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 1qu7_1_A DATA FIRST_RESID 294 DATA SEQUENCE RTEQQAASLE QTAASMEQLT ATVKQNAENA RQASHLALSA SETAQRGGKV DATA SEQUENCE VDNVVQTMRD ISTSSQKIAD IISVIDGIAF QTNILALNAA VEAARAGEQG DATA SEQUENCE RGFAVVAGEV RNLAQRSAQA AREIKSLIED SVGKVDVGST LVESAGETMA DATA SEQUENCE EIVSAVTRVT DIMGEIASAS DEQSRGIDQV GLAVAEMDRV TQQNAALVEQ DATA SEQUENCE SAAAAAALEE QASRLTEAVA VFRIQQQ 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 294 R HA 0.000 nan 4.340 nan 0.000 0.208 294 R C 0.000 176.300 176.300 0.000 0.000 0.893 294 R CA 0.000 56.100 56.100 0.000 0.000 0.921 294 R CB 0.000 30.300 30.300 0.000 0.000 0.687 295 T N -0.912 113.642 114.554 0.000 0.000 3.214 295 T HA 0.344 4.694 4.350 0.000 0.000 0.264 295 T C 0.921 175.621 174.700 0.000 0.000 1.012 295 T CA -0.165 61.935 62.100 0.000 0.000 0.901 295 T CB 0.768 69.636 68.868 0.000 0.000 1.070 295 T HN 0.083 nan 8.240 nan 0.000 0.561 296 E N 2.078 122.278 120.200 0.000 0.000 1.997 296 E HA -0.133 4.217 4.350 0.000 0.000 0.196 296 E C 2.014 178.615 176.600 0.000 0.000 0.990 296 E CA 1.205 57.605 56.400 0.000 0.000 0.845 296 E CB -0.122 29.578 29.700 0.000 0.000 0.795 296 E HN 0.605 nan 8.360 nan 0.000 0.479 297 Q N 0.384 120.184 119.800 0.000 0.000 2.435 297 Q HA -0.125 4.215 4.340 0.000 0.000 0.207 297 Q C 1.973 177.974 176.000 0.000 0.000 0.956 297 Q CA 0.441 56.244 55.803 0.000 0.000 0.917 297 Q CB 0.069 28.807 28.738 0.000 0.000 0.997 297 Q HN 0.142 nan 8.270 nan 0.000 0.497 298 Q N 1.654 121.454 119.800 0.000 0.000 1.948 298 Q HA -0.160 4.180 4.340 0.000 0.000 0.205 298 Q C 2.038 178.038 176.000 0.000 0.000 0.992 298 Q CA 2.268 58.071 55.803 0.000 0.000 0.849 298 Q CB -0.585 28.153 28.738 0.000 0.000 0.918 298 Q HN 0.368 nan 8.270 nan 0.000 0.421 299 A N 0.300 123.120 122.820 0.000 0.000 1.972 299 A HA -0.029 4.291 4.320 0.000 0.000 0.219 299 A C 2.205 179.789 177.584 0.000 0.000 1.169 299 A CA 1.748 53.785 52.037 0.000 0.000 0.635 299 A CB -1.181 17.819 19.000 0.000 0.000 0.810 299 A HN 0.552 nan 8.150 nan 0.000 0.446 300 A N -0.700 122.120 122.820 0.000 0.000 2.245 300 A HA -0.082 4.238 4.320 0.000 0.000 0.217 300 A C 2.236 179.821 177.584 0.000 0.000 1.171 300 A CA 1.941 53.978 52.037 0.000 0.000 0.688 300 A CB -0.616 18.384 19.000 0.000 0.000 0.781 300 A HN 0.560 nan 8.150 nan 0.000 0.479 301 S N -1.279 114.422 115.700 0.000 0.000 2.441 301 S HA 0.010 4.480 4.470 0.000 0.000 0.224 301 S C 1.677 176.278 174.600 0.000 0.000 1.043 301 S CA 0.766 58.967 58.200 0.000 0.000 0.948 301 S CB -0.278 62.922 63.200 0.000 0.000 0.810 301 S HN 0.496 nan 8.310 nan 0.000 0.504 302 L N 2.204 123.427 121.223 0.000 0.000 2.362 302 L HA 0.092 4.433 4.340 0.000 0.000 0.219 302 L C 1.964 178.834 176.870 0.001 0.000 1.134 302 L CA 1.481 56.321 54.840 0.001 0.000 0.807 302 L CB -0.570 41.489 42.059 0.001 0.000 0.927 302 L HN 0.184 nan 8.230 nan 0.000 0.447 303 E N -0.230 119.970 120.200 0.000 0.000 2.015 303 E HA -0.279 4.071 4.350 0.000 0.000 0.191 303 E C 1.841 178.441 176.600 0.000 0.000 0.991 303 E CA 1.339 57.739 56.400 0.000 0.000 0.802 303 E CB -0.768 28.932 29.700 0.000 0.000 0.759 303 E HN 0.620 nan 8.360 nan 0.000 0.447 304 Q N 1.579 121.379 119.800 0.000 0.000 1.914 304 Q HA -0.254 4.086 4.340 0.000 0.000 0.222 304 Q C 2.206 178.207 176.000 0.000 0.000 1.031 304 Q CA 3.766 59.569 55.803 0.000 0.000 0.886 304 Q CB -1.379 27.360 28.738 0.000 0.000 0.982 304 Q HN 0.383 nan 8.270 nan 0.000 0.417 305 T N -1.602 112.953 114.554 0.000 0.000 2.569 305 T HA -0.127 4.223 4.350 0.000 0.000 0.263 305 T C 1.950 176.650 174.700 0.001 0.000 1.074 305 T CA 2.731 64.831 62.100 0.000 0.000 1.176 305 T CB -1.400 67.469 68.868 0.000 0.000 0.863 305 T HN 0.658 nan 8.240 nan 0.000 0.410 306 A N 2.009 124.829 122.820 0.001 0.000 2.009 306 A HA 0.031 4.352 4.320 0.000 0.000 0.222 306 A C 2.774 180.359 177.584 0.001 0.000 1.175 306 A CA 2.812 54.849 52.037 0.001 0.000 0.651 306 A CB -1.476 17.525 19.000 0.001 0.000 0.815 306 A HN 1.028 nan 8.150 nan 0.000 0.459 307 A N -1.492 121.328 122.820 0.001 0.000 1.903 307 A HA 0.116 4.436 4.320 0.000 0.000 0.213 307 A C 2.407 179.992 177.584 0.001 0.000 1.185 307 A CA 1.618 53.655 52.037 0.001 0.000 0.628 307 A CB -0.628 18.372 19.000 0.001 0.000 0.830 307 A HN 0.447 nan 8.150 nan 0.000 0.446 308 S N -0.652 115.048 115.700 0.001 0.000 2.383 308 S HA -0.127 4.343 4.470 0.000 0.000 0.227 308 S C 1.900 176.501 174.600 0.001 0.000 1.026 308 S CA 1.697 59.897 58.200 0.001 0.000 0.981 308 S CB -0.295 62.905 63.200 0.000 0.000 0.818 308 S HN 0.475 nan 8.310 nan 0.000 0.472 309 M N 1.906 121.506 119.600 0.001 0.000 2.358 309 M HA -0.039 4.441 4.480 0.000 0.000 0.264 309 M C 1.571 177.871 176.300 0.001 0.000 1.064 309 M CA 1.181 56.482 55.300 0.001 0.000 1.093 309 M CB -0.410 32.190 32.600 0.001 0.000 1.401 309 M HN 0.257 nan 8.290 nan 0.000 0.440 310 E N -0.705 119.495 120.200 0.001 0.000 2.008 310 E HA -0.224 4.126 4.350 0.000 0.000 0.191 310 E C 1.946 178.547 176.600 0.001 0.000 0.986 310 E CA 1.514 57.915 56.400 0.001 0.000 0.807 310 E CB -0.293 29.407 29.700 0.001 0.000 0.766 310 E HN 0.603 nan 8.360 nan 0.000 0.450 311 Q N 0.680 120.480 119.800 0.001 0.000 2.118 311 Q HA -0.225 4.115 4.340 0.000 0.000 0.211 311 Q C 2.297 178.297 176.000 0.001 0.000 0.998 311 Q CA 1.345 57.149 55.803 0.001 0.000 0.872 311 Q CB -0.273 28.466 28.738 0.001 0.000 0.925 311 Q HN 0.245 nan 8.270 nan 0.000 0.414 312 L N 0.244 121.467 121.223 0.001 0.000 2.129 312 L HA -0.164 4.176 4.340 0.000 0.000 0.212 312 L C 1.911 178.781 176.870 0.001 0.000 1.087 312 L CA 1.741 56.581 54.840 0.001 0.000 0.757 312 L CB -1.047 41.013 42.059 0.001 0.000 0.896 312 L HN 0.379 nan 8.230 nan 0.000 0.434 313 T N -1.204 113.351 114.554 0.001 0.000 3.057 313 T HA 0.168 4.518 4.350 0.000 0.000 0.254 313 T C 1.821 176.522 174.700 0.002 0.000 1.094 313 T CA 0.672 62.773 62.100 0.002 0.000 1.088 313 T CB 0.470 69.339 68.868 0.002 0.000 0.934 313 T HN 0.351 nan 8.240 nan 0.000 0.497 314 A N 2.086 124.907 122.820 0.002 0.000 1.871 314 A HA 0.029 4.349 4.320 0.000 0.000 0.211 314 A C 2.439 180.024 177.584 0.002 0.000 1.207 314 A CA 1.398 53.437 52.037 0.002 0.000 0.620 314 A CB -1.033 17.968 19.000 0.002 0.000 0.860 314 A HN 0.503 nan 8.150 nan 0.000 0.450 315 T N -1.966 112.589 114.554 0.002 0.000 3.163 315 T HA 0.016 4.366 4.350 0.000 0.000 0.260 315 T C 1.342 176.043 174.700 0.002 0.000 1.156 315 T CA 1.016 63.117 62.100 0.002 0.000 1.072 315 T CB -0.037 68.831 68.868 0.001 0.000 0.937 315 T HN 0.216 nan 8.240 nan 0.000 0.528 316 V N 1.464 121.379 119.914 0.002 0.000 3.052 316 V HA 0.105 4.225 4.120 0.000 0.000 0.254 316 V C 2.260 178.355 176.094 0.003 0.000 1.100 316 V CA 1.451 63.752 62.300 0.002 0.000 1.112 316 V CB -0.199 31.626 31.823 0.002 0.000 0.738 316 V HN 0.725 nan 8.190 nan 0.000 0.469 317 K N -0.618 119.784 120.400 0.004 0.000 2.276 317 K HA 0.027 4.347 4.320 0.000 0.000 0.198 317 K C 2.063 178.666 176.600 0.006 0.000 1.052 317 K CA 0.756 57.046 56.287 0.005 0.000 0.984 317 K CB -0.484 32.019 32.500 0.005 0.000 0.836 317 K HN 0.476 nan 8.250 nan 0.000 0.490 318 Q N 2.418 122.221 119.800 0.004 0.000 1.927 318 Q HA -0.219 4.121 4.340 0.000 0.000 0.210 318 Q C 0.185 176.188 176.000 0.005 0.000 1.001 318 Q CA 2.412 58.218 55.803 0.005 0.000 0.862 318 Q CB -0.431 28.309 28.738 0.003 0.000 0.934 318 Q HN 0.580 nan 8.270 nan 0.000 0.420 319 N N -0.277 118.424 118.700 0.003 0.000 3.111 319 N HA 0.222 4.962 4.740 0.000 0.000 0.302 319 N C -0.216 175.295 175.510 0.002 0.000 1.317 319 N CA 0.517 53.568 53.050 0.002 0.000 1.151 319 N CB 0.975 39.462 38.487 0.000 0.000 1.456 319 N HN 0.374 nan 8.380 nan 0.000 0.547 320 A N 0.152 122.974 122.820 0.004 0.000 2.141 320 A HA 0.095 4.415 4.320 0.000 0.000 0.196 320 A C 1.433 179.023 177.584 0.010 0.000 1.502 320 A CA 0.040 52.080 52.037 0.005 0.000 1.075 320 A CB 0.167 19.170 19.000 0.006 0.000 1.217 320 A HN 0.422 nan 8.150 nan 0.000 0.477 321 E N -0.260 119.948 120.200 0.013 0.000 2.340 321 E HA 0.104 4.454 4.350 0.000 0.000 0.198 321 E C 1.144 177.757 176.600 0.021 0.000 0.961 321 E CA 0.833 57.246 56.400 0.022 0.000 0.905 321 E CB -0.475 29.238 29.700 0.022 0.000 0.884 321 E HN 0.312 nan 8.360 nan 0.000 0.491 322 N N 1.212 119.919 118.700 0.012 0.000 2.223 322 N HA -0.059 4.681 4.740 0.000 0.000 0.185 322 N C 1.634 177.146 175.510 0.002 0.000 1.016 322 N CA 1.611 54.666 53.050 0.009 0.000 0.863 322 N CB -0.243 38.247 38.487 0.004 0.000 0.983 322 N HN 0.376 nan 8.380 nan 0.000 0.429 323 A N 0.326 123.144 122.820 -0.003 0.000 1.968 323 A HA -0.072 4.248 4.320 0.000 0.000 0.217 323 A C 2.156 179.721 177.584 -0.032 0.000 1.169 323 A CA 1.035 53.062 52.037 -0.017 0.000 0.638 323 A CB -0.338 18.653 19.000 -0.015 0.000 0.812 323 A HN 0.221 nan 8.150 nan 0.000 0.446 324 R N 0.168 120.665 120.500 -0.005 0.000 2.062 324 R HA -0.182 4.158 4.340 0.000 0.000 0.229 324 R C 2.503 178.822 176.300 0.031 0.000 1.128 324 R CA 1.647 57.751 56.100 0.007 0.000 0.960 324 R CB -0.367 29.990 30.300 0.095 0.000 0.855 324 R HN 0.804 nan 8.270 nan 0.000 0.432 325 Q N -0.271 119.574 119.800 0.074 0.000 2.084 325 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 325 Q C 1.836 177.852 176.000 0.026 0.000 0.978 325 Q CA 1.635 57.493 55.803 0.093 0.000 0.844 325 Q CB -0.431 28.343 28.738 0.060 0.000 0.898 325 Q HN 0.312 nan 8.270 nan 0.000 0.426 326 A N 0.662 123.475 122.820 -0.012 0.000 2.186 326 A HA -0.123 4.197 4.320 0.000 0.000 0.219 326 A C 2.131 179.670 177.584 -0.075 0.000 1.159 326 A CA 1.534 53.552 52.037 -0.031 0.000 0.680 326 A CB -0.463 18.520 19.000 -0.028 0.000 0.787 326 A HN 0.448 nan 8.150 nan 0.000 0.467 327 S N -2.258 113.344 115.700 -0.164 0.000 2.511 327 S HA 0.058 4.528 4.470 0.000 0.000 0.214 327 S C 1.478 175.863 174.600 -0.358 0.000 0.997 327 S CA 0.108 58.146 58.200 -0.270 0.000 0.908 327 S CB -0.229 62.756 63.200 -0.358 0.000 0.803 327 S HN 0.727 nan 8.310 nan 0.000 0.504 328 H N 0.203 119.273 119.070 -0.000 0.000 2.729 328 H HA 0.287 4.843 4.556 0.000 0.000 0.263 328 H C 1.751 177.079 175.328 -0.000 0.000 0.961 328 H CA 0.141 56.189 56.048 -0.000 0.000 1.217 328 H CB -0.023 29.739 29.762 -0.000 0.000 1.447 328 H HN 0.284 nan 8.280 nan 0.000 0.496 329 L N 0.990 122.258 121.223 0.076 0.000 2.418 329 L HA 0.199 4.539 4.340 0.000 0.000 0.218 329 L C 1.738 178.619 176.870 0.019 0.000 1.125 329 L CA 0.943 55.810 54.840 0.044 0.000 0.835 329 L CB -0.675 41.403 42.059 0.031 0.000 0.953 329 L HN 0.041 nan 8.230 nan 0.000 0.454 330 A N -0.672 122.147 122.820 -0.002 0.000 2.169 330 A HA 0.027 4.347 4.320 0.000 0.000 0.212 330 A C 1.836 179.420 177.584 -0.000 0.000 1.153 330 A CA 0.442 52.470 52.037 -0.014 0.000 0.756 330 A CB -0.058 18.917 19.000 -0.042 0.000 0.813 330 A HN 0.406 nan 8.150 nan 0.000 0.471 331 L N -0.977 120.258 121.223 0.021 0.000 2.590 331 L HA 0.097 4.437 4.340 0.000 0.000 0.227 331 L C 2.347 179.235 176.870 0.030 0.000 1.099 331 L CA 1.273 56.133 54.840 0.032 0.000 0.872 331 L CB -0.642 41.455 42.059 0.064 0.000 1.088 331 L HN 0.491 nan 8.230 nan 0.000 0.479 332 S N 0.599 116.317 115.700 0.030 0.000 2.383 332 S HA -0.084 4.386 4.470 0.000 0.000 0.227 332 S C 1.929 176.538 174.600 0.015 0.000 1.026 332 S CA 1.418 59.632 58.200 0.023 0.000 0.981 332 S CB 0.295 63.509 63.200 0.023 0.000 0.818 332 S HN 0.438 nan 8.310 nan 0.000 0.472 333 A N -0.277 122.550 122.820 0.011 0.000 2.147 333 A HA 0.275 4.595 4.320 0.000 0.000 0.211 333 A C 2.174 179.762 177.584 0.006 0.000 1.160 333 A CA 1.126 53.168 52.037 0.007 0.000 0.781 333 A CB -0.726 18.276 19.000 0.004 0.000 0.842 333 A HN 0.524 nan 8.150 nan 0.000 0.475 334 S N -0.168 115.538 115.700 0.009 0.000 2.345 334 S HA -0.138 4.332 4.470 0.000 0.000 0.219 334 S C 1.897 176.502 174.600 0.009 0.000 1.031 334 S CA 1.763 59.968 58.200 0.008 0.000 0.984 334 S CB -0.189 63.017 63.200 0.010 0.000 0.874 334 S HN 0.532 nan 8.310 nan 0.000 0.451 335 E N 0.529 120.736 120.200 0.012 0.000 2.107 335 E HA 0.005 4.355 4.350 0.000 0.000 0.191 335 E C 2.079 178.684 176.600 0.008 0.000 0.982 335 E CA 1.356 57.762 56.400 0.010 0.000 0.809 335 E CB -0.520 29.187 29.700 0.012 0.000 0.756 335 E HN 0.470 nan 8.360 nan 0.000 0.459 336 T N -0.016 114.542 114.554 0.008 0.000 3.025 336 T HA -0.080 4.270 4.350 0.000 0.000 0.270 336 T C 1.601 176.304 174.700 0.005 0.000 1.126 336 T CA 1.018 63.122 62.100 0.006 0.000 1.105 336 T CB -0.081 68.790 68.868 0.006 0.000 0.884 336 T HN 0.235 nan 8.240 nan 0.000 0.522 337 A N 0.518 123.341 122.820 0.005 0.000 2.044 337 A HA 0.102 4.422 4.320 0.000 0.000 0.213 337 A C 2.316 179.902 177.584 0.003 0.000 1.169 337 A CA 0.192 52.231 52.037 0.003 0.000 0.724 337 A CB 0.010 19.012 19.000 0.003 0.000 0.840 337 A HN 0.224 nan 8.150 nan 0.000 0.463 338 Q N 0.126 119.928 119.800 0.004 0.000 2.212 338 Q HA 0.022 4.362 4.340 0.000 0.000 0.199 338 Q C 1.905 177.907 176.000 0.003 0.000 0.950 338 Q CA 0.979 56.784 55.803 0.004 0.000 0.863 338 Q CB -0.179 28.561 28.738 0.005 0.000 0.944 338 Q HN 0.687 nan 8.270 nan 0.000 0.465 339 R N -0.334 120.168 120.500 0.004 0.000 2.161 339 R HA 0.071 4.411 4.340 0.000 0.000 0.213 339 R C 2.229 178.531 176.300 0.003 0.000 1.055 339 R CA 0.826 56.928 56.100 0.003 0.000 0.996 339 R CB -0.240 30.062 30.300 0.004 0.000 0.901 339 R HN 0.217 nan 8.270 nan 0.000 0.456 340 G N 0.642 109.444 108.800 0.003 0.000 2.422 340 G HA2 -0.177 3.784 3.960 0.000 0.000 0.218 340 G HA3 -0.177 3.784 3.960 0.000 0.000 0.218 340 G C 1.307 176.208 174.900 0.002 0.000 1.140 340 G CA 0.783 45.885 45.100 0.002 0.000 0.775 340 G HN 0.405 nan 8.290 nan 0.000 0.545 341 G N 1.611 110.412 108.800 0.002 0.000 2.616 341 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 341 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 341 G C 1.709 176.610 174.900 0.001 0.000 1.284 341 G CA 1.303 46.404 45.100 0.001 0.000 0.823 341 G HN 0.572 nan 8.290 nan 0.000 0.569 342 K N 0.126 120.527 120.400 0.001 0.000 2.293 342 K HA -0.086 4.234 4.320 0.000 0.000 0.204 342 K C 2.095 178.696 176.600 0.001 0.000 1.045 342 K CA 1.673 57.961 56.287 0.001 0.000 0.933 342 K CB -0.397 32.104 32.500 0.001 0.000 0.736 342 K HN 0.270 nan 8.250 nan 0.000 0.463 343 V N 0.870 120.784 119.914 0.001 0.000 2.374 343 V HA -0.124 3.996 4.120 0.000 0.000 0.241 343 V C 2.122 178.216 176.094 0.001 0.000 1.034 343 V CA 1.087 63.387 62.300 0.001 0.000 1.037 343 V CB 0.300 32.123 31.823 0.001 0.000 0.682 343 V HN 0.283 nan 8.190 nan 0.000 0.463 344 V N 0.622 120.537 119.914 0.001 0.000 3.078 344 V HA -0.206 3.914 4.120 0.000 0.000 0.265 344 V C 1.926 178.021 176.094 0.001 0.000 1.122 344 V CA 2.336 64.637 62.300 0.001 0.000 1.141 344 V CB -0.232 31.591 31.823 0.001 0.000 0.735 344 V HN 0.709 nan 8.190 nan 0.000 0.498 345 D N -0.090 120.310 120.400 0.001 0.000 2.194 345 D HA -0.110 4.530 4.640 0.000 0.000 0.204 345 D C 1.843 178.143 176.300 0.000 0.000 0.964 345 D CA 1.420 55.420 54.000 0.000 0.000 0.846 345 D CB -0.150 40.650 40.800 0.001 0.000 0.962 345 D HN 0.606 nan 8.370 nan 0.000 0.490 346 N N -0.839 117.861 118.700 0.000 0.000 2.467 346 N HA -0.031 4.709 4.740 0.000 0.000 0.184 346 N C 1.079 176.589 175.510 0.000 0.000 1.106 346 N CA -0.055 52.995 53.050 0.000 0.000 0.892 346 N CB 0.794 39.281 38.487 0.000 0.000 0.969 346 N HN 0.069 nan 8.380 nan 0.000 0.454 347 V N 0.018 119.933 119.914 0.000 0.000 2.878 347 V HA -0.044 4.076 4.120 0.000 0.000 0.250 347 V C 1.991 178.085 176.094 0.000 0.000 1.075 347 V CA 0.754 63.054 62.300 0.000 0.000 1.096 347 V CB 0.373 32.196 31.823 0.000 0.000 0.724 347 V HN 0.086 nan 8.190 nan 0.000 0.467 348 V N -0.004 119.910 119.914 0.000 0.000 2.407 348 V HA -0.183 3.937 4.120 0.000 0.000 0.245 348 V C 2.366 178.460 176.094 -0.000 0.000 1.041 348 V CA 1.859 64.159 62.300 -0.000 0.000 1.040 348 V CB -0.254 31.569 31.823 -0.000 0.000 0.671 348 V HN 0.586 nan 8.190 nan 0.000 0.455 349 Q N 1.740 121.540 119.800 -0.000 0.000 1.891 349 Q HA -0.233 4.107 4.340 0.000 0.000 0.214 349 Q C 2.378 178.378 176.000 -0.000 0.000 0.995 349 Q CA 3.451 59.254 55.803 -0.000 0.000 0.866 349 Q CB -1.380 27.358 28.738 -0.000 0.000 0.931 349 Q HN 0.649 nan 8.270 nan 0.000 0.422 350 T N -1.309 113.245 114.554 -0.000 0.000 2.822 350 T HA -0.241 4.109 4.350 0.000 0.000 0.270 350 T C 1.807 176.507 174.700 -0.000 0.000 1.064 350 T CA 1.859 63.959 62.100 -0.000 0.000 1.131 350 T CB -0.468 68.400 68.868 0.000 0.000 0.858 350 T HN 0.446 nan 8.240 nan 0.000 0.483 351 M N -0.289 119.311 119.600 -0.000 0.000 2.492 351 M HA 0.162 4.642 4.480 0.000 0.000 0.262 351 M C 2.397 178.697 176.300 -0.000 0.000 1.090 351 M CA 0.870 56.170 55.300 -0.000 0.000 1.110 351 M CB -0.043 32.557 32.600 -0.000 0.000 1.407 351 M HN 0.248 nan 8.290 nan 0.000 0.470 352 R N 0.723 121.223 120.500 -0.001 0.000 2.048 352 R HA -0.115 4.225 4.340 0.000 0.000 0.224 352 R C 1.601 177.900 176.300 -0.001 0.000 1.163 352 R CA 1.852 57.952 56.100 -0.001 0.000 0.956 352 R CB -0.269 30.030 30.300 -0.001 0.000 0.849 352 R HN 0.463 nan 8.270 nan 0.000 0.435 353 D N 0.297 120.697 120.400 -0.001 0.000 2.417 353 D HA -0.166 4.474 4.640 0.000 0.000 0.225 353 D C 1.383 177.683 176.300 -0.001 0.000 0.983 353 D CA 0.658 54.657 54.000 -0.001 0.000 0.949 353 D CB -0.097 40.703 40.800 -0.000 0.000 0.879 353 D HN 0.275 nan 8.370 nan 0.000 0.520 354 I N 1.039 121.608 120.570 -0.001 0.000 2.235 354 I HA -0.183 3.987 4.170 0.000 0.000 0.241 354 I C 2.540 178.656 176.117 -0.001 0.000 1.085 354 I CA 1.129 62.428 61.300 -0.001 0.000 1.378 354 I CB -0.690 37.309 38.000 -0.000 0.000 1.076 354 I HN 0.166 nan 8.210 nan 0.000 0.415 355 S N -0.636 115.064 115.700 -0.001 0.000 2.387 355 S HA -0.280 4.191 4.470 0.000 0.000 0.230 355 S C 2.223 176.822 174.600 -0.001 0.000 1.035 355 S CA 2.023 60.222 58.200 -0.001 0.000 1.014 355 S CB -1.543 61.657 63.200 -0.001 0.000 0.836 355 S HN 0.627 nan 8.310 nan 0.000 0.466 356 T N 0.601 115.154 114.554 -0.001 0.000 2.668 356 T HA -0.093 4.257 4.350 0.000 0.000 0.262 356 T C 2.011 176.711 174.700 -0.001 0.000 1.045 356 T CA 1.868 63.967 62.100 -0.001 0.000 1.152 356 T CB -1.278 67.590 68.868 -0.001 0.000 0.864 356 T HN 0.420 nan 8.240 nan 0.000 0.419 357 S N 1.417 117.117 115.700 -0.001 0.000 2.380 357 S HA -0.112 4.358 4.470 0.000 0.000 0.229 357 S C 2.044 176.643 174.600 -0.001 0.000 1.043 357 S CA 1.446 59.646 58.200 -0.001 0.000 1.038 357 S CB -0.872 62.328 63.200 -0.000 0.000 0.872 357 S HN 0.661 nan 8.310 nan 0.000 0.456 358 S N 0.071 115.770 115.700 -0.001 0.000 2.954 358 S HA 0.093 4.563 4.470 0.000 0.000 0.234 358 S C 1.191 175.790 174.600 -0.001 0.000 0.978 358 S CA 0.148 58.347 58.200 -0.001 0.000 1.045 358 S CB -0.117 63.082 63.200 -0.001 0.000 0.807 358 S HN 0.414 nan 8.310 nan 0.000 0.508 359 Q N 0.911 120.710 119.800 -0.002 0.000 2.563 359 Q HA 0.329 4.669 4.340 0.000 0.000 0.236 359 Q C 1.569 177.568 176.000 -0.002 0.000 0.792 359 Q CA 0.542 56.343 55.803 -0.002 0.000 0.960 359 Q CB -0.386 28.350 28.738 -0.002 0.000 1.304 359 Q HN 0.367 nan 8.270 nan 0.000 0.566 360 K N 0.357 120.756 120.400 -0.001 0.000 2.442 360 K HA -0.110 4.210 4.320 0.000 0.000 0.200 360 K C 1.353 177.953 176.600 -0.001 0.000 1.045 360 K CA 1.083 57.369 56.287 -0.001 0.000 0.937 360 K CB -0.030 32.469 32.500 -0.001 0.000 0.757 360 K HN 0.327 nan 8.250 nan 0.000 0.474 361 I N -0.032 120.538 120.570 -0.001 0.000 2.490 361 I HA -0.147 4.023 4.170 0.000 0.000 0.234 361 I C 2.336 178.452 176.117 -0.000 0.000 1.066 361 I CA 0.787 62.087 61.300 -0.000 0.000 1.405 361 I CB -0.651 37.349 38.000 -0.000 0.000 1.191 361 I HN 0.153 nan 8.210 nan 0.000 0.433 362 A N 1.940 124.759 122.820 -0.001 0.000 1.957 362 A HA -0.354 3.966 4.320 0.000 0.000 0.224 362 A C 1.675 179.257 177.584 -0.003 0.000 1.287 362 A CA 2.887 54.922 52.037 -0.003 0.000 0.682 362 A CB -1.243 17.755 19.000 -0.004 0.000 0.833 362 A HN 0.707 nan 8.150 nan 0.000 0.482 363 D N -0.715 119.683 120.400 -0.003 0.000 2.347 363 D HA 0.001 4.641 4.640 0.000 0.000 0.215 363 D C 1.546 177.846 176.300 -0.001 0.000 0.976 363 D CA 0.693 54.691 54.000 -0.003 0.000 0.884 363 D CB -0.503 40.295 40.800 -0.004 0.000 0.915 363 D HN 0.576 nan 8.370 nan 0.000 0.526 364 I N 0.252 120.822 120.570 0.000 0.000 2.333 364 I HA -0.155 4.015 4.170 0.000 0.000 0.246 364 I C 1.868 177.987 176.117 0.004 0.000 1.106 364 I CA 0.346 61.648 61.300 0.003 0.000 1.411 364 I CB 0.091 38.092 38.000 0.002 0.000 1.082 364 I HN -0.078 nan 8.210 nan 0.000 0.420 365 I N 0.922 121.494 120.570 0.002 0.000 2.226 365 I HA -0.261 3.910 4.170 0.000 0.000 0.245 365 I C 2.903 179.022 176.117 0.004 0.000 1.100 365 I CA 1.801 63.103 61.300 0.004 0.000 1.374 365 I CB -1.651 36.350 38.000 0.002 0.000 1.057 365 I HN 0.298 nan 8.210 nan 0.000 0.413 366 S N 1.037 116.737 115.700 -0.001 0.000 2.374 366 S HA -0.161 4.309 4.470 0.000 0.000 0.227 366 S C 2.155 176.758 174.600 0.004 0.000 1.037 366 S CA 1.556 59.753 58.200 -0.004 0.000 1.024 366 S CB -1.222 61.972 63.200 -0.010 0.000 0.861 366 S HN 0.232 nan 8.310 nan 0.000 0.456 367 V N 2.399 122.318 119.914 0.007 0.000 2.233 367 V HA -0.185 3.935 4.120 0.000 0.000 0.247 367 V C 2.545 178.652 176.094 0.022 0.000 1.050 367 V CA 2.190 64.498 62.300 0.014 0.000 1.010 367 V CB -0.788 31.042 31.823 0.011 0.000 0.637 367 V HN 0.515 nan 8.190 nan 0.000 0.444 368 I N 0.080 120.661 120.570 0.018 0.000 2.151 368 I HA -0.318 3.852 4.170 0.000 0.000 0.243 368 I C 2.514 178.651 176.117 0.033 0.000 1.080 368 I CA 2.179 63.492 61.300 0.022 0.000 1.339 368 I CB -0.476 37.533 38.000 0.016 0.000 1.039 368 I HN 0.486 nan 8.210 nan 0.000 0.409 369 D N 0.786 121.204 120.400 0.030 0.000 2.117 369 D HA -0.155 4.485 4.640 0.000 0.000 0.197 369 D C 2.106 178.452 176.300 0.076 0.000 0.987 369 D CA 1.696 55.721 54.000 0.042 0.000 0.829 369 D CB -0.134 40.677 40.800 0.018 0.000 0.961 369 D HN 0.376 nan 8.370 nan 0.000 0.460 370 G N 0.614 109.451 108.800 0.061 0.000 2.442 370 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 370 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 370 G C 1.745 176.725 174.900 0.133 0.000 1.141 370 G CA 0.552 45.713 45.100 0.102 0.000 0.763 370 G HN 0.264 nan 8.290 nan 0.000 0.554 371 I N 1.847 122.464 120.570 0.079 0.000 2.226 371 I HA -0.074 4.096 4.170 0.000 0.000 0.245 371 I C 3.129 179.282 176.117 0.060 0.000 1.100 371 I CA 0.976 62.311 61.300 0.057 0.000 1.374 371 I CB -0.594 37.426 38.000 0.033 0.000 1.057 371 I HN 0.223 nan 8.210 nan 0.000 0.413 372 A N -0.074 122.791 122.820 0.075 0.000 1.845 372 A HA -0.252 4.068 4.320 0.000 0.000 0.215 372 A C 2.336 179.975 177.584 0.092 0.000 1.195 372 A CA 1.631 53.709 52.037 0.069 0.000 0.616 372 A CB -1.268 17.776 19.000 0.072 0.000 0.832 372 A HN 0.381 nan 8.150 nan 0.000 0.443 373 F N 0.791 120.740 119.950 -0.002 0.000 2.043 373 F HA -0.326 4.201 4.527 0.000 0.000 0.297 373 F C 2.550 178.349 175.800 -0.002 0.000 1.118 373 F CA 2.615 60.614 58.000 -0.001 0.000 1.202 373 F CB -0.790 38.210 39.000 -0.001 0.000 0.965 373 F HN 0.454 nan 8.300 nan 0.000 0.482 374 Q N -0.628 119.159 119.800 -0.023 0.000 2.112 374 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 374 Q C 2.053 177.966 176.000 -0.145 0.000 0.987 374 Q CA 2.630 58.362 55.803 -0.117 0.000 0.858 374 Q CB -0.450 28.302 28.738 0.024 0.000 0.905 374 Q HN 0.497 nan 8.270 nan 0.000 0.420 375 T N 0.754 115.261 114.554 -0.079 0.000 2.674 375 T HA -0.169 4.181 4.350 0.000 0.000 0.265 375 T C 1.516 176.154 174.700 -0.104 0.000 1.039 375 T CA 1.319 63.377 62.100 -0.071 0.000 1.150 375 T CB -0.502 68.345 68.868 -0.034 0.000 0.864 375 T HN 0.493 nan 8.240 nan 0.000 0.427 376 N N 0.460 119.088 118.700 -0.119 0.000 2.322 376 N HA -0.117 4.623 4.740 0.000 0.000 0.189 376 N C 1.744 177.155 175.510 -0.166 0.000 1.012 376 N CA 0.837 53.813 53.050 -0.122 0.000 0.880 376 N CB -0.150 38.271 38.487 -0.109 0.000 0.967 376 N HN 0.423 nan 8.380 nan 0.000 0.439 377 I N 0.137 120.561 120.570 -0.244 0.000 2.333 377 I HA -0.215 3.956 4.170 0.000 0.000 0.246 377 I C 1.969 178.011 176.117 -0.125 0.000 1.106 377 I CA 0.408 61.577 61.300 -0.218 0.000 1.411 377 I CB -0.137 37.692 38.000 -0.286 0.000 1.082 377 I HN 0.107 nan 8.210 nan 0.000 0.420 378 L N 1.159 122.318 121.223 -0.106 0.000 2.043 378 L HA -0.258 4.082 4.340 0.000 0.000 0.212 378 L C 2.778 179.614 176.870 -0.057 0.000 1.075 378 L CA 2.097 56.894 54.840 -0.071 0.000 0.752 378 L CB -0.923 41.099 42.059 -0.062 0.000 0.891 378 L HN 0.247 nan 8.230 nan 0.000 0.432 379 A N -0.526 122.259 122.820 -0.058 0.000 1.923 379 A HA -0.342 3.978 4.320 0.000 0.000 0.222 379 A C 2.355 179.921 177.584 -0.030 0.000 1.258 379 A CA 2.659 54.672 52.037 -0.040 0.000 0.670 379 A CB -1.171 17.804 19.000 -0.041 0.000 0.834 379 A HN 0.475 nan 8.150 nan 0.000 0.470 380 L N -0.238 120.961 121.223 -0.039 0.000 1.976 380 L HA -0.239 4.101 4.340 0.000 0.000 0.209 380 L C 2.346 179.207 176.870 -0.015 0.000 1.071 380 L CA 2.158 56.982 54.840 -0.026 0.000 0.746 380 L CB -0.566 41.471 42.059 -0.036 0.000 0.890 380 L HN 0.497 nan 8.230 nan 0.000 0.432 381 N N 0.291 118.977 118.700 -0.024 0.000 2.137 381 N HA -0.245 4.495 4.740 0.000 0.000 0.190 381 N C 1.771 177.282 175.510 0.001 0.000 1.017 381 N CA 1.510 54.553 53.050 -0.012 0.000 0.859 381 N CB -0.338 38.135 38.487 -0.023 0.000 1.002 381 N HN 0.541 nan 8.380 nan 0.000 0.428 382 A N 1.710 124.524 122.820 -0.011 0.000 1.851 382 A HA -0.039 4.281 4.320 0.000 0.000 0.216 382 A C 2.532 180.144 177.584 0.047 0.000 1.195 382 A CA 2.156 54.191 52.037 -0.003 0.000 0.622 382 A CB -1.077 17.910 19.000 -0.022 0.000 0.831 382 A HN 0.337 nan 8.150 nan 0.000 0.444 383 A N -0.839 122.002 122.820 0.034 0.000 1.917 383 A HA -0.064 4.256 4.320 0.000 0.000 0.219 383 A C 2.285 179.900 177.584 0.051 0.000 1.182 383 A CA 1.998 54.062 52.037 0.046 0.000 0.633 383 A CB -1.117 17.896 19.000 0.022 0.000 0.819 383 A HN 0.441 nan 8.150 nan 0.000 0.448 384 V N -0.245 119.691 119.914 0.036 0.000 2.255 384 V HA -0.279 3.841 4.120 0.000 0.000 0.247 384 V C 2.616 178.745 176.094 0.059 0.000 1.051 384 V CA 2.595 64.916 62.300 0.035 0.000 1.018 384 V CB -0.700 31.136 31.823 0.022 0.000 0.641 384 V HN 0.668 nan 8.190 nan 0.000 0.445 385 E N 0.171 120.425 120.200 0.089 0.000 2.086 385 E HA -0.252 4.098 4.350 0.000 0.000 0.200 385 E C 2.181 178.902 176.600 0.202 0.000 1.012 385 E CA 1.781 58.273 56.400 0.154 0.000 0.812 385 E CB -0.666 29.146 29.700 0.187 0.000 0.743 385 E HN 0.568 nan 8.360 nan 0.000 0.453 386 A N 0.644 123.599 122.820 0.225 0.000 1.903 386 A HA -0.229 4.091 4.320 0.000 0.000 0.219 386 A C 2.412 179.991 177.584 -0.008 0.000 1.191 386 A CA 2.711 54.834 52.037 0.143 0.000 0.638 386 A CB -1.202 17.881 19.000 0.140 0.000 0.823 386 A HN 0.380 nan 8.150 nan 0.000 0.451 387 A N 0.100 122.929 122.820 0.015 0.000 1.841 387 A HA -0.212 4.108 4.320 0.000 0.000 0.216 387 A C 2.200 179.768 177.584 -0.027 0.000 1.199 387 A CA 1.764 53.795 52.037 -0.011 0.000 0.621 387 A CB -0.677 18.325 19.000 0.003 0.000 0.835 387 A HN 0.602 nan 8.150 nan 0.000 0.445 388 R N -0.187 120.310 120.500 -0.006 0.000 2.119 388 R HA -0.150 4.190 4.340 0.000 0.000 0.246 388 R C 2.108 178.382 176.300 -0.043 0.000 1.146 388 R CA 1.349 57.442 56.100 -0.011 0.000 0.962 388 R CB -0.738 29.570 30.300 0.014 0.000 0.863 388 R HN 0.477 nan 8.270 nan 0.000 0.442 389 A N 1.314 124.085 122.820 -0.081 0.000 2.248 389 A HA 0.131 4.451 4.320 0.000 0.000 0.210 389 A C 1.380 178.849 177.584 -0.192 0.000 1.174 389 A CA 0.794 52.722 52.037 -0.181 0.000 0.750 389 A CB -0.910 17.824 19.000 -0.444 0.000 0.780 389 A HN 0.535 nan 8.150 nan 0.000 0.478 390 G N 0.020 108.744 108.800 -0.128 0.000 2.602 390 G HA2 -0.393 3.567 3.960 0.000 0.000 0.317 390 G HA3 -0.393 3.567 3.960 0.000 0.000 0.317 390 G C 0.716 175.532 174.900 -0.140 0.000 1.327 390 G CA 0.432 45.468 45.100 -0.106 0.000 0.971 390 G HN 0.368 nan 8.290 nan 0.000 0.540 391 E N -0.056 120.078 120.200 -0.109 0.000 2.324 391 E HA -0.219 4.131 4.350 0.000 0.000 0.205 391 E C 2.587 179.098 176.600 -0.150 0.000 1.031 391 E CA 2.059 58.395 56.400 -0.106 0.000 0.836 391 E CB -0.232 29.424 29.700 -0.074 0.000 0.742 391 E HN 0.617 nan 8.360 nan 0.000 0.491 392 Q N -0.769 118.891 119.800 -0.233 0.000 2.269 392 Q HA 0.093 4.433 4.340 0.000 0.000 0.201 392 Q C 2.173 177.855 176.000 -0.529 0.000 0.946 392 Q CA 0.960 56.566 55.803 -0.328 0.000 0.877 392 Q CB -0.592 27.921 28.738 -0.375 0.000 0.963 392 Q HN 0.363 nan 8.270 nan 0.000 0.472 393 G N 1.477 109.939 108.800 -0.564 0.000 2.681 393 G HA2 -0.413 3.547 3.960 0.000 0.000 0.220 393 G HA3 -0.413 3.547 3.960 0.000 0.000 0.220 393 G C 1.015 175.807 174.900 -0.179 0.000 1.210 393 G CA 1.368 46.172 45.100 -0.493 0.000 0.783 393 G HN 0.304 nan 8.290 nan 0.000 0.609 394 R N -0.232 120.207 120.500 -0.101 0.000 2.362 394 R HA -0.327 4.013 4.340 0.000 0.000 0.211 394 R C 2.633 178.964 176.300 0.051 0.000 1.022 394 R CA 2.217 58.305 56.100 -0.019 0.000 0.630 394 R CB -1.504 28.781 30.300 -0.025 0.000 0.874 394 R HN 0.445 nan 8.270 nan 0.000 0.324 395 G N 0.132 108.991 108.800 0.098 0.000 2.453 395 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 395 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 395 G C 1.131 176.190 174.900 0.264 0.000 1.201 395 G CA 0.998 46.202 45.100 0.174 0.000 0.784 395 G HN 0.168 nan 8.290 nan 0.000 0.545 396 F N 2.064 122.011 119.950 -0.006 0.000 2.039 396 F HA -0.236 4.291 4.527 0.000 0.000 0.296 396 F C 3.167 178.962 175.800 -0.008 0.000 1.119 396 F CA 0.880 58.875 58.000 -0.007 0.000 1.211 396 F CB -1.355 37.641 39.000 -0.007 0.000 0.956 396 F HN 0.289 nan 8.300 nan 0.000 0.496 397 A N 0.258 123.211 122.820 0.222 0.000 1.882 397 A HA -0.304 4.016 4.320 0.000 0.000 0.220 397 A C 2.483 180.110 177.584 0.073 0.000 1.253 397 A CA 3.400 55.501 52.037 0.106 0.000 0.664 397 A CB -1.649 17.387 19.000 0.060 0.000 0.838 397 A HN 0.394 nan 8.150 nan 0.000 0.460 398 V N 0.331 120.285 119.914 0.067 0.000 2.255 398 V HA -0.229 3.892 4.120 0.000 0.000 0.247 398 V C 2.488 178.602 176.094 0.033 0.000 1.051 398 V CA 3.109 65.435 62.300 0.043 0.000 1.018 398 V CB -0.904 30.942 31.823 0.038 0.000 0.641 398 V HN 1.020 nan 8.190 nan 0.000 0.445 399 V N 0.762 120.698 119.914 0.036 0.000 2.546 399 V HA -0.161 3.959 4.120 0.000 0.000 0.254 399 V C 2.596 178.690 176.094 0.001 0.000 1.076 399 V CA 2.668 64.973 62.300 0.008 0.000 1.087 399 V CB -1.612 30.200 31.823 -0.018 0.000 0.674 399 V HN 0.759 nan 8.190 nan 0.000 0.470 400 A N 0.908 123.737 122.820 0.015 0.000 1.877 400 A HA 0.024 4.344 4.320 0.000 0.000 0.216 400 A C 2.446 180.031 177.584 0.001 0.000 1.186 400 A CA 2.040 54.081 52.037 0.007 0.000 0.620 400 A CB -1.584 17.430 19.000 0.023 0.000 0.822 400 A HN 0.796 nan 8.150 nan 0.000 0.443 401 G N -1.038 107.767 108.800 0.009 0.000 2.422 401 G HA2 -0.127 3.833 3.960 0.000 0.000 0.218 401 G HA3 -0.127 3.833 3.960 0.000 0.000 0.218 401 G C 1.438 176.339 174.900 0.001 0.000 1.140 401 G CA 1.158 46.261 45.100 0.005 0.000 0.775 401 G HN 0.523 nan 8.290 nan 0.000 0.545 402 E N -0.099 120.102 120.200 0.002 0.000 2.072 402 E HA -0.028 4.322 4.350 0.000 0.000 0.191 402 E C 2.714 179.310 176.600 -0.007 0.000 0.985 402 E CA 0.427 56.826 56.400 -0.001 0.000 0.801 402 E CB -0.193 29.506 29.700 -0.002 0.000 0.750 402 E HN 0.212 nan 8.360 nan 0.000 0.452 403 V N 0.632 120.539 119.914 -0.011 0.000 2.220 403 V HA -0.318 3.802 4.120 0.000 0.000 0.242 403 V C 2.429 178.514 176.094 -0.016 0.000 1.041 403 V CA 2.258 64.548 62.300 -0.018 0.000 0.990 403 V CB -0.630 31.177 31.823 -0.026 0.000 0.634 403 V HN 0.287 nan 8.190 nan 0.000 0.452 404 R N 0.688 121.177 120.500 -0.018 0.000 2.165 404 R HA -0.310 4.030 4.340 0.000 0.000 0.254 404 R C 2.254 178.549 176.300 -0.008 0.000 1.153 404 R CA 2.570 58.660 56.100 -0.017 0.000 0.971 404 R CB -0.730 29.561 30.300 -0.015 0.000 0.878 404 R HN 0.707 nan 8.270 nan 0.000 0.449 405 N N 0.269 118.966 118.700 -0.004 0.000 2.007 405 N HA -0.200 4.540 4.740 0.000 0.000 0.197 405 N C 1.697 177.207 175.510 0.001 0.000 1.050 405 N CA 2.079 55.129 53.050 -0.000 0.000 0.856 405 N CB -0.176 38.312 38.487 0.001 0.000 1.050 405 N HN 0.202 nan 8.380 nan 0.000 0.423 406 L N 1.781 123.003 121.223 -0.001 0.000 2.013 406 L HA -0.153 4.187 4.340 0.000 0.000 0.212 406 L C 2.760 179.631 176.870 0.003 0.000 1.073 406 L CA 1.883 56.723 54.840 0.000 0.000 0.753 406 L CB -1.498 40.559 42.059 -0.003 0.000 0.890 406 L HN 0.267 nan 8.230 nan 0.000 0.432 407 A N -0.872 121.947 122.820 -0.000 0.000 1.881 407 A HA -0.366 3.954 4.320 0.000 0.000 0.219 407 A C 2.237 179.831 177.584 0.016 0.000 1.215 407 A CA 2.391 54.431 52.037 0.004 0.000 0.648 407 A CB -0.764 18.230 19.000 -0.008 0.000 0.832 407 A HN 0.598 nan 8.150 nan 0.000 0.455 408 Q N -1.110 118.698 119.800 0.014 0.000 2.061 408 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 408 Q C 2.442 178.453 176.000 0.018 0.000 0.984 408 Q CA 1.591 57.406 55.803 0.020 0.000 0.846 408 Q CB -0.282 28.465 28.738 0.015 0.000 0.902 408 Q HN 0.591 nan 8.270 nan 0.000 0.421 409 R N 0.172 120.680 120.500 0.013 0.000 2.073 409 R HA -0.108 4.232 4.340 0.000 0.000 0.234 409 R C 2.534 178.842 176.300 0.013 0.000 1.134 409 R CA 1.453 57.560 56.100 0.011 0.000 0.952 409 R CB -0.741 29.564 30.300 0.008 0.000 0.850 409 R HN 0.185 nan 8.270 nan 0.000 0.433 410 S N 0.578 116.286 115.700 0.014 0.000 2.356 410 S HA -0.135 4.335 4.470 0.000 0.000 0.223 410 S C 2.118 176.731 174.600 0.021 0.000 1.032 410 S CA 1.274 59.483 58.200 0.015 0.000 1.005 410 S CB -0.147 63.062 63.200 0.015 0.000 0.867 410 S HN 0.430 nan 8.310 nan 0.000 0.449 411 A N 1.087 123.925 122.820 0.029 0.000 1.865 411 A HA -0.200 4.120 4.320 0.000 0.000 0.217 411 A C 2.133 179.732 177.584 0.025 0.000 1.191 411 A CA 2.302 54.360 52.037 0.036 0.000 0.623 411 A CB -1.320 17.710 19.000 0.051 0.000 0.826 411 A HN 0.618 nan 8.150 nan 0.000 0.444 412 Q N -0.036 119.777 119.800 0.022 0.000 2.029 412 Q HA -0.172 4.168 4.340 0.000 0.000 0.209 412 Q C 2.066 178.074 176.000 0.013 0.000 0.999 412 Q CA 2.756 58.569 55.803 0.016 0.000 0.857 412 Q CB -0.876 27.870 28.738 0.014 0.000 0.926 412 Q HN 0.598 nan 8.270 nan 0.000 0.415 413 A N 0.680 123.507 122.820 0.012 0.000 1.859 413 A HA -0.242 4.078 4.320 0.000 0.000 0.218 413 A C 2.367 179.957 177.584 0.009 0.000 1.242 413 A CA 3.343 55.386 52.037 0.009 0.000 0.661 413 A CB -1.809 17.197 19.000 0.009 0.000 0.842 413 A HN 0.741 nan 8.150 nan 0.000 0.455 414 A N -0.855 121.972 122.820 0.011 0.000 1.923 414 A HA -0.344 3.976 4.320 0.000 0.000 0.222 414 A C 2.237 179.826 177.584 0.007 0.000 1.258 414 A CA 2.515 54.558 52.037 0.010 0.000 0.670 414 A CB -0.767 18.242 19.000 0.015 0.000 0.834 414 A HN 0.617 nan 8.150 nan 0.000 0.470 415 R N -0.758 119.747 120.500 0.008 0.000 2.148 415 R HA -0.213 4.127 4.340 0.000 0.000 0.230 415 R C 2.233 178.535 176.300 0.003 0.000 1.120 415 R CA 2.034 58.137 56.100 0.005 0.000 0.902 415 R CB -0.592 29.712 30.300 0.006 0.000 0.839 415 R HN 0.779 nan 8.270 nan 0.000 0.431 416 E N 0.331 120.534 120.200 0.005 0.000 2.110 416 E HA -0.285 4.065 4.350 0.000 0.000 0.225 416 E C 1.830 178.432 176.600 0.003 0.000 1.063 416 E CA 1.741 58.143 56.400 0.003 0.000 0.906 416 E CB -0.539 29.164 29.700 0.004 0.000 0.795 416 E HN 0.374 nan 8.360 nan 0.000 0.479 417 I N 1.086 121.658 120.570 0.003 0.000 3.102 417 I HA -0.195 3.976 4.170 0.000 0.000 0.278 417 I C 1.703 177.821 176.117 0.001 0.000 1.316 417 I CA 1.556 62.857 61.300 0.002 0.000 1.425 417 I CB -0.387 37.615 38.000 0.003 0.000 1.073 417 I HN 0.119 nan 8.210 nan 0.000 0.503 418 K N 0.102 120.502 120.400 0.001 0.000 2.108 418 K HA -0.068 4.252 4.320 0.000 0.000 0.204 418 K C 2.195 178.794 176.600 -0.002 0.000 1.036 418 K CA 0.956 57.243 56.287 -0.001 0.000 0.965 418 K CB -0.092 32.407 32.500 -0.002 0.000 0.804 418 K HN 0.164 nan 8.250 nan 0.000 0.454 419 S N 1.269 116.968 115.700 -0.002 0.000 2.400 419 S HA -0.130 4.340 4.470 0.000 0.000 0.232 419 S C 1.835 176.435 174.600 -0.001 0.000 1.025 419 S CA 1.100 59.299 58.200 -0.002 0.000 0.993 419 S CB -0.252 62.948 63.200 -0.001 0.000 0.808 419 S HN 0.400 nan 8.310 nan 0.000 0.478 420 L N 0.423 121.646 121.223 -0.001 0.000 2.007 420 L HA 0.101 4.441 4.340 0.000 0.000 0.205 420 L C 2.261 179.130 176.870 -0.001 0.000 1.073 420 L CA 1.549 56.389 54.840 -0.000 0.000 0.744 420 L CB -0.432 41.628 42.059 0.000 0.000 0.898 420 L HN 0.348 nan 8.230 nan 0.000 0.435 421 I N 0.151 120.721 120.570 -0.001 0.000 2.502 421 I HA -0.334 3.836 4.170 0.000 0.000 0.258 421 I C 2.323 178.439 176.117 -0.002 0.000 1.172 421 I CA 1.851 63.151 61.300 -0.001 0.000 1.430 421 I CB -0.000 37.999 38.000 -0.001 0.000 1.086 421 I HN 0.553 nan 8.210 nan 0.000 0.440 422 E N -0.311 119.887 120.200 -0.002 0.000 2.065 422 E HA -0.215 4.135 4.350 0.000 0.000 0.191 422 E C 1.835 178.434 176.600 -0.002 0.000 0.960 422 E CA 0.609 57.007 56.400 -0.003 0.000 0.824 422 E CB -0.796 28.901 29.700 -0.004 0.000 0.793 422 E HN 0.364 nan 8.360 nan 0.000 0.459 423 D N 1.424 121.822 120.400 -0.002 0.000 2.170 423 D HA -0.267 4.373 4.640 0.000 0.000 0.193 423 D C 2.053 178.352 176.300 -0.001 0.000 1.004 423 D CA 1.851 55.849 54.000 -0.002 0.000 0.860 423 D CB -0.119 40.680 40.800 -0.001 0.000 0.931 423 D HN 0.214 nan 8.370 nan 0.000 0.448 424 S N -0.096 115.603 115.700 -0.001 0.000 2.398 424 S HA -0.208 4.262 4.470 0.000 0.000 0.220 424 S C 2.418 177.017 174.600 -0.001 0.000 1.038 424 S CA 2.932 61.132 58.200 -0.001 0.000 1.080 424 S CB -0.991 62.208 63.200 -0.001 0.000 1.039 424 S HN 0.294 nan 8.310 nan 0.000 0.419 425 V N 0.963 120.877 119.914 -0.001 0.000 2.736 425 V HA -0.071 4.049 4.120 0.000 0.000 0.262 425 V C 2.231 178.324 176.094 -0.002 0.000 1.114 425 V CA 2.257 64.556 62.300 -0.002 0.000 1.133 425 V CB -1.980 29.841 31.823 -0.002 0.000 0.703 425 V HN 0.544 nan 8.190 nan 0.000 0.495 426 G N 0.500 109.299 108.800 -0.002 0.000 2.433 426 G HA2 -0.220 3.741 3.960 0.000 0.000 0.216 426 G HA3 -0.220 3.741 3.960 0.000 0.000 0.216 426 G C 1.576 176.476 174.900 -0.001 0.000 1.186 426 G CA 0.890 45.989 45.100 -0.002 0.000 0.779 426 G HN 0.576 nan 8.290 nan 0.000 0.543 427 K N -0.121 120.278 120.400 -0.001 0.000 2.362 427 K HA 0.090 4.410 4.320 0.000 0.000 0.200 427 K C 2.193 178.792 176.600 -0.001 0.000 1.046 427 K CA 0.430 56.716 56.287 -0.001 0.000 0.952 427 K CB 0.013 32.512 32.500 -0.001 0.000 0.753 427 K HN 0.224 nan 8.250 nan 0.000 0.466 428 V N 1.327 121.240 119.914 -0.001 0.000 3.129 428 V HA -0.127 3.993 4.120 0.000 0.000 0.259 428 V C 0.737 176.830 176.094 -0.001 0.000 1.116 428 V CA 1.592 63.891 62.300 -0.001 0.000 1.127 428 V CB -0.044 31.779 31.823 -0.001 0.000 0.742 428 V HN 0.192 nan 8.190 nan 0.000 0.474 429 D N -0.910 119.489 120.400 -0.001 0.000 2.262 429 D HA 0.009 4.649 4.640 0.000 0.000 0.212 429 D C 2.104 178.404 176.300 -0.001 0.000 0.964 429 D CA 0.993 54.992 54.000 -0.001 0.000 0.875 429 D CB 0.111 40.910 40.800 -0.002 0.000 0.996 429 D HN 0.309 nan 8.370 nan 0.000 0.497 430 V N 1.199 121.112 119.914 -0.001 0.000 2.220 430 V HA -0.197 3.924 4.120 0.000 0.000 0.246 430 V C 2.469 178.562 176.094 -0.001 0.000 1.049 430 V CA 2.412 64.711 62.300 -0.001 0.000 1.003 430 V CB -0.916 30.906 31.823 -0.001 0.000 0.634 430 V HN 0.286 nan 8.190 nan 0.000 0.444 431 G N -1.785 107.014 108.800 -0.001 0.000 2.418 431 G HA2 -0.310 3.651 3.960 0.000 0.000 0.217 431 G HA3 -0.310 3.651 3.960 0.000 0.000 0.217 431 G C 1.926 176.826 174.900 -0.001 0.000 1.158 431 G CA 1.254 46.353 45.100 -0.001 0.000 0.771 431 G HN 0.501 nan 8.290 nan 0.000 0.545 432 S N -0.098 115.601 115.700 -0.001 0.000 2.400 432 S HA -0.122 4.348 4.470 0.000 0.000 0.232 432 S C 2.475 177.074 174.600 -0.001 0.000 1.025 432 S CA 2.183 60.383 58.200 -0.001 0.000 0.993 432 S CB -0.420 62.779 63.200 -0.001 0.000 0.808 432 S HN 0.437 nan 8.310 nan 0.000 0.478 433 T N 3.012 117.565 114.554 -0.001 0.000 2.698 433 T HA 0.079 4.430 4.350 0.000 0.000 0.260 433 T C 1.795 176.495 174.700 -0.001 0.000 1.044 433 T CA 1.362 63.462 62.100 -0.001 0.000 1.149 433 T CB -0.474 68.393 68.868 -0.001 0.000 0.864 433 T HN 0.333 nan 8.240 nan 0.000 0.419 434 L N 1.061 122.284 121.223 -0.001 0.000 1.990 434 L HA -0.116 4.224 4.340 0.000 0.000 0.213 434 L C 2.775 179.644 176.870 -0.000 0.000 1.072 434 L CA 1.248 56.087 54.840 -0.000 0.000 0.755 434 L CB -1.158 40.901 42.059 -0.000 0.000 0.889 434 L HN 0.151 nan 8.230 nan 0.000 0.432 435 V N 0.140 120.054 119.914 -0.000 0.000 2.407 435 V HA -0.291 3.829 4.120 0.000 0.000 0.248 435 V C 2.543 178.637 176.094 -0.000 0.000 1.055 435 V CA 2.307 64.607 62.300 -0.000 0.000 1.049 435 V CB -0.114 31.709 31.823 -0.000 0.000 0.662 435 V HN 0.563 nan 8.190 nan 0.000 0.455 436 E N 1.245 121.445 120.200 -0.000 0.000 2.033 436 E HA -0.230 4.120 4.350 0.000 0.000 0.199 436 E C 2.342 178.942 176.600 -0.000 0.000 1.011 436 E CA 2.514 58.914 56.400 -0.000 0.000 0.815 436 E CB -0.620 29.080 29.700 -0.001 0.000 0.755 436 E HN 0.828 nan 8.360 nan 0.000 0.451 437 S N 0.264 115.963 115.700 -0.000 0.000 2.370 437 S HA -0.164 4.306 4.470 0.000 0.000 0.226 437 S C 2.270 176.869 174.600 -0.000 0.000 1.033 437 S CA 1.352 59.551 58.200 -0.000 0.000 1.011 437 S CB -0.825 62.375 63.200 -0.001 0.000 0.852 437 S HN 0.434 nan 8.310 nan 0.000 0.457 438 A N 2.248 125.068 122.820 -0.000 0.000 1.877 438 A HA 0.188 4.509 4.320 0.000 0.000 0.216 438 A C 2.502 180.086 177.584 -0.000 0.000 1.186 438 A CA 1.617 53.654 52.037 -0.000 0.000 0.620 438 A CB -1.928 17.072 19.000 -0.000 0.000 0.822 438 A HN 0.717 nan 8.150 nan 0.000 0.443 439 G N -0.360 108.440 108.800 0.000 0.000 2.562 439 G HA2 -0.284 3.676 3.960 0.000 0.000 0.223 439 G HA3 -0.284 3.676 3.960 0.000 0.000 0.223 439 G C 1.263 176.163 174.900 0.000 0.000 1.102 439 G CA 1.313 46.413 45.100 0.000 0.000 0.742 439 G HN 0.543 nan 8.290 nan 0.000 0.587 440 E N 0.196 120.396 120.200 -0.000 0.000 2.318 440 E HA -0.050 4.300 4.350 0.000 0.000 0.193 440 E C 2.714 179.314 176.600 -0.000 0.000 0.998 440 E CA 1.127 57.527 56.400 -0.000 0.000 0.859 440 E CB -0.668 29.032 29.700 -0.000 0.000 0.812 440 E HN 0.582 nan 8.360 nan 0.000 0.492 441 T N -1.298 113.256 114.554 -0.000 0.000 3.228 441 T HA -0.018 4.332 4.350 0.000 0.000 0.261 441 T C 1.522 176.222 174.700 -0.000 0.000 1.171 441 T CA 0.468 62.568 62.100 -0.000 0.000 1.056 441 T CB -0.067 68.800 68.868 -0.000 0.000 0.938 441 T HN -0.100 nan 8.240 nan 0.000 0.539 442 M N 1.409 121.009 119.600 -0.000 0.000 2.384 442 M HA 0.402 4.882 4.480 0.000 0.000 0.258 442 M C 2.916 179.216 176.300 0.000 0.000 1.130 442 M CA 1.240 56.540 55.300 0.000 0.000 1.187 442 M CB -1.707 30.894 32.600 0.001 0.000 1.307 442 M HN 0.417 nan 8.290 nan 0.000 0.468 443 A N 0.488 123.308 122.820 0.000 0.000 2.093 443 A HA -0.205 4.115 4.320 0.000 0.000 0.222 443 A C 2.041 179.625 177.584 -0.001 0.000 1.162 443 A CA 1.888 53.925 52.037 -0.000 0.000 0.655 443 A CB -0.783 18.217 19.000 -0.000 0.000 0.805 443 A HN 0.652 nan 8.150 nan 0.000 0.461 444 E N -0.743 119.456 120.200 -0.001 0.000 2.102 444 E HA -0.012 4.338 4.350 0.000 0.000 0.190 444 E C 1.755 178.354 176.600 -0.002 0.000 0.971 444 E CA 0.426 56.826 56.400 -0.001 0.000 0.821 444 E CB -0.136 29.563 29.700 -0.001 0.000 0.777 444 E HN 0.503 nan 8.360 nan 0.000 0.460 445 I N 1.324 121.894 120.570 -0.001 0.000 2.248 445 I HA -0.217 3.954 4.170 0.000 0.000 0.248 445 I C 2.210 178.326 176.117 -0.002 0.000 1.107 445 I CA 1.270 62.569 61.300 -0.001 0.000 1.373 445 I CB -0.560 37.440 38.000 -0.000 0.000 1.055 445 I HN 0.012 nan 8.210 nan 0.000 0.418 446 V N -0.470 119.444 119.914 -0.001 0.000 3.041 446 V HA -0.113 4.007 4.120 0.000 0.000 0.260 446 V C 2.393 178.486 176.094 -0.002 0.000 1.105 446 V CA 1.477 63.777 62.300 -0.001 0.000 1.125 446 V CB -0.279 31.544 31.823 0.000 0.000 0.730 446 V HN 0.383 nan 8.190 nan 0.000 0.479 447 S N -0.306 115.392 115.700 -0.003 0.000 2.486 447 S HA 0.164 4.635 4.470 0.000 0.000 0.220 447 S C 1.993 176.590 174.600 -0.005 0.000 1.011 447 S CA 0.897 59.095 58.200 -0.003 0.000 0.921 447 S CB 0.163 63.361 63.200 -0.003 0.000 0.785 447 S HN 0.556 nan 8.310 nan 0.000 0.517 448 A N 0.608 123.425 122.820 -0.005 0.000 1.903 448 A HA 0.235 4.555 4.320 0.000 0.000 0.213 448 A C 1.824 179.404 177.584 -0.008 0.000 1.185 448 A CA 0.988 53.022 52.037 -0.006 0.000 0.628 448 A CB -0.488 18.509 19.000 -0.005 0.000 0.830 448 A HN 0.402 nan 8.150 nan 0.000 0.446 449 V N -0.017 119.892 119.914 -0.007 0.000 3.646 449 V HA -0.012 4.108 4.120 0.000 0.000 0.277 449 V C 2.015 178.102 176.094 -0.012 0.000 1.274 449 V CA 1.773 64.067 62.300 -0.010 0.000 1.164 449 V CB -0.297 31.522 31.823 -0.007 0.000 0.926 449 V HN 0.594 nan 8.190 nan 0.000 0.442 450 T N -0.609 113.939 114.554 -0.010 0.000 3.060 450 T HA 0.090 4.440 4.350 0.000 0.000 0.249 450 T C 1.864 176.555 174.700 -0.014 0.000 1.079 450 T CA 0.489 62.582 62.100 -0.011 0.000 1.013 450 T CB -0.018 68.846 68.868 -0.007 0.000 0.975 450 T HN 0.465 nan 8.240 nan 0.000 0.518 451 R N -0.233 120.258 120.500 -0.014 0.000 2.146 451 R HA 0.242 4.582 4.340 0.000 0.000 0.206 451 R C 2.183 178.470 176.300 -0.021 0.000 1.049 451 R CA 0.421 56.512 56.100 -0.015 0.000 1.029 451 R CB -0.466 29.827 30.300 -0.012 0.000 0.949 451 R HN 0.182 nan 8.270 nan 0.000 0.471 452 V N 1.384 121.284 119.914 -0.022 0.000 2.982 452 V HA -0.207 3.913 4.120 0.000 0.000 0.265 452 V C 1.410 177.479 176.094 -0.042 0.000 1.122 452 V CA 1.953 64.236 62.300 -0.028 0.000 1.143 452 V CB -0.240 31.567 31.823 -0.026 0.000 0.726 452 V HN 0.366 nan 8.190 nan 0.000 0.507 453 T N -0.656 113.873 114.554 -0.042 0.000 3.009 453 T HA -0.027 4.323 4.350 0.000 0.000 0.258 453 T C 1.390 176.063 174.700 -0.045 0.000 1.063 453 T CA 1.079 63.146 62.100 -0.055 0.000 1.139 453 T CB -0.090 68.751 68.868 -0.045 0.000 0.890 453 T HN 0.538 nan 8.240 nan 0.000 0.471 454 D N 1.177 121.559 120.400 -0.030 0.000 2.146 454 D HA 0.071 4.711 4.640 0.000 0.000 0.209 454 D C 2.024 178.310 176.300 -0.024 0.000 0.973 454 D CA 0.531 54.517 54.000 -0.023 0.000 0.860 454 D CB -0.377 40.413 40.800 -0.016 0.000 1.015 454 D HN 0.176 nan 8.370 nan 0.000 0.465 455 I N 0.742 121.298 120.570 -0.023 0.000 2.118 455 I HA -0.252 3.918 4.170 0.000 0.000 0.241 455 I C 2.306 178.408 176.117 -0.025 0.000 1.070 455 I CA 1.145 62.433 61.300 -0.020 0.000 1.327 455 I CB -0.410 37.579 38.000 -0.018 0.000 1.034 455 I HN -0.059 nan 8.210 nan 0.000 0.405 456 M N 0.294 119.873 119.600 -0.034 0.000 2.213 456 M HA -0.066 4.414 4.480 0.000 0.000 0.263 456 M C 2.117 178.392 176.300 -0.042 0.000 1.062 456 M CA 1.583 56.858 55.300 -0.042 0.000 1.105 456 M CB -1.350 31.212 32.600 -0.063 0.000 1.385 456 M HN 0.283 nan 8.290 nan 0.000 0.417 457 G N -1.115 107.659 108.800 -0.043 0.000 2.708 457 G HA2 -0.107 3.853 3.960 0.000 0.000 0.210 457 G HA3 -0.107 3.853 3.960 0.000 0.000 0.210 457 G C 1.381 176.269 174.900 -0.021 0.000 1.141 457 G CA 0.504 45.583 45.100 -0.035 0.000 0.788 457 G HN 0.390 nan 8.290 nan 0.000 0.531 458 E N 0.193 120.382 120.200 -0.019 0.000 2.206 458 E HA 0.132 4.482 4.350 0.000 0.000 0.195 458 E C 2.568 179.161 176.600 -0.010 0.000 0.935 458 E CA -0.223 56.170 56.400 -0.012 0.000 0.875 458 E CB -0.146 29.548 29.700 -0.011 0.000 0.841 458 E HN 0.417 nan 8.360 nan 0.000 0.477 459 I N 1.927 122.490 120.570 -0.013 0.000 2.194 459 I HA -0.288 3.882 4.170 0.000 0.000 0.246 459 I C 2.324 178.436 176.117 -0.007 0.000 1.093 459 I CA 1.416 62.710 61.300 -0.010 0.000 1.355 459 I CB -0.400 37.593 38.000 -0.012 0.000 1.046 459 I HN -0.004 nan 8.210 nan 0.000 0.413 460 A N 0.195 123.009 122.820 -0.010 0.000 2.125 460 A HA -0.174 4.146 4.320 0.000 0.000 0.219 460 A C 2.252 179.835 177.584 -0.001 0.000 1.156 460 A CA 2.096 54.130 52.037 -0.004 0.000 0.671 460 A CB -0.432 18.564 19.000 -0.007 0.000 0.794 460 A HN 0.590 nan 8.150 nan 0.000 0.459 461 S N -3.035 112.663 115.700 -0.003 0.000 2.589 461 S HA 0.545 5.016 4.470 0.000 0.000 0.235 461 S C 1.568 176.167 174.600 -0.001 0.000 1.051 461 S CA 0.628 58.827 58.200 -0.001 0.000 0.978 461 S CB 0.139 63.338 63.200 -0.001 0.000 0.929 461 S HN 0.694 nan 8.310 nan 0.000 0.523 462 A N 1.505 124.323 122.820 -0.003 0.000 1.973 462 A HA 0.415 4.735 4.320 0.000 0.000 0.210 462 A C 2.093 179.676 177.584 -0.002 0.000 1.200 462 A CA 0.969 53.004 52.037 -0.002 0.000 0.707 462 A CB -0.737 18.261 19.000 -0.004 0.000 0.862 462 A HN 0.458 nan 8.150 nan 0.000 0.461 463 S N -0.163 115.536 115.700 -0.002 0.000 2.461 463 S HA -0.119 4.351 4.470 0.000 0.000 0.228 463 S C 1.635 176.235 174.600 0.000 0.000 1.005 463 S CA 1.406 59.606 58.200 -0.001 0.000 0.942 463 S CB -0.341 62.858 63.200 -0.001 0.000 0.776 463 S HN 0.608 nan 8.310 nan 0.000 0.514 464 D N 0.997 121.397 120.400 0.001 0.000 2.117 464 D HA -0.119 4.521 4.640 0.000 0.000 0.197 464 D C 1.948 178.249 176.300 0.002 0.000 0.987 464 D CA 1.230 55.232 54.000 0.002 0.000 0.829 464 D CB -0.068 40.734 40.800 0.003 0.000 0.961 464 D HN 0.257 nan 8.370 nan 0.000 0.460 465 E N 0.448 120.649 120.200 0.001 0.000 2.160 465 E HA -0.207 4.143 4.350 0.000 0.000 0.195 465 E C 2.174 178.775 176.600 0.001 0.000 0.991 465 E CA 0.647 57.047 56.400 0.001 0.000 0.810 465 E CB -0.344 29.356 29.700 0.000 0.000 0.742 465 E HN 0.587 nan 8.360 nan 0.000 0.466 466 Q N 0.541 120.342 119.800 0.001 0.000 2.156 466 Q HA -0.203 4.137 4.340 0.000 0.000 0.211 466 Q C 2.318 178.318 176.000 0.001 0.000 0.995 466 Q CA 1.993 57.796 55.803 0.001 0.000 0.877 466 Q CB -0.514 28.225 28.738 0.001 0.000 0.920 466 Q HN 0.400 nan 8.270 nan 0.000 0.416 467 S N 0.856 116.557 115.700 0.002 0.000 2.361 467 S HA -0.179 4.291 4.470 0.000 0.000 0.214 467 S C 1.866 176.467 174.600 0.001 0.000 1.034 467 S CA 0.964 59.165 58.200 0.002 0.000 1.025 467 S CB -0.559 62.642 63.200 0.002 0.000 0.996 467 S HN 0.300 nan 8.310 nan 0.000 0.422 468 R N 1.448 121.948 120.500 0.002 0.000 2.208 468 R HA -0.143 4.197 4.340 0.000 0.000 0.262 468 R C 2.449 178.749 176.300 0.001 0.000 1.166 468 R CA 1.679 57.780 56.100 0.001 0.000 0.987 468 R CB -1.165 29.135 30.300 0.001 0.000 0.887 468 R HN 0.682 nan 8.270 nan 0.000 0.459 469 G N 0.419 109.220 108.800 0.001 0.000 2.557 469 G HA2 -0.145 3.816 3.960 0.000 0.000 0.213 469 G HA3 -0.145 3.816 3.960 0.000 0.000 0.213 469 G C 1.330 176.231 174.900 0.001 0.000 1.221 469 G CA 0.166 45.266 45.100 0.001 0.000 0.832 469 G HN 0.230 nan 8.290 nan 0.000 0.556 470 I N 1.037 121.607 120.570 0.001 0.000 2.462 470 I HA -0.237 3.934 4.170 0.000 0.000 0.259 470 I C 1.861 177.978 176.117 0.001 0.000 1.156 470 I CA 1.410 62.711 61.300 0.001 0.000 1.417 470 I CB 0.043 38.044 38.000 0.001 0.000 1.088 470 I HN 0.124 nan 8.210 nan 0.000 0.442 471 D N 0.284 120.685 120.400 0.001 0.000 2.085 471 D HA -0.226 4.414 4.640 0.000 0.000 0.199 471 D C 2.077 178.378 176.300 0.001 0.000 0.981 471 D CA 1.681 55.681 54.000 0.001 0.000 0.834 471 D CB -0.542 40.259 40.800 0.001 0.000 0.992 471 D HN 0.609 nan 8.370 nan 0.000 0.457 472 Q N 0.769 120.569 119.800 0.001 0.000 2.368 472 Q HA -0.080 4.260 4.340 0.000 0.000 0.210 472 Q C 1.971 177.972 176.000 0.001 0.000 0.982 472 Q CA 0.933 56.737 55.803 0.001 0.000 0.884 472 Q CB -0.225 28.513 28.738 0.001 0.000 0.933 472 Q HN 0.098 nan 8.270 nan 0.000 0.460 473 V N 1.267 121.182 119.914 0.001 0.000 2.719 473 V HA -0.065 4.055 4.120 0.000 0.000 0.252 473 V C 2.309 178.403 176.094 0.001 0.000 1.065 473 V CA 1.594 63.894 62.300 0.001 0.000 1.086 473 V CB -0.471 31.353 31.823 0.001 0.000 0.700 473 V HN 0.616 nan 8.190 nan 0.000 0.467 474 G N -0.164 108.637 108.800 0.001 0.000 2.422 474 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 474 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 474 G C 1.526 176.426 174.900 0.001 0.000 1.140 474 G CA 0.558 45.658 45.100 0.001 0.000 0.775 474 G HN 0.462 nan 8.290 nan 0.000 0.545 475 L N 0.433 121.656 121.223 0.001 0.000 2.083 475 L HA -0.072 4.268 4.340 0.000 0.000 0.209 475 L C 3.332 180.202 176.870 0.001 0.000 1.083 475 L CA 1.027 55.867 54.840 0.001 0.000 0.752 475 L CB -0.416 41.643 42.059 0.001 0.000 0.899 475 L HN 0.329 nan 8.230 nan 0.000 0.433 476 A N 0.328 123.148 122.820 0.001 0.000 1.854 476 A HA -0.116 4.204 4.320 0.000 0.000 0.214 476 A C 2.266 179.850 177.584 0.001 0.000 1.192 476 A CA 1.508 53.545 52.037 0.001 0.000 0.611 476 A CB -0.854 18.146 19.000 0.000 0.000 0.832 476 A HN 0.249 nan 8.150 nan 0.000 0.442 477 V N -1.586 118.329 119.914 0.001 0.000 2.568 477 V HA -0.136 3.984 4.120 0.000 0.000 0.253 477 V C 2.447 178.541 176.094 0.001 0.000 1.072 477 V CA 1.679 63.979 62.300 0.001 0.000 1.084 477 V CB -1.926 29.898 31.823 0.001 0.000 0.676 477 V HN 0.538 nan 8.190 nan 0.000 0.469 478 A N 1.186 124.006 122.820 0.001 0.000 1.819 478 A HA -0.175 4.145 4.320 0.000 0.000 0.215 478 A C 2.233 179.817 177.584 0.001 0.000 1.226 478 A CA 1.741 53.778 52.037 0.001 0.000 0.608 478 A CB -0.937 18.064 19.000 0.001 0.000 0.877 478 A HN 0.562 nan 8.150 nan 0.000 0.452 479 E N -0.411 119.789 120.200 0.001 0.000 2.136 479 E HA -0.299 4.052 4.350 0.000 0.000 0.202 479 E C 1.847 178.447 176.600 0.001 0.000 1.019 479 E CA 2.335 58.736 56.400 0.001 0.000 0.819 479 E CB -0.494 29.206 29.700 0.001 0.000 0.739 479 E HN 0.452 nan 8.360 nan 0.000 0.458 480 M N 0.626 120.226 119.600 0.001 0.000 2.108 480 M HA -0.152 4.328 4.480 0.000 0.000 0.261 480 M C 1.673 177.973 176.300 0.001 0.000 1.066 480 M CA 2.506 57.807 55.300 0.000 0.000 1.107 480 M CB -0.662 31.938 32.600 0.000 0.000 1.356 480 M HN 0.208 nan 8.290 nan 0.000 0.406 481 D N -0.621 119.780 120.400 0.001 0.000 2.123 481 D HA -0.177 4.463 4.640 0.000 0.000 0.200 481 D C 1.918 178.218 176.300 0.001 0.000 0.976 481 D CA 1.644 55.644 54.000 0.001 0.000 0.831 481 D CB -0.160 40.640 40.800 0.001 0.000 0.974 481 D HN 0.549 nan 8.370 nan 0.000 0.469 482 R N 0.127 120.628 120.500 0.001 0.000 2.241 482 R HA -0.064 4.276 4.340 0.000 0.000 0.224 482 R C 1.837 178.138 176.300 0.001 0.000 1.101 482 R CA 1.619 57.720 56.100 0.001 0.000 0.995 482 R CB -0.972 29.328 30.300 0.001 0.000 0.870 482 R HN 0.312 nan 8.270 nan 0.000 0.463 483 V N -3.441 116.473 119.914 0.001 0.000 2.795 483 V HA 0.052 4.172 4.120 0.000 0.000 0.243 483 V C 2.147 178.241 176.094 0.001 0.000 1.069 483 V CA 1.283 63.583 62.300 0.001 0.000 1.089 483 V CB -0.680 31.143 31.823 0.001 0.000 0.756 483 V HN 0.386 nan 8.190 nan 0.000 0.471 484 T N -0.650 113.905 114.554 0.001 0.000 3.051 484 T HA -0.164 4.187 4.350 0.000 0.000 0.269 484 T C 1.646 176.347 174.700 0.001 0.000 1.127 484 T CA 1.984 64.085 62.100 0.001 0.000 1.107 484 T CB -0.134 68.734 68.868 0.000 0.000 0.898 484 T HN 0.593 nan 8.240 nan 0.000 0.517 485 Q N 1.375 121.176 119.800 0.001 0.000 1.994 485 Q HA 0.042 4.382 4.340 0.000 0.000 0.197 485 Q C 2.416 178.416 176.000 0.001 0.000 0.981 485 Q CA 1.828 57.631 55.803 0.001 0.000 0.838 485 Q CB -0.596 28.142 28.738 0.001 0.000 0.904 485 Q HN 0.715 nan 8.270 nan 0.000 0.460 486 Q N 0.394 120.194 119.800 0.001 0.000 2.344 486 Q HA -0.297 4.043 4.340 0.000 0.000 0.212 486 Q C 1.591 177.591 176.000 0.001 0.000 0.991 486 Q CA 1.836 57.640 55.803 0.001 0.000 0.897 486 Q CB -0.676 28.062 28.738 0.001 0.000 0.915 486 Q HN 0.435 nan 8.270 nan 0.000 0.438 487 N N 1.378 120.078 118.700 0.001 0.000 2.013 487 N HA -0.218 4.523 4.740 0.000 0.000 0.195 487 N C 1.836 177.347 175.510 0.001 0.000 1.051 487 N CA 2.054 55.104 53.050 0.001 0.000 0.851 487 N CB -0.401 38.087 38.487 0.001 0.000 1.044 487 N HN 0.405 nan 8.380 nan 0.000 0.422 488 A N 0.741 123.561 122.820 0.001 0.000 2.032 488 A HA -0.063 4.257 4.320 0.000 0.000 0.221 488 A C 2.405 179.990 177.584 0.001 0.000 1.165 488 A CA 2.145 54.183 52.037 0.001 0.000 0.645 488 A CB -0.841 18.160 19.000 0.001 0.000 0.807 488 A HN 0.605 nan 8.150 nan 0.000 0.453 489 A N -0.312 122.508 122.820 0.001 0.000 1.840 489 A HA 0.057 4.377 4.320 0.000 0.000 0.214 489 A C 2.125 179.710 177.584 0.001 0.000 1.198 489 A CA 1.276 53.314 52.037 0.001 0.000 0.608 489 A CB -0.691 18.309 19.000 0.001 0.000 0.839 489 A HN 0.437 nan 8.150 nan 0.000 0.443 490 L N -0.198 121.025 121.223 0.001 0.000 2.021 490 L HA -0.240 4.100 4.340 0.000 0.000 0.215 490 L C 2.585 179.456 176.870 0.001 0.000 1.074 490 L CA 1.474 56.315 54.840 0.001 0.000 0.760 490 L CB -0.671 41.388 42.059 0.001 0.000 0.889 490 L HN 0.270 nan 8.230 nan 0.000 0.433 491 V N -0.350 119.564 119.914 0.001 0.000 2.252 491 V HA -0.327 3.793 4.120 0.000 0.000 0.249 491 V C 2.521 178.615 176.094 0.001 0.000 1.056 491 V CA 2.182 64.483 62.300 0.001 0.000 1.022 491 V CB -0.473 31.350 31.823 0.001 0.000 0.641 491 V HN 0.434 nan 8.190 nan 0.000 0.445 492 E N 0.062 120.263 120.200 0.001 0.000 2.031 492 E HA -0.242 4.108 4.350 0.000 0.000 0.193 492 E C 2.336 178.937 176.600 0.001 0.000 0.994 492 E CA 1.725 58.125 56.400 0.001 0.000 0.800 492 E CB -0.488 29.212 29.700 0.001 0.000 0.752 492 E HN 0.624 nan 8.360 nan 0.000 0.447 493 Q N 0.030 119.831 119.800 0.001 0.000 2.096 493 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 493 Q C 2.091 178.092 176.000 0.001 0.000 0.982 493 Q CA 2.047 57.851 55.803 0.001 0.000 0.850 493 Q CB -0.205 28.533 28.738 0.001 0.000 0.901 493 Q HN 0.226 nan 8.270 nan 0.000 0.422 494 S N 0.680 116.381 115.700 0.001 0.000 2.357 494 S HA -0.033 4.437 4.470 0.000 0.000 0.221 494 S C 2.075 176.676 174.600 0.001 0.000 1.031 494 S CA 0.966 59.167 58.200 0.001 0.000 0.982 494 S CB -0.387 62.814 63.200 0.001 0.000 0.853 494 S HN 0.603 nan 8.310 nan 0.000 0.458 495 A N 1.859 124.680 122.820 0.001 0.000 1.948 495 A HA -0.037 4.284 4.320 0.000 0.000 0.220 495 A C 2.194 179.779 177.584 0.002 0.000 1.177 495 A CA 1.878 53.916 52.037 0.001 0.000 0.636 495 A CB -1.153 17.848 19.000 0.001 0.000 0.815 495 A HN 0.518 nan 8.150 nan 0.000 0.449 496 A N -0.130 122.691 122.820 0.002 0.000 1.848 496 A HA 0.148 4.468 4.320 0.000 0.000 0.211 496 A C 2.560 180.146 177.584 0.002 0.000 1.225 496 A CA 2.493 54.531 52.037 0.002 0.000 0.637 496 A CB -1.566 17.435 19.000 0.002 0.000 0.867 496 A HN 1.418 nan 8.150 nan 0.000 0.463 497 A N -0.585 122.236 122.820 0.002 0.000 2.038 497 A HA -0.116 4.204 4.320 0.000 0.000 0.224 497 A C 2.458 180.044 177.584 0.003 0.000 1.190 497 A CA 3.158 55.197 52.037 0.002 0.000 0.668 497 A CB -1.302 17.699 19.000 0.002 0.000 0.820 497 A HN 1.439 nan 8.150 nan 0.000 0.474 498 A N -0.469 122.352 122.820 0.002 0.000 1.858 498 A HA 0.124 4.444 4.320 0.000 0.000 0.216 498 A C 2.577 180.163 177.584 0.002 0.000 1.190 498 A CA 2.459 54.498 52.037 0.002 0.000 0.617 498 A CB -1.220 17.781 19.000 0.002 0.000 0.827 498 A HN 1.333 nan 8.150 nan 0.000 0.443 499 A N -0.274 122.547 122.820 0.002 0.000 1.940 499 A HA 0.119 4.439 4.320 0.000 0.000 0.219 499 A C 2.487 180.073 177.584 0.003 0.000 1.176 499 A CA 2.234 54.273 52.037 0.002 0.000 0.631 499 A CB -1.006 17.995 19.000 0.002 0.000 0.814 499 A HN 1.101 nan 8.150 nan 0.000 0.446 500 A N -0.459 122.363 122.820 0.003 0.000 1.877 500 A HA -0.027 4.293 4.320 0.000 0.000 0.216 500 A C 1.970 179.557 177.584 0.005 0.000 1.186 500 A CA 1.767 53.806 52.037 0.004 0.000 0.620 500 A CB -0.583 18.419 19.000 0.004 0.000 0.822 500 A HN 0.407 nan 8.150 nan 0.000 0.443 501 L N 0.249 121.475 121.223 0.004 0.000 2.083 501 L HA -0.161 4.179 4.340 0.000 0.000 0.209 501 L C 2.363 179.236 176.870 0.005 0.000 1.083 501 L CA 1.940 56.783 54.840 0.005 0.000 0.752 501 L CB -0.971 41.090 42.059 0.004 0.000 0.899 501 L HN 0.489 nan 8.230 nan 0.000 0.433 502 E N -0.622 119.580 120.200 0.004 0.000 2.118 502 E HA -0.263 4.087 4.350 0.000 0.000 0.195 502 E C 1.940 178.543 176.600 0.005 0.000 0.992 502 E CA 1.219 57.621 56.400 0.004 0.000 0.804 502 E CB -0.082 29.620 29.700 0.003 0.000 0.741 502 E HN 0.590 nan 8.360 nan 0.000 0.458 503 E N 0.823 121.026 120.200 0.005 0.000 1.996 503 E HA -0.238 4.112 4.350 0.000 0.000 0.197 503 E C 2.166 178.771 176.600 0.008 0.000 1.002 503 E CA 0.898 57.301 56.400 0.006 0.000 0.840 503 E CB 0.108 29.812 29.700 0.006 0.000 0.786 503 E HN 0.038 nan 8.360 nan 0.000 0.469 504 Q N 0.053 119.858 119.800 0.009 0.000 2.105 504 Q HA -0.329 4.011 4.340 0.000 0.000 0.217 504 Q C 2.101 178.108 176.000 0.012 0.000 1.029 504 Q CA 2.199 58.008 55.803 0.011 0.000 0.899 504 Q CB -1.114 27.630 28.738 0.010 0.000 1.000 504 Q HN 0.474 nan 8.270 nan 0.000 0.414 505 A N 0.068 122.894 122.820 0.010 0.000 1.883 505 A HA -0.217 4.103 4.320 0.000 0.000 0.217 505 A C 2.383 179.973 177.584 0.010 0.000 1.186 505 A CA 2.307 54.349 52.037 0.010 0.000 0.624 505 A CB -0.925 18.079 19.000 0.007 0.000 0.822 505 A HN 0.407 nan 8.150 nan 0.000 0.444 506 S N -0.871 114.834 115.700 0.008 0.000 2.400 506 S HA -0.193 4.277 4.470 0.000 0.000 0.232 506 S C 2.132 176.736 174.600 0.008 0.000 1.025 506 S CA 1.575 59.778 58.200 0.006 0.000 0.993 506 S CB -0.338 62.865 63.200 0.004 0.000 0.808 506 S HN 0.630 nan 8.310 nan 0.000 0.478 507 R N 0.150 120.658 120.500 0.013 0.000 2.090 507 R HA 0.098 4.438 4.340 0.000 0.000 0.228 507 R C 2.276 178.593 176.300 0.030 0.000 1.110 507 R CA 1.179 57.292 56.100 0.021 0.000 0.973 507 R CB -0.356 29.958 30.300 0.024 0.000 0.869 507 R HN 0.403 nan 8.270 nan 0.000 0.440 508 L N 0.004 121.243 121.223 0.027 0.000 2.093 508 L HA -0.126 4.214 4.340 0.000 0.000 0.208 508 L C 2.207 179.095 176.870 0.029 0.000 1.085 508 L CA 1.289 56.150 54.840 0.034 0.000 0.755 508 L CB -0.662 41.413 42.059 0.027 0.000 0.904 508 L HN 0.210 nan 8.230 nan 0.000 0.435 509 T N -0.977 113.587 114.554 0.016 0.000 2.759 509 T HA -0.235 4.115 4.350 0.000 0.000 0.269 509 T C 1.637 176.337 174.700 -0.001 0.000 1.042 509 T CA 1.627 63.732 62.100 0.007 0.000 1.140 509 T CB -0.129 68.740 68.868 0.002 0.000 0.864 509 T HN 0.283 nan 8.240 nan 0.000 0.455 510 E N 1.867 122.066 120.200 -0.002 0.000 2.001 510 E HA -0.043 4.308 4.350 0.000 0.000 0.195 510 E C 2.392 178.971 176.600 -0.036 0.000 1.002 510 E CA 1.556 57.941 56.400 -0.024 0.000 0.819 510 E CB -0.947 28.743 29.700 -0.017 0.000 0.769 510 E HN 0.310 nan 8.360 nan 0.000 0.454 511 A N 0.550 123.384 122.820 0.022 0.000 1.923 511 A HA -0.320 4.000 4.320 0.000 0.000 0.222 511 A C 2.583 180.204 177.584 0.061 0.000 1.258 511 A CA 2.766 54.868 52.037 0.108 0.000 0.670 511 A CB -1.424 17.703 19.000 0.211 0.000 0.834 511 A HN 0.241 nan 8.150 nan 0.000 0.470 512 V N -0.437 119.509 119.914 0.053 0.000 2.219 512 V HA -0.306 3.814 4.120 0.000 0.000 0.248 512 V C 3.063 179.149 176.094 -0.013 0.000 1.053 512 V CA 2.557 64.880 62.300 0.039 0.000 1.009 512 V CB -1.589 30.250 31.823 0.027 0.000 0.636 512 V HN 0.770 nan 8.190 nan 0.000 0.445 513 A N -0.499 122.298 122.820 -0.038 0.000 1.909 513 A HA -0.271 4.049 4.320 0.000 0.000 0.221 513 A C 2.380 179.895 177.584 -0.115 0.000 1.223 513 A CA 2.928 54.927 52.037 -0.063 0.000 0.658 513 A CB -1.034 17.926 19.000 -0.067 0.000 0.831 513 A HN 0.349 nan 8.150 nan 0.000 0.462 514 V N -1.800 117.983 119.914 -0.217 0.000 2.239 514 V HA -0.160 3.960 4.120 0.000 0.000 0.242 514 V C 1.997 177.844 176.094 -0.411 0.000 1.038 514 V CA 1.908 63.958 62.300 -0.416 0.000 1.002 514 V CB -0.802 30.558 31.823 -0.772 0.000 0.641 514 V HN 0.587 nan 8.190 nan 0.000 0.449 515 F N 0.805 120.755 119.950 0.000 0.000 2.725 515 F HA 0.119 4.646 4.527 0.000 0.000 0.303 515 F C 2.090 177.890 175.800 0.000 0.000 1.167 515 F CA 0.161 58.161 58.000 0.000 0.000 1.403 515 F CB -0.254 38.746 39.000 0.000 0.000 1.077 515 F HN 0.171 nan 8.300 nan 0.000 0.537 516 R N 0.462 121.010 120.500 0.080 0.000 2.237 516 R HA 0.118 4.458 4.340 0.000 0.000 0.195 516 R C 2.173 178.498 176.300 0.041 0.000 0.956 516 R CA 0.859 56.995 56.100 0.060 0.000 1.029 516 R CB -0.999 29.318 30.300 0.028 0.000 0.972 516 R HN 0.214 nan 8.270 nan 0.000 0.493 517 I N 1.619 122.202 120.570 0.021 0.000 2.811 517 I HA -0.310 3.860 4.170 0.000 0.000 0.273 517 I C 2.317 178.450 176.117 0.025 0.000 1.191 517 I CA 2.656 63.962 61.300 0.010 0.000 1.458 517 I CB -2.289 35.708 38.000 -0.004 0.000 1.147 517 I HN 0.715 nan 8.210 nan 0.000 0.477 518 Q N -0.780 119.044 119.800 0.040 0.000 2.431 518 Q HA 0.423 4.763 4.340 0.000 0.000 0.210 518 Q C 1.600 177.614 176.000 0.024 0.000 0.958 518 Q CA 1.475 57.299 55.803 0.035 0.000 0.957 518 Q CB -0.977 27.786 28.738 0.042 0.000 1.007 518 Q HN 1.750 nan 8.270 nan 0.000 0.511 519 Q N -2.619 117.192 119.800 0.018 0.000 2.028 519 Q HA 0.538 4.878 4.340 0.000 0.000 0.207 519 Q C 1.035 177.038 176.000 0.005 0.000 0.776 519 Q CA 0.749 56.559 55.803 0.011 0.000 1.015 519 Q CB -0.405 28.340 28.738 0.011 0.000 1.215 519 Q HN 1.036 nan 8.270 nan 0.000 0.445 520 Q N 0.000 119.803 119.800 0.004 0.000 2.315 520 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 520 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 520 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 520 Q HN 0.000 nan 8.270 nan 0.000 0.481