REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ex3_1_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 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 -0.012 0.000 1.140 223 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 223 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 224 E N 4.910 125.091 120.200 -0.031 0.000 2.259 224 E HA 0.466 4.820 4.350 0.005 0.000 0.281 224 E C -1.040 175.532 176.600 -0.047 0.000 1.037 224 E CA -0.171 56.203 56.400 -0.043 0.000 0.854 224 E CB 1.532 31.182 29.700 -0.083 0.000 1.051 224 E HN 0.660 nan 8.360 nan 0.000 0.409 225 L N 1.637 122.845 121.223 -0.025 0.000 2.331 225 L HA 0.256 4.600 4.340 0.005 0.000 0.275 225 L C 0.853 177.706 176.870 -0.028 0.000 1.022 225 L CA -0.820 54.011 54.840 -0.014 0.000 0.812 225 L CB 1.654 43.727 42.059 0.022 0.000 1.257 225 L HN 0.511 nan 8.230 nan 0.000 0.435 226 S N 0.603 116.296 115.700 -0.012 0.000 2.589 226 S HA 0.154 4.627 4.470 0.005 0.000 0.265 226 S C 1.046 175.689 174.600 0.071 0.000 1.342 226 S CA -0.184 58.031 58.200 0.025 0.000 1.005 226 S CB 0.277 63.531 63.200 0.091 0.000 0.909 226 S HN 0.467 nan 8.310 nan 0.000 0.555 227 F N 0.979 121.040 119.950 0.184 0.000 2.126 227 F HA 0.018 4.548 4.527 0.005 0.000 0.299 227 F C 2.789 178.646 175.800 0.095 0.000 1.096 227 F CA 0.928 58.974 58.000 0.076 0.000 1.255 227 F CB -0.914 38.087 39.000 0.001 0.000 0.997 227 F HN 0.812 nan 8.300 nan 0.000 0.479 228 G N -0.297 108.684 108.800 0.300 0.000 2.422 228 G HA2 -0.210 3.753 3.960 0.005 0.000 0.218 228 G HA3 -0.210 3.753 3.960 0.005 0.000 0.218 228 G C 1.799 176.782 174.900 0.139 0.000 1.146 228 G CA 0.802 46.021 45.100 0.199 0.000 0.769 228 G HN 0.441 nan 8.290 nan 0.000 0.547 229 A N 0.707 123.601 122.820 0.123 0.000 1.897 229 A HA 0.082 4.406 4.320 0.005 0.000 0.215 229 A C 2.412 180.045 177.584 0.083 0.000 1.181 229 A CA 1.392 53.479 52.037 0.084 0.000 0.620 229 A CB -0.331 18.706 19.000 0.061 0.000 0.821 229 A HN 0.332 nan 8.150 nan 0.000 0.443 230 R N -0.350 120.217 120.500 0.111 0.000 2.152 230 R HA -0.055 4.288 4.340 0.005 0.000 0.232 230 R C 2.215 178.566 176.300 0.085 0.000 1.117 230 R CA 0.996 57.158 56.100 0.103 0.000 0.981 230 R CB -0.400 29.991 30.300 0.151 0.000 0.870 230 R HN 0.502 nan 8.270 nan 0.000 0.451 231 A N 1.033 123.912 122.820 0.099 0.000 2.121 231 A HA -0.140 4.184 4.320 0.005 0.000 0.218 231 A C 1.296 178.911 177.584 0.051 0.000 1.154 231 A CA 1.147 53.229 52.037 0.075 0.000 0.679 231 A CB -0.064 18.987 19.000 0.085 0.000 0.795 231 A HN 0.320 nan 8.150 nan 0.000 0.458 232 E N -0.629 119.600 120.200 0.048 0.000 2.501 232 E HA 0.246 4.599 4.350 0.005 0.000 0.201 232 E C -0.509 176.103 176.600 0.020 0.000 1.016 232 E CA -0.455 55.965 56.400 0.032 0.000 0.920 232 E CB 0.166 29.888 29.700 0.035 0.000 1.023 232 E HN 0.517 nan 8.360 nan 0.000 0.474 233 L N 2.082 123.316 121.223 0.017 0.000 2.514 233 L HA -0.022 4.321 4.340 0.005 0.000 0.280 233 L C -1.279 175.584 176.870 -0.013 0.000 1.223 233 L CA -0.948 53.892 54.840 0.001 0.000 0.864 233 L CB 0.229 42.283 42.059 -0.008 0.000 1.118 233 L HN -0.114 nan 8.230 nan 0.000 0.494 234 P HA -0.136 nan 4.420 nan 0.000 0.215 234 P C 0.854 178.132 177.300 -0.036 0.000 1.153 234 P CA 1.486 64.573 63.100 -0.023 0.000 0.853 234 P CB 0.142 31.830 31.700 -0.021 0.000 0.788 235 R N -1.462 119.007 120.500 -0.051 0.000 2.334 235 R HA 0.182 4.525 4.340 0.005 0.000 0.220 235 R C 0.463 176.719 176.300 -0.074 0.000 0.917 235 R CA -0.487 55.571 56.100 -0.069 0.000 1.073 235 R CB -0.436 29.807 30.300 -0.096 0.000 1.056 235 R HN 0.205 nan 8.270 nan 0.000 0.506 236 I N 1.479 122.017 120.570 -0.053 0.000 2.588 236 I HA -0.080 4.094 4.170 0.005 0.000 0.283 236 I C 0.604 176.717 176.117 -0.007 0.000 1.119 236 I CA -0.157 61.124 61.300 -0.031 0.000 1.419 236 I CB 0.254 38.249 38.000 -0.008 0.000 1.394 236 I HN 0.097 nan 8.210 nan 0.000 0.562 237 H N 9.542 128.568 119.070 -0.072 0.000 2.732 237 H HA 0.181 4.740 4.556 0.006 0.000 0.351 237 H C -1.859 173.441 175.328 -0.046 0.000 1.090 237 H CA -1.694 54.313 56.048 -0.067 0.000 1.431 237 H CB 1.347 31.063 29.762 -0.076 0.000 1.447 237 H HN 0.441 nan 8.280 nan 0.000 0.582 238 P HA -0.188 nan 4.420 nan 0.000 0.218 238 P C 1.644 179.056 177.300 0.186 0.000 1.148 238 P CA 0.723 63.855 63.100 0.053 0.000 0.822 238 P CB 0.272 31.977 31.700 0.008 0.000 0.784 239 V N 0.246 120.391 119.914 0.385 0.000 2.358 239 V HA -0.188 3.935 4.120 0.005 0.000 0.246 239 V C 2.477 178.607 176.094 0.061 0.000 1.047 239 V CA 2.235 64.638 62.300 0.171 0.000 1.035 239 V CB -1.289 30.565 31.823 0.052 0.000 0.658 239 V HN 0.081 nan 8.190 nan 0.000 0.452 240 A N -1.282 121.571 122.820 0.055 0.000 1.898 240 A HA -0.198 4.125 4.320 0.005 0.000 0.216 240 A C 2.525 180.125 177.584 0.028 0.000 1.181 240 A CA 2.179 54.218 52.037 0.003 0.000 0.620 240 A CB -0.952 18.047 19.000 -0.001 0.000 0.819 240 A HN 0.538 nan 8.150 nan 0.000 0.442 241 S N -0.532 115.201 115.700 0.054 0.000 2.359 241 S HA -0.224 4.250 4.470 0.005 0.000 0.224 241 S C 2.145 176.772 174.600 0.046 0.000 1.035 241 S CA 1.990 60.219 58.200 0.049 0.000 1.018 241 S CB -0.318 62.910 63.200 0.047 0.000 0.876 241 S HN 0.628 nan 8.310 nan 0.000 0.448 242 K N 0.093 120.523 120.400 0.050 0.000 2.063 242 K HA -0.145 4.178 4.320 0.005 0.000 0.208 242 K C 2.168 178.784 176.600 0.027 0.000 1.048 242 K CA 1.608 57.920 56.287 0.042 0.000 0.928 242 K CB -0.354 32.177 32.500 0.051 0.000 0.713 242 K HN 0.365 nan 8.250 nan 0.000 0.442 243 L N 1.471 122.701 121.223 0.012 0.000 2.027 243 L HA -0.113 4.231 4.340 0.005 0.000 0.206 243 L C 1.999 178.845 176.870 -0.039 0.000 1.074 243 L CA 1.512 56.342 54.840 -0.017 0.000 0.745 243 L CB -0.458 41.574 42.059 -0.045 0.000 0.898 243 L HN 0.215 nan 8.230 nan 0.000 0.433 244 L N -0.680 120.529 121.223 -0.023 0.000 2.083 244 L HA -0.187 4.156 4.340 0.005 0.000 0.209 244 L C 2.804 179.708 176.870 0.057 0.000 1.083 244 L CA 1.168 56.005 54.840 -0.004 0.000 0.752 244 L CB -0.516 41.587 42.059 0.074 0.000 0.899 244 L HN 0.260 nan 8.230 nan 0.000 0.433 245 R N 0.027 120.562 120.500 0.057 0.000 2.092 245 R HA -0.138 4.206 4.340 0.005 0.000 0.231 245 R C 2.232 178.567 176.300 0.058 0.000 1.119 245 R CA 1.501 57.644 56.100 0.072 0.000 0.970 245 R CB -0.421 29.913 30.300 0.057 0.000 0.864 245 R HN 0.353 nan 8.270 nan 0.000 0.440 246 L N -2.075 119.167 121.223 0.030 0.000 2.179 246 L HA 0.078 4.421 4.340 0.005 0.000 0.208 246 L C 2.144 179.013 176.870 -0.001 0.000 1.096 246 L CA 1.344 56.196 54.840 0.020 0.000 0.779 246 L CB -0.618 41.456 42.059 0.026 0.000 0.922 246 L HN -0.062 nan 8.230 nan 0.000 0.443 247 M N -0.294 119.292 119.600 -0.024 0.000 2.080 247 M HA -0.204 4.280 4.480 0.005 0.000 0.260 247 M C 2.474 178.825 176.300 0.085 0.000 1.068 247 M CA 2.065 57.334 55.300 -0.051 0.000 1.109 247 M CB -0.410 32.027 32.600 -0.271 0.000 1.342 247 M HN 0.399 nan 8.290 nan 0.000 0.405 248 Q N 0.861 120.787 119.800 0.210 0.000 2.050 248 Q HA -0.181 4.162 4.340 0.005 0.000 0.202 248 Q C 1.895 177.979 176.000 0.140 0.000 0.980 248 Q CA 1.881 57.888 55.803 0.340 0.000 0.840 248 Q CB -0.174 28.752 28.738 0.313 0.000 0.898 248 Q HN 0.390 nan 8.270 nan 0.000 0.424 249 K N -0.172 120.267 120.400 0.066 0.000 2.057 249 K HA -0.157 4.166 4.320 0.005 0.000 0.207 249 K C 1.413 177.978 176.600 -0.057 0.000 1.049 249 K CA 1.580 57.879 56.287 0.019 0.000 0.931 249 K CB 0.019 32.532 32.500 0.022 0.000 0.714 249 K HN 0.066 nan 8.250 nan 0.000 0.440 250 K N 0.319 120.651 120.400 -0.113 0.000 2.367 250 K HA 0.050 4.374 4.320 0.005 0.000 0.194 250 K C -0.609 175.771 176.600 -0.367 0.000 1.027 250 K CA 0.215 56.402 56.287 -0.167 0.000 1.075 250 K CB 0.544 32.985 32.500 -0.098 0.000 0.845 250 K HN 0.189 nan 8.250 nan 0.000 0.529 251 E N 1.159 120.971 120.200 -0.647 0.000 2.252 251 E HA -0.197 4.156 4.350 0.005 0.000 0.218 251 E C -0.666 175.175 176.600 -1.266 0.000 1.253 251 E CA 0.539 55.955 56.400 -1.640 0.000 0.705 251 E CB -1.422 27.494 29.700 -1.307 0.000 1.172 251 E HN 0.152 nan 8.360 nan 0.000 0.369 252 T N 0.788 114.965 114.554 -0.627 0.000 2.921 252 T HA 0.408 4.761 4.350 0.005 0.000 0.297 252 T C -0.593 174.164 174.700 0.095 0.000 1.013 252 T CA -0.698 61.330 62.100 -0.119 0.000 0.990 252 T CB 0.818 69.627 68.868 -0.099 0.000 1.023 252 T HN 0.264 nan 8.240 nan 0.000 0.447 253 N N 4.702 123.548 118.700 0.244 0.000 2.553 253 N HA 0.231 4.974 4.740 0.005 0.000 0.298 253 N C -0.834 174.728 175.510 0.087 0.000 1.596 253 N CA -0.521 52.579 53.050 0.084 0.000 0.910 253 N CB 0.297 38.835 38.487 0.085 0.000 1.336 253 N HN 0.403 nan 8.380 nan 0.000 0.497 254 L N 0.334 121.595 121.223 0.063 0.000 2.313 254 L HA 0.575 4.918 4.340 0.005 0.000 0.283 254 L C -0.982 175.884 176.870 -0.005 0.000 1.013 254 L CA -0.915 53.953 54.840 0.046 0.000 0.816 254 L CB 1.463 43.557 42.059 0.058 0.000 1.236 254 L HN 0.299 nan 8.230 nan 0.000 0.419 255 C N 6.512 125.808 119.300 -0.006 0.000 2.281 255 C HA 0.604 5.068 4.460 0.005 0.000 0.325 255 C C -0.196 174.754 174.990 -0.067 0.000 1.282 255 C CA -0.989 58.018 59.018 -0.019 0.000 1.640 255 C CB 0.138 27.908 27.740 0.051 0.000 2.288 255 C HN 0.881 nan 8.230 nan 0.000 0.507 256 L N 5.961 127.113 121.223 -0.119 0.000 2.360 256 L HA 0.376 4.720 4.340 0.005 0.000 0.276 256 L C 0.517 177.304 176.870 -0.138 0.000 1.121 256 L CA 0.919 55.671 54.840 -0.148 0.000 0.845 256 L CB 1.225 43.171 42.059 -0.189 0.000 1.143 256 L HN 0.779 nan 8.230 nan 0.000 0.452 257 S N 4.693 120.314 115.700 -0.132 0.000 2.473 257 S HA 0.582 5.055 4.470 0.005 0.000 0.312 257 S C 0.343 174.874 174.600 -0.115 0.000 1.087 257 S CA -0.422 57.695 58.200 -0.137 0.000 1.077 257 S CB -0.058 63.077 63.200 -0.109 0.000 1.065 257 S HN 0.861 nan 8.310 nan 0.000 0.510 258 A N 4.587 127.333 122.820 -0.123 0.000 3.056 258 A HA 0.273 4.596 4.320 0.005 0.000 0.274 258 A C -0.140 177.410 177.584 -0.056 0.000 1.661 258 A CA -0.502 51.481 52.037 -0.091 0.000 1.363 258 A CB -0.267 18.676 19.000 -0.094 0.000 1.139 258 A HN 0.719 nan 8.150 nan 0.000 0.598 259 D N 1.910 122.292 120.400 -0.030 0.000 2.563 259 D HA 0.319 4.962 4.640 0.005 0.000 0.222 259 D C 0.141 176.443 176.300 0.004 0.000 1.145 259 D CA 0.400 54.409 54.000 0.015 0.000 1.001 259 D CB 0.637 41.462 40.800 0.043 0.000 1.049 259 D HN 0.381 nan 8.370 nan 0.000 0.515 260 V N -1.420 118.494 119.914 -0.000 0.000 3.102 260 V HA 0.608 4.732 4.120 0.005 0.000 0.312 260 V C 0.932 177.030 176.094 0.007 0.000 1.135 260 V CA -0.831 61.468 62.300 -0.002 0.000 1.022 260 V CB 1.969 33.786 31.823 -0.011 0.000 1.056 260 V HN 0.150 nan 8.190 nan 0.000 0.436 261 S N 1.577 117.282 115.700 0.009 0.000 2.511 261 S HA 0.425 4.898 4.470 0.005 0.000 0.214 261 S C 0.283 174.897 174.600 0.024 0.000 0.997 261 S CA -0.119 58.092 58.200 0.019 0.000 0.908 261 S CB -0.370 62.840 63.200 0.016 0.000 0.803 261 S HN 0.633 nan 8.310 nan 0.000 0.504 262 L N 1.579 122.810 121.223 0.013 0.000 2.313 262 L HA 0.636 4.979 4.340 0.005 0.000 0.283 262 L C 1.342 178.214 176.870 0.003 0.000 1.013 262 L CA -0.577 54.269 54.840 0.010 0.000 0.816 262 L CB 1.579 43.641 42.059 0.004 0.000 1.236 262 L HN 0.175 nan 8.230 nan 0.000 0.419 263 A N 2.952 125.773 122.820 0.002 0.000 1.908 263 A HA -0.230 4.094 4.320 0.005 0.000 0.218 263 A C 2.246 179.819 177.584 -0.019 0.000 1.181 263 A CA 1.925 53.952 52.037 -0.016 0.000 0.627 263 A CB -0.349 18.631 19.000 -0.032 0.000 0.818 263 A HN 0.864 nan 8.150 nan 0.000 0.445 264 R N 0.242 120.734 120.500 -0.014 0.000 2.081 264 R HA -0.132 4.211 4.340 0.005 0.000 0.235 264 R C 2.031 178.325 176.300 -0.009 0.000 1.131 264 R CA 2.148 58.241 56.100 -0.012 0.000 0.960 264 R CB -0.565 29.730 30.300 -0.009 0.000 0.856 264 R HN 0.691 nan 8.270 nan 0.000 0.436 265 E N -0.441 119.753 120.200 -0.009 0.000 2.072 265 E HA -0.174 4.179 4.350 0.005 0.000 0.191 265 E C 1.833 178.424 176.600 -0.016 0.000 0.985 265 E CA 1.123 57.516 56.400 -0.011 0.000 0.801 265 E CB -0.177 29.517 29.700 -0.011 0.000 0.750 265 E HN 0.286 nan 8.360 nan 0.000 0.452 266 L N 0.980 122.193 121.223 -0.017 0.000 2.013 266 L HA -0.214 4.130 4.340 0.005 0.000 0.212 266 L C 2.088 178.951 176.870 -0.011 0.000 1.073 266 L CA 1.758 56.585 54.840 -0.022 0.000 0.753 266 L CB -0.400 41.643 42.059 -0.026 0.000 0.890 266 L HN 0.228 nan 8.230 nan 0.000 0.432 267 L N -1.372 119.849 121.223 -0.004 0.000 2.131 267 L HA -0.147 4.196 4.340 0.005 0.000 0.206 267 L C 2.628 179.513 176.870 0.025 0.000 1.087 267 L CA 1.012 55.863 54.840 0.018 0.000 0.767 267 L CB -0.521 41.542 42.059 0.007 0.000 0.917 267 L HN 0.374 nan 8.230 nan 0.000 0.441 268 Q N 0.010 119.814 119.800 0.008 0.000 2.124 268 Q HA -0.188 4.155 4.340 0.005 0.000 0.202 268 Q C 2.366 178.361 176.000 -0.009 0.000 0.977 268 Q CA 1.327 57.133 55.803 0.005 0.000 0.850 268 Q CB -0.099 28.638 28.738 -0.002 0.000 0.901 268 Q HN 0.497 nan 8.270 nan 0.000 0.429 269 L N -0.063 121.146 121.223 -0.024 0.000 2.027 269 L HA -0.186 4.158 4.340 0.005 0.000 0.206 269 L C 2.520 179.346 176.870 -0.075 0.000 1.074 269 L CA 1.003 55.811 54.840 -0.054 0.000 0.745 269 L CB -0.596 41.425 42.059 -0.063 0.000 0.898 269 L HN 0.218 nan 8.230 nan 0.000 0.433 270 A N -0.242 122.554 122.820 -0.039 0.000 1.908 270 A HA -0.301 4.022 4.320 0.005 0.000 0.218 270 A C 1.993 179.622 177.584 0.076 0.000 1.181 270 A CA 2.255 54.289 52.037 -0.005 0.000 0.627 270 A CB -0.652 18.447 19.000 0.165 0.000 0.818 270 A HN 0.435 nan 8.150 nan 0.000 0.445 271 D N -0.383 120.075 120.400 0.097 0.000 2.097 271 D HA -0.010 4.633 4.640 0.005 0.000 0.197 271 D C 2.097 178.334 176.300 -0.105 0.000 0.984 271 D CA 1.714 55.792 54.000 0.130 0.000 0.826 271 D CB -0.268 40.620 40.800 0.147 0.000 0.973 271 D HN 0.317 nan 8.370 nan 0.000 0.460 272 A N -0.479 122.293 122.820 -0.080 0.000 1.929 272 A HA -0.011 4.313 4.320 0.005 0.000 0.216 272 A C 2.029 179.518 177.584 -0.158 0.000 1.176 272 A CA 0.856 52.831 52.037 -0.102 0.000 0.628 272 A CB -0.373 18.592 19.000 -0.057 0.000 0.816 272 A HN 0.301 nan 8.150 nan 0.000 0.444 273 L N -0.631 120.489 121.223 -0.172 0.000 2.554 273 L HA 0.211 4.554 4.340 0.005 0.000 0.225 273 L C 2.458 179.185 176.870 -0.238 0.000 1.104 273 L CA 0.935 55.668 54.840 -0.179 0.000 0.866 273 L CB -0.591 41.369 42.059 -0.165 0.000 1.047 273 L HN 0.357 nan 8.230 nan 0.000 0.468 274 G N 1.123 109.741 108.800 -0.303 0.000 2.513 274 G HA2 -0.246 3.717 3.960 0.005 0.000 0.219 274 G HA3 -0.246 3.717 3.960 0.005 0.000 0.219 274 G C -0.636 174.229 174.900 -0.059 0.000 1.160 274 G CA 0.861 45.852 45.100 -0.181 0.000 0.767 274 G HN 0.298 nan 8.290 nan 0.000 0.571 275 P HA 0.024 nan 4.420 nan 0.000 0.222 275 P C 1.751 179.023 177.300 -0.046 0.000 1.147 275 P CA 1.288 64.364 63.100 -0.041 0.000 0.790 275 P CB 0.129 31.796 31.700 -0.056 0.000 0.780 276 S N -0.939 114.714 115.700 -0.079 0.000 2.517 276 S HA 0.159 4.633 4.470 0.005 0.000 0.214 276 S C 1.021 175.581 174.600 -0.067 0.000 0.991 276 S CA -0.201 57.957 58.200 -0.070 0.000 0.906 276 S CB -0.410 62.752 63.200 -0.063 0.000 0.789 276 S HN 0.185 nan 8.310 nan 0.000 0.513 277 I N -1.285 119.236 120.570 -0.082 0.000 2.693 277 I HA 0.467 4.640 4.170 0.005 0.000 0.303 277 I C 1.055 177.162 176.117 -0.016 0.000 1.025 277 I CA -1.207 60.039 61.300 -0.089 0.000 1.086 277 I CB 1.607 39.479 38.000 -0.214 0.000 1.268 277 I HN 0.121 nan 8.210 nan 0.000 0.440 278 C N 2.809 122.104 119.300 -0.007 0.000 2.634 278 C HA 0.514 4.977 4.460 0.005 0.000 0.268 278 C C 0.474 175.529 174.990 0.109 0.000 1.322 278 C CA -0.273 58.768 59.018 0.037 0.000 1.737 278 C CB -0.564 27.157 27.740 -0.031 0.000 1.976 278 C HN 0.872 nan 8.230 nan 0.000 0.547 279 M N 0.581 120.216 119.600 0.058 0.000 2.414 279 M HA 0.532 5.015 4.480 0.005 0.000 0.287 279 M C -2.427 173.853 176.300 -0.032 0.000 1.181 279 M CA -0.585 54.782 55.300 0.113 0.000 0.933 279 M CB 1.986 34.652 32.600 0.111 0.000 1.732 279 M HN 0.252 nan 8.290 nan 0.000 0.486 280 L N 4.118 125.360 121.223 0.030 0.000 2.325 280 L HA 0.584 4.928 4.340 0.005 0.000 0.281 280 L C -1.094 175.790 176.870 0.023 0.000 1.004 280 L CA -0.368 54.419 54.840 -0.088 0.000 0.823 280 L CB 1.325 43.258 42.059 -0.210 0.000 1.236 280 L HN 0.728 nan 8.230 nan 0.000 0.415 281 K N 3.461 123.808 120.400 -0.088 0.000 2.211 281 K HA 0.473 4.796 4.320 0.005 0.000 0.275 281 K C -0.678 175.744 176.600 -0.296 0.000 1.024 281 K CA -0.408 55.716 56.287 -0.273 0.000 0.887 281 K CB 1.043 33.286 32.500 -0.428 0.000 1.084 281 K HN 0.697 nan 8.250 nan 0.000 0.463 282 T N 0.529 114.899 114.554 -0.307 0.000 2.888 282 T HA 0.336 4.689 4.350 0.005 0.000 0.284 282 T C -0.444 174.026 174.700 -0.384 0.000 1.017 282 T CA -0.872 61.095 62.100 -0.221 0.000 1.022 282 T CB 1.180 70.037 68.868 -0.018 0.000 1.013 282 T HN 0.514 nan 8.240 nan 0.000 0.465 283 H N 2.474 121.462 119.070 -0.138 0.000 2.697 283 H HA 0.319 4.878 4.556 0.005 0.000 0.270 283 H C 1.023 176.243 175.328 -0.180 0.000 1.188 283 H CA -0.543 55.407 56.048 -0.163 0.000 1.322 283 H CB 1.422 31.099 29.762 -0.143 0.000 1.405 283 H HN 0.563 nan 8.280 nan 0.000 0.502 284 V N 2.717 122.535 119.914 -0.160 0.000 2.490 284 V HA -0.215 3.908 4.120 0.005 0.000 0.250 284 V C 1.703 177.517 176.094 -0.468 0.000 1.061 284 V CA 2.377 64.463 62.300 -0.358 0.000 1.064 284 V CB 0.000 31.463 31.823 -0.601 0.000 0.670 284 V HN 0.701 nan 8.190 nan 0.000 0.461 285 D N 0.298 120.431 120.400 -0.446 0.000 2.363 285 D HA -0.104 4.539 4.640 0.005 0.000 0.226 285 D C 1.479 177.783 176.300 0.007 0.000 1.020 285 D CA 1.153 55.080 54.000 -0.122 0.000 0.892 285 D CB -0.460 40.324 40.800 -0.026 0.000 0.900 285 D HN 0.728 nan 8.370 nan 0.000 0.531 286 I N -3.310 117.252 120.570 -0.014 0.000 4.018 286 I HA 0.247 4.421 4.170 0.005 0.000 0.337 286 I C 0.052 176.195 176.117 0.042 0.000 1.327 286 I CA -0.581 60.725 61.300 0.011 0.000 1.100 286 I CB 0.184 38.174 38.000 -0.016 0.000 1.025 286 I HN -0.228 nan 8.210 nan 0.000 0.396 287 L N 3.080 124.342 121.223 0.065 0.000 2.385 287 L HA 0.294 4.637 4.340 0.005 0.000 0.281 287 L C 1.044 177.998 176.870 0.140 0.000 1.106 287 L CA 0.439 55.339 54.840 0.101 0.000 0.856 287 L CB 0.066 42.210 42.059 0.140 0.000 1.186 287 L HN 0.132 nan 8.230 nan 0.000 0.453 288 N N 1.992 120.749 118.700 0.095 0.000 2.223 288 N HA -0.123 4.620 4.740 0.005 0.000 0.185 288 N C 0.202 175.777 175.510 0.109 0.000 1.016 288 N CA 1.258 54.363 53.050 0.091 0.000 0.863 288 N CB -0.013 38.508 38.487 0.055 0.000 0.983 288 N HN 0.704 nan 8.380 nan 0.000 0.429 289 D N -0.891 119.572 120.400 0.104 0.000 2.772 289 D HA 0.015 4.659 4.640 0.005 0.000 0.272 289 D C -0.152 176.204 176.300 0.093 0.000 1.314 289 D CA -0.787 53.263 54.000 0.083 0.000 0.835 289 D CB -1.252 39.567 40.800 0.032 0.000 1.080 289 D HN 0.037 nan 8.370 nan 0.000 0.482 290 F N 1.727 121.708 119.950 0.052 0.000 2.623 290 F HA 0.276 4.807 4.527 0.006 0.000 0.383 290 F C 0.205 176.037 175.800 0.053 0.000 1.077 290 F CA 0.690 58.729 58.000 0.065 0.000 1.268 290 F CB 0.723 39.843 39.000 0.200 0.000 1.053 290 F HN -0.009 nan 8.300 nan 0.000 0.571 291 T N 5.998 119.909 114.554 -1.071 0.000 2.864 291 T HA 0.328 4.681 4.350 0.005 0.000 0.299 291 T C 0.809 174.737 174.700 -1.287 0.000 1.166 291 T CA -0.832 60.613 62.100 -1.092 0.000 1.007 291 T CB 1.144 69.764 68.868 -0.414 0.000 1.219 291 T HN 0.684 nan 8.240 nan 0.000 0.506 292 L N 1.225 122.029 121.223 -0.698 0.000 2.191 292 L HA -0.012 4.331 4.340 0.005 0.000 0.212 292 L C 1.822 178.544 176.870 -0.247 0.000 1.103 292 L CA 1.144 55.799 54.840 -0.308 0.000 0.769 292 L CB -0.166 41.891 42.059 -0.003 0.000 0.908 292 L HN 0.670 nan 8.230 nan 0.000 0.438 293 D N -0.522 119.734 120.400 -0.240 0.000 2.178 293 D HA -0.123 4.520 4.640 0.005 0.000 0.202 293 D C 2.314 178.505 176.300 -0.181 0.000 0.974 293 D CA 0.913 54.816 54.000 -0.162 0.000 0.841 293 D CB 0.036 40.763 40.800 -0.123 0.000 0.953 293 D HN 0.108 nan 8.370 nan 0.000 0.478 294 V N 1.285 121.041 119.914 -0.263 0.000 2.343 294 V HA -0.248 3.875 4.120 0.005 0.000 0.247 294 V C 2.367 178.320 176.094 -0.235 0.000 1.051 294 V CA 1.214 63.375 62.300 -0.232 0.000 1.036 294 V CB -0.309 31.353 31.823 -0.269 0.000 0.654 294 V HN 0.200 nan 8.190 nan 0.000 0.451 295 M N -0.210 119.188 119.600 -0.335 0.000 2.254 295 M HA -0.102 4.381 4.480 0.005 0.000 0.265 295 M C 2.101 178.309 176.300 -0.154 0.000 1.066 295 M CA 1.460 56.540 55.300 -0.366 0.000 1.123 295 M CB -1.335 30.852 32.600 -0.688 0.000 1.388 295 M HN 0.363 nan 8.290 nan 0.000 0.425 296 K N 0.635 120.972 120.400 -0.105 0.000 2.063 296 K HA -0.189 4.134 4.320 0.005 0.000 0.208 296 K C 1.710 178.285 176.600 -0.043 0.000 1.048 296 K CA 1.351 57.613 56.287 -0.041 0.000 0.928 296 K CB 0.122 32.599 32.500 -0.038 0.000 0.713 296 K HN 0.187 nan 8.250 nan 0.000 0.442 297 E N 0.906 121.069 120.200 -0.061 0.000 2.106 297 E HA -0.171 4.182 4.350 0.005 0.000 0.192 297 E C 2.027 178.614 176.600 -0.021 0.000 0.984 297 E CA 0.651 57.026 56.400 -0.041 0.000 0.806 297 E CB -0.286 29.388 29.700 -0.044 0.000 0.750 297 E HN 0.262 nan 8.360 nan 0.000 0.458 298 L N 1.014 122.220 121.223 -0.028 0.000 2.046 298 L HA -0.100 4.243 4.340 0.005 0.000 0.208 298 L C 2.196 179.079 176.870 0.021 0.000 1.077 298 L CA 1.253 56.108 54.840 0.026 0.000 0.747 298 L CB -0.396 41.660 42.059 -0.005 0.000 0.896 298 L HN 0.031 nan 8.230 nan 0.000 0.432 299 I N -1.125 119.447 120.570 0.004 0.000 2.208 299 I HA -0.331 3.842 4.170 0.005 0.000 0.245 299 I C 2.219 178.293 176.117 -0.071 0.000 1.097 299 I CA 1.732 63.026 61.300 -0.008 0.000 1.363 299 I CB -0.699 37.324 38.000 0.038 0.000 1.051 299 I HN 0.263 nan 8.210 nan 0.000 0.413 300 T N 1.330 115.851 114.554 -0.055 0.000 2.720 300 T HA -0.171 4.182 4.350 0.005 0.000 0.268 300 T C 1.899 176.527 174.700 -0.119 0.000 1.037 300 T CA 1.414 63.468 62.100 -0.076 0.000 1.144 300 T CB -0.326 68.510 68.868 -0.054 0.000 0.864 300 T HN 0.256 nan 8.240 nan 0.000 0.444 301 L N 0.516 121.691 121.223 -0.080 0.000 2.109 301 L HA 0.022 4.366 4.340 0.005 0.000 0.207 301 L C 3.035 179.743 176.870 -0.269 0.000 1.086 301 L CA 0.962 55.778 54.840 -0.041 0.000 0.760 301 L CB -0.641 41.543 42.059 0.210 0.000 0.910 301 L HN 0.223 nan 8.230 nan 0.000 0.437 302 A N 0.258 122.753 122.820 -0.542 0.000 1.902 302 A HA -0.212 4.111 4.320 0.005 0.000 0.217 302 A C 2.343 179.553 177.584 -0.623 0.000 1.181 302 A CA 1.636 52.946 52.037 -1.212 0.000 0.623 302 A CB -0.301 18.235 19.000 -0.773 0.000 0.818 302 A HN 0.312 nan 8.150 nan 0.000 0.443 303 K N -1.003 119.198 120.400 -0.332 0.000 2.057 303 K HA -0.124 4.199 4.320 0.005 0.000 0.206 303 K C 2.215 178.698 176.600 -0.194 0.000 1.050 303 K CA 1.218 57.383 56.287 -0.204 0.000 0.935 303 K CB -0.538 31.882 32.500 -0.133 0.000 0.715 303 K HN 0.607 nan 8.250 nan 0.000 0.439 304 C N 1.074 120.227 119.300 -0.245 0.000 2.436 304 C HA -0.114 4.350 4.460 0.005 0.000 0.277 304 C C 2.442 177.275 174.990 -0.263 0.000 1.241 304 C CA 0.869 59.711 59.018 -0.293 0.000 1.721 304 C CB -0.847 26.621 27.740 -0.452 0.000 2.043 304 C HN 0.438 nan 8.230 nan 0.000 0.472 305 H N 0.127 119.164 119.070 -0.056 0.000 2.563 305 H HA 0.209 4.768 4.556 0.005 0.000 0.264 305 H C 0.306 175.664 175.328 0.050 0.000 0.957 305 H CA 0.864 56.943 56.048 0.050 0.000 1.173 305 H CB -0.312 29.587 29.762 0.229 0.000 1.420 305 H HN 0.659 nan 8.280 nan 0.000 0.551 306 E N 0.083 120.285 120.200 0.003 0.000 2.807 306 E HA -0.179 4.174 4.350 0.005 0.000 0.169 306 E C -1.141 175.528 176.600 0.115 0.000 1.548 306 E CA 0.328 56.726 56.400 -0.002 0.000 0.697 306 E CB -1.824 27.897 29.700 0.034 0.000 1.106 306 E HN 0.359 nan 8.360 nan 0.000 0.382 307 F N -1.439 118.544 119.950 0.055 0.000 2.631 307 F HA 0.674 5.204 4.527 0.005 0.000 0.308 307 F C -0.633 175.199 175.800 0.053 0.000 1.097 307 F CA -1.515 56.510 58.000 0.043 0.000 0.952 307 F CB 1.017 40.043 39.000 0.044 0.000 1.307 307 F HN -0.061 nan 8.300 nan 0.000 0.450 308 L N 2.818 124.214 121.223 0.289 0.000 2.418 308 L HA 0.491 4.834 4.340 0.005 0.000 0.265 308 L C -0.250 176.834 176.870 0.357 0.000 1.143 308 L CA -0.813 54.156 54.840 0.216 0.000 0.809 308 L CB 1.411 43.546 42.059 0.126 0.000 1.124 308 L HN 0.607 nan 8.230 nan 0.000 0.456 309 I N 2.209 122.958 120.570 0.299 0.000 2.359 309 I HA 0.248 4.421 4.170 0.005 0.000 0.294 309 I C -0.792 175.538 176.117 0.354 0.000 0.987 309 I CA -0.301 61.215 61.300 0.359 0.000 1.225 309 I CB 1.586 39.824 38.000 0.397 0.000 1.366 309 I HN 0.318 nan 8.210 nan 0.000 0.466 310 F N 6.802 126.829 119.950 0.129 0.000 2.445 310 F HA 0.453 4.982 4.527 0.004 0.000 0.348 310 F C -0.278 175.544 175.800 0.038 0.000 1.125 310 F CA -1.535 56.490 58.000 0.042 0.000 0.983 310 F CB 1.187 40.179 39.000 -0.013 0.000 1.198 310 F HN 0.398 nan 8.300 nan 0.000 0.436 311 E N 3.776 124.091 120.200 0.192 0.000 2.167 311 E HA 0.155 4.508 4.350 0.005 0.000 0.284 311 E C -0.925 175.520 176.600 -0.259 0.000 1.016 311 E CA -0.022 56.344 56.400 -0.056 0.000 0.817 311 E CB 0.722 30.421 29.700 -0.002 0.000 1.080 311 E HN 0.514 nan 8.360 nan 0.000 0.397 312 D N 3.698 123.740 120.400 -0.596 0.000 2.994 312 D HA 0.075 4.718 4.640 0.005 0.000 0.240 312 D C 0.750 176.912 176.300 -0.230 0.000 1.195 312 D CA -0.093 53.551 54.000 -0.594 0.000 0.957 312 D CB -0.018 40.219 40.800 -0.939 0.000 1.105 312 D HN 0.348 nan 8.370 nan 0.000 0.477 313 R N 1.569 121.912 120.500 -0.262 0.000 2.193 313 R HA 0.081 4.424 4.340 0.005 0.000 0.213 313 R C 0.385 176.446 176.300 -0.398 0.000 1.055 313 R CA 0.482 56.329 56.100 -0.421 0.000 0.995 313 R CB -0.254 29.531 30.300 -0.858 0.000 0.893 313 R HN 0.094 nan 8.270 nan 0.000 0.459 314 K N 0.368 120.622 120.400 -0.242 0.000 3.257 314 K HA -0.191 4.133 4.320 0.005 0.000 0.270 314 K C -1.003 175.615 176.600 0.030 0.000 0.984 314 K CA 0.396 56.625 56.287 -0.096 0.000 0.739 314 K CB -1.742 30.782 32.500 0.040 0.000 1.351 314 K HN 0.101 nan 8.250 nan 0.000 0.463 315 F N 0.736 120.713 119.950 0.044 0.000 2.635 315 F HA -0.029 4.501 4.527 0.004 0.000 0.379 315 F C 1.253 177.131 175.800 0.130 0.000 1.094 315 F CA 1.071 59.106 58.000 0.058 0.000 1.300 315 F CB 0.584 39.575 39.000 -0.015 0.000 1.035 315 F HN 0.309 nan 8.300 nan 0.000 0.581 316 A N 2.807 125.812 122.820 0.308 0.000 3.464 316 A HA 0.393 4.716 4.320 0.005 0.000 0.243 316 A C -0.880 176.791 177.584 0.144 0.000 1.100 316 A CA -0.463 51.706 52.037 0.220 0.000 0.957 316 A CB -0.063 19.040 19.000 0.172 0.000 1.340 316 A HN 0.628 nan 8.150 nan 0.000 0.645 317 D N 0.011 120.494 120.400 0.140 0.000 2.752 317 D HA 0.451 5.094 4.640 0.005 0.000 0.313 317 D C 0.014 176.351 176.300 0.062 0.000 1.225 317 D CA -0.351 53.706 54.000 0.095 0.000 0.976 317 D CB 1.665 42.532 40.800 0.111 0.000 1.443 317 D HN 0.560 nan 8.370 nan 0.000 0.515 318 I N -1.087 119.508 120.570 0.042 0.000 2.836 318 I HA 0.368 4.542 4.170 0.005 0.000 0.285 318 I C 1.487 177.607 176.117 0.007 0.000 1.174 318 I CA -0.091 61.222 61.300 0.021 0.000 1.405 318 I CB 0.672 38.683 38.000 0.018 0.000 1.385 318 I HN 0.402 nan 8.210 nan 0.000 0.594 319 G N 3.542 112.336 108.800 -0.010 0.000 2.513 319 G HA2 -0.383 3.580 3.960 0.005 0.000 0.219 319 G HA3 -0.383 3.580 3.960 0.005 0.000 0.219 319 G C 1.268 176.151 174.900 -0.029 0.000 1.160 319 G CA 1.511 46.592 45.100 -0.033 0.000 0.767 319 G HN 0.887 nan 8.290 nan 0.000 0.571 320 N N -0.338 118.355 118.700 -0.012 0.000 2.223 320 N HA -0.067 4.676 4.740 0.005 0.000 0.185 320 N C 2.204 177.715 175.510 0.002 0.000 1.016 320 N CA 1.839 54.885 53.050 -0.008 0.000 0.863 320 N CB -0.146 38.341 38.487 -0.001 0.000 0.983 320 N HN 0.259 nan 8.380 nan 0.000 0.429 321 T N -0.570 113.992 114.554 0.013 0.000 2.809 321 T HA -0.076 4.277 4.350 0.005 0.000 0.260 321 T C 2.011 176.734 174.700 0.039 0.000 1.039 321 T CA 1.357 63.478 62.100 0.035 0.000 1.141 321 T CB -0.431 68.468 68.868 0.051 0.000 0.869 321 T HN 0.276 nan 8.240 nan 0.000 0.437 322 V N 0.880 120.798 119.914 0.007 0.000 2.490 322 V HA -0.117 4.006 4.120 0.005 0.000 0.250 322 V C 2.295 178.312 176.094 -0.129 0.000 1.061 322 V CA 1.737 63.994 62.300 -0.072 0.000 1.064 322 V CB -0.825 30.874 31.823 -0.205 0.000 0.670 322 V HN 0.329 nan 8.190 nan 0.000 0.461 323 K N 0.829 121.184 120.400 -0.074 0.000 2.059 323 K HA -0.289 4.034 4.320 0.005 0.000 0.212 323 K C 2.278 178.888 176.600 0.017 0.000 1.050 323 K CA 2.618 58.889 56.287 -0.027 0.000 0.927 323 K CB -0.185 32.296 32.500 -0.032 0.000 0.714 323 K HN 0.619 nan 8.250 nan 0.000 0.447 324 K N 0.127 120.546 120.400 0.031 0.000 2.103 324 K HA -0.108 4.215 4.320 0.005 0.000 0.204 324 K C 2.267 178.934 176.600 0.111 0.000 1.052 324 K CA 1.287 57.606 56.287 0.053 0.000 0.945 324 K CB -0.028 32.500 32.500 0.047 0.000 0.722 324 K HN 0.235 nan 8.250 nan 0.000 0.443 325 Q N -0.405 119.494 119.800 0.165 0.000 2.170 325 Q HA -0.186 4.157 4.340 0.005 0.000 0.203 325 Q C 1.754 178.006 176.000 0.419 0.000 0.976 325 Q CA 1.306 57.287 55.803 0.298 0.000 0.858 325 Q CB -0.128 28.860 28.738 0.417 0.000 0.907 325 Q HN 0.333 nan 8.270 nan 0.000 0.433 326 Y N 1.267 121.641 120.300 0.122 0.000 2.206 326 Y HA -0.108 4.447 4.550 0.007 0.000 0.292 326 Y C 2.031 177.964 175.900 0.054 0.000 1.123 326 Y CA 1.510 59.662 58.100 0.088 0.000 1.142 326 Y CB -0.027 38.297 38.460 -0.226 0.000 1.006 326 Y HN 0.057 nan 8.280 nan 0.000 0.518 327 E N -0.357 119.840 120.200 -0.006 0.000 2.170 327 E HA 0.123 4.476 4.350 0.005 0.000 0.191 327 E C 1.203 177.801 176.600 -0.003 0.000 0.981 327 E CA 0.650 56.983 56.400 -0.111 0.000 0.830 327 E CB -0.168 29.472 29.700 -0.100 0.000 0.775 327 E HN 0.469 nan 8.360 nan 0.000 0.470 328 G N -0.831 108.006 108.800 0.061 0.000 3.122 328 G HA2 0.508 4.472 3.960 0.005 0.000 0.180 328 G HA3 0.508 4.472 3.960 0.005 0.000 0.180 328 G C 0.281 175.237 174.900 0.092 0.000 1.279 328 G CA -0.187 44.953 45.100 0.067 0.000 0.987 328 G HN 0.468 nan 8.290 nan 0.000 0.589 329 G N -1.000 107.832 108.800 0.054 0.000 2.601 329 G HA2 -0.241 3.723 3.960 0.005 0.000 0.261 329 G HA3 -0.241 3.723 3.960 0.005 0.000 0.261 329 G C 1.001 175.898 174.900 -0.004 0.000 1.289 329 G CA 0.244 45.348 45.100 0.007 0.000 0.920 329 G HN 0.872 nan 8.290 nan 0.000 0.571 330 I N -0.102 120.387 120.570 -0.136 0.000 2.617 330 I HA 0.012 4.185 4.170 0.005 0.000 0.256 330 I C 2.441 178.577 176.117 0.031 0.000 1.167 330 I CA 1.206 62.438 61.300 -0.114 0.000 1.469 330 I CB -0.296 37.528 38.000 -0.294 0.000 1.098 330 I HN 0.349 nan 8.210 nan 0.000 0.436 331 F N 1.136 121.117 119.950 0.053 0.000 2.335 331 F HA 0.048 4.578 4.527 0.005 0.000 0.296 331 F C 1.131 177.180 175.800 0.416 0.000 1.091 331 F CA -0.023 58.013 58.000 0.060 0.000 1.399 331 F CB -0.621 38.354 39.000 -0.041 0.000 1.067 331 F HN -0.123 nan 8.300 nan 0.000 0.520 332 K N 0.453 121.100 120.400 0.412 0.000 3.311 332 K HA -0.247 4.076 4.320 0.005 0.000 0.270 332 K C 0.964 177.629 176.600 0.107 0.000 0.927 332 K CA 0.088 56.530 56.287 0.258 0.000 0.706 332 K CB -1.795 30.867 32.500 0.270 0.000 1.418 332 K HN 0.326 nan 8.250 nan 0.000 0.459 333 I N 0.212 120.795 120.570 0.022 0.000 2.151 333 I HA -0.369 3.804 4.170 0.005 0.000 0.243 333 I C 2.533 178.251 176.117 -0.664 0.000 1.080 333 I CA 1.882 62.893 61.300 -0.482 0.000 1.339 333 I CB -0.278 37.683 38.000 -0.065 0.000 1.039 333 I HN 0.602 nan 8.210 nan 0.000 0.409 334 A N 0.453 123.037 122.820 -0.394 0.000 2.076 334 A HA -0.241 4.082 4.320 0.005 0.000 0.220 334 A C 2.440 179.858 177.584 -0.277 0.000 1.160 334 A CA 2.122 53.872 52.037 -0.479 0.000 0.653 334 A CB -0.803 17.657 19.000 -0.901 0.000 0.801 334 A HN 0.577 nan 8.150 nan 0.000 0.455 335 S N -1.038 114.536 115.700 -0.210 0.000 2.453 335 S HA -0.100 4.374 4.470 0.005 0.000 0.231 335 S C 1.569 176.241 174.600 0.120 0.000 1.005 335 S CA 0.998 59.195 58.200 -0.004 0.000 0.949 335 S CB -0.551 62.724 63.200 0.126 0.000 0.774 335 S HN 1.000 nan 8.310 nan 0.000 0.510 336 W N 0.068 121.435 121.300 0.110 0.000 2.661 336 W HA 0.651 5.314 4.660 0.005 0.000 0.288 336 W C 0.060 176.656 176.519 0.128 0.000 1.014 336 W CA -0.252 57.160 57.345 0.112 0.000 1.396 336 W CB -0.031 29.504 29.460 0.125 0.000 0.963 336 W HN 0.321 nan 8.180 nan 0.000 0.584 337 A N 2.708 125.412 122.820 -0.195 0.000 2.276 337 A HA 0.263 4.586 4.320 0.005 0.000 0.300 337 A C 0.942 178.567 177.584 0.068 0.000 1.235 337 A CA -0.136 51.871 52.037 -0.049 0.000 0.867 337 A CB 0.509 19.298 19.000 -0.350 0.000 1.137 337 A HN 0.126 nan 8.150 nan 0.000 0.527 338 D N 1.623 122.103 120.400 0.133 0.000 2.144 338 D HA -0.029 4.614 4.640 0.005 0.000 0.200 338 D C 0.280 176.601 176.300 0.036 0.000 0.978 338 D CA 1.467 55.524 54.000 0.094 0.000 0.833 338 D CB 0.165 41.020 40.800 0.092 0.000 0.961 338 D HN 0.493 nan 8.370 nan 0.000 0.470 339 L N 0.413 121.661 121.223 0.042 0.000 2.401 339 L HA 0.408 4.751 4.340 0.005 0.000 0.266 339 L C -0.275 176.632 176.870 0.062 0.000 0.991 339 L CA -0.920 53.870 54.840 -0.082 0.000 0.818 339 L CB 2.720 44.605 42.059 -0.290 0.000 1.321 339 L HN -0.224 nan 8.230 nan 0.000 0.413 340 V N -1.086 118.794 119.914 -0.057 0.000 3.158 340 V HA 0.753 4.876 4.120 0.005 0.000 0.311 340 V C -1.272 174.814 176.094 -0.014 0.000 1.181 340 V CA -0.730 61.621 62.300 0.084 0.000 1.054 340 V CB 2.120 33.962 31.823 0.031 0.000 1.085 340 V HN 0.899 nan 8.190 nan 0.000 0.446 341 N N 0.295 119.073 118.700 0.130 0.000 2.405 341 N HA 0.891 5.634 4.740 0.005 0.000 0.285 341 N C -0.827 174.716 175.510 0.054 0.000 1.262 341 N CA -0.247 52.813 53.050 0.016 0.000 0.773 341 N CB 2.117 40.643 38.487 0.065 0.000 1.490 341 N HN 1.484 nan 8.380 nan 0.000 0.486 342 A N -0.128 122.673 122.820 -0.032 0.000 2.486 342 A HA 0.491 4.814 4.320 0.005 0.000 0.300 342 A C -1.125 176.411 177.584 -0.080 0.000 1.048 342 A CA -0.732 51.320 52.037 0.025 0.000 0.696 342 A CB 0.846 19.873 19.000 0.045 0.000 1.278 342 A HN 0.728 nan 8.150 nan 0.000 0.405 343 H N 1.228 120.362 119.070 0.107 0.000 2.707 343 H HA 0.214 4.773 4.556 0.005 0.000 0.359 343 H C 1.368 176.741 175.328 0.074 0.000 1.113 343 H CA 1.040 57.159 56.048 0.118 0.000 1.422 343 H CB 1.592 31.433 29.762 0.132 0.000 1.443 343 H HN 0.632 nan 8.280 nan 0.000 0.591 344 V N 0.706 120.731 119.914 0.186 0.000 3.650 344 V HA -0.017 4.106 4.120 0.005 0.000 0.271 344 V C 2.037 178.105 176.094 -0.042 0.000 1.281 344 V CA 0.333 62.632 62.300 -0.002 0.000 1.120 344 V CB -0.363 31.379 31.823 -0.135 0.000 0.856 344 V HN 0.467 nan 8.190 nan 0.000 0.443 345 V N 2.329 122.299 119.914 0.093 0.000 2.380 345 V HA -0.114 4.010 4.120 0.005 0.000 0.251 345 V C 0.450 176.570 176.094 0.044 0.000 1.063 345 V CA 2.980 65.339 62.300 0.098 0.000 1.055 345 V CB -1.029 30.920 31.823 0.210 0.000 0.657 345 V HN 0.630 nan 8.190 nan 0.000 0.455 346 P HA 0.257 nan 4.420 nan 0.000 0.237 346 P C 0.639 177.942 177.300 0.006 0.000 1.178 346 P CA 1.217 64.335 63.100 0.030 0.000 0.766 346 P CB -0.459 31.266 31.700 0.041 0.000 0.876 347 G N 0.017 108.808 108.800 -0.015 0.000 2.757 347 G HA2 -0.191 3.773 3.960 0.005 0.000 0.638 347 G HA3 -0.191 3.773 3.960 0.005 0.000 0.638 347 G C 0.960 175.841 174.900 -0.032 0.000 1.344 347 G CA -0.062 45.023 45.100 -0.025 0.000 0.855 347 G HN 0.199 nan 8.290 nan 0.000 0.537 348 S N -0.607 115.079 115.700 -0.024 0.000 2.442 348 S HA 0.070 4.544 4.470 0.005 0.000 0.236 348 S C 2.652 177.203 174.600 -0.081 0.000 1.007 348 S CA 1.811 59.976 58.200 -0.058 0.000 0.965 348 S CB -0.574 62.668 63.200 0.071 0.000 0.773 348 S HN 2.317 nan 8.310 nan 0.000 0.504 349 G N 1.512 110.294 108.800 -0.029 0.000 2.545 349 G HA2 -0.245 3.718 3.960 0.005 0.000 0.222 349 G HA3 -0.245 3.718 3.960 0.005 0.000 0.222 349 G C 1.438 176.303 174.900 -0.058 0.000 1.126 349 G CA 1.009 46.091 45.100 -0.030 0.000 0.754 349 G HN 0.527 nan 8.290 nan 0.000 0.583 350 V N 0.311 120.189 119.914 -0.059 0.000 2.332 350 V HA -0.183 3.941 4.120 0.005 0.000 0.248 350 V C 2.994 179.020 176.094 -0.113 0.000 1.055 350 V CA 2.148 64.409 62.300 -0.065 0.000 1.038 350 V CB -0.200 31.613 31.823 -0.017 0.000 0.651 350 V HN 0.241 nan 8.190 nan 0.000 0.450 351 V N -0.257 119.561 119.914 -0.160 0.000 2.379 351 V HA -0.218 3.905 4.120 0.005 0.000 0.245 351 V C 2.431 178.427 176.094 -0.164 0.000 1.044 351 V CA 2.255 64.444 62.300 -0.186 0.000 1.036 351 V CB -0.768 30.794 31.823 -0.435 0.000 0.664 351 V HN 0.535 nan 8.190 nan 0.000 0.453 352 K N 0.603 120.911 120.400 -0.152 0.000 2.063 352 K HA -0.120 4.203 4.320 0.005 0.000 0.208 352 K C 2.252 178.788 176.600 -0.106 0.000 1.048 352 K CA 1.587 57.831 56.287 -0.072 0.000 0.928 352 K CB -0.651 31.846 32.500 -0.005 0.000 0.713 352 K HN 0.547 nan 8.250 nan 0.000 0.442 353 G N 1.175 109.912 108.800 -0.104 0.000 2.402 353 G HA2 -0.191 3.772 3.960 0.005 0.000 0.216 353 G HA3 -0.191 3.772 3.960 0.005 0.000 0.216 353 G C 1.477 176.299 174.900 -0.131 0.000 1.162 353 G CA 0.436 45.474 45.100 -0.103 0.000 0.777 353 G HN 0.078 nan 8.290 nan 0.000 0.539 354 L N -0.117 121.003 121.223 -0.171 0.000 2.093 354 L HA -0.090 4.253 4.340 0.005 0.000 0.208 354 L C 2.935 179.633 176.870 -0.288 0.000 1.085 354 L CA 1.332 56.086 54.840 -0.144 0.000 0.755 354 L CB -0.380 41.564 42.059 -0.191 0.000 0.904 354 L HN 0.294 nan 8.230 nan 0.000 0.435 355 Q N 0.339 119.783 119.800 -0.593 0.000 2.167 355 Q HA -0.210 4.133 4.340 0.005 0.000 0.202 355 Q C 1.910 177.612 176.000 -0.497 0.000 0.970 355 Q CA 1.251 56.427 55.803 -1.045 0.000 0.855 355 Q CB 0.116 28.441 28.738 -0.689 0.000 0.911 355 Q HN 0.522 nan 8.270 nan 0.000 0.438 356 E N -0.655 119.386 120.200 -0.265 0.000 2.265 356 E HA -0.147 4.207 4.350 0.005 0.000 0.196 356 E C 1.771 178.287 176.600 -0.140 0.000 0.996 356 E CA 1.162 57.468 56.400 -0.158 0.000 0.832 356 E CB 0.304 29.942 29.700 -0.103 0.000 0.756 356 E HN 0.251 nan 8.360 nan 0.000 0.491 357 V N -0.392 119.433 119.914 -0.149 0.000 2.672 357 V HA 0.025 4.149 4.120 0.005 0.000 0.242 357 V C 2.190 178.190 176.094 -0.155 0.000 1.059 357 V CA 1.490 63.692 62.300 -0.164 0.000 1.081 357 V CB -0.016 31.664 31.823 -0.239 0.000 0.752 357 V HN 0.303 nan 8.190 nan 0.000 0.472 358 G N -0.311 108.434 108.800 -0.091 0.000 2.494 358 G HA2 -0.105 3.858 3.960 0.005 0.000 0.216 358 G HA3 -0.105 3.858 3.960 0.005 0.000 0.216 358 G C 1.510 176.488 174.900 0.130 0.000 1.140 358 G CA 0.595 45.786 45.100 0.151 0.000 0.801 358 G HN 0.347 nan 8.290 nan 0.000 0.536 359 L N 1.770 122.948 121.223 -0.074 0.000 1.956 359 L HA -0.026 4.317 4.340 0.005 0.000 0.216 359 L C 0.332 177.258 176.870 0.093 0.000 1.073 359 L CA 2.179 57.028 54.840 0.014 0.000 0.762 359 L CB -0.680 41.331 42.059 -0.079 0.000 0.889 359 L HN 0.124 nan 8.230 nan 0.000 0.433 360 P HA -0.153 nan 4.420 nan 0.000 0.222 360 P C 1.775 179.171 177.300 0.160 0.000 1.147 360 P CA 1.419 64.583 63.100 0.106 0.000 0.790 360 P CB -0.026 31.695 31.700 0.035 0.000 0.780 361 L N -1.843 119.459 121.223 0.133 0.000 2.591 361 L HA 0.101 4.445 4.340 0.005 0.000 0.228 361 L C 0.695 177.718 176.870 0.255 0.000 1.133 361 L CA 0.224 55.139 54.840 0.125 0.000 0.880 361 L CB -1.094 40.993 42.059 0.047 0.000 1.033 361 L HN 0.164 nan 8.230 nan 0.000 0.450 362 H N -0.182 118.967 119.070 0.132 0.000 2.886 362 H HA -0.111 4.449 4.556 0.006 0.000 0.294 362 H C 0.151 175.634 175.328 0.258 0.000 1.246 362 H CA -0.281 55.883 56.048 0.194 0.000 1.142 362 H CB -0.493 29.339 29.762 0.116 0.000 1.358 362 H HN 0.261 nan 8.280 nan 0.000 0.406 363 R N 0.271 120.977 120.500 0.343 0.000 2.553 363 R HA 0.651 4.994 4.340 0.005 0.000 0.263 363 R C 0.939 177.278 176.300 0.064 0.000 1.066 363 R CA 0.116 56.363 56.100 0.245 0.000 1.135 363 R CB 1.077 31.584 30.300 0.346 0.000 1.148 363 R HN 0.304 nan 8.270 nan 0.000 0.558 364 G N -1.187 107.454 108.800 -0.265 0.000 2.658 364 G HA2 0.518 4.481 3.960 0.005 0.000 0.292 364 G HA3 0.518 4.481 3.960 0.005 0.000 0.292 364 G C -1.409 172.984 174.900 -0.844 0.000 1.320 364 G CA -0.325 44.322 45.100 -0.754 0.000 0.933 364 G HN 0.576 nan 8.290 nan 0.000 0.476 365 C N 0.278 118.938 119.300 -1.066 0.000 2.626 365 C HA 0.808 5.272 4.460 0.005 0.000 0.310 365 C C -0.621 174.005 174.990 -0.608 0.000 1.191 365 C CA -0.693 57.819 59.018 -0.844 0.000 1.517 365 C CB 0.150 27.264 27.740 -1.044 0.000 2.102 365 C HN 0.624 nan 8.230 nan 0.000 0.479 366 L N 5.493 126.426 121.223 -0.483 0.000 2.329 366 L HA 0.621 4.964 4.340 0.005 0.000 0.279 366 L C -0.503 176.184 176.870 -0.306 0.000 1.014 366 L CA -0.496 54.082 54.840 -0.438 0.000 0.814 366 L CB 1.295 43.090 42.059 -0.440 0.000 1.257 366 L HN 0.470 nan 8.230 nan 0.000 0.424 367 L N 3.744 124.784 121.223 -0.304 0.000 2.322 367 L HA 0.484 4.827 4.340 0.005 0.000 0.279 367 L C -0.241 176.640 176.870 0.019 0.000 1.036 367 L CA -0.620 54.142 54.840 -0.129 0.000 0.807 367 L CB 2.003 44.004 42.059 -0.097 0.000 1.226 367 L HN 0.503 nan 8.230 nan 0.000 0.433 368 I N 2.688 123.266 120.570 0.014 0.000 2.260 368 I HA 0.103 4.276 4.170 0.005 0.000 0.297 368 I C 1.111 177.347 176.117 0.199 0.000 1.143 368 I CA 0.117 61.451 61.300 0.057 0.000 1.271 368 I CB 1.186 39.109 38.000 -0.128 0.000 1.461 368 I HN 0.787 nan 8.210 nan 0.000 0.530 369 A N 5.483 128.422 122.820 0.199 0.000 1.975 369 A HA 0.136 4.459 4.320 0.005 0.000 0.215 369 A C 0.740 178.416 177.584 0.152 0.000 1.170 369 A CA 0.861 52.997 52.037 0.165 0.000 0.656 369 A CB 0.128 19.127 19.000 -0.001 0.000 0.821 369 A HN 0.665 nan 8.150 nan 0.000 0.449 370 E N -1.420 118.846 120.200 0.110 0.000 2.383 370 E HA 0.608 4.961 4.350 0.005 0.000 0.275 370 E C -1.372 175.265 176.600 0.061 0.000 0.918 370 E CA -0.552 55.885 56.400 0.062 0.000 0.764 370 E CB 1.860 31.581 29.700 0.034 0.000 1.252 370 E HN 0.258 nan 8.360 nan 0.000 0.449 371 M N 0.816 120.432 119.600 0.027 0.000 2.664 371 M HA 0.243 4.726 4.480 0.005 0.000 0.314 371 M C 0.799 177.097 176.300 -0.003 0.000 1.200 371 M CA -0.618 54.697 55.300 0.025 0.000 0.916 371 M CB 1.954 34.569 32.600 0.026 0.000 1.717 371 M HN 0.638 nan 8.290 nan 0.000 0.470 372 S N -0.974 114.721 115.700 -0.008 0.000 2.528 372 S HA 0.058 4.531 4.470 0.005 0.000 0.219 372 S C 0.620 175.178 174.600 -0.071 0.000 0.985 372 S CA -0.134 58.045 58.200 -0.036 0.000 0.914 372 S CB -0.372 62.805 63.200 -0.039 0.000 0.776 372 S HN 0.722 nan 8.310 nan 0.000 0.526 373 S N 1.454 117.116 115.700 -0.064 0.000 2.610 373 S HA 0.452 4.925 4.470 0.005 0.000 0.273 373 S C -0.055 174.505 174.600 -0.067 0.000 1.274 373 S CA -0.634 57.519 58.200 -0.078 0.000 1.023 373 S CB 0.594 63.754 63.200 -0.066 0.000 0.962 373 S HN 0.211 nan 8.310 nan 0.000 0.523 374 T N 2.045 116.558 114.554 -0.068 0.000 2.902 374 T HA 0.465 4.818 4.350 0.005 0.000 0.301 374 T C 1.458 176.126 174.700 -0.052 0.000 1.012 374 T CA 0.865 62.932 62.100 -0.055 0.000 1.151 374 T CB 0.014 68.852 68.868 -0.050 0.000 0.946 374 T HN 1.543 nan 8.240 nan 0.000 0.542 375 G N 2.877 111.647 108.800 -0.050 0.000 2.159 375 G HA2 -0.297 3.666 3.960 0.005 0.000 0.256 375 G HA3 -0.297 3.666 3.960 0.005 0.000 0.256 375 G C 0.451 175.310 174.900 -0.069 0.000 0.977 375 G CA 0.244 45.312 45.100 -0.053 0.000 0.652 375 G HN 1.046 nan 8.290 nan 0.000 0.531 376 S N -0.429 115.227 115.700 -0.074 0.000 2.642 376 S HA 0.188 4.661 4.470 0.005 0.000 0.308 376 S C 1.657 176.179 174.600 -0.130 0.000 1.255 376 S CA 0.468 58.608 58.200 -0.100 0.000 1.057 376 S CB 0.146 63.296 63.200 -0.084 0.000 0.785 376 S HN 0.571 nan 8.310 nan 0.000 0.500 377 L N 4.034 125.140 121.223 -0.195 0.000 2.592 377 L HA 0.239 4.583 4.340 0.005 0.000 0.227 377 L C 1.568 178.178 176.870 -0.433 0.000 1.127 377 L CA 0.103 54.798 54.840 -0.241 0.000 0.884 377 L CB -0.407 41.521 42.059 -0.218 0.000 1.065 377 L HN 0.778 nan 8.230 nan 0.000 0.457 378 A N 1.211 123.754 122.820 -0.463 0.000 3.063 378 A HA 0.373 4.697 4.320 0.005 0.000 0.263 378 A C 0.578 178.088 177.584 -0.123 0.000 1.736 378 A CA 0.045 51.765 52.037 -0.529 0.000 1.408 378 A CB -0.968 17.860 19.000 -0.287 0.000 1.108 378 A HN 0.341 nan 8.150 nan 0.000 0.621 379 T N -3.446 111.069 114.554 -0.064 0.000 2.865 379 T HA 0.758 5.111 4.350 0.005 0.000 0.294 379 T C 0.815 175.554 174.700 0.066 0.000 1.119 379 T CA 0.191 62.297 62.100 0.009 0.000 1.007 379 T CB 1.207 70.062 68.868 -0.021 0.000 1.225 379 T HN 1.966 nan 8.240 nan 0.000 0.515 380 G N 1.508 110.333 108.800 0.042 0.000 2.651 380 G HA2 -0.343 3.621 3.960 0.005 0.000 0.315 380 G HA3 -0.343 3.621 3.960 0.005 0.000 0.315 380 G C 0.598 175.535 174.900 0.062 0.000 1.258 380 G CA 0.881 46.006 45.100 0.042 0.000 1.002 380 G HN 0.845 nan 8.290 nan 0.000 0.551 381 D N -0.654 119.783 120.400 0.063 0.000 2.221 381 D HA -0.074 4.569 4.640 0.005 0.000 0.204 381 D C 1.836 178.184 176.300 0.081 0.000 0.982 381 D CA 1.763 55.797 54.000 0.056 0.000 0.857 381 D CB -0.166 40.662 40.800 0.047 0.000 0.934 381 D HN 0.482 nan 8.370 nan 0.000 0.475 382 Y N 1.320 121.620 120.300 0.001 0.000 2.163 382 Y HA -0.221 4.327 4.550 -0.003 0.000 0.288 382 Y C 2.396 178.299 175.900 0.006 0.000 1.136 382 Y CA 1.757 59.862 58.100 0.009 0.000 1.147 382 Y CB -0.187 38.280 38.460 0.012 0.000 0.987 382 Y HN -0.121 nan 8.280 nan 0.000 0.509 383 T N 0.531 115.241 114.554 0.260 0.000 2.746 383 T HA -0.175 4.178 4.350 0.005 0.000 0.267 383 T C 1.854 176.556 174.700 0.003 0.000 1.039 383 T CA 1.682 63.856 62.100 0.124 0.000 1.142 383 T CB -0.235 68.668 68.868 0.059 0.000 0.866 383 T HN 0.315 nan 8.240 nan 0.000 0.444 384 R N 0.681 121.183 120.500 0.003 0.000 2.096 384 R HA 0.036 4.379 4.340 0.005 0.000 0.235 384 R C 2.796 179.079 176.300 -0.028 0.000 1.127 384 R CA 1.199 57.286 56.100 -0.022 0.000 0.968 384 R CB -0.410 29.887 30.300 -0.005 0.000 0.861 384 R HN 0.367 nan 8.270 nan 0.000 0.440 385 A N 1.126 123.917 122.820 -0.048 0.000 1.902 385 A HA -0.128 4.195 4.320 0.005 0.000 0.217 385 A C 2.360 179.906 177.584 -0.064 0.000 1.181 385 A CA 1.640 53.633 52.037 -0.073 0.000 0.623 385 A CB -0.674 18.236 19.000 -0.150 0.000 0.818 385 A HN 0.402 nan 8.150 nan 0.000 0.443 386 A N -0.385 122.388 122.820 -0.079 0.000 1.892 386 A HA -0.103 4.220 4.320 0.005 0.000 0.218 386 A C 2.257 179.906 177.584 0.108 0.000 1.188 386 A CA 2.149 54.191 52.037 0.009 0.000 0.631 386 A CB -1.113 17.921 19.000 0.056 0.000 0.822 386 A HN 0.460 nan 8.150 nan 0.000 0.447 387 V N -0.093 119.826 119.914 0.009 0.000 2.261 387 V HA -0.291 3.832 4.120 0.005 0.000 0.246 387 V C 2.611 178.758 176.094 0.089 0.000 1.047 387 V CA 2.282 64.588 62.300 0.009 0.000 1.015 387 V CB -0.908 30.832 31.823 -0.140 0.000 0.642 387 V HN 0.533 nan 8.190 nan 0.000 0.446 388 R N -0.637 119.896 120.500 0.055 0.000 2.103 388 R HA -0.211 4.132 4.340 0.005 0.000 0.242 388 R C 2.343 178.705 176.300 0.103 0.000 1.142 388 R CA 2.098 58.242 56.100 0.072 0.000 0.960 388 R CB -0.425 29.901 30.300 0.043 0.000 0.858 388 R HN 0.465 nan 8.270 nan 0.000 0.439 389 M N 0.042 119.697 119.600 0.092 0.000 2.175 389 M HA -0.108 4.376 4.480 0.005 0.000 0.264 389 M C 2.204 178.611 176.300 0.178 0.000 1.063 389 M CA 1.609 56.989 55.300 0.134 0.000 1.119 389 M CB -0.027 32.596 32.600 0.039 0.000 1.377 389 M HN 0.244 nan 8.290 nan 0.000 0.415 390 A N 0.275 123.142 122.820 0.079 0.000 1.877 390 A HA -0.193 4.130 4.320 0.005 0.000 0.216 390 A C 1.813 179.506 177.584 0.183 0.000 1.186 390 A CA 1.899 53.914 52.037 -0.037 0.000 0.620 390 A CB -0.773 17.949 19.000 -0.463 0.000 0.822 390 A HN 0.630 nan 8.150 nan 0.000 0.443 391 E N -0.185 120.156 120.200 0.235 0.000 2.110 391 E HA -0.213 4.141 4.350 0.005 0.000 0.193 391 E C 1.909 178.626 176.600 0.195 0.000 0.988 391 E CA 1.303 57.900 56.400 0.328 0.000 0.804 391 E CB -0.150 29.701 29.700 0.252 0.000 0.745 391 E HN 0.941 nan 8.360 nan 0.000 0.458 392 E N -0.036 120.248 120.200 0.140 0.000 2.478 392 E HA -0.097 4.256 4.350 0.005 0.000 0.194 392 E C 0.256 176.741 176.600 -0.192 0.000 1.045 392 E CA 0.607 57.003 56.400 -0.008 0.000 0.868 392 E CB 0.104 29.788 29.700 -0.026 0.000 0.885 392 E HN 0.357 nan 8.360 nan 0.000 0.505 393 H N 0.337 119.462 119.070 0.093 0.000 2.651 393 H HA 0.154 4.713 4.556 0.005 0.000 0.241 393 H C 0.749 176.156 175.328 0.132 0.000 1.225 393 H CA 0.268 56.377 56.048 0.100 0.000 0.942 393 H CB 1.114 30.933 29.762 0.096 0.000 1.996 393 H HN 0.198 nan 8.280 nan 0.000 0.600 394 S N -0.858 114.957 115.700 0.193 0.000 2.547 394 S HA -0.130 4.343 4.470 0.005 0.000 0.235 394 S C 1.665 176.358 174.600 0.154 0.000 0.980 394 S CA 0.702 59.010 58.200 0.180 0.000 0.941 394 S CB 0.217 63.483 63.200 0.110 0.000 0.763 394 S HN 0.482 nan 8.310 nan 0.000 0.532 395 E N -0.542 119.758 120.200 0.166 0.000 2.338 395 E HA 0.013 4.366 4.350 0.005 0.000 0.197 395 E C 1.120 177.941 176.600 0.368 0.000 1.007 395 E CA 0.938 57.447 56.400 0.182 0.000 0.849 395 E CB 0.014 29.789 29.700 0.126 0.000 0.774 395 E HN 0.714 nan 8.360 nan 0.000 0.506 396 F N -1.122 118.913 119.950 0.141 0.000 2.675 396 F HA 0.191 4.721 4.527 0.005 0.000 0.315 396 F C -0.022 175.738 175.800 -0.068 0.000 0.888 396 F CA -0.150 57.888 58.000 0.064 0.000 1.100 396 F CB 0.825 39.853 39.000 0.047 0.000 0.908 396 F HN -0.365 nan 8.300 nan 0.000 0.657 397 V N 3.623 123.500 119.914 -0.062 0.000 2.455 397 V HA 0.168 4.291 4.120 0.005 0.000 0.273 397 V C 1.113 177.114 176.094 -0.155 0.000 1.045 397 V CA 0.417 62.570 62.300 -0.246 0.000 0.976 397 V CB 0.829 32.566 31.823 -0.144 0.000 0.993 397 V HN 0.230 nan 8.190 nan 0.000 0.475 398 V N 2.042 121.768 119.914 -0.313 0.000 3.578 398 V HA 0.815 4.938 4.120 0.005 0.000 0.290 398 V C 0.695 176.700 176.094 -0.148 0.000 1.376 398 V CA 0.850 63.035 62.300 -0.191 0.000 1.083 398 V CB -0.182 31.447 31.823 -0.324 0.000 0.911 398 V HN 1.044 nan 8.190 nan 0.000 0.433 399 G N -0.013 108.525 108.800 -0.437 0.000 2.404 399 G HA2 0.428 4.391 3.960 0.005 0.000 0.253 399 G HA3 0.428 4.391 3.960 0.005 0.000 0.253 399 G C -1.825 172.377 174.900 -1.163 0.000 1.253 399 G CA -0.531 44.134 45.100 -0.724 0.000 0.917 399 G HN 0.148 nan 8.290 nan 0.000 0.480 400 F N -0.034 119.722 119.950 -0.323 0.000 2.576 400 F HA 0.665 5.197 4.527 0.008 0.000 0.313 400 F C 0.053 175.776 175.800 -0.128 0.000 1.078 400 F CA -1.047 56.815 58.000 -0.230 0.000 0.921 400 F CB 2.057 40.937 39.000 -0.200 0.000 1.232 400 F HN 0.178 nan 8.300 nan 0.000 0.459 401 I N 2.706 123.339 120.570 0.104 0.000 2.352 401 I HA 0.432 4.606 4.170 0.005 0.000 0.290 401 I C 0.122 176.332 176.117 0.155 0.000 1.036 401 I CA 0.067 61.435 61.300 0.113 0.000 1.336 401 I CB 0.345 38.395 38.000 0.082 0.000 1.407 401 I HN 0.727 nan 8.210 nan 0.000 0.497 402 S N 3.244 119.035 115.700 0.152 0.000 2.643 402 S HA 0.595 5.068 4.470 0.005 0.000 0.270 402 S C 0.324 174.982 174.600 0.096 0.000 1.166 402 S CA -0.230 58.041 58.200 0.119 0.000 0.815 402 S CB 1.404 64.681 63.200 0.128 0.000 1.139 402 S HN 0.618 nan 8.310 nan 0.000 0.472 403 G N 0.122 108.956 108.800 0.057 0.000 2.744 403 G HA2 0.462 4.425 3.960 0.005 0.000 0.211 403 G HA3 0.462 4.425 3.960 0.005 0.000 0.211 403 G C 0.430 175.348 174.900 0.029 0.000 1.146 403 G CA 0.610 45.736 45.100 0.043 0.000 0.787 403 G HN 1.639 nan 8.290 nan 0.000 0.534 404 S N -1.476 114.228 115.700 0.007 0.000 2.672 404 S HA 0.496 4.969 4.470 0.005 0.000 0.271 404 S C -0.706 173.801 174.600 -0.155 0.000 1.171 404 S CA -0.898 57.273 58.200 -0.048 0.000 0.817 404 S CB 1.483 64.652 63.200 -0.051 0.000 1.150 404 S HN 0.185 nan 8.310 nan 0.000 0.478 405 R N 0.452 120.773 120.500 -0.299 0.000 2.502 405 R HA 0.302 4.646 4.340 0.005 0.000 0.292 405 R C 0.935 177.048 176.300 -0.312 0.000 0.998 405 R CA 0.650 56.386 56.100 -0.606 0.000 1.056 405 R CB 0.174 30.237 30.300 -0.394 0.000 0.939 405 R HN 0.769 nan 8.270 nan 0.000 0.411 406 V N -0.023 119.761 119.914 -0.218 0.000 3.612 406 V HA 0.235 4.358 4.120 0.005 0.000 0.268 406 V C 0.320 176.336 176.094 -0.129 0.000 1.365 406 V CA 0.309 62.505 62.300 -0.175 0.000 1.044 406 V CB 0.822 32.441 31.823 -0.339 0.000 0.820 406 V HN 0.522 nan 8.190 nan 0.000 0.444 407 S N -0.063 115.693 115.700 0.094 0.000 2.566 407 S HA 0.651 5.125 4.470 0.005 0.000 0.298 407 S C 0.281 175.038 174.600 0.261 0.000 1.083 407 S CA -0.693 57.616 58.200 0.182 0.000 0.978 407 S CB 1.950 65.360 63.200 0.349 0.000 1.073 407 S HN 0.154 nan 8.310 nan 0.000 0.491 408 M N 1.993 121.716 119.600 0.204 0.000 2.428 408 M HA 0.239 4.722 4.480 0.005 0.000 0.239 408 M C -0.003 176.406 176.300 0.182 0.000 1.121 408 M CA 0.383 55.777 55.300 0.156 0.000 1.019 408 M CB -0.869 31.786 32.600 0.091 0.000 1.485 408 M HN 0.535 nan 8.290 nan 0.000 0.484 409 K N 2.377 122.936 120.400 0.264 0.000 2.349 409 K HA 0.103 4.426 4.320 0.005 0.000 0.289 409 K C -1.480 175.215 176.600 0.158 0.000 1.064 409 K CA -1.186 55.206 56.287 0.174 0.000 0.947 409 K CB 1.021 33.599 32.500 0.129 0.000 1.007 409 K HN -0.060 nan 8.250 nan 0.000 0.478 410 P HA -0.167 nan 4.420 nan 0.000 0.229 410 P C 0.321 177.655 177.300 0.056 0.000 1.160 410 P CA 0.989 64.148 63.100 0.099 0.000 0.777 410 P CB 0.342 32.081 31.700 0.065 0.000 0.814 411 E N -0.084 120.066 120.200 -0.083 0.000 2.347 411 E HA -0.082 4.271 4.350 0.005 0.000 0.196 411 E C 0.406 176.902 176.600 -0.173 0.000 1.008 411 E CA 0.213 56.513 56.400 -0.166 0.000 0.852 411 E CB -0.855 28.672 29.700 -0.288 0.000 0.783 411 E HN 0.339 nan 8.360 nan 0.000 0.505 412 F N 1.293 121.259 119.950 0.026 0.000 2.410 412 F HA 0.284 4.816 4.527 0.008 0.000 0.348 412 F C 0.756 176.505 175.800 -0.086 0.000 1.106 412 F CA -0.993 56.967 58.000 -0.067 0.000 1.163 412 F CB 0.871 39.874 39.000 0.006 0.000 1.129 412 F HN -0.248 nan 8.300 nan 0.000 0.516 413 L N 3.877 125.128 121.223 0.045 0.000 2.350 413 L HA 0.304 4.647 4.340 0.005 0.000 0.275 413 L C -0.774 176.021 176.870 -0.125 0.000 1.099 413 L CA -0.510 54.328 54.840 -0.003 0.000 0.808 413 L CB 0.637 42.657 42.059 -0.065 0.000 1.149 413 L HN 0.562 nan 8.230 nan 0.000 0.442 414 H N 2.983 122.147 119.070 0.157 0.000 2.638 414 H HA 0.508 5.066 4.556 0.004 0.000 0.317 414 H C -1.060 174.325 175.328 0.096 0.000 1.006 414 H CA -0.496 55.646 56.048 0.158 0.000 1.222 414 H CB 1.235 31.093 29.762 0.160 0.000 1.419 414 H HN 0.246 nan 8.280 nan 0.000 0.489 415 L N 2.986 124.297 121.223 0.147 0.000 2.307 415 L HA 0.469 4.812 4.340 0.005 0.000 0.284 415 L C 0.087 177.036 176.870 0.131 0.000 1.023 415 L CA -0.215 54.690 54.840 0.108 0.000 0.810 415 L CB 1.842 43.924 42.059 0.039 0.000 1.231 415 L HN 0.604 nan 8.230 nan 0.000 0.423 416 T N 4.314 118.942 114.554 0.123 0.000 2.833 416 T HA 0.492 4.845 4.350 0.005 0.000 0.297 416 T C -2.580 172.182 174.700 0.103 0.000 1.015 416 T CA -1.068 61.100 62.100 0.113 0.000 0.963 416 T CB 1.676 70.610 68.868 0.110 0.000 0.955 416 T HN 0.299 nan 8.240 nan 0.000 0.449 417 P HA 0.468 nan 4.420 nan 0.000 0.284 417 P C 0.494 177.848 177.300 0.091 0.000 1.292 417 P CA -0.149 63.004 63.100 0.087 0.000 0.800 417 P CB 0.532 32.276 31.700 0.073 0.000 1.188 418 G N -1.645 107.223 108.800 0.113 0.000 2.326 418 G HA2 -0.085 3.878 3.960 0.005 0.000 0.286 418 G HA3 -0.085 3.878 3.960 0.005 0.000 0.286 418 G C -0.514 174.575 174.900 0.314 0.000 1.096 418 G CA -0.225 44.946 45.100 0.118 0.000 1.003 418 G HN 0.465 nan 8.290 nan 0.000 0.503 419 V N 0.349 120.483 119.914 0.366 0.000 2.487 419 V HA 0.782 4.906 4.120 0.005 0.000 0.298 419 V C 0.200 176.378 176.094 0.140 0.000 1.028 419 V CA -0.461 61.990 62.300 0.253 0.000 0.860 419 V CB 1.901 33.813 31.823 0.149 0.000 0.991 419 V HN 0.589 nan 8.190 nan 0.000 0.427 420 Q N 2.061 121.934 119.800 0.121 0.000 2.482 420 Q HA 0.502 4.845 4.340 0.005 0.000 0.286 420 Q C 0.267 176.355 176.000 0.146 0.000 1.007 420 Q CA -0.828 55.010 55.803 0.058 0.000 0.801 420 Q CB 2.844 31.335 28.738 -0.411 0.000 1.455 420 Q HN 0.579 nan 8.270 nan 0.000 0.398 421 L N 0.284 121.575 121.223 0.113 0.000 2.056 421 L HA -0.042 4.301 4.340 0.005 0.000 0.207 421 L C 0.517 177.377 176.870 -0.017 0.000 1.078 421 L CA 1.097 55.907 54.840 -0.049 0.000 0.749 421 L CB -0.034 41.894 42.059 -0.220 0.000 0.901 421 L HN 0.510 nan 8.230 nan 0.000 0.433 422 E N 0.645 120.834 120.200 -0.018 0.000 2.349 422 E HA 0.333 4.686 4.350 0.005 0.000 0.265 422 E C -0.178 176.440 176.600 0.029 0.000 1.064 422 E CA -0.163 56.235 56.400 -0.005 0.000 0.886 422 E CB 1.179 30.870 29.700 -0.014 0.000 1.036 422 E HN 0.109 nan 8.360 nan 0.000 0.413 423 A N 1.199 124.046 122.820 0.044 0.000 2.407 423 A HA 0.588 4.912 4.320 0.005 0.000 0.248 423 A C 0.651 178.294 177.584 0.097 0.000 1.082 423 A CA 0.801 52.884 52.037 0.075 0.000 0.785 423 A CB 0.348 19.380 19.000 0.054 0.000 1.020 423 A HN 0.664 nan 8.150 nan 0.000 0.489 424 G N -0.465 108.427 108.800 0.152 0.000 2.356 424 G HA2 0.604 4.567 3.960 0.005 0.000 0.266 424 G HA3 0.604 4.567 3.960 0.005 0.000 0.266 424 G C -0.268 174.781 174.900 0.249 0.000 1.312 424 G CA 0.148 45.353 45.100 0.174 0.000 0.922 424 G HN 2.167 nan 8.290 nan 0.000 0.480 425 G N -0.987 107.961 108.800 0.246 0.000 2.561 425 G HA2 0.731 4.694 3.960 0.005 0.000 0.310 425 G HA3 0.731 4.694 3.960 0.005 0.000 0.310 425 G C -1.534 173.455 174.900 0.150 0.000 1.292 425 G CA 0.898 46.050 45.100 0.086 0.000 0.811 425 G HN 1.381 nan 8.290 nan 0.000 0.482 426 D N -2.121 118.297 120.400 0.029 0.000 2.650 426 D HA 0.299 4.942 4.640 0.005 0.000 0.255 426 D C 0.513 176.821 176.300 0.013 0.000 1.135 426 D CA -0.621 53.413 54.000 0.057 0.000 1.099 426 D CB 0.528 41.365 40.800 0.062 0.000 1.273 426 D HN 0.345 nan 8.370 nan 0.000 0.628 427 N N -0.591 118.117 118.700 0.013 0.000 2.314 427 N HA 0.046 4.789 4.740 0.005 0.000 0.200 427 N C 0.175 175.678 175.510 -0.011 0.000 1.135 427 N CA 0.001 53.052 53.050 0.002 0.000 0.835 427 N CB 0.064 38.555 38.487 0.007 0.000 0.989 427 N HN 0.439 nan 8.380 nan 0.000 0.478 428 L N -0.671 120.539 121.223 -0.022 0.000 3.313 428 L HA 0.391 4.734 4.340 0.005 0.000 0.320 428 L C 0.809 177.651 176.870 -0.048 0.000 1.304 428 L CA -0.163 54.659 54.840 -0.031 0.000 0.920 428 L CB 0.543 42.586 42.059 -0.027 0.000 1.357 428 L HN 0.225 nan 8.230 nan 0.000 0.602 429 G N 0.129 108.897 108.800 -0.055 0.000 2.176 429 G HA2 -0.336 3.627 3.960 0.005 0.000 0.253 429 G HA3 -0.336 3.627 3.960 0.005 0.000 0.253 429 G C 0.219 175.054 174.900 -0.108 0.000 0.979 429 G CA 0.284 45.342 45.100 -0.069 0.000 0.641 429 G HN 0.412 nan 8.290 nan 0.000 0.530 430 Q N 1.036 120.748 119.800 -0.147 0.000 2.314 430 Q HA 0.619 4.962 4.340 0.005 0.000 0.258 430 Q C 0.201 175.983 176.000 -0.362 0.000 0.954 430 Q CA 0.373 56.016 55.803 -0.267 0.000 0.890 430 Q CB 0.398 28.939 28.738 -0.328 0.000 1.210 430 Q HN 0.584 nan 8.270 nan 0.000 0.410 431 Q N 2.664 122.227 119.800 -0.395 0.000 2.375 431 Q HA 0.450 4.794 4.340 0.005 0.000 0.271 431 Q C -1.368 174.411 176.000 -0.368 0.000 1.074 431 Q CA -0.776 54.838 55.803 -0.314 0.000 0.808 431 Q CB 1.804 30.463 28.738 -0.132 0.000 1.327 431 Q HN 0.583 nan 8.270 nan 0.000 0.441 432 Y N 0.759 121.073 120.300 0.023 0.000 2.393 432 Y HA 0.442 4.996 4.550 0.008 0.000 0.341 432 Y C -0.315 175.607 175.900 0.037 0.000 0.988 432 Y CA -0.808 57.312 58.100 0.034 0.000 1.078 432 Y CB 1.814 40.300 38.460 0.042 0.000 1.203 432 Y HN 0.613 nan 8.280 nan 0.000 0.453 433 N N -0.345 118.489 118.700 0.223 0.000 2.312 433 N HA 0.566 5.310 4.740 0.005 0.000 0.296 433 N C -1.149 174.450 175.510 0.148 0.000 1.193 433 N CA -0.897 52.239 53.050 0.142 0.000 0.773 433 N CB 1.587 40.132 38.487 0.098 0.000 1.435 433 N HN 0.565 nan 8.380 nan 0.000 0.484 434 S N 0.157 115.923 115.700 0.109 0.000 2.617 434 S HA 0.380 4.853 4.470 0.005 0.000 0.269 434 S C -1.871 172.796 174.600 0.113 0.000 1.292 434 S CA -0.951 57.312 58.200 0.105 0.000 1.010 434 S CB 1.612 64.850 63.200 0.063 0.000 0.944 434 S HN 0.305 nan 8.310 nan 0.000 0.536 435 P HA -0.173 nan 4.420 nan 0.000 0.216 435 P C 1.688 179.047 177.300 0.099 0.000 1.153 435 P CA 1.347 64.529 63.100 0.137 0.000 0.858 435 P CB -0.009 31.785 31.700 0.157 0.000 0.789 436 Q N -0.293 119.549 119.800 0.071 0.000 2.096 436 Q HA -0.269 4.074 4.340 0.005 0.000 0.204 436 Q C 2.229 178.256 176.000 0.045 0.000 0.982 436 Q CA 1.842 57.675 55.803 0.050 0.000 0.850 436 Q CB -0.296 28.461 28.738 0.031 0.000 0.901 436 Q HN 0.102 nan 8.270 nan 0.000 0.422 437 E N -0.585 119.644 120.200 0.048 0.000 2.072 437 E HA -0.135 4.218 4.350 0.005 0.000 0.191 437 E C 1.790 178.416 176.600 0.045 0.000 0.985 437 E CA 1.434 57.858 56.400 0.040 0.000 0.801 437 E CB -0.177 29.550 29.700 0.044 0.000 0.750 437 E HN 0.219 nan 8.360 nan 0.000 0.452 438 V N 0.526 120.479 119.914 0.064 0.000 2.407 438 V HA -0.144 3.979 4.120 0.005 0.000 0.245 438 V C 2.154 178.289 176.094 0.069 0.000 1.041 438 V CA 1.271 63.612 62.300 0.068 0.000 1.040 438 V CB -0.251 31.627 31.823 0.093 0.000 0.671 438 V HN 0.345 nan 8.190 nan 0.000 0.455 439 I N 0.219 120.840 120.570 0.084 0.000 2.429 439 I HA 0.049 4.222 4.170 0.005 0.000 0.247 439 I C 2.498 178.652 176.117 0.060 0.000 1.099 439 I CA 1.704 63.062 61.300 0.098 0.000 1.422 439 I CB -1.755 36.329 38.000 0.139 0.000 1.112 439 I HN 0.338 nan 8.210 nan 0.000 0.430 440 G N 0.761 109.586 108.800 0.041 0.000 2.454 440 G HA2 -0.189 3.774 3.960 0.005 0.000 0.214 440 G HA3 -0.189 3.774 3.960 0.005 0.000 0.214 440 G C 1.797 176.696 174.900 -0.002 0.000 1.217 440 G CA 0.338 45.443 45.100 0.009 0.000 0.799 440 G HN 0.140 nan 8.290 nan 0.000 0.538 441 K N 0.359 120.761 120.400 0.005 0.000 2.137 441 K HA 0.117 4.440 4.320 0.005 0.000 0.202 441 K C 2.449 179.044 176.600 -0.009 0.000 1.052 441 K CA 0.366 56.651 56.287 -0.004 0.000 0.961 441 K CB -0.021 32.480 32.500 0.002 0.000 0.741 441 K HN 0.162 nan 8.250 nan 0.000 0.452 442 R N -0.940 119.558 120.500 -0.003 0.000 2.312 442 R HA 0.074 4.418 4.340 0.005 0.000 0.205 442 R C 0.808 177.085 176.300 -0.040 0.000 0.904 442 R CA 0.569 56.659 56.100 -0.017 0.000 1.052 442 R CB 0.402 30.700 30.300 -0.003 0.000 1.014 442 R HN 0.362 nan 8.270 nan 0.000 0.503 443 G N 1.305 110.091 108.800 -0.024 0.000 2.153 443 G HA2 -0.313 3.650 3.960 0.005 0.000 0.252 443 G HA3 -0.313 3.650 3.960 0.005 0.000 0.252 443 G C 0.148 175.026 174.900 -0.037 0.000 0.994 443 G CA 0.618 45.697 45.100 -0.035 0.000 0.698 443 G HN 0.360 nan 8.290 nan 0.000 0.521 444 S N -0.914 114.792 115.700 0.011 0.000 2.600 444 S HA 0.455 4.928 4.470 0.005 0.000 0.265 444 S C 1.279 175.985 174.600 0.177 0.000 1.325 444 S CA 0.349 58.599 58.200 0.084 0.000 1.002 444 S CB 0.646 63.909 63.200 0.106 0.000 0.921 444 S HN 0.230 nan 8.310 nan 0.000 0.554 445 D N 0.931 121.479 120.400 0.247 0.000 2.338 445 D HA 0.282 4.925 4.640 0.005 0.000 0.224 445 D C 0.036 176.457 176.300 0.201 0.000 0.967 445 D CA 0.890 55.067 54.000 0.295 0.000 0.896 445 D CB 0.235 41.218 40.800 0.304 0.000 1.028 445 D HN 0.414 nan 8.370 nan 0.000 0.493 446 I N 1.574 122.226 120.570 0.137 0.000 2.569 446 I HA 0.250 4.424 4.170 0.005 0.000 0.290 446 I C -0.435 175.745 176.117 0.104 0.000 1.088 446 I CA -1.024 60.325 61.300 0.082 0.000 1.047 446 I CB 2.873 40.883 38.000 0.016 0.000 1.237 446 I HN -0.164 nan 8.210 nan 0.000 0.421 447 I N 4.129 124.761 120.570 0.104 0.000 2.396 447 I HA 0.551 4.724 4.170 0.005 0.000 0.292 447 I C -0.770 175.382 176.117 0.058 0.000 0.999 447 I CA -0.315 61.042 61.300 0.096 0.000 1.310 447 I CB 1.120 39.193 38.000 0.122 0.000 1.404 447 I HN 0.386 nan 8.210 nan 0.000 0.496 448 I N 6.667 127.269 120.570 0.053 0.000 2.321 448 I HA 0.410 4.583 4.170 0.005 0.000 0.291 448 I C -0.660 175.439 176.117 -0.030 0.000 0.998 448 I CA -0.704 60.609 61.300 0.022 0.000 1.227 448 I CB 1.709 39.746 38.000 0.061 0.000 1.368 448 I HN 0.395 nan 8.210 nan 0.000 0.466 449 V N 5.844 125.690 119.914 -0.112 0.000 2.525 449 V HA 0.520 4.643 4.120 0.005 0.000 0.299 449 V C 0.514 176.488 176.094 -0.199 0.000 1.034 449 V CA -0.337 61.825 62.300 -0.230 0.000 0.863 449 V CB 1.310 32.800 31.823 -0.556 0.000 0.999 449 V HN 0.935 nan 8.190 nan 0.000 0.423 450 G N 3.304 112.026 108.800 -0.130 0.000 2.529 450 G HA2 0.106 4.069 3.960 0.005 0.000 0.220 450 G HA3 0.106 4.069 3.960 0.005 0.000 0.220 450 G C 1.100 175.939 174.900 -0.101 0.000 1.976 450 G CA -0.113 44.933 45.100 -0.089 0.000 0.789 450 G HN 0.540 nan 8.290 nan 0.000 0.695 451 R N 0.348 120.817 120.500 -0.052 0.000 2.117 451 R HA -0.066 4.277 4.340 0.005 0.000 0.243 451 R C 2.669 178.909 176.300 -0.101 0.000 1.143 451 R CA 1.217 57.285 56.100 -0.053 0.000 0.968 451 R CB -0.627 29.673 30.300 -0.000 0.000 0.863 451 R HN 0.403 nan 8.270 nan 0.000 0.444 452 G N 0.743 109.431 108.800 -0.186 0.000 2.507 452 G HA2 -0.264 3.699 3.960 0.005 0.000 0.221 452 G HA3 -0.264 3.699 3.960 0.005 0.000 0.221 452 G C 1.336 176.219 174.900 -0.029 0.000 1.119 452 G CA 1.111 46.130 45.100 -0.136 0.000 0.751 452 G HN 0.260 nan 8.290 nan 0.000 0.574 453 I N -0.099 120.386 120.570 -0.141 0.000 2.899 453 I HA 0.117 4.290 4.170 0.005 0.000 0.257 453 I C 2.296 178.390 176.117 -0.039 0.000 1.115 453 I CA -0.120 61.147 61.300 -0.055 0.000 1.451 453 I CB 0.004 37.935 38.000 -0.115 0.000 1.251 453 I HN -0.034 nan 8.210 nan 0.000 0.456 454 I N 1.253 121.787 120.570 -0.060 0.000 2.361 454 I HA -0.227 3.946 4.170 0.005 0.000 0.251 454 I C 2.715 178.818 176.117 -0.024 0.000 1.133 454 I CA 1.774 63.050 61.300 -0.042 0.000 1.413 454 I CB -1.178 36.797 38.000 -0.042 0.000 1.073 454 I HN 0.322 nan 8.210 nan 0.000 0.424 455 S N 0.856 116.543 115.700 -0.021 0.000 2.489 455 S HA 0.155 4.628 4.470 0.005 0.000 0.228 455 S C 1.320 175.918 174.600 -0.004 0.000 0.995 455 S CA 0.136 58.330 58.200 -0.011 0.000 0.934 455 S CB -0.339 62.854 63.200 -0.011 0.000 0.771 455 S HN 0.310 nan 8.310 nan 0.000 0.522 456 A N 1.148 123.968 122.820 0.000 0.000 2.466 456 A HA 0.711 5.034 4.320 0.005 0.000 0.238 456 A C 1.658 179.243 177.584 0.000 0.000 1.074 456 A CA 0.178 52.219 52.037 0.007 0.000 0.774 456 A CB -0.340 18.672 19.000 0.020 0.000 1.015 456 A HN 0.735 nan 8.150 nan 0.000 0.498 457 A N 0.756 123.576 122.820 0.000 0.000 1.858 457 A HA -0.034 4.289 4.320 0.005 0.000 0.216 457 A C 1.041 178.623 177.584 -0.003 0.000 1.190 457 A CA 1.926 53.962 52.037 -0.002 0.000 0.617 457 A CB -0.332 18.667 19.000 -0.002 0.000 0.827 457 A HN 0.796 nan 8.150 nan 0.000 0.443 458 D N -1.475 118.924 120.400 -0.002 0.000 2.443 458 D HA 0.447 5.090 4.640 0.005 0.000 0.221 458 D C 0.862 177.162 176.300 -0.001 0.000 1.097 458 D CA -0.370 53.628 54.000 -0.003 0.000 0.865 458 D CB 0.800 41.598 40.800 -0.003 0.000 1.034 458 D HN 0.033 nan 8.370 nan 0.000 0.511 459 R N 2.162 122.657 120.500 -0.007 0.000 2.148 459 R HA -0.002 4.341 4.340 0.005 0.000 0.227 459 R C 1.714 178.008 176.300 -0.011 0.000 1.103 459 R CA 0.441 56.535 56.100 -0.010 0.000 0.983 459 R CB -0.230 30.055 30.300 -0.026 0.000 0.874 459 R HN 0.388 nan 8.270 nan 0.000 0.451 460 L N 1.031 122.244 121.223 -0.017 0.000 2.027 460 L HA -0.093 4.250 4.340 0.005 0.000 0.206 460 L C 2.059 178.926 176.870 -0.005 0.000 1.074 460 L CA 1.897 56.724 54.840 -0.021 0.000 0.745 460 L CB -0.684 41.358 42.059 -0.027 0.000 0.898 460 L HN 0.260 nan 8.230 nan 0.000 0.433 461 E N -0.529 119.671 120.200 -0.001 0.000 2.058 461 E HA -0.271 4.082 4.350 0.005 0.000 0.194 461 E C 2.021 178.633 176.600 0.020 0.000 0.997 461 E CA 1.392 57.794 56.400 0.004 0.000 0.801 461 E CB -0.157 29.542 29.700 -0.000 0.000 0.746 461 E HN 0.589 nan 8.360 nan 0.000 0.450 462 A N 1.231 124.075 122.820 0.040 0.000 1.902 462 A HA -0.078 4.246 4.320 0.005 0.000 0.217 462 A C 2.430 180.127 177.584 0.187 0.000 1.181 462 A CA 1.841 53.939 52.037 0.102 0.000 0.623 462 A CB -0.820 18.251 19.000 0.118 0.000 0.818 462 A HN 0.435 nan 8.150 nan 0.000 0.443 463 A N -0.388 122.499 122.820 0.112 0.000 1.908 463 A HA -0.199 4.124 4.320 0.005 0.000 0.218 463 A C 1.961 179.606 177.584 0.101 0.000 1.181 463 A CA 1.812 53.909 52.037 0.099 0.000 0.627 463 A CB -0.477 18.526 19.000 0.004 0.000 0.818 463 A HN 0.472 nan 8.150 nan 0.000 0.445 464 E N -0.914 119.316 120.200 0.050 0.000 2.110 464 E HA -0.205 4.148 4.350 0.005 0.000 0.193 464 E C 1.972 178.594 176.600 0.037 0.000 0.988 464 E CA 1.411 57.830 56.400 0.031 0.000 0.804 464 E CB -0.368 29.337 29.700 0.007 0.000 0.745 464 E HN 0.769 nan 8.360 nan 0.000 0.458 465 M N -0.518 119.093 119.600 0.018 0.000 2.086 465 M HA -0.206 4.277 4.480 0.005 0.000 0.261 465 M C 1.880 178.124 176.300 -0.093 0.000 1.067 465 M CA 1.508 56.770 55.300 -0.064 0.000 1.116 465 M CB -0.182 32.334 32.600 -0.141 0.000 1.348 465 M HN 0.017 nan 8.290 nan 0.000 0.407 466 Y N -0.200 120.109 120.300 0.016 0.000 2.242 466 Y HA -0.151 4.402 4.550 0.005 0.000 0.291 466 Y C 2.641 178.578 175.900 0.063 0.000 1.137 466 Y CA 1.866 59.983 58.100 0.030 0.000 1.181 466 Y CB -0.507 37.959 38.460 0.011 0.000 0.989 466 Y HN 0.284 nan 8.280 nan 0.000 0.527 467 R N 0.805 121.421 120.500 0.193 0.000 2.070 467 R HA -0.183 4.161 4.340 0.005 0.000 0.233 467 R C 1.995 178.415 176.300 0.201 0.000 1.137 467 R CA 1.873 58.071 56.100 0.162 0.000 0.945 467 R CB -0.116 30.231 30.300 0.078 0.000 0.845 467 R HN 0.241 nan 8.270 nan 0.000 0.430 468 K N -0.197 120.290 120.400 0.145 0.000 2.097 468 K HA -0.064 4.260 4.320 0.005 0.000 0.205 468 K C 2.093 178.801 176.600 0.181 0.000 1.050 468 K CA 1.208 57.595 56.287 0.167 0.000 0.938 468 K CB -0.089 32.465 32.500 0.089 0.000 0.718 468 K HN 0.232 nan 8.250 nan 0.000 0.442 469 A N 1.614 124.506 122.820 0.121 0.000 1.877 469 A HA -0.119 4.205 4.320 0.005 0.000 0.216 469 A C 2.391 180.069 177.584 0.157 0.000 1.186 469 A CA 1.907 54.002 52.037 0.097 0.000 0.620 469 A CB -0.737 18.275 19.000 0.021 0.000 0.822 469 A HN 0.322 nan 8.150 nan 0.000 0.443 470 A N -1.725 121.224 122.820 0.215 0.000 1.930 470 A HA -0.134 4.189 4.320 0.005 0.000 0.217 470 A C 2.118 179.892 177.584 0.316 0.000 1.175 470 A CA 1.223 53.408 52.037 0.246 0.000 0.627 470 A CB -0.799 18.355 19.000 0.256 0.000 0.815 470 A HN 0.840 nan 8.150 nan 0.000 0.443 471 W N 0.952 122.364 121.300 0.187 0.000 2.379 471 W HA -0.120 4.544 4.660 0.006 0.000 0.307 471 W C 1.635 178.311 176.519 0.262 0.000 1.200 471 W CA 1.755 59.256 57.345 0.260 0.000 1.297 471 W CB -0.014 29.563 29.460 0.195 0.000 1.140 471 W HN 0.380 nan 8.180 nan 0.000 0.507 472 E N 0.453 120.779 120.200 0.210 0.000 2.150 472 E HA -0.134 4.219 4.350 0.005 0.000 0.193 472 E C 2.246 178.833 176.600 -0.022 0.000 0.985 472 E CA 1.281 57.718 56.400 0.062 0.000 0.814 472 E CB -0.825 28.938 29.700 0.106 0.000 0.752 472 E HN 0.293 nan 8.360 nan 0.000 0.466 473 A N 0.952 123.794 122.820 0.037 0.000 1.902 473 A HA -0.213 4.110 4.320 0.005 0.000 0.217 473 A C 2.159 179.726 177.584 -0.029 0.000 1.181 473 A CA 1.531 53.578 52.037 0.016 0.000 0.623 473 A CB -0.845 18.195 19.000 0.067 0.000 0.818 473 A HN 0.383 nan 8.150 nan 0.000 0.443 474 Y N 0.529 120.738 120.300 -0.152 0.000 2.181 474 Y HA -0.137 4.416 4.550 0.005 0.000 0.288 474 Y C 1.830 177.506 175.900 -0.373 0.000 1.146 474 Y CA 1.756 59.691 58.100 -0.274 0.000 1.164 474 Y CB -0.407 37.847 38.460 -0.343 0.000 0.982 474 Y HN 0.184 nan 8.280 nan 0.000 0.515 475 L N -0.455 120.304 121.223 -0.773 0.000 2.131 475 L HA -0.209 4.134 4.340 0.005 0.000 0.210 475 L C 2.438 179.028 176.870 -0.467 0.000 1.092 475 L CA 1.547 55.926 54.840 -0.769 0.000 0.759 475 L CB -0.635 41.162 42.059 -0.436 0.000 0.903 475 L HN 0.214 nan 8.230 nan 0.000 0.435 476 S N -0.768 114.750 115.700 -0.303 0.000 2.428 476 S HA -0.134 4.339 4.470 0.005 0.000 0.230 476 S C 2.015 176.497 174.600 -0.198 0.000 1.014 476 S CA 0.800 58.884 58.200 -0.194 0.000 0.957 476 S CB -0.171 62.959 63.200 -0.117 0.000 0.784 476 S HN 0.340 nan 8.310 nan 0.000 0.499 477 R N 0.326 120.682 120.500 -0.241 0.000 2.148 477 R HA 0.089 4.432 4.340 0.005 0.000 0.223 477 R C 1.760 177.922 176.300 -0.230 0.000 1.088 477 R CA 0.652 56.636 56.100 -0.194 0.000 0.985 477 R CB -0.150 30.055 30.300 -0.159 0.000 0.880 477 R HN 0.243 nan 8.270 nan 0.000 0.451 478 L N -0.722 120.288 121.223 -0.355 0.000 2.240 478 L HA 0.209 4.553 4.340 0.005 0.000 0.211 478 L C 0.869 177.611 176.870 -0.215 0.000 1.106 478 L CA 1.453 56.094 54.840 -0.333 0.000 0.793 478 L CB 0.426 42.172 42.059 -0.523 0.000 0.927 478 L HN 0.334 nan 8.230 nan 0.000 0.446 479 G N 0.000 108.682 108.800 -0.196 0.000 5.446 479 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 479 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 479 G CA 0.000 45.020 45.100 -0.134 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925