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 3ex6_1_A 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 55.292 55.300 -0.012 0.000 0.988 223 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 224 E N 3.394 123.579 120.200 -0.026 0.000 2.417 224 E HA 0.387 4.745 4.350 0.014 0.000 0.261 224 E C -1.505 175.076 176.600 -0.033 0.000 1.000 224 E CA 0.307 56.689 56.400 -0.030 0.000 0.919 224 E CB 0.631 30.290 29.700 -0.068 0.000 0.955 224 E HN 0.577 nan 8.360 nan 0.000 0.455 225 L N 3.161 124.383 121.223 -0.002 0.000 2.360 225 L HA 0.352 4.700 4.340 0.014 0.000 0.271 225 L C 0.470 177.344 176.870 0.007 0.000 1.057 225 L CA -0.889 53.956 54.840 0.009 0.000 0.803 225 L CB 1.508 43.592 42.059 0.042 0.000 1.207 225 L HN 0.627 nan 8.230 nan 0.000 0.445 226 S N 0.388 116.097 115.700 0.015 0.000 2.584 226 S HA 0.125 4.604 4.470 0.014 0.000 0.270 226 S C 1.022 175.710 174.600 0.147 0.000 1.346 226 S CA -0.360 57.875 58.200 0.058 0.000 1.018 226 S CB 0.387 63.645 63.200 0.097 0.000 0.899 226 S HN 0.381 nan 8.310 nan 0.000 0.542 227 F N 1.701 121.781 119.950 0.218 0.000 2.126 227 F HA 0.080 4.614 4.527 0.013 0.000 0.299 227 F C 2.724 178.587 175.800 0.104 0.000 1.096 227 F CA 1.203 59.258 58.000 0.092 0.000 1.255 227 F CB -1.561 37.442 39.000 0.006 0.000 0.997 227 F HN 0.801 nan 8.300 nan 0.000 0.479 228 G N -0.668 108.320 108.800 0.313 0.000 2.422 228 G HA2 -0.156 3.812 3.960 0.014 0.000 0.218 228 G HA3 -0.156 3.812 3.960 0.014 0.000 0.218 228 G C 1.890 176.876 174.900 0.143 0.000 1.146 228 G CA 0.954 46.175 45.100 0.203 0.000 0.769 228 G HN 0.485 nan 8.290 nan 0.000 0.547 229 A N 0.596 123.495 122.820 0.131 0.000 1.929 229 A HA 0.110 4.438 4.320 0.014 0.000 0.216 229 A C 2.417 180.055 177.584 0.090 0.000 1.176 229 A CA 1.347 53.438 52.037 0.091 0.000 0.628 229 A CB -0.308 18.734 19.000 0.069 0.000 0.816 229 A HN 0.332 nan 8.150 nan 0.000 0.444 230 R N -0.338 120.236 120.500 0.123 0.000 2.120 230 R HA -0.064 4.284 4.340 0.014 0.000 0.234 230 R C 2.299 178.653 176.300 0.090 0.000 1.123 230 R CA 1.069 57.237 56.100 0.113 0.000 0.975 230 R CB -0.427 29.974 30.300 0.168 0.000 0.866 230 R HN 0.495 nan 8.270 nan 0.000 0.446 231 A N 1.114 123.996 122.820 0.103 0.000 2.070 231 A HA -0.169 4.159 4.320 0.014 0.000 0.220 231 A C 1.447 179.061 177.584 0.051 0.000 1.159 231 A CA 1.307 53.388 52.037 0.074 0.000 0.656 231 A CB -0.146 18.903 19.000 0.081 0.000 0.800 231 A HN 0.342 nan 8.150 nan 0.000 0.453 232 E N -0.717 119.513 120.200 0.050 0.000 2.481 232 E HA 0.222 4.580 4.350 0.014 0.000 0.198 232 E C -0.455 176.158 176.600 0.022 0.000 1.027 232 E CA -0.465 55.955 56.400 0.033 0.000 0.900 232 E CB 0.095 29.817 29.700 0.036 0.000 0.993 232 E HN 0.539 nan 8.360 nan 0.000 0.482 233 L N 2.137 123.373 121.223 0.021 0.000 2.525 233 L HA -0.018 4.330 4.340 0.014 0.000 0.278 233 L C -1.393 175.474 176.870 -0.005 0.000 1.218 233 L CA -0.977 53.867 54.840 0.007 0.000 0.878 233 L CB 0.183 42.242 42.059 0.001 0.000 1.127 233 L HN -0.145 nan 8.230 nan 0.000 0.492 234 P HA -0.161 nan 4.420 nan 0.000 0.216 234 P C 0.862 178.148 177.300 -0.023 0.000 1.150 234 P CA 1.519 64.611 63.100 -0.014 0.000 0.843 234 P CB 0.141 31.834 31.700 -0.013 0.000 0.787 235 R N -1.627 118.853 120.500 -0.034 0.000 2.334 235 R HA 0.168 4.516 4.340 0.014 0.000 0.220 235 R C 0.468 176.737 176.300 -0.052 0.000 0.917 235 R CA -0.577 55.493 56.100 -0.048 0.000 1.073 235 R CB -0.426 29.831 30.300 -0.071 0.000 1.056 235 R HN 0.191 nan 8.270 nan 0.000 0.506 236 I N 1.437 121.987 120.570 -0.033 0.000 2.752 236 I HA -0.117 4.061 4.170 0.014 0.000 0.287 236 I C 0.606 176.735 176.117 0.021 0.000 1.188 236 I CA -0.034 61.261 61.300 -0.009 0.000 1.427 236 I CB 0.181 38.184 38.000 0.006 0.000 1.365 236 I HN 0.121 nan 8.210 nan 0.000 0.585 237 H N 8.813 127.858 119.070 -0.041 0.000 2.652 237 H HA 0.190 4.754 4.556 0.014 0.000 0.349 237 H C -1.937 173.388 175.328 -0.005 0.000 1.099 237 H CA -1.534 54.505 56.048 -0.015 0.000 1.417 237 H CB 1.369 31.121 29.762 -0.018 0.000 1.457 237 H HN 0.439 nan 8.280 nan 0.000 0.568 238 P HA -0.170 nan 4.420 nan 0.000 0.218 238 P C 1.648 179.020 177.300 0.119 0.000 1.148 238 P CA 0.791 63.870 63.100 -0.035 0.000 0.822 238 P CB 0.347 31.976 31.700 -0.119 0.000 0.784 239 V N 0.075 120.193 119.914 0.340 0.000 2.358 239 V HA -0.224 3.904 4.120 0.014 0.000 0.246 239 V C 2.471 178.623 176.094 0.097 0.000 1.047 239 V CA 2.169 64.591 62.300 0.203 0.000 1.035 239 V CB -1.706 30.218 31.823 0.168 0.000 0.658 239 V HN 0.103 nan 8.190 nan 0.000 0.452 240 A N -0.660 122.225 122.820 0.107 0.000 1.933 240 A HA -0.228 4.100 4.320 0.014 0.000 0.218 240 A C 2.557 180.159 177.584 0.031 0.000 1.175 240 A CA 2.161 54.212 52.037 0.025 0.000 0.628 240 A CB -0.753 18.258 19.000 0.019 0.000 0.814 240 A HN 0.476 nan 8.150 nan 0.000 0.444 241 S N -0.466 115.266 115.700 0.052 0.000 2.356 241 S HA -0.221 4.257 4.470 0.014 0.000 0.223 241 S C 2.133 176.752 174.600 0.032 0.000 1.032 241 S CA 1.964 60.187 58.200 0.039 0.000 1.005 241 S CB -0.329 62.889 63.200 0.031 0.000 0.867 241 S HN 0.618 nan 8.310 nan 0.000 0.449 242 K N 0.051 120.470 120.400 0.032 0.000 2.032 242 K HA -0.141 4.187 4.320 0.014 0.000 0.209 242 K C 2.169 178.779 176.600 0.017 0.000 1.048 242 K CA 1.647 57.949 56.287 0.025 0.000 0.927 242 K CB -0.393 32.125 32.500 0.029 0.000 0.712 242 K HN 0.380 nan 8.250 nan 0.000 0.441 243 L N 1.518 122.745 121.223 0.006 0.000 1.994 243 L HA -0.137 4.211 4.340 0.014 0.000 0.208 243 L C 2.002 178.842 176.870 -0.050 0.000 1.071 243 L CA 1.561 56.388 54.840 -0.021 0.000 0.745 243 L CB -0.481 41.548 42.059 -0.049 0.000 0.892 243 L HN 0.231 nan 8.230 nan 0.000 0.431 244 L N -0.814 120.383 121.223 -0.042 0.000 2.046 244 L HA -0.209 4.139 4.340 0.014 0.000 0.208 244 L C 2.775 179.671 176.870 0.043 0.000 1.077 244 L CA 1.388 56.208 54.840 -0.034 0.000 0.747 244 L CB -0.510 41.574 42.059 0.041 0.000 0.896 244 L HN 0.234 nan 8.230 nan 0.000 0.432 245 R N 0.066 120.596 120.500 0.050 0.000 2.081 245 R HA -0.177 4.171 4.340 0.014 0.000 0.235 245 R C 2.238 178.572 176.300 0.056 0.000 1.131 245 R CA 1.700 57.840 56.100 0.067 0.000 0.960 245 R CB -0.532 29.797 30.300 0.049 0.000 0.856 245 R HN 0.329 nan 8.270 nan 0.000 0.436 246 L N -1.838 119.403 121.223 0.030 0.000 2.217 246 L HA 0.034 4.382 4.340 0.014 0.000 0.211 246 L C 2.060 178.935 176.870 0.008 0.000 1.107 246 L CA 1.459 56.313 54.840 0.023 0.000 0.783 246 L CB -0.504 41.571 42.059 0.027 0.000 0.919 246 L HN 0.020 nan 8.230 nan 0.000 0.442 247 M N -0.171 119.424 119.600 -0.008 0.000 2.086 247 M HA -0.223 4.266 4.480 0.014 0.000 0.261 247 M C 2.522 178.883 176.300 0.102 0.000 1.067 247 M CA 2.240 57.529 55.300 -0.018 0.000 1.116 247 M CB -0.467 32.009 32.600 -0.207 0.000 1.348 247 M HN 0.531 nan 8.290 nan 0.000 0.407 248 Q N 0.744 120.683 119.800 0.231 0.000 2.079 248 Q HA -0.209 4.139 4.340 0.014 0.000 0.200 248 Q C 2.006 178.086 176.000 0.133 0.000 0.974 248 Q CA 1.777 57.791 55.803 0.352 0.000 0.840 248 Q CB -0.026 28.924 28.738 0.353 0.000 0.898 248 Q HN 0.361 nan 8.270 nan 0.000 0.430 249 K N 0.176 120.615 120.400 0.065 0.000 2.057 249 K HA -0.172 4.156 4.320 0.014 0.000 0.207 249 K C 1.355 177.922 176.600 -0.054 0.000 1.049 249 K CA 1.615 57.913 56.287 0.019 0.000 0.931 249 K CB 0.098 32.612 32.500 0.023 0.000 0.714 249 K HN 0.067 nan 8.250 nan 0.000 0.440 250 K N 0.400 120.737 120.400 -0.106 0.000 2.374 250 K HA 0.052 4.380 4.320 0.014 0.000 0.196 250 K C -0.664 175.724 176.600 -0.352 0.000 1.023 250 K CA 0.184 56.378 56.287 -0.154 0.000 1.103 250 K CB 0.563 33.011 32.500 -0.086 0.000 0.848 250 K HN 0.193 nan 8.250 nan 0.000 0.528 251 E N 1.137 120.954 120.200 -0.638 0.000 2.252 251 E HA -0.206 4.152 4.350 0.014 0.000 0.218 251 E C -0.614 175.281 176.600 -1.175 0.000 1.253 251 E CA 0.547 55.975 56.400 -1.620 0.000 0.705 251 E CB -1.516 27.359 29.700 -1.375 0.000 1.172 251 E HN 0.151 nan 8.360 nan 0.000 0.369 252 T N 0.731 114.941 114.554 -0.574 0.000 2.971 252 T HA 0.411 4.769 4.350 0.014 0.000 0.304 252 T C -0.557 174.215 174.700 0.121 0.000 1.038 252 T CA -0.644 61.402 62.100 -0.089 0.000 1.007 252 T CB 0.834 69.660 68.868 -0.071 0.000 1.055 252 T HN 0.268 nan 8.240 nan 0.000 0.451 253 N N 4.479 123.333 118.700 0.258 0.000 2.433 253 N HA 0.206 4.954 4.740 0.014 0.000 0.270 253 N C -0.680 174.898 175.510 0.114 0.000 1.354 253 N CA -0.495 52.637 53.050 0.137 0.000 0.889 253 N CB 0.231 38.822 38.487 0.173 0.000 1.285 253 N HN 0.411 nan 8.380 nan 0.000 0.503 254 L N 0.546 121.825 121.223 0.094 0.000 2.282 254 L HA 0.540 4.889 4.340 0.014 0.000 0.288 254 L C -0.800 176.085 176.870 0.024 0.000 1.033 254 L CA -0.877 54.006 54.840 0.072 0.000 0.807 254 L CB 1.358 43.466 42.059 0.081 0.000 1.209 254 L HN 0.268 nan 8.230 nan 0.000 0.423 255 C N 6.586 125.902 119.300 0.025 0.000 2.281 255 C HA 0.569 5.037 4.460 0.014 0.000 0.325 255 C C -0.108 174.871 174.990 -0.019 0.000 1.282 255 C CA -1.018 58.011 59.018 0.020 0.000 1.640 255 C CB -0.039 27.752 27.740 0.085 0.000 2.288 255 C HN 0.874 nan 8.230 nan 0.000 0.507 256 L N 6.054 127.236 121.223 -0.070 0.000 2.360 256 L HA 0.372 4.720 4.340 0.014 0.000 0.276 256 L C 0.517 177.358 176.870 -0.049 0.000 1.121 256 L CA 0.912 55.699 54.840 -0.089 0.000 0.845 256 L CB 1.210 43.183 42.059 -0.142 0.000 1.143 256 L HN 0.776 nan 8.230 nan 0.000 0.452 257 S N 4.582 120.267 115.700 -0.025 0.000 2.416 257 S HA 0.589 5.067 4.470 0.014 0.000 0.287 257 S C 0.347 174.975 174.600 0.046 0.000 1.139 257 S CA -0.375 57.853 58.200 0.047 0.000 1.058 257 S CB 0.198 63.451 63.200 0.088 0.000 0.967 257 S HN 0.875 nan 8.310 nan 0.000 0.495 258 A N 4.564 127.440 122.820 0.093 0.000 3.126 258 A HA 0.249 4.578 4.320 0.014 0.000 0.268 258 A C 0.262 177.877 177.584 0.053 0.000 1.605 258 A CA -0.543 51.522 52.037 0.046 0.000 1.305 258 A CB -0.494 18.521 19.000 0.026 0.000 1.160 258 A HN 0.803 nan 8.150 nan 0.000 0.609 259 D N 1.803 122.132 120.400 -0.119 0.000 2.608 259 D HA 0.287 4.935 4.640 0.014 0.000 0.224 259 D C 0.013 176.197 176.300 -0.194 0.000 1.123 259 D CA 0.271 54.045 54.000 -0.376 0.000 1.030 259 D CB -0.178 40.393 40.800 -0.382 0.000 1.093 259 D HN 0.367 nan 8.370 nan 0.000 0.497 260 V N -0.954 118.888 119.914 -0.120 0.000 3.078 260 V HA 0.557 4.685 4.120 0.014 0.000 0.311 260 V C 0.732 176.797 176.094 -0.048 0.000 1.138 260 V CA -0.777 61.481 62.300 -0.070 0.000 1.007 260 V CB 1.747 33.543 31.823 -0.045 0.000 1.045 260 V HN 0.031 nan 8.190 nan 0.000 0.432 261 S N 1.725 117.405 115.700 -0.033 0.000 2.511 261 S HA 0.472 4.950 4.470 0.014 0.000 0.214 261 S C 0.216 174.816 174.600 0.001 0.000 0.997 261 S CA 0.040 58.231 58.200 -0.014 0.000 0.908 261 S CB -0.281 62.911 63.200 -0.013 0.000 0.803 261 S HN 0.569 nan 8.310 nan 0.000 0.504 262 L N 0.523 121.742 121.223 -0.007 0.000 2.365 262 L HA 0.539 4.887 4.340 0.014 0.000 0.273 262 L C 1.169 178.031 176.870 -0.012 0.000 1.000 262 L CA -0.714 54.123 54.840 -0.004 0.000 0.819 262 L CB 1.484 43.538 42.059 -0.007 0.000 1.284 262 L HN 0.076 nan 8.230 nan 0.000 0.418 263 A N 3.339 126.150 122.820 -0.016 0.000 1.917 263 A HA -0.230 4.098 4.320 0.014 0.000 0.219 263 A C 2.212 179.777 177.584 -0.032 0.000 1.182 263 A CA 2.221 54.236 52.037 -0.037 0.000 0.633 263 A CB -0.525 18.441 19.000 -0.056 0.000 0.819 263 A HN 0.960 nan 8.150 nan 0.000 0.448 264 R N -0.020 120.466 120.500 -0.023 0.000 2.091 264 R HA -0.152 4.197 4.340 0.014 0.000 0.238 264 R C 1.756 178.047 176.300 -0.015 0.000 1.136 264 R CA 1.882 57.972 56.100 -0.018 0.000 0.959 264 R CB -0.649 29.643 30.300 -0.014 0.000 0.856 264 R HN 0.593 nan 8.270 nan 0.000 0.437 265 E N 0.781 120.971 120.200 -0.016 0.000 2.072 265 E HA -0.156 4.202 4.350 0.014 0.000 0.191 265 E C 1.991 178.579 176.600 -0.019 0.000 0.985 265 E CA 1.138 57.528 56.400 -0.018 0.000 0.801 265 E CB -0.163 29.524 29.700 -0.021 0.000 0.750 265 E HN 0.243 nan 8.360 nan 0.000 0.452 266 L N 1.059 122.270 121.223 -0.020 0.000 2.012 266 L HA -0.179 4.170 4.340 0.014 0.000 0.210 266 L C 1.978 178.844 176.870 -0.006 0.000 1.073 266 L CA 1.692 56.521 54.840 -0.017 0.000 0.748 266 L CB -0.330 41.714 42.059 -0.024 0.000 0.891 266 L HN 0.108 nan 8.230 nan 0.000 0.431 267 L N -1.157 120.063 121.223 -0.004 0.000 2.109 267 L HA -0.157 4.191 4.340 0.014 0.000 0.207 267 L C 2.642 179.528 176.870 0.027 0.000 1.086 267 L CA 1.037 55.888 54.840 0.018 0.000 0.760 267 L CB -0.551 41.509 42.059 0.003 0.000 0.910 267 L HN 0.391 nan 8.230 nan 0.000 0.437 268 Q N 0.060 119.865 119.800 0.008 0.000 2.050 268 Q HA -0.187 4.162 4.340 0.014 0.000 0.202 268 Q C 2.382 178.378 176.000 -0.006 0.000 0.980 268 Q CA 1.371 57.177 55.803 0.006 0.000 0.840 268 Q CB -0.170 28.565 28.738 -0.004 0.000 0.898 268 Q HN 0.493 nan 8.270 nan 0.000 0.424 269 L N 0.144 121.354 121.223 -0.022 0.000 2.083 269 L HA -0.176 4.172 4.340 0.014 0.000 0.209 269 L C 2.525 179.352 176.870 -0.070 0.000 1.083 269 L CA 0.887 55.697 54.840 -0.049 0.000 0.752 269 L CB -0.614 41.411 42.059 -0.057 0.000 0.899 269 L HN 0.224 nan 8.230 nan 0.000 0.433 270 A N -0.171 122.631 122.820 -0.031 0.000 1.902 270 A HA -0.279 4.049 4.320 0.014 0.000 0.217 270 A C 2.000 179.623 177.584 0.065 0.000 1.181 270 A CA 2.199 54.237 52.037 0.001 0.000 0.623 270 A CB -0.551 18.555 19.000 0.177 0.000 0.818 270 A HN 0.405 nan 8.150 nan 0.000 0.443 271 D N -0.488 119.966 120.400 0.091 0.000 2.103 271 D HA 0.045 4.693 4.640 0.014 0.000 0.199 271 D C 2.119 178.370 176.300 -0.082 0.000 0.978 271 D CA 1.543 55.620 54.000 0.127 0.000 0.829 271 D CB -0.255 40.642 40.800 0.162 0.000 0.981 271 D HN 0.296 nan 8.370 nan 0.000 0.464 272 A N -0.030 122.754 122.820 -0.060 0.000 1.930 272 A HA -0.027 4.301 4.320 0.014 0.000 0.217 272 A C 2.258 179.760 177.584 -0.137 0.000 1.175 272 A CA 1.011 53.001 52.037 -0.078 0.000 0.627 272 A CB -0.497 18.477 19.000 -0.044 0.000 0.815 272 A HN 0.367 nan 8.150 nan 0.000 0.443 273 L N -1.292 119.832 121.223 -0.165 0.000 2.616 273 L HA 0.162 4.510 4.340 0.014 0.000 0.229 273 L C 2.490 179.213 176.870 -0.245 0.000 1.110 273 L CA 0.347 55.082 54.840 -0.175 0.000 0.884 273 L CB -0.413 41.556 42.059 -0.150 0.000 1.115 273 L HN 0.429 nan 8.230 nan 0.000 0.481 274 G N 2.195 110.789 108.800 -0.342 0.000 2.513 274 G HA2 -0.231 3.737 3.960 0.014 0.000 0.219 274 G HA3 -0.231 3.737 3.960 0.014 0.000 0.219 274 G C -0.750 174.091 174.900 -0.098 0.000 1.160 274 G CA 0.925 45.873 45.100 -0.254 0.000 0.767 274 G HN 0.307 nan 8.290 nan 0.000 0.571 275 P HA 0.046 nan 4.420 nan 0.000 0.222 275 P C 1.755 179.037 177.300 -0.031 0.000 1.147 275 P CA 1.188 64.272 63.100 -0.027 0.000 0.790 275 P CB 0.159 31.841 31.700 -0.030 0.000 0.780 276 S N -0.790 114.870 115.700 -0.066 0.000 2.548 276 S HA 0.161 4.639 4.470 0.014 0.000 0.215 276 S C 1.010 175.583 174.600 -0.046 0.000 0.976 276 S CA -0.170 57.999 58.200 -0.052 0.000 0.908 276 S CB -0.478 62.695 63.200 -0.045 0.000 0.781 276 S HN 0.186 nan 8.310 nan 0.000 0.519 277 I N -1.575 118.959 120.570 -0.060 0.000 2.740 277 I HA 0.467 4.645 4.170 0.014 0.000 0.303 277 I C 0.949 177.071 176.117 0.009 0.000 1.044 277 I CA -1.231 60.030 61.300 -0.064 0.000 1.064 277 I CB 1.669 39.557 38.000 -0.186 0.000 1.249 277 I HN 0.102 nan 8.210 nan 0.000 0.433 278 C N 2.746 122.058 119.300 0.021 0.000 2.673 278 C HA 0.580 5.048 4.460 0.014 0.000 0.264 278 C C 0.396 175.470 174.990 0.140 0.000 1.304 278 C CA -0.177 58.882 59.018 0.068 0.000 1.727 278 C CB -0.789 26.951 27.740 -0.001 0.000 1.932 278 C HN 0.862 nan 8.230 nan 0.000 0.563 279 M N 0.298 119.949 119.600 0.084 0.000 2.490 279 M HA 0.572 5.060 4.480 0.014 0.000 0.286 279 M C -2.256 174.033 176.300 -0.018 0.000 1.185 279 M CA -0.468 54.912 55.300 0.132 0.000 0.912 279 M CB 1.904 34.578 32.600 0.124 0.000 1.744 279 M HN 0.228 nan 8.290 nan 0.000 0.494 280 L N 3.442 124.691 121.223 0.043 0.000 2.349 280 L HA 0.608 4.956 4.340 0.014 0.000 0.278 280 L C -1.200 175.718 176.870 0.080 0.000 0.996 280 L CA -0.480 54.326 54.840 -0.058 0.000 0.825 280 L CB 1.351 43.291 42.059 -0.198 0.000 1.243 280 L HN 0.766 nan 8.230 nan 0.000 0.412 281 K N 3.847 124.249 120.400 0.004 0.000 2.267 281 K HA 0.319 4.647 4.320 0.014 0.000 0.282 281 K C -0.251 176.255 176.600 -0.157 0.000 1.078 281 K CA -0.421 55.776 56.287 -0.151 0.000 0.903 281 K CB 0.682 33.003 32.500 -0.299 0.000 1.111 281 K HN 0.721 nan 8.250 nan 0.000 0.475 282 T N 0.802 115.278 114.554 -0.130 0.000 2.882 282 T HA 0.204 4.563 4.350 0.014 0.000 0.287 282 T C 0.110 174.634 174.700 -0.293 0.000 1.014 282 T CA -0.551 61.512 62.100 -0.063 0.000 1.049 282 T CB 0.822 69.738 68.868 0.080 0.000 1.001 282 T HN 0.562 nan 8.240 nan 0.000 0.525 283 H N 1.673 120.696 119.070 -0.079 0.000 2.348 283 H HA 0.293 4.857 4.556 0.013 0.000 0.232 283 H C 0.954 176.201 175.328 -0.135 0.000 1.419 283 H CA -0.405 55.578 56.048 -0.108 0.000 1.416 283 H CB 1.120 30.822 29.762 -0.099 0.000 1.510 283 H HN 0.519 nan 8.280 nan 0.000 0.507 284 V N 1.374 121.211 119.914 -0.128 0.000 2.469 284 V HA -0.227 3.901 4.120 0.014 0.000 0.251 284 V C 1.447 177.236 176.094 -0.508 0.000 1.064 284 V CA 1.996 64.063 62.300 -0.388 0.000 1.066 284 V CB 0.062 31.532 31.823 -0.587 0.000 0.667 284 V HN 0.584 nan 8.190 nan 0.000 0.461 285 D N -0.013 120.222 120.400 -0.276 0.000 2.378 285 D HA -0.042 4.606 4.640 0.014 0.000 0.222 285 D C 1.607 177.915 176.300 0.014 0.000 0.980 285 D CA 1.562 55.525 54.000 -0.062 0.000 0.907 285 D CB 0.046 40.849 40.800 0.006 0.000 0.899 285 D HN 0.752 nan 8.370 nan 0.000 0.527 286 I N -2.331 118.236 120.570 -0.004 0.000 4.082 286 I HA 0.170 4.348 4.170 0.014 0.000 0.337 286 I C 0.112 176.242 176.117 0.022 0.000 1.352 286 I CA -0.379 60.931 61.300 0.015 0.000 1.097 286 I CB 0.364 38.361 38.000 -0.006 0.000 1.048 286 I HN -0.271 nan 8.210 nan 0.000 0.393 287 L N 2.924 124.160 121.223 0.022 0.000 2.363 287 L HA 0.357 4.705 4.340 0.014 0.000 0.286 287 L C 0.919 177.856 176.870 0.112 0.000 1.106 287 L CA 0.379 55.253 54.840 0.056 0.000 0.859 287 L CB -0.097 42.001 42.059 0.066 0.000 1.223 287 L HN 0.105 nan 8.230 nan 0.000 0.446 288 N N 1.987 120.735 118.700 0.079 0.000 2.289 288 N HA -0.127 4.621 4.740 0.014 0.000 0.184 288 N C 0.224 175.799 175.510 0.108 0.000 1.016 288 N CA 1.331 54.432 53.050 0.086 0.000 0.872 288 N CB -0.027 38.490 38.487 0.051 0.000 0.973 288 N HN 0.750 nan 8.380 nan 0.000 0.433 289 D N -1.093 119.368 120.400 0.101 0.000 2.788 289 D HA 0.007 4.655 4.640 0.014 0.000 0.289 289 D C -0.158 176.201 176.300 0.099 0.000 1.340 289 D CA -0.790 53.262 54.000 0.087 0.000 0.831 289 D CB -1.240 39.580 40.800 0.034 0.000 1.103 289 D HN 0.012 nan 8.370 nan 0.000 0.476 290 F N 2.768 122.743 119.950 0.041 0.000 2.629 290 F HA 0.259 4.794 4.527 0.014 0.000 0.377 290 F C 0.425 176.260 175.800 0.058 0.000 1.101 290 F CA 0.638 58.664 58.000 0.043 0.000 1.301 290 F CB 0.598 39.689 39.000 0.151 0.000 1.062 290 F HN 0.126 nan 8.300 nan 0.000 0.583 291 T N 3.618 117.656 114.554 -0.860 0.000 2.816 291 T HA 0.374 4.733 4.350 0.014 0.000 0.299 291 T C 0.610 174.684 174.700 -1.044 0.000 1.230 291 T CA -0.965 60.722 62.100 -0.689 0.000 1.007 291 T CB 1.106 69.816 68.868 -0.263 0.000 1.289 291 T HN 0.618 nan 8.240 nan 0.000 0.508 292 L N 0.348 121.293 121.223 -0.464 0.000 2.201 292 L HA -0.000 4.348 4.340 0.014 0.000 0.212 292 L C 1.964 178.688 176.870 -0.243 0.000 1.105 292 L CA 1.440 56.124 54.840 -0.260 0.000 0.775 292 L CB -0.701 41.369 42.059 0.018 0.000 0.913 292 L HN 0.736 nan 8.230 nan 0.000 0.440 293 D N -0.359 119.913 120.400 -0.213 0.000 2.117 293 D HA -0.173 4.475 4.640 0.014 0.000 0.197 293 D C 2.262 178.445 176.300 -0.195 0.000 0.987 293 D CA 1.017 54.925 54.000 -0.155 0.000 0.829 293 D CB -0.118 40.614 40.800 -0.113 0.000 0.961 293 D HN 0.021 nan 8.370 nan 0.000 0.460 294 V N 0.690 120.428 119.914 -0.293 0.000 2.343 294 V HA -0.249 3.879 4.120 0.014 0.000 0.247 294 V C 2.243 178.160 176.094 -0.296 0.000 1.051 294 V CA 1.236 63.367 62.300 -0.281 0.000 1.036 294 V CB -0.314 31.308 31.823 -0.334 0.000 0.654 294 V HN 0.285 nan 8.190 nan 0.000 0.451 295 M N -0.176 119.172 119.600 -0.420 0.000 2.175 295 M HA -0.153 4.335 4.480 0.014 0.000 0.264 295 M C 2.197 178.391 176.300 -0.177 0.000 1.063 295 M CA 1.751 56.802 55.300 -0.415 0.000 1.119 295 M CB -1.184 31.010 32.600 -0.677 0.000 1.377 295 M HN 0.399 nan 8.290 nan 0.000 0.415 296 K N 0.401 120.727 120.400 -0.123 0.000 2.063 296 K HA -0.181 4.147 4.320 0.014 0.000 0.208 296 K C 1.757 178.326 176.600 -0.051 0.000 1.048 296 K CA 1.335 57.593 56.287 -0.049 0.000 0.928 296 K CB 0.099 32.576 32.500 -0.039 0.000 0.713 296 K HN 0.167 nan 8.250 nan 0.000 0.442 297 E N 0.810 120.966 120.200 -0.073 0.000 2.072 297 E HA -0.176 4.182 4.350 0.014 0.000 0.191 297 E C 2.039 178.620 176.600 -0.032 0.000 0.985 297 E CA 0.823 57.192 56.400 -0.052 0.000 0.801 297 E CB -0.271 29.394 29.700 -0.059 0.000 0.750 297 E HN 0.301 nan 8.360 nan 0.000 0.452 298 L N 1.000 122.197 121.223 -0.044 0.000 2.046 298 L HA -0.104 4.244 4.340 0.014 0.000 0.208 298 L C 2.179 179.061 176.870 0.019 0.000 1.077 298 L CA 1.308 56.156 54.840 0.012 0.000 0.747 298 L CB -0.363 41.687 42.059 -0.015 0.000 0.896 298 L HN 0.021 nan 8.230 nan 0.000 0.432 299 I N -1.021 119.548 120.570 -0.001 0.000 2.286 299 I HA -0.286 3.892 4.170 0.014 0.000 0.248 299 I C 2.196 178.275 176.117 -0.063 0.000 1.115 299 I CA 1.573 62.869 61.300 -0.008 0.000 1.392 299 I CB -0.645 37.379 38.000 0.041 0.000 1.065 299 I HN 0.262 nan 8.210 nan 0.000 0.418 300 T N 1.242 115.766 114.554 -0.050 0.000 2.746 300 T HA -0.132 4.226 4.350 0.014 0.000 0.267 300 T C 1.928 176.567 174.700 -0.102 0.000 1.039 300 T CA 1.292 63.351 62.100 -0.068 0.000 1.142 300 T CB -0.272 68.566 68.868 -0.049 0.000 0.866 300 T HN 0.247 nan 8.240 nan 0.000 0.444 301 L N 0.649 121.835 121.223 -0.061 0.000 2.056 301 L HA -0.056 4.292 4.340 0.014 0.000 0.207 301 L C 3.039 179.768 176.870 -0.234 0.000 1.078 301 L CA 1.136 55.965 54.840 -0.018 0.000 0.749 301 L CB -0.659 41.519 42.059 0.198 0.000 0.901 301 L HN 0.232 nan 8.230 nan 0.000 0.433 302 A N 0.167 122.679 122.820 -0.513 0.000 1.933 302 A HA -0.216 4.112 4.320 0.014 0.000 0.218 302 A C 2.330 179.544 177.584 -0.615 0.000 1.175 302 A CA 1.684 53.009 52.037 -1.188 0.000 0.628 302 A CB -0.304 18.269 19.000 -0.710 0.000 0.814 302 A HN 0.332 nan 8.150 nan 0.000 0.444 303 K N -1.157 119.053 120.400 -0.317 0.000 2.103 303 K HA -0.092 4.236 4.320 0.014 0.000 0.204 303 K C 2.163 178.654 176.600 -0.181 0.000 1.052 303 K CA 1.082 57.252 56.287 -0.196 0.000 0.945 303 K CB -0.489 31.937 32.500 -0.122 0.000 0.722 303 K HN 0.575 nan 8.250 nan 0.000 0.443 304 C N 1.010 120.180 119.300 -0.218 0.000 2.436 304 C HA -0.112 4.356 4.460 0.014 0.000 0.277 304 C C 2.501 177.347 174.990 -0.240 0.000 1.241 304 C CA 0.832 59.696 59.018 -0.257 0.000 1.721 304 C CB -0.829 26.681 27.740 -0.382 0.000 2.043 304 C HN 0.453 nan 8.230 nan 0.000 0.472 305 H N 0.047 119.078 119.070 -0.066 0.000 2.535 305 H HA 0.154 4.718 4.556 0.014 0.000 0.273 305 H C 0.364 175.713 175.328 0.035 0.000 0.983 305 H CA 1.031 57.104 56.048 0.042 0.000 1.238 305 H CB -0.302 29.599 29.762 0.232 0.000 1.412 305 H HN 0.653 nan 8.280 nan 0.000 0.562 306 E N 0.005 120.198 120.200 -0.011 0.000 2.807 306 E HA -0.178 4.180 4.350 0.014 0.000 0.169 306 E C -1.158 175.505 176.600 0.105 0.000 1.548 306 E CA 0.304 56.694 56.400 -0.017 0.000 0.697 306 E CB -1.778 27.938 29.700 0.027 0.000 1.106 306 E HN 0.343 nan 8.360 nan 0.000 0.382 307 F N -1.513 118.476 119.950 0.064 0.000 2.626 307 F HA 0.721 5.256 4.527 0.013 0.000 0.311 307 F C -0.852 174.986 175.800 0.063 0.000 1.088 307 F CA -1.638 56.393 58.000 0.052 0.000 0.949 307 F CB 0.650 39.682 39.000 0.053 0.000 1.322 307 F HN -0.100 nan 8.300 nan 0.000 0.461 308 L N 2.765 124.175 121.223 0.311 0.000 2.421 308 L HA 0.449 4.797 4.340 0.014 0.000 0.263 308 L C -0.194 176.901 176.870 0.374 0.000 1.122 308 L CA -0.523 54.458 54.840 0.235 0.000 0.804 308 L CB 0.792 42.938 42.059 0.145 0.000 1.150 308 L HN 0.440 nan 8.230 nan 0.000 0.457 309 I N 2.413 123.171 120.570 0.313 0.000 2.354 309 I HA 0.258 4.436 4.170 0.014 0.000 0.292 309 I C -0.717 175.621 176.117 0.369 0.000 0.989 309 I CA -0.414 61.109 61.300 0.371 0.000 1.188 309 I CB 0.988 39.231 38.000 0.405 0.000 1.342 309 I HN 0.307 nan 8.210 nan 0.000 0.457 310 F N 6.843 126.884 119.950 0.151 0.000 2.496 310 F HA 0.481 5.015 4.527 0.013 0.000 0.341 310 F C -0.064 175.774 175.800 0.062 0.000 1.134 310 F CA -1.553 56.488 58.000 0.068 0.000 0.968 310 F CB 1.108 40.118 39.000 0.017 0.000 1.205 310 F HN 0.501 nan 8.300 nan 0.000 0.436 311 E N 3.845 124.133 120.200 0.145 0.000 2.289 311 E HA 0.148 4.506 4.350 0.014 0.000 0.278 311 E C 0.607 176.948 176.600 -0.432 0.000 1.032 311 E CA 0.214 56.566 56.400 -0.079 0.000 0.854 311 E CB 0.997 30.726 29.700 0.048 0.000 1.046 311 E HN 0.704 nan 8.360 nan 0.000 0.409 312 N N 3.875 122.204 118.700 -0.618 0.000 2.223 312 N HA -0.176 4.572 4.740 0.014 0.000 0.185 312 N C 0.208 175.483 175.510 -0.393 0.000 1.016 312 N CA 0.535 53.170 53.050 -0.691 0.000 0.863 312 N CB 0.016 38.000 38.487 -0.838 0.000 0.983 312 N HN 0.492 nan 8.380 nan 0.000 0.429 313 R N 1.330 121.630 120.500 -0.334 0.000 2.526 313 R HA -0.101 4.248 4.340 0.014 0.000 0.319 313 R C -0.752 175.317 176.300 -0.385 0.000 0.888 313 R CA 0.583 56.451 56.100 -0.386 0.000 1.127 313 R CB 0.114 30.055 30.300 -0.600 0.000 0.888 313 R HN 0.197 nan 8.270 nan 0.000 0.410 314 K N 5.983 126.229 120.400 -0.257 0.000 2.142 314 K HA 0.084 4.412 4.320 0.014 0.000 0.250 314 K C -0.691 175.868 176.600 -0.068 0.000 1.148 314 K CA -0.221 55.975 56.287 -0.151 0.000 1.040 314 K CB 0.205 32.630 32.500 -0.126 0.000 1.569 314 K HN 0.358 nan 8.250 nan 0.000 0.361 315 F N 1.558 121.491 119.950 -0.029 0.000 2.623 315 F HA -0.086 4.448 4.527 0.012 0.000 0.383 315 F C 1.123 176.959 175.800 0.060 0.000 1.077 315 F CA 0.467 58.467 58.000 -0.001 0.000 1.268 315 F CB 0.547 39.510 39.000 -0.062 0.000 1.053 315 F HN 0.473 nan 8.300 nan 0.000 0.571 316 A N 2.750 125.720 122.820 0.250 0.000 3.426 316 A HA 0.340 4.668 4.320 0.014 0.000 0.222 316 A C -0.908 176.754 177.584 0.131 0.000 1.090 316 A CA -0.479 51.679 52.037 0.201 0.000 1.026 316 A CB -0.146 18.988 19.000 0.222 0.000 1.342 316 A HN 0.633 nan 8.150 nan 0.000 0.695 317 D N -0.012 120.464 120.400 0.126 0.000 2.664 317 D HA 0.460 5.108 4.640 0.014 0.000 0.292 317 D C 0.153 176.492 176.300 0.065 0.000 1.214 317 D CA -0.345 53.708 54.000 0.088 0.000 0.932 317 D CB 1.762 42.620 40.800 0.097 0.000 1.420 317 D HN 0.558 nan 8.370 nan 0.000 0.471 318 I N -1.142 119.456 120.570 0.046 0.000 2.993 318 I HA 0.312 4.490 4.170 0.014 0.000 0.286 318 I C 1.499 177.630 176.117 0.023 0.000 1.215 318 I CA -0.025 61.292 61.300 0.028 0.000 1.393 318 I CB 0.462 38.475 38.000 0.022 0.000 1.371 318 I HN 0.410 nan 8.210 nan 0.000 0.602 319 G N 3.255 112.058 108.800 0.005 0.000 2.513 319 G HA2 -0.356 3.613 3.960 0.014 0.000 0.219 319 G HA3 -0.356 3.613 3.960 0.014 0.000 0.219 319 G C 1.350 176.248 174.900 -0.005 0.000 1.160 319 G CA 1.231 46.325 45.100 -0.010 0.000 0.767 319 G HN 0.946 nan 8.290 nan 0.000 0.571 320 N N -0.093 118.608 118.700 0.003 0.000 2.166 320 N HA -0.119 4.630 4.740 0.014 0.000 0.186 320 N C 2.108 177.629 175.510 0.018 0.000 1.019 320 N CA 1.773 54.825 53.050 0.005 0.000 0.856 320 N CB -0.101 38.389 38.487 0.005 0.000 0.993 320 N HN 0.276 nan 8.380 nan 0.000 0.426 321 T N 0.778 115.351 114.554 0.031 0.000 2.809 321 T HA -0.065 4.293 4.350 0.014 0.000 0.260 321 T C 2.046 176.796 174.700 0.083 0.000 1.039 321 T CA 1.386 63.518 62.100 0.053 0.000 1.141 321 T CB -0.238 68.665 68.868 0.058 0.000 0.869 321 T HN 0.315 nan 8.240 nan 0.000 0.437 322 V N 2.137 122.099 119.914 0.081 0.000 2.626 322 V HA -0.149 3.979 4.120 0.014 0.000 0.252 322 V C 2.317 178.428 176.094 0.027 0.000 1.067 322 V CA 1.834 64.195 62.300 0.102 0.000 1.081 322 V CB -1.027 30.818 31.823 0.038 0.000 0.686 322 V HN 0.586 nan 8.190 nan 0.000 0.468 323 K N 1.354 121.760 120.400 0.010 0.000 2.097 323 K HA -0.188 4.140 4.320 0.014 0.000 0.206 323 K C 2.120 178.749 176.600 0.047 0.000 1.049 323 K CA 1.914 58.210 56.287 0.015 0.000 0.933 323 K CB -0.472 32.017 32.500 -0.018 0.000 0.717 323 K HN 0.467 nan 8.250 nan 0.000 0.442 324 K N 0.774 121.206 120.400 0.054 0.000 2.103 324 K HA -0.070 4.258 4.320 0.014 0.000 0.204 324 K C 2.330 178.997 176.600 0.112 0.000 1.052 324 K CA 1.422 57.743 56.287 0.056 0.000 0.945 324 K CB -0.014 32.511 32.500 0.042 0.000 0.722 324 K HN 0.294 nan 8.250 nan 0.000 0.443 325 Q N -0.450 119.460 119.800 0.183 0.000 2.226 325 Q HA -0.187 4.161 4.340 0.014 0.000 0.204 325 Q C 1.669 177.944 176.000 0.458 0.000 0.975 325 Q CA 1.261 57.249 55.803 0.308 0.000 0.866 325 Q CB -0.063 28.924 28.738 0.414 0.000 0.915 325 Q HN 0.339 nan 8.270 nan 0.000 0.440 326 Y N 1.576 121.965 120.300 0.149 0.000 2.301 326 Y HA -0.080 4.479 4.550 0.015 0.000 0.295 326 Y C 1.987 177.887 175.900 0.001 0.000 1.119 326 Y CA 1.525 59.633 58.100 0.014 0.000 1.162 326 Y CB 0.023 38.268 38.460 -0.358 0.000 1.046 326 Y HN 0.174 nan 8.280 nan 0.000 0.538 327 E N -0.712 119.464 120.200 -0.039 0.000 2.250 327 E HA 0.213 4.571 4.350 0.014 0.000 0.192 327 E C 1.318 177.899 176.600 -0.032 0.000 0.986 327 E CA 0.724 57.032 56.400 -0.153 0.000 0.849 327 E CB -0.149 29.457 29.700 -0.158 0.000 0.797 327 E HN 0.326 nan 8.360 nan 0.000 0.482 328 G N -0.075 108.745 108.800 0.032 0.000 3.122 328 G HA2 0.517 4.485 3.960 0.014 0.000 0.180 328 G HA3 0.517 4.485 3.960 0.014 0.000 0.180 328 G C 0.355 175.282 174.900 0.045 0.000 1.279 328 G CA -0.296 44.825 45.100 0.035 0.000 0.987 328 G HN 0.500 nan 8.290 nan 0.000 0.589 329 G N -1.151 107.651 108.800 0.003 0.000 2.697 329 G HA2 -0.219 3.749 3.960 0.014 0.000 0.240 329 G HA3 -0.219 3.749 3.960 0.014 0.000 0.240 329 G C 0.960 175.821 174.900 -0.065 0.000 1.346 329 G CA 0.187 45.249 45.100 -0.065 0.000 0.887 329 G HN 0.883 nan 8.290 nan 0.000 0.569 330 I N -0.198 120.246 120.570 -0.210 0.000 2.439 330 I HA -0.021 4.157 4.170 0.014 0.000 0.251 330 I C 2.438 178.583 176.117 0.046 0.000 1.139 330 I CA 1.259 62.483 61.300 -0.126 0.000 1.438 330 I CB -0.298 37.550 38.000 -0.253 0.000 1.085 330 I HN 0.363 nan 8.210 nan 0.000 0.427 331 F N 1.203 121.120 119.950 -0.055 0.000 2.335 331 F HA 0.044 4.579 4.527 0.013 0.000 0.296 331 F C 1.091 177.111 175.800 0.367 0.000 1.091 331 F CA -0.129 57.821 58.000 -0.084 0.000 1.399 331 F CB -0.744 38.158 39.000 -0.163 0.000 1.067 331 F HN -0.075 nan 8.300 nan 0.000 0.520 332 K N 0.508 121.130 120.400 0.371 0.000 3.451 332 K HA -0.244 4.084 4.320 0.014 0.000 0.273 332 K C 0.930 177.577 176.600 0.078 0.000 0.944 332 K CA 0.225 56.653 56.287 0.234 0.000 0.734 332 K CB -2.006 30.641 32.500 0.244 0.000 1.437 332 K HN 0.338 nan 8.250 nan 0.000 0.454 333 I N 0.320 120.887 120.570 -0.005 0.000 2.194 333 I HA -0.337 3.842 4.170 0.014 0.000 0.246 333 I C 2.539 178.242 176.117 -0.689 0.000 1.093 333 I CA 1.830 62.821 61.300 -0.516 0.000 1.355 333 I CB -0.263 37.703 38.000 -0.057 0.000 1.046 333 I HN 0.604 nan 8.210 nan 0.000 0.413 334 A N -0.265 122.291 122.820 -0.440 0.000 2.070 334 A HA -0.164 4.164 4.320 0.014 0.000 0.220 334 A C 2.359 179.748 177.584 -0.325 0.000 1.159 334 A CA 1.875 53.573 52.037 -0.566 0.000 0.656 334 A CB -0.541 17.831 19.000 -1.045 0.000 0.800 334 A HN 0.410 nan 8.150 nan 0.000 0.453 335 S N -1.349 114.205 115.700 -0.243 0.000 2.522 335 S HA -0.022 4.456 4.470 0.014 0.000 0.227 335 S C 1.162 175.845 174.600 0.137 0.000 0.986 335 S CA 0.816 59.007 58.200 -0.016 0.000 0.929 335 S CB -0.338 62.934 63.200 0.119 0.000 0.769 335 S HN 1.020 nan 8.310 nan 0.000 0.529 336 W N -0.752 120.616 121.300 0.114 0.000 2.120 336 W HA 0.555 5.223 4.660 0.014 0.000 0.227 336 W C -0.073 176.530 176.519 0.139 0.000 0.910 336 W CA -0.321 57.096 57.345 0.119 0.000 1.111 336 W CB -0.165 29.372 29.460 0.129 0.000 0.887 336 W HN 0.085 nan 8.180 nan 0.000 0.598 337 A N 2.879 125.614 122.820 -0.142 0.000 2.320 337 A HA 0.244 4.572 4.320 0.014 0.000 0.287 337 A C 1.039 178.689 177.584 0.110 0.000 1.181 337 A CA 0.073 52.126 52.037 0.027 0.000 0.831 337 A CB 0.463 19.341 19.000 -0.204 0.000 1.102 337 A HN 0.157 nan 8.150 nan 0.000 0.513 338 D N 1.628 122.128 120.400 0.167 0.000 2.117 338 D HA -0.048 4.600 4.640 0.014 0.000 0.197 338 D C 0.277 176.625 176.300 0.081 0.000 0.987 338 D CA 1.466 55.543 54.000 0.127 0.000 0.829 338 D CB 0.110 40.981 40.800 0.118 0.000 0.961 338 D HN 0.498 nan 8.370 nan 0.000 0.460 339 L N 0.554 121.829 121.223 0.086 0.000 2.381 339 L HA 0.392 4.740 4.340 0.014 0.000 0.268 339 L C -0.224 176.731 176.870 0.142 0.000 0.997 339 L CA -0.923 53.903 54.840 -0.023 0.000 0.818 339 L CB 2.639 44.558 42.059 -0.234 0.000 1.310 339 L HN -0.212 nan 8.230 nan 0.000 0.416 340 V N -0.531 119.389 119.914 0.010 0.000 3.126 340 V HA 0.683 4.811 4.120 0.014 0.000 0.314 340 V C -0.997 175.126 176.094 0.050 0.000 1.138 340 V CA -0.804 61.571 62.300 0.125 0.000 1.034 340 V CB 1.974 33.757 31.823 -0.067 0.000 1.075 340 V HN 0.968 nan 8.190 nan 0.000 0.442 341 N N 0.535 119.359 118.700 0.205 0.000 2.262 341 N HA 0.853 5.602 4.740 0.014 0.000 0.295 341 N C -0.883 174.680 175.510 0.087 0.000 1.161 341 N CA -0.630 52.465 53.050 0.075 0.000 0.767 341 N CB 2.618 41.199 38.487 0.157 0.000 1.499 341 N HN 1.223 nan 8.380 nan 0.000 0.476 342 A N 0.968 123.774 122.820 -0.024 0.000 2.414 342 A HA 0.422 4.751 4.320 0.014 0.000 0.306 342 A C -1.134 176.429 177.584 -0.035 0.000 1.054 342 A CA -0.708 51.339 52.037 0.017 0.000 0.724 342 A CB 1.019 20.018 19.000 -0.002 0.000 1.267 342 A HN 0.781 nan 8.150 nan 0.000 0.418 343 H N 1.129 120.253 119.070 0.091 0.000 2.629 343 H HA 0.241 4.805 4.556 0.013 0.000 0.357 343 H C 1.349 176.714 175.328 0.063 0.000 1.121 343 H CA 0.910 57.020 56.048 0.104 0.000 1.406 343 H CB 1.729 31.564 29.762 0.122 0.000 1.456 343 H HN 0.588 nan 8.280 nan 0.000 0.579 344 V N 0.743 120.777 119.914 0.199 0.000 3.650 344 V HA -0.017 4.111 4.120 0.014 0.000 0.271 344 V C 2.072 178.131 176.094 -0.058 0.000 1.281 344 V CA 0.388 62.681 62.300 -0.012 0.000 1.120 344 V CB -0.417 31.316 31.823 -0.150 0.000 0.856 344 V HN 0.467 nan 8.190 nan 0.000 0.443 345 V N 2.304 122.263 119.914 0.076 0.000 2.439 345 V HA -0.136 3.992 4.120 0.014 0.000 0.253 345 V C 0.422 176.538 176.094 0.036 0.000 1.074 345 V CA 3.033 65.388 62.300 0.092 0.000 1.076 345 V CB -1.019 30.915 31.823 0.185 0.000 0.664 345 V HN 0.626 nan 8.190 nan 0.000 0.461 346 P HA 0.279 nan 4.420 nan 0.000 0.245 346 P C 0.572 177.872 177.300 -0.001 0.000 1.212 346 P CA 1.167 64.280 63.100 0.022 0.000 0.774 346 P CB -0.340 31.379 31.700 0.033 0.000 0.999 347 G N -0.075 108.710 108.800 -0.024 0.000 2.710 347 G HA2 -0.178 3.790 3.960 0.014 0.000 0.668 347 G HA3 -0.178 3.790 3.960 0.014 0.000 0.668 347 G C 0.904 175.780 174.900 -0.040 0.000 1.320 347 G CA -0.081 45.000 45.100 -0.032 0.000 0.860 347 G HN 0.161 nan 8.290 nan 0.000 0.538 348 S N -0.716 114.963 115.700 -0.034 0.000 2.474 348 S HA 0.135 4.613 4.470 0.014 0.000 0.235 348 S C 2.530 177.075 174.600 -0.091 0.000 0.997 348 S CA 1.606 59.764 58.200 -0.071 0.000 0.949 348 S CB -0.260 62.958 63.200 0.029 0.000 0.766 348 S HN 2.212 nan 8.310 nan 0.000 0.517 349 G N 1.378 110.155 108.800 -0.038 0.000 2.485 349 G HA2 -0.175 3.793 3.960 0.014 0.000 0.221 349 G HA3 -0.175 3.793 3.960 0.014 0.000 0.221 349 G C 1.378 176.246 174.900 -0.054 0.000 1.115 349 G CA 0.798 45.877 45.100 -0.034 0.000 0.751 349 G HN 0.486 nan 8.290 nan 0.000 0.567 350 V N 0.373 120.254 119.914 -0.055 0.000 2.343 350 V HA -0.167 3.961 4.120 0.014 0.000 0.247 350 V C 2.939 178.976 176.094 -0.095 0.000 1.051 350 V CA 2.057 64.327 62.300 -0.050 0.000 1.036 350 V CB -0.141 31.674 31.823 -0.013 0.000 0.654 350 V HN 0.232 nan 8.190 nan 0.000 0.451 351 V N -0.139 119.685 119.914 -0.151 0.000 2.379 351 V HA -0.198 3.930 4.120 0.014 0.000 0.245 351 V C 2.473 178.478 176.094 -0.149 0.000 1.044 351 V CA 2.203 64.395 62.300 -0.178 0.000 1.036 351 V CB -0.788 30.779 31.823 -0.427 0.000 0.664 351 V HN 0.511 nan 8.190 nan 0.000 0.453 352 K N 0.558 120.866 120.400 -0.152 0.000 2.097 352 K HA -0.106 4.223 4.320 0.014 0.000 0.206 352 K C 2.260 178.806 176.600 -0.091 0.000 1.049 352 K CA 1.506 57.753 56.287 -0.066 0.000 0.933 352 K CB -0.607 31.892 32.500 -0.003 0.000 0.717 352 K HN 0.553 nan 8.250 nan 0.000 0.442 353 G N 1.534 110.283 108.800 -0.086 0.000 2.404 353 G HA2 -0.205 3.763 3.960 0.014 0.000 0.215 353 G HA3 -0.205 3.763 3.960 0.014 0.000 0.215 353 G C 1.520 176.351 174.900 -0.115 0.000 1.174 353 G CA 0.428 45.479 45.100 -0.082 0.000 0.780 353 G HN 0.077 nan 8.290 nan 0.000 0.537 354 L N 0.868 122.001 121.223 -0.149 0.000 2.046 354 L HA -0.160 4.188 4.340 0.014 0.000 0.208 354 L C 3.188 179.847 176.870 -0.351 0.000 1.077 354 L CA 1.756 56.493 54.840 -0.171 0.000 0.747 354 L CB -0.514 41.412 42.059 -0.223 0.000 0.896 354 L HN 0.480 nan 8.230 nan 0.000 0.432 355 Q N 0.265 119.706 119.800 -0.597 0.000 2.226 355 Q HA -0.230 4.119 4.340 0.014 0.000 0.204 355 Q C 1.676 177.351 176.000 -0.542 0.000 0.975 355 Q CA 1.538 56.700 55.803 -1.067 0.000 0.866 355 Q CB -0.286 28.078 28.738 -0.624 0.000 0.915 355 Q HN 0.528 nan 8.270 nan 0.000 0.440 356 E N 0.372 120.394 120.200 -0.296 0.000 2.153 356 E HA -0.134 4.224 4.350 0.014 0.000 0.194 356 E C 1.951 178.432 176.600 -0.199 0.000 0.988 356 E CA 1.430 57.713 56.400 -0.195 0.000 0.811 356 E CB 0.186 29.813 29.700 -0.123 0.000 0.746 356 E HN 0.271 nan 8.360 nan 0.000 0.466 357 V N 0.016 119.807 119.914 -0.205 0.000 2.500 357 V HA -0.026 4.102 4.120 0.014 0.000 0.243 357 V C 2.222 178.147 176.094 -0.283 0.000 1.039 357 V CA 1.606 63.761 62.300 -0.241 0.000 1.053 357 V CB -0.149 31.506 31.823 -0.281 0.000 0.695 357 V HN 0.336 nan 8.190 nan 0.000 0.463 358 G N -0.307 108.355 108.800 -0.231 0.000 2.421 358 G HA2 -0.123 3.846 3.960 0.014 0.000 0.217 358 G HA3 -0.123 3.846 3.960 0.014 0.000 0.217 358 G C 1.581 176.411 174.900 -0.117 0.000 1.143 358 G CA 0.536 45.596 45.100 -0.068 0.000 0.784 358 G HN 0.408 nan 8.290 nan 0.000 0.541 359 L N 0.771 121.833 121.223 -0.270 0.000 1.994 359 L HA -0.035 4.313 4.340 0.014 0.000 0.208 359 L C 0.160 176.916 176.870 -0.191 0.000 1.071 359 L CA 1.143 55.904 54.840 -0.132 0.000 0.745 359 L CB -1.087 40.890 42.059 -0.136 0.000 0.892 359 L HN 0.161 nan 8.230 nan 0.000 0.431 360 P HA -0.159 nan 4.420 nan 0.000 0.218 360 P C 1.487 178.422 177.300 -0.608 0.000 1.148 360 P CA 1.361 64.273 63.100 -0.314 0.000 0.822 360 P CB 0.076 31.652 31.700 -0.206 0.000 0.784 361 L N -1.897 119.057 121.223 -0.447 0.000 2.629 361 L HA 0.113 4.461 4.340 0.014 0.000 0.230 361 L C 0.163 176.885 176.870 -0.246 0.000 1.151 361 L CA -0.042 54.572 54.840 -0.376 0.000 0.924 361 L CB -0.915 41.032 42.059 -0.186 0.000 1.137 361 L HN 0.210 nan 8.230 nan 0.000 0.457 362 H N -1.064 118.050 119.070 0.073 0.000 2.839 362 H HA -0.115 4.449 4.556 0.014 0.000 0.298 362 H C 0.134 175.576 175.328 0.190 0.000 1.224 362 H CA 0.193 56.308 56.048 0.111 0.000 1.144 362 H CB -1.390 28.409 29.762 0.061 0.000 1.372 362 H HN 0.323 nan 8.280 nan 0.000 0.408 363 R N 0.559 121.234 120.500 0.291 0.000 2.691 363 R HA 0.782 5.130 4.340 0.014 0.000 0.259 363 R C 1.092 177.568 176.300 0.293 0.000 1.048 363 R CA -0.121 56.162 56.100 0.305 0.000 1.086 363 R CB 1.342 31.853 30.300 0.351 0.000 1.166 363 R HN 0.283 nan 8.270 nan 0.000 0.526 364 G N -0.904 107.877 108.800 -0.031 0.000 2.630 364 G HA2 0.572 4.540 3.960 0.014 0.000 0.296 364 G HA3 0.572 4.540 3.960 0.014 0.000 0.296 364 G C -1.012 173.436 174.900 -0.754 0.000 1.285 364 G CA -0.461 44.319 45.100 -0.533 0.000 0.958 364 G HN 0.756 nan 8.290 nan 0.000 0.479 365 C N 0.040 118.686 119.300 -1.090 0.000 2.898 365 C HA 0.879 5.347 4.460 0.014 0.000 0.304 365 C C -0.706 173.889 174.990 -0.658 0.000 1.237 365 C CA -1.052 57.438 59.018 -0.879 0.000 1.529 365 C CB 0.375 27.438 27.740 -1.128 0.000 2.021 365 C HN 0.703 nan 8.230 nan 0.000 0.474 366 L N 2.702 123.621 121.223 -0.505 0.000 2.334 366 L HA 0.633 4.981 4.340 0.014 0.000 0.276 366 L C -0.377 176.297 176.870 -0.327 0.000 1.014 366 L CA -0.647 53.916 54.840 -0.460 0.000 0.815 366 L CB 1.536 43.334 42.059 -0.434 0.000 1.268 366 L HN 0.639 nan 8.230 nan 0.000 0.428 367 L N 3.744 124.768 121.223 -0.330 0.000 2.309 367 L HA 0.483 4.831 4.340 0.014 0.000 0.282 367 L C -0.255 176.638 176.870 0.038 0.000 1.036 367 L CA -0.613 54.147 54.840 -0.133 0.000 0.806 367 L CB 1.963 43.956 42.059 -0.111 0.000 1.220 367 L HN 0.487 nan 8.230 nan 0.000 0.429 368 I N 2.733 123.330 120.570 0.045 0.000 2.278 368 I HA 0.101 4.279 4.170 0.014 0.000 0.296 368 I C 1.052 177.301 176.117 0.221 0.000 1.121 368 I CA 0.176 61.533 61.300 0.095 0.000 1.267 368 I CB 1.245 39.215 38.000 -0.050 0.000 1.447 368 I HN 0.794 nan 8.210 nan 0.000 0.509 369 A N 5.561 128.506 122.820 0.208 0.000 2.044 369 A HA 0.199 4.527 4.320 0.014 0.000 0.213 369 A C 0.711 178.392 177.584 0.162 0.000 1.169 369 A CA 0.704 52.845 52.037 0.174 0.000 0.724 369 A CB 0.201 19.208 19.000 0.012 0.000 0.840 369 A HN 0.671 nan 8.150 nan 0.000 0.463 370 E N -1.375 118.897 120.200 0.120 0.000 2.383 370 E HA 0.613 4.971 4.350 0.014 0.000 0.275 370 E C -1.375 175.265 176.600 0.067 0.000 0.918 370 E CA -0.548 55.894 56.400 0.070 0.000 0.764 370 E CB 1.905 31.628 29.700 0.038 0.000 1.252 370 E HN 0.237 nan 8.360 nan 0.000 0.449 371 M N 0.768 120.386 119.600 0.031 0.000 2.662 371 M HA 0.237 4.725 4.480 0.014 0.000 0.310 371 M C 0.672 176.971 176.300 -0.002 0.000 1.204 371 M CA -0.607 54.711 55.300 0.030 0.000 0.891 371 M CB 2.040 34.660 32.600 0.033 0.000 1.732 371 M HN 0.632 nan 8.290 nan 0.000 0.467 372 S N -1.079 114.613 115.700 -0.012 0.000 2.558 372 S HA 0.075 4.553 4.470 0.014 0.000 0.217 372 S C 0.520 175.074 174.600 -0.076 0.000 0.975 372 S CA -0.265 57.909 58.200 -0.045 0.000 0.912 372 S CB -0.450 62.713 63.200 -0.061 0.000 0.776 372 S HN 0.690 nan 8.310 nan 0.000 0.526 373 S N 1.210 116.873 115.700 -0.062 0.000 2.654 373 S HA 0.509 4.987 4.470 0.014 0.000 0.283 373 S C -0.129 174.434 174.600 -0.062 0.000 1.180 373 S CA -0.685 57.472 58.200 -0.072 0.000 1.021 373 S CB 0.767 63.932 63.200 -0.057 0.000 1.018 373 S HN 0.178 nan 8.310 nan 0.000 0.532 374 T N 1.915 116.432 114.554 -0.061 0.000 2.888 374 T HA 0.474 4.832 4.350 0.014 0.000 0.301 374 T C 1.416 176.087 174.700 -0.047 0.000 1.001 374 T CA 0.856 62.927 62.100 -0.049 0.000 1.147 374 T CB 0.046 68.889 68.868 -0.042 0.000 0.931 374 T HN 1.559 nan 8.240 nan 0.000 0.541 375 G N 2.787 111.559 108.800 -0.047 0.000 2.159 375 G HA2 -0.285 3.683 3.960 0.014 0.000 0.256 375 G HA3 -0.285 3.683 3.960 0.014 0.000 0.256 375 G C 0.431 175.290 174.900 -0.068 0.000 0.977 375 G CA 0.184 45.254 45.100 -0.051 0.000 0.652 375 G HN 1.007 nan 8.290 nan 0.000 0.531 376 S N -0.458 115.199 115.700 -0.072 0.000 2.593 376 S HA 0.226 4.704 4.470 0.014 0.000 0.300 376 S C 1.646 176.168 174.600 -0.131 0.000 1.267 376 S CA 0.447 58.587 58.200 -0.099 0.000 1.065 376 S CB 0.164 63.314 63.200 -0.083 0.000 0.807 376 S HN 0.585 nan 8.310 nan 0.000 0.499 377 L N 3.968 125.070 121.223 -0.201 0.000 2.607 377 L HA 0.277 4.626 4.340 0.014 0.000 0.228 377 L C 1.420 178.027 176.870 -0.439 0.000 1.123 377 L CA -0.019 54.672 54.840 -0.249 0.000 0.890 377 L CB -0.359 41.560 42.059 -0.233 0.000 1.103 377 L HN 0.741 nan 8.230 nan 0.000 0.468 378 A N 1.275 123.821 122.820 -0.457 0.000 3.091 378 A HA 0.421 4.750 4.320 0.014 0.000 0.264 378 A C 0.532 178.048 177.584 -0.114 0.000 1.673 378 A CA -0.033 51.698 52.037 -0.511 0.000 1.362 378 A CB -0.900 17.946 19.000 -0.257 0.000 1.137 378 A HN 0.329 nan 8.150 nan 0.000 0.617 379 T N -3.312 111.205 114.554 -0.062 0.000 2.883 379 T HA 0.749 5.107 4.350 0.014 0.000 0.296 379 T C 0.812 175.548 174.700 0.060 0.000 1.117 379 T CA 0.191 62.294 62.100 0.005 0.000 1.006 379 T CB 1.251 70.103 68.868 -0.027 0.000 1.191 379 T HN 1.963 nan 8.240 nan 0.000 0.508 380 G N 1.750 110.574 108.800 0.040 0.000 2.651 380 G HA2 -0.349 3.619 3.960 0.014 0.000 0.315 380 G HA3 -0.349 3.619 3.960 0.014 0.000 0.315 380 G C 0.572 175.510 174.900 0.063 0.000 1.258 380 G CA 0.929 46.055 45.100 0.043 0.000 1.002 380 G HN 0.831 nan 8.290 nan 0.000 0.551 381 D N -0.686 119.753 120.400 0.066 0.000 2.218 381 D HA -0.031 4.617 4.640 0.014 0.000 0.204 381 D C 1.859 178.209 176.300 0.084 0.000 0.976 381 D CA 1.662 55.697 54.000 0.059 0.000 0.853 381 D CB -0.204 40.625 40.800 0.048 0.000 0.939 381 D HN 0.439 nan 8.370 nan 0.000 0.481 382 Y N 1.560 121.859 120.300 -0.001 0.000 2.145 382 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 382 Y C 2.349 178.251 175.900 0.003 0.000 1.145 382 Y CA 1.778 59.881 58.100 0.005 0.000 1.148 382 Y CB -0.465 37.999 38.460 0.006 0.000 0.981 382 Y HN -0.105 nan 8.280 nan 0.000 0.507 383 T N 0.704 115.406 114.554 0.246 0.000 2.746 383 T HA -0.177 4.181 4.350 0.014 0.000 0.267 383 T C 1.925 176.625 174.700 -0.001 0.000 1.039 383 T CA 1.738 63.909 62.100 0.118 0.000 1.142 383 T CB -0.247 68.659 68.868 0.064 0.000 0.866 383 T HN 0.313 nan 8.240 nan 0.000 0.444 384 R N 0.890 121.390 120.500 0.001 0.000 2.105 384 R HA -0.005 4.343 4.340 0.014 0.000 0.239 384 R C 2.809 179.093 176.300 -0.026 0.000 1.135 384 R CA 1.271 57.360 56.100 -0.019 0.000 0.967 384 R CB -0.476 29.822 30.300 -0.002 0.000 0.861 384 R HN 0.383 nan 8.270 nan 0.000 0.442 385 A N 1.190 123.981 122.820 -0.048 0.000 1.933 385 A HA -0.103 4.226 4.320 0.014 0.000 0.218 385 A C 2.368 179.909 177.584 -0.073 0.000 1.175 385 A CA 1.614 53.605 52.037 -0.077 0.000 0.628 385 A CB -0.552 18.361 19.000 -0.146 0.000 0.814 385 A HN 0.395 nan 8.150 nan 0.000 0.444 386 A N -0.527 122.241 122.820 -0.087 0.000 1.902 386 A HA -0.014 4.314 4.320 0.014 0.000 0.217 386 A C 2.223 179.868 177.584 0.103 0.000 1.181 386 A CA 1.846 53.880 52.037 -0.005 0.000 0.623 386 A CB -0.892 18.135 19.000 0.045 0.000 0.818 386 A HN 0.395 nan 8.150 nan 0.000 0.443 387 V N -0.012 119.915 119.914 0.022 0.000 2.358 387 V HA -0.236 3.893 4.120 0.014 0.000 0.246 387 V C 2.627 178.782 176.094 0.101 0.000 1.047 387 V CA 2.196 64.517 62.300 0.035 0.000 1.035 387 V CB -0.828 30.917 31.823 -0.130 0.000 0.658 387 V HN 0.684 nan 8.190 nan 0.000 0.452 388 R N -0.231 120.308 120.500 0.064 0.000 2.091 388 R HA -0.170 4.178 4.340 0.014 0.000 0.238 388 R C 2.327 178.694 176.300 0.110 0.000 1.136 388 R CA 1.914 58.062 56.100 0.080 0.000 0.959 388 R CB -0.254 30.075 30.300 0.048 0.000 0.856 388 R HN 0.409 nan 8.270 nan 0.000 0.437 389 M N -0.098 119.560 119.600 0.097 0.000 2.159 389 M HA -0.127 4.361 4.480 0.014 0.000 0.263 389 M C 2.448 178.864 176.300 0.192 0.000 1.063 389 M CA 1.732 57.119 55.300 0.146 0.000 1.110 389 M CB -0.247 32.375 32.600 0.036 0.000 1.374 389 M HN 0.346 nan 8.290 nan 0.000 0.411 390 A N 0.386 123.250 122.820 0.073 0.000 1.877 390 A HA -0.178 4.150 4.320 0.014 0.000 0.216 390 A C 1.909 179.601 177.584 0.181 0.000 1.186 390 A CA 1.722 53.719 52.037 -0.067 0.000 0.620 390 A CB -0.694 17.986 19.000 -0.533 0.000 0.822 390 A HN 0.520 nan 8.150 nan 0.000 0.443 391 E N -0.300 120.056 120.200 0.259 0.000 2.153 391 E HA -0.179 4.179 4.350 0.014 0.000 0.194 391 E C 1.728 178.447 176.600 0.200 0.000 0.988 391 E CA 1.245 57.865 56.400 0.366 0.000 0.811 391 E CB -0.141 29.742 29.700 0.304 0.000 0.746 391 E HN 0.733 nan 8.360 nan 0.000 0.466 392 E N -0.321 119.957 120.200 0.130 0.000 2.482 392 E HA -0.065 4.293 4.350 0.014 0.000 0.196 392 E C 0.158 176.595 176.600 -0.272 0.000 1.047 392 E CA 0.460 56.830 56.400 -0.049 0.000 0.869 392 E CB 0.171 29.828 29.700 -0.071 0.000 0.836 392 E HN 0.341 nan 8.360 nan 0.000 0.520 393 H N -1.175 117.955 119.070 0.099 0.000 2.587 393 H HA 0.103 4.666 4.556 0.012 0.000 0.245 393 H C 1.048 176.460 175.328 0.140 0.000 1.238 393 H CA -0.093 56.018 56.048 0.106 0.000 0.963 393 H CB 0.561 30.379 29.762 0.094 0.000 1.904 393 H HN 0.026 nan 8.280 nan 0.000 0.584 394 S N -0.125 115.699 115.700 0.207 0.000 2.555 394 S HA -0.175 4.303 4.470 0.014 0.000 0.230 394 S C 1.677 176.402 174.600 0.208 0.000 0.978 394 S CA 0.871 59.199 58.200 0.213 0.000 0.934 394 S CB 0.021 63.302 63.200 0.135 0.000 0.766 394 S HN 0.736 nan 8.310 nan 0.000 0.533 395 E N -0.535 119.792 120.200 0.212 0.000 2.347 395 E HA -0.077 4.281 4.350 0.014 0.000 0.196 395 E C 1.404 178.269 176.600 0.442 0.000 1.008 395 E CA 0.719 57.276 56.400 0.262 0.000 0.852 395 E CB -0.286 29.515 29.700 0.168 0.000 0.783 395 E HN 0.643 nan 8.360 nan 0.000 0.505 396 F N 1.067 121.104 119.950 0.145 0.000 2.640 396 F HA 0.244 4.778 4.527 0.013 0.000 0.285 396 F C 0.323 176.032 175.800 -0.151 0.000 1.031 396 F CA -0.362 57.654 58.000 0.027 0.000 1.240 396 F CB 0.803 39.820 39.000 0.027 0.000 1.011 396 F HN -0.278 nan 8.300 nan 0.000 0.656 397 V N 3.443 123.274 119.914 -0.139 0.000 2.455 397 V HA 0.153 4.282 4.120 0.014 0.000 0.273 397 V C 1.133 177.098 176.094 -0.214 0.000 1.045 397 V CA 0.360 62.462 62.300 -0.331 0.000 0.976 397 V CB 0.844 32.526 31.823 -0.236 0.000 0.993 397 V HN 0.221 nan 8.190 nan 0.000 0.475 398 V N 2.056 121.743 119.914 -0.377 0.000 3.578 398 V HA 0.810 4.939 4.120 0.014 0.000 0.290 398 V C 0.689 176.686 176.094 -0.162 0.000 1.376 398 V CA 0.904 63.077 62.300 -0.211 0.000 1.083 398 V CB -0.192 31.426 31.823 -0.343 0.000 0.911 398 V HN 1.082 nan 8.190 nan 0.000 0.433 399 G N -0.003 108.468 108.800 -0.548 0.000 2.404 399 G HA2 0.404 4.373 3.960 0.014 0.000 0.253 399 G HA3 0.404 4.373 3.960 0.014 0.000 0.253 399 G C -1.737 172.415 174.900 -1.246 0.000 1.253 399 G CA -0.454 44.119 45.100 -0.879 0.000 0.917 399 G HN 0.196 nan 8.290 nan 0.000 0.480 400 F N -0.247 119.498 119.950 -0.342 0.000 2.599 400 F HA 0.687 5.223 4.527 0.016 0.000 0.311 400 F C -0.034 175.692 175.800 -0.125 0.000 1.076 400 F CA -1.031 56.831 58.000 -0.228 0.000 0.937 400 F CB 2.083 40.982 39.000 -0.169 0.000 1.282 400 F HN 0.215 nan 8.300 nan 0.000 0.460 401 I N 2.042 122.682 120.570 0.118 0.000 2.325 401 I HA 0.463 4.642 4.170 0.014 0.000 0.291 401 I C -0.015 176.197 176.117 0.160 0.000 1.019 401 I CA 0.210 61.581 61.300 0.119 0.000 1.302 401 I CB 0.794 38.848 38.000 0.090 0.000 1.401 401 I HN 0.591 nan 8.210 nan 0.000 0.485 402 S N 3.156 118.949 115.700 0.154 0.000 2.611 402 S HA 0.600 5.078 4.470 0.014 0.000 0.268 402 S C 0.544 175.200 174.600 0.093 0.000 1.156 402 S CA -0.053 58.221 58.200 0.123 0.000 0.817 402 S CB 1.603 64.891 63.200 0.147 0.000 1.122 402 S HN 0.754 nan 8.310 nan 0.000 0.466 403 G N 0.446 109.279 108.800 0.054 0.000 2.939 403 G HA2 0.438 4.406 3.960 0.014 0.000 0.210 403 G HA3 0.438 4.406 3.960 0.014 0.000 0.210 403 G C -0.039 174.875 174.900 0.024 0.000 1.160 403 G CA 0.152 45.276 45.100 0.041 0.000 0.770 403 G HN 0.677 nan 8.290 nan 0.000 0.543 404 S N -1.608 114.092 115.700 -0.000 0.000 2.588 404 S HA 0.404 4.883 4.470 0.014 0.000 0.269 404 S C -0.664 173.829 174.600 -0.178 0.000 1.157 404 S CA -0.926 57.237 58.200 -0.060 0.000 0.824 404 S CB 1.932 65.097 63.200 -0.058 0.000 1.126 404 S HN 0.329 nan 8.310 nan 0.000 0.464 405 R N 1.266 121.569 120.500 -0.328 0.000 2.502 405 R HA 0.172 4.521 4.340 0.014 0.000 0.292 405 R C 0.761 176.845 176.300 -0.360 0.000 0.998 405 R CA 0.398 56.086 56.100 -0.688 0.000 1.056 405 R CB 0.023 30.064 30.300 -0.432 0.000 0.939 405 R HN 0.581 nan 8.270 nan 0.000 0.411 406 V N 0.024 119.775 119.914 -0.272 0.000 3.612 406 V HA 0.253 4.381 4.120 0.014 0.000 0.268 406 V C 0.298 176.318 176.094 -0.123 0.000 1.365 406 V CA 0.258 62.443 62.300 -0.191 0.000 1.044 406 V CB 0.889 32.508 31.823 -0.339 0.000 0.820 406 V HN 0.510 nan 8.190 nan 0.000 0.444 407 S N 0.138 115.898 115.700 0.100 0.000 2.526 407 S HA 0.652 5.130 4.470 0.014 0.000 0.293 407 S C 0.359 175.118 174.600 0.265 0.000 1.092 407 S CA -0.667 57.655 58.200 0.203 0.000 0.980 407 S CB 1.830 65.276 63.200 0.411 0.000 1.048 407 S HN 0.179 nan 8.310 nan 0.000 0.483 408 M N 2.416 122.132 119.600 0.194 0.000 2.561 408 M HA 0.214 4.702 4.480 0.014 0.000 0.238 408 M C 0.120 176.524 176.300 0.173 0.000 1.131 408 M CA 0.518 55.910 55.300 0.154 0.000 1.046 408 M CB -1.102 31.553 32.600 0.093 0.000 1.532 408 M HN 0.492 nan 8.290 nan 0.000 0.497 409 K N 2.310 122.853 120.400 0.237 0.000 2.349 409 K HA 0.124 4.452 4.320 0.014 0.000 0.288 409 K C -1.515 175.165 176.600 0.133 0.000 1.058 409 K CA -1.226 55.145 56.287 0.140 0.000 0.953 409 K CB 0.996 33.541 32.500 0.076 0.000 0.997 409 K HN -0.055 nan 8.250 nan 0.000 0.477 410 P HA -0.068 nan 4.420 nan 0.000 0.233 410 P C 0.056 177.386 177.300 0.051 0.000 1.167 410 P CA 0.847 64.006 63.100 0.098 0.000 0.770 410 P CB 0.420 32.164 31.700 0.074 0.000 0.837 411 E N -0.856 119.296 120.200 -0.079 0.000 2.347 411 E HA -0.004 4.354 4.350 0.014 0.000 0.196 411 E C 0.211 176.717 176.600 -0.157 0.000 1.008 411 E CA 0.565 56.870 56.400 -0.159 0.000 0.852 411 E CB -0.507 29.009 29.700 -0.308 0.000 0.783 411 E HN 0.244 nan 8.360 nan 0.000 0.505 412 F N 0.561 120.521 119.950 0.017 0.000 2.394 412 F HA 0.294 4.830 4.527 0.016 0.000 0.340 412 F C 0.460 176.197 175.800 -0.106 0.000 1.105 412 F CA -1.100 56.848 58.000 -0.086 0.000 1.124 412 F CB 0.471 39.452 39.000 -0.032 0.000 1.145 412 F HN -0.197 nan 8.300 nan 0.000 0.505 413 L N 3.630 124.867 121.223 0.023 0.000 2.395 413 L HA 0.359 4.707 4.340 0.014 0.000 0.269 413 L C -0.680 176.077 176.870 -0.189 0.000 1.133 413 L CA -0.471 54.346 54.840 -0.038 0.000 0.812 413 L CB 0.615 42.617 42.059 -0.094 0.000 1.125 413 L HN 0.545 nan 8.230 nan 0.000 0.452 414 H N 2.356 121.511 119.070 0.140 0.000 2.589 414 H HA 0.580 5.144 4.556 0.012 0.000 0.335 414 H C -1.146 174.230 175.328 0.080 0.000 1.019 414 H CA -0.491 55.645 56.048 0.147 0.000 1.213 414 H CB 1.526 31.383 29.762 0.159 0.000 1.472 414 H HN 0.235 nan 8.280 nan 0.000 0.508 415 L N 2.837 124.146 121.223 0.144 0.000 2.341 415 L HA 0.497 4.845 4.340 0.014 0.000 0.278 415 L C -0.158 176.788 176.870 0.127 0.000 1.005 415 L CA -0.273 54.625 54.840 0.097 0.000 0.818 415 L CB 2.076 44.148 42.059 0.021 0.000 1.259 415 L HN 0.638 nan 8.230 nan 0.000 0.418 416 T N 4.311 118.939 114.554 0.123 0.000 2.847 416 T HA 0.541 4.899 4.350 0.014 0.000 0.291 416 T C -2.631 172.133 174.700 0.106 0.000 0.998 416 T CA -1.058 61.111 62.100 0.114 0.000 0.967 416 T CB 1.897 70.831 68.868 0.110 0.000 0.954 416 T HN 0.293 nan 8.240 nan 0.000 0.441 417 P HA 0.486 nan 4.420 nan 0.000 0.284 417 P C 0.430 177.777 177.300 0.077 0.000 1.292 417 P CA -0.219 62.932 63.100 0.085 0.000 0.800 417 P CB 0.635 32.379 31.700 0.072 0.000 1.188 418 G N -1.598 107.254 108.800 0.086 0.000 2.289 418 G HA2 -0.093 3.875 3.960 0.014 0.000 0.280 418 G HA3 -0.093 3.875 3.960 0.014 0.000 0.280 418 G C -0.498 174.576 174.900 0.291 0.000 1.089 418 G CA -0.202 44.940 45.100 0.069 0.000 0.939 418 G HN 0.464 nan 8.290 nan 0.000 0.499 419 V N 1.268 121.384 119.914 0.337 0.000 2.487 419 V HA 0.815 4.943 4.120 0.014 0.000 0.298 419 V C 0.209 176.412 176.094 0.182 0.000 1.028 419 V CA 0.038 62.494 62.300 0.260 0.000 0.860 419 V CB 1.741 33.662 31.823 0.163 0.000 0.991 419 V HN 0.923 nan 8.190 nan 0.000 0.427 420 Q N 3.859 123.764 119.800 0.175 0.000 2.482 420 Q HA 0.575 4.923 4.340 0.014 0.000 0.286 420 Q C -0.484 175.629 176.000 0.188 0.000 1.007 420 Q CA -0.933 54.954 55.803 0.140 0.000 0.801 420 Q CB 2.024 30.578 28.738 -0.307 0.000 1.455 420 Q HN 0.385 nan 8.270 nan 0.000 0.398 421 L N -0.204 121.112 121.223 0.155 0.000 2.093 421 L HA 0.001 4.350 4.340 0.014 0.000 0.208 421 L C 0.635 177.504 176.870 -0.002 0.000 1.085 421 L CA 1.074 55.905 54.840 -0.015 0.000 0.755 421 L CB -0.113 41.836 42.059 -0.183 0.000 0.904 421 L HN 0.615 nan 8.230 nan 0.000 0.435 422 E N 0.297 120.492 120.200 -0.007 0.000 2.250 422 E HA 0.406 4.764 4.350 0.014 0.000 0.269 422 E C -0.228 176.385 176.600 0.021 0.000 1.018 422 E CA -0.337 56.061 56.400 -0.003 0.000 0.873 422 E CB 1.356 31.045 29.700 -0.018 0.000 1.134 422 E HN 0.071 nan 8.360 nan 0.000 0.403 423 A N 0.912 123.754 122.820 0.038 0.000 2.483 423 A HA 0.514 4.842 4.320 0.014 0.000 0.238 423 A C 0.700 178.336 177.584 0.086 0.000 1.070 423 A CA 0.987 53.065 52.037 0.068 0.000 0.770 423 A CB 0.057 19.088 19.000 0.052 0.000 1.008 423 A HN 0.688 nan 8.150 nan 0.000 0.497 424 G N -0.501 108.389 108.800 0.151 0.000 2.332 424 G HA2 0.585 4.554 3.960 0.014 0.000 0.265 424 G HA3 0.585 4.554 3.960 0.014 0.000 0.265 424 G C -0.250 174.833 174.900 0.304 0.000 1.329 424 G CA 0.077 45.284 45.100 0.177 0.000 0.949 424 G HN 2.158 nan 8.290 nan 0.000 0.476 425 G N -0.932 108.048 108.800 0.299 0.000 2.682 425 G HA2 0.735 4.703 3.960 0.014 0.000 0.303 425 G HA3 0.735 4.703 3.960 0.014 0.000 0.303 425 G C -1.487 173.563 174.900 0.250 0.000 1.341 425 G CA 0.802 46.027 45.100 0.208 0.000 0.784 425 G HN 1.314 nan 8.290 nan 0.000 0.497 426 D N -2.069 118.394 120.400 0.105 0.000 2.569 426 D HA 0.274 4.923 4.640 0.014 0.000 0.266 426 D C 0.705 177.026 176.300 0.035 0.000 1.164 426 D CA -0.719 53.338 54.000 0.095 0.000 1.071 426 D CB 0.766 41.620 40.800 0.090 0.000 1.183 426 D HN 0.314 nan 8.370 nan 0.000 0.613 427 N N -0.558 118.158 118.700 0.027 0.000 2.449 427 N HA 0.007 4.755 4.740 0.014 0.000 0.191 427 N C 0.283 175.793 175.510 -0.000 0.000 1.161 427 N CA 0.200 53.257 53.050 0.012 0.000 0.863 427 N CB -0.261 38.234 38.487 0.013 0.000 0.980 427 N HN 0.457 nan 8.380 nan 0.000 0.458 428 L N -1.142 120.076 121.223 -0.008 0.000 3.347 428 L HA 0.449 4.797 4.340 0.014 0.000 0.306 428 L C 0.906 177.757 176.870 -0.032 0.000 1.301 428 L CA -0.095 54.734 54.840 -0.017 0.000 0.985 428 L CB 0.571 42.621 42.059 -0.015 0.000 1.400 428 L HN 0.235 nan 8.230 nan 0.000 0.601 429 G N -0.201 108.576 108.800 -0.038 0.000 2.175 429 G HA2 -0.324 3.644 3.960 0.014 0.000 0.244 429 G HA3 -0.324 3.644 3.960 0.014 0.000 0.244 429 G C 0.239 175.083 174.900 -0.093 0.000 0.982 429 G CA 0.107 45.175 45.100 -0.054 0.000 0.641 429 G HN 0.369 nan 8.290 nan 0.000 0.527 430 Q N 1.079 120.801 119.800 -0.130 0.000 2.337 430 Q HA 0.567 4.915 4.340 0.014 0.000 0.270 430 Q C 0.276 176.065 176.000 -0.353 0.000 1.002 430 Q CA 0.662 56.308 55.803 -0.263 0.000 0.888 430 Q CB 0.298 28.838 28.738 -0.330 0.000 1.222 430 Q HN 0.597 nan 8.270 nan 0.000 0.400 431 Q N 2.669 122.236 119.800 -0.389 0.000 2.365 431 Q HA 0.458 4.806 4.340 0.014 0.000 0.269 431 Q C -1.365 174.411 176.000 -0.374 0.000 1.061 431 Q CA -0.725 54.906 55.803 -0.287 0.000 0.816 431 Q CB 1.738 30.404 28.738 -0.120 0.000 1.325 431 Q HN 0.587 nan 8.270 nan 0.000 0.446 432 Y N 0.716 121.030 120.300 0.023 0.000 2.429 432 Y HA 0.454 5.013 4.550 0.015 0.000 0.342 432 Y C -0.302 175.621 175.900 0.038 0.000 1.004 432 Y CA -0.717 57.403 58.100 0.034 0.000 1.075 432 Y CB 1.850 40.334 38.460 0.040 0.000 1.214 432 Y HN 0.616 nan 8.280 nan 0.000 0.455 433 N N -0.528 118.308 118.700 0.227 0.000 2.321 433 N HA 0.553 5.301 4.740 0.014 0.000 0.290 433 N C -1.273 174.333 175.510 0.159 0.000 1.212 433 N CA -0.992 52.148 53.050 0.150 0.000 0.767 433 N CB 1.660 40.207 38.487 0.101 0.000 1.494 433 N HN 0.566 nan 8.380 nan 0.000 0.479 434 S N 0.064 115.836 115.700 0.119 0.000 2.617 434 S HA 0.365 4.843 4.470 0.014 0.000 0.269 434 S C -1.891 172.783 174.600 0.124 0.000 1.292 434 S CA -0.939 57.331 58.200 0.117 0.000 1.010 434 S CB 1.604 64.848 63.200 0.073 0.000 0.944 434 S HN 0.296 nan 8.310 nan 0.000 0.536 435 P HA -0.179 nan 4.420 nan 0.000 0.215 435 P C 1.684 179.048 177.300 0.106 0.000 1.157 435 P CA 1.396 64.584 63.100 0.147 0.000 0.874 435 P CB 0.001 31.800 31.700 0.166 0.000 0.790 436 Q N -0.313 119.533 119.800 0.076 0.000 2.084 436 Q HA -0.252 4.096 4.340 0.014 0.000 0.202 436 Q C 2.214 178.244 176.000 0.049 0.000 0.978 436 Q CA 1.649 57.485 55.803 0.055 0.000 0.844 436 Q CB -0.303 28.456 28.738 0.035 0.000 0.898 436 Q HN 0.067 nan 8.270 nan 0.000 0.426 437 E N -0.403 119.829 120.200 0.053 0.000 2.051 437 E HA -0.146 4.212 4.350 0.014 0.000 0.192 437 E C 1.797 178.427 176.600 0.050 0.000 0.991 437 E CA 1.584 58.011 56.400 0.046 0.000 0.799 437 E CB -0.237 29.492 29.700 0.049 0.000 0.748 437 E HN 0.232 nan 8.360 nan 0.000 0.449 438 V N 0.468 120.424 119.914 0.070 0.000 2.346 438 V HA -0.153 3.975 4.120 0.014 0.000 0.244 438 V C 2.183 178.322 176.094 0.074 0.000 1.037 438 V CA 1.319 63.663 62.300 0.073 0.000 1.029 438 V CB -0.288 31.593 31.823 0.097 0.000 0.663 438 V HN 0.325 nan 8.190 nan 0.000 0.454 439 I N 0.480 121.104 120.570 0.091 0.000 2.339 439 I HA 0.024 4.202 4.170 0.014 0.000 0.245 439 I C 2.503 178.661 176.117 0.069 0.000 1.096 439 I CA 1.809 63.172 61.300 0.105 0.000 1.408 439 I CB -1.849 36.236 38.000 0.142 0.000 1.092 439 I HN 0.336 nan 8.210 nan 0.000 0.423 440 G N 1.257 110.086 108.800 0.048 0.000 2.425 440 G HA2 -0.135 3.833 3.960 0.014 0.000 0.213 440 G HA3 -0.135 3.833 3.960 0.014 0.000 0.213 440 G C 1.671 176.574 174.900 0.005 0.000 1.201 440 G CA 0.265 45.375 45.100 0.015 0.000 0.799 440 G HN 0.184 nan 8.290 nan 0.000 0.534 441 K N 0.325 120.730 120.400 0.010 0.000 2.186 441 K HA 0.154 4.482 4.320 0.014 0.000 0.202 441 K C 2.331 178.928 176.600 -0.004 0.000 1.052 441 K CA 0.346 56.633 56.287 0.001 0.000 0.965 441 K CB -0.019 32.484 32.500 0.005 0.000 0.746 441 K HN 0.204 nan 8.250 nan 0.000 0.457 442 R N -0.323 120.178 120.500 0.002 0.000 2.290 442 R HA 0.081 4.429 4.340 0.014 0.000 0.197 442 R C 0.669 176.949 176.300 -0.034 0.000 0.913 442 R CA 0.583 56.675 56.100 -0.012 0.000 1.040 442 R CB 0.418 30.718 30.300 0.000 0.000 0.992 442 R HN 0.344 nan 8.270 nan 0.000 0.500 443 G N 1.181 109.974 108.800 -0.013 0.000 2.143 443 G HA2 -0.278 3.691 3.960 0.014 0.000 0.248 443 G HA3 -0.278 3.691 3.960 0.014 0.000 0.248 443 G C 0.100 174.994 174.900 -0.011 0.000 0.991 443 G CA 0.331 45.421 45.100 -0.017 0.000 0.689 443 G HN 0.295 nan 8.290 nan 0.000 0.522 444 S N -0.261 115.456 115.700 0.029 0.000 2.608 444 S HA 0.415 4.893 4.470 0.014 0.000 0.261 444 S C 1.036 175.754 174.600 0.195 0.000 1.314 444 S CA 0.062 58.326 58.200 0.107 0.000 0.992 444 S CB 0.910 64.181 63.200 0.118 0.000 0.935 444 S HN 0.286 nan 8.310 nan 0.000 0.564 445 D N 0.009 120.558 120.400 0.249 0.000 2.394 445 D HA 0.279 4.928 4.640 0.014 0.000 0.226 445 D C 0.119 176.525 176.300 0.177 0.000 0.990 445 D CA 0.830 54.997 54.000 0.279 0.000 0.902 445 D CB 0.381 41.331 40.800 0.250 0.000 1.038 445 D HN 0.303 nan 8.370 nan 0.000 0.499 446 I N 1.614 122.256 120.570 0.121 0.000 2.619 446 I HA 0.259 4.437 4.170 0.014 0.000 0.292 446 I C -0.490 175.691 176.117 0.106 0.000 1.100 446 I CA -1.021 60.325 61.300 0.076 0.000 1.043 446 I CB 2.875 40.880 38.000 0.010 0.000 1.239 446 I HN -0.176 nan 8.210 nan 0.000 0.420 447 I N 4.028 124.667 120.570 0.115 0.000 2.385 447 I HA 0.578 4.756 4.170 0.014 0.000 0.294 447 I C -0.802 175.363 176.117 0.080 0.000 0.988 447 I CA -0.445 60.922 61.300 0.112 0.000 1.265 447 I CB 1.314 39.398 38.000 0.141 0.000 1.388 447 I HN 0.374 nan 8.210 nan 0.000 0.480 448 I N 6.402 127.017 120.570 0.075 0.000 2.339 448 I HA 0.432 4.610 4.170 0.014 0.000 0.290 448 I C -0.662 175.457 176.117 0.003 0.000 0.994 448 I CA -0.749 60.584 61.300 0.055 0.000 1.191 448 I CB 1.737 39.796 38.000 0.098 0.000 1.343 448 I HN 0.380 nan 8.210 nan 0.000 0.458 449 V N 5.609 125.480 119.914 -0.072 0.000 2.577 449 V HA 0.568 4.697 4.120 0.014 0.000 0.303 449 V C 0.513 176.517 176.094 -0.150 0.000 1.042 449 V CA -0.312 61.874 62.300 -0.190 0.000 0.872 449 V CB 1.403 32.930 31.823 -0.493 0.000 0.998 449 V HN 0.939 nan 8.190 nan 0.000 0.423 450 G N 3.154 111.891 108.800 -0.106 0.000 2.495 450 G HA2 0.108 4.076 3.960 0.014 0.000 0.219 450 G HA3 0.108 4.076 3.960 0.014 0.000 0.219 450 G C 1.100 175.939 174.900 -0.103 0.000 1.875 450 G CA -0.123 44.929 45.100 -0.080 0.000 0.757 450 G HN 0.539 nan 8.290 nan 0.000 0.682 451 R N 0.382 120.840 120.500 -0.071 0.000 2.105 451 R HA -0.052 4.296 4.340 0.014 0.000 0.239 451 R C 2.664 178.908 176.300 -0.094 0.000 1.135 451 R CA 1.183 57.242 56.100 -0.067 0.000 0.967 451 R CB -0.566 29.716 30.300 -0.030 0.000 0.861 451 R HN 0.392 nan 8.270 nan 0.000 0.442 452 G N 0.738 109.442 108.800 -0.160 0.000 2.475 452 G HA2 -0.238 3.731 3.960 0.014 0.000 0.220 452 G HA3 -0.238 3.731 3.960 0.014 0.000 0.220 452 G C 1.348 176.230 174.900 -0.029 0.000 1.125 452 G CA 0.859 45.885 45.100 -0.123 0.000 0.755 452 G HN 0.230 nan 8.290 nan 0.000 0.565 453 I N -0.272 120.223 120.570 -0.127 0.000 2.685 453 I HA 0.127 4.305 4.170 0.014 0.000 0.251 453 I C 2.476 178.575 176.117 -0.030 0.000 1.102 453 I CA 0.204 61.480 61.300 -0.040 0.000 1.442 453 I CB -0.065 37.883 38.000 -0.086 0.000 1.194 453 I HN 0.056 nan 8.210 nan 0.000 0.448 454 I N 0.918 121.455 120.570 -0.056 0.000 2.315 454 I HA -0.243 3.935 4.170 0.014 0.000 0.248 454 I C 2.546 178.644 176.117 -0.032 0.000 1.117 454 I CA 1.624 62.897 61.300 -0.045 0.000 1.404 454 I CB -0.335 37.632 38.000 -0.056 0.000 1.071 454 I HN 0.278 nan 8.210 nan 0.000 0.419 455 S N 0.839 116.521 115.700 -0.030 0.000 2.527 455 S HA 0.225 4.703 4.470 0.014 0.000 0.222 455 S C 1.155 175.749 174.600 -0.011 0.000 0.985 455 S CA -0.040 58.147 58.200 -0.022 0.000 0.921 455 S CB -0.366 62.819 63.200 -0.024 0.000 0.772 455 S HN 0.256 nan 8.310 nan 0.000 0.529 456 A N 1.129 123.948 122.820 -0.002 0.000 2.425 456 A HA 0.741 5.069 4.320 0.014 0.000 0.242 456 A C 1.635 179.220 177.584 0.001 0.000 1.077 456 A CA 0.106 52.148 52.037 0.008 0.000 0.781 456 A CB -0.237 18.781 19.000 0.029 0.000 1.020 456 A HN 0.675 nan 8.150 nan 0.000 0.494 457 A N 0.831 123.651 122.820 0.000 0.000 1.877 457 A HA -0.048 4.280 4.320 0.014 0.000 0.216 457 A C 1.023 178.606 177.584 -0.001 0.000 1.186 457 A CA 1.962 53.998 52.037 -0.002 0.000 0.620 457 A CB -0.272 18.726 19.000 -0.002 0.000 0.822 457 A HN 0.795 nan 8.150 nan 0.000 0.443 458 D N -1.620 118.781 120.400 0.002 0.000 2.473 458 D HA 0.449 5.097 4.640 0.014 0.000 0.226 458 D C 0.867 177.171 176.300 0.007 0.000 1.089 458 D CA -0.423 53.578 54.000 0.002 0.000 0.883 458 D CB 0.820 41.621 40.800 0.001 0.000 1.029 458 D HN 0.010 nan 8.370 nan 0.000 0.517 459 R N 2.116 122.617 120.500 0.001 0.000 2.092 459 R HA -0.005 4.343 4.340 0.014 0.000 0.231 459 R C 1.776 178.077 176.300 0.002 0.000 1.119 459 R CA 0.542 56.642 56.100 0.000 0.000 0.970 459 R CB -0.366 29.924 30.300 -0.015 0.000 0.864 459 R HN 0.396 nan 8.270 nan 0.000 0.440 460 L N 1.134 122.354 121.223 -0.005 0.000 2.017 460 L HA -0.117 4.231 4.340 0.014 0.000 0.208 460 L C 2.021 178.895 176.870 0.006 0.000 1.073 460 L CA 1.941 56.777 54.840 -0.007 0.000 0.745 460 L CB -0.668 41.383 42.059 -0.013 0.000 0.894 460 L HN 0.289 nan 8.230 nan 0.000 0.432 461 E N -0.697 119.508 120.200 0.009 0.000 2.077 461 E HA -0.224 4.134 4.350 0.014 0.000 0.193 461 E C 2.037 178.653 176.600 0.027 0.000 0.989 461 E CA 1.123 57.530 56.400 0.011 0.000 0.800 461 E CB -0.117 29.585 29.700 0.004 0.000 0.746 461 E HN 0.597 nan 8.360 nan 0.000 0.452 462 A N 1.297 124.147 122.820 0.049 0.000 1.898 462 A HA -0.072 4.256 4.320 0.014 0.000 0.216 462 A C 2.427 180.129 177.584 0.197 0.000 1.181 462 A CA 1.743 53.847 52.037 0.113 0.000 0.620 462 A CB -0.805 18.277 19.000 0.138 0.000 0.819 462 A HN 0.417 nan 8.150 nan 0.000 0.442 463 A N -0.420 122.474 122.820 0.123 0.000 1.908 463 A HA -0.185 4.143 4.320 0.014 0.000 0.218 463 A C 1.960 179.611 177.584 0.111 0.000 1.181 463 A CA 1.779 53.883 52.037 0.113 0.000 0.627 463 A CB -0.447 18.566 19.000 0.021 0.000 0.818 463 A HN 0.475 nan 8.150 nan 0.000 0.445 464 E N -0.682 119.554 120.200 0.061 0.000 2.106 464 E HA -0.142 4.216 4.350 0.014 0.000 0.192 464 E C 2.096 178.720 176.600 0.040 0.000 0.984 464 E CA 0.954 57.378 56.400 0.040 0.000 0.806 464 E CB -0.354 29.355 29.700 0.015 0.000 0.750 464 E HN 0.528 nan 8.360 nan 0.000 0.458 465 M N -0.321 119.286 119.600 0.011 0.000 2.086 465 M HA -0.167 4.321 4.480 0.014 0.000 0.261 465 M C 2.173 178.409 176.300 -0.106 0.000 1.067 465 M CA 1.415 56.668 55.300 -0.078 0.000 1.116 465 M CB -1.170 31.326 32.600 -0.173 0.000 1.348 465 M HN 0.138 nan 8.290 nan 0.000 0.407 466 Y N -0.148 120.171 120.300 0.031 0.000 2.200 466 Y HA -0.140 4.418 4.550 0.013 0.000 0.290 466 Y C 2.734 178.681 175.900 0.079 0.000 1.137 466 Y CA 1.623 59.751 58.100 0.047 0.000 1.163 466 Y CB -0.595 37.884 38.460 0.031 0.000 0.988 466 Y HN 0.226 nan 8.280 nan 0.000 0.518 467 R N 0.932 121.556 120.500 0.207 0.000 2.080 467 R HA -0.200 4.148 4.340 0.014 0.000 0.236 467 R C 2.019 178.444 176.300 0.210 0.000 1.137 467 R CA 1.989 58.194 56.100 0.175 0.000 0.943 467 R CB -0.167 30.189 30.300 0.093 0.000 0.846 467 R HN 0.258 nan 8.270 nan 0.000 0.431 468 K N -0.068 120.421 120.400 0.148 0.000 2.057 468 K HA -0.115 4.213 4.320 0.014 0.000 0.207 468 K C 2.149 178.860 176.600 0.184 0.000 1.049 468 K CA 1.410 57.799 56.287 0.169 0.000 0.931 468 K CB -0.185 32.371 32.500 0.093 0.000 0.714 468 K HN 0.257 nan 8.250 nan 0.000 0.440 469 A N 1.665 124.556 122.820 0.118 0.000 1.865 469 A HA -0.166 4.162 4.320 0.014 0.000 0.217 469 A C 2.417 180.098 177.584 0.163 0.000 1.191 469 A CA 2.048 54.144 52.037 0.099 0.000 0.623 469 A CB -0.847 18.166 19.000 0.021 0.000 0.826 469 A HN 0.345 nan 8.150 nan 0.000 0.444 470 A N -1.771 121.182 122.820 0.221 0.000 1.933 470 A HA -0.165 4.163 4.320 0.014 0.000 0.218 470 A C 2.135 179.909 177.584 0.318 0.000 1.175 470 A CA 1.322 53.511 52.037 0.254 0.000 0.628 470 A CB -0.817 18.344 19.000 0.268 0.000 0.814 470 A HN 0.846 nan 8.150 nan 0.000 0.444 471 W N 0.671 122.083 121.300 0.187 0.000 2.379 471 W HA -0.109 4.559 4.660 0.014 0.000 0.307 471 W C 1.753 178.414 176.519 0.238 0.000 1.200 471 W CA 1.744 59.240 57.345 0.253 0.000 1.297 471 W CB -0.046 29.532 29.460 0.198 0.000 1.140 471 W HN 0.341 nan 8.180 nan 0.000 0.507 472 E N 0.565 120.892 120.200 0.212 0.000 2.110 472 E HA -0.159 4.200 4.350 0.014 0.000 0.193 472 E C 2.253 178.838 176.600 -0.024 0.000 0.988 472 E CA 1.541 57.979 56.400 0.063 0.000 0.804 472 E CB -0.870 28.886 29.700 0.093 0.000 0.745 472 E HN 0.288 nan 8.360 nan 0.000 0.458 473 A N 0.484 123.323 122.820 0.032 0.000 1.902 473 A HA -0.221 4.107 4.320 0.014 0.000 0.217 473 A C 2.203 179.767 177.584 -0.032 0.000 1.181 473 A CA 1.630 53.675 52.037 0.014 0.000 0.623 473 A CB -0.915 18.125 19.000 0.067 0.000 0.818 473 A HN 0.400 nan 8.150 nan 0.000 0.443 474 Y N 0.720 120.917 120.300 -0.173 0.000 2.128 474 Y HA -0.194 4.364 4.550 0.013 0.000 0.284 474 Y C 1.873 177.529 175.900 -0.407 0.000 1.154 474 Y CA 1.891 59.803 58.100 -0.313 0.000 1.149 474 Y CB -0.507 37.694 38.460 -0.431 0.000 0.976 474 Y HN 0.199 nan 8.280 nan 0.000 0.505 475 L N 0.211 120.961 121.223 -0.788 0.000 2.079 475 L HA -0.233 4.115 4.340 0.014 0.000 0.210 475 L C 2.868 179.461 176.870 -0.463 0.000 1.081 475 L CA 1.717 56.099 54.840 -0.763 0.000 0.752 475 L CB -0.972 40.820 42.059 -0.446 0.000 0.896 475 L HN 0.467 nan 8.230 nan 0.000 0.433 476 S N 1.032 116.555 115.700 -0.296 0.000 2.368 476 S HA -0.239 4.239 4.470 0.014 0.000 0.224 476 S C 2.076 176.561 174.600 -0.192 0.000 1.029 476 S CA 1.184 59.272 58.200 -0.187 0.000 0.988 476 S CB -0.407 62.726 63.200 -0.112 0.000 0.838 476 S HN 0.555 nan 8.310 nan 0.000 0.462 477 R N 0.259 120.632 120.500 -0.213 0.000 2.148 477 R HA 0.183 4.532 4.340 0.014 0.000 0.223 477 R C 2.206 178.375 176.300 -0.219 0.000 1.088 477 R CA 1.031 57.029 56.100 -0.170 0.000 0.985 477 R CB -0.648 29.583 30.300 -0.115 0.000 0.880 477 R HN 0.427 nan 8.270 nan 0.000 0.451 478 L N 0.396 121.403 121.223 -0.360 0.000 2.095 478 L HA 0.217 4.565 4.340 0.014 0.000 0.204 478 L C 0.854 177.578 176.870 -0.245 0.000 1.080 478 L CA 2.187 56.805 54.840 -0.369 0.000 0.759 478 L CB -0.411 41.258 42.059 -0.650 0.000 0.914 478 L HN 0.603 nan 8.230 nan 0.000 0.439 479 G N 0.000 108.663 108.800 -0.228 0.000 5.446 479 G HA2 0.000 3.968 3.960 0.014 0.000 0.244 479 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 479 G CA 0.000 45.010 45.100 -0.150 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925