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 1ye9_1_J DATA FIRST_RESID 75 DATA SEQUENCE SENYALTTNQ GVRIADDQNS LRAGSRGPTL LEDFILREKI THFDHERIPE DATA SEQUENCE RIVHARGSAA HGYFQPYKSL SDITKADFLS DPNKITPVFV RFSTVQGGAG DATA SEQUENCE SADTVRDIRG FATKFYTEEG IFDLVGNNTP IFFIQDAHKF PDFVHAVKPE DATA SEQUENCE PHWAIPQGQS AHDTFWDYVS LQPETLHNVM WAMSDRGIPR SYRTMEGFGI DATA SEQUENCE HTFRLINAEG KATFVRFHWK PLA 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 75 S HA 0.000 nan 4.470 nan 0.000 0.327 75 S C 0.000 174.571 174.600 -0.048 0.000 1.055 75 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 75 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 76 E N 2.904 123.063 120.200 -0.068 0.000 2.810 76 E HA 0.371 4.721 4.350 -0.000 0.000 0.214 76 E C -0.476 175.894 176.600 -0.383 0.000 0.980 76 E CA 0.092 56.374 56.400 -0.196 0.000 1.159 76 E CB -0.882 28.712 29.700 -0.177 0.000 1.047 76 E HN 0.544 nan 8.360 nan 0.000 0.484 77 N N 1.492 120.063 118.700 -0.215 0.000 2.637 77 N HA -0.249 4.491 4.740 -0.000 0.000 0.287 77 N C -1.199 174.138 175.510 -0.288 0.000 1.130 77 N CA 0.445 53.376 53.050 -0.198 0.000 0.764 77 N CB -0.769 37.626 38.487 -0.153 0.000 0.935 77 N HN 0.213 nan 8.380 nan 0.000 0.558 78 Y N 0.054 120.350 120.300 -0.007 0.000 2.528 78 Y HA 0.605 5.155 4.550 -0.000 0.000 0.335 78 Y C 0.716 176.612 175.900 -0.006 0.000 1.093 78 Y CA -0.769 57.327 58.100 -0.006 0.000 1.134 78 Y CB 1.036 39.492 38.460 -0.007 0.000 1.253 78 Y HN 0.358 nan 8.280 nan 0.000 0.478 79 A N 1.788 124.719 122.820 0.184 0.000 2.445 79 A HA 0.355 4.675 4.320 -0.000 0.000 0.242 79 A C -0.713 176.916 177.584 0.075 0.000 1.075 79 A CA -0.407 51.687 52.037 0.096 0.000 0.777 79 A CB -0.014 19.028 19.000 0.070 0.000 1.013 79 A HN 0.660 nan 8.150 nan 0.000 0.493 80 L N 2.981 124.230 121.223 0.044 0.000 2.360 80 L HA 0.521 4.860 4.340 -0.000 0.000 0.276 80 L C 0.613 177.492 176.870 0.014 0.000 1.121 80 L CA 1.214 56.068 54.840 0.022 0.000 0.845 80 L CB 0.238 42.304 42.059 0.011 0.000 1.143 80 L HN 0.933 nan 8.230 nan 0.000 0.452 81 T N 0.260 114.817 114.554 0.005 0.000 2.841 81 T HA 0.614 4.964 4.350 -0.000 0.000 0.296 81 T C 0.035 174.740 174.700 0.007 0.000 1.166 81 T CA -0.249 61.856 62.100 0.010 0.000 1.007 81 T CB 1.051 69.922 68.868 0.006 0.000 1.253 81 T HN 0.766 nan 8.240 nan 0.000 0.511 82 T N 0.130 114.705 114.554 0.035 0.000 2.813 82 T HA 0.237 4.587 4.350 -0.000 0.000 0.297 82 T C 1.066 175.778 174.700 0.019 0.000 1.036 82 T CA -0.607 61.523 62.100 0.049 0.000 1.044 82 T CB 0.052 69.000 68.868 0.133 0.000 0.993 82 T HN 0.556 nan 8.240 nan 0.000 0.535 83 N N 0.951 119.656 118.700 0.008 0.000 2.588 83 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 83 N C 1.218 176.726 175.510 -0.003 0.000 1.094 83 N CA 0.643 53.683 53.050 -0.016 0.000 0.921 83 N CB -0.093 38.382 38.487 -0.021 0.000 0.959 83 N HN 0.602 nan 8.380 nan 0.000 0.448 84 Q N -0.726 119.085 119.800 0.018 0.000 2.220 84 Q HA 0.205 4.545 4.340 -0.000 0.000 0.205 84 Q C 0.741 176.745 176.000 0.007 0.000 0.865 84 Q CA -0.021 55.788 55.803 0.009 0.000 0.960 84 Q CB 0.543 29.287 28.738 0.010 0.000 1.097 84 Q HN 0.338 nan 8.270 nan 0.000 0.493 85 G N 0.829 109.633 108.800 0.007 0.000 2.147 85 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 85 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 85 G C 0.034 174.948 174.900 0.023 0.000 1.005 85 G CA 0.171 45.271 45.100 0.001 0.000 0.713 85 G HN 0.233 nan 8.290 nan 0.000 0.515 86 V N 0.929 120.874 119.914 0.051 0.000 2.432 86 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 86 V C 1.250 177.383 176.094 0.065 0.000 1.043 86 V CA -0.611 61.734 62.300 0.076 0.000 0.925 86 V CB 1.211 33.122 31.823 0.146 0.000 0.985 86 V HN 0.428 nan 8.190 nan 0.000 0.466 87 R N 4.263 124.793 120.500 0.050 0.000 2.491 87 R HA 0.390 4.730 4.340 -0.000 0.000 0.283 87 R C -0.471 175.846 176.300 0.029 0.000 1.072 87 R CA -0.058 56.063 56.100 0.035 0.000 1.048 87 R CB 0.547 30.866 30.300 0.032 0.000 0.983 87 R HN 0.582 nan 8.270 nan 0.000 0.450 88 I N 2.117 122.693 120.570 0.011 0.000 2.396 88 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 88 I C 0.950 177.060 176.117 -0.012 0.000 0.999 88 I CA 0.060 61.352 61.300 -0.012 0.000 1.310 88 I CB 1.885 39.869 38.000 -0.027 0.000 1.404 88 I HN 0.775 nan 8.210 nan 0.000 0.496 89 A N 3.901 126.708 122.820 -0.021 0.000 1.901 89 A HA 0.033 4.353 4.320 -0.000 0.000 0.210 89 A C 0.681 178.251 177.584 -0.023 0.000 1.208 89 A CA 0.835 52.862 52.037 -0.016 0.000 0.644 89 A CB 0.106 19.097 19.000 -0.014 0.000 0.863 89 A HN 0.682 nan 8.150 nan 0.000 0.454 90 D N -0.217 120.161 120.400 -0.035 0.000 2.440 90 D HA 0.298 4.937 4.640 -0.000 0.000 0.252 90 D C -1.440 174.831 176.300 -0.047 0.000 1.180 90 D CA -0.329 53.649 54.000 -0.037 0.000 0.894 90 D CB 1.192 41.969 40.800 -0.037 0.000 1.111 90 D HN 0.087 nan 8.370 nan 0.000 0.544 91 D N 2.393 122.769 120.400 -0.040 0.000 2.561 91 D HA 0.047 4.687 4.640 -0.000 0.000 0.232 91 D C 0.578 176.853 176.300 -0.043 0.000 1.198 91 D CA 0.216 54.189 54.000 -0.044 0.000 0.826 91 D CB 0.466 41.245 40.800 -0.036 0.000 0.992 91 D HN 0.268 nan 8.370 nan 0.000 0.490 92 Q N -0.739 119.036 119.800 -0.041 0.000 2.316 92 Q HA 0.240 4.580 4.340 -0.000 0.000 0.235 92 Q C -0.130 175.846 176.000 -0.040 0.000 0.863 92 Q CA 0.167 55.947 55.803 -0.038 0.000 0.939 92 Q CB 0.714 29.433 28.738 -0.031 0.000 1.108 92 Q HN 0.229 nan 8.270 nan 0.000 0.522 93 N N 0.624 119.298 118.700 -0.044 0.000 2.284 93 N HA 0.328 5.068 4.740 -0.000 0.000 0.289 93 N C -0.880 174.600 175.510 -0.050 0.000 1.179 93 N CA -0.304 52.721 53.050 -0.042 0.000 0.774 93 N CB 1.955 40.421 38.487 -0.035 0.000 1.548 93 N HN -0.149 nan 8.380 nan 0.000 0.473 94 S N 0.679 116.352 115.700 -0.044 0.000 2.603 94 S HA 0.220 4.690 4.470 -0.000 0.000 0.268 94 S C 0.293 174.867 174.600 -0.044 0.000 1.317 94 S CA -0.642 57.530 58.200 -0.046 0.000 1.012 94 S CB 0.705 63.885 63.200 -0.032 0.000 0.926 94 S HN 0.422 nan 8.310 nan 0.000 0.539 95 L N 3.000 124.194 121.223 -0.049 0.000 2.360 95 L HA 0.361 4.701 4.340 -0.000 0.000 0.276 95 L C 0.095 176.953 176.870 -0.021 0.000 1.121 95 L CA 0.426 55.243 54.840 -0.038 0.000 0.845 95 L CB -0.088 41.945 42.059 -0.043 0.000 1.143 95 L HN 0.712 nan 8.230 nan 0.000 0.452 96 R N 4.110 124.601 120.500 -0.016 0.000 2.888 96 R HA 0.859 5.199 4.340 -0.000 0.000 0.264 96 R C -1.051 175.246 176.300 -0.005 0.000 1.045 96 R CA -0.883 55.212 56.100 -0.009 0.000 0.962 96 R CB 1.013 31.307 30.300 -0.009 0.000 1.210 96 R HN 0.576 nan 8.270 nan 0.000 0.479 97 A N 1.203 124.022 122.820 -0.001 0.000 2.650 97 A HA 0.578 4.898 4.320 -0.000 0.000 0.320 97 A C 0.518 178.101 177.584 -0.001 0.000 1.466 97 A CA 0.197 52.234 52.037 0.000 0.000 1.099 97 A CB -0.892 18.110 19.000 0.003 0.000 1.136 97 A HN 1.087 nan 8.150 nan 0.000 0.532 98 G N 1.543 110.342 108.800 -0.002 0.000 2.750 98 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.686 98 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.686 98 G C 0.668 175.565 174.900 -0.005 0.000 1.395 98 G CA -0.082 45.016 45.100 -0.003 0.000 0.918 98 G HN 1.731 nan 8.290 nan 0.000 0.594 99 S N 0.634 116.331 115.700 -0.006 0.000 2.537 99 S HA -0.056 4.414 4.470 -0.000 0.000 0.240 99 S C 1.746 176.341 174.600 -0.008 0.000 0.981 99 S CA 1.533 59.728 58.200 -0.008 0.000 0.948 99 S CB 0.177 63.373 63.200 -0.008 0.000 0.759 99 S HN 0.740 nan 8.310 nan 0.000 0.531 100 R N 0.479 120.976 120.500 -0.006 0.000 2.476 100 R HA 0.257 4.597 4.340 -0.000 0.000 0.276 100 R C 1.233 177.531 176.300 -0.004 0.000 0.941 100 R CA 0.193 56.290 56.100 -0.005 0.000 1.088 100 R CB 0.438 30.735 30.300 -0.004 0.000 1.216 100 R HN 0.456 nan 8.270 nan 0.000 0.533 101 G N 1.700 110.497 108.800 -0.004 0.000 2.553 101 G HA2 0.218 4.178 3.960 -0.000 0.000 0.278 101 G HA3 0.218 4.178 3.960 -0.000 0.000 0.278 101 G C -2.347 172.552 174.900 -0.003 0.000 1.349 101 G CA -0.678 44.421 45.100 -0.002 0.000 1.037 101 G HN -0.011 nan 8.290 nan 0.000 0.508 102 P HA 0.298 nan 4.420 nan 0.000 0.284 102 P C -0.551 176.749 177.300 0.000 0.000 1.258 102 P CA -0.311 62.789 63.100 0.001 0.000 0.824 102 P CB 1.343 33.045 31.700 0.003 0.000 1.038 103 T N 2.787 117.341 114.554 0.001 0.000 2.814 103 T HA 0.260 4.609 4.350 -0.000 0.000 0.297 103 T C 0.570 175.273 174.700 0.005 0.000 0.956 103 T CA -0.214 61.886 62.100 -0.000 0.000 1.123 103 T CB -0.126 68.741 68.868 -0.002 0.000 0.902 103 T HN 0.173 nan 8.240 nan 0.000 0.528 104 L N 3.695 124.921 121.223 0.005 0.000 2.417 104 L HA 0.253 4.593 4.340 -0.000 0.000 0.268 104 L C 1.597 178.481 176.870 0.023 0.000 1.158 104 L CA -0.598 54.250 54.840 0.014 0.000 0.819 104 L CB 0.380 42.448 42.059 0.015 0.000 1.112 104 L HN 0.555 nan 8.230 nan 0.000 0.458 105 L N 2.023 123.265 121.223 0.031 0.000 2.217 105 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 105 L C 2.176 179.084 176.870 0.062 0.000 1.107 105 L CA 1.357 56.221 54.840 0.041 0.000 0.783 105 L CB -0.385 41.696 42.059 0.038 0.000 0.919 105 L HN 0.754 nan 8.230 nan 0.000 0.442 106 E N -1.603 118.637 120.200 0.066 0.000 2.526 106 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 106 E C 0.229 176.908 176.600 0.131 0.000 1.091 106 E CA 0.234 56.699 56.400 0.109 0.000 0.880 106 E CB -0.539 29.221 29.700 0.099 0.000 0.873 106 E HN 0.314 nan 8.360 nan 0.000 0.527 107 D N 1.071 121.505 120.400 0.056 0.000 2.508 107 D HA -0.033 4.606 4.640 -0.000 0.000 0.224 107 D C 0.343 176.636 176.300 -0.012 0.000 1.171 107 D CA -0.554 53.427 54.000 -0.032 0.000 1.006 107 D CB -0.169 40.596 40.800 -0.058 0.000 1.073 107 D HN 0.318 nan 8.370 nan 0.000 0.513 108 F N 1.634 121.592 119.950 0.014 0.000 2.325 108 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 108 F C 1.682 177.493 175.800 0.019 0.000 1.090 108 F CA 0.267 58.277 58.000 0.017 0.000 1.392 108 F CB -0.621 38.387 39.000 0.013 0.000 1.053 108 F HN 0.151 nan 8.300 nan 0.000 0.521 109 I N 0.544 120.738 120.570 -0.625 0.000 2.226 109 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 109 I C 2.493 178.534 176.117 -0.125 0.000 1.100 109 I CA 1.192 62.287 61.300 -0.341 0.000 1.374 109 I CB -0.545 37.165 38.000 -0.483 0.000 1.057 109 I HN 0.310 nan 8.210 nan 0.000 0.413 110 L N 1.197 122.348 121.223 -0.121 0.000 1.961 110 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 110 L C 2.688 179.570 176.870 0.020 0.000 1.072 110 L CA 1.813 56.627 54.840 -0.044 0.000 0.749 110 L CB -0.528 41.505 42.059 -0.042 0.000 0.889 110 L HN 0.007 nan 8.230 nan 0.000 0.432 111 R N -0.317 120.210 120.500 0.045 0.000 2.083 111 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 111 R C 2.350 178.717 176.300 0.112 0.000 1.137 111 R CA 1.829 57.980 56.100 0.085 0.000 0.951 111 R CB -0.621 29.735 30.300 0.094 0.000 0.851 111 R HN 0.576 nan 8.270 nan 0.000 0.434 112 E N 1.136 121.407 120.200 0.119 0.000 2.033 112 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 112 E C 1.948 178.630 176.600 0.137 0.000 1.011 112 E CA 1.644 58.125 56.400 0.134 0.000 0.815 112 E CB -0.002 29.784 29.700 0.142 0.000 0.755 112 E HN 0.185 nan 8.360 nan 0.000 0.451 113 K N 0.016 120.472 120.400 0.093 0.000 2.059 113 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 113 K C 2.165 178.862 176.600 0.162 0.000 1.050 113 K CA 1.799 58.144 56.287 0.095 0.000 0.927 113 K CB -0.097 32.422 32.500 0.030 0.000 0.714 113 K HN 0.162 nan 8.250 nan 0.000 0.447 114 I N 0.932 121.590 120.570 0.146 0.000 2.286 114 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 114 I C 2.151 178.419 176.117 0.252 0.000 1.104 114 I CA 1.339 62.758 61.300 0.199 0.000 1.397 114 I CB -1.407 36.673 38.000 0.133 0.000 1.072 114 I HN 0.266 nan 8.210 nan 0.000 0.417 115 T N -0.146 114.537 114.554 0.216 0.000 2.665 115 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 115 T C 1.951 176.829 174.700 0.297 0.000 1.035 115 T CA 1.567 63.822 62.100 0.257 0.000 1.151 115 T CB -0.517 68.470 68.868 0.198 0.000 0.862 115 T HN 0.348 nan 8.240 nan 0.000 0.438 116 H N -0.126 119.055 119.070 0.185 0.000 2.290 116 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 116 H C 2.230 177.668 175.328 0.183 0.000 1.087 116 H CA 1.946 58.092 56.048 0.162 0.000 1.291 116 H CB -0.446 29.387 29.762 0.119 0.000 1.369 116 H HN 0.393 nan 8.280 nan 0.000 0.492 117 F N 2.123 122.169 119.950 0.161 0.000 2.161 117 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 117 F C 1.987 177.789 175.800 0.003 0.000 1.089 117 F CA 1.714 59.764 58.000 0.083 0.000 1.282 117 F CB -0.388 38.650 39.000 0.064 0.000 1.010 117 F HN 0.078 nan 8.300 nan 0.000 0.485 118 D N -0.954 119.375 120.400 -0.118 0.000 2.178 118 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 118 D C 1.302 177.286 176.300 -0.528 0.000 0.980 118 D CA 1.380 55.169 54.000 -0.351 0.000 0.842 118 D CB -0.432 40.227 40.800 -0.235 0.000 0.948 118 D HN 0.518 nan 8.370 nan 0.000 0.472 119 H N -0.282 118.652 119.070 -0.227 0.000 2.472 119 H HA 0.216 4.772 4.556 -0.000 0.000 0.287 119 H C 0.995 176.169 175.328 -0.258 0.000 1.112 119 H CA -0.113 55.804 56.048 -0.218 0.000 1.021 119 H CB 0.625 30.278 29.762 -0.182 0.000 1.635 119 H HN 0.217 nan 8.280 nan 0.000 0.559 120 E N 0.950 121.023 120.200 -0.212 0.000 2.051 120 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 120 E C 0.654 177.190 176.600 -0.108 0.000 0.991 120 E CA 0.734 57.036 56.400 -0.163 0.000 0.799 120 E CB 0.447 30.061 29.700 -0.143 0.000 0.748 120 E HN 0.225 nan 8.360 nan 0.000 0.449 121 R N 0.943 121.369 120.500 -0.123 0.000 2.490 121 R HA 0.321 4.661 4.340 -0.000 0.000 0.278 121 R C 0.397 176.664 176.300 -0.054 0.000 1.069 121 R CA -0.129 55.922 56.100 -0.081 0.000 1.080 121 R CB 0.747 30.989 30.300 -0.098 0.000 1.030 121 R HN 0.215 nan 8.270 nan 0.000 0.491 122 I N -1.267 119.283 120.570 -0.033 0.000 3.002 122 I HA 0.554 4.723 4.170 -0.000 0.000 0.310 122 I C -2.231 173.876 176.117 -0.015 0.000 1.087 122 I CA -2.880 58.408 61.300 -0.021 0.000 1.017 122 I CB 1.572 39.565 38.000 -0.011 0.000 1.226 122 I HN 0.266 nan 8.210 nan 0.000 0.443 123 P HA 0.097 nan 4.420 nan 0.000 0.265 123 P C -0.993 176.308 177.300 0.000 0.000 1.187 123 P CA 0.025 63.121 63.100 -0.005 0.000 0.766 123 P CB 0.378 32.079 31.700 0.001 0.000 0.820 124 E N 1.899 122.099 120.200 0.001 0.000 2.345 124 E HA 0.341 4.691 4.350 -0.000 0.000 0.259 124 E C -0.438 176.175 176.600 0.022 0.000 1.117 124 E CA -1.026 55.379 56.400 0.009 0.000 0.913 124 E CB 0.631 30.333 29.700 0.004 0.000 1.057 124 E HN 0.222 nan 8.360 nan 0.000 0.432 125 R N 0.657 121.177 120.500 0.034 0.000 2.698 125 R HA -0.003 4.337 4.340 -0.000 0.000 0.266 125 R C 1.154 177.490 176.300 0.061 0.000 1.026 125 R CA -0.167 55.967 56.100 0.056 0.000 1.102 125 R CB 0.235 30.582 30.300 0.079 0.000 0.978 125 R HN 0.578 nan 8.270 nan 0.000 0.436 126 I N 1.511 122.129 120.570 0.080 0.000 2.315 126 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 126 I C 1.214 177.380 176.117 0.082 0.000 1.117 126 I CA 1.354 62.701 61.300 0.079 0.000 1.404 126 I CB -0.909 37.156 38.000 0.108 0.000 1.071 126 I HN 0.397 nan 8.210 nan 0.000 0.419 127 V N -3.178 116.821 119.914 0.141 0.000 3.164 127 V HA 0.472 4.592 4.120 -0.000 0.000 0.313 127 V C 0.519 176.725 176.094 0.186 0.000 1.188 127 V CA -0.893 61.477 62.300 0.117 0.000 1.058 127 V CB 1.267 33.197 31.823 0.179 0.000 1.110 127 V HN 0.361 nan 8.190 nan 0.000 0.453 128 H N -0.344 118.776 119.070 0.082 0.000 2.557 128 H HA -0.227 4.329 4.556 -0.000 0.000 0.319 128 H C 1.498 176.845 175.328 0.031 0.000 1.102 128 H CA 0.796 56.879 56.048 0.059 0.000 1.126 128 H CB -1.100 28.695 29.762 0.054 0.000 1.498 128 H HN 1.087 nan 8.280 nan 0.000 0.411 129 A N 0.704 123.576 122.820 0.088 0.000 2.121 129 A HA -0.066 4.253 4.320 -0.000 0.000 0.218 129 A C 1.667 179.280 177.584 0.048 0.000 1.154 129 A CA 0.941 53.012 52.037 0.056 0.000 0.679 129 A CB 0.026 19.040 19.000 0.022 0.000 0.795 129 A HN 0.284 nan 8.150 nan 0.000 0.458 130 R N 0.151 120.685 120.500 0.057 0.000 2.239 130 R HA 0.530 4.870 4.340 -0.000 0.000 0.332 130 R C -0.170 176.176 176.300 0.076 0.000 0.988 130 R CA 0.539 56.673 56.100 0.056 0.000 0.859 130 R CB 0.411 30.741 30.300 0.050 0.000 1.148 130 R HN 0.220 nan 8.270 nan 0.000 0.482 131 G N 0.754 109.586 108.800 0.053 0.000 2.660 131 G HA2 0.580 4.540 3.960 -0.000 0.000 0.294 131 G HA3 0.580 4.540 3.960 -0.000 0.000 0.294 131 G C -1.500 173.410 174.900 0.016 0.000 1.369 131 G CA -0.571 44.540 45.100 0.019 0.000 0.912 131 G HN 0.473 nan 8.290 nan 0.000 0.479 132 S N -1.036 114.650 115.700 -0.024 0.000 2.547 132 S HA 0.858 5.328 4.470 -0.000 0.000 0.281 132 S C -0.158 174.357 174.600 -0.141 0.000 1.118 132 S CA -0.207 57.994 58.200 0.002 0.000 0.947 132 S CB 1.726 65.024 63.200 0.163 0.000 1.053 132 S HN 1.414 nan 8.310 nan 0.000 0.482 133 A N 1.651 124.360 122.820 -0.185 0.000 2.485 133 A HA 1.053 5.373 4.320 -0.000 0.000 0.292 133 A C -0.942 176.437 177.584 -0.342 0.000 1.147 133 A CA -0.709 51.043 52.037 -0.475 0.000 0.750 133 A CB 1.589 20.147 19.000 -0.736 0.000 1.331 133 A HN 1.395 nan 8.150 nan 0.000 0.419 134 A N 0.013 122.511 122.820 -0.537 0.000 2.612 134 A HA 0.696 5.016 4.320 -0.000 0.000 0.293 134 A C -1.097 176.375 177.584 -0.188 0.000 1.075 134 A CA -0.658 51.260 52.037 -0.198 0.000 0.680 134 A CB 0.662 19.616 19.000 -0.077 0.000 1.279 134 A HN 0.872 nan 8.150 nan 0.000 0.411 135 H N -0.355 118.824 119.070 0.181 0.000 2.505 135 H HA 0.702 5.258 4.556 -0.000 0.000 0.355 135 H C 0.632 175.998 175.328 0.063 0.000 1.179 135 H CA 0.857 57.034 56.048 0.215 0.000 1.343 135 H CB 1.812 31.677 29.762 0.170 0.000 1.501 135 H HN 1.176 nan 8.280 nan 0.000 0.569 136 G N 0.228 109.143 108.800 0.192 0.000 2.494 136 G HA2 0.340 4.300 3.960 -0.000 0.000 0.308 136 G HA3 0.340 4.300 3.960 -0.000 0.000 0.308 136 G C -2.058 172.947 174.900 0.174 0.000 1.263 136 G CA -0.664 44.490 45.100 0.090 0.000 0.840 136 G HN 0.605 nan 8.290 nan 0.000 0.479 137 Y N -1.550 118.802 120.300 0.086 0.000 2.638 137 Y HA 0.882 5.432 4.550 -0.000 0.000 0.339 137 Y C -1.285 174.742 175.900 0.211 0.000 1.084 137 Y CA -2.247 55.933 58.100 0.135 0.000 1.068 137 Y CB 1.960 40.486 38.460 0.110 0.000 1.294 137 Y HN 0.899 nan 8.280 nan 0.000 0.480 138 F N 1.863 122.007 119.950 0.324 0.000 2.613 138 F HA 0.639 5.166 4.527 -0.000 0.000 0.310 138 F C -1.705 174.309 175.800 0.357 0.000 1.085 138 F CA -0.562 57.616 58.000 0.297 0.000 0.945 138 F CB 2.192 41.402 39.000 0.350 0.000 1.298 138 F HN 0.859 nan 8.300 nan 0.000 0.455 139 Q N 5.376 124.683 119.800 -0.821 0.000 2.353 139 Q HA 0.562 4.902 4.340 -0.000 0.000 0.275 139 Q C -3.350 172.100 176.000 -0.917 0.000 1.029 139 Q CA -1.981 53.484 55.803 -0.563 0.000 0.848 139 Q CB 2.973 31.652 28.738 -0.099 0.000 1.390 139 Q HN 0.421 nan 8.270 nan 0.000 0.401 140 P HA 0.168 nan 4.420 nan 0.000 0.281 140 P C -0.432 176.770 177.300 -0.163 0.000 1.264 140 P CA -0.360 62.545 63.100 -0.325 0.000 0.824 140 P CB 0.910 32.580 31.700 -0.049 0.000 1.092 141 Y N 0.325 120.604 120.300 -0.035 0.000 2.420 141 Y HA -0.001 4.548 4.550 -0.000 0.000 0.292 141 Y C 1.318 177.213 175.900 -0.008 0.000 1.119 141 Y CA 0.333 58.423 58.100 -0.016 0.000 1.229 141 Y CB 0.363 38.824 38.460 0.002 0.000 1.026 141 Y HN 0.373 nan 8.280 nan 0.000 0.554 142 K N -1.285 119.197 120.400 0.137 0.000 2.597 142 K HA 0.310 4.630 4.320 -0.000 0.000 0.282 142 K C -0.946 175.673 176.600 0.032 0.000 0.975 142 K CA -0.903 55.429 56.287 0.074 0.000 0.867 142 K CB 1.254 33.796 32.500 0.071 0.000 1.465 142 K HN -0.235 nan 8.250 nan 0.000 0.417 143 S N 1.122 116.831 115.700 0.014 0.000 2.546 143 S HA 0.089 4.558 4.470 -0.000 0.000 0.290 143 S C 0.511 175.099 174.600 -0.019 0.000 1.290 143 S CA -0.527 57.667 58.200 -0.009 0.000 1.069 143 S CB -0.129 63.065 63.200 -0.011 0.000 0.846 143 S HN 0.566 nan 8.310 nan 0.000 0.495 144 L N 4.943 126.137 121.223 -0.049 0.000 2.791 144 L HA 0.123 4.463 4.340 -0.000 0.000 0.239 144 L C 2.172 179.002 176.870 -0.067 0.000 1.203 144 L CA 0.187 54.993 54.840 -0.057 0.000 1.002 144 L CB -0.463 41.544 42.059 -0.087 0.000 1.295 144 L HN 0.895 nan 8.230 nan 0.000 0.504 145 S N -1.294 114.373 115.700 -0.056 0.000 2.442 145 S HA -0.197 4.273 4.470 -0.000 0.000 0.236 145 S C 1.266 175.838 174.600 -0.048 0.000 1.007 145 S CA 1.282 59.449 58.200 -0.056 0.000 0.965 145 S CB -0.066 63.109 63.200 -0.042 0.000 0.773 145 S HN 0.379 nan 8.310 nan 0.000 0.504 146 D N 2.014 122.391 120.400 -0.038 0.000 2.144 146 D HA -0.018 4.622 4.640 -0.000 0.000 0.199 146 D C 1.841 178.117 176.300 -0.040 0.000 0.984 146 D CA 1.645 55.626 54.000 -0.033 0.000 0.834 146 D CB -0.266 40.520 40.800 -0.023 0.000 0.955 146 D HN 0.811 nan 8.370 nan 0.000 0.465 147 I N -3.679 116.863 120.570 -0.047 0.000 3.708 147 I HA 0.188 4.358 4.170 -0.000 0.000 0.302 147 I C 0.677 176.751 176.117 -0.073 0.000 1.255 147 I CA 0.128 61.395 61.300 -0.055 0.000 1.362 147 I CB 0.619 38.591 38.000 -0.047 0.000 1.100 147 I HN -0.187 nan 8.210 nan 0.000 0.434 148 T N 1.042 115.545 114.554 -0.085 0.000 2.923 148 T HA 0.337 4.687 4.350 -0.000 0.000 0.311 148 T C 0.022 174.658 174.700 -0.106 0.000 1.183 148 T CA -0.706 61.331 62.100 -0.104 0.000 1.020 148 T CB 1.965 70.750 68.868 -0.138 0.000 1.165 148 T HN 0.416 nan 8.240 nan 0.000 0.482 149 K N 2.228 122.570 120.400 -0.096 0.000 2.374 149 K HA 0.603 4.922 4.320 -0.000 0.000 0.196 149 K C 0.768 177.313 176.600 -0.091 0.000 1.023 149 K CA -0.170 56.069 56.287 -0.080 0.000 1.103 149 K CB 0.216 32.682 32.500 -0.057 0.000 0.848 149 K HN 0.557 nan 8.250 nan 0.000 0.528 150 A N 1.959 124.696 122.820 -0.138 0.000 2.548 150 A HA -0.065 4.255 4.320 -0.000 0.000 0.247 150 A C 0.439 177.926 177.584 -0.161 0.000 1.067 150 A CA 0.186 52.128 52.037 -0.159 0.000 0.757 150 A CB 0.036 18.863 19.000 -0.288 0.000 0.996 150 A HN 0.461 nan 8.150 nan 0.000 0.504 151 D N 2.055 122.436 120.400 -0.033 0.000 2.097 151 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 151 D C 1.470 177.790 176.300 0.034 0.000 0.989 151 D CA 2.326 56.335 54.000 0.015 0.000 0.827 151 D CB -0.242 40.603 40.800 0.075 0.000 0.966 151 D HN 0.753 nan 8.370 nan 0.000 0.456 152 F N -0.239 119.713 119.950 0.005 0.000 2.449 152 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 152 F C 0.994 176.871 175.800 0.128 0.000 1.092 152 F CA 0.638 58.685 58.000 0.079 0.000 1.446 152 F CB -0.369 38.666 39.000 0.060 0.000 1.084 152 F HN -0.035 nan 8.300 nan 0.000 0.567 153 L N 0.872 121.748 121.223 -0.578 0.000 2.818 153 L HA 0.221 4.561 4.340 -0.000 0.000 0.243 153 L C 1.536 178.300 176.870 -0.178 0.000 1.185 153 L CA 0.337 54.925 54.840 -0.419 0.000 0.988 153 L CB -0.119 41.553 42.059 -0.645 0.000 1.292 153 L HN 0.339 nan 8.230 nan 0.000 0.519 154 S N -2.521 113.122 115.700 -0.095 0.000 2.540 154 S HA 0.153 4.623 4.470 -0.000 0.000 0.218 154 S C 0.076 174.669 174.600 -0.011 0.000 0.977 154 S CA -0.334 57.835 58.200 -0.052 0.000 0.918 154 S CB 0.189 63.364 63.200 -0.041 0.000 0.806 154 S HN 0.350 nan 8.310 nan 0.000 0.496 155 D N 0.307 120.712 120.400 0.008 0.000 2.530 155 D HA 0.253 4.893 4.640 -0.000 0.000 0.193 155 D C -2.966 173.354 176.300 0.033 0.000 1.243 155 D CA -1.094 52.919 54.000 0.022 0.000 0.803 155 D CB 1.447 42.264 40.800 0.027 0.000 1.955 155 D HN -0.186 nan 8.370 nan 0.000 0.529 156 P HA 0.013 nan 4.420 nan 0.000 0.225 156 P C 0.807 178.126 177.300 0.031 0.000 1.148 156 P CA 0.592 63.709 63.100 0.029 0.000 0.779 156 P CB 0.336 32.065 31.700 0.049 0.000 0.780 157 N N -0.787 117.934 118.700 0.034 0.000 2.424 157 N HA -0.019 4.720 4.740 -0.000 0.000 0.178 157 N C 0.613 176.149 175.510 0.042 0.000 1.060 157 N CA 0.446 53.514 53.050 0.031 0.000 0.901 157 N CB -0.070 38.432 38.487 0.025 0.000 0.979 157 N HN 0.189 nan 8.380 nan 0.000 0.451 158 K N 1.627 122.066 120.400 0.065 0.000 2.316 158 K HA 0.185 4.504 4.320 -0.000 0.000 0.289 158 K C -0.494 176.191 176.600 0.142 0.000 1.070 158 K CA -0.141 56.204 56.287 0.098 0.000 0.928 158 K CB 0.485 33.054 32.500 0.116 0.000 1.039 158 K HN -0.085 nan 8.250 nan 0.000 0.480 159 I N 4.004 124.651 120.570 0.128 0.000 2.331 159 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 159 I C 0.146 176.411 176.117 0.245 0.000 0.998 159 I CA -0.382 61.017 61.300 0.165 0.000 1.267 159 I CB 1.466 39.496 38.000 0.050 0.000 1.386 159 I HN 0.532 nan 8.210 nan 0.000 0.476 160 T N 8.261 123.053 114.554 0.396 0.000 2.767 160 T HA 0.357 4.707 4.350 -0.000 0.000 0.284 160 T C -2.376 172.551 174.700 0.380 0.000 0.973 160 T CA -1.258 61.091 62.100 0.415 0.000 0.996 160 T CB 1.504 70.714 68.868 0.571 0.000 0.927 160 T HN 0.309 nan 8.240 nan 0.000 0.456 161 P HA 0.353 nan 4.420 nan 0.000 0.272 161 P C -0.831 176.669 177.300 0.333 0.000 1.223 161 P CA -0.462 62.786 63.100 0.246 0.000 0.784 161 P CB 0.634 32.372 31.700 0.064 0.000 0.923 162 V N -0.755 119.315 119.914 0.260 0.000 3.147 162 V HA 0.756 4.876 4.120 -0.000 0.000 0.306 162 V C -1.716 174.518 176.094 0.234 0.000 1.209 162 V CA -0.913 61.468 62.300 0.135 0.000 1.023 162 V CB 2.284 33.931 31.823 -0.293 0.000 1.059 162 V HN 0.351 nan 8.190 nan 0.000 0.435 163 F N 2.252 122.159 119.950 -0.072 0.000 2.562 163 F HA 0.848 5.375 4.527 -0.000 0.000 0.319 163 F C -1.071 174.513 175.800 -0.360 0.000 1.154 163 F CA -0.745 57.132 58.000 -0.205 0.000 0.931 163 F CB 1.921 40.856 39.000 -0.108 0.000 1.198 163 F HN 0.561 nan 8.300 nan 0.000 0.444 164 V N 6.657 126.005 119.914 -0.942 0.000 2.495 164 V HA 0.581 4.701 4.120 -0.000 0.000 0.298 164 V C -0.666 174.724 176.094 -1.172 0.000 1.031 164 V CA -0.814 60.916 62.300 -0.950 0.000 0.871 164 V CB 1.979 33.250 31.823 -0.920 0.000 0.988 164 V HN 0.724 nan 8.190 nan 0.000 0.432 165 R N 3.821 123.727 120.500 -0.990 0.000 2.409 165 R HA 0.581 4.921 4.340 -0.000 0.000 0.313 165 R C -1.603 174.194 176.300 -0.839 0.000 0.953 165 R CA -0.426 55.172 56.100 -0.836 0.000 0.849 165 R CB 1.027 31.018 30.300 -0.516 0.000 1.171 165 R HN 0.550 nan 8.270 nan 0.000 0.458 166 F N 2.319 121.890 119.950 -0.632 0.000 2.399 166 F HA 0.472 4.999 4.527 -0.000 0.000 0.334 166 F C 0.578 176.063 175.800 -0.525 0.000 1.097 166 F CA -0.224 57.291 58.000 -0.808 0.000 1.076 166 F CB 2.017 40.001 39.000 -1.694 0.000 1.162 166 F HN 0.566 nan 8.300 nan 0.000 0.495 167 S N -0.588 115.064 115.700 -0.080 0.000 2.607 167 S HA 0.683 5.153 4.470 -0.000 0.000 0.273 167 S C -0.516 174.214 174.600 0.218 0.000 1.148 167 S CA -0.898 57.363 58.200 0.102 0.000 0.833 167 S CB 1.441 64.744 63.200 0.172 0.000 1.130 167 S HN 0.694 nan 8.310 nan 0.000 0.470 168 T N -1.256 113.408 114.554 0.184 0.000 2.833 168 T HA 0.623 4.973 4.350 -0.000 0.000 0.292 168 T C 0.979 175.686 174.700 0.012 0.000 1.031 168 T CA -0.194 61.985 62.100 0.131 0.000 0.937 168 T CB 0.267 69.182 68.868 0.078 0.000 1.256 168 T HN 0.572 nan 8.240 nan 0.000 0.551 169 V N -0.006 119.848 119.914 -0.100 0.000 2.743 169 V HA 0.074 4.194 4.120 -0.000 0.000 0.237 169 V C 2.801 178.770 176.094 -0.210 0.000 1.113 169 V CA 0.502 62.597 62.300 -0.341 0.000 1.141 169 V CB -0.581 31.133 31.823 -0.182 0.000 0.873 169 V HN 0.857 nan 8.190 nan 0.000 0.486 170 Q N 1.024 120.741 119.800 -0.138 0.000 2.036 170 Q HA 0.084 4.423 4.340 -0.000 0.000 0.195 170 Q C 1.378 177.307 176.000 -0.118 0.000 0.971 170 Q CA 1.367 57.080 55.803 -0.150 0.000 0.826 170 Q CB -0.399 28.235 28.738 -0.174 0.000 0.896 170 Q HN 0.575 nan 8.270 nan 0.000 0.449 171 G N -0.114 108.630 108.800 -0.093 0.000 2.699 171 G HA2 0.338 4.297 3.960 -0.000 0.000 0.246 171 G HA3 0.338 4.297 3.960 -0.000 0.000 0.246 171 G C 0.212 175.080 174.900 -0.054 0.000 1.219 171 G CA 0.098 45.151 45.100 -0.078 0.000 0.866 171 G HN 0.377 nan 8.290 nan 0.000 0.572 172 G N -1.264 107.505 108.800 -0.052 0.000 2.535 172 G HA2 0.494 4.454 3.960 -0.000 0.000 0.282 172 G HA3 0.494 4.454 3.960 -0.000 0.000 0.282 172 G C 1.312 176.202 174.900 -0.016 0.000 1.350 172 G CA 0.486 45.565 45.100 -0.035 0.000 1.039 172 G HN 1.030 nan 8.290 nan 0.000 0.509 173 A N -1.084 121.731 122.820 -0.009 0.000 1.969 173 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 173 A C 2.313 179.897 177.584 0.000 0.000 1.169 173 A CA 2.025 54.064 52.037 0.003 0.000 0.635 173 A CB -0.596 18.406 19.000 0.004 0.000 0.810 173 A HN 1.046 nan 8.150 nan 0.000 0.445 174 G N -0.188 108.605 108.800 -0.012 0.000 2.985 174 G HA2 0.268 4.228 3.960 -0.000 0.000 0.209 174 G HA3 0.268 4.228 3.960 -0.000 0.000 0.209 174 G C 0.927 175.816 174.900 -0.019 0.000 1.165 174 G CA 0.757 45.849 45.100 -0.013 0.000 0.776 174 G HN 0.712 nan 8.290 nan 0.000 0.541 175 S N -0.014 115.673 115.700 -0.022 0.000 2.625 175 S HA 0.702 5.172 4.470 -0.000 0.000 0.262 175 S C 0.519 175.109 174.600 -0.017 0.000 1.223 175 S CA 0.036 58.217 58.200 -0.031 0.000 0.993 175 S CB 1.210 64.384 63.200 -0.043 0.000 1.051 175 S HN 0.575 nan 8.310 nan 0.000 0.562 176 A N -0.031 122.775 122.820 -0.022 0.000 2.286 176 A HA 0.478 4.798 4.320 -0.000 0.000 0.286 176 A C 0.478 178.061 177.584 -0.001 0.000 1.097 176 A CA -0.556 51.472 52.037 -0.015 0.000 0.821 176 A CB -0.000 18.985 19.000 -0.025 0.000 1.076 176 A HN 0.844 nan 8.150 nan 0.000 0.490 177 D N 0.224 120.622 120.400 -0.003 0.000 2.162 177 D HA -0.013 4.627 4.640 -0.000 0.000 0.203 177 D C 0.797 177.084 176.300 -0.021 0.000 0.967 177 D CA 1.951 55.951 54.000 -0.000 0.000 0.840 177 D CB -0.130 40.646 40.800 -0.040 0.000 0.972 177 D HN 0.587 nan 8.370 nan 0.000 0.482 178 T N 0.744 115.278 114.554 -0.033 0.000 3.579 178 T HA 0.432 4.782 4.350 -0.000 0.000 0.328 178 T C 0.331 175.022 174.700 -0.014 0.000 1.481 178 T CA -0.615 61.464 62.100 -0.035 0.000 1.144 178 T CB -0.275 68.569 68.868 -0.041 0.000 1.205 178 T HN -0.101 nan 8.240 nan 0.000 0.812 179 V N -0.517 119.397 119.914 -0.000 0.000 3.074 179 V HA 0.662 4.782 4.120 -0.000 0.000 0.314 179 V C -0.034 176.076 176.094 0.026 0.000 1.117 179 V CA -1.924 60.379 62.300 0.005 0.000 1.014 179 V CB 2.059 33.878 31.823 -0.007 0.000 1.057 179 V HN 0.607 nan 8.190 nan 0.000 0.438 180 R N 1.584 122.103 120.500 0.032 0.000 2.216 180 R HA 0.564 4.904 4.340 -0.000 0.000 0.332 180 R C -1.174 175.156 176.300 0.049 0.000 1.056 180 R CA 0.141 56.276 56.100 0.058 0.000 0.901 180 R CB 0.159 30.503 30.300 0.074 0.000 1.039 180 R HN 1.018 nan 8.270 nan 0.000 0.456 181 D N 3.645 124.096 120.400 0.085 0.000 2.728 181 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 181 D C -0.424 175.974 176.300 0.165 0.000 1.225 181 D CA -0.608 53.447 54.000 0.091 0.000 0.748 181 D CB 1.269 42.099 40.800 0.051 0.000 1.326 181 D HN 0.275 nan 8.370 nan 0.000 0.426 182 I N 1.382 122.084 120.570 0.221 0.000 2.836 182 I HA 0.164 4.333 4.170 -0.000 0.000 0.285 182 I C 0.890 177.153 176.117 0.243 0.000 1.174 182 I CA 0.051 61.506 61.300 0.257 0.000 1.405 182 I CB 0.072 38.279 38.000 0.345 0.000 1.385 182 I HN 0.214 nan 8.210 nan 0.000 0.594 183 R N 2.612 123.277 120.500 0.273 0.000 2.514 183 R HA 0.521 4.861 4.340 -0.000 0.000 0.301 183 R C -0.069 176.435 176.300 0.340 0.000 0.962 183 R CA -0.781 55.496 56.100 0.294 0.000 0.882 183 R CB 1.518 31.997 30.300 0.297 0.000 1.143 183 R HN 0.814 nan 8.270 nan 0.000 0.452 184 G N 1.328 110.349 108.800 0.369 0.000 2.420 184 G HA2 0.409 4.369 3.960 -0.000 0.000 0.284 184 G HA3 0.409 4.369 3.960 -0.000 0.000 0.284 184 G C -1.179 173.825 174.900 0.173 0.000 1.177 184 G CA -0.028 45.224 45.100 0.252 0.000 0.841 184 G HN 0.381 nan 8.290 nan 0.000 0.527 185 F N 2.444 122.366 119.950 -0.046 0.000 2.931 185 F HA 0.625 5.152 4.527 -0.000 0.000 0.375 185 F C 0.024 175.692 175.800 -0.220 0.000 1.243 185 F CA -1.910 56.023 58.000 -0.112 0.000 1.206 185 F CB 0.731 39.764 39.000 0.055 0.000 1.643 185 F HN 0.632 nan 8.300 nan 0.000 0.593 186 A N 2.789 125.585 122.820 -0.040 0.000 2.292 186 A HA 0.771 5.091 4.320 -0.000 0.000 0.319 186 A C -0.258 177.169 177.584 -0.262 0.000 1.206 186 A CA -0.274 51.667 52.037 -0.159 0.000 0.835 186 A CB 0.622 19.476 19.000 -0.244 0.000 1.164 186 A HN 0.500 nan 8.150 nan 0.000 0.505 187 T N 2.082 116.492 114.554 -0.240 0.000 2.841 187 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 187 T C -0.423 174.029 174.700 -0.413 0.000 1.000 187 T CA -0.533 61.342 62.100 -0.375 0.000 0.977 187 T CB 1.257 69.945 68.868 -0.300 0.000 0.979 187 T HN 0.621 nan 8.240 nan 0.000 0.446 188 K N 2.839 122.963 120.400 -0.459 0.000 2.339 188 K HA 0.475 4.795 4.320 -0.000 0.000 0.264 188 K C -1.430 174.852 176.600 -0.531 0.000 0.986 188 K CA -0.615 55.399 56.287 -0.455 0.000 0.866 188 K CB 0.467 32.709 32.500 -0.430 0.000 1.103 188 K HN 0.406 nan 8.250 nan 0.000 0.441 189 F N 4.339 123.990 119.950 -0.498 0.000 2.361 189 F HA 0.250 4.777 4.527 -0.000 0.000 0.364 189 F C -0.406 175.229 175.800 -0.275 0.000 1.120 189 F CA -0.585 57.206 58.000 -0.349 0.000 1.102 189 F CB 0.658 39.341 39.000 -0.528 0.000 1.183 189 F HN 0.448 nan 8.300 nan 0.000 0.476 190 Y N 1.782 122.122 120.300 0.066 0.000 2.570 190 Y HA 0.166 4.716 4.550 -0.000 0.000 0.336 190 Y C 1.210 177.165 175.900 0.092 0.000 1.284 190 Y CA -0.765 57.373 58.100 0.064 0.000 1.761 190 Y CB -0.493 37.999 38.460 0.053 0.000 1.724 190 Y HN 0.515 nan 8.280 nan 0.000 0.455 191 T N -2.407 112.255 114.554 0.179 0.000 2.849 191 T HA 0.123 4.473 4.350 -0.000 0.000 0.284 191 T C 0.979 175.775 174.700 0.160 0.000 1.004 191 T CA -0.754 61.455 62.100 0.183 0.000 1.021 191 T CB 1.024 69.984 68.868 0.154 0.000 1.013 191 T HN 0.655 nan 8.240 nan 0.000 0.527 192 E N 0.251 120.545 120.200 0.157 0.000 2.515 192 E HA -0.058 4.292 4.350 -0.000 0.000 0.201 192 E C 0.908 177.562 176.600 0.090 0.000 1.071 192 E CA 0.693 57.162 56.400 0.114 0.000 0.880 192 E CB 0.079 29.840 29.700 0.101 0.000 0.828 192 E HN 0.735 nan 8.360 nan 0.000 0.540 193 E N -0.112 120.144 120.200 0.094 0.000 2.812 193 E HA 0.254 4.604 4.350 -0.000 0.000 0.211 193 E C -0.073 176.562 176.600 0.058 0.000 0.986 193 E CA -0.266 56.174 56.400 0.068 0.000 1.119 193 E CB 1.373 31.110 29.700 0.062 0.000 1.046 193 E HN 0.193 nan 8.360 nan 0.000 0.474 194 G N 1.072 109.912 108.800 0.066 0.000 2.362 194 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.656 194 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.656 194 G C -0.919 174.010 174.900 0.048 0.000 1.376 194 G CA -1.095 44.036 45.100 0.052 0.000 0.971 194 G HN 0.025 nan 8.290 nan 0.000 0.636 195 I N 0.767 121.349 120.570 0.020 0.000 2.496 195 I HA 0.375 4.545 4.170 -0.000 0.000 0.285 195 I C -0.079 176.047 176.117 0.015 0.000 1.080 195 I CA 0.009 61.287 61.300 -0.037 0.000 1.404 195 I CB 0.979 38.920 38.000 -0.098 0.000 1.403 195 I HN 0.458 nan 8.210 nan 0.000 0.539 196 F N 6.669 126.491 119.950 -0.215 0.000 2.427 196 F HA 0.432 4.959 4.527 -0.000 0.000 0.348 196 F C -0.573 175.106 175.800 -0.202 0.000 1.125 196 F CA -1.229 56.611 58.000 -0.266 0.000 0.989 196 F CB 0.721 39.411 39.000 -0.517 0.000 1.165 196 F HN 0.330 nan 8.300 nan 0.000 0.442 197 D N 6.369 126.482 120.400 -0.478 0.000 2.274 197 D HA 0.253 4.893 4.640 -0.000 0.000 0.239 197 D C -0.891 174.910 176.300 -0.832 0.000 1.104 197 D CA -0.039 53.622 54.000 -0.564 0.000 0.840 197 D CB 2.025 42.654 40.800 -0.286 0.000 1.100 197 D HN 0.578 nan 8.370 nan 0.000 0.477 198 L N 4.097 124.816 121.223 -0.839 0.000 2.335 198 L HA 0.276 4.616 4.340 -0.000 0.000 0.268 198 L C -1.197 175.501 176.870 -0.287 0.000 1.037 198 L CA -0.654 53.787 54.840 -0.666 0.000 0.895 198 L CB 1.022 42.601 42.059 -0.800 0.000 1.266 198 L HN 0.029 nan 8.230 nan 0.000 0.439 199 V N 5.195 124.996 119.914 -0.188 0.000 2.356 199 V HA 0.708 4.828 4.120 -0.000 0.000 0.258 199 V C 1.015 177.080 176.094 -0.049 0.000 1.065 199 V CA 0.164 62.392 62.300 -0.119 0.000 0.935 199 V CB -0.130 31.624 31.823 -0.115 0.000 1.061 199 V HN 0.834 nan 8.190 nan 0.000 0.484 200 G N 3.710 112.492 108.800 -0.029 0.000 2.932 200 G HA2 0.634 4.594 3.960 -0.000 0.000 0.283 200 G HA3 0.634 4.594 3.960 -0.000 0.000 0.283 200 G C -0.790 174.154 174.900 0.074 0.000 1.336 200 G CA -0.666 44.441 45.100 0.012 0.000 1.056 200 G HN 0.496 nan 8.290 nan 0.000 0.522 201 N N -0.912 117.863 118.700 0.125 0.000 3.002 201 N HA 0.229 4.969 4.740 -0.000 0.000 0.331 201 N C 0.338 176.033 175.510 0.308 0.000 1.384 201 N CA -0.680 52.504 53.050 0.223 0.000 0.780 201 N CB 1.152 39.763 38.487 0.206 0.000 1.492 201 N HN 0.556 nan 8.380 nan 0.000 0.608 202 N N -1.058 117.843 118.700 0.335 0.000 2.268 202 N HA -0.007 4.733 4.740 -0.000 0.000 0.204 202 N C -0.414 175.364 175.510 0.447 0.000 1.124 202 N CA -0.096 53.195 53.050 0.401 0.000 0.838 202 N CB -0.065 38.631 38.487 0.350 0.000 0.994 202 N HN 0.534 nan 8.380 nan 0.000 0.489 203 T N -3.497 111.174 114.554 0.195 0.000 2.906 203 T HA 0.489 4.839 4.350 -0.000 0.000 0.295 203 T C -2.743 171.383 174.700 -0.956 0.000 1.075 203 T CA -1.642 60.139 62.100 -0.531 0.000 1.005 203 T CB 2.766 71.240 68.868 -0.656 0.000 1.136 203 T HN -0.279 nan 8.240 nan 0.000 0.498 204 P HA 0.253 nan 4.420 nan 0.000 0.253 204 P C 0.126 176.960 177.300 -0.777 0.000 1.260 204 P CA 0.036 62.225 63.100 -1.520 0.000 0.800 204 P CB -0.274 30.547 31.700 -1.464 0.000 1.162 205 I N -5.031 115.100 120.570 -0.731 0.000 2.908 205 I HA 0.436 4.606 4.170 -0.000 0.000 0.300 205 I C -1.472 174.455 176.117 -0.316 0.000 1.385 205 I CA -1.767 59.252 61.300 -0.469 0.000 1.004 205 I CB 1.360 39.040 38.000 -0.535 0.000 1.309 205 I HN -0.245 nan 8.210 nan 0.000 0.449 206 F N 2.303 122.042 119.950 -0.352 0.000 2.375 206 F HA 0.422 4.949 4.527 -0.000 0.000 0.317 206 F C 0.772 176.383 175.800 -0.315 0.000 1.124 206 F CA -0.621 57.205 58.000 -0.291 0.000 1.050 206 F CB 1.215 40.157 39.000 -0.095 0.000 1.314 206 F HN 0.486 nan 8.300 nan 0.000 0.511 207 F N 1.686 120.969 119.950 -1.111 0.000 2.186 207 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 207 F C 0.562 176.020 175.800 -0.570 0.000 1.090 207 F CA 0.866 58.288 58.000 -0.965 0.000 1.307 207 F CB -0.012 37.924 39.000 -1.774 0.000 1.019 207 F HN 0.140 nan 8.300 nan 0.000 0.489 208 I N -3.928 116.531 120.570 -0.186 0.000 3.074 208 I HA 0.328 4.497 4.170 -0.000 0.000 0.310 208 I C 0.163 176.377 176.117 0.161 0.000 1.153 208 I CA -0.840 60.479 61.300 0.031 0.000 0.993 208 I CB 1.862 39.913 38.000 0.086 0.000 1.237 208 I HN -0.165 nan 8.210 nan 0.000 0.443 209 Q N 0.235 120.116 119.800 0.136 0.000 2.324 209 Q HA 0.192 4.531 4.340 -0.000 0.000 0.207 209 Q C -0.306 175.771 176.000 0.128 0.000 0.928 209 Q CA 0.378 56.252 55.803 0.118 0.000 0.890 209 Q CB 0.562 29.342 28.738 0.070 0.000 1.001 209 Q HN 0.698 nan 8.270 nan 0.000 0.517 210 D N -0.665 119.823 120.400 0.147 0.000 2.498 210 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 210 D C 0.126 176.547 176.300 0.201 0.000 1.070 210 D CA -0.282 53.802 54.000 0.140 0.000 0.842 210 D CB 1.891 42.759 40.800 0.113 0.000 1.361 210 D HN 0.022 nan 8.370 nan 0.000 0.484 211 A N 3.172 126.088 122.820 0.160 0.000 2.024 211 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 211 A C 1.812 179.534 177.584 0.229 0.000 1.164 211 A CA 1.790 53.923 52.037 0.159 0.000 0.643 211 A CB -0.871 18.162 19.000 0.056 0.000 0.806 211 A HN 0.843 nan 8.150 nan 0.000 0.451 212 H N -0.687 118.458 119.070 0.126 0.000 2.521 212 H HA 0.010 4.566 4.556 -0.000 0.000 0.286 212 H C 1.463 176.882 175.328 0.152 0.000 1.034 212 H CA 1.252 57.370 56.048 0.117 0.000 1.278 212 H CB 0.225 30.035 29.762 0.079 0.000 1.386 212 H HN 0.221 nan 8.280 nan 0.000 0.567 213 K N -0.149 120.458 120.400 0.344 0.000 2.361 213 K HA -0.069 4.251 4.320 -0.000 0.000 0.196 213 K C 1.606 178.384 176.600 0.297 0.000 1.039 213 K CA 0.169 56.649 56.287 0.322 0.000 1.001 213 K CB -0.428 32.278 32.500 0.344 0.000 0.795 213 K HN 0.314 nan 8.250 nan 0.000 0.495 214 F N 3.146 123.199 119.950 0.171 0.000 2.024 214 F HA -0.261 4.266 4.527 -0.000 0.000 0.296 214 F C -0.828 175.018 175.800 0.076 0.000 1.137 214 F CA 2.097 60.213 58.000 0.195 0.000 1.200 214 F CB -0.854 38.250 39.000 0.174 0.000 0.954 214 F HN 0.064 nan 8.300 nan 0.000 0.497 215 P HA -0.157 nan 4.420 nan 0.000 0.218 215 P C 0.876 177.925 177.300 -0.418 0.000 1.146 215 P CA 1.934 64.845 63.100 -0.315 0.000 0.813 215 P CB -0.162 31.365 31.700 -0.289 0.000 0.778 216 D N -1.067 119.224 120.400 -0.182 0.000 2.077 216 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 216 D C 1.833 177.927 176.300 -0.343 0.000 0.986 216 D CA 0.946 54.872 54.000 -0.123 0.000 0.829 216 D CB -1.108 39.782 40.800 0.150 0.000 0.983 216 D HN 0.177 nan 8.370 nan 0.000 0.453 217 F N 1.794 121.341 119.950 -0.672 0.000 2.154 217 F HA -0.247 4.280 4.527 -0.000 0.000 0.301 217 F C 2.087 177.496 175.800 -0.652 0.000 1.087 217 F CA 1.095 58.444 58.000 -1.085 0.000 1.274 217 F CB 0.027 38.572 39.000 -0.758 0.000 1.009 217 F HN -0.230 nan 8.300 nan 0.000 0.485 218 V N 0.380 119.818 119.914 -0.794 0.000 2.283 218 V HA -0.311 3.809 4.120 -0.000 0.000 0.243 218 V C 2.268 178.101 176.094 -0.434 0.000 1.039 218 V CA 2.366 64.196 62.300 -0.784 0.000 1.016 218 V CB -1.097 30.313 31.823 -0.687 0.000 0.650 218 V HN 0.441 nan 8.190 nan 0.000 0.449 219 H N -0.170 118.667 119.070 -0.388 0.000 2.390 219 H HA -0.216 4.340 4.556 -0.000 0.000 0.298 219 H C 2.299 177.497 175.328 -0.216 0.000 1.106 219 H CA 1.219 57.128 56.048 -0.232 0.000 1.297 219 H CB 0.055 29.736 29.762 -0.136 0.000 1.375 219 H HN 0.488 nan 8.280 nan 0.000 0.509 220 A N 0.326 123.033 122.820 -0.188 0.000 1.898 220 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 220 A C 2.532 180.015 177.584 -0.169 0.000 1.181 220 A CA 1.337 53.270 52.037 -0.172 0.000 0.620 220 A CB -0.749 18.082 19.000 -0.281 0.000 0.819 220 A HN 0.299 nan 8.150 nan 0.000 0.442 221 V N -0.066 119.617 119.914 -0.385 0.000 2.719 221 V HA -0.026 4.094 4.120 -0.000 0.000 0.252 221 V C 0.889 176.899 176.094 -0.139 0.000 1.065 221 V CA 0.949 63.049 62.300 -0.334 0.000 1.086 221 V CB -0.569 30.815 31.823 -0.732 0.000 0.700 221 V HN 0.324 nan 8.190 nan 0.000 0.467 222 K N 0.913 121.206 120.400 -0.178 0.000 2.187 222 K HA 0.215 4.535 4.320 -0.000 0.000 0.247 222 K C -2.221 174.306 176.600 -0.121 0.000 1.019 222 K CA -1.700 54.495 56.287 -0.154 0.000 0.893 222 K CB -0.514 31.887 32.500 -0.165 0.000 1.025 222 K HN 0.146 nan 8.250 nan 0.000 0.500 223 P HA -0.093 nan 4.420 nan 0.000 0.266 223 P C -0.418 176.796 177.300 -0.143 0.000 1.180 223 P CA 0.666 63.615 63.100 -0.253 0.000 0.765 223 P CB 0.315 31.877 31.700 -0.230 0.000 0.806 224 E N 4.375 124.521 120.200 -0.091 0.000 2.366 224 E HA 0.064 4.414 4.350 -0.000 0.000 0.266 224 E C -1.412 175.144 176.600 -0.072 0.000 1.051 224 E CA -1.556 54.851 56.400 0.012 0.000 0.884 224 E CB 0.108 29.895 29.700 0.145 0.000 1.006 224 E HN 0.368 nan 8.360 nan 0.000 0.417 225 P HA -0.207 nan 4.420 nan 0.000 0.220 225 P C 1.100 178.413 177.300 0.021 0.000 1.148 225 P CA 1.425 64.507 63.100 -0.030 0.000 0.803 225 P CB -0.069 31.627 31.700 -0.006 0.000 0.782 226 H N -1.189 117.937 119.070 0.093 0.000 2.276 226 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 226 H C 1.508 176.955 175.328 0.199 0.000 1.073 226 H CA 1.576 57.666 56.048 0.069 0.000 1.311 226 H CB -1.320 28.408 29.762 -0.056 0.000 1.379 226 H HN 0.277 nan 8.280 nan 0.000 0.494 227 W N 0.290 121.347 121.300 -0.406 0.000 2.998 227 W HA 0.672 5.332 4.660 -0.000 0.000 0.336 227 W C 0.428 176.834 176.519 -0.189 0.000 1.112 227 W CA -0.776 56.461 57.345 -0.181 0.000 1.682 227 W CB -0.688 28.734 29.460 -0.063 0.000 1.065 227 W HN 0.504 nan 8.180 nan 0.000 0.570 228 A N 1.157 123.925 122.820 -0.087 0.000 2.815 228 A HA -0.088 4.232 4.320 -0.000 0.000 0.292 228 A C -0.455 176.864 177.584 -0.442 0.000 1.457 228 A CA 1.175 53.078 52.037 -0.224 0.000 0.735 228 A CB -2.396 16.514 19.000 -0.149 0.000 1.056 228 A HN 0.425 nan 8.150 nan 0.000 0.474 229 I N 0.049 120.226 120.570 -0.655 0.000 2.969 229 I HA 0.583 4.753 4.170 -0.000 0.000 0.307 229 I C -2.427 173.362 176.117 -0.547 0.000 1.149 229 I CA -2.414 58.439 61.300 -0.745 0.000 1.008 229 I CB 2.805 39.969 38.000 -1.394 0.000 1.232 229 I HN 0.232 nan 8.210 nan 0.000 0.435 230 P HA 0.289 nan 4.420 nan 0.000 0.285 230 P C -1.421 175.678 177.300 -0.336 0.000 1.280 230 P CA -0.744 62.100 63.100 -0.427 0.000 0.862 230 P CB 1.259 32.767 31.700 -0.319 0.000 1.153 231 Q N 0.310 119.960 119.800 -0.249 0.000 2.286 231 Q HA 0.456 4.796 4.340 -0.000 0.000 0.257 231 Q C 0.882 176.793 176.000 -0.148 0.000 0.941 231 Q CA 0.825 56.517 55.803 -0.186 0.000 0.912 231 Q CB -0.512 28.137 28.738 -0.150 0.000 1.192 231 Q HN 0.782 nan 8.270 nan 0.000 0.410 232 G N 3.859 112.579 108.800 -0.134 0.000 2.412 232 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.297 232 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.297 232 G C -0.632 174.210 174.900 -0.097 0.000 0.965 232 G CA 0.730 45.768 45.100 -0.103 0.000 1.134 232 G HN 0.547 nan 8.290 nan 0.000 0.511 233 Q N -1.156 118.569 119.800 -0.124 0.000 2.353 233 Q HA 0.487 4.827 4.340 -0.000 0.000 0.275 233 Q C 0.479 176.424 176.000 -0.091 0.000 1.029 233 Q CA -0.257 55.497 55.803 -0.082 0.000 0.848 233 Q CB 1.763 30.473 28.738 -0.046 0.000 1.390 233 Q HN 0.386 nan 8.270 nan 0.000 0.401 234 S N -0.658 114.933 115.700 -0.181 0.000 2.556 234 S HA 0.209 4.679 4.470 -0.000 0.000 0.216 234 S C 0.896 175.493 174.600 -0.005 0.000 0.970 234 S CA -0.049 57.843 58.200 -0.514 0.000 0.912 234 S CB 0.402 62.775 63.200 -1.378 0.000 0.790 234 S HN 0.614 nan 8.310 nan 0.000 0.504 235 A N 2.446 125.428 122.820 0.271 0.000 3.077 235 A HA 0.522 4.842 4.320 -0.000 0.000 0.255 235 A C 0.198 178.070 177.584 0.480 0.000 1.728 235 A CA -0.540 51.760 52.037 0.438 0.000 1.383 235 A CB -1.162 18.010 19.000 0.286 0.000 1.097 235 A HN 0.857 nan 8.150 nan 0.000 0.634 236 H N -3.803 115.478 119.070 0.353 0.000 2.918 236 H HA 0.517 5.073 4.556 -0.000 0.000 0.303 236 H C -0.331 175.219 175.328 0.369 0.000 1.380 236 H CA -0.745 55.484 56.048 0.302 0.000 1.134 236 H CB 0.271 30.159 29.762 0.210 0.000 1.842 236 H HN 0.020 nan 8.280 nan 0.000 0.533 237 D N 0.039 120.587 120.400 0.247 0.000 2.077 237 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 237 D C 2.134 178.483 176.300 0.082 0.000 0.986 237 D CA 3.001 57.114 54.000 0.187 0.000 0.829 237 D CB -0.652 40.259 40.800 0.185 0.000 0.983 237 D HN 0.758 nan 8.370 nan 0.000 0.453 238 T N -1.007 113.566 114.554 0.031 0.000 2.803 238 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 238 T C 1.891 176.555 174.700 -0.060 0.000 1.052 238 T CA 0.815 62.929 62.100 0.024 0.000 1.136 238 T CB -0.663 68.262 68.868 0.094 0.000 0.864 238 T HN 0.103 nan 8.240 nan 0.000 0.467 239 F N 0.945 120.628 119.950 -0.445 0.000 2.060 239 F HA 0.117 4.644 4.527 -0.000 0.000 0.295 239 F C 1.864 177.482 175.800 -0.303 0.000 1.120 239 F CA 0.427 58.132 58.000 -0.492 0.000 1.205 239 F CB -0.691 37.833 39.000 -0.793 0.000 0.986 239 F HN 0.139 nan 8.300 nan 0.000 0.470 240 W N 0.594 121.755 121.300 -0.232 0.000 2.519 240 W HA -0.073 4.587 4.660 -0.000 0.000 0.266 240 W C 2.280 178.708 176.519 -0.153 0.000 1.253 240 W CA 0.820 58.018 57.345 -0.244 0.000 1.274 240 W CB -0.570 28.868 29.460 -0.037 0.000 1.114 240 W HN 0.092 nan 8.180 nan 0.000 0.596 241 D N -0.212 120.246 120.400 0.096 0.000 2.087 241 D HA -0.304 4.336 4.640 -0.000 0.000 0.192 241 D C 1.888 178.199 176.300 0.018 0.000 0.993 241 D CA 1.591 55.629 54.000 0.064 0.000 0.828 241 D CB -0.715 40.127 40.800 0.070 0.000 0.968 241 D HN 0.199 nan 8.370 nan 0.000 0.448 242 Y N 0.618 120.844 120.300 -0.124 0.000 2.114 242 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 242 Y C 2.326 178.132 175.900 -0.157 0.000 1.165 242 Y CA 1.782 59.809 58.100 -0.121 0.000 1.148 242 Y CB -0.492 37.898 38.460 -0.116 0.000 0.972 242 Y HN -0.097 nan 8.280 nan 0.000 0.504 243 V N 0.172 120.000 119.914 -0.143 0.000 2.255 243 V HA -0.373 3.747 4.120 -0.000 0.000 0.247 243 V C 2.659 178.699 176.094 -0.091 0.000 1.051 243 V CA 2.397 64.591 62.300 -0.177 0.000 1.018 243 V CB -1.349 30.277 31.823 -0.329 0.000 0.641 243 V HN 0.677 nan 8.190 nan 0.000 0.445 244 S N -0.025 115.661 115.700 -0.024 0.000 2.400 244 S HA -0.128 4.342 4.470 -0.000 0.000 0.232 244 S C 1.674 176.241 174.600 -0.054 0.000 1.025 244 S CA 1.589 59.792 58.200 0.006 0.000 0.993 244 S CB -0.583 62.640 63.200 0.038 0.000 0.808 244 S HN 0.537 nan 8.310 nan 0.000 0.478 245 L N 0.284 121.435 121.223 -0.120 0.000 2.611 245 L HA 0.338 4.677 4.340 -0.000 0.000 0.229 245 L C 0.843 177.582 176.870 -0.219 0.000 1.137 245 L CA 0.148 54.898 54.840 -0.151 0.000 0.901 245 L CB 0.042 42.006 42.059 -0.158 0.000 1.098 245 L HN 0.255 nan 8.230 nan 0.000 0.456 246 Q N -0.337 119.319 119.800 -0.240 0.000 2.903 246 Q HA 0.196 4.536 4.340 -0.000 0.000 0.342 246 Q C -1.850 174.077 176.000 -0.121 0.000 0.808 246 Q CA -1.190 54.453 55.803 -0.266 0.000 1.004 246 Q CB 1.134 29.512 28.738 -0.600 0.000 1.470 246 Q HN 0.037 nan 8.270 nan 0.000 0.387 247 P HA -0.265 nan 4.420 nan 0.000 0.219 247 P C 1.039 178.342 177.300 0.006 0.000 1.144 247 P CA 1.394 64.483 63.100 -0.017 0.000 0.806 247 P CB 0.189 31.880 31.700 -0.015 0.000 0.771 248 E N 0.477 120.672 120.200 -0.007 0.000 2.147 248 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 248 E C 1.765 178.387 176.600 0.038 0.000 1.005 248 E CA 2.137 58.546 56.400 0.015 0.000 0.810 248 E CB -1.639 28.068 29.700 0.012 0.000 0.736 248 E HN 0.335 nan 8.360 nan 0.000 0.460 249 T N -0.270 114.309 114.554 0.041 0.000 2.962 249 T HA -0.048 4.302 4.350 -0.000 0.000 0.270 249 T C 2.023 176.815 174.700 0.153 0.000 1.088 249 T CA 0.840 62.998 62.100 0.097 0.000 1.127 249 T CB -0.461 68.476 68.868 0.116 0.000 0.883 249 T HN 0.183 nan 8.240 nan 0.000 0.493 250 L N 0.339 121.643 121.223 0.135 0.000 2.021 250 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 250 L C 2.807 179.819 176.870 0.236 0.000 1.074 250 L CA 2.360 57.308 54.840 0.179 0.000 0.760 250 L CB -0.990 41.149 42.059 0.134 0.000 0.889 250 L HN 0.488 nan 8.230 nan 0.000 0.433 251 H N -0.107 119.013 119.070 0.083 0.000 2.289 251 H HA -0.256 4.300 4.556 -0.000 0.000 0.294 251 H C 2.319 177.737 175.328 0.150 0.000 1.095 251 H CA 2.102 58.215 56.048 0.110 0.000 1.256 251 H CB 0.110 29.907 29.762 0.058 0.000 1.359 251 H HN 0.402 nan 8.280 nan 0.000 0.487 252 N N -0.423 118.246 118.700 -0.052 0.000 2.080 252 N HA -0.153 4.587 4.740 -0.000 0.000 0.189 252 N C 2.054 177.563 175.510 -0.001 0.000 1.036 252 N CA 1.265 54.114 53.050 -0.334 0.000 0.846 252 N CB 0.155 37.995 38.487 -1.078 0.000 1.015 252 N HN 0.109 nan 8.380 nan 0.000 0.423 253 V N 1.645 121.693 119.914 0.223 0.000 2.277 253 V HA -0.325 3.795 4.120 -0.000 0.000 0.253 253 V C 2.480 178.793 176.094 0.365 0.000 1.067 253 V CA 1.783 64.351 62.300 0.447 0.000 1.047 253 V CB -0.602 31.479 31.823 0.430 0.000 0.649 253 V HN 0.385 nan 8.190 nan 0.000 0.447 254 M N -0.739 119.050 119.600 0.315 0.000 2.352 254 M HA -0.241 4.239 4.480 -0.000 0.000 0.260 254 M C 1.810 178.238 176.300 0.215 0.000 1.068 254 M CA 2.170 57.617 55.300 0.245 0.000 1.082 254 M CB -0.985 31.749 32.600 0.224 0.000 1.262 254 M HN 0.462 nan 8.290 nan 0.000 0.444 255 W N -0.318 121.021 121.300 0.065 0.000 2.305 255 W HA -0.217 4.443 4.660 -0.000 0.000 0.308 255 W C 2.546 179.111 176.519 0.077 0.000 1.226 255 W CA 2.252 59.618 57.345 0.035 0.000 1.253 255 W CB -1.315 28.105 29.460 -0.066 0.000 1.146 255 W HN 0.419 nan 8.180 nan 0.000 0.507 256 A N -0.517 122.506 122.820 0.339 0.000 1.883 256 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 256 A C 1.955 179.692 177.584 0.255 0.000 1.186 256 A CA 2.099 54.314 52.037 0.296 0.000 0.624 256 A CB -0.747 18.467 19.000 0.355 0.000 0.822 256 A HN 0.144 nan 8.150 nan 0.000 0.444 257 M N 0.732 120.493 119.600 0.267 0.000 2.476 257 M HA -0.013 4.467 4.480 -0.000 0.000 0.262 257 M C 1.593 177.982 176.300 0.147 0.000 1.079 257 M CA 0.955 56.392 55.300 0.228 0.000 1.104 257 M CB -1.573 31.185 32.600 0.262 0.000 1.409 257 M HN 0.587 nan 8.290 nan 0.000 0.467 258 S N 0.548 116.322 115.700 0.122 0.000 2.634 258 S HA 0.001 4.471 4.470 -0.000 0.000 0.254 258 S C 0.945 175.597 174.600 0.087 0.000 1.299 258 S CA -0.067 58.169 58.200 0.061 0.000 0.974 258 S CB 0.961 64.153 63.200 -0.013 0.000 1.001 258 S HN 0.221 nan 8.310 nan 0.000 0.584 259 D N 0.268 120.706 120.400 0.063 0.000 2.277 259 D HA 0.052 4.692 4.640 -0.000 0.000 0.208 259 D C 2.015 178.382 176.300 0.112 0.000 0.962 259 D CA 0.423 54.468 54.000 0.075 0.000 0.865 259 D CB -0.171 40.660 40.800 0.051 0.000 0.939 259 D HN 0.373 nan 8.370 nan 0.000 0.510 260 R N 0.384 120.977 120.500 0.154 0.000 2.211 260 R HA -0.058 4.281 4.340 -0.000 0.000 0.240 260 R C 2.023 178.456 176.300 0.222 0.000 1.144 260 R CA 0.844 57.084 56.100 0.234 0.000 0.992 260 R CB -1.240 29.297 30.300 0.395 0.000 0.869 260 R HN 0.185 nan 8.270 nan 0.000 0.462 261 G N 0.919 109.836 108.800 0.196 0.000 2.813 261 G HA2 0.039 3.999 3.960 -0.000 0.000 0.209 261 G HA3 0.039 3.999 3.960 -0.000 0.000 0.209 261 G C 0.905 175.884 174.900 0.132 0.000 1.150 261 G CA 0.082 45.290 45.100 0.181 0.000 0.785 261 G HN 0.427 nan 8.290 nan 0.000 0.535 262 I N -1.195 119.439 120.570 0.107 0.000 2.953 262 I HA 0.345 4.515 4.170 -0.000 0.000 0.325 262 I C -2.549 173.594 176.117 0.043 0.000 1.421 262 I CA -2.264 59.076 61.300 0.066 0.000 0.845 262 I CB 1.197 39.229 38.000 0.053 0.000 2.186 262 I HN -0.245 nan 8.210 nan 0.000 0.604 263 P HA 0.162 nan 4.420 nan 0.000 0.272 263 P C 0.401 177.674 177.300 -0.044 0.000 1.230 263 P CA -0.232 62.883 63.100 0.026 0.000 0.788 263 P CB 0.974 32.704 31.700 0.051 0.000 0.949 264 R N 0.142 120.610 120.500 -0.054 0.000 2.246 264 R HA 0.210 4.550 4.340 -0.000 0.000 0.199 264 R C 0.560 176.760 176.300 -0.167 0.000 0.984 264 R CA 0.041 56.086 56.100 -0.091 0.000 1.015 264 R CB -0.068 30.199 30.300 -0.056 0.000 0.930 264 R HN 0.530 nan 8.270 nan 0.000 0.475 265 S N -1.622 113.958 115.700 -0.200 0.000 2.565 265 S HA 0.185 4.655 4.470 -0.000 0.000 0.274 265 S C -0.293 174.114 174.600 -0.321 0.000 1.144 265 S CA -1.009 56.999 58.200 -0.319 0.000 0.849 265 S CB 0.636 63.705 63.200 -0.219 0.000 1.103 265 S HN 0.069 nan 8.310 nan 0.000 0.455 266 Y N 2.056 122.115 120.300 -0.401 0.000 2.333 266 Y HA 0.021 4.571 4.550 -0.000 0.000 0.290 266 Y C 2.493 178.027 175.900 -0.610 0.000 1.144 266 Y CA 1.405 59.048 58.100 -0.762 0.000 1.228 266 Y CB -0.634 36.976 38.460 -1.418 0.000 0.985 266 Y HN 0.706 nan 8.280 nan 0.000 0.542 267 R N -0.499 119.854 120.500 -0.246 0.000 2.189 267 R HA -0.048 4.292 4.340 -0.000 0.000 0.223 267 R C 1.230 177.481 176.300 -0.081 0.000 1.092 267 R CA 1.609 57.617 56.100 -0.153 0.000 0.989 267 R CB -0.952 29.291 30.300 -0.094 0.000 0.876 267 R HN 0.317 nan 8.270 nan 0.000 0.457 268 T N -2.268 112.243 114.554 -0.072 0.000 3.214 268 T HA 0.320 4.670 4.350 -0.000 0.000 0.264 268 T C 0.243 174.965 174.700 0.035 0.000 1.012 268 T CA -0.474 61.623 62.100 -0.005 0.000 0.901 268 T CB 0.095 68.962 68.868 -0.002 0.000 1.070 268 T HN 0.023 nan 8.240 nan 0.000 0.561 269 M N 1.992 121.607 119.600 0.026 0.000 2.314 269 M HA 0.400 4.880 4.480 -0.000 0.000 0.342 269 M C -0.138 176.287 176.300 0.208 0.000 1.171 269 M CA -0.436 54.932 55.300 0.113 0.000 1.098 269 M CB 1.223 33.871 32.600 0.081 0.000 1.559 269 M HN 0.124 nan 8.290 nan 0.000 0.459 270 E N 1.396 121.731 120.200 0.226 0.000 2.312 270 E HA 0.610 4.960 4.350 -0.000 0.000 0.259 270 E C -0.450 176.208 176.600 0.098 0.000 1.122 270 E CA -0.525 55.955 56.400 0.134 0.000 0.922 270 E CB 1.371 31.127 29.700 0.094 0.000 1.109 270 E HN 0.838 nan 8.360 nan 0.000 0.442 271 G N 0.742 109.350 108.800 -0.321 0.000 2.731 271 G HA2 0.562 4.522 3.960 -0.000 0.000 0.298 271 G HA3 0.562 4.522 3.960 -0.000 0.000 0.298 271 G C -1.559 172.853 174.900 -0.813 0.000 1.424 271 G CA -0.605 44.288 45.100 -0.347 0.000 1.029 271 G HN 0.249 nan 8.290 nan 0.000 0.518 272 F N 0.573 120.467 119.950 -0.093 0.000 2.565 272 F HA 0.554 5.081 4.527 -0.000 0.000 0.313 272 F C 1.173 176.885 175.800 -0.147 0.000 1.091 272 F CA -0.591 57.274 58.000 -0.226 0.000 0.915 272 F CB 2.713 41.528 39.000 -0.310 0.000 1.208 272 F HN 0.585 nan 8.300 nan 0.000 0.453 273 G N 1.076 109.916 108.800 0.067 0.000 2.712 273 G HA2 0.112 4.072 3.960 -0.000 0.000 0.212 273 G HA3 0.112 4.072 3.960 -0.000 0.000 0.212 273 G C 1.215 176.170 174.900 0.093 0.000 1.142 273 G CA 0.731 45.934 45.100 0.172 0.000 0.789 273 G HN 0.822 nan 8.290 nan 0.000 0.535 274 I N -0.769 119.791 120.570 -0.018 0.000 4.773 274 I HA -0.358 3.812 4.170 -0.000 0.000 0.042 274 I C 0.666 176.688 176.117 -0.158 0.000 0.630 274 I CA 1.668 62.855 61.300 -0.188 0.000 0.606 274 I CB -1.338 36.445 38.000 -0.363 0.000 0.584 274 I HN 0.277 nan 8.210 nan 0.000 0.154 275 H N 2.308 121.394 119.070 0.026 0.000 2.998 275 H HA 0.118 4.674 4.556 -0.000 0.000 0.353 275 H C 0.115 175.385 175.328 -0.096 0.000 1.099 275 H CA 0.938 56.907 56.048 -0.131 0.000 1.393 275 H CB -0.035 29.478 29.762 -0.414 0.000 1.343 275 H HN 0.276 nan 8.280 nan 0.000 0.609 276 T N 4.340 118.870 114.554 -0.039 0.000 2.729 276 T HA 0.284 4.634 4.350 -0.000 0.000 0.296 276 T C 0.347 175.005 174.700 -0.070 0.000 0.928 276 T CA -0.167 61.918 62.100 -0.024 0.000 1.045 276 T CB -0.136 68.688 68.868 -0.073 0.000 0.902 276 T HN 0.254 nan 8.240 nan 0.000 0.500 277 F N 1.350 121.262 119.950 -0.065 0.000 2.544 277 F HA 0.656 5.183 4.527 -0.000 0.000 0.378 277 F C 1.118 176.915 175.800 -0.005 0.000 1.112 277 F CA -1.369 56.614 58.000 -0.028 0.000 1.115 277 F CB 1.250 40.207 39.000 -0.071 0.000 1.436 277 F HN 0.146 nan 8.300 nan 0.000 0.496 278 R N 0.559 121.184 120.500 0.208 0.000 2.686 278 R HA 0.608 4.948 4.340 -0.000 0.000 0.286 278 R C -1.681 174.617 176.300 -0.003 0.000 0.969 278 R CA -0.852 55.265 56.100 0.028 0.000 0.898 278 R CB 1.955 32.225 30.300 -0.051 0.000 1.183 278 R HN 0.454 nan 8.270 nan 0.000 0.456 279 L N 4.221 125.404 121.223 -0.066 0.000 2.296 279 L HA 0.488 4.828 4.340 -0.000 0.000 0.286 279 L C -0.635 176.179 176.870 -0.093 0.000 1.023 279 L CA -0.936 53.862 54.840 -0.071 0.000 0.812 279 L CB 1.421 43.438 42.059 -0.071 0.000 1.223 279 L HN 0.362 nan 8.230 nan 0.000 0.421 280 I N 3.351 123.871 120.570 -0.084 0.000 2.382 280 I HA 0.250 4.420 4.170 -0.000 0.000 0.286 280 I C 0.045 176.117 176.117 -0.076 0.000 1.002 280 I CA -0.801 60.450 61.300 -0.082 0.000 1.135 280 I CB 1.116 39.075 38.000 -0.068 0.000 1.288 280 I HN 0.606 nan 8.210 nan 0.000 0.448 281 N N 4.962 123.619 118.700 -0.071 0.000 2.405 281 N HA 0.345 5.085 4.740 -0.000 0.000 0.269 281 N C 0.861 176.340 175.510 -0.052 0.000 1.249 281 N CA -0.285 52.727 53.050 -0.063 0.000 0.974 281 N CB 0.630 39.083 38.487 -0.058 0.000 1.204 281 N HN 0.506 nan 8.380 nan 0.000 0.565 282 A N -0.739 122.055 122.820 -0.045 0.000 2.178 282 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 282 A C 1.496 179.061 177.584 -0.032 0.000 1.157 282 A CA 1.189 53.204 52.037 -0.036 0.000 0.689 282 A CB -0.781 18.201 19.000 -0.031 0.000 0.787 282 A HN 0.814 nan 8.150 nan 0.000 0.465 283 E N -1.906 118.273 120.200 -0.035 0.000 2.474 283 E HA 0.309 4.659 4.350 -0.000 0.000 0.195 283 E C 1.186 177.765 176.600 -0.035 0.000 1.039 283 E CA 0.605 56.986 56.400 -0.032 0.000 0.881 283 E CB 0.125 29.806 29.700 -0.030 0.000 0.970 283 E HN 0.659 nan 8.360 nan 0.000 0.486 284 G N 1.734 110.509 108.800 -0.042 0.000 2.176 284 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.253 284 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.253 284 G C 0.333 175.198 174.900 -0.058 0.000 0.979 284 G CA 0.434 45.506 45.100 -0.047 0.000 0.641 284 G HN 0.217 nan 8.290 nan 0.000 0.530 285 K N 1.188 121.552 120.400 -0.060 0.000 2.416 285 K HA 0.632 4.952 4.320 -0.000 0.000 0.283 285 K C 0.626 177.165 176.600 -0.102 0.000 1.037 285 K CA 0.596 56.839 56.287 -0.074 0.000 0.995 285 K CB 0.506 32.969 32.500 -0.062 0.000 0.938 285 K HN 0.834 nan 8.250 nan 0.000 0.475 286 A N 3.871 126.607 122.820 -0.140 0.000 2.306 286 A HA 0.534 4.854 4.320 -0.000 0.000 0.314 286 A C -0.772 176.648 177.584 -0.273 0.000 1.164 286 A CA -0.546 51.364 52.037 -0.212 0.000 0.822 286 A CB 0.837 19.677 19.000 -0.267 0.000 1.130 286 A HN 0.757 nan 8.150 nan 0.000 0.496 287 T N 2.188 116.576 114.554 -0.276 0.000 2.879 287 T HA 0.500 4.849 4.350 -0.000 0.000 0.290 287 T C -0.699 173.856 174.700 -0.242 0.000 0.993 287 T CA -0.165 61.791 62.100 -0.241 0.000 0.975 287 T CB 0.407 69.213 68.868 -0.103 0.000 0.981 287 T HN 0.335 nan 8.240 nan 0.000 0.439 288 F N 2.201 122.133 119.950 -0.031 0.000 2.471 288 F HA 0.515 5.042 4.527 -0.000 0.000 0.353 288 F C 0.647 176.411 175.800 -0.060 0.000 1.113 288 F CA -0.363 57.613 58.000 -0.040 0.000 1.262 288 F CB 0.636 39.616 39.000 -0.033 0.000 1.146 288 F HN 0.264 nan 8.300 nan 0.000 0.578 289 V N 4.514 124.491 119.914 0.105 0.000 2.971 289 V HA 0.640 4.760 4.120 -0.000 0.000 0.309 289 V C -1.017 174.975 176.094 -0.170 0.000 1.130 289 V CA -0.760 61.492 62.300 -0.078 0.000 0.964 289 V CB 2.227 33.923 31.823 -0.211 0.000 1.029 289 V HN 0.794 nan 8.190 nan 0.000 0.427 290 R N 3.852 124.263 120.500 -0.148 0.000 2.740 290 R HA 0.588 4.928 4.340 -0.000 0.000 0.282 290 R C -1.884 174.374 176.300 -0.072 0.000 0.969 290 R CA -0.561 55.461 56.100 -0.131 0.000 0.918 290 R CB 2.237 32.571 30.300 0.057 0.000 1.175 290 R HN 0.612 nan 8.270 nan 0.000 0.464 291 F N 2.141 122.106 119.950 0.026 0.000 2.411 291 F HA 0.389 4.916 4.527 -0.000 0.000 0.352 291 F C 0.483 176.117 175.800 -0.276 0.000 1.123 291 F CA -0.389 57.532 58.000 -0.131 0.000 1.044 291 F CB 1.071 39.929 39.000 -0.237 0.000 1.135 291 F HN 0.180 nan 8.300 nan 0.000 0.461 292 H N 2.181 121.194 119.070 -0.095 0.000 2.589 292 H HA 0.208 4.764 4.556 -0.000 0.000 0.351 292 H C -1.369 173.739 175.328 -0.366 0.000 1.074 292 H CA -0.801 55.122 56.048 -0.208 0.000 1.203 292 H CB 1.702 31.439 29.762 -0.042 0.000 1.558 292 H HN 0.670 nan 8.280 nan 0.000 0.522 293 W N 2.987 124.150 121.300 -0.229 0.000 2.429 293 W HA 0.280 4.940 4.660 -0.000 0.000 0.314 293 W C 0.017 176.483 176.519 -0.088 0.000 1.062 293 W CA -0.824 56.411 57.345 -0.183 0.000 1.211 293 W CB 1.477 30.663 29.460 -0.457 0.000 1.305 293 W HN 0.433 nan 8.180 nan 0.000 0.476 294 K N 5.360 125.946 120.400 0.310 0.000 2.323 294 K HA 0.493 4.813 4.320 -0.000 0.000 0.259 294 K C -2.479 174.261 176.600 0.233 0.000 0.947 294 K CA -1.600 54.822 56.287 0.225 0.000 0.819 294 K CB 1.405 34.015 32.500 0.183 0.000 1.109 294 K HN 0.093 nan 8.250 nan 0.000 0.429 295 P HA 0.128 nan 4.420 nan 0.000 0.282 295 P C -0.241 177.133 177.300 0.124 0.000 1.262 295 P CA -0.383 62.809 63.100 0.153 0.000 0.773 295 P CB 0.958 32.730 31.700 0.121 0.000 0.879 296 L N 1.172 122.463 121.223 0.113 0.000 2.592 296 L HA 0.198 4.538 4.340 -0.000 0.000 0.227 296 L C 1.434 178.345 176.870 0.068 0.000 1.127 296 L CA -0.100 54.798 54.840 0.096 0.000 0.884 296 L CB -0.290 41.833 42.059 0.106 0.000 1.065 296 L HN 0.396 nan 8.230 nan 0.000 0.457 297 A N 0.000 122.853 122.820 0.056 0.000 2.254 297 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 297 A CA 0.000 52.059 52.037 0.036 0.000 0.836 297 A CB 0.000 19.011 19.000 0.018 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486