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_A DATA FIRST_RESID 4 DATA SEQUENCE HDERTFVMVK PDGVQRGLIG DIVTRLETKG LKMVGGKFMR IDEELAHEHY DATA SEQUENCE AEHEDKPFFD GLVSFITSGP VFAMVWEGAD ATRQVRQLMG ATDAQDAAPG DATA SEQUENCE TIRGDYGNDL GHNLIHGSDH EDEGANEREI ALFFDDDELV DWDRDASAWV DATA SEQUENCE YE 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.297 175.328 -0.052 0.000 0.993 4 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 4 H CB 0.000 29.745 29.762 -0.029 0.000 1.292 5 D N 0.537 120.893 120.400 -0.073 0.000 2.380 5 D HA 0.098 4.746 4.640 0.014 0.000 0.254 5 D C 0.615 176.889 176.300 -0.043 0.000 1.288 5 D CA -0.109 53.846 54.000 -0.076 0.000 1.008 5 D CB 0.815 41.540 40.800 -0.126 0.000 1.099 5 D HN 0.760 nan 8.370 nan 0.000 0.537 6 E N 0.391 120.570 120.200 -0.035 0.000 2.366 6 E HA 0.053 4.411 4.350 0.014 0.000 0.266 6 E C -0.467 176.147 176.600 0.023 0.000 1.015 6 E CA 0.184 56.583 56.400 -0.001 0.000 0.906 6 E CB 0.451 30.152 29.700 0.002 0.000 0.979 6 E HN 0.175 nan 8.360 nan 0.000 0.443 7 R N 2.534 123.056 120.500 0.037 0.000 2.711 7 R HA 0.425 4.774 4.340 0.014 0.000 0.284 7 R C -0.642 175.714 176.300 0.094 0.000 0.968 7 R CA -0.689 55.446 56.100 0.058 0.000 0.924 7 R CB 2.280 32.597 30.300 0.027 0.000 1.162 7 R HN 0.393 nan 8.270 nan 0.000 0.465 8 T N 1.462 116.095 114.554 0.131 0.000 2.900 8 T HA 0.461 4.819 4.350 0.014 0.000 0.295 8 T C -1.578 173.252 174.700 0.217 0.000 1.044 8 T CA -0.606 61.596 62.100 0.170 0.000 0.995 8 T CB 0.869 69.819 68.868 0.138 0.000 1.072 8 T HN 0.360 nan 8.240 nan 0.000 0.473 9 F N 5.235 125.245 119.950 0.100 0.000 2.394 9 F HA 0.736 5.274 4.527 0.018 0.000 0.340 9 F C -0.610 175.267 175.800 0.128 0.000 1.105 9 F CA -0.589 57.460 58.000 0.082 0.000 1.124 9 F CB 1.061 40.114 39.000 0.088 0.000 1.145 9 F HN 0.381 nan 8.300 nan 0.000 0.505 10 V N 8.138 127.604 119.914 -0.747 0.000 2.932 10 V HA 0.675 4.804 4.120 0.014 0.000 0.307 10 V C -1.823 173.840 176.094 -0.719 0.000 1.147 10 V CA -0.814 61.153 62.300 -0.555 0.000 0.951 10 V CB 1.972 33.710 31.823 -0.143 0.000 1.031 10 V HN 1.041 nan 8.190 nan 0.000 0.426 11 M N 6.608 125.923 119.600 -0.476 0.000 2.165 11 M HA 0.657 5.145 4.480 0.014 0.000 0.283 11 M C -1.730 174.512 176.300 -0.097 0.000 0.978 11 M CA -0.467 54.617 55.300 -0.360 0.000 0.948 11 M CB 1.920 34.270 32.600 -0.417 0.000 1.599 11 M HN 0.545 nan 8.290 nan 0.000 0.450 12 V N 5.535 125.446 119.914 -0.006 0.000 2.439 12 V HA 0.199 4.328 4.120 0.014 0.000 0.271 12 V C 0.339 176.441 176.094 0.013 0.000 1.040 12 V CA -0.159 62.172 62.300 0.053 0.000 1.002 12 V CB 0.120 32.028 31.823 0.141 0.000 1.000 12 V HN 0.855 nan 8.190 nan 0.000 0.477 13 K N 5.923 126.331 120.400 0.013 0.000 2.118 13 K HA 0.246 4.574 4.320 0.014 0.000 0.240 13 K C -1.580 174.948 176.600 -0.120 0.000 1.035 13 K CA -1.343 54.901 56.287 -0.071 0.000 0.899 13 K CB 0.155 32.658 32.500 0.006 0.000 1.085 13 K HN 0.252 nan 8.250 nan 0.000 0.498 14 P HA -0.232 nan 4.420 nan 0.000 0.216 14 P C 0.510 177.782 177.300 -0.047 0.000 1.150 14 P CA 1.492 64.460 63.100 -0.219 0.000 0.843 14 P CB 0.028 31.496 31.700 -0.386 0.000 0.787 15 D N -0.668 119.759 120.400 0.045 0.000 2.123 15 D HA -0.150 4.499 4.640 0.014 0.000 0.196 15 D C 2.231 178.580 176.300 0.081 0.000 0.992 15 D CA 1.945 56.013 54.000 0.113 0.000 0.833 15 D CB -1.664 39.223 40.800 0.145 0.000 0.954 15 D HN 0.156 nan 8.370 nan 0.000 0.455 16 G N 0.656 109.494 108.800 0.063 0.000 2.440 16 G HA2 -0.220 3.748 3.960 0.014 0.000 0.218 16 G HA3 -0.220 3.748 3.960 0.014 0.000 0.218 16 G C 1.909 176.829 174.900 0.033 0.000 1.154 16 G CA 1.494 46.611 45.100 0.029 0.000 0.767 16 G HN 0.335 nan 8.290 nan 0.000 0.552 17 V N 0.346 120.293 119.914 0.056 0.000 2.323 17 V HA -0.173 3.956 4.120 0.014 0.000 0.244 17 V C 2.969 179.112 176.094 0.082 0.000 1.041 17 V CA 1.817 64.175 62.300 0.097 0.000 1.025 17 V CB -0.481 31.419 31.823 0.128 0.000 0.656 17 V HN 0.310 nan 8.190 nan 0.000 0.451 18 Q N 0.299 120.142 119.800 0.070 0.000 2.112 18 Q HA -0.214 4.134 4.340 0.014 0.000 0.206 18 Q C 2.236 178.272 176.000 0.060 0.000 0.987 18 Q CA 1.638 57.483 55.803 0.070 0.000 0.858 18 Q CB -0.354 28.431 28.738 0.079 0.000 0.905 18 Q HN 0.585 nan 8.270 nan 0.000 0.420 19 R N -0.698 119.836 120.500 0.056 0.000 2.310 19 R HA 0.104 4.453 4.340 0.014 0.000 0.202 19 R C 0.792 177.107 176.300 0.026 0.000 0.933 19 R CA 0.499 56.629 56.100 0.050 0.000 1.054 19 R CB 0.242 30.580 30.300 0.065 0.000 0.985 19 R HN 0.394 nan 8.270 nan 0.000 0.489 20 G N 0.953 109.760 108.800 0.012 0.000 2.171 20 G HA2 -0.234 3.735 3.960 0.014 0.000 0.238 20 G HA3 -0.234 3.735 3.960 0.014 0.000 0.238 20 G C 0.308 175.180 174.900 -0.046 0.000 1.039 20 G CA -0.266 44.828 45.100 -0.009 0.000 0.759 20 G HN 0.322 nan 8.290 nan 0.000 0.501 21 L N -0.618 120.561 121.223 -0.074 0.000 2.808 21 L HA 0.389 4.738 4.340 0.014 0.000 0.246 21 L C 2.487 179.278 176.870 -0.132 0.000 1.153 21 L CA -0.324 54.412 54.840 -0.174 0.000 0.956 21 L CB -0.017 41.873 42.059 -0.282 0.000 1.270 21 L HN 0.318 nan 8.230 nan 0.000 0.528 22 I N 0.576 121.107 120.570 -0.065 0.000 2.113 22 I HA -0.217 3.962 4.170 0.014 0.000 0.238 22 I C 2.609 178.701 176.117 -0.042 0.000 1.070 22 I CA 1.909 63.188 61.300 -0.035 0.000 1.332 22 I CB -0.554 37.388 38.000 -0.098 0.000 1.044 22 I HN 0.304 nan 8.210 nan 0.000 0.402 23 G N 0.095 108.853 108.800 -0.069 0.000 2.450 23 G HA2 -0.228 3.740 3.960 0.014 0.000 0.220 23 G HA3 -0.228 3.740 3.960 0.014 0.000 0.220 23 G C 1.286 176.175 174.900 -0.018 0.000 1.130 23 G CA 1.019 46.096 45.100 -0.038 0.000 0.760 23 G HN 0.377 nan 8.290 nan 0.000 0.557 24 D N 0.354 120.718 120.400 -0.059 0.000 2.178 24 D HA -0.042 4.606 4.640 0.014 0.000 0.202 24 D C 2.428 178.694 176.300 -0.057 0.000 0.974 24 D CA 0.558 54.524 54.000 -0.057 0.000 0.841 24 D CB 0.177 40.882 40.800 -0.159 0.000 0.953 24 D HN 0.379 nan 8.370 nan 0.000 0.478 25 I N 0.656 121.176 120.570 -0.083 0.000 2.333 25 I HA -0.177 4.002 4.170 0.014 0.000 0.246 25 I C 2.478 178.578 176.117 -0.029 0.000 1.106 25 I CA 0.375 61.637 61.300 -0.064 0.000 1.411 25 I CB 0.105 38.074 38.000 -0.053 0.000 1.082 25 I HN -0.178 nan 8.210 nan 0.000 0.420 26 V N 0.358 120.311 119.914 0.064 0.000 2.343 26 V HA -0.290 3.838 4.120 0.014 0.000 0.247 26 V C 2.469 178.616 176.094 0.089 0.000 1.051 26 V CA 2.390 64.796 62.300 0.177 0.000 1.036 26 V CB -0.930 31.064 31.823 0.285 0.000 0.654 26 V HN 0.448 nan 8.190 nan 0.000 0.451 27 T N -0.261 114.325 114.554 0.054 0.000 2.788 27 T HA -0.191 4.167 4.350 0.014 0.000 0.268 27 T C 2.028 176.726 174.700 -0.003 0.000 1.044 27 T CA 1.486 63.611 62.100 0.042 0.000 1.139 27 T CB -0.236 68.654 68.868 0.037 0.000 0.867 27 T HN 0.461 nan 8.240 nan 0.000 0.454 28 R N 0.428 120.905 120.500 -0.039 0.000 2.148 28 R HA 0.123 4.472 4.340 0.014 0.000 0.227 28 R C 2.299 178.498 176.300 -0.168 0.000 1.103 28 R CA 0.763 56.819 56.100 -0.074 0.000 0.983 28 R CB -0.359 29.906 30.300 -0.058 0.000 0.874 28 R HN 0.373 nan 8.270 nan 0.000 0.451 29 L N 0.414 121.451 121.223 -0.309 0.000 2.044 29 L HA -0.108 4.240 4.340 0.014 0.000 0.205 29 L C 1.988 178.644 176.870 -0.357 0.000 1.075 29 L CA 1.397 55.866 54.840 -0.617 0.000 0.747 29 L CB -0.384 40.745 42.059 -1.551 0.000 0.903 29 L HN 0.188 nan 8.230 nan 0.000 0.435 30 E N -0.543 119.610 120.200 -0.078 0.000 2.107 30 E HA -0.147 4.212 4.350 0.014 0.000 0.191 30 E C 2.068 178.710 176.600 0.069 0.000 0.982 30 E CA 1.381 57.876 56.400 0.158 0.000 0.809 30 E CB -0.234 29.630 29.700 0.273 0.000 0.756 30 E HN 0.263 nan 8.360 nan 0.000 0.459 31 T N 0.948 115.515 114.554 0.021 0.000 2.833 31 T HA -0.154 4.205 4.350 0.014 0.000 0.269 31 T C 1.753 176.440 174.700 -0.021 0.000 1.054 31 T CA 1.462 63.565 62.100 0.005 0.000 1.135 31 T CB -0.089 68.778 68.868 -0.001 0.000 0.869 31 T HN -0.035 nan 8.240 nan 0.000 0.466 32 K N 0.243 120.615 120.400 -0.048 0.000 2.366 32 K HA 0.097 4.425 4.320 0.014 0.000 0.198 32 K C 1.312 177.878 176.600 -0.057 0.000 1.044 32 K CA 1.123 57.372 56.287 -0.063 0.000 0.973 32 K CB -0.218 32.224 32.500 -0.096 0.000 0.767 32 K HN 0.337 nan 8.250 nan 0.000 0.475 33 G N -0.420 108.367 108.800 -0.020 0.000 2.168 33 G HA2 -0.190 3.778 3.960 0.014 0.000 0.197 33 G HA3 -0.190 3.778 3.960 0.014 0.000 0.197 33 G C -0.231 174.714 174.900 0.076 0.000 0.997 33 G CA 0.106 45.195 45.100 -0.018 0.000 0.658 33 G HN 0.161 nan 8.290 nan 0.000 0.513 34 L N 0.332 121.633 121.223 0.130 0.000 2.421 34 L HA 0.623 4.972 4.340 0.014 0.000 0.263 34 L C 0.695 177.864 176.870 0.498 0.000 1.122 34 L CA -0.718 54.285 54.840 0.273 0.000 0.804 34 L CB 1.188 43.374 42.059 0.211 0.000 1.150 34 L HN 0.179 nan 8.230 nan 0.000 0.457 35 K N 2.444 123.099 120.400 0.426 0.000 2.206 35 K HA 0.446 4.775 4.320 0.014 0.000 0.264 35 K C -0.769 175.880 176.600 0.081 0.000 0.967 35 K CA -0.595 55.825 56.287 0.222 0.000 0.844 35 K CB 1.510 33.914 32.500 -0.160 0.000 1.099 35 K HN 0.558 nan 8.250 nan 0.000 0.441 36 M N 5.801 125.301 119.600 -0.167 0.000 2.185 36 M HA 0.076 4.564 4.480 0.014 0.000 0.357 36 M C 0.201 176.480 176.300 -0.036 0.000 1.260 36 M CA -0.153 54.719 55.300 -0.713 0.000 1.124 36 M CB 1.111 33.219 32.600 -0.819 0.000 1.600 36 M HN 0.704 nan 8.290 nan 0.000 0.467 37 V N 1.515 121.315 119.914 -0.190 0.000 3.548 37 V HA 0.606 4.735 4.120 0.014 0.000 0.279 37 V C 0.305 176.298 176.094 -0.168 0.000 1.446 37 V CA 0.448 62.745 62.300 -0.005 0.000 1.023 37 V CB 0.064 31.887 31.823 0.000 0.000 0.820 37 V HN 0.838 nan 8.190 nan 0.000 0.438 38 G N -1.145 107.443 108.800 -0.354 0.000 2.696 38 G HA2 0.710 4.678 3.960 0.014 0.000 0.295 38 G HA3 0.710 4.678 3.960 0.014 0.000 0.295 38 G C -0.694 174.079 174.900 -0.211 0.000 1.398 38 G CA -0.454 44.436 45.100 -0.350 0.000 0.920 38 G HN 1.049 nan 8.290 nan 0.000 0.492 39 G N 0.122 109.025 108.800 0.171 0.000 2.596 39 G HA2 0.536 4.505 3.960 0.014 0.000 0.300 39 G HA3 0.536 4.505 3.960 0.014 0.000 0.300 39 G C -1.565 173.440 174.900 0.175 0.000 1.370 39 G CA -0.571 44.550 45.100 0.036 0.000 1.170 39 G HN 0.572 nan 8.290 nan 0.000 0.594 40 K N 2.167 122.569 120.400 0.003 0.000 2.565 40 K HA 0.389 4.717 4.320 0.014 0.000 0.251 40 K C -1.882 174.859 176.600 0.235 0.000 0.956 40 K CA -0.869 55.490 56.287 0.120 0.000 0.809 40 K CB 2.104 34.522 32.500 -0.138 0.000 1.267 40 K HN 0.348 nan 8.250 nan 0.000 0.438 41 F N 6.672 126.789 119.950 0.278 0.000 2.411 41 F HA 0.440 4.975 4.527 0.014 0.000 0.355 41 F C -0.216 175.647 175.800 0.105 0.000 1.117 41 F CA -0.126 58.041 58.000 0.280 0.000 1.139 41 F CB 0.566 39.702 39.000 0.228 0.000 1.120 41 F HN 0.511 nan 8.300 nan 0.000 0.493 42 M N 4.970 124.406 119.600 -0.275 0.000 2.721 42 M HA 0.521 5.010 4.480 0.014 0.000 0.271 42 M C -1.726 174.417 176.300 -0.261 0.000 1.259 42 M CA -1.092 54.097 55.300 -0.185 0.000 0.835 42 M CB 2.308 34.848 32.600 -0.100 0.000 1.689 42 M HN 0.486 nan 8.290 nan 0.000 0.470 43 R N 1.204 121.609 120.500 -0.158 0.000 2.346 43 R HA 0.674 5.023 4.340 0.014 0.000 0.311 43 R C -1.394 174.847 176.300 -0.098 0.000 0.983 43 R CA -0.598 55.421 56.100 -0.135 0.000 0.880 43 R CB 1.175 31.418 30.300 -0.096 0.000 1.100 43 R HN 0.820 nan 8.270 nan 0.000 0.453 44 I N 5.306 125.826 120.570 -0.083 0.000 2.436 44 I HA -0.026 4.153 4.170 0.014 0.000 0.289 44 I C 0.372 176.450 176.117 -0.065 0.000 1.083 44 I CA -0.136 61.120 61.300 -0.073 0.000 1.372 44 I CB 0.586 38.567 38.000 -0.031 0.000 1.408 44 I HN 0.674 nan 8.210 nan 0.000 0.516 45 D N 4.550 124.905 120.400 -0.075 0.000 2.398 45 D HA -0.002 4.646 4.640 0.014 0.000 0.247 45 D C 0.756 177.050 176.300 -0.010 0.000 1.227 45 D CA -0.373 53.601 54.000 -0.044 0.000 0.980 45 D CB 0.702 41.471 40.800 -0.051 0.000 1.106 45 D HN 0.517 nan 8.370 nan 0.000 0.493 46 E N -0.748 119.468 120.200 0.026 0.000 2.106 46 E HA -0.184 4.175 4.350 0.014 0.000 0.192 46 E C 2.131 178.844 176.600 0.188 0.000 0.984 46 E CA 1.486 57.955 56.400 0.116 0.000 0.806 46 E CB -0.037 29.725 29.700 0.103 0.000 0.750 46 E HN 0.642 nan 8.360 nan 0.000 0.458 47 E N 0.828 121.054 120.200 0.043 0.000 2.051 47 E HA -0.189 4.170 4.350 0.014 0.000 0.192 47 E C 1.844 178.463 176.600 0.032 0.000 0.991 47 E CA 1.298 57.709 56.400 0.018 0.000 0.799 47 E CB -0.906 28.766 29.700 -0.045 0.000 0.748 47 E HN 0.187 nan 8.360 nan 0.000 0.449 48 L N 0.457 121.646 121.223 -0.056 0.000 2.079 48 L HA 0.090 4.438 4.340 0.014 0.000 0.210 48 L C 2.665 179.458 176.870 -0.129 0.000 1.081 48 L CA 2.336 57.068 54.840 -0.179 0.000 0.752 48 L CB -0.675 41.195 42.059 -0.316 0.000 0.896 48 L HN 0.341 nan 8.230 nan 0.000 0.433 49 A N -2.071 120.747 122.820 -0.003 0.000 2.016 49 A HA -0.151 4.177 4.320 0.014 0.000 0.217 49 A C 2.010 179.681 177.584 0.144 0.000 1.162 49 A CA 1.194 53.266 52.037 0.059 0.000 0.662 49 A CB -0.787 18.271 19.000 0.098 0.000 0.812 49 A HN 0.602 nan 8.150 nan 0.000 0.450 50 H N -0.166 118.980 119.070 0.128 0.000 2.293 50 H HA -0.089 4.476 4.556 0.015 0.000 0.300 50 H C 2.080 177.519 175.328 0.185 0.000 1.082 50 H CA 2.014 58.208 56.048 0.244 0.000 1.308 50 H CB -0.092 29.786 29.762 0.193 0.000 1.375 50 H HN 0.604 nan 8.280 nan 0.000 0.495 51 E N -0.846 119.458 120.200 0.173 0.000 2.051 51 E HA -0.237 4.122 4.350 0.014 0.000 0.192 51 E C 2.028 178.660 176.600 0.054 0.000 0.991 51 E CA 1.270 57.713 56.400 0.071 0.000 0.799 51 E CB -0.057 29.634 29.700 -0.015 0.000 0.748 51 E HN 0.483 nan 8.360 nan 0.000 0.449 52 H N -1.094 117.902 119.070 -0.124 0.000 2.422 52 H HA -0.157 4.407 4.556 0.014 0.000 0.298 52 H C 0.457 175.709 175.328 -0.126 0.000 1.098 52 H CA 1.481 57.404 56.048 -0.209 0.000 1.315 52 H CB 0.101 29.629 29.762 -0.390 0.000 1.382 52 H HN 0.180 nan 8.280 nan 0.000 0.523 53 Y N -0.921 119.439 120.300 0.100 0.000 2.696 53 Y HA 0.471 5.029 4.550 0.013 0.000 0.260 53 Y C 1.855 177.882 175.900 0.212 0.000 1.165 53 Y CA -0.055 58.143 58.100 0.164 0.000 1.189 53 Y CB -0.357 38.271 38.460 0.281 0.000 1.180 53 Y HN 0.303 nan 8.280 nan 0.000 0.538 54 A N 0.812 123.758 122.820 0.211 0.000 1.892 54 A HA -0.301 4.027 4.320 0.014 0.000 0.218 54 A C 2.177 179.742 177.584 -0.032 0.000 1.188 54 A CA 2.257 54.347 52.037 0.089 0.000 0.631 54 A CB -0.547 18.480 19.000 0.047 0.000 0.822 54 A HN 0.633 nan 8.150 nan 0.000 0.447 55 E N -1.128 119.018 120.200 -0.091 0.000 2.331 55 E HA -0.244 4.115 4.350 0.014 0.000 0.199 55 E C 0.987 177.424 176.600 -0.272 0.000 1.008 55 E CA 1.496 57.768 56.400 -0.213 0.000 0.843 55 E CB -0.453 29.070 29.700 -0.295 0.000 0.761 55 E HN 0.778 nan 8.360 nan 0.000 0.507 56 H N -0.150 118.957 119.070 0.063 0.000 2.549 56 H HA 0.167 4.732 4.556 0.014 0.000 0.279 56 H C 1.120 176.277 175.328 -0.285 0.000 1.018 56 H CA 0.488 56.530 56.048 -0.010 0.000 1.175 56 H CB 0.423 30.306 29.762 0.201 0.000 1.485 56 H HN 0.399 nan 8.280 nan 0.000 0.543 57 E N 1.630 121.540 120.200 -0.482 0.000 2.160 57 E HA -0.166 4.193 4.350 0.014 0.000 0.195 57 E C 1.593 177.777 176.600 -0.692 0.000 0.991 57 E CA 1.554 57.229 56.400 -1.209 0.000 0.810 57 E CB 0.307 29.539 29.700 -0.781 0.000 0.742 57 E HN 0.508 nan 8.360 nan 0.000 0.466 58 D N 0.294 120.473 120.400 -0.369 0.000 2.224 58 D HA -0.099 4.550 4.640 0.014 0.000 0.205 58 D C 0.844 177.009 176.300 -0.225 0.000 0.965 58 D CA 1.034 54.893 54.000 -0.234 0.000 0.852 58 D CB -0.529 40.180 40.800 -0.151 0.000 0.947 58 D HN 0.088 nan 8.370 nan 0.000 0.494 59 K N 1.546 121.762 120.400 -0.306 0.000 2.258 59 K HA 0.260 4.589 4.320 0.014 0.000 0.264 59 K C -1.729 174.602 176.600 -0.448 0.000 1.007 59 K CA -1.062 54.956 56.287 -0.448 0.000 0.941 59 K CB -0.383 31.613 32.500 -0.840 0.000 0.966 59 K HN -0.084 nan 8.250 nan 0.000 0.480 60 P HA -0.113 nan 4.420 nan 0.000 0.218 60 P C 0.836 178.103 177.300 -0.056 0.000 1.148 60 P CA 1.180 64.210 63.100 -0.117 0.000 0.822 60 P CB -0.112 31.587 31.700 -0.002 0.000 0.784 61 F N -4.051 115.925 119.950 0.043 0.000 2.789 61 F HA 0.247 4.784 4.527 0.016 0.000 0.300 61 F C 1.862 177.674 175.800 0.020 0.000 1.132 61 F CA -0.616 57.385 58.000 0.002 0.000 1.404 61 F CB -1.559 37.406 39.000 -0.058 0.000 1.114 61 F HN -0.221 nan 8.300 nan 0.000 0.584 62 F N 2.512 122.323 119.950 -0.232 0.000 2.043 62 F HA -0.254 4.282 4.527 0.015 0.000 0.297 62 F C 2.053 177.839 175.800 -0.022 0.000 1.118 62 F CA 2.132 60.062 58.000 -0.115 0.000 1.202 62 F CB -0.645 38.256 39.000 -0.165 0.000 0.965 62 F HN -0.074 nan 8.300 nan 0.000 0.482 63 D N -0.139 120.276 120.400 0.025 0.000 2.123 63 D HA -0.139 4.509 4.640 0.014 0.000 0.196 63 D C 2.433 178.688 176.300 -0.074 0.000 0.992 63 D CA 1.582 55.548 54.000 -0.058 0.000 0.833 63 D CB -1.024 39.819 40.800 0.070 0.000 0.954 63 D HN 0.459 nan 8.370 nan 0.000 0.455 64 G N 0.224 109.024 108.800 0.000 0.000 2.448 64 G HA2 -0.163 3.806 3.960 0.014 0.000 0.218 64 G HA3 -0.163 3.806 3.960 0.014 0.000 0.218 64 G C 1.598 176.533 174.900 0.057 0.000 1.135 64 G CA 0.213 45.336 45.100 0.038 0.000 0.784 64 G HN 0.221 nan 8.290 nan 0.000 0.543 65 L N 1.152 122.375 121.223 -0.001 0.000 2.056 65 L HA 0.006 4.354 4.340 0.014 0.000 0.207 65 L C 2.893 179.743 176.870 -0.033 0.000 1.078 65 L CA 1.881 56.702 54.840 -0.033 0.000 0.749 65 L CB -0.348 41.581 42.059 -0.217 0.000 0.901 65 L HN 0.133 nan 8.230 nan 0.000 0.433 66 V N -2.422 117.360 119.914 -0.220 0.000 2.667 66 V HA -0.153 3.976 4.120 0.014 0.000 0.252 66 V C 2.407 178.498 176.094 -0.004 0.000 1.065 66 V CA 1.946 64.156 62.300 -0.150 0.000 1.083 66 V CB -0.335 31.246 31.823 -0.404 0.000 0.692 66 V HN 0.599 nan 8.190 nan 0.000 0.468 67 S N -0.468 115.247 115.700 0.024 0.000 2.357 67 S HA -0.145 4.333 4.470 0.014 0.000 0.221 67 S C 1.881 176.573 174.600 0.153 0.000 1.031 67 S CA 1.469 59.716 58.200 0.078 0.000 0.982 67 S CB -0.681 62.564 63.200 0.076 0.000 0.853 67 S HN 0.744 nan 8.310 nan 0.000 0.458 68 F N 2.060 122.032 119.950 0.036 0.000 2.065 68 F HA -0.054 4.480 4.527 0.012 0.000 0.298 68 F C 1.867 177.688 175.800 0.034 0.000 1.112 68 F CA 1.417 59.445 58.000 0.047 0.000 1.212 68 F CB -0.946 38.089 39.000 0.058 0.000 0.975 68 F HN 0.293 nan 8.300 nan 0.000 0.476 69 I N 0.328 120.839 120.570 -0.097 0.000 2.830 69 I HA -0.147 4.031 4.170 0.014 0.000 0.263 69 I C 2.107 178.137 176.117 -0.145 0.000 1.230 69 I CA 1.722 62.885 61.300 -0.228 0.000 1.480 69 I CB -0.755 37.335 38.000 0.150 0.000 1.095 69 I HN 0.391 nan 8.210 nan 0.000 0.455 70 T N -3.526 110.992 114.554 -0.061 0.000 3.086 70 T HA 0.072 4.430 4.350 0.014 0.000 0.250 70 T C 1.593 176.266 174.700 -0.045 0.000 1.074 70 T CA 0.505 62.578 62.100 -0.045 0.000 0.988 70 T CB -0.567 68.302 68.868 0.001 0.000 0.988 70 T HN 0.347 nan 8.240 nan 0.000 0.530 71 S N 0.163 115.831 115.700 -0.054 0.000 2.593 71 S HA 0.541 5.020 4.470 0.014 0.000 0.217 71 S C 0.923 175.510 174.600 -0.021 0.000 0.966 71 S CA -0.092 58.110 58.200 0.003 0.000 0.914 71 S CB -0.139 63.117 63.200 0.092 0.000 0.776 71 S HN 0.910 nan 8.310 nan 0.000 0.523 72 G N 1.213 109.964 108.800 -0.083 0.000 2.489 72 G HA2 0.488 4.456 3.960 0.014 0.000 0.291 72 G HA3 0.488 4.456 3.960 0.014 0.000 0.291 72 G C -3.541 171.274 174.900 -0.142 0.000 1.487 72 G CA -1.065 43.991 45.100 -0.074 0.000 0.795 72 G HN 0.040 nan 8.290 nan 0.000 0.513 73 P HA 0.405 nan 4.420 nan 0.000 0.270 73 P C 0.173 177.257 177.300 -0.360 0.000 1.223 73 P CA -0.031 62.869 63.100 -0.333 0.000 0.785 73 P CB 1.384 32.779 31.700 -0.509 0.000 0.923 74 V N -1.893 117.771 119.914 -0.417 0.000 3.113 74 V HA 0.643 4.772 4.120 0.014 0.000 0.316 74 V C -0.945 175.051 176.094 -0.163 0.000 1.125 74 V CA -0.998 61.161 62.300 -0.235 0.000 1.026 74 V CB 1.937 33.672 31.823 -0.146 0.000 1.080 74 V HN 0.367 nan 8.190 nan 0.000 0.444 75 F N 2.153 122.045 119.950 -0.098 0.000 2.403 75 F HA 0.863 5.399 4.527 0.015 0.000 0.355 75 F C 0.218 176.028 175.800 0.017 0.000 1.119 75 F CA -0.921 57.112 58.000 0.055 0.000 1.007 75 F CB 0.690 39.809 39.000 0.198 0.000 1.194 75 F HN 0.970 nan 8.300 nan 0.000 0.443 76 A N 7.884 130.447 122.820 -0.428 0.000 2.292 76 A HA 0.862 5.190 4.320 0.014 0.000 0.319 76 A C -0.780 176.660 177.584 -0.240 0.000 1.206 76 A CA -0.524 51.345 52.037 -0.281 0.000 0.835 76 A CB 0.708 19.669 19.000 -0.065 0.000 1.164 76 A HN 0.830 nan 8.150 nan 0.000 0.505 77 M N 1.675 121.173 119.600 -0.171 0.000 2.575 77 M HA 0.539 5.027 4.480 0.014 0.000 0.284 77 M C -1.402 174.737 176.300 -0.268 0.000 1.253 77 M CA -0.734 54.426 55.300 -0.233 0.000 0.861 77 M CB 2.589 35.132 32.600 -0.095 0.000 1.733 77 M HN 0.332 nan 8.290 nan 0.000 0.462 78 V N 0.513 120.125 119.914 -0.504 0.000 2.709 78 V HA 0.544 4.673 4.120 0.014 0.000 0.308 78 V C -1.851 173.984 176.094 -0.431 0.000 1.062 78 V CA -0.529 61.545 62.300 -0.376 0.000 0.901 78 V CB 2.141 33.644 31.823 -0.533 0.000 1.003 78 V HN 0.856 nan 8.190 nan 0.000 0.425 79 W N 1.865 123.123 121.300 -0.070 0.000 2.883 79 W HA 0.681 5.350 4.660 0.016 0.000 0.335 79 W C -0.165 176.345 176.519 -0.016 0.000 1.083 79 W CA -0.274 57.057 57.345 -0.022 0.000 1.233 79 W CB 1.821 31.269 29.460 -0.021 0.000 1.412 79 W HN 0.543 nan 8.180 nan 0.000 0.490 80 E N 1.724 122.051 120.200 0.212 0.000 2.266 80 E HA 0.753 5.111 4.350 0.014 0.000 0.268 80 E C -0.218 176.451 176.600 0.116 0.000 0.879 80 E CA -0.752 55.704 56.400 0.093 0.000 0.762 80 E CB 2.011 31.705 29.700 -0.010 0.000 1.199 80 E HN 0.670 nan 8.360 nan 0.000 0.422 81 G N 1.097 109.932 108.800 0.060 0.000 2.352 81 G HA2 0.362 4.331 3.960 0.014 0.000 0.305 81 G HA3 0.362 4.331 3.960 0.014 0.000 0.305 81 G C -1.112 173.796 174.900 0.014 0.000 1.537 81 G CA -0.455 44.692 45.100 0.079 0.000 0.959 81 G HN 0.637 nan 8.290 nan 0.000 0.668 82 A N 0.408 123.191 122.820 -0.061 0.000 2.567 82 A HA 0.469 4.797 4.320 0.014 0.000 0.240 82 A C 1.107 178.709 177.584 0.030 0.000 1.053 82 A CA 1.738 53.735 52.037 -0.066 0.000 0.755 82 A CB -0.220 18.706 19.000 -0.122 0.000 0.978 82 A HN 2.289 nan 8.150 nan 0.000 0.507 83 D N 0.625 121.025 120.400 -0.000 0.000 2.701 83 D HA -0.206 4.443 4.640 0.014 0.000 0.235 83 D C 1.026 177.320 176.300 -0.010 0.000 1.155 83 D CA 1.445 55.442 54.000 -0.005 0.000 0.649 83 D CB -0.940 39.855 40.800 -0.009 0.000 1.050 83 D HN 0.863 nan 8.370 nan 0.000 0.425 84 A N -1.100 121.729 122.820 0.015 0.000 1.929 84 A HA -0.079 4.250 4.320 0.014 0.000 0.216 84 A C 2.336 179.925 177.584 0.009 0.000 1.176 84 A CA 1.831 53.886 52.037 0.030 0.000 0.628 84 A CB -0.321 18.724 19.000 0.074 0.000 0.816 84 A HN 0.442 nan 8.150 nan 0.000 0.444 85 T N -0.379 114.187 114.554 0.021 0.000 2.684 85 T HA -0.180 4.179 4.350 0.014 0.000 0.267 85 T C 2.084 176.745 174.700 -0.064 0.000 1.036 85 T CA 1.632 63.753 62.100 0.034 0.000 1.148 85 T CB -0.236 68.694 68.868 0.104 0.000 0.863 85 T HN 0.605 nan 8.240 nan 0.000 0.436 86 R N 0.472 120.850 120.500 -0.203 0.000 2.093 86 R HA -0.042 4.307 4.340 0.014 0.000 0.224 86 R C 2.376 178.507 176.300 -0.282 0.000 1.101 86 R CA 0.855 56.629 56.100 -0.543 0.000 0.979 86 R CB -0.104 29.786 30.300 -0.683 0.000 0.877 86 R HN 0.235 nan 8.270 nan 0.000 0.441 87 Q N 0.401 120.109 119.800 -0.154 0.000 2.135 87 Q HA -0.106 4.243 4.340 0.014 0.000 0.204 87 Q C 2.189 178.124 176.000 -0.107 0.000 0.981 87 Q CA 1.379 57.119 55.803 -0.104 0.000 0.856 87 Q CB -0.267 28.436 28.738 -0.059 0.000 0.902 87 Q HN 0.252 nan 8.270 nan 0.000 0.425 88 V N 1.193 121.045 119.914 -0.104 0.000 2.427 88 V HA -0.195 3.934 4.120 0.014 0.000 0.248 88 V C 2.305 178.346 176.094 -0.088 0.000 1.051 88 V CA 1.333 63.565 62.300 -0.114 0.000 1.048 88 V CB -0.364 31.389 31.823 -0.117 0.000 0.666 88 V HN 0.261 nan 8.190 nan 0.000 0.456 89 R N 0.074 120.535 120.500 -0.066 0.000 2.120 89 R HA -0.142 4.207 4.340 0.014 0.000 0.234 89 R C 2.173 178.459 176.300 -0.023 0.000 1.123 89 R CA 1.272 57.363 56.100 -0.015 0.000 0.975 89 R CB -0.437 29.924 30.300 0.102 0.000 0.866 89 R HN 0.639 nan 8.270 nan 0.000 0.446 90 Q N 0.096 119.861 119.800 -0.058 0.000 2.137 90 Q HA 0.059 4.408 4.340 0.014 0.000 0.198 90 Q C 2.222 178.199 176.000 -0.039 0.000 0.960 90 Q CA 0.658 56.436 55.803 -0.042 0.000 0.847 90 Q CB 0.028 28.733 28.738 -0.056 0.000 0.915 90 Q HN 0.255 nan 8.270 nan 0.000 0.448 91 L N -0.116 121.072 121.223 -0.058 0.000 2.201 91 L HA -0.128 4.220 4.340 0.014 0.000 0.212 91 L C 2.232 179.082 176.870 -0.034 0.000 1.105 91 L CA 0.893 55.701 54.840 -0.055 0.000 0.775 91 L CB -0.165 41.841 42.059 -0.089 0.000 0.913 91 L HN 0.327 nan 8.230 nan 0.000 0.440 92 M N -1.257 118.323 119.600 -0.033 0.000 2.394 92 M HA 0.137 4.625 4.480 0.014 0.000 0.266 92 M C 1.274 177.577 176.300 0.006 0.000 1.098 92 M CA 0.729 56.021 55.300 -0.013 0.000 1.149 92 M CB 0.042 32.627 32.600 -0.025 0.000 1.369 92 M HN 0.364 nan 8.290 nan 0.000 0.450 93 G N 0.752 109.553 108.800 0.002 0.000 2.698 93 G HA2 -0.177 3.792 3.960 0.014 0.000 0.233 93 G HA3 -0.177 3.792 3.960 0.014 0.000 0.233 93 G C -0.316 174.593 174.900 0.015 0.000 1.352 93 G CA -0.515 44.590 45.100 0.009 0.000 0.879 93 G HN 0.697 nan 8.290 nan 0.000 0.567 94 A N -0.821 122.007 122.820 0.013 0.000 2.498 94 A HA 0.573 4.902 4.320 0.014 0.000 0.239 94 A C 1.800 179.390 177.584 0.011 0.000 1.068 94 A CA 1.436 53.480 52.037 0.012 0.000 0.766 94 A CB 0.007 19.011 19.000 0.006 0.000 1.003 94 A HN 1.698 nan 8.150 nan 0.000 0.497 95 T N 0.991 115.550 114.554 0.009 0.000 2.653 95 T HA -0.154 4.205 4.350 0.014 0.000 0.268 95 T C 0.813 175.508 174.700 -0.009 0.000 1.035 95 T CA 1.999 64.102 62.100 0.005 0.000 1.154 95 T CB -0.287 68.578 68.868 -0.005 0.000 0.862 95 T HN 0.775 nan 8.240 nan 0.000 0.441 96 D N 0.710 121.097 120.400 -0.022 0.000 2.336 96 D HA 0.401 5.050 4.640 0.014 0.000 0.249 96 D C 0.860 177.153 176.300 -0.011 0.000 1.213 96 D CA -0.084 53.899 54.000 -0.028 0.000 0.870 96 D CB 1.135 41.911 40.800 -0.040 0.000 1.076 96 D HN 0.201 nan 8.370 nan 0.000 0.483 97 A N 4.060 126.879 122.820 -0.001 0.000 2.067 97 A HA -0.165 4.164 4.320 0.014 0.000 0.219 97 A C 1.825 179.411 177.584 0.002 0.000 1.158 97 A CA 1.019 53.063 52.037 0.012 0.000 0.661 97 A CB -0.243 18.776 19.000 0.031 0.000 0.801 97 A HN 0.690 nan 8.150 nan 0.000 0.452 98 Q N -1.337 118.458 119.800 -0.008 0.000 2.500 98 Q HA -0.140 4.209 4.340 0.014 0.000 0.213 98 Q C 0.681 176.674 176.000 -0.011 0.000 0.974 98 Q CA 1.198 56.994 55.803 -0.012 0.000 0.918 98 Q CB 0.015 28.742 28.738 -0.018 0.000 0.980 98 Q HN 0.674 nan 8.270 nan 0.000 0.505 99 D N -1.175 119.220 120.400 -0.010 0.000 2.469 99 D HA 0.172 4.821 4.640 0.014 0.000 0.213 99 D C -0.521 175.777 176.300 -0.004 0.000 1.135 99 D CA -0.063 53.933 54.000 -0.008 0.000 0.834 99 D CB 0.521 41.316 40.800 -0.009 0.000 1.009 99 D HN 0.156 nan 8.370 nan 0.000 0.507 100 A N 0.487 123.306 122.820 -0.001 0.000 2.407 100 A HA 0.628 4.957 4.320 0.014 0.000 0.248 100 A C 0.465 178.048 177.584 -0.003 0.000 1.082 100 A CA -0.028 52.011 52.037 0.003 0.000 0.785 100 A CB 0.401 19.408 19.000 0.011 0.000 1.020 100 A HN 0.243 nan 8.150 nan 0.000 0.489 101 A N 3.192 126.010 122.820 -0.004 0.000 2.316 101 A HA 0.659 4.987 4.320 0.014 0.000 0.284 101 A C -2.457 175.117 177.584 -0.016 0.000 1.115 101 A CA -1.609 50.422 52.037 -0.010 0.000 0.812 101 A CB -0.273 18.722 19.000 -0.008 0.000 1.064 101 A HN 0.622 nan 8.150 nan 0.000 0.489 102 P HA 0.325 nan 4.420 nan 0.000 0.269 102 P C 1.056 178.336 177.300 -0.034 0.000 1.209 102 P CA 1.556 64.634 63.100 -0.036 0.000 0.776 102 P CB 0.831 32.508 31.700 -0.039 0.000 0.876 103 G N 1.008 109.782 108.800 -0.043 0.000 2.308 103 G HA2 -0.217 3.752 3.960 0.014 0.000 0.221 103 G HA3 -0.217 3.752 3.960 0.014 0.000 0.221 103 G C 0.396 175.286 174.900 -0.016 0.000 1.032 103 G CA 0.300 45.382 45.100 -0.031 0.000 0.623 103 G HN 0.846 nan 8.290 nan 0.000 0.506 104 T N -0.596 113.953 114.554 -0.009 0.000 2.849 104 T HA 0.687 5.045 4.350 0.014 0.000 0.284 104 T C 1.720 176.448 174.700 0.046 0.000 1.004 104 T CA -0.031 62.075 62.100 0.010 0.000 1.021 104 T CB 1.542 70.415 68.868 0.008 0.000 1.013 104 T HN 0.288 nan 8.240 nan 0.000 0.527 105 I N 0.373 120.991 120.570 0.080 0.000 2.286 105 I HA -0.142 4.037 4.170 0.014 0.000 0.248 105 I C 3.012 179.253 176.117 0.208 0.000 1.115 105 I CA 1.336 62.748 61.300 0.188 0.000 1.392 105 I CB -0.282 37.785 38.000 0.111 0.000 1.065 105 I HN 0.657 nan 8.210 nan 0.000 0.418 106 R N 0.196 120.760 120.500 0.107 0.000 2.127 106 R HA 0.016 4.365 4.340 0.014 0.000 0.217 106 R C 2.413 178.749 176.300 0.061 0.000 1.074 106 R CA 1.031 57.188 56.100 0.095 0.000 0.991 106 R CB -0.501 29.835 30.300 0.060 0.000 0.895 106 R HN 0.391 nan 8.270 nan 0.000 0.450 107 G N 0.926 109.743 108.800 0.027 0.000 2.422 107 G HA2 -0.226 3.742 3.960 0.014 0.000 0.218 107 G HA3 -0.226 3.742 3.960 0.014 0.000 0.218 107 G C 0.800 175.675 174.900 -0.042 0.000 1.140 107 G CA 0.838 45.935 45.100 -0.006 0.000 0.775 107 G HN 0.187 nan 8.290 nan 0.000 0.545 108 D N -0.911 119.443 120.400 -0.077 0.000 2.213 108 D HA 0.036 4.684 4.640 0.014 0.000 0.205 108 D C 1.365 177.451 176.300 -0.357 0.000 0.961 108 D CA 0.755 54.596 54.000 -0.266 0.000 0.853 108 D CB 0.056 40.590 40.800 -0.443 0.000 0.967 108 D HN 0.442 nan 8.370 nan 0.000 0.496 109 Y N -0.454 119.851 120.300 0.009 0.000 2.423 109 Y HA 0.391 4.938 4.550 -0.005 0.000 0.257 109 Y C 1.248 177.163 175.900 0.025 0.000 1.087 109 Y CA -0.168 57.943 58.100 0.018 0.000 1.258 109 Y CB 1.160 39.633 38.460 0.022 0.000 1.237 109 Y HN -0.179 nan 8.280 nan 0.000 0.517 110 G N -0.447 108.439 108.800 0.143 0.000 2.533 110 G HA2 0.398 4.366 3.960 0.014 0.000 0.304 110 G HA3 0.398 4.366 3.960 0.014 0.000 0.304 110 G C -0.901 174.030 174.900 0.052 0.000 1.263 110 G CA -0.550 44.611 45.100 0.102 0.000 0.964 110 G HN -0.031 nan 8.290 nan 0.000 0.479 111 N N -0.342 118.381 118.700 0.039 0.000 2.545 111 N HA 0.237 4.985 4.740 0.014 0.000 0.283 111 N C -1.431 174.075 175.510 -0.006 0.000 1.596 111 N CA -0.322 52.735 53.050 0.011 0.000 0.862 111 N CB 0.768 39.259 38.487 0.006 0.000 1.422 111 N HN 0.526 nan 8.380 nan 0.000 0.489 112 D N -1.222 119.177 120.400 -0.003 0.000 2.622 112 D HA 0.226 4.874 4.640 0.014 0.000 0.255 112 D C -0.036 176.246 176.300 -0.031 0.000 1.246 112 D CA -0.562 53.418 54.000 -0.033 0.000 0.795 112 D CB 1.172 41.944 40.800 -0.046 0.000 1.369 112 D HN -0.065 nan 8.370 nan 0.000 0.425 113 L N 1.079 122.261 121.223 -0.069 0.000 2.388 113 L HA 0.510 4.858 4.340 0.014 0.000 0.209 113 L C 1.710 178.519 176.870 -0.102 0.000 1.061 113 L CA 1.896 56.685 54.840 -0.086 0.000 0.834 113 L CB -0.375 41.609 42.059 -0.124 0.000 1.029 113 L HN 0.567 nan 8.230 nan 0.000 0.473 114 G N -1.434 107.287 108.800 -0.132 0.000 2.395 114 G HA2 -0.177 3.792 3.960 0.014 0.000 0.214 114 G HA3 -0.177 3.792 3.960 0.014 0.000 0.214 114 G C -0.028 174.765 174.900 -0.178 0.000 1.177 114 G CA 0.260 45.264 45.100 -0.161 0.000 0.794 114 G HN 0.483 nan 8.290 nan 0.000 0.532 115 H N 1.121 119.944 119.070 -0.411 0.000 2.923 115 H HA 0.238 4.802 4.556 0.014 0.000 0.251 115 H C 0.350 175.658 175.328 -0.034 0.000 1.741 115 H CA -0.679 55.186 56.048 -0.305 0.000 1.387 115 H CB -0.016 29.593 29.762 -0.256 0.000 1.740 115 H HN 0.457 nan 8.280 nan 0.000 0.544 116 N N 2.565 121.342 118.700 0.129 0.000 2.351 116 N HA 0.085 4.834 4.740 0.014 0.000 0.254 116 N C 0.452 176.042 175.510 0.132 0.000 1.241 116 N CA -0.263 52.855 53.050 0.114 0.000 0.883 116 N CB 0.102 38.633 38.487 0.073 0.000 1.202 116 N HN 0.541 nan 8.380 nan 0.000 0.512 117 L N -1.668 119.648 121.223 0.154 0.000 2.888 117 L HA -0.248 4.101 4.340 0.014 0.000 0.410 117 L C 0.119 177.042 176.870 0.090 0.000 0.695 117 L CA 1.863 56.768 54.840 0.108 0.000 3.192 117 L CB -1.177 40.932 42.059 0.082 0.000 0.613 117 L HN 0.504 nan 8.230 nan 0.000 0.765 118 I N -2.158 118.475 120.570 0.104 0.000 2.947 118 I HA 0.548 4.726 4.170 0.014 0.000 0.301 118 I C -1.150 175.047 176.117 0.134 0.000 1.453 118 I CA -0.706 60.643 61.300 0.081 0.000 0.984 118 I CB 2.239 40.250 38.000 0.019 0.000 1.333 118 I HN 0.161 nan 8.210 nan 0.000 0.475 119 H N 3.499 122.580 119.070 0.019 0.000 2.637 119 H HA 0.872 5.436 4.556 0.014 0.000 0.363 119 H C -0.976 174.346 175.328 -0.011 0.000 1.131 119 H CA -0.058 56.035 56.048 0.075 0.000 1.183 119 H CB 2.271 32.150 29.762 0.195 0.000 1.637 119 H HN 0.939 nan 8.280 nan 0.000 0.531 120 G N 1.665 110.060 108.800 -0.675 0.000 2.659 120 G HA2 0.407 4.375 3.960 0.014 0.000 0.296 120 G HA3 0.407 4.375 3.960 0.014 0.000 0.296 120 G C -1.192 173.464 174.900 -0.408 0.000 1.369 120 G CA -0.908 43.977 45.100 -0.358 0.000 0.937 120 G HN 0.681 nan 8.290 nan 0.000 0.485 121 S N 0.298 116.019 115.700 0.035 0.000 2.572 121 S HA 0.208 4.687 4.470 0.014 0.000 0.279 121 S C -0.103 174.568 174.600 0.119 0.000 1.341 121 S CA -0.231 58.090 58.200 0.202 0.000 1.043 121 S CB 1.367 64.740 63.200 0.287 0.000 0.887 121 S HN 0.630 nan 8.310 nan 0.000 0.516 122 D N 1.379 121.860 120.400 0.136 0.000 2.336 122 D HA 0.056 4.705 4.640 0.014 0.000 0.249 122 D C 1.552 177.904 176.300 0.088 0.000 1.213 122 D CA -0.394 53.663 54.000 0.094 0.000 0.870 122 D CB 0.311 41.145 40.800 0.057 0.000 1.076 122 D HN 0.690 nan 8.370 nan 0.000 0.483 123 H N 2.580 121.678 119.070 0.046 0.000 2.489 123 H HA -0.061 4.504 4.556 0.015 0.000 0.293 123 H C 0.708 176.061 175.328 0.042 0.000 1.066 123 H CA 0.869 56.943 56.048 0.044 0.000 1.305 123 H CB 0.048 29.829 29.762 0.031 0.000 1.386 123 H HN 0.506 nan 8.280 nan 0.000 0.551 124 E N 0.647 120.586 120.200 -0.435 0.000 2.435 124 E HA -0.021 4.337 4.350 0.014 0.000 0.195 124 E C -0.126 176.416 176.600 -0.096 0.000 1.029 124 E CA 0.174 56.409 56.400 -0.274 0.000 0.865 124 E CB 0.275 29.770 29.700 -0.340 0.000 0.833 124 E HN 0.406 nan 8.360 nan 0.000 0.510 125 D N 1.132 121.504 120.400 -0.046 0.000 2.396 125 D HA 0.016 4.665 4.640 0.014 0.000 0.225 125 D C -0.752 175.566 176.300 0.031 0.000 1.121 125 D CA -0.388 53.616 54.000 0.007 0.000 0.853 125 D CB 0.641 41.460 40.800 0.032 0.000 1.043 125 D HN -0.209 nan 8.370 nan 0.000 0.500 126 E N 2.672 122.887 120.200 0.025 0.000 2.406 126 E HA 0.305 4.664 4.350 0.014 0.000 0.258 126 E C 1.103 177.728 176.600 0.042 0.000 1.043 126 E CA 1.002 57.423 56.400 0.035 0.000 0.929 126 E CB 0.130 29.845 29.700 0.025 0.000 0.969 126 E HN 0.667 nan 8.360 nan 0.000 0.462 127 G N 3.170 112.002 108.800 0.053 0.000 2.136 127 G HA2 -0.312 3.656 3.960 0.014 0.000 0.242 127 G HA3 -0.312 3.656 3.960 0.014 0.000 0.242 127 G C 0.958 175.900 174.900 0.071 0.000 0.989 127 G CA 0.670 45.803 45.100 0.056 0.000 0.682 127 G HN 0.785 nan 8.290 nan 0.000 0.522 128 A N 1.149 124.022 122.820 0.089 0.000 1.873 128 A HA 0.004 4.333 4.320 0.014 0.000 0.215 128 A C 2.310 179.987 177.584 0.155 0.000 1.186 128 A CA 2.259 54.369 52.037 0.121 0.000 0.616 128 A CB -0.590 18.494 19.000 0.140 0.000 0.823 128 A HN 1.226 nan 8.150 nan 0.000 0.442 129 N N 0.943 119.738 118.700 0.158 0.000 2.011 129 N HA -0.268 4.481 4.740 0.014 0.000 0.199 129 N C 1.319 176.907 175.510 0.131 0.000 1.047 129 N CA 2.327 55.479 53.050 0.170 0.000 0.863 129 N CB -1.082 37.493 38.487 0.146 0.000 1.056 129 N HN 0.671 nan 8.380 nan 0.000 0.427 130 E N -0.204 120.051 120.200 0.092 0.000 2.070 130 E HA -0.211 4.147 4.350 0.014 0.000 0.197 130 E C 2.229 178.866 176.600 0.062 0.000 1.004 130 E CA 1.168 57.608 56.400 0.067 0.000 0.805 130 E CB -0.189 29.541 29.700 0.050 0.000 0.744 130 E HN 0.434 nan 8.360 nan 0.000 0.451 131 R N 1.095 121.634 120.500 0.064 0.000 2.081 131 R HA -0.179 4.169 4.340 0.014 0.000 0.235 131 R C 1.958 178.287 176.300 0.048 0.000 1.131 131 R CA 1.713 57.844 56.100 0.052 0.000 0.960 131 R CB 0.019 30.350 30.300 0.052 0.000 0.856 131 R HN 0.255 nan 8.270 nan 0.000 0.436 132 E N 0.341 120.581 120.200 0.066 0.000 2.046 132 E HA -0.163 4.196 4.350 0.014 0.000 0.190 132 E C 2.221 178.728 176.600 -0.155 0.000 0.982 132 E CA 1.172 57.557 56.400 -0.025 0.000 0.800 132 E CB -0.250 29.464 29.700 0.024 0.000 0.756 132 E HN 0.343 nan 8.360 nan 0.000 0.449 133 I N 2.044 122.604 120.570 -0.016 0.000 2.091 133 I HA -0.367 3.812 4.170 0.014 0.000 0.240 133 I C 2.689 178.887 176.117 0.135 0.000 1.046 133 I CA 1.552 62.904 61.300 0.086 0.000 1.306 133 I CB -0.440 37.611 38.000 0.085 0.000 1.018 133 I HN 0.105 nan 8.210 nan 0.000 0.404 134 A N 0.053 122.920 122.820 0.078 0.000 1.978 134 A HA -0.217 4.111 4.320 0.014 0.000 0.220 134 A C 2.222 179.824 177.584 0.031 0.000 1.170 134 A CA 1.624 53.698 52.037 0.063 0.000 0.636 134 A CB -0.726 18.296 19.000 0.036 0.000 0.810 134 A HN 0.412 nan 8.150 nan 0.000 0.448 135 L N -1.914 119.307 121.223 -0.002 0.000 2.027 135 L HA 0.011 4.360 4.340 0.014 0.000 0.206 135 L C 2.114 178.866 176.870 -0.195 0.000 1.074 135 L CA 1.950 56.726 54.840 -0.106 0.000 0.745 135 L CB -0.502 41.472 42.059 -0.142 0.000 0.898 135 L HN 0.387 nan 8.230 nan 0.000 0.433 136 F N -2.301 117.512 119.950 -0.228 0.000 2.473 136 F HA 0.132 4.669 4.527 0.017 0.000 0.294 136 F C 0.483 176.101 175.800 -0.303 0.000 1.103 136 F CA 0.055 57.891 58.000 -0.274 0.000 1.442 136 F CB 0.150 38.946 39.000 -0.340 0.000 1.097 136 F HN -0.164 nan 8.300 nan 0.000 0.547 137 F N 0.084 120.076 119.950 0.070 0.000 2.507 137 F HA 0.286 4.821 4.527 0.013 0.000 0.325 137 F C 0.146 175.952 175.800 0.011 0.000 1.116 137 F CA -1.369 56.657 58.000 0.044 0.000 0.930 137 F CB 0.817 39.851 39.000 0.056 0.000 1.146 137 F HN -0.305 nan 8.300 nan 0.000 0.447 138 D N 1.888 122.381 120.400 0.155 0.000 2.344 138 D HA 0.051 4.699 4.640 0.014 0.000 0.244 138 D C 0.318 176.692 176.300 0.123 0.000 1.134 138 D CA 0.102 54.159 54.000 0.096 0.000 0.930 138 D CB 1.197 42.024 40.800 0.046 0.000 1.175 138 D HN 0.542 nan 8.370 nan 0.000 0.437 139 D N 0.063 120.510 120.400 0.079 0.000 2.348 139 D HA -0.132 4.517 4.640 0.014 0.000 0.216 139 D C 1.241 177.579 176.300 0.062 0.000 0.970 139 D CA 0.580 54.620 54.000 0.067 0.000 0.889 139 D CB -0.126 40.700 40.800 0.043 0.000 0.912 139 D HN 0.522 nan 8.370 nan 0.000 0.524 140 D N 0.480 120.917 120.400 0.062 0.000 2.347 140 D HA -0.119 4.530 4.640 0.014 0.000 0.215 140 D C 1.084 177.426 176.300 0.070 0.000 0.976 140 D CA 0.656 54.687 54.000 0.052 0.000 0.884 140 D CB -0.175 40.647 40.800 0.036 0.000 0.915 140 D HN 0.252 nan 8.370 nan 0.000 0.526 141 E N 0.063 120.332 120.200 0.116 0.000 2.481 141 E HA 0.177 4.536 4.350 0.014 0.000 0.198 141 E C 0.336 177.032 176.600 0.159 0.000 1.027 141 E CA -0.253 56.245 56.400 0.163 0.000 0.900 141 E CB 0.522 30.368 29.700 0.244 0.000 0.993 141 E HN 0.323 nan 8.360 nan 0.000 0.482 142 L N 1.920 123.198 121.223 0.092 0.000 2.371 142 L HA 0.260 4.608 4.340 0.014 0.000 0.272 142 L C -0.158 176.730 176.870 0.030 0.000 1.124 142 L CA -0.677 54.165 54.840 0.005 0.000 0.816 142 L CB 1.237 43.283 42.059 -0.022 0.000 1.129 142 L HN -0.112 nan 8.230 nan 0.000 0.448 143 V N 1.493 121.431 119.914 0.041 0.000 2.448 143 V HA 0.215 4.343 4.120 0.014 0.000 0.295 143 V C -0.849 175.379 176.094 0.223 0.000 1.025 143 V CA -0.703 61.648 62.300 0.085 0.000 0.859 143 V CB 1.852 33.669 31.823 -0.011 0.000 0.988 143 V HN 0.627 nan 8.190 nan 0.000 0.431 144 D N 6.294 126.802 120.400 0.181 0.000 2.428 144 D HA 0.464 5.113 4.640 0.014 0.000 0.221 144 D C -0.475 175.995 176.300 0.282 0.000 1.123 144 D CA 0.079 54.184 54.000 0.175 0.000 0.869 144 D CB 0.554 41.404 40.800 0.084 0.000 1.032 144 D HN 0.573 nan 8.370 nan 0.000 0.506 145 W N 0.552 121.839 121.300 -0.021 0.000 3.062 145 W HA 0.498 5.164 4.660 0.010 0.000 0.336 145 W C -1.375 175.143 176.519 -0.003 0.000 1.224 145 W CA -1.090 56.248 57.345 -0.011 0.000 1.159 145 W CB 0.675 30.128 29.460 -0.012 0.000 1.454 145 W HN -0.059 nan 8.180 nan 0.000 0.569 146 D N 2.252 122.662 120.400 0.016 0.000 2.329 146 D HA 0.218 4.867 4.640 0.014 0.000 0.232 146 D C -0.213 175.972 176.300 -0.190 0.000 1.088 146 D CA -0.365 53.538 54.000 -0.163 0.000 0.835 146 D CB 1.571 42.352 40.800 -0.032 0.000 1.078 146 D HN 0.203 nan 8.370 nan 0.000 0.495 147 R N 2.602 122.795 120.500 -0.511 0.000 2.235 147 R HA 0.057 4.405 4.340 0.014 0.000 0.338 147 R C 0.097 176.355 176.300 -0.071 0.000 1.087 147 R CA -0.454 55.455 56.100 -0.319 0.000 0.948 147 R CB 0.401 30.358 30.300 -0.573 0.000 1.099 147 R HN 0.265 nan 8.270 nan 0.000 0.483 148 D N 3.664 124.089 120.400 0.043 0.000 2.190 148 D HA -0.202 4.446 4.640 0.014 0.000 0.200 148 D C 1.444 177.794 176.300 0.083 0.000 0.992 148 D CA 1.654 55.690 54.000 0.060 0.000 0.854 148 D CB 0.096 40.953 40.800 0.095 0.000 0.936 148 D HN 0.671 nan 8.370 nan 0.000 0.462 149 A N 0.536 123.424 122.820 0.113 0.000 2.121 149 A HA -0.086 4.243 4.320 0.014 0.000 0.218 149 A C 2.311 179.960 177.584 0.108 0.000 1.154 149 A CA 0.965 53.098 52.037 0.160 0.000 0.679 149 A CB -0.370 18.717 19.000 0.145 0.000 0.795 149 A HN 0.088 nan 8.150 nan 0.000 0.458 150 S N 0.010 115.745 115.700 0.058 0.000 2.421 150 S HA -0.288 4.190 4.470 0.014 0.000 0.239 150 S C 2.102 176.742 174.600 0.068 0.000 1.054 150 S CA 1.484 59.742 58.200 0.098 0.000 1.035 150 S CB -0.381 62.869 63.200 0.083 0.000 0.840 150 S HN 0.870 nan 8.310 nan 0.000 0.475 151 A N -0.685 122.109 122.820 -0.044 0.000 2.066 151 A HA -0.003 4.326 4.320 0.014 0.000 0.218 151 A C 1.619 178.908 177.584 -0.491 0.000 1.157 151 A CA 0.765 52.651 52.037 -0.251 0.000 0.670 151 A CB -0.572 18.237 19.000 -0.317 0.000 0.804 151 A HN 0.730 nan 8.150 nan 0.000 0.453 152 W N -1.385 119.915 121.300 0.000 0.000 2.996 152 W HA 0.151 4.820 4.660 0.015 0.000 0.270 152 W C 1.781 178.251 176.519 -0.082 0.000 1.280 152 W CA 0.272 57.601 57.345 -0.026 0.000 1.549 152 W CB 0.222 29.667 29.460 -0.024 0.000 1.079 152 W HN 0.052 nan 8.180 nan 0.000 0.629 153 V N -0.814 119.100 119.914 -0.001 0.000 2.453 153 V HA -0.133 3.996 4.120 0.014 0.000 0.247 153 V C 0.053 175.890 176.094 -0.427 0.000 1.048 153 V CA 1.278 63.398 62.300 -0.300 0.000 1.049 153 V CB -0.829 30.594 31.823 -0.667 0.000 0.672 153 V HN -0.027 nan 8.190 nan 0.000 0.457 154 Y N -1.122 119.176 120.300 -0.003 0.000 2.570 154 Y HA 0.553 5.113 4.550 0.017 0.000 0.345 154 Y C 0.358 176.221 175.900 -0.062 0.000 1.014 154 Y CA -1.384 56.699 58.100 -0.029 0.000 1.063 154 Y CB 1.050 39.484 38.460 -0.043 0.000 1.272 154 Y HN -0.065 nan 8.280 nan 0.000 0.477 155 E N 0.000 120.270 120.200 0.116 0.000 2.725 155 E HA 0.000 4.359 4.350 0.014 0.000 0.291 155 E CA 0.000 56.412 56.400 0.021 0.000 0.976 155 E CB 0.000 29.717 29.700 0.029 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440