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 2grp_1_B DATA FIRST_RESID 431 DATA SEQUENCE PADVSTFLAF PSPEKLLRLG PKSSVLIAQQ TDTSDPEKVV SAFLKVSSVF DATA SEQUENCE KDEATVRMAV QDAVDALMQK AFNSSSFNSN TFLTRLLVHM GLLKSEDKVK DATA SEQUENCE AIANLYGPLM ALNHMVQQDY FPKALAPLLL AFVTKPNSAL ESCSFARHSL DATA SEQUENCE LQTLYKV 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 431 P HA 0.000 nan 4.420 nan 0.000 0.216 431 P C 0.000 177.306 177.300 0.009 0.000 1.155 431 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 431 P CB 0.000 31.701 31.700 0.001 0.000 0.726 432 A N 1.922 124.749 122.820 0.012 0.000 2.593 432 A HA 0.828 5.096 4.320 -0.087 0.000 0.290 432 A C -1.479 176.126 177.584 0.034 0.000 1.126 432 A CA -0.538 51.519 52.037 0.032 0.000 0.695 432 A CB 1.900 20.929 19.000 0.048 0.000 1.290 432 A HN 0.699 nan 8.150 nan 0.000 0.414 433 D N -0.887 119.548 120.400 0.059 0.000 2.340 433 D HA 0.496 5.084 4.640 -0.087 0.000 0.240 433 D C 0.639 176.997 176.300 0.097 0.000 1.001 433 D CA -0.583 53.452 54.000 0.058 0.000 0.888 433 D CB 1.417 42.247 40.800 0.050 0.000 1.310 433 D HN 0.143 nan 8.370 nan 0.000 0.474 434 V N 1.595 121.557 119.914 0.080 0.000 2.324 434 V HA -0.265 3.803 4.120 -0.087 0.000 0.250 434 V C 2.273 178.459 176.094 0.155 0.000 1.060 434 V CA 2.196 64.572 62.300 0.126 0.000 1.042 434 V CB -0.761 31.106 31.823 0.074 0.000 0.650 434 V HN 0.714 nan 8.190 nan 0.000 0.450 435 S N -0.471 115.284 115.700 0.091 0.000 2.382 435 S HA -0.201 4.217 4.470 -0.087 0.000 0.228 435 S C 2.082 176.721 174.600 0.065 0.000 1.027 435 S CA 1.982 60.218 58.200 0.060 0.000 0.991 435 S CB -0.370 62.855 63.200 0.041 0.000 0.823 435 S HN 0.712 nan 8.310 nan 0.000 0.469 436 T N 1.538 116.157 114.554 0.109 0.000 2.857 436 T HA -0.003 4.295 4.350 -0.087 0.000 0.266 436 T C 1.424 176.218 174.700 0.157 0.000 1.048 436 T CA 0.989 63.174 62.100 0.142 0.000 1.139 436 T CB -0.362 68.594 68.868 0.146 0.000 0.874 436 T HN 0.454 nan 8.240 nan 0.000 0.455 437 F N 2.096 122.074 119.950 0.046 0.000 2.075 437 F HA -0.009 4.466 4.527 -0.087 0.000 0.297 437 F C 1.861 177.666 175.800 0.009 0.000 1.113 437 F CA 1.186 59.208 58.000 0.037 0.000 1.218 437 F CB -0.620 38.389 39.000 0.016 0.000 0.984 437 F HN 0.024 nan 8.300 nan 0.000 0.472 438 L N 0.061 121.184 121.223 -0.166 0.000 2.131 438 L HA -0.181 4.107 4.340 -0.087 0.000 0.210 438 L C 2.768 179.432 176.870 -0.343 0.000 1.092 438 L CA 1.033 55.693 54.840 -0.300 0.000 0.759 438 L CB -1.244 40.776 42.059 -0.065 0.000 0.903 438 L HN 0.319 nan 8.230 nan 0.000 0.435 439 A N -0.164 122.479 122.820 -0.295 0.000 1.898 439 A HA -0.076 4.192 4.320 -0.087 0.000 0.216 439 A C 0.779 177.801 177.584 -0.938 0.000 1.181 439 A CA 1.189 52.894 52.037 -0.553 0.000 0.620 439 A CB -0.214 18.544 19.000 -0.403 0.000 0.819 439 A HN 0.360 nan 8.150 nan 0.000 0.442 440 F N -0.523 119.333 119.950 -0.156 0.000 2.769 440 F HA 0.348 4.825 4.527 -0.084 0.000 0.358 440 F C -2.827 172.841 175.800 -0.220 0.000 1.285 440 F CA -2.343 55.570 58.000 -0.145 0.000 1.199 440 F CB 1.083 40.040 39.000 -0.072 0.000 1.558 440 F HN -0.074 nan 8.300 nan 0.000 0.583 441 P HA 0.149 nan 4.420 nan 0.000 0.266 441 P C -0.283 176.966 177.300 -0.086 0.000 1.195 441 P CA 0.250 63.051 63.100 -0.498 0.000 0.768 441 P CB 1.004 32.348 31.700 -0.594 0.000 0.838 442 S N 1.597 117.354 115.700 0.094 0.000 2.543 442 S HA 0.457 4.875 4.470 -0.087 0.000 0.274 442 S C -2.615 172.113 174.600 0.213 0.000 1.149 442 S CA -1.358 56.924 58.200 0.136 0.000 0.866 442 S CB 1.505 64.769 63.200 0.106 0.000 1.111 442 S HN 0.032 nan 8.310 nan 0.000 0.457 443 P HA -0.133 nan 4.420 nan 0.000 0.215 443 P C 1.428 178.771 177.300 0.072 0.000 1.157 443 P CA 1.585 64.740 63.100 0.091 0.000 0.874 443 P CB 0.107 31.831 31.700 0.040 0.000 0.790 444 E N 0.093 120.333 120.200 0.066 0.000 2.058 444 E HA -0.235 4.063 4.350 -0.087 0.000 0.194 444 E C 1.845 178.485 176.600 0.066 0.000 0.997 444 E CA 1.374 57.802 56.400 0.047 0.000 0.801 444 E CB -0.209 29.515 29.700 0.039 0.000 0.746 444 E HN 0.114 nan 8.360 nan 0.000 0.450 445 K N 0.098 120.580 120.400 0.136 0.000 2.097 445 K HA -0.171 4.097 4.320 -0.087 0.000 0.206 445 K C 2.239 178.902 176.600 0.105 0.000 1.049 445 K CA 1.029 57.429 56.287 0.188 0.000 0.933 445 K CB -0.207 32.497 32.500 0.339 0.000 0.717 445 K HN 0.151 nan 8.250 nan 0.000 0.442 446 L N 1.510 122.758 121.223 0.042 0.000 2.017 446 L HA -0.161 4.127 4.340 -0.087 0.000 0.208 446 L C 1.832 178.570 176.870 -0.219 0.000 1.073 446 L CA 1.620 56.237 54.840 -0.370 0.000 0.745 446 L CB -0.394 41.489 42.059 -0.294 0.000 0.894 446 L HN 0.122 nan 8.230 nan 0.000 0.432 447 L N -0.870 120.293 121.223 -0.099 0.000 2.141 447 L HA -0.138 4.150 4.340 -0.087 0.000 0.209 447 L C 2.537 179.371 176.870 -0.060 0.000 1.094 447 L CA 0.862 55.656 54.840 -0.076 0.000 0.763 447 L CB -0.540 41.491 42.059 -0.046 0.000 0.908 447 L HN 0.232 nan 8.230 nan 0.000 0.437 448 R N 0.043 120.520 120.500 -0.039 0.000 2.316 448 R HA -0.016 4.272 4.340 -0.087 0.000 0.202 448 R C 2.007 178.286 176.300 -0.034 0.000 1.029 448 R CA 0.510 56.597 56.100 -0.021 0.000 1.018 448 R CB -0.097 30.208 30.300 0.009 0.000 0.888 448 R HN 0.412 nan 8.270 nan 0.000 0.471 449 L N -0.369 120.809 121.223 -0.075 0.000 2.291 449 L HA 0.039 4.327 4.340 -0.087 0.000 0.214 449 L C 1.068 177.899 176.870 -0.066 0.000 1.120 449 L CA 0.563 55.353 54.840 -0.084 0.000 0.799 449 L CB -0.290 41.670 42.059 -0.164 0.000 0.925 449 L HN 0.345 nan 8.230 nan 0.000 0.446 450 G N -0.513 108.249 108.800 -0.064 0.000 2.541 450 G HA2 -0.139 3.769 3.960 -0.087 0.000 0.686 450 G HA3 -0.139 3.769 3.960 -0.087 0.000 0.686 450 G C -2.343 172.524 174.900 -0.054 0.000 1.286 450 G CA -0.298 44.773 45.100 -0.049 0.000 0.894 450 G HN -0.074 nan 8.290 nan 0.000 0.575 451 P HA 0.050 nan 4.420 nan 0.000 0.234 451 P C 0.742 178.019 177.300 -0.039 0.000 1.167 451 P CA 1.014 64.091 63.100 -0.039 0.000 0.763 451 P CB 0.034 31.717 31.700 -0.028 0.000 0.835 452 K N -0.174 120.201 120.400 -0.042 0.000 2.455 452 K HA 0.126 4.394 4.320 -0.087 0.000 0.206 452 K C 1.866 178.433 176.600 -0.055 0.000 1.027 452 K CA 0.150 56.413 56.287 -0.040 0.000 1.113 452 K CB 0.178 32.659 32.500 -0.031 0.000 0.850 452 K HN 0.059 nan 8.250 nan 0.000 0.503 453 S N 0.833 116.487 115.700 -0.076 0.000 2.392 453 S HA -0.283 4.135 4.470 -0.087 0.000 0.232 453 S C 2.158 176.696 174.600 -0.104 0.000 1.041 453 S CA 1.974 60.106 58.200 -0.113 0.000 1.026 453 S CB -0.579 62.523 63.200 -0.163 0.000 0.845 453 S HN 0.373 nan 8.310 nan 0.000 0.465 454 S N 2.031 117.685 115.700 -0.077 0.000 2.359 454 S HA -0.092 4.326 4.470 -0.087 0.000 0.224 454 S C 1.892 176.464 174.600 -0.047 0.000 1.035 454 S CA 1.250 59.417 58.200 -0.055 0.000 1.018 454 S CB -1.253 61.929 63.200 -0.029 0.000 0.876 454 S HN 0.432 nan 8.310 nan 0.000 0.448 455 V N 2.572 122.461 119.914 -0.041 0.000 2.343 455 V HA -0.119 3.949 4.120 -0.087 0.000 0.247 455 V C 2.596 178.666 176.094 -0.040 0.000 1.051 455 V CA 1.763 64.041 62.300 -0.037 0.000 1.036 455 V CB -1.019 30.786 31.823 -0.030 0.000 0.654 455 V HN 0.455 nan 8.190 nan 0.000 0.451 456 L N -0.662 120.535 121.223 -0.044 0.000 2.083 456 L HA -0.163 4.125 4.340 -0.087 0.000 0.209 456 L C 2.492 179.342 176.870 -0.033 0.000 1.083 456 L CA 1.200 56.017 54.840 -0.038 0.000 0.752 456 L CB -0.559 41.474 42.059 -0.044 0.000 0.899 456 L HN 0.258 nan 8.230 nan 0.000 0.433 457 I N 0.371 120.914 120.570 -0.044 0.000 2.179 457 I HA -0.252 3.866 4.170 -0.087 0.000 0.242 457 I C 2.853 178.959 176.117 -0.017 0.000 1.088 457 I CA 1.697 62.986 61.300 -0.020 0.000 1.357 457 I CB -1.393 36.592 38.000 -0.026 0.000 1.051 457 I HN 0.189 nan 8.210 nan 0.000 0.409 458 A N 0.176 122.973 122.820 -0.038 0.000 1.898 458 A HA -0.256 4.012 4.320 -0.087 0.000 0.216 458 A C 2.362 179.914 177.584 -0.053 0.000 1.181 458 A CA 1.723 53.724 52.037 -0.060 0.000 0.620 458 A CB -0.788 18.163 19.000 -0.080 0.000 0.819 458 A HN 0.543 nan 8.150 nan 0.000 0.442 459 Q N -1.012 118.763 119.800 -0.041 0.000 2.084 459 Q HA -0.212 4.076 4.340 -0.087 0.000 0.202 459 Q C 1.362 177.348 176.000 -0.024 0.000 0.978 459 Q CA 1.548 57.331 55.803 -0.034 0.000 0.844 459 Q CB -0.105 28.617 28.738 -0.027 0.000 0.898 459 Q HN 0.576 nan 8.270 nan 0.000 0.426 460 Q N 0.172 119.963 119.800 -0.015 0.000 2.365 460 Q HA 0.105 4.393 4.340 -0.087 0.000 0.203 460 Q C -0.255 175.744 176.000 -0.001 0.000 0.929 460 Q CA 0.382 56.182 55.803 -0.004 0.000 0.948 460 Q CB 0.920 29.663 28.738 0.008 0.000 1.043 460 Q HN 0.161 nan 8.270 nan 0.000 0.505 461 T N 1.184 115.731 114.554 -0.012 0.000 2.824 461 T HA 0.129 4.427 4.350 -0.087 0.000 0.280 461 T C -0.468 174.219 174.700 -0.021 0.000 0.995 461 T CA -0.656 61.438 62.100 -0.011 0.000 1.009 461 T CB 1.409 70.268 68.868 -0.015 0.000 0.955 461 T HN -0.053 nan 8.240 nan 0.000 0.452 462 D N 2.525 122.922 120.400 -0.006 0.000 2.470 462 D HA 0.080 4.668 4.640 -0.087 0.000 0.226 462 D C 1.525 177.828 176.300 0.005 0.000 1.196 462 D CA -0.332 53.668 54.000 -0.000 0.000 0.979 462 D CB 0.245 41.052 40.800 0.012 0.000 1.059 462 D HN 0.560 nan 8.370 nan 0.000 0.515 463 T N -0.684 113.848 114.554 -0.037 0.000 3.163 463 T HA -0.129 4.169 4.350 -0.087 0.000 0.260 463 T C 1.675 176.404 174.700 0.050 0.000 1.156 463 T CA 0.673 62.726 62.100 -0.079 0.000 1.072 463 T CB -0.293 68.425 68.868 -0.250 0.000 0.937 463 T HN 0.234 nan 8.240 nan 0.000 0.528 464 S N 0.145 115.893 115.700 0.081 0.000 2.496 464 S HA 0.030 4.448 4.470 -0.087 0.000 0.224 464 S C 0.499 175.194 174.600 0.159 0.000 0.996 464 S CA -0.115 58.166 58.200 0.135 0.000 0.927 464 S CB -0.217 63.023 63.200 0.067 0.000 0.774 464 S HN 0.479 nan 8.310 nan 0.000 0.524 465 D N 1.972 122.459 120.400 0.145 0.000 2.392 465 D HA 0.433 5.021 4.640 -0.087 0.000 0.228 465 D C -2.057 174.349 176.300 0.176 0.000 1.074 465 D CA -2.530 51.536 54.000 0.110 0.000 0.838 465 D CB 1.913 42.753 40.800 0.066 0.000 1.067 465 D HN -0.067 nan 8.370 nan 0.000 0.511 466 P HA -0.175 nan 4.420 nan 0.000 0.215 466 P C 1.052 178.458 177.300 0.176 0.000 1.157 466 P CA 1.121 64.296 63.100 0.124 0.000 0.874 466 P CB 0.415 32.030 31.700 -0.141 0.000 0.790 467 E N 0.174 120.424 120.200 0.084 0.000 2.118 467 E HA -0.201 4.097 4.350 -0.087 0.000 0.195 467 E C 1.745 178.372 176.600 0.044 0.000 0.992 467 E CA 1.560 57.995 56.400 0.058 0.000 0.804 467 E CB -0.506 29.225 29.700 0.052 0.000 0.741 467 E HN 0.120 nan 8.360 nan 0.000 0.458 468 K N -0.550 119.892 120.400 0.070 0.000 2.155 468 K HA -0.030 4.238 4.320 -0.087 0.000 0.203 468 K C 2.027 178.679 176.600 0.087 0.000 1.052 468 K CA 1.081 57.400 56.287 0.054 0.000 0.948 468 K CB 0.130 32.659 32.500 0.047 0.000 0.728 468 K HN 0.058 nan 8.250 nan 0.000 0.448 469 V N 0.942 120.954 119.914 0.163 0.000 2.379 469 V HA -0.189 3.879 4.120 -0.087 0.000 0.245 469 V C 2.261 178.545 176.094 0.317 0.000 1.044 469 V CA 1.258 63.672 62.300 0.189 0.000 1.036 469 V CB -0.266 31.665 31.823 0.179 0.000 0.664 469 V HN 0.039 nan 8.190 nan 0.000 0.453 470 V N -0.175 119.926 119.914 0.312 0.000 2.287 470 V HA -0.283 3.785 4.120 -0.087 0.000 0.248 470 V C 2.707 178.856 176.094 0.091 0.000 1.053 470 V CA 2.480 64.892 62.300 0.187 0.000 1.027 470 V CB -0.713 31.059 31.823 -0.086 0.000 0.646 470 V HN 0.623 nan 8.190 nan 0.000 0.447 471 S N -0.335 115.342 115.700 -0.039 0.000 2.359 471 S HA -0.220 4.198 4.470 -0.087 0.000 0.224 471 S C 2.142 176.744 174.600 0.004 0.000 1.035 471 S CA 1.810 59.960 58.200 -0.084 0.000 1.018 471 S CB -0.386 62.756 63.200 -0.097 0.000 0.876 471 S HN 0.624 nan 8.310 nan 0.000 0.448 472 A N 0.735 123.593 122.820 0.064 0.000 1.877 472 A HA -0.028 4.240 4.320 -0.087 0.000 0.216 472 A C 2.018 179.679 177.584 0.127 0.000 1.186 472 A CA 1.758 53.847 52.037 0.086 0.000 0.620 472 A CB -1.224 17.830 19.000 0.091 0.000 0.822 472 A HN 0.696 nan 8.150 nan 0.000 0.443 473 F N 0.629 120.625 119.950 0.077 0.000 2.126 473 F HA -0.171 4.305 4.527 -0.086 0.000 0.299 473 F C 1.856 177.708 175.800 0.087 0.000 1.096 473 F CA 1.862 59.929 58.000 0.112 0.000 1.255 473 F CB -0.278 38.848 39.000 0.210 0.000 0.997 473 F HN 0.143 nan 8.300 nan 0.000 0.479 474 L N -0.095 121.090 121.223 -0.062 0.000 2.109 474 L HA -0.175 4.113 4.340 -0.087 0.000 0.207 474 L C 2.445 179.217 176.870 -0.163 0.000 1.086 474 L CA 1.340 56.080 54.840 -0.167 0.000 0.760 474 L CB -0.621 41.427 42.059 -0.019 0.000 0.910 474 L HN 0.072 nan 8.230 nan 0.000 0.437 475 K N -0.426 119.908 120.400 -0.111 0.000 2.057 475 K HA -0.117 4.151 4.320 -0.087 0.000 0.206 475 K C 2.051 178.605 176.600 -0.077 0.000 1.050 475 K CA 1.080 57.285 56.287 -0.135 0.000 0.935 475 K CB -0.167 32.231 32.500 -0.170 0.000 0.715 475 K HN 0.061 nan 8.250 nan 0.000 0.439 476 V N 1.618 121.550 119.914 0.030 0.000 2.261 476 V HA -0.264 3.804 4.120 -0.087 0.000 0.246 476 V C 2.411 178.526 176.094 0.036 0.000 1.047 476 V CA 2.275 64.683 62.300 0.180 0.000 1.015 476 V CB -0.588 31.306 31.823 0.118 0.000 0.642 476 V HN 0.450 nan 8.190 nan 0.000 0.446 477 S N 1.071 116.647 115.700 -0.206 0.000 2.442 477 S HA -0.178 4.240 4.470 -0.087 0.000 0.236 477 S C 1.993 176.555 174.600 -0.064 0.000 1.007 477 S CA 1.453 59.523 58.200 -0.217 0.000 0.965 477 S CB -0.725 62.127 63.200 -0.581 0.000 0.773 477 S HN 0.748 nan 8.310 nan 0.000 0.504 478 S N 1.506 117.173 115.700 -0.054 0.000 2.507 478 S HA -0.014 4.404 4.470 -0.087 0.000 0.235 478 S C 1.507 176.154 174.600 0.079 0.000 0.988 478 S CA 0.594 58.797 58.200 0.005 0.000 0.944 478 S CB -0.741 62.441 63.200 -0.030 0.000 0.762 478 S HN 1.011 nan 8.310 nan 0.000 0.526 479 V N -2.505 117.479 119.914 0.117 0.000 3.376 479 V HA 0.491 4.559 4.120 -0.087 0.000 0.313 479 V C 0.374 176.561 176.094 0.154 0.000 1.393 479 V CA -1.050 61.336 62.300 0.142 0.000 1.125 479 V CB -1.516 30.417 31.823 0.184 0.000 1.037 479 V HN 0.353 nan 8.190 nan 0.000 0.440 480 F N 2.994 122.959 119.950 0.024 0.000 2.607 480 F HA 0.440 4.917 4.527 -0.084 0.000 0.374 480 F C 0.385 176.247 175.800 0.103 0.000 1.104 480 F CA 0.672 58.675 58.000 0.006 0.000 1.296 480 F CB 0.324 39.259 39.000 -0.108 0.000 1.085 480 F HN 0.042 nan 8.300 nan 0.000 0.584 481 K N 4.325 124.424 120.400 -0.501 0.000 2.523 481 K HA 0.120 4.388 4.320 -0.087 0.000 0.257 481 K C -1.585 174.746 176.600 -0.449 0.000 0.932 481 K CA -0.813 55.373 56.287 -0.168 0.000 0.812 481 K CB 1.693 34.138 32.500 -0.091 0.000 1.326 481 K HN 0.508 nan 8.250 nan 0.000 0.433 482 D N 2.474 122.855 120.400 -0.032 0.000 2.671 482 D HA -0.009 4.579 4.640 -0.087 0.000 0.228 482 D C -0.573 175.692 176.300 -0.059 0.000 1.102 482 D CA 0.563 54.566 54.000 0.005 0.000 1.044 482 D CB 0.259 41.185 40.800 0.210 0.000 1.113 482 D HN 0.236 nan 8.370 nan 0.000 0.480 483 E N 1.078 121.186 120.200 -0.153 0.000 2.308 483 E HA 0.380 4.678 4.350 -0.087 0.000 0.275 483 E C 0.468 176.996 176.600 -0.119 0.000 0.890 483 E CA -0.676 55.663 56.400 -0.102 0.000 0.754 483 E CB 1.673 31.319 29.700 -0.090 0.000 1.207 483 E HN 0.132 nan 8.360 nan 0.000 0.426 484 A N 3.349 126.126 122.820 -0.072 0.000 1.879 484 A HA -0.347 3.921 4.320 -0.087 0.000 0.222 484 A C 1.963 179.499 177.584 -0.080 0.000 1.368 484 A CA 3.943 55.943 52.037 -0.062 0.000 0.707 484 A CB -1.827 17.150 19.000 -0.037 0.000 0.846 484 A HN 0.862 nan 8.150 nan 0.000 0.468 485 T N -2.633 111.878 114.554 -0.072 0.000 2.684 485 T HA -0.149 4.149 4.350 -0.087 0.000 0.267 485 T C 1.691 176.331 174.700 -0.100 0.000 1.036 485 T CA 2.109 64.165 62.100 -0.073 0.000 1.148 485 T CB -1.068 67.766 68.868 -0.057 0.000 0.863 485 T HN 0.183 nan 8.240 nan 0.000 0.436 486 V N 1.907 121.745 119.914 -0.127 0.000 2.307 486 V HA -0.103 3.965 4.120 -0.087 0.000 0.245 486 V C 3.000 178.949 176.094 -0.242 0.000 1.045 486 V CA 2.125 64.328 62.300 -0.163 0.000 1.024 486 V CB -0.862 30.858 31.823 -0.173 0.000 0.651 486 V HN 0.503 nan 8.190 nan 0.000 0.449 487 R N -0.104 120.194 120.500 -0.336 0.000 2.083 487 R HA -0.235 4.053 4.340 -0.087 0.000 0.237 487 R C 2.378 178.579 176.300 -0.166 0.000 1.137 487 R CA 2.427 58.286 56.100 -0.402 0.000 0.951 487 R CB -0.344 29.758 30.300 -0.329 0.000 0.851 487 R HN 0.536 nan 8.270 nan 0.000 0.434 488 M N -0.013 119.513 119.600 -0.123 0.000 2.117 488 M HA -0.115 4.313 4.480 -0.087 0.000 0.262 488 M C 2.130 178.382 176.300 -0.079 0.000 1.065 488 M CA 2.101 57.350 55.300 -0.085 0.000 1.114 488 M CB -0.110 32.454 32.600 -0.060 0.000 1.361 488 M HN 0.287 nan 8.290 nan 0.000 0.408 489 A N -0.341 122.428 122.820 -0.086 0.000 1.902 489 A HA -0.106 4.162 4.320 -0.087 0.000 0.217 489 A C 2.049 179.593 177.584 -0.067 0.000 1.181 489 A CA 1.934 53.921 52.037 -0.083 0.000 0.623 489 A CB -1.115 17.825 19.000 -0.101 0.000 0.818 489 A HN 0.433 nan 8.150 nan 0.000 0.443 490 V N -0.053 119.834 119.914 -0.045 0.000 2.307 490 V HA -0.301 3.767 4.120 -0.087 0.000 0.245 490 V C 2.650 178.766 176.094 0.037 0.000 1.045 490 V CA 2.201 64.517 62.300 0.026 0.000 1.024 490 V CB -0.956 30.946 31.823 0.132 0.000 0.651 490 V HN 0.643 nan 8.190 nan 0.000 0.449 491 Q N -0.320 119.469 119.800 -0.017 0.000 2.096 491 Q HA -0.246 4.042 4.340 -0.087 0.000 0.204 491 Q C 2.036 178.028 176.000 -0.012 0.000 0.982 491 Q CA 1.841 57.556 55.803 -0.146 0.000 0.850 491 Q CB -0.296 28.109 28.738 -0.555 0.000 0.901 491 Q HN 0.627 nan 8.270 nan 0.000 0.422 492 D N 0.429 120.823 120.400 -0.010 0.000 2.117 492 D HA -0.104 4.484 4.640 -0.087 0.000 0.198 492 D C 1.802 178.128 176.300 0.045 0.000 0.982 492 D CA 1.281 55.304 54.000 0.039 0.000 0.828 492 D CB -0.233 40.570 40.800 0.005 0.000 0.967 492 D HN 0.254 nan 8.370 nan 0.000 0.464 493 A N 0.727 123.556 122.820 0.016 0.000 1.877 493 A HA -0.143 4.125 4.320 -0.087 0.000 0.216 493 A C 2.539 180.159 177.584 0.060 0.000 1.186 493 A CA 1.295 53.337 52.037 0.007 0.000 0.620 493 A CB -0.801 18.183 19.000 -0.028 0.000 0.822 493 A HN 0.142 nan 8.150 nan 0.000 0.443 494 V N 0.694 120.685 119.914 0.129 0.000 2.343 494 V HA -0.250 3.818 4.120 -0.087 0.000 0.247 494 V C 2.187 178.395 176.094 0.190 0.000 1.051 494 V CA 2.317 64.760 62.300 0.238 0.000 1.036 494 V CB -0.826 31.222 31.823 0.375 0.000 0.654 494 V HN 0.505 nan 8.190 nan 0.000 0.451 495 D N 0.380 120.920 120.400 0.233 0.000 2.117 495 D HA -0.123 4.465 4.640 -0.087 0.000 0.197 495 D C 2.231 178.488 176.300 -0.072 0.000 0.987 495 D CA 1.680 55.815 54.000 0.225 0.000 0.829 495 D CB -0.331 40.701 40.800 0.386 0.000 0.961 495 D HN 0.445 nan 8.370 nan 0.000 0.460 496 A N 0.835 123.639 122.820 -0.027 0.000 1.877 496 A HA -0.133 4.135 4.320 -0.087 0.000 0.216 496 A C 2.197 179.683 177.584 -0.164 0.000 1.186 496 A CA 1.174 53.161 52.037 -0.084 0.000 0.620 496 A CB -0.797 18.177 19.000 -0.043 0.000 0.822 496 A HN 0.253 nan 8.150 nan 0.000 0.443 497 L N -0.910 120.233 121.223 -0.134 0.000 1.994 497 L HA -0.159 4.129 4.340 -0.087 0.000 0.208 497 L C 2.289 178.943 176.870 -0.359 0.000 1.071 497 L CA 2.275 57.008 54.840 -0.178 0.000 0.745 497 L CB -0.467 41.554 42.059 -0.065 0.000 0.892 497 L HN 0.294 nan 8.230 nan 0.000 0.431 498 M N -0.705 118.645 119.600 -0.417 0.000 2.229 498 M HA -0.163 4.265 4.480 -0.087 0.000 0.264 498 M C 2.240 178.054 176.300 -0.810 0.000 1.063 498 M CA 1.515 56.404 55.300 -0.686 0.000 1.114 498 M CB -1.424 30.929 32.600 -0.412 0.000 1.387 498 M HN 0.575 nan 8.290 nan 0.000 0.420 499 Q N 0.806 120.078 119.800 -0.880 0.000 2.079 499 Q HA -0.206 4.082 4.340 -0.087 0.000 0.200 499 Q C 2.147 177.949 176.000 -0.330 0.000 0.974 499 Q CA 1.652 57.091 55.803 -0.607 0.000 0.840 499 Q CB -0.025 28.488 28.738 -0.376 0.000 0.898 499 Q HN 0.496 nan 8.270 nan 0.000 0.430 500 K N -0.275 119.923 120.400 -0.337 0.000 2.057 500 K HA -0.146 4.122 4.320 -0.087 0.000 0.207 500 K C 1.949 178.319 176.600 -0.384 0.000 1.049 500 K CA 1.159 57.281 56.287 -0.274 0.000 0.931 500 K CB -0.205 32.158 32.500 -0.228 0.000 0.714 500 K HN 0.268 nan 8.250 nan 0.000 0.440 501 A N 0.665 123.098 122.820 -0.645 0.000 1.855 501 A HA -0.094 4.174 4.320 -0.087 0.000 0.215 501 A C 1.980 178.927 177.584 -1.061 0.000 1.191 501 A CA 1.287 52.640 52.037 -1.140 0.000 0.613 501 A CB -0.928 17.038 19.000 -1.723 0.000 0.829 501 A HN 0.395 nan 8.150 nan 0.000 0.442 502 F N -0.001 119.562 119.950 -0.645 0.000 2.293 502 F HA -0.145 4.325 4.527 -0.094 0.000 0.300 502 F C 2.084 177.803 175.800 -0.135 0.000 1.086 502 F CA 0.980 58.812 58.000 -0.279 0.000 1.375 502 F CB -0.215 38.691 39.000 -0.157 0.000 1.045 502 F HN 0.213 nan 8.300 nan 0.000 0.516 503 N N -0.202 118.502 118.700 0.006 0.000 2.459 503 N HA -0.103 4.585 4.740 -0.087 0.000 0.181 503 N C 0.523 176.041 175.510 0.013 0.000 1.046 503 N CA 0.300 53.358 53.050 0.013 0.000 0.904 503 N CB -0.029 38.443 38.487 -0.025 0.000 0.964 503 N HN -0.095 nan 8.380 nan 0.000 0.444 504 S N -0.352 115.349 115.700 0.001 0.000 2.474 504 S HA 0.125 4.543 4.470 -0.087 0.000 0.276 504 S C 1.207 175.865 174.600 0.097 0.000 1.227 504 S CA -0.589 57.634 58.200 0.039 0.000 1.050 504 S CB 0.423 63.647 63.200 0.039 0.000 0.939 504 S HN 0.352 nan 8.310 nan 0.000 0.490 505 S N 3.503 119.244 115.700 0.069 0.000 2.584 505 S HA -0.085 4.333 4.470 -0.087 0.000 0.240 505 S C 1.510 176.156 174.600 0.078 0.000 0.975 505 S CA 0.911 59.152 58.200 0.069 0.000 0.949 505 S CB -0.448 62.777 63.200 0.041 0.000 0.761 505 S HN 0.826 nan 8.310 nan 0.000 0.536 506 S N -0.076 115.681 115.700 0.095 0.000 2.497 506 S HA 0.289 4.707 4.470 -0.087 0.000 0.221 506 S C 0.255 174.923 174.600 0.114 0.000 1.037 506 S CA -0.677 57.572 58.200 0.083 0.000 0.920 506 S CB -0.726 62.513 63.200 0.065 0.000 0.800 506 S HN 0.427 nan 8.310 nan 0.000 0.505 507 F N 4.688 124.640 119.950 0.003 0.000 2.571 507 F HA 0.296 4.779 4.527 -0.075 0.000 0.384 507 F C 0.453 176.274 175.800 0.034 0.000 1.058 507 F CA -0.641 57.358 58.000 -0.003 0.000 1.200 507 F CB 0.271 39.243 39.000 -0.045 0.000 1.077 507 F HN 0.109 nan 8.300 nan 0.000 0.558 508 N N 4.014 122.453 118.700 -0.436 0.000 2.439 508 N HA -0.026 4.662 4.740 -0.087 0.000 0.243 508 N C 0.933 176.256 175.510 -0.311 0.000 1.088 508 N CA 0.518 53.407 53.050 -0.268 0.000 0.940 508 N CB 0.953 39.306 38.487 -0.222 0.000 1.180 508 N HN 0.780 nan 8.380 nan 0.000 0.505 509 S N 3.227 118.956 115.700 0.047 0.000 2.399 509 S HA -0.098 4.320 4.470 -0.087 0.000 0.231 509 S C 1.375 176.104 174.600 0.215 0.000 1.022 509 S CA 0.643 59.035 58.200 0.321 0.000 0.983 509 S CB -0.003 63.433 63.200 0.392 0.000 0.803 509 S HN 0.529 nan 8.310 nan 0.000 0.480 510 N N 1.449 120.190 118.700 0.069 0.000 2.188 510 N HA -0.035 4.653 4.740 -0.087 0.000 0.184 510 N C 1.582 177.095 175.510 0.004 0.000 1.018 510 N CA 1.732 54.805 53.050 0.039 0.000 0.858 510 N CB -0.654 37.834 38.487 0.003 0.000 0.989 510 N HN 0.510 nan 8.380 nan 0.000 0.426 511 T N 0.879 115.406 114.554 -0.046 0.000 2.821 511 T HA -0.086 4.212 4.350 -0.087 0.000 0.267 511 T C 1.606 176.278 174.700 -0.048 0.000 1.046 511 T CA 0.496 62.549 62.100 -0.077 0.000 1.139 511 T CB -0.320 68.467 68.868 -0.135 0.000 0.871 511 T HN 0.213 nan 8.240 nan 0.000 0.454 512 F N 1.987 121.847 119.950 -0.150 0.000 2.075 512 F HA -0.027 4.459 4.527 -0.069 0.000 0.297 512 F C 2.034 177.842 175.800 0.012 0.000 1.113 512 F CA 0.866 58.839 58.000 -0.045 0.000 1.218 512 F CB -0.540 38.514 39.000 0.089 0.000 0.984 512 F HN 0.005 nan 8.300 nan 0.000 0.472 513 L N 0.125 121.337 121.223 -0.019 0.000 2.012 513 L HA -0.204 4.084 4.340 -0.087 0.000 0.210 513 L C 2.149 178.890 176.870 -0.214 0.000 1.073 513 L CA 2.532 57.296 54.840 -0.126 0.000 0.748 513 L CB -1.391 40.710 42.059 0.069 0.000 0.891 513 L HN 0.261 nan 8.230 nan 0.000 0.431 514 T N 0.168 114.627 114.554 -0.159 0.000 2.684 514 T HA -0.160 4.138 4.350 -0.087 0.000 0.267 514 T C 1.948 176.541 174.700 -0.179 0.000 1.036 514 T CA 1.138 63.128 62.100 -0.182 0.000 1.148 514 T CB -0.074 68.718 68.868 -0.126 0.000 0.863 514 T HN 0.269 nan 8.240 nan 0.000 0.436 515 R N 0.860 121.272 120.500 -0.146 0.000 2.115 515 R HA 0.145 4.433 4.340 -0.087 0.000 0.230 515 R C 2.403 178.681 176.300 -0.036 0.000 1.111 515 R CA 0.533 56.598 56.100 -0.058 0.000 0.976 515 R CB -1.193 29.106 30.300 -0.002 0.000 0.870 515 R HN 0.390 nan 8.270 nan 0.000 0.445 516 L N 0.639 121.707 121.223 -0.259 0.000 2.017 516 L HA -0.143 4.145 4.340 -0.087 0.000 0.208 516 L C 2.120 178.926 176.870 -0.108 0.000 1.073 516 L CA 1.433 56.114 54.840 -0.265 0.000 0.745 516 L CB -0.270 41.439 42.059 -0.585 0.000 0.894 516 L HN 0.159 nan 8.230 nan 0.000 0.432 517 L N -1.189 119.932 121.223 -0.168 0.000 2.083 517 L HA -0.218 4.070 4.340 -0.087 0.000 0.209 517 L C 2.496 179.296 176.870 -0.117 0.000 1.083 517 L CA 0.772 55.517 54.840 -0.158 0.000 0.752 517 L CB -0.585 41.271 42.059 -0.339 0.000 0.899 517 L HN 0.119 nan 8.230 nan 0.000 0.433 518 V N -0.780 119.054 119.914 -0.133 0.000 2.261 518 V HA -0.313 3.755 4.120 -0.087 0.000 0.246 518 V C 2.477 178.483 176.094 -0.148 0.000 1.047 518 V CA 1.723 63.933 62.300 -0.150 0.000 1.015 518 V CB -0.772 30.934 31.823 -0.195 0.000 0.642 518 V HN 0.468 nan 8.190 nan 0.000 0.446 519 H N -1.023 118.009 119.070 -0.063 0.000 2.489 519 H HA -0.012 4.493 4.556 -0.085 0.000 0.293 519 H C 2.087 177.406 175.328 -0.015 0.000 1.066 519 H CA 1.380 57.408 56.048 -0.033 0.000 1.305 519 H CB -0.011 29.735 29.762 -0.027 0.000 1.386 519 H HN 0.391 nan 8.280 nan 0.000 0.551 520 M N -0.734 118.912 119.600 0.077 0.000 2.561 520 M HA 0.108 4.536 4.480 -0.087 0.000 0.238 520 M C 1.165 177.487 176.300 0.036 0.000 1.131 520 M CA 0.438 55.775 55.300 0.061 0.000 1.046 520 M CB 0.779 33.416 32.600 0.060 0.000 1.532 520 M HN 0.309 nan 8.290 nan 0.000 0.497 521 G N 0.995 109.800 108.800 0.008 0.000 2.160 521 G HA2 -0.251 3.657 3.960 -0.087 0.000 0.251 521 G HA3 -0.251 3.657 3.960 -0.087 0.000 0.251 521 G C 0.493 175.411 174.900 0.029 0.000 1.008 521 G CA 0.116 45.219 45.100 0.006 0.000 0.724 521 G HN 0.506 nan 8.290 nan 0.000 0.514 522 L N -1.699 119.545 121.223 0.034 0.000 2.556 522 L HA 0.514 4.802 4.340 -0.087 0.000 0.226 522 L C 0.760 177.709 176.870 0.133 0.000 1.089 522 L CA 0.096 54.998 54.840 0.104 0.000 0.864 522 L CB 0.358 42.499 42.059 0.137 0.000 1.067 522 L HN 0.279 nan 8.230 nan 0.000 0.477 523 L N 0.880 122.101 121.223 -0.005 0.000 2.436 523 L HA 0.364 4.652 4.340 -0.087 0.000 0.268 523 L C -0.141 176.703 176.870 -0.043 0.000 0.974 523 L CA -0.645 54.172 54.840 -0.039 0.000 0.826 523 L CB 1.512 43.394 42.059 -0.295 0.000 1.291 523 L HN 0.055 nan 8.230 nan 0.000 0.406 524 K N 2.578 122.976 120.400 -0.004 0.000 2.230 524 K HA 0.698 4.966 4.320 -0.087 0.000 0.253 524 K C -0.452 176.120 176.600 -0.047 0.000 1.008 524 K CA -0.058 56.217 56.287 -0.020 0.000 0.910 524 K CB 0.811 33.313 32.500 0.003 0.000 0.994 524 K HN 0.731 nan 8.250 nan 0.000 0.495 525 S N -0.134 115.534 115.700 -0.053 0.000 2.596 525 S HA 0.186 4.604 4.470 -0.087 0.000 0.270 525 S C 0.108 174.680 174.600 -0.047 0.000 1.155 525 S CA -0.942 57.222 58.200 -0.060 0.000 0.827 525 S CB 1.637 64.781 63.200 -0.093 0.000 1.130 525 S HN 0.745 nan 8.310 nan 0.000 0.467 526 E N 0.963 121.138 120.200 -0.041 0.000 2.107 526 E HA -0.017 4.281 4.350 -0.087 0.000 0.191 526 E C 0.309 176.888 176.600 -0.035 0.000 0.982 526 E CA 1.304 57.685 56.400 -0.031 0.000 0.809 526 E CB -0.056 29.629 29.700 -0.025 0.000 0.756 526 E HN 0.795 nan 8.360 nan 0.000 0.459 527 D N 0.674 121.047 120.400 -0.045 0.000 2.348 527 D HA 0.123 4.711 4.640 -0.087 0.000 0.249 527 D C -0.406 175.859 176.300 -0.059 0.000 1.110 527 D CA -0.461 53.512 54.000 -0.045 0.000 0.967 527 D CB 0.998 41.772 40.800 -0.043 0.000 1.139 527 D HN -0.323 nan 8.370 nan 0.000 0.466 528 K N -0.008 120.363 120.400 -0.048 0.000 2.201 528 K HA 0.443 4.711 4.320 -0.087 0.000 0.278 528 K C -0.322 176.237 176.600 -0.067 0.000 1.027 528 K CA -0.712 55.544 56.287 -0.051 0.000 0.909 528 K CB 1.563 34.045 32.500 -0.030 0.000 1.062 528 K HN 0.440 nan 8.250 nan 0.000 0.465 529 V N -1.157 118.699 119.914 -0.096 0.000 2.914 529 V HA 0.532 4.600 4.120 -0.087 0.000 0.314 529 V C -0.404 175.657 176.094 -0.054 0.000 1.084 529 V CA -1.288 60.941 62.300 -0.118 0.000 0.963 529 V CB 1.709 33.319 31.823 -0.354 0.000 1.025 529 V HN 0.603 nan 8.190 nan 0.000 0.432 530 K N 1.894 122.296 120.400 0.004 0.000 2.380 530 K HA 0.534 4.803 4.320 -0.087 0.000 0.267 530 K C 0.198 176.809 176.600 0.019 0.000 0.990 530 K CA 0.475 56.775 56.287 0.022 0.000 0.946 530 K CB 0.794 33.321 32.500 0.044 0.000 0.937 530 K HN 1.083 nan 8.250 nan 0.000 0.491 531 A N 3.870 126.699 122.820 0.015 0.000 2.279 531 A HA 0.285 4.553 4.320 -0.087 0.000 0.306 531 A C 0.027 177.627 177.584 0.027 0.000 1.300 531 A CA -0.640 51.407 52.037 0.016 0.000 0.925 531 A CB -0.164 18.843 19.000 0.011 0.000 1.152 531 A HN 0.665 nan 8.150 nan 0.000 0.544 532 I N 3.082 123.674 120.570 0.037 0.000 2.533 532 I HA 0.103 4.221 4.170 -0.087 0.000 0.284 532 I C 1.506 177.644 176.117 0.035 0.000 1.109 532 I CA -0.183 61.140 61.300 0.038 0.000 1.412 532 I CB 1.316 39.346 38.000 0.049 0.000 1.396 532 I HN 0.823 nan 8.210 nan 0.000 0.543 533 A N 6.772 129.612 122.820 0.032 0.000 1.819 533 A HA -0.101 4.167 4.320 -0.087 0.000 0.215 533 A C 1.160 178.770 177.584 0.044 0.000 1.226 533 A CA 1.036 53.093 52.037 0.034 0.000 0.608 533 A CB -0.284 18.735 19.000 0.031 0.000 0.877 533 A HN 0.722 nan 8.150 nan 0.000 0.452 534 N N 0.252 118.984 118.700 0.054 0.000 2.458 534 N HA 0.271 4.959 4.740 -0.087 0.000 0.270 534 N C -0.271 175.289 175.510 0.084 0.000 1.102 534 N CA -0.154 52.944 53.050 0.080 0.000 0.967 534 N CB 1.348 39.896 38.487 0.102 0.000 1.078 534 N HN 0.165 nan 8.380 nan 0.000 0.471 535 L N 4.766 126.046 121.223 0.095 0.000 2.640 535 L HA 0.162 4.450 4.340 -0.087 0.000 0.230 535 L C 1.301 178.221 176.870 0.084 0.000 1.123 535 L CA 0.089 54.974 54.840 0.074 0.000 0.900 535 L CB -0.922 41.174 42.059 0.062 0.000 1.146 535 L HN 0.603 nan 8.230 nan 0.000 0.484 536 Y N 0.261 120.567 120.300 0.011 0.000 2.097 536 Y HA -0.162 4.336 4.550 -0.086 0.000 0.282 536 Y C 2.215 178.086 175.900 -0.047 0.000 1.152 536 Y CA 1.869 59.974 58.100 0.008 0.000 1.136 536 Y CB -0.644 37.849 38.460 0.055 0.000 0.975 536 Y HN 0.155 nan 8.280 nan 0.000 0.498 537 G N 0.116 108.827 108.800 -0.147 0.000 2.480 537 G HA2 -0.235 3.673 3.960 -0.087 0.000 0.216 537 G HA3 -0.235 3.673 3.960 -0.087 0.000 0.216 537 G C -0.484 174.219 174.900 -0.328 0.000 1.200 537 G CA 1.080 46.022 45.100 -0.263 0.000 0.782 537 G HN 0.371 nan 8.290 nan 0.000 0.554 538 P HA -0.073 nan 4.420 nan 0.000 0.216 538 P C 2.062 179.340 177.300 -0.038 0.000 1.153 538 P CA 0.821 63.864 63.100 -0.095 0.000 0.858 538 P CB -0.116 31.592 31.700 0.012 0.000 0.789 539 L N -2.201 118.953 121.223 -0.114 0.000 2.056 539 L HA -0.148 4.140 4.340 -0.087 0.000 0.207 539 L C 2.383 179.114 176.870 -0.231 0.000 1.078 539 L CA 1.283 56.053 54.840 -0.117 0.000 0.749 539 L CB -0.794 41.208 42.059 -0.095 0.000 0.901 539 L HN 0.002 nan 8.230 nan 0.000 0.433 540 M N -0.589 118.711 119.600 -0.500 0.000 2.229 540 M HA -0.080 4.348 4.480 -0.087 0.000 0.264 540 M C 2.489 178.489 176.300 -0.499 0.000 1.063 540 M CA 1.566 56.445 55.300 -0.701 0.000 1.114 540 M CB -1.279 30.361 32.600 -1.601 0.000 1.387 540 M HN 0.264 nan 8.290 nan 0.000 0.420 541 A N 0.260 122.869 122.820 -0.352 0.000 1.929 541 A HA -0.051 4.217 4.320 -0.087 0.000 0.216 541 A C 2.295 179.996 177.584 0.195 0.000 1.176 541 A CA 0.992 53.020 52.037 -0.016 0.000 0.628 541 A CB -0.762 18.232 19.000 -0.010 0.000 0.816 541 A HN 0.442 nan 8.150 nan 0.000 0.444 542 L N -0.444 120.886 121.223 0.177 0.000 2.093 542 L HA -0.193 4.095 4.340 -0.087 0.000 0.208 542 L C 2.458 179.295 176.870 -0.056 0.000 1.085 542 L CA 1.524 56.422 54.840 0.095 0.000 0.755 542 L CB -0.554 41.546 42.059 0.069 0.000 0.904 542 L HN 0.514 nan 8.230 nan 0.000 0.435 543 N N -0.400 118.257 118.700 -0.073 0.000 2.104 543 N HA -0.278 4.410 4.740 -0.087 0.000 0.190 543 N C 1.921 177.391 175.510 -0.067 0.000 1.024 543 N CA 1.597 54.586 53.050 -0.101 0.000 0.853 543 N CB -0.033 38.390 38.487 -0.107 0.000 1.008 543 N HN 0.357 nan 8.380 nan 0.000 0.424 544 H N -0.406 118.614 119.070 -0.082 0.000 2.333 544 H HA 0.066 4.570 4.556 -0.087 0.000 0.302 544 H C 2.244 177.528 175.328 -0.073 0.000 1.075 544 H CA 1.754 57.778 56.048 -0.040 0.000 1.348 544 H CB -0.308 29.477 29.762 0.039 0.000 1.393 544 H HN 0.208 nan 8.280 nan 0.000 0.509 545 M N 0.592 120.172 119.600 -0.034 0.000 2.082 545 M HA -0.176 4.252 4.480 -0.087 0.000 0.258 545 M C 2.072 178.069 176.300 -0.505 0.000 1.069 545 M CA 2.328 57.555 55.300 -0.121 0.000 1.102 545 M CB -0.169 32.483 32.600 0.087 0.000 1.336 545 M HN 0.374 nan 8.290 nan 0.000 0.404 546 V N -1.490 118.013 119.914 -0.685 0.000 3.026 546 V HA -0.211 3.857 4.120 -0.087 0.000 0.265 546 V C 1.361 177.144 176.094 -0.518 0.000 1.121 546 V CA 1.618 63.307 62.300 -1.017 0.000 1.142 546 V CB -1.231 30.117 31.823 -0.792 0.000 0.730 546 V HN 0.627 nan 8.190 nan 0.000 0.503 547 Q N -0.391 119.161 119.800 -0.413 0.000 2.356 547 Q HA 0.182 4.470 4.340 -0.087 0.000 0.205 547 Q C 0.273 176.079 176.000 -0.323 0.000 0.901 547 Q CA -0.085 55.540 55.803 -0.297 0.000 0.938 547 Q CB 0.256 28.843 28.738 -0.251 0.000 1.081 547 Q HN 0.639 nan 8.270 nan 0.000 0.517 548 Q N 0.756 120.274 119.800 -0.470 0.000 2.259 548 Q HA 0.048 4.336 4.340 -0.087 0.000 0.246 548 Q C 0.320 176.060 176.000 -0.434 0.000 0.920 548 Q CA 0.036 55.517 55.803 -0.536 0.000 0.895 548 Q CB 0.808 28.969 28.738 -0.963 0.000 1.220 548 Q HN 0.084 nan 8.270 nan 0.000 0.439 549 D N 0.939 121.180 120.400 -0.265 0.000 2.182 549 D HA -0.172 4.416 4.640 -0.087 0.000 0.201 549 D C 1.677 177.918 176.300 -0.097 0.000 0.986 549 D CA 1.442 55.364 54.000 -0.129 0.000 0.847 549 D CB -0.041 40.734 40.800 -0.041 0.000 0.942 549 D HN 0.662 nan 8.370 nan 0.000 0.467 550 Y N -0.239 120.072 120.300 0.020 0.000 2.509 550 Y HA 0.054 4.550 4.550 -0.090 0.000 0.293 550 Y C 0.593 176.429 175.900 -0.106 0.000 1.133 550 Y CA -0.644 57.459 58.100 0.005 0.000 1.283 550 Y CB -1.175 37.335 38.460 0.083 0.000 1.001 550 Y HN -0.199 nan 8.280 nan 0.000 0.555 551 F N 4.934 124.655 119.950 -0.382 0.000 2.471 551 F HA 0.432 4.905 4.527 -0.091 0.000 0.365 551 F C -2.483 173.088 175.800 -0.381 0.000 1.095 551 F CA -3.768 53.992 58.000 -0.400 0.000 1.174 551 F CB 0.405 39.189 39.000 -0.360 0.000 1.105 551 F HN -0.120 nan 8.300 nan 0.000 0.535 552 P HA 0.076 nan 4.420 nan 0.000 0.270 552 P C 0.007 176.836 177.300 -0.784 0.000 1.242 552 P CA 0.037 62.662 63.100 -0.792 0.000 0.768 552 P CB 0.631 31.891 31.700 -0.732 0.000 0.820 553 K N 2.862 123.063 120.400 -0.332 0.000 2.211 553 K HA -0.163 4.105 4.320 -0.087 0.000 0.204 553 K C 1.835 178.373 176.600 -0.103 0.000 1.047 553 K CA 1.474 57.692 56.287 -0.115 0.000 0.935 553 K CB -0.344 32.137 32.500 -0.031 0.000 0.728 553 K HN 0.449 nan 8.250 nan 0.000 0.452 554 A N 1.255 123.982 122.820 -0.154 0.000 2.076 554 A HA -0.127 4.141 4.320 -0.087 0.000 0.220 554 A C 1.952 179.497 177.584 -0.065 0.000 1.160 554 A CA 1.180 53.164 52.037 -0.088 0.000 0.653 554 A CB -0.468 18.479 19.000 -0.089 0.000 0.801 554 A HN 0.191 nan 8.150 nan 0.000 0.455 555 L N -1.404 119.728 121.223 -0.151 0.000 2.341 555 L HA -0.032 4.256 4.340 -0.087 0.000 0.214 555 L C 2.955 179.924 176.870 0.166 0.000 1.115 555 L CA 0.542 55.363 54.840 -0.032 0.000 0.820 555 L CB -0.535 41.431 42.059 -0.155 0.000 0.944 555 L HN 0.418 nan 8.230 nan 0.000 0.452 556 A N 1.325 124.284 122.820 0.231 0.000 1.873 556 A HA -0.149 4.119 4.320 -0.087 0.000 0.218 556 A C -0.016 177.668 177.584 0.168 0.000 1.193 556 A CA 1.759 53.962 52.037 0.276 0.000 0.629 556 A CB -1.765 17.384 19.000 0.249 0.000 0.826 556 A HN 0.257 nan 8.150 nan 0.000 0.447 557 P HA -0.133 nan 4.420 nan 0.000 0.216 557 P C 1.226 178.604 177.300 0.129 0.000 1.150 557 P CA 0.889 64.054 63.100 0.107 0.000 0.837 557 P CB -0.072 31.675 31.700 0.078 0.000 0.786 558 L N -1.507 119.807 121.223 0.151 0.000 2.056 558 L HA -0.103 4.185 4.340 -0.087 0.000 0.207 558 L C 2.484 179.522 176.870 0.280 0.000 1.078 558 L CA 1.540 56.510 54.840 0.217 0.000 0.749 558 L CB -1.525 40.638 42.059 0.173 0.000 0.901 558 L HN -0.051 nan 8.230 nan 0.000 0.433 559 L N -0.831 120.522 121.223 0.216 0.000 2.042 559 L HA -0.255 4.033 4.340 -0.087 0.000 0.210 559 L C 2.527 179.502 176.870 0.176 0.000 1.076 559 L CA 1.481 56.440 54.840 0.199 0.000 0.749 559 L CB -0.171 41.994 42.059 0.177 0.000 0.893 559 L HN 0.297 nan 8.230 nan 0.000 0.432 560 L N -0.460 120.843 121.223 0.134 0.000 2.046 560 L HA -0.211 4.077 4.340 -0.087 0.000 0.208 560 L C 2.658 179.578 176.870 0.083 0.000 1.077 560 L CA 1.547 56.440 54.840 0.090 0.000 0.747 560 L CB -0.320 41.795 42.059 0.094 0.000 0.896 560 L HN 0.284 nan 8.230 nan 0.000 0.432 561 A N -0.509 122.360 122.820 0.082 0.000 1.940 561 A HA -0.241 4.027 4.320 -0.087 0.000 0.219 561 A C 1.867 179.343 177.584 -0.180 0.000 1.176 561 A CA 1.874 53.881 52.037 -0.050 0.000 0.631 561 A CB -0.922 18.032 19.000 -0.077 0.000 0.814 561 A HN 0.519 nan 8.150 nan 0.000 0.446 562 F N -1.251 118.717 119.950 0.031 0.000 2.664 562 F HA 0.060 4.574 4.527 -0.022 0.000 0.296 562 F C 2.022 177.835 175.800 0.021 0.000 1.125 562 F CA 0.599 58.614 58.000 0.024 0.000 1.444 562 F CB 0.303 39.315 39.000 0.020 0.000 1.114 562 F HN 0.018 nan 8.300 nan 0.000 0.576 563 V N -0.696 119.304 119.914 0.144 0.000 2.878 563 V HA -0.141 3.927 4.120 -0.087 0.000 0.250 563 V C 2.266 178.388 176.094 0.048 0.000 1.075 563 V CA 1.980 64.330 62.300 0.084 0.000 1.096 563 V CB -0.771 31.081 31.823 0.049 0.000 0.724 563 V HN 0.455 nan 8.190 nan 0.000 0.467 564 T N -2.280 112.295 114.554 0.034 0.000 3.054 564 T HA -0.012 4.286 4.350 -0.087 0.000 0.259 564 T C 1.008 175.712 174.700 0.006 0.000 1.092 564 T CA 0.144 62.263 62.100 0.033 0.000 1.121 564 T CB -0.042 68.854 68.868 0.046 0.000 0.912 564 T HN 0.381 nan 8.240 nan 0.000 0.489 565 K N 2.892 123.271 120.400 -0.034 0.000 2.448 565 K HA 0.195 4.463 4.320 -0.087 0.000 0.278 565 K C -2.607 173.989 176.600 -0.006 0.000 1.009 565 K CA -1.687 54.563 56.287 -0.061 0.000 0.995 565 K CB 0.103 32.509 32.500 -0.156 0.000 0.917 565 K HN 0.048 nan 8.250 nan 0.000 0.481 566 P HA -0.075 nan 4.420 nan 0.000 0.263 566 P C -1.187 176.128 177.300 0.025 0.000 1.175 566 P CA 0.377 63.486 63.100 0.015 0.000 0.761 566 P CB 0.381 32.087 31.700 0.009 0.000 0.794 567 N N 1.153 119.872 118.700 0.031 0.000 2.666 567 N HA 0.004 4.692 4.740 -0.087 0.000 0.260 567 N C 0.731 176.260 175.510 0.032 0.000 1.077 567 N CA -0.121 52.950 53.050 0.037 0.000 1.026 567 N CB 1.240 39.758 38.487 0.050 0.000 1.653 567 N HN 0.244 nan 8.380 nan 0.000 0.533 568 S N 2.651 118.368 115.700 0.029 0.000 2.359 568 S HA -0.175 4.243 4.470 -0.087 0.000 0.224 568 S C 2.012 176.628 174.600 0.027 0.000 1.035 568 S CA 1.445 59.661 58.200 0.026 0.000 1.018 568 S CB -0.480 62.734 63.200 0.023 0.000 0.876 568 S HN 0.660 nan 8.310 nan 0.000 0.448 569 A N 2.053 124.891 122.820 0.030 0.000 1.908 569 A HA 0.074 4.342 4.320 -0.087 0.000 0.218 569 A C 2.381 179.985 177.584 0.033 0.000 1.181 569 A CA 1.608 53.665 52.037 0.033 0.000 0.627 569 A CB -0.912 18.110 19.000 0.037 0.000 0.818 569 A HN 0.559 nan 8.150 nan 0.000 0.445 570 L N -1.111 120.131 121.223 0.031 0.000 2.093 570 L HA -0.170 4.118 4.340 -0.087 0.000 0.208 570 L C 2.528 179.401 176.870 0.004 0.000 1.085 570 L CA 1.439 56.291 54.840 0.021 0.000 0.755 570 L CB -0.548 41.526 42.059 0.024 0.000 0.904 570 L HN 0.446 nan 8.230 nan 0.000 0.435 571 E N 0.026 120.234 120.200 0.014 0.000 2.110 571 E HA -0.202 4.096 4.350 -0.087 0.000 0.193 571 E C 2.251 178.857 176.600 0.011 0.000 0.988 571 E CA 1.598 58.006 56.400 0.013 0.000 0.804 571 E CB -0.036 29.680 29.700 0.026 0.000 0.745 571 E HN 0.505 nan 8.360 nan 0.000 0.458 572 S N -0.582 115.129 115.700 0.018 0.000 2.447 572 S HA -0.080 4.338 4.470 -0.087 0.000 0.233 572 S C 1.348 175.962 174.600 0.024 0.000 1.006 572 S CA 0.431 58.643 58.200 0.020 0.000 0.957 572 S CB 0.019 63.233 63.200 0.023 0.000 0.773 572 S HN 0.188 nan 8.310 nan 0.000 0.507 573 C N 2.332 121.647 119.300 0.025 0.000 2.641 573 C HA 0.533 4.941 4.460 -0.087 0.000 0.294 573 C C 1.927 176.910 174.990 -0.011 0.000 1.496 573 C CA -0.728 58.321 59.018 0.052 0.000 1.672 573 C CB -1.573 26.228 27.740 0.102 0.000 2.763 573 C HN 0.553 nan 8.230 nan 0.000 0.545 574 S N 0.987 116.642 115.700 -0.074 0.000 2.370 574 S HA -0.194 4.224 4.470 -0.087 0.000 0.226 574 S C 1.564 175.890 174.600 -0.457 0.000 1.033 574 S CA 1.524 59.518 58.200 -0.343 0.000 1.011 574 S CB -0.285 62.799 63.200 -0.192 0.000 0.852 574 S HN 0.779 nan 8.310 nan 0.000 0.457 575 F N 2.421 122.270 119.950 -0.168 0.000 2.069 575 F HA -0.184 4.291 4.527 -0.087 0.000 0.298 575 F C 2.393 178.189 175.800 -0.006 0.000 1.113 575 F CA 1.336 59.322 58.000 -0.023 0.000 1.214 575 F CB -0.816 38.215 39.000 0.051 0.000 0.978 575 F HN 0.180 nan 8.300 nan 0.000 0.474 576 A N 0.327 123.245 122.820 0.164 0.000 1.902 576 A HA -0.210 4.058 4.320 -0.087 0.000 0.217 576 A C 2.391 179.911 177.584 -0.106 0.000 1.181 576 A CA 1.721 53.791 52.037 0.055 0.000 0.623 576 A CB -0.898 18.201 19.000 0.164 0.000 0.818 576 A HN 0.485 nan 8.150 nan 0.000 0.443 577 R N -1.235 119.183 120.500 -0.136 0.000 2.073 577 R HA -0.194 4.094 4.340 -0.087 0.000 0.234 577 R C 2.095 178.320 176.300 -0.126 0.000 1.134 577 R CA 1.812 57.823 56.100 -0.149 0.000 0.952 577 R CB -0.439 29.752 30.300 -0.183 0.000 0.850 577 R HN 0.645 nan 8.270 nan 0.000 0.433 578 H N -0.194 118.804 119.070 -0.120 0.000 2.353 578 H HA -0.005 4.499 4.556 -0.087 0.000 0.300 578 H C 2.319 177.512 175.328 -0.226 0.000 1.090 578 H CA 1.677 57.632 56.048 -0.155 0.000 1.327 578 H CB -0.378 29.297 29.762 -0.145 0.000 1.383 578 H HN 0.207 nan 8.280 nan 0.000 0.508 579 S N 0.862 116.452 115.700 -0.183 0.000 2.356 579 S HA -0.092 4.326 4.470 -0.087 0.000 0.223 579 S C 2.363 176.854 174.600 -0.181 0.000 1.032 579 S CA 0.644 58.713 58.200 -0.218 0.000 1.005 579 S CB -0.421 62.609 63.200 -0.282 0.000 0.867 579 S HN 0.269 nan 8.310 nan 0.000 0.449 580 L N 1.204 122.325 121.223 -0.170 0.000 2.046 580 L HA -0.106 4.182 4.340 -0.087 0.000 0.208 580 L C 2.126 178.858 176.870 -0.231 0.000 1.077 580 L CA 1.396 56.136 54.840 -0.168 0.000 0.747 580 L CB -0.354 41.629 42.059 -0.127 0.000 0.896 580 L HN 0.344 nan 8.230 nan 0.000 0.432 581 L N -1.047 120.014 121.223 -0.272 0.000 2.027 581 L HA -0.228 4.060 4.340 -0.087 0.000 0.206 581 L C 2.777 179.083 176.870 -0.940 0.000 1.074 581 L CA 0.975 55.506 54.840 -0.515 0.000 0.745 581 L CB -0.644 41.189 42.059 -0.376 0.000 0.898 581 L HN 0.332 nan 8.230 nan 0.000 0.433 582 Q N -0.329 119.129 119.800 -0.571 0.000 2.096 582 Q HA -0.192 4.096 4.340 -0.087 0.000 0.204 582 Q C 2.233 178.083 176.000 -0.250 0.000 0.982 582 Q CA 2.163 57.748 55.803 -0.363 0.000 0.850 582 Q CB -0.603 28.071 28.738 -0.108 0.000 0.901 582 Q HN 0.487 nan 8.270 nan 0.000 0.422 583 T N 1.644 116.064 114.554 -0.223 0.000 2.777 583 T HA -0.060 4.238 4.350 -0.087 0.000 0.266 583 T C 2.049 176.666 174.700 -0.139 0.000 1.040 583 T CA 0.699 62.712 62.100 -0.145 0.000 1.141 583 T CB -0.202 68.581 68.868 -0.142 0.000 0.868 583 T HN 0.178 nan 8.240 nan 0.000 0.444 584 L N -0.165 120.932 121.223 -0.210 0.000 2.127 584 L HA -0.111 4.177 4.340 -0.087 0.000 0.211 584 L C 2.236 179.113 176.870 0.012 0.000 1.089 584 L CA 1.452 56.220 54.840 -0.120 0.000 0.757 584 L CB -0.619 41.360 42.059 -0.134 0.000 0.899 584 L HN 0.437 nan 8.230 nan 0.000 0.434 585 Y N 0.032 120.325 120.300 -0.011 0.000 2.274 585 Y HA -0.227 4.271 4.550 -0.087 0.000 0.290 585 Y C 2.340 178.234 175.900 -0.010 0.000 1.145 585 Y CA 0.576 58.670 58.100 -0.009 0.000 1.203 585 Y CB -0.090 38.362 38.460 -0.013 0.000 0.984 585 Y HN 0.162 nan 8.280 nan 0.000 0.533 586 K N -0.071 120.405 120.400 0.126 0.000 2.400 586 K HA 0.079 4.347 4.320 -0.087 0.000 0.194 586 K C 0.726 177.346 176.600 0.034 0.000 1.033 586 K CA -0.042 56.284 56.287 0.064 0.000 1.021 586 K CB 0.247 32.767 32.500 0.033 0.000 0.808 586 K HN -0.013 nan 8.250 nan 0.000 0.505 587 V N 0.000 119.932 119.914 0.031 0.000 2.409 587 V HA 0.000 4.068 4.120 -0.087 0.000 0.244 587 V CA 0.000 62.315 62.300 0.025 0.000 1.235 587 V CB 0.000 31.849 31.823 0.044 0.000 1.184 587 V HN 0.000 nan 8.190 nan 0.000 0.556