4.370 4.340 0.007 0.000 0.208 246 L C 2.075 178.950 176.870 0.009 0.000 1.095 246 L CA 1.475 56.331 54.840 0.026 0.000 0.770 246 L CB -0.632 41.444 42.059 0.029 0.000 0.914 246 L HN -0.006 nan 8.230 nan 0.000 0.439 247 M N -0.306 119.288 119.600 -0.010 0.000 2.065 247 M HA -0.236 4.248 4.480 0.007 0.000 0.259 247 M C 2.525 178.882 176.300 0.094 0.000 1.071 247 M CA 2.184 57.465 55.300 -0.032 0.000 1.109 247 M CB -0.462 31.996 32.600 -0.237 0.000 1.313 247 M HN 0.376 nan 8.290 nan 0.000 0.408 248 Q N 0.745 120.689 119.800 0.240 0.000 2.061 248 Q HA -0.213 4.131 4.340 0.007 0.000 0.204 248 Q C 1.895 177.989 176.000 0.156 0.000 0.984 248 Q CA 2.023 58.042 55.803 0.360 0.000 0.846 248 Q CB -0.231 28.700 28.738 0.321 0.000 0.902 248 Q HN 0.378 nan 8.270 nan 0.000 0.421 249 K N -0.191 120.257 120.400 0.079 0.000 2.057 249 K HA -0.161 4.163 4.320 0.007 0.000 0.207 249 K C 1.385 177.961 176.600 -0.041 0.000 1.049 249 K CA 1.586 57.892 56.287 0.031 0.000 0.931 249 K CB 0.003 32.521 32.500 0.030 0.000 0.714 249 K HN 0.064 nan 8.250 nan 0.000 0.440 250 K N 0.522 120.866 120.400 -0.094 0.000 2.404 250 K HA 0.040 4.363 4.320 0.007 0.000 0.194 250 K C -0.696 175.687 176.600 -0.362 0.000 1.023 250 K CA 0.205 56.399 56.287 -0.155 0.000 1.094 250 K CB 0.477 32.922 32.500 -0.091 0.000 0.841 250 K HN 0.207 nan 8.250 nan 0.000 0.523 251 E N 1.233 121.045 120.200 -0.647 0.000 2.210 251 E HA -0.211 4.143 4.350 0.007 0.000 0.201 251 E C -0.612 175.233 176.600 -1.259 0.000 1.339 251 E CA 0.530 55.915 56.400 -1.692 0.000 0.699 251 E CB -1.458 27.397 29.700 -1.408 0.000 1.126 251 E HN 0.155 nan 8.360 nan 0.000 0.355 252 T N 0.822 114.991 114.554 -0.642 0.000 3.032 252 T HA 0.404 4.758 4.350 0.007 0.000 0.312 252 T C -0.723 174.030 174.700 0.089 0.000 1.078 252 T CA -0.665 61.359 62.100 -0.127 0.000 1.028 252 T CB 0.860 69.669 68.868 -0.099 0.000 1.091 252 T HN 0.277 nan 8.240 nan 0.000 0.457 253 N N 4.526 123.362 118.700 0.226 0.000 2.497 253 N HA 0.215 4.958 4.740 0.007 0.000 0.284 253 N C -0.723 174.840 175.510 0.089 0.000 1.459 253 N CA -0.510 52.590 53.050 0.084 0.000 0.899 253 N CB 0.304 38.854 38.487 0.106 0.000 1.316 253 N HN 0.409 nan 8.380 nan 0.000 0.500 254 L N 0.611 121.879 121.223 0.075 0.000 2.296 254 L HA 0.542 4.885 4.340 0.007 0.000 0.286 254 L C -0.852 176.029 176.870 0.019 0.000 1.023 254 L CA -0.939 53.938 54.840 0.062 0.000 0.812 254 L CB 1.340 43.441 42.059 0.070 0.000 1.223 254 L HN 0.298 nan 8.230 nan 0.000 0.421 255 C N 6.761 126.076 119.300 0.025 0.000 2.281 255 C HA 0.579 5.043 4.460 0.007 0.000 0.323 255 C C -0.226 174.755 174.990 -0.015 0.000 1.270 255 C CA -1.024 58.008 59.018 0.025 0.000 1.559 255 C CB -0.066 27.730 27.740 0.093 0.000 2.239 255 C HN 0.870 nan 8.230 nan 0.000 0.488 256 L N 5.970 127.157 121.223 -0.060 0.000 2.360 256 L HA 0.404 4.748 4.340 0.007 0.000 0.276 256 L C 0.460 177.303 176.870 -0.045 0.000 1.121 256 L CA 0.944 55.734 54.840 -0.084 0.000 0.845 256 L CB 1.274 43.255 42.059 -0.131 0.000 1.143 256 L HN 0.759 nan 8.230 nan 0.000 0.452 257 S N 4.537 120.221 115.700 -0.027 0.000 2.415 257 S HA 0.675 5.149 4.470 0.007 0.000 0.313 257 S C 0.081 174.700 174.600 0.031 0.000 1.067 257 S CA -0.378 57.849 58.200 0.044 0.000 1.099 257 S CB 0.085 63.336 63.200 0.085 0.000 0.991 257 S HN 0.870 nan 8.310 nan 0.000 0.491 258 A N 4.756 127.618 122.820 0.071 0.000 3.000 258 A HA 0.303 4.627 4.320 0.007 0.000 0.315 258 A C 0.289 177.880 177.584 0.011 0.000 1.434 258 A CA -0.779 51.266 52.037 0.013 0.000 1.108 258 A CB -0.160 18.837 19.000 -0.005 0.000 1.171 258 A HN 0.830 nan 8.150 nan 0.000 0.524 259 D N 1.778 122.059 120.400 -0.198 0.000 2.608 259 D HA 0.202 4.846 4.640 0.007 0.000 0.224 259 D C 0.186 176.372 176.300 -0.191 0.000 1.123 259 D CA -0.068 53.674 54.000 -0.431 0.000 1.030 259 D CB 0.003 40.343 40.800 -0.766 0.000 1.093 259 D HN 0.273 nan 8.370 nan 0.000 0.497 260 V N -1.105 118.754 119.914 -0.091 0.000 2.769 260 V HA 0.528 4.652 4.120 0.007 0.000 0.312 260 V C 1.118 177.192 176.094 -0.033 0.000 1.058 260 V CA -0.398 61.867 62.300 -0.057 0.000 0.952 260 V CB 1.568 33.367 31.823 -0.040 0.000 1.019 260 V HN 0.245 nan 8.190 nan 0.000 0.445 261 S N 2.783 118.469 115.700 -0.024 0.000 2.503 261 S HA 0.363 4.836 4.470 0.007 0.000 0.217 261 S C 0.361 174.965 174.600 0.007 0.000 0.999 261 S CA -0.030 58.167 58.200 -0.005 0.000 0.914 261 S CB -0.549 62.648 63.200 -0.005 0.000 0.782 261 S HN 0.654 nan 8.310 nan 0.000 0.520 262 L N 1.097 122.319 121.223 -0.002 0.000 2.329 262 L HA 0.671 5.015 4.340 0.007 0.000 0.279 262 L C 1.284 178.149 176.870 -0.009 0.000 1.014 262 L CA -0.542 54.298 54.840 -0.001 0.000 0.814 262 L CB 1.563 43.619 42.059 -0.004 0.000 1.257 262 L HN 0.120 nan 8.230 nan 0.000 0.424 263 A N 2.387 125.199 122.820 -0.012 0.000 1.933 263 A HA -0.193 4.131 4.320 0.007 0.000 0.218 263 A C 2.245 179.812 177.584 -0.029 0.000 1.175 263 A CA 1.673 53.691 52.037 -0.031 0.000 0.628 263 A CB -0.354 18.615 19.000 -0.052 0.000 0.814 263 A HN 0.860 nan 8.150 nan 0.000 0.444 264 R N 0.210 120.697 120.500 -0.021 0.000 2.091 264 R HA -0.159 4.185 4.340 0.007 0.000 0.238 264 R C 2.084 178.375 176.300 -0.014 0.000 1.136 264 R CA 2.145 58.235 56.100 -0.017 0.000 0.959 264 R CB -0.517 29.775 30.300 -0.013 0.000 0.856 264 R HN 0.710 nan 8.270 nan 0.000 0.437 265 E N -0.512 119.679 120.200 -0.015 0.000 2.051 265 E HA -0.199 4.155 4.350 0.007 0.000 0.192 265 E C 1.827 178.416 176.600 -0.018 0.000 0.991 265 E CA 1.251 57.641 56.400 -0.017 0.000 0.799 265 E CB -0.195 29.493 29.700 -0.019 0.000 0.748 265 E HN 0.256 nan 8.360 nan 0.000 0.449 266 L N 1.017 122.229 121.223 -0.018 0.000 1.990 266 L HA -0.223 4.121 4.340 0.007 0.000 0.213 266 L C 2.175 179.042 176.870 -0.006 0.000 1.072 266 L CA 1.753 56.583 54.840 -0.016 0.000 0.755 266 L CB -0.492 41.555 42.059 -0.021 0.000 0.889 266 L HN 0.246 nan 8.230 nan 0.000 0.432 267 L N -1.395 119.826 121.223 -0.004 0.000 2.109 267 L HA -0.194 4.150 4.340 0.007 0.000 0.207 267 L C 2.622 179.508 176.870 0.025 0.000 1.086 267 L CA 1.172 56.022 54.840 0.017 0.000 0.760 267 L CB -0.515 41.545 42.059 0.001 0.000 0.910 267 L HN 0.389 nan 8.230 nan 0.000 0.437 268 Q N -0.082 119.723 119.800 0.008 0.000 2.084 268 Q HA -0.187 4.157 4.340 0.007 0.000 0.202 268 Q C 2.372 178.368 176.000 -0.006 0.000 0.978 268 Q CA 1.304 57.110 55.803 0.005 0.000 0.844 268 Q CB -0.118 28.618 28.738 -0.003 0.000 0.898 268 Q HN 0.497 nan 8.270 nan 0.000 0.426 269 L N 0.024 121.236 121.223 -0.020 0.000 2.017 269 L HA -0.192 4.152 4.340 0.007 0.000 0.208 269 L C 2.518 179.351 176.870 -0.062 0.000 1.073 269 L CA 1.021 55.834 54.840 -0.045 0.000 0.745 269 L CB -0.605 41.422 42.059 -0.052 0.000 0.894 269 L HN 0.223 nan 8.230 nan 0.000 0.432 270 A N -0.337 122.467 122.820 -0.027 0.000 1.933 270 A HA -0.284 4.040 4.320 0.007 0.000 0.218 270 A C 1.966 179.605 177.584 0.091 0.000 1.175 270 A CA 2.173 54.210 52.037 0.000 0.000 0.628 270 A CB -0.573 18.525 19.000 0.162 0.000 0.814 270 A HN 0.430 nan 8.150 nan 0.000 0.444 271 D N -0.352 120.110 120.400 0.105 0.000 2.084 271 D HA 0.010 4.654 4.640 0.007 0.000 0.196 271 D C 2.130 178.382 176.300 -0.081 0.000 0.985 271 D CA 1.709 55.787 54.000 0.130 0.000 0.826 271 D CB -0.276 40.610 40.800 0.143 0.000 0.978 271 D HN 0.299 nan 8.370 nan 0.000 0.456 272 A N -0.329 122.451 122.820 -0.067 0.000 1.898 272 A HA -0.037 4.287 4.320 0.007 0.000 0.216 272 A C 1.990 179.486 177.584 -0.147 0.000 1.181 272 A CA 0.963 52.942 52.037 -0.096 0.000 0.620 272 A CB -0.468 18.499 19.000 -0.054 0.000 0.819 272 A HN 0.305 nan 8.150 nan 0.000 0.442 273 L N -0.271 120.860 121.223 -0.154 0.000 2.567 273 L HA 0.193 4.537 4.340 0.007 0.000 0.225 273 L C 2.444 179.177 176.870 -0.228 0.000 1.119 273 L CA 0.867 55.605 54.840 -0.169 0.000 0.871 273 L CB -0.808 41.160 42.059 -0.151 0.000 1.036 273 L HN 0.357 nan 8.230 nan 0.000 0.459 274 G N 1.213 109.843 108.800 -0.284 0.000 2.529 274 G HA2 -0.241 3.723 3.960 0.007 0.000 0.219 274 G HA3 -0.241 3.723 3.960 0.007 0.000 0.219 274 G C -0.603 174.262 174.900 -0.059 0.000 1.177 274 G CA 0.813 45.806 45.100 -0.179 0.000 0.773 274 G HN 0.307 nan 8.290 nan 0.000 0.573 275 P HA 0.039 nan 4.420 nan 0.000 0.225 275 P C 1.688 178.959 177.300 -0.048 0.000 1.148 275 P CA 1.212 64.282 63.100 -0.050 0.000 0.779 275 P CB 0.151 31.807 31.700 -0.074 0.000 0.780 276 S N -0.884 114.768 115.700 -0.080 0.000 2.535 276 S HA 0.161 4.635 4.470 0.007 0.000 0.214 276 S C 1.020 175.584 174.600 -0.060 0.000 0.980 276 S CA -0.193 57.967 58.200 -0.067 0.000 0.907 276 S CB -0.419 62.745 63.200 -0.060 0.000 0.790 276 S HN 0.189 nan 8.310 nan 0.000 0.510 277 I N -1.402 119.124 120.570 -0.073 0.000 2.693 277 I HA 0.479 4.653 4.170 0.007 0.000 0.303 277 I C 1.032 177.149 176.117 -0.000 0.000 1.025 277 I CA -1.223 60.033 61.300 -0.074 0.000 1.086 277 I CB 1.620 39.505 38.000 -0.193 0.000 1.268 277 I HN 0.119 nan 8.210 nan 0.000 0.440 278 C N 2.709 122.016 119.300 0.012 0.000 2.735 278 C HA 0.506 4.970 4.460 0.007 0.000 0.271 278 C C 0.486 175.552 174.990 0.127 0.000 1.281 278 C CA -0.241 58.810 59.018 0.056 0.000 1.719 278 C CB -0.351 27.378 27.740 -0.019 0.000 2.024 278 C HN 0.872 nan 8.230 nan 0.000 0.566 279 M N 0.538 120.189 119.600 0.085 0.000 2.520 279 M HA 0.583 5.067 4.480 0.007 0.000 0.280 279 M C -2.412 173.904 176.300 0.026 0.000 1.232 279 M CA -0.684 54.704 55.300 0.146 0.000 0.892 279 M CB 2.145 34.827 32.600 0.137 0.000 1.728 279 M HN 0.237 nan 8.290 nan 0.000 0.475 280 L N 3.561 124.845 121.223 0.102 0.000 2.343 280 L HA 0.553 4.897 4.340 0.007 0.000 0.278 280 L C -1.040 175.891 176.870 0.100 0.000 0.996 280 L CA -0.408 54.428 54.840 -0.007 0.000 0.831 280 L CB 1.372 43.382 42.059 -0.082 0.000 1.232 280 L HN 0.736 nan 8.230 nan 0.000 0.413 281 K N 3.633 124.042 120.400 0.015 0.000 2.284 281 K HA 0.329 4.653 4.320 0.007 0.000 0.287 281 K C -0.166 176.362 176.600 -0.120 0.000 1.081 281 K CA -0.361 55.843 56.287 -0.140 0.000 0.910 281 K CB 0.660 32.983 32.500 -0.294 0.000 1.088 281 K HN 0.690 nan 8.250 nan 0.000 0.478 282 T N 0.865 115.348 114.554 -0.119 0.000 2.918 282 T HA 0.253 4.607 4.350 0.007 0.000 0.283 282 T C -0.002 174.537 174.700 -0.268 0.000 1.001 282 T CA -0.641 61.432 62.100 -0.045 0.000 1.041 282 T CB 0.881 69.802 68.868 0.089 0.000 1.028 282 T HN 0.604 nan 8.240 nan 0.000 0.511 283 H N 1.528 120.555 119.070 -0.071 0.000 2.429 283 H HA 0.283 4.843 4.556 0.006 0.000 0.231 283 H C 0.842 176.094 175.328 -0.127 0.000 1.416 283 H CA -0.364 55.624 56.048 -0.100 0.000 1.443 283 H CB 1.228 30.935 29.762 -0.092 0.000 1.591 283 H HN 0.532 nan 8.280 nan 0.000 0.507 284 V N 1.126 120.964 119.914 -0.127 0.000 2.594 284 V HA -0.193 3.931 4.120 0.007 0.000 0.253 284 V C 1.380 177.186 176.094 -0.480 0.000 1.069 284 V CA 1.875 63.950 62.300 -0.375 0.000 1.082 284 V CB 0.063 31.512 31.823 -0.623 0.000 0.680 284 V HN 0.523 nan 8.190 nan 0.000 0.469 285 D N -0.310 119.934 120.400 -0.259 0.000 2.350 285 D HA -0.017 4.626 4.640 0.007 0.000 0.216 285 D C 1.630 177.955 176.300 0.042 0.000 0.968 285 D CA 1.194 55.175 54.000 -0.031 0.000 0.894 285 D CB 0.207 41.018 40.800 0.018 0.000 0.909 285 D HN 0.496 nan 8.370 nan 0.000 0.520 286 I N 0.024 120.604 120.570 0.017 0.000 4.139 286 I HA 0.054 4.228 4.170 0.007 0.000 0.335 286 I C 0.485 176.623 176.117 0.035 0.000 1.327 286 I CA -0.081 61.236 61.300 0.028 0.000 1.112 286 I CB 1.268 39.274 38.000 0.009 0.000 1.058 286 I HN -0.177 nan 8.210 nan 0.000 0.396 287 L N 2.466 123.715 121.223 0.043 0.000 2.295 287 L HA 0.176 4.520 4.340 0.007 0.000 0.288 287 L C 0.787 177.732 176.870 0.124 0.000 1.079 287 L CA 0.008 54.890 54.840 0.070 0.000 0.830 287 L CB 0.472 42.578 42.059 0.080 0.000 1.200 287 L HN 0.221 nan 8.230 nan 0.000 0.438 288 N N 1.866 120.619 118.700 0.088 0.000 2.309 288 N HA -0.112 4.632 4.740 0.007 0.000 0.182 288 N C 0.354 175.931 175.510 0.112 0.000 1.018 288 N CA 0.874 53.980 53.050 0.093 0.000 0.876 288 N CB 0.107 38.627 38.487 0.056 0.000 0.972 288 N HN 0.633 nan 8.380 nan 0.000 0.434 289 D N -1.013 119.451 120.400 0.105 0.000 2.788 289 D HA 0.024 4.668 4.640 0.007 0.000 0.289 289 D C -0.197 176.166 176.300 0.106 0.000 1.340 289 D CA -0.774 53.281 54.000 0.092 0.000 0.831 289 D CB -1.238 39.583 40.800 0.036 0.000 1.103 289 D HN 0.020 nan 8.370 nan 0.000 0.476 290 F N 2.760 122.742 119.950 0.053 0.000 2.623 290 F HA 0.243 4.774 4.527 0.007 0.000 0.383 290 F C 0.432 176.272 175.800 0.066 0.000 1.077 290 F CA 0.528 58.563 58.000 0.059 0.000 1.268 290 F CB 0.562 39.680 39.000 0.196 0.000 1.053 290 F HN 0.115 nan 8.300 nan 0.000 0.571 291 T N 3.560 117.608 114.554 -0.843 0.000 2.864 291 T HA 0.385 4.739 4.350 0.007 0.000 0.299 291 T C 0.640 174.647 174.700 -1.156 0.000 1.166 291 T CA -0.967 60.683 62.100 -0.750 0.000 1.007 291 T CB 1.250 69.952 68.868 -0.278 0.000 1.219 291 T HN 0.632 nan 8.240 nan 0.000 0.506 292 L N 0.475 121.367 121.223 -0.551 0.000 2.191 292 L HA -0.009 4.335 4.340 0.007 0.000 0.212 292 L C 2.030 178.740 176.870 -0.267 0.000 1.103 292 L CA 1.172 55.828 54.840 -0.306 0.000 0.769 292 L CB -0.416 41.660 42.059 0.028 0.000 0.908 292 L HN 0.703 nan 8.230 nan 0.000 0.438 293 D N -0.480 119.779 120.400 -0.234 0.000 2.178 293 D HA -0.130 4.514 4.640 0.007 0.000 0.202 293 D C 2.338 178.518 176.300 -0.201 0.000 0.974 293 D CA 0.991 54.891 54.000 -0.167 0.000 0.841 293 D CB -0.023 40.706 40.800 -0.118 0.000 0.953 293 D HN 0.120 nan 8.370 nan 0.000 0.478 294 V N 1.245 120.981 119.914 -0.296 0.000 2.343 294 V HA -0.252 3.872 4.120 0.007 0.000 0.247 294 V C 2.381 178.303 176.094 -0.286 0.000 1.051 294 V CA 1.215 63.349 62.300 -0.277 0.000 1.036 294 V CB -0.317 31.308 31.823 -0.331 0.000 0.654 294 V HN 0.191 nan 8.190 nan 0.000 0.451 295 M N -0.225 119.130 119.600 -0.408 0.000 2.175 295 M HA -0.117 4.367 4.480 0.007 0.000 0.264 295 M C 2.095 178.290 176.300 -0.175 0.000 1.063 295 M CA 1.465 56.524 55.300 -0.402 0.000 1.119 295 M CB -1.346 30.836 32.600 -0.696 0.000 1.377 295 M HN 0.353 nan 8.290 nan 0.000 0.415 296 K N 0.632 120.954 120.400 -0.130 0.000 2.044 296 K HA -0.194 4.130 4.320 0.007 0.000 0.210 296 K C 1.737 178.302 176.600 -0.059 0.000 1.049 296 K CA 1.468 57.719 56.287 -0.061 0.000 0.927 296 K CB 0.107 32.573 32.500 -0.056 0.000 0.713 296 K HN 0.259 nan 8.250 nan 0.000 0.443 297 E N 0.788 120.941 120.200 -0.078 0.000 2.106 297 E HA -0.187 4.167 4.350 0.007 0.000 0.192 297 E C 2.094 178.674 176.600 -0.034 0.000 0.984 297 E CA 0.679 57.046 56.400 -0.054 0.000 0.806 297 E CB -0.303 29.363 29.700 -0.057 0.000 0.750 297 E HN 0.253 nan 8.360 nan 0.000 0.458 298 L N 1.250 122.446 121.223 -0.044 0.000 2.046 298 L HA -0.123 4.221 4.340 0.007 0.000 0.208 298 L C 2.262 179.134 176.870 0.003 0.000 1.077 298 L CA 1.299 56.145 54.840 0.010 0.000 0.747 298 L CB -0.469 41.580 42.059 -0.015 0.000 0.896 298 L HN 0.027 nan 8.230 nan 0.000 0.432 299 I N -1.202 119.360 120.570 -0.014 0.000 2.208 299 I HA -0.351 3.823 4.170 0.007 0.000 0.245 299 I C 2.233 178.300 176.117 -0.082 0.000 1.097 299 I CA 1.735 63.020 61.300 -0.025 0.000 1.363 299 I CB -0.724 37.289 38.000 0.023 0.000 1.051 299 I HN 0.274 nan 8.210 nan 0.000 0.413 300 T N 1.381 115.895 114.554 -0.066 0.000 2.665 300 T HA -0.203 4.151 4.350 0.007 0.000 0.268 300 T C 1.912 176.536 174.700 -0.127 0.000 1.035 300 T CA 1.530 63.580 62.100 -0.084 0.000 1.151 300 T CB -0.418 68.414 68.868 -0.060 0.000 0.862 300 T HN 0.255 nan 8.240 nan 0.000 0.438 301 L N 0.594 121.765 121.223 -0.086 0.000 2.056 301 L HA -0.062 4.282 4.340 0.007 0.000 0.207 301 L C 3.069 179.786 176.870 -0.254 0.000 1.078 301 L CA 1.170 55.980 54.840 -0.050 0.000 0.749 301 L CB -0.704 41.466 42.059 0.185 0.000 0.901 301 L HN 0.246 nan 8.230 nan 0.000 0.433 302 A N 0.098 122.610 122.820 -0.514 0.000 1.902 302 A HA -0.217 4.107 4.320 0.007 0.000 0.217 302 A C 2.349 179.571 177.584 -0.603 0.000 1.181 302 A CA 1.677 53.010 52.037 -1.175 0.000 0.623 302 A CB -0.326 18.196 19.000 -0.796 0.000 0.818 302 A HN 0.319 nan 8.150 nan 0.000 0.443 303 K N -0.982 119.222 120.400 -0.326 0.000 2.057 303 K HA -0.126 4.198 4.320 0.007 0.000 0.206 303 K C 2.233 178.719 176.600 -0.189 0.000 1.050 303 K CA 1.215 57.381 56.287 -0.201 0.000 0.935 303 K CB -0.556 31.864 32.500 -0.134 0.000 0.715 303 K HN 0.614 nan 8.250 nan 0.000 0.439 304 C N 1.211 120.366 119.300 -0.241 0.000 2.442 304 C HA -0.121 4.343 4.460 0.007 0.000 0.279 304 C C 2.524 177.359 174.990 -0.259 0.000 1.237 304 C CA 0.918 59.763 59.018 -0.289 0.000 1.722 304 C CB -0.908 26.562 27.740 -0.449 0.000 2.056 304 C HN 0.445 nan 8.230 nan 0.000 0.469 305 H N 0.334 119.385 119.070 -0.031 0.000 2.548 305 H HA 0.176 4.736 4.556 0.006 0.000 0.268 305 H C 0.382 175.747 175.328 0.062 0.000 0.975 305 H CA 1.073 57.161 56.048 0.066 0.000 1.195 305 H CB -0.419 29.490 29.762 0.246 0.000 1.397 305 H HN 0.673 nan 8.280 nan 0.000 0.572 306 E N -0.033 120.175 120.200 0.013 0.000 2.484 306 E HA -0.175 4.179 4.350 0.007 0.000 0.181 306 E C -1.085 175.590 176.600 0.125 0.000 1.458 306 E CA 0.294 56.695 56.400 0.002 0.000 0.667 306 E CB -1.955 27.769 29.700 0.039 0.000 1.125 306 E HN 0.371 nan 8.360 nan 0.000 0.384 307 F N -1.450 118.537 119.950 0.061 0.000 2.626 307 F HA 0.722 5.253 4.527 0.006 0.000 0.311 307 F C -0.503 175.333 175.800 0.061 0.000 1.088 307 F CA -1.546 56.485 58.000 0.051 0.000 0.949 307 F CB 1.043 40.077 39.000 0.056 0.000 1.322 307 F HN -0.061 nan 8.300 nan 0.000 0.461 308 L N 2.389 123.782 121.223 0.284 0.000 2.379 308 L HA 0.509 4.853 4.340 0.007 0.000 0.269 308 L C -0.404 176.677 176.870 0.352 0.000 1.084 308 L CA -0.913 54.051 54.840 0.207 0.000 0.802 308 L CB 1.670 43.804 42.059 0.125 0.000 1.175 308 L HN 0.611 nan 8.230 nan 0.000 0.448 309 I N 2.130 122.878 120.570 0.297 0.000 2.321 309 I HA 0.217 4.391 4.170 0.007 0.000 0.291 309 I C -0.854 175.488 176.117 0.375 0.000 0.998 309 I CA -0.214 61.310 61.300 0.373 0.000 1.227 309 I CB 1.422 39.665 38.000 0.405 0.000 1.368 309 I HN 0.295 nan 8.210 nan 0.000 0.466 310 F N 7.268 127.312 119.950 0.156 0.000 2.434 310 F HA 0.453 4.984 4.527 0.005 0.000 0.355 310 F C -0.101 175.735 175.800 0.061 0.000 1.115 310 F CA -1.373 56.669 58.000 0.070 0.000 1.010 310 F CB 0.996 40.009 39.000 0.021 0.000 1.234 310 F HN 0.391 nan 8.300 nan 0.000 0.439 311 E N 3.648 123.945 120.200 0.162 0.000 2.313 311 E HA 0.145 4.499 4.350 0.007 0.000 0.276 311 E C 0.449 176.811 176.600 -0.398 0.000 1.031 311 E CA 0.203 56.565 56.400 -0.064 0.000 0.857 311 E CB 1.026 30.759 29.700 0.055 0.000 1.040 311 E HN 0.674 nan 8.360 nan 0.000 0.408 312 N N 3.011 121.374 118.700 -0.561 0.000 2.331 312 N HA -0.123 4.621 4.740 0.007 0.000 0.180 312 N C -0.010 175.277 175.510 -0.371 0.000 1.019 312 N CA 0.235 52.908 53.050 -0.627 0.000 0.881 312 N CB 0.027 38.006 38.487 -0.846 0.000 0.972 312 N HN 0.391 nan 8.380 nan 0.000 0.435 313 R N 1.628 121.930 120.500 -0.331 0.000 2.560 313 R HA -0.115 4.229 4.340 0.007 0.000 0.296 313 R C -0.832 175.161 176.300 -0.511 0.000 0.873 313 R CA 0.705 56.554 56.100 -0.418 0.000 1.140 313 R CB -0.178 29.781 30.300 -0.569 0.000 0.875 313 R HN 0.115 nan 8.270 nan 0.000 0.419 314 K N 5.656 125.837 120.400 -0.365 0.000 2.219 314 K HA 0.099 4.423 4.320 0.007 0.000 0.280 314 K C -0.759 175.692 176.600 -0.248 0.000 1.104 314 K CA -0.175 55.961 56.287 -0.251 0.000 0.925 314 K CB 0.261 32.706 32.500 -0.091 0.000 1.261 314 K HN 0.373 nan 8.250 nan 0.000 0.445 315 F N 1.732 121.659 119.950 -0.039 0.000 2.541 315 F HA 0.096 4.626 4.527 0.005 0.000 0.378 315 F C 1.053 176.870 175.800 0.028 0.000 1.068 315 F CA -0.010 57.978 58.000 -0.021 0.000 1.199 315 F CB 0.875 39.823 39.000 -0.087 0.000 1.091 315 F HN 0.510 nan 8.300 nan 0.000 0.555 316 A N 2.533 125.475 122.820 0.203 0.000 3.019 316 A HA 0.265 4.589 4.320 0.007 0.000 0.202 316 A C -0.657 177.001 177.584 0.124 0.000 0.924 316 A CA -0.440 51.705 52.037 0.179 0.000 1.156 316 A CB -0.232 18.900 19.000 0.220 0.000 1.265 316 A HN 0.568 nan 8.150 nan 0.000 0.526 317 D N 0.017 120.489 120.400 0.120 0.000 2.585 317 D HA 0.521 5.165 4.640 0.007 0.000 0.254 317 D C 0.401 176.741 176.300 0.067 0.000 1.067 317 D CA -0.365 53.687 54.000 0.087 0.000 1.090 317 D CB 1.825 42.682 40.800 0.094 0.000 1.408 317 D HN 0.473 nan 8.370 nan 0.000 0.554 318 I N -1.475 119.125 120.570 0.049 0.000 2.993 318 I HA 0.297 4.471 4.170 0.007 0.000 0.286 318 I C 1.440 177.573 176.117 0.028 0.000 1.215 318 I CA -0.177 61.142 61.300 0.033 0.000 1.393 318 I CB 0.488 38.503 38.000 0.025 0.000 1.371 318 I HN 0.387 nan 8.210 nan 0.000 0.602 319 G N 2.791 111.597 108.800 0.011 0.000 2.446 319 G HA2 -0.316 3.648 3.960 0.007 0.000 0.217 319 G HA3 -0.316 3.648 3.960 0.007 0.000 0.217 319 G C 1.347 176.249 174.900 0.003 0.000 1.168 319 G CA 1.061 46.160 45.100 -0.003 0.000 0.771 319 G HN 0.934 nan 8.290 nan 0.000 0.551 320 N N 0.156 118.860 118.700 0.008 0.000 2.149 320 N HA -0.131 4.613 4.740 0.007 0.000 0.188 320 N C 2.076 177.600 175.510 0.022 0.000 1.019 320 N CA 1.868 54.924 53.050 0.010 0.000 0.857 320 N CB -0.115 38.378 38.487 0.010 0.000 0.997 320 N HN 0.282 nan 8.380 nan 0.000 0.426 321 T N 0.731 115.305 114.554 0.034 0.000 2.851 321 T HA -0.057 4.297 4.350 0.007 0.000 0.262 321 T C 2.046 176.792 174.700 0.078 0.000 1.043 321 T CA 1.260 63.391 62.100 0.052 0.000 1.140 321 T CB -0.287 68.615 68.868 0.056 0.000 0.872 321 T HN 0.317 nan 8.240 nan 0.000 0.446 322 V N 1.999 121.960 119.914 0.077 0.000 2.626 322 V HA -0.131 3.993 4.120 0.007 0.000 0.252 322 V C 2.294 178.420 176.094 0.054 0.000 1.067 322 V CA 1.438 63.801 62.300 0.106 0.000 1.081 322 V CB -0.978 30.885 31.823 0.066 0.000 0.686 322 V HN 0.562 nan 8.190 nan 0.000 0.468 323 K N 1.644 122.063 120.400 0.032 0.000 2.057 323 K HA -0.167 4.157 4.320 0.007 0.000 0.207 323 K C 2.070 178.703 176.600 0.055 0.000 1.049 323 K CA 1.732 58.040 56.287 0.034 0.000 0.931 323 K CB -0.529 31.971 32.500 -0.001 0.000 0.714 323 K HN 0.486 nan 8.250 nan 0.000 0.440 324 K N 1.164 121.599 120.400 0.059 0.000 2.097 324 K HA -0.114 4.210 4.320 0.007 0.000 0.205 324 K C 2.347 179.016 176.600 0.115 0.000 1.050 324 K CA 1.516 57.840 56.287 0.063 0.000 0.938 324 K CB -0.119 32.412 32.500 0.051 0.000 0.718 324 K HN 0.279 nan 8.250 nan 0.000 0.442 325 Q N -0.263 119.644 119.800 0.180 0.000 2.170 325 Q HA -0.178 4.166 4.340 0.007 0.000 0.203 325 Q C 1.878 178.134 176.000 0.426 0.000 0.976 325 Q CA 1.295 57.273 55.803 0.292 0.000 0.858 325 Q CB -0.130 28.845 28.738 0.394 0.000 0.907 325 Q HN 0.318 nan 8.270 nan 0.000 0.433 326 Y N 1.237 121.608 120.300 0.118 0.000 2.206 326 Y HA -0.104 4.451 4.550 0.008 0.000 0.292 326 Y C 2.021 177.914 175.900 -0.012 0.000 1.123 326 Y CA 1.458 59.528 58.100 -0.051 0.000 1.142 326 Y CB -0.068 38.150 38.460 -0.403 0.000 1.006 326 Y HN 0.081 nan 8.280 nan 0.000 0.518 327 E N -0.363 119.818 120.200 -0.032 0.000 2.122 327 E HA 0.099 4.453 4.350 0.007 0.000 0.190 327 E C 1.259 177.846 176.600 -0.022 0.000 0.977 327 E CA 0.664 56.981 56.400 -0.138 0.000 0.820 327 E CB -0.216 29.411 29.700 -0.121 0.000 0.770 327 E HN 0.443 nan 8.360 nan 0.000 0.462 328 G N -0.750 108.075 108.800 0.041 0.000 2.990 328 G HA2 0.504 4.468 3.960 0.007 0.000 0.208 328 G HA3 0.504 4.468 3.960 0.007 0.000 0.208 328 G C 0.219 175.155 174.900 0.061 0.000 1.334 328 G CA -0.188 44.940 45.100 0.046 0.000 1.024 328 G HN 0.498 nan 8.290 nan 0.000 0.574 329 G N -1.291 107.522 108.800 0.021 0.000 2.697 329 G HA2 -0.222 3.742 3.960 0.007 0.000 0.240 329 G HA3 -0.222 3.742 3.960 0.007 0.000 0.240 329 G C 0.992 175.870 174.900 -0.037 0.000 1.346 329 G CA 0.096 45.175 45.100 -0.036 0.000 0.887 329 G HN 0.831 nan 8.290 nan 0.000 0.569 330 I N -0.238 120.232 120.570 -0.167 0.000 2.394 330 I HA -0.075 4.099 4.170 0.007 0.000 0.251 330 I C 2.555 178.707 176.117 0.059 0.000 1.136 330 I CA 1.533 62.767 61.300 -0.110 0.000 1.425 330 I CB -0.358 37.475 38.000 -0.278 0.000 1.079 330 I HN 0.381 nan 8.210 nan 0.000 0.425 331 F N 1.216 121.147 119.950 -0.032 0.000 2.234 331 F HA 0.006 4.537 4.527 0.006 0.000 0.296 331 F C 1.153 177.177 175.800 0.372 0.000 1.089 331 F CA 0.053 58.035 58.000 -0.030 0.000 1.343 331 F CB -0.767 38.167 39.000 -0.109 0.000 1.040 331 F HN -0.054 nan 8.300 nan 0.000 0.498 332 K N 0.512 121.138 120.400 0.376 0.000 3.451 332 K HA -0.245 4.079 4.320 0.007 0.000 0.273 332 K C 0.960 177.618 176.600 0.097 0.000 0.944 332 K CA 0.140 56.564 56.287 0.229 0.000 0.734 332 K CB -1.828 30.813 32.500 0.235 0.000 1.437 332 K HN 0.326 nan 8.250 nan 0.000 0.454 333 I N 0.301 120.882 120.570 0.018 0.000 2.264 333 I HA -0.332 3.842 4.170 0.007 0.000 0.248 333 I C 2.503 178.224 176.117 -0.661 0.000 1.111 333 I CA 1.811 62.831 61.300 -0.466 0.000 1.382 333 I CB -0.210 37.790 38.000 -0.001 0.000 1.060 333 I HN 0.612 nan 8.210 nan 0.000 0.418 334 A N 0.402 122.965 122.820 -0.427 0.000 2.019 334 A HA -0.211 4.113 4.320 0.007 0.000 0.219 334 A C 2.451 179.842 177.584 -0.321 0.000 1.164 334 A CA 1.909 53.611 52.037 -0.559 0.000 0.644 334 A CB -0.736 17.607 19.000 -1.096 0.000 0.805 334 A HN 0.549 nan 8.150 nan 0.000 0.449 335 S N -0.927 114.629 115.700 -0.239 0.000 2.447 335 S HA -0.114 4.360 4.470 0.007 0.000 0.233 335 S C 1.579 176.231 174.600 0.088 0.000 1.006 335 S CA 1.082 59.263 58.200 -0.033 0.000 0.957 335 S CB -0.565 62.700 63.200 0.108 0.000 0.773 335 S HN 0.999 nan 8.310 nan 0.000 0.507 336 W N -0.070 121.288 121.300 0.097 0.000 2.520 336 W HA 0.636 5.300 4.660 0.007 0.000 0.272 336 W C 0.097 176.688 176.519 0.121 0.000 0.984 336 W CA -0.258 57.148 57.345 0.101 0.000 1.314 336 W CB -0.046 29.482 29.460 0.115 0.000 0.945 336 W HN 0.314 nan 8.180 nan 0.000 0.596 337 A N 2.890 125.565 122.820 -0.241 0.000 2.309 337 A HA 0.232 4.556 4.320 0.007 0.000 0.290 337 A C 1.007 178.630 177.584 0.066 0.000 1.206 337 A CA 0.001 52.008 52.037 -0.050 0.000 0.850 337 A CB 0.456 19.258 19.000 -0.329 0.000 1.118 337 A HN 0.143 nan 8.150 nan 0.000 0.523 338 D N 1.628 122.108 120.400 0.134 0.000 2.117 338 D HA -0.040 4.604 4.640 0.007 0.000 0.197 338 D C 0.309 176.632 176.300 0.039 0.000 0.987 338 D CA 1.500 55.555 54.000 0.092 0.000 0.829 338 D CB 0.094 40.947 40.800 0.089 0.000 0.961 338 D HN 0.516 nan 8.370 nan 0.000 0.460 339 L N 0.468 121.723 121.223 0.053 0.000 2.381 339 L HA 0.418 4.762 4.340 0.007 0.000 0.268 339 L C -0.346 176.595 176.870 0.117 0.000 0.997 339 L CA -0.983 53.815 54.840 -0.069 0.000 0.818 339 L CB 2.691 44.563 42.059 -0.313 0.000 1.310 339 L HN -0.229 nan 8.230 nan 0.000 0.416 340 V N -0.915 118.995 119.914 -0.006 0.000 3.001 340 V HA 0.634 4.758 4.120 0.007 0.000 0.314 340 V C -0.905 175.249 176.094 0.101 0.000 1.099 340 V CA -0.789 61.605 62.300 0.156 0.000 0.989 340 V CB 1.914 33.724 31.823 -0.022 0.000 1.040 340 V HN 0.938 nan 8.190 nan 0.000 0.434 341 N N 1.352 120.224 118.700 0.287 0.000 2.335 341 N HA 0.846 5.590 4.740 0.007 0.000 0.304 341 N C -0.681 174.883 175.510 0.091 0.000 1.135 341 N CA -0.614 52.511 53.050 0.126 0.000 0.817 341 N CB 2.622 41.227 38.487 0.196 0.000 1.294 341 N HN 1.180 nan 8.380 nan 0.000 0.497 342 A N 0.936 123.750 122.820 -0.010 0.000 2.435 342 A HA 0.401 4.725 4.320 0.007 0.000 0.304 342 A C -1.168 176.393 177.584 -0.038 0.000 1.064 342 A CA -0.737 51.312 52.037 0.020 0.000 0.727 342 A CB 1.112 20.125 19.000 0.022 0.000 1.284 342 A HN 0.772 nan 8.150 nan 0.000 0.415 343 H N 1.228 120.352 119.070 0.091 0.000 2.511 343 H HA 0.283 4.843 4.556 0.007 0.000 0.346 343 H C 1.302 176.672 175.328 0.071 0.000 1.128 343 H CA 0.677 56.789 56.048 0.108 0.000 1.342 343 H CB 1.840 31.674 29.762 0.121 0.000 1.470 343 H HN 0.568 nan 8.280 nan 0.000 0.546 344 V N 1.026 121.058 119.914 0.197 0.000 3.649 344 V HA -0.013 4.111 4.120 0.007 0.000 0.275 344 V C 2.021 178.089 176.094 -0.044 0.000 1.281 344 V CA 0.351 62.650 62.300 -0.001 0.000 1.143 344 V CB -0.459 31.283 31.823 -0.136 0.000 0.892 344 V HN 0.453 nan 8.190 nan 0.000 0.441 345 V N 2.311 122.275 119.914 0.083 0.000 2.453 345 V HA -0.107 4.017 4.120 0.007 0.000 0.252 345 V C 0.491 176.615 176.094 0.050 0.000 1.068 345 V CA 2.866 65.227 62.300 0.102 0.000 1.070 345 V CB -1.054 30.887 31.823 0.197 0.000 0.664 345 V HN 0.633 nan 8.190 nan 0.000 0.461 346 P HA 0.232 nan 4.420 nan 0.000 0.237 346 P C 0.660 177.966 177.300 0.010 0.000 1.178 346 P CA 1.223 64.343 63.100 0.033 0.000 0.766 346 P CB -0.507 31.219 31.700 0.043 0.000 0.876 347 G N -0.102 108.692 108.800 -0.010 0.000 2.757 347 G HA2 -0.187 3.776 3.960 0.007 0.000 0.638 347 G HA3 -0.187 3.776 3.960 0.007 0.000 0.638 347 G C 0.927 175.810 174.900 -0.028 0.000 1.344 347 G CA -0.070 45.018 45.100 -0.020 0.000 0.855 347 G HN 0.209 nan 8.290 nan 0.000 0.537 348 S N -0.566 115.119 115.700 -0.026 0.000 2.474 348 S HA 0.110 4.583 4.470 0.007 0.000 0.235 348 S C 2.621 177.157 174.600 -0.106 0.000 0.997 348 S CA 1.647 59.804 58.200 -0.071 0.000 0.949 348 S CB -0.436 62.774 63.200 0.017 0.000 0.766 348 S HN 2.281 nan 8.310 nan 0.000 0.517 349 G N 1.678 110.451 108.800 -0.045 0.000 2.547 349 G HA2 -0.253 3.711 3.960 0.007 0.000 0.221 349 G HA3 -0.253 3.711 3.960 0.007 0.000 0.221 349 G C 1.438 176.306 174.900 -0.054 0.000 1.140 349 G CA 1.036 46.112 45.100 -0.039 0.000 0.760 349 G HN 0.527 nan 8.290 nan 0.000 0.583 350 V N 0.322 120.209 119.914 -0.044 0.000 2.332 350 V HA -0.185 3.939 4.120 0.007 0.000 0.248 350 V C 2.991 179.042 176.094 -0.070 0.000 1.055 350 V CA 2.209 64.490 62.300 -0.031 0.000 1.038 350 V CB -0.242 31.587 31.823 0.010 0.000 0.651 350 V HN 0.235 nan 8.190 nan 0.000 0.450 351 V N -0.071 119.770 119.914 -0.121 0.000 2.307 351 V HA -0.241 3.883 4.120 0.007 0.000 0.245 351 V C 2.476 178.486 176.094 -0.140 0.000 1.045 351 V CA 2.400 64.619 62.300 -0.134 0.000 1.024 351 V CB -0.825 30.820 31.823 -0.297 0.000 0.651 351 V HN 0.536 nan 8.190 nan 0.000 0.449 352 K N 0.514 120.801 120.400 -0.188 0.000 2.074 352 K HA -0.162 4.162 4.320 0.007 0.000 0.209 352 K C 2.274 178.808 176.600 -0.110 0.000 1.048 352 K CA 1.660 57.877 56.287 -0.117 0.000 0.926 352 K CB -0.763 31.701 32.500 -0.059 0.000 0.713 352 K HN 0.557 nan 8.250 nan 0.000 0.444 353 G N 1.518 110.265 108.800 -0.088 0.000 2.446 353 G HA2 -0.239 3.725 3.960 0.007 0.000 0.217 353 G HA3 -0.239 3.725 3.960 0.007 0.000 0.217 353 G C 1.506 176.349 174.900 -0.096 0.000 1.168 353 G CA 0.660 45.715 45.100 -0.075 0.000 0.771 353 G HN 0.094 nan 8.290 nan 0.000 0.551 354 L N -0.112 121.037 121.223 -0.123 0.000 2.046 354 L HA -0.153 4.191 4.340 0.007 0.000 0.208 354 L C 3.010 179.713 176.870 -0.278 0.000 1.077 354 L CA 1.665 56.429 54.840 -0.127 0.000 0.747 354 L CB -0.506 41.455 42.059 -0.164 0.000 0.896 354 L HN 0.338 nan 8.230 nan 0.000 0.432 355 Q N 0.267 119.715 119.800 -0.585 0.000 2.135 355 Q HA -0.249 4.095 4.340 0.007 0.000 0.204 355 Q C 1.985 177.661 176.000 -0.540 0.000 0.981 355 Q CA 1.623 56.765 55.803 -1.102 0.000 0.856 355 Q CB 0.052 28.405 28.738 -0.641 0.000 0.902 355 Q HN 0.500 nan 8.270 nan 0.000 0.425 356 E N -0.766 119.267 120.200 -0.278 0.000 2.209 356 E HA -0.174 4.180 4.350 0.007 0.000 0.196 356 E C 1.879 178.386 176.600 -0.154 0.000 0.993 356 E CA 1.368 57.667 56.400 -0.168 0.000 0.819 356 E CB 0.211 29.849 29.700 -0.104 0.000 0.745 356 E HN 0.256 nan 8.360 nan 0.000 0.477 357 V N -0.205 119.615 119.914 -0.157 0.000 2.492 357 V HA -0.013 4.111 4.120 0.007 0.000 0.241 357 V C 2.219 178.202 176.094 -0.184 0.000 1.041 357 V CA 1.659 63.854 62.300 -0.174 0.000 1.057 357 V CB -0.218 31.472 31.823 -0.223 0.000 0.711 357 V HN 0.325 nan 8.190 nan 0.000 0.468 358 G N -0.753 107.976 108.800 -0.119 0.000 2.551 358 G HA2 -0.075 3.889 3.960 0.007 0.000 0.216 358 G HA3 -0.075 3.889 3.960 0.007 0.000 0.216 358 G C 1.583 176.525 174.900 0.069 0.000 1.137 358 G CA 0.278 45.426 45.100 0.080 0.000 0.798 358 G HN 0.356 nan 8.290 nan 0.000 0.536 359 L N 1.101 122.227 121.223 -0.161 0.000 1.971 359 L HA -0.086 4.258 4.340 0.007 0.000 0.215 359 L C 0.417 177.346 176.870 0.099 0.000 1.072 359 L CA 1.702 56.537 54.840 -0.009 0.000 0.758 359 L CB -0.783 41.209 42.059 -0.111 0.000 0.889 359 L HN 0.192 nan 8.230 nan 0.000 0.433 360 P HA -0.168 nan 4.420 nan 0.000 0.218 360 P C 1.593 178.963 177.300 0.116 0.000 1.149 360 P CA 1.421 64.566 63.100 0.076 0.000 0.817 360 P CB -0.014 31.690 31.700 0.007 0.000 0.785 361 L N -1.613 119.669 121.223 0.098 0.000 2.599 361 L HA 0.078 4.421 4.340 0.007 0.000 0.230 361 L C 0.661 177.669 176.870 0.229 0.000 1.141 361 L CA 0.212 55.109 54.840 0.095 0.000 0.877 361 L CB -1.389 40.688 42.059 0.030 0.000 1.009 361 L HN 0.177 nan 8.230 nan 0.000 0.447 362 H N -0.466 118.675 119.070 0.117 0.000 2.741 362 H HA -0.138 4.422 4.556 0.007 0.000 0.305 362 H C 0.293 175.765 175.328 0.239 0.000 1.169 362 H CA -0.396 55.765 56.048 0.189 0.000 1.144 362 H CB -0.602 29.225 29.762 0.109 0.000 1.397 362 H HN 0.283 nan 8.280 nan 0.000 0.409 363 R N 0.451 121.153 120.500 0.337 0.000 2.543 363 R HA 0.558 4.902 4.340 0.007 0.000 0.268 363 R C 0.911 177.258 176.300 0.078 0.000 1.067 363 R CA 0.188 56.430 56.100 0.237 0.000 1.142 363 R CB 1.042 31.545 30.300 0.339 0.000 1.110 363 R HN 0.345 nan 8.270 nan 0.000 0.549 364 G N -1.071 107.569 108.800 -0.267 0.000 2.569 364 G HA2 0.492 4.456 3.960 0.007 0.000 0.300 364 G HA3 0.492 4.456 3.960 0.007 0.000 0.300 364 G C -1.356 173.060 174.900 -0.807 0.000 1.269 364 G CA -0.338 44.318 45.100 -0.741 0.000 0.959 364 G HN 0.594 nan 8.290 nan 0.000 0.478 365 C N 0.763 119.450 119.300 -1.021 0.000 2.498 365 C HA 0.809 5.273 4.460 0.007 0.000 0.316 365 C C -0.450 174.202 174.990 -0.564 0.000 1.209 365 C CA -0.736 57.816 59.018 -0.776 0.000 1.518 365 C CB -0.080 27.106 27.740 -0.922 0.000 2.147 365 C HN 0.604 nan 8.230 nan 0.000 0.483 366 L N 6.001 126.959 121.223 -0.441 0.000 2.307 366 L HA 0.566 4.910 4.340 0.007 0.000 0.284 366 L C -0.375 176.340 176.870 -0.259 0.000 1.023 366 L CA -0.433 54.170 54.840 -0.394 0.000 0.810 366 L CB 1.224 43.045 42.059 -0.397 0.000 1.231 366 L HN 0.498 nan 8.230 nan 0.000 0.423 367 L N 4.056 125.120 121.223 -0.265 0.000 2.312 367 L HA 0.452 4.796 4.340 0.007 0.000 0.281 367 L C -0.143 176.775 176.870 0.081 0.000 1.070 367 L CA -0.565 54.228 54.840 -0.079 0.000 0.805 367 L CB 1.705 43.729 42.059 -0.059 0.000 1.174 367 L HN 0.502 nan 8.230 nan 0.000 0.434 368 I N 2.701 123.327 120.570 0.094 0.000 2.278 368 I HA 0.096 4.270 4.170 0.007 0.000 0.296 368 I C 1.052 177.333 176.117 0.273 0.000 1.121 368 I CA 0.143 61.539 61.300 0.159 0.000 1.267 368 I CB 1.272 39.309 38.000 0.063 0.000 1.447 368 I HN 0.798 nan 8.210 nan 0.000 0.509 369 A N 5.691 128.660 122.820 0.250 0.000 1.984 369 A HA 0.177 4.501 4.320 0.007 0.000 0.214 369 A C 0.702 178.401 177.584 0.190 0.000 1.173 369 A CA 0.759 52.917 52.037 0.201 0.000 0.673 369 A CB 0.188 19.208 19.000 0.034 0.000 0.830 369 A HN 0.676 nan 8.150 nan 0.000 0.453 370 E N -1.527 118.759 120.200 0.144 0.000 2.413 370 E HA 0.646 5.000 4.350 0.007 0.000 0.277 370 E C -1.441 175.210 176.600 0.086 0.000 0.958 370 E CA -0.576 55.876 56.400 0.088 0.000 0.779 370 E CB 1.857 31.586 29.700 0.047 0.000 1.278 370 E HN 0.260 nan 8.360 nan 0.000 0.456 371 M N 0.668 120.294 119.600 0.044 0.000 2.644 371 M HA 0.247 4.731 4.480 0.007 0.000 0.304 371 M C 0.574 176.877 176.300 0.006 0.000 1.215 371 M CA -0.705 54.618 55.300 0.039 0.000 0.871 371 M CB 2.123 34.746 32.600 0.039 0.000 1.740 371 M HN 0.629 nan 8.290 nan 0.000 0.464 372 S N -1.087 114.611 115.700 -0.003 0.000 2.558 372 S HA 0.076 4.550 4.470 0.007 0.000 0.217 372 S C 0.543 175.103 174.600 -0.065 0.000 0.975 372 S CA -0.184 57.997 58.200 -0.032 0.000 0.912 372 S CB -0.436 62.738 63.200 -0.043 0.000 0.776 372 S HN 0.707 nan 8.310 nan 0.000 0.526 373 S N 1.323 116.988 115.700 -0.057 0.000 2.616 373 S HA 0.474 4.948 4.470 0.007 0.000 0.277 373 S C -0.081 174.483 174.600 -0.060 0.000 1.234 373 S CA -0.657 57.501 58.200 -0.070 0.000 1.028 373 S CB 0.686 63.852 63.200 -0.058 0.000 0.988 373 S HN 0.195 nan 8.310 nan 0.000 0.522 374 T N 1.990 116.507 114.554 -0.061 0.000 2.888 374 T HA 0.474 4.828 4.350 0.007 0.000 0.301 374 T C 1.409 176.079 174.700 -0.049 0.000 1.001 374 T CA 0.873 62.943 62.100 -0.050 0.000 1.147 374 T CB 0.049 68.890 68.868 -0.045 0.000 0.931 374 T HN 1.534 nan 8.240 nan 0.000 0.541 375 G N 2.796 111.567 108.800 -0.048 0.000 2.141 375 G HA2 -0.277 3.686 3.960 0.007 0.000 0.242 375 G HA3 -0.277 3.686 3.960 0.007 0.000 0.242 375 G C 0.416 175.273 174.900 -0.071 0.000 0.982 375 G CA 0.174 45.242 45.100 -0.053 0.000 0.662 375 G HN 1.001 nan 8.290 nan 0.000 0.527 376 S N -0.427 115.228 115.700 -0.074 0.000 2.563 376 S HA 0.300 4.774 4.470 0.007 0.000 0.294 376 S C 1.622 176.143 174.600 -0.132 0.000 1.279 376 S CA 0.253 58.393 58.200 -0.100 0.000 1.069 376 S CB 0.239 63.392 63.200 -0.080 0.000 0.828 376 S HN 0.554 nan 8.310 nan 0.000 0.497 377 L N 3.946 125.046 121.223 -0.205 0.000 2.611 377 L HA 0.269 4.613 4.340 0.007 0.000 0.229 377 L C 1.413 178.017 176.870 -0.443 0.000 1.137 377 L CA -0.036 54.646 54.840 -0.263 0.000 0.901 377 L CB -0.373 41.528 42.059 -0.264 0.000 1.098 377 L HN 0.753 nan 8.230 nan 0.000 0.456 378 A N 1.131 123.701 122.820 -0.416 0.000 3.091 378 A HA 0.428 4.751 4.320 0.007 0.000 0.264 378 A C 0.551 178.094 177.584 -0.068 0.000 1.673 378 A CA -0.091 51.700 52.037 -0.411 0.000 1.362 378 A CB -0.824 18.083 19.000 -0.155 0.000 1.137 378 A HN 0.322 nan 8.150 nan 0.000 0.617 379 T N -3.428 111.103 114.554 -0.038 0.000 2.887 379 T HA 0.769 5.123 4.350 0.007 0.000 0.292 379 T C 0.836 175.576 174.700 0.067 0.000 1.087 379 T CA 0.200 62.310 62.100 0.016 0.000 1.009 379 T CB 1.227 70.084 68.868 -0.019 0.000 1.203 379 T HN 1.968 nan 8.240 nan 0.000 0.518 380 G N 1.531 110.355 108.800 0.042 0.000 2.622 380 G HA2 -0.338 3.626 3.960 0.007 0.000 0.307 380 G HA3 -0.338 3.626 3.960 0.007 0.000 0.307 380 G C 0.536 175.472 174.900 0.059 0.000 1.226 380 G CA 0.889 46.013 45.100 0.040 0.000 0.997 380 G HN 0.827 nan 8.290 nan 0.000 0.551 381 D N -0.614 119.825 120.400 0.064 0.000 2.218 381 D HA -0.020 4.624 4.640 0.007 0.000 0.204 381 D C 1.838 178.185 176.300 0.078 0.000 0.976 381 D CA 1.644 55.677 54.000 0.055 0.000 0.853 381 D CB -0.197 40.631 40.800 0.048 0.000 0.939 381 D HN 0.467 nan 8.370 nan 0.000 0.481 382 Y N 1.455 121.754 120.300 -0.002 0.000 2.133 382 Y HA -0.241 4.306 4.550 -0.004 0.000 0.287 382 Y C 2.372 178.275 175.900 0.006 0.000 1.134 382 Y CA 1.888 59.992 58.100 0.005 0.000 1.133 382 Y CB -0.320 38.143 38.460 0.005 0.000 0.987 382 Y HN -0.118 nan 8.280 nan 0.000 0.502 383 T N 0.793 115.491 114.554 0.240 0.000 2.720 383 T HA -0.200 4.154 4.350 0.007 0.000 0.268 383 T C 1.870 176.564 174.700 -0.010 0.000 1.037 383 T CA 1.800 63.967 62.100 0.110 0.000 1.144 383 T CB -0.261 68.645 68.868 0.063 0.000 0.864 383 T HN 0.333 nan 8.240 nan 0.000 0.444 384 R N 0.823 121.318 120.500 -0.008 0.000 2.081 384 R HA 0.004 4.348 4.340 0.007 0.000 0.235 384 R C 2.862 179.140 176.300 -0.037 0.000 1.131 384 R CA 1.269 57.352 56.100 -0.030 0.000 0.960 384 R CB -0.531 29.762 30.300 -0.012 0.000 0.856 384 R HN 0.380 nan 8.270 nan 0.000 0.436 385 A N 1.343 124.130 122.820 -0.056 0.000 1.908 385 A HA -0.182 4.142 4.320 0.007 0.000 0.218 385 A C 2.387 179.924 177.584 -0.079 0.000 1.181 385 A CA 1.852 53.839 52.037 -0.083 0.000 0.627 385 A CB -0.676 18.234 19.000 -0.150 0.000 0.818 385 A HN 0.422 nan 8.150 nan 0.000 0.445 386 A N -0.618 122.144 122.820 -0.096 0.000 1.883 386 A HA -0.034 4.290 4.320 0.007 0.000 0.217 386 A C 2.248 179.900 177.584 0.114 0.000 1.186 386 A CA 1.919 53.954 52.037 -0.003 0.000 0.624 386 A CB -1.007 18.018 19.000 0.040 0.000 0.822 386 A HN 0.436 nan 8.150 nan 0.000 0.444 387 V N -0.109 119.818 119.914 0.022 0.000 2.343 387 V HA -0.252 3.872 4.120 0.007 0.000 0.247 387 V C 2.652 178.783 176.094 0.061 0.000 1.051 387 V CA 2.338 64.647 62.300 0.015 0.000 1.036 387 V CB -0.820 30.909 31.823 -0.156 0.000 0.654 387 V HN 0.676 nan 8.190 nan 0.000 0.451 388 R N -0.359 120.161 120.500 0.033 0.000 2.081 388 R HA -0.165 4.179 4.340 0.007 0.000 0.235 388 R C 2.352 178.696 176.300 0.073 0.000 1.131 388 R CA 2.002 58.129 56.100 0.045 0.000 0.960 388 R CB -0.308 30.007 30.300 0.025 0.000 0.856 388 R HN 0.480 nan 8.270 nan 0.000 0.436 389 M N -0.145 119.501 119.600 0.077 0.000 2.117 389 M HA -0.147 4.337 4.480 0.007 0.000 0.262 389 M C 2.097 178.500 176.300 0.173 0.000 1.065 389 M CA 2.058 57.441 55.300 0.138 0.000 1.114 389 M CB -0.080 32.553 32.600 0.054 0.000 1.361 389 M HN 0.342 nan 8.290 nan 0.000 0.408 390 A N 0.059 122.905 122.820 0.042 0.000 1.873 390 A HA -0.197 4.127 4.320 0.007 0.000 0.215 390 A C 1.818 179.452 177.584 0.082 0.000 1.186 390 A CA 1.956 53.930 52.037 -0.106 0.000 0.616 390 A CB -0.854 17.787 19.000 -0.597 0.000 0.823 390 A HN 0.644 nan 8.150 nan 0.000 0.442 391 E N -0.233 120.029 120.200 0.103 0.000 2.204 391 E HA -0.181 4.173 4.350 0.007 0.000 0.195 391 E C 1.589 178.291 176.600 0.169 0.000 0.990 391 E CA 1.295 57.864 56.400 0.282 0.000 0.821 391 E CB -0.109 29.725 29.700 0.223 0.000 0.750 391 E HN 0.733 nan 8.360 nan 0.000 0.477 392 E N -0.575 119.673 120.200 0.079 0.000 2.489 392 E HA -0.013 4.341 4.350 0.007 0.000 0.193 392 E C -0.008 176.387 176.600 -0.343 0.000 1.057 392 E CA 0.281 56.621 56.400 -0.100 0.000 0.866 392 E CB 0.307 29.930 29.700 -0.130 0.000 0.916 392 E HN 0.329 nan 8.360 nan 0.000 0.500 393 H N -1.098 118.030 119.070 0.096 0.000 2.779 393 H HA 0.089 4.648 4.556 0.005 0.000 0.230 393 H C 0.893 176.305 175.328 0.139 0.000 1.365 393 H CA -0.109 56.002 56.048 0.104 0.000 1.086 393 H CB 0.629 30.447 29.762 0.094 0.000 2.038 393 H HN 0.024 nan 8.280 nan 0.000 0.558 394 S N -0.255 115.564 115.700 0.198 0.000 2.561 394 S HA -0.152 4.322 4.470 0.007 0.000 0.225 394 S C 1.646 176.340 174.600 0.157 0.000 0.977 394 S CA 0.667 58.980 58.200 0.189 0.000 0.926 394 S CB 0.012 63.279 63.200 0.111 0.000 0.769 394 S HN 0.731 nan 8.310 nan 0.000 0.533 395 E N -0.477 119.828 120.200 0.174 0.000 2.418 395 E HA -0.061 4.293 4.350 0.007 0.000 0.197 395 E C 1.259 178.091 176.600 0.388 0.000 1.026 395 E CA 0.681 57.199 56.400 0.196 0.000 0.862 395 E CB -0.246 29.524 29.700 0.117 0.000 0.799 395 E HN 0.639 nan 8.360 nan 0.000 0.518 396 F N 0.461 120.493 119.950 0.136 0.000 2.675 396 F HA 0.247 4.777 4.527 0.006 0.000 0.315 396 F C 0.058 175.800 175.800 -0.096 0.000 0.888 396 F CA -0.308 57.717 58.000 0.041 0.000 1.100 396 F CB 1.042 40.062 39.000 0.032 0.000 0.908 396 F HN -0.250 nan 8.300 nan 0.000 0.657 397 V N 3.472 123.318 119.914 -0.114 0.000 2.455 397 V HA 0.185 4.309 4.120 0.007 0.000 0.273 397 V C 1.066 177.074 176.094 -0.143 0.000 1.045 397 V CA 0.368 62.511 62.300 -0.263 0.000 0.976 397 V CB 0.923 32.652 31.823 -0.156 0.000 0.993 397 V HN 0.204 nan 8.190 nan 0.000 0.475 398 V N 2.101 121.831 119.914 -0.307 0.000 3.528 398 V HA 0.833 4.957 4.120 0.007 0.000 0.294 398 V C 0.639 176.664 176.094 -0.114 0.000 1.404 398 V CA 0.776 62.958 62.300 -0.197 0.000 1.065 398 V CB -0.218 31.390 31.823 -0.357 0.000 0.904 398 V HN 1.115 nan 8.190 nan 0.000 0.435 399 G N 0.018 108.597 108.800 -0.369 0.000 2.350 399 G HA2 0.375 4.339 3.960 0.007 0.000 0.276 399 G HA3 0.375 4.339 3.960 0.007 0.000 0.276 399 G C -1.658 172.634 174.900 -1.014 0.000 1.313 399 G CA -0.508 44.194 45.100 -0.664 0.000 0.903 399 G HN 0.204 nan 8.290 nan 0.000 0.490 400 F N -0.360 119.456 119.950 -0.223 0.000 2.588 400 F HA 0.712 5.245 4.527 0.010 0.000 0.314 400 F C 0.022 175.787 175.800 -0.060 0.000 1.069 400 F CA -1.102 56.814 58.000 -0.141 0.000 0.931 400 F CB 2.027 40.972 39.000 -0.092 0.000 1.260 400 F HN 0.218 nan 8.300 nan 0.000 0.465 401 I N 2.424 123.108 120.570 0.190 0.000 2.315 401 I HA 0.480 4.654 4.170 0.007 0.000 0.291 401 I C -0.039 176.197 176.117 0.198 0.000 1.006 401 I CA -0.123 61.280 61.300 0.173 0.000 1.265 401 I CB 0.526 38.609 38.000 0.139 0.000 1.387 401 I HN 0.700 nan 8.210 nan 0.000 0.475 402 S N 3.015 118.824 115.700 0.181 0.000 2.588 402 S HA 0.606 5.080 4.470 0.007 0.000 0.269 402 S C 0.292 174.954 174.600 0.103 0.000 1.157 402 S CA -0.276 58.007 58.200 0.137 0.000 0.824 402 S CB 1.476 64.764 63.200 0.147 0.000 1.126 402 S HN 0.651 nan 8.310 nan 0.000 0.464 403 G N 0.214 109.049 108.800 0.059 0.000 2.939 403 G HA2 0.465 4.429 3.960 0.007 0.000 0.210 403 G HA3 0.465 4.429 3.960 0.007 0.000 0.210 403 G C 0.347 175.261 174.900 0.023 0.000 1.160 403 G CA 0.498 45.625 45.100 0.044 0.000 0.770 403 G HN 1.587 nan 8.290 nan 0.000 0.543 404 S N -1.511 114.183 115.700 -0.009 0.000 2.643 404 S HA 0.506 4.980 4.470 0.007 0.000 0.270 404 S C -0.664 173.805 174.600 -0.218 0.000 1.166 404 S CA -0.977 57.179 58.200 -0.074 0.000 0.815 404 S CB 1.662 64.820 63.200 -0.070 0.000 1.139 404 S HN 0.170 nan 8.310 nan 0.000 0.472 405 R N 0.613 120.888 120.500 -0.374 0.000 2.486 405 R HA 0.229 4.573 4.340 0.007 0.000 0.303 405 R C 0.975 177.023 176.300 -0.420 0.000 0.958 405 R CA 0.644 56.291 56.100 -0.755 0.000 1.077 405 R CB 0.012 30.065 30.300 -0.413 0.000 0.921 405 R HN 0.740 nan 8.270 nan 0.000 0.406 406 V N 0.080 119.791 119.914 -0.340 0.000 3.645 406 V HA 0.241 4.365 4.120 0.007 0.000 0.275 406 V C 0.320 176.319 176.094 -0.158 0.000 1.356 406 V CA 0.173 62.336 62.300 -0.227 0.000 1.051 406 V CB 0.949 32.553 31.823 -0.364 0.000 0.828 406 V HN 0.480 nan 8.190 nan 0.000 0.441 407 S N 0.135 115.874 115.700 0.065 0.000 2.526 407 S HA 0.635 5.108 4.470 0.007 0.000 0.293 407 S C 0.416 175.160 174.600 0.240 0.000 1.092 407 S CA -0.661 57.630 58.200 0.153 0.000 0.980 407 S CB 1.812 65.182 63.200 0.284 0.000 1.048 407 S HN 0.167 nan 8.310 nan 0.000 0.483 408 M N 2.553 122.259 119.600 0.177 0.000 2.556 408 M HA 0.191 4.675 4.480 0.007 0.000 0.245 408 M C 0.153 176.567 176.300 0.190 0.000 1.128 408 M CA 0.649 56.041 55.300 0.152 0.000 1.069 408 M CB -1.033 31.622 32.600 0.093 0.000 1.469 408 M HN 0.506 nan 8.290 nan 0.000 0.494 409 K N 2.204 122.771 120.400 0.278 0.000 2.310 409 K HA 0.133 4.457 4.320 0.007 0.000 0.290 409 K C -1.564 175.165 176.600 0.215 0.000 1.077 409 K CA -1.269 55.161 56.287 0.239 0.000 0.922 409 K CB 0.959 33.645 32.500 0.310 0.000 1.057 409 K HN -0.051 nan 8.250 nan 0.000 0.479 410 P HA -0.083 nan 4.420 nan 0.000 0.233 410 P C 0.101 177.433 177.300 0.054 0.000 1.167 410 P CA 0.844 64.014 63.100 0.118 0.000 0.770 410 P CB 0.427 32.178 31.700 0.083 0.000 0.837 411 E N -0.562 119.590 120.200 -0.080 0.000 2.268 411 E HA -0.015 4.339 4.350 0.007 0.000 0.195 411 E C 0.328 176.771 176.600 -0.261 0.000 0.995 411 E CA 0.544 56.814 56.400 -0.217 0.000 0.836 411 E CB -0.594 28.862 29.700 -0.406 0.000 0.763 411 E HN 0.353 nan 8.360 nan 0.000 0.491 412 F N 0.554 120.504 119.950 0.001 0.000 2.410 412 F HA 0.257 4.790 4.527 0.010 0.000 0.348 412 F C 0.401 176.121 175.800 -0.133 0.000 1.106 412 F CA -0.964 56.976 58.000 -0.099 0.000 1.163 412 F CB 0.692 39.669 39.000 -0.039 0.000 1.129 412 F HN -0.204 nan 8.300 nan 0.000 0.516 413 L N 3.802 125.033 121.223 0.012 0.000 2.371 413 L HA 0.265 4.609 4.340 0.007 0.000 0.272 413 L C -0.665 176.127 176.870 -0.129 0.000 1.124 413 L CA -0.382 54.439 54.840 -0.032 0.000 0.816 413 L CB 0.523 42.536 42.059 -0.077 0.000 1.129 413 L HN 0.574 nan 8.230 nan 0.000 0.448 414 H N 3.119 122.299 119.070 0.185 0.000 2.511 414 H HA 0.514 5.074 4.556 0.005 0.000 0.328 414 H C -1.045 174.354 175.328 0.118 0.000 1.044 414 H CA -0.519 55.641 56.048 0.186 0.000 1.212 414 H CB 1.306 31.173 29.762 0.175 0.000 1.428 414 H HN 0.252 nan 8.280 nan 0.000 0.483 415 L N 3.219 124.554 121.223 0.187 0.000 2.313 415 L HA 0.416 4.760 4.340 0.007 0.000 0.283 415 L C -0.081 176.885 176.870 0.159 0.000 1.013 415 L CA -0.223 54.700 54.840 0.139 0.000 0.816 415 L CB 1.859 43.966 42.059 0.080 0.000 1.236 415 L HN 0.633 nan 8.230 nan 0.000 0.419 416 T N 4.794 119.436 114.554 0.146 0.000 2.791 416 T HA 0.537 4.890 4.350 0.007 0.000 0.288 416 T C -2.556 172.216 174.700 0.121 0.000 0.999 416 T CA -1.097 61.081 62.100 0.131 0.000 0.952 416 T CB 1.744 70.686 68.868 0.124 0.000 0.938 416 T HN 0.291 nan 8.240 nan 0.000 0.444 417 P HA 0.489 nan 4.420 nan 0.000 0.287 417 P C 0.402 177.760 177.300 0.097 0.000 1.296 417 P CA -0.255 62.906 63.100 0.101 0.000 0.811 417 P CB 0.603 32.355 31.700 0.085 0.000 1.211 418 G N -1.719 107.144 108.800 0.105 0.000 2.326 418 G HA2 -0.080 3.884 3.960 0.007 0.000 0.286 418 G HA3 -0.080 3.884 3.960 0.007 0.000 0.286 418 G C -0.543 174.539 174.900 0.302 0.000 1.096 418 G CA -0.173 44.977 45.100 0.084 0.000 1.003 418 G HN 0.472 nan 8.290 nan 0.000 0.503 419 V N 0.467 120.618 119.914 0.395 0.000 2.531 419 V HA 0.711 4.835 4.120 0.007 0.000 0.301 419 V C 0.138 176.348 176.094 0.194 0.000 1.034 419 V CA -0.546 61.935 62.300 0.302 0.000 0.865 419 V CB 1.880 33.818 31.823 0.192 0.000 0.995 419 V HN 0.559 nan 8.190 nan 0.000 0.424 420 Q N 2.346 122.226 119.800 0.133 0.000 2.456 420 Q HA 0.524 4.868 4.340 0.007 0.000 0.284 420 Q C 0.425 176.508 176.000 0.139 0.000 1.061 420 Q CA -0.874 54.964 55.803 0.059 0.000 0.799 420 Q CB 2.969 31.443 28.738 -0.440 0.000 1.445 420 Q HN 0.583 nan 8.270 nan 0.000 0.411 421 L N 0.235 121.516 121.223 0.097 0.000 2.131 421 L HA -0.085 4.258 4.340 0.007 0.000 0.210 421 L C 0.505 177.358 176.870 -0.029 0.000 1.092 421 L CA 1.218 56.016 54.840 -0.071 0.000 0.759 421 L CB -0.074 41.834 42.059 -0.251 0.000 0.903 421 L HN 0.478 nan 8.230 nan 0.000 0.435 422 E N 0.292 120.477 120.200 -0.025 0.000 2.242 422 E HA 0.436 4.790 4.350 0.007 0.000 0.275 422 E C -0.315 176.295 176.600 0.018 0.000 1.002 422 E CA -0.353 56.039 56.400 -0.013 0.000 0.841 422 E CB 1.644 31.329 29.700 -0.025 0.000 1.109 422 E HN 0.058 nan 8.360 nan 0.000 0.394 423 A N 1.208 124.051 122.820 0.038 0.000 2.445 423 A HA 0.582 4.906 4.320 0.007 0.000 0.242 423 A C 0.637 178.278 177.584 0.094 0.000 1.075 423 A CA 0.885 52.965 52.037 0.072 0.000 0.777 423 A CB 0.266 19.299 19.000 0.054 0.000 1.013 423 A HN 0.694 nan 8.150 nan 0.000 0.493 424 G N -0.522 108.373 108.800 0.158 0.000 2.356 424 G HA2 0.606 4.569 3.960 0.007 0.000 0.266 424 G HA3 0.606 4.569 3.960 0.007 0.000 0.266 424 G C -0.257 174.814 174.900 0.285 0.000 1.312 424 G CA 0.153 45.364 45.100 0.184 0.000 0.922 424 G HN 2.187 nan 8.290 nan 0.000 0.480 425 G N -0.991 107.973 108.800 0.274 0.000 2.570 425 G HA2 0.738 4.702 3.960 0.007 0.000 0.310 425 G HA3 0.738 4.702 3.960 0.007 0.000 0.310 425 G C -1.587 173.409 174.900 0.160 0.000 1.266 425 G CA 0.965 46.139 45.100 0.124 0.000 0.825 425 G HN 1.442 nan 8.290 nan 0.000 0.483 426 D N -2.085 118.335 120.400 0.033 0.000 2.689 426 D HA 0.359 5.003 4.640 0.007 0.000 0.255 426 D C 0.072 176.380 176.300 0.012 0.000 1.113 426 D CA -0.817 53.213 54.000 0.051 0.000 1.115 426 D CB 0.598 41.430 40.800 0.054 0.000 1.334 426 D HN 0.113 nan 8.370 nan 0.000 0.621 427 N N -1.061 117.647 118.700 0.012 0.000 2.383 427 N HA 0.156 4.900 4.740 0.007 0.000 0.192 427 N C -0.060 175.444 175.510 -0.009 0.000 1.141 427 N CA 0.230 53.282 53.050 0.002 0.000 0.851 427 N CB 0.259 38.749 38.487 0.006 0.000 0.976 427 N HN 0.369 nan 8.380 nan 0.000 0.465 428 L N -0.812 120.401 121.223 -0.016 0.000 3.186 428 L HA 0.355 4.699 4.340 0.007 0.000 0.292 428 L C 0.920 177.767 176.870 -0.038 0.000 1.303 428 L CA -0.352 54.474 54.840 -0.023 0.000 0.940 428 L CB 0.503 42.550 42.059 -0.019 0.000 1.358 428 L HN 0.082 nan 8.230 nan 0.000 0.581 429 G N -0.154 108.618 108.800 -0.046 0.000 2.176 429 G HA2 -0.331 3.633 3.960 0.007 0.000 0.253 429 G HA3 -0.331 3.633 3.960 0.007 0.000 0.253 429 G C 0.233 175.075 174.900 -0.096 0.000 0.979 429 G CA 0.182 45.246 45.100 -0.059 0.000 0.641 429 G HN 0.421 nan 8.290 nan 0.000 0.530 430 Q N 0.890 120.611 119.800 -0.133 0.000 2.373 430 Q HA 0.620 4.964 4.340 0.007 0.000 0.255 430 Q C 0.190 175.999 176.000 -0.318 0.000 0.980 430 Q CA 0.419 56.071 55.803 -0.253 0.000 0.882 430 Q CB 0.386 28.923 28.738 -0.335 0.000 1.249 430 Q HN 0.558 nan 8.270 nan 0.000 0.438 431 Q N 2.591 122.168 119.800 -0.373 0.000 2.337 431 Q HA 0.387 4.731 4.340 0.007 0.000 0.270 431 Q C -1.391 174.390 176.000 -0.365 0.000 1.043 431 Q CA -0.691 54.949 55.803 -0.272 0.000 0.794 431 Q CB 1.700 30.366 28.738 -0.120 0.000 1.281 431 Q HN 0.591 nan 8.270 nan 0.000 0.446 432 Y N 0.901 121.216 120.300 0.026 0.000 2.420 432 Y HA 0.431 4.986 4.550 0.009 0.000 0.334 432 Y C -0.093 175.831 175.900 0.040 0.000 1.094 432 Y CA -0.636 57.487 58.100 0.037 0.000 1.126 432 Y CB 1.631 40.118 38.460 0.046 0.000 1.217 432 Y HN 0.597 nan 8.280 nan 0.000 0.462 433 N N -0.661 118.177 118.700 0.230 0.000 2.380 433 N HA 0.536 5.280 4.740 0.007 0.000 0.290 433 N C -1.252 174.353 175.510 0.160 0.000 1.236 433 N CA -0.982 52.160 53.050 0.154 0.000 0.780 433 N CB 1.548 40.098 38.487 0.104 0.000 1.438 433 N HN 0.575 nan 8.380 nan 0.000 0.491 434 S N -0.028 115.742 115.700 0.116 0.000 2.603 434 S HA 0.323 4.797 4.470 0.007 0.000 0.268 434 S C -1.858 172.814 174.600 0.119 0.000 1.317 434 S CA -0.881 57.383 58.200 0.108 0.000 1.012 434 S CB 1.448 64.686 63.200 0.063 0.000 0.926 434 S HN 0.315 nan 8.310 nan 0.000 0.539 435 P HA -0.190 nan 4.420 nan 0.000 0.216 435 P C 1.723 179.087 177.300 0.106 0.000 1.157 435 P CA 1.426 64.612 63.100 0.143 0.000 0.880 435 P CB -0.015 31.778 31.700 0.154 0.000 0.791 436 Q N -0.498 119.348 119.800 0.076 0.000 2.077 436 Q HA -0.285 4.059 4.340 0.007 0.000 0.206 436 Q C 2.249 178.280 176.000 0.052 0.000 0.989 436 Q CA 1.973 57.809 55.803 0.056 0.000 0.853 436 Q CB -0.358 28.401 28.738 0.035 0.000 0.907 436 Q HN 0.094 nan 8.270 nan 0.000 0.418 437 E N -0.570 119.663 120.200 0.054 0.000 2.031 437 E HA -0.157 4.197 4.350 0.007 0.000 0.193 437 E C 1.813 178.444 176.600 0.052 0.000 0.994 437 E CA 1.725 58.154 56.400 0.047 0.000 0.800 437 E CB -0.349 29.382 29.700 0.051 0.000 0.752 437 E HN 0.229 nan 8.360 nan 0.000 0.447 438 V N 0.542 120.500 119.914 0.072 0.000 2.379 438 V HA -0.166 3.958 4.120 0.007 0.000 0.245 438 V C 2.219 178.361 176.094 0.079 0.000 1.044 438 V CA 1.372 63.718 62.300 0.076 0.000 1.036 438 V CB -0.318 31.565 31.823 0.100 0.000 0.664 438 V HN 0.334 nan 8.190 nan 0.000 0.453 439 I N 0.491 121.119 120.570 0.097 0.000 2.339 439 I HA 0.014 4.188 4.170 0.007 0.000 0.245 439 I C 2.518 178.680 176.117 0.075 0.000 1.096 439 I CA 1.821 63.188 61.300 0.112 0.000 1.408 439 I CB -1.827 36.264 38.000 0.152 0.000 1.092 439 I HN 0.341 nan 8.210 nan 0.000 0.423 440 G N 0.884 109.715 108.800 0.053 0.000 2.395 440 G HA2 -0.167 3.797 3.960 0.007 0.000 0.214 440 G HA3 -0.167 3.797 3.960 0.007 0.000 0.214 440 G C 1.771 176.675 174.900 0.007 0.000 1.177 440 G CA 0.406 45.518 45.100 0.019 0.000 0.794 440 G HN 0.252 nan 8.290 nan 0.000 0.532 441 K N -0.193 120.215 120.400 0.012 0.000 2.202 441 K HA 0.241 4.565 4.320 0.007 0.000 0.201 441 K C 2.379 178.978 176.600 -0.003 0.000 1.051 441 K CA 0.295 56.583 56.287 0.002 0.000 0.977 441 K CB 0.120 32.623 32.500 0.006 0.000 0.792 441 K HN 0.063 nan 8.250 nan 0.000 0.469 442 R N -0.504 119.998 120.500 0.004 0.000 2.300 442 R HA 0.151 4.495 4.340 0.007 0.000 0.199 442 R C 0.415 176.695 176.300 -0.033 0.000 0.920 442 R CA 0.606 56.699 56.100 -0.012 0.000 1.046 442 R CB 0.631 30.931 30.300 -0.001 0.000 0.984 442 R HN 0.332 nan 8.270 nan 0.000 0.493 443 G N 1.236 110.029 108.800 -0.011 0.000 2.147 443 G HA2 -0.297 3.666 3.960 0.007 0.000 0.244 443 G HA3 -0.297 3.666 3.960 0.007 0.000 0.244 443 G C 0.101 174.999 174.900 -0.004 0.000 1.005 443 G CA 0.510 45.601 45.100 -0.015 0.000 0.713 443 G HN 0.345 nan 8.290 nan 0.000 0.515 444 S N -1.081 114.644 115.700 0.042 0.000 2.645 444 S HA 0.525 4.999 4.470 0.007 0.000 0.266 444 S C 1.167 175.894 174.600 0.213 0.000 1.258 444 S CA 0.294 58.567 58.200 0.122 0.000 0.990 444 S CB 0.778 64.052 63.200 0.123 0.000 0.967 444 S HN 0.214 nan 8.310 nan 0.000 0.556 445 D N 0.666 121.226 120.400 0.268 0.000 2.431 445 D HA 0.312 4.956 4.640 0.007 0.000 0.235 445 D C -0.023 176.394 176.300 0.194 0.000 0.980 445 D CA 0.770 54.953 54.000 0.306 0.000 0.912 445 D CB 0.307 41.284 40.800 0.295 0.000 1.056 445 D HN 0.403 nan 8.370 nan 0.000 0.494 446 I N 1.720 122.371 120.570 0.135 0.000 2.582 446 I HA 0.266 4.439 4.170 0.007 0.000 0.292 446 I C -0.423 175.764 176.117 0.117 0.000 1.066 446 I CA -1.017 60.333 61.300 0.084 0.000 1.053 446 I CB 2.870 40.882 38.000 0.020 0.000 1.241 446 I HN -0.157 nan 8.210 nan 0.000 0.421 447 I N 4.066 124.708 120.570 0.120 0.000 2.385 447 I HA 0.563 4.737 4.170 0.007 0.000 0.294 447 I C -0.770 175.399 176.117 0.087 0.000 0.988 447 I CA -0.442 60.929 61.300 0.118 0.000 1.265 447 I CB 1.287 39.373 38.000 0.144 0.000 1.388 447 I HN 0.377 nan 8.210 nan 0.000 0.480 448 I N 6.367 126.988 120.570 0.085 0.000 2.339 448 I HA 0.456 4.630 4.170 0.007 0.000 0.290 448 I C -0.690 175.436 176.117 0.015 0.000 0.994 448 I CA -0.792 60.546 61.300 0.063 0.000 1.191 448 I CB 1.780 39.842 38.000 0.102 0.000 1.343 448 I HN 0.387 nan 8.210 nan 0.000 0.458 449 V N 5.440 125.317 119.914 -0.062 0.000 2.623 449 V HA 0.552 4.676 4.120 0.007 0.000 0.304 449 V C 0.463 176.467 176.094 -0.149 0.000 1.054 449 V CA -0.346 61.850 62.300 -0.173 0.000 0.882 449 V CB 1.451 32.986 31.823 -0.480 0.000 1.002 449 V HN 0.946 nan 8.190 nan 0.000 0.424 450 G N 2.933 111.672 108.800 -0.102 0.000 2.495 450 G HA2 0.113 4.077 3.960 0.007 0.000 0.219 450 G HA3 0.113 4.077 3.960 0.007 0.000 0.219 450 G C 1.076 175.913 174.900 -0.105 0.000 1.875 450 G CA -0.096 44.955 45.100 -0.081 0.000 0.757 450 G HN 0.531 nan 8.290 nan 0.000 0.682 451 R N 0.346 120.808 120.500 -0.064 0.000 2.105 451 R HA -0.049 4.294 4.340 0.007 0.000 0.239 451 R C 2.673 178.912 176.300 -0.101 0.000 1.135 451 R CA 1.216 57.278 56.100 -0.063 0.000 0.967 451 R CB -0.547 29.745 30.300 -0.012 0.000 0.861 451 R HN 0.392 nan 8.270 nan 0.000 0.442 452 G N 0.625 109.321 108.800 -0.173 0.000 2.475 452 G HA2 -0.249 3.715 3.960 0.007 0.000 0.220 452 G HA3 -0.249 3.715 3.960 0.007 0.000 0.220 452 G C 1.341 176.209 174.900 -0.054 0.000 1.125 452 G CA 0.928 45.944 45.100 -0.140 0.000 0.755 452 G HN 0.232 nan 8.290 nan 0.000 0.565 453 I N -0.012 120.461 120.570 -0.162 0.000 2.685 453 I HA 0.100 4.273 4.170 0.007 0.000 0.251 453 I C 2.343 178.430 176.117 -0.049 0.000 1.102 453 I CA -0.090 61.166 61.300 -0.072 0.000 1.442 453 I CB 0.021 37.945 38.000 -0.127 0.000 1.194 453 I HN -0.028 nan 8.210 nan 0.000 0.448 454 I N 0.701 121.229 120.570 -0.071 0.000 2.286 454 I HA -0.226 3.948 4.170 0.007 0.000 0.248 454 I C 2.335 178.428 176.117 -0.039 0.000 1.115 454 I CA 1.574 62.841 61.300 -0.056 0.000 1.392 454 I CB -1.163 36.797 38.000 -0.066 0.000 1.065 454 I HN 0.148 nan 8.210 nan 0.000 0.418 455 S N 0.725 116.403 115.700 -0.036 0.000 2.555 455 S HA 0.156 4.629 4.470 0.007 0.000 0.230 455 S C 1.139 175.731 174.600 -0.014 0.000 0.978 455 S CA 0.190 58.376 58.200 -0.024 0.000 0.934 455 S CB -0.307 62.880 63.200 -0.023 0.000 0.766 455 S HN 0.452 nan 8.310 nan 0.000 0.533 456 A N 1.069 123.884 122.820 -0.008 0.000 2.386 456 A HA 0.696 5.020 4.320 0.007 0.000 0.248 456 A C 1.548 179.129 177.584 -0.005 0.000 1.082 456 A CA 0.166 52.204 52.037 0.001 0.000 0.789 456 A CB 0.003 19.013 19.000 0.017 0.000 1.025 456 A HN 0.304 nan 8.150 nan 0.000 0.490 457 A N 0.780 123.598 122.820 -0.004 0.000 1.883 457 A HA -0.069 4.255 4.320 0.007 0.000 0.217 457 A C 1.053 178.633 177.584 -0.006 0.000 1.186 457 A CA 1.963 53.996 52.037 -0.006 0.000 0.624 457 A CB -0.293 18.704 19.000 -0.005 0.000 0.822 457 A HN 0.776 nan 8.150 nan 0.000 0.444 458 D N -1.375 119.023 120.400 -0.003 0.000 2.473 458 D HA 0.426 5.070 4.640 0.007 0.000 0.226 458 D C 0.836 177.135 176.300 -0.001 0.000 1.089 458 D CA -0.363 53.635 54.000 -0.004 0.000 0.883 458 D CB 0.680 41.478 40.800 -0.003 0.000 1.029 458 D HN 0.051 nan 8.370 nan 0.000 0.517 459 R N 1.925 122.420 120.500 -0.008 0.000 2.148 459 R HA -0.022 4.322 4.340 0.007 0.000 0.227 459 R C 1.728 178.023 176.300 -0.009 0.000 1.103 459 R CA 0.431 56.525 56.100 -0.010 0.000 0.983 459 R CB -0.162 30.123 30.300 -0.026 0.000 0.874 459 R HN 0.366 nan 8.270 nan 0.000 0.451 460 L N 0.990 122.204 121.223 -0.015 0.000 2.023 460 L HA -0.082 4.261 4.340 0.007 0.000 0.205 460 L C 2.043 178.911 176.870 -0.003 0.000 1.073 460 L CA 1.900 56.728 54.840 -0.019 0.000 0.745 460 L CB -0.746 41.297 42.059 -0.027 0.000 0.900 460 L HN 0.247 nan 8.230 nan 0.000 0.435 461 E N -0.453 119.748 120.200 0.001 0.000 2.070 461 E HA -0.290 4.064 4.350 0.007 0.000 0.197 461 E C 2.027 178.642 176.600 0.025 0.000 1.004 461 E CA 1.508 57.912 56.400 0.007 0.000 0.805 461 E CB -0.192 29.509 29.700 0.002 0.000 0.744 461 E HN 0.601 nan 8.360 nan 0.000 0.451 462 A N 1.100 123.947 122.820 0.045 0.000 1.902 462 A HA -0.100 4.224 4.320 0.007 0.000 0.217 462 A C 2.409 180.108 177.584 0.193 0.000 1.181 462 A CA 1.924 54.027 52.037 0.110 0.000 0.623 462 A CB -0.800 18.271 19.000 0.118 0.000 0.818 462 A HN 0.442 nan 8.150 nan 0.000 0.443 463 A N -0.663 122.226 122.820 0.115 0.000 1.933 463 A HA -0.140 4.184 4.320 0.007 0.000 0.218 463 A C 1.971 179.618 177.584 0.105 0.000 1.175 463 A CA 1.662 53.763 52.037 0.106 0.000 0.628 463 A CB -0.400 18.606 19.000 0.010 0.000 0.814 463 A HN 0.449 nan 8.150 nan 0.000 0.444 464 E N -0.344 119.889 120.200 0.055 0.000 2.106 464 E HA -0.152 4.202 4.350 0.007 0.000 0.192 464 E C 2.082 178.706 176.600 0.040 0.000 0.984 464 E CA 1.179 57.599 56.400 0.033 0.000 0.806 464 E CB -0.362 29.343 29.700 0.008 0.000 0.750 464 E HN 0.722 nan 8.360 nan 0.000 0.458 465 M N -0.638 118.976 119.600 0.023 0.000 2.086 465 M HA -0.182 4.302 4.480 0.007 0.000 0.261 465 M C 2.126 178.376 176.300 -0.082 0.000 1.067 465 M CA 1.447 56.714 55.300 -0.056 0.000 1.116 465 M CB -0.461 32.059 32.600 -0.132 0.000 1.348 465 M HN 0.103 nan 8.290 nan 0.000 0.407 466 Y N -0.226 120.087 120.300 0.022 0.000 2.242 466 Y HA -0.166 4.388 4.550 0.006 0.000 0.291 466 Y C 2.643 178.584 175.900 0.068 0.000 1.137 466 Y CA 1.496 59.619 58.100 0.037 0.000 1.181 466 Y CB -0.443 38.030 38.460 0.021 0.000 0.989 466 Y HN 0.173 nan 8.280 nan 0.000 0.527 467 R N 0.835 121.452 120.500 0.196 0.000 2.070 467 R HA -0.182 4.162 4.340 0.007 0.000 0.233 467 R C 2.018 178.438 176.300 0.199 0.000 1.137 467 R CA 1.829 58.026 56.100 0.163 0.000 0.945 467 R CB -0.129 30.219 30.300 0.079 0.000 0.845 467 R HN 0.250 nan 8.270 nan 0.000 0.430 468 K N -0.109 120.376 120.400 0.141 0.000 2.097 468 K HA -0.098 4.226 4.320 0.007 0.000 0.206 468 K C 2.113 178.823 176.600 0.184 0.000 1.049 468 K CA 1.334 57.720 56.287 0.166 0.000 0.933 468 K CB -0.144 32.411 32.500 0.092 0.000 0.717 468 K HN 0.235 nan 8.250 nan 0.000 0.442 469 A N 1.587 124.478 122.820 0.118 0.000 1.877 469 A HA -0.152 4.172 4.320 0.007 0.000 0.216 469 A C 2.386 180.067 177.584 0.161 0.000 1.186 469 A CA 2.016 54.110 52.037 0.096 0.000 0.620 469 A CB -0.752 18.259 19.000 0.018 0.000 0.822 469 A HN 0.342 nan 8.150 nan 0.000 0.443 470 A N -1.830 121.122 122.820 0.220 0.000 1.929 470 A HA -0.119 4.205 4.320 0.007 0.000 0.216 470 A C 2.124 179.904 177.584 0.328 0.000 1.176 470 A CA 1.197 53.386 52.037 0.254 0.000 0.628 470 A CB -0.780 18.379 19.000 0.264 0.000 0.816 470 A HN 0.839 nan 8.150 nan 0.000 0.444 471 W N 1.142 122.554 121.300 0.186 0.000 2.379 471 W HA -0.128 4.536 4.660 0.007 0.000 0.307 471 W C 1.561 178.238 176.519 0.263 0.000 1.200 471 W CA 1.740 59.239 57.345 0.257 0.000 1.297 471 W CB 0.012 29.589 29.460 0.195 0.000 1.140 471 W HN 0.401 nan 8.180 nan 0.000 0.507 472 E N 0.602 120.951 120.200 0.248 0.000 2.150 472 E HA -0.138 4.216 4.350 0.007 0.000 0.193 472 E C 2.220 178.819 176.600 -0.001 0.000 0.985 472 E CA 1.350 57.798 56.400 0.081 0.000 0.814 472 E CB -1.175 28.589 29.700 0.107 0.000 0.752 472 E HN 0.291 nan 8.360 nan 0.000 0.466 473 A N 1.020 123.874 122.820 0.056 0.000 1.933 473 A HA -0.219 4.105 4.320 0.007 0.000 0.218 473 A C 2.188 179.767 177.584 -0.008 0.000 1.175 473 A CA 1.577 53.633 52.037 0.033 0.000 0.628 473 A CB -0.850 18.197 19.000 0.079 0.000 0.814 473 A HN 0.384 nan 8.150 nan 0.000 0.444 474 Y N 0.470 120.684 120.300 -0.143 0.000 2.163 474 Y HA -0.126 4.427 4.550 0.006 0.000 0.288 474 Y C 1.847 177.529 175.900 -0.364 0.000 1.136 474 Y CA 1.691 59.635 58.100 -0.260 0.000 1.147 474 Y CB -0.433 37.826 38.460 -0.335 0.000 0.987 474 Y HN 0.181 nan 8.280 nan 0.000 0.509 475 L N 0.383 121.147 121.223 -0.764 0.000 2.079 475 L HA -0.246 4.098 4.340 0.007 0.000 0.210 475 L C 2.879 179.484 176.870 -0.442 0.000 1.081 475 L CA 1.740 56.136 54.840 -0.740 0.000 0.752 475 L CB -0.986 40.820 42.059 -0.422 0.000 0.896 475 L HN 0.493 nan 8.230 nan 0.000 0.433 476 S N 1.254 116.789 115.700 -0.275 0.000 2.353 476 S HA -0.274 4.199 4.470 0.007 0.000 0.222 476 S C 2.001 176.490 174.600 -0.186 0.000 1.035 476 S CA 1.479 59.574 58.200 -0.174 0.000 1.025 476 S CB -0.554 62.586 63.200 -0.099 0.000 0.902 476 S HN 0.579 nan 8.310 nan 0.000 0.440 477 R N 0.218 120.598 120.500 -0.201 0.000 2.280 477 R HA 0.244 4.588 4.340 0.007 0.000 0.207 477 R C 2.033 178.202 176.300 -0.219 0.000 1.043 477 R CA 0.688 56.688 56.100 -0.165 0.000 1.006 477 R CB -0.527 29.708 30.300 -0.109 0.000 0.885 477 R HN 0.378 nan 8.270 nan 0.000 0.467 478 L N 0.589 121.600 121.223 -0.354 0.000 2.072 478 L HA 0.184 4.528 4.340 0.007 0.000 0.205 478 L C 1.010 177.739 176.870 -0.235 0.000 1.079 478 L CA 2.209 56.827 54.840 -0.371 0.000 0.752 478 L CB -0.473 41.210 42.059 -0.626 0.000 0.906 478 L HN 0.615 nan 8.230 nan 0.000 0.436 479 G N 0.000 108.673 108.800 -0.211 0.000 5.446 479 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 479 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 479 G CA 0.000 45.017 45.100 -0.138 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925