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 1czz_1_C DATA FIRST_RESID 315 DATA SEQUENCE EALSSKVQQL ERSIGLKDLA MADLEQKVLE MEASTYDGVF IWKISDFPRK DATA SEQUENCE RQEAVAGRIP AIFSPAFYTS RYGYKMCLRI YLNGDGTGRG THLSLFFVVM DATA SEQUENCE KGPNDALLRW PFNQKVTLML LDQNNREHVI DAFRPDVTSS SFQRPVNDMN DATA SEQUENCE IASGCPLFCP VSKMEAKNSY VRDDAIFIKA IVDLTGL 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 315 E HA 0.000 nan 4.350 nan 0.000 0.291 315 E C 0.000 176.600 176.600 -0.000 0.000 1.382 315 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 315 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 316 A N -0.331 122.489 122.820 -0.000 0.000 5.010 316 A HA 0.105 4.434 4.320 0.015 0.000 0.288 316 A C 2.525 180.109 177.584 0.000 0.000 2.119 316 A CA 3.126 55.163 52.037 -0.000 0.000 0.715 316 A CB -1.956 17.044 19.000 -0.000 0.000 1.185 316 A HN 2.246 nan 8.150 nan 0.000 0.343 317 L N -1.913 119.311 121.223 0.000 0.000 2.046 317 L HA 0.355 4.704 4.340 0.015 0.000 0.208 317 L C 3.468 180.338 176.870 0.000 0.000 1.077 317 L CA 3.598 58.438 54.840 0.000 0.000 0.747 317 L CB -2.512 39.547 42.059 0.000 0.000 0.896 317 L HN 2.461 nan 8.230 nan 0.000 0.432 318 S N -0.304 115.396 115.700 0.000 0.000 2.419 318 S HA -0.044 4.435 4.470 0.015 0.000 0.235 318 S C 2.454 177.054 174.600 0.000 0.000 1.019 318 S CA 2.459 60.659 58.200 0.000 0.000 0.982 318 S CB -0.748 62.452 63.200 0.000 0.000 0.789 318 S HN 1.124 nan 8.310 nan 0.000 0.490 319 S N 0.784 116.484 115.700 0.000 0.000 2.371 319 S HA 0.272 4.751 4.470 0.015 0.000 0.221 319 S C 2.203 176.803 174.600 -0.000 0.000 1.036 319 S CA 1.774 59.974 58.200 -0.000 0.000 0.965 319 S CB -0.720 62.480 63.200 -0.000 0.000 0.845 319 S HN 0.768 nan 8.310 nan 0.000 0.475 320 K N 0.800 121.200 120.400 0.000 0.000 2.442 320 K HA 0.548 4.877 4.320 0.015 0.000 0.198 320 K C 2.052 178.652 176.600 0.000 0.000 1.042 320 K CA 1.293 57.580 56.287 0.000 0.000 0.958 320 K CB -1.706 30.794 32.500 0.000 0.000 0.766 320 K HN 0.931 nan 8.250 nan 0.000 0.474 321 V N -0.568 119.346 119.914 0.000 0.000 2.878 321 V HA 0.046 4.175 4.120 0.015 0.000 0.250 321 V C 2.514 178.609 176.094 0.001 0.000 1.075 321 V CA 2.063 64.363 62.300 0.001 0.000 1.096 321 V CB -0.817 31.006 31.823 0.001 0.000 0.724 321 V HN 0.582 nan 8.190 nan 0.000 0.467 322 Q N -0.775 119.025 119.800 0.000 0.000 2.212 322 Q HA -0.037 4.312 4.340 0.015 0.000 0.199 322 Q C 2.138 178.139 176.000 0.000 0.000 0.950 322 Q CA 2.365 58.168 55.803 0.000 0.000 0.863 322 Q CB -0.992 27.746 28.738 0.000 0.000 0.944 322 Q HN 1.028 nan 8.270 nan 0.000 0.465 323 Q N -0.157 119.643 119.800 0.000 0.000 2.084 323 Q HA 0.181 4.530 4.340 0.015 0.000 0.202 323 Q C 2.623 178.623 176.000 0.000 0.000 0.978 323 Q CA 2.864 58.667 55.803 0.000 0.000 0.844 323 Q CB -1.587 27.151 28.738 -0.000 0.000 0.898 323 Q HN 1.338 nan 8.270 nan 0.000 0.426 324 L N 0.280 121.504 121.223 0.001 0.000 2.027 324 L HA 0.131 4.480 4.340 0.015 0.000 0.206 324 L C 2.686 179.557 176.870 0.001 0.000 1.074 324 L CA 3.012 57.853 54.840 0.001 0.000 0.745 324 L CB -2.076 39.983 42.059 0.001 0.000 0.898 324 L HN 0.784 nan 8.230 nan 0.000 0.433 325 E N 0.108 120.308 120.200 0.001 0.000 2.153 325 E HA -0.163 4.197 4.350 0.015 0.000 0.194 325 E C 2.458 179.059 176.600 0.001 0.000 0.988 325 E CA 2.990 59.391 56.400 0.001 0.000 0.811 325 E CB -1.098 28.603 29.700 0.001 0.000 0.746 325 E HN 0.934 nan 8.360 nan 0.000 0.466 326 R N 1.020 121.520 120.500 0.001 0.000 2.082 326 R HA -0.099 4.250 4.340 0.015 0.000 0.228 326 R C 2.931 179.232 176.300 0.001 0.000 1.140 326 R CA 2.476 58.577 56.100 0.000 0.000 0.920 326 R CB -1.737 28.563 30.300 -0.000 0.000 0.828 326 R HN 0.943 nan 8.270 nan 0.000 0.430 327 S N 0.713 116.413 115.700 0.001 0.000 2.440 327 S HA -0.143 4.336 4.470 0.015 0.000 0.240 327 S C 2.149 176.750 174.600 0.001 0.000 1.014 327 S CA 1.662 59.862 58.200 0.001 0.000 0.980 327 S CB -0.657 62.544 63.200 0.001 0.000 0.775 327 S HN 0.543 nan 8.310 nan 0.000 0.499 328 I N 1.882 122.453 120.570 0.002 0.000 2.193 328 I HA -0.012 4.167 4.170 0.015 0.000 0.240 328 I C 2.937 179.055 176.117 0.003 0.000 1.084 328 I CA 1.221 62.522 61.300 0.002 0.000 1.365 328 I CB -1.034 36.967 38.000 0.002 0.000 1.064 328 I HN 0.489 nan 8.210 nan 0.000 0.410 329 G N 0.550 109.352 108.800 0.002 0.000 2.471 329 G HA2 -0.182 3.787 3.960 0.015 0.000 0.219 329 G HA3 -0.182 3.787 3.960 0.015 0.000 0.219 329 G C 1.602 176.503 174.900 0.002 0.000 1.125 329 G CA 0.214 45.316 45.100 0.002 0.000 0.775 329 G HN 0.162 nan 8.290 nan 0.000 0.548 330 L N 0.985 122.209 121.223 0.002 0.000 2.044 330 L HA 0.141 4.490 4.340 0.015 0.000 0.205 330 L C 3.257 180.128 176.870 0.002 0.000 1.075 330 L CA 2.511 57.352 54.840 0.001 0.000 0.747 330 L CB -0.621 41.438 42.059 0.000 0.000 0.903 330 L HN 0.266 nan 8.230 nan 0.000 0.435 331 K N -0.965 119.437 120.400 0.002 0.000 2.057 331 K HA -0.181 4.148 4.320 0.015 0.000 0.207 331 K C 1.850 178.453 176.600 0.004 0.000 1.049 331 K CA 1.844 58.133 56.287 0.003 0.000 0.931 331 K CB -1.292 31.210 32.500 0.003 0.000 0.714 331 K HN 0.511 nan 8.250 nan 0.000 0.440 332 D N 0.185 120.587 120.400 0.004 0.000 2.221 332 D HA -0.094 4.555 4.640 0.015 0.000 0.204 332 D C 2.176 178.479 176.300 0.005 0.000 0.982 332 D CA 1.724 55.727 54.000 0.005 0.000 0.857 332 D CB -0.205 40.598 40.800 0.005 0.000 0.934 332 D HN 0.387 nan 8.370 nan 0.000 0.475 333 L N 0.804 122.029 121.223 0.004 0.000 2.095 333 L HA 0.307 4.657 4.340 0.015 0.000 0.204 333 L C 2.664 179.537 176.870 0.004 0.000 1.080 333 L CA 1.726 56.568 54.840 0.004 0.000 0.759 333 L CB -1.571 40.489 42.059 0.002 0.000 0.914 333 L HN 0.180 nan 8.230 nan 0.000 0.439 334 A N -1.139 121.683 122.820 0.003 0.000 1.930 334 A HA -0.173 4.157 4.320 0.015 0.000 0.217 334 A C 2.459 180.047 177.584 0.006 0.000 1.175 334 A CA 1.962 54.001 52.037 0.004 0.000 0.627 334 A CB -0.488 18.514 19.000 0.003 0.000 0.815 334 A HN 0.719 nan 8.150 nan 0.000 0.443 335 M N -0.577 119.027 119.600 0.007 0.000 2.175 335 M HA -0.099 4.390 4.480 0.015 0.000 0.264 335 M C 2.238 178.544 176.300 0.011 0.000 1.063 335 M CA 1.523 56.828 55.300 0.009 0.000 1.119 335 M CB -0.173 32.433 32.600 0.009 0.000 1.377 335 M HN 0.438 nan 8.290 nan 0.000 0.415 336 A N 0.474 123.300 122.820 0.010 0.000 1.929 336 A HA -0.087 4.242 4.320 0.015 0.000 0.216 336 A C 1.776 179.367 177.584 0.012 0.000 1.176 336 A CA 2.095 54.139 52.037 0.012 0.000 0.628 336 A CB -1.709 17.297 19.000 0.010 0.000 0.816 336 A HN 0.649 nan 8.150 nan 0.000 0.444 337 D N -0.083 120.322 120.400 0.008 0.000 2.104 337 D HA -0.122 4.528 4.640 0.015 0.000 0.194 337 D C 1.937 178.243 176.300 0.010 0.000 0.994 337 D CA 1.746 55.750 54.000 0.007 0.000 0.830 337 D CB -0.542 40.260 40.800 0.003 0.000 0.959 337 D HN 0.355 nan 8.370 nan 0.000 0.452 338 L N 0.472 121.701 121.223 0.011 0.000 2.141 338 L HA -0.016 4.333 4.340 0.015 0.000 0.209 338 L C 2.290 179.171 176.870 0.019 0.000 1.094 338 L CA 1.995 56.843 54.840 0.014 0.000 0.763 338 L CB -0.474 41.593 42.059 0.013 0.000 0.908 338 L HN 0.391 nan 8.230 nan 0.000 0.437 339 E N -0.911 119.301 120.200 0.019 0.000 2.118 339 E HA -0.273 4.086 4.350 0.015 0.000 0.195 339 E C 2.102 178.719 176.600 0.029 0.000 0.992 339 E CA 1.524 57.938 56.400 0.024 0.000 0.804 339 E CB -0.112 29.601 29.700 0.023 0.000 0.741 339 E HN 0.677 nan 8.360 nan 0.000 0.458 340 Q N 0.275 120.091 119.800 0.026 0.000 2.046 340 Q HA -0.155 4.194 4.340 0.015 0.000 0.200 340 Q C 2.529 178.548 176.000 0.031 0.000 0.975 340 Q CA 1.829 57.650 55.803 0.029 0.000 0.836 340 Q CB -0.266 28.485 28.738 0.021 0.000 0.896 340 Q HN 0.189 nan 8.270 nan 0.000 0.428 341 K N 0.770 121.185 120.400 0.026 0.000 2.044 341 K HA -0.156 4.173 4.320 0.015 0.000 0.210 341 K C 2.094 178.719 176.600 0.041 0.000 1.049 341 K CA 1.835 58.140 56.287 0.029 0.000 0.927 341 K CB -1.485 31.029 32.500 0.023 0.000 0.713 341 K HN 0.112 nan 8.250 nan 0.000 0.443 342 V N 1.076 121.014 119.914 0.039 0.000 2.255 342 V HA -0.248 3.881 4.120 0.015 0.000 0.247 342 V C 2.495 178.622 176.094 0.056 0.000 1.051 342 V CA 1.702 64.029 62.300 0.045 0.000 1.018 342 V CB -0.476 31.370 31.823 0.038 0.000 0.641 342 V HN 0.527 nan 8.190 nan 0.000 0.445 343 L N 0.329 121.585 121.223 0.055 0.000 2.079 343 L HA -0.208 4.141 4.340 0.015 0.000 0.210 343 L C 2.884 179.802 176.870 0.080 0.000 1.081 343 L CA 2.732 57.612 54.840 0.066 0.000 0.752 343 L CB -1.397 40.700 42.059 0.062 0.000 0.896 343 L HN 0.643 nan 8.230 nan 0.000 0.433 344 E N -0.607 119.635 120.200 0.070 0.000 2.106 344 E HA -0.222 4.138 4.350 0.015 0.000 0.192 344 E C 2.007 178.669 176.600 0.103 0.000 0.984 344 E CA 1.528 57.973 56.400 0.075 0.000 0.806 344 E CB -0.547 29.182 29.700 0.048 0.000 0.750 344 E HN 0.562 nan 8.360 nan 0.000 0.458 345 M N -0.312 119.347 119.600 0.099 0.000 2.254 345 M HA -0.018 4.471 4.480 0.015 0.000 0.265 345 M C 2.379 178.761 176.300 0.136 0.000 1.066 345 M CA 1.576 56.949 55.300 0.121 0.000 1.123 345 M CB 0.055 32.712 32.600 0.094 0.000 1.388 345 M HN 0.418 nan 8.290 nan 0.000 0.425 346 E N 0.511 120.779 120.200 0.115 0.000 2.268 346 E HA -0.124 4.235 4.350 0.015 0.000 0.195 346 E C 1.590 178.272 176.600 0.137 0.000 0.995 346 E CA 1.069 57.536 56.400 0.112 0.000 0.836 346 E CB 0.190 29.944 29.700 0.089 0.000 0.763 346 E HN 0.489 nan 8.360 nan 0.000 0.491 347 A N 0.600 123.520 122.820 0.166 0.000 2.252 347 A HA 0.102 4.431 4.320 0.015 0.000 0.213 347 A C 1.024 178.805 177.584 0.329 0.000 1.188 347 A CA 0.205 52.376 52.037 0.224 0.000 0.863 347 A CB 0.155 19.302 19.000 0.245 0.000 0.893 347 A HN 0.254 nan 8.150 nan 0.000 0.495 348 S N 0.691 116.545 115.700 0.256 0.000 2.576 348 S HA 0.470 4.949 4.470 0.015 0.000 0.276 348 S C 0.216 174.951 174.600 0.224 0.000 1.339 348 S CA 0.349 58.687 58.200 0.229 0.000 1.039 348 S CB 0.685 63.989 63.200 0.175 0.000 0.902 348 S HN 0.731 nan 8.310 nan 0.000 0.516 349 T N -0.923 113.734 114.554 0.171 0.000 2.916 349 T HA 0.610 4.969 4.350 0.015 0.000 0.292 349 T C -0.989 173.704 174.700 -0.011 0.000 1.064 349 T CA -0.730 61.495 62.100 0.208 0.000 1.011 349 T CB 0.943 69.986 68.868 0.291 0.000 1.152 349 T HN 0.606 nan 8.240 nan 0.000 0.510 350 Y N 0.194 120.637 120.300 0.239 0.000 2.715 350 Y HA 0.265 4.822 4.550 0.012 0.000 0.255 350 Y C 0.780 176.788 175.900 0.180 0.000 1.139 350 Y CA -0.937 57.286 58.100 0.204 0.000 1.151 350 Y CB 0.377 38.871 38.460 0.056 0.000 1.201 350 Y HN 0.807 nan 8.280 nan 0.000 0.556 351 D N -2.559 118.013 120.400 0.286 0.000 2.469 351 D HA 0.284 4.933 4.640 0.015 0.000 0.213 351 D C 1.812 178.246 176.300 0.223 0.000 1.135 351 D CA 0.619 54.752 54.000 0.222 0.000 0.834 351 D CB 0.438 41.343 40.800 0.175 0.000 1.009 351 D HN 0.234 nan 8.370 nan 0.000 0.507 352 G N -0.291 108.688 108.800 0.300 0.000 2.213 352 G HA2 -0.216 3.753 3.960 0.015 0.000 0.226 352 G HA3 -0.216 3.753 3.960 0.015 0.000 0.226 352 G C -0.007 175.099 174.900 0.344 0.000 0.992 352 G CA 0.136 45.440 45.100 0.340 0.000 0.632 352 G HN 0.369 nan 8.290 nan 0.000 0.511 353 V N 1.026 121.085 119.914 0.241 0.000 2.472 353 V HA 0.807 4.936 4.120 0.015 0.000 0.290 353 V C -0.385 175.765 176.094 0.093 0.000 1.037 353 V CA -0.571 61.811 62.300 0.137 0.000 0.908 353 V CB 1.608 33.483 31.823 0.086 0.000 0.985 353 V HN 0.428 nan 8.190 nan 0.000 0.454 354 F N 5.216 125.001 119.950 -0.276 0.000 2.581 354 F HA 0.698 5.232 4.527 0.010 0.000 0.311 354 F C -0.855 174.824 175.800 -0.202 0.000 1.113 354 F CA -0.927 56.810 58.000 -0.439 0.000 0.935 354 F CB 1.607 39.830 39.000 -1.294 0.000 1.232 354 F HN 0.322 nan 8.300 nan 0.000 0.445 355 I N 5.180 125.337 120.570 -0.688 0.000 2.439 355 I HA 0.162 4.342 4.170 0.015 0.000 0.283 355 I C -1.716 174.121 176.117 -0.466 0.000 1.023 355 I CA -0.586 60.500 61.300 -0.357 0.000 1.100 355 I CB 1.299 39.225 38.000 -0.124 0.000 1.238 355 I HN 0.584 nan 8.210 nan 0.000 0.445 356 W N 8.709 129.728 121.300 -0.468 0.000 2.329 356 W HA 0.399 5.066 4.660 0.010 0.000 0.312 356 W C -0.497 175.904 176.519 -0.197 0.000 1.054 356 W CA -1.322 55.825 57.345 -0.329 0.000 1.245 356 W CB 0.998 30.411 29.460 -0.079 0.000 1.255 356 W HN 0.306 nan 8.180 nan 0.000 0.436 357 K N 7.424 127.697 120.400 -0.213 0.000 2.240 357 K HA 0.445 4.775 4.320 0.015 0.000 0.271 357 K C -0.911 175.333 176.600 -0.593 0.000 1.018 357 K CA -0.443 55.452 56.287 -0.653 0.000 0.874 357 K CB 0.530 32.588 32.500 -0.736 0.000 1.098 357 K HN 0.571 nan 8.250 nan 0.000 0.458 358 I N 3.500 123.662 120.570 -0.679 0.000 2.328 358 I HA 0.140 4.319 4.170 0.015 0.000 0.287 358 I C -0.049 175.907 176.117 -0.269 0.000 1.012 358 I CA -0.494 60.513 61.300 -0.488 0.000 1.195 358 I CB 1.789 39.449 38.000 -0.566 0.000 1.350 358 I HN 0.571 nan 8.210 nan 0.000 0.464 359 S N 3.491 119.095 115.700 -0.160 0.000 2.707 359 S HA 0.211 4.690 4.470 0.015 0.000 0.276 359 S C -0.050 174.544 174.600 -0.009 0.000 1.179 359 S CA -0.425 57.726 58.200 -0.082 0.000 0.992 359 S CB 0.648 63.810 63.200 -0.062 0.000 1.030 359 S HN 0.750 nan 8.310 nan 0.000 0.554 360 D N 0.070 120.480 120.400 0.017 0.000 2.708 360 D HA -0.177 4.472 4.640 0.015 0.000 0.236 360 D C 0.138 176.466 176.300 0.045 0.000 1.146 360 D CA 0.369 54.385 54.000 0.026 0.000 0.662 360 D CB -1.465 39.337 40.800 0.004 0.000 1.059 360 D HN 0.438 nan 8.370 nan 0.000 0.428 361 F N 0.022 119.926 119.950 -0.076 0.000 2.065 361 F HA -0.120 4.415 4.527 0.013 0.000 0.298 361 F C 0.324 176.097 175.800 -0.046 0.000 1.112 361 F CA 2.256 60.211 58.000 -0.076 0.000 1.212 361 F CB -1.463 37.493 39.000 -0.074 0.000 0.975 361 F HN 0.239 nan 8.300 nan 0.000 0.476 362 P HA -0.284 nan 4.420 nan 0.000 0.213 362 P C 1.949 179.141 177.300 -0.181 0.000 1.170 362 P CA 3.027 66.037 63.100 -0.150 0.000 0.902 362 P CB -0.544 31.147 31.700 -0.016 0.000 0.789 363 R N -0.308 120.131 120.500 -0.102 0.000 2.103 363 R HA -0.198 4.152 4.340 0.015 0.000 0.242 363 R C 2.431 178.663 176.300 -0.114 0.000 1.142 363 R CA 2.369 58.419 56.100 -0.084 0.000 0.960 363 R CB -0.569 29.704 30.300 -0.045 0.000 0.858 363 R HN 0.266 nan 8.270 nan 0.000 0.439 364 K N -0.476 119.836 120.400 -0.147 0.000 2.288 364 K HA -0.027 4.303 4.320 0.015 0.000 0.201 364 K C 2.232 178.698 176.600 -0.223 0.000 1.048 364 K CA 0.622 56.819 56.287 -0.151 0.000 0.956 364 K CB 0.050 32.480 32.500 -0.117 0.000 0.746 364 K HN 0.180 nan 8.250 nan 0.000 0.461 365 R N 0.658 120.936 120.500 -0.369 0.000 2.075 365 R HA -0.085 4.265 4.340 0.015 0.000 0.226 365 R C 2.296 178.479 176.300 -0.196 0.000 1.114 365 R CA 1.129 57.002 56.100 -0.378 0.000 0.972 365 R CB -0.048 29.904 30.300 -0.580 0.000 0.869 365 R HN 0.101 nan 8.270 nan 0.000 0.437 366 Q N 1.418 121.119 119.800 -0.165 0.000 2.030 366 Q HA -0.179 4.170 4.340 0.015 0.000 0.204 366 Q C 1.533 177.492 176.000 -0.069 0.000 0.986 366 Q CA 1.868 57.613 55.803 -0.097 0.000 0.843 366 Q CB -0.115 28.576 28.738 -0.079 0.000 0.904 366 Q HN 0.301 nan 8.270 nan 0.000 0.420 367 E N -0.657 119.502 120.200 -0.069 0.000 2.219 367 E HA -0.241 4.118 4.350 0.015 0.000 0.198 367 E C 1.673 178.253 176.600 -0.033 0.000 0.998 367 E CA 0.954 57.327 56.400 -0.045 0.000 0.818 367 E CB -0.197 29.476 29.700 -0.044 0.000 0.741 367 E HN 0.482 nan 8.360 nan 0.000 0.477 368 A N 0.473 123.268 122.820 -0.043 0.000 1.874 368 A HA -0.080 4.249 4.320 0.015 0.000 0.214 368 A C 2.446 180.032 177.584 0.004 0.000 1.189 368 A CA 0.784 52.815 52.037 -0.010 0.000 0.615 368 A CB -0.406 18.590 19.000 -0.007 0.000 0.830 368 A HN 0.117 nan 8.150 nan 0.000 0.443 369 V N 0.030 119.934 119.914 -0.016 0.000 2.407 369 V HA -0.180 3.949 4.120 0.015 0.000 0.248 369 V C 2.644 178.735 176.094 -0.005 0.000 1.055 369 V CA 1.710 64.005 62.300 -0.009 0.000 1.049 369 V CB -0.995 30.814 31.823 -0.024 0.000 0.662 369 V HN 0.561 nan 8.190 nan 0.000 0.455 370 A N -0.418 122.395 122.820 -0.012 0.000 2.265 370 A HA 0.387 4.716 4.320 0.015 0.000 0.213 370 A C 2.112 179.696 177.584 -0.000 0.000 1.255 370 A CA 0.960 52.993 52.037 -0.008 0.000 0.862 370 A CB -1.039 17.953 19.000 -0.014 0.000 0.852 370 A HN 0.981 nan 8.150 nan 0.000 0.484 371 G N 0.171 108.976 108.800 0.008 0.000 2.413 371 G HA2 -0.469 3.500 3.960 0.015 0.000 0.259 371 G HA3 -0.469 3.500 3.960 0.015 0.000 0.259 371 G C 1.382 176.290 174.900 0.013 0.000 1.003 371 G CA 1.346 46.456 45.100 0.017 0.000 0.629 371 G HN 0.602 nan 8.290 nan 0.000 0.548 372 R N 0.075 120.576 120.500 0.003 0.000 2.115 372 R HA 0.017 4.366 4.340 0.015 0.000 0.239 372 R C 1.285 177.583 176.300 -0.002 0.000 1.133 372 R CA 1.799 57.898 56.100 -0.000 0.000 0.935 372 R CB -0.225 30.071 30.300 -0.006 0.000 0.853 372 R HN 0.507 nan 8.270 nan 0.000 0.433 373 I N 0.640 121.204 120.570 -0.010 0.000 2.502 373 I HA 0.164 4.343 4.170 0.015 0.000 0.276 373 I C -2.005 174.093 176.117 -0.032 0.000 1.057 373 I CA -1.973 59.314 61.300 -0.023 0.000 1.163 373 I CB 1.968 39.953 38.000 -0.026 0.000 1.288 373 I HN -0.032 nan 8.210 nan 0.000 0.479 374 P HA -0.090 nan 4.420 nan 0.000 0.215 374 P C 0.291 177.490 177.300 -0.168 0.000 1.157 374 P CA 0.961 64.077 63.100 0.026 0.000 0.868 374 P CB 0.416 32.179 31.700 0.106 0.000 0.788 375 A N -1.632 120.919 122.820 -0.449 0.000 2.527 375 A HA 0.743 5.072 4.320 0.015 0.000 0.293 375 A C -1.245 176.102 177.584 -0.394 0.000 1.117 375 A CA -0.609 50.981 52.037 -0.745 0.000 0.723 375 A CB 1.033 18.967 19.000 -1.777 0.000 1.313 375 A HN -0.089 nan 8.150 nan 0.000 0.411 376 I N -0.051 120.345 120.570 -0.290 0.000 2.686 376 I HA 0.443 4.623 4.170 0.015 0.000 0.295 376 I C -1.354 174.728 176.117 -0.058 0.000 1.114 376 I CA -0.278 60.990 61.300 -0.052 0.000 1.038 376 I CB 2.134 40.232 38.000 0.164 0.000 1.238 376 I HN 0.580 nan 8.210 nan 0.000 0.420 377 F N 2.562 122.535 119.950 0.039 0.000 2.397 377 F HA 0.453 4.989 4.527 0.015 0.000 0.331 377 F C 0.905 176.567 175.800 -0.231 0.000 1.090 377 F CA -0.234 57.711 58.000 -0.092 0.000 1.065 377 F CB 1.863 40.791 39.000 -0.121 0.000 1.184 377 F HN 0.470 nan 8.300 nan 0.000 0.499 378 S N 2.097 117.538 115.700 -0.433 0.000 2.722 378 S HA 0.698 5.177 4.470 0.015 0.000 0.292 378 S C -2.722 171.635 174.600 -0.404 0.000 1.135 378 S CA -1.500 56.146 58.200 -0.923 0.000 1.003 378 S CB 1.608 63.714 63.200 -1.824 0.000 1.067 378 S HN 0.247 nan 8.310 nan 0.000 0.546 379 P HA 0.364 nan 4.420 nan 0.000 0.274 379 P C -0.803 176.321 177.300 -0.294 0.000 1.264 379 P CA -0.313 62.704 63.100 -0.139 0.000 0.795 379 P CB 0.154 31.883 31.700 0.049 0.000 1.064 380 A N 0.211 122.887 122.820 -0.239 0.000 2.269 380 A HA 0.791 5.120 4.320 0.015 0.000 0.319 380 A C -0.614 176.766 177.584 -0.339 0.000 1.110 380 A CA -0.275 51.541 52.037 -0.369 0.000 0.847 380 A CB -0.022 18.744 19.000 -0.389 0.000 1.161 380 A HN 0.557 nan 8.150 nan 0.000 0.497 381 F N -2.085 117.367 119.950 -0.830 0.000 2.711 381 F HA 0.814 5.348 4.527 0.012 0.000 0.313 381 F C -1.639 173.656 175.800 -0.841 0.000 1.141 381 F CA -1.291 56.319 58.000 -0.651 0.000 0.941 381 F CB 1.068 39.764 39.000 -0.506 0.000 1.349 381 F HN 0.481 nan 8.300 nan 0.000 0.464 382 Y N -0.681 119.443 120.300 -0.293 0.000 2.633 382 Y HA 0.481 5.038 4.550 0.011 0.000 0.339 382 Y C 1.273 177.182 175.900 0.016 0.000 1.045 382 Y CA -0.674 57.298 58.100 -0.213 0.000 1.098 382 Y CB 1.750 40.082 38.460 -0.213 0.000 1.296 382 Y HN 0.752 nan 8.280 nan 0.000 0.494 383 T N -3.178 111.529 114.554 0.255 0.000 3.067 383 T HA 0.290 4.650 4.350 0.015 0.000 0.257 383 T C 0.276 175.130 174.700 0.256 0.000 1.105 383 T CA 0.717 62.983 62.100 0.276 0.000 1.104 383 T CB -0.312 68.773 68.868 0.362 0.000 0.925 383 T HN 0.647 nan 8.240 nan 0.000 0.498 384 S N -0.882 114.986 115.700 0.281 0.000 2.643 384 S HA 0.531 5.010 4.470 0.015 0.000 0.266 384 S C 0.232 174.995 174.600 0.271 0.000 1.130 384 S CA -0.919 57.427 58.200 0.244 0.000 0.817 384 S CB 1.605 64.909 63.200 0.174 0.000 1.107 384 S HN -0.013 nan 8.310 nan 0.000 0.471 385 R N -0.011 120.547 120.500 0.096 0.000 2.139 385 R HA 0.042 4.391 4.340 0.015 0.000 0.243 385 R C 0.241 176.214 176.300 -0.546 0.000 1.145 385 R CA 1.991 57.925 56.100 -0.277 0.000 0.976 385 R CB -0.706 29.263 30.300 -0.552 0.000 0.866 385 R HN 0.758 nan 8.270 nan 0.000 0.449 386 Y N -1.823 118.522 120.300 0.074 0.000 2.696 386 Y HA 0.442 5.001 4.550 0.016 0.000 0.255 386 Y C 0.848 176.775 175.900 0.046 0.000 1.103 386 Y CA -0.273 57.850 58.100 0.037 0.000 1.126 386 Y CB 0.721 39.180 38.460 -0.002 0.000 1.197 386 Y HN 0.073 nan 8.280 nan 0.000 0.574 387 G N -0.799 108.112 108.800 0.184 0.000 2.695 387 G HA2 0.223 4.192 3.960 0.015 0.000 0.213 387 G HA3 0.223 4.192 3.960 0.015 0.000 0.213 387 G C -0.959 174.003 174.900 0.103 0.000 1.406 387 G CA -0.546 44.605 45.100 0.084 0.000 1.049 387 G HN 0.122 nan 8.290 nan 0.000 0.573 388 Y N 0.081 120.475 120.300 0.157 0.000 2.497 388 Y HA 0.263 4.822 4.550 0.014 0.000 0.334 388 Y C 0.996 176.871 175.900 -0.042 0.000 1.199 388 Y CA 0.357 58.523 58.100 0.110 0.000 1.425 388 Y CB 0.702 39.236 38.460 0.124 0.000 1.291 388 Y HN 0.239 nan 8.280 nan 0.000 0.562 389 K N 3.814 124.209 120.400 -0.008 0.000 2.159 389 K HA 0.664 4.993 4.320 0.015 0.000 0.266 389 K C -1.196 175.044 176.600 -0.599 0.000 0.975 389 K CA -0.372 55.596 56.287 -0.533 0.000 0.865 389 K CB 0.601 32.924 32.500 -0.294 0.000 1.087 389 K HN 0.784 nan 8.250 nan 0.000 0.446 390 M N 2.545 121.566 119.600 -0.966 0.000 2.683 390 M HA 0.456 4.945 4.480 0.015 0.000 0.274 390 M C -1.150 174.591 176.300 -0.931 0.000 1.272 390 M CA -0.938 53.759 55.300 -1.005 0.000 0.833 390 M CB 2.086 33.954 32.600 -1.220 0.000 1.708 390 M HN 0.915 nan 8.290 nan 0.000 0.463 391 C N -0.466 118.461 119.300 -0.622 0.000 3.306 391 C HA 0.851 5.320 4.460 0.015 0.000 0.335 391 C C -1.802 173.111 174.990 -0.128 0.000 1.382 391 C CA -1.025 57.819 59.018 -0.289 0.000 1.254 391 C CB 0.742 28.310 27.740 -0.286 0.000 1.555 391 C HN 0.959 nan 8.230 nan 0.000 0.463 392 L N 1.249 122.420 121.223 -0.086 0.000 2.313 392 L HA 0.791 5.140 4.340 0.015 0.000 0.268 392 L C -0.009 176.847 176.870 -0.022 0.000 1.010 392 L CA -0.653 54.202 54.840 0.026 0.000 0.814 392 L CB 1.594 43.726 42.059 0.122 0.000 1.304 392 L HN 0.873 nan 8.230 nan 0.000 0.441 393 R N 1.577 122.146 120.500 0.114 0.000 2.564 393 R HA 0.675 5.024 4.340 0.015 0.000 0.284 393 R C -1.867 174.593 176.300 0.268 0.000 1.031 393 R CA -0.503 55.608 56.100 0.019 0.000 0.904 393 R CB 2.331 32.490 30.300 -0.235 0.000 1.199 393 R HN 0.670 nan 8.270 nan 0.000 0.443 394 I N 3.382 124.087 120.570 0.224 0.000 2.619 394 I HA 0.404 4.583 4.170 0.015 0.000 0.292 394 I C -1.694 174.506 176.117 0.139 0.000 1.100 394 I CA -0.945 60.524 61.300 0.281 0.000 1.043 394 I CB 1.763 39.921 38.000 0.264 0.000 1.239 394 I HN 0.678 nan 8.210 nan 0.000 0.420 395 Y N 6.987 127.375 120.300 0.148 0.000 2.356 395 Y HA 0.352 4.913 4.550 0.019 0.000 0.334 395 Y C 0.758 176.709 175.900 0.085 0.000 0.958 395 Y CA -0.708 57.452 58.100 0.101 0.000 1.196 395 Y CB 1.416 39.953 38.460 0.128 0.000 1.137 395 Y HN 0.462 nan 8.280 nan 0.000 0.485 396 L N 2.223 123.536 121.223 0.151 0.000 2.700 396 L HA -0.092 4.258 4.340 0.015 0.000 0.240 396 L C 0.968 177.887 176.870 0.082 0.000 1.162 396 L CA 1.051 55.948 54.840 0.094 0.000 0.874 396 L CB -0.164 41.874 42.059 -0.034 0.000 1.001 396 L HN 0.649 nan 8.230 nan 0.000 0.447 397 N N -0.109 118.668 118.700 0.127 0.000 2.081 397 N HA 0.230 4.979 4.740 0.015 0.000 0.230 397 N C -0.045 175.531 175.510 0.110 0.000 1.351 397 N CA 0.601 53.705 53.050 0.090 0.000 0.840 397 N CB 1.072 39.590 38.487 0.052 0.000 1.189 397 N HN 0.154 nan 8.380 nan 0.000 0.503 398 G N 0.590 109.486 108.800 0.159 0.000 2.587 398 G HA2 0.153 4.122 3.960 0.015 0.000 0.686 398 G HA3 0.153 4.122 3.960 0.015 0.000 0.686 398 G C -1.723 173.169 174.900 -0.014 0.000 1.236 398 G CA -0.435 44.728 45.100 0.104 0.000 0.820 398 G HN 0.393 nan 8.290 nan 0.000 0.645 399 D N -0.345 119.989 120.400 -0.110 0.000 2.886 399 D HA 0.709 5.358 4.640 0.015 0.000 0.216 399 D C 0.943 177.178 176.300 -0.110 0.000 1.256 399 D CA 1.694 55.506 54.000 -0.315 0.000 0.844 399 D CB 1.252 41.505 40.800 -0.912 0.000 1.669 399 D HN 2.132 nan 8.370 nan 0.000 0.513 400 G N 2.272 111.011 108.800 -0.103 0.000 2.565 400 G HA2 -0.394 3.575 3.960 0.015 0.000 0.295 400 G HA3 -0.394 3.575 3.960 0.015 0.000 0.295 400 G C 1.297 176.197 174.900 -0.001 0.000 1.165 400 G CA 1.427 46.504 45.100 -0.038 0.000 0.977 400 G HN 1.197 nan 8.290 nan 0.000 0.546 401 T N -1.080 113.486 114.554 0.020 0.000 2.881 401 T HA 0.244 4.603 4.350 0.015 0.000 0.270 401 T C 2.159 176.899 174.700 0.066 0.000 1.068 401 T CA 1.921 64.040 62.100 0.032 0.000 1.131 401 T CB -0.281 68.602 68.868 0.024 0.000 0.871 401 T HN 1.818 nan 8.240 nan 0.000 0.479 402 G N 0.641 109.492 108.800 0.085 0.000 3.434 402 G HA2 0.440 4.409 3.960 0.015 0.000 0.258 402 G HA3 0.440 4.409 3.960 0.015 0.000 0.258 402 G C 0.621 175.588 174.900 0.112 0.000 1.128 402 G CA -0.356 44.848 45.100 0.173 0.000 0.792 402 G HN 0.856 nan 8.290 nan 0.000 0.539 403 R N 0.523 121.054 120.500 0.052 0.000 2.486 403 R HA 0.434 4.783 4.340 0.015 0.000 0.303 403 R C 1.569 177.888 176.300 0.032 0.000 0.958 403 R CA 0.650 56.768 56.100 0.030 0.000 1.077 403 R CB -1.082 29.221 30.300 0.005 0.000 0.921 403 R HN 1.558 nan 8.270 nan 0.000 0.406 404 G N 0.917 109.738 108.800 0.035 0.000 2.184 404 G HA2 -0.313 3.656 3.960 0.015 0.000 0.264 404 G HA3 -0.313 3.656 3.960 0.015 0.000 0.264 404 G C 0.990 175.887 174.900 -0.006 0.000 0.975 404 G CA 1.582 46.692 45.100 0.017 0.000 0.642 404 G HN 1.946 nan 8.290 nan 0.000 0.536 405 T N -5.285 109.261 114.554 -0.012 0.000 3.250 405 T HA 0.338 4.697 4.350 0.015 0.000 0.265 405 T C 0.722 175.300 174.700 -0.203 0.000 0.973 405 T CA 0.636 62.670 62.100 -0.109 0.000 1.040 405 T CB 0.751 69.544 68.868 -0.125 0.000 1.167 405 T HN 0.384 nan 8.240 nan 0.000 0.471 406 H N 0.293 119.379 119.070 0.027 0.000 2.595 406 H HA 0.666 5.231 4.556 0.015 0.000 0.346 406 H C -1.046 174.324 175.328 0.070 0.000 1.181 406 H CA -0.963 55.108 56.048 0.038 0.000 1.242 406 H CB 2.084 31.865 29.762 0.031 0.000 1.652 406 H HN 0.165 nan 8.280 nan 0.000 0.548 407 L N 1.275 122.658 121.223 0.267 0.000 2.265 407 L HA 0.229 4.578 4.340 0.015 0.000 0.288 407 L C -0.346 176.653 176.870 0.215 0.000 1.058 407 L CA -0.032 54.947 54.840 0.232 0.000 0.809 407 L CB 0.815 43.026 42.059 0.254 0.000 1.179 407 L HN 0.342 nan 8.230 nan 0.000 0.429 408 S N 6.565 122.371 115.700 0.177 0.000 2.422 408 S HA 0.535 5.014 4.470 0.015 0.000 0.298 408 S C -0.520 174.051 174.600 -0.049 0.000 1.118 408 S CA -0.455 57.762 58.200 0.029 0.000 1.083 408 S CB 0.631 63.943 63.200 0.187 0.000 0.971 408 S HN 0.627 nan 8.310 nan 0.000 0.478 409 L N 4.742 125.697 121.223 -0.447 0.000 2.333 409 L HA 0.672 5.021 4.340 0.015 0.000 0.280 409 L C -1.796 174.741 176.870 -0.555 0.000 1.004 409 L CA -0.683 53.944 54.840 -0.355 0.000 0.820 409 L CB 0.817 42.518 42.059 -0.596 0.000 1.247 409 L HN 0.548 nan 8.230 nan 0.000 0.416 410 F N 3.560 123.589 119.950 0.131 0.000 2.577 410 F HA 0.409 4.945 4.527 0.014 0.000 0.318 410 F C -0.429 175.518 175.800 0.244 0.000 1.065 410 F CA -0.668 57.440 58.000 0.180 0.000 0.929 410 F CB 1.776 40.856 39.000 0.133 0.000 1.237 410 F HN 0.234 nan 8.300 nan 0.000 0.468 411 F N 2.632 122.795 119.950 0.355 0.000 2.408 411 F HA 0.749 5.286 4.527 0.017 0.000 0.344 411 F C -1.018 174.861 175.800 0.132 0.000 1.112 411 F CA -0.942 57.215 58.000 0.261 0.000 1.096 411 F CB 0.911 40.155 39.000 0.406 0.000 1.129 411 F HN 0.147 nan 8.300 nan 0.000 0.486 412 V N 6.614 126.142 119.914 -0.643 0.000 2.540 412 V HA 0.363 4.493 4.120 0.015 0.000 0.302 412 V C -0.700 174.834 176.094 -0.932 0.000 1.035 412 V CA -1.021 60.926 62.300 -0.589 0.000 0.873 412 V CB 1.527 33.199 31.823 -0.253 0.000 0.992 412 V HN 0.568 nan 8.190 nan 0.000 0.428 413 V N 6.246 125.729 119.914 -0.718 0.000 2.368 413 V HA 0.370 4.500 4.120 0.015 0.000 0.266 413 V C 0.349 176.236 176.094 -0.344 0.000 1.045 413 V CA 0.028 61.984 62.300 -0.573 0.000 0.899 413 V CB 0.936 32.549 31.823 -0.351 0.000 1.006 413 V HN 0.792 nan 8.190 nan 0.000 0.470 414 M N 3.719 123.124 119.600 -0.326 0.000 2.371 414 M HA 0.440 4.929 4.480 0.015 0.000 0.301 414 M C 0.225 176.450 176.300 -0.124 0.000 1.173 414 M CA -0.646 54.510 55.300 -0.239 0.000 1.020 414 M CB 1.128 33.555 32.600 -0.288 0.000 1.490 414 M HN 0.402 nan 8.290 nan 0.000 0.485 415 K N 0.876 121.209 120.400 -0.111 0.000 2.349 415 K HA 0.342 4.671 4.320 0.015 0.000 0.288 415 K C -0.380 176.221 176.600 0.001 0.000 1.058 415 K CA -0.152 56.100 56.287 -0.057 0.000 0.953 415 K CB 0.467 32.918 32.500 -0.082 0.000 0.997 415 K HN 0.815 nan 8.250 nan 0.000 0.477 416 G N 3.532 112.384 108.800 0.086 0.000 2.441 416 G HA2 0.290 4.259 3.960 0.015 0.000 0.334 416 G HA3 0.290 4.259 3.960 0.015 0.000 0.334 416 G C -1.731 173.247 174.900 0.130 0.000 1.161 416 G CA -1.391 43.795 45.100 0.143 0.000 0.935 416 G HN 0.549 nan 8.290 nan 0.000 0.488 417 P HA -0.047 nan 4.420 nan 0.000 0.231 417 P C 0.283 177.650 177.300 0.111 0.000 1.158 417 P CA 0.707 63.869 63.100 0.104 0.000 0.763 417 P CB 0.467 32.228 31.700 0.102 0.000 0.805 418 N N -0.362 118.424 118.700 0.143 0.000 2.197 418 N HA 0.014 4.763 4.740 0.015 0.000 0.228 418 N C 0.553 176.151 175.510 0.147 0.000 1.212 418 N CA -0.182 52.945 53.050 0.128 0.000 0.883 418 N CB 0.262 38.840 38.487 0.151 0.000 1.107 418 N HN -0.027 nan 8.380 nan 0.000 0.519 419 D N 2.056 122.581 120.400 0.208 0.000 2.149 419 D HA -0.160 4.489 4.640 0.015 0.000 0.194 419 D C 1.889 178.410 176.300 0.368 0.000 1.001 419 D CA 1.050 55.282 54.000 0.387 0.000 0.849 419 D CB -0.062 40.899 40.800 0.268 0.000 0.939 419 D HN 0.275 nan 8.370 nan 0.000 0.449 420 A N 0.348 123.278 122.820 0.183 0.000 2.032 420 A HA -0.143 4.186 4.320 0.015 0.000 0.221 420 A C 2.254 179.925 177.584 0.145 0.000 1.165 420 A CA 0.991 53.114 52.037 0.144 0.000 0.645 420 A CB -0.620 18.423 19.000 0.071 0.000 0.807 420 A HN 0.289 nan 8.150 nan 0.000 0.453 421 L N -1.112 120.177 121.223 0.110 0.000 2.509 421 L HA 0.140 4.490 4.340 0.015 0.000 0.222 421 L C -0.136 176.741 176.870 0.012 0.000 1.123 421 L CA -0.427 54.442 54.840 0.049 0.000 0.856 421 L CB -0.209 41.856 42.059 0.009 0.000 0.985 421 L HN 0.189 nan 8.230 nan 0.000 0.456 422 L N 0.201 121.433 121.223 0.014 0.000 2.399 422 L HA 0.473 4.822 4.340 0.015 0.000 0.265 422 L C 0.842 177.564 176.870 -0.246 0.000 1.089 422 L CA 0.119 54.813 54.840 -0.243 0.000 0.802 422 L CB 0.524 42.190 42.059 -0.655 0.000 1.180 422 L HN -0.001 nan 8.230 nan 0.000 0.454 423 R N 0.668 120.972 120.500 -0.327 0.000 2.410 423 R HA 0.569 4.918 4.340 0.015 0.000 0.288 423 R C -1.414 174.658 176.300 -0.380 0.000 1.051 423 R CA -0.321 55.679 56.100 -0.168 0.000 1.021 423 R CB 0.022 30.284 30.300 -0.064 0.000 1.032 423 R HN 0.638 nan 8.270 nan 0.000 0.481 424 W N 1.506 122.912 121.300 0.177 0.000 3.033 424 W HA 0.579 5.247 4.660 0.014 0.000 0.336 424 W C -1.652 174.955 176.519 0.146 0.000 1.173 424 W CA -1.670 55.799 57.345 0.208 0.000 1.185 424 W CB 1.482 31.055 29.460 0.190 0.000 1.425 424 W HN 0.694 nan 8.180 nan 0.000 0.536 425 P HA 0.174 nan 4.420 nan 0.000 0.274 425 P C -0.867 176.660 177.300 0.380 0.000 1.246 425 P CA -0.322 63.087 63.100 0.516 0.000 0.795 425 P CB 0.812 32.747 31.700 0.391 0.000 1.006 426 F N 1.916 122.074 119.950 0.347 0.000 2.608 426 F HA 0.093 4.630 4.527 0.017 0.000 0.380 426 F C 0.594 176.376 175.800 -0.029 0.000 1.083 426 F CA 0.417 58.431 58.000 0.024 0.000 1.266 426 F CB 0.024 39.166 39.000 0.237 0.000 1.076 426 F HN 0.314 nan 8.300 nan 0.000 0.574 427 N N 4.437 122.725 118.700 -0.686 0.000 2.673 427 N HA 0.142 4.891 4.740 0.015 0.000 0.265 427 N C -1.873 173.245 175.510 -0.652 0.000 1.709 427 N CA -0.362 52.389 53.050 -0.498 0.000 0.792 427 N CB 0.177 38.520 38.487 -0.240 0.000 1.286 427 N HN 0.515 nan 8.380 nan 0.000 0.506 428 Q N 0.474 119.676 119.800 -0.996 0.000 2.356 428 Q HA 0.264 4.613 4.340 0.015 0.000 0.270 428 Q C -0.610 175.137 176.000 -0.422 0.000 1.058 428 Q CA -0.646 54.742 55.803 -0.693 0.000 0.802 428 Q CB 2.437 30.674 28.738 -0.833 0.000 1.303 428 Q HN 0.291 nan 8.270 nan 0.000 0.444 429 K N 1.183 121.402 120.400 -0.301 0.000 2.489 429 K HA 0.196 4.525 4.320 0.015 0.000 0.278 429 K C -0.849 175.519 176.600 -0.387 0.000 1.000 429 K CA 0.075 56.187 56.287 -0.292 0.000 1.012 429 K CB 0.480 32.859 32.500 -0.201 0.000 0.903 429 K HN 0.313 nan 8.250 nan 0.000 0.485 430 V N 4.057 123.570 119.914 -0.669 0.000 2.443 430 V HA 0.202 4.331 4.120 0.015 0.000 0.293 430 V C -0.600 175.081 176.094 -0.688 0.000 1.021 430 V CA -0.809 61.016 62.300 -0.792 0.000 0.848 430 V CB 1.889 32.925 31.823 -1.312 0.000 0.998 430 V HN 0.848 nan 8.190 nan 0.000 0.424 431 T N 6.847 121.204 114.554 -0.328 0.000 2.771 431 T HA 0.683 5.042 4.350 0.015 0.000 0.281 431 T C -0.379 174.286 174.700 -0.058 0.000 0.982 431 T CA -0.286 61.716 62.100 -0.163 0.000 0.978 431 T CB 0.828 69.648 68.868 -0.080 0.000 0.930 431 T HN 0.345 nan 8.240 nan 0.000 0.447 432 L N 4.018 125.260 121.223 0.031 0.000 2.346 432 L HA 0.700 5.049 4.340 0.015 0.000 0.276 432 L C -0.304 176.715 176.870 0.249 0.000 1.006 432 L CA -0.815 54.076 54.840 0.085 0.000 0.817 432 L CB 1.681 43.735 42.059 -0.008 0.000 1.272 432 L HN 0.453 nan 8.230 nan 0.000 0.421 433 M N 3.767 123.500 119.600 0.222 0.000 2.550 433 M HA 0.445 4.934 4.480 0.015 0.000 0.292 433 M C -1.489 175.018 176.300 0.346 0.000 1.221 433 M CA -0.698 54.800 55.300 0.330 0.000 0.873 433 M CB 3.207 35.879 32.600 0.119 0.000 1.727 433 M HN 0.297 nan 8.290 nan 0.000 0.459 434 L N 3.431 124.909 121.223 0.424 0.000 2.337 434 L HA 0.526 4.875 4.340 0.015 0.000 0.269 434 L C -1.260 175.834 176.870 0.373 0.000 1.018 434 L CA -0.219 54.839 54.840 0.364 0.000 0.876 434 L CB 0.703 42.979 42.059 0.362 0.000 1.236 434 L HN 0.621 nan 8.230 nan 0.000 0.436 435 L N 3.223 124.607 121.223 0.267 0.000 2.490 435 L HA 0.132 4.482 4.340 0.015 0.000 0.274 435 L C 0.103 177.202 176.870 0.382 0.000 1.201 435 L CA 0.001 54.997 54.840 0.259 0.000 0.869 435 L CB 0.317 42.400 42.059 0.040 0.000 1.123 435 L HN 0.615 nan 8.230 nan 0.000 0.484 436 D N 2.733 123.399 120.400 0.444 0.000 2.313 436 D HA 0.077 4.726 4.640 0.015 0.000 0.239 436 D C 0.406 176.661 176.300 -0.075 0.000 1.142 436 D CA -0.183 53.735 54.000 -0.138 0.000 0.847 436 D CB 0.988 41.523 40.800 -0.442 0.000 1.082 436 D HN 0.413 nan 8.370 nan 0.000 0.480 437 Q N 2.709 122.446 119.800 -0.106 0.000 2.408 437 Q HA 0.037 4.386 4.340 0.015 0.000 0.214 437 Q C -0.056 175.877 176.000 -0.113 0.000 0.957 437 Q CA 0.268 56.020 55.803 -0.086 0.000 0.965 437 Q CB 0.043 28.759 28.738 -0.036 0.000 0.991 437 Q HN 0.399 nan 8.270 nan 0.000 0.505 438 N N -0.348 118.260 118.700 -0.154 0.000 2.118 438 N HA 0.055 4.804 4.740 0.015 0.000 0.226 438 N C -0.626 174.784 175.510 -0.167 0.000 1.305 438 N CA -0.127 52.833 53.050 -0.151 0.000 0.890 438 N CB 0.748 39.132 38.487 -0.172 0.000 1.118 438 N HN 0.053 nan 8.380 nan 0.000 0.511 439 N N -0.356 118.229 118.700 -0.191 0.000 2.681 439 N HA -0.272 4.478 4.740 0.015 0.000 0.250 439 N C 1.073 176.379 175.510 -0.341 0.000 1.133 439 N CA 1.247 54.153 53.050 -0.242 0.000 0.732 439 N CB -0.819 37.616 38.487 -0.086 0.000 1.107 439 N HN 0.568 nan 8.380 nan 0.000 0.559 440 R N 0.554 120.838 120.500 -0.359 0.000 1.967 440 R HA 0.384 4.733 4.340 0.015 0.000 0.184 440 R C 1.307 177.414 176.300 -0.321 0.000 1.350 440 R CA 1.616 57.551 56.100 -0.275 0.000 1.232 440 R CB -1.140 29.031 30.300 -0.216 0.000 0.813 440 R HN 0.458 nan 8.270 nan 0.000 0.512 441 E N 2.520 122.557 120.200 -0.273 0.000 2.103 441 E HA 0.433 4.792 4.350 0.015 0.000 0.254 441 E C -0.844 175.724 176.600 -0.054 0.000 0.940 441 E CA -0.724 55.588 56.400 -0.147 0.000 0.771 441 E CB -0.383 29.294 29.700 -0.038 0.000 1.153 441 E HN 0.578 nan 8.360 nan 0.000 0.428 442 H N 0.306 119.415 119.070 0.065 0.000 2.790 442 H HA 0.192 4.758 4.556 0.016 0.000 0.358 442 H C 0.247 175.664 175.328 0.148 0.000 1.103 442 H CA -0.444 55.689 56.048 0.142 0.000 1.426 442 H CB 1.608 31.424 29.762 0.090 0.000 1.424 442 H HN 0.325 nan 8.280 nan 0.000 0.599 443 V N 5.752 125.854 119.914 0.313 0.000 2.322 443 V HA 0.121 4.251 4.120 0.015 0.000 0.258 443 V C 0.733 176.845 176.094 0.030 0.000 1.074 443 V CA -0.064 62.244 62.300 0.015 0.000 0.909 443 V CB -0.376 31.313 31.823 -0.224 0.000 1.090 443 V HN 0.498 nan 8.190 nan 0.000 0.486 444 I N 3.637 124.224 120.570 0.029 0.000 2.530 444 I HA 0.740 4.919 4.170 0.015 0.000 0.297 444 I C -1.116 175.048 176.117 0.079 0.000 1.011 444 I CA -0.182 61.183 61.300 0.108 0.000 1.107 444 I CB 2.151 40.214 38.000 0.105 0.000 1.285 444 I HN 0.542 nan 8.210 nan 0.000 0.436 445 D N 4.859 125.376 120.400 0.195 0.000 2.583 445 D HA 0.840 5.489 4.640 0.015 0.000 0.248 445 D C -1.735 174.650 176.300 0.143 0.000 1.209 445 D CA -0.207 53.900 54.000 0.178 0.000 0.848 445 D CB 2.526 43.500 40.800 0.291 0.000 1.431 445 D HN 0.836 nan 8.370 nan 0.000 0.436 446 A N 0.344 123.230 122.820 0.110 0.000 2.599 446 A HA 0.852 5.181 4.320 0.015 0.000 0.290 446 A C -1.742 175.901 177.584 0.098 0.000 1.101 446 A CA -0.628 51.401 52.037 -0.012 0.000 0.674 446 A CB 1.151 20.121 19.000 -0.049 0.000 1.277 446 A HN 0.769 nan 8.150 nan 0.000 0.419 447 F N -1.728 118.209 119.950 -0.022 0.000 2.807 447 F HA 0.775 5.310 4.527 0.014 0.000 0.316 447 F C -1.204 174.546 175.800 -0.085 0.000 1.162 447 F CA -1.031 56.948 58.000 -0.036 0.000 0.910 447 F CB 0.967 39.964 39.000 -0.005 0.000 1.314 447 F HN 0.588 nan 8.300 nan 0.000 0.454 448 R N 1.407 122.086 120.500 0.298 0.000 2.437 448 R HA 0.558 4.907 4.340 0.015 0.000 0.310 448 R C -2.788 173.579 176.300 0.111 0.000 0.955 448 R CA -1.764 54.397 56.100 0.102 0.000 0.851 448 R CB 1.807 32.102 30.300 -0.008 0.000 1.161 448 R HN 0.385 nan 8.270 nan 0.000 0.446 449 P HA -0.125 nan 4.420 nan 0.000 0.264 449 P C -0.637 176.436 177.300 -0.379 0.000 1.179 449 P CA 0.191 62.916 63.100 -0.625 0.000 0.763 449 P CB 0.459 31.513 31.700 -1.076 0.000 0.806 450 D N 2.796 123.035 120.400 -0.268 0.000 2.470 450 D HA 0.006 4.655 4.640 0.015 0.000 0.226 450 D C 1.078 177.436 176.300 0.097 0.000 1.196 450 D CA 0.002 54.003 54.000 0.002 0.000 0.979 450 D CB -0.244 40.621 40.800 0.109 0.000 1.059 450 D HN -0.060 nan 8.370 nan 0.000 0.515 451 V N 2.979 122.916 119.914 0.038 0.000 2.495 451 V HA -0.338 3.791 4.120 0.015 0.000 0.260 451 V C 2.335 178.527 176.094 0.162 0.000 1.097 451 V CA 2.518 64.882 62.300 0.107 0.000 1.105 451 V CB -1.040 30.818 31.823 0.059 0.000 0.678 451 V HN 0.799 nan 8.190 nan 0.000 0.469 452 T N -4.136 110.499 114.554 0.135 0.000 3.107 452 T HA 0.126 4.485 4.350 0.015 0.000 0.249 452 T C 0.813 175.598 174.700 0.142 0.000 1.096 452 T CA 0.586 62.758 62.100 0.121 0.000 1.012 452 T CB 0.190 69.106 68.868 0.081 0.000 0.977 452 T HN 0.303 nan 8.240 nan 0.000 0.527 453 S N 1.586 117.416 115.700 0.217 0.000 2.565 453 S HA 0.345 4.824 4.470 0.015 0.000 0.274 453 S C 1.591 176.300 174.600 0.181 0.000 1.309 453 S CA -0.173 58.157 58.200 0.217 0.000 1.043 453 S CB 0.914 64.325 63.200 0.352 0.000 0.939 453 S HN 0.554 nan 8.310 nan 0.000 0.504 454 S N 3.387 119.129 115.700 0.069 0.000 2.447 454 S HA -0.062 4.417 4.470 0.015 0.000 0.233 454 S C 1.704 176.261 174.600 -0.072 0.000 1.006 454 S CA 1.052 59.259 58.200 0.012 0.000 0.957 454 S CB -0.396 62.791 63.200 -0.021 0.000 0.773 454 S HN 0.593 nan 8.310 nan 0.000 0.507 455 S N 0.918 116.508 115.700 -0.184 0.000 2.500 455 S HA 0.130 4.609 4.470 0.015 0.000 0.239 455 S C 0.279 174.374 174.600 -0.842 0.000 0.989 455 S CA 0.820 58.688 58.200 -0.554 0.000 0.951 455 S CB -0.397 62.337 63.200 -0.777 0.000 0.759 455 S HN 0.726 nan 8.310 nan 0.000 0.523 456 F N 0.582 120.630 119.950 0.164 0.000 2.791 456 F HA 0.372 4.909 4.527 0.016 0.000 0.316 456 F C 0.599 176.610 175.800 0.352 0.000 1.134 456 F CA -0.714 57.460 58.000 0.290 0.000 1.222 456 F CB 0.281 39.502 39.000 0.368 0.000 1.034 456 F HN -0.071 nan 8.300 nan 0.000 0.516 457 Q N 0.865 120.826 119.800 0.269 0.000 2.199 457 Q HA 0.288 4.637 4.340 0.015 0.000 0.232 457 Q C 0.326 176.309 176.000 -0.028 0.000 0.969 457 Q CA -0.788 55.135 55.803 0.200 0.000 0.925 457 Q CB 0.946 29.720 28.738 0.059 0.000 1.198 457 Q HN 0.296 nan 8.270 nan 0.000 0.494 458 R N 1.337 121.594 120.500 -0.406 0.000 2.522 458 R HA 0.110 4.460 4.340 0.015 0.000 0.284 458 R C -2.118 173.787 176.300 -0.658 0.000 1.032 458 R CA -0.959 54.335 56.100 -1.343 0.000 1.049 458 R CB -0.138 29.282 30.300 -1.466 0.000 0.956 458 R HN 0.248 nan 8.270 nan 0.000 0.422 459 P HA -0.048 nan 4.420 nan 0.000 0.269 459 P C -0.325 176.829 177.300 -0.243 0.000 1.209 459 P CA -0.239 62.679 63.100 -0.303 0.000 0.776 459 P CB 1.014 32.578 31.700 -0.227 0.000 0.876 460 V N 1.512 121.321 119.914 -0.175 0.000 3.307 460 V HA 0.087 4.216 4.120 0.015 0.000 0.244 460 V C 0.833 176.859 176.094 -0.113 0.000 1.196 460 V CA 0.963 63.183 62.300 -0.135 0.000 1.132 460 V CB -0.488 31.268 31.823 -0.110 0.000 0.875 460 V HN 0.501 nan 8.190 nan 0.000 0.468 461 N N 0.353 118.983 118.700 -0.117 0.000 2.643 461 N HA 0.144 4.893 4.740 0.015 0.000 0.305 461 N C 0.545 175.983 175.510 -0.121 0.000 1.283 461 N CA -0.208 52.777 53.050 -0.108 0.000 0.946 461 N CB 0.690 39.115 38.487 -0.103 0.000 1.149 461 N HN 0.001 nan 8.380 nan 0.000 0.600 462 D N -0.212 120.112 120.400 -0.126 0.000 2.178 462 D HA 0.001 4.650 4.640 0.015 0.000 0.202 462 D C -0.284 175.913 176.300 -0.172 0.000 0.974 462 D CA 1.585 55.499 54.000 -0.144 0.000 0.841 462 D CB 0.350 41.053 40.800 -0.162 0.000 0.953 462 D HN 0.318 nan 8.370 nan 0.000 0.478 463 M N -0.481 119.016 119.600 -0.172 0.000 2.531 463 M HA 0.303 4.792 4.480 0.015 0.000 0.286 463 M C -0.766 175.439 176.300 -0.158 0.000 1.232 463 M CA -0.992 54.198 55.300 -0.183 0.000 0.877 463 M CB 2.305 34.789 32.600 -0.194 0.000 1.726 463 M HN -0.328 nan 8.290 nan 0.000 0.463 464 N N 0.827 119.418 118.700 -0.182 0.000 2.447 464 N HA 0.549 5.299 4.740 0.015 0.000 0.271 464 N C -0.725 174.687 175.510 -0.164 0.000 1.226 464 N CA -0.428 52.514 53.050 -0.180 0.000 0.980 464 N CB 0.748 39.096 38.487 -0.231 0.000 1.206 464 N HN 0.569 nan 8.380 nan 0.000 0.558 465 I N 1.225 121.700 120.570 -0.158 0.000 2.598 465 I HA 0.026 4.205 4.170 0.015 0.000 0.284 465 I C 0.973 176.987 176.117 -0.171 0.000 1.140 465 I CA -0.284 60.933 61.300 -0.139 0.000 1.420 465 I CB 0.184 38.109 38.000 -0.124 0.000 1.387 465 I HN 0.423 nan 8.210 nan 0.000 0.553 466 A N 5.412 128.146 122.820 -0.144 0.000 2.483 466 A HA 0.315 4.644 4.320 0.015 0.000 0.238 466 A C 0.258 177.811 177.584 -0.052 0.000 1.070 466 A CA 0.106 52.083 52.037 -0.101 0.000 0.770 466 A CB 0.423 19.350 19.000 -0.122 0.000 1.008 466 A HN 0.681 nan 8.150 nan 0.000 0.497 467 S N 0.754 116.555 115.700 0.168 0.000 2.575 467 S HA 0.757 5.236 4.470 0.015 0.000 0.278 467 S C 0.060 174.921 174.600 0.436 0.000 1.139 467 S CA 0.379 58.737 58.200 0.264 0.000 0.954 467 S CB 1.077 64.365 63.200 0.147 0.000 1.054 467 S HN 2.088 nan 8.310 nan 0.000 0.483 468 G N 2.083 111.122 108.800 0.399 0.000 2.725 468 G HA2 0.287 4.256 3.960 0.015 0.000 0.098 468 G HA3 0.287 4.256 3.960 0.015 0.000 0.098 468 G C -1.386 173.445 174.900 -0.116 0.000 1.188 468 G CA 0.080 45.231 45.100 0.086 0.000 1.237 468 G HN 0.876 nan 8.290 nan 0.000 0.596 469 C N 2.417 121.523 119.300 -0.323 0.000 2.301 469 C HA 0.503 4.973 4.460 0.015 0.000 0.313 469 C C -1.308 173.448 174.990 -0.390 0.000 1.121 469 C CA -0.722 58.179 59.018 -0.194 0.000 1.507 469 C CB 1.209 29.008 27.740 0.099 0.000 1.975 469 C HN 0.469 nan 8.230 nan 0.000 0.425 470 P HA -0.036 nan 4.420 nan 0.000 0.217 470 P C 0.208 177.465 177.300 -0.071 0.000 1.151 470 P CA 1.197 64.243 63.100 -0.090 0.000 0.828 470 P CB 0.176 31.918 31.700 0.071 0.000 0.788 471 L N -1.680 119.453 121.223 -0.150 0.000 2.701 471 L HA 0.292 4.641 4.340 0.015 0.000 0.237 471 L C 0.833 177.542 176.870 -0.269 0.000 1.204 471 L CA -0.443 54.143 54.840 -0.424 0.000 1.109 471 L CB -0.200 41.468 42.059 -0.650 0.000 1.409 471 L HN -0.087 nan 8.230 nan 0.000 0.428 472 F N 1.051 120.887 119.950 -0.190 0.000 2.123 472 F HA 0.087 4.624 4.527 0.017 0.000 0.289 472 F C 0.912 176.694 175.800 -0.031 0.000 1.099 472 F CA 0.268 58.207 58.000 -0.102 0.000 1.234 472 F CB 0.419 39.373 39.000 -0.077 0.000 1.034 472 F HN 0.355 nan 8.300 nan 0.000 0.479 473 C N 2.125 121.472 119.300 0.077 0.000 2.551 473 C HA 0.533 5.002 4.460 0.015 0.000 0.332 473 C C -2.752 172.343 174.990 0.176 0.000 1.139 473 C CA -2.158 56.847 59.018 -0.021 0.000 1.328 473 C CB 0.772 28.437 27.740 -0.125 0.000 1.903 473 C HN 0.131 nan 8.230 nan 0.000 0.459 474 P HA 0.021 nan 4.420 nan 0.000 0.261 474 P C 0.958 178.220 177.300 -0.063 0.000 1.183 474 P CA 0.411 63.454 63.100 -0.094 0.000 0.761 474 P CB 0.690 32.319 31.700 -0.119 0.000 0.785 475 V N 3.109 122.979 119.914 -0.073 0.000 2.317 475 V HA -0.333 3.796 4.120 0.015 0.000 0.251 475 V C 2.271 178.366 176.094 0.001 0.000 1.065 475 V CA 2.805 65.102 62.300 -0.005 0.000 1.049 475 V CB -1.376 30.439 31.823 -0.014 0.000 0.651 475 V HN 0.707 nan 8.190 nan 0.000 0.450 476 S N -0.547 115.134 115.700 -0.032 0.000 2.356 476 S HA -0.269 4.210 4.470 0.015 0.000 0.223 476 S C 2.031 176.634 174.600 0.005 0.000 1.032 476 S CA 1.400 59.594 58.200 -0.010 0.000 1.005 476 S CB -0.473 62.711 63.200 -0.027 0.000 0.867 476 S HN 0.457 nan 8.310 nan 0.000 0.449 477 K N 2.011 122.398 120.400 -0.022 0.000 2.032 477 K HA -0.208 4.121 4.320 0.015 0.000 0.218 477 K C 1.992 178.588 176.600 -0.007 0.000 1.054 477 K CA 2.178 58.450 56.287 -0.026 0.000 0.941 477 K CB -0.811 31.631 32.500 -0.095 0.000 0.720 477 K HN 0.798 nan 8.250 nan 0.000 0.449 478 M N -1.406 118.159 119.600 -0.058 0.000 2.426 478 M HA 0.109 4.598 4.480 0.015 0.000 0.210 478 M C 1.756 178.126 176.300 0.117 0.000 1.371 478 M CA 1.530 56.832 55.300 0.004 0.000 1.550 478 M CB -1.214 31.376 32.600 -0.017 0.000 0.959 478 M HN 0.184 nan 8.290 nan 0.000 0.761 479 E N 0.115 120.433 120.200 0.196 0.000 3.549 479 E HA -0.392 3.967 4.350 0.015 0.000 0.447 479 E C 2.015 178.705 176.600 0.151 0.000 1.471 479 E CA 4.391 60.936 56.400 0.241 0.000 1.397 479 E CB -2.318 27.488 29.700 0.176 0.000 1.307 479 E HN 1.364 nan 8.360 nan 0.000 0.346 480 A N -0.666 122.215 122.820 0.102 0.000 1.698 480 A HA -0.116 4.213 4.320 0.015 0.000 0.315 480 A C 2.403 180.031 177.584 0.074 0.000 3.574 480 A CA 5.134 57.215 52.037 0.073 0.000 0.952 480 A CB -1.526 17.509 19.000 0.060 0.000 0.759 480 A HN 2.418 nan 8.150 nan 0.000 0.516 481 K N -4.100 116.350 120.400 0.083 0.000 2.936 481 K HA 0.399 4.728 4.320 0.015 0.000 0.295 481 K C 0.722 177.365 176.600 0.072 0.000 2.816 481 K CA 1.295 57.621 56.287 0.065 0.000 1.509 481 K CB -0.819 31.706 32.500 0.042 0.000 3.074 481 K HN 1.148 nan 8.250 nan 0.000 0.344 482 N N -0.452 118.281 118.700 0.055 0.000 1.156 482 N HA -0.208 4.541 4.740 0.015 0.000 0.125 482 N C 0.723 176.202 175.510 -0.052 0.000 0.726 482 N CA 2.905 55.971 53.050 0.026 0.000 0.887 482 N CB -1.364 37.208 38.487 0.142 0.000 1.163 482 N HN 0.777 nan 8.380 nan 0.000 0.564 483 S N -2.963 112.640 115.700 -0.161 0.000 2.820 483 S HA 0.294 4.774 4.470 0.015 0.000 0.265 483 S C 0.430 174.893 174.600 -0.228 0.000 1.043 483 S CA -0.362 57.711 58.200 -0.212 0.000 1.245 483 S CB 0.269 63.298 63.200 -0.284 0.000 1.187 483 S HN 0.443 nan 8.310 nan 0.000 0.673 484 Y N 1.545 121.828 120.300 -0.029 0.000 2.263 484 Y HA 0.146 4.704 4.550 0.014 0.000 0.292 484 Y C 0.988 176.815 175.900 -0.122 0.000 1.130 484 Y CA 0.445 58.518 58.100 -0.045 0.000 1.179 484 Y CB 0.080 38.512 38.460 -0.046 0.000 0.998 484 Y HN 0.033 nan 8.280 nan 0.000 0.532 485 V N 1.544 121.461 119.914 0.004 0.000 2.398 485 V HA 0.486 4.615 4.120 0.015 0.000 0.286 485 V C -0.323 175.751 176.094 -0.033 0.000 1.026 485 V CA -0.891 61.336 62.300 -0.122 0.000 0.868 485 V CB 1.519 33.263 31.823 -0.131 0.000 0.982 485 V HN 0.127 nan 8.190 nan 0.000 0.443 486 R N 2.994 123.479 120.500 -0.025 0.000 2.535 486 R HA 0.301 4.650 4.340 0.015 0.000 0.274 486 R C -1.096 175.216 176.300 0.020 0.000 1.090 486 R CA -0.498 55.608 56.100 0.010 0.000 0.930 486 R CB 1.394 31.705 30.300 0.019 0.000 1.223 486 R HN 0.827 nan 8.270 nan 0.000 0.441 487 D N 3.187 123.602 120.400 0.025 0.000 2.686 487 D HA -0.214 4.435 4.640 0.015 0.000 0.235 487 D C -0.707 175.608 176.300 0.025 0.000 1.160 487 D CA 1.822 55.839 54.000 0.027 0.000 0.645 487 D CB -0.601 40.218 40.800 0.032 0.000 1.039 487 D HN 0.882 nan 8.370 nan 0.000 0.423 488 D N -1.063 119.361 120.400 0.040 0.000 2.740 488 D HA -0.141 4.508 4.640 0.015 0.000 0.231 488 D C -0.582 175.742 176.300 0.039 0.000 1.194 488 D CA 1.531 55.575 54.000 0.074 0.000 0.673 488 D CB -0.747 40.095 40.800 0.071 0.000 0.995 488 D HN 0.704 nan 8.370 nan 0.000 0.411 489 A N 0.093 122.886 122.820 -0.044 0.000 2.599 489 A HA 0.698 5.027 4.320 0.015 0.000 0.294 489 A C -0.588 176.824 177.584 -0.288 0.000 1.055 489 A CA -0.442 51.493 52.037 -0.169 0.000 0.683 489 A CB 1.067 19.954 19.000 -0.189 0.000 1.278 489 A HN 0.741 nan 8.150 nan 0.000 0.412 490 I N -2.557 117.751 120.570 -0.435 0.000 3.174 490 I HA 0.957 5.136 4.170 0.015 0.000 0.313 490 I C -1.686 174.141 176.117 -0.484 0.000 1.155 490 I CA -1.196 59.897 61.300 -0.345 0.000 0.977 490 I CB 2.205 39.937 38.000 -0.447 0.000 1.248 490 I HN 0.435 nan 8.210 nan 0.000 0.453 491 F N 3.348 123.216 119.950 -0.136 0.000 2.529 491 F HA 0.639 5.176 4.527 0.017 0.000 0.320 491 F C -0.383 175.378 175.800 -0.065 0.000 1.118 491 F CA -0.708 57.225 58.000 -0.111 0.000 0.915 491 F CB 1.968 40.922 39.000 -0.076 0.000 1.161 491 F HN 0.164 nan 8.300 nan 0.000 0.445 492 I N 2.767 123.392 120.570 0.092 0.000 2.493 492 I HA 0.431 4.611 4.170 0.015 0.000 0.298 492 I C -0.500 175.704 176.117 0.145 0.000 0.998 492 I CA -0.849 60.528 61.300 0.128 0.000 1.137 492 I CB 2.006 40.106 38.000 0.166 0.000 1.310 492 I HN 0.584 nan 8.210 nan 0.000 0.445 493 K N 3.925 124.391 120.400 0.110 0.000 2.371 493 K HA 0.845 5.174 4.320 0.015 0.000 0.251 493 K C -1.515 175.130 176.600 0.076 0.000 0.934 493 K CA -0.510 55.812 56.287 0.058 0.000 0.798 493 K CB 2.574 35.073 32.500 -0.002 0.000 1.204 493 K HN 0.753 nan 8.250 nan 0.000 0.427 494 A N 4.350 127.210 122.820 0.065 0.000 2.414 494 A HA 0.719 5.048 4.320 0.015 0.000 0.306 494 A C -1.205 176.430 177.584 0.084 0.000 1.054 494 A CA -0.821 51.274 52.037 0.096 0.000 0.724 494 A CB 0.772 19.883 19.000 0.185 0.000 1.267 494 A HN 0.679 nan 8.150 nan 0.000 0.418 495 I N 2.227 122.838 120.570 0.068 0.000 2.478 495 I HA 0.355 4.534 4.170 0.015 0.000 0.287 495 I C -1.003 175.137 176.117 0.038 0.000 1.042 495 I CA -0.850 60.488 61.300 0.064 0.000 1.067 495 I CB 2.181 40.192 38.000 0.018 0.000 1.233 495 I HN 0.303 nan 8.210 nan 0.000 0.431 496 V N 5.027 125.006 119.914 0.109 0.000 2.347 496 V HA 0.175 4.304 4.120 0.015 0.000 0.280 496 V C 0.199 176.306 176.094 0.022 0.000 1.021 496 V CA -0.593 61.743 62.300 0.061 0.000 0.847 496 V CB 1.502 33.453 31.823 0.214 0.000 0.990 496 V HN 0.693 nan 8.190 nan 0.000 0.444 497 D N 3.923 124.286 120.400 -0.062 0.000 2.488 497 D HA 0.034 4.683 4.640 0.015 0.000 0.238 497 D C 0.602 176.873 176.300 -0.048 0.000 1.138 497 D CA 0.296 54.259 54.000 -0.061 0.000 0.873 497 D CB 1.237 41.973 40.800 -0.106 0.000 1.183 497 D HN 0.485 nan 8.370 nan 0.000 0.458 498 L N 2.650 123.864 121.223 -0.015 0.000 2.693 498 L HA 0.071 4.420 4.340 0.015 0.000 0.235 498 L C 0.982 177.842 176.870 -0.016 0.000 1.127 498 L CA -0.170 54.673 54.840 0.005 0.000 0.914 498 L CB 0.135 42.222 42.059 0.046 0.000 1.193 498 L HN 0.283 nan 8.230 nan 0.000 0.502 499 T N 0.997 115.527 114.554 -0.040 0.000 2.891 499 T HA 0.177 4.536 4.350 0.015 0.000 0.296 499 T C 1.283 175.954 174.700 -0.049 0.000 1.025 499 T CA 1.377 63.453 62.100 -0.041 0.000 1.149 499 T CB 0.752 69.588 68.868 -0.053 0.000 1.007 499 T HN 0.651 nan 8.240 nan 0.000 0.528 500 G N 2.510 111.292 108.800 -0.030 0.000 2.253 500 G HA2 -0.220 3.749 3.960 0.015 0.000 0.251 500 G HA3 -0.220 3.749 3.960 0.015 0.000 0.251 500 G C 0.203 175.095 174.900 -0.014 0.000 0.998 500 G CA 0.068 45.151 45.100 -0.029 0.000 0.621 500 G HN 0.642 nan 8.290 nan 0.000 0.524 501 L N 0.000 121.223 121.223 -0.000 0.000 2.949 501 L HA 0.000 4.349 4.340 0.015 0.000 0.249 501 L CA 0.000 54.856 54.840 0.027 0.000 0.813 501 L CB 0.000 42.098 42.059 0.066 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502