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 1x7b_1_B DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMXX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNA 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.794 176.870 -0.127 0.000 1.165 263 L CA 0.000 54.780 54.840 -0.099 0.000 0.813 263 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 264 S N 3.732 119.338 115.700 -0.156 0.000 2.632 264 S HA 0.621 5.088 4.470 -0.004 0.000 0.267 264 S C -2.042 172.361 174.600 -0.329 0.000 1.276 264 S CA -0.730 57.339 58.200 -0.219 0.000 0.998 264 S CB 1.066 64.129 63.200 -0.228 0.000 0.953 264 S HN 0.590 nan 8.310 nan 0.000 0.547 265 P HA -0.119 nan 4.420 nan 0.000 0.216 265 P C 1.436 178.257 177.300 -0.797 0.000 1.150 265 P CA 1.343 64.108 63.100 -0.558 0.000 0.837 265 P CB 0.052 31.380 31.700 -0.620 0.000 0.786 266 E N -0.208 119.275 120.200 -1.196 0.000 2.077 266 E HA -0.238 4.110 4.350 -0.004 0.000 0.193 266 E C 2.009 178.359 176.600 -0.417 0.000 0.989 266 E CA 1.075 56.851 56.400 -1.040 0.000 0.800 266 E CB -0.276 28.943 29.700 -0.802 0.000 0.746 266 E HN 0.265 nan 8.360 nan 0.000 0.452 267 Q N -0.035 119.575 119.800 -0.317 0.000 2.170 267 Q HA -0.168 4.169 4.340 -0.004 0.000 0.203 267 Q C 2.239 178.144 176.000 -0.158 0.000 0.976 267 Q CA 0.926 56.621 55.803 -0.181 0.000 0.858 267 Q CB -0.049 28.601 28.738 -0.147 0.000 0.907 267 Q HN 0.269 nan 8.270 nan 0.000 0.433 268 L N -0.090 121.015 121.223 -0.197 0.000 2.056 268 L HA -0.122 4.215 4.340 -0.004 0.000 0.207 268 L C 2.056 178.854 176.870 -0.120 0.000 1.078 268 L CA 1.399 56.147 54.840 -0.153 0.000 0.749 268 L CB -0.463 41.497 42.059 -0.164 0.000 0.901 268 L HN -0.024 nan 8.230 nan 0.000 0.433 269 V N -0.771 119.065 119.914 -0.132 0.000 2.358 269 V HA -0.254 3.864 4.120 -0.004 0.000 0.246 269 V C 2.511 178.590 176.094 -0.024 0.000 1.047 269 V CA 1.285 63.552 62.300 -0.056 0.000 1.035 269 V CB -0.553 31.280 31.823 0.017 0.000 0.658 269 V HN 0.325 nan 8.190 nan 0.000 0.452 270 L N -0.073 121.130 121.223 -0.034 0.000 2.083 270 L HA -0.132 4.206 4.340 -0.004 0.000 0.209 270 L C 2.591 179.458 176.870 -0.004 0.000 1.083 270 L CA 2.189 57.029 54.840 -0.000 0.000 0.752 270 L CB -1.444 40.608 42.059 -0.011 0.000 0.899 270 L HN 0.340 nan 8.230 nan 0.000 0.433 271 T N -0.493 114.040 114.554 -0.034 0.000 2.746 271 T HA -0.153 4.194 4.350 -0.004 0.000 0.267 271 T C 1.986 176.676 174.700 -0.017 0.000 1.039 271 T CA 1.252 63.332 62.100 -0.034 0.000 1.142 271 T CB -0.213 68.617 68.868 -0.064 0.000 0.866 271 T HN 0.212 nan 8.240 nan 0.000 0.444 272 L N 0.325 121.535 121.223 -0.022 0.000 2.156 272 L HA 0.077 4.415 4.340 -0.004 0.000 0.208 272 L C 2.466 179.375 176.870 0.065 0.000 1.095 272 L CA 0.684 55.534 54.840 0.016 0.000 0.770 272 L CB -0.543 41.508 42.059 -0.013 0.000 0.914 272 L HN 0.227 nan 8.230 nan 0.000 0.439 273 L N 0.295 121.545 121.223 0.046 0.000 2.012 273 L HA -0.263 4.074 4.340 -0.004 0.000 0.210 273 L C 2.717 179.657 176.870 0.117 0.000 1.073 273 L CA 1.832 56.730 54.840 0.096 0.000 0.748 273 L CB -0.179 41.946 42.059 0.110 0.000 0.891 273 L HN 0.392 nan 8.230 nan 0.000 0.431 274 E N -0.133 120.115 120.200 0.081 0.000 2.106 274 E HA -0.220 4.127 4.350 -0.004 0.000 0.192 274 E C 1.890 178.543 176.600 0.089 0.000 0.984 274 E CA 1.003 57.446 56.400 0.072 0.000 0.806 274 E CB -0.084 29.643 29.700 0.044 0.000 0.750 274 E HN 0.549 nan 8.360 nan 0.000 0.458 275 A N 1.159 124.041 122.820 0.104 0.000 2.172 275 A HA -0.065 4.252 4.320 -0.004 0.000 0.216 275 A C 0.871 178.629 177.584 0.291 0.000 1.154 275 A CA 0.264 52.398 52.037 0.161 0.000 0.701 275 A CB -0.222 18.839 19.000 0.102 0.000 0.789 275 A HN 0.176 nan 8.150 nan 0.000 0.465 276 E N 1.303 121.635 120.200 0.220 0.000 2.529 276 E HA 0.063 4.411 4.350 -0.004 0.000 0.259 276 E C -2.177 174.493 176.600 0.116 0.000 0.966 276 E CA -1.363 55.138 56.400 0.169 0.000 0.937 276 E CB 0.385 30.188 29.700 0.172 0.000 0.923 276 E HN 0.361 nan 8.360 nan 0.000 0.468 277 P HA 0.248 nan 4.420 nan 0.000 0.277 277 P C -2.462 174.821 177.300 -0.029 0.000 1.240 277 P CA -1.344 61.756 63.100 -0.000 0.000 0.798 277 P CB 0.192 31.886 31.700 -0.010 0.000 0.979 278 P HA 0.164 nan 4.420 nan 0.000 0.275 278 P C -0.227 177.064 177.300 -0.014 0.000 1.228 278 P CA -0.089 62.950 63.100 -0.102 0.000 0.786 278 P CB 0.472 32.084 31.700 -0.148 0.000 0.927 279 H N -0.040 118.988 119.070 -0.070 0.000 2.964 279 H HA 0.116 4.669 4.556 -0.005 0.000 0.328 279 H C 0.191 175.512 175.328 -0.011 0.000 1.030 279 H CA -0.836 55.192 56.048 -0.033 0.000 1.445 279 H CB 0.657 30.409 29.762 -0.017 0.000 1.449 279 H HN 0.143 nan 8.280 nan 0.000 0.581 280 V N 6.020 126.014 119.914 0.132 0.000 2.555 280 V HA -0.006 4.111 4.120 -0.004 0.000 0.286 280 V C 0.473 176.632 176.094 0.109 0.000 1.044 280 V CA -0.098 62.289 62.300 0.144 0.000 1.026 280 V CB 0.669 32.594 31.823 0.169 0.000 0.981 280 V HN 0.495 nan 8.190 nan 0.000 0.480 281 L N 6.356 127.640 121.223 0.102 0.000 2.264 281 L HA 0.602 4.940 4.340 -0.004 0.000 0.289 281 L C -0.489 176.422 176.870 0.069 0.000 1.044 281 L CA -0.261 54.625 54.840 0.077 0.000 0.807 281 L CB 1.284 43.382 42.059 0.066 0.000 1.192 281 L HN 0.540 nan 8.230 nan 0.000 0.425 282 I N 2.011 122.619 120.570 0.063 0.000 2.644 282 I HA 0.350 4.518 4.170 -0.004 0.000 0.291 282 I C -0.391 175.758 176.117 0.054 0.000 1.180 282 I CA 0.177 61.512 61.300 0.059 0.000 1.040 282 I CB 2.289 40.329 38.000 0.066 0.000 1.255 282 I HN 0.397 nan 8.210 nan 0.000 0.422 283 S N 6.020 121.745 115.700 0.042 0.000 2.616 283 S HA 0.516 4.984 4.470 -0.004 0.000 0.277 283 S C -0.197 174.421 174.600 0.029 0.000 1.234 283 S CA -0.668 57.550 58.200 0.029 0.000 1.028 283 S CB 1.006 64.213 63.200 0.012 0.000 0.988 283 S HN 0.609 nan 8.310 nan 0.000 0.522 284 R N 2.867 123.372 120.500 0.009 0.000 2.389 284 R HA 0.201 4.538 4.340 -0.004 0.000 0.295 284 R C -2.321 173.889 176.300 -0.150 0.000 1.075 284 R CA -1.457 54.617 56.100 -0.043 0.000 1.005 284 R CB 0.138 30.406 30.300 -0.053 0.000 0.987 284 R HN 0.384 nan 8.270 nan 0.000 0.452 285 P HA -0.030 nan 4.420 nan 0.000 0.265 285 P C 0.063 177.218 177.300 -0.241 0.000 1.187 285 P CA 0.054 63.020 63.100 -0.222 0.000 0.766 285 P CB 0.883 32.430 31.700 -0.255 0.000 0.820 286 S N 1.582 117.196 115.700 -0.143 0.000 2.351 286 S HA -0.091 4.376 4.470 -0.004 0.000 0.220 286 S C 1.252 175.772 174.600 -0.135 0.000 1.035 286 S CA 1.346 59.477 58.200 -0.115 0.000 1.031 286 S CB -0.617 62.541 63.200 -0.071 0.000 0.928 286 S HN 0.833 nan 8.310 nan 0.000 0.433 287 A N 2.421 125.165 122.820 -0.128 0.000 2.366 287 A HA 0.489 4.806 4.320 -0.004 0.000 0.249 287 A C -2.452 175.029 177.584 -0.172 0.000 1.084 287 A CA -1.338 50.632 52.037 -0.111 0.000 0.794 287 A CB -0.508 18.451 19.000 -0.070 0.000 1.034 287 A HN 0.150 nan 8.150 nan 0.000 0.491 288 P HA 0.142 nan 4.420 nan 0.000 0.265 288 P C -0.516 176.749 177.300 -0.060 0.000 1.193 288 P CA 0.201 63.243 63.100 -0.097 0.000 0.765 288 P CB 0.070 31.762 31.700 -0.013 0.000 0.823 289 F N 1.345 121.297 119.950 0.004 0.000 2.642 289 F HA 0.059 4.583 4.527 -0.005 0.000 0.371 289 F C 1.662 177.460 175.800 -0.003 0.000 1.120 289 F CA 0.882 58.881 58.000 -0.001 0.000 1.331 289 F CB -0.300 38.700 39.000 0.001 0.000 1.044 289 F HN 0.239 nan 8.300 nan 0.000 0.594 290 T N -0.997 113.698 114.554 0.236 0.000 2.942 290 T HA 0.290 4.637 4.350 -0.004 0.000 0.289 290 T C 0.886 175.647 174.700 0.102 0.000 1.044 290 T CA -0.775 61.397 62.100 0.120 0.000 1.023 290 T CB 1.630 70.543 68.868 0.076 0.000 1.123 290 T HN 0.708 nan 8.240 nan 0.000 0.512 291 E N 0.479 120.708 120.200 0.047 0.000 2.114 291 E HA -0.242 4.106 4.350 -0.004 0.000 0.199 291 E C 2.151 178.765 176.600 0.024 0.000 1.008 291 E CA 1.673 58.083 56.400 0.016 0.000 0.810 291 E CB -0.482 29.221 29.700 0.005 0.000 0.739 291 E HN 0.776 nan 8.360 nan 0.000 0.456 292 A N 0.637 123.480 122.820 0.039 0.000 1.872 292 A HA -0.164 4.154 4.320 -0.004 0.000 0.214 292 A C 2.328 179.953 177.584 0.068 0.000 1.187 292 A CA 1.897 53.959 52.037 0.041 0.000 0.614 292 A CB -0.740 18.282 19.000 0.036 0.000 0.826 292 A HN 0.448 nan 8.150 nan 0.000 0.442 293 S N -0.458 115.310 115.700 0.114 0.000 2.399 293 S HA -0.219 4.249 4.470 -0.004 0.000 0.231 293 S C 2.075 176.825 174.600 0.249 0.000 1.022 293 S CA 1.712 60.018 58.200 0.176 0.000 0.983 293 S CB -0.581 62.737 63.200 0.196 0.000 0.803 293 S HN 0.565 nan 8.310 nan 0.000 0.480 294 M N 0.390 120.096 119.600 0.177 0.000 2.099 294 M HA 0.012 4.489 4.480 -0.004 0.000 0.262 294 M C 2.003 178.229 176.300 -0.122 0.000 1.067 294 M CA 1.535 56.739 55.300 -0.159 0.000 1.124 294 M CB -0.217 32.136 32.600 -0.411 0.000 1.353 294 M HN 0.225 nan 8.290 nan 0.000 0.410 295 M N -0.338 119.233 119.600 -0.049 0.000 2.279 295 M HA -0.172 4.305 4.480 -0.004 0.000 0.264 295 M C 2.158 178.457 176.300 -0.002 0.000 1.062 295 M CA 1.530 56.818 55.300 -0.021 0.000 1.099 295 M CB -1.221 31.386 32.600 0.010 0.000 1.394 295 M HN 0.447 nan 8.290 nan 0.000 0.426 296 M N -0.018 119.596 119.600 0.023 0.000 2.156 296 M HA -0.056 4.421 4.480 -0.004 0.000 0.264 296 M C 2.189 178.511 176.300 0.037 0.000 1.067 296 M CA 1.606 56.928 55.300 0.037 0.000 1.131 296 M CB -0.348 32.285 32.600 0.056 0.000 1.368 296 M HN 0.113 nan 8.290 nan 0.000 0.416 297 S N 0.392 116.121 115.700 0.049 0.000 2.368 297 S HA -0.101 4.367 4.470 -0.004 0.000 0.225 297 S C 1.851 176.436 174.600 -0.026 0.000 1.030 297 S CA 1.518 59.745 58.200 0.045 0.000 0.999 297 S CB -0.611 62.656 63.200 0.112 0.000 0.844 297 S HN 0.509 nan 8.310 nan 0.000 0.459 298 L N 1.280 122.448 121.223 -0.091 0.000 2.027 298 L HA -0.103 4.234 4.340 -0.004 0.000 0.206 298 L C 3.006 179.882 176.870 0.009 0.000 1.074 298 L CA 1.608 56.391 54.840 -0.096 0.000 0.745 298 L CB -1.438 40.536 42.059 -0.141 0.000 0.898 298 L HN 0.474 nan 8.230 nan 0.000 0.433 299 T N -2.637 111.928 114.554 0.019 0.000 2.821 299 T HA -0.186 4.161 4.350 -0.004 0.000 0.267 299 T C 1.860 176.581 174.700 0.034 0.000 1.046 299 T CA 0.953 63.075 62.100 0.037 0.000 1.139 299 T CB -0.198 68.682 68.868 0.021 0.000 0.871 299 T HN 0.221 nan 8.240 nan 0.000 0.454 300 K N 0.417 120.835 120.400 0.031 0.000 2.057 300 K HA 0.066 4.383 4.320 -0.004 0.000 0.206 300 K C 2.238 178.862 176.600 0.041 0.000 1.050 300 K CA 1.180 57.487 56.287 0.034 0.000 0.935 300 K CB -0.423 32.100 32.500 0.037 0.000 0.715 300 K HN 0.217 nan 8.250 nan 0.000 0.439 301 L N 1.198 122.451 121.223 0.050 0.000 2.017 301 L HA -0.140 4.197 4.340 -0.004 0.000 0.208 301 L C 2.189 179.109 176.870 0.083 0.000 1.073 301 L CA 1.938 56.821 54.840 0.071 0.000 0.745 301 L CB -0.757 41.351 42.059 0.083 0.000 0.894 301 L HN 0.119 nan 8.230 nan 0.000 0.432 302 A N -0.821 122.056 122.820 0.095 0.000 1.908 302 A HA -0.309 4.008 4.320 -0.004 0.000 0.218 302 A C 2.099 179.714 177.584 0.053 0.000 1.181 302 A CA 2.035 54.143 52.037 0.119 0.000 0.627 302 A CB -1.141 17.964 19.000 0.175 0.000 0.818 302 A HN 0.614 nan 8.150 nan 0.000 0.445 303 D N -0.837 119.573 120.400 0.017 0.000 2.117 303 D HA -0.138 4.499 4.640 -0.004 0.000 0.197 303 D C 2.022 178.303 176.300 -0.031 0.000 0.987 303 D CA 1.608 55.592 54.000 -0.027 0.000 0.829 303 D CB -0.026 40.763 40.800 -0.019 0.000 0.961 303 D HN 0.468 nan 8.370 nan 0.000 0.460 304 K N -0.018 120.377 120.400 -0.008 0.000 2.057 304 K HA -0.096 4.221 4.320 -0.004 0.000 0.206 304 K C 2.172 178.751 176.600 -0.034 0.000 1.050 304 K CA 1.016 57.280 56.287 -0.038 0.000 0.935 304 K CB -0.027 32.486 32.500 0.022 0.000 0.715 304 K HN 0.260 nan 8.250 nan 0.000 0.439 305 E N 0.899 121.141 120.200 0.069 0.000 2.106 305 E HA -0.132 4.216 4.350 -0.004 0.000 0.192 305 E C 2.027 178.682 176.600 0.093 0.000 0.984 305 E CA 0.666 57.146 56.400 0.133 0.000 0.806 305 E CB -0.024 29.751 29.700 0.124 0.000 0.750 305 E HN 0.211 nan 8.360 nan 0.000 0.458 306 L N 0.486 121.734 121.223 0.041 0.000 2.042 306 L HA -0.208 4.129 4.340 -0.004 0.000 0.210 306 L C 2.427 179.300 176.870 0.005 0.000 1.076 306 L CA 0.817 55.667 54.840 0.017 0.000 0.749 306 L CB -0.402 41.607 42.059 -0.084 0.000 0.893 306 L HN 0.074 nan 8.230 nan 0.000 0.432 307 V N -1.002 118.874 119.914 -0.063 0.000 2.343 307 V HA -0.292 3.825 4.120 -0.004 0.000 0.247 307 V C 2.473 178.542 176.094 -0.040 0.000 1.051 307 V CA 1.620 63.863 62.300 -0.095 0.000 1.036 307 V CB -0.790 30.913 31.823 -0.200 0.000 0.654 307 V HN 0.461 nan 8.190 nan 0.000 0.451 308 H N -1.029 118.082 119.070 0.068 0.000 2.428 308 H HA -0.034 4.519 4.556 -0.004 0.000 0.296 308 H C 2.176 177.585 175.328 0.136 0.000 1.062 308 H CA 1.758 57.860 56.048 0.090 0.000 1.350 308 H CB -0.262 29.546 29.762 0.077 0.000 1.403 308 H HN 0.394 nan 8.280 nan 0.000 0.533 309 M N 0.361 120.106 119.600 0.241 0.000 2.149 309 M HA -0.151 4.326 4.480 -0.004 0.000 0.261 309 M C 1.539 178.024 176.300 0.308 0.000 1.064 309 M CA 1.353 56.818 55.300 0.275 0.000 1.102 309 M CB 0.074 32.795 32.600 0.203 0.000 1.369 309 M HN 0.038 nan 8.290 nan 0.000 0.408 310 I N 0.003 120.682 120.570 0.182 0.000 2.226 310 I HA -0.212 3.955 4.170 -0.004 0.000 0.245 310 I C 2.375 178.558 176.117 0.109 0.000 1.100 310 I CA 1.273 62.648 61.300 0.124 0.000 1.374 310 I CB -1.744 36.309 38.000 0.088 0.000 1.057 310 I HN 0.313 nan 8.210 nan 0.000 0.413 311 S N -0.016 115.773 115.700 0.147 0.000 2.368 311 S HA -0.217 4.250 4.470 -0.004 0.000 0.224 311 S C 1.691 176.366 174.600 0.124 0.000 1.029 311 S CA 1.187 59.465 58.200 0.130 0.000 0.988 311 S CB -0.533 62.767 63.200 0.166 0.000 0.838 311 S HN 0.643 nan 8.310 nan 0.000 0.462 312 W N 2.839 124.135 121.300 -0.006 0.000 2.338 312 W HA -0.160 4.498 4.660 -0.004 0.000 0.304 312 W C 2.354 178.791 176.519 -0.136 0.000 1.212 312 W CA 1.298 58.614 57.345 -0.049 0.000 1.264 312 W CB -0.738 28.702 29.460 -0.034 0.000 1.142 312 W HN 0.233 nan 8.180 nan 0.000 0.512 313 A N 0.946 123.488 122.820 -0.463 0.000 1.908 313 A HA -0.235 4.082 4.320 -0.004 0.000 0.218 313 A C 1.950 179.071 177.584 -0.772 0.000 1.181 313 A CA 2.084 53.486 52.037 -1.057 0.000 0.627 313 A CB -0.811 17.598 19.000 -0.985 0.000 0.818 313 A HN 0.432 nan 8.150 nan 0.000 0.445 314 K N -0.308 119.937 120.400 -0.260 0.000 2.442 314 K HA -0.065 4.252 4.320 -0.004 0.000 0.198 314 K C 1.355 177.919 176.600 -0.061 0.000 1.042 314 K CA 1.156 57.452 56.287 0.015 0.000 0.958 314 K CB -0.061 32.479 32.500 0.065 0.000 0.766 314 K HN 0.443 nan 8.250 nan 0.000 0.474 315 K N 0.512 120.800 120.400 -0.187 0.000 2.367 315 K HA 0.167 4.484 4.320 -0.004 0.000 0.194 315 K C 0.321 176.788 176.600 -0.221 0.000 1.027 315 K CA -0.012 56.182 56.287 -0.155 0.000 1.075 315 K CB 0.410 32.843 32.500 -0.112 0.000 0.845 315 K HN 0.054 nan 8.250 nan 0.000 0.529 316 I N 3.863 124.216 120.570 -0.362 0.000 2.494 316 I HA 0.036 4.203 4.170 -0.004 0.000 0.289 316 I C -2.266 173.764 176.117 -0.145 0.000 1.106 316 I CA -2.144 58.956 61.300 -0.334 0.000 1.369 316 I CB 0.269 37.969 38.000 -0.500 0.000 1.410 316 I HN -0.238 nan 8.210 nan 0.000 0.523 317 P HA -0.106 nan 4.420 nan 0.000 0.257 317 P C 0.893 178.154 177.300 -0.064 0.000 1.153 317 P CA 1.062 64.109 63.100 -0.087 0.000 0.762 317 P CB 0.344 31.981 31.700 -0.105 0.000 0.743 318 G N 2.837 111.612 108.800 -0.042 0.000 2.253 318 G HA2 -0.391 3.567 3.960 -0.004 0.000 0.251 318 G HA3 -0.391 3.567 3.960 -0.004 0.000 0.251 318 G C 0.863 175.755 174.900 -0.015 0.000 0.998 318 G CA 0.223 45.299 45.100 -0.041 0.000 0.621 318 G HN 0.496 nan 8.290 nan 0.000 0.524 319 F N 2.237 122.111 119.950 -0.127 0.000 2.095 319 F HA -0.075 4.450 4.527 -0.004 0.000 0.298 319 F C 2.723 178.467 175.800 -0.093 0.000 1.104 319 F CA 3.065 60.991 58.000 -0.122 0.000 1.232 319 F CB -0.319 38.578 39.000 -0.173 0.000 0.987 319 F HN 0.512 nan 8.300 nan 0.000 0.475 320 V N -2.267 117.630 119.914 -0.029 0.000 3.078 320 V HA -0.126 3.992 4.120 -0.004 0.000 0.265 320 V C 1.534 177.535 176.094 -0.156 0.000 1.122 320 V CA 1.786 64.022 62.300 -0.107 0.000 1.141 320 V CB -0.935 30.883 31.823 -0.008 0.000 0.735 320 V HN 0.441 nan 8.190 nan 0.000 0.498 321 E N 0.372 120.486 120.200 -0.143 0.000 2.442 321 E HA 0.242 4.589 4.350 -0.004 0.000 0.195 321 E C 0.661 177.169 176.600 -0.152 0.000 1.030 321 E CA -0.153 56.175 56.400 -0.120 0.000 0.869 321 E CB 0.150 29.803 29.700 -0.078 0.000 0.857 321 E HN 0.604 nan 8.360 nan 0.000 0.505 322 L N 1.307 122.388 121.223 -0.237 0.000 2.475 322 L HA 0.088 4.426 4.340 -0.004 0.000 0.253 322 L C 0.866 177.594 176.870 -0.236 0.000 1.198 322 L CA -0.566 54.133 54.840 -0.235 0.000 0.814 322 L CB 0.573 42.430 42.059 -0.337 0.000 1.134 322 L HN 0.008 nan 8.230 nan 0.000 0.478 323 S N 0.464 116.056 115.700 -0.180 0.000 2.576 323 S HA 0.061 4.528 4.470 -0.004 0.000 0.276 323 S C 0.856 175.300 174.600 -0.260 0.000 1.339 323 S CA -0.654 57.428 58.200 -0.197 0.000 1.039 323 S CB 0.931 64.063 63.200 -0.114 0.000 0.902 323 S HN 0.584 nan 8.310 nan 0.000 0.516 324 L N 1.857 122.858 121.223 -0.370 0.000 2.089 324 L HA -0.070 4.267 4.340 -0.004 0.000 0.213 324 L C 1.713 178.453 176.870 -0.217 0.000 1.079 324 L CA 1.989 56.616 54.840 -0.354 0.000 0.758 324 L CB -0.758 41.019 42.059 -0.470 0.000 0.891 324 L HN 0.776 nan 8.230 nan 0.000 0.433 325 F N -0.246 119.676 119.950 -0.047 0.000 2.234 325 F HA -0.135 4.389 4.527 -0.005 0.000 0.299 325 F C 2.346 178.131 175.800 -0.025 0.000 1.087 325 F CA 0.981 58.967 58.000 -0.024 0.000 1.340 325 F CB -1.097 37.893 39.000 -0.017 0.000 1.031 325 F HN 0.181 nan 8.300 nan 0.000 0.500 326 D N -0.102 120.354 120.400 0.093 0.000 2.123 326 D HA -0.132 4.505 4.640 -0.004 0.000 0.200 326 D C 2.229 178.529 176.300 0.000 0.000 0.976 326 D CA 0.969 54.987 54.000 0.032 0.000 0.831 326 D CB -0.473 40.303 40.800 -0.040 0.000 0.974 326 D HN 0.348 nan 8.370 nan 0.000 0.469 327 Q N 0.329 120.052 119.800 -0.128 0.000 2.045 327 Q HA -0.125 4.212 4.340 -0.004 0.000 0.206 327 Q C 2.415 178.516 176.000 0.168 0.000 0.991 327 Q CA 1.159 56.889 55.803 -0.121 0.000 0.851 327 Q CB -0.083 28.481 28.738 -0.291 0.000 0.911 327 Q HN 0.150 nan 8.270 nan 0.000 0.418 328 V N 0.748 120.740 119.914 0.130 0.000 2.295 328 V HA -0.268 3.850 4.120 -0.004 0.000 0.246 328 V C 2.325 178.521 176.094 0.171 0.000 1.049 328 V CA 1.989 64.387 62.300 0.163 0.000 1.024 328 V CB -0.637 31.284 31.823 0.164 0.000 0.648 328 V HN 0.324 nan 8.190 nan 0.000 0.447 329 R N -0.173 120.421 120.500 0.157 0.000 2.081 329 R HA -0.136 4.201 4.340 -0.004 0.000 0.235 329 R C 2.311 178.708 176.300 0.162 0.000 1.131 329 R CA 1.593 57.777 56.100 0.141 0.000 0.960 329 R CB -0.288 30.079 30.300 0.113 0.000 0.856 329 R HN 0.451 nan 8.270 nan 0.000 0.436 330 L N 0.548 121.881 121.223 0.183 0.000 1.989 330 L HA -0.231 4.107 4.340 -0.004 0.000 0.211 330 L C 2.527 179.540 176.870 0.239 0.000 1.071 330 L CA 1.356 56.324 54.840 0.213 0.000 0.749 330 L CB -0.476 41.755 42.059 0.287 0.000 0.890 330 L HN 0.275 nan 8.230 nan 0.000 0.431 331 L N -0.525 120.862 121.223 0.273 0.000 2.046 331 L HA -0.205 4.132 4.340 -0.004 0.000 0.208 331 L C 2.574 179.646 176.870 0.336 0.000 1.077 331 L CA 1.316 56.323 54.840 0.278 0.000 0.747 331 L CB -0.476 41.732 42.059 0.249 0.000 0.896 331 L HN 0.289 nan 8.230 nan 0.000 0.432 332 E N -0.795 119.576 120.200 0.285 0.000 2.110 332 E HA -0.225 4.123 4.350 -0.004 0.000 0.193 332 E C 2.283 179.132 176.600 0.415 0.000 0.988 332 E CA 1.416 58.025 56.400 0.347 0.000 0.804 332 E CB -0.118 29.711 29.700 0.214 0.000 0.745 332 E HN 0.284 nan 8.360 nan 0.000 0.458 333 S N 0.066 115.920 115.700 0.257 0.000 2.428 333 S HA -0.099 4.368 4.470 -0.004 0.000 0.230 333 S C 2.025 176.680 174.600 0.092 0.000 1.014 333 S CA 1.200 59.496 58.200 0.160 0.000 0.957 333 S CB -0.079 63.196 63.200 0.124 0.000 0.784 333 S HN 0.567 nan 8.310 nan 0.000 0.499 334 C N 0.706 120.086 119.300 0.133 0.000 3.580 334 C HA 0.436 4.893 4.460 -0.004 0.000 0.337 334 C C 2.437 177.435 174.990 0.013 0.000 1.412 334 C CA -0.133 58.910 59.018 0.042 0.000 1.797 334 C CB -1.514 26.284 27.740 0.096 0.000 2.470 334 C HN 0.814 nan 8.230 nan 0.000 0.691 335 W N 2.232 123.579 121.300 0.077 0.000 2.275 335 W HA -0.348 4.309 4.660 -0.005 0.000 0.321 335 W C 1.894 178.440 176.519 0.045 0.000 1.269 335 W CA 1.941 59.326 57.345 0.066 0.000 1.274 335 W CB -1.444 28.057 29.460 0.068 0.000 1.141 335 W HN 0.378 nan 8.180 nan 0.000 0.493 336 M N 1.608 120.710 119.600 -0.830 0.000 2.229 336 M HA -0.089 4.388 4.480 -0.004 0.000 0.264 336 M C 2.296 178.433 176.300 -0.272 0.000 1.063 336 M CA 2.228 57.116 55.300 -0.686 0.000 1.114 336 M CB -0.805 31.136 32.600 -1.099 0.000 1.387 336 M HN 0.166 nan 8.290 nan 0.000 0.420 337 E N -0.953 119.112 120.200 -0.225 0.000 2.150 337 E HA -0.139 4.208 4.350 -0.004 0.000 0.193 337 E C 1.747 178.320 176.600 -0.046 0.000 0.985 337 E CA 1.287 57.629 56.400 -0.096 0.000 0.814 337 E CB 0.074 29.738 29.700 -0.059 0.000 0.752 337 E HN 0.403 nan 8.360 nan 0.000 0.466 338 V N 1.248 121.145 119.914 -0.029 0.000 2.358 338 V HA -0.249 3.868 4.120 -0.004 0.000 0.246 338 V C 2.391 178.450 176.094 -0.058 0.000 1.047 338 V CA 1.251 63.523 62.300 -0.046 0.000 1.035 338 V CB -0.391 31.422 31.823 -0.018 0.000 0.658 338 V HN 0.332 nan 8.190 nan 0.000 0.452 339 L N -0.917 120.306 121.223 -0.000 0.000 2.012 339 L HA -0.247 4.090 4.340 -0.004 0.000 0.210 339 L C 2.540 179.396 176.870 -0.024 0.000 1.073 339 L CA 1.901 56.752 54.840 0.019 0.000 0.748 339 L CB -0.490 41.636 42.059 0.112 0.000 0.891 339 L HN 0.330 nan 8.230 nan 0.000 0.431 340 M N -1.614 117.965 119.600 -0.035 0.000 2.254 340 M HA -0.191 4.286 4.480 -0.004 0.000 0.265 340 M C 2.269 178.549 176.300 -0.033 0.000 1.066 340 M CA 1.298 56.567 55.300 -0.051 0.000 1.123 340 M CB -0.270 32.308 32.600 -0.037 0.000 1.388 340 M HN 0.244 nan 8.290 nan 0.000 0.425 341 M N 1.008 120.603 119.600 -0.009 0.000 2.086 341 M HA -0.026 4.452 4.480 -0.004 0.000 0.261 341 M C 2.065 178.407 176.300 0.069 0.000 1.067 341 M CA 1.956 57.266 55.300 0.017 0.000 1.116 341 M CB -1.069 31.526 32.600 -0.008 0.000 1.348 341 M HN 0.220 nan 8.290 nan 0.000 0.407 342 G N -0.034 108.801 108.800 0.058 0.000 2.418 342 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.217 342 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.217 342 G C 1.436 176.313 174.900 -0.038 0.000 1.158 342 G CA 1.132 46.282 45.100 0.083 0.000 0.771 342 G HN 0.510 nan 8.290 nan 0.000 0.545 343 L N 0.334 121.487 121.223 -0.117 0.000 2.046 343 L HA 0.073 4.411 4.340 -0.004 0.000 0.208 343 L C 2.777 179.515 176.870 -0.221 0.000 1.077 343 L CA 1.712 56.401 54.840 -0.250 0.000 0.747 343 L CB -0.358 41.478 42.059 -0.371 0.000 0.896 343 L HN 0.246 nan 8.230 nan 0.000 0.432 344 M N -2.087 117.442 119.600 -0.119 0.000 2.132 344 M HA -0.237 4.241 4.480 -0.004 0.000 0.263 344 M C 2.249 178.523 176.300 -0.043 0.000 1.065 344 M CA 2.074 57.338 55.300 -0.060 0.000 1.122 344 M CB -0.764 31.858 32.600 0.036 0.000 1.365 344 M HN 0.557 nan 8.290 nan 0.000 0.411 345 W N 1.920 123.034 121.300 -0.309 0.000 2.355 345 W HA -0.199 4.460 4.660 -0.002 0.000 0.309 345 W C 2.049 178.390 176.519 -0.296 0.000 1.206 345 W CA 1.325 58.411 57.345 -0.432 0.000 1.284 345 W CB -0.214 28.695 29.460 -0.918 0.000 1.145 345 W HN 0.157 nan 8.180 nan 0.000 0.502 346 R N 0.013 120.344 120.500 -0.281 0.000 2.152 346 R HA -0.104 4.233 4.340 -0.004 0.000 0.232 346 R C 1.949 178.079 176.300 -0.283 0.000 1.117 346 R CA 1.645 57.552 56.100 -0.322 0.000 0.981 346 R CB -0.429 29.703 30.300 -0.279 0.000 0.870 346 R HN 0.053 nan 8.270 nan 0.000 0.451 347 S N 0.287 115.847 115.700 -0.234 0.000 2.540 347 S HA 0.032 4.500 4.470 -0.004 0.000 0.218 347 S C 1.448 176.008 174.600 -0.066 0.000 0.977 347 S CA -0.273 57.842 58.200 -0.142 0.000 0.918 347 S CB 0.159 63.253 63.200 -0.176 0.000 0.806 347 S HN 0.111 nan 8.310 nan 0.000 0.496 348 I N 3.350 123.821 120.570 -0.166 0.000 2.145 348 I HA -0.250 3.918 4.170 -0.004 0.000 0.244 348 I C 0.686 176.730 176.117 -0.122 0.000 1.075 348 I CA 1.715 62.926 61.300 -0.149 0.000 1.332 348 I CB -0.067 37.731 38.000 -0.336 0.000 1.033 348 I HN 0.142 nan 8.210 nan 0.000 0.410 349 D N -0.842 119.462 120.400 -0.159 0.000 2.434 349 D HA 0.080 4.717 4.640 -0.004 0.000 0.232 349 D C -0.247 175.792 176.300 -0.435 0.000 1.166 349 D CA 0.268 54.112 54.000 -0.260 0.000 0.830 349 D CB -0.311 40.282 40.800 -0.345 0.000 0.960 349 D HN 0.512 nan 8.370 nan 0.000 0.497 350 H N 0.257 119.262 119.070 -0.109 0.000 2.439 350 H HA 0.193 4.747 4.556 -0.003 0.000 0.228 350 H C -2.365 172.927 175.328 -0.061 0.000 1.423 350 H CA -1.429 54.570 56.048 -0.081 0.000 1.386 350 H CB 0.773 30.482 29.762 -0.090 0.000 1.641 350 H HN -0.047 nan 8.280 nan 0.000 0.508 351 P HA -0.027 nan 4.420 nan 0.000 0.263 351 P C 1.198 178.516 177.300 0.029 0.000 1.175 351 P CA 1.531 64.640 63.100 0.015 0.000 0.761 351 P CB 0.922 32.620 31.700 -0.003 0.000 0.794 352 G N 1.349 110.165 108.800 0.027 0.000 2.212 352 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.266 352 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.266 352 G C 0.173 175.093 174.900 0.034 0.000 0.978 352 G CA 0.640 45.761 45.100 0.034 0.000 0.632 352 G HN 0.677 nan 8.290 nan 0.000 0.537 353 K N -0.234 120.181 120.400 0.024 0.000 2.259 353 K HA 0.820 5.137 4.320 -0.004 0.000 0.252 353 K C -0.403 176.147 176.600 -0.084 0.000 0.936 353 K CA -0.672 55.614 56.287 -0.000 0.000 0.810 353 K CB 1.283 33.805 32.500 0.036 0.000 1.143 353 K HN 0.121 nan 8.250 nan 0.000 0.427 354 L N 4.850 125.989 121.223 -0.141 0.000 2.342 354 L HA 0.451 4.789 4.340 -0.004 0.000 0.276 354 L C -0.590 176.106 176.870 -0.290 0.000 0.997 354 L CA -0.727 53.926 54.840 -0.313 0.000 0.838 354 L CB 1.188 42.960 42.059 -0.478 0.000 1.224 354 L HN 0.472 nan 8.230 nan 0.000 0.416 355 I N 3.695 124.055 120.570 -0.349 0.000 2.224 355 I HA 0.034 4.201 4.170 -0.004 0.000 0.293 355 I C 0.897 176.847 176.117 -0.278 0.000 1.155 355 I CA 0.144 61.281 61.300 -0.272 0.000 1.297 355 I CB -0.371 37.432 38.000 -0.328 0.000 1.487 355 I HN 0.580 nan 8.210 nan 0.000 0.564 356 F N 2.994 122.843 119.950 -0.169 0.000 2.269 356 F HA 0.029 4.553 4.527 -0.005 0.000 0.301 356 F C 1.381 177.103 175.800 -0.131 0.000 1.082 356 F CA 0.834 58.748 58.000 -0.142 0.000 1.360 356 F CB 0.123 39.057 39.000 -0.110 0.000 1.041 356 F HN 0.534 nan 8.300 nan 0.000 0.512 357 A N -2.079 120.770 122.820 0.049 0.000 2.586 357 A HA 0.449 4.766 4.320 -0.004 0.000 0.291 357 A C -2.099 175.482 177.584 -0.004 0.000 1.062 357 A CA -1.049 50.985 52.037 -0.006 0.000 0.666 357 A CB 0.007 19.038 19.000 0.052 0.000 1.281 357 A HN -0.171 nan 8.150 nan 0.000 0.421 358 P HA -0.178 nan 4.420 nan 0.000 0.217 358 P C 0.411 177.717 177.300 0.010 0.000 1.158 358 P CA 2.320 65.430 63.100 0.016 0.000 0.887 358 P CB 0.247 31.977 31.700 0.050 0.000 0.792 359 D N -1.958 118.459 120.400 0.029 0.000 2.643 359 D HA 0.152 4.789 4.640 -0.004 0.000 0.244 359 D C -0.554 175.779 176.300 0.056 0.000 1.257 359 D CA -0.198 53.820 54.000 0.031 0.000 0.831 359 D CB -0.589 40.226 40.800 0.026 0.000 1.043 359 D HN -0.134 nan 8.370 nan 0.000 0.488 360 L N 1.176 122.444 121.223 0.075 0.000 2.625 360 L HA 0.374 4.712 4.340 -0.004 0.000 0.255 360 L C -1.465 175.497 176.870 0.153 0.000 1.493 360 L CA -0.594 54.326 54.840 0.134 0.000 0.796 360 L CB 1.206 43.349 42.059 0.141 0.000 1.064 360 L HN -0.168 nan 8.230 nan 0.000 0.516 361 V N 3.407 123.388 119.914 0.110 0.000 2.334 361 V HA 0.339 4.457 4.120 -0.004 0.000 0.267 361 V C 0.337 176.513 176.094 0.137 0.000 1.040 361 V CA -0.343 62.001 62.300 0.074 0.000 0.866 361 V CB 1.005 32.829 31.823 0.001 0.000 1.019 361 V HN 0.333 nan 8.190 nan 0.000 0.468 362 L N 3.688 125.013 121.223 0.169 0.000 2.289 362 L HA 0.532 4.869 4.340 -0.004 0.000 0.285 362 L C 0.043 176.992 176.870 0.131 0.000 1.049 362 L CA -0.475 54.471 54.840 0.177 0.000 0.804 362 L CB 1.497 43.657 42.059 0.168 0.000 1.195 362 L HN 0.480 nan 8.230 nan 0.000 0.428 363 D N 1.743 122.239 120.400 0.159 0.000 2.283 363 D HA 0.072 4.709 4.640 -0.004 0.000 0.248 363 D C 1.012 177.429 176.300 0.196 0.000 1.072 363 D CA -0.351 53.730 54.000 0.134 0.000 0.929 363 D CB 1.298 42.169 40.800 0.118 0.000 1.182 363 D HN 0.319 nan 8.370 nan 0.000 0.433 364 R N 2.020 122.622 120.500 0.170 0.000 2.170 364 R HA -0.184 4.154 4.340 -0.004 0.000 0.242 364 R C 0.784 177.208 176.300 0.207 0.000 1.145 364 R CA 1.871 58.112 56.100 0.235 0.000 0.984 364 R CB -0.373 30.015 30.300 0.146 0.000 0.869 364 R HN 0.626 nan 8.270 nan 0.000 0.455 365 D N -0.201 120.283 120.400 0.139 0.000 2.097 365 D HA -0.165 4.472 4.640 -0.004 0.000 0.197 365 D C 1.387 177.733 176.300 0.077 0.000 0.984 365 D CA 1.159 55.213 54.000 0.089 0.000 0.826 365 D CB -0.746 40.099 40.800 0.074 0.000 0.973 365 D HN 0.368 nan 8.370 nan 0.000 0.460 366 E N 0.335 120.609 120.200 0.123 0.000 2.333 366 E HA -0.106 4.241 4.350 -0.004 0.000 0.200 366 E C 1.989 178.585 176.600 -0.007 0.000 1.010 366 E CA 0.927 57.392 56.400 0.109 0.000 0.841 366 E CB -0.454 29.359 29.700 0.189 0.000 0.757 366 E HN 0.552 nan 8.360 nan 0.000 0.508 367 G N 0.726 109.482 108.800 -0.074 0.000 2.708 367 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.210 367 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.210 367 G C 1.383 176.094 174.900 -0.315 0.000 1.141 367 G CA 0.158 44.959 45.100 -0.498 0.000 0.788 367 G HN 0.061 nan 8.290 nan 0.000 0.531 368 K N 0.127 120.444 120.400 -0.138 0.000 2.167 368 K HA -0.007 4.310 4.320 -0.004 0.000 0.203 368 K C 2.436 178.994 176.600 -0.071 0.000 1.052 368 K CA 1.025 57.260 56.287 -0.087 0.000 0.956 368 K CB -0.368 32.112 32.500 -0.032 0.000 0.735 368 K HN 0.485 nan 8.250 nan 0.000 0.451 369 C N -1.006 118.258 119.300 -0.060 0.000 2.511 369 C HA 0.219 4.676 4.460 -0.004 0.000 0.277 369 C C 0.496 175.457 174.990 -0.049 0.000 1.451 369 C CA -0.911 58.089 59.018 -0.030 0.000 1.735 369 C CB -1.017 26.733 27.740 0.017 0.000 1.704 369 C HN -0.103 nan 8.230 nan 0.000 0.571 370 V N 1.973 121.828 119.914 -0.097 0.000 2.325 370 V HA 0.287 4.405 4.120 -0.004 0.000 0.280 370 V C -0.149 175.923 176.094 -0.038 0.000 1.016 370 V CA -0.089 62.170 62.300 -0.068 0.000 0.818 370 V CB 0.989 32.747 31.823 -0.108 0.000 1.019 370 V HN 0.323 nan 8.190 nan 0.000 0.434 371 E N 3.725 123.921 120.200 -0.008 0.000 2.905 371 E HA 0.247 4.594 4.350 -0.004 0.000 0.240 371 E C 1.275 177.909 176.600 0.058 0.000 0.990 371 E CA 1.597 57.996 56.400 -0.001 0.000 0.954 371 E CB -0.163 29.526 29.700 -0.018 0.000 0.908 371 E HN 1.048 nan 8.360 nan 0.000 0.532 372 G N 3.921 112.736 108.800 0.025 0.000 2.136 372 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.242 372 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.242 372 G C 0.694 175.607 174.900 0.021 0.000 0.989 372 G CA 0.274 45.412 45.100 0.064 0.000 0.682 372 G HN 0.613 nan 8.290 nan 0.000 0.522 373 I N -0.870 119.603 120.570 -0.162 0.000 3.339 373 I HA 0.263 4.431 4.170 -0.004 0.000 0.285 373 I C 2.456 178.268 176.117 -0.508 0.000 1.201 373 I CA 0.476 61.494 61.300 -0.469 0.000 1.434 373 I CB 0.034 37.658 38.000 -0.627 0.000 1.152 373 I HN 0.240 nan 8.210 nan 0.000 0.443 374 L N 1.629 122.595 121.223 -0.428 0.000 2.013 374 L HA -0.296 4.041 4.340 -0.004 0.000 0.212 374 L C 2.610 179.424 176.870 -0.094 0.000 1.073 374 L CA 2.488 57.142 54.840 -0.311 0.000 0.753 374 L CB -0.579 41.377 42.059 -0.171 0.000 0.890 374 L HN 0.395 nan 8.230 nan 0.000 0.432 375 E N -0.020 120.142 120.200 -0.063 0.000 2.085 375 E HA -0.279 4.068 4.350 -0.004 0.000 0.194 375 E C 2.151 178.777 176.600 0.043 0.000 0.994 375 E CA 2.152 58.554 56.400 0.002 0.000 0.801 375 E CB -0.572 29.131 29.700 0.006 0.000 0.743 375 E HN 0.646 nan 8.360 nan 0.000 0.453 376 I N 0.006 120.591 120.570 0.025 0.000 2.315 376 I HA -0.190 3.977 4.170 -0.004 0.000 0.248 376 I C 2.144 178.411 176.117 0.250 0.000 1.117 376 I CA 0.721 62.075 61.300 0.091 0.000 1.404 376 I CB -0.320 37.699 38.000 0.031 0.000 1.071 376 I HN 0.025 nan 8.210 nan 0.000 0.419 377 F N 1.331 121.273 119.950 -0.014 0.000 2.216 377 F HA -0.193 4.331 4.527 -0.005 0.000 0.300 377 F C 2.276 178.085 175.800 0.014 0.000 1.085 377 F CA 1.031 59.039 58.000 0.015 0.000 1.326 377 F CB -0.847 38.167 39.000 0.023 0.000 1.027 377 F HN 0.138 nan 8.300 nan 0.000 0.497 378 D N 0.061 120.588 120.400 0.212 0.000 2.097 378 D HA -0.165 4.472 4.640 -0.004 0.000 0.197 378 D C 2.406 178.764 176.300 0.097 0.000 0.984 378 D CA 1.614 55.689 54.000 0.124 0.000 0.826 378 D CB -0.472 40.380 40.800 0.087 0.000 0.973 378 D HN 0.327 nan 8.370 nan 0.000 0.460 379 M N -0.712 118.949 119.600 0.101 0.000 2.296 379 M HA 0.008 4.485 4.480 -0.004 0.000 0.265 379 M C 2.111 178.467 176.300 0.094 0.000 1.064 379 M CA 1.151 56.510 55.300 0.097 0.000 1.109 379 M CB -0.414 32.256 32.600 0.117 0.000 1.396 379 M HN -0.097 nan 8.290 nan 0.000 0.430 380 L N 0.845 122.116 121.223 0.081 0.000 2.056 380 L HA -0.116 4.222 4.340 -0.004 0.000 0.207 380 L C 2.489 179.376 176.870 0.028 0.000 1.078 380 L CA 1.139 56.003 54.840 0.039 0.000 0.749 380 L CB -0.429 41.611 42.059 -0.031 0.000 0.901 380 L HN 0.359 nan 8.230 nan 0.000 0.433 381 L N -0.933 120.306 121.223 0.027 0.000 2.156 381 L HA -0.125 4.212 4.340 -0.004 0.000 0.208 381 L C 2.756 179.654 176.870 0.046 0.000 1.095 381 L CA 0.920 55.774 54.840 0.023 0.000 0.770 381 L CB -0.623 41.454 42.059 0.030 0.000 0.914 381 L HN 0.199 nan 8.230 nan 0.000 0.439 382 A N -0.292 122.562 122.820 0.057 0.000 1.855 382 A HA -0.181 4.137 4.320 -0.004 0.000 0.215 382 A C 2.384 179.998 177.584 0.050 0.000 1.191 382 A CA 2.260 54.329 52.037 0.053 0.000 0.613 382 A CB -0.963 18.073 19.000 0.061 0.000 0.829 382 A HN 0.347 nan 8.150 nan 0.000 0.442 383 T N 0.009 114.608 114.554 0.075 0.000 2.720 383 T HA -0.135 4.213 4.350 -0.004 0.000 0.268 383 T C 1.982 176.748 174.700 0.109 0.000 1.037 383 T CA 1.957 64.085 62.100 0.047 0.000 1.144 383 T CB -0.658 68.290 68.868 0.134 0.000 0.864 383 T HN 0.548 nan 8.240 nan 0.000 0.444 384 T N 1.884 116.546 114.554 0.181 0.000 2.720 384 T HA -0.115 4.233 4.350 -0.004 0.000 0.268 384 T C 2.395 177.198 174.700 0.172 0.000 1.037 384 T CA 1.483 63.721 62.100 0.230 0.000 1.144 384 T CB -0.416 68.509 68.868 0.095 0.000 0.864 384 T HN 0.318 nan 8.240 nan 0.000 0.444 385 S N 0.623 116.372 115.700 0.082 0.000 2.383 385 S HA -0.061 4.406 4.470 -0.004 0.000 0.227 385 S C 2.116 176.732 174.600 0.026 0.000 1.026 385 S CA 0.979 59.209 58.200 0.048 0.000 0.981 385 S CB -0.210 63.005 63.200 0.025 0.000 0.818 385 S HN 0.325 nan 8.310 nan 0.000 0.472 386 R N 0.973 121.450 120.500 -0.038 0.000 2.091 386 R HA -0.024 4.314 4.340 -0.004 0.000 0.238 386 R C 1.607 177.840 176.300 -0.112 0.000 1.136 386 R CA 1.554 57.571 56.100 -0.139 0.000 0.959 386 R CB -0.795 29.321 30.300 -0.306 0.000 0.856 386 R HN 0.344 nan 8.270 nan 0.000 0.437 387 F N 0.292 120.258 119.950 0.027 0.000 2.186 387 F HA 0.032 4.556 4.527 -0.005 0.000 0.299 387 F C 2.506 178.346 175.800 0.068 0.000 1.090 387 F CA 1.576 59.612 58.000 0.060 0.000 1.307 387 F CB -0.502 38.560 39.000 0.103 0.000 1.019 387 F HN 0.063 nan 8.300 nan 0.000 0.489 388 R N 0.682 121.316 120.500 0.223 0.000 2.073 388 R HA -0.209 4.129 4.340 -0.004 0.000 0.234 388 R C 2.253 178.605 176.300 0.087 0.000 1.134 388 R CA 1.869 58.043 56.100 0.123 0.000 0.952 388 R CB -0.466 29.872 30.300 0.063 0.000 0.850 388 R HN 0.369 nan 8.270 nan 0.000 0.433 389 E N 0.376 120.612 120.200 0.059 0.000 2.118 389 E HA -0.201 4.147 4.350 -0.004 0.000 0.195 389 E C 1.725 178.348 176.600 0.038 0.000 0.992 389 E CA 1.250 57.667 56.400 0.029 0.000 0.804 389 E CB -0.032 29.669 29.700 0.001 0.000 0.741 389 E HN 0.436 nan 8.360 nan 0.000 0.458 390 L N 0.208 121.468 121.223 0.062 0.000 2.558 390 L HA 0.074 4.411 4.340 -0.004 0.000 0.225 390 L C 0.333 177.267 176.870 0.106 0.000 1.128 390 L CA 0.230 55.113 54.840 0.072 0.000 0.868 390 L CB -0.069 42.040 42.059 0.083 0.000 1.006 390 L HN 0.038 nan 8.230 nan 0.000 0.454 391 K N 0.962 121.437 120.400 0.125 0.000 3.257 391 K HA -0.201 4.117 4.320 -0.004 0.000 0.270 391 K C -0.093 176.618 176.600 0.184 0.000 0.984 391 K CA 0.067 56.433 56.287 0.132 0.000 0.739 391 K CB -1.584 30.965 32.500 0.082 0.000 1.351 391 K HN 0.088 nan 8.250 nan 0.000 0.463 392 L N 1.413 122.796 121.223 0.267 0.000 2.559 392 L HA -0.079 4.258 4.340 -0.004 0.000 0.282 392 L C 0.432 177.491 176.870 0.316 0.000 1.232 392 L CA 1.128 56.134 54.840 0.275 0.000 0.885 392 L CB 0.490 42.737 42.059 0.314 0.000 1.131 392 L HN 0.136 nan 8.230 nan 0.000 0.498 393 Q N 2.936 122.837 119.800 0.169 0.000 2.235 393 Q HA 0.110 4.448 4.340 -0.004 0.000 0.256 393 Q C 0.523 176.540 176.000 0.028 0.000 0.951 393 Q CA -0.497 55.429 55.803 0.205 0.000 0.890 393 Q CB 1.422 30.238 28.738 0.129 0.000 1.279 393 Q HN 0.820 nan 8.270 nan 0.000 0.444 394 H N 2.546 121.678 119.070 0.104 0.000 2.289 394 H HA -0.205 4.348 4.556 -0.004 0.000 0.294 394 H C 1.156 176.436 175.328 -0.081 0.000 1.095 394 H CA 2.537 58.562 56.048 -0.038 0.000 1.256 394 H CB 0.529 30.465 29.762 0.290 0.000 1.359 394 H HN 0.372 nan 8.280 nan 0.000 0.487 395 K N 0.397 120.770 120.400 -0.045 0.000 2.147 395 K HA -0.101 4.216 4.320 -0.004 0.000 0.205 395 K C 2.283 178.806 176.600 -0.128 0.000 1.049 395 K CA 1.631 57.864 56.287 -0.090 0.000 0.936 395 K CB 0.009 32.544 32.500 0.059 0.000 0.722 395 K HN 0.584 nan 8.250 nan 0.000 0.446 396 E N -1.102 119.030 120.200 -0.112 0.000 2.046 396 E HA -0.207 4.140 4.350 -0.004 0.000 0.190 396 E C 1.807 178.278 176.600 -0.215 0.000 0.982 396 E CA 1.113 57.450 56.400 -0.105 0.000 0.800 396 E CB -0.334 29.339 29.700 -0.045 0.000 0.756 396 E HN 0.362 nan 8.360 nan 0.000 0.449 397 Y N 2.191 122.186 120.300 -0.509 0.000 2.114 397 Y HA -0.267 4.281 4.550 -0.003 0.000 0.282 397 Y C 1.921 177.517 175.900 -0.506 0.000 1.165 397 Y CA 1.552 59.234 58.100 -0.697 0.000 1.148 397 Y CB -0.448 37.155 38.460 -1.429 0.000 0.972 397 Y HN -0.068 nan 8.280 nan 0.000 0.504 398 L N -0.907 119.808 121.223 -0.847 0.000 2.042 398 L HA -0.299 4.038 4.340 -0.004 0.000 0.210 398 L C 2.681 179.316 176.870 -0.391 0.000 1.076 398 L CA 1.452 55.870 54.840 -0.704 0.000 0.749 398 L CB -1.039 40.772 42.059 -0.413 0.000 0.893 398 L HN 0.393 nan 8.230 nan 0.000 0.432 399 C N -1.034 118.105 119.300 -0.269 0.000 2.453 399 C HA -0.100 4.357 4.460 -0.004 0.000 0.277 399 C C 2.841 177.751 174.990 -0.133 0.000 1.262 399 C CA 0.370 59.301 59.018 -0.144 0.000 1.718 399 C CB -0.435 27.259 27.740 -0.077 0.000 2.031 399 C HN 0.335 nan 8.230 nan 0.000 0.480 400 V N 1.305 121.117 119.914 -0.170 0.000 2.287 400 V HA -0.273 3.845 4.120 -0.004 0.000 0.248 400 V C 2.490 178.509 176.094 -0.124 0.000 1.053 400 V CA 2.283 64.513 62.300 -0.116 0.000 1.027 400 V CB -0.736 31.022 31.823 -0.107 0.000 0.646 400 V HN 0.581 nan 8.190 nan 0.000 0.447 401 K N 0.201 120.444 120.400 -0.261 0.000 2.097 401 K HA -0.167 4.150 4.320 -0.004 0.000 0.206 401 K C 2.116 178.751 176.600 0.058 0.000 1.049 401 K CA 1.542 57.707 56.287 -0.203 0.000 0.933 401 K CB -0.305 31.894 32.500 -0.503 0.000 0.717 401 K HN 0.451 nan 8.250 nan 0.000 0.442 402 A N 0.637 123.511 122.820 0.091 0.000 1.968 402 A HA -0.081 4.236 4.320 -0.004 0.000 0.217 402 A C 2.002 179.615 177.584 0.048 0.000 1.169 402 A CA 1.200 53.322 52.037 0.142 0.000 0.638 402 A CB -0.340 18.669 19.000 0.016 0.000 0.812 402 A HN 0.316 nan 8.150 nan 0.000 0.446 403 M N -0.691 118.920 119.600 0.017 0.000 2.175 403 M HA -0.020 4.458 4.480 -0.004 0.000 0.264 403 M C 1.969 178.295 176.300 0.044 0.000 1.063 403 M CA 1.197 56.509 55.300 0.019 0.000 1.119 403 M CB -0.436 32.168 32.600 0.008 0.000 1.377 403 M HN 0.369 nan 8.290 nan 0.000 0.415 404 I N 0.247 120.848 120.570 0.051 0.000 2.163 404 I HA -0.316 3.851 4.170 -0.004 0.000 0.243 404 I C 2.458 178.630 176.117 0.091 0.000 1.085 404 I CA 1.180 62.519 61.300 0.064 0.000 1.347 404 I CB -0.361 37.671 38.000 0.053 0.000 1.044 404 I HN 0.280 nan 8.210 nan 0.000 0.408 405 L N 0.794 122.094 121.223 0.129 0.000 1.994 405 L HA -0.178 4.159 4.340 -0.004 0.000 0.208 405 L C 2.209 179.143 176.870 0.107 0.000 1.071 405 L CA 1.896 56.816 54.840 0.134 0.000 0.745 405 L CB -0.455 41.675 42.059 0.119 0.000 0.892 405 L HN 0.126 nan 8.230 nan 0.000 0.431 406 L N -0.327 120.941 121.223 0.076 0.000 2.376 406 L HA -0.104 4.234 4.340 -0.004 0.000 0.219 406 L C 1.947 178.861 176.870 0.074 0.000 1.133 406 L CA 1.033 55.922 54.840 0.082 0.000 0.816 406 L CB -0.631 41.457 42.059 0.048 0.000 0.933 406 L HN 0.504 nan 8.230 nan 0.000 0.449 407 N N -0.095 118.645 118.700 0.068 0.000 2.236 407 N HA -0.037 4.701 4.740 -0.004 0.000 0.196 407 N C 0.742 176.290 175.510 0.063 0.000 1.114 407 N CA 0.168 53.253 53.050 0.059 0.000 0.859 407 N CB 0.491 39.008 38.487 0.050 0.000 0.982 407 N HN 0.186 nan 8.380 nan 0.000 0.493 408 S N -0.122 115.625 115.700 0.078 0.000 2.849 408 S HA 0.047 4.514 4.470 -0.004 0.000 0.244 408 S C 0.835 175.483 174.600 0.079 0.000 1.297 408 S CA -0.547 57.699 58.200 0.077 0.000 1.241 408 S CB 0.343 63.596 63.200 0.088 0.000 0.958 408 S HN 0.100 nan 8.310 nan 0.000 0.489 409 S N 2.102 117.843 115.700 0.068 0.000 2.988 409 S HA 0.094 4.561 4.470 -0.004 0.000 0.237 409 S C 0.914 175.547 174.600 0.056 0.000 0.989 409 S CA -0.173 58.065 58.200 0.062 0.000 1.054 409 S CB -0.719 62.511 63.200 0.051 0.000 0.818 409 S HN 0.545 nan 8.310 nan 0.000 0.526 422 S N -0.639 115.059 115.700 -0.004 0.000 2.461 422 S HA -0.090 4.378 4.470 -0.004 0.000 0.228 422 S C 1.928 176.526 174.600 -0.004 0.000 1.005 422 S CA 1.467 59.659 58.200 -0.014 0.000 0.942 422 S CB 0.315 63.501 63.200 -0.023 0.000 0.776 422 S HN 0.266 nan 8.310 nan 0.000 0.514 423 S N 0.656 116.360 115.700 0.007 0.000 2.383 423 S HA -0.009 4.458 4.470 -0.004 0.000 0.227 423 S C 1.978 176.589 174.600 0.018 0.000 1.026 423 S CA 0.906 59.114 58.200 0.015 0.000 0.981 423 S CB -0.244 62.965 63.200 0.017 0.000 0.818 423 S HN 0.435 nan 8.310 nan 0.000 0.472 424 R N 1.398 121.906 120.500 0.014 0.000 2.115 424 R HA 0.137 4.475 4.340 -0.004 0.000 0.230 424 R C 2.266 178.588 176.300 0.037 0.000 1.111 424 R CA 1.200 57.309 56.100 0.015 0.000 0.976 424 R CB -0.379 29.922 30.300 0.002 0.000 0.870 424 R HN 0.432 nan 8.270 nan 0.000 0.445 425 K N -0.057 120.365 120.400 0.035 0.000 2.167 425 K HA -0.024 4.293 4.320 -0.004 0.000 0.203 425 K C 1.716 178.349 176.600 0.055 0.000 1.052 425 K CA 0.537 56.859 56.287 0.058 0.000 0.956 425 K CB -0.032 32.479 32.500 0.018 0.000 0.735 425 K HN 0.038 nan 8.250 nan 0.000 0.451 426 L N 1.109 122.350 121.223 0.030 0.000 2.046 426 L HA -0.094 4.244 4.340 -0.004 0.000 0.208 426 L C 2.145 179.045 176.870 0.050 0.000 1.077 426 L CA 2.024 56.882 54.840 0.030 0.000 0.747 426 L CB -0.655 41.420 42.059 0.026 0.000 0.896 426 L HN 0.188 nan 8.230 nan 0.000 0.432 427 A N -1.306 121.549 122.820 0.059 0.000 1.877 427 A HA -0.315 4.002 4.320 -0.004 0.000 0.216 427 A C 2.340 179.991 177.584 0.111 0.000 1.186 427 A CA 1.849 53.927 52.037 0.068 0.000 0.620 427 A CB -1.131 17.901 19.000 0.052 0.000 0.822 427 A HN 0.690 nan 8.150 nan 0.000 0.443 428 H N -0.528 118.539 119.070 -0.004 0.000 2.387 428 H HA -0.079 4.474 4.556 -0.004 0.000 0.299 428 H C 1.719 177.041 175.328 -0.011 0.000 1.099 428 H CA 1.763 57.806 56.048 -0.009 0.000 1.315 428 H CB -0.318 29.436 29.762 -0.014 0.000 1.380 428 H HN 0.275 nan 8.280 nan 0.000 0.513 429 L N -0.265 120.948 121.223 -0.016 0.000 2.056 429 L HA -0.104 4.234 4.340 -0.004 0.000 0.207 429 L C 2.486 179.326 176.870 -0.049 0.000 1.078 429 L CA 1.123 55.907 54.840 -0.094 0.000 0.749 429 L CB -1.067 40.967 42.059 -0.042 0.000 0.901 429 L HN 0.320 nan 8.230 nan 0.000 0.433 430 L N -0.427 120.799 121.223 0.004 0.000 2.046 430 L HA -0.172 4.166 4.340 -0.004 0.000 0.208 430 L C 2.197 179.075 176.870 0.014 0.000 1.077 430 L CA 1.643 56.491 54.840 0.013 0.000 0.747 430 L CB -0.883 41.195 42.059 0.033 0.000 0.896 430 L HN 0.310 nan 8.230 nan 0.000 0.432 431 N N 0.076 118.799 118.700 0.038 0.000 2.188 431 N HA -0.103 4.634 4.740 -0.004 0.000 0.184 431 N C 1.824 177.345 175.510 0.018 0.000 1.018 431 N CA 1.399 54.479 53.050 0.049 0.000 0.858 431 N CB -0.363 38.187 38.487 0.104 0.000 0.989 431 N HN 0.512 nan 8.380 nan 0.000 0.426 432 A N 0.599 123.400 122.820 -0.033 0.000 1.902 432 A HA -0.070 4.248 4.320 -0.004 0.000 0.217 432 A C 2.450 179.996 177.584 -0.063 0.000 1.181 432 A CA 1.255 53.243 52.037 -0.081 0.000 0.623 432 A CB -0.637 18.254 19.000 -0.182 0.000 0.818 432 A HN 0.111 nan 8.150 nan 0.000 0.443 433 V N -0.454 119.428 119.914 -0.055 0.000 2.453 433 V HA -0.174 3.943 4.120 -0.004 0.000 0.247 433 V C 2.677 178.762 176.094 -0.015 0.000 1.048 433 V CA 2.278 64.550 62.300 -0.045 0.000 1.049 433 V CB -1.181 30.613 31.823 -0.047 0.000 0.672 433 V HN 0.585 nan 8.190 nan 0.000 0.457 434 T N -0.499 114.055 114.554 0.001 0.000 2.708 434 T HA -0.207 4.141 4.350 -0.004 0.000 0.266 434 T C 1.755 176.475 174.700 0.034 0.000 1.037 434 T CA 1.657 63.769 62.100 0.020 0.000 1.146 434 T CB -0.384 68.499 68.868 0.025 0.000 0.865 434 T HN 0.413 nan 8.240 nan 0.000 0.435 435 D N 1.071 121.489 120.400 0.029 0.000 2.133 435 D HA -0.076 4.561 4.640 -0.004 0.000 0.195 435 D C 2.303 178.647 176.300 0.075 0.000 0.997 435 D CA 1.318 55.346 54.000 0.045 0.000 0.840 435 D CB -0.282 40.530 40.800 0.019 0.000 0.947 435 D HN 0.405 nan 8.370 nan 0.000 0.452 436 A N 0.499 123.340 122.820 0.034 0.000 1.930 436 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 436 A C 2.146 179.833 177.584 0.171 0.000 1.175 436 A CA 0.844 52.921 52.037 0.066 0.000 0.627 436 A CB -0.604 18.379 19.000 -0.029 0.000 0.815 436 A HN 0.262 nan 8.150 nan 0.000 0.443 437 L N 0.088 121.367 121.223 0.093 0.000 2.046 437 L HA -0.113 4.224 4.340 -0.004 0.000 0.208 437 L C 2.370 179.303 176.870 0.104 0.000 1.077 437 L CA 1.932 56.821 54.840 0.081 0.000 0.747 437 L CB -0.655 41.426 42.059 0.036 0.000 0.896 437 L HN 0.153 nan 8.230 nan 0.000 0.432 438 V N -1.227 118.752 119.914 0.108 0.000 2.332 438 V HA -0.316 3.802 4.120 -0.004 0.000 0.248 438 V C 2.178 178.353 176.094 0.134 0.000 1.055 438 V CA 2.088 64.447 62.300 0.099 0.000 1.038 438 V CB -1.030 30.847 31.823 0.091 0.000 0.651 438 V HN 0.780 nan 8.190 nan 0.000 0.450 439 W N 0.500 121.797 121.300 -0.006 0.000 2.335 439 W HA -0.207 4.450 4.660 -0.004 0.000 0.311 439 W C 2.298 178.815 176.519 -0.003 0.000 1.213 439 W CA 2.229 59.572 57.345 -0.004 0.000 1.274 439 W CB -0.433 29.023 29.460 -0.007 0.000 1.148 439 W HN 0.039 nan 8.180 nan 0.000 0.498 440 V N 1.395 121.405 119.914 0.160 0.000 2.295 440 V HA -0.345 3.773 4.120 -0.004 0.000 0.246 440 V C 2.256 178.269 176.094 -0.135 0.000 1.049 440 V CA 2.228 64.492 62.300 -0.061 0.000 1.024 440 V CB -0.933 30.960 31.823 0.116 0.000 0.648 440 V HN 0.239 nan 8.190 nan 0.000 0.447 441 I N 0.422 120.963 120.570 -0.048 0.000 2.286 441 I HA -0.250 3.917 4.170 -0.004 0.000 0.248 441 I C 2.631 178.694 176.117 -0.091 0.000 1.115 441 I CA 1.415 62.687 61.300 -0.048 0.000 1.392 441 I CB -0.593 37.403 38.000 -0.007 0.000 1.065 441 I HN 0.307 nan 8.210 nan 0.000 0.418 442 A N 0.811 123.555 122.820 -0.126 0.000 1.933 442 A HA -0.205 4.112 4.320 -0.004 0.000 0.218 442 A C 2.209 179.668 177.584 -0.208 0.000 1.175 442 A CA 1.417 53.367 52.037 -0.146 0.000 0.628 442 A CB -0.434 18.478 19.000 -0.147 0.000 0.814 442 A HN 0.326 nan 8.150 nan 0.000 0.444 443 K N 0.700 120.898 120.400 -0.336 0.000 2.519 443 K HA -0.078 4.239 4.320 -0.004 0.000 0.196 443 K C 1.861 178.349 176.600 -0.188 0.000 1.041 443 K CA 1.101 57.185 56.287 -0.339 0.000 0.954 443 K CB -0.137 32.050 32.500 -0.521 0.000 0.774 443 K HN 0.699 nan 8.250 nan 0.000 0.480 444 S N -0.715 114.905 115.700 -0.133 0.000 2.496 444 S HA 0.052 4.520 4.470 -0.004 0.000 0.224 444 S C 1.483 176.046 174.600 -0.062 0.000 0.996 444 S CA 0.389 58.543 58.200 -0.076 0.000 0.927 444 S CB 0.129 63.301 63.200 -0.048 0.000 0.774 444 S HN 0.383 nan 8.310 nan 0.000 0.524 445 G N 1.969 110.725 108.800 -0.073 0.000 2.143 445 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.248 445 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.248 445 G C 0.092 174.970 174.900 -0.037 0.000 0.991 445 G CA 0.351 45.418 45.100 -0.055 0.000 0.689 445 G HN 0.981 nan 8.290 nan 0.000 0.522 446 I N -0.858 119.692 120.570 -0.033 0.000 2.834 446 I HA 0.719 4.887 4.170 -0.004 0.000 0.305 446 I C 1.055 177.161 176.117 -0.020 0.000 1.008 446 I CA -0.355 60.932 61.300 -0.022 0.000 1.273 446 I CB 1.133 39.124 38.000 -0.016 0.000 1.432 446 I HN 0.392 nan 8.210 nan 0.000 0.557 447 S N 2.120 117.812 115.700 -0.013 0.000 2.566 447 S HA -0.058 4.409 4.470 -0.004 0.000 0.280 447 S C 1.255 175.850 174.600 -0.009 0.000 1.343 447 S CA 0.141 58.335 58.200 -0.011 0.000 1.036 447 S CB 1.179 64.375 63.200 -0.007 0.000 0.866 447 S HN 0.865 nan 8.310 nan 0.000 0.526 448 S N 1.040 116.736 115.700 -0.007 0.000 2.387 448 S HA -0.204 4.264 4.470 -0.004 0.000 0.230 448 S C 1.949 176.548 174.600 -0.002 0.000 1.035 448 S CA 1.540 59.737 58.200 -0.004 0.000 1.014 448 S CB -0.615 62.584 63.200 -0.001 0.000 0.836 448 S HN 0.756 nan 8.310 nan 0.000 0.466 449 Q N 0.119 119.918 119.800 -0.002 0.000 2.084 449 Q HA -0.061 4.277 4.340 -0.004 0.000 0.202 449 Q C 2.247 178.246 176.000 -0.001 0.000 0.978 449 Q CA 1.319 57.122 55.803 -0.001 0.000 0.844 449 Q CB -0.383 28.355 28.738 -0.001 0.000 0.898 449 Q HN 0.583 nan 8.270 nan 0.000 0.426 450 Q N 0.036 119.834 119.800 -0.003 0.000 2.230 450 Q HA -0.083 4.254 4.340 -0.004 0.000 0.202 450 Q C 1.914 177.912 176.000 -0.002 0.000 0.963 450 Q CA 0.844 56.645 55.803 -0.003 0.000 0.866 450 Q CB -0.003 28.732 28.738 -0.005 0.000 0.931 450 Q HN 0.504 nan 8.270 nan 0.000 0.452 451 Q N -0.322 119.475 119.800 -0.004 0.000 2.079 451 Q HA -0.066 4.271 4.340 -0.004 0.000 0.200 451 Q C 2.214 178.217 176.000 0.004 0.000 0.974 451 Q CA 1.358 57.159 55.803 -0.003 0.000 0.840 451 Q CB 0.069 28.804 28.738 -0.006 0.000 0.898 451 Q HN 0.220 nan 8.270 nan 0.000 0.430 452 S N 0.541 116.244 115.700 0.005 0.000 2.368 452 S HA -0.159 4.309 4.470 -0.004 0.000 0.225 452 S C 1.817 176.420 174.600 0.006 0.000 1.030 452 S CA 1.133 59.337 58.200 0.007 0.000 0.999 452 S CB -0.134 63.070 63.200 0.006 0.000 0.844 452 S HN 0.222 nan 8.310 nan 0.000 0.459 453 M N 1.512 121.113 119.600 0.003 0.000 2.159 453 M HA -0.020 4.457 4.480 -0.004 0.000 0.263 453 M C 1.987 178.287 176.300 0.001 0.000 1.063 453 M CA 1.340 56.640 55.300 0.000 0.000 1.110 453 M CB -0.364 32.235 32.600 -0.002 0.000 1.374 453 M HN 0.233 nan 8.290 nan 0.000 0.411 454 R N -0.509 119.994 120.500 0.005 0.000 2.090 454 R HA -0.130 4.207 4.340 -0.004 0.000 0.228 454 R C 2.001 178.311 176.300 0.017 0.000 1.110 454 R CA 1.341 57.447 56.100 0.011 0.000 0.973 454 R CB -0.606 29.703 30.300 0.014 0.000 0.869 454 R HN 0.375 nan 8.270 nan 0.000 0.440 455 L N 0.995 122.228 121.223 0.016 0.000 2.012 455 L HA -0.057 4.280 4.340 -0.004 0.000 0.210 455 L C 2.338 179.219 176.870 0.017 0.000 1.073 455 L CA 2.258 57.110 54.840 0.021 0.000 0.748 455 L CB -0.834 41.237 42.059 0.020 0.000 0.891 455 L HN 0.291 nan 8.230 nan 0.000 0.431 456 A N -0.361 122.464 122.820 0.009 0.000 1.877 456 A HA -0.225 4.092 4.320 -0.004 0.000 0.216 456 A C 2.097 179.675 177.584 -0.010 0.000 1.186 456 A CA 1.891 53.930 52.037 0.002 0.000 0.620 456 A CB -0.865 18.135 19.000 -0.001 0.000 0.822 456 A HN 0.632 nan 8.150 nan 0.000 0.443 457 N N 0.117 118.807 118.700 -0.015 0.000 2.166 457 N HA -0.097 4.641 4.740 -0.004 0.000 0.186 457 N C 1.674 177.156 175.510 -0.046 0.000 1.019 457 N CA 1.317 54.342 53.050 -0.042 0.000 0.856 457 N CB -0.467 37.998 38.487 -0.036 0.000 0.993 457 N HN 0.524 nan 8.380 nan 0.000 0.426 458 L N 0.601 121.830 121.223 0.011 0.000 2.027 458 L HA -0.055 4.282 4.340 -0.004 0.000 0.206 458 L C 2.220 179.129 176.870 0.065 0.000 1.074 458 L CA 0.789 55.673 54.840 0.073 0.000 0.745 458 L CB -0.401 41.720 42.059 0.103 0.000 0.898 458 L HN 0.102 nan 8.230 nan 0.000 0.433 459 L N -1.086 120.160 121.223 0.037 0.000 2.141 459 L HA -0.181 4.157 4.340 -0.004 0.000 0.209 459 L C 2.569 179.447 176.870 0.012 0.000 1.094 459 L CA 1.046 55.908 54.840 0.036 0.000 0.763 459 L CB -0.463 41.614 42.059 0.030 0.000 0.908 459 L HN 0.340 nan 8.230 nan 0.000 0.437 460 M N -0.292 119.293 119.600 -0.024 0.000 2.446 460 M HA -0.183 4.295 4.480 -0.004 0.000 0.263 460 M C 1.978 178.207 176.300 -0.118 0.000 1.066 460 M CA 1.449 56.720 55.300 -0.048 0.000 1.087 460 M CB -0.212 32.347 32.600 -0.067 0.000 1.406 460 M HN 0.296 nan 8.290 nan 0.000 0.459 461 L N -0.487 120.636 121.223 -0.167 0.000 2.492 461 L HA -0.066 4.271 4.340 -0.004 0.000 0.223 461 L C 2.069 178.931 176.870 -0.014 0.000 1.132 461 L CA 0.135 54.802 54.840 -0.288 0.000 0.850 461 L CB -0.285 41.476 42.059 -0.496 0.000 0.966 461 L HN 0.340 nan 8.230 nan 0.000 0.454 462 L N -1.000 120.265 121.223 0.070 0.000 2.191 462 L HA -0.181 4.156 4.340 -0.004 0.000 0.212 462 L C 2.586 179.532 176.870 0.127 0.000 1.103 462 L CA 0.852 55.762 54.840 0.117 0.000 0.769 462 L CB -0.360 41.752 42.059 0.090 0.000 0.908 462 L HN 0.244 nan 8.230 nan 0.000 0.438 463 S N -1.361 114.423 115.700 0.139 0.000 2.368 463 S HA -0.177 4.290 4.470 -0.004 0.000 0.225 463 S C 1.771 176.512 174.600 0.235 0.000 1.030 463 S CA 0.964 59.268 58.200 0.173 0.000 0.999 463 S CB -0.346 62.965 63.200 0.184 0.000 0.844 463 S HN 0.549 nan 8.310 nan 0.000 0.459 464 H N 0.001 119.092 119.070 0.034 0.000 2.395 464 H HA 0.005 4.558 4.556 -0.005 0.000 0.299 464 H C 2.196 177.584 175.328 0.101 0.000 1.070 464 H CA 1.298 57.378 56.048 0.053 0.000 1.356 464 H CB -0.109 29.649 29.762 -0.006 0.000 1.401 464 H HN 0.214 nan 8.280 nan 0.000 0.524 465 V N 1.308 121.363 119.914 0.236 0.000 2.261 465 V HA -0.281 3.836 4.120 -0.004 0.000 0.246 465 V C 2.577 178.738 176.094 0.113 0.000 1.047 465 V CA 2.055 64.460 62.300 0.175 0.000 1.015 465 V CB -0.530 31.398 31.823 0.175 0.000 0.642 465 V HN 0.260 nan 8.190 nan 0.000 0.446 466 R N 0.288 120.853 120.500 0.108 0.000 2.096 466 R HA -0.258 4.079 4.340 -0.004 0.000 0.240 466 R C 2.273 178.611 176.300 0.063 0.000 1.139 466 R CA 2.480 58.619 56.100 0.064 0.000 0.952 466 R CB -1.097 29.248 30.300 0.075 0.000 0.854 466 R HN 0.696 nan 8.270 nan 0.000 0.436 467 H N -0.368 118.709 119.070 0.012 0.000 2.265 467 H HA -0.042 4.511 4.556 -0.005 0.000 0.295 467 H C 1.683 177.005 175.328 -0.010 0.000 1.084 467 H CA 2.640 58.681 56.048 -0.013 0.000 1.261 467 H CB -0.608 29.128 29.762 -0.044 0.000 1.360 467 H HN 0.369 nan 8.280 nan 0.000 0.487 468 A N -0.861 121.965 122.820 0.011 0.000 2.019 468 A HA -0.164 4.153 4.320 -0.004 0.000 0.219 468 A C 2.618 180.155 177.584 -0.078 0.000 1.164 468 A CA 1.778 53.791 52.037 -0.039 0.000 0.644 468 A CB -0.952 18.075 19.000 0.045 0.000 0.805 468 A HN 0.519 nan 8.150 nan 0.000 0.449 469 S N -0.208 115.447 115.700 -0.075 0.000 2.371 469 S HA -0.144 4.324 4.470 -0.004 0.000 0.224 469 S C 1.809 176.312 174.600 -0.162 0.000 1.029 469 S CA 1.503 59.626 58.200 -0.128 0.000 0.978 469 S CB -0.541 62.584 63.200 -0.124 0.000 0.833 469 S HN 0.778 nan 8.310 nan 0.000 0.466 470 N N 0.156 118.769 118.700 -0.147 0.000 2.216 470 N HA -0.002 4.735 4.740 -0.004 0.000 0.183 470 N C 1.771 177.199 175.510 -0.137 0.000 1.017 470 N CA 0.666 53.635 53.050 -0.136 0.000 0.861 470 N CB 0.009 38.425 38.487 -0.117 0.000 0.986 470 N HN 0.163 nan 8.380 nan 0.000 0.428 471 K N 0.800 121.083 120.400 -0.194 0.000 2.148 471 K HA -0.018 4.300 4.320 -0.004 0.000 0.204 471 K C 2.017 178.590 176.600 -0.045 0.000 1.050 471 K CA 0.749 56.952 56.287 -0.140 0.000 0.942 471 K CB -0.562 31.820 32.500 -0.197 0.000 0.724 471 K HN 0.232 nan 8.250 nan 0.000 0.446 472 G N 0.683 109.446 108.800 -0.063 0.000 2.394 472 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.215 472 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.215 472 G C 1.629 176.539 174.900 0.018 0.000 1.165 472 G CA 0.412 45.498 45.100 -0.023 0.000 0.784 472 G HN 0.170 nan 8.290 nan 0.000 0.535 473 M N 0.079 119.649 119.600 -0.050 0.000 2.132 473 M HA 0.010 4.488 4.480 -0.004 0.000 0.263 473 M C 2.461 178.789 176.300 0.047 0.000 1.065 473 M CA 1.092 56.385 55.300 -0.011 0.000 1.122 473 M CB -0.203 32.342 32.600 -0.092 0.000 1.365 473 M HN 0.249 nan 8.290 nan 0.000 0.411 474 E N 0.059 120.273 120.200 0.023 0.000 2.072 474 E HA -0.267 4.081 4.350 -0.004 0.000 0.191 474 E C 1.903 178.531 176.600 0.047 0.000 0.985 474 E CA 1.275 57.690 56.400 0.025 0.000 0.801 474 E CB -0.312 29.390 29.700 0.002 0.000 0.750 474 E HN 0.545 nan 8.360 nan 0.000 0.452 475 H N 0.667 119.724 119.070 -0.021 0.000 2.423 475 H HA -0.115 4.439 4.556 -0.004 0.000 0.297 475 H C 2.193 177.518 175.328 -0.004 0.000 1.075 475 H CA 1.321 57.358 56.048 -0.017 0.000 1.342 475 H CB 0.073 29.822 29.762 -0.021 0.000 1.395 475 H HN 0.235 nan 8.280 nan 0.000 0.530 476 L N 0.644 121.973 121.223 0.177 0.000 2.072 476 L HA -0.056 4.282 4.340 -0.004 0.000 0.205 476 L C 2.446 179.336 176.870 0.033 0.000 1.079 476 L CA 1.109 56.030 54.840 0.134 0.000 0.752 476 L CB -0.976 41.190 42.059 0.179 0.000 0.906 476 L HN 0.254 nan 8.230 nan 0.000 0.436 477 L N 0.332 121.573 121.223 0.031 0.000 2.046 477 L HA -0.229 4.108 4.340 -0.004 0.000 0.208 477 L C 2.380 179.224 176.870 -0.042 0.000 1.077 477 L CA 2.069 56.911 54.840 0.004 0.000 0.747 477 L CB -1.206 40.864 42.059 0.018 0.000 0.896 477 L HN 0.560 nan 8.230 nan 0.000 0.432 478 N N -0.557 118.096 118.700 -0.078 0.000 2.104 478 N HA -0.219 4.519 4.740 -0.004 0.000 0.190 478 N C 1.728 177.152 175.510 -0.144 0.000 1.024 478 N CA 1.911 54.889 53.050 -0.121 0.000 0.853 478 N CB -0.039 38.343 38.487 -0.175 0.000 1.008 478 N HN 0.342 nan 8.380 nan 0.000 0.424 479 M N 1.189 120.679 119.600 -0.183 0.000 2.229 479 M HA -0.086 4.392 4.480 -0.004 0.000 0.264 479 M C 2.157 178.407 176.300 -0.084 0.000 1.063 479 M CA 0.945 56.159 55.300 -0.143 0.000 1.114 479 M CB -0.851 31.676 32.600 -0.123 0.000 1.387 479 M HN 0.230 nan 8.290 nan 0.000 0.420 480 K N -0.019 120.336 120.400 -0.075 0.000 2.057 480 K HA -0.137 4.180 4.320 -0.004 0.000 0.206 480 K C 2.035 178.595 176.600 -0.067 0.000 1.050 480 K CA 1.592 57.830 56.287 -0.081 0.000 0.935 480 K CB -0.000 32.447 32.500 -0.088 0.000 0.715 480 K HN 0.309 nan 8.250 nan 0.000 0.439 481 C N 1.112 120.378 119.300 -0.056 0.000 2.440 481 C HA 0.024 4.481 4.460 -0.004 0.000 0.278 481 C C 2.213 177.180 174.990 -0.037 0.000 1.295 481 C CA 0.590 59.584 59.018 -0.040 0.000 1.738 481 C CB -0.537 27.182 27.740 -0.035 0.000 1.987 481 C HN 0.437 nan 8.230 nan 0.000 0.492 482 K N 1.004 121.374 120.400 -0.050 0.000 2.555 482 K HA 0.031 4.348 4.320 -0.004 0.000 0.193 482 K C 0.507 177.087 176.600 -0.033 0.000 1.032 482 K CA 0.286 56.547 56.287 -0.044 0.000 1.004 482 K CB -0.792 31.671 32.500 -0.062 0.000 0.804 482 K HN 0.581 nan 8.250 nan 0.000 0.496 483 N N -1.530 117.151 118.700 -0.032 0.000 2.725 483 N HA -0.192 4.546 4.740 -0.004 0.000 0.249 483 N C 0.258 175.758 175.510 -0.016 0.000 1.103 483 N CA 0.469 53.507 53.050 -0.019 0.000 0.707 483 N CB -1.471 37.016 38.487 -0.001 0.000 1.043 483 N HN -0.056 nan 8.380 nan 0.000 0.553 484 V N -1.082 118.815 119.914 -0.028 0.000 2.871 484 V HA 0.060 4.177 4.120 -0.004 0.000 0.256 484 V C 0.988 177.076 176.094 -0.010 0.000 1.082 484 V CA 1.418 63.705 62.300 -0.020 0.000 1.105 484 V CB 0.407 32.210 31.823 -0.034 0.000 0.713 484 V HN 0.372 nan 8.190 nan 0.000 0.473 485 V N 0.504 120.406 119.914 -0.019 0.000 3.077 485 V HA 0.484 4.601 4.120 -0.004 0.000 0.299 485 V C -2.819 173.248 176.094 -0.045 0.000 1.276 485 V CA -1.688 60.604 62.300 -0.013 0.000 0.993 485 V CB 2.883 34.701 31.823 -0.007 0.000 1.076 485 V HN 0.142 nan 8.190 nan 0.000 0.434 486 P HA 0.409 nan 4.420 nan 0.000 0.280 486 P C -1.266 175.892 177.300 -0.237 0.000 1.244 486 P CA -0.131 62.915 63.100 -0.090 0.000 0.784 486 P CB 1.576 33.368 31.700 0.152 0.000 0.913 487 V N 4.717 124.259 119.914 -0.620 0.000 2.419 487 V HA 0.356 4.473 4.120 -0.004 0.000 0.287 487 V C -0.767 174.877 176.094 -0.751 0.000 1.017 487 V CA -0.272 61.745 62.300 -0.470 0.000 0.844 487 V CB 0.461 32.115 31.823 -0.281 0.000 1.011 487 V HN 0.502 nan 8.190 nan 0.000 0.429 488 Y N 0.672 120.964 120.300 -0.013 0.000 2.876 488 Y HA 0.560 5.107 4.550 -0.004 0.000 0.317 488 Y C 0.884 176.762 175.900 -0.035 0.000 1.369 488 Y CA -0.798 57.290 58.100 -0.020 0.000 1.101 488 Y CB 0.639 39.091 38.460 -0.013 0.000 1.346 488 Y HN 0.589 nan 8.280 nan 0.000 0.505 489 D N -0.451 120.055 120.400 0.176 0.000 3.574 489 D HA -0.350 4.287 4.640 -0.004 0.000 0.153 489 D C 1.549 177.847 176.300 -0.004 0.000 0.965 489 D CA 1.563 55.601 54.000 0.062 0.000 1.047 489 D CB -0.645 40.182 40.800 0.045 0.000 0.492 489 D HN 0.555 nan 8.370 nan 0.000 0.492 490 L N 0.053 121.253 121.223 -0.037 0.000 1.990 490 L HA -0.222 4.115 4.340 -0.004 0.000 0.213 490 L C 2.818 179.582 176.870 -0.177 0.000 1.072 490 L CA 1.746 56.528 54.840 -0.096 0.000 0.755 490 L CB -0.416 41.583 42.059 -0.099 0.000 0.889 490 L HN 0.385 nan 8.230 nan 0.000 0.432 491 L N -0.252 120.868 121.223 -0.171 0.000 2.043 491 L HA -0.260 4.077 4.340 -0.004 0.000 0.212 491 L C 2.306 179.049 176.870 -0.211 0.000 1.075 491 L CA 1.778 56.471 54.840 -0.245 0.000 0.752 491 L CB -0.739 41.238 42.059 -0.137 0.000 0.891 491 L HN 0.252 nan 8.230 nan 0.000 0.432 492 L N -0.491 120.663 121.223 -0.114 0.000 2.056 492 L HA -0.165 4.172 4.340 -0.004 0.000 0.207 492 L C 2.419 179.254 176.870 -0.058 0.000 1.078 492 L CA 1.710 56.506 54.840 -0.073 0.000 0.749 492 L CB -0.718 41.321 42.059 -0.033 0.000 0.901 492 L HN 0.385 nan 8.230 nan 0.000 0.433 493 E N -1.125 119.034 120.200 -0.068 0.000 2.085 493 E HA -0.239 4.108 4.350 -0.004 0.000 0.194 493 E C 2.075 178.627 176.600 -0.079 0.000 0.994 493 E CA 1.563 57.932 56.400 -0.052 0.000 0.801 493 E CB -0.080 29.590 29.700 -0.049 0.000 0.743 493 E HN 0.422 nan 8.360 nan 0.000 0.453 494 M N 0.141 119.606 119.600 -0.225 0.000 2.200 494 M HA -0.096 4.381 4.480 -0.004 0.000 0.265 494 M C 2.362 178.663 176.300 0.002 0.000 1.066 494 M CA 1.028 56.109 55.300 -0.365 0.000 1.127 494 M CB -0.848 31.034 32.600 -1.196 0.000 1.379 494 M HN 0.209 nan 8.290 nan 0.000 0.420 495 L N 0.505 121.742 121.223 0.023 0.000 2.017 495 L HA -0.262 4.076 4.340 -0.004 0.000 0.208 495 L C 2.103 179.088 176.870 0.192 0.000 1.073 495 L CA 1.445 56.440 54.840 0.258 0.000 0.745 495 L CB -0.386 41.758 42.059 0.142 0.000 0.894 495 L HN 0.368 nan 8.230 nan 0.000 0.432 496 N N -0.098 118.662 118.700 0.100 0.000 2.300 496 N HA 0.006 4.744 4.740 -0.004 0.000 0.179 496 N C 0.843 176.411 175.510 0.096 0.000 1.016 496 N CA 0.917 54.016 53.050 0.082 0.000 0.876 496 N CB -0.087 38.428 38.487 0.048 0.000 0.979 496 N HN 0.404 nan 8.380 nan 0.000 0.432 497 A N 0.000 122.884 122.820 0.106 0.000 2.254 497 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 497 A CA 0.000 52.106 52.037 0.115 0.000 0.836 497 A CB 0.000 19.090 19.000 0.151 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486