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 3eww_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 0.000 176.294 176.300 -0.009 0.000 1.140 223 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 223 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 224 E N 3.471 123.657 120.200 -0.023 0.000 2.415 224 E HA 0.327 4.684 4.350 0.012 0.000 0.263 224 E C -1.553 175.028 176.600 -0.032 0.000 0.995 224 E CA 0.375 56.759 56.400 -0.027 0.000 0.915 224 E CB 0.651 30.313 29.700 -0.063 0.000 0.951 224 E HN 0.576 nan 8.360 nan 0.000 0.449 225 L N 3.610 124.831 121.223 -0.003 0.000 2.322 225 L HA 0.335 4.682 4.340 0.012 0.000 0.279 225 L C 0.356 177.232 176.870 0.011 0.000 1.036 225 L CA -0.921 53.926 54.840 0.011 0.000 0.807 225 L CB 1.619 43.704 42.059 0.043 0.000 1.226 225 L HN 0.642 nan 8.230 nan 0.000 0.433 226 S N 0.855 116.565 115.700 0.016 0.000 2.576 226 S HA 0.092 4.569 4.470 0.012 0.000 0.272 226 S C 1.057 175.749 174.600 0.154 0.000 1.352 226 S CA -0.302 57.934 58.200 0.061 0.000 1.021 226 S CB 0.354 63.612 63.200 0.097 0.000 0.887 226 S HN 0.387 nan 8.310 nan 0.000 0.542 227 F N 1.806 121.886 119.950 0.216 0.000 2.126 227 F HA 0.070 4.604 4.527 0.011 0.000 0.299 227 F C 2.702 178.563 175.800 0.102 0.000 1.096 227 F CA 1.199 59.255 58.000 0.094 0.000 1.255 227 F CB -1.554 37.452 39.000 0.009 0.000 0.997 227 F HN 0.802 nan 8.300 nan 0.000 0.479 228 G N -0.694 108.291 108.800 0.308 0.000 2.418 228 G HA2 -0.140 3.827 3.960 0.012 0.000 0.217 228 G HA3 -0.140 3.827 3.960 0.012 0.000 0.217 228 G C 1.902 176.887 174.900 0.141 0.000 1.158 228 G CA 0.934 46.153 45.100 0.199 0.000 0.771 228 G HN 0.483 nan 8.290 nan 0.000 0.545 229 A N 0.793 123.692 122.820 0.131 0.000 1.897 229 A HA 0.072 4.399 4.320 0.012 0.000 0.215 229 A C 2.420 180.057 177.584 0.090 0.000 1.181 229 A CA 1.461 53.552 52.037 0.091 0.000 0.620 229 A CB -0.364 18.678 19.000 0.069 0.000 0.821 229 A HN 0.331 nan 8.150 nan 0.000 0.443 230 R N -0.291 120.281 120.500 0.121 0.000 2.105 230 R HA -0.123 4.224 4.340 0.012 0.000 0.239 230 R C 2.296 178.648 176.300 0.087 0.000 1.135 230 R CA 1.180 57.348 56.100 0.112 0.000 0.967 230 R CB -0.502 29.898 30.300 0.167 0.000 0.861 230 R HN 0.505 nan 8.270 nan 0.000 0.442 231 A N 1.080 123.959 122.820 0.100 0.000 2.076 231 A HA -0.178 4.149 4.320 0.012 0.000 0.220 231 A C 1.433 179.046 177.584 0.047 0.000 1.160 231 A CA 1.364 53.444 52.037 0.071 0.000 0.653 231 A CB -0.160 18.886 19.000 0.077 0.000 0.801 231 A HN 0.364 nan 8.150 nan 0.000 0.455 232 E N -0.818 119.410 120.200 0.047 0.000 2.498 232 E HA 0.238 4.595 4.350 0.012 0.000 0.203 232 E C -0.463 176.148 176.600 0.019 0.000 1.013 232 E CA -0.463 55.955 56.400 0.031 0.000 0.927 232 E CB 0.146 29.866 29.700 0.034 0.000 1.012 232 E HN 0.534 nan 8.360 nan 0.000 0.482 233 L N 2.079 123.314 121.223 0.019 0.000 2.485 233 L HA -0.001 4.346 4.340 0.012 0.000 0.275 233 L C -1.392 175.473 176.870 -0.008 0.000 1.207 233 L CA -1.037 53.806 54.840 0.005 0.000 0.855 233 L CB 0.222 42.280 42.059 -0.001 0.000 1.114 233 L HN -0.148 nan 8.230 nan 0.000 0.485 234 P HA -0.141 nan 4.420 nan 0.000 0.216 234 P C 0.903 178.187 177.300 -0.027 0.000 1.150 234 P CA 1.462 64.552 63.100 -0.017 0.000 0.843 234 P CB 0.145 31.836 31.700 -0.015 0.000 0.787 235 R N -1.610 118.867 120.500 -0.039 0.000 2.334 235 R HA 0.170 4.517 4.340 0.012 0.000 0.220 235 R C 0.510 176.773 176.300 -0.062 0.000 0.917 235 R CA -0.585 55.481 56.100 -0.056 0.000 1.073 235 R CB -0.377 29.876 30.300 -0.078 0.000 1.056 235 R HN 0.196 nan 8.270 nan 0.000 0.506 236 I N 1.390 121.935 120.570 -0.042 0.000 2.692 236 I HA -0.111 4.066 4.170 0.012 0.000 0.284 236 I C 0.578 176.701 176.117 0.009 0.000 1.159 236 I CA -0.004 61.284 61.300 -0.020 0.000 1.423 236 I CB 0.222 38.221 38.000 -0.001 0.000 1.380 236 I HN 0.100 nan 8.210 nan 0.000 0.580 237 H N 8.797 127.837 119.070 -0.051 0.000 2.652 237 H HA 0.196 4.760 4.556 0.013 0.000 0.349 237 H C -1.948 173.372 175.328 -0.013 0.000 1.099 237 H CA -1.593 54.440 56.048 -0.024 0.000 1.417 237 H CB 1.380 31.124 29.762 -0.029 0.000 1.457 237 H HN 0.445 nan 8.280 nan 0.000 0.568 238 P HA -0.188 nan 4.420 nan 0.000 0.216 238 P C 1.653 179.022 177.300 0.115 0.000 1.150 238 P CA 0.904 63.980 63.100 -0.041 0.000 0.843 238 P CB 0.329 31.956 31.700 -0.121 0.000 0.787 239 V N -0.009 120.111 119.914 0.344 0.000 2.358 239 V HA -0.226 3.901 4.120 0.012 0.000 0.246 239 V C 2.485 178.632 176.094 0.088 0.000 1.047 239 V CA 2.132 64.550 62.300 0.196 0.000 1.035 239 V CB -1.738 30.177 31.823 0.154 0.000 0.658 239 V HN 0.105 nan 8.190 nan 0.000 0.452 240 A N -0.580 122.300 122.820 0.099 0.000 1.902 240 A HA -0.245 4.082 4.320 0.012 0.000 0.217 240 A C 2.565 180.164 177.584 0.025 0.000 1.181 240 A CA 2.278 54.326 52.037 0.018 0.000 0.623 240 A CB -0.813 18.196 19.000 0.015 0.000 0.818 240 A HN 0.474 nan 8.150 nan 0.000 0.443 241 S N -0.534 115.194 115.700 0.046 0.000 2.356 241 S HA -0.220 4.257 4.470 0.012 0.000 0.223 241 S C 2.140 176.757 174.600 0.028 0.000 1.032 241 S CA 1.964 60.184 58.200 0.034 0.000 1.005 241 S CB -0.336 62.880 63.200 0.026 0.000 0.867 241 S HN 0.616 nan 8.310 nan 0.000 0.449 242 K N 0.053 120.470 120.400 0.028 0.000 2.032 242 K HA -0.150 4.178 4.320 0.012 0.000 0.209 242 K C 2.166 178.774 176.600 0.014 0.000 1.048 242 K CA 1.663 57.963 56.287 0.022 0.000 0.927 242 K CB -0.384 32.132 32.500 0.027 0.000 0.712 242 K HN 0.379 nan 8.250 nan 0.000 0.441 243 L N 1.521 122.745 121.223 0.002 0.000 1.994 243 L HA -0.130 4.218 4.340 0.012 0.000 0.208 243 L C 2.020 178.860 176.870 -0.051 0.000 1.071 243 L CA 1.539 56.365 54.840 -0.023 0.000 0.745 243 L CB -0.503 41.525 42.059 -0.051 0.000 0.892 243 L HN 0.230 nan 8.230 nan 0.000 0.431 244 L N -0.723 120.471 121.223 -0.048 0.000 2.079 244 L HA -0.237 4.111 4.340 0.012 0.000 0.210 244 L C 2.772 179.663 176.870 0.033 0.000 1.081 244 L CA 1.478 56.292 54.840 -0.043 0.000 0.752 244 L CB -0.525 41.552 42.059 0.029 0.000 0.896 244 L HN 0.255 nan 8.230 nan 0.000 0.433 245 R N 0.031 120.557 120.500 0.044 0.000 2.081 245 R HA -0.172 4.175 4.340 0.012 0.000 0.235 245 R C 2.237 178.569 176.300 0.052 0.000 1.131 245 R CA 1.666 57.803 56.100 0.062 0.000 0.960 245 R CB -0.521 29.807 30.300 0.047 0.000 0.856 245 R HN 0.336 nan 8.270 nan 0.000 0.436 246 L N -1.922 119.316 121.223 0.026 0.000 2.240 246 L HA 0.054 4.401 4.340 0.012 0.000 0.211 246 L C 2.074 178.946 176.870 0.004 0.000 1.106 246 L CA 1.448 56.300 54.840 0.020 0.000 0.793 246 L CB -0.497 41.578 42.059 0.027 0.000 0.927 246 L HN 0.017 nan 8.230 nan 0.000 0.446 247 M N -0.194 119.399 119.600 -0.013 0.000 2.086 247 M HA -0.218 4.269 4.480 0.012 0.000 0.261 247 M C 2.541 178.885 176.300 0.074 0.000 1.067 247 M CA 2.228 57.512 55.300 -0.026 0.000 1.116 247 M CB -0.410 32.072 32.600 -0.196 0.000 1.348 247 M HN 0.533 nan 8.290 nan 0.000 0.407 248 Q N 0.717 120.642 119.800 0.209 0.000 2.079 248 Q HA -0.216 4.131 4.340 0.012 0.000 0.200 248 Q C 1.998 178.067 176.000 0.116 0.000 0.974 248 Q CA 1.724 57.728 55.803 0.334 0.000 0.840 248 Q CB -0.021 28.927 28.738 0.350 0.000 0.898 248 Q HN 0.359 nan 8.270 nan 0.000 0.430 249 K N 0.239 120.673 120.400 0.056 0.000 2.032 249 K HA -0.172 4.156 4.320 0.012 0.000 0.209 249 K C 1.451 178.017 176.600 -0.056 0.000 1.048 249 K CA 1.615 57.911 56.287 0.015 0.000 0.927 249 K CB 0.097 32.609 32.500 0.020 0.000 0.712 249 K HN 0.069 nan 8.250 nan 0.000 0.441 250 K N 0.342 120.678 120.400 -0.107 0.000 2.367 250 K HA 0.043 4.370 4.320 0.012 0.000 0.194 250 K C -0.613 175.779 176.600 -0.347 0.000 1.027 250 K CA 0.206 56.400 56.287 -0.155 0.000 1.075 250 K CB 0.525 32.972 32.500 -0.089 0.000 0.845 250 K HN 0.196 nan 8.250 nan 0.000 0.529 251 E N 1.119 120.948 120.200 -0.618 0.000 2.252 251 E HA -0.199 4.159 4.350 0.012 0.000 0.218 251 E C -0.657 175.236 176.600 -1.177 0.000 1.253 251 E CA 0.537 56.001 56.400 -1.561 0.000 0.705 251 E CB -1.456 27.458 29.700 -1.310 0.000 1.172 251 E HN 0.144 nan 8.360 nan 0.000 0.369 252 T N 0.793 114.997 114.554 -0.584 0.000 2.971 252 T HA 0.389 4.747 4.350 0.012 0.000 0.304 252 T C -0.612 174.155 174.700 0.112 0.000 1.038 252 T CA -0.680 61.363 62.100 -0.095 0.000 1.007 252 T CB 0.781 69.602 68.868 -0.077 0.000 1.055 252 T HN 0.265 nan 8.240 nan 0.000 0.451 253 N N 4.736 123.593 118.700 0.263 0.000 2.480 253 N HA 0.219 4.966 4.740 0.012 0.000 0.281 253 N C -0.730 174.854 175.510 0.124 0.000 1.381 253 N CA -0.511 52.627 53.050 0.146 0.000 0.903 253 N CB 0.305 38.908 38.487 0.193 0.000 1.274 253 N HN 0.409 nan 8.380 nan 0.000 0.505 254 L N 0.424 121.704 121.223 0.095 0.000 2.296 254 L HA 0.555 4.902 4.340 0.012 0.000 0.286 254 L C -0.894 175.992 176.870 0.027 0.000 1.023 254 L CA -0.883 54.000 54.840 0.072 0.000 0.812 254 L CB 1.464 43.569 42.059 0.078 0.000 1.223 254 L HN 0.281 nan 8.230 nan 0.000 0.421 255 C N 6.560 125.877 119.300 0.029 0.000 2.281 255 C HA 0.611 5.078 4.460 0.012 0.000 0.325 255 C C -0.234 174.743 174.990 -0.021 0.000 1.282 255 C CA -0.970 58.063 59.018 0.025 0.000 1.640 255 C CB 0.025 27.823 27.740 0.097 0.000 2.288 255 C HN 0.868 nan 8.230 nan 0.000 0.507 256 L N 6.081 127.263 121.223 -0.068 0.000 2.290 256 L HA 0.465 4.812 4.340 0.012 0.000 0.284 256 L C 0.353 177.186 176.870 -0.063 0.000 1.078 256 L CA 0.878 55.661 54.840 -0.095 0.000 0.815 256 L CB 1.320 43.294 42.059 -0.142 0.000 1.162 256 L HN 0.765 nan 8.230 nan 0.000 0.435 257 S N 4.461 120.134 115.700 -0.044 0.000 2.422 257 S HA 0.758 5.235 4.470 0.012 0.000 0.298 257 S C -0.128 174.476 174.600 0.007 0.000 1.118 257 S CA -0.282 57.930 58.200 0.021 0.000 1.083 257 S CB 0.445 63.679 63.200 0.056 0.000 0.971 257 S HN 0.912 nan 8.310 nan 0.000 0.478 258 A N 4.752 127.602 122.820 0.049 0.000 2.786 258 A HA 0.371 4.699 4.320 0.012 0.000 0.346 258 A C -0.179 177.389 177.584 -0.027 0.000 1.265 258 A CA -0.822 51.209 52.037 -0.011 0.000 0.858 258 A CB 0.048 19.039 19.000 -0.015 0.000 1.118 258 A HN 0.837 nan 8.150 nan 0.000 0.482 259 D N 2.004 122.239 120.400 -0.275 0.000 2.517 259 D HA 0.276 4.923 4.640 0.012 0.000 0.220 259 D C 0.224 176.401 176.300 -0.205 0.000 1.158 259 D CA -0.121 53.602 54.000 -0.463 0.000 0.992 259 D CB 0.278 40.559 40.800 -0.865 0.000 1.058 259 D HN 0.290 nan 8.370 nan 0.000 0.516 260 V N -0.708 119.145 119.914 -0.102 0.000 2.881 260 V HA 0.553 4.680 4.120 0.012 0.000 0.316 260 V C 1.153 177.227 176.094 -0.034 0.000 1.070 260 V CA -0.447 61.816 62.300 -0.061 0.000 0.976 260 V CB 1.525 33.325 31.823 -0.040 0.000 1.038 260 V HN 0.307 nan 8.190 nan 0.000 0.446 261 S N 2.301 117.987 115.700 -0.024 0.000 2.503 261 S HA 0.366 4.844 4.470 0.012 0.000 0.217 261 S C 0.361 174.968 174.600 0.011 0.000 0.999 261 S CA -0.033 58.164 58.200 -0.005 0.000 0.914 261 S CB -0.515 62.682 63.200 -0.005 0.000 0.782 261 S HN 0.634 nan 8.310 nan 0.000 0.520 262 L N 0.977 122.203 121.223 0.004 0.000 2.346 262 L HA 0.659 5.006 4.340 0.012 0.000 0.276 262 L C 1.283 178.154 176.870 0.002 0.000 1.006 262 L CA -0.566 54.278 54.840 0.007 0.000 0.817 262 L CB 1.641 43.700 42.059 0.000 0.000 1.272 262 L HN 0.128 nan 8.230 nan 0.000 0.421 263 A N 2.661 125.481 122.820 0.001 0.000 1.940 263 A HA -0.197 4.130 4.320 0.012 0.000 0.219 263 A C 2.228 179.800 177.584 -0.019 0.000 1.176 263 A CA 1.848 53.874 52.037 -0.018 0.000 0.631 263 A CB -0.430 18.545 19.000 -0.042 0.000 0.814 263 A HN 0.904 nan 8.150 nan 0.000 0.446 264 R N -0.109 120.382 120.500 -0.014 0.000 2.096 264 R HA -0.139 4.208 4.340 0.012 0.000 0.235 264 R C 1.959 178.254 176.300 -0.008 0.000 1.127 264 R CA 1.741 57.834 56.100 -0.011 0.000 0.968 264 R CB -0.256 30.039 30.300 -0.009 0.000 0.861 264 R HN 0.693 nan 8.270 nan 0.000 0.440 265 E N 0.123 120.317 120.200 -0.009 0.000 2.047 265 E HA -0.210 4.147 4.350 0.012 0.000 0.191 265 E C 1.887 178.479 176.600 -0.013 0.000 0.987 265 E CA 1.222 57.615 56.400 -0.012 0.000 0.799 265 E CB -0.158 29.533 29.700 -0.016 0.000 0.752 265 E HN 0.189 nan 8.360 nan 0.000 0.449 266 L N 1.114 122.331 121.223 -0.010 0.000 1.989 266 L HA -0.192 4.155 4.340 0.012 0.000 0.211 266 L C 2.053 178.926 176.870 0.005 0.000 1.071 266 L CA 1.677 56.513 54.840 -0.007 0.000 0.749 266 L CB -0.425 41.630 42.059 -0.006 0.000 0.890 266 L HN 0.124 nan 8.230 nan 0.000 0.431 267 L N -1.163 120.064 121.223 0.007 0.000 2.093 267 L HA -0.213 4.134 4.340 0.012 0.000 0.208 267 L C 2.630 179.520 176.870 0.034 0.000 1.085 267 L CA 1.238 56.094 54.840 0.027 0.000 0.755 267 L CB -0.575 41.491 42.059 0.012 0.000 0.904 267 L HN 0.409 nan 8.230 nan 0.000 0.435 268 Q N -0.120 119.689 119.800 0.014 0.000 2.079 268 Q HA -0.166 4.182 4.340 0.012 0.000 0.200 268 Q C 2.389 178.388 176.000 -0.001 0.000 0.974 268 Q CA 1.257 57.067 55.803 0.010 0.000 0.840 268 Q CB -0.103 28.636 28.738 0.000 0.000 0.898 268 Q HN 0.496 nan 8.270 nan 0.000 0.430 269 L N 0.037 121.250 121.223 -0.016 0.000 2.056 269 L HA -0.149 4.198 4.340 0.012 0.000 0.207 269 L C 2.481 179.311 176.870 -0.068 0.000 1.078 269 L CA 0.887 55.700 54.840 -0.044 0.000 0.749 269 L CB -0.504 41.523 42.059 -0.052 0.000 0.901 269 L HN 0.206 nan 8.230 nan 0.000 0.433 270 A N -0.253 122.549 122.820 -0.031 0.000 1.902 270 A HA -0.278 4.050 4.320 0.012 0.000 0.217 270 A C 1.987 179.595 177.584 0.039 0.000 1.181 270 A CA 2.157 54.187 52.037 -0.013 0.000 0.623 270 A CB -0.556 18.540 19.000 0.160 0.000 0.818 270 A HN 0.417 nan 8.150 nan 0.000 0.443 271 D N -0.431 120.015 120.400 0.076 0.000 2.103 271 D HA 0.043 4.690 4.640 0.012 0.000 0.199 271 D C 2.051 178.302 176.300 -0.083 0.000 0.978 271 D CA 1.531 55.600 54.000 0.114 0.000 0.829 271 D CB -0.220 40.676 40.800 0.160 0.000 0.981 271 D HN 0.299 nan 8.370 nan 0.000 0.464 272 A N -0.226 122.557 122.820 -0.062 0.000 1.929 272 A HA 0.029 4.356 4.320 0.012 0.000 0.216 272 A C 2.219 179.723 177.584 -0.133 0.000 1.176 272 A CA 0.856 52.848 52.037 -0.075 0.000 0.628 272 A CB -0.399 18.575 19.000 -0.042 0.000 0.816 272 A HN 0.358 nan 8.150 nan 0.000 0.444 273 L N -1.386 119.736 121.223 -0.167 0.000 2.616 273 L HA 0.171 4.518 4.340 0.012 0.000 0.229 273 L C 2.479 179.202 176.870 -0.245 0.000 1.110 273 L CA 0.363 55.099 54.840 -0.174 0.000 0.884 273 L CB -0.260 41.708 42.059 -0.153 0.000 1.115 273 L HN 0.422 nan 8.230 nan 0.000 0.481 274 G N 2.043 110.635 108.800 -0.347 0.000 2.505 274 G HA2 -0.222 3.745 3.960 0.012 0.000 0.220 274 G HA3 -0.222 3.745 3.960 0.012 0.000 0.220 274 G C -0.761 174.070 174.900 -0.114 0.000 1.145 274 G CA 0.858 45.787 45.100 -0.285 0.000 0.761 274 G HN 0.300 nan 8.290 nan 0.000 0.571 275 P HA 0.025 nan 4.420 nan 0.000 0.222 275 P C 1.763 179.048 177.300 -0.026 0.000 1.147 275 P CA 1.231 64.320 63.100 -0.018 0.000 0.790 275 P CB 0.131 31.823 31.700 -0.013 0.000 0.780 276 S N -0.858 114.805 115.700 -0.063 0.000 2.548 276 S HA 0.160 4.637 4.470 0.012 0.000 0.215 276 S C 1.020 175.592 174.600 -0.047 0.000 0.976 276 S CA -0.185 57.984 58.200 -0.051 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 -1.535 118.997 120.570 -0.064 0.000 2.693 277 I HA 0.471 4.648 4.170 0.012 0.000 0.303 277 I C 1.001 177.121 176.117 0.004 0.000 1.025 277 I CA -1.227 60.032 61.300 -0.068 0.000 1.086 277 I CB 1.634 39.519 38.000 -0.191 0.000 1.268 277 I HN 0.106 nan 8.210 nan 0.000 0.440 278 C N 2.701 122.012 119.300 0.018 0.000 2.673 278 C HA 0.575 5.042 4.460 0.012 0.000 0.264 278 C C 0.406 175.473 174.990 0.129 0.000 1.304 278 C CA -0.205 58.852 59.018 0.064 0.000 1.727 278 C CB -0.707 27.034 27.740 0.001 0.000 1.932 278 C HN 0.871 nan 8.230 nan 0.000 0.563 279 M N 0.284 119.932 119.600 0.080 0.000 2.490 279 M HA 0.545 5.032 4.480 0.012 0.000 0.286 279 M C -2.356 173.939 176.300 -0.008 0.000 1.185 279 M CA -0.497 54.883 55.300 0.133 0.000 0.912 279 M CB 1.888 34.574 32.600 0.142 0.000 1.744 279 M HN 0.221 nan 8.290 nan 0.000 0.494 280 L N 3.498 124.750 121.223 0.047 0.000 2.349 280 L HA 0.612 4.959 4.340 0.012 0.000 0.278 280 L C -1.188 175.732 176.870 0.083 0.000 0.996 280 L CA -0.517 54.293 54.840 -0.050 0.000 0.825 280 L CB 1.341 43.296 42.059 -0.174 0.000 1.243 280 L HN 0.777 nan 8.230 nan 0.000 0.412 281 K N 3.714 124.114 120.400 -0.001 0.000 2.267 281 K HA 0.346 4.674 4.320 0.012 0.000 0.282 281 K C -0.178 176.359 176.600 -0.106 0.000 1.078 281 K CA -0.424 55.776 56.287 -0.144 0.000 0.903 281 K CB 0.795 33.091 32.500 -0.339 0.000 1.111 281 K HN 0.666 nan 8.250 nan 0.000 0.475 282 T N 0.888 115.397 114.554 -0.075 0.000 2.899 282 T HA 0.231 4.589 4.350 0.012 0.000 0.284 282 T C 0.003 174.579 174.700 -0.207 0.000 1.004 282 T CA -0.603 61.498 62.100 0.002 0.000 1.043 282 T CB 0.741 69.678 68.868 0.115 0.000 1.013 282 T HN 0.607 nan 8.240 nan 0.000 0.518 283 H N 1.829 120.858 119.070 -0.069 0.000 2.380 283 H HA 0.285 4.848 4.556 0.012 0.000 0.231 283 H C 1.234 176.478 175.328 -0.141 0.000 1.415 283 H CA -0.394 55.589 56.048 -0.109 0.000 1.433 283 H CB 0.977 30.676 29.762 -0.105 0.000 1.544 283 H HN 0.617 nan 8.280 nan 0.000 0.503 284 V N -1.777 118.058 119.914 -0.133 0.000 2.913 284 V HA -0.135 3.992 4.120 0.012 0.000 0.260 284 V C 1.329 177.081 176.094 -0.569 0.000 1.098 284 V CA 1.287 63.376 62.300 -0.352 0.000 1.121 284 V CB 0.056 31.552 31.823 -0.546 0.000 0.714 284 V HN 0.379 nan 8.190 nan 0.000 0.487 285 D N 0.594 120.751 120.400 -0.406 0.000 2.348 285 D HA 0.080 4.727 4.640 0.012 0.000 0.216 285 D C 1.769 178.043 176.300 -0.044 0.000 0.970 285 D CA 1.285 55.160 54.000 -0.209 0.000 0.889 285 D CB 0.269 41.003 40.800 -0.110 0.000 0.912 285 D HN 0.554 nan 8.370 nan 0.000 0.524 286 I N 0.012 120.563 120.570 -0.032 0.000 4.070 286 I HA 0.038 4.215 4.170 0.012 0.000 0.328 286 I C 0.656 176.787 176.117 0.023 0.000 1.298 286 I CA -0.051 61.251 61.300 0.003 0.000 1.173 286 I CB 0.740 38.731 38.000 -0.016 0.000 1.051 286 I HN -0.233 nan 8.210 nan 0.000 0.409 287 L N 2.633 123.879 121.223 0.038 0.000 2.433 287 L HA 0.081 4.428 4.340 0.012 0.000 0.275 287 L C 1.024 177.970 176.870 0.126 0.000 1.128 287 L CA -0.062 54.828 54.840 0.085 0.000 0.875 287 L CB 0.281 42.424 42.059 0.140 0.000 1.171 287 L HN 0.214 nan 8.230 nan 0.000 0.463 288 N N 1.970 120.724 118.700 0.090 0.000 2.396 288 N HA -0.109 4.638 4.740 0.012 0.000 0.180 288 N C 0.487 176.064 175.510 0.112 0.000 1.028 288 N CA 0.819 53.923 53.050 0.090 0.000 0.893 288 N CB 0.044 38.563 38.487 0.053 0.000 0.967 288 N HN 0.654 nan 8.380 nan 0.000 0.440 289 D N -1.411 119.061 120.400 0.120 0.000 2.740 289 D HA 0.001 4.649 4.640 0.012 0.000 0.301 289 D C -0.175 176.195 176.300 0.118 0.000 1.408 289 D CA -0.764 53.296 54.000 0.100 0.000 0.808 289 D CB -1.250 39.576 40.800 0.044 0.000 1.128 289 D HN -0.020 nan 8.370 nan 0.000 0.465 290 F N 2.955 122.943 119.950 0.062 0.000 2.623 290 F HA 0.274 4.808 4.527 0.013 0.000 0.386 290 F C 0.408 176.247 175.800 0.065 0.000 1.068 290 F CA 0.657 58.702 58.000 0.074 0.000 1.265 290 F CB 0.612 39.738 39.000 0.209 0.000 1.026 290 F HN 0.107 nan 8.300 nan 0.000 0.568 291 T N 3.736 117.801 114.554 -0.815 0.000 2.864 291 T HA 0.385 4.742 4.350 0.012 0.000 0.299 291 T C 0.638 174.716 174.700 -1.036 0.000 1.166 291 T CA -0.971 60.716 62.100 -0.688 0.000 1.007 291 T CB 1.196 69.901 68.868 -0.271 0.000 1.219 291 T HN 0.633 nan 8.240 nan 0.000 0.506 292 L N 0.440 121.380 121.223 -0.473 0.000 2.191 292 L HA -0.002 4.346 4.340 0.012 0.000 0.212 292 L C 1.902 178.628 176.870 -0.240 0.000 1.103 292 L CA 1.400 56.080 54.840 -0.266 0.000 0.769 292 L CB -0.646 41.425 42.059 0.019 0.000 0.908 292 L HN 0.744 nan 8.230 nan 0.000 0.438 293 D N -0.522 119.749 120.400 -0.215 0.000 2.144 293 D HA -0.168 4.479 4.640 0.012 0.000 0.199 293 D C 2.255 178.441 176.300 -0.189 0.000 0.984 293 D CA 0.956 54.864 54.000 -0.153 0.000 0.834 293 D CB -0.094 40.637 40.800 -0.114 0.000 0.955 293 D HN 0.017 nan 8.370 nan 0.000 0.465 294 V N 0.740 120.484 119.914 -0.283 0.000 2.332 294 V HA -0.255 3.873 4.120 0.012 0.000 0.248 294 V C 2.210 178.139 176.094 -0.275 0.000 1.055 294 V CA 1.246 63.384 62.300 -0.269 0.000 1.038 294 V CB -0.310 31.315 31.823 -0.330 0.000 0.651 294 V HN 0.291 nan 8.190 nan 0.000 0.450 295 M N -0.343 119.025 119.600 -0.386 0.000 2.200 295 M HA -0.121 4.367 4.480 0.012 0.000 0.265 295 M C 2.174 178.384 176.300 -0.149 0.000 1.066 295 M CA 1.604 56.681 55.300 -0.372 0.000 1.127 295 M CB -1.180 31.049 32.600 -0.618 0.000 1.379 295 M HN 0.363 nan 8.290 nan 0.000 0.420 296 K N 0.381 120.715 120.400 -0.109 0.000 2.063 296 K HA -0.194 4.133 4.320 0.012 0.000 0.208 296 K C 1.742 178.318 176.600 -0.040 0.000 1.048 296 K CA 1.361 57.624 56.287 -0.041 0.000 0.928 296 K CB 0.121 32.600 32.500 -0.035 0.000 0.713 296 K HN 0.159 nan 8.250 nan 0.000 0.442 297 E N 0.875 121.038 120.200 -0.061 0.000 2.072 297 E HA -0.180 4.177 4.350 0.012 0.000 0.191 297 E C 2.023 178.609 176.600 -0.022 0.000 0.985 297 E CA 0.727 57.101 56.400 -0.042 0.000 0.801 297 E CB -0.314 29.357 29.700 -0.048 0.000 0.750 297 E HN 0.268 nan 8.360 nan 0.000 0.452 298 L N 0.997 122.203 121.223 -0.030 0.000 2.046 298 L HA -0.113 4.235 4.340 0.012 0.000 0.208 298 L C 2.195 179.082 176.870 0.028 0.000 1.077 298 L CA 1.293 56.147 54.840 0.024 0.000 0.747 298 L CB -0.386 41.675 42.059 0.004 0.000 0.896 298 L HN 0.038 nan 8.230 nan 0.000 0.432 299 I N -1.203 119.374 120.570 0.012 0.000 2.286 299 I HA -0.302 3.875 4.170 0.012 0.000 0.248 299 I C 2.207 178.290 176.117 -0.057 0.000 1.115 299 I CA 1.591 62.892 61.300 0.002 0.000 1.392 299 I CB -0.617 37.413 38.000 0.049 0.000 1.065 299 I HN 0.262 nan 8.210 nan 0.000 0.418 300 T N 1.250 115.777 114.554 -0.045 0.000 2.684 300 T HA -0.151 4.207 4.350 0.012 0.000 0.267 300 T C 1.940 176.582 174.700 -0.098 0.000 1.036 300 T CA 1.331 63.394 62.100 -0.063 0.000 1.148 300 T CB -0.315 68.526 68.868 -0.044 0.000 0.863 300 T HN 0.241 nan 8.240 nan 0.000 0.436 301 L N 0.655 121.843 121.223 -0.058 0.000 2.046 301 L HA -0.109 4.238 4.340 0.012 0.000 0.208 301 L C 3.041 179.769 176.870 -0.236 0.000 1.077 301 L CA 1.245 56.076 54.840 -0.016 0.000 0.747 301 L CB -0.681 41.493 42.059 0.190 0.000 0.896 301 L HN 0.249 nan 8.230 nan 0.000 0.432 302 A N 0.151 122.671 122.820 -0.500 0.000 1.902 302 A HA -0.218 4.109 4.320 0.012 0.000 0.217 302 A C 2.325 179.544 177.584 -0.609 0.000 1.181 302 A CA 1.698 53.042 52.037 -1.156 0.000 0.623 302 A CB -0.319 18.251 19.000 -0.716 0.000 0.818 302 A HN 0.335 nan 8.150 nan 0.000 0.443 303 K N -1.026 119.186 120.400 -0.313 0.000 2.057 303 K HA -0.122 4.206 4.320 0.012 0.000 0.206 303 K C 2.191 178.684 176.600 -0.177 0.000 1.050 303 K CA 1.190 57.362 56.287 -0.192 0.000 0.935 303 K CB -0.551 31.878 32.500 -0.119 0.000 0.715 303 K HN 0.592 nan 8.250 nan 0.000 0.439 304 C N 1.074 120.247 119.300 -0.212 0.000 2.436 304 C HA -0.113 4.355 4.460 0.012 0.000 0.277 304 C C 2.495 177.345 174.990 -0.234 0.000 1.241 304 C CA 0.821 59.690 59.018 -0.248 0.000 1.721 304 C CB -0.870 26.651 27.740 -0.364 0.000 2.043 304 C HN 0.445 nan 8.230 nan 0.000 0.472 305 H N 0.108 119.137 119.070 -0.069 0.000 2.548 305 H HA 0.154 4.717 4.556 0.012 0.000 0.268 305 H C 0.361 175.716 175.328 0.045 0.000 0.975 305 H CA 1.022 57.097 56.048 0.046 0.000 1.195 305 H CB -0.319 29.586 29.762 0.238 0.000 1.397 305 H HN 0.657 nan 8.280 nan 0.000 0.572 306 E N 0.051 120.257 120.200 0.010 0.000 2.807 306 E HA -0.186 4.172 4.350 0.012 0.000 0.169 306 E C -1.145 175.532 176.600 0.129 0.000 1.548 306 E CA 0.317 56.719 56.400 0.003 0.000 0.697 306 E CB -1.751 27.971 29.700 0.037 0.000 1.106 306 E HN 0.344 nan 8.360 nan 0.000 0.382 307 F N -1.476 118.515 119.950 0.068 0.000 2.626 307 F HA 0.710 5.244 4.527 0.012 0.000 0.311 307 F C -0.857 174.983 175.800 0.067 0.000 1.088 307 F CA -1.648 56.386 58.000 0.056 0.000 0.949 307 F CB 0.656 39.690 39.000 0.057 0.000 1.322 307 F HN -0.110 nan 8.300 nan 0.000 0.461 308 L N 2.504 123.918 121.223 0.318 0.000 2.439 308 L HA 0.479 4.826 4.340 0.012 0.000 0.261 308 L C -0.103 176.999 176.870 0.387 0.000 1.153 308 L CA -0.423 54.562 54.840 0.243 0.000 0.808 308 L CB 0.966 43.112 42.059 0.146 0.000 1.126 308 L HN 0.589 nan 8.230 nan 0.000 0.460 309 I N 2.349 123.113 120.570 0.323 0.000 2.336 309 I HA 0.236 4.413 4.170 0.012 0.000 0.292 309 I C -1.007 175.336 176.117 0.377 0.000 0.991 309 I CA -0.347 61.183 61.300 0.383 0.000 1.227 309 I CB 1.137 39.389 38.000 0.419 0.000 1.366 309 I HN 0.286 nan 8.210 nan 0.000 0.466 310 F N 7.066 127.111 119.950 0.159 0.000 2.445 310 F HA 0.465 4.999 4.527 0.011 0.000 0.348 310 F C -0.143 175.699 175.800 0.070 0.000 1.125 310 F CA -1.468 56.576 58.000 0.073 0.000 0.983 310 F CB 1.139 40.152 39.000 0.022 0.000 1.198 310 F HN 0.400 nan 8.300 nan 0.000 0.436 311 E N 3.749 124.112 120.200 0.272 0.000 2.283 311 E HA 0.157 4.514 4.350 0.012 0.000 0.278 311 E C 0.447 176.870 176.600 -0.295 0.000 1.027 311 E CA 0.145 56.552 56.400 0.012 0.000 0.843 311 E CB 1.052 30.803 29.700 0.085 0.000 1.062 311 E HN 0.690 nan 8.360 nan 0.000 0.401 312 N N 3.466 121.838 118.700 -0.547 0.000 2.270 312 N HA -0.132 4.616 4.740 0.012 0.000 0.181 312 N C 0.175 175.459 175.510 -0.376 0.000 1.016 312 N CA 0.361 53.011 53.050 -0.667 0.000 0.870 312 N CB 0.056 37.952 38.487 -0.986 0.000 0.979 312 N HN 0.454 nan 8.380 nan 0.000 0.431 313 R N 1.444 121.741 120.500 -0.339 0.000 2.486 313 R HA -0.088 4.259 4.340 0.012 0.000 0.304 313 R C -0.743 175.316 176.300 -0.401 0.000 0.913 313 R CA 0.541 56.403 56.100 -0.396 0.000 1.124 313 R CB 0.150 30.096 30.300 -0.589 0.000 0.891 313 R HN 0.186 nan 8.270 nan 0.000 0.410 314 K N 5.906 126.153 120.400 -0.255 0.000 2.150 314 K HA 0.082 4.409 4.320 0.012 0.000 0.261 314 K C -0.682 175.891 176.600 -0.044 0.000 1.127 314 K CA -0.162 56.047 56.287 -0.129 0.000 0.989 314 K CB 0.206 32.666 32.500 -0.068 0.000 1.475 314 K HN 0.349 nan 8.250 nan 0.000 0.391 315 F N 1.490 121.432 119.950 -0.014 0.000 2.607 315 F HA -0.037 4.496 4.527 0.011 0.000 0.374 315 F C 1.117 176.963 175.800 0.075 0.000 1.104 315 F CA 0.421 58.426 58.000 0.008 0.000 1.296 315 F CB 0.659 39.622 39.000 -0.062 0.000 1.085 315 F HN 0.487 nan 8.300 nan 0.000 0.584 316 A N 2.674 125.648 122.820 0.257 0.000 3.367 316 A HA 0.314 4.641 4.320 0.012 0.000 0.208 316 A C -0.925 176.733 177.584 0.124 0.000 1.043 316 A CA -0.477 51.680 52.037 0.200 0.000 1.079 316 A CB -0.204 18.916 19.000 0.199 0.000 1.314 316 A HN 0.613 nan 8.150 nan 0.000 0.668 317 D N 0.066 120.539 120.400 0.121 0.000 2.592 317 D HA 0.494 5.142 4.640 0.012 0.000 0.263 317 D C 0.257 176.593 176.300 0.059 0.000 1.132 317 D CA -0.368 53.682 54.000 0.084 0.000 0.996 317 D CB 1.839 42.697 40.800 0.097 0.000 1.442 317 D HN 0.547 nan 8.370 nan 0.000 0.486 318 I N -1.220 119.376 120.570 0.043 0.000 2.892 318 I HA 0.299 4.476 4.170 0.012 0.000 0.287 318 I C 1.460 177.590 176.117 0.021 0.000 1.205 318 I CA -0.093 61.223 61.300 0.026 0.000 1.409 318 I CB 0.531 38.543 38.000 0.020 0.000 1.367 318 I HN 0.398 nan 8.210 nan 0.000 0.597 319 G N 3.480 112.283 108.800 0.004 0.000 2.469 319 G HA2 -0.330 3.637 3.960 0.012 0.000 0.219 319 G HA3 -0.330 3.637 3.960 0.012 0.000 0.219 319 G C 1.339 176.237 174.900 -0.003 0.000 1.150 319 G CA 1.100 46.194 45.100 -0.010 0.000 0.763 319 G HN 0.938 nan 8.290 nan 0.000 0.561 320 N N -0.049 118.654 118.700 0.005 0.000 2.166 320 N HA -0.116 4.631 4.740 0.012 0.000 0.186 320 N C 2.054 177.576 175.510 0.020 0.000 1.019 320 N CA 1.755 54.810 53.050 0.007 0.000 0.856 320 N CB -0.039 38.453 38.487 0.008 0.000 0.993 320 N HN 0.274 nan 8.380 nan 0.000 0.426 321 T N 0.167 114.741 114.554 0.033 0.000 2.894 321 T HA -0.017 4.341 4.350 0.012 0.000 0.258 321 T C 1.931 176.680 174.700 0.081 0.000 1.043 321 T CA 0.347 62.479 62.100 0.053 0.000 1.141 321 T CB -0.286 68.616 68.868 0.057 0.000 0.873 321 T HN 0.004 nan 8.240 nan 0.000 0.449 322 V N 2.877 122.837 119.914 0.078 0.000 2.392 322 V HA -0.225 3.902 4.120 0.012 0.000 0.249 322 V C 2.549 178.669 176.094 0.044 0.000 1.059 322 V CA 2.173 64.532 62.300 0.098 0.000 1.051 322 V CB -0.488 31.360 31.823 0.042 0.000 0.658 322 V HN 0.626 nan 8.190 nan 0.000 0.455 323 K N -0.275 120.137 120.400 0.020 0.000 2.097 323 K HA -0.208 4.119 4.320 0.012 0.000 0.206 323 K C 2.071 178.705 176.600 0.056 0.000 1.049 323 K CA 1.728 58.030 56.287 0.024 0.000 0.933 323 K CB -0.417 32.077 32.500 -0.010 0.000 0.717 323 K HN 0.372 nan 8.250 nan 0.000 0.442 324 K N 0.933 121.370 120.400 0.061 0.000 2.057 324 K HA -0.107 4.220 4.320 0.012 0.000 0.206 324 K C 2.342 179.014 176.600 0.119 0.000 1.050 324 K CA 1.687 58.013 56.287 0.065 0.000 0.935 324 K CB -0.067 32.464 32.500 0.052 0.000 0.715 324 K HN 0.299 nan 8.250 nan 0.000 0.439 325 Q N -0.504 119.407 119.800 0.186 0.000 2.226 325 Q HA -0.183 4.164 4.340 0.012 0.000 0.204 325 Q C 1.741 178.007 176.000 0.444 0.000 0.975 325 Q CA 1.251 57.235 55.803 0.302 0.000 0.866 325 Q CB -0.078 28.899 28.738 0.399 0.000 0.915 325 Q HN 0.334 nan 8.270 nan 0.000 0.440 326 Y N 0.954 121.343 120.300 0.149 0.000 2.269 326 Y HA -0.038 4.520 4.550 0.014 0.000 0.294 326 Y C 1.937 177.841 175.900 0.007 0.000 1.120 326 Y CA 1.267 59.376 58.100 0.014 0.000 1.159 326 Y CB 0.106 38.362 38.460 -0.340 0.000 1.024 326 Y HN 0.021 nan 8.280 nan 0.000 0.532 327 E N -0.394 119.787 120.200 -0.032 0.000 2.190 327 E HA 0.138 4.495 4.350 0.012 0.000 0.191 327 E C 1.230 177.814 176.600 -0.027 0.000 0.978 327 E CA 0.581 56.895 56.400 -0.144 0.000 0.839 327 E CB -0.111 29.513 29.700 -0.127 0.000 0.787 327 E HN 0.471 nan 8.360 nan 0.000 0.473 328 G N -0.680 108.145 108.800 0.041 0.000 3.039 328 G HA2 0.505 4.472 3.960 0.012 0.000 0.159 328 G HA3 0.505 4.472 3.960 0.012 0.000 0.159 328 G C 0.294 175.231 174.900 0.063 0.000 1.284 328 G CA -0.170 44.958 45.100 0.045 0.000 0.996 328 G HN 0.454 nan 8.290 nan 0.000 0.592 329 G N -1.098 107.716 108.800 0.024 0.000 2.641 329 G HA2 -0.207 3.760 3.960 0.012 0.000 0.254 329 G HA3 -0.207 3.760 3.960 0.012 0.000 0.254 329 G C 0.886 175.751 174.900 -0.057 0.000 1.315 329 G CA 0.094 45.172 45.100 -0.035 0.000 0.907 329 G HN 0.736 nan 8.290 nan 0.000 0.572 330 I N -0.167 120.275 120.570 -0.214 0.000 2.546 330 I HA 0.009 4.186 4.170 0.012 0.000 0.255 330 I C 2.600 178.687 176.117 -0.050 0.000 1.163 330 I CA 1.579 62.767 61.300 -0.187 0.000 1.457 330 I CB -0.847 36.955 38.000 -0.331 0.000 1.092 330 I HN 0.385 nan 8.210 nan 0.000 0.434 331 F N 1.393 121.350 119.950 0.011 0.000 2.335 331 F HA 0.063 4.598 4.527 0.012 0.000 0.296 331 F C 1.187 177.211 175.800 0.373 0.000 1.091 331 F CA -0.163 57.826 58.000 -0.018 0.000 1.399 331 F CB -0.598 38.312 39.000 -0.150 0.000 1.067 331 F HN -0.016 nan 8.300 nan 0.000 0.520 332 K N 0.586 121.208 120.400 0.368 0.000 3.451 332 K HA -0.243 4.084 4.320 0.012 0.000 0.273 332 K C 0.946 177.601 176.600 0.092 0.000 0.944 332 K CA 0.189 56.616 56.287 0.233 0.000 0.734 332 K CB -1.931 30.722 32.500 0.255 0.000 1.437 332 K HN 0.348 nan 8.250 nan 0.000 0.454 333 I N 0.303 120.869 120.570 -0.006 0.000 2.194 333 I HA -0.341 3.836 4.170 0.012 0.000 0.246 333 I C 2.487 178.173 176.117 -0.719 0.000 1.093 333 I CA 1.910 62.913 61.300 -0.495 0.000 1.355 333 I CB -0.237 37.739 38.000 -0.039 0.000 1.046 333 I HN 0.596 nan 8.210 nan 0.000 0.413 334 A N -0.366 122.157 122.820 -0.496 0.000 2.125 334 A HA -0.147 4.181 4.320 0.012 0.000 0.219 334 A C 2.340 179.715 177.584 -0.348 0.000 1.156 334 A CA 1.771 53.436 52.037 -0.619 0.000 0.671 334 A CB -0.508 17.844 19.000 -1.080 0.000 0.794 334 A HN 0.410 nan 8.150 nan 0.000 0.459 335 S N -1.269 114.279 115.700 -0.254 0.000 2.522 335 S HA -0.023 4.454 4.470 0.012 0.000 0.227 335 S C 1.150 175.832 174.600 0.135 0.000 0.986 335 S CA 0.803 58.992 58.200 -0.018 0.000 0.929 335 S CB -0.343 62.933 63.200 0.127 0.000 0.769 335 S HN 1.026 nan 8.310 nan 0.000 0.529 336 W N -0.802 120.563 121.300 0.109 0.000 2.120 336 W HA 0.556 5.224 4.660 0.013 0.000 0.227 336 W C -0.157 176.447 176.519 0.142 0.000 0.910 336 W CA -0.319 57.099 57.345 0.122 0.000 1.111 336 W CB -0.106 29.437 29.460 0.139 0.000 0.887 336 W HN 0.089 nan 8.180 nan 0.000 0.598 337 A N 2.884 125.579 122.820 -0.208 0.000 2.302 337 A HA 0.260 4.587 4.320 0.012 0.000 0.295 337 A C 1.021 178.651 177.584 0.076 0.000 1.235 337 A CA 0.010 52.028 52.037 -0.032 0.000 0.876 337 A CB 0.394 19.236 19.000 -0.265 0.000 1.133 337 A HN 0.161 nan 8.150 nan 0.000 0.533 338 D N 1.740 122.228 120.400 0.146 0.000 2.144 338 D HA -0.062 4.585 4.640 0.012 0.000 0.199 338 D C 0.290 176.620 176.300 0.050 0.000 0.984 338 D CA 1.469 55.533 54.000 0.107 0.000 0.834 338 D CB 0.129 40.991 40.800 0.103 0.000 0.955 338 D HN 0.502 nan 8.370 nan 0.000 0.465 339 L N 0.410 121.659 121.223 0.043 0.000 2.370 339 L HA 0.401 4.748 4.340 0.012 0.000 0.266 339 L C -0.297 176.613 176.870 0.066 0.000 1.002 339 L CA -0.944 53.839 54.840 -0.095 0.000 0.818 339 L CB 2.686 44.537 42.059 -0.346 0.000 1.325 339 L HN -0.221 nan 8.230 nan 0.000 0.418 340 V N -0.783 119.097 119.914 -0.056 0.000 3.126 340 V HA 0.666 4.794 4.120 0.012 0.000 0.314 340 V C -1.027 175.071 176.094 0.006 0.000 1.138 340 V CA -0.810 61.547 62.300 0.095 0.000 1.034 340 V CB 1.967 33.770 31.823 -0.032 0.000 1.075 340 V HN 0.952 nan 8.190 nan 0.000 0.442 341 N N 0.825 119.646 118.700 0.202 0.000 2.265 341 N HA 0.864 5.612 4.740 0.012 0.000 0.300 341 N C -0.818 174.732 175.510 0.067 0.000 1.148 341 N CA -0.639 52.450 53.050 0.065 0.000 0.772 341 N CB 2.655 41.237 38.487 0.159 0.000 1.434 341 N HN 1.223 nan 8.380 nan 0.000 0.481 342 A N 1.016 123.809 122.820 -0.045 0.000 2.449 342 A HA 0.401 4.729 4.320 0.012 0.000 0.302 342 A C -1.161 176.390 177.584 -0.055 0.000 1.048 342 A CA -0.732 51.305 52.037 -0.000 0.000 0.708 342 A CB 1.034 20.018 19.000 -0.025 0.000 1.274 342 A HN 0.777 nan 8.150 nan 0.000 0.410 343 H N 1.203 120.323 119.070 0.083 0.000 2.629 343 H HA 0.243 4.806 4.556 0.012 0.000 0.357 343 H C 1.370 176.728 175.328 0.051 0.000 1.121 343 H CA 0.914 57.020 56.048 0.096 0.000 1.406 343 H CB 1.733 31.566 29.762 0.117 0.000 1.456 343 H HN 0.615 nan 8.280 nan 0.000 0.579 344 V N 0.684 120.706 119.914 0.180 0.000 3.650 344 V HA -0.021 4.107 4.120 0.012 0.000 0.271 344 V C 2.066 178.115 176.094 -0.075 0.000 1.281 344 V CA 0.396 62.683 62.300 -0.021 0.000 1.120 344 V CB -0.399 31.333 31.823 -0.151 0.000 0.856 344 V HN 0.466 nan 8.190 nan 0.000 0.443 345 V N 2.260 122.208 119.914 0.056 0.000 2.439 345 V HA -0.135 3.992 4.120 0.012 0.000 0.253 345 V C 0.458 176.567 176.094 0.024 0.000 1.074 345 V CA 3.021 65.365 62.300 0.073 0.000 1.076 345 V CB -1.029 30.905 31.823 0.185 0.000 0.664 345 V HN 0.616 nan 8.190 nan 0.000 0.461 346 P HA 0.263 nan 4.420 nan 0.000 0.241 346 P C 0.605 177.901 177.300 -0.006 0.000 1.191 346 P CA 1.218 64.327 63.100 0.015 0.000 0.771 346 P CB -0.329 31.387 31.700 0.026 0.000 0.929 347 G N -0.235 108.548 108.800 -0.029 0.000 2.710 347 G HA2 -0.171 3.796 3.960 0.012 0.000 0.668 347 G HA3 -0.171 3.796 3.960 0.012 0.000 0.668 347 G C 0.897 175.771 174.900 -0.044 0.000 1.320 347 G CA -0.081 44.998 45.100 -0.036 0.000 0.860 347 G HN 0.155 nan 8.290 nan 0.000 0.538 348 S N -0.715 114.964 115.700 -0.035 0.000 2.474 348 S HA 0.121 4.598 4.470 0.012 0.000 0.235 348 S C 2.524 177.070 174.600 -0.091 0.000 0.997 348 S CA 1.651 59.808 58.200 -0.072 0.000 0.949 348 S CB -0.289 62.932 63.200 0.035 0.000 0.766 348 S HN 2.210 nan 8.310 nan 0.000 0.517 349 G N 1.358 110.135 108.800 -0.038 0.000 2.462 349 G HA2 -0.172 3.795 3.960 0.012 0.000 0.220 349 G HA3 -0.172 3.795 3.960 0.012 0.000 0.220 349 G C 1.379 176.247 174.900 -0.053 0.000 1.121 349 G CA 0.779 45.860 45.100 -0.032 0.000 0.758 349 G HN 0.489 nan 8.290 nan 0.000 0.559 350 V N 0.427 120.307 119.914 -0.057 0.000 2.407 350 V HA -0.169 3.958 4.120 0.012 0.000 0.248 350 V C 2.930 178.963 176.094 -0.101 0.000 1.055 350 V CA 2.078 64.345 62.300 -0.055 0.000 1.049 350 V CB -0.145 31.667 31.823 -0.018 0.000 0.662 350 V HN 0.229 nan 8.190 nan 0.000 0.455 351 V N 0.018 119.837 119.914 -0.158 0.000 2.379 351 V HA -0.138 3.989 4.120 0.012 0.000 0.245 351 V C 2.630 178.633 176.094 -0.153 0.000 1.044 351 V CA 1.810 63.998 62.300 -0.187 0.000 1.036 351 V CB -0.803 30.761 31.823 -0.431 0.000 0.664 351 V HN 0.461 nan 8.190 nan 0.000 0.453 352 K N 0.931 121.244 120.400 -0.145 0.000 2.057 352 K HA -0.112 4.215 4.320 0.012 0.000 0.207 352 K C 2.273 178.821 176.600 -0.088 0.000 1.049 352 K CA 1.652 57.905 56.287 -0.057 0.000 0.931 352 K CB -0.963 31.537 32.500 0.000 0.000 0.714 352 K HN 0.532 nan 8.250 nan 0.000 0.440 353 G N 1.678 110.427 108.800 -0.085 0.000 2.421 353 G HA2 -0.203 3.764 3.960 0.012 0.000 0.216 353 G HA3 -0.203 3.764 3.960 0.012 0.000 0.216 353 G C 1.722 176.553 174.900 -0.116 0.000 1.171 353 G CA 0.445 45.496 45.100 -0.081 0.000 0.775 353 G HN 0.126 nan 8.290 nan 0.000 0.543 354 L N 0.892 122.021 121.223 -0.156 0.000 2.046 354 L HA -0.167 4.180 4.340 0.012 0.000 0.208 354 L C 3.231 179.879 176.870 -0.370 0.000 1.077 354 L CA 1.804 56.525 54.840 -0.199 0.000 0.747 354 L CB -0.506 41.407 42.059 -0.244 0.000 0.896 354 L HN 0.493 nan 8.230 nan 0.000 0.432 355 Q N 0.045 119.482 119.800 -0.605 0.000 2.224 355 Q HA -0.218 4.130 4.340 0.012 0.000 0.203 355 Q C 1.623 177.312 176.000 -0.519 0.000 0.970 355 Q CA 1.384 56.553 55.803 -1.057 0.000 0.865 355 Q CB -0.292 28.042 28.738 -0.674 0.000 0.922 355 Q HN 0.527 nan 8.270 nan 0.000 0.445 356 E N 0.431 120.460 120.200 -0.286 0.000 2.204 356 E HA -0.120 4.238 4.350 0.012 0.000 0.195 356 E C 1.812 178.302 176.600 -0.183 0.000 0.990 356 E CA 1.304 57.594 56.400 -0.184 0.000 0.821 356 E CB 0.249 29.879 29.700 -0.116 0.000 0.750 356 E HN 0.276 nan 8.360 nan 0.000 0.477 357 V N -0.290 119.511 119.914 -0.188 0.000 2.575 357 V HA 0.006 4.133 4.120 0.012 0.000 0.242 357 V C 2.196 178.140 176.094 -0.251 0.000 1.045 357 V CA 1.494 63.669 62.300 -0.210 0.000 1.065 357 V CB -0.051 31.638 31.823 -0.223 0.000 0.717 357 V HN 0.320 nan 8.190 nan 0.000 0.467 358 G N -0.142 108.532 108.800 -0.210 0.000 2.403 358 G HA2 -0.115 3.853 3.960 0.012 0.000 0.216 358 G HA3 -0.115 3.853 3.960 0.012 0.000 0.216 358 G C 1.577 176.405 174.900 -0.120 0.000 1.154 358 G CA 0.554 45.615 45.100 -0.064 0.000 0.784 358 G HN 0.405 nan 8.290 nan 0.000 0.538 359 L N 0.715 121.775 121.223 -0.272 0.000 2.027 359 L HA -0.025 4.322 4.340 0.012 0.000 0.206 359 L C 0.117 176.864 176.870 -0.205 0.000 1.074 359 L CA 1.077 55.834 54.840 -0.138 0.000 0.745 359 L CB -1.053 40.924 42.059 -0.136 0.000 0.898 359 L HN 0.160 nan 8.230 nan 0.000 0.433 360 P HA -0.147 nan 4.420 nan 0.000 0.218 360 P C 1.496 178.413 177.300 -0.639 0.000 1.149 360 P CA 1.312 64.216 63.100 -0.325 0.000 0.817 360 P CB 0.115 31.692 31.700 -0.204 0.000 0.785 361 L N -2.092 118.849 121.223 -0.470 0.000 2.611 361 L HA 0.127 4.474 4.340 0.012 0.000 0.229 361 L C 0.128 176.842 176.870 -0.259 0.000 1.137 361 L CA -0.029 54.579 54.840 -0.386 0.000 0.901 361 L CB -0.805 41.144 42.059 -0.184 0.000 1.098 361 L HN 0.204 nan 8.230 nan 0.000 0.456 362 H N -1.158 117.954 119.070 0.070 0.000 2.903 362 H HA -0.108 4.456 4.556 0.012 0.000 0.285 362 H C 0.120 175.559 175.328 0.185 0.000 1.231 362 H CA 0.160 56.273 56.048 0.108 0.000 1.135 362 H CB -1.394 28.403 29.762 0.058 0.000 1.328 362 H HN 0.302 nan 8.280 nan 0.000 0.388 363 R N 0.623 121.290 120.500 0.278 0.000 2.700 363 R HA 0.779 5.127 4.340 0.012 0.000 0.253 363 R C 1.115 177.572 176.300 0.262 0.000 1.091 363 R CA -0.103 56.169 56.100 0.287 0.000 1.104 363 R CB 1.233 31.730 30.300 0.329 0.000 1.202 363 R HN 0.286 nan 8.270 nan 0.000 0.532 364 G N -0.932 107.822 108.800 -0.077 0.000 2.569 364 G HA2 0.575 4.542 3.960 0.012 0.000 0.300 364 G HA3 0.575 4.542 3.960 0.012 0.000 0.300 364 G C -0.993 173.442 174.900 -0.775 0.000 1.269 364 G CA -0.457 44.300 45.100 -0.572 0.000 0.959 364 G HN 0.759 nan 8.290 nan 0.000 0.478 365 C N 0.060 118.703 119.300 -1.094 0.000 2.898 365 C HA 0.877 5.344 4.460 0.012 0.000 0.304 365 C C -0.736 173.854 174.990 -0.667 0.000 1.237 365 C CA -1.073 57.416 59.018 -0.881 0.000 1.529 365 C CB 0.391 27.479 27.740 -1.087 0.000 2.021 365 C HN 0.704 nan 8.230 nan 0.000 0.474 366 L N 2.655 123.567 121.223 -0.518 0.000 2.329 366 L HA 0.621 4.968 4.340 0.012 0.000 0.279 366 L C -0.340 176.334 176.870 -0.327 0.000 1.014 366 L CA -0.637 53.929 54.840 -0.456 0.000 0.814 366 L CB 1.496 43.312 42.059 -0.406 0.000 1.257 366 L HN 0.634 nan 8.230 nan 0.000 0.424 367 L N 3.849 124.878 121.223 -0.323 0.000 2.307 367 L HA 0.462 4.809 4.340 0.012 0.000 0.282 367 L C -0.210 176.682 176.870 0.036 0.000 1.051 367 L CA -0.602 54.158 54.840 -0.133 0.000 0.804 367 L CB 1.845 43.839 42.059 -0.108 0.000 1.197 367 L HN 0.497 nan 8.230 nan 0.000 0.431 368 I N 2.860 123.450 120.570 0.032 0.000 2.311 368 I HA 0.084 4.262 4.170 0.012 0.000 0.297 368 I C 1.105 177.352 176.117 0.216 0.000 1.131 368 I CA 0.171 61.520 61.300 0.082 0.000 1.289 368 I CB 1.165 39.117 38.000 -0.081 0.000 1.446 368 I HN 0.783 nan 8.210 nan 0.000 0.524 369 A N 5.488 128.434 122.820 0.210 0.000 2.030 369 A HA 0.173 4.500 4.320 0.012 0.000 0.215 369 A C 0.734 178.416 177.584 0.164 0.000 1.164 369 A CA 0.786 52.930 52.037 0.180 0.000 0.697 369 A CB 0.159 19.173 19.000 0.024 0.000 0.827 369 A HN 0.670 nan 8.150 nan 0.000 0.457 370 E N -1.490 118.782 120.200 0.119 0.000 2.413 370 E HA 0.622 4.980 4.350 0.012 0.000 0.277 370 E C -1.379 175.258 176.600 0.062 0.000 0.958 370 E CA -0.542 55.898 56.400 0.067 0.000 0.779 370 E CB 1.904 31.626 29.700 0.036 0.000 1.278 370 E HN 0.249 nan 8.360 nan 0.000 0.456 371 M N 0.735 120.351 119.600 0.026 0.000 2.662 371 M HA 0.241 4.729 4.480 0.012 0.000 0.310 371 M C 0.694 176.991 176.300 -0.005 0.000 1.204 371 M CA -0.609 54.705 55.300 0.023 0.000 0.891 371 M CB 2.055 34.670 32.600 0.025 0.000 1.732 371 M HN 0.639 nan 8.290 nan 0.000 0.467 372 S N -1.057 114.635 115.700 -0.013 0.000 2.528 372 S HA 0.068 4.546 4.470 0.012 0.000 0.219 372 S C 0.603 175.157 174.600 -0.076 0.000 0.985 372 S CA -0.154 58.021 58.200 -0.042 0.000 0.914 372 S CB -0.368 62.800 63.200 -0.054 0.000 0.776 372 S HN 0.711 nan 8.310 nan 0.000 0.526 373 S N 1.481 117.141 115.700 -0.067 0.000 2.632 373 S HA 0.455 4.933 4.470 0.012 0.000 0.271 373 S C -0.069 174.491 174.600 -0.067 0.000 1.260 373 S CA -0.658 57.495 58.200 -0.079 0.000 1.010 373 S CB 0.557 63.718 63.200 -0.064 0.000 0.965 373 S HN 0.211 nan 8.310 nan 0.000 0.534 374 T N 1.933 116.447 114.554 -0.067 0.000 2.867 374 T HA 0.465 4.822 4.350 0.012 0.000 0.297 374 T C 1.438 176.107 174.700 -0.051 0.000 0.989 374 T CA 0.855 62.922 62.100 -0.055 0.000 1.159 374 T CB -0.019 68.820 68.868 -0.049 0.000 0.928 374 T HN 1.510 nan 8.240 nan 0.000 0.538 375 G N 2.873 111.643 108.800 -0.050 0.000 2.159 375 G HA2 -0.290 3.678 3.960 0.012 0.000 0.256 375 G HA3 -0.290 3.678 3.960 0.012 0.000 0.256 375 G C 0.447 175.306 174.900 -0.069 0.000 0.977 375 G CA 0.189 45.257 45.100 -0.053 0.000 0.652 375 G HN 1.015 nan 8.290 nan 0.000 0.531 376 S N -0.359 115.297 115.700 -0.073 0.000 2.642 376 S HA 0.197 4.674 4.470 0.012 0.000 0.308 376 S C 1.662 176.183 174.600 -0.130 0.000 1.255 376 S CA 0.479 58.620 58.200 -0.099 0.000 1.057 376 S CB 0.123 63.275 63.200 -0.081 0.000 0.785 376 S HN 0.588 nan 8.310 nan 0.000 0.500 377 L N 3.968 125.072 121.223 -0.199 0.000 2.607 377 L HA 0.265 4.612 4.340 0.012 0.000 0.228 377 L C 1.413 178.017 176.870 -0.443 0.000 1.123 377 L CA 0.012 54.700 54.840 -0.253 0.000 0.890 377 L CB -0.384 41.533 42.059 -0.238 0.000 1.103 377 L HN 0.740 nan 8.230 nan 0.000 0.468 378 A N 1.270 123.820 122.820 -0.449 0.000 3.091 378 A HA 0.433 4.760 4.320 0.012 0.000 0.264 378 A C 0.516 178.033 177.584 -0.111 0.000 1.673 378 A CA -0.079 51.660 52.037 -0.498 0.000 1.362 378 A CB -0.843 17.997 19.000 -0.267 0.000 1.137 378 A HN 0.322 nan 8.150 nan 0.000 0.617 379 T N -3.187 111.331 114.554 -0.061 0.000 2.883 379 T HA 0.758 5.116 4.350 0.012 0.000 0.296 379 T C 0.820 175.558 174.700 0.062 0.000 1.117 379 T CA 0.184 62.288 62.100 0.006 0.000 1.006 379 T CB 1.261 70.114 68.868 -0.025 0.000 1.191 379 T HN 1.974 nan 8.240 nan 0.000 0.508 380 G N 1.719 110.543 108.800 0.039 0.000 2.660 380 G HA2 -0.347 3.620 3.960 0.012 0.000 0.321 380 G HA3 -0.347 3.620 3.960 0.012 0.000 0.321 380 G C 0.568 175.504 174.900 0.059 0.000 1.246 380 G CA 0.915 46.039 45.100 0.039 0.000 1.000 380 G HN 0.826 nan 8.290 nan 0.000 0.550 381 D N -0.674 119.764 120.400 0.064 0.000 2.218 381 D HA -0.028 4.619 4.640 0.012 0.000 0.204 381 D C 1.869 178.218 176.300 0.082 0.000 0.976 381 D CA 1.677 55.711 54.000 0.057 0.000 0.853 381 D CB -0.212 40.616 40.800 0.046 0.000 0.939 381 D HN 0.435 nan 8.370 nan 0.000 0.481 382 Y N 1.643 121.942 120.300 -0.002 0.000 2.145 382 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 382 Y C 2.339 178.240 175.900 0.002 0.000 1.145 382 Y CA 1.751 59.854 58.100 0.005 0.000 1.148 382 Y CB -0.491 37.973 38.460 0.007 0.000 0.981 382 Y HN -0.109 nan 8.280 nan 0.000 0.507 383 T N 0.681 115.379 114.554 0.238 0.000 2.746 383 T HA -0.170 4.187 4.350 0.012 0.000 0.267 383 T C 1.925 176.624 174.700 -0.003 0.000 1.039 383 T CA 1.742 63.909 62.100 0.111 0.000 1.142 383 T CB -0.227 68.675 68.868 0.056 0.000 0.866 383 T HN 0.317 nan 8.240 nan 0.000 0.444 384 R N 0.853 121.353 120.500 0.000 0.000 2.096 384 R HA 0.046 4.393 4.340 0.012 0.000 0.235 384 R C 2.817 179.100 176.300 -0.028 0.000 1.127 384 R CA 1.168 57.255 56.100 -0.022 0.000 0.968 384 R CB -0.439 29.858 30.300 -0.005 0.000 0.861 384 R HN 0.368 nan 8.270 nan 0.000 0.440 385 A N 1.292 124.084 122.820 -0.047 0.000 1.902 385 A HA -0.124 4.203 4.320 0.012 0.000 0.217 385 A C 2.375 179.919 177.584 -0.067 0.000 1.181 385 A CA 1.669 53.661 52.037 -0.074 0.000 0.623 385 A CB -0.595 18.318 19.000 -0.145 0.000 0.818 385 A HN 0.392 nan 8.150 nan 0.000 0.443 386 A N -0.568 122.205 122.820 -0.078 0.000 1.902 386 A HA -0.024 4.303 4.320 0.012 0.000 0.217 386 A C 2.231 179.880 177.584 0.108 0.000 1.181 386 A CA 1.865 53.904 52.037 0.004 0.000 0.623 386 A CB -0.911 18.122 19.000 0.055 0.000 0.818 386 A HN 0.399 nan 8.150 nan 0.000 0.443 387 V N -0.063 119.862 119.914 0.020 0.000 2.358 387 V HA -0.237 3.890 4.120 0.012 0.000 0.246 387 V C 2.640 178.791 176.094 0.096 0.000 1.047 387 V CA 2.230 64.548 62.300 0.029 0.000 1.035 387 V CB -0.800 30.944 31.823 -0.132 0.000 0.658 387 V HN 0.685 nan 8.190 nan 0.000 0.452 388 R N -0.333 120.203 120.500 0.060 0.000 2.081 388 R HA -0.156 4.192 4.340 0.012 0.000 0.235 388 R C 2.324 178.688 176.300 0.106 0.000 1.131 388 R CA 1.849 57.995 56.100 0.076 0.000 0.960 388 R CB -0.240 30.088 30.300 0.046 0.000 0.856 388 R HN 0.409 nan 8.270 nan 0.000 0.436 389 M N -0.106 119.549 119.600 0.093 0.000 2.117 389 M HA -0.116 4.371 4.480 0.012 0.000 0.262 389 M C 2.449 178.860 176.300 0.186 0.000 1.065 389 M CA 1.723 57.108 55.300 0.142 0.000 1.114 389 M CB -0.227 32.391 32.600 0.031 0.000 1.361 389 M HN 0.336 nan 8.290 nan 0.000 0.408 390 A N 0.489 123.347 122.820 0.064 0.000 1.902 390 A HA -0.183 4.145 4.320 0.012 0.000 0.217 390 A C 1.894 179.567 177.584 0.149 0.000 1.181 390 A CA 1.746 53.734 52.037 -0.082 0.000 0.623 390 A CB -0.684 17.973 19.000 -0.572 0.000 0.818 390 A HN 0.553 nan 8.150 nan 0.000 0.443 391 E N -0.341 119.994 120.200 0.224 0.000 2.208 391 E HA -0.138 4.219 4.350 0.012 0.000 0.193 391 E C 1.548 178.272 176.600 0.206 0.000 0.988 391 E CA 1.024 57.646 56.400 0.371 0.000 0.828 391 E CB -0.110 29.793 29.700 0.338 0.000 0.763 391 E HN 0.734 nan 8.360 nan 0.000 0.478 392 E N -0.153 120.130 120.200 0.139 0.000 2.478 392 E HA -0.033 4.324 4.350 0.012 0.000 0.194 392 E C 0.142 176.581 176.600 -0.268 0.000 1.045 392 E CA 0.394 56.773 56.400 -0.036 0.000 0.868 392 E CB 0.230 29.902 29.700 -0.047 0.000 0.885 392 E HN 0.330 nan 8.360 nan 0.000 0.505 393 H N -1.211 117.916 119.070 0.095 0.000 2.651 393 H HA 0.094 4.657 4.556 0.011 0.000 0.241 393 H C 1.111 176.520 175.328 0.135 0.000 1.225 393 H CA -0.063 56.045 56.048 0.101 0.000 0.942 393 H CB 0.574 30.388 29.762 0.087 0.000 1.996 393 H HN 0.026 nan 8.280 nan 0.000 0.600 394 S N -0.103 115.721 115.700 0.208 0.000 2.507 394 S HA -0.195 4.282 4.470 0.012 0.000 0.235 394 S C 1.734 176.456 174.600 0.204 0.000 0.988 394 S CA 0.999 59.324 58.200 0.208 0.000 0.944 394 S CB 0.006 63.285 63.200 0.132 0.000 0.762 394 S HN 0.745 nan 8.310 nan 0.000 0.526 395 E N -0.404 119.920 120.200 0.207 0.000 2.268 395 E HA -0.112 4.246 4.350 0.012 0.000 0.195 395 E C 1.482 178.340 176.600 0.430 0.000 0.995 395 E CA 0.876 57.426 56.400 0.250 0.000 0.836 395 E CB -0.306 29.489 29.700 0.159 0.000 0.763 395 E HN 0.634 nan 8.360 nan 0.000 0.491 396 F N 1.046 121.080 119.950 0.140 0.000 2.581 396 F HA 0.254 4.788 4.527 0.011 0.000 0.278 396 F C 0.331 176.037 175.800 -0.156 0.000 1.000 396 F CA -0.354 57.657 58.000 0.018 0.000 1.230 396 F CB 0.813 39.823 39.000 0.017 0.000 1.008 396 F HN -0.269 nan 8.300 nan 0.000 0.695 397 V N 3.276 123.106 119.914 -0.140 0.000 2.488 397 V HA 0.165 4.293 4.120 0.012 0.000 0.277 397 V C 1.094 177.061 176.094 -0.212 0.000 1.046 397 V CA 0.360 62.461 62.300 -0.333 0.000 0.986 397 V CB 0.917 32.604 31.823 -0.227 0.000 0.989 397 V HN 0.217 nan 8.190 nan 0.000 0.475 398 V N 1.957 121.649 119.914 -0.370 0.000 3.528 398 V HA 0.820 4.947 4.120 0.012 0.000 0.294 398 V C 0.647 176.645 176.094 -0.160 0.000 1.404 398 V CA 0.907 63.078 62.300 -0.216 0.000 1.065 398 V CB -0.111 31.500 31.823 -0.353 0.000 0.904 398 V HN 1.086 nan 8.190 nan 0.000 0.435 399 G N 0.025 108.528 108.800 -0.495 0.000 2.367 399 G HA2 0.415 4.383 3.960 0.012 0.000 0.272 399 G HA3 0.415 4.383 3.960 0.012 0.000 0.272 399 G C -1.761 172.420 174.900 -1.198 0.000 1.271 399 G CA -0.481 44.141 45.100 -0.796 0.000 0.893 399 G HN 0.185 nan 8.290 nan 0.000 0.485 400 F N -0.227 119.540 119.950 -0.304 0.000 2.588 400 F HA 0.707 5.243 4.527 0.015 0.000 0.314 400 F C 0.028 175.769 175.800 -0.098 0.000 1.069 400 F CA -1.075 56.807 58.000 -0.196 0.000 0.931 400 F CB 2.068 40.986 39.000 -0.137 0.000 1.260 400 F HN 0.185 nan 8.300 nan 0.000 0.465 401 I N 2.492 123.143 120.570 0.134 0.000 2.315 401 I HA 0.485 4.662 4.170 0.012 0.000 0.291 401 I C -0.056 176.162 176.117 0.169 0.000 1.006 401 I CA 0.009 61.389 61.300 0.134 0.000 1.265 401 I CB 0.680 38.738 38.000 0.097 0.000 1.387 401 I HN 0.750 nan 8.210 nan 0.000 0.475 402 S N 3.189 118.986 115.700 0.162 0.000 2.611 402 S HA 0.565 5.043 4.470 0.012 0.000 0.268 402 S C 0.261 174.919 174.600 0.096 0.000 1.156 402 S CA -0.265 58.010 58.200 0.125 0.000 0.817 402 S CB 1.412 64.696 63.200 0.141 0.000 1.122 402 S HN 0.628 nan 8.310 nan 0.000 0.466 403 G N -0.219 108.614 108.800 0.055 0.000 2.887 403 G HA2 0.511 4.479 3.960 0.012 0.000 0.211 403 G HA3 0.511 4.479 3.960 0.012 0.000 0.211 403 G C 0.081 174.996 174.900 0.024 0.000 1.152 403 G CA 0.208 45.333 45.100 0.042 0.000 0.769 403 G HN 0.846 nan 8.290 nan 0.000 0.541 404 S N -1.614 114.085 115.700 -0.003 0.000 2.656 404 S HA 0.447 4.924 4.470 0.012 0.000 0.273 404 S C -0.742 173.745 174.600 -0.188 0.000 1.168 404 S CA -0.894 57.268 58.200 -0.064 0.000 0.817 404 S CB 1.905 65.066 63.200 -0.065 0.000 1.146 404 S HN 0.299 nan 8.310 nan 0.000 0.475 405 R N 1.274 121.578 120.500 -0.327 0.000 2.484 405 R HA 0.224 4.571 4.340 0.012 0.000 0.293 405 R C 0.689 176.753 176.300 -0.393 0.000 1.023 405 R CA 0.256 55.931 56.100 -0.709 0.000 1.037 405 R CB 0.055 30.095 30.300 -0.433 0.000 0.951 405 R HN 0.579 nan 8.270 nan 0.000 0.418 406 V N 0.086 119.811 119.914 -0.315 0.000 3.612 406 V HA 0.241 4.368 4.120 0.012 0.000 0.268 406 V C 0.381 176.401 176.094 -0.123 0.000 1.365 406 V CA 0.205 62.387 62.300 -0.197 0.000 1.044 406 V CB 0.872 32.489 31.823 -0.344 0.000 0.820 406 V HN 0.510 nan 8.190 nan 0.000 0.444 407 S N 0.107 115.873 115.700 0.109 0.000 2.532 407 S HA 0.639 5.117 4.470 0.012 0.000 0.301 407 S C 0.436 175.194 174.600 0.263 0.000 1.083 407 S CA -0.676 57.649 58.200 0.208 0.000 1.025 407 S CB 1.748 65.198 63.200 0.417 0.000 1.056 407 S HN 0.205 nan 8.310 nan 0.000 0.494 408 M N 2.422 122.141 119.600 0.199 0.000 2.502 408 M HA 0.209 4.696 4.480 0.012 0.000 0.243 408 M C 0.041 176.447 176.300 0.176 0.000 1.130 408 M CA 0.565 55.957 55.300 0.154 0.000 1.055 408 M CB -0.928 31.729 32.600 0.094 0.000 1.457 408 M HN 0.492 nan 8.290 nan 0.000 0.488 409 K N 2.179 122.729 120.400 0.249 0.000 2.276 409 K HA 0.156 4.484 4.320 0.012 0.000 0.285 409 K C -1.555 175.135 176.600 0.150 0.000 1.062 409 K CA -1.340 55.045 56.287 0.163 0.000 0.918 409 K CB 1.112 33.689 32.500 0.129 0.000 1.055 409 K HN -0.072 nan 8.250 nan 0.000 0.477 410 P HA -0.084 nan 4.420 nan 0.000 0.233 410 P C 0.005 177.338 177.300 0.054 0.000 1.167 410 P CA 0.894 64.056 63.100 0.103 0.000 0.770 410 P CB 0.423 32.170 31.700 0.078 0.000 0.837 411 E N -0.956 119.197 120.200 -0.077 0.000 2.427 411 E HA 0.034 4.391 4.350 0.012 0.000 0.196 411 E C 0.126 176.619 176.600 -0.179 0.000 1.028 411 E CA 0.461 56.760 56.400 -0.168 0.000 0.864 411 E CB -0.476 29.033 29.700 -0.319 0.000 0.813 411 E HN 0.256 nan 8.360 nan 0.000 0.514 412 F N 0.504 120.463 119.950 0.015 0.000 2.404 412 F HA 0.323 4.859 4.527 0.014 0.000 0.339 412 F C 0.367 176.093 175.800 -0.124 0.000 1.105 412 F CA -1.122 56.824 58.000 -0.090 0.000 1.087 412 F CB 0.601 39.581 39.000 -0.033 0.000 1.143 412 F HN -0.211 nan 8.300 nan 0.000 0.491 413 L N 3.624 124.857 121.223 0.016 0.000 2.395 413 L HA 0.364 4.711 4.340 0.012 0.000 0.269 413 L C -0.690 176.077 176.870 -0.172 0.000 1.133 413 L CA -0.459 54.358 54.840 -0.039 0.000 0.812 413 L CB 0.591 42.601 42.059 -0.081 0.000 1.125 413 L HN 0.550 nan 8.230 nan 0.000 0.452 414 H N 2.507 121.672 119.070 0.158 0.000 2.646 414 H HA 0.542 5.105 4.556 0.011 0.000 0.328 414 H C -1.125 174.265 175.328 0.103 0.000 0.998 414 H CA -0.507 55.640 56.048 0.165 0.000 1.225 414 H CB 1.408 31.271 29.762 0.168 0.000 1.457 414 H HN 0.240 nan 8.280 nan 0.000 0.505 415 L N 2.994 124.320 121.223 0.171 0.000 2.322 415 L HA 0.473 4.820 4.340 0.012 0.000 0.281 415 L C -0.069 176.891 176.870 0.149 0.000 1.014 415 L CA -0.216 54.701 54.840 0.128 0.000 0.815 415 L CB 1.941 44.045 42.059 0.076 0.000 1.247 415 L HN 0.634 nan 8.230 nan 0.000 0.421 416 T N 4.526 119.163 114.554 0.138 0.000 2.833 416 T HA 0.524 4.881 4.350 0.012 0.000 0.297 416 T C -2.600 172.168 174.700 0.113 0.000 1.015 416 T CA -1.049 61.125 62.100 0.124 0.000 0.963 416 T CB 1.810 70.748 68.868 0.117 0.000 0.955 416 T HN 0.293 nan 8.240 nan 0.000 0.449 417 P HA 0.504 nan 4.420 nan 0.000 0.000 417 P C 0.420 177.775 177.300 0.092 0.000 0.000 417 P CA -0.235 62.921 63.100 0.093 0.000 0.000 417 P CB 0.611 32.355 31.700 0.074 0.000 0.000 418 G N -1.730 107.138 108.800 0.112 0.000 2.326 418 G HA2 -0.077 3.890 3.960 0.012 0.000 0.286 418 G HA3 -0.077 3.890 3.960 0.012 0.000 0.286 418 G C -0.535 174.555 174.900 0.317 0.000 1.096 418 G CA -0.195 44.972 45.100 0.111 0.000 1.003 418 G HN 0.467 nan 8.290 nan 0.000 0.503 419 V N 1.081 121.221 119.914 0.377 0.000 2.588 419 V HA 0.833 4.961 4.120 0.012 0.000 0.304 419 V C 0.148 176.319 176.094 0.127 0.000 1.042 419 V CA -0.010 62.450 62.300 0.266 0.000 0.877 419 V CB 1.830 33.749 31.823 0.159 0.000 0.996 419 V HN 0.955 nan 8.190 nan 0.000 0.425 420 Q N 3.668 123.540 119.800 0.120 0.000 2.482 420 Q HA 0.587 4.934 4.340 0.012 0.000 0.286 420 Q C -0.399 175.702 176.000 0.169 0.000 1.007 420 Q CA -0.958 54.891 55.803 0.078 0.000 0.801 420 Q CB 2.008 30.514 28.738 -0.386 0.000 1.455 420 Q HN 0.371 nan 8.270 nan 0.000 0.398 421 L N -0.342 120.967 121.223 0.144 0.000 2.083 421 L HA -0.010 4.338 4.340 0.012 0.000 0.209 421 L C 0.590 177.460 176.870 0.001 0.000 1.083 421 L CA 1.126 55.953 54.840 -0.021 0.000 0.752 421 L CB -0.176 41.774 42.059 -0.182 0.000 0.899 421 L HN 0.633 nan 8.230 nan 0.000 0.433 422 E N 0.322 120.523 120.200 0.001 0.000 2.248 422 E HA 0.403 4.761 4.350 0.012 0.000 0.272 422 E C -0.258 176.367 176.600 0.042 0.000 1.008 422 E CA -0.365 56.042 56.400 0.010 0.000 0.856 422 E CB 1.450 31.149 29.700 -0.002 0.000 1.120 422 E HN 0.071 nan 8.360 nan 0.000 0.397 423 A N 1.133 123.985 122.820 0.053 0.000 2.531 423 A HA 0.481 4.809 4.320 0.012 0.000 0.236 423 A C 0.708 178.353 177.584 0.101 0.000 1.062 423 A CA 1.072 53.157 52.037 0.080 0.000 0.760 423 A CB -0.029 19.005 19.000 0.055 0.000 0.995 423 A HN 0.685 nan 8.150 nan 0.000 0.501 424 G N -0.267 108.626 108.800 0.155 0.000 2.350 424 G HA2 0.614 4.582 3.960 0.012 0.000 0.276 424 G HA3 0.614 4.582 3.960 0.012 0.000 0.276 424 G C -0.265 174.791 174.900 0.261 0.000 1.313 424 G CA 0.126 45.333 45.100 0.178 0.000 0.903 424 G HN 2.230 nan 8.290 nan 0.000 0.490 425 G N -0.999 107.957 108.800 0.260 0.000 2.561 425 G HA2 0.736 4.704 3.960 0.012 0.000 0.310 425 G HA3 0.736 4.704 3.960 0.012 0.000 0.310 425 G C -1.536 173.463 174.900 0.166 0.000 1.292 425 G CA 0.900 46.068 45.100 0.113 0.000 0.811 425 G HN 1.393 nan 8.290 nan 0.000 0.482 426 D N -1.926 118.498 120.400 0.039 0.000 2.650 426 D HA 0.325 4.973 4.640 0.012 0.000 0.255 426 D C 0.021 176.330 176.300 0.015 0.000 1.135 426 D CA -0.830 53.205 54.000 0.059 0.000 1.099 426 D CB 0.691 41.530 40.800 0.065 0.000 1.273 426 D HN 0.138 nan 8.370 nan 0.000 0.628 427 N N -0.922 117.786 118.700 0.013 0.000 2.314 427 N HA 0.154 4.901 4.740 0.012 0.000 0.200 427 N C -0.007 175.497 175.510 -0.009 0.000 1.135 427 N CA 0.185 53.236 53.050 0.002 0.000 0.835 427 N CB 0.518 39.008 38.487 0.006 0.000 0.989 427 N HN 0.364 nan 8.380 nan 0.000 0.478 428 L N -0.751 120.462 121.223 -0.017 0.000 3.291 428 L HA 0.308 4.656 4.340 0.012 0.000 0.307 428 L C 0.894 177.740 176.870 -0.040 0.000 1.303 428 L CA -0.278 54.548 54.840 -0.024 0.000 0.949 428 L CB 0.576 42.623 42.059 -0.020 0.000 1.375 428 L HN 0.079 nan 8.230 nan 0.000 0.596 429 G N 0.015 108.786 108.800 -0.048 0.000 2.176 429 G HA2 -0.331 3.636 3.960 0.012 0.000 0.253 429 G HA3 -0.331 3.636 3.960 0.012 0.000 0.253 429 G C 0.224 175.062 174.900 -0.104 0.000 0.979 429 G CA 0.218 45.280 45.100 -0.064 0.000 0.641 429 G HN 0.406 nan 8.290 nan 0.000 0.530 430 Q N 0.872 120.588 119.800 -0.140 0.000 2.352 430 Q HA 0.609 4.956 4.340 0.012 0.000 0.260 430 Q C 0.258 176.044 176.000 -0.357 0.000 0.976 430 Q CA 0.482 56.124 55.803 -0.269 0.000 0.881 430 Q CB 0.367 28.905 28.738 -0.333 0.000 1.235 430 Q HN 0.585 nan 8.270 nan 0.000 0.419 431 Q N 2.484 122.035 119.800 -0.415 0.000 2.375 431 Q HA 0.437 4.784 4.340 0.012 0.000 0.271 431 Q C -1.374 174.370 176.000 -0.427 0.000 1.074 431 Q CA -0.743 54.861 55.803 -0.331 0.000 0.808 431 Q CB 1.773 30.425 28.738 -0.143 0.000 1.327 431 Q HN 0.579 nan 8.270 nan 0.000 0.441 432 Y N 0.739 121.052 120.300 0.021 0.000 2.409 432 Y HA 0.451 5.010 4.550 0.014 0.000 0.339 432 Y C -0.242 175.680 175.900 0.036 0.000 1.033 432 Y CA -0.739 57.380 58.100 0.032 0.000 1.094 432 Y CB 1.775 40.259 38.460 0.039 0.000 1.210 432 Y HN 0.611 nan 8.280 nan 0.000 0.456 433 N N -0.595 118.243 118.700 0.229 0.000 2.380 433 N HA 0.555 5.303 4.740 0.012 0.000 0.290 433 N C -1.219 174.386 175.510 0.159 0.000 1.236 433 N CA -0.980 52.161 53.050 0.151 0.000 0.780 433 N CB 1.612 40.159 38.487 0.101 0.000 1.438 433 N HN 0.569 nan 8.380 nan 0.000 0.491 434 S N -0.062 115.709 115.700 0.118 0.000 2.632 434 S HA 0.361 4.838 4.470 0.012 0.000 0.267 434 S C -1.881 172.792 174.600 0.122 0.000 1.276 434 S CA -0.910 57.358 58.200 0.113 0.000 0.998 434 S CB 1.559 64.801 63.200 0.070 0.000 0.953 434 S HN 0.304 nan 8.310 nan 0.000 0.547 435 P HA -0.153 nan 4.420 nan 0.000 0.215 435 P C 1.673 179.035 177.300 0.104 0.000 1.153 435 P CA 1.277 64.463 63.100 0.144 0.000 0.853 435 P CB 0.009 31.808 31.700 0.165 0.000 0.788 436 Q N -0.354 119.491 119.800 0.074 0.000 2.084 436 Q HA -0.252 4.096 4.340 0.012 0.000 0.202 436 Q C 2.208 178.237 176.000 0.048 0.000 0.978 436 Q CA 1.598 57.433 55.803 0.053 0.000 0.844 436 Q CB -0.272 28.486 28.738 0.033 0.000 0.898 436 Q HN 0.072 nan 8.270 nan 0.000 0.426 437 E N -0.198 120.034 120.200 0.052 0.000 2.031 437 E HA -0.173 4.184 4.350 0.012 0.000 0.193 437 E C 1.865 178.494 176.600 0.049 0.000 0.994 437 E CA 1.970 58.397 56.400 0.045 0.000 0.800 437 E CB -0.216 29.513 29.700 0.049 0.000 0.752 437 E HN 0.346 nan 8.360 nan 0.000 0.447 438 V N -1.260 118.695 119.914 0.069 0.000 2.535 438 V HA -0.033 4.095 4.120 0.012 0.000 0.246 438 V C 2.117 178.254 176.094 0.073 0.000 1.045 438 V CA 1.067 63.409 62.300 0.070 0.000 1.058 438 V CB -0.346 31.531 31.823 0.089 0.000 0.689 438 V HN 0.173 nan 8.190 nan 0.000 0.461 439 I N 1.932 122.556 120.570 0.090 0.000 2.339 439 I HA 0.146 4.323 4.170 0.012 0.000 0.245 439 I C 2.692 178.848 176.117 0.066 0.000 1.096 439 I CA 1.713 63.075 61.300 0.104 0.000 1.408 439 I CB -1.846 36.239 38.000 0.141 0.000 1.092 439 I HN 0.406 nan 8.210 nan 0.000 0.423 440 G N 1.157 109.985 108.800 0.046 0.000 2.425 440 G HA2 -0.143 3.825 3.960 0.012 0.000 0.213 440 G HA3 -0.143 3.825 3.960 0.012 0.000 0.213 440 G C 1.686 176.588 174.900 0.003 0.000 1.201 440 G CA 0.317 45.425 45.100 0.014 0.000 0.799 440 G HN 0.172 nan 8.290 nan 0.000 0.534 441 K N 0.341 120.747 120.400 0.009 0.000 2.137 441 K HA 0.147 4.475 4.320 0.012 0.000 0.202 441 K C 2.352 178.950 176.600 -0.004 0.000 1.052 441 K CA 0.463 56.750 56.287 0.001 0.000 0.961 441 K CB -0.089 32.414 32.500 0.005 0.000 0.741 441 K HN 0.212 nan 8.250 nan 0.000 0.452 442 R N -0.457 120.044 120.500 0.002 0.000 2.312 442 R HA 0.111 4.458 4.340 0.012 0.000 0.205 442 R C 0.666 176.946 176.300 -0.033 0.000 0.904 442 R CA 0.547 56.639 56.100 -0.013 0.000 1.052 442 R CB 0.452 30.751 30.300 -0.002 0.000 1.014 442 R HN 0.319 nan 8.270 nan 0.000 0.503 443 G N 1.204 109.997 108.800 -0.012 0.000 2.153 443 G HA2 -0.291 3.676 3.960 0.012 0.000 0.252 443 G HA3 -0.291 3.676 3.960 0.012 0.000 0.252 443 G C 0.097 174.992 174.900 -0.008 0.000 0.994 443 G CA 0.369 45.460 45.100 -0.016 0.000 0.698 443 G HN 0.307 nan 8.290 nan 0.000 0.521 444 S N -0.293 115.425 115.700 0.030 0.000 2.608 444 S HA 0.410 4.887 4.470 0.012 0.000 0.261 444 S C 1.047 175.767 174.600 0.200 0.000 1.314 444 S CA 0.061 58.326 58.200 0.109 0.000 0.992 444 S CB 0.917 64.190 63.200 0.122 0.000 0.935 444 S HN 0.280 nan 8.310 nan 0.000 0.564 445 D N -0.073 120.484 120.400 0.262 0.000 2.338 445 D HA 0.278 4.926 4.640 0.012 0.000 0.224 445 D C 0.170 176.594 176.300 0.207 0.000 0.967 445 D CA 0.853 55.034 54.000 0.302 0.000 0.896 445 D CB 0.326 41.294 40.800 0.280 0.000 1.028 445 D HN 0.306 nan 8.370 nan 0.000 0.493 446 I N 1.627 122.282 120.570 0.142 0.000 2.582 446 I HA 0.268 4.445 4.170 0.012 0.000 0.292 446 I C -0.459 175.731 176.117 0.122 0.000 1.066 446 I CA -1.034 60.324 61.300 0.097 0.000 1.053 446 I CB 2.854 40.873 38.000 0.031 0.000 1.241 446 I HN -0.165 nan 8.210 nan 0.000 0.421 447 I N 4.030 124.675 120.570 0.125 0.000 2.385 447 I HA 0.580 4.757 4.170 0.012 0.000 0.294 447 I C -0.809 175.358 176.117 0.084 0.000 0.988 447 I CA -0.451 60.919 61.300 0.117 0.000 1.265 447 I CB 1.351 39.435 38.000 0.141 0.000 1.388 447 I HN 0.380 nan 8.210 nan 0.000 0.480 448 I N 6.372 126.988 120.570 0.078 0.000 2.339 448 I HA 0.440 4.617 4.170 0.012 0.000 0.290 448 I C -0.681 175.434 176.117 -0.003 0.000 0.994 448 I CA -0.785 60.546 61.300 0.051 0.000 1.191 448 I CB 1.789 39.842 38.000 0.088 0.000 1.343 448 I HN 0.383 nan 8.210 nan 0.000 0.458 449 V N 5.628 125.493 119.914 -0.082 0.000 2.525 449 V HA 0.529 4.657 4.120 0.012 0.000 0.299 449 V C 0.520 176.516 176.094 -0.165 0.000 1.034 449 V CA -0.327 61.852 62.300 -0.203 0.000 0.863 449 V CB 1.380 32.900 31.823 -0.505 0.000 0.999 449 V HN 0.950 nan 8.190 nan 0.000 0.423 450 G N 3.201 111.931 108.800 -0.118 0.000 2.534 450 G HA2 0.093 4.061 3.960 0.012 0.000 0.224 450 G HA3 0.093 4.061 3.960 0.012 0.000 0.224 450 G C 1.115 175.942 174.900 -0.122 0.000 1.822 450 G CA -0.099 44.943 45.100 -0.096 0.000 0.805 450 G HN 0.542 nan 8.290 nan 0.000 0.649 451 R N 0.393 120.840 120.500 -0.089 0.000 2.127 451 R HA -0.040 4.308 4.340 0.012 0.000 0.238 451 R C 2.666 178.893 176.300 -0.122 0.000 1.134 451 R CA 1.094 57.143 56.100 -0.085 0.000 0.975 451 R CB -0.489 29.788 30.300 -0.038 0.000 0.865 451 R HN 0.389 nan 8.270 nan 0.000 0.447 452 G N 0.744 109.421 108.800 -0.206 0.000 2.450 452 G HA2 -0.231 3.737 3.960 0.012 0.000 0.220 452 G HA3 -0.231 3.737 3.960 0.012 0.000 0.220 452 G C 1.351 176.209 174.900 -0.070 0.000 1.130 452 G CA 0.780 45.773 45.100 -0.178 0.000 0.760 452 G HN 0.209 nan 8.290 nan 0.000 0.557 453 I N 0.170 120.644 120.570 -0.161 0.000 2.512 453 I HA 0.070 4.248 4.170 0.012 0.000 0.247 453 I C 2.323 178.412 176.117 -0.046 0.000 1.094 453 I CA 0.096 61.356 61.300 -0.066 0.000 1.427 453 I CB -0.003 37.933 38.000 -0.106 0.000 1.149 453 I HN -0.018 nan 8.210 nan 0.000 0.438 454 I N 0.432 120.960 120.570 -0.070 0.000 2.394 454 I HA -0.170 4.007 4.170 0.012 0.000 0.251 454 I C 2.215 178.308 176.117 -0.040 0.000 1.136 454 I CA 1.443 62.710 61.300 -0.055 0.000 1.425 454 I CB -1.070 36.890 38.000 -0.067 0.000 1.079 454 I HN 0.125 nan 8.210 nan 0.000 0.425 455 S N 0.676 116.352 115.700 -0.039 0.000 2.603 455 S HA 0.237 4.715 4.470 0.012 0.000 0.220 455 S C 1.116 175.707 174.600 -0.015 0.000 0.967 455 S CA -0.039 58.145 58.200 -0.027 0.000 0.920 455 S CB -0.167 63.016 63.200 -0.029 0.000 0.773 455 S HN 0.418 nan 8.310 nan 0.000 0.529 456 A N 1.088 123.904 122.820 -0.008 0.000 2.386 456 A HA 0.697 5.024 4.320 0.012 0.000 0.248 456 A C 1.533 179.115 177.584 -0.002 0.000 1.082 456 A CA 0.190 52.230 52.037 0.004 0.000 0.789 456 A CB 0.024 19.037 19.000 0.023 0.000 1.025 456 A HN 0.319 nan 8.150 nan 0.000 0.490 457 A N 0.815 123.634 122.820 -0.001 0.000 1.877 457 A HA -0.051 4.276 4.320 0.012 0.000 0.216 457 A C 1.026 178.608 177.584 -0.003 0.000 1.186 457 A CA 1.966 54.001 52.037 -0.003 0.000 0.620 457 A CB -0.299 18.699 19.000 -0.003 0.000 0.822 457 A HN 0.788 nan 8.150 nan 0.000 0.443 458 D N -1.503 118.897 120.400 -0.000 0.000 2.473 458 D HA 0.438 5.085 4.640 0.012 0.000 0.226 458 D C 0.841 177.143 176.300 0.004 0.000 1.089 458 D CA -0.411 53.589 54.000 -0.000 0.000 0.883 458 D CB 0.752 41.552 40.800 0.000 0.000 1.029 458 D HN 0.027 nan 8.370 nan 0.000 0.517 459 R N 2.245 122.743 120.500 -0.003 0.000 2.115 459 R HA 0.093 4.441 4.340 0.012 0.000 0.230 459 R C 1.911 178.210 176.300 -0.002 0.000 1.111 459 R CA 0.787 56.885 56.100 -0.004 0.000 0.976 459 R CB -0.154 30.134 30.300 -0.020 0.000 0.870 459 R HN 0.472 nan 8.270 nan 0.000 0.445 460 L N 0.012 121.231 121.223 -0.007 0.000 1.994 460 L HA -0.160 4.187 4.340 0.012 0.000 0.208 460 L C 2.472 179.345 176.870 0.004 0.000 1.071 460 L CA 1.665 56.499 54.840 -0.009 0.000 0.745 460 L CB -0.505 41.547 42.059 -0.012 0.000 0.892 460 L HN 0.294 nan 8.230 nan 0.000 0.431 461 E N 0.439 120.643 120.200 0.007 0.000 2.110 461 E HA -0.237 4.120 4.350 0.012 0.000 0.193 461 E C 2.196 178.811 176.600 0.026 0.000 0.988 461 E CA 1.158 57.564 56.400 0.010 0.000 0.804 461 E CB 0.032 29.734 29.700 0.003 0.000 0.745 461 E HN 0.443 nan 8.360 nan 0.000 0.458 462 A N 1.378 124.226 122.820 0.046 0.000 1.877 462 A HA -0.111 4.217 4.320 0.012 0.000 0.216 462 A C 2.446 180.141 177.584 0.186 0.000 1.186 462 A CA 1.904 54.006 52.037 0.109 0.000 0.620 462 A CB -0.897 18.180 19.000 0.129 0.000 0.822 462 A HN 0.423 nan 8.150 nan 0.000 0.443 463 A N -0.552 122.337 122.820 0.114 0.000 1.908 463 A HA -0.176 4.151 4.320 0.012 0.000 0.218 463 A C 1.955 179.600 177.584 0.102 0.000 1.181 463 A CA 1.760 53.859 52.037 0.103 0.000 0.627 463 A CB -0.454 18.556 19.000 0.016 0.000 0.818 463 A HN 0.487 nan 8.150 nan 0.000 0.445 464 E N -0.624 119.610 120.200 0.056 0.000 2.077 464 E HA -0.167 4.191 4.350 0.012 0.000 0.193 464 E C 2.100 178.724 176.600 0.041 0.000 0.989 464 E CA 1.080 57.503 56.400 0.037 0.000 0.800 464 E CB -0.373 29.335 29.700 0.014 0.000 0.746 464 E HN 0.522 nan 8.360 nan 0.000 0.452 465 M N -0.337 119.274 119.600 0.017 0.000 2.086 465 M HA -0.168 4.320 4.480 0.012 0.000 0.261 465 M C 2.230 178.474 176.300 -0.093 0.000 1.067 465 M CA 1.430 56.690 55.300 -0.068 0.000 1.116 465 M CB -1.187 31.316 32.600 -0.162 0.000 1.348 465 M HN 0.142 nan 8.290 nan 0.000 0.407 466 Y N -0.152 120.163 120.300 0.024 0.000 2.200 466 Y HA -0.162 4.396 4.550 0.012 0.000 0.290 466 Y C 2.731 178.674 175.900 0.072 0.000 1.137 466 Y CA 1.715 59.838 58.100 0.039 0.000 1.163 466 Y CB -0.597 37.876 38.460 0.022 0.000 0.988 466 Y HN 0.234 nan 8.280 nan 0.000 0.518 467 R N 0.893 121.514 120.500 0.203 0.000 2.083 467 R HA -0.195 4.153 4.340 0.012 0.000 0.237 467 R C 1.974 178.397 176.300 0.205 0.000 1.137 467 R CA 1.915 58.118 56.100 0.172 0.000 0.951 467 R CB -0.142 30.211 30.300 0.089 0.000 0.851 467 R HN 0.258 nan 8.270 nan 0.000 0.434 468 K N -0.126 120.360 120.400 0.145 0.000 2.097 468 K HA -0.068 4.259 4.320 0.012 0.000 0.205 468 K C 2.123 178.831 176.600 0.180 0.000 1.050 468 K CA 1.241 57.627 56.287 0.165 0.000 0.938 468 K CB -0.123 32.431 32.500 0.089 0.000 0.718 468 K HN 0.240 nan 8.250 nan 0.000 0.442 469 A N 1.688 124.578 122.820 0.117 0.000 1.865 469 A HA -0.168 4.159 4.320 0.012 0.000 0.217 469 A C 2.415 180.097 177.584 0.164 0.000 1.191 469 A CA 2.052 54.147 52.037 0.098 0.000 0.623 469 A CB -0.899 18.113 19.000 0.020 0.000 0.826 469 A HN 0.333 nan 8.150 nan 0.000 0.444 470 A N -1.779 121.174 122.820 0.221 0.000 1.933 470 A HA -0.180 4.148 4.320 0.012 0.000 0.218 470 A C 2.139 179.917 177.584 0.323 0.000 1.175 470 A CA 1.355 53.546 52.037 0.256 0.000 0.628 470 A CB -0.835 18.327 19.000 0.269 0.000 0.814 470 A HN 0.851 nan 8.150 nan 0.000 0.444 471 W N 0.633 122.042 121.300 0.183 0.000 2.407 471 W HA -0.146 4.522 4.660 0.013 0.000 0.305 471 W C 1.949 178.608 176.519 0.233 0.000 1.196 471 W CA 1.951 59.444 57.345 0.246 0.000 1.311 471 W CB -0.052 29.523 29.460 0.191 0.000 1.135 471 W HN 0.497 nan 8.180 nan 0.000 0.514 472 E N 0.932 121.264 120.200 0.219 0.000 2.106 472 E HA -0.144 4.213 4.350 0.012 0.000 0.192 472 E C 2.141 178.728 176.600 -0.021 0.000 0.984 472 E CA 2.125 58.565 56.400 0.066 0.000 0.806 472 E CB -0.633 29.123 29.700 0.094 0.000 0.750 472 E HN 0.123 nan 8.360 nan 0.000 0.458 473 A N -0.157 122.684 122.820 0.036 0.000 1.902 473 A HA -0.176 4.151 4.320 0.012 0.000 0.217 473 A C 2.217 179.779 177.584 -0.037 0.000 1.181 473 A CA 1.589 53.634 52.037 0.014 0.000 0.623 473 A CB -1.066 17.974 19.000 0.066 0.000 0.818 473 A HN 0.565 nan 8.150 nan 0.000 0.443 474 Y N 0.671 120.867 120.300 -0.173 0.000 2.145 474 Y HA -0.172 4.385 4.550 0.012 0.000 0.286 474 Y C 1.856 177.512 175.900 -0.407 0.000 1.145 474 Y CA 1.838 59.748 58.100 -0.315 0.000 1.148 474 Y CB -0.535 37.663 38.460 -0.437 0.000 0.981 474 Y HN 0.189 nan 8.280 nan 0.000 0.507 475 L N -0.551 120.203 121.223 -0.782 0.000 2.079 475 L HA -0.242 4.105 4.340 0.012 0.000 0.210 475 L C 2.553 179.144 176.870 -0.464 0.000 1.081 475 L CA 1.616 56.000 54.840 -0.760 0.000 0.752 475 L CB -0.702 41.091 42.059 -0.445 0.000 0.896 475 L HN 0.204 nan 8.230 nan 0.000 0.433 476 S N -0.799 114.719 115.700 -0.303 0.000 2.387 476 S HA -0.141 4.336 4.470 0.012 0.000 0.226 476 S C 2.050 176.535 174.600 -0.191 0.000 1.026 476 S CA 0.911 58.998 58.200 -0.188 0.000 0.972 476 S CB -0.135 62.997 63.200 -0.112 0.000 0.814 476 S HN 0.352 nan 8.310 nan 0.000 0.477 477 R N 0.448 120.813 120.500 -0.225 0.000 2.148 477 R HA 0.069 4.416 4.340 0.012 0.000 0.223 477 R C 2.057 178.222 176.300 -0.226 0.000 1.088 477 R CA 0.743 56.735 56.100 -0.180 0.000 0.985 477 R CB -0.199 30.019 30.300 -0.136 0.000 0.880 477 R HN 0.286 nan 8.270 nan 0.000 0.451 478 L N 0.525 121.529 121.223 -0.365 0.000 2.179 478 L HA 0.235 4.582 4.340 0.012 0.000 0.208 478 L C 0.877 177.596 176.870 -0.252 0.000 1.096 478 L CA 1.521 56.133 54.840 -0.380 0.000 0.779 478 L CB -0.550 41.106 42.059 -0.672 0.000 0.922 478 L HN 0.386 nan 8.230 nan 0.000 0.443 479 G N 0.000 108.660 108.800 -0.233 0.000 5.446 479 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 479 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 479 G CA 0.000 45.006 45.100 -0.156 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925