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 2gro_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 0.000 177.307 177.300 0.011 0.000 1.155 431 P CA 0.000 63.101 63.100 0.002 0.000 0.800 431 P CB 0.000 31.701 31.700 0.001 0.000 0.726 432 A N 0.782 123.610 122.820 0.014 0.000 2.486 432 A HA 0.886 5.148 4.320 -0.096 0.000 0.289 432 A C -1.487 176.117 177.584 0.033 0.000 1.176 432 A CA -0.363 51.695 52.037 0.034 0.000 0.757 432 A CB 1.499 20.530 19.000 0.052 0.000 1.337 432 A HN 0.745 nan 8.150 nan 0.000 0.423 433 D N -1.543 118.892 120.400 0.058 0.000 2.490 433 D HA 0.491 5.074 4.640 -0.096 0.000 0.232 433 D C 0.461 176.817 176.300 0.094 0.000 1.053 433 D CA -0.553 53.480 54.000 0.055 0.000 0.914 433 D CB 1.209 42.038 40.800 0.049 0.000 1.431 433 D HN 0.131 nan 8.370 nan 0.000 0.483 434 V N 0.994 120.954 119.914 0.077 0.000 2.332 434 V HA -0.233 3.829 4.120 -0.096 0.000 0.248 434 V C 2.227 178.421 176.094 0.166 0.000 1.055 434 V CA 2.187 64.559 62.300 0.121 0.000 1.038 434 V CB -0.797 31.067 31.823 0.069 0.000 0.651 434 V HN 0.700 nan 8.190 nan 0.000 0.450 435 S N -0.329 115.436 115.700 0.107 0.000 2.368 435 S HA -0.205 4.207 4.470 -0.096 0.000 0.225 435 S C 2.098 176.762 174.600 0.106 0.000 1.030 435 S CA 1.976 60.229 58.200 0.088 0.000 0.999 435 S CB -0.423 62.814 63.200 0.062 0.000 0.844 435 S HN 0.690 nan 8.310 nan 0.000 0.459 436 T N 1.681 116.315 114.554 0.133 0.000 2.746 436 T HA -0.049 4.244 4.350 -0.096 0.000 0.267 436 T C 1.428 176.239 174.700 0.186 0.000 1.039 436 T CA 1.166 63.363 62.100 0.163 0.000 1.142 436 T CB -0.393 68.557 68.868 0.136 0.000 0.866 436 T HN 0.457 nan 8.240 nan 0.000 0.444 437 F N 1.864 121.854 119.950 0.067 0.000 2.102 437 F HA -0.001 4.468 4.527 -0.097 0.000 0.298 437 F C 1.859 177.683 175.800 0.040 0.000 1.105 437 F CA 1.150 59.183 58.000 0.055 0.000 1.239 437 F CB -0.547 38.468 39.000 0.026 0.000 0.991 437 F HN 0.037 nan 8.300 nan 0.000 0.474 438 L N 0.014 121.181 121.223 -0.093 0.000 2.131 438 L HA -0.168 4.114 4.340 -0.096 0.000 0.210 438 L C 2.778 179.488 176.870 -0.266 0.000 1.092 438 L CA 1.014 55.721 54.840 -0.221 0.000 0.759 438 L CB -1.211 40.840 42.059 -0.014 0.000 0.903 438 L HN 0.299 nan 8.230 nan 0.000 0.435 439 A N -0.138 122.576 122.820 -0.176 0.000 1.873 439 A HA -0.083 4.179 4.320 -0.096 0.000 0.215 439 A C 0.734 177.913 177.584 -0.676 0.000 1.186 439 A CA 1.225 53.067 52.037 -0.325 0.000 0.616 439 A CB -0.243 18.725 19.000 -0.054 0.000 0.823 439 A HN 0.335 nan 8.150 nan 0.000 0.442 440 F N -0.394 119.460 119.950 -0.160 0.000 2.769 440 F HA 0.365 4.837 4.527 -0.093 0.000 0.358 440 F C -2.824 172.831 175.800 -0.242 0.000 1.285 440 F CA -2.637 55.272 58.000 -0.153 0.000 1.199 440 F CB 1.100 40.054 39.000 -0.078 0.000 1.558 440 F HN -0.067 nan 8.300 nan 0.000 0.583 441 P HA 0.176 nan 4.420 nan 0.000 0.265 441 P C -0.299 176.929 177.300 -0.121 0.000 1.193 441 P CA 0.197 62.972 63.100 -0.542 0.000 0.765 441 P CB 1.053 32.401 31.700 -0.588 0.000 0.823 442 S N 2.014 117.750 115.700 0.059 0.000 2.537 442 S HA 0.480 4.892 4.470 -0.096 0.000 0.271 442 S C -2.600 172.132 174.600 0.220 0.000 1.148 442 S CA -1.404 56.873 58.200 0.128 0.000 0.868 442 S CB 1.601 64.861 63.200 0.100 0.000 1.115 442 S HN 0.022 nan 8.310 nan 0.000 0.461 443 P HA -0.062 nan 4.420 nan 0.000 0.215 443 P C 0.946 178.291 177.300 0.074 0.000 1.153 443 P CA 1.417 64.575 63.100 0.096 0.000 0.853 443 P CB 0.060 31.783 31.700 0.039 0.000 0.788 444 E N -0.121 120.121 120.200 0.070 0.000 2.077 444 E HA -0.162 4.130 4.350 -0.096 0.000 0.193 444 E C 1.838 178.478 176.600 0.067 0.000 0.989 444 E CA 1.306 57.735 56.400 0.048 0.000 0.800 444 E CB -0.717 29.007 29.700 0.039 0.000 0.746 444 E HN 0.265 nan 8.360 nan 0.000 0.452 445 K N -0.027 120.456 120.400 0.139 0.000 2.148 445 K HA -0.092 4.171 4.320 -0.096 0.000 0.204 445 K C 2.008 178.669 176.600 0.101 0.000 1.050 445 K CA 0.677 57.075 56.287 0.185 0.000 0.942 445 K CB -0.158 32.544 32.500 0.336 0.000 0.724 445 K HN 0.048 nan 8.250 nan 0.000 0.446 446 L N 1.378 122.625 121.223 0.039 0.000 2.027 446 L HA -0.135 4.148 4.340 -0.096 0.000 0.206 446 L C 1.801 178.557 176.870 -0.190 0.000 1.074 446 L CA 1.587 56.232 54.840 -0.325 0.000 0.745 446 L CB -0.362 41.534 42.059 -0.272 0.000 0.898 446 L HN 0.107 nan 8.230 nan 0.000 0.433 447 L N -0.839 120.332 121.223 -0.087 0.000 2.131 447 L HA -0.159 4.124 4.340 -0.096 0.000 0.210 447 L C 2.579 179.416 176.870 -0.056 0.000 1.092 447 L CA 1.011 55.809 54.840 -0.070 0.000 0.759 447 L CB -0.498 41.535 42.059 -0.043 0.000 0.903 447 L HN 0.235 nan 8.230 nan 0.000 0.435 448 R N -0.103 120.375 120.500 -0.036 0.000 2.280 448 R HA -0.030 4.253 4.340 -0.096 0.000 0.207 448 R C 2.043 178.323 176.300 -0.034 0.000 1.043 448 R CA 0.519 56.606 56.100 -0.021 0.000 1.006 448 R CB -0.115 30.188 30.300 0.005 0.000 0.885 448 R HN 0.369 nan 8.270 nan 0.000 0.467 449 L N -0.120 121.061 121.223 -0.070 0.000 2.465 449 L HA 0.021 4.304 4.340 -0.096 0.000 0.224 449 L C 0.983 177.814 176.870 -0.065 0.000 1.145 449 L CA 0.490 55.282 54.840 -0.080 0.000 0.834 449 L CB -0.335 41.631 42.059 -0.155 0.000 0.944 449 L HN 0.393 nan 8.230 nan 0.000 0.451 450 G N -0.456 108.308 108.800 -0.061 0.000 2.592 450 G HA2 -0.162 3.741 3.960 -0.096 0.000 0.684 450 G HA3 -0.162 3.741 3.960 -0.096 0.000 0.684 450 G C -2.225 172.643 174.900 -0.053 0.000 1.291 450 G CA -0.285 44.787 45.100 -0.048 0.000 0.891 450 G HN -0.035 nan 8.290 nan 0.000 0.544 451 P HA 0.020 nan 4.420 nan 0.000 0.230 451 P C 0.832 178.109 177.300 -0.039 0.000 1.158 451 P CA 1.161 64.238 63.100 -0.038 0.000 0.769 451 P CB 0.035 31.718 31.700 -0.027 0.000 0.807 452 K N -0.011 120.364 120.400 -0.042 0.000 2.440 452 K HA 0.129 4.392 4.320 -0.096 0.000 0.206 452 K C 1.886 178.453 176.600 -0.056 0.000 1.025 452 K CA 0.162 56.424 56.287 -0.041 0.000 1.135 452 K CB 0.070 32.550 32.500 -0.033 0.000 0.856 452 K HN 0.082 nan 8.250 nan 0.000 0.502 453 S N 0.768 116.423 115.700 -0.075 0.000 2.387 453 S HA -0.272 4.140 4.470 -0.096 0.000 0.230 453 S C 2.159 176.696 174.600 -0.106 0.000 1.035 453 S CA 1.904 60.038 58.200 -0.110 0.000 1.014 453 S CB -0.540 62.567 63.200 -0.154 0.000 0.836 453 S HN 0.380 nan 8.310 nan 0.000 0.466 454 S N 1.980 117.631 115.700 -0.081 0.000 2.356 454 S HA -0.082 4.330 4.470 -0.096 0.000 0.223 454 S C 1.885 176.450 174.600 -0.057 0.000 1.032 454 S CA 1.213 59.374 58.200 -0.064 0.000 1.005 454 S CB -1.213 61.964 63.200 -0.039 0.000 0.867 454 S HN 0.433 nan 8.310 nan 0.000 0.449 455 V N 2.491 122.376 119.914 -0.049 0.000 2.407 455 V HA -0.097 3.965 4.120 -0.096 0.000 0.248 455 V C 2.580 178.645 176.094 -0.047 0.000 1.055 455 V CA 1.653 63.926 62.300 -0.045 0.000 1.049 455 V CB -1.011 30.790 31.823 -0.036 0.000 0.662 455 V HN 0.450 nan 8.190 nan 0.000 0.455 456 L N -0.652 120.541 121.223 -0.050 0.000 2.046 456 L HA -0.155 4.128 4.340 -0.096 0.000 0.208 456 L C 2.508 179.354 176.870 -0.041 0.000 1.077 456 L CA 1.187 56.001 54.840 -0.044 0.000 0.747 456 L CB -0.558 41.471 42.059 -0.049 0.000 0.896 456 L HN 0.251 nan 8.230 nan 0.000 0.432 457 I N 0.431 120.967 120.570 -0.056 0.000 2.179 457 I HA -0.258 3.854 4.170 -0.096 0.000 0.242 457 I C 2.827 178.925 176.117 -0.032 0.000 1.088 457 I CA 1.742 63.019 61.300 -0.037 0.000 1.357 457 I CB -1.399 36.569 38.000 -0.053 0.000 1.051 457 I HN 0.189 nan 8.210 nan 0.000 0.409 458 A N -0.037 122.752 122.820 -0.053 0.000 1.898 458 A HA -0.236 4.026 4.320 -0.096 0.000 0.216 458 A C 2.346 179.892 177.584 -0.062 0.000 1.181 458 A CA 1.495 53.489 52.037 -0.073 0.000 0.620 458 A CB -0.719 18.224 19.000 -0.094 0.000 0.819 458 A HN 0.518 nan 8.150 nan 0.000 0.442 459 Q N -0.957 118.814 119.800 -0.048 0.000 2.096 459 Q HA -0.204 4.079 4.340 -0.096 0.000 0.204 459 Q C 1.297 177.281 176.000 -0.027 0.000 0.982 459 Q CA 1.499 57.279 55.803 -0.038 0.000 0.850 459 Q CB -0.065 28.654 28.738 -0.031 0.000 0.901 459 Q HN 0.578 nan 8.270 nan 0.000 0.422 460 Q N -0.026 119.764 119.800 -0.018 0.000 2.320 460 Q HA 0.119 4.401 4.340 -0.096 0.000 0.201 460 Q C -0.280 175.720 176.000 -0.001 0.000 0.910 460 Q CA 0.333 56.133 55.803 -0.004 0.000 0.946 460 Q CB 1.088 29.831 28.738 0.008 0.000 1.062 460 Q HN 0.129 nan 8.270 nan 0.000 0.503 461 T N 1.436 115.982 114.554 -0.014 0.000 2.794 461 T HA 0.117 4.410 4.350 -0.096 0.000 0.280 461 T C -0.481 174.206 174.700 -0.022 0.000 0.987 461 T CA -0.627 61.466 62.100 -0.011 0.000 0.993 461 T CB 1.361 70.217 68.868 -0.019 0.000 0.939 461 T HN -0.043 nan 8.240 nan 0.000 0.449 462 D N 2.714 123.112 120.400 -0.004 0.000 2.435 462 D HA 0.064 4.646 4.640 -0.096 0.000 0.230 462 D C 1.493 177.795 176.300 0.003 0.000 1.215 462 D CA -0.300 53.700 54.000 0.000 0.000 0.947 462 D CB 0.342 41.152 40.800 0.016 0.000 1.048 462 D HN 0.557 nan 8.370 nan 0.000 0.512 463 T N -0.542 113.986 114.554 -0.043 0.000 3.163 463 T HA -0.116 4.177 4.350 -0.096 0.000 0.260 463 T C 1.609 176.323 174.700 0.024 0.000 1.156 463 T CA 0.606 62.648 62.100 -0.096 0.000 1.072 463 T CB -0.280 68.436 68.868 -0.253 0.000 0.937 463 T HN 0.251 nan 8.240 nan 0.000 0.528 464 S N 0.064 115.810 115.700 0.075 0.000 2.558 464 S HA 0.073 4.486 4.470 -0.096 0.000 0.217 464 S C 0.346 175.047 174.600 0.168 0.000 0.975 464 S CA -0.310 57.972 58.200 0.137 0.000 0.912 464 S CB -0.133 63.110 63.200 0.072 0.000 0.776 464 S HN 0.442 nan 8.310 nan 0.000 0.526 465 D N 1.670 122.169 120.400 0.164 0.000 2.453 465 D HA 0.437 5.020 4.640 -0.096 0.000 0.238 465 D C -2.180 174.244 176.300 0.208 0.000 1.088 465 D CA -2.431 51.651 54.000 0.136 0.000 0.854 465 D CB 2.021 42.871 40.800 0.082 0.000 1.076 465 D HN -0.090 nan 8.370 nan 0.000 0.533 466 P HA -0.163 nan 4.420 nan 0.000 0.216 466 P C 1.049 178.473 177.300 0.206 0.000 1.153 466 P CA 1.030 64.255 63.100 0.209 0.000 0.858 466 P CB 0.502 32.174 31.700 -0.047 0.000 0.789 467 E N 0.141 120.406 120.200 0.108 0.000 2.077 467 E HA -0.184 4.108 4.350 -0.096 0.000 0.193 467 E C 1.763 178.395 176.600 0.053 0.000 0.989 467 E CA 1.518 57.959 56.400 0.069 0.000 0.800 467 E CB -0.480 29.254 29.700 0.056 0.000 0.746 467 E HN 0.116 nan 8.360 nan 0.000 0.452 468 K N -0.512 119.934 120.400 0.077 0.000 2.155 468 K HA -0.037 4.226 4.320 -0.096 0.000 0.203 468 K C 2.034 178.689 176.600 0.091 0.000 1.052 468 K CA 1.068 57.390 56.287 0.058 0.000 0.948 468 K CB 0.102 32.632 32.500 0.051 0.000 0.728 468 K HN 0.054 nan 8.250 nan 0.000 0.448 469 V N 0.943 120.954 119.914 0.162 0.000 2.379 469 V HA -0.189 3.874 4.120 -0.096 0.000 0.245 469 V C 2.249 178.533 176.094 0.317 0.000 1.044 469 V CA 1.265 63.677 62.300 0.187 0.000 1.036 469 V CB -0.222 31.711 31.823 0.184 0.000 0.664 469 V HN 0.046 nan 8.190 nan 0.000 0.453 470 V N -0.228 119.879 119.914 0.321 0.000 2.295 470 V HA -0.272 3.790 4.120 -0.096 0.000 0.246 470 V C 2.701 178.859 176.094 0.106 0.000 1.049 470 V CA 2.444 64.868 62.300 0.205 0.000 1.024 470 V CB -0.664 31.127 31.823 -0.053 0.000 0.648 470 V HN 0.629 nan 8.190 nan 0.000 0.447 471 S N -0.217 115.475 115.700 -0.013 0.000 2.359 471 S HA -0.213 4.200 4.470 -0.096 0.000 0.224 471 S C 2.139 176.755 174.600 0.026 0.000 1.035 471 S CA 1.804 59.967 58.200 -0.061 0.000 1.018 471 S CB -0.373 62.779 63.200 -0.081 0.000 0.876 471 S HN 0.618 nan 8.310 nan 0.000 0.448 472 A N 0.571 123.440 122.820 0.082 0.000 1.902 472 A HA -0.002 4.261 4.320 -0.096 0.000 0.217 472 A C 2.009 179.679 177.584 0.143 0.000 1.181 472 A CA 1.659 53.757 52.037 0.102 0.000 0.623 472 A CB -1.150 17.908 19.000 0.097 0.000 0.818 472 A HN 0.685 nan 8.150 nan 0.000 0.443 473 F N 0.635 120.635 119.950 0.084 0.000 2.095 473 F HA -0.167 4.304 4.527 -0.092 0.000 0.298 473 F C 1.894 177.749 175.800 0.092 0.000 1.104 473 F CA 1.872 59.940 58.000 0.114 0.000 1.232 473 F CB -0.271 38.858 39.000 0.215 0.000 0.987 473 F HN 0.143 nan 8.300 nan 0.000 0.475 474 L N -0.084 121.172 121.223 0.056 0.000 2.093 474 L HA -0.192 4.091 4.340 -0.096 0.000 0.208 474 L C 2.435 179.247 176.870 -0.097 0.000 1.085 474 L CA 1.421 56.225 54.840 -0.058 0.000 0.755 474 L CB -0.648 41.433 42.059 0.036 0.000 0.904 474 L HN 0.073 nan 8.230 nan 0.000 0.435 475 K N -0.403 119.959 120.400 -0.063 0.000 2.057 475 K HA -0.120 4.143 4.320 -0.096 0.000 0.206 475 K C 2.046 178.633 176.600 -0.023 0.000 1.050 475 K CA 1.103 57.334 56.287 -0.093 0.000 0.935 475 K CB -0.189 32.233 32.500 -0.130 0.000 0.715 475 K HN 0.066 nan 8.250 nan 0.000 0.439 476 V N 1.581 121.540 119.914 0.074 0.000 2.307 476 V HA -0.244 3.819 4.120 -0.096 0.000 0.245 476 V C 2.380 178.497 176.094 0.039 0.000 1.045 476 V CA 2.226 64.641 62.300 0.192 0.000 1.024 476 V CB -0.476 31.407 31.823 0.100 0.000 0.651 476 V HN 0.440 nan 8.190 nan 0.000 0.449 477 S N 0.786 116.374 115.700 -0.186 0.000 2.447 477 S HA -0.150 4.262 4.470 -0.096 0.000 0.233 477 S C 2.040 176.617 174.600 -0.039 0.000 1.006 477 S CA 1.261 59.341 58.200 -0.200 0.000 0.957 477 S CB -0.590 62.287 63.200 -0.539 0.000 0.773 477 S HN 0.725 nan 8.310 nan 0.000 0.507 478 S N 1.741 117.427 115.700 -0.024 0.000 2.474 478 S HA -0.040 4.372 4.470 -0.096 0.000 0.235 478 S C 1.605 176.262 174.600 0.096 0.000 0.997 478 S CA 0.695 58.912 58.200 0.029 0.000 0.949 478 S CB -0.811 62.382 63.200 -0.012 0.000 0.766 478 S HN 1.009 nan 8.310 nan 0.000 0.517 479 V N -2.257 117.734 119.914 0.127 0.000 3.542 479 V HA 0.476 4.539 4.120 -0.096 0.000 0.296 479 V C 0.421 176.605 176.094 0.149 0.000 1.364 479 V CA -0.949 61.440 62.300 0.147 0.000 1.118 479 V CB -1.561 30.380 31.823 0.197 0.000 0.972 479 V HN 0.363 nan 8.190 nan 0.000 0.430 480 F N 3.135 123.105 119.950 0.033 0.000 2.608 480 F HA 0.435 4.906 4.527 -0.093 0.000 0.380 480 F C 0.382 176.254 175.800 0.121 0.000 1.083 480 F CA 0.554 58.563 58.000 0.015 0.000 1.266 480 F CB 0.293 39.232 39.000 -0.102 0.000 1.076 480 F HN 0.048 nan 8.300 nan 0.000 0.574 481 K N 4.492 124.571 120.400 -0.535 0.000 2.464 481 K HA 0.142 4.405 4.320 -0.096 0.000 0.253 481 K C -1.471 174.831 176.600 -0.497 0.000 0.933 481 K CA -0.821 55.340 56.287 -0.210 0.000 0.801 481 K CB 1.681 34.114 32.500 -0.111 0.000 1.271 481 K HN 0.502 nan 8.250 nan 0.000 0.430 482 D N 2.519 122.875 120.400 -0.073 0.000 2.688 482 D HA -0.003 4.579 4.640 -0.096 0.000 0.228 482 D C -0.598 175.663 176.300 -0.064 0.000 1.116 482 D CA 0.432 54.420 54.000 -0.019 0.000 1.023 482 D CB 0.248 41.180 40.800 0.219 0.000 1.100 482 D HN 0.250 nan 8.370 nan 0.000 0.487 483 E N 1.190 121.296 120.200 -0.156 0.000 2.290 483 E HA 0.379 4.672 4.350 -0.096 0.000 0.274 483 E C 0.454 176.982 176.600 -0.120 0.000 0.889 483 E CA -0.674 55.664 56.400 -0.103 0.000 0.760 483 E CB 1.701 31.346 29.700 -0.092 0.000 1.206 483 E HN 0.127 nan 8.360 nan 0.000 0.419 484 A N 3.424 126.201 122.820 -0.071 0.000 1.873 484 A HA -0.334 3.929 4.320 -0.096 0.000 0.219 484 A C 1.948 179.486 177.584 -0.077 0.000 1.269 484 A CA 3.782 55.783 52.037 -0.060 0.000 0.671 484 A CB -1.680 17.299 19.000 -0.035 0.000 0.842 484 A HN 0.838 nan 8.150 nan 0.000 0.460 485 T N -2.784 111.727 114.554 -0.071 0.000 2.746 485 T HA -0.105 4.187 4.350 -0.096 0.000 0.267 485 T C 1.667 176.308 174.700 -0.098 0.000 1.039 485 T CA 1.827 63.885 62.100 -0.071 0.000 1.142 485 T CB -0.862 67.972 68.868 -0.056 0.000 0.866 485 T HN 0.156 nan 8.240 nan 0.000 0.444 486 V N 1.621 121.458 119.914 -0.129 0.000 2.379 486 V HA -0.015 4.047 4.120 -0.096 0.000 0.245 486 V C 2.955 178.903 176.094 -0.244 0.000 1.044 486 V CA 1.825 64.026 62.300 -0.166 0.000 1.036 486 V CB -0.805 30.910 31.823 -0.179 0.000 0.664 486 V HN 0.471 nan 8.190 nan 0.000 0.453 487 R N -0.073 120.235 120.500 -0.320 0.000 2.081 487 R HA -0.184 4.099 4.340 -0.096 0.000 0.235 487 R C 2.359 178.575 176.300 -0.141 0.000 1.131 487 R CA 2.134 58.018 56.100 -0.360 0.000 0.960 487 R CB -0.289 29.847 30.300 -0.273 0.000 0.856 487 R HN 0.485 nan 8.270 nan 0.000 0.436 488 M N -0.027 119.507 119.600 -0.111 0.000 2.132 488 M HA -0.108 4.314 4.480 -0.096 0.000 0.263 488 M C 2.146 178.398 176.300 -0.079 0.000 1.065 488 M CA 1.962 57.213 55.300 -0.081 0.000 1.122 488 M CB -0.101 32.465 32.600 -0.056 0.000 1.365 488 M HN 0.325 nan 8.290 nan 0.000 0.411 489 A N -0.381 122.387 122.820 -0.087 0.000 1.902 489 A HA -0.120 4.143 4.320 -0.096 0.000 0.217 489 A C 2.018 179.557 177.584 -0.075 0.000 1.181 489 A CA 1.901 53.886 52.037 -0.086 0.000 0.623 489 A CB -1.078 17.861 19.000 -0.101 0.000 0.818 489 A HN 0.419 nan 8.150 nan 0.000 0.443 490 V N -0.142 119.738 119.914 -0.056 0.000 2.307 490 V HA -0.307 3.755 4.120 -0.096 0.000 0.245 490 V C 2.653 178.754 176.094 0.012 0.000 1.045 490 V CA 2.232 64.537 62.300 0.007 0.000 1.024 490 V CB -0.971 30.924 31.823 0.120 0.000 0.651 490 V HN 0.636 nan 8.190 nan 0.000 0.449 491 Q N -0.346 119.430 119.800 -0.040 0.000 2.061 491 Q HA -0.248 4.034 4.340 -0.096 0.000 0.204 491 Q C 2.087 178.062 176.000 -0.041 0.000 0.984 491 Q CA 1.894 57.582 55.803 -0.193 0.000 0.846 491 Q CB -0.282 28.082 28.738 -0.623 0.000 0.902 491 Q HN 0.615 nan 8.270 nan 0.000 0.421 492 D N 0.301 120.683 120.400 -0.029 0.000 2.117 492 D HA -0.129 4.454 4.640 -0.096 0.000 0.197 492 D C 1.755 178.072 176.300 0.029 0.000 0.987 492 D CA 1.334 55.349 54.000 0.026 0.000 0.829 492 D CB -0.238 40.559 40.800 -0.005 0.000 0.961 492 D HN 0.271 nan 8.370 nan 0.000 0.460 493 A N 0.573 123.391 122.820 -0.003 0.000 1.877 493 A HA -0.137 4.125 4.320 -0.096 0.000 0.216 493 A C 2.536 180.140 177.584 0.033 0.000 1.186 493 A CA 1.263 53.291 52.037 -0.015 0.000 0.620 493 A CB -0.796 18.172 19.000 -0.053 0.000 0.822 493 A HN 0.142 nan 8.150 nan 0.000 0.443 494 V N 0.753 120.724 119.914 0.096 0.000 2.332 494 V HA -0.263 3.799 4.120 -0.096 0.000 0.248 494 V C 2.198 178.395 176.094 0.171 0.000 1.055 494 V CA 2.366 64.788 62.300 0.204 0.000 1.038 494 V CB -0.841 31.179 31.823 0.330 0.000 0.651 494 V HN 0.509 nan 8.190 nan 0.000 0.450 495 D N 0.371 120.897 120.400 0.210 0.000 2.097 495 D HA -0.123 4.460 4.640 -0.096 0.000 0.195 495 D C 2.242 178.469 176.300 -0.121 0.000 0.989 495 D CA 1.692 55.793 54.000 0.169 0.000 0.827 495 D CB -0.407 40.600 40.800 0.345 0.000 0.966 495 D HN 0.439 nan 8.370 nan 0.000 0.456 496 A N 0.824 123.610 122.820 -0.056 0.000 1.877 496 A HA -0.150 4.112 4.320 -0.096 0.000 0.216 496 A C 2.188 179.662 177.584 -0.184 0.000 1.186 496 A CA 1.239 53.212 52.037 -0.107 0.000 0.620 496 A CB -0.832 18.131 19.000 -0.062 0.000 0.822 496 A HN 0.250 nan 8.150 nan 0.000 0.443 497 L N -1.220 119.911 121.223 -0.153 0.000 1.994 497 L HA -0.156 4.126 4.340 -0.096 0.000 0.208 497 L C 2.291 178.935 176.870 -0.377 0.000 1.071 497 L CA 2.297 57.020 54.840 -0.195 0.000 0.745 497 L CB -0.491 41.520 42.059 -0.080 0.000 0.892 497 L HN 0.283 nan 8.230 nan 0.000 0.431 498 M N -0.724 118.614 119.600 -0.436 0.000 2.229 498 M HA -0.153 4.270 4.480 -0.096 0.000 0.264 498 M C 2.216 178.027 176.300 -0.815 0.000 1.063 498 M CA 1.415 56.274 55.300 -0.734 0.000 1.114 498 M CB -1.337 30.989 32.600 -0.457 0.000 1.387 498 M HN 0.536 nan 8.290 nan 0.000 0.420 499 Q N 0.356 119.640 119.800 -0.861 0.000 2.050 499 Q HA -0.223 4.059 4.340 -0.096 0.000 0.202 499 Q C 2.146 177.944 176.000 -0.337 0.000 0.980 499 Q CA 1.712 57.155 55.803 -0.601 0.000 0.840 499 Q CB -0.039 28.445 28.738 -0.424 0.000 0.898 499 Q HN 0.496 nan 8.270 nan 0.000 0.424 500 K N -0.278 119.914 120.400 -0.348 0.000 2.026 500 K HA -0.163 4.099 4.320 -0.096 0.000 0.208 500 K C 1.962 178.322 176.600 -0.400 0.000 1.048 500 K CA 1.249 57.364 56.287 -0.288 0.000 0.929 500 K CB -0.224 32.129 32.500 -0.245 0.000 0.713 500 K HN 0.272 nan 8.250 nan 0.000 0.439 501 A N 0.628 123.054 122.820 -0.658 0.000 1.855 501 A HA -0.095 4.167 4.320 -0.096 0.000 0.215 501 A C 2.017 178.973 177.584 -1.048 0.000 1.191 501 A CA 1.316 52.648 52.037 -1.175 0.000 0.613 501 A CB -0.960 17.033 19.000 -1.678 0.000 0.829 501 A HN 0.402 nan 8.150 nan 0.000 0.442 502 F N 0.230 119.822 119.950 -0.596 0.000 2.216 502 F HA -0.153 4.312 4.527 -0.104 0.000 0.300 502 F C 1.715 177.456 175.800 -0.098 0.000 1.085 502 F CA 0.728 58.604 58.000 -0.208 0.000 1.326 502 F CB -0.098 38.848 39.000 -0.090 0.000 1.027 502 F HN 0.206 nan 8.300 nan 0.000 0.497 503 N N -0.026 118.694 118.700 0.034 0.000 2.449 503 N HA -0.053 4.630 4.740 -0.096 0.000 0.191 503 N C 0.181 175.700 175.510 0.015 0.000 1.161 503 N CA 0.250 53.317 53.050 0.029 0.000 0.863 503 N CB 0.060 38.545 38.487 -0.003 0.000 0.980 503 N HN -0.091 nan 8.380 nan 0.000 0.458 504 S N 0.075 115.784 115.700 0.014 0.000 2.430 504 S HA 0.157 4.570 4.470 -0.096 0.000 0.289 504 S C 1.305 175.972 174.600 0.111 0.000 1.143 504 S CA -0.664 57.563 58.200 0.046 0.000 1.067 504 S CB 0.454 63.680 63.200 0.043 0.000 0.964 504 S HN 0.329 nan 8.310 nan 0.000 0.485 505 S N 3.606 119.351 115.700 0.076 0.000 2.500 505 S HA -0.112 4.300 4.470 -0.096 0.000 0.239 505 S C 1.638 176.288 174.600 0.083 0.000 0.989 505 S CA 1.155 59.399 58.200 0.073 0.000 0.951 505 S CB -0.479 62.747 63.200 0.043 0.000 0.759 505 S HN 0.837 nan 8.310 nan 0.000 0.523 506 S N -0.028 115.732 115.700 0.100 0.000 2.486 506 S HA 0.269 4.681 4.470 -0.096 0.000 0.220 506 S C 0.274 174.951 174.600 0.130 0.000 1.011 506 S CA -0.668 57.586 58.200 0.090 0.000 0.921 506 S CB -0.723 62.521 63.200 0.074 0.000 0.785 506 S HN 0.425 nan 8.310 nan 0.000 0.517 507 F N 4.485 124.446 119.950 0.018 0.000 2.578 507 F HA 0.320 4.797 4.527 -0.082 0.000 0.381 507 F C 0.426 176.258 175.800 0.053 0.000 1.069 507 F CA -0.823 57.191 58.000 0.024 0.000 1.231 507 F CB 0.270 39.274 39.000 0.006 0.000 1.086 507 F HN 0.082 nan 8.300 nan 0.000 0.564 508 N N 3.818 122.226 118.700 -0.487 0.000 2.482 508 N HA -0.007 4.675 4.740 -0.096 0.000 0.242 508 N C 0.866 176.120 175.510 -0.427 0.000 1.100 508 N CA 0.484 53.337 53.050 -0.328 0.000 0.946 508 N CB 0.890 39.233 38.487 -0.241 0.000 1.227 508 N HN 0.754 nan 8.380 nan 0.000 0.508 509 S N 3.205 118.857 115.700 -0.081 0.000 2.419 509 S HA -0.091 4.322 4.470 -0.096 0.000 0.233 509 S C 1.358 176.052 174.600 0.158 0.000 1.016 509 S CA 0.606 58.928 58.200 0.202 0.000 0.974 509 S CB 0.017 63.387 63.200 0.282 0.000 0.786 509 S HN 0.473 nan 8.310 nan 0.000 0.492 510 N N 1.734 120.451 118.700 0.029 0.000 2.188 510 N HA -0.032 4.650 4.740 -0.096 0.000 0.184 510 N C 1.719 177.221 175.510 -0.013 0.000 1.018 510 N CA 1.793 54.850 53.050 0.013 0.000 0.858 510 N CB -1.061 37.416 38.487 -0.018 0.000 0.989 510 N HN 0.501 nan 8.380 nan 0.000 0.426 511 T N 0.966 115.485 114.554 -0.059 0.000 2.821 511 T HA -0.086 4.207 4.350 -0.096 0.000 0.267 511 T C 1.628 176.297 174.700 -0.052 0.000 1.046 511 T CA 0.564 62.617 62.100 -0.079 0.000 1.139 511 T CB -0.359 68.436 68.868 -0.123 0.000 0.871 511 T HN 0.222 nan 8.240 nan 0.000 0.454 512 F N 1.592 121.449 119.950 -0.155 0.000 2.102 512 F HA -0.014 4.467 4.527 -0.077 0.000 0.298 512 F C 2.004 177.806 175.800 0.004 0.000 1.105 512 F CA 0.993 58.963 58.000 -0.050 0.000 1.239 512 F CB -0.528 38.508 39.000 0.060 0.000 0.991 512 F HN 0.034 nan 8.300 nan 0.000 0.474 513 L N -0.378 120.826 121.223 -0.032 0.000 2.017 513 L HA -0.244 4.039 4.340 -0.096 0.000 0.208 513 L C 2.356 179.084 176.870 -0.236 0.000 1.073 513 L CA 2.150 56.908 54.840 -0.137 0.000 0.745 513 L CB -0.814 41.280 42.059 0.058 0.000 0.894 513 L HN 0.234 nan 8.230 nan 0.000 0.432 514 T N -0.610 113.838 114.554 -0.177 0.000 2.652 514 T HA -0.174 4.118 4.350 -0.096 0.000 0.267 514 T C 1.944 176.524 174.700 -0.201 0.000 1.039 514 T CA 1.072 63.050 62.100 -0.203 0.000 1.153 514 T CB -0.101 68.681 68.868 -0.144 0.000 0.863 514 T HN 0.234 nan 8.240 nan 0.000 0.428 515 R N 0.904 121.303 120.500 -0.168 0.000 2.115 515 R HA 0.126 4.408 4.340 -0.096 0.000 0.230 515 R C 2.395 178.652 176.300 -0.072 0.000 1.111 515 R CA 0.538 56.589 56.100 -0.082 0.000 0.976 515 R CB -1.200 29.091 30.300 -0.014 0.000 0.870 515 R HN 0.390 nan 8.270 nan 0.000 0.445 516 L N 0.635 121.676 121.223 -0.303 0.000 2.017 516 L HA -0.139 4.143 4.340 -0.096 0.000 0.208 516 L C 2.135 178.926 176.870 -0.132 0.000 1.073 516 L CA 1.451 56.112 54.840 -0.298 0.000 0.745 516 L CB -0.305 41.383 42.059 -0.619 0.000 0.894 516 L HN 0.166 nan 8.230 nan 0.000 0.432 517 L N -1.074 120.035 121.223 -0.189 0.000 2.083 517 L HA -0.229 4.054 4.340 -0.096 0.000 0.209 517 L C 2.501 179.292 176.870 -0.132 0.000 1.083 517 L CA 0.826 55.563 54.840 -0.171 0.000 0.752 517 L CB -0.563 41.288 42.059 -0.347 0.000 0.899 517 L HN 0.133 nan 8.230 nan 0.000 0.433 518 V N -0.915 118.908 119.914 -0.151 0.000 2.295 518 V HA -0.296 3.766 4.120 -0.096 0.000 0.246 518 V C 2.444 178.436 176.094 -0.169 0.000 1.049 518 V CA 1.648 63.847 62.300 -0.168 0.000 1.024 518 V CB -0.740 30.954 31.823 -0.216 0.000 0.648 518 V HN 0.466 nan 8.190 nan 0.000 0.447 519 H N -1.050 117.979 119.070 -0.070 0.000 2.491 519 H HA 0.035 4.536 4.556 -0.092 0.000 0.290 519 H C 2.100 177.418 175.328 -0.018 0.000 1.050 519 H CA 1.252 57.277 56.048 -0.038 0.000 1.309 519 H CB 0.034 29.777 29.762 -0.031 0.000 1.392 519 H HN 0.390 nan 8.280 nan 0.000 0.554 520 M N -0.792 118.850 119.600 0.070 0.000 2.561 520 M HA 0.100 4.522 4.480 -0.096 0.000 0.238 520 M C 1.210 177.529 176.300 0.032 0.000 1.131 520 M CA 0.520 55.855 55.300 0.057 0.000 1.046 520 M CB 0.764 33.396 32.600 0.054 0.000 1.532 520 M HN 0.329 nan 8.290 nan 0.000 0.497 521 G N 0.926 109.728 108.800 0.003 0.000 2.147 521 G HA2 -0.247 3.655 3.960 -0.096 0.000 0.244 521 G HA3 -0.247 3.655 3.960 -0.096 0.000 0.244 521 G C 0.519 175.432 174.900 0.022 0.000 1.005 521 G CA 0.053 45.153 45.100 0.000 0.000 0.713 521 G HN 0.490 nan 8.290 nan 0.000 0.515 522 L N -1.527 119.714 121.223 0.029 0.000 2.554 522 L HA 0.520 4.803 4.340 -0.096 0.000 0.225 522 L C 0.779 177.731 176.870 0.137 0.000 1.104 522 L CA 0.153 55.053 54.840 0.100 0.000 0.866 522 L CB 0.315 42.454 42.059 0.134 0.000 1.047 522 L HN 0.290 nan 8.230 nan 0.000 0.468 523 L N 0.650 121.872 121.223 -0.001 0.000 2.431 523 L HA 0.367 4.649 4.340 -0.096 0.000 0.266 523 L C -0.205 176.637 176.870 -0.046 0.000 0.978 523 L CA -0.612 54.207 54.840 -0.036 0.000 0.822 523 L CB 1.569 43.450 42.059 -0.298 0.000 1.310 523 L HN 0.038 nan 8.230 nan 0.000 0.409 524 K N 2.185 122.579 120.400 -0.010 0.000 2.180 524 K HA 0.729 4.991 4.320 -0.096 0.000 0.251 524 K C -0.606 175.961 176.600 -0.055 0.000 1.014 524 K CA -0.198 56.073 56.287 -0.027 0.000 0.913 524 K CB 0.956 33.454 32.500 -0.002 0.000 1.008 524 K HN 0.716 nan 8.250 nan 0.000 0.490 525 S N -0.416 115.248 115.700 -0.060 0.000 2.618 525 S HA 0.191 4.603 4.470 -0.096 0.000 0.277 525 S C 0.248 174.818 174.600 -0.050 0.000 1.138 525 S CA -1.007 57.153 58.200 -0.068 0.000 0.844 525 S CB 1.764 64.903 63.200 -0.103 0.000 1.127 525 S HN 0.748 nan 8.310 nan 0.000 0.474 526 E N 0.785 120.959 120.200 -0.043 0.000 2.158 526 E HA -0.041 4.251 4.350 -0.096 0.000 0.191 526 E C 0.021 176.601 176.600 -0.033 0.000 0.982 526 E CA 0.961 57.342 56.400 -0.032 0.000 0.823 526 E CB -0.071 29.614 29.700 -0.025 0.000 0.766 526 E HN 0.813 nan 8.360 nan 0.000 0.468 527 D N 1.129 121.503 120.400 -0.042 0.000 2.253 527 D HA 0.120 4.702 4.640 -0.096 0.000 0.249 527 D C -0.333 175.935 176.300 -0.053 0.000 1.049 527 D CA -0.342 53.634 54.000 -0.040 0.000 0.929 527 D CB 1.130 41.908 40.800 -0.037 0.000 1.176 527 D HN -0.251 nan 8.370 nan 0.000 0.437 528 K N 0.216 120.591 120.400 -0.042 0.000 2.297 528 K HA 0.400 4.662 4.320 -0.096 0.000 0.286 528 K C -0.399 176.165 176.600 -0.059 0.000 1.053 528 K CA -0.732 55.528 56.287 -0.046 0.000 0.940 528 K CB 1.456 33.939 32.500 -0.028 0.000 1.019 528 K HN 0.448 nan 8.250 nan 0.000 0.475 529 V N -0.234 119.629 119.914 -0.086 0.000 2.733 529 V HA 0.385 4.448 4.120 -0.096 0.000 0.306 529 V C -0.882 175.167 176.094 -0.074 0.000 1.084 529 V CA -1.175 61.059 62.300 -0.109 0.000 0.905 529 V CB 1.714 33.356 31.823 -0.303 0.000 1.010 529 V HN 0.676 nan 8.190 nan 0.000 0.424 530 K N 3.530 123.915 120.400 -0.025 0.000 2.284 530 K HA 0.738 5.000 4.320 -0.096 0.000 0.287 530 K C 0.478 177.083 176.600 0.009 0.000 1.081 530 K CA 0.067 56.349 56.287 -0.008 0.000 0.910 530 K CB 1.020 33.522 32.500 0.005 0.000 1.088 530 K HN 1.235 nan 8.250 nan 0.000 0.478 531 A N 4.879 127.697 122.820 -0.003 0.000 2.520 531 A HA 0.132 4.395 4.320 -0.096 0.000 0.235 531 A C 0.520 178.126 177.584 0.036 0.000 1.065 531 A CA -0.391 51.656 52.037 0.016 0.000 0.764 531 A CB -0.214 18.790 19.000 0.006 0.000 1.002 531 A HN 0.907 nan 8.150 nan 0.000 0.502 532 I N -0.565 120.037 120.570 0.054 0.000 2.836 532 I HA 0.381 4.493 4.170 -0.096 0.000 0.285 532 I C 1.156 177.295 176.117 0.036 0.000 1.174 532 I CA 0.093 61.419 61.300 0.044 0.000 1.405 532 I CB 0.624 38.653 38.000 0.049 0.000 1.385 532 I HN 0.612 nan 8.210 nan 0.000 0.594 533 A N 3.960 126.799 122.820 0.031 0.000 1.897 533 A HA -0.052 4.210 4.320 -0.096 0.000 0.215 533 A C 1.062 178.671 177.584 0.042 0.000 1.181 533 A CA 1.167 53.223 52.037 0.031 0.000 0.620 533 A CB -0.488 18.528 19.000 0.025 0.000 0.821 533 A HN 0.853 nan 8.150 nan 0.000 0.443 534 N N -0.282 118.450 118.700 0.053 0.000 2.372 534 N HA 0.470 5.152 4.740 -0.096 0.000 0.285 534 N C -0.100 175.463 175.510 0.088 0.000 1.008 534 N CA -0.388 52.708 53.050 0.077 0.000 0.880 534 N CB 1.390 39.933 38.487 0.093 0.000 1.239 534 N HN 0.133 nan 8.380 nan 0.000 0.484 535 L N 2.954 124.234 121.223 0.095 0.000 2.607 535 L HA 0.095 4.377 4.340 -0.096 0.000 0.228 535 L C 1.376 178.298 176.870 0.087 0.000 1.123 535 L CA -0.105 54.781 54.840 0.077 0.000 0.890 535 L CB -0.372 41.723 42.059 0.060 0.000 1.103 535 L HN 0.571 nan 8.230 nan 0.000 0.468 536 Y N 1.749 122.060 120.300 0.019 0.000 2.053 536 Y HA -0.247 4.246 4.550 -0.095 0.000 0.277 536 Y C 2.282 178.168 175.900 -0.023 0.000 1.159 536 Y CA 1.829 59.941 58.100 0.021 0.000 1.125 536 Y CB -0.626 37.873 38.460 0.065 0.000 0.969 536 Y HN 0.092 nan 8.280 nan 0.000 0.492 537 G N -0.144 108.574 108.800 -0.137 0.000 2.459 537 G HA2 -0.220 3.683 3.960 -0.096 0.000 0.217 537 G HA3 -0.220 3.683 3.960 -0.096 0.000 0.217 537 G C -0.521 174.195 174.900 -0.306 0.000 1.183 537 G CA 1.012 45.959 45.100 -0.254 0.000 0.776 537 G HN 0.378 nan 8.290 nan 0.000 0.552 538 P HA -0.059 nan 4.420 nan 0.000 0.215 538 P C 2.047 179.325 177.300 -0.038 0.000 1.153 538 P CA 0.779 63.836 63.100 -0.071 0.000 0.853 538 P CB -0.107 31.619 31.700 0.043 0.000 0.788 539 L N -2.260 118.896 121.223 -0.112 0.000 2.093 539 L HA -0.145 4.138 4.340 -0.096 0.000 0.208 539 L C 2.394 179.119 176.870 -0.241 0.000 1.085 539 L CA 1.221 55.987 54.840 -0.123 0.000 0.755 539 L CB -0.747 41.247 42.059 -0.108 0.000 0.904 539 L HN 0.002 nan 8.230 nan 0.000 0.435 540 M N -0.588 118.716 119.600 -0.494 0.000 2.200 540 M HA -0.089 4.334 4.480 -0.096 0.000 0.265 540 M C 2.556 178.541 176.300 -0.526 0.000 1.066 540 M CA 1.696 56.565 55.300 -0.718 0.000 1.127 540 M CB -1.287 30.358 32.600 -1.592 0.000 1.379 540 M HN 0.264 nan 8.290 nan 0.000 0.420 541 A N 0.369 122.952 122.820 -0.395 0.000 1.898 541 A HA -0.094 4.168 4.320 -0.096 0.000 0.216 541 A C 2.314 180.000 177.584 0.170 0.000 1.181 541 A CA 1.181 53.172 52.037 -0.077 0.000 0.620 541 A CB -0.871 18.044 19.000 -0.142 0.000 0.819 541 A HN 0.449 nan 8.150 nan 0.000 0.442 542 L N -0.472 120.858 121.223 0.179 0.000 2.083 542 L HA -0.210 4.073 4.340 -0.096 0.000 0.209 542 L C 2.499 179.343 176.870 -0.043 0.000 1.083 542 L CA 1.558 56.471 54.840 0.122 0.000 0.752 542 L CB -0.598 41.510 42.059 0.082 0.000 0.899 542 L HN 0.513 nan 8.230 nan 0.000 0.433 543 N N -0.311 118.341 118.700 -0.080 0.000 2.094 543 N HA -0.289 4.394 4.740 -0.096 0.000 0.191 543 N C 1.911 177.379 175.510 -0.071 0.000 1.023 543 N CA 1.752 54.735 53.050 -0.112 0.000 0.857 543 N CB -0.075 38.334 38.487 -0.132 0.000 1.013 543 N HN 0.364 nan 8.380 nan 0.000 0.426 544 H N -0.351 118.665 119.070 -0.089 0.000 2.333 544 H HA 0.040 4.538 4.556 -0.097 0.000 0.302 544 H C 2.256 177.551 175.328 -0.055 0.000 1.075 544 H CA 1.899 57.923 56.048 -0.039 0.000 1.348 544 H CB -0.351 29.429 29.762 0.030 0.000 1.393 544 H HN 0.257 nan 8.280 nan 0.000 0.509 545 M N 0.551 120.137 119.600 -0.025 0.000 2.082 545 M HA -0.163 4.259 4.480 -0.096 0.000 0.258 545 M C 2.010 178.042 176.300 -0.447 0.000 1.069 545 M CA 2.292 57.539 55.300 -0.088 0.000 1.102 545 M CB -0.142 32.545 32.600 0.146 0.000 1.336 545 M HN 0.351 nan 8.290 nan 0.000 0.404 546 V N -1.463 118.072 119.914 -0.632 0.000 3.241 546 V HA -0.178 3.885 4.120 -0.096 0.000 0.269 546 V C 1.354 177.162 176.094 -0.477 0.000 1.151 546 V CA 1.483 63.193 62.300 -0.983 0.000 1.158 546 V CB -1.194 30.111 31.823 -0.863 0.000 0.764 546 V HN 0.624 nan 8.190 nan 0.000 0.508 547 Q N -0.328 119.242 119.800 -0.382 0.000 2.319 547 Q HA 0.182 4.465 4.340 -0.096 0.000 0.202 547 Q C 0.246 176.072 176.000 -0.290 0.000 0.896 547 Q CA -0.055 55.585 55.803 -0.271 0.000 0.942 547 Q CB 0.274 28.872 28.738 -0.233 0.000 1.083 547 Q HN 0.636 nan 8.270 nan 0.000 0.510 548 Q N 0.585 120.131 119.800 -0.424 0.000 2.227 548 Q HA 0.062 4.345 4.340 -0.096 0.000 0.245 548 Q C 0.343 176.106 176.000 -0.395 0.000 0.926 548 Q CA -0.027 55.483 55.803 -0.488 0.000 0.895 548 Q CB 0.824 29.025 28.738 -0.895 0.000 1.230 548 Q HN 0.066 nan 8.270 nan 0.000 0.450 549 D N 0.737 120.992 120.400 -0.240 0.000 2.178 549 D HA -0.160 4.423 4.640 -0.096 0.000 0.201 549 D C 1.650 177.907 176.300 -0.071 0.000 0.980 549 D CA 1.372 55.308 54.000 -0.107 0.000 0.842 549 D CB -0.015 40.773 40.800 -0.020 0.000 0.948 549 D HN 0.646 nan 8.370 nan 0.000 0.472 550 Y N -0.354 119.979 120.300 0.055 0.000 2.571 550 Y HA 0.094 4.584 4.550 -0.099 0.000 0.294 550 Y C 0.575 176.467 175.900 -0.014 0.000 1.141 550 Y CA -0.777 57.356 58.100 0.055 0.000 1.308 550 Y CB -1.099 37.437 38.460 0.126 0.000 1.002 550 Y HN -0.218 nan 8.280 nan 0.000 0.551 551 F N 4.888 124.632 119.950 -0.344 0.000 2.506 551 F HA 0.426 4.892 4.527 -0.101 0.000 0.371 551 F C -2.539 173.051 175.800 -0.350 0.000 1.078 551 F CA -3.868 53.925 58.000 -0.345 0.000 1.195 551 F CB 0.498 39.307 39.000 -0.318 0.000 1.099 551 F HN -0.126 nan 8.300 nan 0.000 0.548 552 P HA 0.105 nan 4.420 nan 0.000 0.269 552 P C -0.082 176.639 177.300 -0.965 0.000 1.263 552 P CA 0.032 62.594 63.100 -0.897 0.000 0.813 552 P CB 0.574 31.775 31.700 -0.833 0.000 0.868 553 K N 2.754 122.881 120.400 -0.455 0.000 2.281 553 K HA -0.159 4.103 4.320 -0.096 0.000 0.203 553 K C 1.802 178.309 176.600 -0.155 0.000 1.046 553 K CA 1.406 57.575 56.287 -0.197 0.000 0.938 553 K CB -0.291 32.172 32.500 -0.061 0.000 0.737 553 K HN 0.421 nan 8.250 nan 0.000 0.458 554 A N 1.129 123.826 122.820 -0.204 0.000 2.070 554 A HA -0.097 4.165 4.320 -0.096 0.000 0.220 554 A C 1.914 179.443 177.584 -0.092 0.000 1.159 554 A CA 1.072 53.038 52.037 -0.118 0.000 0.656 554 A CB -0.423 18.508 19.000 -0.115 0.000 0.800 554 A HN 0.187 nan 8.150 nan 0.000 0.453 555 L N -1.333 119.778 121.223 -0.187 0.000 2.418 555 L HA -0.022 4.261 4.340 -0.096 0.000 0.218 555 L C 2.905 179.874 176.870 0.164 0.000 1.125 555 L CA 0.518 55.333 54.840 -0.043 0.000 0.835 555 L CB -0.487 41.491 42.059 -0.134 0.000 0.953 555 L HN 0.413 nan 8.230 nan 0.000 0.454 556 A N 1.301 124.248 122.820 0.213 0.000 1.883 556 A HA -0.131 4.131 4.320 -0.096 0.000 0.217 556 A C -0.044 177.640 177.584 0.166 0.000 1.186 556 A CA 1.661 53.860 52.037 0.270 0.000 0.624 556 A CB -1.671 17.479 19.000 0.250 0.000 0.822 556 A HN 0.260 nan 8.150 nan 0.000 0.444 557 P HA -0.104 nan 4.420 nan 0.000 0.217 557 P C 1.211 178.590 177.300 0.130 0.000 1.150 557 P CA 0.751 63.914 63.100 0.105 0.000 0.832 557 P CB -0.060 31.684 31.700 0.074 0.000 0.787 558 L N -1.532 119.781 121.223 0.150 0.000 2.056 558 L HA -0.119 4.164 4.340 -0.096 0.000 0.207 558 L C 2.480 179.519 176.870 0.282 0.000 1.078 558 L CA 1.612 56.582 54.840 0.218 0.000 0.749 558 L CB -1.513 40.644 42.059 0.163 0.000 0.901 558 L HN -0.053 nan 8.230 nan 0.000 0.433 559 L N -1.316 120.035 121.223 0.214 0.000 2.017 559 L HA -0.235 4.047 4.340 -0.096 0.000 0.208 559 L C 2.489 179.462 176.870 0.171 0.000 1.073 559 L CA 0.977 55.934 54.840 0.194 0.000 0.745 559 L CB -0.268 41.891 42.059 0.168 0.000 0.894 559 L HN 0.268 nan 8.230 nan 0.000 0.432 560 L N 0.030 121.333 121.223 0.135 0.000 2.042 560 L HA -0.205 4.078 4.340 -0.096 0.000 0.210 560 L C 2.639 179.559 176.870 0.083 0.000 1.076 560 L CA 2.124 57.023 54.840 0.098 0.000 0.749 560 L CB -0.818 41.307 42.059 0.111 0.000 0.893 560 L HN 0.210 nan 8.230 nan 0.000 0.432 561 A N -1.296 121.572 122.820 0.080 0.000 1.908 561 A HA -0.231 4.032 4.320 -0.096 0.000 0.218 561 A C 2.044 179.506 177.584 -0.204 0.000 1.181 561 A CA 2.123 54.122 52.037 -0.063 0.000 0.627 561 A CB -1.012 17.932 19.000 -0.092 0.000 0.818 561 A HN 0.469 nan 8.150 nan 0.000 0.445 562 F N -1.266 118.699 119.950 0.026 0.000 2.743 562 F HA 0.075 4.585 4.527 -0.027 0.000 0.297 562 F C 1.996 177.804 175.800 0.013 0.000 1.131 562 F CA 0.540 58.550 58.000 0.017 0.000 1.426 562 F CB 0.298 39.306 39.000 0.012 0.000 1.116 562 F HN 0.017 nan 8.300 nan 0.000 0.583 563 V N -0.714 119.279 119.914 0.132 0.000 2.878 563 V HA -0.134 3.928 4.120 -0.096 0.000 0.250 563 V C 2.306 178.421 176.094 0.035 0.000 1.075 563 V CA 1.951 64.294 62.300 0.072 0.000 1.096 563 V CB -0.678 31.169 31.823 0.041 0.000 0.724 563 V HN 0.462 nan 8.190 nan 0.000 0.467 564 T N -2.385 112.184 114.554 0.025 0.000 3.067 564 T HA -0.009 4.284 4.350 -0.096 0.000 0.257 564 T C 0.985 175.683 174.700 -0.004 0.000 1.105 564 T CA 0.174 62.288 62.100 0.024 0.000 1.104 564 T CB -0.036 68.858 68.868 0.042 0.000 0.925 564 T HN 0.355 nan 8.240 nan 0.000 0.498 565 K N 2.752 123.126 120.400 -0.043 0.000 2.401 565 K HA 0.227 4.490 4.320 -0.096 0.000 0.278 565 K C -2.594 173.997 176.600 -0.016 0.000 1.018 565 K CA -1.801 54.445 56.287 -0.068 0.000 0.981 565 K CB 0.157 32.561 32.500 -0.160 0.000 0.933 565 K HN 0.062 nan 8.250 nan 0.000 0.477 566 P HA -0.065 nan 4.420 nan 0.000 0.264 566 P C -1.185 176.125 177.300 0.016 0.000 1.183 566 P CA 0.379 63.482 63.100 0.006 0.000 0.763 566 P CB 0.381 32.083 31.700 0.002 0.000 0.807 567 N N 1.211 119.923 118.700 0.021 0.000 2.864 567 N HA -0.006 4.676 4.740 -0.096 0.000 0.247 567 N C 0.674 176.198 175.510 0.023 0.000 1.071 567 N CA -0.089 52.977 53.050 0.027 0.000 1.056 567 N CB 1.138 39.648 38.487 0.040 0.000 1.661 567 N HN 0.234 nan 8.380 nan 0.000 0.570 568 S N 2.332 118.045 115.700 0.022 0.000 2.383 568 S HA -0.156 4.256 4.470 -0.096 0.000 0.229 568 S C 1.956 176.569 174.600 0.022 0.000 1.030 568 S CA 1.348 59.560 58.200 0.020 0.000 1.002 568 S CB -0.295 62.916 63.200 0.019 0.000 0.829 568 S HN 0.637 nan 8.310 nan 0.000 0.467 569 A N 2.045 124.880 122.820 0.025 0.000 1.902 569 A HA 0.118 4.381 4.320 -0.096 0.000 0.217 569 A C 2.344 179.945 177.584 0.028 0.000 1.181 569 A CA 1.481 53.536 52.037 0.029 0.000 0.623 569 A CB -0.815 18.205 19.000 0.034 0.000 0.818 569 A HN 0.549 nan 8.150 nan 0.000 0.443 570 L N -1.145 120.092 121.223 0.022 0.000 2.109 570 L HA -0.143 4.140 4.340 -0.096 0.000 0.207 570 L C 2.476 179.338 176.870 -0.012 0.000 1.086 570 L CA 1.373 56.217 54.840 0.007 0.000 0.760 570 L CB -0.554 41.508 42.059 0.006 0.000 0.910 570 L HN 0.415 nan 8.230 nan 0.000 0.437 571 E N 0.027 120.226 120.200 -0.001 0.000 2.204 571 E HA -0.182 4.111 4.350 -0.096 0.000 0.195 571 E C 2.088 178.691 176.600 0.005 0.000 0.990 571 E CA 1.459 57.858 56.400 -0.001 0.000 0.821 571 E CB 0.028 29.737 29.700 0.016 0.000 0.750 571 E HN 0.488 nan 8.360 nan 0.000 0.477 572 S N -1.058 114.651 115.700 0.014 0.000 2.558 572 S HA 0.013 4.425 4.470 -0.096 0.000 0.217 572 S C 1.147 175.766 174.600 0.031 0.000 0.975 572 S CA -0.101 58.112 58.200 0.022 0.000 0.912 572 S CB 0.228 63.443 63.200 0.023 0.000 0.776 572 S HN 0.163 nan 8.310 nan 0.000 0.526 573 C N 2.248 121.565 119.300 0.028 0.000 2.513 573 C HA 0.501 4.903 4.460 -0.096 0.000 0.281 573 C C 2.017 177.011 174.990 0.007 0.000 1.501 573 C CA -0.665 58.392 59.018 0.065 0.000 1.749 573 C CB -1.682 26.114 27.740 0.094 0.000 2.955 573 C HN 0.555 nan 8.230 nan 0.000 0.532 574 S N 1.329 117.007 115.700 -0.038 0.000 2.368 574 S HA -0.243 4.170 4.470 -0.096 0.000 0.226 574 S C 1.556 176.011 174.600 -0.243 0.000 1.044 574 S CA 1.874 59.937 58.200 -0.228 0.000 1.062 574 S CB -0.361 62.810 63.200 -0.048 0.000 0.931 574 S HN 0.757 nan 8.310 nan 0.000 0.440 575 F N 2.297 122.227 119.950 -0.034 0.000 2.069 575 F HA -0.172 4.298 4.527 -0.095 0.000 0.298 575 F C 2.394 178.223 175.800 0.050 0.000 1.113 575 F CA 1.287 59.332 58.000 0.076 0.000 1.214 575 F CB -0.847 38.220 39.000 0.112 0.000 0.978 575 F HN 0.178 nan 8.300 nan 0.000 0.474 576 A N 0.261 123.160 122.820 0.131 0.000 1.933 576 A HA -0.194 4.069 4.320 -0.096 0.000 0.218 576 A C 2.401 179.902 177.584 -0.138 0.000 1.175 576 A CA 1.663 53.698 52.037 -0.004 0.000 0.628 576 A CB -0.844 18.219 19.000 0.106 0.000 0.814 576 A HN 0.480 nan 8.150 nan 0.000 0.444 577 R N -1.303 119.105 120.500 -0.154 0.000 2.066 577 R HA -0.161 4.121 4.340 -0.096 0.000 0.232 577 R C 2.070 178.260 176.300 -0.184 0.000 1.131 577 R CA 1.596 57.586 56.100 -0.183 0.000 0.955 577 R CB -0.414 29.754 30.300 -0.220 0.000 0.851 577 R HN 0.638 nan 8.270 nan 0.000 0.432 578 H N -0.165 118.826 119.070 -0.132 0.000 2.353 578 H HA -0.001 4.498 4.556 -0.095 0.000 0.300 578 H C 2.304 177.483 175.328 -0.248 0.000 1.090 578 H CA 1.670 57.621 56.048 -0.162 0.000 1.327 578 H CB -0.303 29.376 29.762 -0.140 0.000 1.383 578 H HN 0.197 nan 8.280 nan 0.000 0.508 579 S N 0.911 116.478 115.700 -0.222 0.000 2.356 579 S HA -0.123 4.290 4.470 -0.096 0.000 0.223 579 S C 2.293 176.760 174.600 -0.221 0.000 1.032 579 S CA 1.054 59.088 58.200 -0.277 0.000 1.005 579 S CB -0.425 62.541 63.200 -0.391 0.000 0.867 579 S HN 0.191 nan 8.310 nan 0.000 0.449 580 L N 1.875 122.976 121.223 -0.204 0.000 2.046 580 L HA 0.008 4.290 4.340 -0.096 0.000 0.208 580 L C 1.944 178.666 176.870 -0.246 0.000 1.077 580 L CA 1.583 56.309 54.840 -0.191 0.000 0.747 580 L CB -0.674 41.297 42.059 -0.147 0.000 0.896 580 L HN 0.279 nan 8.230 nan 0.000 0.432 581 L N -1.070 119.985 121.223 -0.281 0.000 2.056 581 L HA -0.190 4.093 4.340 -0.096 0.000 0.207 581 L C 2.719 179.010 176.870 -0.965 0.000 1.078 581 L CA 0.977 55.521 54.840 -0.494 0.000 0.749 581 L CB -0.721 41.139 42.059 -0.331 0.000 0.901 581 L HN 0.345 nan 8.230 nan 0.000 0.433 582 Q N -0.410 119.016 119.800 -0.624 0.000 2.135 582 Q HA -0.173 4.109 4.340 -0.096 0.000 0.204 582 Q C 2.228 178.040 176.000 -0.315 0.000 0.981 582 Q CA 2.033 57.554 55.803 -0.471 0.000 0.856 582 Q CB -0.486 28.154 28.738 -0.162 0.000 0.902 582 Q HN 0.495 nan 8.270 nan 0.000 0.425 583 T N 1.582 115.979 114.554 -0.261 0.000 2.777 583 T HA -0.045 4.248 4.350 -0.096 0.000 0.266 583 T C 2.057 176.666 174.700 -0.152 0.000 1.040 583 T CA 0.642 62.643 62.100 -0.165 0.000 1.141 583 T CB -0.164 68.609 68.868 -0.157 0.000 0.868 583 T HN 0.169 nan 8.240 nan 0.000 0.444 584 L N -0.130 120.962 121.223 -0.218 0.000 2.131 584 L HA -0.092 4.191 4.340 -0.096 0.000 0.210 584 L C 2.227 179.114 176.870 0.028 0.000 1.092 584 L CA 1.419 56.193 54.840 -0.111 0.000 0.759 584 L CB -0.654 41.337 42.059 -0.113 0.000 0.903 584 L HN 0.423 nan 8.230 nan 0.000 0.435 585 Y N 0.014 120.308 120.300 -0.010 0.000 2.333 585 Y HA -0.227 4.265 4.550 -0.097 0.000 0.290 585 Y C 2.306 178.201 175.900 -0.007 0.000 1.144 585 Y CA 0.517 58.613 58.100 -0.006 0.000 1.228 585 Y CB -0.134 38.321 38.460 -0.010 0.000 0.985 585 Y HN 0.162 nan 8.280 nan 0.000 0.542 586 K N -0.022 120.453 120.400 0.124 0.000 2.393 586 K HA 0.081 4.344 4.320 -0.096 0.000 0.193 586 K C 0.714 177.337 176.600 0.038 0.000 1.026 586 K CA -0.071 56.255 56.287 0.065 0.000 1.064 586 K CB 0.277 32.796 32.500 0.031 0.000 0.833 586 K HN -0.013 nan 8.250 nan 0.000 0.521 587 V N 0.000 119.938 119.914 0.040 0.000 2.409 587 V HA 0.000 4.063 4.120 -0.096 0.000 0.244 587 V CA 0.000 62.324 62.300 0.040 0.000 1.235 587 V CB 0.000 31.866 31.823 0.072 0.000 1.184 587 V HN 0.000 nan 8.190 nan 0.000 0.556