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 3f1g_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 0.000 176.156 176.300 -0.239 0.000 2.045 5 D CA 0.000 53.875 54.000 -0.208 0.000 0.868 5 D CB 0.000 40.566 40.800 -0.389 0.000 0.688 6 F N 1.931 121.894 119.950 0.021 0.000 2.098 6 F HA 0.508 5.035 4.527 -0.000 0.000 0.215 6 F C 1.181 176.992 175.800 0.019 0.000 0.812 6 F CA -0.216 57.796 58.000 0.020 0.000 1.147 6 F CB -0.129 38.885 39.000 0.023 0.000 2.069 6 F HN -0.213 nan 8.300 nan 0.000 0.613 7 E N -0.258 120.104 120.200 0.269 0.000 2.232 7 E HA 0.297 4.647 4.350 -0.000 0.000 0.265 7 E C -1.395 175.282 176.600 0.128 0.000 1.001 7 E CA -0.513 55.973 56.400 0.143 0.000 0.870 7 E CB 1.342 31.102 29.700 0.100 0.000 1.175 7 E HN 0.435 nan 8.360 nan 0.000 0.407 8 E N 1.987 122.240 120.200 0.087 0.000 2.292 8 E HA 0.434 4.784 4.350 -0.000 0.000 0.272 8 E C -1.574 175.057 176.600 0.052 0.000 0.881 8 E CA -0.746 55.698 56.400 0.074 0.000 0.754 8 E CB 1.224 30.969 29.700 0.076 0.000 1.201 8 E HN 0.334 nan 8.360 nan 0.000 0.425 9 K N 4.687 125.114 120.400 0.045 0.000 2.582 9 K HA 0.190 4.510 4.320 -0.000 0.000 0.259 9 K C -0.992 175.630 176.600 0.036 0.000 0.973 9 K CA -0.683 55.626 56.287 0.036 0.000 0.880 9 K CB 0.975 33.494 32.500 0.033 0.000 1.310 9 K HN 0.516 nan 8.250 nan 0.000 0.443 10 M N 5.025 124.644 119.600 0.033 0.000 2.367 10 M HA 0.305 4.785 4.480 -0.000 0.000 0.339 10 M C 0.058 176.379 176.300 0.035 0.000 1.177 10 M CA -0.292 55.028 55.300 0.034 0.000 1.068 10 M CB 0.517 33.132 32.600 0.026 0.000 1.602 10 M HN 0.596 nan 8.290 nan 0.000 0.457 11 I N 2.177 122.773 120.570 0.044 0.000 2.731 11 I HA 0.207 4.377 4.170 -0.000 0.000 0.260 11 I C 0.685 176.825 176.117 0.039 0.000 1.138 11 I CA 0.675 62.000 61.300 0.042 0.000 1.461 11 I CB -0.763 37.268 38.000 0.052 0.000 1.128 11 I HN 0.728 nan 8.210 nan 0.000 0.438 12 L N -0.449 120.802 121.223 0.047 0.000 2.710 12 L HA 0.585 4.925 4.340 -0.000 0.000 0.260 12 L C -1.634 175.257 176.870 0.035 0.000 0.993 12 L CA -0.832 54.032 54.840 0.040 0.000 0.877 12 L CB 2.044 44.130 42.059 0.045 0.000 1.461 12 L HN -0.127 nan 8.230 nan 0.000 0.413 13 I N 2.094 122.684 120.570 0.033 0.000 2.649 13 I HA 0.429 4.599 4.170 -0.000 0.000 0.275 13 I C -0.050 176.092 176.117 0.043 0.000 1.153 13 I CA -0.071 61.255 61.300 0.043 0.000 1.069 13 I CB 1.170 39.208 38.000 0.064 0.000 1.227 13 I HN 0.748 nan 8.210 nan 0.000 0.505 14 R N 3.602 124.110 120.500 0.012 0.000 2.457 14 R HA 0.693 5.033 4.340 -0.000 0.000 0.284 14 R C -0.041 176.161 176.300 -0.163 0.000 1.024 14 R CA -0.837 55.237 56.100 -0.043 0.000 1.025 14 R CB 1.383 31.673 30.300 -0.016 0.000 1.063 14 R HN 0.330 nan 8.270 nan 0.000 0.493 15 R N 2.380 122.700 120.500 -0.301 0.000 2.233 15 R HA 0.112 4.452 4.340 -0.000 0.000 0.334 15 R C -0.397 175.724 176.300 -0.298 0.000 1.037 15 R CA -0.244 55.475 56.100 -0.634 0.000 0.920 15 R CB 0.871 30.659 30.300 -0.853 0.000 1.137 15 R HN 0.968 nan 8.270 nan 0.000 0.492 16 T N 0.808 115.247 114.554 -0.192 0.000 2.729 16 T HA 0.701 5.051 4.350 -0.000 0.000 0.298 16 T C 0.200 174.936 174.700 0.059 0.000 1.013 16 T CA -0.212 61.864 62.100 -0.040 0.000 0.957 16 T CB 1.475 70.339 68.868 -0.007 0.000 1.130 16 T HN 0.609 nan 8.240 nan 0.000 0.526 17 A N 0.451 123.298 122.820 0.045 0.000 2.557 17 A HA 0.867 5.187 4.320 -0.000 0.000 0.292 17 A C -1.154 176.373 177.584 -0.095 0.000 1.139 17 A CA -1.357 50.665 52.037 -0.025 0.000 0.665 17 A CB 1.222 20.237 19.000 0.025 0.000 1.285 17 A HN 1.306 nan 8.150 nan 0.000 0.433 18 R N -0.581 119.804 120.500 -0.190 0.000 2.604 18 R HA 0.633 4.973 4.340 -0.000 0.000 0.261 18 R C -1.291 174.915 176.300 -0.156 0.000 1.080 18 R CA -0.861 55.161 56.100 -0.130 0.000 0.917 18 R CB 0.729 30.974 30.300 -0.092 0.000 1.252 18 R HN 0.497 nan 8.270 nan 0.000 0.456 19 M N 1.905 121.444 119.600 -0.102 0.000 2.247 19 M HA 0.428 4.908 4.480 -0.000 0.000 0.326 19 M C -0.292 175.962 176.300 -0.076 0.000 1.134 19 M CA 0.177 55.423 55.300 -0.091 0.000 1.136 19 M CB 0.961 33.525 32.600 -0.060 0.000 1.454 19 M HN 0.752 nan 8.290 nan 0.000 0.467 20 Q N 0.774 120.533 119.800 -0.069 0.000 2.774 20 Q HA 0.357 4.697 4.340 -0.000 0.000 0.232 20 Q C -1.668 174.306 176.000 -0.043 0.000 0.985 20 Q CA -0.340 55.432 55.803 -0.052 0.000 1.058 20 Q CB 1.385 30.089 28.738 -0.057 0.000 1.789 20 Q HN 0.907 nan 8.270 nan 0.000 0.487 21 A N 1.248 124.050 122.820 -0.030 0.000 2.615 21 A HA 0.321 4.641 4.320 -0.000 0.000 0.240 21 A C 1.332 178.902 177.584 -0.023 0.000 1.003 21 A CA 2.044 54.068 52.037 -0.022 0.000 0.778 21 A CB -0.754 18.237 19.000 -0.016 0.000 0.907 21 A HN 1.896 nan 8.150 nan 0.000 0.507 22 G N 0.936 109.724 108.800 -0.019 0.000 2.179 22 G HA2 0.243 4.203 3.960 -0.000 0.000 0.260 22 G HA3 0.243 4.203 3.960 -0.000 0.000 0.260 22 G C 1.396 176.284 174.900 -0.020 0.000 0.977 22 G CA 0.934 46.025 45.100 -0.015 0.000 0.641 22 G HN 3.042 nan 8.290 nan 0.000 0.533 23 G N -1.054 107.724 108.800 -0.036 0.000 2.344 23 G HA2 0.655 4.615 3.960 -0.000 0.000 0.282 23 G HA3 0.655 4.615 3.960 -0.000 0.000 0.282 23 G C -1.048 173.790 174.900 -0.103 0.000 1.281 23 G CA 0.198 45.268 45.100 -0.050 0.000 0.877 23 G HN 1.334 nan 8.290 nan 0.000 0.494 24 R N -0.228 120.170 120.500 -0.170 0.000 2.538 24 R HA 0.825 5.165 4.340 -0.000 0.000 0.292 24 R C -0.811 175.109 176.300 -0.633 0.000 1.008 24 R CA -1.020 54.869 56.100 -0.352 0.000 0.896 24 R CB 2.227 32.311 30.300 -0.359 0.000 1.187 24 R HN 0.427 nan 8.270 nan 0.000 0.440 25 R N 1.616 121.772 120.500 -0.574 0.000 2.674 25 R HA 0.584 4.924 4.340 -0.000 0.000 0.266 25 R C -0.975 174.884 176.300 -0.735 0.000 1.016 25 R CA -0.413 55.355 56.100 -0.554 0.000 1.062 25 R CB 0.807 31.012 30.300 -0.158 0.000 1.142 25 R HN 0.493 nan 8.270 nan 0.000 0.517 26 F N -0.625 119.346 119.950 0.034 0.000 2.547 26 F HA 0.575 5.102 4.527 -0.000 0.000 0.316 26 F C 0.505 176.350 175.800 0.075 0.000 1.121 26 F CA -1.037 56.955 58.000 -0.013 0.000 0.911 26 F CB 1.433 40.361 39.000 -0.121 0.000 1.179 26 F HN 0.115 nan 8.300 nan 0.000 0.443 27 R N 0.743 121.359 120.500 0.194 0.000 2.527 27 R HA 0.693 5.033 4.340 -0.000 0.000 0.243 27 R C -1.563 174.830 176.300 0.156 0.000 1.206 27 R CA -0.808 55.435 56.100 0.240 0.000 1.134 27 R CB 0.748 31.129 30.300 0.135 0.000 1.347 27 R HN 0.525 nan 8.270 nan 0.000 0.580 28 F N -0.283 119.673 119.950 0.010 0.000 2.828 28 F HA 0.279 4.806 4.527 -0.000 0.000 0.355 28 F C 0.548 176.279 175.800 -0.115 0.000 1.200 28 F CA -0.618 57.363 58.000 -0.032 0.000 1.062 28 F CB 1.652 40.629 39.000 -0.039 0.000 1.351 28 F HN 0.603 nan 8.300 nan 0.000 0.504 29 G N 1.812 110.593 108.800 -0.031 0.000 2.630 29 G HA2 0.450 4.410 3.960 -0.000 0.000 0.236 29 G HA3 0.450 4.410 3.960 -0.000 0.000 0.236 29 G C -0.752 174.003 174.900 -0.242 0.000 1.248 29 G CA 0.147 45.112 45.100 -0.224 0.000 0.844 29 G HN 1.017 nan 8.290 nan 0.000 0.588 30 A N 1.585 124.080 122.820 -0.542 0.000 2.538 30 A HA 0.480 4.800 4.320 -0.000 0.000 0.293 30 A C -0.804 176.604 177.584 -0.293 0.000 1.065 30 A CA -0.485 51.384 52.037 -0.279 0.000 0.936 30 A CB 0.481 19.376 19.000 -0.175 0.000 1.481 30 A HN 0.754 nan 8.150 nan 0.000 0.394 31 L N 3.163 124.368 121.223 -0.029 0.000 2.295 31 L HA 0.792 5.132 4.340 -0.000 0.000 0.285 31 L C -0.990 175.930 176.870 0.084 0.000 1.035 31 L CA -0.699 54.231 54.840 0.151 0.000 0.806 31 L CB 1.579 43.827 42.059 0.314 0.000 1.214 31 L HN 0.487 nan 8.230 nan 0.000 0.426 32 V N 4.794 124.758 119.914 0.083 0.000 2.841 32 V HA 0.495 4.615 4.120 -0.000 0.000 0.310 32 V C -0.340 175.791 176.094 0.062 0.000 1.090 32 V CA -0.669 61.667 62.300 0.061 0.000 0.930 32 V CB 2.331 34.183 31.823 0.049 0.000 1.014 32 V HN 0.433 nan 8.190 nan 0.000 0.425 33 V N 3.646 123.588 119.914 0.046 0.000 2.769 33 V HA 0.757 4.877 4.120 -0.000 0.000 0.312 33 V C -0.540 175.564 176.094 0.017 0.000 1.058 33 V CA -0.608 61.708 62.300 0.027 0.000 0.952 33 V CB 2.188 34.025 31.823 0.023 0.000 1.019 33 V HN 0.613 nan 8.190 nan 0.000 0.445 34 V N 1.378 121.279 119.914 -0.021 0.000 2.851 34 V HA 0.957 5.077 4.120 -0.000 0.000 0.307 34 V C 0.072 176.092 176.094 -0.125 0.000 1.129 34 V CA 0.099 62.377 62.300 -0.035 0.000 0.932 34 V CB 1.990 33.792 31.823 -0.035 0.000 1.024 34 V HN 1.168 nan 8.190 nan 0.000 0.426 35 G N 2.120 110.894 108.800 -0.044 0.000 2.632 35 G HA2 0.510 4.470 3.960 -0.000 0.000 0.292 35 G HA3 0.510 4.470 3.960 -0.000 0.000 0.292 35 G C -0.517 174.465 174.900 0.137 0.000 1.465 35 G CA 0.026 45.098 45.100 -0.047 0.000 0.824 35 G HN 0.667 nan 8.290 nan 0.000 0.509 36 D N -0.715 119.797 120.400 0.187 0.000 2.340 36 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 36 D C 0.962 177.330 176.300 0.114 0.000 1.039 36 D CA -0.503 53.634 54.000 0.228 0.000 0.866 36 D CB -0.033 40.934 40.800 0.277 0.000 0.913 36 D HN 0.587 nan 8.370 nan 0.000 0.523 37 R N -0.416 120.129 120.500 0.076 0.000 3.336 37 R HA -0.221 4.119 4.340 -0.000 0.000 0.260 37 R C 0.060 176.386 176.300 0.043 0.000 1.032 37 R CA 0.906 57.035 56.100 0.048 0.000 0.693 37 R CB -2.373 27.954 30.300 0.045 0.000 1.134 37 R HN 0.458 nan 8.270 nan 0.000 0.433 38 Q N -1.652 118.174 119.800 0.044 0.000 1.992 38 Q HA 0.146 4.486 4.340 -0.000 0.000 0.207 38 Q C 0.620 176.641 176.000 0.036 0.000 0.786 38 Q CA 0.570 56.397 55.803 0.040 0.000 0.943 38 Q CB 0.607 29.375 28.738 0.050 0.000 1.306 38 Q HN 0.522 nan 8.270 nan 0.000 0.376 39 G N 1.071 109.885 108.800 0.024 0.000 2.349 39 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.213 39 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.213 39 G C -0.077 174.825 174.900 0.002 0.000 1.044 39 G CA -0.445 44.663 45.100 0.013 0.000 0.633 39 G HN 0.131 nan 8.290 nan 0.000 0.506 40 R N 0.955 121.462 120.500 0.013 0.000 2.267 40 R HA 0.620 4.960 4.340 -0.000 0.000 0.319 40 R C -0.188 176.050 176.300 -0.105 0.000 1.067 40 R CA 0.149 56.232 56.100 -0.028 0.000 0.936 40 R CB 1.006 31.323 30.300 0.028 0.000 1.006 40 R HN 0.480 nan 8.270 nan 0.000 0.452 41 V N 0.363 120.200 119.914 -0.129 0.000 3.049 41 V HA 0.834 4.954 4.120 -0.000 0.000 0.309 41 V C 0.115 176.117 176.094 -0.154 0.000 1.148 41 V CA -1.143 61.069 62.300 -0.147 0.000 0.990 41 V CB 2.646 34.425 31.823 -0.074 0.000 1.039 41 V HN 0.834 nan 8.190 nan 0.000 0.430 42 G N 1.497 110.205 108.800 -0.154 0.000 2.760 42 G HA2 0.616 4.576 3.960 -0.000 0.000 0.296 42 G HA3 0.616 4.576 3.960 -0.000 0.000 0.296 42 G C -1.936 172.925 174.900 -0.066 0.000 1.427 42 G CA -0.553 44.476 45.100 -0.117 0.000 1.109 42 G HN 0.823 nan 8.290 nan 0.000 0.553 43 L N 1.744 122.946 121.223 -0.035 0.000 2.344 43 L HA 0.972 5.312 4.340 -0.000 0.000 0.272 43 L C 0.347 177.234 176.870 0.028 0.000 1.035 43 L CA -0.494 54.350 54.840 0.006 0.000 0.807 43 L CB 1.981 44.049 42.059 0.015 0.000 1.237 43 L HN 0.789 nan 8.230 nan 0.000 0.442 44 G N 2.376 111.224 108.800 0.079 0.000 2.746 44 G HA2 0.475 4.435 3.960 -0.000 0.000 0.297 44 G HA3 0.475 4.435 3.960 -0.000 0.000 0.297 44 G C -2.258 172.730 174.900 0.148 0.000 1.426 44 G CA -0.358 44.805 45.100 0.106 0.000 0.989 44 G HN 0.451 nan 8.290 nan 0.000 0.520 45 F N 2.512 122.405 119.950 -0.095 0.000 2.610 45 F HA 0.658 5.185 4.527 -0.000 0.000 0.355 45 F C 0.402 176.043 175.800 -0.266 0.000 1.140 45 F CA -0.595 57.349 58.000 -0.092 0.000 1.037 45 F CB 1.493 40.509 39.000 0.028 0.000 1.287 45 F HN 0.679 nan 8.300 nan 0.000 0.457 46 G N 3.957 112.437 108.800 -0.532 0.000 2.412 46 G HA2 0.636 4.596 3.960 -0.000 0.000 0.318 46 G HA3 0.636 4.596 3.960 -0.000 0.000 0.318 46 G C -1.524 173.101 174.900 -0.459 0.000 1.146 46 G CA -0.724 44.089 45.100 -0.478 0.000 0.882 46 G HN 0.491 nan 8.290 nan 0.000 0.501 47 K N -0.562 119.692 120.400 -0.243 0.000 2.498 47 K HA 0.796 5.116 4.320 -0.000 0.000 0.254 47 K C -0.511 176.085 176.600 -0.008 0.000 0.933 47 K CA -0.226 55.989 56.287 -0.121 0.000 0.806 47 K CB 2.546 35.011 32.500 -0.059 0.000 1.301 47 K HN 1.031 nan 8.250 nan 0.000 0.432 48 A N 1.919 124.769 122.820 0.050 0.000 2.550 48 A HA 0.432 4.752 4.320 -0.000 0.000 0.295 48 A C -2.718 174.936 177.584 0.116 0.000 1.001 48 A CA -1.111 50.967 52.037 0.069 0.000 0.660 48 A CB 0.508 19.527 19.000 0.032 0.000 1.308 48 A HN 0.452 nan 8.150 nan 0.000 0.426 49 P HA 0.172 nan 4.420 nan 0.000 0.259 49 P C -0.246 177.016 177.300 -0.065 0.000 1.307 49 P CA 1.255 64.434 63.100 0.131 0.000 0.768 49 P CB 0.144 31.901 31.700 0.095 0.000 1.199 50 E N -1.452 118.629 120.200 -0.198 0.000 2.304 50 E HA 0.177 4.527 4.350 -0.000 0.000 0.277 50 E C 0.752 177.089 176.600 -0.438 0.000 0.898 50 E CA -0.547 55.632 56.400 -0.369 0.000 0.764 50 E CB 1.044 30.637 29.700 -0.178 0.000 1.216 50 E HN -0.324 nan 8.360 nan 0.000 0.419 51 V N 4.422 123.948 119.914 -0.646 0.000 2.233 51 V HA -0.118 4.002 4.120 -0.000 0.000 0.247 51 V C -1.160 174.828 176.094 -0.177 0.000 1.050 51 V CA 1.829 63.893 62.300 -0.393 0.000 1.010 51 V CB -1.613 30.016 31.823 -0.324 0.000 0.637 51 V HN 0.639 nan 8.190 nan 0.000 0.444 52 P HA -0.131 nan 4.420 nan 0.000 0.213 52 P C 2.109 179.374 177.300 -0.060 0.000 1.170 52 P CA 1.436 64.487 63.100 -0.082 0.000 0.898 52 P CB -0.167 31.488 31.700 -0.075 0.000 0.787 53 L N -1.116 120.066 121.223 -0.068 0.000 2.089 53 L HA -0.276 4.063 4.340 -0.000 0.000 0.213 53 L C 2.458 179.318 176.870 -0.017 0.000 1.079 53 L CA 1.825 56.646 54.840 -0.033 0.000 0.758 53 L CB -1.114 40.924 42.059 -0.035 0.000 0.891 53 L HN -0.024 nan 8.230 nan 0.000 0.433 54 A N -0.247 122.544 122.820 -0.048 0.000 1.855 54 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 54 A C 2.274 179.835 177.584 -0.040 0.000 1.191 54 A CA 1.933 53.943 52.037 -0.046 0.000 0.613 54 A CB -0.902 18.070 19.000 -0.047 0.000 0.829 54 A HN 0.278 nan 8.150 nan 0.000 0.442 55 V N -1.139 118.757 119.914 -0.031 0.000 2.343 55 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 55 V C 2.551 178.662 176.094 0.029 0.000 1.051 55 V CA 2.290 64.585 62.300 -0.009 0.000 1.036 55 V CB -1.493 30.327 31.823 -0.006 0.000 0.654 55 V HN 0.704 nan 8.190 nan 0.000 0.451 56 Q N 0.742 120.561 119.800 0.031 0.000 2.045 56 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 56 Q C 2.441 178.516 176.000 0.125 0.000 0.991 56 Q CA 2.356 58.196 55.803 0.061 0.000 0.851 56 Q CB -0.208 28.552 28.738 0.037 0.000 0.911 56 Q HN 0.660 nan 8.270 nan 0.000 0.418 57 K N -0.292 120.189 120.400 0.135 0.000 2.063 57 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 57 K C 2.062 178.868 176.600 0.343 0.000 1.048 57 K CA 1.109 57.557 56.287 0.268 0.000 0.928 57 K CB -0.212 32.412 32.500 0.207 0.000 0.713 57 K HN 0.332 nan 8.250 nan 0.000 0.442 58 A N 0.985 123.880 122.820 0.126 0.000 2.019 58 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 58 A C 2.315 180.013 177.584 0.191 0.000 1.164 58 A CA 1.863 53.954 52.037 0.090 0.000 0.644 58 A CB -0.897 18.097 19.000 -0.010 0.000 0.805 58 A HN 0.448 nan 8.150 nan 0.000 0.449 59 G N -1.453 107.460 108.800 0.188 0.000 2.418 59 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 59 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 59 G C 1.541 176.595 174.900 0.255 0.000 1.158 59 G CA 1.238 46.449 45.100 0.185 0.000 0.771 59 G HN 0.531 nan 8.290 nan 0.000 0.545 60 Y N 1.009 121.394 120.300 0.141 0.000 2.145 60 Y HA -0.124 4.426 4.550 -0.000 0.000 0.286 60 Y C 2.536 178.460 175.900 0.040 0.000 1.145 60 Y CA 0.989 59.125 58.100 0.061 0.000 1.148 60 Y CB -0.817 37.637 38.460 -0.010 0.000 0.981 60 Y HN 0.351 nan 8.280 nan 0.000 0.507 61 Y N -0.235 120.001 120.300 -0.107 0.000 2.224 61 Y HA -0.131 4.419 4.550 -0.000 0.000 0.289 61 Y C 2.710 178.547 175.900 -0.105 0.000 1.146 61 Y CA 1.036 59.017 58.100 -0.199 0.000 1.182 61 Y CB -0.840 37.562 38.460 -0.096 0.000 0.983 61 Y HN 0.194 nan 8.280 nan 0.000 0.524 62 A N 1.036 123.938 122.820 0.137 0.000 1.841 62 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 62 A C 2.174 179.748 177.584 -0.016 0.000 1.199 62 A CA 2.126 54.195 52.037 0.053 0.000 0.621 62 A CB -0.735 18.300 19.000 0.057 0.000 0.835 62 A HN 0.435 nan 8.150 nan 0.000 0.445 63 R N -1.071 119.439 120.500 0.016 0.000 2.193 63 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 63 R C 2.290 178.583 176.300 -0.011 0.000 1.110 63 R CA 1.250 57.350 56.100 -0.000 0.000 0.988 63 R CB -0.265 30.146 30.300 0.184 0.000 0.871 63 R HN 0.537 nan 8.270 nan 0.000 0.458 64 R N 2.057 122.527 120.500 -0.051 0.000 2.107 64 R HA -0.107 4.233 4.340 -0.000 0.000 0.223 64 R C 0.481 176.739 176.300 -0.071 0.000 1.138 64 R CA 1.576 57.618 56.100 -0.096 0.000 0.900 64 R CB -0.840 29.313 30.300 -0.246 0.000 0.814 64 R HN 0.041 nan 8.270 nan 0.000 0.437 65 N N 1.108 119.767 118.700 -0.068 0.000 2.427 65 N HA 0.023 4.763 4.740 -0.000 0.000 0.269 65 N C -0.934 174.535 175.510 -0.069 0.000 1.235 65 N CA 0.447 53.461 53.050 -0.059 0.000 0.934 65 N CB 0.259 38.714 38.487 -0.053 0.000 1.121 65 N HN 0.230 nan 8.380 nan 0.000 0.480 66 M N 2.237 121.796 119.600 -0.067 0.000 2.745 66 M HA 0.548 5.028 4.480 -0.000 0.000 0.290 66 M C -1.101 175.162 176.300 -0.061 0.000 1.262 66 M CA -1.123 54.126 55.300 -0.086 0.000 0.795 66 M CB 1.480 34.018 32.600 -0.103 0.000 1.758 66 M HN 0.237 nan 8.290 nan 0.000 0.461 67 V N 1.743 121.619 119.914 -0.063 0.000 2.809 67 V HA 0.328 4.448 4.120 -0.000 0.000 0.290 67 V C -1.667 174.407 176.094 -0.034 0.000 1.305 67 V CA -0.634 61.642 62.300 -0.039 0.000 0.939 67 V CB 2.132 33.934 31.823 -0.033 0.000 1.081 67 V HN 0.897 nan 8.190 nan 0.000 0.439 68 E N 5.692 125.881 120.200 -0.017 0.000 2.373 68 E HA 0.594 4.944 4.350 -0.000 0.000 0.267 68 E C -0.631 175.964 176.600 -0.008 0.000 1.032 68 E CA -0.428 55.968 56.400 -0.007 0.000 0.889 68 E CB 1.518 31.221 29.700 0.004 0.000 0.984 68 E HN 0.514 nan 8.360 nan 0.000 0.425 69 V N 3.672 123.582 119.914 -0.007 0.000 2.482 69 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 69 V C -2.231 173.858 176.094 -0.008 0.000 1.026 69 V CA -1.896 60.397 62.300 -0.011 0.000 0.856 69 V CB 1.910 33.722 31.823 -0.017 0.000 1.001 69 V HN 0.742 nan 8.190 nan 0.000 0.424 70 P HA 0.161 nan 4.420 nan 0.000 0.263 70 P C -0.659 176.633 177.300 -0.014 0.000 1.345 70 P CA 0.165 63.262 63.100 -0.005 0.000 1.119 70 P CB 0.252 31.953 31.700 0.001 0.000 1.363 71 L N 3.423 124.642 121.223 -0.007 0.000 2.264 71 L HA 0.248 4.588 4.340 -0.000 0.000 0.289 71 L C 0.927 177.795 176.870 -0.003 0.000 1.044 71 L CA -0.404 54.431 54.840 -0.008 0.000 0.807 71 L CB 1.044 43.101 42.059 -0.003 0.000 1.192 71 L HN 0.120 nan 8.230 nan 0.000 0.425 72 Q N 4.258 124.054 119.800 -0.006 0.000 2.810 72 Q HA 0.183 4.523 4.340 -0.000 0.000 0.236 72 Q C 0.089 176.089 176.000 0.000 0.000 1.278 72 Q CA 0.205 56.008 55.803 -0.000 0.000 1.065 72 Q CB -0.066 28.672 28.738 0.000 0.000 1.364 72 Q HN 0.549 nan 8.270 nan 0.000 0.570 73 N N 1.230 119.932 118.700 0.002 0.000 2.815 73 N HA -0.255 4.484 4.740 -0.000 0.000 0.248 73 N C 0.389 175.900 175.510 0.002 0.000 1.110 73 N CA 0.378 53.431 53.050 0.003 0.000 0.699 73 N CB -0.695 37.794 38.487 0.004 0.000 1.040 73 N HN 0.830 nan 8.380 nan 0.000 0.555 74 G N -1.686 107.115 108.800 0.000 0.000 2.195 74 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 74 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 74 G C 0.134 175.030 174.900 -0.005 0.000 0.984 74 G CA 1.008 46.108 45.100 -0.001 0.000 0.633 74 G HN 0.639 nan 8.290 nan 0.000 0.525 75 T N -0.316 114.233 114.554 -0.008 0.000 2.922 75 T HA 0.724 5.074 4.350 -0.000 0.000 0.281 75 T C -0.102 174.581 174.700 -0.027 0.000 1.005 75 T CA -0.450 61.641 62.100 -0.015 0.000 0.982 75 T CB 1.131 69.992 68.868 -0.011 0.000 1.158 75 T HN 0.317 nan 8.240 nan 0.000 0.566 76 I N 2.391 122.936 120.570 -0.043 0.000 2.566 76 I HA 0.417 4.587 4.170 -0.000 0.000 0.303 76 I C -1.543 174.519 176.117 -0.091 0.000 0.983 76 I CA -2.355 58.897 61.300 -0.080 0.000 1.235 76 I CB 1.629 39.566 38.000 -0.105 0.000 1.386 76 I HN 0.494 nan 8.210 nan 0.000 0.494 77 P HA -0.089 nan 4.420 nan 0.000 0.208 77 P C -0.531 176.750 177.300 -0.031 0.000 1.195 77 P CA 1.563 64.625 63.100 -0.064 0.000 0.927 77 P CB -0.041 31.640 31.700 -0.030 0.000 0.778 78 H N -1.543 117.530 119.070 0.005 0.000 2.710 78 H HA 0.504 5.060 4.556 -0.000 0.000 0.361 78 H C -0.386 174.945 175.328 0.005 0.000 1.175 78 H CA -1.057 54.994 56.048 0.004 0.000 1.206 78 H CB 0.856 30.620 29.762 0.003 0.000 1.750 78 H HN 0.004 nan 8.280 nan 0.000 0.553 79 E N 1.798 122.074 120.200 0.126 0.000 2.366 79 E HA 0.455 4.805 4.350 -0.000 0.000 0.266 79 E C 0.130 176.813 176.600 0.139 0.000 1.051 79 E CA -0.654 55.790 56.400 0.073 0.000 0.884 79 E CB 0.918 30.649 29.700 0.053 0.000 1.006 79 E HN 0.654 nan 8.360 nan 0.000 0.417 80 I N -2.700 117.919 120.570 0.081 0.000 2.752 80 I HA 0.541 4.711 4.170 -0.000 0.000 0.295 80 I C -1.176 174.973 176.117 0.053 0.000 1.219 80 I CA -1.188 60.168 61.300 0.094 0.000 1.030 80 I CB 2.449 40.515 38.000 0.109 0.000 1.259 80 I HN 0.369 nan 8.210 nan 0.000 0.423 81 E N 4.544 124.773 120.200 0.049 0.000 2.176 81 E HA 0.654 5.003 4.350 -0.000 0.000 0.267 81 E C -1.374 175.249 176.600 0.038 0.000 0.893 81 E CA -0.949 55.473 56.400 0.038 0.000 0.761 81 E CB 2.977 32.695 29.700 0.030 0.000 1.133 81 E HN 0.454 nan 8.360 nan 0.000 0.409 82 V N 3.384 123.324 119.914 0.043 0.000 2.447 82 V HA 0.150 4.270 4.120 -0.000 0.000 0.292 82 V C -0.600 175.533 176.094 0.064 0.000 1.021 82 V CA -0.859 61.470 62.300 0.047 0.000 0.850 82 V CB 1.524 33.380 31.823 0.054 0.000 1.005 82 V HN 0.653 nan 8.190 nan 0.000 0.426 83 E N 4.712 124.943 120.200 0.053 0.000 2.044 83 E HA 0.263 4.613 4.350 -0.000 0.000 0.282 83 E C -0.771 175.892 176.600 0.105 0.000 1.031 83 E CA -0.327 56.118 56.400 0.074 0.000 0.824 83 E CB 1.367 31.094 29.700 0.044 0.000 1.076 83 E HN 0.639 nan 8.360 nan 0.000 0.395 84 F N 3.521 123.476 119.950 0.009 0.000 2.462 84 F HA 0.190 4.717 4.527 -0.000 0.000 0.354 84 F C 1.493 177.292 175.800 -0.001 0.000 1.192 84 F CA 0.042 58.051 58.000 0.014 0.000 1.173 84 F CB -0.042 38.976 39.000 0.030 0.000 1.402 84 F HN 0.785 nan 8.300 nan 0.000 0.595 85 G N 3.824 112.743 108.800 0.199 0.000 3.517 85 G HA2 -0.529 3.431 3.960 -0.000 0.000 0.372 85 G HA3 -0.529 3.431 3.960 -0.000 0.000 0.372 85 G C 1.366 176.349 174.900 0.139 0.000 1.874 85 G CA 1.128 46.324 45.100 0.159 0.000 2.017 85 G HN 0.938 nan 8.290 nan 0.000 0.877 86 A N 0.280 123.196 122.820 0.160 0.000 1.819 86 A HA 0.394 4.714 4.320 -0.000 0.000 0.215 86 A C 2.111 179.721 177.584 0.043 0.000 1.226 86 A CA 2.885 54.957 52.037 0.059 0.000 0.608 86 A CB -1.036 17.961 19.000 -0.004 0.000 0.877 86 A HN 1.856 nan 8.150 nan 0.000 0.452 87 S N -0.879 114.840 115.700 0.030 0.000 2.681 87 S HA 0.571 5.041 4.470 -0.000 0.000 0.270 87 S C -0.281 174.354 174.600 0.058 0.000 1.209 87 S CA -0.400 57.810 58.200 0.018 0.000 0.988 87 S CB 1.212 64.396 63.200 -0.028 0.000 1.006 87 S HN 0.646 nan 8.310 nan 0.000 0.558 88 K N -0.286 120.138 120.400 0.040 0.000 2.527 88 K HA 0.652 4.972 4.320 -0.000 0.000 0.260 88 K C -2.044 174.576 176.600 0.035 0.000 0.937 88 K CA -0.794 55.522 56.287 0.048 0.000 0.826 88 K CB 1.876 34.397 32.500 0.036 0.000 1.359 88 K HN 0.819 nan 8.250 nan 0.000 0.434 89 I N 3.764 124.359 120.570 0.040 0.000 2.656 89 I HA 0.384 4.553 4.170 -0.000 0.000 0.292 89 I C -1.370 174.764 176.117 0.028 0.000 1.144 89 I CA -0.934 60.384 61.300 0.030 0.000 1.038 89 I CB 2.028 40.047 38.000 0.032 0.000 1.244 89 I HN 0.424 nan 8.210 nan 0.000 0.420 90 V N 7.309 127.235 119.914 0.020 0.000 2.713 90 V HA 0.557 4.677 4.120 -0.000 0.000 0.307 90 V C -0.276 175.826 176.094 0.014 0.000 1.052 90 V CA -0.570 61.741 62.300 0.019 0.000 0.967 90 V CB 1.722 33.554 31.823 0.016 0.000 1.019 90 V HN 0.530 nan 8.190 nan 0.000 0.459 91 L N 3.611 124.841 121.223 0.011 0.000 2.470 91 L HA 0.597 4.937 4.340 -0.000 0.000 0.268 91 L C -0.559 176.310 176.870 -0.002 0.000 0.964 91 L CA -0.454 54.386 54.840 0.000 0.000 0.839 91 L CB 2.128 44.181 42.059 -0.010 0.000 1.276 91 L HN 0.569 nan 8.230 nan 0.000 0.403 92 K N 3.779 124.177 120.400 -0.004 0.000 2.426 92 K HA 0.569 4.889 4.320 -0.000 0.000 0.251 92 K C -2.674 173.921 176.600 -0.008 0.000 0.941 92 K CA -1.722 54.564 56.287 -0.001 0.000 0.808 92 K CB 2.958 35.462 32.500 0.006 0.000 1.265 92 K HN 0.223 nan 8.250 nan 0.000 0.432 93 P HA 0.218 nan 4.420 nan 0.000 0.278 93 P C -1.442 175.857 177.300 -0.001 0.000 1.238 93 P CA -0.330 62.765 63.100 -0.008 0.000 0.794 93 P CB 1.352 33.051 31.700 -0.003 0.000 0.955 94 A N 1.848 124.666 122.820 -0.002 0.000 2.547 94 A HA 0.656 4.976 4.320 -0.000 0.000 0.297 94 A C -0.356 177.228 177.584 0.001 0.000 1.056 94 A CA -0.708 51.329 52.037 0.001 0.000 0.688 94 A CB 1.249 20.249 19.000 0.000 0.000 1.282 94 A HN 0.589 nan 8.150 nan 0.000 0.400 95 A N 2.320 125.141 122.820 0.003 0.000 2.492 95 A HA 0.574 4.894 4.320 -0.000 0.000 0.236 95 A C -2.335 175.250 177.584 0.003 0.000 1.078 95 A CA -0.689 51.350 52.037 0.003 0.000 0.773 95 A CB -0.794 18.208 19.000 0.004 0.000 1.023 95 A HN 0.538 nan 8.150 nan 0.000 0.504 96 P HA 0.235 nan 4.420 nan 0.000 0.266 96 P C 0.976 178.278 177.300 0.003 0.000 1.193 96 P CA 1.947 65.049 63.100 0.003 0.000 0.770 96 P CB 0.490 32.192 31.700 0.003 0.000 0.836 97 G N 1.356 110.158 108.800 0.003 0.000 2.176 97 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 97 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 97 G C 1.096 175.998 174.900 0.003 0.000 0.979 97 G CA 0.583 45.684 45.100 0.003 0.000 0.641 97 G HN 0.488 nan 8.290 nan 0.000 0.530 98 T N 0.256 114.811 114.554 0.003 0.000 2.894 98 T HA 0.432 4.782 4.350 -0.000 0.000 0.258 98 T C 1.721 176.422 174.700 0.002 0.000 1.043 98 T CA 2.094 64.195 62.100 0.002 0.000 1.141 98 T CB -0.317 68.552 68.868 0.002 0.000 0.873 98 T HN 2.209 nan 8.240 nan 0.000 0.449 99 G N 0.600 109.401 108.800 0.002 0.000 2.781 99 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.683 99 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.683 99 G C -0.507 174.394 174.900 0.002 0.000 1.390 99 G CA -0.685 44.417 45.100 0.003 0.000 0.850 99 G HN 0.434 nan 8.290 nan 0.000 0.557 100 V N 1.654 121.569 119.914 0.003 0.000 2.356 100 V HA 0.429 4.549 4.120 -0.000 0.000 0.258 100 V C 1.203 177.299 176.094 0.002 0.000 1.065 100 V CA 0.105 62.406 62.300 0.002 0.000 0.935 100 V CB 0.370 32.195 31.823 0.003 0.000 1.061 100 V HN 0.900 nan 8.190 nan 0.000 0.484 101 I N 2.710 123.281 120.570 0.002 0.000 2.371 101 I HA 0.947 5.117 4.170 -0.000 0.000 0.282 101 I C -0.082 176.036 176.117 0.002 0.000 1.031 101 I CA -0.301 61.000 61.300 0.002 0.000 1.180 101 I CB 1.086 39.087 38.000 0.002 0.000 1.336 101 I HN 0.572 nan 8.210 nan 0.000 0.467 102 A N 3.936 126.758 122.820 0.002 0.000 2.540 102 A HA 0.784 5.104 4.320 -0.000 0.000 0.291 102 A C -0.175 177.410 177.584 0.002 0.000 1.083 102 A CA -0.278 51.760 52.037 0.002 0.000 0.650 102 A CB 0.622 19.624 19.000 0.003 0.000 1.292 102 A HN 0.884 nan 8.150 nan 0.000 0.435 103 G N -0.851 107.950 108.800 0.001 0.000 2.614 103 G HA2 0.548 4.508 3.960 -0.000 0.000 0.239 103 G HA3 0.548 4.508 3.960 -0.000 0.000 0.239 103 G C 1.190 176.091 174.900 0.001 0.000 1.240 103 G CA 0.498 45.597 45.100 -0.001 0.000 0.842 103 G HN 1.960 nan 8.290 nan 0.000 0.584 104 A N 0.776 123.597 122.820 0.001 0.000 1.986 104 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 104 A C 2.482 180.071 177.584 0.007 0.000 1.171 104 A CA 2.050 54.089 52.037 0.004 0.000 0.640 104 A CB -0.455 18.547 19.000 0.004 0.000 0.811 104 A HN 0.538 nan 8.150 nan 0.000 0.451 105 V N 0.947 120.864 119.914 0.005 0.000 2.231 105 V HA -0.123 3.997 4.120 -0.000 0.000 0.240 105 V C -0.125 175.976 176.094 0.012 0.000 1.039 105 V CA 2.141 64.446 62.300 0.009 0.000 0.998 105 V CB -1.588 30.235 31.823 0.001 0.000 0.639 105 V HN 0.420 nan 8.190 nan 0.000 0.451 106 P HA -0.210 nan 4.420 nan 0.000 0.221 106 P C 1.529 178.835 177.300 0.009 0.000 1.145 106 P CA 1.524 64.630 63.100 0.011 0.000 0.795 106 P CB -0.055 31.650 31.700 0.008 0.000 0.775 107 R N 0.636 121.142 120.500 0.008 0.000 2.075 107 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 107 R C 2.416 178.723 176.300 0.011 0.000 1.140 107 R CA 1.973 58.078 56.100 0.008 0.000 0.928 107 R CB -1.145 29.160 30.300 0.008 0.000 0.834 107 R HN 0.029 nan 8.270 nan 0.000 0.429 108 A N 1.617 124.445 122.820 0.014 0.000 1.915 108 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 108 A C 2.107 179.700 177.584 0.015 0.000 1.198 108 A CA 1.929 53.977 52.037 0.017 0.000 0.647 108 A CB -0.772 18.241 19.000 0.022 0.000 0.825 108 A HN 0.390 nan 8.150 nan 0.000 0.456 109 I N 0.008 120.586 120.570 0.014 0.000 2.039 109 I HA -0.273 3.897 4.170 -0.000 0.000 0.233 109 I C 2.585 178.704 176.117 0.004 0.000 1.040 109 I CA 1.640 62.946 61.300 0.009 0.000 1.308 109 I CB -1.668 36.340 38.000 0.013 0.000 1.035 109 I HN 0.334 nan 8.210 nan 0.000 0.392 110 L N -0.034 121.192 121.223 0.004 0.000 2.187 110 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 110 L C 2.506 179.377 176.870 0.003 0.000 1.100 110 L CA 1.304 56.145 54.840 0.000 0.000 0.765 110 L CB -0.647 41.412 42.059 -0.001 0.000 0.904 110 L HN 0.432 nan 8.230 nan 0.000 0.437 111 E N 0.869 121.073 120.200 0.007 0.000 2.028 111 E HA -0.162 4.187 4.350 -0.000 0.000 0.190 111 E C 2.232 178.840 176.600 0.014 0.000 0.984 111 E CA 0.798 57.204 56.400 0.010 0.000 0.800 111 E CB 0.032 29.740 29.700 0.013 0.000 0.758 111 E HN 0.438 nan 8.360 nan 0.000 0.448 112 L N 0.450 121.681 121.223 0.014 0.000 2.622 112 L HA -0.019 4.321 4.340 -0.000 0.000 0.233 112 L C 2.098 178.972 176.870 0.008 0.000 1.156 112 L CA 0.371 55.221 54.840 0.017 0.000 0.866 112 L CB -0.222 41.846 42.059 0.016 0.000 0.980 112 L HN 0.199 nan 8.230 nan 0.000 0.448 113 A N -0.442 122.380 122.820 0.003 0.000 2.132 113 A HA 0.274 4.594 4.320 -0.000 0.000 0.213 113 A C 1.856 179.443 177.584 0.005 0.000 1.154 113 A CA 0.857 52.892 52.037 -0.003 0.000 0.753 113 A CB -0.112 18.884 19.000 -0.008 0.000 0.826 113 A HN 0.475 nan 8.150 nan 0.000 0.469 114 G N -1.508 107.299 108.800 0.011 0.000 2.157 114 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 114 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 114 G C 0.226 175.130 174.900 0.007 0.000 0.979 114 G CA 0.117 45.225 45.100 0.014 0.000 0.650 114 G HN 0.800 nan 8.290 nan 0.000 0.529 115 V N 0.899 120.815 119.914 0.003 0.000 2.881 115 V HA 0.612 4.732 4.120 -0.000 0.000 0.303 115 V C 1.462 177.557 176.094 0.002 0.000 1.070 115 V CA 1.239 63.538 62.300 -0.001 0.000 1.074 115 V CB 1.426 33.245 31.823 -0.006 0.000 1.012 115 V HN 0.934 nan 8.190 nan 0.000 0.482 116 T N -2.579 111.975 114.554 0.000 0.000 3.191 116 T HA 0.232 4.582 4.350 -0.000 0.000 0.285 116 T C -0.232 174.469 174.700 0.001 0.000 0.887 116 T CA -0.216 61.885 62.100 0.002 0.000 0.881 116 T CB 0.308 69.179 68.868 0.004 0.000 1.217 116 T HN 0.584 nan 8.240 nan 0.000 0.591 117 D N 0.929 121.328 120.400 -0.001 0.000 2.763 117 D HA 0.606 5.246 4.640 -0.000 0.000 0.235 117 D C -1.392 174.905 176.300 -0.004 0.000 1.334 117 D CA -0.211 53.788 54.000 -0.002 0.000 0.950 117 D CB 2.396 43.196 40.800 -0.001 0.000 1.433 117 D HN 0.452 nan 8.370 nan 0.000 0.580 118 I N 1.620 122.188 120.570 -0.003 0.000 2.735 118 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 118 I C -1.860 174.256 176.117 -0.003 0.000 1.452 118 I CA -0.501 60.796 61.300 -0.006 0.000 1.061 118 I CB 1.349 39.343 38.000 -0.009 0.000 1.383 118 I HN 0.208 nan 8.210 nan 0.000 0.425 119 L N 6.932 128.154 121.223 -0.002 0.000 2.312 119 L HA 0.765 5.105 4.340 -0.000 0.000 0.281 119 L C -0.022 176.849 176.870 0.001 0.000 1.070 119 L CA -0.217 54.624 54.840 0.001 0.000 0.805 119 L CB 1.673 43.733 42.059 0.002 0.000 1.174 119 L HN 0.720 nan 8.230 nan 0.000 0.434 120 T N -0.007 114.549 114.554 0.002 0.000 2.840 120 T HA 0.607 4.957 4.350 -0.000 0.000 0.317 120 T C -1.066 173.637 174.700 0.004 0.000 1.401 120 T CA -1.020 61.083 62.100 0.004 0.000 1.028 120 T CB 2.405 71.275 68.868 0.003 0.000 1.317 120 T HN 0.611 nan 8.240 nan 0.000 0.495 121 K N 0.181 120.585 120.400 0.006 0.000 2.562 121 K HA 0.433 4.753 4.320 -0.000 0.000 0.267 121 K C -1.516 175.088 176.600 0.006 0.000 0.938 121 K CA -0.575 55.715 56.287 0.005 0.000 0.840 121 K CB 2.144 34.647 32.500 0.005 0.000 1.390 121 K HN 0.760 nan 8.250 nan 0.000 0.428 122 E N 3.322 123.523 120.200 0.003 0.000 2.001 122 E HA 0.189 4.539 4.350 -0.000 0.000 0.279 122 E C -0.736 175.864 176.600 0.001 0.000 1.045 122 E CA -0.516 55.885 56.400 0.001 0.000 0.833 122 E CB 0.666 30.362 29.700 -0.006 0.000 1.077 122 E HN 0.226 nan 8.360 nan 0.000 0.397 123 L N 1.754 122.980 121.223 0.005 0.000 2.448 123 L HA 0.549 4.888 4.340 -0.000 0.000 0.258 123 L C 1.267 178.139 176.870 0.004 0.000 1.104 123 L CA 0.653 55.496 54.840 0.005 0.000 0.800 123 L CB 0.763 42.828 42.059 0.008 0.000 1.241 123 L HN 0.738 nan 8.230 nan 0.000 0.472 124 G N -0.061 108.741 108.800 0.003 0.000 2.528 124 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.262 124 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.262 124 G C 0.243 175.139 174.900 -0.007 0.000 1.200 124 G CA 0.070 45.171 45.100 0.002 0.000 0.951 124 G HN 0.889 nan 8.290 nan 0.000 0.566 125 S N -0.667 115.026 115.700 -0.011 0.000 2.658 125 S HA 0.483 4.953 4.470 -0.000 0.000 0.249 125 S C 1.337 175.917 174.600 -0.034 0.000 1.363 125 S CA 1.429 59.613 58.200 -0.027 0.000 0.964 125 S CB 0.515 63.692 63.200 -0.039 0.000 0.973 125 S HN 0.851 nan 8.310 nan 0.000 0.588 126 R N -0.246 120.225 120.500 -0.049 0.000 2.471 126 R HA 0.189 4.529 4.340 -0.000 0.000 0.326 126 R C -0.576 175.680 176.300 -0.074 0.000 0.875 126 R CA -0.383 55.686 56.100 -0.051 0.000 1.102 126 R CB -0.090 30.189 30.300 -0.035 0.000 1.749 126 R HN 0.603 nan 8.270 nan 0.000 0.487 127 N N 2.825 121.467 118.700 -0.097 0.000 2.236 127 N HA -0.071 4.669 4.740 -0.000 0.000 0.274 127 N C -1.819 173.602 175.510 -0.149 0.000 1.339 127 N CA -0.659 52.315 53.050 -0.126 0.000 0.845 127 N CB 1.060 39.446 38.487 -0.167 0.000 1.091 127 N HN -0.069 nan 8.380 nan 0.000 0.489 128 P HA -0.215 nan 4.420 nan 0.000 0.216 128 P C 1.581 178.785 177.300 -0.161 0.000 1.167 128 P CA 1.454 64.496 63.100 -0.096 0.000 0.914 128 P CB 0.155 31.824 31.700 -0.052 0.000 0.793 129 I N -0.874 119.551 120.570 -0.242 0.000 2.068 129 I HA -0.354 3.816 4.170 -0.000 0.000 0.238 129 I C 2.054 177.773 176.117 -0.664 0.000 1.046 129 I CA 1.888 62.907 61.300 -0.469 0.000 1.306 129 I CB -0.910 36.705 38.000 -0.642 0.000 1.023 129 I HN -0.017 nan 8.210 nan 0.000 0.399 130 N N 0.612 118.922 118.700 -0.650 0.000 2.223 130 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 130 N C 1.766 177.019 175.510 -0.430 0.000 1.016 130 N CA 1.203 53.806 53.050 -0.746 0.000 0.863 130 N CB -0.255 37.879 38.487 -0.587 0.000 0.983 130 N HN 0.307 nan 8.380 nan 0.000 0.429 131 I N 1.137 121.566 120.570 -0.235 0.000 2.252 131 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 131 I C 2.238 178.331 176.117 -0.039 0.000 1.102 131 I CA 0.524 61.765 61.300 -0.097 0.000 1.385 131 I CB -1.361 36.600 38.000 -0.064 0.000 1.064 131 I HN 0.005 nan 8.210 nan 0.000 0.414 132 A N 1.014 123.806 122.820 -0.046 0.000 1.837 132 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 132 A C 2.190 179.872 177.584 0.163 0.000 1.210 132 A CA 1.722 53.798 52.037 0.065 0.000 0.632 132 A CB -1.397 17.667 19.000 0.107 0.000 0.843 132 A HN 0.328 nan 8.150 nan 0.000 0.448 133 Y N -0.053 120.168 120.300 -0.132 0.000 2.132 133 Y HA -0.278 4.272 4.550 -0.000 0.000 0.280 133 Y C 3.022 179.013 175.900 0.153 0.000 1.193 133 Y CA 0.688 58.767 58.100 -0.035 0.000 1.157 133 Y CB -1.412 36.884 38.460 -0.275 0.000 0.966 133 Y HN 0.374 nan 8.280 nan 0.000 0.511 134 A N -0.218 122.763 122.820 0.269 0.000 1.883 134 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 134 A C 2.354 180.040 177.584 0.170 0.000 1.186 134 A CA 2.672 54.885 52.037 0.292 0.000 0.624 134 A CB -1.260 17.849 19.000 0.182 0.000 0.822 134 A HN 0.502 nan 8.150 nan 0.000 0.444 135 T N -0.284 114.335 114.554 0.109 0.000 2.708 135 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 135 T C 1.933 176.668 174.700 0.059 0.000 1.037 135 T CA 1.602 63.742 62.100 0.067 0.000 1.146 135 T CB -0.355 68.540 68.868 0.045 0.000 0.865 135 T HN 0.252 nan 8.240 nan 0.000 0.435 136 M N 1.561 121.201 119.600 0.066 0.000 2.110 136 M HA -0.135 4.345 4.480 -0.000 0.000 0.257 136 M C 2.377 178.699 176.300 0.036 0.000 1.071 136 M CA 1.602 56.924 55.300 0.037 0.000 1.096 136 M CB -1.323 31.290 32.600 0.022 0.000 1.300 136 M HN 0.222 nan 8.290 nan 0.000 0.411 137 E N 0.016 120.255 120.200 0.065 0.000 2.070 137 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 137 E C 2.074 178.696 176.600 0.037 0.000 1.004 137 E CA 1.694 58.122 56.400 0.047 0.000 0.805 137 E CB -0.344 29.394 29.700 0.063 0.000 0.744 137 E HN 0.525 nan 8.360 nan 0.000 0.451 138 A N 1.315 124.164 122.820 0.049 0.000 1.873 138 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 138 A C 2.449 180.044 177.584 0.019 0.000 1.193 138 A CA 1.761 53.820 52.037 0.037 0.000 0.629 138 A CB -0.947 18.075 19.000 0.038 0.000 0.826 138 A HN 0.228 nan 8.150 nan 0.000 0.447 139 L N -1.322 119.905 121.223 0.008 0.000 2.042 139 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 139 L C 2.663 179.532 176.870 -0.001 0.000 1.076 139 L CA 1.706 56.540 54.840 -0.009 0.000 0.749 139 L CB -0.511 41.541 42.059 -0.012 0.000 0.893 139 L HN 0.406 nan 8.230 nan 0.000 0.432 140 R N 0.286 120.790 120.500 0.006 0.000 2.397 140 R HA -0.149 4.191 4.340 -0.000 0.000 0.213 140 R C 1.258 177.568 176.300 0.017 0.000 1.102 140 R CA 0.882 56.985 56.100 0.006 0.000 1.040 140 R CB 0.092 30.393 30.300 0.001 0.000 0.844 140 R HN 0.536 nan 8.270 nan 0.000 0.478 141 Q N -0.712 119.107 119.800 0.031 0.000 2.140 141 Q HA 0.200 4.540 4.340 -0.000 0.000 0.227 141 Q C -0.489 175.580 176.000 0.115 0.000 0.798 141 Q CA -0.329 55.508 55.803 0.057 0.000 0.987 141 Q CB 0.962 29.732 28.738 0.053 0.000 1.161 141 Q HN 0.205 nan 8.270 nan 0.000 0.480 142 L N 2.076 123.344 121.223 0.075 0.000 2.461 142 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 142 L C 0.122 177.093 176.870 0.168 0.000 1.197 142 L CA 0.270 55.150 54.840 0.066 0.000 0.836 142 L CB 0.334 42.334 42.059 -0.098 0.000 1.105 142 L HN -0.005 nan 8.230 nan 0.000 0.477 143 R N 0.955 121.695 120.500 0.401 0.000 2.533 143 R HA 0.314 4.654 4.340 -0.000 0.000 0.288 143 R C -0.468 175.952 176.300 0.201 0.000 1.039 143 R CA -0.685 55.548 56.100 0.222 0.000 0.909 143 R CB 1.715 32.088 30.300 0.123 0.000 1.195 143 R HN 0.720 nan 8.270 nan 0.000 0.438 144 T N -0.997 113.617 114.554 0.101 0.000 2.860 144 T HA 0.037 4.387 4.350 -0.000 0.000 0.299 144 T C 1.410 176.146 174.700 0.060 0.000 1.045 144 T CA -0.408 61.737 62.100 0.075 0.000 1.071 144 T CB 1.143 70.037 68.868 0.043 0.000 0.985 144 T HN 0.527 nan 8.240 nan 0.000 0.537 145 K N 2.038 122.468 120.400 0.050 0.000 2.089 145 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 145 K C 2.271 178.882 176.600 0.019 0.000 1.048 145 K CA 2.272 58.577 56.287 0.030 0.000 0.926 145 K CB -1.275 31.240 32.500 0.026 0.000 0.714 145 K HN 0.792 nan 8.250 nan 0.000 0.448 146 A N 1.090 123.922 122.820 0.020 0.000 1.842 146 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 146 A C 1.912 179.503 177.584 0.012 0.000 1.206 146 A CA 2.389 54.434 52.037 0.014 0.000 0.630 146 A CB -1.354 17.655 19.000 0.015 0.000 0.839 146 A HN 0.537 nan 8.150 nan 0.000 0.447 147 D N -0.483 119.927 120.400 0.017 0.000 2.200 147 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 147 D C 1.851 178.154 176.300 0.005 0.000 1.008 147 D CA 1.727 55.736 54.000 0.014 0.000 0.872 147 D CB -0.505 40.309 40.800 0.024 0.000 0.923 147 D HN 0.253 nan 8.370 nan 0.000 0.447 148 V N 1.270 121.185 119.914 0.001 0.000 2.216 148 V HA -0.285 3.835 4.120 -0.000 0.000 0.242 148 V C 2.372 178.460 176.094 -0.009 0.000 1.042 148 V CA 2.305 64.598 62.300 -0.012 0.000 0.991 148 V CB -1.003 30.808 31.823 -0.019 0.000 0.633 148 V HN 0.390 nan 8.190 nan 0.000 0.449 149 E N 0.860 121.057 120.200 -0.005 0.000 2.209 149 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 149 E C 2.288 178.887 176.600 -0.002 0.000 0.993 149 E CA 1.511 57.908 56.400 -0.004 0.000 0.819 149 E CB -0.416 29.283 29.700 -0.001 0.000 0.745 149 E HN 0.520 nan 8.360 nan 0.000 0.477 150 R N 0.919 121.419 120.500 -0.000 0.000 2.090 150 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 150 R C 2.258 178.557 176.300 -0.002 0.000 1.110 150 R CA 0.915 57.015 56.100 0.000 0.000 0.973 150 R CB -0.042 30.260 30.300 0.003 0.000 0.869 150 R HN 0.280 nan 8.270 nan 0.000 0.440 151 L N -0.478 120.743 121.223 -0.004 0.000 2.127 151 L HA 0.022 4.362 4.340 -0.000 0.000 0.203 151 L C 2.507 179.372 176.870 -0.007 0.000 1.080 151 L CA 0.769 55.606 54.840 -0.006 0.000 0.768 151 L CB -0.296 41.758 42.059 -0.008 0.000 0.924 151 L HN 0.093 nan 8.230 nan 0.000 0.444 152 R N 0.186 120.681 120.500 -0.009 0.000 2.346 152 R HA -0.123 4.217 4.340 -0.000 0.000 0.199 152 R C 1.742 178.038 176.300 -0.007 0.000 1.015 152 R CA 0.447 56.542 56.100 -0.010 0.000 1.058 152 R CB 0.198 30.491 30.300 -0.012 0.000 0.921 152 R HN 0.146 nan 8.270 nan 0.000 0.475 153 K N -0.905 119.492 120.400 -0.005 0.000 2.183 153 K HA 0.107 4.427 4.320 -0.000 0.000 0.218 153 K C 0.816 177.414 176.600 -0.003 0.000 1.025 153 K CA 1.392 57.677 56.287 -0.004 0.000 0.944 153 K CB -0.092 32.406 32.500 -0.002 0.000 0.936 153 K HN 0.021 nan 8.250 nan 0.000 0.460 154 G N 1.987 110.785 108.800 -0.003 0.000 2.198 154 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 154 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 154 G C -0.098 174.801 174.900 -0.002 0.000 1.025 154 G CA 0.765 45.863 45.100 -0.003 0.000 0.769 154 G HN 0.544 nan 8.290 nan 0.000 0.507 155 E N 0.000 120.199 120.200 -0.002 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 155 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440