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 2az3_1_B DATA FIRST_RESID 5 DATA SEQUENCE DERTFVMVKP DGVQRGLIGD IVTRLETKGL KMVGGKFMRI DEELAHEHYA DATA SEQUENCE EHEDKPFFDG LVSFITSGPV FAMVWEGADA TRQVRQLMGA TDAQDAAPGT DATA SEQUENCE IRGDYGNDLG HNLIHGSDHE DEGANEREIA LFFDDDELVD WDRDASAWVY 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 0.000 176.276 176.300 -0.040 0.000 2.045 5 D CA 0.000 53.955 54.000 -0.075 0.000 0.868 5 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 6 E N 0.938 121.121 120.200 -0.028 0.000 2.608 6 E HA 0.058 4.418 4.350 0.018 0.000 0.259 6 E C -0.443 176.171 176.600 0.025 0.000 0.951 6 E CA 0.713 57.115 56.400 0.004 0.000 0.945 6 E CB 0.434 30.138 29.700 0.007 0.000 0.916 6 E HN 0.189 nan 8.360 nan 0.000 0.477 7 R N 2.301 122.827 120.500 0.043 0.000 2.888 7 R HA 0.572 4.922 4.340 0.018 0.000 0.266 7 R C -0.769 175.591 176.300 0.102 0.000 1.020 7 R CA -0.850 55.292 56.100 0.069 0.000 0.963 7 R CB 2.208 32.535 30.300 0.044 0.000 1.197 7 R HN 0.399 nan 8.270 nan 0.000 0.481 8 T N 0.472 115.109 114.554 0.138 0.000 2.933 8 T HA 0.400 4.761 4.350 0.018 0.000 0.305 8 T C -1.674 173.154 174.700 0.214 0.000 1.092 8 T CA -0.656 61.543 62.100 0.165 0.000 1.008 8 T CB 0.816 69.757 68.868 0.122 0.000 1.102 8 T HN 0.380 nan 8.240 nan 0.000 0.469 9 F N 5.628 125.642 119.950 0.106 0.000 2.467 9 F HA 0.645 5.185 4.527 0.022 0.000 0.362 9 F C -0.831 175.030 175.800 0.101 0.000 1.090 9 F CA -0.237 57.827 58.000 0.107 0.000 1.202 9 F CB 0.462 39.536 39.000 0.124 0.000 1.113 9 F HN 0.312 nan 8.300 nan 0.000 0.541 10 V N 8.134 127.628 119.914 -0.699 0.000 2.709 10 V HA 0.494 4.625 4.120 0.018 0.000 0.308 10 V C -0.411 175.220 176.094 -0.772 0.000 1.062 10 V CA -0.869 61.096 62.300 -0.557 0.000 0.901 10 V CB 1.763 33.495 31.823 -0.152 0.000 1.003 10 V HN 0.870 nan 8.190 nan 0.000 0.425 11 M N 4.040 123.306 119.600 -0.558 0.000 2.326 11 M HA 0.767 5.258 4.480 0.018 0.000 0.292 11 M C -1.655 174.587 176.300 -0.096 0.000 1.081 11 M CA -0.570 54.505 55.300 -0.376 0.000 0.919 11 M CB 2.203 34.513 32.600 -0.483 0.000 1.634 11 M HN 0.254 nan 8.290 nan 0.000 0.451 12 V N 4.449 124.367 119.914 0.006 0.000 2.439 12 V HA 0.219 4.350 4.120 0.018 0.000 0.271 12 V C 0.484 176.597 176.094 0.032 0.000 1.040 12 V CA -0.265 62.078 62.300 0.071 0.000 1.002 12 V CB 0.185 32.109 31.823 0.168 0.000 1.000 12 V HN 0.878 nan 8.190 nan 0.000 0.477 13 K N 6.105 126.525 120.400 0.034 0.000 2.187 13 K HA 0.159 4.490 4.320 0.018 0.000 0.247 13 K C -1.487 175.076 176.600 -0.061 0.000 1.019 13 K CA -1.186 55.080 56.287 -0.034 0.000 0.893 13 K CB 0.230 32.778 32.500 0.081 0.000 1.025 13 K HN 0.296 nan 8.250 nan 0.000 0.500 14 P HA -0.207 nan 4.420 nan 0.000 0.218 14 P C 0.478 177.814 177.300 0.060 0.000 1.148 14 P CA 1.335 64.354 63.100 -0.135 0.000 0.822 14 P CB 0.043 31.561 31.700 -0.303 0.000 0.784 15 D N -0.512 120.007 120.400 0.199 0.000 2.117 15 D HA -0.136 4.515 4.640 0.018 0.000 0.197 15 D C 2.229 178.605 176.300 0.126 0.000 0.987 15 D CA 1.880 56.001 54.000 0.201 0.000 0.829 15 D CB -1.624 39.308 40.800 0.221 0.000 0.961 15 D HN 0.153 nan 8.370 nan 0.000 0.460 16 G N 0.715 109.577 108.800 0.103 0.000 2.418 16 G HA2 -0.184 3.787 3.960 0.018 0.000 0.217 16 G HA3 -0.184 3.787 3.960 0.018 0.000 0.217 16 G C 1.898 176.829 174.900 0.052 0.000 1.158 16 G CA 1.471 46.602 45.100 0.052 0.000 0.771 16 G HN 0.320 nan 8.290 nan 0.000 0.545 17 V N 0.467 120.427 119.914 0.076 0.000 2.244 17 V HA -0.189 3.942 4.120 0.018 0.000 0.244 17 V C 2.925 179.076 176.094 0.095 0.000 1.042 17 V CA 1.864 64.231 62.300 0.111 0.000 1.006 17 V CB -0.672 31.229 31.823 0.130 0.000 0.641 17 V HN 0.301 nan 8.190 nan 0.000 0.446 18 Q N 0.182 120.035 119.800 0.089 0.000 2.173 18 Q HA -0.239 4.112 4.340 0.018 0.000 0.208 18 Q C 2.267 178.306 176.000 0.066 0.000 0.989 18 Q CA 1.672 57.525 55.803 0.083 0.000 0.872 18 Q CB -0.366 28.429 28.738 0.095 0.000 0.909 18 Q HN 0.586 nan 8.270 nan 0.000 0.420 19 R N -0.702 119.833 120.500 0.059 0.000 2.313 19 R HA 0.075 4.426 4.340 0.018 0.000 0.199 19 R C 0.857 177.161 176.300 0.007 0.000 0.958 19 R CA 0.486 56.609 56.100 0.039 0.000 1.047 19 R CB 0.157 30.484 30.300 0.044 0.000 0.955 19 R HN 0.372 nan 8.270 nan 0.000 0.481 20 G N 1.253 110.056 108.800 0.005 0.000 2.225 20 G HA2 -0.241 3.730 3.960 0.018 0.000 0.264 20 G HA3 -0.241 3.730 3.960 0.018 0.000 0.264 20 G C 0.275 175.141 174.900 -0.057 0.000 1.060 20 G CA -0.157 44.933 45.100 -0.016 0.000 0.833 20 G HN 0.314 nan 8.290 nan 0.000 0.498 21 L N -0.584 120.589 121.223 -0.083 0.000 2.741 21 L HA 0.362 4.713 4.340 0.018 0.000 0.237 21 L C 2.419 179.218 176.870 -0.118 0.000 1.178 21 L CA -0.351 54.382 54.840 -0.179 0.000 0.973 21 L CB -0.099 41.767 42.059 -0.321 0.000 1.255 21 L HN 0.362 nan 8.230 nan 0.000 0.498 22 I N 0.242 120.780 120.570 -0.053 0.000 2.252 22 I HA -0.146 4.034 4.170 0.018 0.000 0.245 22 I C 2.627 178.731 176.117 -0.022 0.000 1.102 22 I CA 1.469 62.759 61.300 -0.016 0.000 1.385 22 I CB -0.522 37.432 38.000 -0.076 0.000 1.064 22 I HN 0.325 nan 8.210 nan 0.000 0.414 23 G N 0.786 109.555 108.800 -0.052 0.000 2.459 23 G HA2 -0.244 3.727 3.960 0.018 0.000 0.217 23 G HA3 -0.244 3.727 3.960 0.018 0.000 0.217 23 G C 1.303 176.202 174.900 -0.003 0.000 1.183 23 G CA 1.082 46.166 45.100 -0.026 0.000 0.776 23 G HN 0.327 nan 8.290 nan 0.000 0.552 24 D N 0.511 120.888 120.400 -0.037 0.000 2.123 24 D HA -0.095 4.555 4.640 0.018 0.000 0.196 24 D C 2.519 178.812 176.300 -0.011 0.000 0.992 24 D CA 0.776 54.762 54.000 -0.024 0.000 0.833 24 D CB 0.015 40.753 40.800 -0.104 0.000 0.954 24 D HN 0.366 nan 8.370 nan 0.000 0.455 25 I N 0.743 121.289 120.570 -0.039 0.000 2.193 25 I HA -0.217 3.964 4.170 0.018 0.000 0.240 25 I C 2.587 178.700 176.117 -0.007 0.000 1.084 25 I CA 0.517 61.804 61.300 -0.022 0.000 1.365 25 I CB -0.108 37.883 38.000 -0.015 0.000 1.064 25 I HN -0.163 nan 8.210 nan 0.000 0.410 26 V N 0.456 120.425 119.914 0.091 0.000 2.282 26 V HA -0.363 3.768 4.120 0.018 0.000 0.249 26 V C 2.493 178.661 176.094 0.123 0.000 1.057 26 V CA 2.621 65.044 62.300 0.205 0.000 1.032 26 V CB -1.073 30.933 31.823 0.304 0.000 0.645 26 V HN 0.484 nan 8.190 nan 0.000 0.447 27 T N -0.628 113.975 114.554 0.082 0.000 2.720 27 T HA -0.239 4.122 4.350 0.018 0.000 0.268 27 T C 2.068 176.780 174.700 0.019 0.000 1.037 27 T CA 1.778 63.917 62.100 0.065 0.000 1.144 27 T CB -0.276 68.623 68.868 0.052 0.000 0.864 27 T HN 0.399 nan 8.240 nan 0.000 0.444 28 R N 0.493 120.986 120.500 -0.012 0.000 2.105 28 R HA -0.017 4.334 4.340 0.018 0.000 0.239 28 R C 2.315 178.536 176.300 -0.132 0.000 1.135 28 R CA 1.219 57.290 56.100 -0.049 0.000 0.967 28 R CB -0.428 29.853 30.300 -0.031 0.000 0.861 28 R HN 0.412 nan 8.270 nan 0.000 0.442 29 L N -0.606 120.457 121.223 -0.267 0.000 2.202 29 L HA 0.031 4.382 4.340 0.018 0.000 0.205 29 L C 1.935 178.646 176.870 -0.265 0.000 1.083 29 L CA 0.823 55.352 54.840 -0.518 0.000 0.790 29 L CB -0.459 40.839 42.059 -1.269 0.000 0.942 29 L HN 0.127 nan 8.230 nan 0.000 0.452 30 E N 0.412 120.623 120.200 0.018 0.000 2.085 30 E HA -0.194 4.167 4.350 0.018 0.000 0.194 30 E C 2.078 178.749 176.600 0.118 0.000 0.994 30 E CA 1.806 58.348 56.400 0.238 0.000 0.801 30 E CB -0.180 29.684 29.700 0.274 0.000 0.743 30 E HN 0.324 nan 8.360 nan 0.000 0.453 31 T N 0.591 115.177 114.554 0.054 0.000 2.915 31 T HA -0.121 4.240 4.350 0.018 0.000 0.269 31 T C 1.679 176.377 174.700 -0.003 0.000 1.071 31 T CA 1.126 63.241 62.100 0.026 0.000 1.132 31 T CB -0.043 68.833 68.868 0.013 0.000 0.878 31 T HN -0.076 nan 8.240 nan 0.000 0.479 32 K N 0.453 120.838 120.400 -0.025 0.000 2.486 32 K HA 0.137 4.468 4.320 0.018 0.000 0.194 32 K C 1.309 177.887 176.600 -0.037 0.000 1.033 32 K CA 0.825 57.085 56.287 -0.044 0.000 1.004 32 K CB -0.315 32.141 32.500 -0.073 0.000 0.798 32 K HN 0.320 nan 8.250 nan 0.000 0.495 33 G N -0.326 108.480 108.800 0.009 0.000 2.163 33 G HA2 -0.213 3.758 3.960 0.018 0.000 0.213 33 G HA3 -0.213 3.758 3.960 0.018 0.000 0.213 33 G C -0.129 174.838 174.900 0.113 0.000 0.991 33 G CA 0.164 45.274 45.100 0.018 0.000 0.653 33 G HN 0.184 nan 8.290 nan 0.000 0.518 34 L N -0.087 121.244 121.223 0.180 0.000 2.454 34 L HA 0.616 4.967 4.340 0.018 0.000 0.256 34 L C 0.746 177.887 176.870 0.452 0.000 1.136 34 L CA -0.640 54.382 54.840 0.303 0.000 0.804 34 L CB 1.105 43.336 42.059 0.286 0.000 1.181 34 L HN 0.086 nan 8.230 nan 0.000 0.469 35 K N 2.151 122.775 120.400 0.373 0.000 2.358 35 K HA 0.388 4.719 4.320 0.018 0.000 0.260 35 K C -0.926 175.654 176.600 -0.034 0.000 0.956 35 K CA -0.581 55.786 56.287 0.133 0.000 0.834 35 K CB 1.568 33.956 32.500 -0.187 0.000 1.102 35 K HN 0.529 nan 8.250 nan 0.000 0.431 36 M N 5.622 125.053 119.600 -0.281 0.000 2.185 36 M HA 0.071 4.562 4.480 0.018 0.000 0.357 36 M C 0.321 176.566 176.300 -0.091 0.000 1.260 36 M CA -0.029 54.801 55.300 -0.783 0.000 1.124 36 M CB 0.988 33.068 32.600 -0.867 0.000 1.600 36 M HN 0.618 nan 8.290 nan 0.000 0.467 37 V N 1.548 121.326 119.914 -0.227 0.000 3.562 37 V HA 0.594 4.725 4.120 0.018 0.000 0.270 37 V C 0.349 176.309 176.094 -0.224 0.000 1.418 37 V CA 0.442 62.714 62.300 -0.047 0.000 1.033 37 V CB 0.097 31.894 31.823 -0.044 0.000 0.820 37 V HN 0.838 nan 8.190 nan 0.000 0.441 38 G N -0.877 107.661 108.800 -0.436 0.000 2.682 38 G HA2 0.686 4.657 3.960 0.018 0.000 0.300 38 G HA3 0.686 4.657 3.960 0.018 0.000 0.300 38 G C -0.685 173.976 174.900 -0.397 0.000 1.391 38 G CA -0.359 44.391 45.100 -0.583 0.000 0.990 38 G HN 0.936 nan 8.290 nan 0.000 0.501 39 G N 0.409 109.208 108.800 -0.001 0.000 2.659 39 G HA2 0.571 4.542 3.960 0.018 0.000 0.291 39 G HA3 0.571 4.542 3.960 0.018 0.000 0.291 39 G C -1.370 173.675 174.900 0.242 0.000 1.379 39 G CA -0.606 44.522 45.100 0.048 0.000 1.254 39 G HN 0.656 nan 8.290 nan 0.000 0.590 40 K N 2.578 123.045 120.400 0.111 0.000 2.588 40 K HA 0.413 4.744 4.320 0.018 0.000 0.250 40 K C -1.876 174.912 176.600 0.313 0.000 0.972 40 K CA -0.885 55.536 56.287 0.223 0.000 0.821 40 K CB 1.921 34.456 32.500 0.059 0.000 1.249 40 K HN 0.281 nan 8.250 nan 0.000 0.442 41 F N 6.717 126.877 119.950 0.350 0.000 2.445 41 F HA 0.372 4.909 4.527 0.017 0.000 0.359 41 F C -0.150 175.725 175.800 0.126 0.000 1.101 41 F CA 0.248 58.426 58.000 0.297 0.000 1.177 41 F CB 0.502 39.628 39.000 0.210 0.000 1.110 41 F HN 0.576 nan 8.300 nan 0.000 0.522 42 M N 4.773 124.272 119.600 -0.167 0.000 2.773 42 M HA 0.505 4.996 4.480 0.018 0.000 0.270 42 M C -1.583 174.582 176.300 -0.224 0.000 1.238 42 M CA -1.095 54.130 55.300 -0.124 0.000 0.832 42 M CB 2.173 34.732 32.600 -0.067 0.000 1.672 42 M HN 0.421 nan 8.290 nan 0.000 0.480 43 R N 0.985 121.399 120.500 -0.143 0.000 2.460 43 R HA 0.730 5.081 4.340 0.018 0.000 0.303 43 R C -1.645 174.592 176.300 -0.106 0.000 0.968 43 R CA -0.610 55.408 56.100 -0.136 0.000 0.889 43 R CB 1.261 31.500 30.300 -0.102 0.000 1.123 43 R HN 0.873 nan 8.270 nan 0.000 0.455 44 I N 4.893 125.403 120.570 -0.100 0.000 2.379 44 I HA 0.027 4.208 4.170 0.018 0.000 0.290 44 I C 0.177 176.244 176.117 -0.083 0.000 1.063 44 I CA -0.329 60.913 61.300 -0.097 0.000 1.351 44 I CB 0.912 38.869 38.000 -0.073 0.000 1.410 44 I HN 0.694 nan 8.210 nan 0.000 0.505 45 D N 4.574 124.923 120.400 -0.086 0.000 2.377 45 D HA 0.040 4.691 4.640 0.018 0.000 0.245 45 D C 0.622 176.911 176.300 -0.018 0.000 1.196 45 D CA -0.414 53.555 54.000 -0.051 0.000 0.962 45 D CB 0.643 41.410 40.800 -0.053 0.000 1.127 45 D HN 0.484 nan 8.370 nan 0.000 0.471 46 E N -0.667 119.547 120.200 0.023 0.000 2.338 46 E HA -0.143 4.218 4.350 0.018 0.000 0.197 46 E C 1.325 178.036 176.600 0.184 0.000 1.007 46 E CA 0.803 57.272 56.400 0.115 0.000 0.849 46 E CB 0.018 29.793 29.700 0.125 0.000 0.774 46 E HN 0.568 nan 8.360 nan 0.000 0.506 47 E N 0.459 120.689 120.200 0.051 0.000 2.086 47 E HA -0.111 4.250 4.350 0.018 0.000 0.190 47 E C 1.950 178.561 176.600 0.019 0.000 0.975 47 E CA 0.220 56.632 56.400 0.021 0.000 0.813 47 E CB 0.025 29.701 29.700 -0.040 0.000 0.768 47 E HN 0.061 nan 8.360 nan 0.000 0.457 48 L N 1.490 122.678 121.223 -0.059 0.000 2.046 48 L HA -0.077 4.274 4.340 0.018 0.000 0.208 48 L C 2.220 179.034 176.870 -0.092 0.000 1.077 48 L CA 1.900 56.642 54.840 -0.163 0.000 0.747 48 L CB -1.099 40.784 42.059 -0.292 0.000 0.896 48 L HN 0.074 nan 8.230 nan 0.000 0.432 49 A N -1.503 121.319 122.820 0.003 0.000 1.877 49 A HA -0.234 4.097 4.320 0.018 0.000 0.216 49 A C 2.223 179.909 177.584 0.169 0.000 1.186 49 A CA 1.471 53.556 52.037 0.081 0.000 0.620 49 A CB -0.927 18.112 19.000 0.064 0.000 0.822 49 A HN 0.607 nan 8.150 nan 0.000 0.443 50 H N -0.843 118.305 119.070 0.129 0.000 2.352 50 H HA -0.137 4.430 4.556 0.018 0.000 0.299 50 H C 2.094 177.546 175.328 0.207 0.000 1.097 50 H CA 2.006 58.204 56.048 0.250 0.000 1.311 50 H CB 0.063 29.939 29.762 0.190 0.000 1.377 50 H HN 0.669 nan 8.280 nan 0.000 0.504 51 E N -0.668 119.654 120.200 0.204 0.000 2.152 51 E HA -0.146 4.214 4.350 0.018 0.000 0.192 51 E C 2.107 178.737 176.600 0.049 0.000 0.983 51 E CA 0.500 56.950 56.400 0.084 0.000 0.818 51 E CB 0.122 29.820 29.700 -0.004 0.000 0.758 51 E HN 0.427 nan 8.360 nan 0.000 0.467 52 H N -1.123 117.896 119.070 -0.086 0.000 2.357 52 H HA -0.110 4.456 4.556 0.018 0.000 0.301 52 H C 0.693 175.907 175.328 -0.190 0.000 1.082 52 H CA 1.580 57.505 56.048 -0.204 0.000 1.342 52 H CB 0.080 29.624 29.762 -0.363 0.000 1.389 52 H HN 0.148 nan 8.280 nan 0.000 0.511 53 Y N -0.048 120.302 120.300 0.084 0.000 2.524 53 Y HA 0.393 4.953 4.550 0.017 0.000 0.266 53 Y C 2.112 178.091 175.900 0.132 0.000 1.180 53 Y CA 0.173 58.336 58.100 0.104 0.000 1.244 53 Y CB -0.438 38.222 38.460 0.333 0.000 1.125 53 Y HN 0.372 nan 8.280 nan 0.000 0.524 54 A N 1.096 124.013 122.820 0.162 0.000 1.909 54 A HA -0.395 3.935 4.320 0.018 0.000 0.221 54 A C 2.235 179.778 177.584 -0.068 0.000 1.223 54 A CA 2.527 54.596 52.037 0.053 0.000 0.658 54 A CB -0.819 18.189 19.000 0.013 0.000 0.831 54 A HN 0.663 nan 8.150 nan 0.000 0.462 55 E N -1.167 118.950 120.200 -0.138 0.000 2.233 55 E HA -0.275 4.085 4.350 0.018 0.000 0.199 55 E C 0.984 177.478 176.600 -0.178 0.000 1.004 55 E CA 1.697 57.975 56.400 -0.204 0.000 0.819 55 E CB -0.518 29.023 29.700 -0.266 0.000 0.738 55 E HN 0.764 nan 8.360 nan 0.000 0.478 56 H N 0.162 119.279 119.070 0.079 0.000 2.507 56 H HA 0.140 4.707 4.556 0.018 0.000 0.294 56 H C 1.232 176.350 175.328 -0.350 0.000 1.064 56 H CA 0.746 56.795 56.048 0.002 0.000 1.138 56 H CB 0.108 30.041 29.762 0.284 0.000 1.515 56 H HN 0.581 nan 8.280 nan 0.000 0.547 57 E N 1.011 120.899 120.200 -0.520 0.000 2.150 57 E HA -0.136 4.225 4.350 0.018 0.000 0.193 57 E C 0.630 176.798 176.600 -0.720 0.000 0.985 57 E CA 0.988 56.666 56.400 -1.202 0.000 0.814 57 E CB 0.233 29.509 29.700 -0.706 0.000 0.752 57 E HN 0.323 nan 8.360 nan 0.000 0.466 58 D N 0.717 120.893 120.400 -0.373 0.000 2.289 58 D HA -0.028 4.623 4.640 0.018 0.000 0.207 58 D C 0.116 176.280 176.300 -0.227 0.000 0.966 58 D CA 0.339 54.197 54.000 -0.237 0.000 0.868 58 D CB 0.228 40.939 40.800 -0.149 0.000 0.943 58 D HN 0.160 nan 8.370 nan 0.000 0.514 59 K N 1.992 122.202 120.400 -0.318 0.000 2.414 59 K HA 0.037 4.368 4.320 0.018 0.000 0.272 59 K C -1.624 174.746 176.600 -0.384 0.000 0.993 59 K CA -1.000 55.013 56.287 -0.457 0.000 0.964 59 K CB 0.485 32.382 32.500 -1.005 0.000 0.925 59 K HN -0.077 nan 8.250 nan 0.000 0.487 60 P HA -0.154 nan 4.420 nan 0.000 0.223 60 P C 0.851 178.142 177.300 -0.015 0.000 1.144 60 P CA 1.290 64.338 63.100 -0.086 0.000 0.783 60 P CB -0.108 31.586 31.700 -0.009 0.000 0.771 61 F N -3.839 116.140 119.950 0.048 0.000 2.776 61 F HA 0.277 4.816 4.527 0.020 0.000 0.300 61 F C 1.869 177.701 175.800 0.054 0.000 1.116 61 F CA -0.984 57.030 58.000 0.023 0.000 1.375 61 F CB -1.500 37.483 39.000 -0.029 0.000 1.109 61 F HN -0.276 nan 8.300 nan 0.000 0.585 62 F N 2.694 122.534 119.950 -0.183 0.000 2.043 62 F HA -0.256 4.282 4.527 0.018 0.000 0.297 62 F C 2.033 177.835 175.800 0.004 0.000 1.118 62 F CA 2.246 60.205 58.000 -0.068 0.000 1.202 62 F CB -0.672 38.248 39.000 -0.135 0.000 0.965 62 F HN -0.056 nan 8.300 nan 0.000 0.482 63 D N -0.288 120.127 120.400 0.025 0.000 2.218 63 D HA -0.108 4.543 4.640 0.018 0.000 0.204 63 D C 2.388 178.649 176.300 -0.066 0.000 0.976 63 D CA 1.354 55.308 54.000 -0.077 0.000 0.853 63 D CB -0.873 39.957 40.800 0.050 0.000 0.939 63 D HN 0.485 nan 8.370 nan 0.000 0.481 64 G N 0.314 109.121 108.800 0.012 0.000 2.464 64 G HA2 -0.134 3.837 3.960 0.018 0.000 0.217 64 G HA3 -0.134 3.837 3.960 0.018 0.000 0.217 64 G C 1.531 176.462 174.900 0.052 0.000 1.138 64 G CA 0.045 45.175 45.100 0.049 0.000 0.793 64 G HN 0.195 nan 8.290 nan 0.000 0.539 65 L N 1.549 122.768 121.223 -0.008 0.000 2.044 65 L HA 0.037 4.388 4.340 0.018 0.000 0.205 65 L C 2.956 179.751 176.870 -0.124 0.000 1.075 65 L CA 2.035 56.827 54.840 -0.080 0.000 0.747 65 L CB -0.547 41.400 42.059 -0.187 0.000 0.903 65 L HN 0.172 nan 8.230 nan 0.000 0.435 66 V N -3.304 116.447 119.914 -0.272 0.000 2.453 66 V HA -0.131 4.000 4.120 0.018 0.000 0.247 66 V C 2.465 178.507 176.094 -0.085 0.000 1.048 66 V CA 1.781 63.947 62.300 -0.223 0.000 1.049 66 V CB -0.930 30.603 31.823 -0.483 0.000 0.672 66 V HN 0.509 nan 8.190 nan 0.000 0.457 67 S N 0.163 115.832 115.700 -0.051 0.000 2.370 67 S HA -0.213 4.268 4.470 0.018 0.000 0.226 67 S C 1.813 176.463 174.600 0.084 0.000 1.033 67 S CA 2.104 60.318 58.200 0.024 0.000 1.011 67 S CB -0.694 62.535 63.200 0.049 0.000 0.852 67 S HN 0.839 nan 8.310 nan 0.000 0.457 68 F N 1.419 121.349 119.950 -0.034 0.000 2.149 68 F HA 0.221 4.758 4.527 0.016 0.000 0.294 68 F C 1.715 177.489 175.800 -0.043 0.000 1.095 68 F CA 0.726 58.703 58.000 -0.039 0.000 1.276 68 F CB -0.829 38.135 39.000 -0.059 0.000 1.023 68 F HN 0.235 nan 8.300 nan 0.000 0.480 69 I N -0.030 120.338 120.570 -0.337 0.000 2.916 69 I HA -0.160 4.021 4.170 0.018 0.000 0.267 69 I C 1.873 177.836 176.117 -0.257 0.000 1.263 69 I CA 1.421 62.480 61.300 -0.401 0.000 1.471 69 I CB -0.600 37.411 38.000 0.018 0.000 1.089 69 I HN 0.248 nan 8.210 nan 0.000 0.468 70 T N -1.802 112.654 114.554 -0.164 0.000 3.054 70 T HA 0.077 4.438 4.350 0.018 0.000 0.255 70 T C 1.756 176.404 174.700 -0.086 0.000 1.035 70 T CA 0.752 62.793 62.100 -0.100 0.000 0.941 70 T CB -0.063 68.778 68.868 -0.045 0.000 1.026 70 T HN 0.489 nan 8.240 nan 0.000 0.533 71 S N -0.419 115.217 115.700 -0.107 0.000 2.496 71 S HA 0.442 4.923 4.470 0.018 0.000 0.224 71 S C 1.072 175.652 174.600 -0.033 0.000 0.996 71 S CA 0.195 58.379 58.200 -0.027 0.000 0.927 71 S CB 0.346 63.579 63.200 0.056 0.000 0.774 71 S HN 0.510 nan 8.310 nan 0.000 0.524 72 G N 1.033 109.777 108.800 -0.094 0.000 2.548 72 G HA2 0.555 4.526 3.960 0.018 0.000 0.301 72 G HA3 0.555 4.526 3.960 0.018 0.000 0.301 72 G C -3.472 171.341 174.900 -0.145 0.000 1.349 72 G CA -1.180 43.875 45.100 -0.075 0.000 0.792 72 G HN 0.072 nan 8.290 nan 0.000 0.481 73 P HA 0.420 nan 4.420 nan 0.000 0.272 73 P C 0.084 177.164 177.300 -0.366 0.000 1.230 73 P CA -0.077 62.809 63.100 -0.356 0.000 0.788 73 P CB 1.563 32.905 31.700 -0.597 0.000 0.949 74 V N -1.430 118.244 119.914 -0.399 0.000 3.158 74 V HA 0.691 4.822 4.120 0.018 0.000 0.315 74 V C -1.084 174.920 176.094 -0.150 0.000 1.148 74 V CA -0.957 61.209 62.300 -0.223 0.000 1.042 74 V CB 1.940 33.679 31.823 -0.140 0.000 1.101 74 V HN 0.395 nan 8.190 nan 0.000 0.448 75 F N 1.789 121.681 119.950 -0.096 0.000 2.500 75 F HA 0.872 5.410 4.527 0.019 0.000 0.349 75 F C 0.100 175.928 175.800 0.047 0.000 1.127 75 F CA -0.767 57.265 58.000 0.053 0.000 0.998 75 F CB 0.598 39.724 39.000 0.209 0.000 1.237 75 F HN 0.981 nan 8.300 nan 0.000 0.439 76 A N 7.637 130.256 122.820 -0.336 0.000 2.309 76 A HA 0.873 5.204 4.320 0.018 0.000 0.298 76 A C -0.749 176.745 177.584 -0.150 0.000 1.165 76 A CA -0.436 51.465 52.037 -0.227 0.000 0.821 76 A CB 0.649 19.630 19.000 -0.032 0.000 1.102 76 A HN 0.842 nan 8.150 nan 0.000 0.500 77 M N 1.465 121.018 119.600 -0.079 0.000 2.569 77 M HA 0.506 4.997 4.480 0.018 0.000 0.279 77 M C -1.364 174.863 176.300 -0.122 0.000 1.253 77 M CA -0.688 54.538 55.300 -0.124 0.000 0.867 77 M CB 2.493 35.045 32.600 -0.081 0.000 1.727 77 M HN 0.302 nan 8.290 nan 0.000 0.467 78 V N 0.459 120.134 119.914 -0.398 0.000 2.656 78 V HA 0.590 4.720 4.120 0.018 0.000 0.307 78 V C -1.741 174.143 176.094 -0.351 0.000 1.051 78 V CA -0.466 61.676 62.300 -0.262 0.000 0.893 78 V CB 1.948 33.531 31.823 -0.400 0.000 0.999 78 V HN 0.833 nan 8.190 nan 0.000 0.426 79 W N 1.764 123.023 121.300 -0.069 0.000 2.915 79 W HA 0.695 5.366 4.660 0.019 0.000 0.337 79 W C -0.233 176.274 176.519 -0.019 0.000 1.102 79 W CA -0.462 56.867 57.345 -0.026 0.000 1.224 79 W CB 1.740 31.188 29.460 -0.020 0.000 1.416 79 W HN 0.649 nan 8.180 nan 0.000 0.503 80 E N 1.970 122.285 120.200 0.193 0.000 2.234 80 E HA 0.805 5.166 4.350 0.018 0.000 0.266 80 E C -0.176 176.492 176.600 0.114 0.000 0.877 80 E CA -0.644 55.810 56.400 0.089 0.000 0.758 80 E CB 1.790 31.480 29.700 -0.015 0.000 1.170 80 E HN 0.598 nan 8.360 nan 0.000 0.415 81 G N 1.546 110.394 108.800 0.080 0.000 2.349 81 G HA2 0.481 4.452 3.960 0.018 0.000 0.294 81 G HA3 0.481 4.452 3.960 0.018 0.000 0.294 81 G C -1.197 173.724 174.900 0.035 0.000 1.380 81 G CA -0.452 44.702 45.100 0.090 0.000 0.811 81 G HN 0.706 nan 8.290 nan 0.000 0.519 82 A N -0.027 122.807 122.820 0.023 0.000 2.546 82 A HA 0.474 4.805 4.320 0.018 0.000 0.243 82 A C 1.046 178.663 177.584 0.055 0.000 1.063 82 A CA 1.559 53.588 52.037 -0.012 0.000 0.757 82 A CB -0.140 18.871 19.000 0.018 0.000 0.991 82 A HN 2.054 nan 8.150 nan 0.000 0.503 83 D N 0.747 121.155 120.400 0.013 0.000 2.882 83 D HA -0.250 4.401 4.640 0.018 0.000 0.229 83 D C 1.143 177.440 176.300 -0.004 0.000 1.167 83 D CA 1.661 55.663 54.000 0.002 0.000 0.759 83 D CB -1.127 39.672 40.800 -0.001 0.000 1.088 83 D HN 0.925 nan 8.370 nan 0.000 0.425 84 A N -1.117 121.717 122.820 0.023 0.000 1.917 84 A HA -0.242 4.089 4.320 0.018 0.000 0.219 84 A C 2.373 179.960 177.584 0.004 0.000 1.182 84 A CA 2.503 54.560 52.037 0.033 0.000 0.633 84 A CB -0.776 18.272 19.000 0.080 0.000 0.819 84 A HN 0.485 nan 8.150 nan 0.000 0.448 85 T N -0.685 113.878 114.554 0.015 0.000 2.607 85 T HA -0.224 4.137 4.350 0.018 0.000 0.267 85 T C 2.085 176.749 174.700 -0.059 0.000 1.049 85 T CA 1.725 63.840 62.100 0.025 0.000 1.162 85 T CB -0.270 68.655 68.868 0.094 0.000 0.863 85 T HN 0.597 nan 8.240 nan 0.000 0.424 86 R N 0.393 120.769 120.500 -0.207 0.000 2.090 86 R HA -0.062 4.289 4.340 0.018 0.000 0.228 86 R C 2.505 178.640 176.300 -0.275 0.000 1.110 86 R CA 0.935 56.696 56.100 -0.564 0.000 0.973 86 R CB -0.115 29.753 30.300 -0.720 0.000 0.869 86 R HN 0.283 nan 8.270 nan 0.000 0.440 87 Q N 0.204 119.911 119.800 -0.155 0.000 2.135 87 Q HA -0.110 4.241 4.340 0.018 0.000 0.204 87 Q C 2.123 178.061 176.000 -0.103 0.000 0.981 87 Q CA 1.273 57.014 55.803 -0.104 0.000 0.856 87 Q CB -0.185 28.518 28.738 -0.058 0.000 0.902 87 Q HN 0.241 nan 8.270 nan 0.000 0.425 88 V N 1.069 120.921 119.914 -0.103 0.000 2.548 88 V HA -0.169 3.962 4.120 0.018 0.000 0.249 88 V C 2.237 178.278 176.094 -0.088 0.000 1.055 88 V CA 1.248 63.478 62.300 -0.116 0.000 1.065 88 V CB -0.269 31.475 31.823 -0.132 0.000 0.681 88 V HN 0.272 nan 8.190 nan 0.000 0.462 89 R N -0.154 120.308 120.500 -0.062 0.000 2.148 89 R HA -0.069 4.282 4.340 0.018 0.000 0.223 89 R C 2.168 178.455 176.300 -0.021 0.000 1.088 89 R CA 0.859 56.951 56.100 -0.013 0.000 0.985 89 R CB -0.364 29.983 30.300 0.079 0.000 0.880 89 R HN 0.609 nan 8.270 nan 0.000 0.451 90 Q N 0.595 120.362 119.800 -0.055 0.000 2.079 90 Q HA -0.041 4.310 4.340 0.018 0.000 0.200 90 Q C 2.278 178.255 176.000 -0.039 0.000 0.974 90 Q CA 1.061 56.839 55.803 -0.042 0.000 0.840 90 Q CB -0.138 28.567 28.738 -0.056 0.000 0.898 90 Q HN 0.272 nan 8.270 nan 0.000 0.430 91 L N -0.177 121.012 121.223 -0.057 0.000 2.046 91 L HA -0.201 4.150 4.340 0.018 0.000 0.208 91 L C 2.418 179.270 176.870 -0.031 0.000 1.077 91 L CA 1.081 55.889 54.840 -0.054 0.000 0.747 91 L CB -0.302 41.704 42.059 -0.088 0.000 0.896 91 L HN 0.333 nan 8.230 nan 0.000 0.432 92 M N -0.881 118.701 119.600 -0.030 0.000 2.296 92 M HA 0.013 4.504 4.480 0.018 0.000 0.265 92 M C 1.243 177.550 176.300 0.011 0.000 1.064 92 M CA 1.011 56.309 55.300 -0.004 0.000 1.109 92 M CB -0.328 32.266 32.600 -0.010 0.000 1.396 92 M HN 0.444 nan 8.290 nan 0.000 0.430 93 G N 0.078 108.881 108.800 0.004 0.000 2.750 93 G HA2 -0.142 3.828 3.960 0.018 0.000 0.228 93 G HA3 -0.142 3.828 3.960 0.018 0.000 0.228 93 G C -0.389 174.523 174.900 0.019 0.000 1.367 93 G CA -0.563 44.543 45.100 0.009 0.000 0.871 93 G HN 0.716 nan 8.290 nan 0.000 0.560 94 A N -1.041 121.789 122.820 0.017 0.000 2.407 94 A HA 0.636 4.966 4.320 0.018 0.000 0.248 94 A C 1.746 179.343 177.584 0.023 0.000 1.082 94 A CA 1.340 53.390 52.037 0.020 0.000 0.785 94 A CB 0.205 19.213 19.000 0.013 0.000 1.020 94 A HN 1.620 nan 8.150 nan 0.000 0.489 95 T N 0.575 115.143 114.554 0.024 0.000 2.684 95 T HA -0.121 4.240 4.350 0.018 0.000 0.267 95 T C 0.781 175.486 174.700 0.007 0.000 1.036 95 T CA 1.867 63.982 62.100 0.026 0.000 1.148 95 T CB -0.248 68.633 68.868 0.022 0.000 0.863 95 T HN 0.760 nan 8.240 nan 0.000 0.436 96 D N 0.875 121.270 120.400 -0.008 0.000 2.336 96 D HA 0.361 5.011 4.640 0.018 0.000 0.249 96 D C 0.978 177.275 176.300 -0.005 0.000 1.213 96 D CA -0.102 53.886 54.000 -0.018 0.000 0.870 96 D CB 1.124 41.908 40.800 -0.028 0.000 1.076 96 D HN 0.190 nan 8.370 nan 0.000 0.483 97 A N 4.219 127.041 122.820 0.003 0.000 2.076 97 A HA -0.213 4.118 4.320 0.018 0.000 0.220 97 A C 1.912 179.496 177.584 0.001 0.000 1.160 97 A CA 1.247 53.292 52.037 0.013 0.000 0.653 97 A CB -0.282 18.737 19.000 0.031 0.000 0.801 97 A HN 0.718 nan 8.150 nan 0.000 0.455 98 Q N -1.307 118.489 119.800 -0.008 0.000 2.224 98 Q HA -0.182 4.169 4.340 0.018 0.000 0.203 98 Q C 1.146 177.139 176.000 -0.011 0.000 0.970 98 Q CA 1.449 57.245 55.803 -0.012 0.000 0.865 98 Q CB -0.096 28.631 28.738 -0.018 0.000 0.922 98 Q HN 0.715 nan 8.270 nan 0.000 0.445 99 D N -0.447 119.947 120.400 -0.009 0.000 2.350 99 D HA 0.121 4.772 4.640 0.018 0.000 0.213 99 D C -0.341 175.956 176.300 -0.005 0.000 1.031 99 D CA -0.038 53.957 54.000 -0.007 0.000 0.861 99 D CB 0.322 41.119 40.800 -0.005 0.000 0.926 99 D HN 0.188 nan 8.370 nan 0.000 0.520 100 A N 0.273 123.090 122.820 -0.004 0.000 2.407 100 A HA 0.611 4.942 4.320 0.018 0.000 0.248 100 A C 0.442 178.018 177.584 -0.013 0.000 1.082 100 A CA -0.126 51.909 52.037 -0.003 0.000 0.785 100 A CB 0.423 19.426 19.000 0.004 0.000 1.020 100 A HN 0.251 nan 8.150 nan 0.000 0.489 101 A N 2.975 125.786 122.820 -0.014 0.000 2.351 101 A HA 0.608 4.939 4.320 0.018 0.000 0.257 101 A C -2.427 175.137 177.584 -0.034 0.000 1.087 101 A CA -1.439 50.585 52.037 -0.021 0.000 0.798 101 A CB -0.437 18.552 19.000 -0.018 0.000 1.033 101 A HN 0.623 nan 8.150 nan 0.000 0.488 102 P HA 0.301 nan 4.420 nan 0.000 0.265 102 P C 0.972 178.237 177.300 -0.059 0.000 1.193 102 P CA 1.838 64.902 63.100 -0.060 0.000 0.765 102 P CB 0.776 32.444 31.700 -0.054 0.000 0.823 103 G N 1.239 109.992 108.800 -0.079 0.000 2.218 103 G HA2 -0.190 3.780 3.960 0.018 0.000 0.216 103 G HA3 -0.190 3.780 3.960 0.018 0.000 0.216 103 G C 0.358 175.228 174.900 -0.051 0.000 0.994 103 G CA 0.217 45.279 45.100 -0.063 0.000 0.637 103 G HN 0.787 nan 8.290 nan 0.000 0.505 104 T N -1.093 113.434 114.554 -0.046 0.000 2.912 104 T HA 0.734 5.094 4.350 0.018 0.000 0.280 104 T C 1.704 176.400 174.700 -0.006 0.000 0.989 104 T CA -0.147 61.940 62.100 -0.022 0.000 0.995 104 T CB 1.718 70.579 68.868 -0.013 0.000 1.077 104 T HN 0.174 nan 8.240 nan 0.000 0.531 105 I N 0.426 121.027 120.570 0.051 0.000 2.179 105 I HA -0.133 4.048 4.170 0.018 0.000 0.242 105 I C 3.020 179.242 176.117 0.176 0.000 1.088 105 I CA 1.325 62.728 61.300 0.172 0.000 1.357 105 I CB -0.282 37.808 38.000 0.150 0.000 1.051 105 I HN 0.652 nan 8.210 nan 0.000 0.409 106 R N 0.438 120.995 120.500 0.096 0.000 2.119 106 R HA 0.002 4.353 4.340 0.018 0.000 0.222 106 R C 2.410 178.728 176.300 0.030 0.000 1.088 106 R CA 1.031 57.183 56.100 0.087 0.000 0.984 106 R CB -0.577 29.761 30.300 0.064 0.000 0.884 106 R HN 0.420 nan 8.270 nan 0.000 0.447 107 G N 1.543 110.338 108.800 -0.009 0.000 2.442 107 G HA2 -0.253 3.717 3.960 0.018 0.000 0.219 107 G HA3 -0.253 3.717 3.960 0.018 0.000 0.219 107 G C 0.900 175.741 174.900 -0.098 0.000 1.141 107 G CA 0.975 46.050 45.100 -0.043 0.000 0.763 107 G HN 0.224 nan 8.290 nan 0.000 0.554 108 D N -0.601 119.684 120.400 -0.192 0.000 2.162 108 D HA -0.011 4.640 4.640 0.018 0.000 0.203 108 D C 1.717 177.767 176.300 -0.415 0.000 0.967 108 D CA 0.950 54.704 54.000 -0.410 0.000 0.840 108 D CB -0.007 40.358 40.800 -0.725 0.000 0.972 108 D HN 0.468 nan 8.370 nan 0.000 0.482 109 Y N 0.133 120.439 120.300 0.009 0.000 2.526 109 Y HA 0.349 4.897 4.550 -0.003 0.000 0.265 109 Y C 1.533 177.446 175.900 0.022 0.000 1.092 109 Y CA -0.215 57.895 58.100 0.017 0.000 1.277 109 Y CB 0.391 38.866 38.460 0.024 0.000 1.228 109 Y HN -0.183 nan 8.280 nan 0.000 0.507 110 G N 0.732 109.624 108.800 0.153 0.000 2.471 110 G HA2 0.461 4.432 3.960 0.018 0.000 0.332 110 G HA3 0.461 4.432 3.960 0.018 0.000 0.332 110 G C -0.848 174.080 174.900 0.046 0.000 1.176 110 G CA -0.853 44.306 45.100 0.099 0.000 0.949 110 G HN 0.186 nan 8.290 nan 0.000 0.488 111 N N 0.307 119.024 118.700 0.027 0.000 2.751 111 N HA 0.326 5.076 4.740 0.018 0.000 0.234 111 N C -1.750 173.751 175.510 -0.014 0.000 1.403 111 N CA -0.642 52.410 53.050 0.002 0.000 0.747 111 N CB 1.708 40.191 38.487 -0.007 0.000 1.326 111 N HN 0.466 nan 8.380 nan 0.000 0.532 112 D N -0.179 120.213 120.400 -0.012 0.000 2.622 112 D HA 0.319 4.970 4.640 0.018 0.000 0.255 112 D C -0.055 176.224 176.300 -0.035 0.000 1.246 112 D CA -0.611 53.365 54.000 -0.040 0.000 0.795 112 D CB 1.674 42.436 40.800 -0.063 0.000 1.369 112 D HN 0.026 nan 8.370 nan 0.000 0.425 113 L N 1.600 122.784 121.223 -0.065 0.000 2.145 113 L HA 0.442 4.793 4.340 0.018 0.000 0.201 113 L C 1.863 178.676 176.870 -0.095 0.000 1.075 113 L CA 2.206 56.998 54.840 -0.080 0.000 0.773 113 L CB -0.799 41.191 42.059 -0.114 0.000 0.936 113 L HN 0.630 nan 8.230 nan 0.000 0.451 114 G N -1.332 107.395 108.800 -0.121 0.000 2.404 114 G HA2 -0.173 3.798 3.960 0.018 0.000 0.214 114 G HA3 -0.173 3.798 3.960 0.018 0.000 0.214 114 G C 0.648 175.399 174.900 -0.249 0.000 1.189 114 G CA 0.279 45.284 45.100 -0.158 0.000 0.789 114 G HN 0.568 nan 8.290 nan 0.000 0.533 115 H N 1.514 120.308 119.070 -0.461 0.000 2.745 115 H HA 0.108 4.674 4.556 0.017 0.000 0.235 115 H C 0.170 175.441 175.328 -0.095 0.000 1.815 115 H CA -0.162 55.645 56.048 -0.401 0.000 1.321 115 H CB 0.086 29.631 29.762 -0.362 0.000 1.716 115 H HN 0.418 nan 8.280 nan 0.000 0.546 116 N N 2.873 121.620 118.700 0.079 0.000 2.401 116 N HA -0.031 4.720 4.740 0.018 0.000 0.264 116 N C 0.673 176.266 175.510 0.139 0.000 1.238 116 N CA -0.382 52.727 53.050 0.098 0.000 0.889 116 N CB 0.291 38.821 38.487 0.071 0.000 1.196 116 N HN 0.276 nan 8.380 nan 0.000 0.511 117 L N -1.349 119.973 121.223 0.165 0.000 4.081 117 L HA -0.243 4.108 4.340 0.018 0.000 0.374 117 L C 0.286 177.233 176.870 0.128 0.000 0.713 117 L CA 1.517 56.441 54.840 0.141 0.000 2.809 117 L CB -1.887 40.238 42.059 0.109 0.000 0.820 117 L HN 0.625 nan 8.230 nan 0.000 0.697 118 I N -2.275 118.380 120.570 0.143 0.000 2.947 118 I HA 0.502 4.683 4.170 0.018 0.000 0.301 118 I C -0.932 175.290 176.117 0.175 0.000 1.453 118 I CA -0.710 60.659 61.300 0.114 0.000 0.984 118 I CB 2.264 40.298 38.000 0.058 0.000 1.333 118 I HN 0.271 nan 8.210 nan 0.000 0.475 119 H N 3.737 122.824 119.070 0.028 0.000 2.806 119 H HA 0.832 5.399 4.556 0.018 0.000 0.367 119 H C -1.152 174.170 175.328 -0.010 0.000 1.136 119 H CA -0.173 55.922 56.048 0.078 0.000 1.178 119 H CB 2.316 32.185 29.762 0.178 0.000 1.718 119 H HN 0.767 nan 8.280 nan 0.000 0.540 120 G N 1.870 110.289 108.800 -0.635 0.000 2.731 120 G HA2 0.405 4.376 3.960 0.018 0.000 0.298 120 G HA3 0.405 4.376 3.960 0.018 0.000 0.298 120 G C -1.129 173.524 174.900 -0.413 0.000 1.424 120 G CA -0.819 44.047 45.100 -0.391 0.000 1.029 120 G HN 0.677 nan 8.290 nan 0.000 0.518 121 S N 0.905 116.552 115.700 -0.088 0.000 2.558 121 S HA 0.096 4.577 4.470 0.018 0.000 0.288 121 S C 0.145 174.778 174.600 0.055 0.000 1.318 121 S CA -0.033 58.214 58.200 0.078 0.000 1.056 121 S CB 1.108 64.422 63.200 0.191 0.000 0.853 121 S HN 0.645 nan 8.310 nan 0.000 0.505 122 D N 1.079 121.527 120.400 0.081 0.000 2.336 122 D HA 0.089 4.740 4.640 0.018 0.000 0.249 122 D C 1.312 177.652 176.300 0.066 0.000 1.213 122 D CA -0.406 53.636 54.000 0.069 0.000 0.870 122 D CB 0.368 41.197 40.800 0.048 0.000 1.076 122 D HN 0.780 nan 8.370 nan 0.000 0.483 123 H N 2.320 121.409 119.070 0.032 0.000 2.421 123 H HA -0.050 4.517 4.556 0.019 0.000 0.298 123 H C 1.018 176.366 175.328 0.033 0.000 1.087 123 H CA 1.344 57.411 56.048 0.032 0.000 1.330 123 H CB 0.108 29.884 29.762 0.024 0.000 1.388 123 H HN 0.438 nan 8.280 nan 0.000 0.526 124 E N 0.467 120.343 120.200 -0.539 0.000 2.268 124 E HA -0.137 4.224 4.350 0.018 0.000 0.195 124 E C 0.146 176.684 176.600 -0.103 0.000 0.995 124 E CA 0.880 57.100 56.400 -0.300 0.000 0.836 124 E CB -0.076 29.435 29.700 -0.315 0.000 0.763 124 E HN 0.521 nan 8.360 nan 0.000 0.491 125 D N 2.011 122.377 120.400 -0.057 0.000 2.453 125 D HA 0.052 4.703 4.640 0.018 0.000 0.223 125 D C -0.671 175.641 176.300 0.019 0.000 1.183 125 D CA -0.212 53.786 54.000 -0.003 0.000 0.933 125 D CB 0.199 41.010 40.800 0.020 0.000 1.038 125 D HN -0.160 nan 8.370 nan 0.000 0.513 126 E N 1.652 121.862 120.200 0.017 0.000 2.558 126 E HA 0.289 4.650 4.350 0.018 0.000 0.255 126 E C 1.425 178.046 176.600 0.034 0.000 0.968 126 E CA 1.315 57.733 56.400 0.030 0.000 0.939 126 E CB 0.184 29.898 29.700 0.024 0.000 0.921 126 E HN 0.630 nan 8.360 nan 0.000 0.477 127 G N 2.917 111.744 108.800 0.045 0.000 2.199 127 G HA2 -0.384 3.586 3.960 0.018 0.000 0.254 127 G HA3 -0.384 3.586 3.960 0.018 0.000 0.254 127 G C 1.157 176.092 174.900 0.058 0.000 0.982 127 G CA 0.590 45.718 45.100 0.046 0.000 0.632 127 G HN 0.850 nan 8.290 nan 0.000 0.529 128 A N 1.567 124.426 122.820 0.065 0.000 1.948 128 A HA -0.144 4.187 4.320 0.018 0.000 0.220 128 A C 2.243 179.902 177.584 0.125 0.000 1.177 128 A CA 2.577 54.666 52.037 0.087 0.000 0.636 128 A CB -0.638 18.418 19.000 0.093 0.000 0.815 128 A HN 1.207 nan 8.150 nan 0.000 0.449 129 N N 0.115 118.892 118.700 0.129 0.000 2.058 129 N HA -0.171 4.580 4.740 0.018 0.000 0.191 129 N C 1.223 176.820 175.510 0.145 0.000 1.037 129 N CA 1.781 54.925 53.050 0.158 0.000 0.848 129 N CB -0.699 37.869 38.487 0.135 0.000 1.021 129 N HN 0.392 nan 8.380 nan 0.000 0.422 130 E N 0.492 120.753 120.200 0.102 0.000 2.106 130 E HA -0.120 4.240 4.350 0.018 0.000 0.192 130 E C 2.022 178.670 176.600 0.081 0.000 0.984 130 E CA 0.536 56.987 56.400 0.085 0.000 0.806 130 E CB -0.308 29.428 29.700 0.060 0.000 0.750 130 E HN 0.575 nan 8.360 nan 0.000 0.458 131 R N 0.873 121.417 120.500 0.072 0.000 2.115 131 R HA -0.091 4.260 4.340 0.018 0.000 0.230 131 R C 1.766 178.102 176.300 0.061 0.000 1.111 131 R CA 1.232 57.364 56.100 0.054 0.000 0.976 131 R CB 0.124 30.447 30.300 0.037 0.000 0.870 131 R HN 0.122 nan 8.270 nan 0.000 0.445 132 E N 0.133 120.386 120.200 0.088 0.000 2.086 132 E HA -0.057 4.304 4.350 0.018 0.000 0.190 132 E C 1.985 178.591 176.600 0.011 0.000 0.975 132 E CA 0.948 57.372 56.400 0.040 0.000 0.813 132 E CB 0.038 29.785 29.700 0.079 0.000 0.768 132 E HN 0.303 nan 8.360 nan 0.000 0.457 133 I N 1.239 121.897 120.570 0.147 0.000 2.194 133 I HA -0.305 3.876 4.170 0.018 0.000 0.246 133 I C 2.408 178.667 176.117 0.238 0.000 1.093 133 I CA 1.227 62.683 61.300 0.260 0.000 1.355 133 I CB -0.245 37.877 38.000 0.204 0.000 1.046 133 I HN 0.098 nan 8.210 nan 0.000 0.413 134 A N 0.046 122.948 122.820 0.137 0.000 2.066 134 A HA -0.102 4.229 4.320 0.018 0.000 0.218 134 A C 2.164 179.774 177.584 0.043 0.000 1.157 134 A CA 0.963 53.057 52.037 0.096 0.000 0.670 134 A CB -0.475 18.559 19.000 0.057 0.000 0.804 134 A HN 0.323 nan 8.150 nan 0.000 0.453 135 L N -1.784 119.449 121.223 0.017 0.000 2.005 135 L HA 0.000 4.351 4.340 0.018 0.000 0.207 135 L C 2.050 178.769 176.870 -0.253 0.000 1.072 135 L CA 1.961 56.728 54.840 -0.123 0.000 0.744 135 L CB -0.604 41.375 42.059 -0.133 0.000 0.895 135 L HN 0.410 nan 8.230 nan 0.000 0.433 136 F N -2.523 117.297 119.950 -0.216 0.000 2.473 136 F HA 0.121 4.660 4.527 0.020 0.000 0.294 136 F C 0.515 176.071 175.800 -0.407 0.000 1.103 136 F CA 0.150 57.955 58.000 -0.325 0.000 1.442 136 F CB 0.101 38.875 39.000 -0.377 0.000 1.097 136 F HN -0.178 nan 8.300 nan 0.000 0.547 137 F N -0.111 119.906 119.950 0.110 0.000 2.540 137 F HA 0.327 4.864 4.527 0.017 0.000 0.317 137 F C -0.137 175.685 175.800 0.036 0.000 1.104 137 F CA -1.467 56.582 58.000 0.081 0.000 0.913 137 F CB 1.003 40.065 39.000 0.102 0.000 1.170 137 F HN -0.328 nan 8.300 nan 0.000 0.450 138 D N 1.573 122.090 120.400 0.196 0.000 2.312 138 D HA 0.111 4.762 4.640 0.018 0.000 0.248 138 D C 0.483 176.863 176.300 0.134 0.000 1.086 138 D CA -0.140 53.931 54.000 0.118 0.000 0.948 138 D CB 1.098 41.936 40.800 0.063 0.000 1.162 138 D HN 0.485 nan 8.370 nan 0.000 0.446 139 D N 0.017 120.468 120.400 0.085 0.000 2.182 139 D HA -0.176 4.475 4.640 0.018 0.000 0.201 139 D C 1.390 177.726 176.300 0.060 0.000 0.986 139 D CA 0.849 54.889 54.000 0.065 0.000 0.847 139 D CB 0.036 40.862 40.800 0.044 0.000 0.942 139 D HN 0.447 nan 8.370 nan 0.000 0.467 140 D N 0.820 121.257 120.400 0.060 0.000 2.263 140 D HA -0.165 4.486 4.640 0.018 0.000 0.208 140 D C 1.128 177.471 176.300 0.071 0.000 0.971 140 D CA 0.831 54.864 54.000 0.054 0.000 0.867 140 D CB 0.172 40.999 40.800 0.045 0.000 0.929 140 D HN 0.332 nan 8.370 nan 0.000 0.492 141 E N -0.780 119.490 120.200 0.117 0.000 2.452 141 E HA 0.159 4.520 4.350 0.018 0.000 0.197 141 E C 0.226 176.889 176.600 0.106 0.000 1.022 141 E CA -0.169 56.331 56.400 0.166 0.000 0.890 141 E CB 0.716 30.605 29.700 0.315 0.000 0.918 141 E HN 0.278 nan 8.360 nan 0.000 0.496 142 L N 1.787 123.038 121.223 0.046 0.000 2.292 142 L HA 0.302 4.653 4.340 0.018 0.000 0.284 142 L C -0.415 176.454 176.870 -0.003 0.000 1.065 142 L CA -0.789 54.025 54.840 -0.044 0.000 0.806 142 L CB 1.493 43.519 42.059 -0.055 0.000 1.175 142 L HN -0.182 nan 8.230 nan 0.000 0.431 143 V N 1.372 121.290 119.914 0.007 0.000 2.417 143 V HA 0.196 4.327 4.120 0.018 0.000 0.291 143 V C -0.404 175.801 176.094 0.185 0.000 1.024 143 V CA -0.621 61.716 62.300 0.063 0.000 0.861 143 V CB 1.781 33.599 31.823 -0.008 0.000 0.985 143 V HN 0.687 nan 8.190 nan 0.000 0.436 144 D N 6.375 126.868 120.400 0.154 0.000 2.313 144 D HA 0.417 5.068 4.640 0.018 0.000 0.239 144 D C -0.597 175.867 176.300 0.274 0.000 1.142 144 D CA -0.255 53.840 54.000 0.159 0.000 0.847 144 D CB 0.621 41.462 40.800 0.069 0.000 1.082 144 D HN 0.513 nan 8.370 nan 0.000 0.480 145 W N 1.961 123.240 121.300 -0.034 0.000 3.042 145 W HA 0.489 5.157 4.660 0.014 0.000 0.342 145 W C -1.604 174.905 176.519 -0.017 0.000 1.240 145 W CA -1.140 56.191 57.345 -0.023 0.000 1.166 145 W CB 0.189 29.634 29.460 -0.025 0.000 1.469 145 W HN 0.095 nan 8.180 nan 0.000 0.579 146 D N 1.938 122.361 120.400 0.039 0.000 2.427 146 D HA 0.238 4.888 4.640 0.018 0.000 0.226 146 D C -0.139 176.068 176.300 -0.154 0.000 1.076 146 D CA -0.352 53.566 54.000 -0.136 0.000 0.849 146 D CB 1.182 41.969 40.800 -0.021 0.000 1.052 146 D HN 0.196 nan 8.370 nan 0.000 0.515 147 R N 2.354 122.546 120.500 -0.513 0.000 2.288 147 R HA 0.043 4.393 4.340 0.018 0.000 0.330 147 R C 0.166 176.423 176.300 -0.072 0.000 1.069 147 R CA -0.335 55.565 56.100 -0.333 0.000 0.941 147 R CB 0.438 30.410 30.300 -0.547 0.000 0.998 147 R HN 0.267 nan 8.270 nan 0.000 0.452 148 D N 3.712 124.144 120.400 0.054 0.000 2.182 148 D HA -0.167 4.484 4.640 0.018 0.000 0.201 148 D C 1.433 177.784 176.300 0.086 0.000 0.986 148 D CA 1.580 55.619 54.000 0.065 0.000 0.847 148 D CB 0.118 40.979 40.800 0.101 0.000 0.942 148 D HN 0.697 nan 8.370 nan 0.000 0.467 149 A N 0.261 123.151 122.820 0.117 0.000 2.172 149 A HA -0.068 4.263 4.320 0.018 0.000 0.216 149 A C 2.279 179.941 177.584 0.131 0.000 1.154 149 A CA 0.824 52.965 52.037 0.172 0.000 0.701 149 A CB -0.290 18.802 19.000 0.154 0.000 0.789 149 A HN 0.070 nan 8.150 nan 0.000 0.465 150 S N -0.095 115.650 115.700 0.075 0.000 2.440 150 S HA -0.104 4.377 4.470 0.018 0.000 0.238 150 S C 2.056 176.701 174.600 0.075 0.000 1.010 150 S CA 1.028 59.298 58.200 0.118 0.000 0.972 150 S CB -0.271 62.981 63.200 0.088 0.000 0.774 150 S HN 0.803 nan 8.310 nan 0.000 0.501 151 A N -0.430 122.357 122.820 -0.056 0.000 2.066 151 A HA 0.011 4.342 4.320 0.018 0.000 0.218 151 A C 1.564 178.828 177.584 -0.532 0.000 1.157 151 A CA 0.571 52.440 52.037 -0.280 0.000 0.670 151 A CB -0.560 18.225 19.000 -0.359 0.000 0.804 151 A HN 0.715 nan 8.150 nan 0.000 0.453 152 W N -1.239 120.070 121.300 0.014 0.000 2.872 152 W HA 0.125 4.796 4.660 0.019 0.000 0.266 152 W C 1.840 178.322 176.519 -0.061 0.000 1.276 152 W CA 0.382 57.719 57.345 -0.013 0.000 1.471 152 W CB 0.136 29.587 29.460 -0.014 0.000 1.071 152 W HN 0.057 nan 8.180 nan 0.000 0.619 153 V N -0.880 119.068 119.914 0.057 0.000 2.453 153 V HA -0.155 3.976 4.120 0.018 0.000 0.247 153 V C 0.003 175.883 176.094 -0.357 0.000 1.048 153 V CA 1.288 63.450 62.300 -0.229 0.000 1.049 153 V CB -0.859 30.653 31.823 -0.519 0.000 0.672 153 V HN -0.029 nan 8.190 nan 0.000 0.457 154 Y N -0.788 119.504 120.300 -0.013 0.000 2.499 154 Y HA 0.504 5.066 4.550 0.021 0.000 0.347 154 Y C 0.520 176.375 175.900 -0.076 0.000 0.987 154 Y CA -1.385 56.692 58.100 -0.039 0.000 1.044 154 Y CB 1.042 39.471 38.460 -0.052 0.000 1.245 154 Y HN 0.014 nan 8.280 nan 0.000 0.461 155 E N 0.000 120.264 120.200 0.106 0.000 2.725 155 E HA 0.000 4.361 4.350 0.018 0.000 0.291 155 E CA 0.000 56.409 56.400 0.015 0.000 0.976 155 E CB 0.000 29.712 29.700 0.019 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440