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 1a5w_1_A DATA FIRST_RESID 54 DATA SEQUENCE GLGPLQIWQT DFTLEPRMAP RSWLAVTVDT ASSAIVVTQH GRVTSVAAQH DATA SEQUENCE HWATAIAVLG RPKAIKTDNG SCFTSKSTRE WLARWGIAHT TGIPGNSQGQ DATA SEQUENCE AMVERANRLL KDKIRVLAEG DGFMKRIPTS KQGELLAKAM YALNHF 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 54 G C 0.000 174.900 174.900 0.000 0.000 0.946 54 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 55 L N 1.121 122.345 121.223 0.002 0.000 2.468 55 L HA 0.288 4.628 4.340 0.000 0.000 0.225 55 L C 1.294 178.166 176.870 0.004 0.000 1.139 55 L CA 1.148 55.989 54.840 0.003 0.000 0.792 55 L CB -1.545 40.516 42.059 0.004 0.000 0.916 55 L HN 0.294 nan 8.230 nan 0.000 0.446 56 G N -0.998 107.805 108.800 0.004 0.000 2.753 56 G HA2 0.699 4.660 3.960 0.000 0.000 0.285 56 G HA3 0.699 4.660 3.960 0.000 0.000 0.285 56 G C -2.618 172.285 174.900 0.005 0.000 1.344 56 G CA -1.001 44.103 45.100 0.006 0.000 1.050 56 G HN 0.169 nan 8.290 nan 0.000 0.532 57 P HA 0.485 nan 4.420 nan 0.000 0.284 57 P C -0.442 176.862 177.300 0.008 0.000 1.258 57 P CA -0.748 62.356 63.100 0.008 0.000 0.824 57 P CB 1.124 32.831 31.700 0.012 0.000 1.038 58 L N 1.039 122.263 121.223 0.002 0.000 2.473 58 L HA 0.104 4.444 4.340 0.000 0.000 0.268 58 L C 1.238 178.108 176.870 0.001 0.000 1.215 58 L CA 0.105 54.941 54.840 -0.007 0.000 0.823 58 L CB -0.039 42.009 42.059 -0.018 0.000 1.099 58 L HN 0.298 nan 8.230 nan 0.000 0.483 59 Q N 3.277 123.065 119.800 -0.020 0.000 2.553 59 Q HA 0.387 4.727 4.340 0.000 0.000 0.221 59 Q C -1.009 174.943 176.000 -0.081 0.000 1.219 59 Q CA 0.170 55.962 55.803 -0.018 0.000 0.955 59 Q CB 0.143 28.847 28.738 -0.056 0.000 1.399 59 Q HN 0.401 nan 8.270 nan 0.000 0.551 60 I N 2.340 122.923 120.570 0.020 0.000 2.465 60 I HA 0.364 4.535 4.170 0.000 0.000 0.291 60 I C -0.650 175.602 176.117 0.226 0.000 1.014 60 I CA -0.852 60.457 61.300 0.015 0.000 1.093 60 I CB 1.463 39.471 38.000 0.014 0.000 1.267 60 I HN 0.263 nan 8.210 nan 0.000 0.431 61 W N 4.039 125.307 121.300 -0.053 0.000 2.578 61 W HA 0.545 5.205 4.660 0.000 0.000 0.353 61 W C -0.380 176.130 176.519 -0.015 0.000 1.088 61 W CA -0.936 56.391 57.345 -0.031 0.000 1.235 61 W CB 0.907 30.345 29.460 -0.037 0.000 1.362 61 W HN 0.328 nan 8.180 nan 0.000 0.592 62 Q N 0.936 120.870 119.800 0.223 0.000 2.340 62 Q HA 0.591 4.931 4.340 0.000 0.000 0.268 62 Q C -0.707 175.373 176.000 0.133 0.000 1.031 62 Q CA -0.440 55.441 55.803 0.130 0.000 0.804 62 Q CB 2.499 31.276 28.738 0.065 0.000 1.286 62 Q HN 0.191 nan 8.270 nan 0.000 0.448 63 T N 2.070 116.697 114.554 0.123 0.000 2.861 63 T HA 0.530 4.881 4.350 0.000 0.000 0.287 63 T C -1.119 173.569 174.700 -0.021 0.000 1.003 63 T CA -0.748 61.413 62.100 0.101 0.000 0.977 63 T CB 1.237 70.321 68.868 0.360 0.000 0.996 63 T HN 0.731 nan 8.240 nan 0.000 0.448 64 D N 0.673 121.059 120.400 -0.023 0.000 2.677 64 D HA 0.505 5.145 4.640 0.000 0.000 0.298 64 D C -1.529 174.748 176.300 -0.040 0.000 1.250 64 D CA -0.817 53.259 54.000 0.127 0.000 0.888 64 D CB 0.527 41.417 40.800 0.150 0.000 1.397 64 D HN 0.354 nan 8.370 nan 0.000 0.461 65 F N -0.701 119.328 119.950 0.132 0.000 2.480 65 F HA 0.621 5.148 4.527 0.001 0.000 0.329 65 F C 0.576 176.527 175.800 0.252 0.000 1.091 65 F CA -0.412 57.666 58.000 0.130 0.000 0.972 65 F CB 2.596 41.606 39.000 0.017 0.000 1.150 65 F HN 0.299 nan 8.300 nan 0.000 0.467 66 T N 3.763 118.590 114.554 0.455 0.000 2.912 66 T HA 0.526 4.876 4.350 0.000 0.000 0.299 66 T C -1.755 173.019 174.700 0.123 0.000 1.052 66 T CA -0.579 61.691 62.100 0.284 0.000 0.996 66 T CB 1.042 69.982 68.868 0.121 0.000 1.070 66 T HN 0.443 nan 8.240 nan 0.000 0.465 67 L N 3.986 125.094 121.223 -0.192 0.000 2.276 67 L HA 0.746 5.086 4.340 0.000 0.000 0.286 67 L C -0.401 176.275 176.870 -0.323 0.000 1.061 67 L CA -0.068 54.395 54.840 -0.628 0.000 0.807 67 L CB 1.030 42.525 42.059 -0.941 0.000 1.177 67 L HN 0.670 nan 8.230 nan 0.000 0.429 68 E N 6.585 126.610 120.200 -0.292 0.000 2.518 68 E HA 0.444 4.794 4.350 0.000 0.000 0.240 68 E C -2.364 174.134 176.600 -0.169 0.000 0.996 68 E CA -2.285 54.015 56.400 -0.167 0.000 0.768 68 E CB 1.373 31.017 29.700 -0.094 0.000 1.329 68 E HN 0.373 nan 8.360 nan 0.000 0.408 69 P HA -0.079 nan 4.420 nan 0.000 0.221 69 P C 0.682 177.924 177.300 -0.098 0.000 1.145 69 P CA 0.832 63.848 63.100 -0.140 0.000 0.795 69 P CB 0.245 31.873 31.700 -0.120 0.000 0.775 70 R N -1.291 119.162 120.500 -0.079 0.000 2.285 70 R HA 0.067 4.407 4.340 0.000 0.000 0.213 70 R C 1.330 177.586 176.300 -0.073 0.000 1.068 70 R CA 0.799 56.862 56.100 -0.062 0.000 1.004 70 R CB -0.288 29.991 30.300 -0.035 0.000 0.873 70 R HN 0.222 nan 8.270 nan 0.000 0.467 71 M N -0.098 119.454 119.600 -0.079 0.000 2.404 71 M HA 0.230 4.711 4.480 0.000 0.000 0.271 71 M C 0.153 176.409 176.300 -0.073 0.000 1.128 71 M CA -0.282 54.974 55.300 -0.073 0.000 0.982 71 M CB 0.442 33.008 32.600 -0.057 0.000 1.445 71 M HN -0.066 nan 8.290 nan 0.000 0.495 72 A N 2.393 125.163 122.820 -0.082 0.000 2.483 72 A HA 0.236 4.556 4.320 0.000 0.000 0.238 72 A C -1.121 176.429 177.584 -0.057 0.000 1.070 72 A CA -0.630 51.365 52.037 -0.070 0.000 0.770 72 A CB -0.311 18.645 19.000 -0.075 0.000 1.008 72 A HN 0.213 nan 8.150 nan 0.000 0.497 73 P HA -0.025 nan 4.420 nan 0.000 0.229 73 P C 0.316 177.617 177.300 0.002 0.000 1.160 73 P CA 0.806 63.895 63.100 -0.019 0.000 0.777 73 P CB 0.175 31.870 31.700 -0.009 0.000 0.814 74 R N 0.595 121.094 120.500 -0.003 0.000 3.956 74 R HA 0.201 4.541 4.340 0.000 0.000 0.237 74 R C 0.974 177.284 176.300 0.016 0.000 1.552 74 R CA -0.020 56.098 56.100 0.030 0.000 1.529 74 R CB -0.293 30.010 30.300 0.005 0.000 1.376 74 R HN 0.128 nan 8.270 nan 0.000 0.733 75 S N -1.140 114.547 115.700 -0.021 0.000 2.575 75 S HA 0.062 4.533 4.470 0.000 0.000 0.215 75 S C 0.019 174.516 174.600 -0.170 0.000 0.966 75 S CA -0.565 57.558 58.200 -0.128 0.000 0.911 75 S CB 0.103 63.167 63.200 -0.227 0.000 0.780 75 S HN 0.396 nan 8.310 nan 0.000 0.514 76 W N 2.398 123.739 121.300 0.069 0.000 2.387 76 W HA 0.513 5.173 4.660 0.000 0.000 0.310 76 W C -0.459 176.196 176.519 0.226 0.000 1.181 76 W CA -0.867 56.569 57.345 0.152 0.000 1.333 76 W CB 0.473 30.021 29.460 0.147 0.000 1.286 76 W HN 0.083 nan 8.180 nan 0.000 0.455 77 L N 4.749 126.197 121.223 0.375 0.000 2.260 77 L HA 0.514 4.855 4.340 0.000 0.000 0.289 77 L C 0.644 177.550 176.870 0.060 0.000 1.057 77 L CA -0.832 54.125 54.840 0.195 0.000 0.811 77 L CB 0.508 42.607 42.059 0.066 0.000 1.184 77 L HN 0.418 nan 8.230 nan 0.000 0.429 78 A N 4.672 127.367 122.820 -0.209 0.000 2.320 78 A HA 0.640 4.960 4.320 0.000 0.000 0.287 78 A C -0.299 176.839 177.584 -0.744 0.000 1.181 78 A CA -0.351 51.072 52.037 -1.023 0.000 0.831 78 A CB 0.677 18.764 19.000 -1.522 0.000 1.102 78 A HN 0.459 nan 8.150 nan 0.000 0.513 79 V N 2.506 122.078 119.914 -0.570 0.000 2.540 79 V HA 0.574 4.694 4.120 0.000 0.000 0.302 79 V C 0.053 176.068 176.094 -0.132 0.000 1.035 79 V CA -0.368 61.791 62.300 -0.235 0.000 0.873 79 V CB 1.938 33.692 31.823 -0.116 0.000 0.992 79 V HN 0.893 nan 8.190 nan 0.000 0.428 80 T N 3.953 118.507 114.554 0.001 0.000 2.809 80 T HA 0.550 4.900 4.350 0.000 0.000 0.284 80 T C -0.506 174.106 174.700 -0.146 0.000 0.992 80 T CA -0.308 61.788 62.100 -0.005 0.000 0.957 80 T CB 1.612 70.463 68.868 -0.028 0.000 0.942 80 T HN 0.364 nan 8.240 nan 0.000 0.439 81 V N 3.594 123.442 119.914 -0.110 0.000 2.427 81 V HA 0.343 4.463 4.120 0.000 0.000 0.286 81 V C 0.106 176.111 176.094 -0.148 0.000 1.034 81 V CA -0.847 61.374 62.300 -0.132 0.000 0.893 81 V CB 1.654 33.438 31.823 -0.064 0.000 0.982 81 V HN 0.787 nan 8.190 nan 0.000 0.452 82 D N 3.462 123.742 120.400 -0.200 0.000 2.393 82 D HA 0.098 4.739 4.640 0.000 0.000 0.232 82 D C 1.469 177.785 176.300 0.026 0.000 1.192 82 D CA 0.096 54.059 54.000 -0.061 0.000 0.882 82 D CB 1.643 42.385 40.800 -0.097 0.000 1.038 82 D HN 0.736 nan 8.370 nan 0.000 0.499 83 T N 1.061 115.666 114.554 0.085 0.000 2.977 83 T HA -0.106 4.244 4.350 0.000 0.000 0.271 83 T C 1.672 176.393 174.700 0.035 0.000 1.105 83 T CA 0.928 63.055 62.100 0.044 0.000 1.116 83 T CB -0.015 68.884 68.868 0.052 0.000 0.878 83 T HN 0.285 nan 8.240 nan 0.000 0.509 84 A N 1.545 124.400 122.820 0.059 0.000 2.016 84 A HA 0.192 4.513 4.320 0.000 0.000 0.217 84 A C 2.509 180.103 177.584 0.018 0.000 1.162 84 A CA 1.315 53.377 52.037 0.041 0.000 0.662 84 A CB -0.352 18.684 19.000 0.059 0.000 0.812 84 A HN 0.732 nan 8.150 nan 0.000 0.450 85 S N -4.044 111.659 115.700 0.004 0.000 2.604 85 S HA 0.262 4.732 4.470 0.000 0.000 0.235 85 S C 0.737 175.298 174.600 -0.065 0.000 1.043 85 S CA 0.945 59.129 58.200 -0.028 0.000 0.997 85 S CB 0.178 63.359 63.200 -0.031 0.000 0.956 85 S HN 0.642 nan 8.310 nan 0.000 0.535 86 S N 0.551 116.211 115.700 -0.067 0.000 3.261 86 S HA -0.154 4.316 4.470 0.000 0.000 0.287 86 S C 0.530 175.040 174.600 -0.150 0.000 1.281 86 S CA 0.540 58.681 58.200 -0.099 0.000 1.053 86 S CB -2.099 61.039 63.200 -0.104 0.000 1.251 86 S HN 1.381 nan 8.310 nan 0.000 0.659 87 A N 0.257 122.982 122.820 -0.159 0.000 2.445 87 A HA 0.598 4.918 4.320 0.000 0.000 0.242 87 A C 0.123 177.578 177.584 -0.215 0.000 1.075 87 A CA 0.304 52.213 52.037 -0.212 0.000 0.777 87 A CB 0.193 19.072 19.000 -0.203 0.000 1.013 87 A HN 0.494 nan 8.150 nan 0.000 0.493 88 I N 1.897 122.339 120.570 -0.213 0.000 2.406 88 I HA 0.381 4.551 4.170 0.000 0.000 0.290 88 I C -0.686 175.341 176.117 -0.150 0.000 0.999 88 I CA -0.498 60.698 61.300 -0.173 0.000 1.124 88 I CB 2.106 40.026 38.000 -0.135 0.000 1.289 88 I HN 0.319 nan 8.210 nan 0.000 0.441 89 V N 6.990 126.816 119.914 -0.147 0.000 2.495 89 V HA 0.559 4.679 4.120 0.000 0.000 0.298 89 V C -0.572 175.547 176.094 0.041 0.000 1.031 89 V CA -0.741 61.507 62.300 -0.086 0.000 0.871 89 V CB 2.184 33.892 31.823 -0.190 0.000 0.988 89 V HN 0.458 nan 8.190 nan 0.000 0.432 90 V N 5.040 124.991 119.914 0.061 0.000 2.760 90 V HA 0.894 5.015 4.120 0.000 0.000 0.309 90 V C -0.218 175.937 176.094 0.100 0.000 1.077 90 V CA 0.135 62.483 62.300 0.081 0.000 0.910 90 V CB 2.595 34.428 31.823 0.018 0.000 1.008 90 V HN 1.088 nan 8.190 nan 0.000 0.424 91 T N 2.913 117.550 114.554 0.139 0.000 2.901 91 T HA 0.620 4.970 4.350 0.000 0.000 0.293 91 T C -0.773 173.887 174.700 -0.067 0.000 1.084 91 T CA -0.713 61.438 62.100 0.086 0.000 1.008 91 T CB 2.055 71.080 68.868 0.262 0.000 1.170 91 T HN 0.751 nan 8.240 nan 0.000 0.509 92 Q N 0.542 120.167 119.800 -0.293 0.000 2.282 92 Q HA 0.429 4.769 4.340 0.000 0.000 0.260 92 Q C -1.055 174.525 176.000 -0.700 0.000 0.964 92 Q CA -0.817 54.815 55.803 -0.286 0.000 0.880 92 Q CB 0.980 29.631 28.738 -0.145 0.000 1.286 92 Q HN 0.717 nan 8.270 nan 0.000 0.445 93 H N 0.756 119.928 119.070 0.170 0.000 2.930 93 H HA 0.186 4.742 4.556 0.000 0.000 0.371 93 H C 0.335 175.781 175.328 0.196 0.000 1.169 93 H CA -0.347 55.808 56.048 0.178 0.000 1.157 93 H CB 2.082 31.978 29.762 0.224 0.000 1.789 93 H HN 0.923 nan 8.280 nan 0.000 0.547 94 G N 0.850 109.783 108.800 0.222 0.000 2.464 94 G HA2 -0.000 3.960 3.960 0.000 0.000 0.217 94 G HA3 -0.000 3.960 3.960 0.000 0.000 0.217 94 G C 0.580 175.624 174.900 0.239 0.000 1.138 94 G CA 0.302 45.513 45.100 0.185 0.000 0.793 94 G HN 0.339 nan 8.290 nan 0.000 0.539 95 R N -1.350 119.226 120.500 0.127 0.000 2.707 95 R HA 0.396 4.736 4.340 0.000 0.000 0.272 95 R C -1.645 174.373 176.300 -0.471 0.000 1.011 95 R CA -0.715 55.312 56.100 -0.122 0.000 0.893 95 R CB 2.455 32.683 30.300 -0.120 0.000 1.233 95 R HN -0.079 nan 8.270 nan 0.000 0.464 96 V N 2.849 122.190 119.914 -0.955 0.000 2.299 96 V HA 0.208 4.328 4.120 0.000 0.000 0.255 96 V C 0.357 175.908 176.094 -0.904 0.000 1.100 96 V CA -0.118 61.381 62.300 -1.336 0.000 0.938 96 V CB 0.231 30.935 31.823 -1.866 0.000 1.139 96 V HN 0.900 nan 8.190 nan 0.000 0.490 97 T N 0.272 114.405 114.554 -0.702 0.000 2.888 97 T HA 0.369 4.720 4.350 0.000 0.000 0.288 97 T C 1.122 175.534 174.700 -0.480 0.000 1.063 97 T CA -0.226 61.576 62.100 -0.497 0.000 1.010 97 T CB 1.786 70.446 68.868 -0.346 0.000 1.214 97 T HN 0.162 nan 8.240 nan 0.000 0.533 98 S N -0.196 115.290 115.700 -0.356 0.000 2.368 98 S HA -0.095 4.375 4.470 0.000 0.000 0.225 98 S C 2.096 176.492 174.600 -0.340 0.000 1.030 98 S CA 1.171 59.194 58.200 -0.296 0.000 0.999 98 S CB -0.561 62.538 63.200 -0.169 0.000 0.844 98 S HN 0.544 nan 8.310 nan 0.000 0.459 99 V N 1.757 121.464 119.914 -0.346 0.000 2.427 99 V HA -0.147 3.974 4.120 0.000 0.000 0.248 99 V C 2.562 178.275 176.094 -0.635 0.000 1.051 99 V CA 1.509 63.527 62.300 -0.471 0.000 1.048 99 V CB -1.112 30.471 31.823 -0.401 0.000 0.666 99 V HN 0.525 nan 8.190 nan 0.000 0.456 100 A N 0.162 122.696 122.820 -0.477 0.000 1.877 100 A HA -0.148 4.173 4.320 0.000 0.000 0.216 100 A C 2.450 179.743 177.584 -0.486 0.000 1.186 100 A CA 2.131 53.896 52.037 -0.454 0.000 0.620 100 A CB -0.817 17.920 19.000 -0.439 0.000 0.822 100 A HN 0.559 nan 8.150 nan 0.000 0.443 101 A N -0.670 121.884 122.820 -0.443 0.000 1.883 101 A HA -0.243 4.077 4.320 0.000 0.000 0.217 101 A C 2.133 179.247 177.584 -0.783 0.000 1.186 101 A CA 1.813 53.467 52.037 -0.638 0.000 0.624 101 A CB -0.643 17.971 19.000 -0.643 0.000 0.822 101 A HN 0.663 nan 8.150 nan 0.000 0.444 102 Q N -1.403 118.002 119.800 -0.658 0.000 2.084 102 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 102 Q C 2.106 177.867 176.000 -0.399 0.000 0.978 102 Q CA 1.630 56.894 55.803 -0.899 0.000 0.844 102 Q CB -0.309 27.830 28.738 -0.998 0.000 0.898 102 Q HN 0.773 nan 8.270 nan 0.000 0.426 103 H N -0.921 118.004 119.070 -0.242 0.000 2.387 103 H HA -0.127 4.430 4.556 0.000 0.000 0.299 103 H C 1.920 177.265 175.328 0.029 0.000 1.090 103 H CA 1.712 57.753 56.048 -0.011 0.000 1.332 103 H CB -0.429 29.381 29.762 0.080 0.000 1.386 103 H HN 0.401 nan 8.280 nan 0.000 0.516 104 H N -0.343 118.703 119.070 -0.040 0.000 2.321 104 H HA -0.151 4.405 4.556 0.000 0.000 0.300 104 H C 1.668 177.006 175.328 0.017 0.000 1.087 104 H CA 1.724 57.730 56.048 -0.070 0.000 1.319 104 H CB -0.313 29.224 29.762 -0.374 0.000 1.379 104 H HN 0.222 nan 8.280 nan 0.000 0.501 105 W N 0.734 121.929 121.300 -0.175 0.000 2.402 105 W HA 0.068 4.728 4.660 0.000 0.000 0.286 105 W C 2.706 179.252 176.519 0.045 0.000 1.221 105 W CA 1.216 58.505 57.345 -0.093 0.000 1.257 105 W CB -1.129 28.310 29.460 -0.034 0.000 1.120 105 W HN 0.435 nan 8.180 nan 0.000 0.551 106 A N 0.221 123.238 122.820 0.328 0.000 1.902 106 A HA -0.198 4.122 4.320 0.000 0.000 0.217 106 A C 2.056 179.744 177.584 0.174 0.000 1.181 106 A CA 2.588 54.838 52.037 0.355 0.000 0.623 106 A CB -1.113 18.150 19.000 0.437 0.000 0.818 106 A HN 0.201 nan 8.150 nan 0.000 0.443 107 T N 0.130 114.741 114.554 0.095 0.000 2.737 107 T HA 0.026 4.376 4.350 0.000 0.000 0.265 107 T C 2.242 176.931 174.700 -0.019 0.000 1.038 107 T CA 1.527 63.645 62.100 0.031 0.000 1.144 107 T CB -0.443 68.427 68.868 0.004 0.000 0.866 107 T HN 0.592 nan 8.240 nan 0.000 0.434 108 A N 0.998 123.753 122.820 -0.109 0.000 1.933 108 A HA -0.011 4.310 4.320 0.000 0.000 0.218 108 A C 2.259 179.899 177.584 0.094 0.000 1.175 108 A CA 1.146 53.074 52.037 -0.181 0.000 0.628 108 A CB -0.784 17.942 19.000 -0.456 0.000 0.814 108 A HN 0.529 nan 8.150 nan 0.000 0.444 109 I N -0.339 120.374 120.570 0.239 0.000 2.286 109 I HA -0.269 3.901 4.170 0.000 0.000 0.248 109 I C 2.886 179.067 176.117 0.108 0.000 1.115 109 I CA 1.020 62.422 61.300 0.171 0.000 1.392 109 I CB -0.222 37.659 38.000 -0.199 0.000 1.065 109 I HN 0.357 nan 8.210 nan 0.000 0.418 110 A N -0.021 122.854 122.820 0.091 0.000 1.969 110 A HA -0.092 4.229 4.320 0.000 0.000 0.218 110 A C 2.327 179.958 177.584 0.078 0.000 1.169 110 A CA 1.434 53.526 52.037 0.093 0.000 0.635 110 A CB -0.538 18.517 19.000 0.091 0.000 0.810 110 A HN 0.266 nan 8.150 nan 0.000 0.445 111 V N -0.889 119.060 119.914 0.058 0.000 2.685 111 V HA 0.005 4.126 4.120 0.000 0.000 0.244 111 V C 2.086 178.209 176.094 0.047 0.000 1.054 111 V CA 1.411 63.735 62.300 0.039 0.000 1.076 111 V CB -0.278 31.541 31.823 -0.008 0.000 0.725 111 V HN 0.525 nan 8.190 nan 0.000 0.467 112 L N -0.653 120.618 121.223 0.080 0.000 2.609 112 L HA 0.603 4.943 4.340 0.000 0.000 0.230 112 L C 1.048 178.044 176.870 0.211 0.000 1.087 112 L CA 0.658 55.579 54.840 0.135 0.000 0.874 112 L CB 0.160 42.300 42.059 0.135 0.000 1.114 112 L HN 0.481 nan 8.230 nan 0.000 0.488 113 G N 1.168 110.090 108.800 0.203 0.000 2.661 113 G HA2 -0.190 3.770 3.960 0.000 0.000 0.685 113 G HA3 -0.190 3.770 3.960 0.000 0.000 0.685 113 G C -0.735 174.227 174.900 0.104 0.000 1.298 113 G CA -0.799 44.384 45.100 0.139 0.000 0.855 113 G HN 0.132 nan 8.290 nan 0.000 0.560 114 R N 1.367 121.855 120.500 -0.020 0.000 2.296 114 R HA 0.402 4.743 4.340 0.000 0.000 0.323 114 R C -1.551 174.560 176.300 -0.315 0.000 1.067 114 R CA -0.965 55.022 56.100 -0.189 0.000 0.946 114 R CB 0.501 30.770 30.300 -0.053 0.000 0.991 114 R HN 0.498 nan 8.270 nan 0.000 0.448 115 P HA 0.149 nan 4.420 nan 0.000 0.276 115 P C -0.392 176.631 177.300 -0.461 0.000 1.261 115 P CA -0.471 62.189 63.100 -0.734 0.000 0.800 115 P CB 1.013 31.740 31.700 -1.621 0.000 1.066 116 K N -0.501 119.704 120.400 -0.325 0.000 2.137 116 K HA 0.256 4.576 4.320 0.000 0.000 0.202 116 K C 0.920 177.383 176.600 -0.229 0.000 1.052 116 K CA 0.850 57.008 56.287 -0.215 0.000 0.961 116 K CB -0.167 32.252 32.500 -0.135 0.000 0.741 116 K HN 0.630 nan 8.250 nan 0.000 0.452 117 A N 0.703 123.359 122.820 -0.274 0.000 2.606 117 A HA 0.704 5.024 4.320 0.000 0.000 0.293 117 A C -1.288 176.137 177.584 -0.264 0.000 1.082 117 A CA -0.716 51.188 52.037 -0.222 0.000 0.685 117 A CB 1.326 20.260 19.000 -0.111 0.000 1.284 117 A HN 0.073 nan 8.150 nan 0.000 0.408 118 I N 0.967 121.410 120.570 -0.211 0.000 2.498 118 I HA 0.420 4.590 4.170 0.000 0.000 0.290 118 I C -0.174 175.966 176.117 0.038 0.000 1.032 118 I CA -0.534 60.681 61.300 -0.142 0.000 1.073 118 I CB 2.212 39.959 38.000 -0.422 0.000 1.251 118 I HN 0.625 nan 8.210 nan 0.000 0.426 119 K N 5.162 125.606 120.400 0.073 0.000 2.265 119 K HA 0.610 4.931 4.320 0.000 0.000 0.267 119 K C -0.570 176.053 176.600 0.039 0.000 0.994 119 K CA -0.222 56.109 56.287 0.073 0.000 0.860 119 K CB 1.464 33.990 32.500 0.043 0.000 1.099 119 K HN 0.845 nan 8.250 nan 0.000 0.448 120 T N -0.347 114.221 114.554 0.023 0.000 2.693 120 T HA 0.386 4.737 4.350 0.000 0.000 0.278 120 T C -0.289 174.380 174.700 -0.053 0.000 0.994 120 T CA -0.822 61.166 62.100 -0.186 0.000 1.033 120 T CB 1.102 69.567 68.868 -0.671 0.000 1.342 120 T HN 0.577 nan 8.240 nan 0.000 0.538 121 D N -0.433 119.969 120.400 0.002 0.000 2.539 121 D HA 0.264 4.904 4.640 0.000 0.000 0.280 121 D C 0.225 176.646 176.300 0.202 0.000 1.208 121 D CA -0.899 53.170 54.000 0.114 0.000 1.088 121 D CB 0.002 40.893 40.800 0.153 0.000 1.149 121 D HN 0.585 nan 8.370 nan 0.000 0.596 122 N N -1.554 117.245 118.700 0.165 0.000 2.375 122 N HA 0.214 4.954 4.740 0.000 0.000 0.220 122 N C 0.070 175.690 175.510 0.183 0.000 1.170 122 N CA -0.247 52.894 53.050 0.150 0.000 0.833 122 N CB -0.215 38.318 38.487 0.078 0.000 1.069 122 N HN 0.509 nan 8.380 nan 0.000 0.479 123 G N -0.856 108.128 108.800 0.308 0.000 2.491 123 G HA2 0.013 3.973 3.960 0.000 0.000 0.238 123 G HA3 0.013 3.973 3.960 0.000 0.000 0.238 123 G C 1.104 176.040 174.900 0.060 0.000 1.277 123 G CA -0.012 45.180 45.100 0.154 0.000 0.851 123 G HN 0.390 nan 8.290 nan 0.000 0.573 124 S N 0.023 115.679 115.700 -0.072 0.000 2.382 124 S HA -0.266 4.205 4.470 0.000 0.000 0.228 124 S C 2.486 177.000 174.600 -0.143 0.000 1.027 124 S CA 1.695 59.845 58.200 -0.083 0.000 0.991 124 S CB -1.101 62.027 63.200 -0.120 0.000 0.823 124 S HN 1.187 nan 8.310 nan 0.000 0.469 125 C N -0.259 118.831 119.300 -0.349 0.000 2.419 125 C HA 0.176 4.636 4.460 0.000 0.000 0.283 125 C C 2.044 176.863 174.990 -0.285 0.000 1.373 125 C CA -0.164 58.581 59.018 -0.455 0.000 1.781 125 C CB -2.104 25.160 27.740 -0.793 0.000 1.886 125 C HN 0.448 nan 8.230 nan 0.000 0.520 126 F N 2.090 122.075 119.950 0.058 0.000 2.714 126 F HA 0.162 4.689 4.527 0.000 0.000 0.294 126 F C 2.424 178.393 175.800 0.282 0.000 1.120 126 F CA 1.210 59.340 58.000 0.217 0.000 1.398 126 F CB -0.691 38.496 39.000 0.312 0.000 1.120 126 F HN 0.394 nan 8.300 nan 0.000 0.589 127 T N -3.223 111.519 114.554 0.314 0.000 3.085 127 T HA 0.190 4.540 4.350 0.000 0.000 0.264 127 T C 0.783 175.574 174.700 0.151 0.000 1.019 127 T CA 0.103 62.349 62.100 0.244 0.000 0.910 127 T CB -0.650 68.322 68.868 0.173 0.000 1.059 127 T HN 0.066 nan 8.240 nan 0.000 0.542 128 S N 0.923 116.691 115.700 0.113 0.000 2.596 128 S HA 0.287 4.757 4.470 0.000 0.000 0.260 128 S C 1.254 175.913 174.600 0.099 0.000 1.336 128 S CA -0.661 57.580 58.200 0.067 0.000 0.993 128 S CB 1.473 64.682 63.200 0.015 0.000 0.923 128 S HN 0.365 nan 8.310 nan 0.000 0.567 129 K N 0.426 120.870 120.400 0.075 0.000 2.097 129 K HA -0.092 4.228 4.320 0.000 0.000 0.205 129 K C 2.353 179.019 176.600 0.110 0.000 1.050 129 K CA 1.265 57.603 56.287 0.086 0.000 0.938 129 K CB -0.582 31.955 32.500 0.061 0.000 0.718 129 K HN 0.629 nan 8.250 nan 0.000 0.442 130 S N -0.149 115.608 115.700 0.095 0.000 2.353 130 S HA -0.147 4.324 4.470 0.000 0.000 0.222 130 S C 1.793 176.507 174.600 0.190 0.000 1.035 130 S CA 2.141 60.412 58.200 0.117 0.000 1.025 130 S CB -0.433 62.802 63.200 0.059 0.000 0.902 130 S HN 0.454 nan 8.310 nan 0.000 0.440 131 T N 1.835 116.494 114.554 0.174 0.000 2.867 131 T HA 0.044 4.394 4.350 0.000 0.000 0.268 131 T C 1.932 176.825 174.700 0.323 0.000 1.057 131 T CA 0.888 63.146 62.100 0.263 0.000 1.136 131 T CB -0.175 68.839 68.868 0.243 0.000 0.874 131 T HN 0.381 nan 8.240 nan 0.000 0.466 132 R N 0.722 121.373 120.500 0.252 0.000 2.081 132 R HA -0.093 4.247 4.340 0.000 0.000 0.235 132 R C 2.536 178.966 176.300 0.216 0.000 1.131 132 R CA 1.408 57.646 56.100 0.231 0.000 0.960 132 R CB -0.165 30.242 30.300 0.179 0.000 0.856 132 R HN 0.293 nan 8.270 nan 0.000 0.436 133 E N 0.055 120.382 120.200 0.213 0.000 2.072 133 E HA -0.196 4.154 4.350 0.000 0.000 0.190 133 E C 1.590 178.338 176.600 0.247 0.000 0.982 133 E CA 1.103 57.615 56.400 0.186 0.000 0.803 133 E CB -0.308 29.485 29.700 0.155 0.000 0.755 133 E HN 0.353 nan 8.360 nan 0.000 0.453 134 W N 0.657 122.048 121.300 0.152 0.000 2.335 134 W HA -0.149 4.512 4.660 0.000 0.000 0.311 134 W C 1.780 178.456 176.519 0.260 0.000 1.213 134 W CA 1.915 59.395 57.345 0.226 0.000 1.274 134 W CB -0.229 29.390 29.460 0.265 0.000 1.148 134 W HN 0.115 nan 8.180 nan 0.000 0.498 135 L N 0.130 121.657 121.223 0.507 0.000 2.083 135 L HA -0.182 4.158 4.340 0.000 0.000 0.209 135 L C 2.690 179.623 176.870 0.106 0.000 1.083 135 L CA 1.263 56.255 54.840 0.252 0.000 0.752 135 L CB -1.336 40.798 42.059 0.125 0.000 0.899 135 L HN 0.081 nan 8.230 nan 0.000 0.433 136 A N 0.224 123.104 122.820 0.100 0.000 1.902 136 A HA -0.249 4.071 4.320 0.000 0.000 0.217 136 A C 2.431 180.002 177.584 -0.022 0.000 1.181 136 A CA 1.787 53.847 52.037 0.038 0.000 0.623 136 A CB -0.575 18.454 19.000 0.049 0.000 0.818 136 A HN 0.363 nan 8.150 nan 0.000 0.443 137 R N -1.803 118.663 120.500 -0.055 0.000 2.096 137 R HA -0.191 4.149 4.340 0.000 0.000 0.235 137 R C 1.723 177.839 176.300 -0.307 0.000 1.127 137 R CA 1.842 57.827 56.100 -0.192 0.000 0.968 137 R CB -0.328 29.821 30.300 -0.252 0.000 0.861 137 R HN 0.670 nan 8.270 nan 0.000 0.440 138 W N -0.298 120.801 121.300 -0.336 0.000 2.905 138 W HA 0.243 4.904 4.660 0.000 0.000 0.251 138 W C 1.041 177.425 176.519 -0.225 0.000 1.305 138 W CA 0.864 58.007 57.345 -0.337 0.000 1.465 138 W CB 0.402 29.566 29.460 -0.494 0.000 1.122 138 W HN 0.421 nan 8.180 nan 0.000 0.659 139 G N 1.174 109.985 108.800 0.018 0.000 2.182 139 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 139 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 139 G C -0.220 174.660 174.900 -0.033 0.000 1.042 139 G CA -0.277 44.815 45.100 -0.014 0.000 0.775 139 G HN 0.197 nan 8.290 nan 0.000 0.501 140 I N 0.923 121.466 120.570 -0.046 0.000 2.354 140 I HA 0.593 4.763 4.170 0.000 0.000 0.292 140 I C 0.912 176.968 176.117 -0.102 0.000 0.989 140 I CA -0.685 60.534 61.300 -0.136 0.000 1.188 140 I CB 1.734 39.581 38.000 -0.256 0.000 1.342 140 I HN 0.295 nan 8.210 nan 0.000 0.457 141 A N 6.061 128.821 122.820 -0.100 0.000 2.407 141 A HA 0.209 4.529 4.320 0.000 0.000 0.248 141 A C -0.484 177.098 177.584 -0.003 0.000 1.082 141 A CA 0.026 52.039 52.037 -0.041 0.000 0.785 141 A CB 0.081 19.053 19.000 -0.047 0.000 1.020 141 A HN 0.873 nan 8.150 nan 0.000 0.489 142 H N 0.651 119.674 119.070 -0.077 0.000 2.505 142 H HA 0.563 5.120 4.556 0.000 0.000 0.338 142 H C -0.424 174.879 175.328 -0.042 0.000 1.057 142 H CA -0.163 55.841 56.048 -0.073 0.000 1.202 142 H CB 1.367 31.115 29.762 -0.024 0.000 1.466 142 H HN 0.747 nan 8.280 nan 0.000 0.499 143 T N 2.674 117.246 114.554 0.030 0.000 2.831 143 T HA 0.387 4.737 4.350 0.000 0.000 0.287 143 T C -0.817 173.808 174.700 -0.125 0.000 1.070 143 T CA -0.332 61.715 62.100 -0.088 0.000 1.010 143 T CB 2.160 71.012 68.868 -0.027 0.000 1.264 143 T HN 0.616 nan 8.240 nan 0.000 0.532 144 T N -0.525 113.975 114.554 -0.088 0.000 2.838 144 T HA 0.677 5.028 4.350 0.000 0.000 0.292 144 T C 0.162 174.846 174.700 -0.027 0.000 1.113 144 T CA 0.004 62.065 62.100 -0.065 0.000 1.008 144 T CB 1.007 69.825 68.868 -0.084 0.000 1.259 144 T HN 0.942 nan 8.240 nan 0.000 0.520 145 G N 0.986 109.779 108.800 -0.012 0.000 2.559 145 G HA2 0.442 4.402 3.960 0.000 0.000 0.235 145 G HA3 0.442 4.402 3.960 0.000 0.000 0.235 145 G C 0.367 175.264 174.900 -0.005 0.000 1.266 145 G CA -0.200 44.899 45.100 -0.001 0.000 0.847 145 G HN 0.842 nan 8.290 nan 0.000 0.583 146 I N -0.020 120.549 120.570 -0.001 0.000 3.468 146 I HA 0.629 4.800 4.170 0.000 0.000 0.299 146 I C -1.532 174.585 176.117 -0.000 0.000 1.141 146 I CA -1.944 59.355 61.300 -0.003 0.000 0.950 146 I CB 0.702 38.701 38.000 -0.002 0.000 1.522 146 I HN 0.347 nan 8.210 nan 0.000 0.699 147 P HA 0.355 nan 4.420 nan 0.000 0.332 147 P C 0.010 177.311 177.300 0.002 0.000 1.298 147 P CA -0.092 63.008 63.100 0.001 0.000 0.755 147 P CB 0.461 32.160 31.700 -0.000 0.000 1.465 148 G N 0.071 108.873 108.800 0.003 0.000 2.303 148 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 148 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 148 G C 0.230 175.132 174.900 0.004 0.000 1.106 148 G CA 0.210 45.312 45.100 0.003 0.000 0.900 148 G HN 0.607 nan 8.290 nan 0.000 0.495 149 N N -1.697 117.006 118.700 0.005 0.000 2.713 149 N HA -0.199 4.541 4.740 0.000 0.000 0.251 149 N C 0.780 176.294 175.510 0.008 0.000 1.117 149 N CA 1.550 54.603 53.050 0.006 0.000 0.770 149 N CB -1.174 37.316 38.487 0.006 0.000 1.137 149 N HN 0.886 nan 8.380 nan 0.000 0.566 150 S N 0.008 115.712 115.700 0.007 0.000 2.592 150 S HA 0.271 4.742 4.470 0.000 0.000 0.271 150 S C 0.829 175.436 174.600 0.012 0.000 1.326 150 S CA -0.569 57.637 58.200 0.009 0.000 1.024 150 S CB 1.670 64.874 63.200 0.007 0.000 0.921 150 S HN 0.156 nan 8.310 nan 0.000 0.527 151 Q N 0.457 120.266 119.800 0.014 0.000 2.270 151 Q HA 0.382 4.723 4.340 0.000 0.000 0.167 151 Q C 1.831 177.843 176.000 0.020 0.000 1.023 151 Q CA -0.363 55.452 55.803 0.019 0.000 1.070 151 Q CB -0.100 28.651 28.738 0.021 0.000 1.504 151 Q HN 0.780 nan 8.270 nan 0.000 0.536 152 G N 0.433 109.250 108.800 0.027 0.000 2.604 152 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 152 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 152 G C 0.007 174.922 174.900 0.024 0.000 1.265 152 G CA 0.955 46.073 45.100 0.030 0.000 0.804 152 G HN 0.515 nan 8.290 nan 0.000 0.579 153 Q N -1.227 118.589 119.800 0.026 0.000 2.821 153 Q HA 0.519 4.860 4.340 0.000 0.000 0.217 153 Q C 0.183 176.195 176.000 0.020 0.000 0.775 153 Q CA 0.121 55.937 55.803 0.022 0.000 0.930 153 Q CB 0.619 29.371 28.738 0.023 0.000 1.511 153 Q HN 0.330 nan 8.270 nan 0.000 0.457 154 A N 3.358 126.187 122.820 0.015 0.000 1.908 154 A HA -0.166 4.154 4.320 0.000 0.000 0.218 154 A C 1.910 179.498 177.584 0.007 0.000 1.181 154 A CA 1.801 53.846 52.037 0.012 0.000 0.627 154 A CB -0.351 18.654 19.000 0.009 0.000 0.818 154 A HN 0.749 nan 8.150 nan 0.000 0.445 155 M N -1.263 118.339 119.600 0.004 0.000 2.080 155 M HA -0.153 4.327 4.480 0.000 0.000 0.260 155 M C 2.162 178.457 176.300 -0.009 0.000 1.068 155 M CA 1.817 57.113 55.300 -0.005 0.000 1.109 155 M CB -0.303 32.294 32.600 -0.006 0.000 1.342 155 M HN 0.323 nan 8.290 nan 0.000 0.405 156 V N -0.216 119.698 119.914 0.001 0.000 2.667 156 V HA -0.213 3.907 4.120 0.000 0.000 0.252 156 V C 1.646 177.743 176.094 0.005 0.000 1.065 156 V CA 1.883 64.181 62.300 -0.002 0.000 1.083 156 V CB -0.261 31.568 31.823 0.010 0.000 0.692 156 V HN 0.439 nan 8.190 nan 0.000 0.468 157 E N -0.294 119.914 120.200 0.013 0.000 2.107 157 E HA -0.121 4.229 4.350 0.000 0.000 0.191 157 E C 2.426 179.031 176.600 0.009 0.000 0.982 157 E CA 0.971 57.382 56.400 0.019 0.000 0.809 157 E CB -0.117 29.598 29.700 0.025 0.000 0.756 157 E HN 0.496 nan 8.360 nan 0.000 0.459 158 R N -0.001 120.499 120.500 0.000 0.000 2.073 158 R HA -0.090 4.250 4.340 0.000 0.000 0.234 158 R C 2.319 178.611 176.300 -0.014 0.000 1.134 158 R CA 1.184 57.280 56.100 -0.007 0.000 0.952 158 R CB -0.327 29.965 30.300 -0.013 0.000 0.850 158 R HN 0.136 nan 8.270 nan 0.000 0.433 159 A N 1.675 124.482 122.820 -0.022 0.000 1.908 159 A HA -0.227 4.093 4.320 0.000 0.000 0.218 159 A C 1.713 179.284 177.584 -0.021 0.000 1.181 159 A CA 1.691 53.709 52.037 -0.032 0.000 0.627 159 A CB -0.558 18.415 19.000 -0.044 0.000 0.818 159 A HN 0.294 nan 8.150 nan 0.000 0.445 160 N N -0.287 118.408 118.700 -0.008 0.000 2.036 160 N HA -0.216 4.524 4.740 0.000 0.000 0.195 160 N C 1.879 177.389 175.510 -0.000 0.000 1.037 160 N CA 1.781 54.832 53.050 0.002 0.000 0.855 160 N CB -0.528 37.971 38.487 0.021 0.000 1.033 160 N HN 0.687 nan 8.380 nan 0.000 0.423 161 R N 0.943 121.443 120.500 0.000 0.000 2.062 161 R HA 0.006 4.346 4.340 0.000 0.000 0.231 161 R C 2.318 178.616 176.300 -0.003 0.000 1.136 161 R CA 0.881 56.981 56.100 -0.000 0.000 0.948 161 R CB -0.385 29.916 30.300 0.001 0.000 0.845 161 R HN 0.158 nan 8.270 nan 0.000 0.430 162 L N 0.949 122.167 121.223 -0.008 0.000 2.079 162 L HA -0.219 4.121 4.340 0.000 0.000 0.210 162 L C 2.574 179.442 176.870 -0.004 0.000 1.081 162 L CA 0.794 55.629 54.840 -0.008 0.000 0.752 162 L CB -0.479 41.568 42.059 -0.021 0.000 0.896 162 L HN 0.291 nan 8.230 nan 0.000 0.433 163 L N 0.034 121.252 121.223 -0.008 0.000 2.017 163 L HA -0.209 4.132 4.340 0.000 0.000 0.208 163 L C 2.462 179.334 176.870 0.003 0.000 1.073 163 L CA 1.860 56.698 54.840 -0.003 0.000 0.745 163 L CB -0.375 41.679 42.059 -0.009 0.000 0.894 163 L HN 0.039 nan 8.230 nan 0.000 0.432 164 K N -0.502 119.898 120.400 -0.001 0.000 2.148 164 K HA -0.134 4.186 4.320 0.000 0.000 0.204 164 K C 1.723 178.325 176.600 0.004 0.000 1.050 164 K CA 1.434 57.720 56.287 -0.002 0.000 0.942 164 K CB -0.168 32.327 32.500 -0.009 0.000 0.724 164 K HN 0.349 nan 8.250 nan 0.000 0.446 165 D N 0.441 120.844 120.400 0.006 0.000 2.117 165 D HA -0.143 4.497 4.640 0.000 0.000 0.198 165 D C 1.738 178.048 176.300 0.017 0.000 0.982 165 D CA 1.060 55.065 54.000 0.009 0.000 0.828 165 D CB -0.018 40.787 40.800 0.009 0.000 0.967 165 D HN -0.041 nan 8.370 nan 0.000 0.464 166 K N 0.956 121.368 120.400 0.019 0.000 2.057 166 K HA -0.023 4.297 4.320 0.000 0.000 0.207 166 K C 2.023 178.645 176.600 0.037 0.000 1.049 166 K CA 0.795 57.100 56.287 0.030 0.000 0.931 166 K CB -0.620 31.899 32.500 0.032 0.000 0.714 166 K HN 0.122 nan 8.250 nan 0.000 0.440 167 I N 0.411 121.001 120.570 0.033 0.000 2.163 167 I HA -0.296 3.874 4.170 0.000 0.000 0.243 167 I C 2.697 178.840 176.117 0.044 0.000 1.085 167 I CA 1.423 62.746 61.300 0.039 0.000 1.347 167 I CB -0.266 37.748 38.000 0.024 0.000 1.044 167 I HN 0.247 nan 8.210 nan 0.000 0.408 168 R N 0.721 121.240 120.500 0.031 0.000 2.080 168 R HA -0.168 4.172 4.340 0.000 0.000 0.236 168 R C 2.304 178.625 176.300 0.035 0.000 1.137 168 R CA 1.895 58.014 56.100 0.032 0.000 0.943 168 R CB -0.325 29.986 30.300 0.018 0.000 0.846 168 R HN 0.153 nan 8.270 nan 0.000 0.431 169 V N 1.693 121.625 119.914 0.029 0.000 2.287 169 V HA -0.281 3.839 4.120 0.000 0.000 0.248 169 V C 2.459 178.571 176.094 0.029 0.000 1.053 169 V CA 1.919 64.234 62.300 0.025 0.000 1.027 169 V CB -0.434 31.404 31.823 0.024 0.000 0.646 169 V HN 0.357 nan 8.190 nan 0.000 0.447 170 L N -0.150 121.099 121.223 0.043 0.000 2.046 170 L HA -0.143 4.197 4.340 0.000 0.000 0.208 170 L C 2.728 179.635 176.870 0.061 0.000 1.077 170 L CA 1.532 56.402 54.840 0.051 0.000 0.747 170 L CB -0.848 41.252 42.059 0.068 0.000 0.896 170 L HN 0.367 nan 8.230 nan 0.000 0.432 171 A N 0.064 122.943 122.820 0.098 0.000 1.877 171 A HA -0.206 4.114 4.320 0.000 0.000 0.216 171 A C 2.174 179.804 177.584 0.078 0.000 1.186 171 A CA 1.588 53.737 52.037 0.185 0.000 0.620 171 A CB -0.429 18.695 19.000 0.206 0.000 0.822 171 A HN 0.440 nan 8.150 nan 0.000 0.443 172 E N -0.696 119.528 120.200 0.040 0.000 2.106 172 E HA -0.102 4.248 4.350 0.000 0.000 0.192 172 E C 2.085 178.648 176.600 -0.062 0.000 0.984 172 E CA 0.663 57.059 56.400 -0.007 0.000 0.806 172 E CB -0.354 29.351 29.700 0.007 0.000 0.750 172 E HN 0.620 nan 8.360 nan 0.000 0.458 173 G N 1.364 110.134 108.800 -0.049 0.000 2.432 173 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 173 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 173 G C 1.094 175.915 174.900 -0.132 0.000 1.135 173 G CA 0.801 45.862 45.100 -0.066 0.000 0.767 173 G HN 0.115 nan 8.290 nan 0.000 0.550 174 D N -0.185 120.089 120.400 -0.209 0.000 2.340 174 D HA 0.220 4.860 4.640 0.000 0.000 0.220 174 D C 1.932 177.819 176.300 -0.688 0.000 1.039 174 D CA 0.858 54.612 54.000 -0.409 0.000 0.866 174 D CB 0.097 40.633 40.800 -0.440 0.000 0.913 174 D HN 0.380 nan 8.370 nan 0.000 0.523 175 G N 0.371 108.889 108.800 -0.471 0.000 2.157 175 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 175 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 175 G C -0.108 174.609 174.900 -0.305 0.000 0.982 175 G CA -0.519 44.353 45.100 -0.382 0.000 0.650 175 G HN 0.172 nan 8.290 nan 0.000 0.527 176 F N 1.165 121.112 119.950 -0.004 0.000 2.350 176 F HA 0.626 5.153 4.527 0.000 0.000 0.365 176 F C 1.439 177.235 175.800 -0.007 0.000 1.122 176 F CA -1.433 56.563 58.000 -0.006 0.000 1.139 176 F CB 1.138 40.134 39.000 -0.007 0.000 1.220 176 F HN -0.092 nan 8.300 nan 0.000 0.499 177 M N 1.208 120.901 119.600 0.156 0.000 2.476 177 M HA 0.069 4.550 4.480 0.000 0.000 0.262 177 M C 1.052 177.393 176.300 0.068 0.000 1.111 177 M CA 0.929 56.277 55.300 0.081 0.000 1.127 177 M CB -0.380 32.248 32.600 0.047 0.000 1.376 177 M HN 0.338 nan 8.290 nan 0.000 0.465 178 K N -0.058 120.387 120.400 0.076 0.000 3.064 178 K HA 0.365 4.685 4.320 0.000 0.000 0.289 178 K C 0.340 176.949 176.600 0.014 0.000 0.975 178 K CA -0.702 55.605 56.287 0.033 0.000 1.380 178 K CB -0.039 32.471 32.500 0.017 0.000 3.395 178 K HN -0.028 nan 8.250 nan 0.000 1.073 179 R N 1.209 121.694 120.500 -0.025 0.000 2.623 179 R HA 0.138 4.478 4.340 0.000 0.000 0.271 179 R C -0.160 176.050 176.300 -0.149 0.000 1.043 179 R CA -0.004 56.052 56.100 -0.072 0.000 1.083 179 R CB -0.011 30.241 30.300 -0.079 0.000 0.974 179 R HN 0.289 nan 8.270 nan 0.000 0.436 180 I N 7.167 127.617 120.570 -0.201 0.000 2.471 180 I HA 0.134 4.304 4.170 0.000 0.000 0.286 180 I C -1.822 174.031 176.117 -0.440 0.000 1.079 180 I CA -2.038 59.000 61.300 -0.437 0.000 1.398 180 I CB 1.183 39.030 38.000 -0.255 0.000 1.403 180 I HN 0.481 nan 8.210 nan 0.000 0.530 181 P HA -0.039 nan 4.420 nan 0.000 0.263 181 P C 0.674 177.826 177.300 -0.245 0.000 1.175 181 P CA 0.269 63.148 63.100 -0.368 0.000 0.761 181 P CB 0.367 31.839 31.700 -0.380 0.000 0.794 182 T N 0.924 115.388 114.554 -0.150 0.000 2.737 182 T HA -0.176 4.174 4.350 0.000 0.000 0.269 182 T C 1.674 176.326 174.700 -0.080 0.000 1.040 182 T CA 2.202 64.242 62.100 -0.100 0.000 1.142 182 T CB -0.653 68.174 68.868 -0.069 0.000 0.861 182 T HN 0.592 nan 8.240 nan 0.000 0.456 183 S N 0.671 116.327 115.700 -0.072 0.000 2.515 183 S HA 0.055 4.525 4.470 0.000 0.000 0.231 183 S C 1.674 176.251 174.600 -0.038 0.000 0.987 183 S CA 0.522 58.695 58.200 -0.044 0.000 0.936 183 S CB -0.130 63.053 63.200 -0.028 0.000 0.766 183 S HN 0.312 nan 8.310 nan 0.000 0.528 184 K N 1.061 121.421 120.400 -0.068 0.000 2.352 184 K HA 0.292 4.612 4.320 0.000 0.000 0.194 184 K C 2.229 178.812 176.600 -0.028 0.000 1.038 184 K CA 0.309 56.577 56.287 -0.032 0.000 1.023 184 K CB -0.139 32.334 32.500 -0.045 0.000 0.840 184 K HN 0.410 nan 8.250 nan 0.000 0.519 185 Q N -0.217 119.545 119.800 -0.062 0.000 2.061 185 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 185 Q C 2.101 178.090 176.000 -0.017 0.000 0.984 185 Q CA 1.698 57.473 55.803 -0.048 0.000 0.846 185 Q CB -0.339 28.361 28.738 -0.064 0.000 0.902 185 Q HN 0.474 nan 8.270 nan 0.000 0.421 186 G N 1.007 109.797 108.800 -0.016 0.000 2.446 186 G HA2 -0.283 3.678 3.960 0.000 0.000 0.217 186 G HA3 -0.283 3.678 3.960 0.000 0.000 0.217 186 G C 1.143 176.049 174.900 0.010 0.000 1.168 186 G CA 0.806 45.903 45.100 -0.005 0.000 0.771 186 G HN 0.315 nan 8.290 nan 0.000 0.551 187 E N -0.328 119.880 120.200 0.013 0.000 2.152 187 E HA 0.029 4.379 4.350 0.000 0.000 0.192 187 E C 2.459 179.082 176.600 0.038 0.000 0.983 187 E CA 0.254 56.666 56.400 0.021 0.000 0.818 187 E CB -0.071 29.641 29.700 0.020 0.000 0.758 187 E HN 0.404 nan 8.360 nan 0.000 0.467 188 L N 0.852 122.103 121.223 0.046 0.000 2.093 188 L HA -0.155 4.185 4.340 0.000 0.000 0.208 188 L C 2.365 179.270 176.870 0.059 0.000 1.085 188 L CA 0.544 55.422 54.840 0.064 0.000 0.755 188 L CB -0.035 42.071 42.059 0.079 0.000 0.904 188 L HN 0.136 nan 8.230 nan 0.000 0.435 189 L N -0.148 121.100 121.223 0.041 0.000 2.046 189 L HA -0.145 4.195 4.340 0.000 0.000 0.208 189 L C 2.564 179.471 176.870 0.063 0.000 1.077 189 L CA 2.067 56.932 54.840 0.041 0.000 0.747 189 L CB -0.824 41.246 42.059 0.020 0.000 0.896 189 L HN 0.248 nan 8.230 nan 0.000 0.432 190 A N -0.737 122.120 122.820 0.062 0.000 1.902 190 A HA -0.273 4.047 4.320 0.000 0.000 0.217 190 A C 2.461 180.126 177.584 0.136 0.000 1.181 190 A CA 1.991 54.079 52.037 0.085 0.000 0.623 190 A CB -0.623 18.409 19.000 0.053 0.000 0.818 190 A HN 0.497 nan 8.150 nan 0.000 0.443 191 K N -0.373 120.096 120.400 0.115 0.000 2.057 191 K HA -0.074 4.247 4.320 0.000 0.000 0.207 191 K C 2.129 178.859 176.600 0.217 0.000 1.049 191 K CA 1.159 57.548 56.287 0.170 0.000 0.931 191 K CB -0.304 32.263 32.500 0.111 0.000 0.714 191 K HN 0.375 nan 8.250 nan 0.000 0.440 192 A N 1.306 124.210 122.820 0.141 0.000 1.930 192 A HA -0.178 4.142 4.320 0.000 0.000 0.217 192 A C 2.115 179.766 177.584 0.111 0.000 1.175 192 A CA 1.602 53.705 52.037 0.110 0.000 0.627 192 A CB -0.483 18.559 19.000 0.070 0.000 0.815 192 A HN 0.509 nan 8.150 nan 0.000 0.443 193 M N -1.728 117.949 119.600 0.128 0.000 2.086 193 M HA -0.156 4.324 4.480 0.000 0.000 0.261 193 M C 2.166 178.591 176.300 0.209 0.000 1.067 193 M CA 2.327 57.699 55.300 0.120 0.000 1.116 193 M CB -0.370 32.299 32.600 0.115 0.000 1.348 193 M HN 0.544 nan 8.290 nan 0.000 0.407 194 Y N 1.018 121.459 120.300 0.235 0.000 2.128 194 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 194 Y C 2.160 178.308 175.900 0.413 0.000 1.154 194 Y CA 2.094 60.477 58.100 0.473 0.000 1.149 194 Y CB -0.927 37.645 38.460 0.186 0.000 0.976 194 Y HN 0.324 nan 8.280 nan 0.000 0.505 195 A N 0.951 123.760 122.820 -0.018 0.000 1.883 195 A HA -0.176 4.145 4.320 0.000 0.000 0.217 195 A C 2.397 179.970 177.584 -0.020 0.000 1.186 195 A CA 1.950 53.926 52.037 -0.100 0.000 0.624 195 A CB -1.242 17.789 19.000 0.052 0.000 0.822 195 A HN 0.581 nan 8.150 nan 0.000 0.444 196 L N -0.272 120.946 121.223 -0.009 0.000 2.079 196 L HA -0.173 4.167 4.340 0.000 0.000 0.210 196 L C 1.411 178.170 176.870 -0.185 0.000 1.081 196 L CA 1.240 56.039 54.840 -0.068 0.000 0.752 196 L CB -0.685 41.334 42.059 -0.067 0.000 0.896 196 L HN 0.398 nan 8.230 nan 0.000 0.433 197 N N -0.984 117.595 118.700 -0.202 0.000 2.515 197 N HA -0.075 4.665 4.740 0.000 0.000 0.191 197 N C 0.656 176.006 175.510 -0.267 0.000 1.182 197 N CA 0.320 53.122 53.050 -0.413 0.000 0.879 197 N CB -0.170 37.841 38.487 -0.793 0.000 0.984 197 N HN 0.434 nan 8.380 nan 0.000 0.453 198 H N -1.768 117.206 119.070 -0.160 0.000 4.912 198 H HA -0.250 4.306 4.556 0.000 0.000 0.092 198 H C 0.418 175.750 175.328 0.007 0.000 0.587 198 H CA 1.136 57.131 56.048 -0.088 0.000 1.168 198 H CB -1.320 28.400 29.762 -0.070 0.000 0.574 198 H HN 0.321 nan 8.280 nan 0.000 0.652 199 F N 0.000 119.886 119.950 -0.107 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 199 F CB 0.000 39.018 39.000 0.030 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574