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 2fsz_1_B DATA FIRST_RESID 260 DATA SEQUENCE LDALSPEQLV LTLLEAEPPH VLISRPSAPF TEASMMMSLT KLADKELVHM DATA SEQUENCE ISWAKKIPGF VELSLFDQVR LLESSWMEVL MMGLMWRSID HPGKLIFAPD DATA SEQUENCE LVLDRDEGKS VEGILEIFDM LLATTSRFRE LKLQHKEYLC VKAMILLNSS DATA SEQUENCE MXXXXXXXXX XXXSRKLAHL LNAVTDALVW VIAKSGISSQ QQSMRLANLL DATA SEQUENCE MLLSHVRHAS NKGMEHLLNM XXXNVVPVYD LLLEMLNAHV LR 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 260 L HA 0.000 nan 4.340 nan 0.000 0.249 260 L C 0.000 176.866 176.870 -0.006 0.000 1.165 260 L CA 0.000 54.859 54.840 0.031 0.000 0.813 260 L CB 0.000 42.071 42.059 0.020 0.000 0.961 261 D N 1.896 122.281 120.400 -0.024 0.000 2.123 261 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 261 D C 1.812 178.072 176.300 -0.067 0.000 0.976 261 D CA 1.684 55.654 54.000 -0.049 0.000 0.831 261 D CB 0.454 41.228 40.800 -0.043 0.000 0.974 261 D HN 0.515 nan 8.370 nan 0.000 0.469 262 A N 0.506 123.294 122.820 -0.054 0.000 2.186 262 A HA -0.061 4.258 4.320 -0.000 0.000 0.219 262 A C 2.141 179.675 177.584 -0.084 0.000 1.159 262 A CA 0.636 52.636 52.037 -0.063 0.000 0.680 262 A CB -0.409 18.563 19.000 -0.047 0.000 0.787 262 A HN 0.399 nan 8.150 nan 0.000 0.467 263 L N -0.290 120.880 121.223 -0.088 0.000 2.910 263 L HA 0.163 4.503 4.340 -0.000 0.000 0.252 263 L C 0.076 176.867 176.870 -0.132 0.000 1.195 263 L CA -0.351 54.418 54.840 -0.119 0.000 1.003 263 L CB 0.411 42.388 42.059 -0.137 0.000 1.328 263 L HN 0.119 nan 8.230 nan 0.000 0.540 264 S N 0.434 116.049 115.700 -0.143 0.000 2.584 264 S HA 0.199 4.668 4.470 -0.000 0.000 0.273 264 S C -1.443 172.979 174.600 -0.296 0.000 1.311 264 S CA -1.062 57.023 58.200 -0.192 0.000 1.034 264 S CB 1.476 64.565 63.200 -0.184 0.000 0.939 264 S HN -0.048 nan 8.310 nan 0.000 0.513 265 P HA -0.254 nan 4.420 nan 0.000 0.221 265 P C 1.335 178.139 177.300 -0.827 0.000 1.160 265 P CA 1.418 64.148 63.100 -0.617 0.000 0.933 265 P CB 0.177 31.303 31.700 -0.957 0.000 0.793 266 E N -1.310 118.260 120.200 -1.050 0.000 2.152 266 E HA -0.204 4.145 4.350 -0.000 0.000 0.192 266 E C 2.029 178.441 176.600 -0.313 0.000 0.983 266 E CA 0.793 56.742 56.400 -0.751 0.000 0.818 266 E CB -0.160 29.217 29.700 -0.540 0.000 0.758 266 E HN 0.208 nan 8.360 nan 0.000 0.467 267 Q N 0.343 119.983 119.800 -0.267 0.000 2.016 267 Q HA -0.163 4.176 4.340 -0.000 0.000 0.200 267 Q C 2.388 178.309 176.000 -0.132 0.000 0.978 267 Q CA 0.809 56.519 55.803 -0.156 0.000 0.833 267 Q CB -0.677 27.978 28.738 -0.138 0.000 0.895 267 Q HN 0.295 nan 8.270 nan 0.000 0.427 268 L N 0.913 122.043 121.223 -0.156 0.000 2.012 268 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 268 L C 2.344 179.159 176.870 -0.093 0.000 1.073 268 L CA 1.409 56.175 54.840 -0.123 0.000 0.748 268 L CB -0.765 41.215 42.059 -0.132 0.000 0.891 268 L HN -0.030 nan 8.230 nan 0.000 0.431 269 V N -0.405 119.454 119.914 -0.092 0.000 2.324 269 V HA -0.306 3.813 4.120 -0.000 0.000 0.250 269 V C 2.529 178.620 176.094 -0.005 0.000 1.060 269 V CA 1.891 64.182 62.300 -0.016 0.000 1.042 269 V CB -0.770 31.108 31.823 0.091 0.000 0.650 269 V HN 0.567 nan 8.190 nan 0.000 0.450 270 L N 0.112 121.324 121.223 -0.019 0.000 2.017 270 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 270 L C 2.468 179.335 176.870 -0.006 0.000 1.073 270 L CA 2.699 57.539 54.840 -0.001 0.000 0.745 270 L CB -1.080 40.970 42.059 -0.015 0.000 0.894 270 L HN 0.384 nan 8.230 nan 0.000 0.432 271 T N 0.057 114.592 114.554 -0.030 0.000 2.746 271 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 271 T C 1.975 176.663 174.700 -0.020 0.000 1.039 271 T CA 1.833 63.914 62.100 -0.031 0.000 1.142 271 T CB -0.393 68.441 68.868 -0.058 0.000 0.866 271 T HN 0.317 nan 8.240 nan 0.000 0.444 272 L N 0.346 121.553 121.223 -0.027 0.000 2.141 272 L HA 0.026 4.365 4.340 -0.000 0.000 0.209 272 L C 2.429 179.313 176.870 0.023 0.000 1.094 272 L CA 0.808 55.648 54.840 -0.001 0.000 0.763 272 L CB -0.648 41.389 42.059 -0.036 0.000 0.908 272 L HN 0.249 nan 8.230 nan 0.000 0.437 273 L N 0.160 121.394 121.223 0.018 0.000 2.127 273 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 273 L C 2.269 179.193 176.870 0.091 0.000 1.089 273 L CA 1.509 56.388 54.840 0.065 0.000 0.757 273 L CB -0.308 41.797 42.059 0.076 0.000 0.899 273 L HN 0.455 nan 8.230 nan 0.000 0.434 274 E N -1.031 119.207 120.200 0.064 0.000 2.498 274 E HA 0.151 4.501 4.350 -0.000 0.000 0.203 274 E C 1.573 178.216 176.600 0.070 0.000 1.013 274 E CA 0.542 56.980 56.400 0.062 0.000 0.927 274 E CB 0.266 29.990 29.700 0.041 0.000 1.012 274 E HN 0.294 nan 8.360 nan 0.000 0.482 275 A N 1.279 124.155 122.820 0.094 0.000 2.195 275 A HA 0.018 4.338 4.320 -0.000 0.000 0.210 275 A C 0.768 178.499 177.584 0.244 0.000 1.165 275 A CA -0.157 51.966 52.037 0.144 0.000 0.806 275 A CB -0.026 19.043 19.000 0.114 0.000 0.847 275 A HN 0.029 nan 8.150 nan 0.000 0.482 276 E N 1.657 121.958 120.200 0.167 0.000 2.708 276 E HA 0.058 4.407 4.350 -0.000 0.000 0.260 276 E C -2.136 174.499 176.600 0.058 0.000 0.937 276 E CA -0.775 55.683 56.400 0.097 0.000 0.953 276 E CB 0.007 29.773 29.700 0.111 0.000 0.915 276 E HN 0.311 nan 8.360 nan 0.000 0.487 277 P HA 0.132 nan 4.420 nan 0.000 0.272 277 P C -2.318 174.909 177.300 -0.122 0.000 1.254 277 P CA -0.873 62.174 63.100 -0.089 0.000 0.795 277 P CB -0.216 31.409 31.700 -0.126 0.000 1.022 278 P HA 0.198 nan 4.420 nan 0.000 0.282 278 P C -0.689 176.563 177.300 -0.081 0.000 1.249 278 P CA -0.184 62.811 63.100 -0.175 0.000 0.806 278 P CB 0.475 32.029 31.700 -0.244 0.000 0.984 279 H N 0.245 119.289 119.070 -0.043 0.000 2.815 279 H HA 0.200 4.756 4.556 -0.000 0.000 0.350 279 H C -0.270 175.095 175.328 0.062 0.000 1.080 279 H CA 0.440 56.498 56.048 0.017 0.000 1.433 279 H CB 0.334 30.111 29.762 0.025 0.000 1.432 279 H HN -0.006 nan 8.280 nan 0.000 0.592 280 V N 6.617 126.517 119.914 -0.023 0.000 2.394 280 V HA 0.206 4.326 4.120 -0.000 0.000 0.282 280 V C 0.123 176.254 176.094 0.063 0.000 1.031 280 V CA -0.681 61.665 62.300 0.076 0.000 0.881 280 V CB 1.162 33.035 31.823 0.082 0.000 0.982 280 V HN 0.541 nan 8.190 nan 0.000 0.451 281 L N 5.601 126.880 121.223 0.093 0.000 2.360 281 L HA 0.730 5.070 4.340 -0.000 0.000 0.271 281 L C -0.426 176.486 176.870 0.070 0.000 1.057 281 L CA -0.552 54.342 54.840 0.090 0.000 0.803 281 L CB 1.738 43.851 42.059 0.089 0.000 1.207 281 L HN 0.572 nan 8.230 nan 0.000 0.445 282 I N 0.713 121.325 120.570 0.071 0.000 2.739 282 I HA 0.211 4.380 4.170 -0.000 0.000 0.288 282 I C -1.329 174.832 176.117 0.072 0.000 1.582 282 I CA 0.189 61.526 61.300 0.063 0.000 1.035 282 I CB 2.225 40.261 38.000 0.060 0.000 1.432 282 I HN 0.581 nan 8.210 nan 0.000 0.444 283 S N 5.168 120.904 115.700 0.060 0.000 2.566 283 S HA 0.685 5.155 4.470 -0.000 0.000 0.298 283 S C -0.330 174.304 174.600 0.057 0.000 1.083 283 S CA -0.741 57.495 58.200 0.059 0.000 0.978 283 S CB 1.440 64.661 63.200 0.035 0.000 1.073 283 S HN 0.641 nan 8.310 nan 0.000 0.491 284 R N 1.748 122.283 120.500 0.059 0.000 2.924 284 R HA 0.257 4.597 4.340 -0.000 0.000 0.272 284 R C -2.208 174.023 176.300 -0.115 0.000 1.012 284 R CA -0.677 55.420 56.100 -0.006 0.000 1.171 284 R CB -0.778 29.476 30.300 -0.078 0.000 1.086 284 R HN 0.416 nan 8.270 nan 0.000 0.489 285 P HA 0.169 nan 4.420 nan 0.000 0.304 285 P C 0.084 177.259 177.300 -0.208 0.000 1.310 285 P CA -0.711 62.272 63.100 -0.196 0.000 0.796 285 P CB 1.077 32.669 31.700 -0.180 0.000 1.297 286 S N -0.091 115.528 115.700 -0.135 0.000 2.436 286 S HA -0.064 4.406 4.470 -0.000 0.000 0.215 286 S C 1.074 175.595 174.600 -0.133 0.000 1.047 286 S CA 1.157 59.292 58.200 -0.109 0.000 1.086 286 S CB -1.230 61.927 63.200 -0.070 0.000 1.072 286 S HN 0.625 nan 8.310 nan 0.000 0.411 287 A N 2.582 125.333 122.820 -0.115 0.000 2.433 287 A HA 0.394 4.713 4.320 -0.000 0.000 0.250 287 A C -2.032 175.461 177.584 -0.153 0.000 1.113 287 A CA -0.516 51.460 52.037 -0.102 0.000 0.794 287 A CB -0.868 18.093 19.000 -0.065 0.000 1.067 287 A HN 0.639 nan 8.150 nan 0.000 0.510 288 P HA 0.216 nan 4.420 nan 0.000 0.276 288 P C -0.595 176.683 177.300 -0.037 0.000 1.230 288 P CA -0.153 62.901 63.100 -0.077 0.000 0.776 288 P CB 0.171 31.864 31.700 -0.012 0.000 0.888 289 F N 1.606 121.557 119.950 0.002 0.000 2.623 289 F HA -0.034 4.493 4.527 -0.000 0.000 0.381 289 F C 1.619 177.415 175.800 -0.007 0.000 1.081 289 F CA 1.386 59.384 58.000 -0.003 0.000 1.293 289 F CB -0.226 38.775 39.000 0.002 0.000 1.006 289 F HN 0.275 nan 8.300 nan 0.000 0.578 290 T N 2.214 116.933 114.554 0.274 0.000 2.762 290 T HA 0.174 4.524 4.350 -0.000 0.000 0.272 290 T C 1.046 175.802 174.700 0.094 0.000 0.982 290 T CA -0.643 61.535 62.100 0.130 0.000 1.013 290 T CB 1.626 70.544 68.868 0.084 0.000 1.309 290 T HN 0.669 nan 8.240 nan 0.000 0.572 291 E N -0.118 120.105 120.200 0.039 0.000 2.112 291 E HA 0.006 4.355 4.350 -0.000 0.000 0.190 291 E C 2.093 178.694 176.600 0.002 0.000 0.979 291 E CA 0.909 57.307 56.400 -0.003 0.000 0.814 291 E CB -0.161 29.536 29.700 -0.005 0.000 0.762 291 E HN 0.602 nan 8.360 nan 0.000 0.460 292 A N 0.957 123.794 122.820 0.028 0.000 1.841 292 A HA -0.201 4.119 4.320 -0.000 0.000 0.214 292 A C 2.364 179.980 177.584 0.052 0.000 1.195 292 A CA 2.142 54.196 52.037 0.028 0.000 0.611 292 A CB -1.044 17.974 19.000 0.029 0.000 0.835 292 A HN 0.426 nan 8.150 nan 0.000 0.443 293 S N -0.355 115.407 115.700 0.105 0.000 2.365 293 S HA -0.312 4.157 4.470 -0.000 0.000 0.225 293 S C 2.010 176.755 174.600 0.242 0.000 1.039 293 S CA 2.215 60.520 58.200 0.174 0.000 1.033 293 S CB -0.703 62.620 63.200 0.205 0.000 0.887 293 S HN 0.527 nan 8.310 nan 0.000 0.447 294 M N 1.145 120.854 119.600 0.181 0.000 2.082 294 M HA -0.033 4.447 4.480 -0.000 0.000 0.258 294 M C 2.279 178.475 176.300 -0.174 0.000 1.071 294 M CA 2.128 57.296 55.300 -0.219 0.000 1.103 294 M CB -0.651 31.729 32.600 -0.366 0.000 1.307 294 M HN 0.376 nan 8.290 nan 0.000 0.409 295 M N -0.163 119.370 119.600 -0.111 0.000 2.117 295 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 295 M C 2.173 178.439 176.300 -0.058 0.000 1.065 295 M CA 2.107 57.347 55.300 -0.100 0.000 1.114 295 M CB -0.670 31.888 32.600 -0.070 0.000 1.361 295 M HN 0.606 nan 8.290 nan 0.000 0.408 296 M N -0.495 119.097 119.600 -0.014 0.000 2.082 296 M HA -0.219 4.261 4.480 -0.000 0.000 0.258 296 M C 1.961 178.261 176.300 0.000 0.000 1.071 296 M CA 2.588 57.891 55.300 0.005 0.000 1.103 296 M CB -0.988 31.631 32.600 0.032 0.000 1.307 296 M HN 0.262 nan 8.290 nan 0.000 0.409 297 S N 0.736 116.450 115.700 0.024 0.000 2.359 297 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 297 S C 1.931 176.499 174.600 -0.053 0.000 1.039 297 S CA 1.921 60.134 58.200 0.021 0.000 1.042 297 S CB -0.867 62.395 63.200 0.104 0.000 0.915 297 S HN 0.619 nan 8.310 nan 0.000 0.439 298 L N 0.975 122.116 121.223 -0.136 0.000 2.191 298 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 298 L C 2.572 179.392 176.870 -0.083 0.000 1.103 298 L CA 1.093 55.817 54.840 -0.193 0.000 0.769 298 L CB -1.020 40.853 42.059 -0.310 0.000 0.908 298 L HN 0.360 nan 8.230 nan 0.000 0.438 299 T N -0.885 113.637 114.554 -0.054 0.000 2.770 299 T HA -0.177 4.173 4.350 -0.000 0.000 0.258 299 T C 1.919 176.605 174.700 -0.023 0.000 1.039 299 T CA 1.065 63.150 62.100 -0.025 0.000 1.143 299 T CB -0.003 68.853 68.868 -0.020 0.000 0.866 299 T HN 0.171 nan 8.240 nan 0.000 0.428 300 K N 0.645 121.032 120.400 -0.022 0.000 2.044 300 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 300 K C 2.223 178.812 176.600 -0.018 0.000 1.049 300 K CA 1.253 57.529 56.287 -0.019 0.000 0.927 300 K CB -0.400 32.096 32.500 -0.008 0.000 0.713 300 K HN 0.155 nan 8.250 nan 0.000 0.443 301 L N 0.619 121.836 121.223 -0.010 0.000 2.017 301 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 301 L C 2.115 178.995 176.870 0.017 0.000 1.073 301 L CA 2.240 57.085 54.840 0.008 0.000 0.745 301 L CB -0.902 41.166 42.059 0.015 0.000 0.894 301 L HN 0.211 nan 8.230 nan 0.000 0.432 302 A N -0.715 122.117 122.820 0.020 0.000 1.902 302 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 302 A C 1.975 179.556 177.584 -0.005 0.000 1.181 302 A CA 1.797 53.862 52.037 0.046 0.000 0.623 302 A CB -0.861 18.189 19.000 0.083 0.000 0.818 302 A HN 0.560 nan 8.150 nan 0.000 0.443 303 D N -0.162 120.212 120.400 -0.043 0.000 2.117 303 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 303 D C 1.923 178.165 176.300 -0.097 0.000 0.987 303 D CA 1.291 55.239 54.000 -0.087 0.000 0.829 303 D CB -0.268 40.482 40.800 -0.084 0.000 0.961 303 D HN 0.471 nan 8.370 nan 0.000 0.460 304 K N 0.641 120.988 120.400 -0.089 0.000 2.009 304 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 304 K C 2.066 178.555 176.600 -0.184 0.000 1.049 304 K CA 1.070 57.260 56.287 -0.160 0.000 0.929 304 K CB -0.095 32.337 32.500 -0.113 0.000 0.714 304 K HN 0.221 nan 8.250 nan 0.000 0.440 305 E N 0.762 120.949 120.200 -0.023 0.000 2.160 305 E HA -0.190 4.159 4.350 -0.000 0.000 0.195 305 E C 2.043 178.682 176.600 0.064 0.000 0.991 305 E CA 0.877 57.329 56.400 0.087 0.000 0.810 305 E CB -0.106 29.643 29.700 0.081 0.000 0.742 305 E HN 0.257 nan 8.360 nan 0.000 0.466 306 L N 0.235 121.456 121.223 -0.005 0.000 2.056 306 L HA -0.157 4.182 4.340 -0.000 0.000 0.207 306 L C 2.461 179.321 176.870 -0.017 0.000 1.078 306 L CA 0.613 55.441 54.840 -0.020 0.000 0.749 306 L CB -0.358 41.625 42.059 -0.127 0.000 0.901 306 L HN 0.026 nan 8.230 nan 0.000 0.433 307 V N -0.488 119.382 119.914 -0.074 0.000 2.332 307 V HA -0.351 3.768 4.120 -0.000 0.000 0.248 307 V C 2.304 178.418 176.094 0.032 0.000 1.055 307 V CA 1.997 64.257 62.300 -0.065 0.000 1.038 307 V CB -0.777 30.958 31.823 -0.147 0.000 0.651 307 V HN 0.497 nan 8.190 nan 0.000 0.450 308 H N -1.283 117.804 119.070 0.028 0.000 2.357 308 H HA -0.152 4.403 4.556 -0.000 0.000 0.301 308 H C 2.306 177.690 175.328 0.094 0.000 1.082 308 H CA 1.659 57.738 56.048 0.051 0.000 1.342 308 H CB -0.044 29.737 29.762 0.031 0.000 1.389 308 H HN 0.303 nan 8.280 nan 0.000 0.511 309 M N 0.677 120.408 119.600 0.218 0.000 2.267 309 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 309 M C 1.272 177.747 176.300 0.292 0.000 1.063 309 M CA 1.162 56.606 55.300 0.239 0.000 1.090 309 M CB 0.108 32.809 32.600 0.169 0.000 1.392 309 M HN 0.254 nan 8.290 nan 0.000 0.422 310 I N -0.468 120.207 120.570 0.175 0.000 2.163 310 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 310 I C 2.294 178.467 176.117 0.093 0.000 1.081 310 I CA 1.289 62.657 61.300 0.113 0.000 1.353 310 I CB -1.617 36.432 38.000 0.082 0.000 1.054 310 I HN 0.249 nan 8.210 nan 0.000 0.407 311 S N -0.081 115.696 115.700 0.128 0.000 2.447 311 S HA -0.201 4.268 4.470 -0.000 0.000 0.233 311 S C 1.624 176.281 174.600 0.096 0.000 1.006 311 S CA 0.907 59.167 58.200 0.100 0.000 0.957 311 S CB -0.414 62.857 63.200 0.118 0.000 0.773 311 S HN 0.638 nan 8.310 nan 0.000 0.507 312 W N 2.543 123.815 121.300 -0.046 0.000 2.409 312 W HA 0.061 4.721 4.660 -0.000 0.000 0.299 312 W C 2.264 178.687 176.519 -0.159 0.000 1.203 312 W CA 0.842 58.136 57.345 -0.086 0.000 1.298 312 W CB -0.759 28.651 29.460 -0.082 0.000 1.127 312 W HN 0.184 nan 8.180 nan 0.000 0.528 313 A N 1.102 123.616 122.820 -0.510 0.000 1.902 313 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 313 A C 1.973 179.080 177.584 -0.795 0.000 1.181 313 A CA 1.969 53.318 52.037 -1.147 0.000 0.623 313 A CB -0.801 17.583 19.000 -1.027 0.000 0.818 313 A HN 0.381 nan 8.150 nan 0.000 0.443 314 K N -0.299 119.920 120.400 -0.303 0.000 2.281 314 K HA -0.114 4.205 4.320 -0.000 0.000 0.203 314 K C 1.360 177.904 176.600 -0.094 0.000 1.046 314 K CA 1.385 57.644 56.287 -0.046 0.000 0.938 314 K CB -0.104 32.410 32.500 0.024 0.000 0.737 314 K HN 0.449 nan 8.250 nan 0.000 0.458 315 K N 0.415 120.690 120.400 -0.208 0.000 2.404 315 K HA 0.163 4.482 4.320 -0.000 0.000 0.194 315 K C 0.243 176.714 176.600 -0.216 0.000 1.023 315 K CA 0.015 56.205 56.287 -0.161 0.000 1.094 315 K CB 0.406 32.839 32.500 -0.111 0.000 0.841 315 K HN 0.066 nan 8.250 nan 0.000 0.523 316 I N 3.442 123.805 120.570 -0.344 0.000 2.379 316 I HA 0.081 4.251 4.170 -0.000 0.000 0.290 316 I C -2.229 173.802 176.117 -0.143 0.000 1.063 316 I CA -2.350 58.762 61.300 -0.313 0.000 1.351 316 I CB 0.427 38.125 38.000 -0.503 0.000 1.410 316 I HN -0.278 nan 8.210 nan 0.000 0.505 317 P HA -0.153 nan 4.420 nan 0.000 0.243 317 P C 0.876 178.143 177.300 -0.054 0.000 1.107 317 P CA 1.198 64.250 63.100 -0.079 0.000 0.848 317 P CB -0.009 31.634 31.700 -0.095 0.000 0.771 318 G N 2.792 111.577 108.800 -0.026 0.000 2.195 318 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.246 318 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.246 318 G C 0.809 175.712 174.900 0.006 0.000 0.984 318 G CA 0.112 45.203 45.100 -0.016 0.000 0.633 318 G HN 0.480 nan 8.290 nan 0.000 0.525 319 F N 1.714 121.591 119.950 -0.122 0.000 2.161 319 F HA -0.028 4.498 4.527 -0.000 0.000 0.300 319 F C 2.581 178.331 175.800 -0.084 0.000 1.089 319 F CA 2.458 60.384 58.000 -0.122 0.000 1.282 319 F CB -0.219 38.671 39.000 -0.183 0.000 1.010 319 F HN 0.111 nan 8.300 nan 0.000 0.485 320 V N 0.001 119.919 119.914 0.008 0.000 2.720 320 V HA -0.277 3.842 4.120 -0.000 0.000 0.256 320 V C 1.928 177.961 176.094 -0.102 0.000 1.082 320 V CA 2.135 64.407 62.300 -0.048 0.000 1.101 320 V CB -0.709 31.118 31.823 0.007 0.000 0.693 320 V HN 0.371 nan 8.190 nan 0.000 0.479 321 E N -0.415 119.726 120.200 -0.099 0.000 2.442 321 E HA 0.125 4.475 4.350 -0.000 0.000 0.195 321 E C 0.525 177.057 176.600 -0.114 0.000 1.030 321 E CA -0.181 56.169 56.400 -0.082 0.000 0.869 321 E CB 0.134 29.807 29.700 -0.046 0.000 0.857 321 E HN 0.519 nan 8.360 nan 0.000 0.505 322 L N 1.838 122.940 121.223 -0.201 0.000 2.452 322 L HA 0.057 4.397 4.340 -0.000 0.000 0.267 322 L C 0.921 177.680 176.870 -0.184 0.000 1.188 322 L CA -0.533 54.182 54.840 -0.209 0.000 0.821 322 L CB 0.488 42.337 42.059 -0.350 0.000 1.102 322 L HN 0.050 nan 8.230 nan 0.000 0.470 323 S N 1.638 117.277 115.700 -0.102 0.000 2.566 323 S HA -0.024 4.446 4.470 -0.000 0.000 0.280 323 S C 0.915 175.472 174.600 -0.072 0.000 1.343 323 S CA -0.515 57.654 58.200 -0.052 0.000 1.036 323 S CB 0.673 63.880 63.200 0.012 0.000 0.866 323 S HN 0.556 nan 8.310 nan 0.000 0.526 324 L N 2.257 123.462 121.223 -0.030 0.000 2.083 324 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 324 L C 2.039 178.914 176.870 0.008 0.000 1.083 324 L CA 1.750 56.573 54.840 -0.027 0.000 0.752 324 L CB -0.967 41.097 42.059 0.008 0.000 0.899 324 L HN 0.899 nan 8.230 nan 0.000 0.433 325 F N 0.060 119.970 119.950 -0.067 0.000 2.134 325 F HA -0.251 4.275 4.527 -0.001 0.000 0.299 325 F C 2.182 177.957 175.800 -0.042 0.000 1.097 325 F CA 1.945 59.916 58.000 -0.048 0.000 1.264 325 F CB -0.188 38.778 39.000 -0.057 0.000 1.001 325 F HN 0.176 nan 8.300 nan 0.000 0.479 326 D N -0.095 120.254 120.400 -0.084 0.000 2.183 326 D HA -0.160 4.480 4.640 -0.000 0.000 0.203 326 D C 2.162 178.338 176.300 -0.207 0.000 0.969 326 D CA 1.051 54.948 54.000 -0.172 0.000 0.842 326 D CB -0.352 40.416 40.800 -0.054 0.000 0.957 326 D HN 0.512 nan 8.370 nan 0.000 0.484 327 Q N 0.456 120.107 119.800 -0.248 0.000 2.002 327 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 327 Q C 2.490 178.503 176.000 0.022 0.000 0.988 327 Q CA 1.084 56.746 55.803 -0.235 0.000 0.843 327 Q CB -0.097 28.471 28.738 -0.284 0.000 0.908 327 Q HN 0.117 nan 8.270 nan 0.000 0.420 328 V N 0.965 120.841 119.914 -0.064 0.000 2.392 328 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 328 V C 2.320 178.355 176.094 -0.099 0.000 1.059 328 V CA 2.057 64.323 62.300 -0.055 0.000 1.051 328 V CB -0.662 31.108 31.823 -0.089 0.000 0.658 328 V HN 0.325 nan 8.190 nan 0.000 0.455 329 R N -0.175 120.166 120.500 -0.266 0.000 2.082 329 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 329 R C 2.339 178.613 176.300 -0.044 0.000 1.136 329 R CA 1.869 57.813 56.100 -0.261 0.000 0.935 329 R CB -0.340 29.694 30.300 -0.444 0.000 0.842 329 R HN 0.446 nan 8.270 nan 0.000 0.430 330 L N 0.586 121.821 121.223 0.020 0.000 2.017 330 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 330 L C 2.542 179.508 176.870 0.161 0.000 1.073 330 L CA 1.256 56.163 54.840 0.111 0.000 0.745 330 L CB -0.466 41.707 42.059 0.189 0.000 0.894 330 L HN 0.287 nan 8.230 nan 0.000 0.432 331 L N -0.343 120.998 121.223 0.197 0.000 2.083 331 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 331 L C 2.677 179.730 176.870 0.305 0.000 1.083 331 L CA 1.379 56.356 54.840 0.229 0.000 0.752 331 L CB -0.443 41.734 42.059 0.197 0.000 0.899 331 L HN 0.387 nan 8.230 nan 0.000 0.433 332 E N -0.241 120.099 120.200 0.233 0.000 2.106 332 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 332 E C 2.091 178.891 176.600 0.334 0.000 0.984 332 E CA 1.398 57.990 56.400 0.320 0.000 0.806 332 E CB 0.159 29.951 29.700 0.154 0.000 0.750 332 E HN 0.345 nan 8.360 nan 0.000 0.458 333 S N -0.095 115.706 115.700 0.168 0.000 2.436 333 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 333 S C 1.809 176.412 174.600 0.005 0.000 1.014 333 S CA 0.968 59.213 58.200 0.075 0.000 0.950 333 S CB 0.209 63.444 63.200 0.058 0.000 0.784 333 S HN 0.402 nan 8.310 nan 0.000 0.504 334 S N 0.770 116.508 115.700 0.063 0.000 2.559 334 S HA 0.065 4.535 4.470 -0.000 0.000 0.226 334 S C 1.524 176.142 174.600 0.031 0.000 1.000 334 S CA -0.659 57.553 58.200 0.021 0.000 0.948 334 S CB -0.554 62.696 63.200 0.083 0.000 0.870 334 S HN 0.805 nan 8.310 nan 0.000 0.497 335 W N 0.911 122.246 121.300 0.058 0.000 2.374 335 W HA -0.064 4.596 4.660 -0.001 0.000 0.288 335 W C 1.468 178.011 176.519 0.040 0.000 1.218 335 W CA 0.928 58.303 57.345 0.050 0.000 1.245 335 W CB -0.824 28.665 29.460 0.048 0.000 1.126 335 W HN 0.446 nan 8.180 nan 0.000 0.545 336 M N 1.943 121.180 119.600 -0.606 0.000 2.200 336 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 336 M C 1.987 178.200 176.300 -0.145 0.000 1.066 336 M CA 1.942 56.973 55.300 -0.448 0.000 1.127 336 M CB -0.557 31.593 32.600 -0.749 0.000 1.379 336 M HN -0.017 nan 8.290 nan 0.000 0.420 337 E N -1.017 119.105 120.200 -0.130 0.000 2.106 337 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 337 E C 1.938 178.547 176.600 0.015 0.000 0.984 337 E CA 1.413 57.795 56.400 -0.030 0.000 0.806 337 E CB -0.202 29.489 29.700 -0.013 0.000 0.750 337 E HN 0.354 nan 8.360 nan 0.000 0.458 338 V N 1.473 121.399 119.914 0.020 0.000 2.358 338 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 338 V C 2.262 178.354 176.094 -0.004 0.000 1.047 338 V CA 1.345 63.641 62.300 -0.008 0.000 1.035 338 V CB -0.384 31.434 31.823 -0.009 0.000 0.658 338 V HN 0.261 nan 8.190 nan 0.000 0.452 339 L N -1.136 120.122 121.223 0.059 0.000 1.994 339 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 339 L C 2.559 179.470 176.870 0.069 0.000 1.071 339 L CA 1.931 56.820 54.840 0.082 0.000 0.745 339 L CB -0.465 41.692 42.059 0.163 0.000 0.892 339 L HN 0.291 nan 8.230 nan 0.000 0.431 340 M N -1.365 118.275 119.600 0.066 0.000 2.202 340 M HA -0.258 4.222 4.480 -0.000 0.000 0.262 340 M C 2.246 178.592 176.300 0.077 0.000 1.063 340 M CA 1.684 57.023 55.300 0.064 0.000 1.097 340 M CB -0.196 32.440 32.600 0.061 0.000 1.382 340 M HN 0.263 nan 8.290 nan 0.000 0.413 341 M N -0.004 119.650 119.600 0.091 0.000 2.288 341 M HA 0.062 4.541 4.480 -0.000 0.000 0.266 341 M C 1.910 178.319 176.300 0.182 0.000 1.072 341 M CA 1.556 56.937 55.300 0.135 0.000 1.132 341 M CB -0.592 32.072 32.600 0.106 0.000 1.386 341 M HN 0.178 nan 8.290 nan 0.000 0.432 342 G N 0.131 109.011 108.800 0.135 0.000 2.408 342 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 342 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 342 G C 1.388 176.355 174.900 0.113 0.000 1.150 342 G CA 1.007 46.212 45.100 0.175 0.000 0.776 342 G HN 0.477 nan 8.290 nan 0.000 0.542 343 L N 0.310 121.548 121.223 0.024 0.000 2.027 343 L HA 0.139 4.479 4.340 -0.000 0.000 0.206 343 L C 2.837 179.636 176.870 -0.118 0.000 1.074 343 L CA 1.635 56.415 54.840 -0.100 0.000 0.745 343 L CB -0.359 41.605 42.059 -0.159 0.000 0.898 343 L HN 0.213 nan 8.230 nan 0.000 0.433 344 M N -1.693 117.892 119.600 -0.026 0.000 2.086 344 M HA -0.258 4.222 4.480 -0.000 0.000 0.261 344 M C 2.199 178.476 176.300 -0.040 0.000 1.067 344 M CA 2.295 57.595 55.300 0.000 0.000 1.116 344 M CB -0.861 31.830 32.600 0.151 0.000 1.348 344 M HN 0.615 nan 8.290 nan 0.000 0.407 345 W N 3.077 124.248 121.300 -0.213 0.000 2.317 345 W HA -0.284 4.376 4.660 -0.000 0.000 0.318 345 W C 2.052 178.395 176.519 -0.293 0.000 1.227 345 W CA 2.141 59.244 57.345 -0.403 0.000 1.269 345 W CB -0.400 28.535 29.460 -0.875 0.000 1.155 345 W HN 0.279 nan 8.180 nan 0.000 0.484 346 R N 0.292 120.484 120.500 -0.514 0.000 2.323 346 R HA 0.071 4.411 4.340 -0.000 0.000 0.198 346 R C 1.397 177.476 176.300 -0.369 0.000 0.988 346 R CA 1.311 57.097 56.100 -0.523 0.000 1.041 346 R CB -0.565 29.648 30.300 -0.145 0.000 0.926 346 R HN -0.078 nan 8.270 nan 0.000 0.476 347 S N 0.608 116.121 115.700 -0.311 0.000 2.539 347 S HA 0.184 4.654 4.470 -0.000 0.000 0.221 347 S C 1.329 175.813 174.600 -0.194 0.000 0.987 347 S CA -0.480 57.585 58.200 -0.226 0.000 0.929 347 S CB 0.161 63.218 63.200 -0.238 0.000 0.832 347 S HN 0.269 nan 8.310 nan 0.000 0.492 348 I N 1.784 122.185 120.570 -0.282 0.000 2.567 348 I HA -0.175 3.995 4.170 -0.000 0.000 0.257 348 I C 0.568 176.581 176.117 -0.173 0.000 1.184 348 I CA 1.304 62.474 61.300 -0.217 0.000 1.451 348 I CB 0.179 37.993 38.000 -0.310 0.000 1.089 348 I HN 0.123 nan 8.210 nan 0.000 0.441 349 D N -1.523 118.755 120.400 -0.203 0.000 2.398 349 D HA 0.060 4.700 4.640 -0.000 0.000 0.210 349 D C 0.208 176.460 176.300 -0.080 0.000 1.094 349 D CA 0.357 54.266 54.000 -0.152 0.000 0.839 349 D CB 0.066 40.743 40.800 -0.206 0.000 0.963 349 D HN 0.442 nan 8.370 nan 0.000 0.506 350 H N 1.434 120.417 119.070 -0.146 0.000 2.317 350 H HA 0.179 4.734 4.556 -0.000 0.000 0.231 350 H C -2.284 172.985 175.328 -0.098 0.000 1.442 350 H CA -2.052 53.928 56.048 -0.114 0.000 1.336 350 H CB 0.816 30.506 29.762 -0.120 0.000 1.533 350 H HN -0.126 nan 8.280 nan 0.000 0.522 351 P HA -0.106 nan 4.420 nan 0.000 0.263 351 P C 1.043 178.329 177.300 -0.024 0.000 1.168 351 P CA 1.805 64.909 63.100 0.007 0.000 0.759 351 P CB 0.793 32.500 31.700 0.013 0.000 0.782 352 G N 1.933 110.701 108.800 -0.054 0.000 2.179 352 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.260 352 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.260 352 G C 0.003 174.823 174.900 -0.133 0.000 0.977 352 G CA 0.230 45.289 45.100 -0.069 0.000 0.641 352 G HN 0.637 nan 8.290 nan 0.000 0.533 353 K N -0.324 119.952 120.400 -0.206 0.000 2.422 353 K HA 0.685 5.005 4.320 -0.000 0.000 0.251 353 K C -0.530 175.891 176.600 -0.298 0.000 0.933 353 K CA -0.882 55.231 56.287 -0.290 0.000 0.798 353 K CB 2.162 34.348 32.500 -0.523 0.000 1.238 353 K HN 0.083 nan 8.250 nan 0.000 0.428 354 L N 3.864 124.875 121.223 -0.354 0.000 2.276 354 L HA 0.378 4.718 4.340 -0.000 0.000 0.286 354 L C -0.469 176.092 176.870 -0.515 0.000 1.024 354 L CA -0.955 53.562 54.840 -0.539 0.000 0.826 354 L CB 0.818 42.382 42.059 -0.826 0.000 1.211 354 L HN 0.469 nan 8.230 nan 0.000 0.422 355 I N 3.755 124.071 120.570 -0.423 0.000 2.206 355 I HA 0.078 4.248 4.170 -0.000 0.000 0.292 355 I C 0.825 176.794 176.117 -0.246 0.000 1.156 355 I CA 0.185 61.344 61.300 -0.234 0.000 1.356 355 I CB -0.425 37.506 38.000 -0.116 0.000 1.494 355 I HN 0.423 nan 8.210 nan 0.000 0.601 356 F N 2.694 122.600 119.950 -0.073 0.000 2.095 356 F HA 0.003 4.529 4.527 -0.000 0.000 0.298 356 F C 1.516 177.290 175.800 -0.044 0.000 1.104 356 F CA 1.163 59.126 58.000 -0.062 0.000 1.232 356 F CB -0.167 38.798 39.000 -0.058 0.000 0.987 356 F HN 0.426 nan 8.300 nan 0.000 0.475 357 A N -2.145 120.774 122.820 0.165 0.000 2.609 357 A HA 0.517 4.837 4.320 -0.000 0.000 0.291 357 A C -2.064 175.597 177.584 0.128 0.000 1.096 357 A CA -1.131 50.979 52.037 0.121 0.000 0.684 357 A CB 0.345 19.414 19.000 0.114 0.000 1.282 357 A HN -0.148 nan 8.150 nan 0.000 0.412 358 P HA -0.166 nan 4.420 nan 0.000 0.216 358 P C 0.219 177.570 177.300 0.085 0.000 1.154 358 P CA 1.830 64.992 63.100 0.104 0.000 0.865 358 P CB 0.217 31.978 31.700 0.102 0.000 0.789 359 D N -2.150 118.303 120.400 0.089 0.000 2.340 359 D HA 0.105 4.745 4.640 -0.000 0.000 0.217 359 D C 0.145 176.508 176.300 0.106 0.000 1.081 359 D CA 0.198 54.247 54.000 0.081 0.000 0.842 359 D CB 0.089 40.929 40.800 0.066 0.000 0.934 359 D HN 0.090 nan 8.370 nan 0.000 0.511 360 L N 1.452 122.751 121.223 0.127 0.000 2.502 360 L HA 0.256 4.596 4.340 -0.000 0.000 0.247 360 L C -0.996 175.980 176.870 0.176 0.000 1.180 360 L CA -0.592 54.351 54.840 0.171 0.000 0.956 360 L CB 1.165 43.336 42.059 0.186 0.000 1.282 360 L HN -0.340 nan 8.230 nan 0.000 0.470 361 V N 4.682 124.670 119.914 0.122 0.000 2.266 361 V HA 0.397 4.517 4.120 -0.000 0.000 0.271 361 V C 0.055 176.177 176.094 0.046 0.000 1.032 361 V CA -0.445 61.886 62.300 0.052 0.000 0.806 361 V CB 1.195 33.027 31.823 0.016 0.000 1.052 361 V HN 0.356 nan 8.190 nan 0.000 0.449 362 L N 4.396 125.661 121.223 0.071 0.000 2.309 362 L HA 0.614 4.954 4.340 -0.000 0.000 0.282 362 L C 0.204 177.058 176.870 -0.027 0.000 1.036 362 L CA -0.635 54.246 54.840 0.068 0.000 0.806 362 L CB 1.526 43.668 42.059 0.138 0.000 1.220 362 L HN 0.630 nan 8.230 nan 0.000 0.429 363 D N 0.617 121.015 120.400 -0.003 0.000 2.529 363 D HA 0.237 4.877 4.640 -0.000 0.000 0.273 363 D C 0.972 177.306 176.300 0.056 0.000 1.197 363 D CA -0.834 53.146 54.000 -0.033 0.000 1.070 363 D CB 0.771 41.551 40.800 -0.032 0.000 1.134 363 D HN 0.285 nan 8.370 nan 0.000 0.590 364 R N -0.001 120.537 120.500 0.062 0.000 2.132 364 R HA -0.246 4.094 4.340 -0.000 0.000 0.233 364 R C 1.041 177.455 176.300 0.191 0.000 1.125 364 R CA 2.402 58.598 56.100 0.160 0.000 0.914 364 R CB -0.866 29.491 30.300 0.094 0.000 0.845 364 R HN 0.550 nan 8.270 nan 0.000 0.431 365 D N 0.328 120.792 120.400 0.106 0.000 2.172 365 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 365 D C 1.794 178.144 176.300 0.083 0.000 0.999 365 D CA 1.558 55.605 54.000 0.079 0.000 0.856 365 D CB -0.221 40.611 40.800 0.055 0.000 0.934 365 D HN 0.520 nan 8.370 nan 0.000 0.453 366 E N -0.152 120.118 120.200 0.116 0.000 2.268 366 E HA -0.061 4.288 4.350 -0.000 0.000 0.195 366 E C 2.225 178.869 176.600 0.074 0.000 0.995 366 E CA 0.759 57.225 56.400 0.110 0.000 0.836 366 E CB -0.203 29.578 29.700 0.136 0.000 0.763 366 E HN 0.355 nan 8.360 nan 0.000 0.491 367 G N 1.830 110.717 108.800 0.145 0.000 2.448 367 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 367 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 367 G C 1.333 176.079 174.900 -0.256 0.000 1.127 367 G CA 0.267 45.282 45.100 -0.143 0.000 0.766 367 G HN 0.145 nan 8.290 nan 0.000 0.552 368 K N 0.924 121.254 120.400 -0.115 0.000 2.589 368 K HA -0.003 4.317 4.320 -0.000 0.000 0.195 368 K C 2.299 178.856 176.600 -0.071 0.000 1.040 368 K CA 0.577 56.810 56.287 -0.090 0.000 0.950 368 K CB 0.022 32.502 32.500 -0.033 0.000 0.781 368 K HN 0.237 nan 8.250 nan 0.000 0.486 369 S N 0.535 116.186 115.700 -0.082 0.000 2.414 369 S HA -0.046 4.423 4.470 -0.000 0.000 0.227 369 S C 0.854 175.408 174.600 -0.076 0.000 1.022 369 S CA 0.516 58.688 58.200 -0.047 0.000 0.958 369 S CB 0.173 63.353 63.200 -0.033 0.000 0.797 369 S HN 0.187 nan 8.310 nan 0.000 0.493 370 V N 1.501 121.327 119.914 -0.146 0.000 2.257 370 V HA 0.473 4.592 4.120 -0.000 0.000 0.269 370 V C -0.450 175.578 176.094 -0.111 0.000 1.040 370 V CA -1.164 61.054 62.300 -0.138 0.000 0.813 370 V CB 0.550 32.247 31.823 -0.211 0.000 1.065 370 V HN 0.086 nan 8.190 nan 0.000 0.457 371 E N 4.206 124.384 120.200 -0.036 0.000 3.197 371 E HA 0.231 4.581 4.350 -0.000 0.000 0.251 371 E C 1.388 178.053 176.600 0.109 0.000 0.912 371 E CA 1.912 58.316 56.400 0.006 0.000 0.960 371 E CB -0.389 29.317 29.700 0.010 0.000 0.897 371 E HN 1.452 nan 8.360 nan 0.000 0.550 372 G N 3.756 112.604 108.800 0.080 0.000 2.308 372 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.221 372 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.221 372 G C 0.913 175.932 174.900 0.198 0.000 1.032 372 G CA 0.330 45.554 45.100 0.206 0.000 0.623 372 G HN 0.897 nan 8.290 nan 0.000 0.506 373 I N 0.698 121.225 120.570 -0.071 0.000 2.657 373 I HA 0.122 4.292 4.170 -0.000 0.000 0.261 373 I C 2.316 178.175 176.117 -0.430 0.000 1.212 373 I CA 1.518 62.574 61.300 -0.406 0.000 1.453 373 I CB -0.602 36.965 38.000 -0.721 0.000 1.092 373 I HN 0.362 nan 8.210 nan 0.000 0.452 374 L N 0.609 121.645 121.223 -0.311 0.000 2.021 374 L HA -0.280 4.059 4.340 -0.000 0.000 0.215 374 L C 2.792 179.642 176.870 -0.033 0.000 1.074 374 L CA 2.275 57.001 54.840 -0.190 0.000 0.760 374 L CB -0.536 41.467 42.059 -0.094 0.000 0.889 374 L HN 0.471 nan 8.230 nan 0.000 0.433 375 E N 0.053 120.249 120.200 -0.007 0.000 2.150 375 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 375 E C 2.243 178.881 176.600 0.064 0.000 0.985 375 E CA 0.889 57.309 56.400 0.033 0.000 0.814 375 E CB 0.044 29.758 29.700 0.023 0.000 0.752 375 E HN 0.521 nan 8.360 nan 0.000 0.466 376 I N 0.210 120.821 120.570 0.068 0.000 2.202 376 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 376 I C 1.950 178.225 176.117 0.263 0.000 1.091 376 I CA 0.648 62.021 61.300 0.123 0.000 1.368 376 I CB -0.301 37.762 38.000 0.106 0.000 1.058 376 I HN 0.122 nan 8.210 nan 0.000 0.410 377 F N 1.501 121.464 119.950 0.021 0.000 2.161 377 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 377 F C 2.336 178.145 175.800 0.015 0.000 1.089 377 F CA 1.244 59.261 58.000 0.028 0.000 1.282 377 F CB -0.996 38.020 39.000 0.028 0.000 1.010 377 F HN 0.173 nan 8.300 nan 0.000 0.485 378 D N -0.600 119.930 120.400 0.216 0.000 2.149 378 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 378 D C 2.456 178.810 176.300 0.090 0.000 0.972 378 D CA 0.931 55.002 54.000 0.119 0.000 0.835 378 D CB -0.325 40.529 40.800 0.090 0.000 0.966 378 D HN 0.256 nan 8.370 nan 0.000 0.476 379 M N 0.019 119.678 119.600 0.098 0.000 2.086 379 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 379 M C 2.279 178.626 176.300 0.079 0.000 1.067 379 M CA 1.085 56.438 55.300 0.087 0.000 1.116 379 M CB -0.212 32.431 32.600 0.072 0.000 1.348 379 M HN -0.027 nan 8.290 nan 0.000 0.407 380 L N -0.105 121.164 121.223 0.076 0.000 2.017 380 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 380 L C 2.381 179.257 176.870 0.010 0.000 1.073 380 L CA 1.211 56.075 54.840 0.040 0.000 0.745 380 L CB -0.691 41.368 42.059 -0.000 0.000 0.894 380 L HN 0.320 nan 8.230 nan 0.000 0.432 381 L N -0.541 120.681 121.223 -0.002 0.000 2.046 381 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 381 L C 2.794 179.662 176.870 -0.003 0.000 1.077 381 L CA 1.280 56.108 54.840 -0.019 0.000 0.747 381 L CB -0.610 41.444 42.059 -0.009 0.000 0.896 381 L HN 0.284 nan 8.230 nan 0.000 0.432 382 A N -1.039 121.789 122.820 0.014 0.000 1.968 382 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 382 A C 2.289 179.853 177.584 -0.032 0.000 1.169 382 A CA 1.915 53.954 52.037 0.003 0.000 0.638 382 A CB -0.607 18.410 19.000 0.029 0.000 0.812 382 A HN 0.365 nan 8.150 nan 0.000 0.446 383 T N -0.358 114.183 114.554 -0.020 0.000 2.896 383 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 383 T C 1.998 176.644 174.700 -0.092 0.000 1.050 383 T CA 1.734 63.770 62.100 -0.108 0.000 1.140 383 T CB -0.411 68.446 68.868 -0.018 0.000 0.877 383 T HN 0.516 nan 8.240 nan 0.000 0.457 384 T N 1.981 116.564 114.554 0.050 0.000 2.720 384 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 384 T C 2.384 177.128 174.700 0.074 0.000 1.037 384 T CA 1.429 63.607 62.100 0.131 0.000 1.144 384 T CB -0.442 68.450 68.868 0.040 0.000 0.864 384 T HN 0.283 nan 8.240 nan 0.000 0.444 385 S N 0.823 116.524 115.700 0.001 0.000 2.370 385 S HA -0.096 4.374 4.470 -0.000 0.000 0.226 385 S C 2.273 176.853 174.600 -0.034 0.000 1.033 385 S CA 0.809 59.001 58.200 -0.014 0.000 1.011 385 S CB -0.174 63.011 63.200 -0.025 0.000 0.852 385 S HN 0.334 nan 8.310 nan 0.000 0.457 386 R N 0.576 121.006 120.500 -0.116 0.000 2.080 386 R HA -0.021 4.319 4.340 -0.000 0.000 0.236 386 R C 1.915 178.150 176.300 -0.107 0.000 1.137 386 R CA 1.272 57.259 56.100 -0.188 0.000 0.943 386 R CB -1.224 28.846 30.300 -0.384 0.000 0.846 386 R HN 0.419 nan 8.270 nan 0.000 0.431 387 F N 0.887 120.834 119.950 -0.005 0.000 2.202 387 F HA -0.117 4.410 4.527 -0.000 0.000 0.301 387 F C 2.595 178.407 175.800 0.021 0.000 1.082 387 F CA 1.121 59.137 58.000 0.027 0.000 1.313 387 F CB -0.563 38.474 39.000 0.062 0.000 1.024 387 F HN 0.042 nan 8.300 nan 0.000 0.495 388 R N 0.487 121.089 120.500 0.171 0.000 2.092 388 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 388 R C 2.052 178.384 176.300 0.054 0.000 1.119 388 R CA 1.435 57.583 56.100 0.081 0.000 0.970 388 R CB -0.078 30.240 30.300 0.029 0.000 0.864 388 R HN 0.114 nan 8.270 nan 0.000 0.440 389 E N 0.727 120.949 120.200 0.036 0.000 2.107 389 E HA -0.156 4.193 4.350 -0.000 0.000 0.191 389 E C 2.012 178.632 176.600 0.034 0.000 0.982 389 E CA 0.830 57.241 56.400 0.018 0.000 0.809 389 E CB -0.148 29.549 29.700 -0.004 0.000 0.756 389 E HN 0.422 nan 8.360 nan 0.000 0.459 390 L N 0.576 121.834 121.223 0.059 0.000 2.465 390 L HA -0.017 4.323 4.340 -0.000 0.000 0.224 390 L C 0.372 177.296 176.870 0.091 0.000 1.145 390 L CA 0.341 55.227 54.840 0.078 0.000 0.834 390 L CB -0.338 41.794 42.059 0.122 0.000 0.944 390 L HN 0.048 nan 8.230 nan 0.000 0.451 391 K N 0.987 121.442 120.400 0.092 0.000 3.393 391 K HA -0.197 4.123 4.320 -0.000 0.000 0.272 391 K C -0.124 176.550 176.600 0.123 0.000 1.004 391 K CA 0.119 56.457 56.287 0.086 0.000 0.764 391 K CB -1.538 30.994 32.500 0.055 0.000 1.373 391 K HN 0.106 nan 8.250 nan 0.000 0.458 392 L N 1.746 123.075 121.223 0.176 0.000 2.584 392 L HA -0.036 4.304 4.340 -0.000 0.000 0.272 392 L C 0.475 177.485 176.870 0.233 0.000 1.195 392 L CA 0.905 55.862 54.840 0.196 0.000 0.920 392 L CB 0.513 42.695 42.059 0.205 0.000 1.173 392 L HN 0.087 nan 8.230 nan 0.000 0.489 393 Q N 3.163 123.061 119.800 0.164 0.000 2.260 393 Q HA 0.059 4.398 4.340 -0.000 0.000 0.242 393 Q C 0.676 176.751 176.000 0.126 0.000 0.932 393 Q CA -0.214 55.697 55.803 0.180 0.000 0.891 393 Q CB 1.127 29.926 28.738 0.102 0.000 1.222 393 Q HN 0.804 nan 8.270 nan 0.000 0.453 394 H N 2.462 121.576 119.070 0.073 0.000 2.390 394 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 394 H C 1.145 176.401 175.328 -0.120 0.000 1.106 394 H CA 2.259 58.204 56.048 -0.173 0.000 1.297 394 H CB 0.550 30.335 29.762 0.037 0.000 1.375 394 H HN 0.461 nan 8.280 nan 0.000 0.509 395 K N -0.009 120.347 120.400 -0.074 0.000 2.097 395 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 395 K C 2.169 178.693 176.600 -0.126 0.000 1.050 395 K CA 1.569 57.792 56.287 -0.107 0.000 0.938 395 K CB 0.016 32.524 32.500 0.014 0.000 0.718 395 K HN 0.546 nan 8.250 nan 0.000 0.442 396 E N 0.143 120.297 120.200 -0.077 0.000 2.072 396 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 396 E C 1.911 178.430 176.600 -0.135 0.000 0.985 396 E CA 1.072 57.436 56.400 -0.061 0.000 0.801 396 E CB -0.269 29.429 29.700 -0.004 0.000 0.750 396 E HN 0.308 nan 8.360 nan 0.000 0.452 397 Y N 2.035 122.118 120.300 -0.362 0.000 2.114 397 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 397 Y C 1.882 177.502 175.900 -0.467 0.000 1.165 397 Y CA 1.505 59.291 58.100 -0.522 0.000 1.148 397 Y CB -0.443 37.436 38.460 -0.968 0.000 0.972 397 Y HN -0.060 nan 8.280 nan 0.000 0.504 398 L N -1.052 119.688 121.223 -0.805 0.000 2.079 398 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 398 L C 2.617 179.258 176.870 -0.382 0.000 1.081 398 L CA 1.384 55.794 54.840 -0.716 0.000 0.752 398 L CB -0.938 40.828 42.059 -0.489 0.000 0.896 398 L HN 0.379 nan 8.230 nan 0.000 0.433 399 C N -1.259 117.889 119.300 -0.253 0.000 2.466 399 C HA -0.074 4.386 4.460 -0.000 0.000 0.278 399 C C 2.827 177.748 174.990 -0.116 0.000 1.288 399 C CA 0.154 59.094 59.018 -0.130 0.000 1.722 399 C CB -0.322 27.381 27.740 -0.062 0.000 2.017 399 C HN 0.318 nan 8.230 nan 0.000 0.488 400 V N 1.210 121.035 119.914 -0.149 0.000 2.343 400 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 400 V C 2.519 178.550 176.094 -0.104 0.000 1.051 400 V CA 2.098 64.342 62.300 -0.092 0.000 1.036 400 V CB -0.644 31.134 31.823 -0.075 0.000 0.654 400 V HN 0.570 nan 8.190 nan 0.000 0.451 401 K N 0.238 120.491 120.400 -0.244 0.000 2.009 401 K HA -0.199 4.120 4.320 -0.000 0.000 0.210 401 K C 2.205 178.829 176.600 0.041 0.000 1.049 401 K CA 1.710 57.876 56.287 -0.200 0.000 0.929 401 K CB -0.401 31.800 32.500 -0.499 0.000 0.714 401 K HN 0.418 nan 8.250 nan 0.000 0.440 402 A N 0.961 123.842 122.820 0.102 0.000 1.933 402 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 402 A C 2.134 179.757 177.584 0.066 0.000 1.175 402 A CA 1.793 53.926 52.037 0.160 0.000 0.628 402 A CB -0.499 18.521 19.000 0.034 0.000 0.814 402 A HN 0.376 nan 8.150 nan 0.000 0.444 403 M N -0.594 119.022 119.600 0.027 0.000 2.159 403 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 403 M C 1.991 178.322 176.300 0.052 0.000 1.063 403 M CA 1.455 56.773 55.300 0.029 0.000 1.110 403 M CB -0.526 32.087 32.600 0.020 0.000 1.374 403 M HN 0.423 nan 8.290 nan 0.000 0.411 404 I N -0.163 120.443 120.570 0.060 0.000 2.286 404 I HA -0.283 3.886 4.170 -0.000 0.000 0.248 404 I C 2.411 178.583 176.117 0.092 0.000 1.115 404 I CA 0.842 62.184 61.300 0.071 0.000 1.392 404 I CB -0.494 37.543 38.000 0.063 0.000 1.065 404 I HN 0.277 nan 8.210 nan 0.000 0.418 405 L N 1.090 122.390 121.223 0.129 0.000 2.017 405 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 405 L C 2.233 179.166 176.870 0.104 0.000 1.073 405 L CA 1.981 56.904 54.840 0.138 0.000 0.745 405 L CB -0.429 41.710 42.059 0.132 0.000 0.894 405 L HN 0.133 nan 8.230 nan 0.000 0.432 406 L N -0.780 120.491 121.223 0.080 0.000 2.341 406 L HA -0.003 4.337 4.340 -0.000 0.000 0.214 406 L C 1.454 178.364 176.870 0.066 0.000 1.115 406 L CA 0.684 55.571 54.840 0.078 0.000 0.820 406 L CB -0.504 41.587 42.059 0.053 0.000 0.944 406 L HN 0.336 nan 8.230 nan 0.000 0.452 407 N N -0.868 117.869 118.700 0.062 0.000 2.276 407 N HA -0.034 4.705 4.740 -0.000 0.000 0.212 407 N C 1.557 177.101 175.510 0.057 0.000 1.127 407 N CA 0.130 53.214 53.050 0.056 0.000 0.834 407 N CB 0.251 38.770 38.487 0.052 0.000 1.014 407 N HN -0.064 nan 8.380 nan 0.000 0.491 408 S N -1.596 114.142 115.700 0.063 0.000 2.406 408 S HA 0.180 4.650 4.470 -0.000 0.000 0.228 408 S C 0.448 175.080 174.600 0.052 0.000 1.020 408 S CA 0.519 58.754 58.200 0.058 0.000 0.965 408 S CB 0.051 63.292 63.200 0.069 0.000 0.798 408 S HN 0.292 nan 8.310 nan 0.000 0.488 409 S N -0.471 115.262 115.700 0.055 0.000 2.627 409 S HA 0.811 5.280 4.470 -0.000 0.000 0.283 409 S C -0.802 173.832 174.600 0.056 0.000 1.127 409 S CA -0.663 57.571 58.200 0.055 0.000 0.863 409 S CB 1.844 65.076 63.200 0.053 0.000 1.121 409 S HN 0.391 nan 8.310 nan 0.000 0.479 424 R N 1.335 121.853 120.500 0.031 0.000 2.196 424 R HA -0.238 4.101 4.340 -0.000 0.000 0.234 424 R C 1.607 177.942 176.300 0.057 0.000 1.113 424 R CA 2.446 58.562 56.100 0.027 0.000 0.899 424 R CB -0.678 29.628 30.300 0.010 0.000 0.863 424 R HN 0.607 nan 8.270 nan 0.000 0.430 425 K N -0.126 120.306 120.400 0.053 0.000 2.009 425 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 425 K C 2.268 178.910 176.600 0.070 0.000 1.049 425 K CA 1.859 58.191 56.287 0.075 0.000 0.929 425 K CB -0.343 32.175 32.500 0.030 0.000 0.714 425 K HN 0.089 nan 8.250 nan 0.000 0.440 426 L N 1.092 122.339 121.223 0.040 0.000 1.951 426 L HA -0.286 4.053 4.340 -0.000 0.000 0.222 426 L C 2.521 179.421 176.870 0.050 0.000 1.078 426 L CA 2.294 57.155 54.840 0.034 0.000 0.778 426 L CB -1.308 40.771 42.059 0.033 0.000 0.893 426 L HN 0.212 nan 8.230 nan 0.000 0.436 427 A N -1.468 121.389 122.820 0.062 0.000 1.917 427 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 427 A C 2.327 179.972 177.584 0.102 0.000 1.182 427 A CA 2.236 54.314 52.037 0.069 0.000 0.633 427 A CB -1.012 18.026 19.000 0.064 0.000 0.819 427 A HN 0.668 nan 8.150 nan 0.000 0.448 428 H N -0.319 118.753 119.070 0.004 0.000 2.290 428 H HA -0.052 4.503 4.556 -0.000 0.000 0.298 428 H C 1.820 177.145 175.328 -0.003 0.000 1.087 428 H CA 1.899 57.945 56.048 -0.002 0.000 1.291 428 H CB -0.567 29.191 29.762 -0.007 0.000 1.369 428 H HN 0.343 nan 8.280 nan 0.000 0.492 429 L N -0.612 120.549 121.223 -0.104 0.000 2.043 429 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 429 L C 2.376 179.185 176.870 -0.100 0.000 1.075 429 L CA 1.375 56.119 54.840 -0.160 0.000 0.752 429 L CB -0.296 41.729 42.059 -0.056 0.000 0.891 429 L HN 0.357 nan 8.230 nan 0.000 0.432 430 L N -0.180 121.025 121.223 -0.031 0.000 2.044 430 L HA -0.176 4.163 4.340 -0.000 0.000 0.205 430 L C 2.181 179.045 176.870 -0.010 0.000 1.075 430 L CA 1.740 56.576 54.840 -0.007 0.000 0.747 430 L CB -0.949 41.123 42.059 0.023 0.000 0.903 430 L HN 0.266 nan 8.230 nan 0.000 0.435 431 N N 0.340 119.043 118.700 0.005 0.000 2.223 431 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 431 N C 1.815 177.317 175.510 -0.013 0.000 1.016 431 N CA 1.448 54.510 53.050 0.021 0.000 0.863 431 N CB -0.368 38.161 38.487 0.069 0.000 0.983 431 N HN 0.539 nan 8.380 nan 0.000 0.429 432 A N 0.808 123.578 122.820 -0.084 0.000 1.902 432 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 432 A C 2.462 179.999 177.584 -0.077 0.000 1.181 432 A CA 1.207 53.175 52.037 -0.115 0.000 0.623 432 A CB -0.681 18.176 19.000 -0.238 0.000 0.818 432 A HN 0.109 nan 8.150 nan 0.000 0.443 433 V N -0.110 119.762 119.914 -0.070 0.000 2.490 433 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 433 V C 2.628 178.713 176.094 -0.014 0.000 1.061 433 V CA 2.319 64.591 62.300 -0.047 0.000 1.064 433 V CB -1.291 30.507 31.823 -0.042 0.000 0.670 433 V HN 0.602 nan 8.190 nan 0.000 0.461 434 T N -0.661 113.892 114.554 -0.002 0.000 2.812 434 T HA -0.153 4.197 4.350 -0.000 0.000 0.264 434 T C 1.691 176.413 174.700 0.036 0.000 1.042 434 T CA 1.424 63.536 62.100 0.021 0.000 1.140 434 T CB -0.311 68.573 68.868 0.026 0.000 0.870 434 T HN 0.425 nan 8.240 nan 0.000 0.445 435 D N 1.263 121.680 120.400 0.027 0.000 2.144 435 D HA 0.024 4.664 4.640 -0.000 0.000 0.200 435 D C 2.347 178.696 176.300 0.080 0.000 0.978 435 D CA 1.030 55.058 54.000 0.046 0.000 0.833 435 D CB -0.290 40.521 40.800 0.019 0.000 0.961 435 D HN 0.378 nan 8.370 nan 0.000 0.470 436 A N 0.857 123.704 122.820 0.045 0.000 1.902 436 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 436 A C 2.134 179.832 177.584 0.190 0.000 1.181 436 A CA 1.009 53.098 52.037 0.087 0.000 0.623 436 A CB -0.628 18.376 19.000 0.006 0.000 0.818 436 A HN 0.266 nan 8.150 nan 0.000 0.443 437 L N -0.084 121.204 121.223 0.107 0.000 2.093 437 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 437 L C 2.297 179.228 176.870 0.101 0.000 1.085 437 L CA 1.738 56.632 54.840 0.090 0.000 0.755 437 L CB -0.601 41.486 42.059 0.046 0.000 0.904 437 L HN 0.134 nan 8.230 nan 0.000 0.435 438 V N -1.127 118.854 119.914 0.113 0.000 2.295 438 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 438 V C 2.190 178.362 176.094 0.129 0.000 1.049 438 V CA 2.059 64.419 62.300 0.100 0.000 1.024 438 V CB -1.078 30.803 31.823 0.098 0.000 0.648 438 V HN 0.756 nan 8.190 nan 0.000 0.447 439 W N 0.611 121.910 121.300 -0.002 0.000 2.317 439 W HA -0.242 4.418 4.660 -0.000 0.000 0.318 439 W C 2.360 178.878 176.519 -0.001 0.000 1.227 439 W CA 2.404 59.748 57.345 -0.002 0.000 1.269 439 W CB -0.613 28.843 29.460 -0.006 0.000 1.155 439 W HN 0.033 nan 8.180 nan 0.000 0.484 440 V N 1.159 121.103 119.914 0.050 0.000 2.287 440 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 440 V C 2.252 178.230 176.094 -0.193 0.000 1.053 440 V CA 2.254 64.449 62.300 -0.175 0.000 1.027 440 V CB -0.865 30.972 31.823 0.024 0.000 0.646 440 V HN 0.223 nan 8.190 nan 0.000 0.447 441 I N 0.115 120.637 120.570 -0.080 0.000 2.614 441 I HA -0.196 3.973 4.170 -0.000 0.000 0.258 441 I C 2.473 178.531 176.117 -0.098 0.000 1.189 441 I CA 1.143 62.405 61.300 -0.062 0.000 1.462 441 I CB -0.421 37.573 38.000 -0.010 0.000 1.092 441 I HN 0.297 nan 8.210 nan 0.000 0.442 442 A N 1.559 124.294 122.820 -0.142 0.000 1.929 442 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 442 A C 2.069 179.522 177.584 -0.218 0.000 1.176 442 A CA 1.125 53.072 52.037 -0.149 0.000 0.628 442 A CB -0.388 18.540 19.000 -0.120 0.000 0.816 442 A HN 0.514 nan 8.150 nan 0.000 0.444 443 K N -0.140 120.037 120.400 -0.372 0.000 2.591 443 K HA 0.160 4.480 4.320 -0.000 0.000 0.197 443 K C 1.104 177.578 176.600 -0.209 0.000 1.026 443 K CA 0.927 57.005 56.287 -0.348 0.000 1.127 443 K CB -0.061 32.100 32.500 -0.564 0.000 0.871 443 K HN 0.197 nan 8.250 nan 0.000 0.507 444 S N -0.162 115.447 115.700 -0.152 0.000 2.503 444 S HA 0.164 4.634 4.470 -0.000 0.000 0.217 444 S C 1.459 176.020 174.600 -0.066 0.000 0.999 444 S CA 0.664 58.808 58.200 -0.093 0.000 0.914 444 S CB -0.200 62.959 63.200 -0.068 0.000 0.782 444 S HN 0.744 nan 8.310 nan 0.000 0.520 445 G N 1.566 110.325 108.800 -0.068 0.000 2.320 445 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 445 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 445 G C 0.357 175.238 174.900 -0.032 0.000 1.033 445 G CA 0.093 45.165 45.100 -0.046 0.000 0.620 445 G HN 0.957 nan 8.290 nan 0.000 0.517 446 I N 1.700 122.253 120.570 -0.029 0.000 3.058 446 I HA 0.402 4.571 4.170 -0.000 0.000 0.299 446 I C 1.348 177.456 176.117 -0.016 0.000 1.238 446 I CA -0.103 61.186 61.300 -0.018 0.000 1.423 446 I CB 0.115 38.106 38.000 -0.014 0.000 1.330 446 I HN 0.637 nan 8.210 nan 0.000 0.589 447 S N 3.746 119.440 115.700 -0.009 0.000 2.906 447 S HA -0.021 4.449 4.470 -0.000 0.000 0.254 447 S C 1.084 175.681 174.600 -0.004 0.000 1.432 447 S CA 0.320 58.516 58.200 -0.006 0.000 0.997 447 S CB 0.219 63.417 63.200 -0.003 0.000 0.928 447 S HN 0.791 nan 8.310 nan 0.000 0.553 448 S N -0.010 115.690 115.700 -0.000 0.000 2.371 448 S HA -0.007 4.463 4.470 -0.000 0.000 0.221 448 S C 2.004 176.608 174.600 0.005 0.000 1.036 448 S CA 0.511 58.712 58.200 0.003 0.000 0.965 448 S CB -0.577 62.627 63.200 0.006 0.000 0.845 448 S HN 0.691 nan 8.310 nan 0.000 0.475 449 Q N 1.115 120.918 119.800 0.005 0.000 2.226 449 Q HA -0.108 4.231 4.340 -0.000 0.000 0.204 449 Q C 1.631 177.635 176.000 0.006 0.000 0.975 449 Q CA 1.234 57.041 55.803 0.006 0.000 0.866 449 Q CB -0.109 28.632 28.738 0.005 0.000 0.915 449 Q HN 0.620 nan 8.270 nan 0.000 0.440 450 Q N -0.948 118.854 119.800 0.004 0.000 2.398 450 Q HA -0.034 4.306 4.340 -0.000 0.000 0.204 450 Q C 1.800 177.803 176.000 0.006 0.000 0.932 450 Q CA 0.322 56.128 55.803 0.004 0.000 0.916 450 Q CB 0.281 29.020 28.738 0.001 0.000 1.024 450 Q HN 0.425 nan 8.270 nan 0.000 0.504 451 Q N -0.274 119.528 119.800 0.005 0.000 2.212 451 Q HA -0.024 4.315 4.340 -0.000 0.000 0.199 451 Q C 2.010 178.019 176.000 0.014 0.000 0.950 451 Q CA 1.018 56.825 55.803 0.006 0.000 0.863 451 Q CB 0.327 29.066 28.738 0.002 0.000 0.944 451 Q HN 0.218 nan 8.270 nan 0.000 0.465 452 S N 0.676 116.385 115.700 0.014 0.000 2.368 452 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 452 S C 1.945 176.556 174.600 0.019 0.000 1.029 452 S CA 0.951 59.162 58.200 0.018 0.000 0.988 452 S CB -0.082 63.128 63.200 0.016 0.000 0.838 452 S HN 0.311 nan 8.310 nan 0.000 0.462 453 M N 0.896 120.506 119.600 0.015 0.000 2.086 453 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 453 M C 2.514 178.826 176.300 0.020 0.000 1.067 453 M CA 1.406 56.715 55.300 0.015 0.000 1.116 453 M CB -0.424 32.183 32.600 0.011 0.000 1.348 453 M HN 0.207 nan 8.290 nan 0.000 0.407 454 R N 0.545 121.059 120.500 0.022 0.000 2.081 454 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 454 R C 2.174 178.499 176.300 0.042 0.000 1.131 454 R CA 1.295 57.414 56.100 0.032 0.000 0.960 454 R CB -0.325 29.992 30.300 0.030 0.000 0.856 454 R HN 0.230 nan 8.270 nan 0.000 0.436 455 L N 0.678 121.923 121.223 0.037 0.000 2.012 455 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 455 L C 2.219 179.116 176.870 0.045 0.000 1.073 455 L CA 2.253 57.119 54.840 0.043 0.000 0.748 455 L CB -0.869 41.212 42.059 0.037 0.000 0.891 455 L HN 0.225 nan 8.230 nan 0.000 0.431 456 A N -0.369 122.473 122.820 0.036 0.000 1.851 456 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 456 A C 2.124 179.727 177.584 0.032 0.000 1.195 456 A CA 2.211 54.268 52.037 0.032 0.000 0.622 456 A CB -1.128 17.886 19.000 0.024 0.000 0.831 456 A HN 0.703 nan 8.150 nan 0.000 0.444 457 N N -0.458 118.256 118.700 0.025 0.000 2.036 457 N HA -0.176 4.564 4.740 -0.000 0.000 0.195 457 N C 1.580 177.108 175.510 0.029 0.000 1.037 457 N CA 1.311 54.367 53.050 0.010 0.000 0.855 457 N CB -0.262 38.229 38.487 0.006 0.000 1.033 457 N HN 0.252 nan 8.380 nan 0.000 0.423 458 L N 1.467 122.738 121.223 0.079 0.000 1.990 458 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 458 L C 2.154 179.113 176.870 0.148 0.000 1.072 458 L CA 1.474 56.407 54.840 0.156 0.000 0.755 458 L CB -1.115 41.031 42.059 0.145 0.000 0.889 458 L HN 0.274 nan 8.230 nan 0.000 0.432 459 L N -1.947 119.335 121.223 0.100 0.000 2.131 459 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 459 L C 2.485 179.407 176.870 0.086 0.000 1.092 459 L CA 1.046 55.942 54.840 0.092 0.000 0.759 459 L CB -0.435 41.666 42.059 0.069 0.000 0.903 459 L HN 0.314 nan 8.230 nan 0.000 0.435 460 M N -0.515 119.121 119.600 0.061 0.000 2.460 460 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 460 M C 1.914 178.258 176.300 0.073 0.000 1.071 460 M CA 1.258 56.595 55.300 0.061 0.000 1.096 460 M CB -0.040 32.580 32.600 0.033 0.000 1.408 460 M HN 0.282 nan 8.290 nan 0.000 0.463 461 L N -0.436 120.792 121.223 0.009 0.000 2.492 461 L HA -0.076 4.263 4.340 -0.000 0.000 0.223 461 L C 1.912 178.861 176.870 0.132 0.000 1.132 461 L CA 0.176 54.966 54.840 -0.083 0.000 0.850 461 L CB -0.322 41.536 42.059 -0.334 0.000 0.966 461 L HN 0.350 nan 8.230 nan 0.000 0.454 462 L N -1.170 120.151 121.223 0.164 0.000 2.201 462 L HA -0.132 4.207 4.340 -0.000 0.000 0.212 462 L C 2.525 179.488 176.870 0.155 0.000 1.105 462 L CA 0.704 55.645 54.840 0.168 0.000 0.775 462 L CB -0.451 41.685 42.059 0.129 0.000 0.913 462 L HN 0.221 nan 8.230 nan 0.000 0.440 463 S N -1.134 114.669 115.700 0.172 0.000 2.371 463 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 463 S C 1.823 176.486 174.600 0.105 0.000 1.029 463 S CA 0.988 59.255 58.200 0.111 0.000 0.978 463 S CB -0.276 62.964 63.200 0.068 0.000 0.833 463 S HN 0.488 nan 8.310 nan 0.000 0.466 464 H N 0.754 119.852 119.070 0.047 0.000 2.389 464 H HA 0.060 4.615 4.556 -0.000 0.000 0.299 464 H C 2.065 177.454 175.328 0.102 0.000 1.081 464 H CA 1.123 57.216 56.048 0.074 0.000 1.345 464 H CB -0.556 29.208 29.762 0.005 0.000 1.393 464 H HN 0.153 nan 8.280 nan 0.000 0.520 465 V N 0.634 120.682 119.914 0.222 0.000 2.270 465 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 465 V C 2.541 178.701 176.094 0.111 0.000 1.043 465 V CA 1.949 64.351 62.300 0.170 0.000 1.014 465 V CB -0.411 31.525 31.823 0.189 0.000 0.645 465 V HN 0.248 nan 8.190 nan 0.000 0.447 466 R N 0.203 120.765 120.500 0.104 0.000 2.103 466 R HA -0.242 4.097 4.340 -0.000 0.000 0.242 466 R C 2.295 178.640 176.300 0.075 0.000 1.142 466 R CA 2.269 58.408 56.100 0.065 0.000 0.960 466 R CB -1.022 29.316 30.300 0.064 0.000 0.858 466 R HN 0.694 nan 8.270 nan 0.000 0.439 467 H N -0.376 118.686 119.070 -0.013 0.000 2.353 467 H HA 0.068 4.624 4.556 -0.000 0.000 0.300 467 H C 1.604 176.923 175.328 -0.014 0.000 1.090 467 H CA 2.144 58.171 56.048 -0.034 0.000 1.327 467 H CB -0.448 29.265 29.762 -0.083 0.000 1.383 467 H HN 0.326 nan 8.280 nan 0.000 0.508 468 A N -0.783 122.004 122.820 -0.056 0.000 1.930 468 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 468 A C 2.665 180.200 177.584 -0.083 0.000 1.175 468 A CA 1.697 53.679 52.037 -0.092 0.000 0.627 468 A CB -1.042 17.968 19.000 0.017 0.000 0.815 468 A HN 0.510 nan 8.150 nan 0.000 0.443 469 S N 0.179 115.843 115.700 -0.061 0.000 2.356 469 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 469 S C 2.010 176.536 174.600 -0.124 0.000 1.032 469 S CA 1.581 59.719 58.200 -0.103 0.000 1.005 469 S CB -0.558 62.574 63.200 -0.113 0.000 0.867 469 S HN 0.648 nan 8.310 nan 0.000 0.449 470 N N 1.250 119.890 118.700 -0.100 0.000 2.120 470 N HA -0.051 4.688 4.740 -0.000 0.000 0.188 470 N C 1.744 177.196 175.510 -0.097 0.000 1.024 470 N CA 0.988 53.987 53.050 -0.085 0.000 0.852 470 N CB -0.328 38.139 38.487 -0.033 0.000 1.003 470 N HN 0.331 nan 8.380 nan 0.000 0.424 471 K N 0.710 121.014 120.400 -0.160 0.000 2.057 471 K HA -0.035 4.284 4.320 -0.000 0.000 0.207 471 K C 2.042 178.621 176.600 -0.035 0.000 1.049 471 K CA 1.039 57.246 56.287 -0.133 0.000 0.931 471 K CB -0.950 31.418 32.500 -0.220 0.000 0.714 471 K HN 0.255 nan 8.250 nan 0.000 0.440 472 G N 1.233 110.008 108.800 -0.042 0.000 2.421 472 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 472 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 472 G C 1.556 176.459 174.900 0.005 0.000 1.171 472 G CA 0.697 45.794 45.100 -0.004 0.000 0.775 472 G HN 0.111 nan 8.290 nan 0.000 0.543 473 M N 0.530 120.100 119.600 -0.049 0.000 2.080 473 M HA -0.065 4.415 4.480 -0.000 0.000 0.260 473 M C 2.265 178.581 176.300 0.026 0.000 1.068 473 M CA 1.285 56.565 55.300 -0.032 0.000 1.109 473 M CB -1.267 31.282 32.600 -0.085 0.000 1.342 473 M HN 0.407 nan 8.290 nan 0.000 0.405 474 E N -0.869 119.340 120.200 0.014 0.000 2.070 474 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 474 E C 2.181 178.814 176.600 0.056 0.000 1.004 474 E CA 1.312 57.724 56.400 0.019 0.000 0.805 474 E CB -0.118 29.576 29.700 -0.010 0.000 0.744 474 E HN 0.439 nan 8.360 nan 0.000 0.451 475 H N 0.243 119.297 119.070 -0.027 0.000 2.389 475 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 475 H C 2.157 177.479 175.328 -0.010 0.000 1.081 475 H CA 1.236 57.269 56.048 -0.026 0.000 1.345 475 H CB -0.146 29.594 29.762 -0.037 0.000 1.393 475 H HN 0.196 nan 8.280 nan 0.000 0.520 476 L N 0.513 121.843 121.223 0.178 0.000 2.017 476 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 476 L C 2.655 179.592 176.870 0.111 0.000 1.073 476 L CA 1.249 56.160 54.840 0.117 0.000 0.745 476 L CB -0.972 41.152 42.059 0.108 0.000 0.894 476 L HN 0.268 nan 8.230 nan 0.000 0.432 477 L N -0.502 120.778 121.223 0.096 0.000 2.042 477 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 477 L C 2.320 179.224 176.870 0.057 0.000 1.076 477 L CA 1.434 56.317 54.840 0.072 0.000 0.749 477 L CB -0.485 41.607 42.059 0.056 0.000 0.893 477 L HN 0.434 nan 8.230 nan 0.000 0.432 478 N N 0.277 119.009 118.700 0.052 0.000 2.149 478 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 478 N C 0.861 176.395 175.510 0.041 0.000 1.019 478 N CA 1.575 54.639 53.050 0.025 0.000 0.857 478 N CB -0.180 38.292 38.487 -0.024 0.000 0.997 478 N HN 0.494 nan 8.380 nan 0.000 0.426 484 V N -1.443 118.490 119.914 0.031 0.000 3.155 484 V HA 0.702 4.822 4.120 -0.000 0.000 0.313 484 V C -0.270 175.846 176.094 0.036 0.000 1.162 484 V CA -0.693 61.627 62.300 0.033 0.000 1.048 484 V CB 1.754 33.601 31.823 0.039 0.000 1.092 484 V HN 0.292 nan 8.190 nan 0.000 0.447 485 V N 2.254 122.190 119.914 0.037 0.000 2.455 485 V HA 0.306 4.426 4.120 -0.000 0.000 0.273 485 V C -2.025 174.099 176.094 0.051 0.000 1.045 485 V CA -1.029 61.294 62.300 0.039 0.000 0.976 485 V CB 0.428 32.271 31.823 0.034 0.000 0.993 485 V HN 0.930 nan 8.190 nan 0.000 0.475 486 P HA 0.038 nan 4.420 nan 0.000 0.260 486 P C 0.279 177.634 177.300 0.091 0.000 1.185 486 P CA 0.330 63.477 63.100 0.077 0.000 0.763 486 P CB 0.432 32.174 31.700 0.069 0.000 0.776 487 V N 2.693 122.675 119.914 0.113 0.000 3.276 487 V HA -0.004 4.116 4.120 -0.000 0.000 0.319 487 V C 1.473 177.636 176.094 0.115 0.000 1.427 487 V CA -0.123 62.234 62.300 0.097 0.000 1.102 487 V CB -1.354 30.515 31.823 0.078 0.000 1.020 487 V HN 0.520 nan 8.190 nan 0.000 0.456 488 Y N 2.560 122.885 120.300 0.041 0.000 2.053 488 Y HA -0.339 4.211 4.550 -0.000 0.000 0.277 488 Y C 2.130 178.051 175.900 0.035 0.000 1.159 488 Y CA 2.664 60.790 58.100 0.044 0.000 1.125 488 Y CB 0.030 38.514 38.460 0.039 0.000 0.969 488 Y HN 0.413 nan 8.280 nan 0.000 0.492 489 D N 0.055 120.509 120.400 0.089 0.000 2.117 489 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 489 D C 1.978 178.245 176.300 -0.055 0.000 0.987 489 D CA 1.393 55.394 54.000 0.002 0.000 0.829 489 D CB -0.568 40.276 40.800 0.074 0.000 0.961 489 D HN 0.328 nan 8.370 nan 0.000 0.460 490 L N 0.248 121.458 121.223 -0.022 0.000 2.012 490 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 490 L C 1.804 178.633 176.870 -0.068 0.000 1.073 490 L CA 1.464 56.285 54.840 -0.030 0.000 0.748 490 L CB -0.574 41.482 42.059 -0.005 0.000 0.891 490 L HN 0.015 nan 8.230 nan 0.000 0.431 491 L N -1.084 120.087 121.223 -0.086 0.000 2.042 491 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 491 L C 2.398 179.171 176.870 -0.161 0.000 1.076 491 L CA 1.792 56.564 54.840 -0.114 0.000 0.749 491 L CB -1.164 40.846 42.059 -0.081 0.000 0.893 491 L HN 0.409 nan 8.230 nan 0.000 0.432 492 L N -0.854 120.250 121.223 -0.199 0.000 2.017 492 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 492 L C 2.457 179.262 176.870 -0.109 0.000 1.073 492 L CA 1.732 56.468 54.840 -0.174 0.000 0.745 492 L CB -0.745 41.195 42.059 -0.199 0.000 0.894 492 L HN 0.257 nan 8.230 nan 0.000 0.432 493 E N -0.320 119.827 120.200 -0.088 0.000 2.058 493 E HA -0.258 4.091 4.350 -0.000 0.000 0.194 493 E C 2.198 178.760 176.600 -0.065 0.000 0.997 493 E CA 2.047 58.413 56.400 -0.057 0.000 0.801 493 E CB -0.404 29.271 29.700 -0.041 0.000 0.746 493 E HN 0.606 nan 8.360 nan 0.000 0.450 494 M N 0.281 119.826 119.600 -0.090 0.000 2.086 494 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 494 M C 2.588 178.801 176.300 -0.146 0.000 1.067 494 M CA 1.154 56.387 55.300 -0.112 0.000 1.116 494 M CB -0.356 32.162 32.600 -0.136 0.000 1.348 494 M HN 0.081 nan 8.290 nan 0.000 0.407 495 L N 0.321 121.435 121.223 -0.182 0.000 2.046 495 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 495 L C 2.423 179.254 176.870 -0.065 0.000 1.077 495 L CA 1.344 56.061 54.840 -0.206 0.000 0.747 495 L CB -0.469 41.472 42.059 -0.196 0.000 0.896 495 L HN 0.399 nan 8.230 nan 0.000 0.432 496 N N 0.082 118.762 118.700 -0.034 0.000 2.104 496 N HA -0.180 4.559 4.740 -0.000 0.000 0.190 496 N C 1.623 177.160 175.510 0.045 0.000 1.024 496 N CA 1.576 54.636 53.050 0.016 0.000 0.853 496 N CB 0.029 38.510 38.487 -0.010 0.000 1.008 496 N HN 0.464 nan 8.380 nan 0.000 0.424 497 A N -0.796 122.034 122.820 0.017 0.000 2.119 497 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 497 A C -0.076 177.564 177.584 0.094 0.000 1.152 497 A CA 0.575 52.629 52.037 0.028 0.000 0.708 497 A CB -0.364 18.634 19.000 -0.004 0.000 0.805 497 A HN 0.564 nan 8.150 nan 0.000 0.460 498 H N -2.225 116.799 119.070 -0.076 0.000 2.929 498 H HA -0.122 4.434 4.556 -0.001 0.000 0.341 498 H C 0.436 175.716 175.328 -0.080 0.000 1.258 498 H CA 0.588 56.588 56.048 -0.081 0.000 1.185 498 H CB -1.430 28.296 29.762 -0.060 0.000 1.553 498 H HN 0.645 nan 8.280 nan 0.000 0.438 499 V N -1.869 117.967 119.914 -0.130 0.000 3.392 499 V HA 0.283 4.402 4.120 -0.000 0.000 0.294 499 V C 0.619 176.614 176.094 -0.166 0.000 1.561 499 V CA -0.198 62.037 62.300 -0.108 0.000 1.056 499 V CB 0.597 32.382 31.823 -0.064 0.000 0.882 499 V HN 0.224 nan 8.190 nan 0.000 0.440 500 L N 3.238 124.298 121.223 -0.273 0.000 2.456 500 L HA 0.524 4.864 4.340 -0.000 0.000 0.277 500 L C 0.925 177.602 176.870 -0.321 0.000 1.124 500 L CA 0.499 55.126 54.840 -0.355 0.000 0.880 500 L CB -0.827 40.876 42.059 -0.594 0.000 1.192 500 L HN 0.484 nan 8.230 nan 0.000 0.463 501 R N 0.000 120.398 120.500 -0.170 0.000 2.786 501 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 501 R CA 0.000 56.057 56.100 -0.071 0.000 0.921 501 R CB 0.000 30.323 30.300 0.039 0.000 0.687 501 R HN 0.000 nan 8.270 nan 0.000 0.535