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 2uxb_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.304 176.300 0.007 0.000 2.045 5 D CA 0.000 53.921 54.000 -0.131 0.000 0.868 5 D CB 0.000 40.764 40.800 -0.059 0.000 0.688 6 F N 0.745 120.697 119.950 0.004 0.000 2.529 6 F HA 0.152 4.679 4.527 0.000 0.000 0.365 6 F C 1.483 177.289 175.800 0.009 0.000 1.102 6 F CA -0.111 57.895 58.000 0.009 0.000 1.271 6 F CB 1.089 40.099 39.000 0.015 0.000 1.120 6 F HN 0.302 nan 8.300 nan 0.000 0.579 7 E N 3.691 124.018 120.200 0.212 0.000 2.214 7 E HA 0.267 4.617 4.350 0.000 0.000 0.274 7 E C -1.221 175.427 176.600 0.081 0.000 0.977 7 E CA -0.695 55.771 56.400 0.110 0.000 0.827 7 E CB 1.335 31.079 29.700 0.074 0.000 1.130 7 E HN 0.731 nan 8.360 nan 0.000 0.394 8 E N 3.369 123.606 120.200 0.062 0.000 2.293 8 E HA 0.469 4.819 4.350 0.000 0.000 0.270 8 E C -1.217 175.403 176.600 0.032 0.000 0.879 8 E CA -1.081 55.347 56.400 0.045 0.000 0.756 8 E CB 2.304 32.040 29.700 0.060 0.000 1.208 8 E HN 0.183 nan 8.360 nan 0.000 0.428 9 K N 2.678 123.092 120.400 0.024 0.000 2.371 9 K HA 0.350 4.670 4.320 0.000 0.000 0.251 9 K C -1.037 175.577 176.600 0.022 0.000 0.934 9 K CA -0.919 55.379 56.287 0.018 0.000 0.798 9 K CB 2.145 34.650 32.500 0.009 0.000 1.204 9 K HN 0.688 nan 8.250 nan 0.000 0.427 10 M N 6.721 126.334 119.600 0.022 0.000 2.144 10 M HA 0.155 4.635 4.480 0.000 0.000 0.356 10 M C 0.060 176.372 176.300 0.020 0.000 1.217 10 M CA -0.565 54.752 55.300 0.029 0.000 1.087 10 M CB 0.700 33.317 32.600 0.027 0.000 1.609 10 M HN 0.681 nan 8.290 nan 0.000 0.467 11 I N 4.979 125.562 120.570 0.022 0.000 2.185 11 I HA 0.039 4.209 4.170 0.000 0.000 0.235 11 I C 0.659 176.781 176.117 0.008 0.000 1.069 11 I CA 0.920 62.221 61.300 0.002 0.000 1.354 11 I CB -1.032 36.956 38.000 -0.021 0.000 1.093 11 I HN 0.640 nan 8.210 nan 0.000 0.411 12 L N 0.524 121.765 121.223 0.029 0.000 2.479 12 L HA 0.642 4.982 4.340 0.000 0.000 0.255 12 L C -0.934 175.994 176.870 0.097 0.000 1.026 12 L CA -1.375 53.491 54.840 0.043 0.000 0.842 12 L CB 1.503 43.571 42.059 0.016 0.000 1.444 12 L HN 0.270 nan 8.230 nan 0.000 0.409 13 I N 0.288 120.915 120.570 0.095 0.000 2.512 13 I HA 0.718 4.888 4.170 0.000 0.000 0.287 13 I C -0.320 175.885 176.117 0.147 0.000 1.069 13 I CA -0.684 60.697 61.300 0.135 0.000 1.056 13 I CB 1.929 39.980 38.000 0.086 0.000 1.229 13 I HN 0.868 nan 8.210 nan 0.000 0.429 14 R N 5.793 126.408 120.500 0.191 0.000 2.732 14 R HA 0.541 4.881 4.340 0.000 0.000 0.278 14 R C -0.437 175.954 176.300 0.152 0.000 0.976 14 R CA -0.783 55.402 56.100 0.141 0.000 0.963 14 R CB 2.183 32.555 30.300 0.120 0.000 1.150 14 R HN 0.888 nan 8.270 nan 0.000 0.478 15 R N 0.842 121.361 120.500 0.031 0.000 2.276 15 R HA -0.008 4.332 4.340 0.000 0.000 0.196 15 R C 0.122 176.254 176.300 -0.280 0.000 0.961 15 R CA 0.970 56.938 56.100 -0.221 0.000 1.024 15 R CB -0.097 30.029 30.300 -0.291 0.000 0.940 15 R HN 0.990 nan 8.270 nan 0.000 0.480 16 T N -0.881 113.620 114.554 -0.089 0.000 1.267 16 T HA -0.306 4.044 4.350 0.000 0.000 0.760 16 T C -0.208 174.489 174.700 -0.005 0.000 0.998 16 T CA 1.505 63.586 62.100 -0.031 0.000 3.981 16 T CB -0.858 68.006 68.868 -0.007 0.000 2.261 16 T HN 0.669 nan 8.240 nan 0.000 0.400 17 A N 0.047 122.897 122.820 0.051 0.000 2.332 17 A HA 0.704 5.024 4.320 0.000 0.000 0.293 17 A C -0.536 177.077 177.584 0.049 0.000 1.014 17 A CA 0.680 52.797 52.037 0.134 0.000 0.566 17 A CB 0.513 19.615 19.000 0.169 0.000 1.483 17 A HN 1.426 nan 8.150 nan 0.000 0.603 18 R N -0.752 119.753 120.500 0.008 0.000 2.833 18 R HA 0.533 4.873 4.340 0.000 0.000 0.259 18 R C -2.005 174.256 176.300 -0.065 0.000 1.047 18 R CA -0.701 55.382 56.100 -0.029 0.000 0.916 18 R CB 0.904 31.180 30.300 -0.039 0.000 1.259 18 R HN 1.018 nan 8.270 nan 0.000 0.482 19 M N 2.116 121.687 119.600 -0.048 0.000 2.528 19 M HA 0.514 4.994 4.480 0.000 0.000 0.318 19 M C -1.056 175.207 176.300 -0.060 0.000 1.195 19 M CA -0.068 55.199 55.300 -0.056 0.000 1.000 19 M CB 1.668 34.248 32.600 -0.033 0.000 1.615 19 M HN 0.574 nan 8.290 nan 0.000 0.469 20 Q N 1.362 121.123 119.800 -0.065 0.000 2.545 20 Q HA 0.507 4.847 4.340 0.000 0.000 0.273 20 Q C -1.614 174.355 176.000 -0.052 0.000 0.975 20 Q CA -0.475 55.293 55.803 -0.058 0.000 0.876 20 Q CB 1.697 30.392 28.738 -0.072 0.000 1.472 20 Q HN 0.959 nan 8.270 nan 0.000 0.389 21 A N 1.181 123.978 122.820 -0.039 0.000 2.600 21 A HA 0.302 4.622 4.320 0.000 0.000 0.244 21 A C 1.370 178.931 177.584 -0.038 0.000 1.016 21 A CA 2.033 54.051 52.037 -0.033 0.000 0.778 21 A CB -0.897 18.087 19.000 -0.026 0.000 0.920 21 A HN 1.642 nan 8.150 nan 0.000 0.513 22 G N 2.077 110.857 108.800 -0.033 0.000 2.855 22 G HA2 -0.027 3.933 3.960 0.000 0.000 0.231 22 G HA3 -0.027 3.933 3.960 0.000 0.000 0.231 22 G C 1.131 176.004 174.900 -0.045 0.000 1.242 22 G CA 0.954 46.035 45.100 -0.033 0.000 0.789 22 G HN 2.422 nan 8.290 nan 0.000 0.517 23 G N -0.259 108.502 108.800 -0.064 0.000 2.519 23 G HA2 0.710 4.670 3.960 0.000 0.000 0.307 23 G HA3 0.710 4.670 3.960 0.000 0.000 0.307 23 G C -0.279 174.541 174.900 -0.135 0.000 1.266 23 G CA -0.209 44.834 45.100 -0.096 0.000 0.970 23 G HN 0.970 nan 8.290 nan 0.000 0.481 24 R N 1.172 121.564 120.500 -0.180 0.000 2.204 24 R HA 0.510 4.850 4.340 0.000 0.000 0.341 24 R C -0.532 175.453 176.300 -0.526 0.000 1.035 24 R CA -0.683 55.274 56.100 -0.237 0.000 0.887 24 R CB 1.173 31.387 30.300 -0.144 0.000 1.114 24 R HN 0.348 nan 8.270 nan 0.000 0.473 25 R N 3.491 123.716 120.500 -0.459 0.000 2.393 25 R HA 0.398 4.738 4.340 0.000 0.000 0.310 25 R C -0.737 175.268 176.300 -0.492 0.000 0.968 25 R CA -0.613 55.125 56.100 -0.603 0.000 0.867 25 R CB 0.964 31.091 30.300 -0.288 0.000 1.124 25 R HN 0.491 nan 8.270 nan 0.000 0.450 26 F N -0.528 119.361 119.950 -0.103 0.000 2.618 26 F HA 0.699 5.226 4.527 0.000 0.000 0.332 26 F C 0.433 176.099 175.800 -0.222 0.000 1.061 26 F CA -1.584 56.312 58.000 -0.174 0.000 0.974 26 F CB 0.758 39.610 39.000 -0.248 0.000 1.310 26 F HN 0.194 nan 8.300 nan 0.000 0.491 27 R N -0.595 119.885 120.500 -0.034 0.000 3.151 27 R HA 0.742 5.082 4.340 0.000 0.000 0.231 27 R C -1.900 174.154 176.300 -0.410 0.000 1.511 27 R CA -1.073 54.960 56.100 -0.112 0.000 1.047 27 R CB 1.599 31.890 30.300 -0.015 0.000 1.565 27 R HN 0.640 nan 8.270 nan 0.000 0.513 28 F N -0.616 119.344 119.950 0.017 0.000 2.573 28 F HA 0.424 4.951 4.527 0.000 0.000 0.316 28 F C 0.229 175.992 175.800 -0.062 0.000 1.148 28 F CA -0.655 57.337 58.000 -0.013 0.000 0.940 28 F CB 2.449 41.441 39.000 -0.014 0.000 1.214 28 F HN 0.529 nan 8.300 nan 0.000 0.448 29 G N 1.650 110.565 108.800 0.190 0.000 2.388 29 G HA2 0.747 4.707 3.960 0.000 0.000 0.330 29 G HA3 0.747 4.707 3.960 0.000 0.000 0.330 29 G C -1.607 173.394 174.900 0.168 0.000 1.142 29 G CA -0.756 44.375 45.100 0.052 0.000 0.908 29 G HN 0.878 nan 8.290 nan 0.000 0.473 30 A N 2.166 125.034 122.820 0.080 0.000 2.465 30 A HA 0.638 4.958 4.320 0.000 0.000 0.292 30 A C -1.116 176.664 177.584 0.327 0.000 1.041 30 A CA -0.466 51.688 52.037 0.194 0.000 0.718 30 A CB 1.221 20.267 19.000 0.077 0.000 1.266 30 A HN 0.696 nan 8.150 nan 0.000 0.403 31 L N 2.839 124.270 121.223 0.347 0.000 2.307 31 L HA 0.775 5.115 4.340 0.000 0.000 0.284 31 L C -0.924 176.031 176.870 0.142 0.000 1.023 31 L CA -0.794 54.222 54.840 0.293 0.000 0.810 31 L CB 1.648 43.756 42.059 0.081 0.000 1.231 31 L HN 0.581 nan 8.230 nan 0.000 0.423 32 V N 4.825 124.820 119.914 0.134 0.000 2.971 32 V HA 0.553 4.673 4.120 0.000 0.000 0.309 32 V C -0.688 175.448 176.094 0.069 0.000 1.130 32 V CA -0.518 61.834 62.300 0.087 0.000 0.964 32 V CB 2.778 34.657 31.823 0.094 0.000 1.029 32 V HN 0.476 nan 8.190 nan 0.000 0.427 33 V N 4.172 124.107 119.914 0.036 0.000 2.732 33 V HA 0.971 5.091 4.120 0.000 0.000 0.310 33 V C -0.501 175.593 176.094 -0.001 0.000 1.053 33 V CA -0.507 61.799 62.300 0.009 0.000 0.957 33 V CB 1.601 33.416 31.823 -0.013 0.000 1.018 33 V HN 1.394 nan 8.190 nan 0.000 0.452 34 V N -0.214 119.671 119.914 -0.048 0.000 2.668 34 V HA 1.059 5.179 4.120 0.000 0.000 0.304 34 V C -0.043 175.913 176.094 -0.230 0.000 1.071 34 V CA 0.331 62.581 62.300 -0.082 0.000 0.894 34 V CB 0.882 32.673 31.823 -0.054 0.000 1.008 34 V HN 1.659 nan 8.190 nan 0.000 0.425 35 G N 2.865 111.562 108.800 -0.171 0.000 2.660 35 G HA2 0.635 4.595 3.960 0.000 0.000 0.290 35 G HA3 0.635 4.595 3.960 0.000 0.000 0.290 35 G C -0.608 174.284 174.900 -0.013 0.000 1.432 35 G CA 0.106 45.079 45.100 -0.211 0.000 0.807 35 G HN 0.868 nan 8.290 nan 0.000 0.485 36 D N -1.801 118.629 120.400 0.051 0.000 2.423 36 D HA 0.099 4.739 4.640 0.000 0.000 0.208 36 D C 1.103 177.453 176.300 0.084 0.000 1.068 36 D CA -0.316 53.789 54.000 0.175 0.000 0.860 36 D CB 0.259 41.234 40.800 0.292 0.000 0.992 36 D HN 0.518 nan 8.370 nan 0.000 0.504 37 R N -1.406 119.117 120.500 0.039 0.000 3.739 37 R HA -0.146 4.194 4.340 0.000 0.000 0.338 37 R C -0.146 176.170 176.300 0.026 0.000 1.151 37 R CA 0.666 56.779 56.100 0.022 0.000 0.873 37 R CB -2.298 28.016 30.300 0.024 0.000 1.455 37 R HN 0.118 nan 8.270 nan 0.000 0.502 38 Q N -0.741 119.081 119.800 0.036 0.000 2.110 38 Q HA 0.336 4.676 4.340 0.000 0.000 0.232 38 Q C 0.881 176.896 176.000 0.026 0.000 0.810 38 Q CA 0.802 56.627 55.803 0.036 0.000 1.083 38 Q CB 1.771 30.544 28.738 0.058 0.000 1.193 38 Q HN 0.472 nan 8.270 nan 0.000 0.471 39 G N 0.793 109.598 108.800 0.008 0.000 2.131 39 G HA2 -0.268 3.692 3.960 0.000 0.000 0.223 39 G HA3 -0.268 3.692 3.960 0.000 0.000 0.223 39 G C -0.166 174.725 174.900 -0.014 0.000 0.990 39 G CA -0.354 44.742 45.100 -0.006 0.000 0.671 39 G HN 0.188 nan 8.290 nan 0.000 0.521 40 R N -0.332 120.155 120.500 -0.023 0.000 2.439 40 R HA 0.679 5.019 4.340 0.000 0.000 0.310 40 R C -0.249 175.940 176.300 -0.185 0.000 0.955 40 R CA -0.279 55.777 56.100 -0.072 0.000 0.853 40 R CB 2.585 32.885 30.300 -0.000 0.000 1.171 40 R HN 0.740 nan 8.270 nan 0.000 0.449 41 V N -1.399 118.397 119.914 -0.198 0.000 3.178 41 V HA 0.965 5.085 4.120 0.000 0.000 0.302 41 V C -0.536 175.445 176.094 -0.189 0.000 1.262 41 V CA -0.946 61.222 62.300 -0.221 0.000 1.030 41 V CB 2.194 33.942 31.823 -0.125 0.000 1.074 41 V HN 0.808 nan 8.190 nan 0.000 0.438 42 G N 1.471 110.165 108.800 -0.175 0.000 2.706 42 G HA2 0.674 4.634 3.960 0.000 0.000 0.297 42 G HA3 0.674 4.634 3.960 0.000 0.000 0.297 42 G C -1.910 172.970 174.900 -0.033 0.000 1.403 42 G CA -0.766 44.277 45.100 -0.095 0.000 0.954 42 G HN 0.957 nan 8.290 nan 0.000 0.500 43 L N 0.962 122.196 121.223 0.017 0.000 2.342 43 L HA 0.923 5.263 4.340 0.000 0.000 0.271 43 L C 0.058 177.006 176.870 0.131 0.000 1.008 43 L CA -0.643 54.236 54.840 0.066 0.000 0.818 43 L CB 2.025 44.131 42.059 0.079 0.000 1.296 43 L HN 0.820 nan 8.230 nan 0.000 0.427 44 G N 2.518 111.419 108.800 0.168 0.000 2.766 44 G HA2 0.419 4.379 3.960 0.000 0.000 0.297 44 G HA3 0.419 4.379 3.960 0.000 0.000 0.297 44 G C -2.244 172.819 174.900 0.272 0.000 1.431 44 G CA -0.342 44.893 45.100 0.224 0.000 1.042 44 G HN 0.312 nan 8.290 nan 0.000 0.542 45 F N 2.601 122.563 119.950 0.020 0.000 2.375 45 F HA 0.726 5.253 4.527 0.000 0.000 0.361 45 F C 0.381 176.131 175.800 -0.084 0.000 1.117 45 F CA -1.415 56.575 58.000 -0.017 0.000 1.037 45 F CB 1.559 40.557 39.000 -0.004 0.000 1.192 45 F HN 0.593 nan 8.300 nan 0.000 0.452 46 G N 5.468 114.145 108.800 -0.205 0.000 2.379 46 G HA2 0.601 4.561 3.960 0.000 0.000 0.327 46 G HA3 0.601 4.561 3.960 0.000 0.000 0.327 46 G C -1.660 173.011 174.900 -0.381 0.000 1.145 46 G CA -0.922 44.079 45.100 -0.164 0.000 0.905 46 G HN 0.618 nan 8.290 nan 0.000 0.466 47 K N 0.541 120.766 120.400 -0.293 0.000 2.507 47 K HA 0.812 5.132 4.320 0.000 0.000 0.251 47 K C -0.643 175.934 176.600 -0.039 0.000 0.943 47 K CA -0.776 55.374 56.287 -0.228 0.000 0.794 47 K CB 2.526 34.817 32.500 -0.349 0.000 1.188 47 K HN 0.699 nan 8.250 nan 0.000 0.428 48 A N 2.673 125.522 122.820 0.048 0.000 2.567 48 A HA 0.640 4.960 4.320 0.000 0.000 0.289 48 A C -2.381 175.308 177.584 0.176 0.000 1.177 48 A CA -1.573 50.518 52.037 0.091 0.000 0.694 48 A CB 0.878 19.926 19.000 0.080 0.000 1.292 48 A HN 0.479 nan 8.150 nan 0.000 0.425 49 P HA -0.047 nan 4.420 nan 0.000 0.219 49 P C 0.082 177.610 177.300 0.379 0.000 1.146 49 P CA 1.434 64.665 63.100 0.218 0.000 0.808 49 P CB 0.321 32.103 31.700 0.138 0.000 0.779 50 E N -2.191 118.152 120.200 0.239 0.000 2.336 50 E HA 0.168 4.518 4.350 0.000 0.000 0.267 50 E C 1.287 177.749 176.600 -0.230 0.000 0.906 50 E CA -0.766 55.661 56.400 0.046 0.000 0.781 50 E CB 1.651 31.346 29.700 -0.009 0.000 1.261 50 E HN -0.344 nan 8.360 nan 0.000 0.436 51 V N 1.895 121.392 119.914 -0.696 0.000 2.219 51 V HA -0.222 3.898 4.120 0.000 0.000 0.248 51 V C -1.109 174.852 176.094 -0.221 0.000 1.053 51 V CA 2.071 64.028 62.300 -0.571 0.000 1.009 51 V CB -1.622 29.865 31.823 -0.559 0.000 0.636 51 V HN 0.534 nan 8.190 nan 0.000 0.445 52 P HA -0.201 nan 4.420 nan 0.000 0.203 52 P C 1.999 179.278 177.300 -0.035 0.000 1.087 52 P CA 1.662 64.716 63.100 -0.077 0.000 0.952 52 P CB -0.262 31.401 31.700 -0.063 0.000 0.758 53 L N -1.813 119.401 121.223 -0.016 0.000 2.230 53 L HA -0.312 4.028 4.340 0.000 0.000 0.217 53 L C 2.307 179.199 176.870 0.035 0.000 1.090 53 L CA 1.756 56.608 54.840 0.020 0.000 0.771 53 L CB -1.199 40.880 42.059 0.034 0.000 0.892 53 L HN 0.054 nan 8.230 nan 0.000 0.438 54 A N -0.228 122.601 122.820 0.016 0.000 1.832 54 A HA -0.097 4.223 4.320 0.000 0.000 0.214 54 A C 2.290 179.892 177.584 0.030 0.000 1.204 54 A CA 1.443 53.494 52.037 0.024 0.000 0.606 54 A CB -0.830 18.183 19.000 0.022 0.000 0.849 54 A HN 0.100 nan 8.150 nan 0.000 0.445 55 V N 0.265 120.185 119.914 0.011 0.000 2.217 55 V HA -0.417 3.703 4.120 0.000 0.000 0.248 55 V C 2.757 178.887 176.094 0.061 0.000 1.050 55 V CA 2.646 64.965 62.300 0.031 0.000 1.007 55 V CB -1.084 30.743 31.823 0.006 0.000 0.639 55 V HN 0.776 nan 8.190 nan 0.000 0.452 56 Q N -0.203 119.625 119.800 0.047 0.000 2.156 56 Q HA -0.347 3.993 4.340 0.000 0.000 0.211 56 Q C 2.357 178.420 176.000 0.104 0.000 0.995 56 Q CA 2.594 58.433 55.803 0.060 0.000 0.877 56 Q CB -0.262 28.497 28.738 0.036 0.000 0.920 56 Q HN 0.617 nan 8.270 nan 0.000 0.416 57 K N -0.786 119.683 120.400 0.115 0.000 2.209 57 K HA -0.155 4.165 4.320 0.000 0.000 0.204 57 K C 1.750 178.490 176.600 0.233 0.000 1.048 57 K CA 0.947 57.326 56.287 0.153 0.000 0.940 57 K CB -0.097 32.501 32.500 0.163 0.000 0.729 57 K HN 0.310 nan 8.250 nan 0.000 0.451 58 A N 0.716 123.680 122.820 0.239 0.000 1.840 58 A HA -0.008 4.312 4.320 0.000 0.000 0.214 58 A C 2.381 180.118 177.584 0.255 0.000 1.198 58 A CA 1.557 53.771 52.037 0.295 0.000 0.608 58 A CB -1.356 17.757 19.000 0.188 0.000 0.839 58 A HN 0.474 nan 8.150 nan 0.000 0.443 59 G N -1.458 107.449 108.800 0.179 0.000 2.545 59 G HA2 -0.363 3.597 3.960 0.000 0.000 0.222 59 G HA3 -0.363 3.597 3.960 0.000 0.000 0.222 59 G C 1.561 176.582 174.900 0.202 0.000 1.126 59 G CA 1.346 46.541 45.100 0.157 0.000 0.754 59 G HN 0.673 nan 8.290 nan 0.000 0.583 60 Y N -0.293 120.008 120.300 0.002 0.000 2.114 60 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 60 Y C 2.767 178.616 175.900 -0.084 0.000 1.143 60 Y CA 1.380 59.423 58.100 -0.096 0.000 1.135 60 Y CB -0.100 38.212 38.460 -0.246 0.000 0.980 60 Y HN 0.255 nan 8.280 nan 0.000 0.499 61 Y N 0.306 120.666 120.300 0.100 0.000 2.145 61 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 61 Y C 2.729 178.670 175.900 0.069 0.000 1.145 61 Y CA 1.170 59.264 58.100 -0.011 0.000 1.148 61 Y CB -1.194 37.245 38.460 -0.035 0.000 0.981 61 Y HN 0.264 nan 8.280 nan 0.000 0.507 62 A N 0.945 123.918 122.820 0.255 0.000 1.863 62 A HA -0.320 4.000 4.320 0.000 0.000 0.218 62 A C 2.236 179.887 177.584 0.112 0.000 1.233 62 A CA 2.514 54.642 52.037 0.152 0.000 0.655 62 A CB -0.947 18.123 19.000 0.117 0.000 0.839 62 A HN 0.473 nan 8.150 nan 0.000 0.454 63 R N -1.064 119.520 120.500 0.142 0.000 2.316 63 R HA -0.104 4.236 4.340 0.000 0.000 0.232 63 R C 1.865 178.260 176.300 0.159 0.000 1.137 63 R CA 1.044 57.242 56.100 0.162 0.000 1.012 63 R CB -0.254 30.196 30.300 0.251 0.000 0.859 63 R HN 0.409 nan 8.270 nan 0.000 0.474 64 R N 0.124 120.719 120.500 0.159 0.000 2.210 64 R HA 0.049 4.389 4.340 0.000 0.000 0.203 64 R C 0.292 176.649 176.300 0.095 0.000 1.010 64 R CA 0.324 56.506 56.100 0.137 0.000 1.008 64 R CB -0.326 30.057 30.300 0.138 0.000 0.923 64 R HN 0.066 nan 8.270 nan 0.000 0.469 65 N N 0.758 119.506 118.700 0.081 0.000 2.626 65 N HA 0.188 4.928 4.740 0.000 0.000 0.242 65 N C -1.347 174.169 175.510 0.009 0.000 1.005 65 N CA -0.192 52.882 53.050 0.040 0.000 0.905 65 N CB 0.584 39.093 38.487 0.036 0.000 1.128 65 N HN -0.197 nan 8.380 nan 0.000 0.512 66 M N 2.735 122.336 119.600 0.001 0.000 2.528 66 M HA 0.558 5.038 4.480 0.000 0.000 0.321 66 M C -1.403 174.879 176.300 -0.029 0.000 1.153 66 M CA -1.118 54.164 55.300 -0.030 0.000 0.951 66 M CB 1.893 34.486 32.600 -0.011 0.000 1.705 66 M HN 0.173 nan 8.290 nan 0.000 0.451 67 V N 2.810 122.695 119.914 -0.049 0.000 2.656 67 V HA 0.562 4.682 4.120 0.000 0.000 0.307 67 V C -1.233 174.840 176.094 -0.035 0.000 1.051 67 V CA -0.476 61.802 62.300 -0.038 0.000 0.893 67 V CB 2.125 33.922 31.823 -0.044 0.000 0.999 67 V HN 0.832 nan 8.190 nan 0.000 0.426 68 E N 4.224 124.413 120.200 -0.019 0.000 2.026 68 E HA 0.342 4.692 4.350 0.000 0.000 0.253 68 E C -0.563 176.027 176.600 -0.017 0.000 1.056 68 E CA -0.097 56.297 56.400 -0.011 0.000 0.927 68 E CB 0.747 30.449 29.700 0.003 0.000 1.172 68 E HN 0.534 nan 8.360 nan 0.000 0.445 69 V N 5.540 125.438 119.914 -0.026 0.000 2.425 69 V HA 0.068 4.188 4.120 0.000 0.000 0.276 69 V C -1.889 174.189 176.094 -0.028 0.000 1.017 69 V CA -1.130 61.151 62.300 -0.032 0.000 1.062 69 V CB 0.345 32.145 31.823 -0.039 0.000 0.997 69 V HN 0.524 nan 8.190 nan 0.000 0.476 70 P HA 0.142 nan 4.420 nan 0.000 0.245 70 P C 0.124 177.403 177.300 -0.035 0.000 1.670 70 P CA 0.109 63.192 63.100 -0.028 0.000 1.146 70 P CB -0.031 31.650 31.700 -0.031 0.000 1.954 71 L N 1.565 122.773 121.223 -0.025 0.000 2.482 71 L HA 0.062 4.402 4.340 0.000 0.000 0.273 71 L C 1.164 178.023 176.870 -0.018 0.000 1.228 71 L CA 0.645 55.471 54.840 -0.024 0.000 0.827 71 L CB 0.243 42.293 42.059 -0.015 0.000 1.099 71 L HN 0.282 nan 8.230 nan 0.000 0.494 72 Q N 2.823 122.612 119.800 -0.018 0.000 3.449 72 Q HA 0.138 4.478 4.340 0.000 0.000 0.272 72 Q C -0.786 175.209 176.000 -0.008 0.000 0.787 72 Q CA -0.157 55.639 55.803 -0.011 0.000 0.904 72 Q CB 0.617 29.348 28.738 -0.012 0.000 1.536 72 Q HN 0.765 nan 8.270 nan 0.000 0.387 73 N N 0.045 118.742 118.700 -0.006 0.000 2.929 73 N HA -0.168 4.572 4.740 0.000 0.000 0.249 73 N C 0.443 175.948 175.510 -0.007 0.000 1.095 73 N CA 0.261 53.309 53.050 -0.004 0.000 0.670 73 N CB -0.761 37.725 38.487 -0.002 0.000 0.968 73 N HN 0.813 nan 8.380 nan 0.000 0.564 74 G N -0.351 108.444 108.800 -0.008 0.000 2.168 74 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 74 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 74 G C 0.088 174.979 174.900 -0.015 0.000 0.997 74 G CA 1.219 46.313 45.100 -0.010 0.000 0.708 74 G HN 0.919 nan 8.290 nan 0.000 0.520 75 T N -0.607 113.935 114.554 -0.020 0.000 2.853 75 T HA 0.553 4.903 4.350 0.000 0.000 0.311 75 T C 0.225 174.899 174.700 -0.043 0.000 1.307 75 T CA -0.781 61.302 62.100 -0.027 0.000 1.019 75 T CB 0.831 69.688 68.868 -0.020 0.000 1.264 75 T HN 0.486 nan 8.240 nan 0.000 0.497 76 I N 4.345 124.879 120.570 -0.061 0.000 2.813 76 I HA 0.234 4.404 4.170 0.000 0.000 0.287 76 I C -1.306 174.742 176.117 -0.115 0.000 1.196 76 I CA -2.296 58.939 61.300 -0.108 0.000 1.421 76 I CB 0.132 38.051 38.000 -0.134 0.000 1.365 76 I HN 0.534 nan 8.210 nan 0.000 0.591 77 P HA 0.030 nan 4.420 nan 0.000 0.258 77 P C -0.655 176.612 177.300 -0.055 0.000 1.403 77 P CA 0.566 63.602 63.100 -0.107 0.000 0.826 77 P CB -0.294 31.357 31.700 -0.082 0.000 1.414 78 H N -3.463 115.607 119.070 0.000 0.000 2.942 78 H HA 0.174 4.730 4.556 0.000 0.000 0.219 78 H C -1.592 173.736 175.328 0.001 0.000 1.293 78 H CA -1.054 54.994 56.048 0.001 0.000 1.176 78 H CB -0.996 28.767 29.762 0.001 0.000 1.785 78 H HN -0.209 nan 8.280 nan 0.000 0.370 79 E N 1.053 121.488 120.200 0.391 0.000 2.214 79 E HA 0.638 4.988 4.350 0.000 0.000 0.274 79 E C -0.364 176.427 176.600 0.320 0.000 0.977 79 E CA -0.637 55.911 56.400 0.246 0.000 0.827 79 E CB 1.758 31.526 29.700 0.113 0.000 1.130 79 E HN 0.726 nan 8.360 nan 0.000 0.394 80 I N -2.159 118.515 120.570 0.174 0.000 3.239 80 I HA 0.668 4.838 4.170 0.000 0.000 0.314 80 I C -0.690 175.471 176.117 0.072 0.000 1.126 80 I CA -1.202 60.180 61.300 0.137 0.000 0.973 80 I CB 1.829 39.909 38.000 0.133 0.000 1.252 80 I HN 0.546 nan 8.210 nan 0.000 0.463 81 E N 1.121 121.355 120.200 0.058 0.000 2.317 81 E HA 0.598 4.948 4.350 0.000 0.000 0.270 81 E C -2.066 174.562 176.600 0.047 0.000 0.899 81 E CA -0.450 55.976 56.400 0.044 0.000 0.814 81 E CB 2.165 31.887 29.700 0.035 0.000 1.296 81 E HN 0.554 nan 8.360 nan 0.000 0.404 82 V N 4.389 124.333 119.914 0.050 0.000 2.547 82 V HA 0.222 4.342 4.120 0.000 0.000 0.299 82 V C 0.718 176.863 176.094 0.085 0.000 1.040 82 V CA -0.324 62.015 62.300 0.065 0.000 0.913 82 V CB 1.772 33.631 31.823 0.059 0.000 0.992 82 V HN 0.739 nan 8.190 nan 0.000 0.449 83 E N 2.833 123.095 120.200 0.103 0.000 2.033 83 E HA 0.100 4.450 4.350 0.000 0.000 0.197 83 E C 0.408 177.123 176.600 0.193 0.000 0.955 83 E CA 0.120 56.584 56.400 0.106 0.000 0.855 83 E CB 0.056 29.795 29.700 0.065 0.000 0.841 83 E HN 0.507 nan 8.360 nan 0.000 0.476 84 F N 1.074 121.033 119.950 0.015 0.000 2.166 84 F HA -0.221 4.306 4.527 0.000 0.000 0.274 84 F C 0.547 176.362 175.800 0.025 0.000 1.057 84 F CA 1.238 59.253 58.000 0.024 0.000 1.006 84 F CB -0.756 38.270 39.000 0.044 0.000 1.376 84 F HN 0.479 nan 8.300 nan 0.000 0.773 85 G N 3.331 111.910 108.800 -0.369 0.000 2.584 85 G HA2 0.175 4.135 3.960 0.000 0.000 0.229 85 G HA3 0.175 4.135 3.960 0.000 0.000 0.229 85 G C 0.411 175.255 174.900 -0.094 0.000 1.320 85 G CA 0.151 45.087 45.100 -0.273 0.000 0.891 85 G HN 2.045 nan 8.290 nan 0.000 0.573 86 A N -0.358 122.427 122.820 -0.059 0.000 2.278 86 A HA 0.637 4.957 4.320 0.000 0.000 0.212 86 A C 1.290 178.877 177.584 0.004 0.000 1.213 86 A CA 1.576 53.598 52.037 -0.025 0.000 0.840 86 A CB -0.301 18.683 19.000 -0.026 0.000 0.866 86 A HN 1.528 nan 8.150 nan 0.000 0.489 87 S N 0.090 115.809 115.700 0.032 0.000 2.610 87 S HA 0.549 5.019 4.470 0.000 0.000 0.273 87 S C -0.117 174.528 174.600 0.075 0.000 1.274 87 S CA -0.450 57.789 58.200 0.066 0.000 1.023 87 S CB 1.333 64.610 63.200 0.127 0.000 0.962 87 S HN 0.460 nan 8.310 nan 0.000 0.523 88 K N 1.229 121.664 120.400 0.058 0.000 2.550 88 K HA 0.560 4.880 4.320 0.000 0.000 0.252 88 K C -1.990 174.634 176.600 0.040 0.000 0.943 88 K CA -0.504 55.815 56.287 0.053 0.000 0.806 88 K CB 1.337 33.858 32.500 0.035 0.000 1.289 88 K HN 0.525 nan 8.250 nan 0.000 0.435 89 I N 3.545 124.139 120.570 0.040 0.000 2.689 89 I HA 0.524 4.694 4.170 0.000 0.000 0.299 89 I C -1.611 174.520 176.117 0.024 0.000 1.059 89 I CA -0.721 60.594 61.300 0.025 0.000 1.055 89 I CB 2.198 40.208 38.000 0.018 0.000 1.243 89 I HN 0.329 nan 8.210 nan 0.000 0.425 90 V N 6.822 126.746 119.914 0.017 0.000 2.588 90 V HA 0.565 4.685 4.120 0.000 0.000 0.304 90 V C -0.634 175.468 176.094 0.013 0.000 1.042 90 V CA -0.711 61.601 62.300 0.019 0.000 0.877 90 V CB 1.471 33.305 31.823 0.018 0.000 0.996 90 V HN 0.534 nan 8.190 nan 0.000 0.425 91 L N 3.723 124.956 121.223 0.017 0.000 2.362 91 L HA 0.669 5.009 4.340 0.000 0.000 0.275 91 L C -0.338 176.541 176.870 0.015 0.000 0.998 91 L CA -0.474 54.369 54.840 0.005 0.000 0.820 91 L CB 2.118 44.170 42.059 -0.011 0.000 1.270 91 L HN 0.634 nan 8.230 nan 0.000 0.415 92 K N 5.190 125.595 120.400 0.007 0.000 2.502 92 K HA 0.451 4.771 4.320 0.000 0.000 0.254 92 K C -2.568 174.034 176.600 0.003 0.000 0.947 92 K CA -1.810 54.485 56.287 0.014 0.000 0.834 92 K CB 2.153 34.663 32.500 0.015 0.000 1.112 92 K HN 0.183 nan 8.250 nan 0.000 0.427 93 P HA -0.011 nan 4.420 nan 0.000 0.264 93 P C -1.199 176.101 177.300 0.001 0.000 1.193 93 P CA 0.005 63.102 63.100 -0.005 0.000 0.763 93 P CB 1.149 32.850 31.700 0.002 0.000 0.810 94 A N 3.039 125.857 122.820 -0.004 0.000 2.413 94 A HA 0.725 5.045 4.320 0.000 0.000 0.307 94 A C -0.220 177.363 177.584 -0.002 0.000 1.087 94 A CA -0.729 51.307 52.037 -0.001 0.000 0.750 94 A CB 1.554 20.552 19.000 -0.003 0.000 1.296 94 A HN 0.591 nan 8.150 nan 0.000 0.423 95 A N 1.835 124.656 122.820 0.000 0.000 2.287 95 A HA 0.728 5.048 4.320 0.000 0.000 0.273 95 A C -2.472 175.111 177.584 -0.001 0.000 1.091 95 A CA -1.580 50.458 52.037 0.000 0.000 0.817 95 A CB -0.568 18.433 19.000 0.002 0.000 1.069 95 A HN 0.576 nan 8.150 nan 0.000 0.492 96 P HA 0.120 nan 4.420 nan 0.000 0.265 96 P C 1.158 178.458 177.300 -0.001 0.000 1.167 96 P CA 2.349 65.449 63.100 -0.001 0.000 0.760 96 P CB 0.377 32.076 31.700 -0.000 0.000 0.783 97 G N 1.667 110.467 108.800 -0.001 0.000 3.206 97 G HA2 -0.351 3.609 3.960 0.000 0.000 0.217 97 G HA3 -0.351 3.609 3.960 0.000 0.000 0.217 97 G C 1.434 176.333 174.900 -0.001 0.000 1.350 97 G CA 0.597 45.697 45.100 -0.001 0.000 0.836 97 G HN 0.460 nan 8.290 nan 0.000 0.548 98 T N 1.475 116.028 114.554 -0.001 0.000 2.656 98 T HA 0.135 4.485 4.350 0.000 0.000 0.262 98 T C 2.409 177.108 174.700 -0.003 0.000 1.070 98 T CA 3.505 65.604 62.100 -0.002 0.000 1.160 98 T CB -1.024 67.843 68.868 -0.002 0.000 0.855 98 T HN 2.661 nan 8.240 nan 0.000 0.456 99 G N -0.786 108.012 108.800 -0.003 0.000 2.627 99 G HA2 -0.140 3.820 3.960 0.000 0.000 0.214 99 G HA3 -0.140 3.820 3.960 0.000 0.000 0.214 99 G C -0.578 174.319 174.900 -0.006 0.000 1.331 99 G CA -0.489 44.608 45.100 -0.004 0.000 0.891 99 G HN 0.628 nan 8.290 nan 0.000 0.539 100 V N 1.482 121.392 119.914 -0.006 0.000 2.270 100 V HA 0.365 4.485 4.120 0.000 0.000 0.263 100 V C 0.274 176.363 176.094 -0.008 0.000 1.066 100 V CA -0.579 61.716 62.300 -0.008 0.000 0.857 100 V CB 0.828 32.646 31.823 -0.009 0.000 1.099 100 V HN 0.532 nan 8.190 nan 0.000 0.476 101 I N 5.063 125.628 120.570 -0.007 0.000 2.282 101 I HA 0.702 4.872 4.170 0.000 0.000 0.290 101 I C 0.473 176.586 176.117 -0.007 0.000 1.090 101 I CA 0.116 61.412 61.300 -0.006 0.000 1.231 101 I CB 0.358 38.355 38.000 -0.004 0.000 1.434 101 I HN 0.641 nan 8.210 nan 0.000 0.487 102 A N 4.197 127.012 122.820 -0.008 0.000 2.597 102 A HA 0.736 5.056 4.320 0.000 0.000 0.292 102 A C -0.041 177.536 177.584 -0.011 0.000 1.057 102 A CA -0.393 51.638 52.037 -0.010 0.000 0.674 102 A CB 0.652 19.645 19.000 -0.013 0.000 1.278 102 A HN 0.617 nan 8.150 nan 0.000 0.416 103 G N -0.444 108.348 108.800 -0.013 0.000 2.664 103 G HA2 0.547 4.507 3.960 0.000 0.000 0.242 103 G HA3 0.547 4.507 3.960 0.000 0.000 0.242 103 G C 1.220 176.109 174.900 -0.017 0.000 1.225 103 G CA 0.420 45.511 45.100 -0.014 0.000 0.849 103 G HN 1.996 nan 8.290 nan 0.000 0.581 104 A N 0.489 123.298 122.820 -0.018 0.000 1.986 104 A HA -0.056 4.264 4.320 0.000 0.000 0.220 104 A C 2.422 179.990 177.584 -0.025 0.000 1.171 104 A CA 2.148 54.174 52.037 -0.019 0.000 0.640 104 A CB -0.386 18.604 19.000 -0.017 0.000 0.811 104 A HN 0.526 nan 8.150 nan 0.000 0.451 105 V N -0.215 119.680 119.914 -0.032 0.000 2.300 105 V HA -0.073 4.047 4.120 0.000 0.000 0.241 105 V C -0.102 175.968 176.094 -0.041 0.000 1.034 105 V CA 1.761 64.035 62.300 -0.044 0.000 1.021 105 V CB -1.475 30.312 31.823 -0.060 0.000 0.662 105 V HN 0.307 nan 8.190 nan 0.000 0.458 106 P HA -0.251 nan 4.420 nan 0.000 0.216 106 P C 1.718 179.000 177.300 -0.029 0.000 1.167 106 P CA 2.025 65.106 63.100 -0.032 0.000 0.914 106 P CB -0.162 31.525 31.700 -0.023 0.000 0.793 107 R N 0.043 120.529 120.500 -0.024 0.000 2.148 107 R HA -0.256 4.084 4.340 0.000 0.000 0.230 107 R C 2.148 178.435 176.300 -0.022 0.000 1.120 107 R CA 2.601 58.689 56.100 -0.021 0.000 0.902 107 R CB -1.409 28.881 30.300 -0.017 0.000 0.839 107 R HN 0.059 nan 8.270 nan 0.000 0.431 108 A N 0.940 123.748 122.820 -0.022 0.000 1.929 108 A HA -0.252 4.068 4.320 0.000 0.000 0.221 108 A C 2.328 179.897 177.584 -0.025 0.000 1.211 108 A CA 2.320 54.345 52.037 -0.020 0.000 0.657 108 A CB -0.842 18.146 19.000 -0.020 0.000 0.827 108 A HN 0.555 nan 8.150 nan 0.000 0.462 109 I N -1.078 119.474 120.570 -0.031 0.000 2.353 109 I HA -0.192 3.978 4.170 0.000 0.000 0.248 109 I C 2.339 178.434 176.117 -0.036 0.000 1.119 109 I CA 0.942 62.220 61.300 -0.036 0.000 1.417 109 I CB -0.269 37.706 38.000 -0.042 0.000 1.078 109 I HN 0.292 nan 8.210 nan 0.000 0.421 110 L N 0.195 121.399 121.223 -0.032 0.000 2.109 110 L HA -0.147 4.193 4.340 0.000 0.000 0.207 110 L C 2.503 179.358 176.870 -0.025 0.000 1.086 110 L CA 1.139 55.961 54.840 -0.030 0.000 0.760 110 L CB -0.400 41.642 42.059 -0.027 0.000 0.910 110 L HN 0.231 nan 8.230 nan 0.000 0.437 111 E N 0.292 120.479 120.200 -0.021 0.000 2.051 111 E HA -0.208 4.142 4.350 0.000 0.000 0.192 111 E C 2.259 178.850 176.600 -0.015 0.000 0.991 111 E CA 1.140 57.531 56.400 -0.015 0.000 0.799 111 E CB -0.005 29.689 29.700 -0.011 0.000 0.748 111 E HN 0.444 nan 8.360 nan 0.000 0.449 112 L N 0.086 121.297 121.223 -0.020 0.000 2.291 112 L HA -0.034 4.306 4.340 0.000 0.000 0.214 112 L C 2.431 179.281 176.870 -0.033 0.000 1.120 112 L CA 0.438 55.264 54.840 -0.022 0.000 0.799 112 L CB -0.391 41.649 42.059 -0.031 0.000 0.925 112 L HN 0.133 nan 8.230 nan 0.000 0.446 113 A N 0.374 123.172 122.820 -0.037 0.000 2.131 113 A HA -0.013 4.307 4.320 0.000 0.000 0.220 113 A C 1.769 179.336 177.584 -0.028 0.000 1.158 113 A CA 1.225 53.237 52.037 -0.041 0.000 0.665 113 A CB -0.677 18.299 19.000 -0.040 0.000 0.795 113 A HN 0.581 nan 8.150 nan 0.000 0.460 114 G N -2.129 106.661 108.800 -0.018 0.000 2.165 114 G HA2 -0.094 3.866 3.960 0.000 0.000 0.226 114 G HA3 -0.094 3.866 3.960 0.000 0.000 0.226 114 G C -0.100 174.793 174.900 -0.012 0.000 1.035 114 G CA 0.004 45.099 45.100 -0.008 0.000 0.744 114 G HN 0.863 nan 8.290 nan 0.000 0.501 115 V N -0.036 119.868 119.914 -0.016 0.000 2.472 115 V HA 0.710 4.830 4.120 0.000 0.000 0.290 115 V C 1.193 177.279 176.094 -0.013 0.000 1.037 115 V CA 0.598 62.887 62.300 -0.018 0.000 0.908 115 V CB 1.584 33.392 31.823 -0.024 0.000 0.985 115 V HN 0.395 nan 8.190 nan 0.000 0.454 116 T N 1.584 116.132 114.554 -0.011 0.000 3.042 116 T HA 0.149 4.499 4.350 0.000 0.000 0.245 116 T C -0.006 174.689 174.700 -0.009 0.000 1.029 116 T CA 0.437 62.532 62.100 -0.008 0.000 1.120 116 T CB 0.108 68.973 68.868 -0.006 0.000 0.917 116 T HN 0.706 nan 8.240 nan 0.000 0.467 117 D N 0.894 121.287 120.400 -0.010 0.000 2.620 117 D HA 0.605 5.245 4.640 0.000 0.000 0.252 117 D C -0.763 175.530 176.300 -0.012 0.000 1.207 117 D CA -0.222 53.772 54.000 -0.009 0.000 0.884 117 D CB 1.548 42.344 40.800 -0.007 0.000 1.262 117 D HN 0.397 nan 8.370 nan 0.000 0.552 118 I N 0.265 120.829 120.570 -0.011 0.000 3.181 118 I HA 0.437 4.607 4.170 0.000 0.000 0.311 118 I C -1.121 174.991 176.117 -0.007 0.000 1.287 118 I CA -1.040 60.253 61.300 -0.011 0.000 0.958 118 I CB 2.106 40.096 38.000 -0.016 0.000 1.294 118 I HN -0.009 nan 8.210 nan 0.000 0.467 119 L N 1.492 122.712 121.223 -0.005 0.000 2.365 119 L HA 0.621 4.961 4.340 0.000 0.000 0.273 119 L C 0.230 177.099 176.870 -0.001 0.000 1.000 119 L CA -0.179 54.660 54.840 -0.002 0.000 0.819 119 L CB 2.204 44.264 42.059 0.002 0.000 1.284 119 L HN 0.928 nan 8.230 nan 0.000 0.418 120 T N -1.180 113.373 114.554 -0.002 0.000 3.364 120 T HA 0.309 4.659 4.350 0.000 0.000 0.179 120 T C -0.270 174.431 174.700 0.002 0.000 0.939 120 T CA -0.459 61.641 62.100 -0.001 0.000 1.094 120 T CB 0.243 69.108 68.868 -0.006 0.000 1.532 120 T HN 0.278 nan 8.240 nan 0.000 0.346 121 K N 1.707 122.107 120.400 -0.000 0.000 5.768 121 K HA -0.114 4.206 4.320 0.000 0.000 0.816 121 K C -1.497 175.105 176.600 0.003 0.000 2.295 121 K CA 0.522 56.810 56.287 0.001 0.000 1.687 121 K CB -0.983 31.519 32.500 0.003 0.000 2.715 121 K HN 0.677 nan 8.250 nan 0.000 0.182 122 E N 4.353 124.554 120.200 0.001 0.000 2.156 122 E HA 0.444 4.794 4.350 0.000 0.000 0.279 122 E C -0.261 176.342 176.600 0.005 0.000 0.965 122 E CA -0.848 55.554 56.400 0.003 0.000 0.789 122 E CB 0.952 30.650 29.700 -0.003 0.000 1.098 122 E HN 0.342 nan 8.360 nan 0.000 0.397 123 L N 2.335 123.565 121.223 0.010 0.000 2.362 123 L HA 0.609 4.949 4.340 0.000 0.000 0.275 123 L C 0.659 177.536 176.870 0.011 0.000 0.998 123 L CA -0.542 54.304 54.840 0.010 0.000 0.820 123 L CB 1.536 43.602 42.059 0.011 0.000 1.270 123 L HN 0.889 nan 8.230 nan 0.000 0.415 124 G N 2.279 111.083 108.800 0.006 0.000 2.484 124 G HA2 -0.247 3.713 3.960 0.000 0.000 0.225 124 G HA3 -0.247 3.713 3.960 0.000 0.000 0.225 124 G C -0.144 174.758 174.900 0.003 0.000 1.250 124 G CA -0.203 44.900 45.100 0.005 0.000 0.926 124 G HN 0.920 nan 8.290 nan 0.000 0.581 125 S N 0.375 116.076 115.700 0.002 0.000 2.555 125 S HA 0.350 4.820 4.470 0.000 0.000 0.293 125 S C 1.013 175.614 174.600 0.002 0.000 1.248 125 S CA 0.734 58.933 58.200 -0.002 0.000 1.096 125 S CB 0.843 64.040 63.200 -0.005 0.000 0.881 125 S HN 0.786 nan 8.310 nan 0.000 0.498 126 R N 2.141 122.638 120.500 -0.006 0.000 2.426 126 R HA 0.135 4.475 4.340 0.000 0.000 0.263 126 R C 0.629 176.915 176.300 -0.023 0.000 0.961 126 R CA -0.110 55.983 56.100 -0.011 0.000 1.086 126 R CB -0.299 29.994 30.300 -0.012 0.000 1.186 126 R HN 0.828 nan 8.270 nan 0.000 0.537 127 N N 3.345 122.030 118.700 -0.024 0.000 2.381 127 N HA -0.045 4.695 4.740 0.000 0.000 0.288 127 N C -1.470 173.996 175.510 -0.073 0.000 1.346 127 N CA -0.959 52.064 53.050 -0.044 0.000 0.970 127 N CB 0.781 39.245 38.487 -0.039 0.000 1.351 127 N HN -0.013 nan 8.380 nan 0.000 0.488 128 P HA -0.303 nan 4.420 nan 0.000 0.218 128 P C 1.593 178.759 177.300 -0.222 0.000 1.132 128 P CA 1.573 64.595 63.100 -0.131 0.000 0.968 128 P CB 0.058 31.685 31.700 -0.122 0.000 0.783 129 I N -0.586 119.794 120.570 -0.316 0.000 2.147 129 I HA -0.342 3.828 4.170 0.000 0.000 0.245 129 I C 2.353 178.186 176.117 -0.472 0.000 1.059 129 I CA 2.100 63.071 61.300 -0.549 0.000 1.320 129 I CB -0.846 36.806 38.000 -0.581 0.000 1.021 129 I HN 0.034 nan 8.210 nan 0.000 0.415 130 N N 0.466 119.082 118.700 -0.140 0.000 2.135 130 N HA -0.087 4.653 4.740 0.000 0.000 0.186 130 N C 1.769 177.343 175.510 0.106 0.000 1.027 130 N CA 1.047 54.194 53.050 0.161 0.000 0.849 130 N CB -0.342 38.268 38.487 0.205 0.000 1.002 130 N HN 0.149 nan 8.380 nan 0.000 0.425 131 I N 1.759 122.334 120.570 0.008 0.000 2.151 131 I HA -0.267 3.903 4.170 0.000 0.000 0.243 131 I C 2.117 178.194 176.117 -0.067 0.000 1.080 131 I CA 0.869 62.167 61.300 -0.004 0.000 1.339 131 I CB -0.922 37.062 38.000 -0.027 0.000 1.039 131 I HN 0.098 nan 8.210 nan 0.000 0.409 132 A N -0.272 122.457 122.820 -0.151 0.000 1.852 132 A HA -0.326 3.994 4.320 0.000 0.000 0.217 132 A C 2.418 179.905 177.584 -0.161 0.000 1.215 132 A CA 2.342 54.266 52.037 -0.188 0.000 0.641 132 A CB -1.630 17.183 19.000 -0.312 0.000 0.838 132 A HN 0.532 nan 8.150 nan 0.000 0.450 133 Y N -0.357 119.761 120.300 -0.304 0.000 2.181 133 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 133 Y C 2.970 178.508 175.900 -0.604 0.000 1.179 133 Y CA 0.528 58.270 58.100 -0.595 0.000 1.179 133 Y CB -0.332 37.422 38.460 -1.176 0.000 0.973 133 Y HN 0.442 nan 8.280 nan 0.000 0.519 134 A N -0.082 122.605 122.820 -0.223 0.000 1.858 134 A HA -0.222 4.098 4.320 0.000 0.000 0.216 134 A C 2.226 179.775 177.584 -0.058 0.000 1.190 134 A CA 2.281 54.277 52.037 -0.068 0.000 0.617 134 A CB -1.336 17.714 19.000 0.083 0.000 0.827 134 A HN 0.374 nan 8.150 nan 0.000 0.443 135 T N 0.001 114.524 114.554 -0.051 0.000 2.597 135 T HA -0.226 4.124 4.350 0.000 0.000 0.267 135 T C 2.025 176.695 174.700 -0.051 0.000 1.053 135 T CA 1.950 64.024 62.100 -0.042 0.000 1.165 135 T CB -0.328 68.513 68.868 -0.045 0.000 0.863 135 T HN 0.299 nan 8.240 nan 0.000 0.427 136 M N 0.888 120.449 119.600 -0.064 0.000 2.110 136 M HA -0.125 4.355 4.480 0.000 0.000 0.257 136 M C 2.362 178.621 176.300 -0.068 0.000 1.071 136 M CA 1.632 56.895 55.300 -0.062 0.000 1.096 136 M CB -1.302 31.265 32.600 -0.056 0.000 1.300 136 M HN 0.196 nan 8.290 nan 0.000 0.411 137 E N 0.203 120.344 120.200 -0.098 0.000 2.086 137 E HA -0.195 4.155 4.350 0.000 0.000 0.205 137 E C 1.959 178.542 176.600 -0.028 0.000 1.027 137 E CA 1.883 58.239 56.400 -0.072 0.000 0.830 137 E CB -0.414 29.240 29.700 -0.077 0.000 0.751 137 E HN 0.470 nan 8.360 nan 0.000 0.456 138 A N 1.210 124.019 122.820 -0.019 0.000 1.852 138 A HA -0.250 4.070 4.320 0.000 0.000 0.217 138 A C 2.558 180.135 177.584 -0.011 0.000 1.215 138 A CA 2.261 54.298 52.037 -0.000 0.000 0.641 138 A CB -1.213 17.786 19.000 -0.002 0.000 0.838 138 A HN 0.310 nan 8.150 nan 0.000 0.450 139 L N -1.094 120.111 121.223 -0.029 0.000 1.976 139 L HA -0.320 4.020 4.340 0.000 0.000 0.223 139 L C 2.742 179.595 176.870 -0.028 0.000 1.081 139 L CA 2.310 57.126 54.840 -0.039 0.000 0.784 139 L CB -0.724 41.308 42.059 -0.044 0.000 0.896 139 L HN 0.552 nan 8.230 nan 0.000 0.438 140 R N 0.043 120.526 120.500 -0.027 0.000 2.294 140 R HA -0.256 4.084 4.340 0.000 0.000 0.250 140 R C 2.051 178.350 176.300 -0.002 0.000 1.181 140 R CA 1.741 57.829 56.100 -0.019 0.000 1.016 140 R CB -0.114 30.170 30.300 -0.027 0.000 0.869 140 R HN 0.496 nan 8.270 nan 0.000 0.476 141 Q N -0.323 119.482 119.800 0.008 0.000 2.319 141 Q HA 0.201 4.541 4.340 0.000 0.000 0.209 141 Q C -0.151 175.887 176.000 0.064 0.000 0.884 141 Q CA -0.290 55.534 55.803 0.035 0.000 0.938 141 Q CB 0.423 29.189 28.738 0.045 0.000 1.098 141 Q HN 0.297 nan 8.270 nan 0.000 0.517 142 L N 2.073 123.314 121.223 0.029 0.000 2.506 142 L HA 0.062 4.402 4.340 0.000 0.000 0.281 142 L C 0.216 177.128 176.870 0.070 0.000 1.228 142 L CA 0.407 55.257 54.840 0.017 0.000 0.850 142 L CB 0.122 42.120 42.059 -0.101 0.000 1.110 142 L HN 0.093 nan 8.230 nan 0.000 0.496 143 R N 1.206 121.800 120.500 0.157 0.000 2.808 143 R HA 0.663 5.003 4.340 0.000 0.000 0.272 143 R C -0.918 175.457 176.300 0.125 0.000 0.995 143 R CA -0.777 55.394 56.100 0.119 0.000 0.917 143 R CB 2.102 32.470 30.300 0.113 0.000 1.217 143 R HN 0.532 nan 8.270 nan 0.000 0.471 144 T N 0.481 115.080 114.554 0.075 0.000 2.916 144 T HA 0.327 4.677 4.350 0.000 0.000 0.292 144 T C 1.079 175.808 174.700 0.049 0.000 1.055 144 T CA -0.881 61.258 62.100 0.064 0.000 1.009 144 T CB 2.453 71.342 68.868 0.035 0.000 1.118 144 T HN 0.319 nan 8.240 nan 0.000 0.497 145 K N 0.792 121.217 120.400 0.043 0.000 2.097 145 K HA -0.276 4.044 4.320 0.000 0.000 0.214 145 K C 2.322 178.935 176.600 0.023 0.000 1.052 145 K CA 1.825 58.129 56.287 0.029 0.000 0.932 145 K CB -0.504 32.010 32.500 0.024 0.000 0.716 145 K HN 0.653 nan 8.250 nan 0.000 0.455 146 A N 2.552 125.385 122.820 0.022 0.000 1.862 146 A HA -0.308 4.012 4.320 0.000 0.000 0.214 146 A C 1.770 179.365 177.584 0.018 0.000 1.228 146 A CA 2.577 54.625 52.037 0.018 0.000 0.665 146 A CB -1.219 17.791 19.000 0.017 0.000 0.845 146 A HN 0.435 nan 8.150 nan 0.000 0.459 147 D N -0.252 120.160 120.400 0.021 0.000 2.170 147 D HA -0.163 4.477 4.640 0.000 0.000 0.193 147 D C 1.683 177.994 176.300 0.019 0.000 1.004 147 D CA 1.559 55.572 54.000 0.020 0.000 0.860 147 D CB -0.978 39.838 40.800 0.026 0.000 0.931 147 D HN 0.201 nan 8.370 nan 0.000 0.448 148 V N 1.466 121.394 119.914 0.022 0.000 2.255 148 V HA -0.319 3.801 4.120 0.000 0.000 0.247 148 V C 2.562 178.662 176.094 0.010 0.000 1.051 148 V CA 2.413 64.722 62.300 0.015 0.000 1.018 148 V CB -0.929 30.903 31.823 0.015 0.000 0.641 148 V HN 0.445 nan 8.190 nan 0.000 0.445 149 E N 0.897 121.103 120.200 0.011 0.000 2.072 149 E HA -0.284 4.066 4.350 0.000 0.000 0.191 149 E C 2.359 178.963 176.600 0.008 0.000 0.985 149 E CA 1.427 57.832 56.400 0.008 0.000 0.801 149 E CB -0.526 29.179 29.700 0.008 0.000 0.750 149 E HN 0.489 nan 8.360 nan 0.000 0.452 150 R N 0.180 120.686 120.500 0.009 0.000 2.170 150 R HA -0.158 4.182 4.340 0.000 0.000 0.242 150 R C 2.161 178.466 176.300 0.008 0.000 1.145 150 R CA 1.191 57.296 56.100 0.009 0.000 0.984 150 R CB -0.139 30.167 30.300 0.010 0.000 0.869 150 R HN 0.297 nan 8.270 nan 0.000 0.455 151 L N 0.341 121.569 121.223 0.008 0.000 2.102 151 L HA 0.035 4.375 4.340 0.000 0.000 0.202 151 L C 2.053 178.926 176.870 0.005 0.000 1.076 151 L CA 1.654 56.499 54.840 0.007 0.000 0.761 151 L CB -0.302 41.761 42.059 0.008 0.000 0.921 151 L HN -0.015 nan 8.230 nan 0.000 0.444 152 R N -1.076 119.427 120.500 0.004 0.000 2.313 152 R HA -0.016 4.324 4.340 0.000 0.000 0.199 152 R C 1.720 178.022 176.300 0.002 0.000 0.958 152 R CA 0.219 56.320 56.100 0.002 0.000 1.047 152 R CB 0.162 30.462 30.300 0.000 0.000 0.955 152 R HN 0.342 nan 8.270 nan 0.000 0.481 153 K N -0.165 120.237 120.400 0.003 0.000 1.997 153 K HA 0.077 4.397 4.320 0.000 0.000 0.219 153 K C 0.683 177.285 176.600 0.003 0.000 1.023 153 K CA 0.958 57.248 56.287 0.003 0.000 1.003 153 K CB -0.355 32.148 32.500 0.004 0.000 0.842 153 K HN 0.250 nan 8.250 nan 0.000 0.445 154 G N -0.129 108.673 108.800 0.003 0.000 2.795 154 G HA2 0.152 4.112 3.960 0.000 0.000 0.664 154 G HA3 0.152 4.112 3.960 0.000 0.000 0.664 154 G C -0.535 174.366 174.900 0.003 0.000 1.381 154 G CA 0.007 45.109 45.100 0.003 0.000 0.853 154 G HN 0.719 nan 8.290 nan 0.000 0.545 155 E N 0.000 120.202 120.200 0.003 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440