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 1l2j_1_B DATA FIRST_RESID 255 DATA SEQUENCE MRELLLDALS PEQLVLTLLE AEPPHVXXXX XXXXXXXXXM MMSLTKLADK DATA SEQUENCE ELVHMISWAK KIPGFVELSL FDQVRLLESC WMEVLMMGLM WRSIDHPGKL DATA SEQUENCE IFAPDLVLDR DEGKCVEGIL EIFDMLLATT SRFRELKLQH KEYLCVKAMI DATA SEQUENCE LLNSSMXXLV TATQDADSSR KLAHLLNAVT DALVWVIAKS GISSQQQSMR DATA SEQUENCE LANLLMLLSH VRHASNKGME HLLNMXXXXX VPVYDLLLEM LNA 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 255 M HA 0.000 nan 4.480 nan 0.000 0.227 255 M C 0.000 176.280 176.300 -0.034 0.000 1.140 255 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 255 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 256 R N 0.883 121.361 120.500 -0.037 0.000 2.189 256 R HA 0.209 4.549 4.340 0.000 0.000 0.203 256 R C 2.150 178.417 176.300 -0.055 0.000 1.012 256 R CA 1.891 57.962 56.100 -0.049 0.000 1.015 256 R CB 0.165 30.436 30.300 -0.049 0.000 0.938 256 R HN 0.731 nan 8.270 nan 0.000 0.472 257 E N 0.638 120.810 120.200 -0.046 0.000 2.072 257 E HA -0.101 4.249 4.350 0.000 0.000 0.191 257 E C 2.211 178.782 176.600 -0.048 0.000 0.985 257 E CA 1.356 57.728 56.400 -0.046 0.000 0.801 257 E CB -1.304 28.374 29.700 -0.036 0.000 0.750 257 E HN 0.357 nan 8.360 nan 0.000 0.452 258 L N -0.205 120.993 121.223 -0.043 0.000 2.131 258 L HA 0.276 4.616 4.340 0.000 0.000 0.210 258 L C 2.928 179.768 176.870 -0.050 0.000 1.092 258 L CA 2.316 57.131 54.840 -0.042 0.000 0.759 258 L CB -1.283 40.755 42.059 -0.034 0.000 0.903 258 L HN 0.511 nan 8.230 nan 0.000 0.435 259 L N -1.174 120.016 121.223 -0.055 0.000 2.056 259 L HA -0.082 4.258 4.340 0.000 0.000 0.207 259 L C 2.421 179.245 176.870 -0.077 0.000 1.078 259 L CA 1.569 56.370 54.840 -0.063 0.000 0.749 259 L CB -0.379 41.640 42.059 -0.067 0.000 0.901 259 L HN 0.427 nan 8.230 nan 0.000 0.433 260 L N -0.614 120.558 121.223 -0.084 0.000 2.046 260 L HA -0.219 4.121 4.340 0.000 0.000 0.208 260 L C 2.205 179.025 176.870 -0.084 0.000 1.077 260 L CA 1.519 56.303 54.840 -0.092 0.000 0.747 260 L CB -0.701 41.305 42.059 -0.090 0.000 0.896 260 L HN 0.354 nan 8.230 nan 0.000 0.432 261 D N -0.043 120.313 120.400 -0.074 0.000 2.144 261 D HA -0.123 4.517 4.640 0.000 0.000 0.200 261 D C 2.160 178.410 176.300 -0.083 0.000 0.978 261 D CA 1.365 55.319 54.000 -0.075 0.000 0.833 261 D CB 0.023 40.787 40.800 -0.061 0.000 0.961 261 D HN 0.309 nan 8.370 nan 0.000 0.470 262 A N 0.560 123.336 122.820 -0.073 0.000 2.070 262 A HA -0.059 4.261 4.320 0.000 0.000 0.220 262 A C 2.154 179.686 177.584 -0.086 0.000 1.159 262 A CA 0.678 52.671 52.037 -0.073 0.000 0.656 262 A CB -0.509 18.454 19.000 -0.061 0.000 0.800 262 A HN 0.202 nan 8.150 nan 0.000 0.453 263 L N 0.740 121.909 121.223 -0.089 0.000 2.592 263 L HA 0.060 4.400 4.340 0.000 0.000 0.227 263 L C 1.071 177.869 176.870 -0.120 0.000 1.127 263 L CA 0.026 54.811 54.840 -0.092 0.000 0.884 263 L CB -0.081 41.934 42.059 -0.074 0.000 1.065 263 L HN 0.458 nan 8.230 nan 0.000 0.457 264 S N -1.194 114.418 115.700 -0.146 0.000 2.584 264 S HA 0.175 4.645 4.470 0.000 0.000 0.270 264 S C -1.729 172.691 174.600 -0.300 0.000 1.346 264 S CA -1.127 56.949 58.200 -0.206 0.000 1.018 264 S CB 0.841 63.919 63.200 -0.203 0.000 0.899 264 S HN -0.127 nan 8.310 nan 0.000 0.542 265 P HA -0.245 nan 4.420 nan 0.000 0.213 265 P C 1.826 178.680 177.300 -0.744 0.000 1.176 265 P CA 1.771 64.468 63.100 -0.672 0.000 0.919 265 P CB -0.087 30.861 31.700 -1.255 0.000 0.791 266 E N 0.047 119.637 120.200 -1.017 0.000 2.070 266 E HA -0.279 4.072 4.350 0.000 0.000 0.197 266 E C 2.109 178.567 176.600 -0.238 0.000 1.004 266 E CA 1.558 57.606 56.400 -0.586 0.000 0.805 266 E CB -1.247 28.227 29.700 -0.377 0.000 0.744 266 E HN 0.202 nan 8.360 nan 0.000 0.451 267 Q N 0.527 120.197 119.800 -0.217 0.000 2.084 267 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 267 Q C 2.222 178.161 176.000 -0.101 0.000 0.978 267 Q CA 1.000 56.730 55.803 -0.123 0.000 0.844 267 Q CB -0.430 28.240 28.738 -0.114 0.000 0.898 267 Q HN 0.315 nan 8.270 nan 0.000 0.426 268 L N -0.880 120.266 121.223 -0.129 0.000 1.994 268 L HA -0.131 4.210 4.340 0.000 0.000 0.208 268 L C 2.082 178.917 176.870 -0.058 0.000 1.071 268 L CA 1.394 56.178 54.840 -0.094 0.000 0.745 268 L CB -0.675 41.321 42.059 -0.104 0.000 0.892 268 L HN 0.100 nan 8.230 nan 0.000 0.431 269 V N -0.558 119.328 119.914 -0.046 0.000 2.392 269 V HA -0.284 3.836 4.120 0.000 0.000 0.249 269 V C 2.423 178.538 176.094 0.035 0.000 1.059 269 V CA 1.737 64.054 62.300 0.027 0.000 1.051 269 V CB -0.717 31.192 31.823 0.143 0.000 0.658 269 V HN 0.472 nan 8.190 nan 0.000 0.455 270 L N 0.079 121.315 121.223 0.022 0.000 2.027 270 L HA -0.115 4.225 4.340 0.000 0.000 0.206 270 L C 2.511 179.393 176.870 0.020 0.000 1.074 270 L CA 2.452 57.312 54.840 0.034 0.000 0.745 270 L CB -0.957 41.115 42.059 0.022 0.000 0.898 270 L HN 0.349 nan 8.230 nan 0.000 0.433 271 T N 0.141 114.691 114.554 -0.007 0.000 2.684 271 T HA -0.220 4.130 4.350 0.000 0.000 0.267 271 T C 1.960 176.661 174.700 0.001 0.000 1.036 271 T CA 2.028 64.119 62.100 -0.014 0.000 1.148 271 T CB -0.457 68.385 68.868 -0.044 0.000 0.863 271 T HN 0.308 nan 8.240 nan 0.000 0.436 272 L N 0.223 121.447 121.223 0.001 0.000 2.083 272 L HA -0.027 4.314 4.340 0.000 0.000 0.209 272 L C 2.538 179.450 176.870 0.070 0.000 1.083 272 L CA 0.943 55.807 54.840 0.039 0.000 0.752 272 L CB -0.644 41.425 42.059 0.016 0.000 0.899 272 L HN 0.247 nan 8.230 nan 0.000 0.433 273 L N 0.080 121.336 121.223 0.055 0.000 2.042 273 L HA -0.221 4.119 4.340 0.000 0.000 0.210 273 L C 2.653 179.584 176.870 0.102 0.000 1.076 273 L CA 1.737 56.633 54.840 0.093 0.000 0.749 273 L CB -0.420 41.702 42.059 0.104 0.000 0.893 273 L HN 0.459 nan 8.230 nan 0.000 0.432 274 E N -0.372 119.874 120.200 0.076 0.000 2.474 274 E HA -0.007 4.343 4.350 0.000 0.000 0.194 274 E C 1.760 178.408 176.600 0.081 0.000 1.041 274 E CA 0.693 57.135 56.400 0.070 0.000 0.874 274 E CB 0.180 29.909 29.700 0.049 0.000 0.914 274 E HN 0.373 nan 8.360 nan 0.000 0.498 275 A N 1.342 124.222 122.820 0.099 0.000 2.132 275 A HA -0.006 4.315 4.320 0.000 0.000 0.213 275 A C 1.102 178.832 177.584 0.242 0.000 1.154 275 A CA -0.035 52.085 52.037 0.139 0.000 0.753 275 A CB -0.063 18.991 19.000 0.089 0.000 0.826 275 A HN 0.058 nan 8.150 nan 0.000 0.469 276 E N 1.849 122.165 120.200 0.195 0.000 2.493 276 E HA 0.111 4.461 4.350 0.000 0.000 0.255 276 E C -2.177 174.475 176.600 0.087 0.000 0.999 276 E CA -1.116 55.364 56.400 0.133 0.000 0.934 276 E CB 0.582 30.345 29.700 0.104 0.000 0.940 276 E HN 0.391 nan 8.360 nan 0.000 0.473 277 P HA 0.327 nan 4.420 nan 0.000 0.279 277 P C -2.600 174.643 177.300 -0.094 0.000 1.252 277 P CA -1.561 61.519 63.100 -0.035 0.000 0.811 277 P CB 0.115 31.754 31.700 -0.102 0.000 1.035 278 P HA 0.219 nan 4.420 nan 0.000 0.275 278 P C -0.337 176.919 177.300 -0.073 0.000 1.227 278 P CA -0.095 62.941 63.100 -0.106 0.000 0.781 278 P CB 0.060 31.720 31.700 -0.067 0.000 0.906 279 H N 0.067 119.087 119.070 -0.084 0.000 3.125 279 H HA 0.173 4.730 4.556 0.001 0.000 0.310 279 H C 0.970 176.265 175.328 -0.055 0.000 0.980 279 H CA -0.684 55.324 56.048 -0.068 0.000 1.422 279 H CB 0.105 29.849 29.762 -0.030 0.000 1.432 279 H HN 0.299 nan 8.280 nan 0.000 0.577 295 M N 1.175 120.755 119.600 -0.033 0.000 2.164 295 M HA -0.291 4.189 4.480 0.000 0.000 0.251 295 M C 2.549 178.841 176.300 -0.014 0.000 1.087 295 M CA 2.992 58.281 55.300 -0.017 0.000 1.071 295 M CB -1.659 30.935 32.600 -0.009 0.000 1.347 295 M HN 0.611 nan 8.290 nan 0.000 0.399 296 M N -0.670 118.919 119.600 -0.017 0.000 2.059 296 M HA -0.116 4.364 4.480 0.000 0.000 0.259 296 M C 2.710 179.004 176.300 -0.011 0.000 1.072 296 M CA 3.057 58.349 55.300 -0.012 0.000 1.117 296 M CB -2.160 30.433 32.600 -0.012 0.000 1.320 296 M HN 0.560 nan 8.290 nan 0.000 0.408 297 S N 0.593 116.281 115.700 -0.020 0.000 2.359 297 S HA -0.108 4.363 4.470 0.000 0.000 0.222 297 S C 2.177 176.768 174.600 -0.015 0.000 1.038 297 S CA 2.086 60.273 58.200 -0.020 0.000 1.051 297 S CB -0.960 62.216 63.200 -0.040 0.000 0.944 297 S HN 0.757 nan 8.310 nan 0.000 0.433 298 L N 0.689 121.885 121.223 -0.044 0.000 1.990 298 L HA -0.180 4.161 4.340 0.000 0.000 0.213 298 L C 2.951 179.851 176.870 0.049 0.000 1.072 298 L CA 1.966 56.795 54.840 -0.019 0.000 0.755 298 L CB -1.361 40.661 42.059 -0.061 0.000 0.889 298 L HN 0.387 nan 8.230 nan 0.000 0.432 299 T N -0.645 113.929 114.554 0.032 0.000 2.720 299 T HA -0.266 4.084 4.350 0.000 0.000 0.268 299 T C 1.931 176.647 174.700 0.026 0.000 1.037 299 T CA 1.684 63.803 62.100 0.032 0.000 1.144 299 T CB -0.157 68.717 68.868 0.010 0.000 0.864 299 T HN 0.255 nan 8.240 nan 0.000 0.444 300 K N 0.312 120.724 120.400 0.021 0.000 2.032 300 K HA -0.100 4.220 4.320 0.000 0.000 0.209 300 K C 2.279 178.904 176.600 0.042 0.000 1.048 300 K CA 1.169 57.469 56.287 0.022 0.000 0.927 300 K CB -0.342 32.169 32.500 0.017 0.000 0.712 300 K HN 0.166 nan 8.250 nan 0.000 0.441 301 L N 1.063 122.323 121.223 0.061 0.000 1.989 301 L HA -0.144 4.196 4.340 0.000 0.000 0.211 301 L C 2.231 179.163 176.870 0.104 0.000 1.071 301 L CA 2.197 57.092 54.840 0.091 0.000 0.749 301 L CB -0.863 41.269 42.059 0.122 0.000 0.890 301 L HN 0.256 nan 8.230 nan 0.000 0.431 302 A N -0.722 122.166 122.820 0.113 0.000 1.903 302 A HA -0.373 3.947 4.320 0.000 0.000 0.219 302 A C 2.111 179.734 177.584 0.066 0.000 1.191 302 A CA 2.384 54.494 52.037 0.121 0.000 0.638 302 A CB -1.324 17.754 19.000 0.130 0.000 0.823 302 A HN 0.621 nan 8.150 nan 0.000 0.451 303 D N -0.960 119.456 120.400 0.026 0.000 2.104 303 D HA -0.124 4.516 4.640 0.000 0.000 0.194 303 D C 2.394 178.706 176.300 0.020 0.000 0.994 303 D CA 2.719 56.715 54.000 -0.006 0.000 0.830 303 D CB -0.117 40.674 40.800 -0.016 0.000 0.959 303 D HN 0.436 nan 8.370 nan 0.000 0.452 304 K N 0.710 121.140 120.400 0.050 0.000 2.063 304 K HA -0.182 4.138 4.320 0.000 0.000 0.208 304 K C 2.071 178.760 176.600 0.148 0.000 1.048 304 K CA 1.824 58.158 56.287 0.078 0.000 0.928 304 K CB -0.967 31.598 32.500 0.108 0.000 0.713 304 K HN 0.394 nan 8.250 nan 0.000 0.442 305 E N 0.014 120.307 120.200 0.155 0.000 2.107 305 E HA 0.025 4.376 4.350 0.000 0.000 0.191 305 E C 2.175 178.868 176.600 0.156 0.000 0.982 305 E CA 0.853 57.363 56.400 0.183 0.000 0.809 305 E CB -0.164 29.610 29.700 0.124 0.000 0.756 305 E HN 0.471 nan 8.360 nan 0.000 0.459 306 L N 0.628 121.914 121.223 0.104 0.000 2.083 306 L HA -0.193 4.148 4.340 0.000 0.000 0.209 306 L C 2.434 179.347 176.870 0.070 0.000 1.083 306 L CA 0.711 55.601 54.840 0.083 0.000 0.752 306 L CB -0.423 41.638 42.059 0.002 0.000 0.899 306 L HN 0.058 nan 8.230 nan 0.000 0.433 307 V N -0.905 119.025 119.914 0.027 0.000 2.255 307 V HA -0.332 3.788 4.120 0.000 0.000 0.247 307 V C 2.528 178.623 176.094 0.002 0.000 1.051 307 V CA 1.787 64.071 62.300 -0.027 0.000 1.018 307 V CB -0.828 30.923 31.823 -0.120 0.000 0.641 307 V HN 0.455 nan 8.190 nan 0.000 0.445 308 H N -0.979 118.131 119.070 0.067 0.000 2.387 308 H HA -0.178 4.378 4.556 0.000 0.000 0.299 308 H C 2.268 177.675 175.328 0.133 0.000 1.099 308 H CA 2.214 58.313 56.048 0.086 0.000 1.315 308 H CB -0.253 29.548 29.762 0.065 0.000 1.380 308 H HN 0.362 nan 8.280 nan 0.000 0.513 309 M N 0.269 120.015 119.600 0.244 0.000 2.108 309 M HA -0.158 4.322 4.480 0.000 0.000 0.261 309 M C 2.140 178.620 176.300 0.299 0.000 1.066 309 M CA 1.481 56.938 55.300 0.263 0.000 1.107 309 M CB -0.061 32.652 32.600 0.189 0.000 1.356 309 M HN 0.126 nan 8.290 nan 0.000 0.406 310 I N -0.854 119.823 120.570 0.178 0.000 2.315 310 I HA -0.263 3.908 4.170 0.000 0.000 0.248 310 I C 2.285 178.458 176.117 0.093 0.000 1.117 310 I CA 1.046 62.418 61.300 0.120 0.000 1.404 310 I CB -0.502 37.555 38.000 0.094 0.000 1.071 310 I HN 0.273 nan 8.210 nan 0.000 0.419 311 S N 0.182 115.954 115.700 0.121 0.000 2.356 311 S HA -0.232 4.239 4.470 0.000 0.000 0.223 311 S C 1.574 176.234 174.600 0.100 0.000 1.032 311 S CA 1.382 59.644 58.200 0.103 0.000 1.005 311 S CB -0.479 62.797 63.200 0.127 0.000 0.867 311 S HN 0.613 nan 8.310 nan 0.000 0.449 312 W N 2.742 124.031 121.300 -0.019 0.000 2.333 312 W HA -0.224 4.437 4.660 0.000 0.000 0.316 312 W C 2.417 178.839 176.519 -0.163 0.000 1.215 312 W CA 1.549 58.855 57.345 -0.065 0.000 1.278 312 W CB -0.894 28.531 29.460 -0.059 0.000 1.154 312 W HN 0.241 nan 8.180 nan 0.000 0.486 313 A N 0.724 123.259 122.820 -0.474 0.000 1.865 313 A HA -0.261 4.059 4.320 0.000 0.000 0.217 313 A C 2.012 179.126 177.584 -0.784 0.000 1.191 313 A CA 2.332 53.725 52.037 -1.073 0.000 0.623 313 A CB -0.938 17.435 19.000 -1.045 0.000 0.826 313 A HN 0.408 nan 8.150 nan 0.000 0.444 314 K N -0.212 120.026 120.400 -0.270 0.000 2.074 314 K HA -0.165 4.155 4.320 0.000 0.000 0.209 314 K C 1.748 178.306 176.600 -0.070 0.000 1.048 314 K CA 1.769 58.058 56.287 0.004 0.000 0.926 314 K CB -0.193 32.338 32.500 0.053 0.000 0.713 314 K HN 0.435 nan 8.250 nan 0.000 0.444 315 K N 0.545 120.851 120.400 -0.157 0.000 2.555 315 K HA 0.048 4.368 4.320 0.000 0.000 0.193 315 K C 0.387 176.866 176.600 -0.202 0.000 1.032 315 K CA 0.271 56.477 56.287 -0.135 0.000 1.004 315 K CB 0.035 32.479 32.500 -0.093 0.000 0.804 315 K HN 0.141 nan 8.250 nan 0.000 0.496 316 I N 2.666 123.044 120.570 -0.320 0.000 2.441 316 I HA 0.084 4.254 4.170 0.000 0.000 0.287 316 I C -2.226 173.816 176.117 -0.124 0.000 1.049 316 I CA -2.601 58.517 61.300 -0.305 0.000 1.381 316 I CB 0.860 38.554 38.000 -0.510 0.000 1.409 316 I HN -0.270 nan 8.210 nan 0.000 0.523 317 P HA -0.012 nan 4.420 nan 0.000 0.257 317 P C 0.755 178.044 177.300 -0.019 0.000 1.189 317 P CA 0.880 63.948 63.100 -0.052 0.000 0.780 317 P CB 0.281 31.943 31.700 -0.062 0.000 0.772 318 G N 3.010 111.809 108.800 -0.000 0.000 2.258 318 G HA2 -0.381 3.579 3.960 0.000 0.000 0.233 318 G HA3 -0.381 3.579 3.960 0.000 0.000 0.233 318 G C 0.904 175.823 174.900 0.033 0.000 1.006 318 G CA 0.148 45.252 45.100 0.007 0.000 0.620 318 G HN 0.484 nan 8.290 nan 0.000 0.511 319 F N 2.217 122.107 119.950 -0.099 0.000 2.065 319 F HA -0.150 4.378 4.527 0.000 0.000 0.298 319 F C 2.798 178.554 175.800 -0.073 0.000 1.112 319 F CA 3.609 61.547 58.000 -0.102 0.000 1.212 319 F CB -0.207 38.700 39.000 -0.155 0.000 0.975 319 F HN 0.463 nan 8.300 nan 0.000 0.476 320 V N -2.066 117.858 119.914 0.017 0.000 3.241 320 V HA -0.122 3.998 4.120 0.000 0.000 0.269 320 V C 1.520 177.552 176.094 -0.102 0.000 1.151 320 V CA 1.581 63.839 62.300 -0.071 0.000 1.158 320 V CB -0.776 31.060 31.823 0.020 0.000 0.764 320 V HN 0.356 nan 8.190 nan 0.000 0.508 321 E N 0.716 120.862 120.200 -0.090 0.000 2.385 321 E HA 0.268 4.618 4.350 0.000 0.000 0.194 321 E C 0.896 177.439 176.600 -0.094 0.000 1.013 321 E CA 0.005 56.362 56.400 -0.071 0.000 0.866 321 E CB 0.145 29.818 29.700 -0.045 0.000 0.832 321 E HN 0.598 nan 8.360 nan 0.000 0.500 322 L N 1.724 122.849 121.223 -0.163 0.000 2.466 322 L HA 0.080 4.420 4.340 0.000 0.000 0.257 322 L C 1.014 177.795 176.870 -0.149 0.000 1.189 322 L CA -0.484 54.258 54.840 -0.165 0.000 0.813 322 L CB 0.376 42.275 42.059 -0.268 0.000 1.118 322 L HN -0.040 nan 8.230 nan 0.000 0.471 323 S N 0.551 116.202 115.700 -0.082 0.000 2.568 323 S HA 0.005 4.475 4.470 0.000 0.000 0.282 323 S C 0.870 175.435 174.600 -0.058 0.000 1.338 323 S CA -0.605 57.579 58.200 -0.027 0.000 1.045 323 S CB 0.756 63.994 63.200 0.064 0.000 0.873 323 S HN 0.534 nan 8.310 nan 0.000 0.516 324 L N 2.321 123.532 121.223 -0.020 0.000 2.127 324 L HA 0.011 4.351 4.340 0.000 0.000 0.211 324 L C 1.964 178.839 176.870 0.007 0.000 1.089 324 L CA 1.743 56.566 54.840 -0.029 0.000 0.757 324 L CB -1.072 40.992 42.059 0.008 0.000 0.899 324 L HN 0.905 nan 8.230 nan 0.000 0.434 325 F N 0.201 120.115 119.950 -0.060 0.000 2.046 325 F HA -0.298 4.229 4.527 0.000 0.000 0.297 325 F C 2.182 177.955 175.800 -0.045 0.000 1.123 325 F CA 2.018 59.995 58.000 -0.038 0.000 1.199 325 F CB -0.295 38.688 39.000 -0.029 0.000 0.972 325 F HN 0.132 nan 8.300 nan 0.000 0.474 326 D N 0.159 120.359 120.400 -0.333 0.000 2.182 326 D HA -0.202 4.438 4.640 0.000 0.000 0.201 326 D C 2.202 178.288 176.300 -0.357 0.000 0.986 326 D CA 1.347 55.092 54.000 -0.426 0.000 0.847 326 D CB -0.413 40.263 40.800 -0.206 0.000 0.942 326 D HN 0.529 nan 8.370 nan 0.000 0.467 327 Q N -0.151 119.440 119.800 -0.347 0.000 2.016 327 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 327 Q C 2.367 178.317 176.000 -0.083 0.000 0.978 327 Q CA 0.873 56.457 55.803 -0.364 0.000 0.833 327 Q CB 0.062 28.559 28.738 -0.401 0.000 0.895 327 Q HN 0.133 nan 8.270 nan 0.000 0.427 328 V N 0.761 120.613 119.914 -0.103 0.000 2.295 328 V HA -0.280 3.841 4.120 0.000 0.000 0.246 328 V C 2.317 178.372 176.094 -0.065 0.000 1.049 328 V CA 1.928 64.205 62.300 -0.038 0.000 1.024 328 V CB -0.579 31.231 31.823 -0.021 0.000 0.648 328 V HN 0.324 nan 8.190 nan 0.000 0.447 329 R N -0.313 120.044 120.500 -0.238 0.000 2.083 329 R HA -0.143 4.198 4.340 0.000 0.000 0.237 329 R C 2.311 178.557 176.300 -0.090 0.000 1.137 329 R CA 1.668 57.617 56.100 -0.251 0.000 0.951 329 R CB -0.287 29.635 30.300 -0.630 0.000 0.851 329 R HN 0.443 nan 8.270 nan 0.000 0.434 330 L N 0.457 121.645 121.223 -0.058 0.000 2.056 330 L HA -0.184 4.156 4.340 0.000 0.000 0.207 330 L C 2.409 179.362 176.870 0.138 0.000 1.078 330 L CA 1.090 55.969 54.840 0.065 0.000 0.749 330 L CB -0.266 41.890 42.059 0.161 0.000 0.901 330 L HN 0.274 nan 8.230 nan 0.000 0.433 331 L N -0.850 120.481 121.223 0.180 0.000 2.109 331 L HA -0.151 4.190 4.340 0.000 0.000 0.207 331 L C 2.467 179.476 176.870 0.231 0.000 1.086 331 L CA 1.004 55.970 54.840 0.211 0.000 0.760 331 L CB -0.346 41.845 42.059 0.219 0.000 0.910 331 L HN 0.255 nan 8.230 nan 0.000 0.437 332 E N 0.056 120.362 120.200 0.177 0.000 2.106 332 E HA -0.189 4.161 4.350 0.000 0.000 0.192 332 E C 2.231 178.999 176.600 0.280 0.000 0.984 332 E CA 1.252 57.789 56.400 0.228 0.000 0.806 332 E CB -0.067 29.711 29.700 0.129 0.000 0.750 332 E HN 0.557 nan 8.360 nan 0.000 0.458 333 S N 0.245 116.037 115.700 0.155 0.000 2.603 333 S HA -0.015 4.456 4.470 0.000 0.000 0.220 333 S C 1.889 176.514 174.600 0.043 0.000 0.967 333 S CA 0.796 59.050 58.200 0.091 0.000 0.920 333 S CB -0.389 62.840 63.200 0.049 0.000 0.773 333 S HN 0.400 nan 8.310 nan 0.000 0.529 334 C N -1.674 117.674 119.300 0.080 0.000 3.882 334 C HA 0.354 4.814 4.460 0.000 0.000 0.340 334 C C 2.106 177.078 174.990 -0.029 0.000 1.563 334 C CA 0.032 59.055 59.018 0.007 0.000 1.870 334 C CB -1.613 26.166 27.740 0.065 0.000 2.795 334 C HN 0.765 nan 8.230 nan 0.000 0.692 335 W N 2.189 123.514 121.300 0.042 0.000 2.321 335 W HA -0.210 4.451 4.660 0.000 0.000 0.306 335 W C 1.979 178.510 176.519 0.020 0.000 1.217 335 W CA 1.606 58.971 57.345 0.033 0.000 1.257 335 W CB -1.339 28.145 29.460 0.040 0.000 1.145 335 W HN 0.367 nan 8.180 nan 0.000 0.509 336 M N 1.740 120.540 119.600 -1.332 0.000 2.065 336 M HA -0.191 4.289 4.480 0.000 0.000 0.259 336 M C 2.383 178.418 176.300 -0.441 0.000 1.069 336 M CA 2.595 57.215 55.300 -1.134 0.000 1.110 336 M CB -1.005 30.929 32.600 -1.110 0.000 1.328 336 M HN 0.152 nan 8.290 nan 0.000 0.405 337 E N -1.021 118.982 120.200 -0.328 0.000 2.077 337 E HA -0.168 4.182 4.350 0.000 0.000 0.193 337 E C 1.826 178.354 176.600 -0.121 0.000 0.989 337 E CA 1.595 57.896 56.400 -0.165 0.000 0.800 337 E CB -0.055 29.579 29.700 -0.110 0.000 0.746 337 E HN 0.417 nan 8.360 nan 0.000 0.452 338 V N 1.112 120.960 119.914 -0.110 0.000 2.427 338 V HA -0.236 3.884 4.120 0.000 0.000 0.248 338 V C 2.326 178.354 176.094 -0.109 0.000 1.051 338 V CA 1.205 63.435 62.300 -0.116 0.000 1.048 338 V CB -0.295 31.474 31.823 -0.090 0.000 0.666 338 V HN 0.341 nan 8.190 nan 0.000 0.456 339 L N -1.198 119.990 121.223 -0.059 0.000 2.056 339 L HA -0.196 4.144 4.340 0.000 0.000 0.207 339 L C 2.537 179.354 176.870 -0.088 0.000 1.078 339 L CA 1.662 56.485 54.840 -0.028 0.000 0.749 339 L CB -0.357 41.752 42.059 0.082 0.000 0.901 339 L HN 0.324 nan 8.230 nan 0.000 0.433 340 M N -1.484 118.053 119.600 -0.104 0.000 2.086 340 M HA -0.261 4.219 4.480 0.000 0.000 0.261 340 M C 2.411 178.657 176.300 -0.091 0.000 1.067 340 M CA 1.611 56.843 55.300 -0.113 0.000 1.116 340 M CB -0.382 32.164 32.600 -0.089 0.000 1.348 340 M HN 0.236 nan 8.290 nan 0.000 0.407 341 M N 0.208 119.772 119.600 -0.060 0.000 2.106 341 M HA -0.129 4.351 4.480 0.000 0.000 0.259 341 M C 2.364 178.695 176.300 0.053 0.000 1.068 341 M CA 1.925 57.218 55.300 -0.012 0.000 1.100 341 M CB -1.813 30.761 32.600 -0.044 0.000 1.351 341 M HN 0.441 nan 8.290 nan 0.000 0.404 342 G N -0.298 108.501 108.800 -0.003 0.000 2.422 342 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 342 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 342 G C 1.526 176.363 174.900 -0.106 0.000 1.140 342 G CA 0.565 45.674 45.100 0.014 0.000 0.775 342 G HN 0.379 nan 8.290 nan 0.000 0.545 343 L N 0.681 121.786 121.223 -0.197 0.000 1.976 343 L HA 0.071 4.411 4.340 0.000 0.000 0.209 343 L C 2.907 179.615 176.870 -0.270 0.000 1.071 343 L CA 1.758 56.389 54.840 -0.349 0.000 0.746 343 L CB -0.597 41.155 42.059 -0.512 0.000 0.890 343 L HN 0.232 nan 8.230 nan 0.000 0.432 344 M N -1.749 117.743 119.600 -0.181 0.000 2.108 344 M HA -0.328 4.152 4.480 0.000 0.000 0.257 344 M C 2.249 178.480 176.300 -0.115 0.000 1.071 344 M CA 2.400 57.630 55.300 -0.116 0.000 1.093 344 M CB -0.913 31.669 32.600 -0.030 0.000 1.345 344 M HN 0.603 nan 8.290 nan 0.000 0.403 345 W N 1.731 122.820 121.300 -0.351 0.000 2.363 345 W HA -0.176 4.484 4.660 0.000 0.000 0.296 345 W C 2.048 178.377 176.519 -0.317 0.000 1.212 345 W CA 1.421 58.472 57.345 -0.490 0.000 1.260 345 W CB -0.264 28.570 29.460 -1.044 0.000 1.131 345 W HN 0.212 nan 8.180 nan 0.000 0.530 346 R N 0.201 120.520 120.500 -0.303 0.000 2.092 346 R HA -0.104 4.236 4.340 0.000 0.000 0.231 346 R C 2.015 178.129 176.300 -0.309 0.000 1.119 346 R CA 1.774 57.672 56.100 -0.337 0.000 0.970 346 R CB -0.676 29.408 30.300 -0.360 0.000 0.864 346 R HN 0.080 nan 8.270 nan 0.000 0.440 347 S N -0.089 115.456 115.700 -0.257 0.000 2.573 347 S HA 0.133 4.603 4.470 0.000 0.000 0.244 347 S C 1.361 175.907 174.600 -0.091 0.000 0.984 347 S CA -0.336 57.769 58.200 -0.160 0.000 1.001 347 S CB -0.084 63.014 63.200 -0.169 0.000 0.788 347 S HN 0.223 nan 8.310 nan 0.000 0.456 348 I N 1.421 121.882 120.570 -0.181 0.000 2.286 348 I HA -0.089 4.082 4.170 0.000 0.000 0.245 348 I C 0.706 176.750 176.117 -0.122 0.000 1.104 348 I CA 1.312 62.511 61.300 -0.169 0.000 1.397 348 I CB 0.148 37.948 38.000 -0.333 0.000 1.072 348 I HN 0.170 nan 8.210 nan 0.000 0.417 349 D N -0.344 119.981 120.400 -0.125 0.000 2.328 349 D HA 0.033 4.673 4.640 0.000 0.000 0.226 349 D C -0.259 175.819 176.300 -0.371 0.000 1.066 349 D CA 0.474 54.336 54.000 -0.229 0.000 0.861 349 D CB -0.048 40.553 40.800 -0.331 0.000 0.912 349 D HN 0.472 nan 8.370 nan 0.000 0.521 350 H N -0.272 118.732 119.070 -0.110 0.000 2.348 350 H HA 0.302 4.858 4.556 0.000 0.000 0.232 350 H C -2.377 172.921 175.328 -0.049 0.000 1.419 350 H CA -1.863 54.142 56.048 -0.072 0.000 1.416 350 H CB 0.287 30.007 29.762 -0.070 0.000 1.510 350 H HN -0.133 nan 8.280 nan 0.000 0.507 351 P HA -0.081 nan 4.420 nan 0.000 0.267 351 P C 1.298 178.622 177.300 0.040 0.000 1.175 351 P CA 1.720 64.831 63.100 0.019 0.000 0.763 351 P CB 0.632 32.330 31.700 -0.004 0.000 0.795 352 G N -0.655 108.170 108.800 0.041 0.000 2.205 352 G HA2 -0.259 3.701 3.960 0.000 0.000 0.269 352 G HA3 -0.259 3.701 3.960 0.000 0.000 0.269 352 G C 0.321 175.266 174.900 0.075 0.000 0.977 352 G CA 0.973 46.107 45.100 0.056 0.000 0.652 352 G HN 0.909 nan 8.290 nan 0.000 0.539 353 K N -0.414 120.026 120.400 0.068 0.000 2.340 353 K HA 0.926 5.246 4.320 0.000 0.000 0.244 353 K C -0.554 176.065 176.600 0.032 0.000 0.973 353 K CA -0.486 55.846 56.287 0.074 0.000 0.828 353 K CB 1.428 33.971 32.500 0.073 0.000 1.226 353 K HN 0.651 nan 8.250 nan 0.000 0.437 354 L N 2.560 123.812 121.223 0.049 0.000 2.353 354 L HA 0.462 4.802 4.340 0.000 0.000 0.270 354 L C -0.378 176.483 176.870 -0.014 0.000 1.003 354 L CA -0.677 54.125 54.840 -0.063 0.000 0.862 354 L CB 1.269 43.279 42.059 -0.082 0.000 1.221 354 L HN 0.651 nan 8.230 nan 0.000 0.430 355 I N 3.259 123.741 120.570 -0.146 0.000 2.270 355 I HA -0.019 4.152 4.170 0.000 0.000 0.300 355 I C 0.827 176.860 176.117 -0.140 0.000 1.186 355 I CA 0.024 61.251 61.300 -0.122 0.000 1.431 355 I CB 0.001 37.852 38.000 -0.249 0.000 1.485 355 I HN 0.569 nan 8.210 nan 0.000 0.650 356 F N 3.669 123.557 119.950 -0.102 0.000 2.171 356 F HA -0.029 4.498 4.527 0.000 0.000 0.300 356 F C 1.458 177.206 175.800 -0.087 0.000 1.090 356 F CA 0.792 58.740 58.000 -0.086 0.000 1.293 356 F CB -0.033 38.943 39.000 -0.039 0.000 1.013 356 F HN 0.462 nan 8.300 nan 0.000 0.486 357 A N -2.044 120.842 122.820 0.110 0.000 2.612 357 A HA 0.504 4.824 4.320 0.000 0.000 0.293 357 A C -2.072 175.523 177.584 0.018 0.000 1.075 357 A CA -1.088 50.975 52.037 0.044 0.000 0.680 357 A CB 0.275 19.318 19.000 0.072 0.000 1.279 357 A HN -0.154 nan 8.150 nan 0.000 0.411 358 P HA -0.129 nan 4.420 nan 0.000 0.216 358 P C 1.421 178.722 177.300 0.002 0.000 1.157 358 P CA 2.822 65.921 63.100 -0.003 0.000 0.880 358 P CB 0.090 31.799 31.700 0.016 0.000 0.791 359 D N -0.229 120.182 120.400 0.017 0.000 2.113 359 D HA -0.059 4.582 4.640 0.000 0.000 0.206 359 D C 0.889 177.202 176.300 0.023 0.000 0.979 359 D CA 0.502 54.512 54.000 0.018 0.000 0.862 359 D CB -1.155 39.657 40.800 0.020 0.000 1.013 359 D HN 0.087 nan 8.370 nan 0.000 0.455 360 L N 1.374 122.618 121.223 0.035 0.000 2.530 360 L HA 0.447 4.787 4.340 0.000 0.000 0.273 360 L C -0.543 176.381 176.870 0.089 0.000 1.141 360 L CA -0.352 54.515 54.840 0.044 0.000 0.905 360 L CB 0.362 42.440 42.059 0.033 0.000 1.202 360 L HN 0.182 nan 8.230 nan 0.000 0.473 361 V N 6.027 125.987 119.914 0.077 0.000 2.962 361 V HA 0.575 4.695 4.120 0.000 0.000 0.313 361 V C -0.094 176.074 176.094 0.123 0.000 1.099 361 V CA -0.799 61.565 62.300 0.107 0.000 0.971 361 V CB 2.081 33.930 31.823 0.043 0.000 1.028 361 V HN 0.646 nan 8.190 nan 0.000 0.430 362 L N 1.830 123.164 121.223 0.185 0.000 2.350 362 L HA 0.681 5.021 4.340 0.000 0.000 0.260 362 L C -1.122 175.857 176.870 0.181 0.000 1.015 362 L CA -0.597 54.362 54.840 0.198 0.000 0.821 362 L CB 2.409 44.672 42.059 0.340 0.000 1.370 362 L HN 0.737 nan 8.230 nan 0.000 0.416 363 D N -0.249 120.244 120.400 0.154 0.000 2.299 363 D HA 0.536 5.176 4.640 0.000 0.000 0.243 363 D C 0.983 177.375 176.300 0.154 0.000 0.982 363 D CA -0.039 54.037 54.000 0.126 0.000 0.924 363 D CB 1.764 42.610 40.800 0.077 0.000 1.238 363 D HN 0.518 nan 8.370 nan 0.000 0.484 364 R N 1.587 122.166 120.500 0.133 0.000 2.143 364 R HA -0.209 4.132 4.340 0.000 0.000 0.239 364 R C 2.115 178.461 176.300 0.076 0.000 1.126 364 R CA 3.347 59.526 56.100 0.132 0.000 0.927 364 R CB -2.359 27.995 30.300 0.090 0.000 0.860 364 R HN 0.803 nan 8.270 nan 0.000 0.433 365 D N -0.716 119.709 120.400 0.042 0.000 2.133 365 D HA -0.107 4.533 4.640 0.000 0.000 0.195 365 D C 2.352 178.640 176.300 -0.021 0.000 0.997 365 D CA 2.974 56.977 54.000 0.006 0.000 0.840 365 D CB -0.915 39.890 40.800 0.009 0.000 0.947 365 D HN 0.857 nan 8.370 nan 0.000 0.452 366 E N -0.016 120.185 120.200 0.002 0.000 2.219 366 E HA 0.082 4.432 4.350 0.000 0.000 0.198 366 E C 2.552 179.083 176.600 -0.116 0.000 0.998 366 E CA 1.510 57.897 56.400 -0.021 0.000 0.818 366 E CB -1.521 28.199 29.700 0.032 0.000 0.741 366 E HN 0.721 nan 8.360 nan 0.000 0.477 367 G N 0.082 108.765 108.800 -0.195 0.000 2.471 367 G HA2 -0.037 3.924 3.960 0.000 0.000 0.219 367 G HA3 -0.037 3.924 3.960 0.000 0.000 0.219 367 G C 1.920 176.546 174.900 -0.457 0.000 1.125 367 G CA 1.702 46.419 45.100 -0.638 0.000 0.775 367 G HN 0.859 nan 8.290 nan 0.000 0.548 368 K N 0.009 120.271 120.400 -0.229 0.000 2.442 368 K HA -0.072 4.249 4.320 0.000 0.000 0.199 368 K C 2.381 178.900 176.600 -0.135 0.000 1.044 368 K CA 1.396 57.592 56.287 -0.152 0.000 0.941 368 K CB -1.466 30.983 32.500 -0.086 0.000 0.759 368 K HN 0.461 nan 8.250 nan 0.000 0.472 369 C N -0.719 118.488 119.300 -0.155 0.000 2.455 369 C HA 0.284 4.744 4.460 0.000 0.000 0.281 369 C C 1.694 176.627 174.990 -0.095 0.000 1.237 369 C CA 0.658 59.610 59.018 -0.110 0.000 1.726 369 C CB -0.854 26.824 27.740 -0.104 0.000 2.068 369 C HN 0.716 nan 8.230 nan 0.000 0.466 370 V N 1.240 121.079 119.914 -0.124 0.000 2.686 370 V HA 0.530 4.650 4.120 0.000 0.000 0.295 370 V C 0.559 176.641 176.094 -0.021 0.000 1.055 370 V CA 0.597 62.864 62.300 -0.056 0.000 1.050 370 V CB -0.279 31.526 31.823 -0.030 0.000 0.984 370 V HN 0.755 nan 8.190 nan 0.000 0.482 371 E N 4.097 124.320 120.200 0.037 0.000 2.757 371 E HA 0.394 4.745 4.350 0.000 0.000 0.238 371 E C 1.598 178.265 176.600 0.111 0.000 1.057 371 E CA 0.697 57.141 56.400 0.074 0.000 0.952 371 E CB -0.931 28.833 29.700 0.106 0.000 0.934 371 E HN 2.768 nan 8.360 nan 0.000 0.518 372 G N 2.467 111.268 108.800 0.002 0.000 2.280 372 G HA2 -0.357 3.604 3.960 0.000 0.000 0.282 372 G HA3 -0.357 3.604 3.960 0.000 0.000 0.282 372 G C 1.128 175.960 174.900 -0.115 0.000 1.000 372 G CA 0.670 45.725 45.100 -0.075 0.000 0.751 372 G HN 1.110 nan 8.290 nan 0.000 0.515 373 I N -0.593 119.977 120.570 -0.001 0.000 2.756 373 I HA -0.012 4.158 4.170 0.000 0.000 0.262 373 I C 2.425 178.577 176.117 0.059 0.000 1.225 373 I CA 1.132 62.500 61.300 0.114 0.000 1.472 373 I CB 0.019 38.111 38.000 0.154 0.000 1.094 373 I HN 0.345 nan 8.210 nan 0.000 0.454 374 L N 1.377 122.529 121.223 -0.119 0.000 2.349 374 L HA -0.196 4.144 4.340 0.000 0.000 0.220 374 L C 2.448 179.356 176.870 0.064 0.000 1.130 374 L CA 2.233 57.020 54.840 -0.089 0.000 0.791 374 L CB -0.630 41.363 42.059 -0.111 0.000 0.918 374 L HN 0.365 nan 8.230 nan 0.000 0.444 375 E N -0.130 120.094 120.200 0.039 0.000 2.076 375 E HA -0.143 4.207 4.350 0.000 0.000 0.190 375 E C 1.823 178.484 176.600 0.103 0.000 0.979 375 E CA 1.549 57.972 56.400 0.038 0.000 0.807 375 E CB -0.823 28.855 29.700 -0.036 0.000 0.761 375 E HN 0.571 nan 8.360 nan 0.000 0.454 376 I N -0.180 120.485 120.570 0.158 0.000 2.252 376 I HA -0.061 4.109 4.170 0.000 0.000 0.245 376 I C 2.293 178.552 176.117 0.236 0.000 1.102 376 I CA 0.921 62.334 61.300 0.189 0.000 1.385 376 I CB -0.447 37.696 38.000 0.239 0.000 1.064 376 I HN 0.237 nan 8.210 nan 0.000 0.414 377 F N 1.179 121.170 119.950 0.068 0.000 2.095 377 F HA -0.246 4.282 4.527 0.001 0.000 0.298 377 F C 2.245 178.080 175.800 0.059 0.000 1.104 377 F CA 1.635 59.683 58.000 0.081 0.000 1.232 377 F CB -0.981 38.072 39.000 0.088 0.000 0.987 377 F HN 0.109 nan 8.300 nan 0.000 0.475 378 D N -0.177 120.371 120.400 0.246 0.000 2.095 378 D HA -0.228 4.412 4.640 0.000 0.000 0.192 378 D C 2.453 178.816 176.300 0.104 0.000 0.990 378 D CA 1.647 55.733 54.000 0.142 0.000 0.836 378 D CB -0.473 40.388 40.800 0.102 0.000 0.979 378 D HN 0.120 nan 8.370 nan 0.000 0.447 379 M N -0.387 119.271 119.600 0.096 0.000 2.108 379 M HA -0.222 4.258 4.480 0.000 0.000 0.257 379 M C 2.104 178.452 176.300 0.079 0.000 1.071 379 M CA 1.065 56.416 55.300 0.085 0.000 1.093 379 M CB -0.313 32.339 32.600 0.085 0.000 1.345 379 M HN 0.067 nan 8.290 nan 0.000 0.403 380 L N 0.062 121.318 121.223 0.055 0.000 1.988 380 L HA -0.154 4.186 4.340 0.000 0.000 0.207 380 L C 2.273 179.156 176.870 0.022 0.000 1.071 380 L CA 1.603 56.452 54.840 0.015 0.000 0.744 380 L CB -0.677 41.332 42.059 -0.084 0.000 0.893 380 L HN 0.222 nan 8.230 nan 0.000 0.433 381 L N -1.089 120.148 121.223 0.023 0.000 2.051 381 L HA -0.328 4.012 4.340 0.000 0.000 0.214 381 L C 2.614 179.511 176.870 0.044 0.000 1.076 381 L CA 1.401 56.262 54.840 0.034 0.000 0.758 381 L CB -0.828 41.271 42.059 0.065 0.000 0.890 381 L HN 0.379 nan 8.230 nan 0.000 0.433 382 A N -0.335 122.517 122.820 0.053 0.000 1.834 382 A HA -0.241 4.079 4.320 0.000 0.000 0.216 382 A C 2.332 179.939 177.584 0.040 0.000 1.203 382 A CA 2.554 54.619 52.037 0.047 0.000 0.621 382 A CB -1.207 17.827 19.000 0.057 0.000 0.841 382 A HN 0.404 nan 8.150 nan 0.000 0.446 383 T N 0.190 114.779 114.554 0.058 0.000 2.737 383 T HA -0.155 4.196 4.350 0.000 0.000 0.269 383 T C 1.908 176.673 174.700 0.108 0.000 1.040 383 T CA 1.963 64.085 62.100 0.036 0.000 1.142 383 T CB -0.757 68.172 68.868 0.102 0.000 0.861 383 T HN 0.606 nan 8.240 nan 0.000 0.456 384 T N 1.890 116.527 114.554 0.137 0.000 2.720 384 T HA -0.117 4.233 4.350 0.000 0.000 0.268 384 T C 2.421 177.197 174.700 0.126 0.000 1.037 384 T CA 1.450 63.649 62.100 0.165 0.000 1.144 384 T CB -0.453 68.450 68.868 0.059 0.000 0.864 384 T HN 0.352 nan 8.240 nan 0.000 0.444 385 S N 0.832 116.566 115.700 0.058 0.000 2.353 385 S HA -0.133 4.337 4.470 0.000 0.000 0.222 385 S C 2.770 177.376 174.600 0.010 0.000 1.035 385 S CA 1.635 59.851 58.200 0.027 0.000 1.025 385 S CB -0.649 62.557 63.200 0.011 0.000 0.902 385 S HN 0.701 nan 8.310 nan 0.000 0.440 386 R N 0.877 121.351 120.500 -0.044 0.000 2.112 386 R HA -0.148 4.193 4.340 0.000 0.000 0.242 386 R C 1.945 178.165 176.300 -0.132 0.000 1.137 386 R CA 2.361 58.376 56.100 -0.143 0.000 0.944 386 R CB -2.034 28.095 30.300 -0.285 0.000 0.857 386 R HN 0.469 nan 8.270 nan 0.000 0.435 387 F N 0.466 120.407 119.950 -0.016 0.000 2.134 387 F HA -0.050 4.478 4.527 0.000 0.000 0.299 387 F C 2.720 178.530 175.800 0.018 0.000 1.097 387 F CA 1.734 59.743 58.000 0.014 0.000 1.264 387 F CB -0.455 38.574 39.000 0.048 0.000 1.001 387 F HN 0.236 nan 8.300 nan 0.000 0.479 388 R N 0.627 121.235 120.500 0.179 0.000 2.083 388 R HA -0.196 4.144 4.340 0.000 0.000 0.237 388 R C 2.498 178.830 176.300 0.053 0.000 1.137 388 R CA 2.043 58.191 56.100 0.079 0.000 0.951 388 R CB -0.577 29.737 30.300 0.023 0.000 0.851 388 R HN 0.337 nan 8.270 nan 0.000 0.434 389 E N 0.942 121.160 120.200 0.029 0.000 2.033 389 E HA -0.228 4.122 4.350 0.000 0.000 0.199 389 E C 1.829 178.441 176.600 0.020 0.000 1.011 389 E CA 1.617 58.021 56.400 0.007 0.000 0.815 389 E CB -1.075 28.613 29.700 -0.020 0.000 0.755 389 E HN 0.372 nan 8.360 nan 0.000 0.451 390 L N 0.279 121.518 121.223 0.027 0.000 2.551 390 L HA -0.031 4.310 4.340 0.000 0.000 0.230 390 L C 0.684 177.607 176.870 0.088 0.000 1.163 390 L CA 1.441 56.308 54.840 0.046 0.000 0.826 390 L CB -0.405 41.684 42.059 0.049 0.000 0.943 390 L HN 0.380 nan 8.230 nan 0.000 0.452 391 K N -0.039 120.417 120.400 0.094 0.000 3.451 391 K HA -0.225 4.095 4.320 0.000 0.000 0.273 391 K C -0.032 176.659 176.600 0.152 0.000 0.944 391 K CA 0.192 56.537 56.287 0.097 0.000 0.734 391 K CB -1.688 30.847 32.500 0.059 0.000 1.437 391 K HN 0.135 nan 8.250 nan 0.000 0.454 392 L N 1.947 123.310 121.223 0.232 0.000 2.559 392 L HA -0.057 4.283 4.340 0.000 0.000 0.274 392 L C 0.650 177.712 176.870 0.320 0.000 1.205 392 L CA 0.933 55.944 54.840 0.286 0.000 0.907 392 L CB 0.506 42.779 42.059 0.357 0.000 1.153 392 L HN 0.117 nan 8.230 nan 0.000 0.490 393 Q N 3.707 123.639 119.800 0.220 0.000 2.312 393 Q HA 0.039 4.379 4.340 0.000 0.000 0.236 393 Q C 0.996 177.100 176.000 0.174 0.000 0.965 393 Q CA -0.084 55.855 55.803 0.226 0.000 0.894 393 Q CB 0.700 29.515 28.738 0.128 0.000 1.225 393 Q HN 0.748 nan 8.270 nan 0.000 0.478 394 H N 2.233 121.392 119.070 0.149 0.000 2.321 394 H HA -0.081 4.475 4.556 0.000 0.000 0.300 394 H C 0.896 176.157 175.328 -0.112 0.000 1.087 394 H CA 1.823 57.819 56.048 -0.087 0.000 1.319 394 H CB 0.619 30.484 29.762 0.172 0.000 1.379 394 H HN 0.452 nan 8.280 nan 0.000 0.501 395 K N 0.322 120.660 120.400 -0.104 0.000 2.148 395 K HA -0.110 4.211 4.320 0.000 0.000 0.204 395 K C 2.208 178.733 176.600 -0.125 0.000 1.050 395 K CA 1.131 57.339 56.287 -0.133 0.000 0.942 395 K CB 0.070 32.581 32.500 0.018 0.000 0.724 395 K HN 0.482 nan 8.250 nan 0.000 0.446 396 E N -0.007 120.149 120.200 -0.073 0.000 2.072 396 E HA -0.214 4.136 4.350 0.000 0.000 0.191 396 E C 1.825 178.353 176.600 -0.120 0.000 0.985 396 E CA 1.090 57.463 56.400 -0.045 0.000 0.801 396 E CB -0.153 29.560 29.700 0.022 0.000 0.750 396 E HN 0.292 nan 8.360 nan 0.000 0.452 397 Y N 1.685 121.750 120.300 -0.391 0.000 2.128 397 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 397 Y C 1.855 177.473 175.900 -0.471 0.000 1.154 397 Y CA 1.512 59.271 58.100 -0.568 0.000 1.149 397 Y CB -0.383 37.403 38.460 -1.124 0.000 0.976 397 Y HN -0.046 nan 8.280 nan 0.000 0.505 398 L N -1.130 119.707 121.223 -0.643 0.000 2.083 398 L HA -0.295 4.045 4.340 0.000 0.000 0.209 398 L C 2.624 179.308 176.870 -0.310 0.000 1.083 398 L CA 1.452 55.946 54.840 -0.577 0.000 0.752 398 L CB -1.073 40.745 42.059 -0.401 0.000 0.899 398 L HN 0.378 nan 8.230 nan 0.000 0.433 399 C N -0.941 118.238 119.300 -0.201 0.000 2.453 399 C HA -0.096 4.364 4.460 0.000 0.000 0.277 399 C C 2.858 177.790 174.990 -0.096 0.000 1.262 399 C CA 0.242 59.202 59.018 -0.096 0.000 1.718 399 C CB -0.430 27.289 27.740 -0.035 0.000 2.031 399 C HN 0.322 nan 8.230 nan 0.000 0.480 400 V N 1.167 121.003 119.914 -0.130 0.000 2.380 400 V HA -0.275 3.845 4.120 0.000 0.000 0.251 400 V C 2.488 178.504 176.094 -0.131 0.000 1.063 400 V CA 2.204 64.445 62.300 -0.098 0.000 1.055 400 V CB -0.642 31.129 31.823 -0.087 0.000 0.657 400 V HN 0.579 nan 8.190 nan 0.000 0.455 401 K N 0.033 120.272 120.400 -0.268 0.000 2.026 401 K HA -0.141 4.180 4.320 0.000 0.000 0.208 401 K C 2.191 178.815 176.600 0.039 0.000 1.048 401 K CA 1.514 57.645 56.287 -0.259 0.000 0.929 401 K CB -0.379 31.771 32.500 -0.584 0.000 0.713 401 K HN 0.438 nan 8.250 nan 0.000 0.439 402 A N 0.742 123.637 122.820 0.126 0.000 1.969 402 A HA -0.147 4.173 4.320 0.000 0.000 0.218 402 A C 2.071 179.689 177.584 0.056 0.000 1.169 402 A CA 1.457 53.591 52.037 0.162 0.000 0.635 402 A CB -0.442 18.576 19.000 0.029 0.000 0.810 402 A HN 0.319 nan 8.150 nan 0.000 0.445 403 M N -0.690 118.924 119.600 0.023 0.000 2.067 403 M HA -0.133 4.347 4.480 0.000 0.000 0.260 403 M C 2.110 178.430 176.300 0.033 0.000 1.069 403 M CA 1.713 57.025 55.300 0.019 0.000 1.117 403 M CB -0.579 32.028 32.600 0.012 0.000 1.334 403 M HN 0.399 nan 8.290 nan 0.000 0.407 404 I N 0.300 120.890 120.570 0.033 0.000 2.194 404 I HA -0.321 3.850 4.170 0.000 0.000 0.246 404 I C 2.464 178.618 176.117 0.061 0.000 1.093 404 I CA 1.066 62.388 61.300 0.036 0.000 1.355 404 I CB -0.484 37.522 38.000 0.010 0.000 1.046 404 I HN 0.297 nan 8.210 nan 0.000 0.413 405 L N 0.835 122.123 121.223 0.109 0.000 2.012 405 L HA -0.190 4.150 4.340 0.000 0.000 0.210 405 L C 2.199 179.116 176.870 0.078 0.000 1.073 405 L CA 1.976 56.888 54.840 0.119 0.000 0.748 405 L CB -0.452 41.686 42.059 0.131 0.000 0.891 405 L HN 0.138 nan 8.230 nan 0.000 0.431 406 L N -0.871 120.385 121.223 0.054 0.000 2.270 406 L HA -0.044 4.296 4.340 0.000 0.000 0.210 406 L C 2.226 179.123 176.870 0.046 0.000 1.104 406 L CA 1.183 56.058 54.840 0.059 0.000 0.804 406 L CB -0.612 41.470 42.059 0.039 0.000 0.937 406 L HN 0.468 nan 8.230 nan 0.000 0.450 407 N N -0.291 118.432 118.700 0.039 0.000 2.244 407 N HA -0.172 4.568 4.740 0.000 0.000 0.189 407 N C 2.126 177.654 175.510 0.030 0.000 1.047 407 N CA 1.014 54.082 53.050 0.031 0.000 0.870 407 N CB 0.137 38.641 38.487 0.029 0.000 1.041 407 N HN 0.181 nan 8.380 nan 0.000 0.448 408 S N 0.249 115.967 115.700 0.030 0.000 2.565 408 S HA -0.298 4.172 4.470 0.000 0.000 0.310 408 S C 1.025 175.638 174.600 0.023 0.000 1.244 408 S CA 1.719 59.934 58.200 0.024 0.000 1.170 408 S CB -1.192 62.019 63.200 0.018 0.000 1.179 408 S HN 0.304 nan 8.310 nan 0.000 0.441 409 S N 2.021 117.735 115.700 0.023 0.000 2.405 409 S HA 0.585 5.056 4.470 0.000 0.000 0.291 409 S C -0.268 174.342 174.600 0.018 0.000 1.137 409 S CA 0.336 58.546 58.200 0.016 0.000 1.061 409 S CB -0.389 62.808 63.200 -0.005 0.000 1.001 409 S HN 1.395 nan 8.310 nan 0.000 0.507 414 V N -0.351 119.605 119.914 0.071 0.000 2.446 414 V HA 0.628 4.748 4.120 0.000 0.000 0.276 414 V C 0.282 176.422 176.094 0.077 0.000 1.030 414 V CA 0.447 62.784 62.300 0.061 0.000 1.033 414 V CB 0.458 32.312 31.823 0.052 0.000 0.993 414 V HN 1.961 nan 8.190 nan 0.000 0.477 415 T N 5.019 119.602 114.554 0.048 0.000 2.792 415 T HA 0.724 5.074 4.350 0.000 0.000 0.280 415 T C 0.015 174.713 174.700 -0.002 0.000 0.990 415 T CA 0.196 62.325 62.100 0.049 0.000 0.960 415 T CB 0.947 69.847 68.868 0.054 0.000 0.939 415 T HN 1.487 nan 8.240 nan 0.000 0.439 416 A N 4.052 126.845 122.820 -0.046 0.000 2.327 416 A HA 0.502 4.822 4.320 0.000 0.000 0.283 416 A C 1.578 179.133 177.584 -0.049 0.000 1.127 416 A CA -0.311 51.677 52.037 -0.082 0.000 0.810 416 A CB 0.113 19.008 19.000 -0.175 0.000 1.066 416 A HN 0.965 nan 8.150 nan 0.000 0.492 417 T N 0.900 115.429 114.554 -0.041 0.000 2.699 417 T HA -0.255 4.095 4.350 0.000 0.000 0.268 417 T C 1.876 176.560 174.700 -0.025 0.000 1.036 417 T CA 2.154 64.238 62.100 -0.026 0.000 1.147 417 T CB -0.253 68.600 68.868 -0.025 0.000 0.862 417 T HN 0.801 nan 8.240 nan 0.000 0.446 418 Q N 0.463 120.239 119.800 -0.041 0.000 2.291 418 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 418 Q C 1.523 177.511 176.000 -0.020 0.000 0.976 418 Q CA 1.345 57.127 55.803 -0.035 0.000 0.875 418 Q CB -0.108 28.598 28.738 -0.053 0.000 0.927 418 Q HN 0.339 nan 8.270 nan 0.000 0.450 419 D N -0.822 119.568 120.400 -0.016 0.000 2.340 419 D HA 0.112 4.752 4.640 0.000 0.000 0.220 419 D C 1.425 177.748 176.300 0.038 0.000 1.039 419 D CA 0.680 54.700 54.000 0.032 0.000 0.866 419 D CB 0.107 40.954 40.800 0.078 0.000 0.913 419 D HN 0.386 nan 8.370 nan 0.000 0.523 420 A N 0.711 123.541 122.820 0.017 0.000 1.896 420 A HA -0.312 4.009 4.320 0.000 0.000 0.220 420 A C 1.867 179.462 177.584 0.019 0.000 1.206 420 A CA 2.359 54.406 52.037 0.016 0.000 0.647 420 A CB -0.759 18.245 19.000 0.007 0.000 0.828 420 A HN 0.219 nan 8.150 nan 0.000 0.455 421 D N -1.227 119.183 120.400 0.016 0.000 2.117 421 D HA -0.076 4.564 4.640 0.000 0.000 0.197 421 D C 2.262 178.575 176.300 0.021 0.000 0.987 421 D CA 1.437 55.447 54.000 0.018 0.000 0.829 421 D CB -0.266 40.541 40.800 0.011 0.000 0.961 421 D HN 0.398 nan 8.370 nan 0.000 0.460 422 S N -0.515 115.198 115.700 0.021 0.000 2.359 422 S HA -0.177 4.293 4.470 0.000 0.000 0.224 422 S C 2.087 176.699 174.600 0.019 0.000 1.035 422 S CA 1.542 59.751 58.200 0.015 0.000 1.018 422 S CB -0.331 62.884 63.200 0.025 0.000 0.876 422 S HN 0.127 nan 8.310 nan 0.000 0.448 423 S N 1.008 116.728 115.700 0.033 0.000 2.359 423 S HA -0.182 4.288 4.470 0.000 0.000 0.223 423 S C 2.456 177.063 174.600 0.012 0.000 1.039 423 S CA 1.797 60.013 58.200 0.027 0.000 1.042 423 S CB -1.024 62.197 63.200 0.034 0.000 0.915 423 S HN 0.756 nan 8.310 nan 0.000 0.439 424 R N 1.699 122.207 120.500 0.015 0.000 2.113 424 R HA -0.159 4.182 4.340 0.000 0.000 0.244 424 R C 2.023 178.349 176.300 0.044 0.000 1.142 424 R CA 2.202 58.309 56.100 0.011 0.000 0.953 424 R CB -1.371 28.949 30.300 0.033 0.000 0.860 424 R HN 0.588 nan 8.270 nan 0.000 0.438 425 K N -0.178 120.265 120.400 0.071 0.000 2.002 425 K HA -0.057 4.263 4.320 0.000 0.000 0.209 425 K C 2.261 178.910 176.600 0.081 0.000 1.048 425 K CA 1.252 57.603 56.287 0.106 0.000 0.930 425 K CB -0.454 32.075 32.500 0.048 0.000 0.714 425 K HN 0.214 nan 8.250 nan 0.000 0.438 426 L N 1.685 122.927 121.223 0.032 0.000 2.021 426 L HA -0.247 4.094 4.340 0.000 0.000 0.215 426 L C 2.290 179.171 176.870 0.018 0.000 1.074 426 L CA 2.041 56.895 54.840 0.023 0.000 0.760 426 L CB -0.922 41.141 42.059 0.007 0.000 0.889 426 L HN 0.211 nan 8.230 nan 0.000 0.433 427 A N -1.624 121.186 122.820 -0.017 0.000 1.917 427 A HA -0.282 4.039 4.320 0.000 0.000 0.219 427 A C 2.254 179.791 177.584 -0.079 0.000 1.182 427 A CA 1.906 53.901 52.037 -0.069 0.000 0.633 427 A CB -0.946 17.974 19.000 -0.134 0.000 0.819 427 A HN 0.681 nan 8.150 nan 0.000 0.448 428 H N -0.101 118.967 119.070 -0.005 0.000 2.293 428 H HA -0.068 4.488 4.556 0.001 0.000 0.300 428 H C 2.159 177.479 175.328 -0.013 0.000 1.082 428 H CA 1.781 57.823 56.048 -0.010 0.000 1.308 428 H CB -0.460 29.293 29.762 -0.014 0.000 1.375 428 H HN 0.433 nan 8.280 nan 0.000 0.495 429 L N 0.062 121.356 121.223 0.119 0.000 2.042 429 L HA -0.213 4.128 4.340 0.000 0.000 0.210 429 L C 2.683 179.572 176.870 0.032 0.000 1.076 429 L CA 0.869 55.742 54.840 0.055 0.000 0.749 429 L CB -0.540 41.545 42.059 0.044 0.000 0.893 429 L HN 0.175 nan 8.230 nan 0.000 0.432 430 L N 0.180 121.420 121.223 0.029 0.000 2.093 430 L HA -0.202 4.139 4.340 0.000 0.000 0.208 430 L C 2.102 178.981 176.870 0.016 0.000 1.085 430 L CA 1.812 56.662 54.840 0.017 0.000 0.755 430 L CB -0.921 41.146 42.059 0.012 0.000 0.904 430 L HN 0.276 nan 8.230 nan 0.000 0.435 431 N N -1.070 117.641 118.700 0.018 0.000 2.142 431 N HA -0.191 4.549 4.740 0.000 0.000 0.186 431 N C 1.844 177.372 175.510 0.029 0.000 1.023 431 N CA 1.003 54.066 53.050 0.021 0.000 0.852 431 N CB -0.015 38.484 38.487 0.020 0.000 0.998 431 N HN 0.492 nan 8.380 nan 0.000 0.424 432 A N 0.797 123.639 122.820 0.035 0.000 1.851 432 A HA -0.117 4.203 4.320 0.000 0.000 0.216 432 A C 2.349 179.931 177.584 -0.003 0.000 1.195 432 A CA 1.552 53.595 52.037 0.010 0.000 0.622 432 A CB -1.026 17.973 19.000 -0.002 0.000 0.831 432 A HN 0.193 nan 8.150 nan 0.000 0.444 433 V N 0.026 119.938 119.914 -0.004 0.000 2.392 433 V HA -0.259 3.861 4.120 0.000 0.000 0.249 433 V C 2.702 178.803 176.094 0.012 0.000 1.059 433 V CA 2.494 64.790 62.300 -0.006 0.000 1.051 433 V CB -1.436 30.379 31.823 -0.014 0.000 0.658 433 V HN 0.636 nan 8.190 nan 0.000 0.455 434 T N -0.637 113.927 114.554 0.018 0.000 2.788 434 T HA -0.179 4.171 4.350 0.000 0.000 0.268 434 T C 1.667 176.393 174.700 0.042 0.000 1.044 434 T CA 1.566 63.682 62.100 0.028 0.000 1.139 434 T CB -0.338 68.545 68.868 0.025 0.000 0.867 434 T HN 0.494 nan 8.240 nan 0.000 0.454 435 D N 1.238 121.660 120.400 0.038 0.000 2.117 435 D HA 0.023 4.664 4.640 0.000 0.000 0.198 435 D C 2.417 178.772 176.300 0.090 0.000 0.982 435 D CA 1.104 55.136 54.000 0.054 0.000 0.828 435 D CB -0.346 40.472 40.800 0.029 0.000 0.967 435 D HN 0.384 nan 8.370 nan 0.000 0.464 436 A N 1.084 123.940 122.820 0.059 0.000 1.908 436 A HA -0.175 4.145 4.320 0.000 0.000 0.218 436 A C 2.183 179.881 177.584 0.189 0.000 1.181 436 A CA 1.098 53.196 52.037 0.102 0.000 0.627 436 A CB -0.726 18.289 19.000 0.025 0.000 0.818 436 A HN 0.247 nan 8.150 nan 0.000 0.445 437 L N 0.047 121.336 121.223 0.110 0.000 2.017 437 L HA -0.126 4.214 4.340 0.000 0.000 0.208 437 L C 2.394 179.333 176.870 0.114 0.000 1.073 437 L CA 2.095 56.992 54.840 0.094 0.000 0.745 437 L CB -0.696 41.394 42.059 0.053 0.000 0.894 437 L HN 0.160 nan 8.230 nan 0.000 0.432 438 V N -0.963 119.021 119.914 0.116 0.000 2.252 438 V HA -0.351 3.770 4.120 0.000 0.000 0.249 438 V C 2.195 178.380 176.094 0.151 0.000 1.056 438 V CA 2.377 64.742 62.300 0.109 0.000 1.022 438 V CB -1.185 30.698 31.823 0.101 0.000 0.641 438 V HN 0.796 nan 8.190 nan 0.000 0.445 439 W N 0.573 121.875 121.300 0.004 0.000 2.317 439 W HA -0.241 4.419 4.660 0.000 0.000 0.318 439 W C 2.387 178.909 176.519 0.006 0.000 1.227 439 W CA 2.488 59.836 57.345 0.004 0.000 1.269 439 W CB -0.639 28.822 29.460 0.002 0.000 1.155 439 W HN 0.052 nan 8.180 nan 0.000 0.484 440 V N 1.295 121.301 119.914 0.153 0.000 2.380 440 V HA -0.348 3.772 4.120 0.000 0.000 0.251 440 V C 2.175 178.197 176.094 -0.121 0.000 1.063 440 V CA 2.163 64.427 62.300 -0.060 0.000 1.055 440 V CB -0.863 31.011 31.823 0.085 0.000 0.657 440 V HN 0.273 nan 8.190 nan 0.000 0.455 441 I N 0.114 120.658 120.570 -0.042 0.000 2.353 441 I HA -0.155 4.015 4.170 0.000 0.000 0.248 441 I C 2.642 178.709 176.117 -0.084 0.000 1.119 441 I CA 1.181 62.456 61.300 -0.042 0.000 1.417 441 I CB -0.577 37.424 38.000 0.002 0.000 1.078 441 I HN 0.279 nan 8.210 nan 0.000 0.421 442 A N 1.161 123.916 122.820 -0.109 0.000 1.902 442 A HA -0.205 4.116 4.320 0.000 0.000 0.217 442 A C 2.168 179.636 177.584 -0.194 0.000 1.181 442 A CA 1.500 53.462 52.037 -0.125 0.000 0.623 442 A CB -0.445 18.492 19.000 -0.104 0.000 0.818 442 A HN 0.336 nan 8.150 nan 0.000 0.443 443 K N 0.825 121.020 120.400 -0.341 0.000 2.555 443 K HA -0.040 4.280 4.320 0.000 0.000 0.193 443 K C 1.830 178.310 176.600 -0.201 0.000 1.032 443 K CA 0.899 56.983 56.287 -0.338 0.000 1.004 443 K CB -0.144 32.015 32.500 -0.568 0.000 0.804 443 K HN 0.666 nan 8.250 nan 0.000 0.496 444 S N -0.401 115.212 115.700 -0.145 0.000 2.481 444 S HA -0.003 4.467 4.470 0.000 0.000 0.231 444 S C 1.682 176.243 174.600 -0.065 0.000 0.996 444 S CA 0.839 58.989 58.200 -0.084 0.000 0.942 444 S CB -0.100 63.069 63.200 -0.052 0.000 0.768 444 S HN 0.473 nan 8.310 nan 0.000 0.520 445 G N 1.926 110.681 108.800 -0.073 0.000 2.336 445 G HA2 -0.307 3.653 3.960 0.000 0.000 0.233 445 G HA3 -0.307 3.653 3.960 0.000 0.000 0.233 445 G C 0.337 175.215 174.900 -0.036 0.000 1.053 445 G CA -0.054 45.014 45.100 -0.053 0.000 0.625 445 G HN 1.133 nan 8.290 nan 0.000 0.511 446 I N 1.538 122.090 120.570 -0.030 0.000 3.366 446 I HA 0.423 4.594 4.170 0.000 0.000 0.283 446 I C 1.245 177.351 176.117 -0.018 0.000 1.290 446 I CA 0.006 61.294 61.300 -0.020 0.000 1.353 446 I CB 0.067 38.059 38.000 -0.014 0.000 1.343 446 I HN 0.704 nan 8.210 nan 0.000 0.607 447 S N 2.256 117.949 115.700 -0.012 0.000 2.587 447 S HA -0.005 4.466 4.470 0.000 0.000 0.260 447 S C 1.200 175.795 174.600 -0.008 0.000 1.353 447 S CA 0.083 58.277 58.200 -0.009 0.000 0.995 447 S CB 1.286 64.482 63.200 -0.006 0.000 0.912 447 S HN 0.858 nan 8.310 nan 0.000 0.568 448 S N 0.860 116.557 115.700 -0.005 0.000 2.356 448 S HA -0.207 4.263 4.470 0.000 0.000 0.223 448 S C 2.131 176.731 174.600 0.001 0.000 1.032 448 S CA 1.680 59.880 58.200 -0.001 0.000 1.005 448 S CB -0.937 62.264 63.200 0.002 0.000 0.867 448 S HN 0.888 nan 8.310 nan 0.000 0.449 449 Q N -0.304 119.497 119.800 0.000 0.000 2.364 449 Q HA -0.028 4.313 4.340 0.000 0.000 0.207 449 Q C 2.155 178.155 176.000 0.000 0.000 0.970 449 Q CA 1.399 57.203 55.803 0.001 0.000 0.888 449 Q CB -0.794 27.944 28.738 0.000 0.000 0.951 449 Q HN 0.718 nan 8.270 nan 0.000 0.469 450 Q N 1.793 121.592 119.800 -0.001 0.000 2.049 450 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 450 Q C 1.866 177.866 176.000 0.000 0.000 0.971 450 Q CA 1.637 57.439 55.803 -0.002 0.000 0.833 450 Q CB -0.826 27.909 28.738 -0.004 0.000 0.896 450 Q HN 0.725 nan 8.270 nan 0.000 0.434 451 Q N 0.109 119.909 119.800 -0.000 0.000 2.061 451 Q HA -0.135 4.206 4.340 0.000 0.000 0.204 451 Q C 2.585 178.590 176.000 0.009 0.000 0.984 451 Q CA 1.768 57.572 55.803 0.003 0.000 0.846 451 Q CB -0.175 28.563 28.738 0.001 0.000 0.902 451 Q HN 0.628 nan 8.270 nan 0.000 0.421 452 S N 0.589 116.294 115.700 0.008 0.000 2.359 452 S HA -0.228 4.243 4.470 0.000 0.000 0.222 452 S C 1.872 176.477 174.600 0.008 0.000 1.038 452 S CA 1.628 59.834 58.200 0.010 0.000 1.051 452 S CB -0.282 62.923 63.200 0.008 0.000 0.944 452 S HN 0.278 nan 8.310 nan 0.000 0.433 453 M N 1.477 121.080 119.600 0.004 0.000 2.106 453 M HA -0.134 4.346 4.480 0.000 0.000 0.259 453 M C 1.934 178.234 176.300 0.001 0.000 1.068 453 M CA 1.609 56.910 55.300 0.001 0.000 1.100 453 M CB -0.313 32.286 32.600 -0.002 0.000 1.351 453 M HN 0.176 nan 8.290 nan 0.000 0.404 454 R N -0.651 119.853 120.500 0.006 0.000 2.062 454 R HA -0.159 4.182 4.340 0.000 0.000 0.231 454 R C 2.099 178.410 176.300 0.019 0.000 1.136 454 R CA 1.772 57.879 56.100 0.012 0.000 0.948 454 R CB -0.656 29.654 30.300 0.017 0.000 0.845 454 R HN 0.429 nan 8.270 nan 0.000 0.430 455 L N 0.900 122.136 121.223 0.022 0.000 2.013 455 L HA -0.166 4.175 4.340 0.000 0.000 0.212 455 L C 2.274 179.158 176.870 0.023 0.000 1.073 455 L CA 2.298 57.155 54.840 0.028 0.000 0.753 455 L CB -0.841 41.235 42.059 0.028 0.000 0.890 455 L HN 0.311 nan 8.230 nan 0.000 0.432 456 A N -0.460 122.368 122.820 0.013 0.000 1.883 456 A HA -0.266 4.054 4.320 0.000 0.000 0.217 456 A C 2.118 179.699 177.584 -0.005 0.000 1.186 456 A CA 2.071 54.112 52.037 0.006 0.000 0.624 456 A CB -0.872 18.129 19.000 0.002 0.000 0.822 456 A HN 0.643 nan 8.150 nan 0.000 0.444 457 N N 0.188 118.879 118.700 -0.015 0.000 2.069 457 N HA -0.119 4.621 4.740 0.000 0.000 0.191 457 N C 1.734 177.212 175.510 -0.055 0.000 1.031 457 N CA 1.509 54.531 53.050 -0.047 0.000 0.852 457 N CB -0.607 37.851 38.487 -0.048 0.000 1.018 457 N HN 0.508 nan 8.380 nan 0.000 0.423 458 L N 0.914 122.143 121.223 0.009 0.000 2.043 458 L HA -0.155 4.185 4.340 0.000 0.000 0.212 458 L C 2.246 179.156 176.870 0.066 0.000 1.075 458 L CA 0.955 55.843 54.840 0.080 0.000 0.752 458 L CB -0.423 41.709 42.059 0.122 0.000 0.891 458 L HN 0.163 nan 8.230 nan 0.000 0.432 459 L N -1.226 120.020 121.223 0.038 0.000 2.156 459 L HA -0.211 4.129 4.340 0.000 0.000 0.208 459 L C 2.562 179.446 176.870 0.024 0.000 1.095 459 L CA 0.915 55.780 54.840 0.042 0.000 0.770 459 L CB -0.330 41.750 42.059 0.035 0.000 0.914 459 L HN 0.388 nan 8.230 nan 0.000 0.439 460 M N 0.138 119.726 119.600 -0.020 0.000 2.067 460 M HA -0.219 4.261 4.480 0.000 0.000 0.260 460 M C 2.252 178.485 176.300 -0.112 0.000 1.069 460 M CA 1.854 57.137 55.300 -0.029 0.000 1.117 460 M CB -0.025 32.537 32.600 -0.064 0.000 1.334 460 M HN 0.154 nan 8.290 nan 0.000 0.407 461 L N 0.194 121.231 121.223 -0.310 0.000 2.079 461 L HA -0.242 4.098 4.340 0.000 0.000 0.210 461 L C 2.465 179.277 176.870 -0.097 0.000 1.081 461 L CA 1.070 55.581 54.840 -0.548 0.000 0.752 461 L CB -0.798 40.711 42.059 -0.917 0.000 0.896 461 L HN 0.446 nan 8.230 nan 0.000 0.433 462 L N -0.817 120.456 121.223 0.082 0.000 2.012 462 L HA -0.269 4.071 4.340 0.000 0.000 0.210 462 L C 2.770 179.737 176.870 0.161 0.000 1.073 462 L CA 1.370 56.311 54.840 0.168 0.000 0.748 462 L CB -0.437 41.701 42.059 0.132 0.000 0.891 462 L HN 0.224 nan 8.230 nan 0.000 0.431 463 S N -1.351 114.446 115.700 0.161 0.000 2.407 463 S HA -0.242 4.228 4.470 0.000 0.000 0.235 463 S C 1.690 176.427 174.600 0.227 0.000 1.036 463 S CA 1.318 59.622 58.200 0.174 0.000 1.013 463 S CB -0.331 62.957 63.200 0.146 0.000 0.820 463 S HN 0.475 nan 8.310 nan 0.000 0.476 464 H N 0.581 119.666 119.070 0.026 0.000 2.276 464 H HA 0.028 4.584 4.556 0.001 0.000 0.301 464 H C 2.255 177.640 175.328 0.095 0.000 1.073 464 H CA 1.371 57.443 56.048 0.040 0.000 1.311 464 H CB -1.039 28.720 29.762 -0.005 0.000 1.379 464 H HN 0.173 nan 8.280 nan 0.000 0.494 465 V N 1.003 121.064 119.914 0.246 0.000 2.317 465 V HA -0.331 3.789 4.120 0.000 0.000 0.251 465 V C 2.530 178.687 176.094 0.106 0.000 1.065 465 V CA 2.304 64.701 62.300 0.163 0.000 1.049 465 V CB -0.562 31.360 31.823 0.165 0.000 0.651 465 V HN 0.354 nan 8.190 nan 0.000 0.450 466 R N -0.916 119.654 120.500 0.117 0.000 2.096 466 R HA -0.208 4.133 4.340 0.000 0.000 0.235 466 R C 2.388 178.733 176.300 0.076 0.000 1.127 466 R CA 1.923 58.069 56.100 0.075 0.000 0.968 466 R CB -0.315 30.037 30.300 0.087 0.000 0.861 466 R HN 0.636 nan 8.270 nan 0.000 0.440 467 H N -0.181 118.895 119.070 0.010 0.000 2.389 467 H HA 0.067 4.623 4.556 0.000 0.000 0.299 467 H C 1.752 177.074 175.328 -0.010 0.000 1.081 467 H CA 1.781 57.821 56.048 -0.013 0.000 1.345 467 H CB -0.003 29.732 29.762 -0.046 0.000 1.393 467 H HN 0.380 nan 8.280 nan 0.000 0.520 468 A N -0.208 122.666 122.820 0.090 0.000 1.841 468 A HA -0.183 4.137 4.320 0.000 0.000 0.214 468 A C 2.599 180.173 177.584 -0.016 0.000 1.195 468 A CA 2.033 54.094 52.037 0.041 0.000 0.611 468 A CB -1.182 17.858 19.000 0.065 0.000 0.835 468 A HN 0.576 nan 8.150 nan 0.000 0.443 469 S N 0.420 116.098 115.700 -0.036 0.000 2.420 469 S HA -0.231 4.239 4.470 0.000 0.000 0.237 469 S C 1.716 176.250 174.600 -0.110 0.000 1.023 469 S CA 1.567 59.707 58.200 -0.101 0.000 0.991 469 S CB -0.745 62.370 63.200 -0.141 0.000 0.792 469 S HN 0.570 nan 8.310 nan 0.000 0.488 470 N N 1.914 120.553 118.700 -0.102 0.000 2.106 470 N HA -0.028 4.713 4.740 0.000 0.000 0.188 470 N C 1.694 177.152 175.510 -0.087 0.000 1.029 470 N CA 1.434 54.416 53.050 -0.114 0.000 0.848 470 N CB -0.501 37.879 38.487 -0.180 0.000 1.007 470 N HN 0.405 nan 8.380 nan 0.000 0.423 471 K N 0.760 121.102 120.400 -0.097 0.000 2.020 471 K HA -0.069 4.251 4.320 0.000 0.000 0.212 471 K C 1.970 178.585 176.600 0.025 0.000 1.050 471 K CA 1.619 57.876 56.287 -0.051 0.000 0.929 471 K CB -1.035 31.437 32.500 -0.047 0.000 0.714 471 K HN 0.238 nan 8.250 nan 0.000 0.443 472 G N 0.205 109.027 108.800 0.036 0.000 2.469 472 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 472 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 472 G C 1.366 176.334 174.900 0.113 0.000 1.136 472 G CA 1.195 46.361 45.100 0.111 0.000 0.759 472 G HN 0.154 nan 8.290 nan 0.000 0.562 473 M N 1.051 120.671 119.600 0.033 0.000 2.064 473 M HA -0.015 4.465 4.480 0.000 0.000 0.260 473 M C 2.615 178.968 176.300 0.089 0.000 1.073 473 M CA 1.704 57.037 55.300 0.054 0.000 1.124 473 M CB -1.404 31.200 32.600 0.007 0.000 1.326 473 M HN 0.649 nan 8.290 nan 0.000 0.410 474 E N -0.909 119.331 120.200 0.067 0.000 2.219 474 E HA -0.273 4.078 4.350 0.000 0.000 0.198 474 E C 1.920 178.601 176.600 0.134 0.000 0.998 474 E CA 1.595 58.038 56.400 0.073 0.000 0.818 474 E CB -0.792 28.929 29.700 0.036 0.000 0.741 474 E HN 0.693 nan 8.360 nan 0.000 0.477 475 H N 0.847 119.935 119.070 0.030 0.000 2.326 475 H HA -0.022 4.534 4.556 0.000 0.000 0.301 475 H C 2.097 177.459 175.328 0.056 0.000 1.081 475 H CA 1.285 57.358 56.048 0.042 0.000 1.334 475 H CB 0.076 29.870 29.762 0.053 0.000 1.385 475 H HN 0.209 nan 8.280 nan 0.000 0.504 476 L N 1.279 122.538 121.223 0.061 0.000 2.549 476 L HA -0.098 4.243 4.340 0.000 0.000 0.229 476 L C 2.394 179.284 176.870 0.034 0.000 1.158 476 L CA 0.384 55.222 54.840 -0.004 0.000 0.842 476 L CB -0.110 41.998 42.059 0.081 0.000 0.952 476 L HN 0.320 nan 8.230 nan 0.000 0.452 477 L N -1.569 119.692 121.223 0.063 0.000 2.653 477 L HA 0.332 4.673 4.340 0.000 0.000 0.232 477 L C 1.075 177.976 176.870 0.052 0.000 1.169 477 L CA 0.982 55.856 54.840 0.057 0.000 0.951 477 L CB -1.789 40.306 42.059 0.061 0.000 1.181 477 L HN 0.498 nan 8.230 nan 0.000 0.460 478 N N -1.211 117.519 118.700 0.050 0.000 2.628 478 N HA 0.825 5.565 4.740 0.000 0.000 0.299 478 N C -0.329 175.195 175.510 0.024 0.000 1.834 478 N CA 1.189 54.272 53.050 0.055 0.000 0.871 478 N CB 0.597 39.147 38.487 0.105 0.000 1.377 478 N HN 1.819 nan 8.380 nan 0.000 0.493 486 P HA 0.572 nan 4.420 nan 0.000 0.287 486 P C 0.839 178.094 177.300 -0.075 0.000 1.281 486 P CA -0.354 62.725 63.100 -0.035 0.000 0.781 486 P CB 1.668 33.354 31.700 -0.023 0.000 0.903 487 V N 1.619 121.474 119.914 -0.098 0.000 2.568 487 V HA -0.342 3.778 4.120 0.000 0.000 0.253 487 V C 2.591 178.482 176.094 -0.339 0.000 1.072 487 V CA 2.636 64.799 62.300 -0.228 0.000 1.084 487 V CB -2.111 29.532 31.823 -0.300 0.000 0.676 487 V HN 0.662 nan 8.190 nan 0.000 0.469 488 Y N 0.921 121.082 120.300 -0.233 0.000 2.014 488 Y HA -0.421 4.130 4.550 0.000 0.000 0.270 488 Y C 2.356 178.158 175.900 -0.165 0.000 1.145 488 Y CA 2.579 60.560 58.100 -0.197 0.000 1.106 488 Y CB -1.638 36.794 38.460 -0.047 0.000 0.968 488 Y HN 0.424 nan 8.280 nan 0.000 0.484 489 D N 0.088 120.429 120.400 -0.100 0.000 2.149 489 D HA -0.204 4.436 4.640 0.000 0.000 0.194 489 D C 1.915 178.159 176.300 -0.094 0.000 1.001 489 D CA 1.757 55.712 54.000 -0.074 0.000 0.849 489 D CB -0.471 40.299 40.800 -0.050 0.000 0.939 489 D HN 0.571 nan 8.370 nan 0.000 0.449 490 L N -0.260 120.889 121.223 -0.123 0.000 2.079 490 L HA -0.151 4.189 4.340 0.000 0.000 0.210 490 L C 2.210 178.994 176.870 -0.144 0.000 1.081 490 L CA 0.519 55.285 54.840 -0.124 0.000 0.752 490 L CB -0.296 41.681 42.059 -0.137 0.000 0.896 490 L HN 0.143 nan 8.230 nan 0.000 0.433 491 L N -0.576 120.518 121.223 -0.216 0.000 2.095 491 L HA -0.087 4.253 4.340 0.000 0.000 0.204 491 L C 2.242 179.041 176.870 -0.117 0.000 1.080 491 L CA 1.448 56.161 54.840 -0.211 0.000 0.759 491 L CB -0.280 41.549 42.059 -0.384 0.000 0.914 491 L HN 0.062 nan 8.230 nan 0.000 0.439 492 L N 0.005 121.168 121.223 -0.099 0.000 2.127 492 L HA -0.188 4.152 4.340 0.000 0.000 0.211 492 L C 2.918 179.768 176.870 -0.034 0.000 1.089 492 L CA 1.587 56.398 54.840 -0.048 0.000 0.757 492 L CB -1.084 40.955 42.059 -0.034 0.000 0.899 492 L HN 0.502 nan 8.230 nan 0.000 0.434 493 E N -0.009 120.164 120.200 -0.045 0.000 2.046 493 E HA -0.194 4.156 4.350 0.000 0.000 0.190 493 E C 2.012 178.596 176.600 -0.027 0.000 0.982 493 E CA 1.337 57.718 56.400 -0.032 0.000 0.800 493 E CB -0.603 29.076 29.700 -0.036 0.000 0.756 493 E HN 0.475 nan 8.360 nan 0.000 0.449 494 M N -0.006 119.572 119.600 -0.038 0.000 2.213 494 M HA -0.015 4.466 4.480 0.000 0.000 0.263 494 M C 2.567 178.862 176.300 -0.008 0.000 1.062 494 M CA 1.196 56.481 55.300 -0.026 0.000 1.105 494 M CB -0.312 32.266 32.600 -0.036 0.000 1.385 494 M HN 0.263 nan 8.290 nan 0.000 0.417 495 L N -0.362 120.857 121.223 -0.007 0.000 2.027 495 L HA -0.204 4.136 4.340 0.000 0.000 0.206 495 L C 1.877 178.755 176.870 0.013 0.000 1.074 495 L CA 1.346 56.194 54.840 0.013 0.000 0.745 495 L CB -0.869 41.200 42.059 0.016 0.000 0.898 495 L HN 0.313 nan 8.230 nan 0.000 0.433 496 N N 0.183 118.886 118.700 0.005 0.000 2.205 496 N HA -0.084 4.656 4.740 0.000 0.000 0.186 496 N C 0.865 176.378 175.510 0.006 0.000 1.015 496 N CA 0.889 53.943 53.050 0.007 0.000 0.862 496 N CB -0.149 38.340 38.487 0.002 0.000 0.986 496 N HN 0.353 nan 8.380 nan 0.000 0.429 497 A N 0.000 122.821 122.820 0.002 0.000 2.254 497 A HA 0.000 4.320 4.320 0.000 0.000 0.244 497 A CA 0.000 52.038 52.037 0.002 0.000 0.836 497 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486