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 1c8z_1_A DATA FIRST_RESID 241 DATA SEQUENCE GSVDIEVQDL EEFALRPAPQ GITIKCRITR DKKGMDRGMF PTYFLHLDRE DATA SEQUENCE DGKKVFLLAG RKRKKSKTSN YLISVDPTDL SRGGDSYIGK LRSNLMGTKF DATA SEQUENCE TVYDNGVNPQ KASSSTLESG TLRQELAAVC YETNVLGFKG PRKMSVIVPG DATA SEQUENCE MNMVHERVCI RPRNEHETLL ARWQNKNTES IIELQNKTPV WNDDTQSYVL DATA SEQUENCE NFHGRVTQAS VKNFQIIHGN DPDYIVMQFG RVAEDVFTMD YNYPLCALQA DATA SEQUENCE FAIALSSFDS KLACE 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 241 G HA2 0.000 nan 3.960 nan 0.000 0.244 241 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 241 G C 0.000 174.895 174.900 -0.008 0.000 0.946 241 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 242 S N -2.234 113.462 115.700 -0.007 0.000 3.056 242 S HA 0.345 4.815 4.470 0.000 0.000 0.255 242 S C 0.557 175.154 174.600 -0.005 0.000 1.079 242 S CA 1.368 59.563 58.200 -0.008 0.000 0.810 242 S CB -0.022 63.173 63.200 -0.008 0.000 0.810 242 S HN 1.910 nan 8.310 nan 0.000 0.477 243 V N 4.785 124.698 119.914 -0.001 0.000 4.697 243 V HA -0.143 3.978 4.120 0.000 0.000 0.409 243 V C -0.553 175.545 176.094 0.007 0.000 0.683 243 V CA 0.969 63.272 62.300 0.005 0.000 1.630 243 V CB -1.432 30.394 31.823 0.006 0.000 1.964 243 V HN 0.834 nan 8.190 nan 0.000 0.478 244 D N 5.207 125.611 120.400 0.007 0.000 2.801 244 D HA 0.124 4.764 4.640 0.000 0.000 0.232 244 D C 0.544 176.850 176.300 0.010 0.000 1.128 244 D CA -0.733 53.269 54.000 0.003 0.000 1.003 244 D CB 0.318 41.117 40.800 -0.002 0.000 1.110 244 D HN 0.517 nan 8.370 nan 0.000 0.477 245 I N 1.131 121.717 120.570 0.027 0.000 3.022 245 I HA -0.273 3.897 4.170 0.000 0.000 0.227 245 I C 0.900 177.039 176.117 0.036 0.000 0.956 245 I CA 0.936 62.276 61.300 0.068 0.000 2.499 245 I CB -1.078 36.981 38.000 0.098 0.000 0.805 245 I HN 0.384 nan 8.210 nan 0.000 0.367 246 E N 6.740 126.987 120.200 0.079 0.000 2.129 246 E HA 0.350 4.700 4.350 0.000 0.000 0.283 246 E C -0.933 175.686 176.600 0.031 0.000 1.080 246 E CA -0.263 56.164 56.400 0.047 0.000 0.867 246 E CB 0.598 30.340 29.700 0.070 0.000 1.056 246 E HN 0.324 nan 8.360 nan 0.000 0.404 247 V N 6.487 126.331 119.914 -0.117 0.000 2.325 247 V HA 0.194 4.314 4.120 0.000 0.000 0.280 247 V C 0.406 176.439 176.094 -0.102 0.000 1.016 247 V CA -0.375 61.770 62.300 -0.259 0.000 0.818 247 V CB 1.010 32.479 31.823 -0.589 0.000 1.019 247 V HN 0.789 nan 8.190 nan 0.000 0.434 248 Q N 1.428 121.225 119.800 -0.005 0.000 2.627 248 Q HA 0.190 4.530 4.340 0.000 0.000 0.201 248 Q C 0.508 176.528 176.000 0.035 0.000 0.912 248 Q CA -0.022 55.790 55.803 0.015 0.000 0.877 248 Q CB 0.467 29.226 28.738 0.034 0.000 1.125 248 Q HN 0.720 nan 8.270 nan 0.000 0.637 249 D N 0.901 121.342 120.400 0.068 0.000 2.313 249 D HA 0.091 4.732 4.640 0.000 0.000 0.239 249 D C 0.835 177.200 176.300 0.108 0.000 1.142 249 D CA -0.011 54.035 54.000 0.076 0.000 0.847 249 D CB 1.271 42.115 40.800 0.073 0.000 1.082 249 D HN 0.191 nan 8.370 nan 0.000 0.480 250 L N 3.263 124.542 121.223 0.093 0.000 2.083 250 L HA -0.156 4.184 4.340 0.000 0.000 0.209 250 L C 2.195 179.144 176.870 0.132 0.000 1.083 250 L CA 1.002 55.907 54.840 0.109 0.000 0.752 250 L CB -0.175 41.940 42.059 0.093 0.000 0.899 250 L HN 0.489 nan 8.230 nan 0.000 0.433 251 E N -0.312 119.949 120.200 0.101 0.000 2.072 251 E HA -0.231 4.119 4.350 0.000 0.000 0.191 251 E C 2.105 178.752 176.600 0.077 0.000 0.985 251 E CA 0.851 57.298 56.400 0.079 0.000 0.801 251 E CB -0.087 29.647 29.700 0.056 0.000 0.750 251 E HN 0.360 nan 8.360 nan 0.000 0.452 252 E N 0.995 121.249 120.200 0.089 0.000 2.051 252 E HA -0.197 4.153 4.350 0.000 0.000 0.192 252 E C 1.893 178.549 176.600 0.093 0.000 0.991 252 E CA 0.906 57.353 56.400 0.079 0.000 0.799 252 E CB -0.209 29.542 29.700 0.085 0.000 0.748 252 E HN 0.207 nan 8.360 nan 0.000 0.449 253 F N 1.380 121.341 119.950 0.018 0.000 2.134 253 F HA -0.131 4.396 4.527 0.000 0.000 0.299 253 F C 2.284 178.094 175.800 0.017 0.000 1.097 253 F CA 1.816 59.830 58.000 0.023 0.000 1.264 253 F CB -0.499 38.509 39.000 0.013 0.000 1.001 253 F HN 0.090 nan 8.300 nan 0.000 0.479 254 A N 0.171 123.047 122.820 0.093 0.000 1.978 254 A HA -0.139 4.181 4.320 0.000 0.000 0.220 254 A C 2.067 179.585 177.584 -0.110 0.000 1.170 254 A CA 1.842 53.872 52.037 -0.012 0.000 0.636 254 A CB -1.054 17.971 19.000 0.042 0.000 0.810 254 A HN 0.496 nan 8.150 nan 0.000 0.448 255 L N -1.494 119.681 121.223 -0.081 0.000 2.607 255 L HA 0.168 4.509 4.340 0.000 0.000 0.228 255 L C 1.239 178.047 176.870 -0.103 0.000 1.123 255 L CA -0.222 54.571 54.840 -0.079 0.000 0.890 255 L CB -0.017 42.023 42.059 -0.032 0.000 1.103 255 L HN 0.226 nan 8.230 nan 0.000 0.468 256 R N 2.565 122.968 120.500 -0.161 0.000 2.248 256 R HA 0.205 4.545 4.340 0.000 0.000 0.328 256 R C -2.230 173.997 176.300 -0.121 0.000 1.067 256 R CA -1.716 54.300 56.100 -0.140 0.000 0.924 256 R CB 0.718 30.909 30.300 -0.183 0.000 1.013 256 R HN -0.139 nan 8.270 nan 0.000 0.454 257 P HA 0.014 nan 4.420 nan 0.000 0.269 257 P C -0.974 176.389 177.300 0.105 0.000 1.209 257 P CA -0.177 62.928 63.100 0.009 0.000 0.776 257 P CB 0.928 32.627 31.700 -0.002 0.000 0.876 258 A N 4.757 127.690 122.820 0.187 0.000 2.488 258 A HA 0.361 4.681 4.320 0.000 0.000 0.249 258 A C -2.092 175.633 177.584 0.236 0.000 1.083 258 A CA -1.237 50.899 52.037 0.165 0.000 0.768 258 A CB -1.259 17.811 19.000 0.117 0.000 1.017 258 A HN 0.390 nan 8.150 nan 0.000 0.496 259 P HA 0.101 nan 4.420 nan 0.000 0.268 259 P C -0.457 176.885 177.300 0.071 0.000 1.204 259 P CA 0.102 63.255 63.100 0.088 0.000 0.768 259 P CB 0.396 32.112 31.700 0.028 0.000 0.842 260 Q N 1.678 121.445 119.800 -0.056 0.000 2.315 260 Q HA 0.249 4.589 4.340 0.000 0.000 0.289 260 Q C 1.407 177.390 176.000 -0.028 0.000 1.044 260 Q CA 1.241 57.002 55.803 -0.071 0.000 0.920 260 Q CB -0.160 28.387 28.738 -0.318 0.000 1.214 260 Q HN 0.845 nan 8.270 nan 0.000 0.392 261 G N 2.260 111.083 108.800 0.039 0.000 2.217 261 G HA2 -0.255 3.706 3.960 0.000 0.000 0.246 261 G HA3 -0.255 3.706 3.960 0.000 0.000 0.246 261 G C 0.082 175.000 174.900 0.030 0.000 0.990 261 G CA -0.258 44.858 45.100 0.026 0.000 0.627 261 G HN 0.543 nan 8.290 nan 0.000 0.522 262 I N 1.735 122.325 120.570 0.033 0.000 2.436 262 I HA 0.431 4.601 4.170 0.000 0.000 0.289 262 I C -0.223 175.883 176.117 -0.017 0.000 1.010 262 I CA -0.720 60.585 61.300 0.008 0.000 1.098 262 I CB 2.255 40.257 38.000 0.002 0.000 1.266 262 I HN -0.015 nan 8.210 nan 0.000 0.434 263 T N 6.729 121.257 114.554 -0.043 0.000 2.795 263 T HA 0.551 4.901 4.350 0.000 0.000 0.282 263 T C -0.004 174.595 174.700 -0.169 0.000 0.980 263 T CA -0.298 61.738 62.100 -0.106 0.000 1.012 263 T CB 1.062 69.895 68.868 -0.059 0.000 0.936 263 T HN 0.277 nan 8.240 nan 0.000 0.457 264 I N 3.761 124.111 120.570 -0.366 0.000 2.307 264 I HA 0.290 4.460 4.170 0.000 0.000 0.289 264 I C 0.319 176.281 176.117 -0.258 0.000 1.021 264 I CA -0.669 60.404 61.300 -0.378 0.000 1.224 264 I CB 0.846 38.397 38.000 -0.748 0.000 1.376 264 I HN 0.356 nan 8.210 nan 0.000 0.470 265 K N 6.055 126.409 120.400 -0.077 0.000 2.234 265 K HA 0.599 4.919 4.320 0.000 0.000 0.277 265 K C -0.979 175.660 176.600 0.065 0.000 1.038 265 K CA -0.478 55.811 56.287 0.003 0.000 0.888 265 K CB 1.470 33.971 32.500 0.002 0.000 1.091 265 K HN 0.577 nan 8.250 nan 0.000 0.467 266 C N 1.669 121.042 119.300 0.122 0.000 3.161 266 C HA 0.592 5.052 4.460 0.000 0.000 0.330 266 C C -0.441 174.652 174.990 0.171 0.000 1.396 266 C CA -1.123 57.989 59.018 0.156 0.000 1.536 266 C CB 1.639 29.501 27.740 0.204 0.000 1.978 266 C HN 0.799 nan 8.230 nan 0.000 0.454 267 R N 0.358 120.978 120.500 0.200 0.000 2.604 267 R HA 0.650 4.990 4.340 0.000 0.000 0.281 267 R C -1.797 174.697 176.300 0.324 0.000 1.020 267 R CA -0.405 55.833 56.100 0.231 0.000 0.899 267 R CB 1.689 32.086 30.300 0.161 0.000 1.205 267 R HN 0.611 nan 8.270 nan 0.000 0.450 268 I N 1.729 122.560 120.570 0.434 0.000 2.354 268 I HA 0.297 4.468 4.170 0.000 0.000 0.292 268 I C -0.121 176.353 176.117 0.595 0.000 0.989 268 I CA -0.323 61.319 61.300 0.570 0.000 1.188 268 I CB 2.219 40.659 38.000 0.733 0.000 1.342 268 I HN 0.423 nan 8.210 nan 0.000 0.457 269 T N 5.893 120.786 114.554 0.565 0.000 2.829 269 T HA 0.377 4.727 4.350 0.000 0.000 0.280 269 T C -0.134 174.848 174.700 0.470 0.000 0.999 269 T CA -0.645 61.735 62.100 0.466 0.000 0.983 269 T CB 1.434 70.512 68.868 0.350 0.000 0.968 269 T HN 0.438 nan 8.240 nan 0.000 0.446 270 R N 3.899 124.589 120.500 0.315 0.000 2.196 270 R HA 0.150 4.490 4.340 0.000 0.000 0.340 270 R C 0.751 177.096 176.300 0.074 0.000 1.043 270 R CA -0.245 55.893 56.100 0.064 0.000 0.883 270 R CB 0.163 30.465 30.300 0.003 0.000 1.078 270 R HN 0.994 nan 8.270 nan 0.000 0.462 271 D N 2.116 122.564 120.400 0.080 0.000 3.568 271 D HA -0.343 4.298 4.640 0.000 0.000 0.236 271 D C -0.044 176.387 176.300 0.218 0.000 1.910 271 D CA 1.587 55.714 54.000 0.212 0.000 1.009 271 D CB -0.067 40.741 40.800 0.014 0.000 0.796 271 D HN 0.529 nan 8.370 nan 0.000 0.915 272 K N -1.125 119.366 120.400 0.152 0.000 2.558 272 K HA 0.220 4.540 4.320 0.000 0.000 0.215 272 K C 1.600 178.229 176.600 0.049 0.000 1.298 272 K CA 0.978 57.316 56.287 0.085 0.000 1.008 272 K CB 0.455 33.001 32.500 0.075 0.000 1.073 272 K HN 0.780 nan 8.250 nan 0.000 0.606 273 K N -2.380 118.046 120.400 0.044 0.000 2.469 273 K HA 0.627 4.947 4.320 0.000 0.000 0.228 273 K C 1.812 178.412 176.600 -0.000 0.000 1.266 273 K CA 1.343 57.642 56.287 0.020 0.000 0.775 273 K CB -0.852 31.661 32.500 0.023 0.000 1.582 273 K HN 1.702 nan 8.250 nan 0.000 0.415 274 G N 1.128 109.919 108.800 -0.015 0.000 2.528 274 G HA2 0.028 3.988 3.960 0.000 0.000 0.262 274 G HA3 0.028 3.988 3.960 0.000 0.000 0.262 274 G C 0.768 175.646 174.900 -0.037 0.000 1.200 274 G CA 1.242 46.319 45.100 -0.039 0.000 0.951 274 G HN 1.710 nan 8.290 nan 0.000 0.566 275 M N 1.324 120.905 119.600 -0.032 0.000 2.734 275 M HA 0.480 4.960 4.480 0.000 0.000 0.356 275 M C 0.792 177.072 176.300 -0.033 0.000 1.790 275 M CA 2.022 57.301 55.300 -0.035 0.000 1.231 275 M CB -1.703 30.886 32.600 -0.019 0.000 2.102 275 M HN 1.498 nan 8.290 nan 0.000 0.463 276 D N 2.029 122.401 120.400 -0.046 0.000 3.612 276 D HA 0.241 4.881 4.640 0.000 0.000 0.152 276 D C 0.437 176.709 176.300 -0.047 0.000 1.365 276 D CA 0.221 54.199 54.000 -0.037 0.000 1.440 276 D CB -0.005 40.778 40.800 -0.028 0.000 1.533 276 D HN 0.642 nan 8.370 nan 0.000 0.347 277 R N 0.148 120.620 120.500 -0.047 0.000 3.585 277 R HA 0.643 4.983 4.340 0.000 0.000 0.324 277 R C 0.796 177.052 176.300 -0.073 0.000 1.372 277 R CA -0.112 55.958 56.100 -0.050 0.000 1.291 277 R CB 0.308 30.589 30.300 -0.032 0.000 1.470 277 R HN 0.621 nan 8.270 nan 0.000 0.633 278 G N 0.770 109.501 108.800 -0.114 0.000 3.662 278 G HA2 -0.310 3.651 3.960 0.000 0.000 0.251 278 G HA3 -0.310 3.651 3.960 0.000 0.000 0.251 278 G C 0.554 175.294 174.900 -0.266 0.000 1.815 278 G CA 0.045 45.033 45.100 -0.187 0.000 1.373 278 G HN 0.746 nan 8.290 nan 0.000 0.571 279 M N 0.676 120.177 119.600 -0.165 0.000 2.142 279 M HA 0.334 4.814 4.480 0.000 0.000 0.529 279 M C 0.482 176.716 176.300 -0.110 0.000 1.242 279 M CA 1.313 56.567 55.300 -0.077 0.000 0.604 279 M CB -1.808 30.797 32.600 0.008 0.000 1.931 279 M HN 1.210 nan 8.290 nan 0.000 0.576 280 F N 6.493 126.417 119.950 -0.043 0.000 2.496 280 F HA 0.549 5.076 4.527 0.000 0.000 0.344 280 F C -0.890 174.868 175.800 -0.070 0.000 1.155 280 F CA -1.745 56.222 58.000 -0.055 0.000 1.302 280 F CB 0.067 39.018 39.000 -0.082 0.000 1.159 280 F HN 0.627 nan 8.300 nan 0.000 0.595 281 P HA 0.110 nan 4.420 nan 0.000 0.274 281 P C -0.796 176.389 177.300 -0.192 0.000 1.237 281 P CA -0.314 62.714 63.100 -0.119 0.000 0.793 281 P CB 0.908 32.445 31.700 -0.273 0.000 0.977 282 T N 2.174 116.584 114.554 -0.240 0.000 2.794 282 T HA 0.410 4.761 4.350 0.000 0.000 0.280 282 T C -0.602 173.819 174.700 -0.465 0.000 0.987 282 T CA 0.019 61.960 62.100 -0.266 0.000 0.993 282 T CB 0.094 68.822 68.868 -0.234 0.000 0.939 282 T HN 0.165 nan 8.240 nan 0.000 0.449 283 Y N 1.994 122.189 120.300 -0.176 0.000 2.342 283 Y HA 0.602 5.152 4.550 0.000 0.000 0.334 283 Y C -0.275 175.592 175.900 -0.056 0.000 1.067 283 Y CA -1.270 56.835 58.100 0.009 0.000 1.128 283 Y CB 0.863 39.440 38.460 0.195 0.000 1.200 283 Y HN 0.536 nan 8.280 nan 0.000 0.464 284 F N 3.395 123.669 119.950 0.540 0.000 2.495 284 F HA 0.511 5.038 4.527 0.000 0.000 0.327 284 F C -0.669 175.314 175.800 0.305 0.000 1.103 284 F CA -0.988 57.279 58.000 0.445 0.000 0.949 284 F CB 1.521 40.839 39.000 0.529 0.000 1.142 284 F HN 0.242 nan 8.300 nan 0.000 0.457 285 L N 4.170 125.407 121.223 0.022 0.000 2.305 285 L HA 0.556 4.896 4.340 0.000 0.000 0.284 285 L C -1.322 175.418 176.870 -0.216 0.000 1.013 285 L CA -0.246 54.474 54.840 -0.198 0.000 0.819 285 L CB 0.445 41.985 42.059 -0.865 0.000 1.227 285 L HN 0.540 nan 8.230 nan 0.000 0.417 286 H N 3.599 122.665 119.070 -0.006 0.000 2.572 286 H HA 0.547 5.103 4.556 0.000 0.000 0.359 286 H C -0.958 174.370 175.328 -0.000 0.000 1.134 286 H CA -0.686 55.361 56.048 -0.002 0.000 1.187 286 H CB 1.912 31.720 29.762 0.077 0.000 1.597 286 H HN 0.614 nan 8.280 nan 0.000 0.524 287 L N 1.643 122.904 121.223 0.065 0.000 2.380 287 L HA 0.187 4.527 4.340 0.000 0.000 0.273 287 L C -0.167 176.742 176.870 0.066 0.000 1.138 287 L CA -0.101 54.763 54.840 0.040 0.000 0.832 287 L CB 0.451 42.468 42.059 -0.070 0.000 1.124 287 L HN 0.672 nan 8.230 nan 0.000 0.454 288 D N 4.321 124.757 120.400 0.060 0.000 2.485 288 D HA 0.197 4.837 4.640 0.000 0.000 0.221 288 D C -0.317 175.994 176.300 0.018 0.000 1.112 288 D CA -0.445 53.582 54.000 0.045 0.000 0.911 288 D CB 0.265 41.094 40.800 0.049 0.000 1.019 288 D HN 0.314 nan 8.370 nan 0.000 0.516 289 R N 1.961 122.467 120.500 0.010 0.000 2.698 289 R HA 0.025 4.365 4.340 0.000 0.000 0.266 289 R C 1.091 177.388 176.300 -0.005 0.000 1.026 289 R CA 0.130 56.228 56.100 -0.003 0.000 1.102 289 R CB 0.114 30.411 30.300 -0.005 0.000 0.978 289 R HN 0.627 nan 8.270 nan 0.000 0.436 290 E N 0.554 120.748 120.200 -0.010 0.000 2.463 290 E HA -0.085 4.265 4.350 0.000 0.000 0.191 290 E C -0.019 176.574 176.600 -0.013 0.000 1.083 290 E CA 0.481 56.873 56.400 -0.014 0.000 0.872 290 E CB 0.053 29.742 29.700 -0.018 0.000 0.966 290 E HN 0.524 nan 8.360 nan 0.000 0.491 291 D N -0.327 120.067 120.400 -0.010 0.000 2.398 291 D HA 0.097 4.737 4.640 0.000 0.000 0.210 291 D C 1.377 177.672 176.300 -0.009 0.000 1.094 291 D CA 0.440 54.434 54.000 -0.009 0.000 0.839 291 D CB 0.481 41.276 40.800 -0.008 0.000 0.963 291 D HN 0.259 nan 8.370 nan 0.000 0.506 292 G N -0.570 108.225 108.800 -0.008 0.000 2.213 292 G HA2 -0.255 3.705 3.960 0.000 0.000 0.226 292 G HA3 -0.255 3.705 3.960 0.000 0.000 0.226 292 G C 0.329 175.225 174.900 -0.006 0.000 0.992 292 G CA 0.126 45.221 45.100 -0.008 0.000 0.632 292 G HN 0.415 nan 8.290 nan 0.000 0.511 293 K N 0.746 121.145 120.400 -0.002 0.000 2.118 293 K HA 0.709 5.029 4.320 0.000 0.000 0.264 293 K C 0.131 176.740 176.600 0.015 0.000 1.000 293 K CA -0.589 55.700 56.287 0.004 0.000 0.929 293 K CB 1.640 34.142 32.500 0.003 0.000 1.021 293 K HN 0.368 nan 8.250 nan 0.000 0.463 294 K N 0.432 120.851 120.400 0.032 0.000 2.267 294 K HA 0.643 4.963 4.320 0.000 0.000 0.246 294 K C -0.834 175.839 176.600 0.122 0.000 0.954 294 K CA -0.944 55.389 56.287 0.078 0.000 0.824 294 K CB 2.159 34.694 32.500 0.058 0.000 1.167 294 K HN 0.327 nan 8.250 nan 0.000 0.431 295 V N 2.709 122.707 119.914 0.139 0.000 2.524 295 V HA 0.233 4.353 4.120 0.000 0.000 0.297 295 V C -0.614 175.501 176.094 0.034 0.000 1.035 295 V CA -1.061 61.286 62.300 0.080 0.000 0.867 295 V CB 1.301 33.097 31.823 -0.046 0.000 1.004 295 V HN 0.699 nan 8.190 nan 0.000 0.426 296 F N 5.092 124.973 119.950 -0.114 0.000 2.578 296 F HA 0.269 4.797 4.527 0.000 0.000 0.376 296 F C 0.674 176.332 175.800 -0.237 0.000 1.085 296 F CA 0.521 58.282 58.000 -0.399 0.000 1.260 296 F CB 0.521 39.347 39.000 -0.290 0.000 1.095 296 F HN 0.448 nan 8.300 nan 0.000 0.573 297 L N 4.761 125.208 121.223 -1.292 0.000 2.519 297 L HA 0.340 4.680 4.340 0.000 0.000 0.194 297 L C -0.278 175.912 176.870 -1.135 0.000 1.072 297 L CA 0.006 54.307 54.840 -0.898 0.000 0.845 297 L CB -0.037 41.764 42.059 -0.430 0.000 1.138 297 L HN 0.488 nan 8.230 nan 0.000 0.487 298 L N -1.191 119.253 121.223 -1.299 0.000 2.568 298 L HA 0.755 5.095 4.340 0.000 0.000 0.257 298 L C -1.312 175.420 176.870 -0.230 0.000 1.024 298 L CA -0.638 53.822 54.840 -0.634 0.000 0.854 298 L CB 2.316 44.128 42.059 -0.411 0.000 1.460 298 L HN -0.085 nan 8.230 nan 0.000 0.409 299 A N 0.126 123.129 122.820 0.305 0.000 2.414 299 A HA 0.928 5.248 4.320 0.000 0.000 0.306 299 A C -0.625 177.209 177.584 0.417 0.000 1.054 299 A CA -0.251 52.005 52.037 0.365 0.000 0.724 299 A CB 1.857 21.078 19.000 0.367 0.000 1.267 299 A HN 0.756 nan 8.150 nan 0.000 0.418 300 G N 0.403 109.450 108.800 0.412 0.000 2.591 300 G HA2 0.673 4.633 3.960 0.000 0.000 0.306 300 G HA3 0.673 4.633 3.960 0.000 0.000 0.306 300 G C -0.916 174.161 174.900 0.295 0.000 1.334 300 G CA -0.625 44.670 45.100 0.324 0.000 0.981 300 G HN 0.869 nan 8.290 nan 0.000 0.491 301 R N 1.022 121.669 120.500 0.246 0.000 2.561 301 R HA 0.352 4.692 4.340 0.000 0.000 0.266 301 R C -0.922 175.309 176.300 -0.116 0.000 1.091 301 R CA -0.820 55.361 56.100 0.135 0.000 0.927 301 R CB 1.919 32.245 30.300 0.044 0.000 1.240 301 R HN 0.516 nan 8.270 nan 0.000 0.449 302 K N 2.793 122.922 120.400 -0.452 0.000 2.326 302 K HA 0.208 4.528 4.320 0.000 0.000 0.275 302 K C -0.669 175.362 176.600 -0.948 0.000 1.018 302 K CA -0.021 55.662 56.287 -1.006 0.000 0.962 302 K CB 0.846 32.604 32.500 -1.236 0.000 0.953 302 K HN 0.561 nan 8.250 nan 0.000 0.475 303 R N 1.031 121.049 120.500 -0.802 0.000 2.707 303 R HA 0.350 4.690 4.340 0.000 0.000 0.272 303 R C -1.606 174.439 176.300 -0.425 0.000 1.011 303 R CA -0.599 55.166 56.100 -0.558 0.000 0.893 303 R CB 1.469 31.603 30.300 -0.277 0.000 1.233 303 R HN 0.492 nan 8.270 nan 0.000 0.464 304 K N 1.828 122.084 120.400 -0.239 0.000 2.356 304 K HA 0.329 4.649 4.320 0.000 0.000 0.243 304 K C 0.598 177.156 176.600 -0.071 0.000 1.072 304 K CA 0.145 56.364 56.287 -0.112 0.000 1.014 304 K CB 0.768 33.273 32.500 0.008 0.000 1.523 304 K HN 0.821 nan 8.250 nan 0.000 0.455 305 K N 0.206 120.554 120.400 -0.088 0.000 1.965 305 K HA -0.072 4.248 4.320 0.000 0.000 0.220 305 K C 2.272 178.849 176.600 -0.039 0.000 1.046 305 K CA 2.450 58.699 56.287 -0.064 0.000 0.974 305 K CB -0.687 31.767 32.500 -0.077 0.000 0.738 305 K HN 0.527 nan 8.250 nan 0.000 0.444 306 S N -0.816 114.860 115.700 -0.039 0.000 2.891 306 S HA 0.100 4.570 4.470 0.000 0.000 0.247 306 S C 1.909 176.497 174.600 -0.020 0.000 1.063 306 S CA 1.016 59.200 58.200 -0.026 0.000 0.857 306 S CB 0.338 63.522 63.200 -0.027 0.000 0.800 306 S HN 0.712 nan 8.310 nan 0.000 0.540 307 K N 0.864 121.248 120.400 -0.026 0.000 2.703 307 K HA 0.160 4.480 4.320 0.000 0.000 0.196 307 K C 0.275 176.861 176.600 -0.022 0.000 1.457 307 K CA 0.456 56.732 56.287 -0.018 0.000 1.115 307 K CB -0.224 32.266 32.500 -0.017 0.000 1.661 307 K HN 0.264 nan 8.250 nan 0.000 0.552 308 T N 1.105 115.637 114.554 -0.037 0.000 2.910 308 T HA 0.347 4.697 4.350 0.000 0.000 0.293 308 T C 0.179 174.833 174.700 -0.077 0.000 1.015 308 T CA -0.467 61.605 62.100 -0.046 0.000 1.094 308 T CB 1.352 70.192 68.868 -0.047 0.000 0.968 308 T HN 0.264 nan 8.240 nan 0.000 0.521 309 S N 2.260 117.903 115.700 -0.096 0.000 2.512 309 S HA 0.307 4.777 4.470 0.000 0.000 0.291 309 S C 0.004 174.463 174.600 -0.235 0.000 1.151 309 S CA -1.152 56.921 58.200 -0.211 0.000 1.120 309 S CB -0.812 62.242 63.200 -0.244 0.000 1.029 309 S HN 0.912 nan 8.310 nan 0.000 0.485 310 N N 1.555 120.136 118.700 -0.198 0.000 2.495 310 N HA 0.391 5.131 4.740 0.000 0.000 0.280 310 N C -1.354 174.049 175.510 -0.177 0.000 1.168 310 N CA -0.892 52.099 53.050 -0.099 0.000 0.978 310 N CB 0.586 39.042 38.487 -0.052 0.000 1.191 310 N HN 0.415 nan 8.380 nan 0.000 0.497 311 Y N 0.220 120.450 120.300 -0.116 0.000 2.308 311 Y HA 0.342 4.892 4.550 0.000 0.000 0.329 311 Y C 0.091 175.918 175.900 -0.122 0.000 1.111 311 Y CA -0.678 57.350 58.100 -0.120 0.000 1.179 311 Y CB 1.119 39.511 38.460 -0.113 0.000 1.201 311 Y HN 0.255 nan 8.280 nan 0.000 0.483 312 L N 5.266 126.509 121.223 0.033 0.000 2.295 312 L HA 0.515 4.855 4.340 0.000 0.000 0.285 312 L C -0.653 176.295 176.870 0.130 0.000 1.035 312 L CA -0.543 54.296 54.840 -0.002 0.000 0.806 312 L CB 1.209 43.245 42.059 -0.039 0.000 1.214 312 L HN 0.533 nan 8.230 nan 0.000 0.426 313 I N 2.901 123.580 120.570 0.182 0.000 2.362 313 I HA 0.352 4.522 4.170 0.000 0.000 0.289 313 I C 0.042 176.326 176.117 0.279 0.000 0.994 313 I CA -0.006 61.445 61.300 0.253 0.000 1.158 313 I CB 1.761 39.902 38.000 0.235 0.000 1.315 313 I HN 0.657 nan 8.210 nan 0.000 0.451 314 S N 4.334 120.201 115.700 0.277 0.000 2.661 314 S HA 0.516 4.986 4.470 0.000 0.000 0.285 314 S C 0.097 174.866 174.600 0.283 0.000 1.138 314 S CA -0.705 57.647 58.200 0.253 0.000 0.855 314 S CB 1.973 65.313 63.200 0.234 0.000 1.136 314 S HN 0.452 nan 8.310 nan 0.000 0.484 315 V N -2.274 117.793 119.914 0.255 0.000 3.444 315 V HA 0.426 4.547 4.120 0.000 0.000 0.308 315 V C -0.027 176.289 176.094 0.370 0.000 1.371 315 V CA 0.247 62.749 62.300 0.338 0.000 1.141 315 V CB -0.515 31.431 31.823 0.206 0.000 1.037 315 V HN 0.852 nan 8.190 nan 0.000 0.433 316 D N 1.022 121.572 120.400 0.250 0.000 2.432 316 D HA 0.384 5.024 4.640 0.000 0.000 0.265 316 D C -1.982 174.374 176.300 0.094 0.000 1.160 316 D CA -1.801 52.275 54.000 0.127 0.000 0.911 316 D CB 2.273 43.133 40.800 0.100 0.000 1.052 316 D HN 0.104 nan 8.370 nan 0.000 0.508 317 P HA -0.146 nan 4.420 nan 0.000 0.213 317 P C 1.399 178.735 177.300 0.060 0.000 1.170 317 P CA 1.536 64.644 63.100 0.013 0.000 0.902 317 P CB 0.268 31.826 31.700 -0.237 0.000 0.789 318 T N -0.529 114.027 114.554 0.004 0.000 2.597 318 T HA -0.275 4.075 4.350 0.000 0.000 0.267 318 T C 1.588 176.317 174.700 0.047 0.000 1.053 318 T CA 2.221 64.335 62.100 0.023 0.000 1.165 318 T CB -1.431 67.437 68.868 0.001 0.000 0.863 318 T HN 0.268 nan 8.240 nan 0.000 0.427 319 D N 0.498 120.929 120.400 0.050 0.000 2.116 319 D HA -0.122 4.519 4.640 0.000 0.000 0.193 319 D C 1.988 178.332 176.300 0.073 0.000 0.998 319 D CA 0.851 54.886 54.000 0.060 0.000 0.836 319 D CB -0.375 40.465 40.800 0.067 0.000 0.951 319 D HN 0.187 nan 8.370 nan 0.000 0.449 320 L N 0.239 121.517 121.223 0.091 0.000 2.083 320 L HA -0.062 4.278 4.340 0.000 0.000 0.209 320 L C 2.161 179.081 176.870 0.083 0.000 1.083 320 L CA 1.492 56.389 54.840 0.094 0.000 0.752 320 L CB -0.682 41.448 42.059 0.118 0.000 0.899 320 L HN -0.053 nan 8.230 nan 0.000 0.433 321 S N -0.414 115.341 115.700 0.092 0.000 2.462 321 S HA -0.137 4.333 4.470 0.000 0.000 0.243 321 S C 1.379 176.020 174.600 0.069 0.000 1.003 321 S CA 1.224 59.478 58.200 0.092 0.000 0.970 321 S CB -0.654 62.602 63.200 0.094 0.000 0.762 321 S HN 0.705 nan 8.310 nan 0.000 0.510 322 R N 0.304 120.839 120.500 0.059 0.000 3.412 322 R HA 0.720 5.060 4.340 0.000 0.000 0.216 322 R C 1.307 177.635 176.300 0.046 0.000 1.677 322 R CA -0.041 56.088 56.100 0.049 0.000 0.931 322 R CB -0.859 29.465 30.300 0.041 0.000 2.019 322 R HN 0.140 nan 8.270 nan 0.000 0.537 323 G N 0.282 109.106 108.800 0.040 0.000 3.332 323 G HA2 0.347 4.307 3.960 0.000 0.000 0.242 323 G HA3 0.347 4.307 3.960 0.000 0.000 0.242 323 G C 0.728 175.653 174.900 0.042 0.000 1.276 323 G CA 0.548 45.670 45.100 0.036 0.000 0.988 323 G HN 1.080 nan 8.290 nan 0.000 0.517 324 G N 1.267 110.098 108.800 0.052 0.000 2.428 324 G HA2 0.339 4.299 3.960 0.000 0.000 0.293 324 G HA3 0.339 4.299 3.960 0.000 0.000 0.293 324 G C 0.351 175.300 174.900 0.082 0.000 1.059 324 G CA -0.264 44.874 45.100 0.065 0.000 1.194 324 G HN 0.299 nan 8.290 nan 0.000 0.435 325 D N 1.073 121.527 120.400 0.090 0.000 2.434 325 D HA 0.043 4.683 4.640 0.000 0.000 0.232 325 D C 1.012 177.456 176.300 0.241 0.000 1.166 325 D CA -0.421 53.655 54.000 0.127 0.000 0.830 325 D CB 0.277 41.133 40.800 0.093 0.000 0.960 325 D HN 0.197 nan 8.370 nan 0.000 0.497 326 S N 0.518 116.331 115.700 0.189 0.000 2.565 326 S HA 0.494 4.964 4.470 0.000 0.000 0.276 326 S C -0.660 174.105 174.600 0.275 0.000 1.326 326 S CA -0.622 57.677 58.200 0.165 0.000 1.045 326 S CB 0.149 63.405 63.200 0.093 0.000 0.918 326 S HN 0.412 nan 8.310 nan 0.000 0.505 327 Y N 1.511 121.846 120.300 0.060 0.000 2.702 327 Y HA 0.502 5.052 4.550 0.000 0.000 0.336 327 Y C -0.270 175.672 175.900 0.070 0.000 1.203 327 Y CA -1.035 57.109 58.100 0.073 0.000 1.072 327 Y CB 0.526 39.028 38.460 0.070 0.000 1.327 327 Y HN 0.453 nan 8.280 nan 0.000 0.456 328 I N 0.513 121.196 120.570 0.188 0.000 4.187 328 I HA 0.611 4.781 4.170 0.000 0.000 0.326 328 I C 0.169 176.414 176.117 0.214 0.000 1.302 328 I CA 0.137 61.494 61.300 0.094 0.000 1.196 328 I CB 0.692 38.748 38.000 0.093 0.000 1.095 328 I HN 0.941 nan 8.210 nan 0.000 0.411 329 G N 1.474 110.503 108.800 0.382 0.000 2.733 329 G HA2 0.400 4.360 3.960 0.000 0.000 0.297 329 G HA3 0.400 4.360 3.960 0.000 0.000 0.297 329 G C -1.832 173.225 174.900 0.263 0.000 1.422 329 G CA -0.539 44.743 45.100 0.303 0.000 0.942 329 G HN 0.000 nan 8.290 nan 0.000 0.510 330 K N 1.176 121.681 120.400 0.175 0.000 2.471 330 K HA 0.592 4.913 4.320 0.000 0.000 0.252 330 K C -1.664 175.007 176.600 0.119 0.000 0.938 330 K CA -0.859 55.450 56.287 0.036 0.000 0.796 330 K CB 2.223 34.656 32.500 -0.112 0.000 1.161 330 K HN 0.360 nan 8.250 nan 0.000 0.425 331 L N 4.547 125.822 121.223 0.086 0.000 2.287 331 L HA 0.482 4.822 4.340 0.000 0.000 0.287 331 L C -0.787 176.193 176.870 0.183 0.000 1.022 331 L CA -0.195 54.702 54.840 0.095 0.000 0.814 331 L CB 1.091 43.150 42.059 0.000 0.000 1.217 331 L HN 0.616 nan 8.230 nan 0.000 0.420 332 R N 3.599 124.211 120.500 0.188 0.000 2.514 332 R HA 0.648 4.988 4.340 0.000 0.000 0.301 332 R C -1.222 175.111 176.300 0.055 0.000 0.962 332 R CA -0.219 55.975 56.100 0.156 0.000 0.882 332 R CB 1.788 32.243 30.300 0.259 0.000 1.143 332 R HN 0.748 nan 8.270 nan 0.000 0.452 333 S N 2.482 118.135 115.700 -0.079 0.000 2.600 333 S HA 0.392 4.862 4.470 0.000 0.000 0.300 333 S C -0.309 174.103 174.600 -0.314 0.000 1.087 333 S CA -0.919 57.005 58.200 -0.460 0.000 0.965 333 S CB 1.089 63.916 63.200 -0.621 0.000 1.089 333 S HN 0.802 nan 8.310 nan 0.000 0.496 334 N N 2.818 121.290 118.700 -0.382 0.000 2.364 334 N HA 0.175 4.915 4.740 0.000 0.000 0.264 334 N C 1.002 176.406 175.510 -0.176 0.000 1.263 334 N CA -0.972 51.954 53.050 -0.207 0.000 0.959 334 N CB 0.200 38.588 38.487 -0.166 0.000 1.204 334 N HN 0.433 nan 8.380 nan 0.000 0.550 335 L N -0.147 121.014 121.223 -0.104 0.000 2.141 335 L HA -0.045 4.295 4.340 0.000 0.000 0.209 335 L C 1.927 178.758 176.870 -0.065 0.000 1.094 335 L CA 1.571 56.369 54.840 -0.071 0.000 0.763 335 L CB -0.894 41.139 42.059 -0.044 0.000 0.908 335 L HN 0.739 nan 8.230 nan 0.000 0.437 336 M N -0.671 118.886 119.600 -0.072 0.000 2.492 336 M HA 0.085 4.565 4.480 0.000 0.000 0.262 336 M C 1.407 177.674 176.300 -0.055 0.000 1.090 336 M CA 0.973 56.245 55.300 -0.047 0.000 1.110 336 M CB -1.346 31.235 32.600 -0.031 0.000 1.407 336 M HN 0.394 nan 8.290 nan 0.000 0.470 337 G N 1.355 110.073 108.800 -0.137 0.000 2.225 337 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 337 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 337 G C 0.657 175.553 174.900 -0.007 0.000 1.060 337 G CA 0.807 45.820 45.100 -0.144 0.000 0.833 337 G HN 0.532 nan 8.290 nan 0.000 0.498 338 T N -4.315 110.208 114.554 -0.051 0.000 2.955 338 T HA 0.447 4.797 4.350 0.000 0.000 0.251 338 T C 0.681 175.482 174.700 0.170 0.000 1.002 338 T CA 0.443 62.635 62.100 0.153 0.000 0.970 338 T CB 0.888 69.805 68.868 0.083 0.000 1.091 338 T HN 0.223 nan 8.240 nan 0.000 0.495 339 K N 1.061 121.400 120.400 -0.102 0.000 2.378 339 K HA 0.680 5.000 4.320 0.000 0.000 0.252 339 K C -1.795 174.608 176.600 -0.328 0.000 0.931 339 K CA -0.537 55.702 56.287 -0.079 0.000 0.794 339 K CB 2.124 34.582 32.500 -0.070 0.000 1.181 339 K HN 0.205 nan 8.250 nan 0.000 0.425 340 F N -0.341 119.556 119.950 -0.088 0.000 2.588 340 F HA 0.442 4.969 4.527 0.000 0.000 0.310 340 F C 0.117 175.803 175.800 -0.189 0.000 1.082 340 F CA -0.597 57.336 58.000 -0.112 0.000 0.929 340 F CB 2.584 41.510 39.000 -0.124 0.000 1.254 340 F HN 0.195 nan 8.300 nan 0.000 0.455 341 T N 1.931 116.467 114.554 -0.031 0.000 2.916 341 T HA 0.596 4.947 4.350 0.000 0.000 0.298 341 T C -1.296 173.167 174.700 -0.394 0.000 1.031 341 T CA -0.747 61.181 62.100 -0.287 0.000 0.993 341 T CB 1.799 70.409 68.868 -0.431 0.000 1.045 341 T HN 0.553 nan 8.240 nan 0.000 0.454 342 V N 1.538 121.180 119.914 -0.453 0.000 2.409 342 V HA 0.785 4.905 4.120 0.000 0.000 0.291 342 V C -1.507 174.353 176.094 -0.390 0.000 1.020 342 V CA -0.807 61.301 62.300 -0.319 0.000 0.848 342 V CB 0.301 32.001 31.823 -0.206 0.000 0.990 342 V HN 0.801 nan 8.190 nan 0.000 0.430 343 Y N 2.925 123.230 120.300 0.009 0.000 2.567 343 Y HA 0.694 5.244 4.550 0.000 0.000 0.333 343 Y C 0.569 176.517 175.900 0.081 0.000 1.106 343 Y CA -0.792 57.330 58.100 0.037 0.000 1.157 343 Y CB 1.103 39.593 38.460 0.050 0.000 1.277 343 Y HN 0.865 nan 8.280 nan 0.000 0.490 344 D N -0.524 120.028 120.400 0.254 0.000 2.496 344 D HA 0.035 4.676 4.640 0.000 0.000 0.283 344 D C 0.038 176.485 176.300 0.245 0.000 1.214 344 D CA -0.551 53.561 54.000 0.186 0.000 1.089 344 D CB -0.031 40.826 40.800 0.094 0.000 1.141 344 D HN 0.579 nan 8.370 nan 0.000 0.580 345 N N -1.624 117.126 118.700 0.084 0.000 2.295 345 N HA 0.199 4.939 4.740 0.000 0.000 0.221 345 N C 0.698 176.192 175.510 -0.027 0.000 1.129 345 N CA -0.450 52.558 53.050 -0.071 0.000 0.836 345 N CB 0.151 38.320 38.487 -0.530 0.000 1.040 345 N HN 0.450 nan 8.380 nan 0.000 0.494 346 G N -0.027 108.798 108.800 0.043 0.000 2.611 346 G HA2 0.352 4.312 3.960 0.000 0.000 0.273 346 G HA3 0.352 4.312 3.960 0.000 0.000 0.273 346 G C -0.113 174.803 174.900 0.027 0.000 1.305 346 G CA -0.230 44.885 45.100 0.026 0.000 1.010 346 G HN 0.331 nan 8.290 nan 0.000 0.509 347 V N -1.149 118.772 119.914 0.012 0.000 2.546 347 V HA 0.335 4.455 4.120 0.000 0.000 0.284 347 V C 0.502 176.587 176.094 -0.015 0.000 1.050 347 V CA -1.213 61.088 62.300 0.002 0.000 0.981 347 V CB 0.828 32.651 31.823 -0.001 0.000 0.990 347 V HN 0.767 nan 8.190 nan 0.000 0.474 348 N N 4.945 123.621 118.700 -0.040 0.000 2.447 348 N HA 0.152 4.892 4.740 0.000 0.000 0.263 348 N C -1.636 173.848 175.510 -0.044 0.000 1.226 348 N CA -1.141 51.863 53.050 -0.078 0.000 0.906 348 N CB 1.264 39.687 38.487 -0.108 0.000 1.060 348 N HN 0.495 nan 8.380 nan 0.000 0.468 349 P HA -0.215 nan 4.420 nan 0.000 0.216 349 P C 0.605 177.896 177.300 -0.015 0.000 1.154 349 P CA 1.543 64.636 63.100 -0.012 0.000 0.865 349 P CB 0.157 31.857 31.700 -0.000 0.000 0.789 350 Q N -1.188 118.596 119.800 -0.027 0.000 2.437 350 Q HA -0.088 4.252 4.340 0.000 0.000 0.210 350 Q C 0.868 176.855 176.000 -0.022 0.000 0.972 350 Q CA 0.851 56.640 55.803 -0.024 0.000 0.903 350 Q CB 0.009 28.728 28.738 -0.033 0.000 0.967 350 Q HN 0.234 nan 8.270 nan 0.000 0.486 351 K N -1.036 119.350 120.400 -0.024 0.000 2.447 351 K HA 0.292 4.612 4.320 0.000 0.000 0.205 351 K C -0.226 176.366 176.600 -0.012 0.000 1.059 351 K CA -0.061 56.215 56.287 -0.018 0.000 1.065 351 K CB 1.038 33.524 32.500 -0.023 0.000 0.885 351 K HN -0.026 nan 8.250 nan 0.000 0.545 352 A N 2.020 124.834 122.820 -0.010 0.000 2.425 352 A HA 0.333 4.653 4.320 0.000 0.000 0.249 352 A C 0.705 178.288 177.584 -0.002 0.000 1.084 352 A CA -0.160 51.874 52.037 -0.005 0.000 0.781 352 A CB 0.239 19.237 19.000 -0.002 0.000 1.019 352 A HN 0.292 nan 8.150 nan 0.000 0.490 353 S N 1.513 117.213 115.700 -0.001 0.000 2.600 353 S HA 0.227 4.697 4.470 0.000 0.000 0.265 353 S C 1.320 175.920 174.600 0.001 0.000 1.325 353 S CA 0.015 58.214 58.200 -0.000 0.000 1.002 353 S CB 0.881 64.081 63.200 0.000 0.000 0.921 353 S HN 1.515 nan 8.310 nan 0.000 0.554 354 S N 1.340 117.041 115.700 0.001 0.000 2.399 354 S HA -0.122 4.348 4.470 0.000 0.000 0.231 354 S C 1.805 176.406 174.600 0.003 0.000 1.022 354 S CA 1.153 59.355 58.200 0.002 0.000 0.983 354 S CB -1.103 62.098 63.200 0.002 0.000 0.803 354 S HN 0.662 nan 8.310 nan 0.000 0.480 355 S N 1.586 117.288 115.700 0.002 0.000 2.368 355 S HA -0.058 4.413 4.470 0.000 0.000 0.224 355 S C 2.052 176.654 174.600 0.003 0.000 1.029 355 S CA 1.644 59.845 58.200 0.002 0.000 0.988 355 S CB -0.770 62.431 63.200 0.002 0.000 0.838 355 S HN 0.724 nan 8.310 nan 0.000 0.462 356 T N 2.300 116.856 114.554 0.003 0.000 2.851 356 T HA 0.081 4.431 4.350 0.000 0.000 0.262 356 T C 1.610 176.312 174.700 0.005 0.000 1.043 356 T CA 0.522 62.624 62.100 0.003 0.000 1.140 356 T CB -0.375 68.494 68.868 0.002 0.000 0.872 356 T HN 0.102 nan 8.240 nan 0.000 0.446 357 L N 1.722 122.948 121.223 0.005 0.000 2.456 357 L HA -0.072 4.268 4.340 0.000 0.000 0.225 357 L C 1.909 178.784 176.870 0.008 0.000 1.142 357 L CA 1.366 56.210 54.840 0.007 0.000 0.796 357 L CB -0.717 41.345 42.059 0.006 0.000 0.920 357 L HN 0.122 nan 8.230 nan 0.000 0.446 358 E N -0.155 120.049 120.200 0.006 0.000 2.455 358 E HA -0.027 4.323 4.350 0.000 0.000 0.202 358 E C 0.149 176.754 176.600 0.008 0.000 1.045 358 E CA 0.618 57.022 56.400 0.006 0.000 0.872 358 E CB -0.069 29.634 29.700 0.005 0.000 0.792 358 E HN 0.444 nan 8.360 nan 0.000 0.542 359 S N -1.774 113.932 115.700 0.009 0.000 2.720 359 S HA 0.300 4.770 4.470 0.000 0.000 0.856 359 S C -0.203 174.403 174.600 0.010 0.000 0.798 359 S CA -0.130 58.077 58.200 0.011 0.000 1.562 359 S CB -0.990 62.216 63.200 0.011 0.000 1.124 359 S HN 0.705 nan 8.310 nan 0.000 0.277 360 G N 1.018 109.825 108.800 0.011 0.000 2.634 360 G HA2 0.493 4.453 3.960 0.000 0.000 0.568 360 G HA3 0.493 4.453 3.960 0.000 0.000 0.568 360 G C 0.129 175.035 174.900 0.009 0.000 1.495 360 G CA 0.547 45.653 45.100 0.009 0.000 0.903 360 G HN 1.730 nan 8.290 nan 0.000 0.646 361 T N -0.215 114.344 114.554 0.009 0.000 7.113 361 T HA -0.215 4.135 4.350 0.000 0.000 0.290 361 T C 1.098 175.804 174.700 0.011 0.000 2.138 361 T CA 1.405 63.509 62.100 0.007 0.000 3.555 361 T CB -1.400 67.470 68.868 0.003 0.000 1.347 361 T HN 1.069 nan 8.240 nan 0.000 0.958 362 L N 1.851 123.083 121.223 0.015 0.000 2.483 362 L HA 0.253 4.594 4.340 0.000 0.000 0.276 362 L C 1.179 178.068 176.870 0.033 0.000 1.213 362 L CA -0.179 54.673 54.840 0.020 0.000 0.843 362 L CB 0.276 42.348 42.059 0.022 0.000 1.107 362 L HN 0.254 nan 8.230 nan 0.000 0.487 363 R N 2.467 122.990 120.500 0.039 0.000 2.638 363 R HA 0.003 4.343 4.340 0.000 0.000 0.268 363 R C -0.483 175.881 176.300 0.107 0.000 1.006 363 R CA 0.246 56.391 56.100 0.074 0.000 1.088 363 R CB 0.458 30.790 30.300 0.052 0.000 0.950 363 R HN 0.576 nan 8.270 nan 0.000 0.419 364 Q N 2.151 122.025 119.800 0.123 0.000 2.257 364 Q HA 0.221 4.561 4.340 0.000 0.000 0.262 364 Q C -0.915 175.163 176.000 0.130 0.000 0.997 364 Q CA -0.696 55.166 55.803 0.099 0.000 0.873 364 Q CB 2.183 30.953 28.738 0.054 0.000 1.312 364 Q HN 0.560 nan 8.270 nan 0.000 0.450 365 E N 2.164 122.397 120.200 0.055 0.000 2.133 365 E HA 0.174 4.524 4.350 0.000 0.000 0.274 365 E C 0.107 176.654 176.600 -0.088 0.000 0.930 365 E CA -0.113 56.251 56.400 -0.060 0.000 0.770 365 E CB 1.214 30.862 29.700 -0.087 0.000 1.104 365 E HN 0.501 nan 8.360 nan 0.000 0.403 366 L N 1.328 122.475 121.223 -0.125 0.000 2.463 366 L HA 0.331 4.671 4.340 0.000 0.000 0.219 366 L C 0.709 177.485 176.870 -0.156 0.000 1.088 366 L CA 0.229 54.999 54.840 -0.116 0.000 0.849 366 L CB 0.299 42.302 42.059 -0.094 0.000 1.012 366 L HN 0.489 nan 8.230 nan 0.000 0.468 367 A N -0.413 122.285 122.820 -0.203 0.000 2.583 367 A HA 0.802 5.122 4.320 0.000 0.000 0.292 367 A C -1.794 175.637 177.584 -0.255 0.000 1.045 367 A CA 0.016 51.919 52.037 -0.223 0.000 0.672 367 A CB 0.935 19.798 19.000 -0.229 0.000 1.283 367 A HN -0.029 nan 8.150 nan 0.000 0.419 368 A N 0.047 122.705 122.820 -0.269 0.000 2.515 368 A HA 0.817 5.138 4.320 0.000 0.000 0.298 368 A C -1.307 176.072 177.584 -0.341 0.000 1.059 368 A CA -0.493 51.383 52.037 -0.267 0.000 0.698 368 A CB 1.616 20.467 19.000 -0.248 0.000 1.289 368 A HN 1.840 nan 8.150 nan 0.000 0.404 369 V N 0.068 119.807 119.914 -0.292 0.000 2.709 369 V HA 0.541 4.661 4.120 0.000 0.000 0.308 369 V C -0.752 175.137 176.094 -0.341 0.000 1.062 369 V CA -0.599 61.446 62.300 -0.426 0.000 0.901 369 V CB 1.656 33.184 31.823 -0.492 0.000 1.003 369 V HN 1.080 nan 8.190 nan 0.000 0.425 370 C N 3.874 122.857 119.300 -0.528 0.000 2.397 370 C HA 0.578 5.038 4.460 0.000 0.000 0.325 370 C C -0.674 174.086 174.990 -0.383 0.000 1.201 370 C CA -1.140 57.690 59.018 -0.314 0.000 1.377 370 C CB 0.223 27.789 27.740 -0.290 0.000 2.038 370 C HN 0.798 nan 8.230 nan 0.000 0.457 371 Y N 1.070 121.346 120.300 -0.040 0.000 2.518 371 Y HA 0.434 4.984 4.550 0.000 0.000 0.344 371 Y C 1.133 177.015 175.900 -0.030 0.000 0.982 371 Y CA 0.250 58.313 58.100 -0.061 0.000 1.234 371 Y CB 0.197 38.637 38.460 -0.034 0.000 1.114 371 Y HN 0.849 nan 8.280 nan 0.000 0.515 372 E N 1.519 121.742 120.200 0.039 0.000 2.708 372 E HA 0.125 4.475 4.350 0.000 0.000 0.260 372 E C 0.347 176.956 176.600 0.016 0.000 0.937 372 E CA 0.324 56.735 56.400 0.019 0.000 0.953 372 E CB -0.312 29.361 29.700 -0.046 0.000 0.915 372 E HN 0.559 nan 8.360 nan 0.000 0.487 373 T N 0.775 115.333 114.554 0.007 0.000 2.889 373 T HA 0.293 4.643 4.350 0.000 0.000 0.291 373 T C 0.404 175.086 174.700 -0.030 0.000 0.995 373 T CA -0.654 61.448 62.100 0.002 0.000 1.092 373 T CB 0.915 69.788 68.868 0.009 0.000 0.954 373 T HN 0.604 nan 8.240 nan 0.000 0.506 374 N N 1.820 120.512 118.700 -0.013 0.000 2.454 374 N HA -0.023 4.718 4.740 0.000 0.000 0.260 374 N C 0.955 176.462 175.510 -0.006 0.000 1.218 374 N CA 0.027 53.071 53.050 -0.009 0.000 0.904 374 N CB 0.804 39.306 38.487 0.024 0.000 1.065 374 N HN 0.481 nan 8.380 nan 0.000 0.462 375 V N 4.195 124.105 119.914 -0.006 0.000 2.267 375 V HA 0.078 4.198 4.120 0.000 0.000 0.228 375 V C 1.157 177.278 176.094 0.044 0.000 1.040 375 V CA 0.918 63.228 62.300 0.016 0.000 1.010 375 V CB -0.655 31.193 31.823 0.041 0.000 0.649 375 V HN 0.757 nan 8.190 nan 0.000 0.464 376 L N -0.645 120.625 121.223 0.078 0.000 4.815 376 L HA 0.433 4.773 4.340 0.000 0.000 0.229 376 L C -0.058 176.860 176.870 0.080 0.000 1.113 376 L CA 0.394 55.274 54.840 0.067 0.000 1.359 376 L CB -0.046 42.039 42.059 0.043 0.000 1.779 376 L HN 0.560 nan 8.230 nan 0.000 0.674 377 G N 2.241 111.100 108.800 0.097 0.000 2.428 377 G HA2 -0.261 3.699 3.960 0.000 0.000 0.199 377 G HA3 -0.261 3.699 3.960 0.000 0.000 0.199 377 G C -0.083 174.876 174.900 0.097 0.000 1.005 377 G CA 0.037 45.183 45.100 0.076 0.000 0.671 377 G HN 0.538 nan 8.290 nan 0.000 0.485 378 F N 3.917 123.873 119.950 0.009 0.000 2.578 378 F HA 0.538 5.066 4.527 0.000 0.000 0.381 378 F C 0.186 175.994 175.800 0.013 0.000 1.069 378 F CA -0.150 57.856 58.000 0.010 0.000 1.231 378 F CB 0.643 39.648 39.000 0.009 0.000 1.086 378 F HN -0.121 nan 8.300 nan 0.000 0.564 379 K N 5.497 125.666 120.400 -0.384 0.000 2.394 379 K HA 0.734 5.055 4.320 0.000 0.000 0.260 379 K C -0.051 176.396 176.600 -0.256 0.000 0.967 379 K CA -0.450 55.736 56.287 -0.167 0.000 0.855 379 K CB 1.081 33.500 32.500 -0.136 0.000 1.101 379 K HN 0.943 nan 8.250 nan 0.000 0.433 380 G N 2.966 111.812 108.800 0.078 0.000 2.336 380 G HA2 0.142 4.102 3.960 0.000 0.000 0.300 380 G HA3 0.142 4.102 3.960 0.000 0.000 0.300 380 G C -3.096 171.860 174.900 0.094 0.000 1.375 380 G CA -1.019 44.155 45.100 0.122 0.000 0.885 380 G HN 0.255 nan 8.290 nan 0.000 0.599 381 P HA 0.294 nan 4.420 nan 0.000 0.266 381 P C 0.283 177.569 177.300 -0.023 0.000 1.195 381 P CA 0.029 62.994 63.100 -0.225 0.000 0.768 381 P CB 0.345 31.909 31.700 -0.226 0.000 0.838 382 R N 1.651 122.125 120.500 -0.043 0.000 2.694 382 R HA 0.244 4.585 4.340 0.000 0.000 0.268 382 R C 0.402 176.675 176.300 -0.045 0.000 1.061 382 R CA -0.252 55.827 56.100 -0.035 0.000 1.133 382 R CB 0.238 30.534 30.300 -0.006 0.000 1.020 382 R HN 0.367 nan 8.270 nan 0.000 0.475 383 K N 1.912 122.267 120.400 -0.075 0.000 2.159 383 K HA 0.314 4.634 4.320 0.000 0.000 0.266 383 K C -0.914 175.620 176.600 -0.111 0.000 0.975 383 K CA -0.391 55.847 56.287 -0.082 0.000 0.865 383 K CB 1.270 33.716 32.500 -0.090 0.000 1.087 383 K HN 0.523 nan 8.250 nan 0.000 0.446 384 M N 3.324 122.815 119.600 -0.181 0.000 2.190 384 M HA 0.369 4.849 4.480 0.000 0.000 0.312 384 M C -1.426 174.652 176.300 -0.370 0.000 0.990 384 M CA -0.234 54.846 55.300 -0.366 0.000 0.927 384 M CB 1.712 34.034 32.600 -0.464 0.000 1.571 384 M HN 0.650 nan 8.290 nan 0.000 0.427 385 S N 3.223 118.651 115.700 -0.452 0.000 2.509 385 S HA 0.755 5.225 4.470 0.000 0.000 0.297 385 S C -1.014 173.221 174.600 -0.608 0.000 1.118 385 S CA -0.686 57.226 58.200 -0.480 0.000 1.074 385 S CB 1.896 64.748 63.200 -0.580 0.000 1.038 385 S HN 0.587 nan 8.310 nan 0.000 0.498 386 V N 4.562 124.170 119.914 -0.510 0.000 2.482 386 V HA 0.440 4.560 4.120 0.000 0.000 0.295 386 V C -0.980 174.868 176.094 -0.411 0.000 1.026 386 V CA -0.680 61.343 62.300 -0.462 0.000 0.856 386 V CB 1.473 33.079 31.823 -0.362 0.000 1.001 386 V HN 0.712 nan 8.190 nan 0.000 0.424 387 I N 5.403 125.711 120.570 -0.436 0.000 2.354 387 I HA 0.607 4.777 4.170 0.000 0.000 0.292 387 I C -0.119 175.863 176.117 -0.224 0.000 0.989 387 I CA -0.604 60.497 61.300 -0.332 0.000 1.188 387 I CB 1.548 39.322 38.000 -0.377 0.000 1.342 387 I HN 0.350 nan 8.210 nan 0.000 0.457 388 V N 8.357 128.178 119.914 -0.154 0.000 2.962 388 V HA 0.573 4.694 4.120 0.000 0.000 0.313 388 V C -2.385 173.657 176.094 -0.087 0.000 1.099 388 V CA -2.286 59.937 62.300 -0.129 0.000 0.971 388 V CB 3.203 34.949 31.823 -0.128 0.000 1.028 388 V HN 0.508 nan 8.190 nan 0.000 0.430 389 P HA 0.200 nan 4.420 nan 0.000 0.267 389 P C 0.012 177.282 177.300 -0.050 0.000 1.200 389 P CA 0.449 63.517 63.100 -0.054 0.000 0.772 389 P CB 0.396 32.065 31.700 -0.052 0.000 0.855 390 G N 2.542 111.323 108.800 -0.031 0.000 2.634 390 G HA2 0.399 4.359 3.960 0.000 0.000 0.255 390 G HA3 0.399 4.359 3.960 0.000 0.000 0.255 390 G C -0.446 174.437 174.900 -0.028 0.000 1.205 390 G CA -0.393 44.691 45.100 -0.027 0.000 0.884 390 G HN 0.304 nan 8.290 nan 0.000 0.549 391 M N 0.438 120.027 119.600 -0.018 0.000 2.578 391 M HA 0.262 4.742 4.480 0.000 0.000 0.321 391 M C 0.470 176.758 176.300 -0.020 0.000 1.182 391 M CA -0.850 54.450 55.300 0.001 0.000 0.965 391 M CB 1.500 34.142 32.600 0.069 0.000 1.694 391 M HN 0.831 nan 8.290 nan 0.000 0.461 392 N N 1.312 119.995 118.700 -0.027 0.000 2.538 392 N HA 0.395 5.135 4.740 0.000 0.000 0.292 392 N C 0.961 176.385 175.510 -0.142 0.000 1.262 392 N CA -0.657 52.358 53.050 -0.058 0.000 0.976 392 N CB 1.126 39.596 38.487 -0.029 0.000 1.161 392 N HN 0.776 nan 8.380 nan 0.000 0.598 393 M N -0.912 118.612 119.600 -0.127 0.000 2.346 393 M HA -0.048 4.432 4.480 0.000 0.000 0.263 393 M C 0.474 176.652 176.300 -0.203 0.000 1.064 393 M CA 1.483 56.678 55.300 -0.176 0.000 1.083 393 M CB -0.319 32.233 32.600 -0.080 0.000 1.399 393 M HN 0.253 nan 8.290 nan 0.000 0.435 394 V N 0.249 120.117 119.914 -0.077 0.000 3.514 394 V HA 0.033 4.153 4.120 0.000 0.000 0.301 394 V C -0.241 175.981 176.094 0.213 0.000 1.346 394 V CA 0.027 62.378 62.300 0.084 0.000 1.156 394 V CB -2.062 29.803 31.823 0.071 0.000 1.029 394 V HN 0.745 nan 8.190 nan 0.000 0.428 395 H N -0.371 118.745 119.070 0.076 0.000 2.826 395 H HA -0.160 4.396 4.556 0.000 0.000 0.306 395 H C 0.241 175.687 175.328 0.197 0.000 1.235 395 H CA 0.927 57.081 56.048 0.176 0.000 1.150 395 H CB -1.576 28.244 29.762 0.096 0.000 1.409 395 H HN 0.654 nan 8.280 nan 0.000 0.420 396 E N 0.202 120.498 120.200 0.160 0.000 2.312 396 E HA 0.428 4.779 4.350 0.000 0.000 0.267 396 E C 0.021 176.648 176.600 0.044 0.000 0.894 396 E CA -1.246 55.215 56.400 0.102 0.000 0.773 396 E CB 1.911 31.653 29.700 0.071 0.000 1.241 396 E HN 0.187 nan 8.360 nan 0.000 0.432 397 R N 0.716 121.224 120.500 0.012 0.000 2.585 397 R HA 0.039 4.379 4.340 0.000 0.000 0.275 397 R C -0.219 176.076 176.300 -0.008 0.000 1.018 397 R CA -0.021 56.070 56.100 -0.016 0.000 1.072 397 R CB 0.679 30.958 30.300 -0.034 0.000 0.953 397 R HN 0.175 nan 8.270 nan 0.000 0.419 398 V N 5.910 125.816 119.914 -0.013 0.000 2.299 398 V HA 0.043 4.163 4.120 0.000 0.000 0.255 398 V C -0.087 176.002 176.094 -0.007 0.000 1.100 398 V CA -0.645 61.650 62.300 -0.008 0.000 0.938 398 V CB -0.209 31.608 31.823 -0.010 0.000 1.139 398 V HN 0.837 nan 8.190 nan 0.000 0.490 399 C N 7.318 126.617 119.300 -0.003 0.000 1.986 399 C HA -0.024 4.436 4.460 0.000 0.000 0.404 399 C C 0.701 175.694 174.990 0.005 0.000 1.551 399 C CA 0.129 59.148 59.018 0.001 0.000 1.457 399 C CB -1.633 26.111 27.740 0.007 0.000 2.639 399 C HN 0.678 nan 8.230 nan 0.000 0.590 400 I N 5.271 125.844 120.570 0.006 0.000 2.359 400 I HA 0.306 4.477 4.170 0.000 0.000 0.284 400 I C 0.402 176.536 176.117 0.029 0.000 1.018 400 I CA -0.006 61.302 61.300 0.013 0.000 1.173 400 I CB 0.363 38.365 38.000 0.004 0.000 1.326 400 I HN 0.622 nan 8.210 nan 0.000 0.462 401 R N 6.584 127.104 120.500 0.034 0.000 2.505 401 R HA 0.340 4.680 4.340 0.000 0.000 0.284 401 R C -2.570 173.758 176.300 0.048 0.000 1.324 401 R CA -1.779 54.349 56.100 0.045 0.000 1.432 401 R CB 0.684 31.006 30.300 0.036 0.000 1.107 401 R HN 0.247 nan 8.270 nan 0.000 0.587 402 P HA -0.070 nan 4.420 nan 0.000 0.260 402 P C 0.199 177.529 177.300 0.050 0.000 1.172 402 P CA 0.371 63.506 63.100 0.059 0.000 0.760 402 P CB 0.612 32.358 31.700 0.076 0.000 0.773 403 R N 2.533 123.061 120.500 0.047 0.000 2.308 403 R HA 0.082 4.422 4.340 0.000 0.000 0.202 403 R C 0.104 176.431 176.300 0.045 0.000 0.898 403 R CA 0.347 56.471 56.100 0.040 0.000 1.046 403 R CB 0.138 30.460 30.300 0.036 0.000 1.026 403 R HN 0.650 nan 8.270 nan 0.000 0.512 404 N N -2.424 116.311 118.700 0.058 0.000 3.020 404 N HA -0.061 4.679 4.740 0.000 0.000 0.248 404 N C -0.170 175.358 175.510 0.029 0.000 1.480 404 N CA -0.748 52.340 53.050 0.062 0.000 0.874 404 N CB 0.516 39.081 38.487 0.130 0.000 1.433 404 N HN -0.038 nan 8.380 nan 0.000 0.530 405 E N -1.082 119.083 120.200 -0.059 0.000 2.265 405 E HA -0.243 4.107 4.350 0.000 0.000 0.196 405 E C 0.061 176.524 176.600 -0.228 0.000 0.996 405 E CA 1.419 57.713 56.400 -0.175 0.000 0.832 405 E CB -0.554 28.973 29.700 -0.289 0.000 0.756 405 E HN 0.694 nan 8.360 nan 0.000 0.491 406 H N 0.485 119.566 119.070 0.020 0.000 2.539 406 H HA 0.185 4.741 4.556 0.000 0.000 0.267 406 H C 0.692 176.034 175.328 0.022 0.000 0.982 406 H CA 0.631 56.690 56.048 0.017 0.000 1.146 406 H CB 0.382 30.149 29.762 0.009 0.000 1.382 406 H HN 0.311 nan 8.280 nan 0.000 0.577 407 E N 0.508 120.774 120.200 0.111 0.000 2.498 407 E HA 0.035 4.385 4.350 0.000 0.000 0.203 407 E C 0.506 177.141 176.600 0.059 0.000 1.013 407 E CA 0.159 56.608 56.400 0.081 0.000 0.927 407 E CB 0.634 30.377 29.700 0.072 0.000 1.012 407 E HN 0.371 nan 8.360 nan 0.000 0.482 408 T N -1.667 112.918 114.554 0.051 0.000 2.766 408 T HA 0.153 4.503 4.350 0.000 0.000 0.295 408 T C 1.423 176.144 174.700 0.036 0.000 1.024 408 T CA -0.463 61.663 62.100 0.043 0.000 1.018 408 T CB 1.028 69.921 68.868 0.041 0.000 1.002 408 T HN -0.048 nan 8.240 nan 0.000 0.532 409 L N 0.370 121.596 121.223 0.005 0.000 2.056 409 L HA -0.004 4.336 4.340 0.000 0.000 0.207 409 L C 2.771 179.675 176.870 0.057 0.000 1.078 409 L CA 1.080 55.920 54.840 -0.001 0.000 0.749 409 L CB -0.623 41.390 42.059 -0.077 0.000 0.901 409 L HN 0.653 nan 8.230 nan 0.000 0.433 410 L N -0.520 120.735 121.223 0.053 0.000 2.131 410 L HA -0.189 4.152 4.340 0.000 0.000 0.210 410 L C 2.813 179.812 176.870 0.215 0.000 1.092 410 L CA 1.050 55.988 54.840 0.163 0.000 0.759 410 L CB -0.649 41.472 42.059 0.104 0.000 0.903 410 L HN 0.250 nan 8.230 nan 0.000 0.435 411 A N 0.179 123.067 122.820 0.113 0.000 1.872 411 A HA -0.163 4.157 4.320 0.000 0.000 0.214 411 A C 2.355 179.996 177.584 0.096 0.000 1.187 411 A CA 1.130 53.216 52.037 0.082 0.000 0.614 411 A CB -0.389 18.638 19.000 0.045 0.000 0.826 411 A HN 0.276 nan 8.150 nan 0.000 0.442 412 R N -1.967 118.598 120.500 0.108 0.000 2.105 412 R HA -0.219 4.121 4.340 0.000 0.000 0.239 412 R C 1.974 178.358 176.300 0.139 0.000 1.135 412 R CA 1.691 57.852 56.100 0.101 0.000 0.967 412 R CB -0.397 29.955 30.300 0.086 0.000 0.861 412 R HN 0.786 nan 8.270 nan 0.000 0.442 413 W N 1.822 123.107 121.300 -0.025 0.000 2.353 413 W HA -0.194 4.466 4.660 0.000 0.000 0.319 413 W C 2.216 178.718 176.519 -0.028 0.000 1.207 413 W CA 1.429 58.755 57.345 -0.033 0.000 1.291 413 W CB -0.597 28.834 29.460 -0.048 0.000 1.159 413 W HN 0.050 nan 8.180 nan 0.000 0.478 414 Q N -0.123 119.580 119.800 -0.161 0.000 2.170 414 Q HA -0.204 4.136 4.340 0.000 0.000 0.203 414 Q C 1.546 177.411 176.000 -0.226 0.000 0.976 414 Q CA 1.860 57.436 55.803 -0.379 0.000 0.858 414 Q CB -0.485 28.129 28.738 -0.206 0.000 0.907 414 Q HN 0.520 nan 8.270 nan 0.000 0.433 415 N N -0.551 118.091 118.700 -0.097 0.000 2.398 415 N HA -0.020 4.720 4.740 0.000 0.000 0.188 415 N C -0.278 175.198 175.510 -0.057 0.000 1.122 415 N CA 0.021 53.038 53.050 -0.056 0.000 0.866 415 N CB 0.448 38.935 38.487 0.001 0.000 0.970 415 N HN 0.024 nan 8.380 nan 0.000 0.462 416 K N -0.268 120.089 120.400 -0.073 0.000 3.512 416 K HA -0.167 4.153 4.320 0.000 0.000 0.309 416 K C -1.056 175.544 176.600 -0.001 0.000 1.350 416 K CA 0.434 56.694 56.287 -0.046 0.000 0.960 416 K CB -2.333 30.134 32.500 -0.055 0.000 1.290 416 K HN 0.473 nan 8.250 nan 0.000 0.454 417 N N 1.951 120.661 118.700 0.016 0.000 2.454 417 N HA -0.003 4.737 4.740 0.000 0.000 0.285 417 N C 1.051 176.585 175.510 0.040 0.000 1.233 417 N CA 0.622 53.687 53.050 0.026 0.000 1.036 417 N CB 0.267 38.774 38.487 0.033 0.000 1.423 417 N HN 0.266 nan 8.380 nan 0.000 0.495 418 T N -1.556 113.016 114.554 0.031 0.000 3.144 418 T HA -0.026 4.324 4.350 0.000 0.000 0.249 418 T C 1.395 176.107 174.700 0.021 0.000 1.089 418 T CA -0.130 61.991 62.100 0.036 0.000 0.989 418 T CB -0.012 68.876 68.868 0.033 0.000 0.992 418 T HN 0.558 nan 8.240 nan 0.000 0.540 419 E N 2.544 122.753 120.200 0.015 0.000 2.028 419 E HA -0.138 4.212 4.350 0.000 0.000 0.191 419 E C 1.879 178.482 176.600 0.004 0.000 0.988 419 E CA 1.552 57.956 56.400 0.006 0.000 0.799 419 E CB -0.453 29.250 29.700 0.004 0.000 0.755 419 E HN 0.596 nan 8.360 nan 0.000 0.447 420 S N 0.698 116.403 115.700 0.008 0.000 2.575 420 S HA 0.283 4.753 4.470 0.000 0.000 0.237 420 S C 0.635 175.235 174.600 0.001 0.000 0.975 420 S CA -0.610 57.592 58.200 0.003 0.000 0.960 420 S CB -0.744 62.459 63.200 0.005 0.000 0.822 420 S HN 0.454 nan 8.310 nan 0.000 0.472 421 I N -2.540 118.035 120.570 0.009 0.000 3.042 421 I HA 0.704 4.875 4.170 0.000 0.000 0.310 421 I C -1.322 174.799 176.117 0.006 0.000 1.117 421 I CA -1.855 59.448 61.300 0.004 0.000 1.003 421 I CB 1.895 39.909 38.000 0.023 0.000 1.228 421 I HN -0.099 nan 8.210 nan 0.000 0.443 422 I N 2.094 122.660 120.570 -0.007 0.000 2.418 422 I HA 0.337 4.507 4.170 0.000 0.000 0.287 422 I C -0.716 175.401 176.117 0.001 0.000 1.008 422 I CA -0.375 60.930 61.300 0.009 0.000 1.104 422 I CB 1.980 39.987 38.000 0.012 0.000 1.264 422 I HN 0.632 nan 8.210 nan 0.000 0.438 423 E N 7.264 127.486 120.200 0.036 0.000 2.115 423 E HA 0.529 4.879 4.350 0.000 0.000 0.282 423 E C -0.962 175.653 176.600 0.025 0.000 0.987 423 E CA -0.397 56.011 56.400 0.013 0.000 0.797 423 E CB 1.629 31.402 29.700 0.121 0.000 1.086 423 E HN 0.420 nan 8.360 nan 0.000 0.397 424 L N 2.528 123.714 121.223 -0.062 0.000 2.304 424 L HA 0.507 4.847 4.340 0.000 0.000 0.268 424 L C 0.040 176.837 176.870 -0.121 0.000 1.010 424 L CA -0.842 53.964 54.840 -0.057 0.000 0.813 424 L CB 1.509 43.504 42.059 -0.107 0.000 1.315 424 L HN 0.569 nan 8.230 nan 0.000 0.445 425 Q N -0.013 119.724 119.800 -0.105 0.000 2.590 425 Q HA 0.367 4.707 4.340 0.000 0.000 0.295 425 Q C -1.658 174.274 176.000 -0.113 0.000 0.973 425 Q CA -1.118 54.612 55.803 -0.122 0.000 0.768 425 Q CB 1.480 30.187 28.738 -0.051 0.000 1.479 425 Q HN 0.599 nan 8.270 nan 0.000 0.419 426 N N 0.758 119.384 118.700 -0.123 0.000 2.525 426 N HA 0.114 4.854 4.740 0.000 0.000 0.271 426 N C -0.950 174.560 175.510 -0.000 0.000 1.194 426 N CA -0.487 52.524 53.050 -0.065 0.000 0.964 426 N CB 1.268 39.700 38.487 -0.093 0.000 1.126 426 N HN 0.640 nan 8.380 nan 0.000 0.452 427 K N 0.726 121.151 120.400 0.041 0.000 2.368 427 K HA 0.063 4.383 4.320 0.000 0.000 0.282 427 K C -0.492 176.157 176.600 0.081 0.000 1.035 427 K CA -0.258 56.062 56.287 0.055 0.000 0.973 427 K CB 0.277 32.809 32.500 0.054 0.000 0.957 427 K HN 0.515 nan 8.250 nan 0.000 0.474 428 T N 7.734 122.336 114.554 0.080 0.000 2.829 428 T HA 0.079 4.429 4.350 0.000 0.000 0.293 428 T C -2.125 172.653 174.700 0.130 0.000 0.970 428 T CA -0.883 61.276 62.100 0.098 0.000 1.168 428 T CB 0.370 69.300 68.868 0.104 0.000 0.911 428 T HN 0.541 nan 8.240 nan 0.000 0.535 429 P HA 0.344 nan 4.420 nan 0.000 0.276 429 P C -0.932 176.535 177.300 0.278 0.000 1.244 429 P CA -0.482 62.737 63.100 0.198 0.000 0.801 429 P CB 0.823 32.644 31.700 0.202 0.000 1.006 430 V N 2.166 122.234 119.914 0.257 0.000 2.555 430 V HA 0.208 4.328 4.120 0.000 0.000 0.302 430 V C 0.154 176.382 176.094 0.225 0.000 1.038 430 V CA -0.876 61.584 62.300 0.267 0.000 0.887 430 V CB 1.874 33.795 31.823 0.164 0.000 0.991 430 V HN 0.677 nan 8.190 nan 0.000 0.434 431 W N 5.684 126.999 121.300 0.025 0.000 2.397 431 W HA 0.088 4.748 4.660 0.000 0.000 0.327 431 W C -0.096 176.361 176.519 -0.103 0.000 1.421 431 W CA 0.284 57.497 57.345 -0.219 0.000 1.288 431 W CB 0.516 29.756 29.460 -0.367 0.000 1.312 431 W HN 0.689 nan 8.180 nan 0.000 0.559 432 N N 4.451 122.736 118.700 -0.691 0.000 2.424 432 N HA 0.001 4.741 4.740 0.000 0.000 0.271 432 N C 0.195 175.372 175.510 -0.555 0.000 0.985 432 N CA -0.044 52.749 53.050 -0.428 0.000 0.921 432 N CB 1.226 39.524 38.487 -0.315 0.000 1.149 432 N HN 0.412 nan 8.380 nan 0.000 0.492 433 D N 2.175 122.476 120.400 -0.165 0.000 2.269 433 D HA -0.061 4.580 4.640 0.000 0.000 0.208 433 D C 0.509 176.773 176.300 -0.060 0.000 0.963 433 D CA 1.032 55.030 54.000 -0.003 0.000 0.864 433 D CB 0.467 41.331 40.800 0.107 0.000 0.936 433 D HN 0.557 nan 8.370 nan 0.000 0.505 434 D N -1.604 118.735 120.400 -0.102 0.000 2.162 434 D HA -0.060 4.580 4.640 0.000 0.000 0.203 434 D C 2.026 178.255 176.300 -0.117 0.000 0.967 434 D CA 1.396 55.347 54.000 -0.082 0.000 0.840 434 D CB -0.070 40.691 40.800 -0.066 0.000 0.972 434 D HN 0.297 nan 8.370 nan 0.000 0.482 435 T N -3.130 111.304 114.554 -0.200 0.000 3.057 435 T HA -0.006 4.344 4.350 0.000 0.000 0.254 435 T C 0.605 175.134 174.700 -0.285 0.000 1.094 435 T CA -0.067 61.903 62.100 -0.216 0.000 1.088 435 T CB 0.241 68.968 68.868 -0.237 0.000 0.934 435 T HN -0.140 nan 8.240 nan 0.000 0.497 436 Q N 1.294 120.839 119.800 -0.425 0.000 2.464 436 Q HA -0.143 4.197 4.340 0.000 0.000 0.304 436 Q C -0.231 175.265 176.000 -0.839 0.000 1.401 436 Q CA 1.096 56.625 55.803 -0.457 0.000 0.806 436 Q CB -2.373 26.338 28.738 -0.046 0.000 1.134 436 Q HN 1.004 nan 8.270 nan 0.000 0.411 437 S N -2.361 112.479 115.700 -1.433 0.000 2.595 437 S HA 0.636 5.106 4.470 0.000 0.000 0.270 437 S C -0.866 173.217 174.600 -0.861 0.000 1.145 437 S CA -1.047 56.572 58.200 -0.967 0.000 0.825 437 S CB 0.997 63.995 63.200 -0.336 0.000 1.107 437 S HN 0.143 nan 8.310 nan 0.000 0.461 438 Y N 0.427 120.597 120.300 -0.217 0.000 2.335 438 Y HA 0.597 5.147 4.550 0.000 0.000 0.331 438 Y C 0.672 176.534 175.900 -0.064 0.000 1.094 438 Y CA -0.006 58.081 58.100 -0.021 0.000 1.253 438 Y CB 1.142 39.694 38.460 0.153 0.000 1.203 438 Y HN 0.688 nan 8.280 nan 0.000 0.508 439 V N 5.303 125.266 119.914 0.081 0.000 3.046 439 V HA 0.680 4.800 4.120 0.000 0.000 0.316 439 V C -1.146 174.999 176.094 0.085 0.000 1.104 439 V CA -0.989 61.329 62.300 0.029 0.000 1.006 439 V CB 2.158 33.949 31.823 -0.054 0.000 1.058 439 V HN 0.701 nan 8.190 nan 0.000 0.440 440 L N 2.703 123.966 121.223 0.067 0.000 2.309 440 L HA 0.602 4.943 4.340 0.000 0.000 0.261 440 L C -0.467 176.491 176.870 0.148 0.000 1.021 440 L CA -0.679 54.253 54.840 0.153 0.000 0.823 440 L CB 2.383 44.612 42.059 0.284 0.000 1.366 440 L HN 0.631 nan 8.230 nan 0.000 0.423 441 N N 1.460 120.287 118.700 0.211 0.000 2.558 441 N HA 0.391 5.131 4.740 0.000 0.000 0.242 441 N C -1.420 174.257 175.510 0.279 0.000 0.979 441 N CA -0.308 52.852 53.050 0.183 0.000 0.931 441 N CB 0.860 39.406 38.487 0.098 0.000 1.122 441 N HN 0.333 nan 8.380 nan 0.000 0.508 442 F N 2.594 122.503 119.950 -0.067 0.000 2.368 442 F HA 0.178 4.706 4.527 0.000 0.000 0.362 442 F C 0.640 176.398 175.800 -0.069 0.000 1.137 442 F CA -0.804 57.112 58.000 -0.141 0.000 1.161 442 F CB 0.303 39.254 39.000 -0.081 0.000 1.265 442 F HN 0.468 nan 8.300 nan 0.000 0.530 443 H N 2.373 121.510 119.070 0.112 0.000 2.626 443 H HA -0.195 4.361 4.556 0.000 0.000 0.317 443 H C 1.358 176.726 175.328 0.065 0.000 1.140 443 H CA 0.793 56.878 56.048 0.063 0.000 1.134 443 H CB -1.345 28.447 29.762 0.049 0.000 1.486 443 H HN 1.061 nan 8.280 nan 0.000 0.417 444 G N -0.342 108.541 108.800 0.137 0.000 2.205 444 G HA2 -0.371 3.589 3.960 0.000 0.000 0.261 444 G HA3 -0.371 3.589 3.960 0.000 0.000 0.261 444 G C 0.459 175.407 174.900 0.079 0.000 0.980 444 G CA 0.570 45.728 45.100 0.096 0.000 0.632 444 G HN 0.684 nan 8.290 nan 0.000 0.533 445 R N 0.657 121.216 120.500 0.099 0.000 2.229 445 R HA 0.583 4.923 4.340 0.000 0.000 0.328 445 R C 0.440 176.748 176.300 0.012 0.000 1.009 445 R CA -0.452 55.679 56.100 0.051 0.000 0.864 445 R CB 1.094 31.426 30.300 0.053 0.000 1.085 445 R HN 0.167 nan 8.270 nan 0.000 0.453 446 V N 5.027 124.930 119.914 -0.019 0.000 2.540 446 V HA 0.109 4.229 4.120 0.000 0.000 0.297 446 V C -0.098 175.930 176.094 -0.110 0.000 1.024 446 V CA 0.683 62.954 62.300 -0.049 0.000 1.105 446 V CB 0.968 32.758 31.823 -0.056 0.000 0.938 446 V HN 0.860 nan 8.190 nan 0.000 0.482 447 T N 5.486 119.946 114.554 -0.157 0.000 2.881 447 T HA 0.292 4.642 4.350 0.000 0.000 0.291 447 T C -0.340 174.242 174.700 -0.198 0.000 0.990 447 T CA -0.454 61.474 62.100 -0.286 0.000 0.976 447 T CB 1.405 69.855 68.868 -0.698 0.000 0.970 447 T HN 0.751 nan 8.240 nan 0.000 0.438 448 Q N 2.402 122.110 119.800 -0.155 0.000 2.274 448 Q HA 0.476 4.816 4.340 0.000 0.000 0.280 448 Q C -0.058 175.918 176.000 -0.040 0.000 1.047 448 Q CA -0.444 55.312 55.803 -0.077 0.000 0.907 448 Q CB 0.416 29.120 28.738 -0.057 0.000 1.171 448 Q HN 0.825 nan 8.270 nan 0.000 0.381 449 A N 3.780 126.624 122.820 0.040 0.000 2.401 449 A HA 0.575 4.895 4.320 0.000 0.000 0.259 449 A C -0.558 177.097 177.584 0.118 0.000 1.103 449 A CA -0.023 52.075 52.037 0.101 0.000 0.789 449 A CB 0.769 19.856 19.000 0.145 0.000 1.035 449 A HN 0.786 nan 8.150 nan 0.000 0.491 450 S N 0.042 115.836 115.700 0.158 0.000 2.655 450 S HA 0.225 4.695 4.470 0.000 0.000 0.266 450 S C 0.571 175.317 174.600 0.244 0.000 1.149 450 S CA 0.131 58.429 58.200 0.164 0.000 0.818 450 S CB 0.998 64.283 63.200 0.141 0.000 1.130 450 S HN 1.319 nan 8.310 nan 0.000 0.476 451 V N 1.284 121.321 119.914 0.205 0.000 3.078 451 V HA 0.085 4.205 4.120 0.000 0.000 0.265 451 V C 1.264 177.609 176.094 0.417 0.000 1.122 451 V CA 1.780 64.219 62.300 0.231 0.000 1.141 451 V CB -0.474 31.377 31.823 0.047 0.000 0.735 451 V HN 0.714 nan 8.190 nan 0.000 0.498 452 K N 0.460 121.083 120.400 0.372 0.000 2.387 452 K HA 0.242 4.563 4.320 0.000 0.000 0.198 452 K C -0.353 176.438 176.600 0.318 0.000 1.022 452 K CA 0.019 56.565 56.287 0.431 0.000 1.128 452 K CB 0.094 32.827 32.500 0.388 0.000 0.853 452 K HN 0.530 nan 8.250 nan 0.000 0.523 453 N N 0.448 119.342 118.700 0.325 0.000 2.629 453 N HA 0.199 4.939 4.740 0.000 0.000 0.277 453 N C -1.626 174.129 175.510 0.407 0.000 1.188 453 N CA -0.641 52.526 53.050 0.196 0.000 0.835 453 N CB 0.985 39.450 38.487 -0.036 0.000 1.420 453 N HN -0.034 nan 8.380 nan 0.000 0.542 454 F N -0.808 119.424 119.950 0.470 0.000 2.686 454 F HA 0.609 5.136 4.527 0.000 0.000 0.311 454 F C -1.624 174.298 175.800 0.203 0.000 1.128 454 F CA -0.919 57.270 58.000 0.315 0.000 0.946 454 F CB 1.410 40.510 39.000 0.168 0.000 1.336 454 F HN 0.073 nan 8.300 nan 0.000 0.457 455 Q N 1.875 121.909 119.800 0.390 0.000 2.375 455 Q HA 0.637 4.977 4.340 0.000 0.000 0.271 455 Q C -1.472 174.618 176.000 0.150 0.000 1.074 455 Q CA -1.074 54.795 55.803 0.110 0.000 0.808 455 Q CB 3.153 31.853 28.738 -0.064 0.000 1.327 455 Q HN 0.504 nan 8.270 nan 0.000 0.441 456 I N 3.981 124.581 120.570 0.050 0.000 2.412 456 I HA 0.548 4.718 4.170 0.000 0.000 0.296 456 I C 0.067 176.097 176.117 -0.145 0.000 0.987 456 I CA -0.557 60.718 61.300 -0.042 0.000 1.180 456 I CB 0.971 38.936 38.000 -0.059 0.000 1.340 456 I HN 0.670 nan 8.210 nan 0.000 0.455 457 I N 2.222 122.703 120.570 -0.148 0.000 3.279 457 I HA 0.514 4.684 4.170 0.000 0.000 0.315 457 I C -0.934 175.090 176.117 -0.156 0.000 1.225 457 I CA -0.946 60.235 61.300 -0.198 0.000 0.947 457 I CB 2.522 40.479 38.000 -0.072 0.000 1.293 457 I HN 0.310 nan 8.210 nan 0.000 0.468 458 H N 1.760 120.876 119.070 0.078 0.000 2.562 458 H HA 0.234 4.790 4.556 0.000 0.000 0.314 458 H C 1.021 176.386 175.328 0.062 0.000 1.079 458 H CA 0.077 56.168 56.048 0.072 0.000 1.349 458 H CB 1.857 31.684 29.762 0.108 0.000 1.432 458 H HN 0.978 nan 8.280 nan 0.000 0.479 459 G N 3.101 111.995 108.800 0.156 0.000 2.517 459 G HA2 -0.318 3.642 3.960 0.000 0.000 0.222 459 G HA3 -0.318 3.642 3.960 0.000 0.000 0.222 459 G C 1.270 176.235 174.900 0.110 0.000 1.109 459 G CA 0.441 45.606 45.100 0.109 0.000 0.746 459 G HN 0.522 nan 8.290 nan 0.000 0.576 460 N N 0.317 119.093 118.700 0.126 0.000 2.461 460 N HA 0.027 4.767 4.740 0.000 0.000 0.188 460 N C -0.259 175.314 175.510 0.106 0.000 1.134 460 N CA 0.610 53.716 53.050 0.093 0.000 0.878 460 N CB 0.492 39.015 38.487 0.060 0.000 0.972 460 N HN 0.282 nan 8.380 nan 0.000 0.456 461 D N -0.894 119.599 120.400 0.155 0.000 2.934 461 D HA 0.218 4.858 4.640 0.000 0.000 0.249 461 D C -2.252 174.150 176.300 0.169 0.000 1.293 461 D CA -1.455 52.641 54.000 0.159 0.000 0.812 461 D CB 0.905 41.817 40.800 0.188 0.000 1.439 461 D HN -0.152 nan 8.370 nan 0.000 0.555 462 P HA -0.078 nan 4.420 nan 0.000 0.220 462 P C 0.713 178.058 177.300 0.075 0.000 1.144 462 P CA 0.856 64.007 63.100 0.084 0.000 0.800 462 P CB 0.410 32.154 31.700 0.073 0.000 0.772 463 D N -2.599 117.862 120.400 0.102 0.000 2.234 463 D HA -0.095 4.545 4.640 0.000 0.000 0.205 463 D C 0.405 176.780 176.300 0.125 0.000 0.962 463 D CA 0.667 54.724 54.000 0.095 0.000 0.855 463 D CB -0.495 40.364 40.800 0.098 0.000 0.951 463 D HN 0.218 nan 8.370 nan 0.000 0.500 464 Y N 1.716 122.034 120.300 0.030 0.000 2.504 464 Y HA 0.286 4.836 4.550 0.000 0.000 0.351 464 Y C -0.069 175.812 175.900 -0.033 0.000 0.988 464 Y CA -0.817 57.299 58.100 0.027 0.000 1.239 464 Y CB -0.101 38.416 38.460 0.096 0.000 1.128 464 Y HN -0.208 nan 8.280 nan 0.000 0.525 465 I N 8.019 128.320 120.570 -0.447 0.000 2.294 465 I HA 0.020 4.190 4.170 0.000 0.000 0.295 465 I C 0.874 176.616 176.117 -0.626 0.000 1.098 465 I CA -0.238 60.797 61.300 -0.442 0.000 1.277 465 I CB 0.682 38.486 38.000 -0.327 0.000 1.434 465 I HN 0.553 nan 8.210 nan 0.000 0.498 466 V N 5.735 125.304 119.914 -0.575 0.000 2.358 466 V HA -0.128 3.993 4.120 0.000 0.000 0.246 466 V C 0.744 176.709 176.094 -0.215 0.000 1.047 466 V CA 1.531 63.571 62.300 -0.434 0.000 1.035 466 V CB -0.333 31.282 31.823 -0.347 0.000 0.658 466 V HN 0.761 nan 8.190 nan 0.000 0.452 467 M N -0.264 119.230 119.600 -0.176 0.000 2.433 467 M HA 0.472 4.952 4.480 0.000 0.000 0.290 467 M C -1.388 174.831 176.300 -0.135 0.000 1.173 467 M CA -0.413 54.839 55.300 -0.081 0.000 0.905 467 M CB 2.443 35.033 32.600 -0.015 0.000 1.692 467 M HN 0.149 nan 8.290 nan 0.000 0.462 468 Q N 3.676 123.379 119.800 -0.161 0.000 2.290 468 Q HA 0.492 4.832 4.340 0.000 0.000 0.269 468 Q C -2.344 173.539 176.000 -0.196 0.000 1.016 468 Q CA -0.507 55.093 55.803 -0.339 0.000 0.754 468 Q CB 1.859 30.283 28.738 -0.523 0.000 1.247 468 Q HN 0.705 nan 8.270 nan 0.000 0.451 469 F N 2.604 122.268 119.950 -0.477 0.000 2.493 469 F HA 0.844 5.372 4.527 0.000 0.000 0.329 469 F C -0.474 175.292 175.800 -0.057 0.000 1.126 469 F CA -0.342 57.417 58.000 -0.401 0.000 0.937 469 F CB 1.906 40.314 39.000 -0.986 0.000 1.146 469 F HN 0.523 nan 8.300 nan 0.000 0.442 470 G N 5.055 113.634 108.800 -0.368 0.000 2.733 470 G HA2 0.411 4.371 3.960 0.000 0.000 0.297 470 G HA3 0.411 4.371 3.960 0.000 0.000 0.297 470 G C -2.009 172.750 174.900 -0.235 0.000 1.422 470 G CA -1.158 43.856 45.100 -0.142 0.000 0.942 470 G HN 0.778 nan 8.290 nan 0.000 0.510 471 R N 0.433 120.845 120.500 -0.147 0.000 2.265 471 R HA 0.422 4.762 4.340 0.000 0.000 0.314 471 R C 1.035 177.181 176.300 -0.257 0.000 1.053 471 R CA -0.172 55.766 56.100 -0.271 0.000 0.931 471 R CB 1.230 31.420 30.300 -0.183 0.000 1.024 471 R HN 0.528 nan 8.270 nan 0.000 0.457 472 V N 0.668 120.399 119.914 -0.305 0.000 3.635 472 V HA 0.549 4.669 4.120 0.000 0.000 0.266 472 V C 0.264 176.243 176.094 -0.192 0.000 1.316 472 V CA 0.643 62.832 62.300 -0.186 0.000 1.060 472 V CB 0.229 31.982 31.823 -0.116 0.000 0.820 472 V HN 0.700 nan 8.190 nan 0.000 0.447 473 A N -0.018 122.631 122.820 -0.285 0.000 2.564 473 A HA 0.674 4.995 4.320 0.000 0.000 0.291 473 A C 0.535 177.947 177.584 -0.287 0.000 1.102 473 A CA 0.337 52.243 52.037 -0.218 0.000 0.660 473 A CB 1.103 20.013 19.000 -0.149 0.000 1.283 473 A HN 0.055 nan 8.150 nan 0.000 0.430 474 E N 0.582 120.684 120.200 -0.163 0.000 2.068 474 E HA -0.219 4.131 4.350 0.000 0.000 0.207 474 E C 0.363 176.888 176.600 -0.125 0.000 1.032 474 E CA 2.653 58.986 56.400 -0.112 0.000 0.839 474 E CB 0.015 29.690 29.700 -0.043 0.000 0.758 474 E HN 0.580 nan 8.360 nan 0.000 0.457 475 D N -0.523 119.821 120.400 -0.092 0.000 2.593 475 D HA 0.159 4.799 4.640 0.000 0.000 0.241 475 D C -0.892 175.439 176.300 0.051 0.000 1.257 475 D CA -0.043 53.984 54.000 0.045 0.000 0.828 475 D CB 1.074 41.925 40.800 0.085 0.000 1.049 475 D HN -0.051 nan 8.370 nan 0.000 0.490 476 V N 1.176 120.917 119.914 -0.288 0.000 2.638 476 V HA 0.481 4.601 4.120 0.000 0.000 0.306 476 V C -0.878 174.939 176.094 -0.462 0.000 1.052 476 V CA -0.742 61.478 62.300 -0.134 0.000 0.885 476 V CB 1.715 33.493 31.823 -0.075 0.000 0.999 476 V HN -0.077 nan 8.190 nan 0.000 0.424 477 F N 1.177 121.180 119.950 0.087 0.000 2.578 477 F HA 0.678 5.205 4.527 0.000 0.000 0.311 477 F C 0.495 176.272 175.800 -0.038 0.000 1.094 477 F CA -0.836 57.119 58.000 -0.075 0.000 0.923 477 F CB 2.165 41.035 39.000 -0.218 0.000 1.230 477 F HN 0.512 nan 8.300 nan 0.000 0.450 478 T N 0.439 115.023 114.554 0.050 0.000 2.909 478 T HA 0.674 5.025 4.350 0.000 0.000 0.286 478 T C -0.489 174.272 174.700 0.102 0.000 1.002 478 T CA -0.645 61.507 62.100 0.087 0.000 1.074 478 T CB 1.551 70.460 68.868 0.068 0.000 0.984 478 T HN 0.762 nan 8.240 nan 0.000 0.495 479 M N 2.821 122.534 119.600 0.190 0.000 2.183 479 M HA 0.344 4.824 4.480 0.000 0.000 0.277 479 M C -2.200 174.220 176.300 0.201 0.000 0.995 479 M CA -0.556 54.897 55.300 0.255 0.000 0.969 479 M CB 1.567 34.399 32.600 0.388 0.000 1.659 479 M HN 0.659 nan 8.290 nan 0.000 0.462 480 D N 5.123 125.600 120.400 0.128 0.000 2.350 480 D HA 0.573 5.213 4.640 0.000 0.000 0.245 480 D C -1.480 174.883 176.300 0.105 0.000 1.036 480 D CA 0.243 54.286 54.000 0.073 0.000 0.848 480 D CB 1.662 42.468 40.800 0.009 0.000 1.307 480 D HN 0.600 nan 8.370 nan 0.000 0.469 481 Y N -0.905 119.384 120.300 -0.019 0.000 2.581 481 Y HA 0.637 5.187 4.550 0.000 0.000 0.345 481 Y C -0.960 174.918 175.900 -0.037 0.000 1.036 481 Y CA -0.989 57.080 58.100 -0.052 0.000 1.042 481 Y CB 1.594 40.028 38.460 -0.043 0.000 1.289 481 Y HN 0.066 nan 8.280 nan 0.000 0.471 482 N N 0.017 118.763 118.700 0.076 0.000 2.629 482 N HA 0.191 4.932 4.740 0.000 0.000 0.279 482 N C -1.748 173.905 175.510 0.238 0.000 1.344 482 N CA -0.936 52.166 53.050 0.086 0.000 0.789 482 N CB 1.661 40.143 38.487 -0.008 0.000 1.508 482 N HN 0.849 nan 8.380 nan 0.000 0.516 483 Y N 2.901 123.326 120.300 0.209 0.000 2.805 483 Y HA 0.014 4.565 4.550 0.000 0.000 0.337 483 Y C -1.139 174.941 175.900 0.301 0.000 1.252 483 Y CA -0.133 58.101 58.100 0.224 0.000 1.515 483 Y CB 0.688 39.267 38.460 0.198 0.000 1.305 483 Y HN 0.401 nan 8.280 nan 0.000 0.600 484 P HA 0.040 nan 4.420 nan 0.000 0.257 484 P C -0.479 176.597 177.300 -0.373 0.000 1.281 484 P CA 0.493 63.049 63.100 -0.907 0.000 0.826 484 P CB 0.151 31.389 31.700 -0.770 0.000 1.237 485 L N 0.851 121.999 121.223 -0.126 0.000 2.452 485 L HA 0.185 4.525 4.340 0.000 0.000 0.267 485 L C 1.333 178.151 176.870 -0.087 0.000 1.188 485 L CA -0.541 54.233 54.840 -0.111 0.000 0.821 485 L CB 0.226 42.227 42.059 -0.097 0.000 1.102 485 L HN 0.124 nan 8.230 nan 0.000 0.470 486 C N -0.161 118.984 119.300 -0.259 0.000 2.630 486 C HA 0.755 5.216 4.460 0.000 0.000 0.346 486 C C 1.528 176.099 174.990 -0.697 0.000 1.245 486 C CA -0.317 58.511 59.018 -0.317 0.000 1.804 486 C CB 1.000 28.611 27.740 -0.216 0.000 2.279 486 C HN 0.958 nan 8.230 nan 0.000 0.498 487 A N 0.424 122.831 122.820 -0.689 0.000 1.908 487 A HA -0.099 4.221 4.320 0.000 0.000 0.218 487 A C 1.954 179.356 177.584 -0.304 0.000 1.181 487 A CA 2.073 53.738 52.037 -0.620 0.000 0.627 487 A CB -0.786 18.117 19.000 -0.160 0.000 0.818 487 A HN 1.184 nan 8.150 nan 0.000 0.445 488 L N -0.135 120.977 121.223 -0.185 0.000 2.046 488 L HA -0.205 4.135 4.340 0.000 0.000 0.208 488 L C 2.421 179.230 176.870 -0.101 0.000 1.077 488 L CA 2.355 57.161 54.840 -0.057 0.000 0.747 488 L CB -0.908 41.130 42.059 -0.035 0.000 0.896 488 L HN 0.526 nan 8.230 nan 0.000 0.432 489 Q N -0.795 118.890 119.800 -0.191 0.000 2.020 489 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 489 Q C 2.278 178.137 176.000 -0.236 0.000 0.982 489 Q CA 1.769 57.446 55.803 -0.211 0.000 0.838 489 Q CB -0.396 28.209 28.738 -0.222 0.000 0.899 489 Q HN 0.681 nan 8.270 nan 0.000 0.423 490 A N 0.661 123.302 122.820 -0.298 0.000 1.883 490 A HA -0.216 4.104 4.320 0.000 0.000 0.217 490 A C 1.895 179.395 177.584 -0.140 0.000 1.186 490 A CA 1.325 53.212 52.037 -0.249 0.000 0.624 490 A CB -0.872 17.911 19.000 -0.362 0.000 0.822 490 A HN 0.440 nan 8.150 nan 0.000 0.444 491 F N 1.090 120.879 119.950 -0.268 0.000 2.126 491 F HA -0.124 4.403 4.527 0.000 0.000 0.299 491 F C 2.561 178.187 175.800 -0.291 0.000 1.096 491 F CA 0.930 58.802 58.000 -0.214 0.000 1.255 491 F CB -0.801 38.115 39.000 -0.139 0.000 0.997 491 F HN 0.255 nan 8.300 nan 0.000 0.479 492 A N 0.487 123.131 122.820 -0.294 0.000 1.902 492 A HA -0.154 4.166 4.320 0.000 0.000 0.217 492 A C 2.372 179.642 177.584 -0.523 0.000 1.181 492 A CA 1.899 53.668 52.037 -0.446 0.000 0.623 492 A CB -1.200 17.629 19.000 -0.285 0.000 0.818 492 A HN 0.461 nan 8.150 nan 0.000 0.443 493 I N -0.223 120.089 120.570 -0.430 0.000 2.226 493 I HA -0.302 3.868 4.170 0.000 0.000 0.245 493 I C 2.978 178.742 176.117 -0.589 0.000 1.100 493 I CA 1.113 62.137 61.300 -0.460 0.000 1.374 493 I CB -0.334 37.466 38.000 -0.333 0.000 1.057 493 I HN 0.363 nan 8.210 nan 0.000 0.413 494 A N 0.914 123.345 122.820 -0.649 0.000 1.877 494 A HA -0.162 4.158 4.320 0.000 0.000 0.216 494 A C 2.297 179.129 177.584 -1.253 0.000 1.186 494 A CA 1.407 52.807 52.037 -1.061 0.000 0.620 494 A CB -0.912 17.528 19.000 -0.932 0.000 0.822 494 A HN 0.387 nan 8.150 nan 0.000 0.443 495 L N 0.590 121.186 121.223 -1.046 0.000 2.079 495 L HA -0.212 4.128 4.340 0.000 0.000 0.210 495 L C 3.015 179.278 176.870 -1.012 0.000 1.081 495 L CA 1.595 55.800 54.840 -1.058 0.000 0.752 495 L CB -0.595 40.728 42.059 -1.226 0.000 0.896 495 L HN 0.652 nan 8.230 nan 0.000 0.433 496 S N -0.499 114.606 115.700 -0.992 0.000 2.399 496 S HA -0.201 4.270 4.470 0.000 0.000 0.231 496 S C 2.179 176.225 174.600 -0.923 0.000 1.022 496 S CA 1.286 58.760 58.200 -1.210 0.000 0.983 496 S CB -0.579 61.810 63.200 -1.352 0.000 0.803 496 S HN 0.563 nan 8.310 nan 0.000 0.480 497 S N 1.092 116.333 115.700 -0.766 0.000 2.402 497 S HA 0.022 4.493 4.470 0.000 0.000 0.229 497 S C 1.599 175.936 174.600 -0.438 0.000 1.021 497 S CA 0.720 58.566 58.200 -0.591 0.000 0.974 497 S CB -1.150 61.775 63.200 -0.458 0.000 0.800 497 S HN 0.635 nan 8.310 nan 0.000 0.484 498 F N 1.837 121.577 119.950 -0.350 0.000 2.259 498 F HA 0.072 4.599 4.527 0.000 0.000 0.298 498 F C 2.562 178.330 175.800 -0.054 0.000 1.088 498 F CA 0.883 58.774 58.000 -0.181 0.000 1.358 498 F CB -0.050 38.788 39.000 -0.270 0.000 1.040 498 F HN 0.299 nan 8.300 nan 0.000 0.505 499 D N 0.534 120.984 120.400 0.083 0.000 2.349 499 D HA -0.012 4.629 4.640 0.000 0.000 0.214 499 D C 0.584 177.022 176.300 0.229 0.000 1.063 499 D CA 0.122 54.269 54.000 0.245 0.000 0.847 499 D CB 0.255 41.333 40.800 0.463 0.000 0.933 499 D HN 0.211 nan 8.370 nan 0.000 0.513 500 S N -0.009 115.669 115.700 -0.036 0.000 2.593 500 S HA 0.049 4.519 4.470 0.000 0.000 0.269 500 S C 1.288 175.841 174.600 -0.078 0.000 1.334 500 S CA -0.555 57.559 58.200 -0.143 0.000 1.015 500 S CB 2.204 64.874 63.200 -0.883 0.000 0.912 500 S HN 0.103 nan 8.310 nan 0.000 0.541 501 K N 0.428 120.786 120.400 -0.070 0.000 2.113 501 K HA -0.133 4.187 4.320 0.000 0.000 0.208 501 K C 0.826 177.399 176.600 -0.044 0.000 1.047 501 K CA 1.082 57.352 56.287 -0.029 0.000 0.928 501 K CB -0.322 32.169 32.500 -0.014 0.000 0.716 501 K HN 0.580 nan 8.250 nan 0.000 0.446 502 L N 0.117 121.274 121.223 -0.111 0.000 2.636 502 L HA 0.123 4.463 4.340 0.000 0.000 0.163 502 L C 0.830 177.681 176.870 -0.031 0.000 1.052 502 L CA 1.012 55.811 54.840 -0.068 0.000 1.170 502 L CB -1.520 40.478 42.059 -0.102 0.000 1.864 502 L HN 0.403 nan 8.230 nan 0.000 0.472 503 A N -0.935 121.888 122.820 0.006 0.000 2.237 503 A HA -0.165 4.155 4.320 0.000 0.000 0.281 503 A C 0.058 177.690 177.584 0.081 0.000 1.414 503 A CA 0.427 52.505 52.037 0.068 0.000 0.733 503 A CB -2.013 17.033 19.000 0.076 0.000 1.168 503 A HN 0.546 nan 8.150 nan 0.000 0.347 504 C N 2.159 121.504 119.300 0.076 0.000 3.362 504 C HA 0.702 5.162 4.460 0.000 0.000 0.276 504 C C -0.072 174.960 174.990 0.070 0.000 1.102 504 C CA 0.257 59.317 59.018 0.070 0.000 1.361 504 C CB -0.105 27.667 27.740 0.053 0.000 1.822 504 C HN 1.117 nan 8.230 nan 0.000 0.538 505 E N 0.000 120.248 120.200 0.080 0.000 2.725 505 E HA 0.000 4.350 4.350 0.000 0.000 0.291 505 E CA 0.000 56.443 56.400 0.071 0.000 0.976 505 E CB 0.000 29.742 29.700 0.071 0.000 0.812 505 E HN 0.000 nan 8.360 nan 0.000 0.440