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 3lq6_1_B DATA FIRST_RESID 228 DATA SEQUENCE RMVDLPVIQP RLCTHARWPA PVYGLLVDPS LPSNPQWQNG RVHVDGTLLG DATA SEQUENCE TTPISGSWVS CFAAEAAYEF QSGTGEVATF TLIEQDGSAY VPGDRAAPLG DATA SEQUENCE YPDFSGQLEI EVQTETTKTG DKLKVTTFEM ILGPTTNADQ APYQGRVFAS DATA SEQUENCE VTAAASLDLV DGRVRAVPRS IYGFQDTIPE YNDGLLVPLA PPIGPFLPGE DATA SEQUENCE VLLRFRTYMR QIDTADAAAE AIDCALPQEF VSWFASNAFT VQSEALLLRY DATA SEQUENCE RNTLTGQLLF ECKLYNEGYI ALSYSGSGPL TFPTDGIFEV VSWVPRLYQL DATA SEQUENCE ASVGSLATGR MLK 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 228 R HA 0.000 nan 4.340 nan 0.000 0.208 228 R C 0.000 176.437 176.300 0.229 0.000 0.893 228 R CA 0.000 56.255 56.100 0.258 0.000 0.921 228 R CB 0.000 30.388 30.300 0.146 0.000 0.687 229 M N 0.773 120.452 119.600 0.131 0.000 2.212 229 M HA -0.165 4.367 4.480 0.086 0.000 0.193 229 M C -1.340 174.875 176.300 -0.140 0.000 0.493 229 M CA 0.403 55.728 55.300 0.041 0.000 0.427 229 M CB -1.096 31.534 32.600 0.051 0.000 1.120 229 M HN 0.264 nan 8.290 nan 0.000 0.929 230 V N 3.033 122.736 119.914 -0.350 0.000 2.644 230 V HA 0.043 4.215 4.120 0.086 0.000 0.303 230 V C 0.733 176.517 176.094 -0.518 0.000 1.058 230 V CA 0.995 62.725 62.300 -0.951 0.000 1.228 230 V CB -0.470 30.884 31.823 -0.782 0.000 0.861 230 V HN 0.819 nan 8.190 nan 0.000 0.484 231 D N 4.716 124.917 120.400 -0.332 0.000 2.533 231 D HA 0.711 5.402 4.640 0.086 0.000 0.247 231 D C -0.730 175.569 176.300 -0.002 0.000 1.056 231 D CA -0.928 53.016 54.000 -0.093 0.000 1.054 231 D CB 1.769 42.579 40.800 0.016 0.000 1.400 231 D HN 0.311 nan 8.370 nan 0.000 0.533 232 L N -0.339 120.738 121.223 -0.244 0.000 2.354 232 L HA 0.493 4.885 4.340 0.086 0.000 0.269 232 L C -2.275 174.140 176.870 -0.758 0.000 1.005 232 L CA -2.070 52.376 54.840 -0.657 0.000 0.819 232 L CB 2.286 43.991 42.059 -0.590 0.000 1.311 232 L HN 0.289 nan 8.230 nan 0.000 0.423 233 P HA -0.010 nan 4.420 nan 0.000 0.266 233 P C -0.236 176.915 177.300 -0.248 0.000 1.195 233 P CA -0.183 62.478 63.100 -0.732 0.000 0.768 233 P CB 0.632 31.897 31.700 -0.726 0.000 0.838 234 V N 1.262 121.081 119.914 -0.159 0.000 2.008 234 V HA 0.355 4.527 4.120 0.086 0.000 0.262 234 V C 0.137 176.221 176.094 -0.015 0.000 1.580 234 V CA -0.105 62.159 62.300 -0.060 0.000 1.515 234 V CB -1.385 30.396 31.823 -0.070 0.000 1.474 234 V HN 0.259 nan 8.190 nan 0.000 0.504 235 I N 2.544 123.143 120.570 0.049 0.000 2.389 235 I HA 0.406 4.628 4.170 0.086 0.000 0.288 235 I C 0.367 176.532 176.117 0.080 0.000 0.999 235 I CA -0.504 60.820 61.300 0.040 0.000 1.129 235 I CB 1.897 39.909 38.000 0.020 0.000 1.288 235 I HN 0.455 nan 8.210 nan 0.000 0.444 236 Q N 6.899 126.729 119.800 0.050 0.000 2.392 236 Q HA 0.093 4.485 4.340 0.086 0.000 0.262 236 Q C -1.622 174.445 176.000 0.111 0.000 1.003 236 Q CA -1.286 54.567 55.803 0.084 0.000 0.888 236 Q CB 0.569 29.328 28.738 0.035 0.000 1.260 236 Q HN 0.354 nan 8.270 nan 0.000 0.435 237 P HA -0.242 nan 4.420 nan 0.000 0.216 237 P C 0.665 178.037 177.300 0.120 0.000 1.150 237 P CA 1.496 64.736 63.100 0.234 0.000 0.843 237 P CB 0.083 32.025 31.700 0.403 0.000 0.787 238 R N -0.287 120.273 120.500 0.101 0.000 2.316 238 R HA 0.024 4.416 4.340 0.086 0.000 0.202 238 R C 1.381 177.674 176.300 -0.012 0.000 1.029 238 R CA 0.951 57.077 56.100 0.043 0.000 1.018 238 R CB -1.016 29.322 30.300 0.064 0.000 0.888 238 R HN 0.242 nan 8.270 nan 0.000 0.471 239 L N 0.245 121.465 121.223 -0.006 0.000 2.640 239 L HA 0.246 4.638 4.340 0.086 0.000 0.230 239 L C 0.317 177.156 176.870 -0.051 0.000 1.123 239 L CA -0.595 54.229 54.840 -0.027 0.000 0.900 239 L CB 0.472 42.522 42.059 -0.014 0.000 1.146 239 L HN 0.172 nan 8.230 nan 0.000 0.484 240 C N -0.238 119.021 119.300 -0.068 0.000 2.325 240 C HA 0.468 4.980 4.460 0.086 0.000 0.370 240 C C 0.954 175.888 174.990 -0.093 0.000 1.217 240 C CA -0.344 58.609 59.018 -0.108 0.000 2.254 240 C CB 1.587 29.214 27.740 -0.189 0.000 2.282 240 C HN 0.222 nan 8.230 nan 0.000 0.564 241 T N 0.934 115.435 114.554 -0.088 0.000 2.829 241 T HA 0.229 4.631 4.350 0.086 0.000 0.282 241 T C -0.138 174.546 174.700 -0.026 0.000 0.990 241 T CA 0.017 62.094 62.100 -0.040 0.000 1.028 241 T CB 0.381 69.232 68.868 -0.028 0.000 0.951 241 T HN 0.653 nan 8.240 nan 0.000 0.460 242 H N 1.481 120.521 119.070 -0.049 0.000 2.679 242 H HA 0.333 4.943 4.556 0.091 0.000 0.369 242 H C 0.635 175.959 175.328 -0.007 0.000 1.178 242 H CA -0.023 56.009 56.048 -0.025 0.000 1.419 242 H CB 1.015 30.795 29.762 0.030 0.000 1.458 242 H HN 0.756 nan 8.280 nan 0.000 0.605 243 A N 4.138 126.846 122.820 -0.187 0.000 2.390 243 A HA 0.130 4.502 4.320 0.086 0.000 0.232 243 A C 1.813 179.474 177.584 0.128 0.000 1.233 243 A CA -0.113 51.910 52.037 -0.023 0.000 0.907 243 A CB 0.365 19.311 19.000 -0.089 0.000 0.967 243 A HN 0.745 nan 8.150 nan 0.000 0.512 244 R N -2.435 118.269 120.500 0.339 0.000 2.453 244 R HA 0.164 4.556 4.340 0.086 0.000 0.233 244 R C -0.416 176.161 176.300 0.461 0.000 0.895 244 R CA -0.058 56.255 56.100 0.356 0.000 1.028 244 R CB 0.830 31.259 30.300 0.216 0.000 1.255 244 R HN 0.594 nan 8.270 nan 0.000 0.571 245 W N 3.038 124.445 121.300 0.178 0.000 3.129 245 W HA 0.350 5.046 4.660 0.059 0.000 0.333 245 W C -3.070 173.475 176.519 0.043 0.000 1.141 245 W CA -2.149 55.204 57.345 0.015 0.000 1.224 245 W CB 2.128 31.443 29.460 -0.242 0.000 1.393 245 W HN -0.272 nan 8.180 nan 0.000 0.499 246 P HA 0.312 nan 4.420 nan 0.000 0.260 246 P C -0.704 176.534 177.300 -0.104 0.000 1.651 246 P CA 0.593 63.585 63.100 -0.181 0.000 1.139 246 P CB 0.389 31.937 31.700 -0.254 0.000 1.756 247 A N 4.639 127.492 122.820 0.055 0.000 2.566 247 A HA 0.709 5.081 4.320 0.086 0.000 0.290 247 A C -3.174 174.450 177.584 0.066 0.000 1.071 247 A CA -1.589 50.518 52.037 0.117 0.000 0.658 247 A CB 0.463 19.644 19.000 0.301 0.000 1.285 247 A HN 0.096 nan 8.150 nan 0.000 0.427 248 P HA 0.322 nan 4.420 nan 0.000 0.269 248 P C -0.410 176.722 177.300 -0.280 0.000 1.215 248 P CA -0.197 62.768 63.100 -0.225 0.000 0.780 248 P CB 0.512 31.944 31.700 -0.447 0.000 0.898 249 V N 3.276 123.100 119.914 -0.150 0.000 2.529 249 V HA -0.062 4.110 4.120 0.086 0.000 0.292 249 V C 0.555 176.530 176.094 -0.198 0.000 1.028 249 V CA 1.030 63.315 62.300 -0.025 0.000 1.074 249 V CB -0.579 31.295 31.823 0.085 0.000 0.958 249 V HN 0.583 nan 8.190 nan 0.000 0.481 250 Y N 2.805 123.188 120.300 0.139 0.000 2.558 250 Y HA 0.441 5.043 4.550 0.087 0.000 0.273 250 Y C 1.437 177.431 175.900 0.156 0.000 1.100 250 Y CA 0.509 58.703 58.100 0.156 0.000 1.276 250 Y CB 0.370 38.975 38.460 0.242 0.000 1.196 250 Y HN 0.673 nan 8.280 nan 0.000 0.527 251 G N 0.242 109.210 108.800 0.281 0.000 2.481 251 G HA2 0.561 4.573 3.960 0.086 0.000 0.315 251 G HA3 0.561 4.573 3.960 0.086 0.000 0.315 251 G C -2.107 172.873 174.900 0.133 0.000 1.231 251 G CA -0.579 44.638 45.100 0.194 0.000 0.968 251 G HN 0.010 nan 8.290 nan 0.000 0.482 252 L N 2.020 123.301 121.223 0.097 0.000 2.439 252 L HA 0.888 5.280 4.340 0.086 0.000 0.270 252 L C -0.805 176.130 176.870 0.108 0.000 0.972 252 L CA -0.660 54.186 54.840 0.009 0.000 0.836 252 L CB 1.626 43.678 42.059 -0.011 0.000 1.255 252 L HN 0.766 nan 8.230 nan 0.000 0.404 253 L N 3.897 125.158 121.223 0.062 0.000 2.838 253 L HA 0.922 5.314 4.340 0.086 0.000 0.266 253 L C -1.594 175.298 176.870 0.037 0.000 1.040 253 L CA -1.019 53.830 54.840 0.016 0.000 0.906 253 L CB 1.920 43.927 42.059 -0.088 0.000 1.501 253 L HN 0.482 nan 8.230 nan 0.000 0.407 254 V N -1.553 118.329 119.914 -0.053 0.000 2.815 254 V HA 0.845 5.017 4.120 0.086 0.000 0.314 254 V C -1.447 174.611 176.094 -0.060 0.000 1.064 254 V CA -0.188 62.084 62.300 -0.048 0.000 0.952 254 V CB 1.703 33.481 31.823 -0.075 0.000 1.020 254 V HN 0.871 nan 8.190 nan 0.000 0.439 255 D N 2.865 123.275 120.400 0.017 0.000 2.890 255 D HA 0.575 5.267 4.640 0.086 0.000 0.233 255 D C -2.495 173.839 176.300 0.056 0.000 1.306 255 D CA -1.521 52.507 54.000 0.047 0.000 0.929 255 D CB 3.048 43.869 40.800 0.035 0.000 1.512 255 D HN 0.385 nan 8.370 nan 0.000 0.568 256 P HA 0.080 nan 4.420 nan 0.000 0.252 256 P C 1.011 178.314 177.300 0.005 0.000 1.218 256 P CA 0.191 63.308 63.100 0.028 0.000 0.807 256 P CB 0.341 32.058 31.700 0.028 0.000 1.072 257 S N -0.958 114.755 115.700 0.022 0.000 2.522 257 S HA 0.042 4.564 4.470 0.086 0.000 0.227 257 S C 0.866 175.475 174.600 0.016 0.000 0.986 257 S CA 0.035 58.242 58.200 0.013 0.000 0.929 257 S CB -1.040 62.171 63.200 0.019 0.000 0.769 257 S HN 0.001 nan 8.310 nan 0.000 0.529 258 L N 1.408 122.646 121.223 0.024 0.000 2.468 258 L HA 0.422 4.814 4.340 0.086 0.000 0.254 258 L C -2.219 174.656 176.870 0.009 0.000 1.171 258 L CA -2.501 52.360 54.840 0.036 0.000 0.809 258 L CB -0.209 41.893 42.059 0.072 0.000 1.155 258 L HN 0.001 nan 8.230 nan 0.000 0.473 259 P HA 0.044 nan 4.420 nan 0.000 0.263 259 P C -0.098 177.164 177.300 -0.063 0.000 1.195 259 P CA 0.260 63.346 63.100 -0.023 0.000 0.762 259 P CB 0.756 32.445 31.700 -0.018 0.000 0.799 260 S N 1.573 117.228 115.700 -0.075 0.000 2.436 260 S HA -0.021 4.501 4.470 0.086 0.000 0.228 260 S C 0.707 175.259 174.600 -0.080 0.000 1.014 260 S CA 0.892 59.022 58.200 -0.116 0.000 0.950 260 S CB -0.237 62.905 63.200 -0.096 0.000 0.784 260 S HN 0.527 nan 8.310 nan 0.000 0.504 261 N N 2.047 120.697 118.700 -0.083 0.000 2.813 261 N HA 0.251 5.043 4.740 0.086 0.000 0.282 261 N C -3.064 172.303 175.510 -0.239 0.000 1.748 261 N CA -0.857 52.129 53.050 -0.106 0.000 0.860 261 N CB 1.194 39.640 38.487 -0.067 0.000 1.204 261 N HN 0.303 nan 8.380 nan 0.000 0.490 262 P HA 0.051 nan 4.420 nan 0.000 0.272 262 P C -0.179 176.802 177.300 -0.532 0.000 1.223 262 P CA -0.077 62.643 63.100 -0.634 0.000 0.784 262 P CB 1.464 32.323 31.700 -1.401 0.000 0.923 263 Q N 1.419 121.045 119.800 -0.289 0.000 2.286 263 Q HA 0.110 4.502 4.340 0.086 0.000 0.281 263 Q C -0.356 175.728 176.000 0.140 0.000 0.897 263 Q CA -0.582 55.180 55.803 -0.068 0.000 1.023 263 Q CB 0.001 28.744 28.738 0.009 0.000 1.151 263 Q HN 0.362 nan 8.270 nan 0.000 0.445 264 W N 0.983 122.374 121.300 0.152 0.000 2.391 264 W HA -0.062 4.652 4.660 0.089 0.000 0.339 264 W C 0.979 177.607 176.519 0.182 0.000 1.252 264 W CA -0.055 57.408 57.345 0.196 0.000 1.304 264 W CB 0.270 29.855 29.460 0.207 0.000 1.179 264 W HN 0.400 nan 8.180 nan 0.000 0.567 265 Q N 1.319 121.384 119.800 0.441 0.000 2.391 265 Q HA 0.038 4.430 4.340 0.086 0.000 0.211 265 Q C 0.378 176.538 176.000 0.266 0.000 0.908 265 Q CA 0.701 56.682 55.803 0.297 0.000 0.920 265 Q CB 0.129 29.030 28.738 0.272 0.000 1.056 265 Q HN 0.426 nan 8.270 nan 0.000 0.523 266 N N -0.450 118.430 118.700 0.300 0.000 2.459 266 N HA 0.368 5.160 4.740 0.086 0.000 0.288 266 N C 0.432 176.078 175.510 0.227 0.000 1.186 266 N CA 0.526 53.720 53.050 0.239 0.000 0.917 266 N CB 1.402 40.031 38.487 0.237 0.000 1.219 266 N HN 0.179 nan 8.380 nan 0.000 0.525 267 G N 0.590 109.493 108.800 0.171 0.000 2.198 267 G HA2 -0.256 3.756 3.960 0.086 0.000 0.260 267 G HA3 -0.256 3.756 3.960 0.086 0.000 0.260 267 G C -0.407 174.623 174.900 0.215 0.000 1.025 267 G CA 0.078 45.269 45.100 0.151 0.000 0.769 267 G HN 0.416 nan 8.290 nan 0.000 0.507 268 R N -0.534 120.093 120.500 0.211 0.000 2.393 268 R HA 0.744 5.135 4.340 0.086 0.000 0.315 268 R C -0.744 175.664 176.300 0.181 0.000 0.952 268 R CA -0.661 55.572 56.100 0.222 0.000 0.842 268 R CB 2.050 32.477 30.300 0.211 0.000 1.163 268 R HN 0.545 nan 8.270 nan 0.000 0.450 269 V N 3.137 123.181 119.914 0.216 0.000 3.048 269 V HA 0.328 4.500 4.120 0.086 0.000 0.303 269 V C -0.785 175.455 176.094 0.242 0.000 1.214 269 V CA -0.718 61.694 62.300 0.188 0.000 0.984 269 V CB 2.484 34.440 31.823 0.221 0.000 1.054 269 V HN 0.876 nan 8.190 nan 0.000 0.430 270 H N 3.056 122.148 119.070 0.038 0.000 2.547 270 H HA 0.323 4.931 4.556 0.086 0.000 0.362 270 H C 0.879 176.113 175.328 -0.156 0.000 1.181 270 H CA -0.204 55.824 56.048 -0.033 0.000 1.376 270 H CB 2.167 31.929 29.762 0.001 0.000 1.488 270 H HN 0.524 nan 8.280 nan 0.000 0.583 271 V N 1.256 121.050 119.914 -0.201 0.000 2.469 271 V HA -0.271 3.900 4.120 0.086 0.000 0.251 271 V C 1.731 177.848 176.094 0.038 0.000 1.064 271 V CA 2.182 64.212 62.300 -0.450 0.000 1.066 271 V CB -0.500 31.129 31.823 -0.322 0.000 0.667 271 V HN 0.834 nan 8.190 nan 0.000 0.461 272 D N 0.017 120.489 120.400 0.120 0.000 2.363 272 D HA 0.148 4.840 4.640 0.086 0.000 0.226 272 D C 1.530 177.906 176.300 0.127 0.000 1.020 272 D CA 0.900 55.000 54.000 0.166 0.000 0.892 272 D CB 0.034 40.909 40.800 0.126 0.000 0.900 272 D HN 0.481 nan 8.370 nan 0.000 0.531 273 G N -0.645 108.240 108.800 0.141 0.000 2.175 273 G HA2 -0.243 3.769 3.960 0.086 0.000 0.244 273 G HA3 -0.243 3.769 3.960 0.086 0.000 0.244 273 G C 0.267 175.198 174.900 0.052 0.000 0.982 273 G CA 0.165 45.326 45.100 0.101 0.000 0.641 273 G HN 0.416 nan 8.290 nan 0.000 0.527 274 T N 2.282 116.860 114.554 0.039 0.000 2.751 274 T HA 0.486 4.887 4.350 0.086 0.000 0.290 274 T C 0.925 175.577 174.700 -0.079 0.000 0.919 274 T CA -0.006 62.060 62.100 -0.057 0.000 1.136 274 T CB 0.884 69.659 68.868 -0.156 0.000 0.875 274 T HN 0.359 nan 8.240 nan 0.000 0.532 275 L N 4.409 125.608 121.223 -0.040 0.000 2.426 275 L HA 0.393 4.784 4.340 0.086 0.000 0.271 275 L C 0.278 177.120 176.870 -0.046 0.000 1.169 275 L CA -0.276 54.556 54.840 -0.014 0.000 0.836 275 L CB 0.252 42.314 42.059 0.005 0.000 1.112 275 L HN 0.409 nan 8.230 nan 0.000 0.465 276 L N 1.679 122.896 121.223 -0.011 0.000 2.286 276 L HA 0.774 5.166 4.340 0.086 0.000 0.265 276 L C 0.961 177.859 176.870 0.046 0.000 1.012 276 L CA -0.576 54.258 54.840 -0.010 0.000 0.818 276 L CB 1.410 43.469 42.059 0.000 0.000 1.337 276 L HN 0.815 nan 8.230 nan 0.000 0.438 277 G N 0.905 109.728 108.800 0.037 0.000 2.566 277 G HA2 -0.343 3.669 3.960 0.086 0.000 0.280 277 G HA3 -0.343 3.669 3.960 0.086 0.000 0.280 277 G C 0.549 175.487 174.900 0.065 0.000 1.225 277 G CA 0.424 45.554 45.100 0.050 0.000 0.966 277 G HN 0.879 nan 8.290 nan 0.000 0.560 278 T N -2.029 112.584 114.554 0.098 0.000 3.163 278 T HA 0.436 4.838 4.350 0.086 0.000 0.252 278 T C 0.915 175.708 174.700 0.154 0.000 1.056 278 T CA 1.094 63.273 62.100 0.131 0.000 0.947 278 T CB -0.109 68.857 68.868 0.164 0.000 1.016 278 T HN 0.821 nan 8.240 nan 0.000 0.554 279 T N 5.985 120.618 114.554 0.131 0.000 2.792 279 T HA 0.191 4.593 4.350 0.086 0.000 0.286 279 T C -2.094 172.657 174.700 0.085 0.000 0.970 279 T CA -0.538 61.635 62.100 0.122 0.000 1.187 279 T CB 0.435 69.370 68.868 0.111 0.000 0.915 279 T HN 0.387 nan 8.240 nan 0.000 0.529 280 P HA 0.367 nan 4.420 nan 0.000 0.280 280 P C 0.793 178.028 177.300 -0.108 0.000 1.272 280 P CA -0.714 62.367 63.100 -0.032 0.000 0.819 280 P CB 0.978 32.716 31.700 0.062 0.000 1.122 281 I N -0.970 119.449 120.570 -0.252 0.000 2.333 281 I HA -0.054 4.168 4.170 0.086 0.000 0.246 281 I C 1.476 177.482 176.117 -0.185 0.000 1.106 281 I CA 1.384 62.567 61.300 -0.196 0.000 1.411 281 I CB -1.187 36.675 38.000 -0.230 0.000 1.082 281 I HN 0.315 nan 8.210 nan 0.000 0.420 282 S N 0.764 116.273 115.700 -0.319 0.000 2.499 282 S HA 0.445 4.967 4.470 0.086 0.000 0.279 282 S C 1.251 175.831 174.600 -0.033 0.000 1.219 282 S CA -0.245 57.839 58.200 -0.193 0.000 1.062 282 S CB 1.459 64.491 63.200 -0.281 0.000 0.978 282 S HN 0.402 nan 8.310 nan 0.000 0.489 283 G N 2.452 111.262 108.800 0.016 0.000 2.559 283 G HA2 -0.130 3.882 3.960 0.086 0.000 0.216 283 G HA3 -0.130 3.882 3.960 0.086 0.000 0.216 283 G C 1.405 176.366 174.900 0.101 0.000 1.126 283 G CA 0.724 45.858 45.100 0.057 0.000 0.778 283 G HN 0.928 nan 8.290 nan 0.000 0.543 284 S N -1.021 114.768 115.700 0.148 0.000 2.555 284 S HA -0.049 4.473 4.470 0.086 0.000 0.230 284 S C 1.581 176.339 174.600 0.263 0.000 0.978 284 S CA 0.281 58.584 58.200 0.172 0.000 0.934 284 S CB -0.323 62.979 63.200 0.170 0.000 0.766 284 S HN 0.459 nan 8.310 nan 0.000 0.533 285 W N 1.701 122.988 121.300 -0.020 0.000 3.077 285 W HA 0.440 5.153 4.660 0.087 0.000 0.266 285 W C 0.196 176.711 176.519 -0.006 0.000 1.300 285 W CA -1.145 56.194 57.345 -0.011 0.000 1.586 285 W CB -0.514 28.956 29.460 0.016 0.000 1.103 285 W HN -0.004 nan 8.180 nan 0.000 0.652 286 V N 1.872 121.899 119.914 0.187 0.000 2.508 286 V HA 0.096 4.268 4.120 0.086 0.000 0.281 286 V C 1.366 177.486 176.094 0.043 0.000 1.041 286 V CA 0.410 62.793 62.300 0.138 0.000 1.016 286 V CB 0.768 32.666 31.823 0.126 0.000 0.984 286 V HN 0.217 nan 8.190 nan 0.000 0.478 287 S N 2.312 118.059 115.700 0.080 0.000 3.521 287 S HA -0.191 4.331 4.470 0.086 0.000 0.328 287 S C 0.119 174.665 174.600 -0.091 0.000 1.165 287 S CA 0.847 59.060 58.200 0.023 0.000 0.941 287 S CB -1.182 62.102 63.200 0.140 0.000 0.951 287 S HN 0.874 nan 8.310 nan 0.000 0.539 288 C N 1.108 120.364 119.300 -0.072 0.000 2.595 288 C HA 0.989 5.501 4.460 0.086 0.000 0.338 288 C C -0.027 174.940 174.990 -0.039 0.000 1.219 288 C CA -0.573 58.353 59.018 -0.153 0.000 1.811 288 C CB 1.133 28.747 27.740 -0.211 0.000 2.313 288 C HN 0.707 nan 8.230 nan 0.000 0.499 289 F N -0.338 119.477 119.950 -0.224 0.000 2.692 289 F HA 0.924 5.499 4.527 0.080 0.000 0.320 289 F C -0.476 175.160 175.800 -0.273 0.000 1.123 289 F CA -0.977 56.897 58.000 -0.209 0.000 0.961 289 F CB 0.945 39.888 39.000 -0.095 0.000 1.383 289 F HN 0.740 nan 8.300 nan 0.000 0.483 290 A N 0.951 123.770 122.820 -0.002 0.000 2.454 290 A HA 1.024 5.396 4.320 0.086 0.000 0.302 290 A C -1.311 176.304 177.584 0.053 0.000 1.079 290 A CA -0.322 51.651 52.037 -0.107 0.000 0.731 290 A CB 1.338 20.230 19.000 -0.180 0.000 1.299 290 A HN 2.113 nan 8.150 nan 0.000 0.413 291 A N 0.630 123.457 122.820 0.011 0.000 2.610 291 A HA 0.707 5.078 4.320 0.086 0.000 0.291 291 A C -1.249 176.373 177.584 0.063 0.000 1.086 291 A CA -0.602 51.480 52.037 0.074 0.000 0.677 291 A CB 0.788 19.895 19.000 0.178 0.000 1.278 291 A HN 0.745 nan 8.150 nan 0.000 0.414 292 E N 0.795 121.028 120.200 0.054 0.000 2.130 292 E HA 0.500 4.902 4.350 0.086 0.000 0.284 292 E C -0.034 176.576 176.600 0.017 0.000 1.018 292 E CA -0.223 56.193 56.400 0.026 0.000 0.817 292 E CB 1.503 31.202 29.700 -0.001 0.000 1.078 292 E HN 0.798 nan 8.360 nan 0.000 0.396 293 A N 2.866 125.679 122.820 -0.011 0.000 2.301 293 A HA 0.679 5.051 4.320 0.086 0.000 0.298 293 A C -0.400 176.895 177.584 -0.482 0.000 1.185 293 A CA -0.428 51.465 52.037 -0.240 0.000 0.830 293 A CB 0.904 19.777 19.000 -0.212 0.000 1.112 293 A HN 0.616 nan 8.150 nan 0.000 0.508 294 A N 2.159 124.617 122.820 -0.603 0.000 2.355 294 A HA 0.754 5.126 4.320 0.086 0.000 0.317 294 A C -1.364 175.911 177.584 -0.516 0.000 1.094 294 A CA -0.390 51.388 52.037 -0.432 0.000 0.764 294 A CB 0.689 19.572 19.000 -0.195 0.000 1.230 294 A HN 0.743 nan 8.150 nan 0.000 0.448 295 Y N 0.225 120.520 120.300 -0.008 0.000 2.446 295 Y HA 0.695 5.295 4.550 0.083 0.000 0.345 295 Y C 0.219 176.154 175.900 0.060 0.000 0.984 295 Y CA -0.605 57.511 58.100 0.026 0.000 1.058 295 Y CB 2.190 40.703 38.460 0.088 0.000 1.220 295 Y HN 0.784 nan 8.280 nan 0.000 0.455 296 E N 2.311 122.654 120.200 0.239 0.000 2.321 296 E HA 0.355 4.756 4.350 0.086 0.000 0.278 296 E C -2.057 174.670 176.600 0.211 0.000 0.902 296 E CA -0.788 55.722 56.400 0.183 0.000 0.758 296 E CB 1.765 31.528 29.700 0.105 0.000 1.213 296 E HN 0.521 nan 8.360 nan 0.000 0.426 297 F N 2.765 122.760 119.950 0.075 0.000 2.394 297 F HA 0.366 4.944 4.527 0.085 0.000 0.340 297 F C -0.436 175.389 175.800 0.042 0.000 1.105 297 F CA -0.003 58.032 58.000 0.059 0.000 1.124 297 F CB 1.242 40.267 39.000 0.042 0.000 1.145 297 F HN 0.422 nan 8.300 nan 0.000 0.505 298 Q N 3.488 122.863 119.800 -0.709 0.000 2.310 298 Q HA 0.309 4.701 4.340 0.086 0.000 0.270 298 Q C -0.608 174.961 176.000 -0.718 0.000 1.025 298 Q CA -0.761 54.754 55.803 -0.480 0.000 0.772 298 Q CB 2.009 30.586 28.738 -0.268 0.000 1.253 298 Q HN 0.674 nan 8.270 nan 0.000 0.450 299 S N 0.805 116.361 115.700 -0.240 0.000 2.558 299 S HA 0.264 4.786 4.470 0.086 0.000 0.288 299 S C 1.154 175.699 174.600 -0.092 0.000 1.318 299 S CA 1.234 59.417 58.200 -0.029 0.000 1.056 299 S CB 0.483 63.759 63.200 0.127 0.000 0.853 299 S HN 0.977 nan 8.310 nan 0.000 0.505 300 G N 2.649 111.429 108.800 -0.033 0.000 2.234 300 G HA2 -0.297 3.715 3.960 0.086 0.000 0.260 300 G HA3 -0.297 3.715 3.960 0.086 0.000 0.260 300 G C 0.763 175.621 174.900 -0.070 0.000 0.987 300 G CA 0.871 45.952 45.100 -0.032 0.000 0.625 300 G HN 0.676 nan 8.290 nan 0.000 0.532 301 T N -0.963 113.496 114.554 -0.159 0.000 3.182 301 T HA 0.570 4.972 4.350 0.086 0.000 0.244 301 T C 1.416 176.024 174.700 -0.155 0.000 0.981 301 T CA 1.914 63.927 62.100 -0.145 0.000 1.182 301 T CB 0.627 69.403 68.868 -0.153 0.000 1.043 301 T HN 2.041 nan 8.240 nan 0.000 0.424 302 G N 0.958 109.551 108.800 -0.345 0.000 2.260 302 G HA2 0.153 4.164 3.960 0.086 0.000 0.250 302 G HA3 0.153 4.164 3.960 0.086 0.000 0.250 302 G C -1.633 173.093 174.900 -0.290 0.000 1.340 302 G CA -0.760 44.213 45.100 -0.211 0.000 1.056 302 G HN 0.324 nan 8.290 nan 0.000 0.471 303 E N -0.767 119.480 120.200 0.078 0.000 2.283 303 E HA 0.566 4.968 4.350 0.086 0.000 0.278 303 E C -0.305 176.423 176.600 0.213 0.000 1.027 303 E CA -0.311 56.206 56.400 0.194 0.000 0.843 303 E CB 1.551 31.412 29.700 0.269 0.000 1.062 303 E HN 0.575 nan 8.360 nan 0.000 0.401 304 V N 3.272 123.301 119.914 0.192 0.000 2.448 304 V HA 0.639 4.811 4.120 0.086 0.000 0.295 304 V C -0.351 175.833 176.094 0.149 0.000 1.025 304 V CA -0.842 61.555 62.300 0.162 0.000 0.859 304 V CB 1.502 33.359 31.823 0.057 0.000 0.988 304 V HN 0.815 nan 8.190 nan 0.000 0.431 305 A N 3.241 126.053 122.820 -0.014 0.000 2.276 305 A HA 0.709 5.081 4.320 0.086 0.000 0.316 305 A C 0.235 177.433 177.584 -0.645 0.000 1.229 305 A CA -0.360 51.377 52.037 -0.499 0.000 0.851 305 A CB 0.481 18.762 19.000 -1.198 0.000 1.165 305 A HN 0.743 nan 8.150 nan 0.000 0.513 306 T N 3.190 117.394 114.554 -0.582 0.000 2.733 306 T HA 0.453 4.855 4.350 0.086 0.000 0.294 306 T C -0.695 173.613 174.700 -0.654 0.000 0.956 306 T CA 0.378 62.160 62.100 -0.530 0.000 0.987 306 T CB -0.367 68.376 68.868 -0.208 0.000 0.920 306 T HN 0.369 nan 8.240 nan 0.000 0.470 307 F N 2.102 121.817 119.950 -0.392 0.000 2.361 307 F HA 0.290 4.865 4.527 0.080 0.000 0.364 307 F C 1.049 176.676 175.800 -0.289 0.000 1.117 307 F CA -1.007 56.825 58.000 -0.280 0.000 1.071 307 F CB 1.165 40.059 39.000 -0.178 0.000 1.188 307 F HN 0.336 nan 8.300 nan 0.000 0.464 308 T N 5.641 120.180 114.554 -0.024 0.000 2.727 308 T HA 0.354 4.756 4.350 0.086 0.000 0.298 308 T C 0.240 174.931 174.700 -0.015 0.000 0.942 308 T CA -0.457 61.608 62.100 -0.058 0.000 0.997 308 T CB 0.143 68.977 68.868 -0.056 0.000 0.917 308 T HN 0.311 nan 8.240 nan 0.000 0.487 309 L N 4.865 126.054 121.223 -0.055 0.000 2.439 309 L HA 0.522 4.914 4.340 0.086 0.000 0.269 309 L C 0.522 177.395 176.870 0.006 0.000 1.179 309 L CA -0.367 54.428 54.840 -0.075 0.000 0.828 309 L CB 0.330 42.221 42.059 -0.280 0.000 1.106 309 L HN 0.616 nan 8.230 nan 0.000 0.467 310 I N -2.131 118.442 120.570 0.004 0.000 3.042 310 I HA 0.516 4.738 4.170 0.086 0.000 0.310 310 I C -0.466 175.654 176.117 0.006 0.000 1.117 310 I CA -1.110 60.216 61.300 0.043 0.000 1.003 310 I CB 1.862 39.875 38.000 0.020 0.000 1.228 310 I HN 0.371 nan 8.210 nan 0.000 0.443 311 E N 2.050 122.284 120.200 0.057 0.000 2.404 311 E HA 0.070 4.472 4.350 0.086 0.000 0.261 311 E C 0.187 176.683 176.600 -0.173 0.000 1.074 311 E CA -0.025 56.384 56.400 0.015 0.000 0.917 311 E CB 0.985 30.782 29.700 0.162 0.000 0.965 311 E HN 0.656 nan 8.360 nan 0.000 0.433 312 Q N 0.712 120.190 119.800 -0.536 0.000 2.291 312 Q HA -0.147 4.245 4.340 0.086 0.000 0.205 312 Q C 0.913 176.558 176.000 -0.591 0.000 0.970 312 Q CA 1.140 56.432 55.803 -0.850 0.000 0.876 312 Q CB 0.107 27.846 28.738 -1.666 0.000 0.935 312 Q HN 0.450 nan 8.270 nan 0.000 0.455 313 D N -1.123 119.127 120.400 -0.250 0.000 2.363 313 D HA -0.015 4.677 4.640 0.086 0.000 0.226 313 D C 1.169 177.485 176.300 0.027 0.000 1.020 313 D CA 0.929 54.978 54.000 0.083 0.000 0.892 313 D CB 0.019 41.023 40.800 0.339 0.000 0.900 313 D HN 0.275 nan 8.370 nan 0.000 0.531 314 G N 0.103 108.885 108.800 -0.031 0.000 2.195 314 G HA2 -0.288 3.724 3.960 0.086 0.000 0.246 314 G HA3 -0.288 3.724 3.960 0.086 0.000 0.246 314 G C 0.425 175.337 174.900 0.021 0.000 0.984 314 G CA 0.411 45.505 45.100 -0.011 0.000 0.633 314 G HN 0.842 nan 8.290 nan 0.000 0.525 315 S N 0.337 116.067 115.700 0.050 0.000 2.603 315 S HA 0.753 5.275 4.470 0.086 0.000 0.268 315 S C 0.721 175.359 174.600 0.063 0.000 1.317 315 S CA 0.529 58.765 58.200 0.059 0.000 1.012 315 S CB 1.798 65.047 63.200 0.081 0.000 0.926 315 S HN 1.924 nan 8.310 nan 0.000 0.539 316 A N 1.461 124.309 122.820 0.047 0.000 2.425 316 A HA 0.387 4.759 4.320 0.086 0.000 0.249 316 A C -0.472 177.160 177.584 0.080 0.000 1.084 316 A CA -0.413 51.651 52.037 0.046 0.000 0.781 316 A CB -0.324 18.681 19.000 0.007 0.000 1.019 316 A HN 0.940 nan 8.150 nan 0.000 0.490 317 Y N 2.776 123.054 120.300 -0.035 0.000 2.365 317 Y HA 0.473 5.077 4.550 0.090 0.000 0.340 317 Y C -0.563 175.290 175.900 -0.079 0.000 1.016 317 Y CA -0.546 57.523 58.100 -0.051 0.000 1.196 317 Y CB 0.877 39.294 38.460 -0.070 0.000 1.167 317 Y HN 0.376 nan 8.280 nan 0.000 0.509 318 V N 9.130 128.630 119.914 -0.691 0.000 2.378 318 V HA 0.340 4.512 4.120 0.086 0.000 0.288 318 V C -2.196 173.301 176.094 -0.995 0.000 1.016 318 V CA -2.210 59.673 62.300 -0.695 0.000 0.840 318 V CB 1.236 32.861 31.823 -0.331 0.000 0.994 318 V HN 0.755 nan 8.190 nan 0.000 0.431 319 P HA 0.228 nan 4.420 nan 0.000 0.258 319 P C 0.449 177.484 177.300 -0.442 0.000 1.172 319 P CA 0.834 63.392 63.100 -0.904 0.000 0.762 319 P CB 0.657 31.845 31.700 -0.853 0.000 0.764 320 G N 1.952 110.637 108.800 -0.193 0.000 3.321 320 G HA2 0.169 4.181 3.960 0.086 0.000 0.169 320 G HA3 0.169 4.181 3.960 0.086 0.000 0.169 320 G C -0.847 174.149 174.900 0.159 0.000 1.153 320 G CA -0.356 44.739 45.100 -0.009 0.000 1.007 320 G HN 0.284 nan 8.290 nan 0.000 0.668 321 D N 1.458 121.918 120.400 0.100 0.000 3.071 321 D HA 0.330 5.022 4.640 0.086 0.000 0.259 321 D C 0.545 176.890 176.300 0.074 0.000 1.331 321 D CA -0.051 53.996 54.000 0.078 0.000 0.861 321 D CB 0.129 40.948 40.800 0.033 0.000 1.059 321 D HN 0.525 nan 8.370 nan 0.000 0.486 322 R N -2.188 118.394 120.500 0.136 0.000 2.752 322 R HA 0.679 5.071 4.340 0.086 0.000 0.277 322 R C -0.484 175.893 176.300 0.130 0.000 1.024 322 R CA -0.944 55.200 56.100 0.072 0.000 0.866 322 R CB 0.299 30.647 30.300 0.080 0.000 1.278 322 R HN -0.195 nan 8.270 nan 0.000 0.473 323 A N -0.004 122.765 122.820 -0.084 0.000 2.238 323 A HA 0.643 5.014 4.320 0.086 0.000 0.210 323 A C 0.547 178.099 177.584 -0.055 0.000 1.179 323 A CA 0.906 52.764 52.037 -0.299 0.000 0.827 323 A CB -0.084 18.213 19.000 -1.171 0.000 0.856 323 A HN 1.033 nan 8.150 nan 0.000 0.488 324 A N -1.527 121.317 122.820 0.041 0.000 2.490 324 A HA 0.592 4.964 4.320 0.086 0.000 0.292 324 A C -3.304 174.206 177.584 -0.122 0.000 1.047 324 A CA -1.085 50.882 52.037 -0.118 0.000 0.632 324 A CB -0.215 18.677 19.000 -0.179 0.000 1.323 324 A HN -0.055 nan 8.150 nan 0.000 0.448 325 P HA 0.335 nan 4.420 nan 0.000 0.268 325 P C -0.445 176.919 177.300 0.107 0.000 1.208 325 P CA -0.040 62.930 63.100 -0.217 0.000 0.777 325 P CB 0.209 31.695 31.700 -0.356 0.000 0.875 326 L N 1.824 123.187 121.223 0.233 0.000 2.525 326 L HA 0.093 4.485 4.340 0.086 0.000 0.278 326 L C 1.773 178.859 176.870 0.361 0.000 1.218 326 L CA 0.965 55.995 54.840 0.315 0.000 0.878 326 L CB -0.974 41.341 42.059 0.428 0.000 1.127 326 L HN 0.831 nan 8.230 nan 0.000 0.492 327 G N 2.131 111.116 108.800 0.309 0.000 2.179 327 G HA2 -0.360 3.652 3.960 0.086 0.000 0.260 327 G HA3 -0.360 3.652 3.960 0.086 0.000 0.260 327 G C 0.069 175.106 174.900 0.229 0.000 0.977 327 G CA -0.091 45.180 45.100 0.286 0.000 0.641 327 G HN 0.636 nan 8.290 nan 0.000 0.533 328 Y N 2.460 122.838 120.300 0.130 0.000 2.712 328 Y HA 0.389 4.995 4.550 0.092 0.000 0.333 328 Y C -1.549 174.410 175.900 0.099 0.000 1.225 328 Y CA -0.772 57.385 58.100 0.094 0.000 1.499 328 Y CB 0.591 39.077 38.460 0.044 0.000 1.288 328 Y HN 0.110 nan 8.280 nan 0.000 0.575 329 P HA -0.081 nan 4.420 nan 0.000 0.264 329 P C -0.589 176.538 177.300 -0.289 0.000 1.183 329 P CA 0.542 63.322 63.100 -0.533 0.000 0.763 329 P CB 0.470 31.584 31.700 -0.975 0.000 0.807 330 D N 2.262 122.588 120.400 -0.122 0.000 2.559 330 D HA 0.139 4.830 4.640 0.086 0.000 0.234 330 D C -0.129 176.301 176.300 0.217 0.000 1.226 330 D CA -0.289 53.832 54.000 0.201 0.000 0.830 330 D CB -0.632 40.419 40.800 0.418 0.000 1.028 330 D HN 0.285 nan 8.370 nan 0.000 0.492 331 F N -1.465 118.592 119.950 0.179 0.000 2.849 331 F HA 0.832 5.404 4.527 0.074 0.000 0.341 331 F C -0.268 175.560 175.800 0.046 0.000 1.185 331 F CA -1.339 56.737 58.000 0.126 0.000 1.007 331 F CB 0.799 39.954 39.000 0.258 0.000 1.454 331 F HN -0.255 nan 8.300 nan 0.000 0.518 332 S N -1.212 114.634 115.700 0.243 0.000 2.715 332 S HA 0.938 5.460 4.470 0.086 0.000 0.307 332 S C -0.221 174.508 174.600 0.215 0.000 1.119 332 S CA -0.269 57.999 58.200 0.113 0.000 0.937 332 S CB 1.442 64.645 63.200 0.004 0.000 1.150 332 S HN 1.662 nan 8.310 nan 0.000 0.521 333 G N 0.544 109.444 108.800 0.167 0.000 2.353 333 G HA2 0.075 4.087 3.960 0.086 0.000 0.615 333 G HA3 0.075 4.087 3.960 0.086 0.000 0.615 333 G C -1.566 173.489 174.900 0.258 0.000 1.280 333 G CA -0.886 44.343 45.100 0.214 0.000 1.000 333 G HN 0.720 nan 8.290 nan 0.000 0.516 334 Q N -0.501 119.488 119.800 0.316 0.000 2.314 334 Q HA 0.637 5.029 4.340 0.086 0.000 0.259 334 Q C -1.011 175.184 176.000 0.325 0.000 0.951 334 Q CA -0.854 55.134 55.803 0.308 0.000 0.909 334 Q CB 1.306 30.245 28.738 0.336 0.000 1.236 334 Q HN 0.762 nan 8.270 nan 0.000 0.444 335 L N 4.011 125.412 121.223 0.297 0.000 2.272 335 L HA 0.361 4.753 4.340 0.086 0.000 0.289 335 L C -0.605 176.429 176.870 0.272 0.000 1.032 335 L CA -0.080 54.955 54.840 0.324 0.000 0.810 335 L CB 1.657 43.911 42.059 0.326 0.000 1.205 335 L HN 0.693 nan 8.230 nan 0.000 0.422 336 E N 5.752 126.105 120.200 0.255 0.000 2.257 336 E HA 0.357 4.759 4.350 0.086 0.000 0.278 336 E C -0.841 175.876 176.600 0.195 0.000 1.049 336 E CA -0.368 56.158 56.400 0.210 0.000 0.876 336 E CB 0.583 30.385 29.700 0.170 0.000 1.035 336 E HN 0.636 nan 8.360 nan 0.000 0.419 337 I N 0.850 121.536 120.570 0.192 0.000 2.603 337 I HA 0.532 4.754 4.170 0.086 0.000 0.300 337 I C -0.569 175.621 176.117 0.121 0.000 1.017 337 I CA -0.996 60.375 61.300 0.118 0.000 1.098 337 I CB 1.928 39.989 38.000 0.102 0.000 1.279 337 I HN 0.432 nan 8.210 nan 0.000 0.437 338 E N 4.372 124.595 120.200 0.038 0.000 2.133 338 E HA 0.555 4.957 4.350 0.086 0.000 0.274 338 E C -1.593 175.008 176.600 0.000 0.000 0.930 338 E CA -0.755 55.670 56.400 0.042 0.000 0.770 338 E CB 2.003 31.704 29.700 0.001 0.000 1.104 338 E HN 0.601 nan 8.360 nan 0.000 0.403 339 V N 4.929 124.908 119.914 0.108 0.000 2.417 339 V HA 0.319 4.491 4.120 0.086 0.000 0.291 339 V C -0.325 175.821 176.094 0.086 0.000 1.024 339 V CA -0.613 61.735 62.300 0.081 0.000 0.861 339 V CB 1.478 33.477 31.823 0.293 0.000 0.985 339 V HN 0.710 nan 8.190 nan 0.000 0.436 340 Q N 2.401 122.204 119.800 0.006 0.000 2.394 340 Q HA 0.476 4.867 4.340 0.086 0.000 0.273 340 Q C -0.495 175.517 176.000 0.021 0.000 1.089 340 Q CA -0.626 55.188 55.803 0.018 0.000 0.812 340 Q CB 2.228 30.956 28.738 -0.017 0.000 1.353 340 Q HN 0.759 nan 8.270 nan 0.000 0.438 341 T N 2.770 117.351 114.554 0.045 0.000 2.946 341 T HA -0.054 4.348 4.350 0.086 0.000 0.312 341 T C -0.002 174.702 174.700 0.008 0.000 1.066 341 T CA 0.349 62.476 62.100 0.045 0.000 1.138 341 T CB 0.189 69.084 68.868 0.044 0.000 1.014 341 T HN 0.621 nan 8.240 nan 0.000 0.544 342 E N 1.739 121.940 120.200 0.002 0.000 2.413 342 E HA 0.145 4.547 4.350 0.086 0.000 0.263 342 E C -0.184 176.410 176.600 -0.011 0.000 1.015 342 E CA -0.740 55.648 56.400 -0.020 0.000 0.916 342 E CB 0.326 30.012 29.700 -0.023 0.000 0.947 342 E HN 0.602 nan 8.360 nan 0.000 0.440 343 T N 1.704 116.247 114.554 -0.019 0.000 2.738 343 T HA 0.255 4.657 4.350 0.086 0.000 0.298 343 T C 0.405 175.102 174.700 -0.006 0.000 0.962 343 T CA -0.705 61.389 62.100 -0.010 0.000 0.972 343 T CB 1.422 70.282 68.868 -0.012 0.000 0.928 343 T HN 0.510 nan 8.240 nan 0.000 0.474 344 T N 2.270 116.825 114.554 0.001 0.000 3.038 344 T HA 0.231 4.633 4.350 0.086 0.000 0.244 344 T C 0.461 175.164 174.700 0.006 0.000 1.016 344 T CA 0.138 62.240 62.100 0.004 0.000 1.098 344 T CB 0.046 68.917 68.868 0.006 0.000 0.954 344 T HN 0.852 nan 8.240 nan 0.000 0.469 345 K N 0.552 120.955 120.400 0.006 0.000 2.607 345 K HA 0.447 4.819 4.320 0.086 0.000 0.287 345 K C -1.477 175.127 176.600 0.006 0.000 0.996 345 K CA -0.878 55.413 56.287 0.006 0.000 0.876 345 K CB 0.655 33.159 32.500 0.007 0.000 1.496 345 K HN -0.246 nan 8.250 nan 0.000 0.415 346 T N 0.886 115.443 114.554 0.006 0.000 2.871 346 T HA 0.314 4.716 4.350 0.086 0.000 0.296 346 T C 1.189 175.892 174.700 0.005 0.000 0.998 346 T CA 1.461 63.564 62.100 0.005 0.000 1.162 346 T CB 0.362 69.233 68.868 0.005 0.000 0.947 346 T HN 0.975 nan 8.240 nan 0.000 0.536 347 G N 3.232 112.035 108.800 0.005 0.000 2.259 347 G HA2 -0.195 3.817 3.960 0.086 0.000 0.217 347 G HA3 -0.195 3.817 3.960 0.086 0.000 0.217 347 G C -0.118 174.786 174.900 0.006 0.000 1.001 347 G CA -0.464 44.639 45.100 0.005 0.000 0.627 347 G HN 0.675 nan 8.290 nan 0.000 0.501 348 D N 2.280 122.684 120.400 0.007 0.000 2.531 348 D HA 0.273 4.965 4.640 0.086 0.000 0.239 348 D C 0.836 177.142 176.300 0.009 0.000 1.144 348 D CA 0.606 54.612 54.000 0.009 0.000 0.869 348 D CB 0.594 41.399 40.800 0.009 0.000 1.160 348 D HN 0.398 nan 8.370 nan 0.000 0.484 349 K N 2.424 122.831 120.400 0.012 0.000 2.350 349 K HA 0.309 4.681 4.320 0.086 0.000 0.279 349 K C -0.063 176.546 176.600 0.015 0.000 1.027 349 K CA -0.255 56.039 56.287 0.012 0.000 0.969 349 K CB 0.910 33.418 32.500 0.012 0.000 0.954 349 K HN 0.291 nan 8.250 nan 0.000 0.474 350 L N 3.025 124.256 121.223 0.012 0.000 2.341 350 L HA 0.405 4.797 4.340 0.086 0.000 0.278 350 L C -0.415 176.464 176.870 0.015 0.000 1.005 350 L CA -0.982 53.866 54.840 0.014 0.000 0.818 350 L CB 1.665 43.728 42.059 0.007 0.000 1.259 350 L HN 0.454 nan 8.230 nan 0.000 0.418 351 K N 2.497 122.912 120.400 0.025 0.000 2.259 351 K HA 0.704 5.076 4.320 0.086 0.000 0.252 351 K C -1.668 174.951 176.600 0.032 0.000 0.936 351 K CA -0.567 55.733 56.287 0.021 0.000 0.810 351 K CB 2.213 34.725 32.500 0.019 0.000 1.143 351 K HN 0.260 nan 8.250 nan 0.000 0.427 352 V N 3.436 123.360 119.914 0.017 0.000 2.588 352 V HA 0.742 4.914 4.120 0.086 0.000 0.304 352 V C -1.572 174.525 176.094 0.005 0.000 1.042 352 V CA -0.040 62.273 62.300 0.023 0.000 0.877 352 V CB 2.045 33.872 31.823 0.006 0.000 0.996 352 V HN 0.953 nan 8.190 nan 0.000 0.425 353 T N 3.857 118.430 114.554 0.033 0.000 2.956 353 T HA 0.401 4.803 4.350 0.086 0.000 0.312 353 T C -0.627 174.039 174.700 -0.057 0.000 1.151 353 T CA -0.469 61.585 62.100 -0.077 0.000 1.024 353 T CB 1.755 70.538 68.868 -0.142 0.000 1.140 353 T HN 0.656 nan 8.240 nan 0.000 0.473 354 T N 3.161 117.614 114.554 -0.168 0.000 2.767 354 T HA 0.634 5.036 4.350 0.086 0.000 0.288 354 T C -0.707 173.874 174.700 -0.197 0.000 0.963 354 T CA -0.219 61.841 62.100 -0.066 0.000 1.019 354 T CB -0.041 68.805 68.868 -0.036 0.000 0.923 354 T HN 0.324 nan 8.240 nan 0.000 0.468 355 F N 1.177 121.206 119.950 0.131 0.000 2.575 355 F HA 0.496 5.072 4.527 0.081 0.000 0.330 355 F C 0.756 176.650 175.800 0.157 0.000 1.056 355 F CA -1.229 56.874 58.000 0.171 0.000 0.964 355 F CB 1.561 40.730 39.000 0.283 0.000 1.258 355 F HN 0.414 nan 8.300 nan 0.000 0.484 356 E N 1.859 122.280 120.200 0.368 0.000 2.151 356 E HA 0.456 4.858 4.350 0.086 0.000 0.275 356 E C -1.038 175.735 176.600 0.288 0.000 0.936 356 E CA -0.628 55.930 56.400 0.264 0.000 0.777 356 E CB 2.235 32.032 29.700 0.161 0.000 1.108 356 E HN 0.455 nan 8.360 nan 0.000 0.401 357 M N 4.383 124.144 119.600 0.268 0.000 2.142 357 M HA 0.395 4.926 4.480 0.086 0.000 0.299 357 M C -1.517 174.905 176.300 0.203 0.000 0.960 357 M CA -0.554 54.895 55.300 0.250 0.000 0.920 357 M CB 0.863 33.630 32.600 0.277 0.000 1.541 357 M HN 0.537 nan 8.290 nan 0.000 0.429 358 I N 6.200 126.875 120.570 0.176 0.000 2.421 358 I HA 0.013 4.234 4.170 0.086 0.000 0.291 358 I C 0.783 176.973 176.117 0.122 0.000 1.089 358 I CA -0.053 61.338 61.300 0.150 0.000 1.354 358 I CB 0.798 38.874 38.000 0.127 0.000 1.413 358 I HN 0.867 nan 8.210 nan 0.000 0.513 359 L N 5.830 127.116 121.223 0.106 0.000 2.131 359 L HA 0.052 4.444 4.340 0.086 0.000 0.206 359 L C 1.721 178.599 176.870 0.013 0.000 1.087 359 L CA 0.625 55.491 54.840 0.044 0.000 0.767 359 L CB -0.470 41.582 42.059 -0.011 0.000 0.917 359 L HN 0.729 nan 8.230 nan 0.000 0.441 360 G N -0.711 108.105 108.800 0.027 0.000 2.509 360 G HA2 0.181 4.193 3.960 0.086 0.000 0.269 360 G HA3 0.181 4.193 3.960 0.086 0.000 0.269 360 G C -1.920 172.990 174.900 0.017 0.000 1.416 360 G CA -0.555 44.547 45.100 0.003 0.000 1.052 360 G HN -0.073 nan 8.290 nan 0.000 0.542 361 P HA -0.094 nan 4.420 nan 0.000 0.216 361 P C 0.987 178.306 177.300 0.031 0.000 1.153 361 P CA 2.226 65.338 63.100 0.019 0.000 0.858 361 P CB -0.028 31.680 31.700 0.014 0.000 0.789 362 T N -1.252 113.324 114.554 0.038 0.000 3.882 362 T HA -0.228 4.174 4.350 0.086 0.000 0.366 362 T C 0.427 175.149 174.700 0.036 0.000 0.760 362 T CA 1.072 63.201 62.100 0.049 0.000 1.931 362 T CB -2.383 66.525 68.868 0.067 0.000 1.807 362 T HN 0.315 nan 8.240 nan 0.000 0.790 363 T N -0.322 114.247 114.554 0.026 0.000 14.137 363 T HA -0.284 4.117 4.350 0.086 0.000 0.419 363 T C -0.019 174.683 174.700 0.004 0.000 1.441 363 T CA 1.028 63.136 62.100 0.014 0.000 2.333 363 T CB -0.983 67.892 68.868 0.012 0.000 2.760 363 T HN 0.778 nan 8.240 nan 0.000 0.269 364 N N 2.511 121.204 118.700 -0.010 0.000 2.424 364 N HA 0.690 5.482 4.740 0.086 0.000 0.271 364 N C -0.631 174.848 175.510 -0.052 0.000 0.985 364 N CA 0.597 53.630 53.050 -0.029 0.000 0.921 364 N CB 1.221 39.683 38.487 -0.041 0.000 1.149 364 N HN 1.045 nan 8.380 nan 0.000 0.492 365 A N 1.962 124.752 122.820 -0.050 0.000 2.549 365 A HA 0.261 4.633 4.320 0.086 0.000 0.291 365 A C -1.563 176.013 177.584 -0.013 0.000 1.034 365 A CA -0.693 51.291 52.037 -0.089 0.000 0.655 365 A CB 0.784 19.762 19.000 -0.037 0.000 1.299 365 A HN 0.487 nan 8.150 nan 0.000 0.427 366 D N 0.935 121.352 120.400 0.028 0.000 2.970 366 D HA 0.262 4.954 4.640 0.086 0.000 0.282 366 D C -0.302 176.205 176.300 0.345 0.000 1.291 366 D CA -0.051 54.055 54.000 0.177 0.000 0.967 366 D CB 0.465 41.392 40.800 0.212 0.000 1.017 366 D HN 0.476 nan 8.370 nan 0.000 0.512 367 Q N 0.772 120.715 119.800 0.238 0.000 2.276 367 Q HA 0.327 4.719 4.340 0.086 0.000 0.267 367 Q C -0.773 175.284 176.000 0.095 0.000 1.135 367 Q CA 0.007 55.921 55.803 0.185 0.000 0.910 367 Q CB 0.648 29.465 28.738 0.132 0.000 1.271 367 Q HN 0.311 nan 8.270 nan 0.000 0.417 368 A N 6.449 129.294 122.820 0.040 0.000 3.266 368 A HA 0.375 4.747 4.320 0.086 0.000 0.310 368 A C -2.133 175.420 177.584 -0.052 0.000 1.066 368 A CA -0.983 51.075 52.037 0.035 0.000 0.839 368 A CB 0.744 19.792 19.000 0.080 0.000 1.192 368 A HN 0.628 nan 8.150 nan 0.000 0.496 369 P HA -0.203 nan 4.420 nan 0.000 0.221 369 P C 1.197 178.380 177.300 -0.196 0.000 1.150 369 P CA 1.050 63.904 63.100 -0.410 0.000 0.800 369 P CB 0.048 31.185 31.700 -0.938 0.000 0.787 370 Y N 1.732 121.997 120.300 -0.059 0.000 2.181 370 Y HA -0.161 4.440 4.550 0.085 0.000 0.288 370 Y C 2.175 178.178 175.900 0.173 0.000 1.146 370 Y CA 1.713 59.851 58.100 0.064 0.000 1.164 370 Y CB -0.779 37.716 38.460 0.059 0.000 0.982 370 Y HN -0.123 nan 8.280 nan 0.000 0.515 371 Q N 0.076 119.885 119.800 0.015 0.000 2.472 371 Q HA 0.164 4.556 4.340 0.086 0.000 0.208 371 Q C 1.535 177.540 176.000 0.009 0.000 0.958 371 Q CA 0.892 56.658 55.803 -0.061 0.000 0.932 371 Q CB -0.110 28.636 28.738 0.012 0.000 1.007 371 Q HN 0.698 nan 8.270 nan 0.000 0.508 372 G N 1.410 110.245 108.800 0.059 0.000 2.130 372 G HA2 -0.262 3.749 3.960 0.086 0.000 0.216 372 G HA3 -0.262 3.749 3.960 0.086 0.000 0.216 372 G C -0.254 174.578 174.900 -0.113 0.000 0.999 372 G CA -0.127 45.001 45.100 0.046 0.000 0.686 372 G HN 0.313 nan 8.290 nan 0.000 0.515 373 R N -0.643 119.748 120.500 -0.182 0.000 2.515 373 R HA 0.666 5.058 4.340 0.086 0.000 0.291 373 R C -0.220 175.828 176.300 -0.420 0.000 1.046 373 R CA -0.456 55.466 56.100 -0.296 0.000 0.914 373 R CB 2.545 32.698 30.300 -0.244 0.000 1.191 373 R HN 0.763 nan 8.270 nan 0.000 0.435 374 V N -0.891 118.712 119.914 -0.518 0.000 3.102 374 V HA 0.781 4.953 4.120 0.086 0.000 0.312 374 V C -1.064 174.639 176.094 -0.652 0.000 1.135 374 V CA -1.045 60.981 62.300 -0.457 0.000 1.022 374 V CB 1.898 33.569 31.823 -0.252 0.000 1.056 374 V HN 0.529 nan 8.190 nan 0.000 0.436 375 F N 0.596 120.550 119.950 0.006 0.000 2.563 375 F HA 0.983 5.559 4.527 0.082 0.000 0.316 375 F C 0.397 176.222 175.800 0.041 0.000 1.076 375 F CA -0.078 57.889 58.000 -0.054 0.000 0.921 375 F CB 2.214 41.181 39.000 -0.054 0.000 1.209 375 F HN 1.010 nan 8.300 nan 0.000 0.462 376 A N 1.006 123.918 122.820 0.154 0.000 2.569 376 A HA 0.923 5.295 4.320 0.086 0.000 0.290 376 A C -1.058 176.688 177.584 0.271 0.000 1.136 376 A CA -0.538 51.647 52.037 0.247 0.000 0.710 376 A CB 1.732 20.945 19.000 0.354 0.000 1.303 376 A HN 0.918 nan 8.150 nan 0.000 0.413 377 S N -1.097 114.842 115.700 0.398 0.000 2.618 377 S HA 0.793 5.314 4.470 0.086 0.000 0.277 377 S C -1.428 173.413 174.600 0.401 0.000 1.138 377 S CA -0.626 57.821 58.200 0.412 0.000 0.844 377 S CB 1.359 64.672 63.200 0.187 0.000 1.127 377 S HN 1.948 nan 8.310 nan 0.000 0.474 378 V N 2.125 122.168 119.914 0.215 0.000 2.588 378 V HA 0.682 4.854 4.120 0.086 0.000 0.304 378 V C 0.016 176.120 176.094 0.016 0.000 1.042 378 V CA -0.176 62.130 62.300 0.011 0.000 0.877 378 V CB 1.792 33.493 31.823 -0.204 0.000 0.996 378 V HN 1.312 nan 8.190 nan 0.000 0.425 379 T N 4.320 118.877 114.554 0.006 0.000 2.867 379 T HA 0.666 5.067 4.350 0.086 0.000 0.297 379 T C -0.137 174.579 174.700 0.026 0.000 0.989 379 T CA 0.286 62.391 62.100 0.008 0.000 1.159 379 T CB 0.866 69.734 68.868 0.000 0.000 0.928 379 T HN 1.650 nan 8.240 nan 0.000 0.538 380 A N 2.524 125.390 122.820 0.077 0.000 2.488 380 A HA 0.818 5.190 4.320 0.086 0.000 0.298 380 A C 1.027 178.743 177.584 0.220 0.000 1.044 380 A CA -0.501 51.618 52.037 0.138 0.000 0.693 380 A CB 1.026 20.137 19.000 0.186 0.000 1.272 380 A HN 1.228 nan 8.150 nan 0.000 0.402 381 A N 1.137 124.036 122.820 0.130 0.000 1.972 381 A HA 0.451 4.822 4.320 0.086 0.000 0.219 381 A C 1.239 178.883 177.584 0.100 0.000 1.169 381 A CA 2.316 54.418 52.037 0.109 0.000 0.635 381 A CB -0.256 18.769 19.000 0.040 0.000 0.810 381 A HN 2.497 nan 8.150 nan 0.000 0.446 382 A N -2.066 120.753 122.820 -0.003 0.000 2.568 382 A HA 0.598 4.970 4.320 0.086 0.000 0.291 382 A C 0.102 177.416 177.584 -0.449 0.000 1.159 382 A CA 0.282 52.108 52.037 -0.350 0.000 0.679 382 A CB -0.132 18.720 19.000 -0.246 0.000 1.285 382 A HN 0.691 nan 8.150 nan 0.000 0.428 383 S N -0.190 115.070 115.700 -0.734 0.000 2.558 383 S HA 0.334 4.856 4.470 0.086 0.000 0.293 383 S C 0.271 174.790 174.600 -0.135 0.000 1.292 383 S CA -0.077 57.896 58.200 -0.379 0.000 1.063 383 S CB -0.726 62.286 63.200 -0.313 0.000 0.831 383 S HN 0.489 nan 8.310 nan 0.000 0.499 384 L N 2.944 124.146 121.223 -0.036 0.000 2.490 384 L HA 0.312 4.704 4.340 0.086 0.000 0.245 384 L C 1.195 178.030 176.870 -0.059 0.000 1.185 384 L CA -0.403 54.405 54.840 -0.054 0.000 0.813 384 L CB 0.202 42.221 42.059 -0.067 0.000 1.233 384 L HN 0.665 nan 8.230 nan 0.000 0.489 385 D N 0.083 120.444 120.400 -0.064 0.000 2.323 385 D HA 0.083 4.775 4.640 0.086 0.000 0.239 385 D C 0.035 176.311 176.300 -0.040 0.000 1.129 385 D CA -0.194 53.778 54.000 -0.047 0.000 0.865 385 D CB 0.011 40.789 40.800 -0.036 0.000 0.913 385 D HN 0.017 nan 8.370 nan 0.000 0.517 386 L N 1.043 122.218 121.223 -0.080 0.000 2.559 386 L HA 0.074 4.466 4.340 0.086 0.000 0.274 386 L C 0.037 176.922 176.870 0.025 0.000 1.205 386 L CA 0.207 54.951 54.840 -0.160 0.000 0.907 386 L CB 0.709 42.440 42.059 -0.547 0.000 1.153 386 L HN -0.123 nan 8.230 nan 0.000 0.490 387 V N 3.648 123.610 119.914 0.079 0.000 2.439 387 V HA 0.215 4.387 4.120 0.086 0.000 0.282 387 V C 0.040 176.324 176.094 0.316 0.000 1.039 387 V CA -1.020 61.377 62.300 0.163 0.000 0.913 387 V CB 1.543 33.427 31.823 0.102 0.000 0.983 387 V HN 0.620 nan 8.190 nan 0.000 0.460 388 D N 3.277 123.845 120.400 0.280 0.000 2.424 388 D HA 0.548 5.240 4.640 0.086 0.000 0.244 388 D C 0.504 176.888 176.300 0.140 0.000 1.134 388 D CA 1.193 55.314 54.000 0.203 0.000 0.881 388 D CB 1.379 42.236 40.800 0.095 0.000 1.191 388 D HN 0.936 nan 8.370 nan 0.000 0.445 389 G N 0.932 109.796 108.800 0.106 0.000 2.315 389 G HA2 0.241 4.252 3.960 0.086 0.000 0.294 389 G HA3 0.241 4.252 3.960 0.086 0.000 0.294 389 G C -1.157 173.786 174.900 0.073 0.000 1.300 389 G CA -1.094 44.055 45.100 0.082 0.000 0.843 389 G HN 0.363 nan 8.290 nan 0.000 0.527 390 R N -0.660 119.872 120.500 0.053 0.000 2.438 390 R HA 0.574 4.966 4.340 0.086 0.000 0.287 390 R C 0.389 176.713 176.300 0.040 0.000 1.077 390 R CA -0.156 55.966 56.100 0.036 0.000 1.034 390 R CB 1.379 31.687 30.300 0.014 0.000 0.993 390 R HN 0.851 nan 8.270 nan 0.000 0.459 391 V N -0.283 119.643 119.914 0.020 0.000 3.141 391 V HA 0.690 4.862 4.120 0.086 0.000 0.312 391 V C -0.808 175.208 176.094 -0.131 0.000 1.157 391 V CA -1.221 61.069 62.300 -0.016 0.000 1.041 391 V CB 2.142 33.991 31.823 0.044 0.000 1.071 391 V HN 0.798 nan 8.190 nan 0.000 0.441 392 R N 1.306 121.693 120.500 -0.187 0.000 2.599 392 R HA 0.866 5.258 4.340 0.086 0.000 0.295 392 R C -0.841 175.206 176.300 -0.421 0.000 0.963 392 R CA -0.060 55.854 56.100 -0.311 0.000 0.883 392 R CB 1.950 32.109 30.300 -0.234 0.000 1.171 392 R HN 1.386 nan 8.270 nan 0.000 0.450 393 A N 3.967 126.357 122.820 -0.716 0.000 2.343 393 A HA 0.605 4.977 4.320 0.086 0.000 0.316 393 A C -0.839 176.370 177.584 -0.625 0.000 1.104 393 A CA -0.648 50.893 52.037 -0.826 0.000 0.768 393 A CB 1.427 19.385 19.000 -1.737 0.000 1.213 393 A HN 0.619 nan 8.150 nan 0.000 0.456 394 V N -0.042 119.649 119.914 -0.372 0.000 2.769 394 V HA 0.870 5.042 4.120 0.086 0.000 0.312 394 V C -2.934 173.041 176.094 -0.198 0.000 1.061 394 V CA -2.615 59.521 62.300 -0.273 0.000 0.931 394 V CB 1.957 33.656 31.823 -0.207 0.000 1.010 394 V HN 0.699 nan 8.190 nan 0.000 0.433 395 P HA 0.517 nan 4.420 nan 0.000 0.284 395 P C -0.505 176.747 177.300 -0.080 0.000 1.253 395 P CA -0.357 62.653 63.100 -0.150 0.000 0.800 395 P CB 1.852 33.316 31.700 -0.393 0.000 0.961 396 R N 0.830 121.391 120.500 0.103 0.000 2.243 396 R HA 0.224 4.615 4.340 0.086 0.000 0.193 396 R C 0.796 177.258 176.300 0.270 0.000 0.933 396 R CA 0.634 56.817 56.100 0.139 0.000 1.105 396 R CB 0.175 30.535 30.300 0.100 0.000 1.169 396 R HN 0.735 nan 8.270 nan 0.000 0.599 397 S N -0.626 115.270 115.700 0.328 0.000 2.636 397 S HA 0.537 5.058 4.470 0.086 0.000 0.268 397 S C -1.315 173.460 174.600 0.291 0.000 1.159 397 S CA -0.866 57.503 58.200 0.281 0.000 0.815 397 S CB 1.404 64.707 63.200 0.172 0.000 1.130 397 S HN -0.002 nan 8.310 nan 0.000 0.471 398 I N 0.785 121.465 120.570 0.183 0.000 2.934 398 I HA 0.834 5.056 4.170 0.086 0.000 0.306 398 I C -1.974 174.291 176.117 0.246 0.000 1.110 398 I CA -0.861 60.570 61.300 0.218 0.000 1.019 398 I CB 2.253 40.296 38.000 0.071 0.000 1.227 398 I HN 0.883 nan 8.210 nan 0.000 0.434 399 Y N 5.465 125.852 120.300 0.146 0.000 2.396 399 Y HA 0.560 5.151 4.550 0.067 0.000 0.332 399 Y C 0.496 176.475 175.900 0.131 0.000 1.034 399 Y CA -0.184 57.984 58.100 0.113 0.000 1.057 399 Y CB 1.961 40.480 38.460 0.098 0.000 1.220 399 Y HN 0.914 nan 8.280 nan 0.000 0.440 400 G N 4.705 113.238 108.800 -0.445 0.000 2.176 400 G HA2 -0.358 3.654 3.960 0.086 0.000 0.252 400 G HA3 -0.358 3.654 3.960 0.086 0.000 0.252 400 G C -0.118 174.775 174.900 -0.013 0.000 1.024 400 G CA 0.031 44.946 45.100 -0.309 0.000 0.755 400 G HN 0.898 nan 8.290 nan 0.000 0.507 401 F N 1.361 121.261 119.950 -0.083 0.000 2.579 401 F HA 0.335 4.909 4.527 0.078 0.000 0.397 401 F C 0.686 176.479 175.800 -0.012 0.000 1.027 401 F CA 0.759 58.738 58.000 -0.035 0.000 1.217 401 F CB 0.420 39.339 39.000 -0.134 0.000 0.986 401 F HN 0.434 nan 8.300 nan 0.000 0.551 402 Q N 4.548 123.912 119.800 -0.727 0.000 2.323 402 Q HA 0.172 4.564 4.340 0.086 0.000 0.271 402 Q C -1.290 174.156 176.000 -0.923 0.000 1.048 402 Q CA -0.990 54.372 55.803 -0.735 0.000 0.792 402 Q CB 1.877 30.449 28.738 -0.276 0.000 1.280 402 Q HN 0.493 nan 8.270 nan 0.000 0.441 403 D N 2.676 122.614 120.400 -0.770 0.000 2.619 403 D HA 0.103 4.795 4.640 0.086 0.000 0.224 403 D C -1.010 175.306 176.300 0.027 0.000 1.133 403 D CA 0.192 54.029 54.000 -0.271 0.000 1.017 403 D CB 0.032 40.891 40.800 0.098 0.000 1.077 403 D HN 0.545 nan 8.370 nan 0.000 0.503 404 T N -0.750 113.815 114.554 0.018 0.000 2.903 404 T HA 0.489 4.891 4.350 0.086 0.000 0.299 404 T C 0.754 175.510 174.700 0.093 0.000 1.093 404 T CA -1.119 61.026 62.100 0.074 0.000 1.002 404 T CB 0.904 69.780 68.868 0.013 0.000 1.127 404 T HN 0.237 nan 8.240 nan 0.000 0.488 405 I N 0.182 120.818 120.570 0.111 0.000 2.892 405 I HA 0.425 4.647 4.170 0.086 0.000 0.287 405 I C -2.248 173.815 176.117 -0.090 0.000 1.205 405 I CA -1.756 59.584 61.300 0.067 0.000 1.409 405 I CB 0.004 38.113 38.000 0.183 0.000 1.367 405 I HN 0.414 nan 8.210 nan 0.000 0.597 406 P HA 0.159 nan 4.420 nan 0.000 0.277 406 P C -0.956 176.157 177.300 -0.312 0.000 1.271 406 P CA -0.414 62.502 63.100 -0.306 0.000 0.795 406 P CB 0.530 31.991 31.700 -0.397 0.000 1.101 407 E N -0.011 120.093 120.200 -0.160 0.000 2.003 407 E HA 0.052 4.453 4.350 0.086 0.000 0.279 407 E C 0.209 176.777 176.600 -0.052 0.000 1.132 407 E CA 0.040 56.404 56.400 -0.060 0.000 0.888 407 E CB -0.127 29.570 29.700 -0.004 0.000 1.056 407 E HN 0.417 nan 8.360 nan 0.000 0.399 408 Y N 1.863 122.179 120.300 0.027 0.000 2.395 408 Y HA -0.075 4.529 4.550 0.090 0.000 0.293 408 Y C 1.538 177.468 175.900 0.050 0.000 1.123 408 Y CA 0.483 58.595 58.100 0.020 0.000 1.227 408 Y CB 0.367 38.837 38.460 0.016 0.000 1.012 408 Y HN 0.337 nan 8.280 nan 0.000 0.552 409 N N 0.270 119.083 118.700 0.188 0.000 2.622 409 N HA 0.113 4.904 4.740 0.086 0.000 0.304 409 N C -1.220 174.349 175.510 0.099 0.000 1.844 409 N CA 0.012 53.156 53.050 0.156 0.000 0.886 409 N CB -0.231 38.297 38.487 0.069 0.000 1.366 409 N HN 0.058 nan 8.380 nan 0.000 0.491 410 D N -0.722 119.729 120.400 0.086 0.000 3.321 410 D HA -0.223 4.469 4.640 0.086 0.000 0.178 410 D C 1.178 177.505 176.300 0.044 0.000 1.208 410 D CA 1.872 55.908 54.000 0.061 0.000 1.074 410 D CB -0.926 39.911 40.800 0.063 0.000 0.560 410 D HN 0.370 nan 8.370 nan 0.000 0.618 411 G N -0.055 108.766 108.800 0.035 0.000 3.088 411 G HA2 0.356 4.367 3.960 0.086 0.000 0.212 411 G HA3 0.356 4.367 3.960 0.086 0.000 0.212 411 G C 0.676 175.588 174.900 0.020 0.000 1.173 411 G CA 0.016 45.131 45.100 0.025 0.000 0.779 411 G HN 0.285 nan 8.290 nan 0.000 0.540 412 L N 0.499 121.736 121.223 0.023 0.000 2.399 412 L HA 0.405 4.796 4.340 0.086 0.000 0.266 412 L C 0.420 177.278 176.870 -0.020 0.000 1.114 412 L CA -1.173 53.672 54.840 0.008 0.000 0.804 412 L CB 1.419 43.491 42.059 0.022 0.000 1.146 412 L HN 0.002 nan 8.230 nan 0.000 0.451 413 L N 2.567 123.768 121.223 -0.035 0.000 2.506 413 L HA 0.237 4.629 4.340 0.086 0.000 0.281 413 L C -0.346 176.436 176.870 -0.147 0.000 1.228 413 L CA 0.736 55.538 54.840 -0.064 0.000 0.850 413 L CB 0.934 42.962 42.059 -0.053 0.000 1.110 413 L HN 0.391 nan 8.230 nan 0.000 0.496 414 V N 5.675 125.479 119.914 -0.183 0.000 2.971 414 V HA 0.613 4.785 4.120 0.086 0.000 0.309 414 V C -2.400 173.518 176.094 -0.293 0.000 1.130 414 V CA -1.720 60.353 62.300 -0.378 0.000 0.964 414 V CB 2.373 33.969 31.823 -0.378 0.000 1.029 414 V HN 0.865 nan 8.190 nan 0.000 0.427 415 P HA 0.450 nan 4.420 nan 0.000 0.271 415 P C -1.322 175.883 177.300 -0.159 0.000 1.226 415 P CA 0.188 63.181 63.100 -0.178 0.000 0.765 415 P CB 0.273 31.904 31.700 -0.115 0.000 0.835 416 L N 2.017 123.184 121.223 -0.093 0.000 2.408 416 L HA 0.625 5.017 4.340 0.086 0.000 0.268 416 L C 0.262 177.124 176.870 -0.014 0.000 0.986 416 L CA -1.366 53.438 54.840 -0.059 0.000 0.820 416 L CB 2.059 44.106 42.059 -0.019 0.000 1.303 416 L HN 0.303 nan 8.230 nan 0.000 0.411 417 A N 4.361 127.189 122.820 0.014 0.000 2.565 417 A HA 0.349 4.721 4.320 0.086 0.000 0.237 417 A C -2.191 175.413 177.584 0.035 0.000 1.053 417 A CA -0.504 51.558 52.037 0.041 0.000 0.755 417 A CB -0.700 18.350 19.000 0.084 0.000 0.980 417 A HN 0.410 nan 8.150 nan 0.000 0.506 418 P HA 0.253 nan 4.420 nan 0.000 0.273 418 P C -2.672 174.605 177.300 -0.038 0.000 1.250 418 P CA -1.453 61.644 63.100 -0.005 0.000 0.793 418 P CB -0.629 31.068 31.700 -0.006 0.000 1.011 419 P HA 0.127 nan 4.420 nan 0.000 0.267 419 P C -0.033 177.139 177.300 -0.214 0.000 1.200 419 P CA 0.414 63.436 63.100 -0.130 0.000 0.772 419 P CB 0.118 31.748 31.700 -0.116 0.000 0.855 420 I N 2.059 122.450 120.570 -0.299 0.000 2.556 420 I HA 0.441 4.663 4.170 0.086 0.000 0.284 420 I C 1.229 176.935 176.117 -0.684 0.000 1.114 420 I CA 1.022 62.011 61.300 -0.519 0.000 1.418 420 I CB -0.227 37.502 38.000 -0.452 0.000 1.394 420 I HN 0.576 nan 8.210 nan 0.000 0.552 421 G N 7.006 115.065 108.800 -1.235 0.000 2.359 421 G HA2 0.060 4.072 3.960 0.086 0.000 0.303 421 G HA3 0.060 4.072 3.960 0.086 0.000 0.303 421 G C -3.119 171.404 174.900 -0.628 0.000 1.293 421 G CA -0.990 43.450 45.100 -1.100 0.000 0.964 421 G HN 0.454 nan 8.290 nan 0.000 0.531 422 P HA 0.702 nan 4.420 nan 0.000 0.276 422 P C -1.000 175.916 177.300 -0.639 0.000 1.261 422 P CA -0.272 62.587 63.100 -0.403 0.000 0.800 422 P CB 0.613 32.208 31.700 -0.175 0.000 1.066 423 F N -1.098 118.798 119.950 -0.089 0.000 2.523 423 F HA 0.398 4.977 4.527 0.086 0.000 0.329 423 F C 0.879 176.717 175.800 0.062 0.000 1.061 423 F CA -1.014 56.995 58.000 0.015 0.000 0.967 423 F CB 0.812 39.845 39.000 0.055 0.000 1.218 423 F HN 0.032 nan 8.300 nan 0.000 0.480 424 L N 2.223 123.645 121.223 0.333 0.000 2.472 424 L HA 0.275 4.667 4.340 0.086 0.000 0.260 424 L C -2.162 174.820 176.870 0.187 0.000 1.209 424 L CA -1.786 53.189 54.840 0.224 0.000 0.817 424 L CB 0.081 42.276 42.059 0.226 0.000 1.106 424 L HN 0.308 nan 8.230 nan 0.000 0.479 425 P HA 0.022 nan 4.420 nan 0.000 0.262 425 P C 0.605 177.953 177.300 0.080 0.000 1.182 425 P CA 0.891 64.040 63.100 0.081 0.000 0.761 425 P CB 0.551 32.284 31.700 0.054 0.000 0.795 426 G N 1.812 110.646 108.800 0.055 0.000 2.176 426 G HA2 -0.247 3.765 3.960 0.086 0.000 0.253 426 G HA3 -0.247 3.765 3.960 0.086 0.000 0.253 426 G C 0.060 175.006 174.900 0.077 0.000 0.979 426 G CA -0.238 44.888 45.100 0.043 0.000 0.641 426 G HN 0.550 nan 8.290 nan 0.000 0.530 427 E N -0.102 120.171 120.200 0.123 0.000 2.277 427 E HA 0.573 4.975 4.350 0.086 0.000 0.274 427 E C 0.255 176.827 176.600 -0.045 0.000 1.022 427 E CA -0.136 56.360 56.400 0.161 0.000 0.853 427 E CB 2.191 32.124 29.700 0.389 0.000 1.086 427 E HN 0.798 nan 8.360 nan 0.000 0.397 428 V N 0.268 120.109 119.914 -0.122 0.000 3.007 428 V HA 0.440 4.612 4.120 0.086 0.000 0.311 428 V C -0.710 175.189 176.094 -0.326 0.000 1.120 428 V CA -1.336 60.740 62.300 -0.373 0.000 0.980 428 V CB 1.437 33.201 31.823 -0.098 0.000 1.033 428 V HN 0.552 nan 8.190 nan 0.000 0.429 429 L N 3.152 124.086 121.223 -0.483 0.000 2.453 429 L HA 0.457 4.848 4.340 0.086 0.000 0.272 429 L C -0.159 176.767 176.870 0.093 0.000 1.182 429 L CA 0.174 55.012 54.840 -0.003 0.000 0.858 429 L CB 0.827 42.919 42.059 0.055 0.000 1.120 429 L HN 0.835 nan 8.230 nan 0.000 0.474 430 L N 6.151 127.479 121.223 0.174 0.000 2.331 430 L HA 0.415 4.806 4.340 0.086 0.000 0.278 430 L C -0.296 176.652 176.870 0.131 0.000 1.106 430 L CA 0.378 55.263 54.840 0.075 0.000 0.824 430 L CB 0.461 42.531 42.059 0.019 0.000 1.142 430 L HN 0.657 nan 8.230 nan 0.000 0.443 431 R N 4.692 125.215 120.500 0.038 0.000 2.393 431 R HA 0.447 4.839 4.340 0.086 0.000 0.315 431 R C -1.365 174.926 176.300 -0.014 0.000 0.952 431 R CA -0.427 55.761 56.100 0.147 0.000 0.842 431 R CB 1.154 31.556 30.300 0.170 0.000 1.163 431 R HN 0.430 nan 8.270 nan 0.000 0.450 432 F N 2.053 122.067 119.950 0.106 0.000 2.408 432 F HA 0.426 5.004 4.527 0.085 0.000 0.344 432 F C 0.749 176.615 175.800 0.110 0.000 1.112 432 F CA -0.421 57.619 58.000 0.067 0.000 1.096 432 F CB 1.262 40.237 39.000 -0.041 0.000 1.129 432 F HN 0.216 nan 8.300 nan 0.000 0.486 433 R N 1.682 122.333 120.500 0.252 0.000 2.562 433 R HA 0.648 5.040 4.340 0.086 0.000 0.298 433 R C -0.681 175.613 176.300 -0.010 0.000 0.961 433 R CA -0.284 55.861 56.100 0.076 0.000 0.881 433 R CB 1.890 32.149 30.300 -0.068 0.000 1.159 433 R HN 0.787 nan 8.270 nan 0.000 0.450 434 T N 1.614 115.940 114.554 -0.379 0.000 2.693 434 T HA 0.564 4.965 4.350 0.086 0.000 0.278 434 T C -1.827 172.363 174.700 -0.850 0.000 0.994 434 T CA -0.466 61.423 62.100 -0.352 0.000 1.033 434 T CB 0.757 69.499 68.868 -0.210 0.000 1.342 434 T HN 0.421 nan 8.240 nan 0.000 0.538 435 Y N 0.485 120.669 120.300 -0.192 0.000 2.421 435 Y HA 0.597 5.195 4.550 0.080 0.000 0.339 435 Y C 0.082 175.679 175.900 -0.506 0.000 0.996 435 Y CA -0.926 56.944 58.100 -0.382 0.000 1.046 435 Y CB 1.774 40.031 38.460 -0.338 0.000 1.226 435 Y HN 0.484 nan 8.280 nan 0.000 0.445 436 M N 2.716 121.901 119.600 -0.692 0.000 2.409 436 M HA 0.463 4.995 4.480 0.086 0.000 0.329 436 M C 0.099 176.169 176.300 -0.384 0.000 1.180 436 M CA -0.672 54.085 55.300 -0.905 0.000 1.053 436 M CB 1.280 32.942 32.600 -1.564 0.000 1.586 436 M HN 0.532 nan 8.290 nan 0.000 0.461 437 R N 2.364 122.763 120.500 -0.168 0.000 2.288 437 R HA 0.101 4.493 4.340 0.086 0.000 0.330 437 R C -0.767 175.484 176.300 -0.081 0.000 1.069 437 R CA 0.030 56.092 56.100 -0.064 0.000 0.941 437 R CB 0.485 30.813 30.300 0.047 0.000 0.998 437 R HN 0.661 nan 8.270 nan 0.000 0.452 438 Q N 5.840 125.583 119.800 -0.095 0.000 2.290 438 Q HA 0.344 4.736 4.340 0.086 0.000 0.259 438 Q C -0.396 175.619 176.000 0.026 0.000 0.941 438 Q CA -0.725 55.048 55.803 -0.050 0.000 0.912 438 Q CB 1.057 29.741 28.738 -0.090 0.000 1.244 438 Q HN 0.723 nan 8.270 nan 0.000 0.441 439 I N -0.365 120.268 120.570 0.105 0.000 3.076 439 I HA 0.721 4.942 4.170 0.086 0.000 0.313 439 I C -0.536 175.722 176.117 0.235 0.000 1.053 439 I CA -0.742 60.641 61.300 0.137 0.000 1.048 439 I CB 2.040 40.119 38.000 0.132 0.000 1.264 439 I HN 0.526 nan 8.210 nan 0.000 0.498 440 D N 0.073 120.581 120.400 0.181 0.000 2.792 440 D HA 0.192 4.884 4.640 0.086 0.000 0.335 440 D C -1.296 175.060 176.300 0.095 0.000 1.353 440 D CA -0.369 53.749 54.000 0.197 0.000 0.839 440 D CB 2.306 43.193 40.800 0.144 0.000 1.396 440 D HN 0.651 nan 8.370 nan 0.000 0.479 441 T N 0.823 115.421 114.554 0.073 0.000 2.853 441 T HA 0.426 4.828 4.350 0.086 0.000 0.298 441 T C 0.827 175.546 174.700 0.032 0.000 0.978 441 T CA 0.562 62.684 62.100 0.037 0.000 1.152 441 T CB 0.737 69.621 68.868 0.027 0.000 0.914 441 T HN 0.625 nan 8.240 nan 0.000 0.539 442 A N 2.361 125.194 122.820 0.023 0.000 2.715 442 A HA -0.169 4.203 4.320 0.086 0.000 0.301 442 A C 0.290 177.885 177.584 0.018 0.000 1.515 442 A CA 1.090 53.137 52.037 0.017 0.000 0.816 442 A CB -1.761 17.246 19.000 0.012 0.000 1.004 442 A HN 0.848 nan 8.150 nan 0.000 0.483 443 D N -2.347 118.069 120.400 0.026 0.000 2.654 443 D HA 0.777 5.469 4.640 0.086 0.000 0.231 443 D C -0.657 175.659 176.300 0.027 0.000 1.239 443 D CA 0.867 54.879 54.000 0.021 0.000 0.790 443 D CB 1.750 42.561 40.800 0.019 0.000 1.480 443 D HN 1.257 nan 8.370 nan 0.000 0.442 444 A N 0.733 123.558 122.820 0.009 0.000 2.517 444 A HA 0.869 5.240 4.320 0.086 0.000 0.297 444 A C -1.524 176.045 177.584 -0.025 0.000 1.050 444 A CA -0.030 52.008 52.037 0.002 0.000 0.694 444 A CB 1.500 20.503 19.000 0.005 0.000 1.277 444 A HN 0.787 nan 8.150 nan 0.000 0.400 445 A N 0.801 123.597 122.820 -0.041 0.000 2.539 445 A HA 0.916 5.288 4.320 0.086 0.000 0.296 445 A C 0.035 177.555 177.584 -0.107 0.000 1.073 445 A CA -0.056 51.936 52.037 -0.074 0.000 0.700 445 A CB 1.100 20.061 19.000 -0.065 0.000 1.296 445 A HN 2.537 nan 8.150 nan 0.000 0.405 446 A N 0.586 123.316 122.820 -0.150 0.000 2.477 446 A HA 0.543 4.914 4.320 0.086 0.000 0.246 446 A C 0.019 177.529 177.584 -0.123 0.000 1.078 446 A CA 0.367 52.299 52.037 -0.175 0.000 0.770 446 A CB -0.023 18.775 19.000 -0.338 0.000 1.011 446 A HN 0.890 nan 8.150 nan 0.000 0.494 447 E N 1.732 121.847 120.200 -0.142 0.000 2.224 447 E HA 0.575 4.977 4.350 0.086 0.000 0.265 447 E C -0.118 176.336 176.600 -0.244 0.000 0.878 447 E CA -0.151 56.141 56.400 -0.180 0.000 0.759 447 E CB 1.494 30.998 29.700 -0.326 0.000 1.164 447 E HN 0.920 nan 8.360 nan 0.000 0.414 448 A N 4.693 127.450 122.820 -0.104 0.000 2.498 448 A HA 0.411 4.782 4.320 0.086 0.000 0.239 448 A C -0.160 177.128 177.584 -0.494 0.000 1.068 448 A CA 0.034 51.870 52.037 -0.336 0.000 0.766 448 A CB 0.040 18.960 19.000 -0.134 0.000 1.003 448 A HN 0.756 nan 8.150 nan 0.000 0.497 449 I N 0.933 121.158 120.570 -0.575 0.000 2.722 449 I HA 0.424 4.646 4.170 0.086 0.000 0.295 449 I C -1.641 174.315 176.117 -0.268 0.000 1.161 449 I CA -0.690 60.346 61.300 -0.441 0.000 1.032 449 I CB 2.141 39.730 38.000 -0.685 0.000 1.244 449 I HN 0.612 nan 8.210 nan 0.000 0.421 450 D N 5.651 125.962 120.400 -0.147 0.000 2.350 450 D HA 0.649 5.341 4.640 0.086 0.000 0.238 450 D C -1.156 174.864 176.300 -0.466 0.000 0.989 450 D CA 0.009 53.972 54.000 -0.062 0.000 0.921 450 D CB 2.180 43.042 40.800 0.102 0.000 1.297 450 D HN 0.716 nan 8.370 nan 0.000 0.490 451 C N -1.493 117.635 119.300 -0.287 0.000 3.171 451 C HA 0.845 5.357 4.460 0.086 0.000 0.308 451 C C 1.340 176.446 174.990 0.193 0.000 1.334 451 C CA -0.590 58.173 59.018 -0.426 0.000 1.473 451 C CB 0.876 28.317 27.740 -0.498 0.000 1.866 451 C HN 0.617 nan 8.230 nan 0.000 0.465 452 A N 0.908 124.000 122.820 0.454 0.000 2.016 452 A HA 0.444 4.815 4.320 0.086 0.000 0.217 452 A C 0.568 178.410 177.584 0.429 0.000 1.162 452 A CA 0.990 53.373 52.037 0.577 0.000 0.662 452 A CB -0.289 19.052 19.000 0.569 0.000 0.812 452 A HN 0.844 nan 8.150 nan 0.000 0.450 453 L N -0.237 121.058 121.223 0.120 0.000 2.445 453 L HA 0.376 4.768 4.340 0.086 0.000 0.262 453 L C -2.682 173.867 176.870 -0.535 0.000 0.974 453 L CA -2.378 52.317 54.840 -0.242 0.000 0.822 453 L CB 2.659 44.776 42.059 0.097 0.000 1.339 453 L HN -0.063 nan 8.230 nan 0.000 0.409 454 P HA -0.023 nan 4.420 nan 0.000 0.271 454 P C -0.240 176.862 177.300 -0.331 0.000 1.233 454 P CA -0.169 62.525 63.100 -0.676 0.000 0.789 454 P CB 1.017 32.208 31.700 -0.849 0.000 0.951 455 Q N 1.140 120.818 119.800 -0.204 0.000 2.170 455 Q HA -0.213 4.179 4.340 0.086 0.000 0.203 455 Q C 1.716 177.704 176.000 -0.020 0.000 0.976 455 Q CA 2.031 57.792 55.803 -0.069 0.000 0.858 455 Q CB -0.687 28.029 28.738 -0.036 0.000 0.907 455 Q HN 0.396 nan 8.270 nan 0.000 0.433 456 E N -0.875 119.287 120.200 -0.065 0.000 2.204 456 E HA -0.100 4.302 4.350 0.086 0.000 0.195 456 E C 1.403 178.133 176.600 0.217 0.000 0.990 456 E CA 1.018 57.439 56.400 0.035 0.000 0.821 456 E CB -0.207 29.478 29.700 -0.025 0.000 0.750 456 E HN 0.484 nan 8.360 nan 0.000 0.477 457 F N -0.834 119.063 119.950 -0.089 0.000 2.335 457 F HA -0.091 4.489 4.527 0.088 0.000 0.296 457 F C 2.030 177.872 175.800 0.070 0.000 1.091 457 F CA -0.112 57.836 58.000 -0.088 0.000 1.399 457 F CB 0.157 39.104 39.000 -0.089 0.000 1.067 457 F HN -0.089 nan 8.300 nan 0.000 0.520 458 V N 0.336 120.424 119.914 0.289 0.000 2.255 458 V HA -0.332 3.840 4.120 0.086 0.000 0.247 458 V C 2.385 178.595 176.094 0.193 0.000 1.051 458 V CA 2.419 64.871 62.300 0.253 0.000 1.018 458 V CB -0.933 30.974 31.823 0.141 0.000 0.641 458 V HN 0.410 nan 8.190 nan 0.000 0.445 459 S N -1.055 114.723 115.700 0.132 0.000 2.406 459 S HA -0.215 4.307 4.470 0.086 0.000 0.228 459 S C 1.855 176.498 174.600 0.072 0.000 1.020 459 S CA 0.960 59.204 58.200 0.072 0.000 0.965 459 S CB -0.669 62.556 63.200 0.041 0.000 0.798 459 S HN 0.740 nan 8.310 nan 0.000 0.488 460 W N 1.832 123.074 121.300 -0.097 0.000 2.333 460 W HA -0.197 4.514 4.660 0.086 0.000 0.316 460 W C 1.546 177.914 176.519 -0.251 0.000 1.215 460 W CA 1.329 58.540 57.345 -0.224 0.000 1.278 460 W CB -0.637 28.614 29.460 -0.348 0.000 1.154 460 W HN 0.376 nan 8.180 nan 0.000 0.486 461 F N 0.946 120.959 119.950 0.105 0.000 2.146 461 F HA -0.135 4.443 4.527 0.086 0.000 0.298 461 F C 2.795 178.518 175.800 -0.129 0.000 1.096 461 F CA 1.564 59.562 58.000 -0.004 0.000 1.275 461 F CB -1.151 37.953 39.000 0.173 0.000 1.008 461 F HN -0.115 nan 8.300 nan 0.000 0.480 462 A N -0.590 122.290 122.820 0.100 0.000 1.940 462 A HA -0.179 4.193 4.320 0.086 0.000 0.219 462 A C 2.285 179.793 177.584 -0.126 0.000 1.176 462 A CA 2.156 54.189 52.037 -0.006 0.000 0.631 462 A CB -0.912 18.088 19.000 -0.000 0.000 0.814 462 A HN 0.316 nan 8.150 nan 0.000 0.446 463 S N -0.492 115.081 115.700 -0.212 0.000 2.446 463 S HA -0.055 4.467 4.470 0.086 0.000 0.225 463 S C 1.678 176.024 174.600 -0.423 0.000 1.016 463 S CA 1.185 59.219 58.200 -0.276 0.000 0.943 463 S CB -0.302 62.739 63.200 -0.266 0.000 0.786 463 S HN 0.746 nan 8.310 nan 0.000 0.508 464 N N 1.218 119.525 118.700 -0.655 0.000 2.368 464 N HA 0.261 5.053 4.740 0.086 0.000 0.176 464 N C 0.692 175.778 175.510 -0.707 0.000 1.021 464 N CA 0.592 53.066 53.050 -0.960 0.000 0.888 464 N CB -0.113 37.209 38.487 -1.942 0.000 0.995 464 N HN 0.297 nan 8.380 nan 0.000 0.437 465 A N 0.162 122.721 122.820 -0.435 0.000 2.511 465 A HA -0.229 4.142 4.320 0.086 0.000 0.297 465 A C -0.386 177.130 177.584 -0.113 0.000 1.476 465 A CA 0.334 52.253 52.037 -0.196 0.000 0.757 465 A CB -2.527 16.396 19.000 -0.129 0.000 1.072 465 A HN 0.251 nan 8.150 nan 0.000 0.413 466 F N 0.171 120.155 119.950 0.056 0.000 2.545 466 F HA 0.278 4.856 4.527 0.086 0.000 0.348 466 F C 1.609 177.456 175.800 0.078 0.000 1.163 466 F CA 1.035 59.087 58.000 0.087 0.000 1.331 466 F CB 0.343 39.453 39.000 0.183 0.000 1.138 466 F HN 0.293 nan 8.300 nan 0.000 0.602 467 T N 3.335 118.061 114.554 0.287 0.000 2.814 467 T HA 0.440 4.842 4.350 0.086 0.000 0.297 467 T C -0.000 174.761 174.700 0.102 0.000 0.956 467 T CA -0.642 61.539 62.100 0.136 0.000 1.123 467 T CB 0.408 69.318 68.868 0.070 0.000 0.902 467 T HN 0.506 nan 8.240 nan 0.000 0.528 468 V N 1.912 121.808 119.914 -0.029 0.000 2.973 468 V HA 0.669 4.840 4.120 0.086 0.000 0.314 468 V C -0.409 175.284 176.094 -0.668 0.000 1.066 468 V CA -0.928 61.214 62.300 -0.264 0.000 1.021 468 V CB 1.412 33.192 31.823 -0.072 0.000 1.076 468 V HN 0.834 nan 8.190 nan 0.000 0.462 469 Q N 0.651 119.602 119.800 -1.415 0.000 2.484 469 Q HA 0.594 4.986 4.340 0.086 0.000 0.285 469 Q C 0.047 175.597 176.000 -0.750 0.000 1.097 469 Q CA -0.285 54.858 55.803 -1.099 0.000 0.802 469 Q CB 2.265 30.119 28.738 -1.472 0.000 1.444 469 Q HN 1.108 nan 8.270 nan 0.000 0.429 470 S N 0.473 115.950 115.700 -0.372 0.000 4.114 470 S HA -0.297 4.225 4.470 0.086 0.000 0.618 470 S C 0.319 174.887 174.600 -0.054 0.000 1.937 470 S CA 1.874 59.993 58.200 -0.134 0.000 4.228 470 S CB -0.653 62.541 63.200 -0.009 0.000 0.216 470 S HN 0.846 nan 8.310 nan 0.000 0.528 471 E N 0.707 120.925 120.200 0.030 0.000 2.767 471 E HA 0.619 5.021 4.350 0.086 0.000 0.192 471 E C -0.561 176.055 176.600 0.028 0.000 0.938 471 E CA 0.633 57.059 56.400 0.044 0.000 1.312 471 E CB 1.644 31.384 29.700 0.068 0.000 1.072 471 E HN 0.896 nan 8.360 nan 0.000 0.511 472 A N 0.282 123.131 122.820 0.048 0.000 2.517 472 A HA 0.545 4.917 4.320 0.086 0.000 0.296 472 A C -2.046 175.498 177.584 -0.066 0.000 0.983 472 A CA -0.817 51.146 52.037 -0.123 0.000 0.634 472 A CB 0.560 19.279 19.000 -0.468 0.000 1.341 472 A HN 0.050 nan 8.150 nan 0.000 0.438 473 L N 0.927 121.999 121.223 -0.250 0.000 2.329 473 L HA 0.626 5.018 4.340 0.086 0.000 0.279 473 L C -0.555 176.114 176.870 -0.334 0.000 1.014 473 L CA -0.898 53.707 54.840 -0.393 0.000 0.814 473 L CB 1.718 43.468 42.059 -0.516 0.000 1.257 473 L HN 0.737 nan 8.230 nan 0.000 0.424 474 L N 4.713 125.724 121.223 -0.354 0.000 2.290 474 L HA 0.500 4.892 4.340 0.086 0.000 0.284 474 L C -0.804 175.958 176.870 -0.181 0.000 1.078 474 L CA 0.369 55.038 54.840 -0.285 0.000 0.815 474 L CB 0.523 42.359 42.059 -0.372 0.000 1.162 474 L HN 0.401 nan 8.230 nan 0.000 0.435 475 L N 5.161 126.348 121.223 -0.060 0.000 2.319 475 L HA 0.666 5.058 4.340 0.086 0.000 0.267 475 L C -0.169 176.748 176.870 0.078 0.000 1.011 475 L CA -0.991 53.866 54.840 0.028 0.000 0.818 475 L CB 1.888 44.035 42.059 0.147 0.000 1.316 475 L HN 0.548 nan 8.230 nan 0.000 0.432 476 R N 0.307 120.836 120.500 0.048 0.000 2.599 476 R HA 0.417 4.809 4.340 0.086 0.000 0.295 476 R C -1.688 174.550 176.300 -0.104 0.000 0.963 476 R CA -0.727 55.355 56.100 -0.030 0.000 0.883 476 R CB 2.294 32.555 30.300 -0.064 0.000 1.171 476 R HN 0.405 nan 8.270 nan 0.000 0.450 477 Y N 3.515 123.477 120.300 -0.563 0.000 2.331 477 Y HA 0.411 5.013 4.550 0.087 0.000 0.338 477 Y C -0.658 174.867 175.900 -0.626 0.000 0.976 477 Y CA -0.617 56.952 58.100 -0.884 0.000 1.137 477 Y CB 0.765 38.191 38.460 -1.723 0.000 1.172 477 Y HN 0.405 nan 8.280 nan 0.000 0.478 478 R N 5.162 125.200 120.500 -0.769 0.000 2.725 478 R HA 0.307 4.699 4.340 0.086 0.000 0.277 478 R C -1.371 174.604 176.300 -0.543 0.000 0.987 478 R CA -0.832 54.951 56.100 -0.528 0.000 0.901 478 R CB 1.436 31.551 30.300 -0.308 0.000 1.207 478 R HN 0.747 nan 8.270 nan 0.000 0.463 479 N N 1.811 120.280 118.700 -0.385 0.000 2.411 479 N HA -0.015 4.776 4.740 0.086 0.000 0.259 479 N C 0.655 176.046 175.510 -0.197 0.000 1.103 479 N CA 0.309 53.188 53.050 -0.284 0.000 0.954 479 N CB 1.611 39.978 38.487 -0.200 0.000 1.085 479 N HN 0.721 nan 8.380 nan 0.000 0.485 480 T N 1.401 115.849 114.554 -0.176 0.000 2.995 480 T HA -0.123 4.278 4.350 0.086 0.000 0.269 480 T C 1.796 176.442 174.700 -0.091 0.000 1.091 480 T CA 0.417 62.443 62.100 -0.125 0.000 1.128 480 T CB 0.021 68.824 68.868 -0.108 0.000 0.891 480 T HN 0.371 nan 8.240 nan 0.000 0.492 481 L N 2.565 123.737 121.223 -0.085 0.000 2.068 481 L HA 0.101 4.493 4.340 0.086 0.000 0.204 481 L C 2.704 179.540 176.870 -0.057 0.000 1.076 481 L CA 2.354 57.157 54.840 -0.062 0.000 0.753 481 L CB -1.049 40.978 42.059 -0.053 0.000 0.910 481 L HN 0.515 nan 8.230 nan 0.000 0.439 482 T N -4.080 110.436 114.554 -0.064 0.000 3.043 482 T HA 0.254 4.656 4.350 0.086 0.000 0.263 482 T C 1.579 176.244 174.700 -0.060 0.000 1.094 482 T CA 0.572 62.639 62.100 -0.055 0.000 1.127 482 T CB -0.177 68.659 68.868 -0.053 0.000 0.905 482 T HN 0.658 nan 8.240 nan 0.000 0.490 483 G N 0.751 109.504 108.800 -0.079 0.000 2.175 483 G HA2 -0.271 3.741 3.960 0.086 0.000 0.244 483 G HA3 -0.271 3.741 3.960 0.086 0.000 0.244 483 G C -0.023 174.825 174.900 -0.088 0.000 0.982 483 G CA 0.173 45.225 45.100 -0.079 0.000 0.641 483 G HN 0.886 nan 8.290 nan 0.000 0.527 484 Q N 0.728 120.472 119.800 -0.093 0.000 2.297 484 Q HA 0.579 4.970 4.340 0.086 0.000 0.267 484 Q C 0.544 176.473 176.000 -0.118 0.000 1.006 484 Q CA -0.170 55.583 55.803 -0.083 0.000 0.896 484 Q CB 0.337 29.035 28.738 -0.067 0.000 1.186 484 Q HN 0.421 nan 8.270 nan 0.000 0.392 485 L N 6.316 127.485 121.223 -0.090 0.000 2.313 485 L HA 0.095 4.487 4.340 0.086 0.000 0.282 485 L C 0.662 177.484 176.870 -0.081 0.000 1.092 485 L CA -0.143 54.631 54.840 -0.109 0.000 0.831 485 L CB 0.439 42.457 42.059 -0.068 0.000 1.159 485 L HN 0.824 nan 8.230 nan 0.000 0.442 486 L N 4.515 125.649 121.223 -0.149 0.000 2.145 486 L HA 0.198 4.590 4.340 0.086 0.000 0.201 486 L C 0.122 177.059 176.870 0.113 0.000 1.075 486 L CA 0.717 55.538 54.840 -0.033 0.000 0.773 486 L CB 0.097 42.122 42.059 -0.057 0.000 0.936 486 L HN 0.553 nan 8.230 nan 0.000 0.451 487 F N -1.725 118.233 119.950 0.014 0.000 2.779 487 F HA 0.532 5.110 4.527 0.086 0.000 0.316 487 F C -1.094 174.716 175.800 0.016 0.000 1.164 487 F CA -1.394 56.600 58.000 -0.011 0.000 0.924 487 F CB 1.038 39.964 39.000 -0.123 0.000 1.348 487 F HN -0.090 nan 8.300 nan 0.000 0.467 488 E N 0.619 121.052 120.200 0.388 0.000 2.263 488 E HA 0.766 5.168 4.350 0.086 0.000 0.264 488 E C -1.166 175.677 176.600 0.406 0.000 0.923 488 E CA -0.908 55.678 56.400 0.310 0.000 0.802 488 E CB 2.401 32.212 29.700 0.184 0.000 1.228 488 E HN 1.115 nan 8.360 nan 0.000 0.417 489 C N -0.274 119.213 119.300 0.311 0.000 3.288 489 C HA 0.692 5.204 4.460 0.086 0.000 0.318 489 C C -1.103 173.947 174.990 0.100 0.000 1.356 489 C CA -1.182 57.979 59.018 0.239 0.000 1.359 489 C CB 0.900 28.850 27.740 0.350 0.000 1.688 489 C HN 0.845 nan 8.230 nan 0.000 0.467 490 K N 0.886 121.306 120.400 0.033 0.000 2.307 490 K HA 0.618 4.990 4.320 0.086 0.000 0.263 490 K C -1.070 175.419 176.600 -0.185 0.000 0.973 490 K CA -0.412 55.777 56.287 -0.164 0.000 0.846 490 K CB 1.617 33.903 32.500 -0.357 0.000 1.100 490 K HN 0.640 nan 8.250 nan 0.000 0.438 491 L N 5.105 126.199 121.223 -0.214 0.000 2.282 491 L HA 0.289 4.681 4.340 0.086 0.000 0.287 491 L C -1.246 175.439 176.870 -0.308 0.000 1.075 491 L CA -0.118 54.608 54.840 -0.190 0.000 0.839 491 L CB -0.287 41.686 42.059 -0.144 0.000 1.219 491 L HN 0.443 nan 8.230 nan 0.000 0.434 492 Y N 3.848 123.898 120.300 -0.416 0.000 2.497 492 Y HA 0.066 4.668 4.550 0.086 0.000 0.334 492 Y C 1.707 177.366 175.900 -0.402 0.000 1.199 492 Y CA 0.182 57.993 58.100 -0.481 0.000 1.425 492 Y CB 0.477 38.396 38.460 -0.903 0.000 1.291 492 Y HN 0.627 nan 8.280 nan 0.000 0.562 493 N N 1.743 120.380 118.700 -0.105 0.000 2.258 493 N HA -0.176 4.615 4.740 0.086 0.000 0.187 493 N C 0.848 176.190 175.510 -0.281 0.000 1.012 493 N CA 1.268 54.235 53.050 -0.138 0.000 0.870 493 N CB -0.122 38.328 38.487 -0.062 0.000 0.977 493 N HN 0.660 nan 8.380 nan 0.000 0.434 494 E N -0.412 119.604 120.200 -0.306 0.000 2.526 494 E HA 0.196 4.598 4.350 0.086 0.000 0.198 494 E C 0.918 177.549 176.600 0.051 0.000 1.091 494 E CA 0.343 56.524 56.400 -0.364 0.000 0.880 494 E CB -0.476 29.142 29.700 -0.138 0.000 0.873 494 E HN 0.367 nan 8.360 nan 0.000 0.527 495 G N 0.246 109.020 108.800 -0.043 0.000 2.165 495 G HA2 -0.260 3.751 3.960 0.086 0.000 0.226 495 G HA3 -0.260 3.751 3.960 0.086 0.000 0.226 495 G C -0.439 174.599 174.900 0.229 0.000 1.035 495 G CA 0.140 45.286 45.100 0.077 0.000 0.744 495 G HN 0.355 nan 8.290 nan 0.000 0.501 496 Y N -1.907 118.479 120.300 0.144 0.000 2.553 496 Y HA 0.821 5.423 4.550 0.087 0.000 0.347 496 Y C -0.281 175.787 175.900 0.280 0.000 1.019 496 Y CA -2.320 55.914 58.100 0.224 0.000 1.032 496 Y CB 1.322 39.893 38.460 0.184 0.000 1.284 496 Y HN 0.092 nan 8.280 nan 0.000 0.466 497 I N 2.958 123.762 120.570 0.390 0.000 2.377 497 I HA 0.713 4.935 4.170 0.086 0.000 0.293 497 I C -0.207 176.182 176.117 0.455 0.000 0.987 497 I CA -0.988 60.491 61.300 0.299 0.000 1.185 497 I CB 1.695 39.827 38.000 0.221 0.000 1.341 497 I HN 0.904 nan 8.210 nan 0.000 0.455 498 A N 7.055 130.145 122.820 0.449 0.000 2.325 498 A HA 0.887 5.259 4.320 0.086 0.000 0.333 498 A C -1.052 176.671 177.584 0.230 0.000 1.155 498 A CA -0.414 51.913 52.037 0.482 0.000 0.814 498 A CB 1.021 20.481 19.000 0.766 0.000 1.206 498 A HN 0.546 nan 8.150 nan 0.000 0.482 499 L N 0.662 121.967 121.223 0.135 0.000 2.381 499 L HA 0.510 4.902 4.340 0.086 0.000 0.268 499 L C 0.521 177.454 176.870 0.104 0.000 0.997 499 L CA -0.080 54.783 54.840 0.039 0.000 0.818 499 L CB 2.145 44.083 42.059 -0.203 0.000 1.310 499 L HN 0.653 nan 8.230 nan 0.000 0.416 500 S N 2.292 118.064 115.700 0.120 0.000 2.474 500 S HA 0.519 5.041 4.470 0.086 0.000 0.276 500 S C -1.318 173.399 174.600 0.195 0.000 1.227 500 S CA 0.010 58.295 58.200 0.142 0.000 1.050 500 S CB -0.170 63.103 63.200 0.121 0.000 0.939 500 S HN 0.458 nan 8.310 nan 0.000 0.490 501 Y N 3.143 123.455 120.300 0.020 0.000 2.399 501 Y HA 0.411 5.013 4.550 0.086 0.000 0.327 501 Y C -0.095 175.808 175.900 0.005 0.000 1.111 501 Y CA -0.814 57.295 58.100 0.015 0.000 1.047 501 Y CB 1.302 39.767 38.460 0.009 0.000 1.259 501 Y HN 0.497 nan 8.280 nan 0.000 0.434 502 S N 3.032 118.485 115.700 -0.411 0.000 2.539 502 S HA 0.270 4.792 4.470 0.086 0.000 0.221 502 S C 0.704 174.933 174.600 -0.618 0.000 0.987 502 S CA 0.177 58.136 58.200 -0.402 0.000 0.929 502 S CB 0.197 63.295 63.200 -0.171 0.000 0.832 502 S HN 0.947 nan 8.310 nan 0.000 0.492 503 G N 1.648 109.671 108.800 -1.295 0.000 2.634 503 G HA2 0.310 4.322 3.960 0.086 0.000 0.255 503 G HA3 0.310 4.322 3.960 0.086 0.000 0.255 503 G C 0.847 175.462 174.900 -0.475 0.000 1.205 503 G CA 0.068 44.703 45.100 -0.775 0.000 0.884 503 G HN 0.366 nan 8.290 nan 0.000 0.549 504 S N -0.127 115.474 115.700 -0.165 0.000 2.456 504 S HA 0.255 4.777 4.470 0.086 0.000 0.224 504 S C 1.273 175.888 174.600 0.025 0.000 1.035 504 S CA 0.429 58.588 58.200 -0.069 0.000 0.940 504 S CB 0.054 63.225 63.200 -0.047 0.000 0.799 504 S HN 0.905 nan 8.310 nan 0.000 0.508 505 G N 2.430 111.277 108.800 0.077 0.000 2.511 505 G HA2 0.595 4.607 3.960 0.086 0.000 0.316 505 G HA3 0.595 4.607 3.960 0.086 0.000 0.316 505 G C -2.953 172.030 174.900 0.139 0.000 1.210 505 G CA -2.072 43.078 45.100 0.085 0.000 0.969 505 G HN 0.169 nan 8.290 nan 0.000 0.492 506 P HA 0.125 nan 4.420 nan 0.000 0.266 506 P C -0.882 176.346 177.300 -0.120 0.000 1.193 506 P CA -0.051 63.036 63.100 -0.023 0.000 0.770 506 P CB 1.216 32.897 31.700 -0.033 0.000 0.836 507 L N 3.116 124.150 121.223 -0.315 0.000 2.404 507 L HA 0.430 4.822 4.340 0.086 0.000 0.272 507 L C -0.115 176.297 176.870 -0.764 0.000 0.980 507 L CA -0.134 54.373 54.840 -0.554 0.000 0.836 507 L CB 1.522 43.044 42.059 -0.895 0.000 1.238 507 L HN 0.489 nan 8.230 nan 0.000 0.408 508 T N 0.903 115.071 114.554 -0.643 0.000 2.943 508 T HA 0.762 5.163 4.350 0.086 0.000 0.284 508 T C -0.292 173.930 174.700 -0.796 0.000 1.015 508 T CA -0.388 61.378 62.100 -0.556 0.000 1.042 508 T CB 1.084 69.824 68.868 -0.213 0.000 1.055 508 T HN 0.243 nan 8.240 nan 0.000 0.500 509 F N 0.235 120.189 119.950 0.007 0.000 2.593 509 F HA 0.605 5.184 4.527 0.086 0.000 0.320 509 F C -2.349 173.526 175.800 0.125 0.000 1.060 509 F CA -2.724 55.332 58.000 0.093 0.000 0.940 509 F CB 0.987 40.089 39.000 0.168 0.000 1.268 509 F HN 0.401 nan 8.300 nan 0.000 0.475 510 P HA 0.104 nan 4.420 nan 0.000 0.267 510 P C 0.388 177.884 177.300 0.327 0.000 1.200 510 P CA -0.024 63.232 63.100 0.260 0.000 0.772 510 P CB 0.415 32.228 31.700 0.189 0.000 0.855 511 T N -3.298 111.396 114.554 0.233 0.000 3.145 511 T HA 0.050 4.452 4.350 0.086 0.000 0.255 511 T C 0.414 175.229 174.700 0.191 0.000 1.039 511 T CA -0.129 62.120 62.100 0.248 0.000 0.928 511 T CB -0.507 68.476 68.868 0.192 0.000 1.029 511 T HN 0.384 nan 8.240 nan 0.000 0.554 512 D N 0.784 121.250 120.400 0.109 0.000 2.491 512 D HA 0.292 4.984 4.640 0.086 0.000 0.228 512 D C 0.786 176.999 176.300 -0.144 0.000 1.183 512 D CA -0.530 53.471 54.000 0.002 0.000 0.827 512 D CB -0.141 40.654 40.800 -0.010 0.000 0.989 512 D HN 0.437 nan 8.370 nan 0.000 0.494 513 G N -0.019 108.599 108.800 -0.302 0.000 2.552 513 G HA2 0.593 4.604 3.960 0.086 0.000 0.318 513 G HA3 0.593 4.604 3.960 0.086 0.000 0.318 513 G C -0.618 173.923 174.900 -0.598 0.000 1.240 513 G CA -0.639 43.937 45.100 -0.873 0.000 1.002 513 G HN 0.106 nan 8.290 nan 0.000 0.493 514 I N -0.252 119.950 120.570 -0.612 0.000 2.569 514 I HA 0.387 4.609 4.170 0.086 0.000 0.296 514 I C -1.001 174.951 176.117 -0.276 0.000 1.028 514 I CA -1.000 60.154 61.300 -0.244 0.000 1.082 514 I CB 1.748 39.660 38.000 -0.146 0.000 1.264 514 I HN 0.258 nan 8.210 nan 0.000 0.429 515 F N 3.489 123.556 119.950 0.195 0.000 2.411 515 F HA 0.347 4.925 4.527 0.086 0.000 0.350 515 F C 0.784 176.577 175.800 -0.012 0.000 1.114 515 F CA -0.285 57.807 58.000 0.153 0.000 1.135 515 F CB 0.845 39.998 39.000 0.255 0.000 1.120 515 F HN 0.329 nan 8.300 nan 0.000 0.495 516 E N 2.197 122.458 120.200 0.102 0.000 2.187 516 E HA 0.413 4.815 4.350 0.086 0.000 0.268 516 E C -1.131 175.445 176.600 -0.041 0.000 0.896 516 E CA -0.962 55.430 56.400 -0.014 0.000 0.766 516 E CB 2.748 32.412 29.700 -0.059 0.000 1.142 516 E HN 0.247 nan 8.360 nan 0.000 0.408 517 V N 3.530 123.381 119.914 -0.104 0.000 2.555 517 V HA 0.001 4.173 4.120 0.086 0.000 0.286 517 V C 0.828 176.818 176.094 -0.175 0.000 1.044 517 V CA 0.205 62.399 62.300 -0.177 0.000 1.026 517 V CB 1.313 32.979 31.823 -0.262 0.000 0.981 517 V HN 0.629 nan 8.190 nan 0.000 0.480 518 V N 3.149 122.947 119.914 -0.193 0.000 2.806 518 V HA 0.266 4.437 4.120 0.086 0.000 0.239 518 V C 0.634 176.605 176.094 -0.205 0.000 1.113 518 V CA 1.051 63.254 62.300 -0.163 0.000 1.137 518 V CB 0.983 32.732 31.823 -0.124 0.000 0.865 518 V HN 0.818 nan 8.190 nan 0.000 0.482 519 S N -2.135 113.390 115.700 -0.292 0.000 2.565 519 S HA 0.408 4.930 4.470 0.086 0.000 0.274 519 S C -2.248 172.117 174.600 -0.392 0.000 1.144 519 S CA -0.878 57.150 58.200 -0.287 0.000 0.849 519 S CB 0.723 63.816 63.200 -0.178 0.000 1.103 519 S HN 0.257 nan 8.310 nan 0.000 0.455 520 W N 2.904 124.116 121.300 -0.146 0.000 2.181 520 W HA 0.472 5.184 4.660 0.086 0.000 0.335 520 W C 0.484 176.886 176.519 -0.194 0.000 1.310 520 W CA 0.087 57.337 57.345 -0.158 0.000 1.226 520 W CB 0.611 30.004 29.460 -0.111 0.000 1.155 520 W HN 0.557 nan 8.180 nan 0.000 0.565 521 V N 0.602 120.529 119.914 0.021 0.000 3.159 521 V HA 0.676 4.847 4.120 0.086 0.000 0.308 521 V C -2.742 173.359 176.094 0.011 0.000 1.190 521 V CA -3.420 58.824 62.300 -0.093 0.000 1.037 521 V CB 1.652 33.178 31.823 -0.496 0.000 1.060 521 V HN 0.256 nan 8.190 nan 0.000 0.437 522 P HA 0.372 nan 4.420 nan 0.000 0.274 522 P C 0.547 177.907 177.300 0.101 0.000 1.246 522 P CA -0.484 62.670 63.100 0.089 0.000 0.795 522 P CB 0.730 32.499 31.700 0.115 0.000 1.006 523 R N 1.322 121.892 120.500 0.117 0.000 2.105 523 R HA -0.110 4.282 4.340 0.086 0.000 0.239 523 R C 1.428 177.848 176.300 0.201 0.000 1.135 523 R CA 1.597 57.816 56.100 0.199 0.000 0.967 523 R CB -0.756 29.663 30.300 0.199 0.000 0.861 523 R HN 0.418 nan 8.270 nan 0.000 0.442 524 L N 0.410 121.726 121.223 0.154 0.000 2.610 524 L HA 0.015 4.407 4.340 0.086 0.000 0.232 524 L C 0.528 177.480 176.870 0.137 0.000 1.149 524 L CA -0.361 54.559 54.840 0.133 0.000 0.872 524 L CB -0.313 41.799 42.059 0.088 0.000 0.992 524 L HN 0.163 nan 8.230 nan 0.000 0.447 525 Y N 1.860 122.182 120.300 0.037 0.000 2.717 525 Y HA 0.001 4.603 4.550 0.086 0.000 0.330 525 Y C 0.682 176.603 175.900 0.035 0.000 1.217 525 Y CA -0.188 57.925 58.100 0.022 0.000 1.506 525 Y CB 0.336 38.792 38.460 -0.008 0.000 1.268 525 Y HN 0.075 nan 8.280 nan 0.000 0.561 526 Q N 5.776 125.320 119.800 -0.427 0.000 2.303 526 Q HA 0.415 4.806 4.340 0.086 0.000 0.257 526 Q C -1.675 174.186 176.000 -0.231 0.000 0.941 526 Q CA -0.327 55.347 55.803 -0.215 0.000 0.931 526 Q CB 0.697 29.333 28.738 -0.171 0.000 1.215 526 Q HN 0.822 nan 8.270 nan 0.000 0.437 527 L N 2.446 123.695 121.223 0.044 0.000 2.418 527 L HA 0.614 5.006 4.340 0.086 0.000 0.265 527 L C 0.182 177.101 176.870 0.081 0.000 1.143 527 L CA -0.912 54.013 54.840 0.142 0.000 0.809 527 L CB 1.085 43.255 42.059 0.186 0.000 1.124 527 L HN 0.805 nan 8.230 nan 0.000 0.456 528 A N 2.254 125.137 122.820 0.106 0.000 2.520 528 A HA 0.250 4.622 4.320 0.086 0.000 0.245 528 A C 0.372 178.021 177.584 0.108 0.000 1.072 528 A CA -0.109 51.983 52.037 0.093 0.000 0.761 528 A CB -0.090 18.975 19.000 0.107 0.000 1.004 528 A HN 0.699 nan 8.150 nan 0.000 0.499 529 S N -0.017 115.741 115.700 0.096 0.000 2.600 529 S HA 0.454 4.976 4.470 0.086 0.000 0.265 529 S C 0.512 175.195 174.600 0.139 0.000 1.325 529 S CA 0.009 58.279 58.200 0.117 0.000 1.002 529 S CB 1.006 64.269 63.200 0.104 0.000 0.921 529 S HN 1.373 nan 8.310 nan 0.000 0.554 530 V N -1.188 118.831 119.914 0.175 0.000 3.103 530 V HA 1.094 5.265 4.120 0.086 0.000 0.318 530 V C 0.217 176.466 176.094 0.259 0.000 1.114 530 V CA -0.471 61.945 62.300 0.193 0.000 1.020 530 V CB 1.389 33.309 31.823 0.162 0.000 1.085 530 V HN 0.979 nan 8.190 nan 0.000 0.446 531 G N -0.119 108.809 108.800 0.214 0.000 2.645 531 G HA2 0.543 4.555 3.960 0.086 0.000 0.292 531 G HA3 0.543 4.555 3.960 0.086 0.000 0.292 531 G C -0.990 173.988 174.900 0.130 0.000 1.415 531 G CA -0.100 45.136 45.100 0.228 0.000 0.785 531 G HN 1.233 nan 8.290 nan 0.000 0.483 532 S N -0.985 114.786 115.700 0.118 0.000 2.564 532 S HA 0.215 4.737 4.470 0.086 0.000 0.278 532 S C 1.482 176.109 174.600 0.045 0.000 1.333 532 S CA -0.607 57.618 58.200 0.041 0.000 1.048 532 S CB 0.412 63.639 63.200 0.044 0.000 0.900 532 S HN 0.443 nan 8.310 nan 0.000 0.505 533 L N 3.214 124.453 121.223 0.027 0.000 2.465 533 L HA 0.135 4.527 4.340 0.086 0.000 0.224 533 L C 1.339 178.225 176.870 0.026 0.000 1.145 533 L CA 0.259 55.120 54.840 0.036 0.000 0.834 533 L CB -0.610 41.471 42.059 0.036 0.000 0.944 533 L HN 0.724 nan 8.230 nan 0.000 0.451 534 A N 0.062 122.893 122.820 0.019 0.000 2.310 534 A HA 0.332 4.703 4.320 0.086 0.000 0.300 534 A C 1.172 178.769 177.584 0.021 0.000 1.269 534 A CA -0.100 51.946 52.037 0.015 0.000 0.909 534 A CB 0.078 19.082 19.000 0.008 0.000 1.144 534 A HN 0.308 nan 8.150 nan 0.000 0.540 535 T N 0.610 115.175 114.554 0.020 0.000 3.107 535 T HA 0.263 4.665 4.350 0.086 0.000 0.249 535 T C 0.894 175.603 174.700 0.015 0.000 1.096 535 T CA 0.378 62.490 62.100 0.021 0.000 1.012 535 T CB -0.213 68.668 68.868 0.022 0.000 0.977 535 T HN 0.874 nan 8.240 nan 0.000 0.527 536 G N 2.054 110.862 108.800 0.012 0.000 2.398 536 G HA2 0.474 4.486 3.960 0.086 0.000 0.246 536 G HA3 0.474 4.486 3.960 0.086 0.000 0.246 536 G C -0.266 174.638 174.900 0.008 0.000 1.289 536 G CA -0.912 44.194 45.100 0.009 0.000 0.869 536 G HN 0.837 nan 8.290 nan 0.000 0.543 537 R N 1.436 121.940 120.500 0.006 0.000 2.740 537 R HA 0.638 5.030 4.340 0.086 0.000 0.273 537 R C -0.952 175.350 176.300 0.003 0.000 0.998 537 R CA -1.106 54.997 56.100 0.004 0.000 0.900 537 R CB 1.426 31.729 30.300 0.005 0.000 1.223 537 R HN 0.326 nan 8.270 nan 0.000 0.466 538 M N 2.832 122.433 119.600 0.001 0.000 2.537 538 M HA 0.252 4.784 4.480 0.086 0.000 0.324 538 M C 0.423 176.723 176.300 -0.000 0.000 1.187 538 M CA -1.228 54.072 55.300 0.000 0.000 0.993 538 M CB 1.347 33.946 32.600 -0.001 0.000 1.666 538 M HN 0.762 nan 8.290 nan 0.000 0.461 539 L N 1.920 123.143 121.223 -0.000 0.000 2.711 539 L HA 0.083 4.475 4.340 0.086 0.000 0.242 539 L C 0.716 177.585 176.870 -0.001 0.000 1.153 539 L CA 1.181 56.021 54.840 -0.001 0.000 0.898 539 L CB -0.890 41.169 42.059 -0.000 0.000 1.044 539 L HN 0.800 nan 8.230 nan 0.000 0.437 540 K N 0.000 120.399 120.400 -0.002 0.000 2.780 540 K HA 0.000 4.372 4.320 0.086 0.000 0.191 540 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 540 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 540 K HN 0.000 nan 8.250 nan 0.000 0.543