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 1vsm_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 0.000 174.902 174.900 0.003 0.000 0.946 54 G CA 0.000 45.102 45.100 0.003 0.000 0.502 55 L N 0.637 121.863 121.223 0.004 0.000 2.633 55 L HA 0.155 4.495 4.340 0.000 0.000 0.235 55 L C 1.922 178.796 176.870 0.006 0.000 1.163 55 L CA 0.660 55.503 54.840 0.004 0.000 0.859 55 L CB -0.240 41.822 42.059 0.005 0.000 0.973 55 L HN 0.417 nan 8.230 nan 0.000 0.451 56 G N 0.278 109.083 108.800 0.008 0.000 2.651 56 G HA2 0.371 4.331 3.960 0.000 0.000 0.260 56 G HA3 0.371 4.331 3.960 0.000 0.000 0.260 56 G C -2.297 172.610 174.900 0.011 0.000 1.216 56 G CA -0.689 44.418 45.100 0.011 0.000 0.913 56 G HN 0.016 nan 8.290 nan 0.000 0.535 57 P HA 0.341 nan 4.420 nan 0.000 0.274 57 P C -0.398 176.910 177.300 0.014 0.000 1.237 57 P CA -0.586 62.523 63.100 0.016 0.000 0.793 57 P CB 0.621 32.335 31.700 0.023 0.000 0.977 58 L N 0.704 121.933 121.223 0.010 0.000 2.466 58 L HA 0.250 4.590 4.340 0.000 0.000 0.257 58 L C 0.608 177.481 176.870 0.006 0.000 1.189 58 L CA 0.263 55.102 54.840 -0.001 0.000 0.813 58 L CB -0.318 41.736 42.059 -0.009 0.000 1.118 58 L HN 0.286 nan 8.230 nan 0.000 0.471 59 Q N 1.897 121.681 119.800 -0.026 0.000 2.626 59 Q HA 0.605 4.945 4.340 0.000 0.000 0.239 59 Q C -1.160 174.761 176.000 -0.132 0.000 1.101 59 Q CA 0.269 56.046 55.803 -0.044 0.000 0.918 59 Q CB 0.730 29.416 28.738 -0.086 0.000 1.151 59 Q HN 0.427 nan 8.270 nan 0.000 0.531 60 I N 1.059 121.615 120.570 -0.023 0.000 2.545 60 I HA 0.533 4.703 4.170 0.000 0.000 0.292 60 I C -0.861 175.383 176.117 0.212 0.000 1.040 60 I CA -0.953 60.328 61.300 -0.032 0.000 1.068 60 I CB 1.519 39.517 38.000 -0.003 0.000 1.251 60 I HN 0.319 nan 8.210 nan 0.000 0.424 61 W N 3.350 124.628 121.300 -0.037 0.000 2.736 61 W HA 0.603 5.263 4.660 0.000 0.000 0.355 61 W C -0.459 176.062 176.519 0.003 0.000 1.102 61 W CA -0.886 56.452 57.345 -0.012 0.000 1.164 61 W CB 0.912 30.367 29.460 -0.009 0.000 1.422 61 W HN 0.313 nan 8.180 nan 0.000 0.572 62 Q N 0.399 120.350 119.800 0.252 0.000 2.356 62 Q HA 0.614 4.954 4.340 0.000 0.000 0.270 62 Q C -0.958 175.129 176.000 0.144 0.000 1.058 62 Q CA -0.415 55.477 55.803 0.148 0.000 0.802 62 Q CB 2.884 31.671 28.738 0.082 0.000 1.303 62 Q HN 0.220 nan 8.270 nan 0.000 0.444 63 T N 2.079 116.696 114.554 0.104 0.000 2.916 63 T HA 0.520 4.870 4.350 0.000 0.000 0.298 63 T C -1.347 173.311 174.700 -0.069 0.000 1.031 63 T CA -0.743 61.396 62.100 0.065 0.000 0.993 63 T CB 1.224 70.266 68.868 0.291 0.000 1.045 63 T HN 0.737 nan 8.240 nan 0.000 0.454 64 D N 0.781 121.149 120.400 -0.053 0.000 2.677 64 D HA 0.506 5.146 4.640 0.000 0.000 0.298 64 D C -1.482 174.794 176.300 -0.039 0.000 1.250 64 D CA -0.805 53.254 54.000 0.099 0.000 0.888 64 D CB 0.462 41.343 40.800 0.134 0.000 1.397 64 D HN 0.339 nan 8.370 nan 0.000 0.461 65 F N -0.641 119.394 119.950 0.142 0.000 2.450 65 F HA 0.620 5.147 4.527 0.000 0.000 0.332 65 F C 0.680 176.630 175.800 0.250 0.000 1.093 65 F CA -0.341 57.740 58.000 0.135 0.000 1.003 65 F CB 2.487 41.502 39.000 0.024 0.000 1.151 65 F HN 0.290 nan 8.300 nan 0.000 0.474 66 T N 3.934 118.757 114.554 0.450 0.000 2.916 66 T HA 0.489 4.840 4.350 0.000 0.000 0.298 66 T C -1.745 173.022 174.700 0.112 0.000 1.031 66 T CA -0.600 61.666 62.100 0.277 0.000 0.993 66 T CB 0.944 69.883 68.868 0.118 0.000 1.045 66 T HN 0.437 nan 8.240 nan 0.000 0.454 67 L N 4.220 125.325 121.223 -0.196 0.000 2.281 67 L HA 0.718 5.059 4.340 0.000 0.000 0.285 67 L C -0.340 176.338 176.870 -0.321 0.000 1.074 67 L CA -0.065 54.408 54.840 -0.611 0.000 0.817 67 L CB 0.887 42.401 42.059 -0.908 0.000 1.168 67 L HN 0.660 nan 8.230 nan 0.000 0.434 68 E N 6.946 126.976 120.200 -0.284 0.000 2.331 68 E HA 0.459 4.810 4.350 0.000 0.000 0.243 68 E C -2.351 174.145 176.600 -0.173 0.000 0.925 68 E CA -2.427 53.873 56.400 -0.167 0.000 0.760 68 E CB 1.470 31.114 29.700 -0.093 0.000 1.254 68 E HN 0.383 nan 8.360 nan 0.000 0.419 69 P HA -0.046 nan 4.420 nan 0.000 0.222 69 P C 0.684 177.924 177.300 -0.099 0.000 1.147 69 P CA 0.742 63.760 63.100 -0.138 0.000 0.790 69 P CB 0.266 31.895 31.700 -0.119 0.000 0.780 70 R N -1.059 119.392 120.500 -0.081 0.000 2.241 70 R HA 0.032 4.372 4.340 0.000 0.000 0.224 70 R C 1.343 177.595 176.300 -0.081 0.000 1.101 70 R CA 0.865 56.925 56.100 -0.067 0.000 0.995 70 R CB -0.378 29.898 30.300 -0.041 0.000 0.870 70 R HN 0.212 nan 8.270 nan 0.000 0.463 71 M N -0.047 119.504 119.600 -0.082 0.000 2.475 71 M HA 0.230 4.710 4.480 0.000 0.000 0.261 71 M C 0.149 176.403 176.300 -0.076 0.000 1.177 71 M CA -0.256 54.998 55.300 -0.077 0.000 0.979 71 M CB 0.330 32.894 32.600 -0.059 0.000 1.482 71 M HN -0.057 nan 8.290 nan 0.000 0.484 72 A N 1.753 124.522 122.820 -0.084 0.000 2.445 72 A HA 0.332 4.652 4.320 0.000 0.000 0.242 72 A C -1.308 176.241 177.584 -0.059 0.000 1.075 72 A CA -0.798 51.196 52.037 -0.072 0.000 0.777 72 A CB -0.181 18.774 19.000 -0.075 0.000 1.013 72 A HN 0.181 nan 8.150 nan 0.000 0.493 73 P HA -0.064 nan 4.420 nan 0.000 0.219 73 P C 0.204 177.503 177.300 -0.001 0.000 1.150 73 P CA 0.988 64.075 63.100 -0.021 0.000 0.814 73 P CB 0.089 31.782 31.700 -0.011 0.000 0.787 74 R N 0.373 120.873 120.500 -0.000 0.000 3.701 74 R HA 0.189 4.529 4.340 0.000 0.000 0.210 74 R C 0.791 177.103 176.300 0.020 0.000 1.598 74 R CA 0.038 56.159 56.100 0.034 0.000 1.427 74 R CB -0.579 29.728 30.300 0.011 0.000 1.339 74 R HN 0.197 nan 8.270 nan 0.000 0.720 75 S N -1.001 114.687 115.700 -0.020 0.000 2.575 75 S HA 0.050 4.520 4.470 0.000 0.000 0.215 75 S C -0.037 174.451 174.600 -0.186 0.000 0.966 75 S CA -0.562 57.556 58.200 -0.137 0.000 0.911 75 S CB 0.076 63.133 63.200 -0.239 0.000 0.780 75 S HN 0.424 nan 8.310 nan 0.000 0.514 76 W N 2.115 123.454 121.300 0.066 0.000 2.316 76 W HA 0.572 5.232 4.660 0.000 0.000 0.308 76 W C -0.515 176.139 176.519 0.225 0.000 1.106 76 W CA -0.922 56.512 57.345 0.150 0.000 1.262 76 W CB 0.668 30.218 29.460 0.152 0.000 1.233 76 W HN 0.057 nan 8.180 nan 0.000 0.447 77 L N 4.357 125.812 121.223 0.386 0.000 2.275 77 L HA 0.664 5.004 4.340 0.000 0.000 0.288 77 L C 0.487 177.421 176.870 0.106 0.000 1.046 77 L CA -0.963 54.007 54.840 0.217 0.000 0.805 77 L CB 0.879 42.986 42.059 0.080 0.000 1.193 77 L HN 0.431 nan 8.230 nan 0.000 0.426 78 A N 4.197 126.917 122.820 -0.167 0.000 2.276 78 A HA 0.728 5.048 4.320 0.000 0.000 0.316 78 A C -0.498 176.644 177.584 -0.735 0.000 1.229 78 A CA -0.433 51.014 52.037 -0.982 0.000 0.851 78 A CB 1.032 19.076 19.000 -1.595 0.000 1.165 78 A HN 0.443 nan 8.150 nan 0.000 0.513 79 V N 2.237 121.814 119.914 -0.562 0.000 2.588 79 V HA 0.610 4.730 4.120 0.000 0.000 0.304 79 V C 0.016 176.047 176.094 -0.105 0.000 1.042 79 V CA -0.357 61.822 62.300 -0.200 0.000 0.877 79 V CB 2.042 33.802 31.823 -0.104 0.000 0.996 79 V HN 0.911 nan 8.190 nan 0.000 0.425 80 T N 3.793 118.375 114.554 0.047 0.000 2.824 80 T HA 0.599 4.949 4.350 0.000 0.000 0.282 80 T C -0.580 174.056 174.700 -0.107 0.000 0.993 80 T CA -0.355 61.765 62.100 0.034 0.000 0.967 80 T CB 1.667 70.551 68.868 0.028 0.000 0.960 80 T HN 0.397 nan 8.240 nan 0.000 0.441 81 V N 3.290 123.162 119.914 -0.070 0.000 2.435 81 V HA 0.390 4.510 4.120 0.000 0.000 0.290 81 V C 0.126 176.171 176.094 -0.082 0.000 1.030 81 V CA -1.005 61.247 62.300 -0.080 0.000 0.881 81 V CB 1.713 33.526 31.823 -0.016 0.000 0.983 81 V HN 0.805 nan 8.190 nan 0.000 0.445 82 D N 3.551 123.878 120.400 -0.123 0.000 2.365 82 D HA 0.075 4.715 4.640 0.000 0.000 0.237 82 D C 1.468 177.818 176.300 0.083 0.000 1.190 82 D CA 0.254 54.278 54.000 0.040 0.000 0.867 82 D CB 1.885 42.694 40.800 0.016 0.000 1.050 82 D HN 0.785 nan 8.370 nan 0.000 0.491 83 T N 1.612 116.245 114.554 0.131 0.000 2.881 83 T HA -0.121 4.229 4.350 0.000 0.000 0.270 83 T C 1.718 176.452 174.700 0.056 0.000 1.068 83 T CA 1.069 63.214 62.100 0.076 0.000 1.131 83 T CB 0.001 68.914 68.868 0.075 0.000 0.871 83 T HN 0.322 nan 8.240 nan 0.000 0.479 84 A N 2.578 125.441 122.820 0.072 0.000 1.821 84 A HA 0.028 4.349 4.320 0.000 0.000 0.215 84 A C 2.777 180.383 177.584 0.036 0.000 1.214 84 A CA 2.208 54.275 52.037 0.050 0.000 0.608 84 A CB -1.234 17.801 19.000 0.058 0.000 0.862 84 A HN 0.733 nan 8.150 nan 0.000 0.448 85 S N -2.052 113.672 115.700 0.040 0.000 2.489 85 S HA 0.079 4.549 4.470 0.000 0.000 0.228 85 S C 0.897 175.494 174.600 -0.006 0.000 0.995 85 S CA 1.116 59.326 58.200 0.018 0.000 0.934 85 S CB -0.256 62.956 63.200 0.021 0.000 0.771 85 S HN 1.007 nan 8.310 nan 0.000 0.522 86 S N 0.182 115.878 115.700 -0.007 0.000 3.490 86 S HA -0.129 4.341 4.470 0.000 0.000 0.301 86 S C 0.366 174.928 174.600 -0.063 0.000 1.233 86 S CA 0.364 58.545 58.200 -0.031 0.000 0.914 86 S CB -2.171 61.010 63.200 -0.031 0.000 1.047 86 S HN 1.274 nan 8.310 nan 0.000 0.602 87 A N 0.425 123.200 122.820 -0.075 0.000 2.407 87 A HA 0.627 4.947 4.320 0.000 0.000 0.248 87 A C 0.168 177.667 177.584 -0.141 0.000 1.082 87 A CA 0.169 52.138 52.037 -0.114 0.000 0.785 87 A CB 0.233 19.170 19.000 -0.105 0.000 1.020 87 A HN 0.526 nan 8.150 nan 0.000 0.489 88 I N 2.049 122.538 120.570 -0.134 0.000 2.406 88 I HA 0.381 4.552 4.170 0.000 0.000 0.290 88 I C -0.749 175.303 176.117 -0.108 0.000 0.999 88 I CA -0.634 60.595 61.300 -0.117 0.000 1.124 88 I CB 2.043 39.995 38.000 -0.081 0.000 1.289 88 I HN 0.298 nan 8.210 nan 0.000 0.441 89 V N 6.826 126.669 119.914 -0.118 0.000 2.495 89 V HA 0.522 4.642 4.120 0.000 0.000 0.298 89 V C -0.414 175.715 176.094 0.058 0.000 1.031 89 V CA -0.786 61.469 62.300 -0.075 0.000 0.871 89 V CB 2.147 33.845 31.823 -0.208 0.000 0.988 89 V HN 0.487 nan 8.190 nan 0.000 0.432 90 V N 5.100 125.057 119.914 0.071 0.000 2.638 90 V HA 0.877 4.997 4.120 0.000 0.000 0.306 90 V C -0.035 176.135 176.094 0.126 0.000 1.052 90 V CA 0.193 62.551 62.300 0.097 0.000 0.885 90 V CB 2.429 34.273 31.823 0.034 0.000 0.999 90 V HN 1.109 nan 8.190 nan 0.000 0.424 91 T N 2.990 117.660 114.554 0.194 0.000 2.926 91 T HA 0.619 4.969 4.350 0.000 0.000 0.289 91 T C -0.711 173.973 174.700 -0.027 0.000 1.054 91 T CA -0.702 61.473 62.100 0.125 0.000 1.015 91 T CB 1.952 70.995 68.868 0.291 0.000 1.167 91 T HN 0.795 nan 8.240 nan 0.000 0.526 92 Q N 0.346 119.981 119.800 -0.275 0.000 2.333 92 Q HA 0.403 4.743 4.340 0.000 0.000 0.267 92 Q C -1.285 174.363 176.000 -0.586 0.000 1.012 92 Q CA -0.757 54.903 55.803 -0.238 0.000 0.824 92 Q CB 0.873 29.535 28.738 -0.126 0.000 1.290 92 Q HN 0.777 nan 8.270 nan 0.000 0.449 93 H N 1.849 121.022 119.070 0.171 0.000 2.768 93 H HA 0.232 4.788 4.556 0.000 0.000 0.371 93 H C 0.389 175.831 175.328 0.190 0.000 1.151 93 H CA -0.282 55.872 56.048 0.176 0.000 1.165 93 H CB 2.209 32.098 29.762 0.212 0.000 1.722 93 H HN 0.929 nan 8.280 nan 0.000 0.543 94 G N 0.785 109.702 108.800 0.194 0.000 2.430 94 G HA2 -0.051 3.909 3.960 0.000 0.000 0.216 94 G HA3 -0.051 3.909 3.960 0.000 0.000 0.216 94 G C 0.663 175.684 174.900 0.203 0.000 1.146 94 G CA 0.352 45.552 45.100 0.167 0.000 0.793 94 G HN 0.427 nan 8.290 nan 0.000 0.537 95 R N -1.085 119.461 120.500 0.076 0.000 2.680 95 R HA 0.413 4.753 4.340 0.000 0.000 0.269 95 R C -1.453 174.536 176.300 -0.519 0.000 1.026 95 R CA -0.734 55.264 56.100 -0.170 0.000 0.889 95 R CB 2.190 32.400 30.300 -0.149 0.000 1.241 95 R HN 0.060 nan 8.270 nan 0.000 0.463 96 V N 1.391 120.706 119.914 -0.999 0.000 2.353 96 V HA 0.625 4.745 4.120 0.000 0.000 0.264 96 V C -0.411 175.153 176.094 -0.884 0.000 1.049 96 V CA 0.299 61.815 62.300 -1.307 0.000 0.896 96 V CB 0.556 31.149 31.823 -2.049 0.000 1.025 96 V HN 0.868 nan 8.190 nan 0.000 0.475 97 T N 1.343 115.473 114.554 -0.707 0.000 2.838 97 T HA 0.448 4.798 4.350 0.000 0.000 0.292 97 T C 0.914 175.334 174.700 -0.467 0.000 1.113 97 T CA 0.074 61.878 62.100 -0.493 0.000 1.008 97 T CB 1.414 70.072 68.868 -0.351 0.000 1.259 97 T HN 0.414 nan 8.240 nan 0.000 0.520 98 S N -0.132 115.360 115.700 -0.345 0.000 2.383 98 S HA -0.099 4.371 4.470 0.000 0.000 0.229 98 S C 2.070 176.485 174.600 -0.308 0.000 1.030 98 S CA 1.240 59.271 58.200 -0.283 0.000 1.002 98 S CB -0.541 62.564 63.200 -0.158 0.000 0.829 98 S HN 0.551 nan 8.310 nan 0.000 0.467 99 V N 1.616 121.339 119.914 -0.319 0.000 2.548 99 V HA -0.111 4.010 4.120 0.000 0.000 0.249 99 V C 2.521 178.295 176.094 -0.533 0.000 1.055 99 V CA 1.507 63.557 62.300 -0.417 0.000 1.065 99 V CB -1.011 30.566 31.823 -0.410 0.000 0.681 99 V HN 0.534 nan 8.190 nan 0.000 0.462 100 A N -0.157 122.411 122.820 -0.421 0.000 2.014 100 A HA 0.019 4.339 4.320 0.000 0.000 0.218 100 A C 2.372 179.701 177.584 -0.424 0.000 1.163 100 A CA 1.685 53.511 52.037 -0.352 0.000 0.652 100 A CB -0.492 18.314 19.000 -0.323 0.000 0.808 100 A HN 0.529 nan 8.150 nan 0.000 0.449 101 A N -0.439 122.135 122.820 -0.411 0.000 1.897 101 A HA -0.151 4.169 4.320 0.000 0.000 0.215 101 A C 2.103 179.261 177.584 -0.711 0.000 1.181 101 A CA 1.506 53.196 52.037 -0.579 0.000 0.620 101 A CB -0.500 18.155 19.000 -0.574 0.000 0.821 101 A HN 0.616 nan 8.150 nan 0.000 0.443 102 Q N -0.909 118.536 119.800 -0.592 0.000 2.079 102 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 102 Q C 1.945 177.716 176.000 -0.382 0.000 0.974 102 Q CA 1.624 56.907 55.803 -0.867 0.000 0.840 102 Q CB -0.386 27.731 28.738 -1.035 0.000 0.898 102 Q HN 0.849 nan 8.270 nan 0.000 0.430 103 H N -1.043 117.873 119.070 -0.256 0.000 2.319 103 H HA -0.183 4.373 4.556 0.000 0.000 0.299 103 H C 2.201 177.552 175.328 0.038 0.000 1.092 103 H CA 1.348 57.384 56.048 -0.019 0.000 1.302 103 H CB -0.034 29.775 29.762 0.078 0.000 1.373 103 H HN 0.379 nan 8.280 nan 0.000 0.497 104 H N 0.034 119.104 119.070 -0.000 0.000 2.319 104 H HA -0.201 4.356 4.556 0.000 0.000 0.299 104 H C 1.919 177.253 175.328 0.010 0.000 1.092 104 H CA 1.822 57.843 56.048 -0.044 0.000 1.302 104 H CB -0.273 29.294 29.762 -0.325 0.000 1.373 104 H HN 0.346 nan 8.280 nan 0.000 0.497 105 W N 0.642 121.853 121.300 -0.148 0.000 2.425 105 W HA 0.083 4.743 4.660 0.000 0.000 0.277 105 W C 2.712 179.238 176.519 0.013 0.000 1.231 105 W CA 1.240 58.521 57.345 -0.106 0.000 1.248 105 W CB -1.080 28.355 29.460 -0.042 0.000 1.117 105 W HN 0.440 nan 8.180 nan 0.000 0.568 106 A N 0.030 123.027 122.820 0.295 0.000 1.902 106 A HA -0.193 4.127 4.320 0.000 0.000 0.217 106 A C 2.052 179.733 177.584 0.161 0.000 1.181 106 A CA 2.524 54.755 52.037 0.323 0.000 0.623 106 A CB -1.057 18.168 19.000 0.375 0.000 0.818 106 A HN 0.195 nan 8.150 nan 0.000 0.443 107 T N 0.144 114.743 114.554 0.075 0.000 2.737 107 T HA 0.033 4.383 4.350 0.000 0.000 0.265 107 T C 2.283 176.963 174.700 -0.033 0.000 1.038 107 T CA 1.555 63.664 62.100 0.015 0.000 1.144 107 T CB -0.489 68.371 68.868 -0.013 0.000 0.866 107 T HN 0.590 nan 8.240 nan 0.000 0.434 108 A N 1.170 123.909 122.820 -0.135 0.000 1.908 108 A HA -0.059 4.262 4.320 0.000 0.000 0.218 108 A C 2.279 179.882 177.584 0.031 0.000 1.181 108 A CA 1.345 53.252 52.037 -0.217 0.000 0.627 108 A CB -0.896 17.814 19.000 -0.484 0.000 0.818 108 A HN 0.521 nan 8.150 nan 0.000 0.445 109 I N -0.161 120.535 120.570 0.211 0.000 2.208 109 I HA -0.323 3.847 4.170 0.000 0.000 0.245 109 I C 2.889 179.079 176.117 0.122 0.000 1.097 109 I CA 1.241 62.651 61.300 0.184 0.000 1.363 109 I CB -0.267 37.645 38.000 -0.147 0.000 1.051 109 I HN 0.356 nan 8.210 nan 0.000 0.413 110 A N -0.162 122.717 122.820 0.098 0.000 2.067 110 A HA -0.084 4.236 4.320 0.000 0.000 0.219 110 A C 2.327 179.958 177.584 0.077 0.000 1.158 110 A CA 1.442 53.537 52.037 0.097 0.000 0.661 110 A CB -0.538 18.517 19.000 0.093 0.000 0.801 110 A HN 0.283 nan 8.150 nan 0.000 0.452 111 V N -1.010 118.937 119.914 0.056 0.000 2.575 111 V HA 0.010 4.130 4.120 0.000 0.000 0.242 111 V C 2.024 178.153 176.094 0.057 0.000 1.045 111 V CA 1.426 63.749 62.300 0.039 0.000 1.065 111 V CB -0.289 31.527 31.823 -0.010 0.000 0.717 111 V HN 0.527 nan 8.190 nan 0.000 0.467 112 L N -0.495 120.780 121.223 0.086 0.000 2.701 112 L HA 0.598 4.938 4.340 0.000 0.000 0.238 112 L C 1.013 178.021 176.870 0.230 0.000 1.106 112 L CA 0.586 55.517 54.840 0.152 0.000 0.898 112 L CB 0.185 42.331 42.059 0.144 0.000 1.188 112 L HN 0.481 nan 8.230 nan 0.000 0.508 113 G N 1.200 110.126 108.800 0.210 0.000 2.707 113 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 113 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 113 G C -0.641 174.336 174.900 0.129 0.000 1.315 113 G CA -0.795 44.398 45.100 0.154 0.000 0.832 113 G HN 0.131 nan 8.290 nan 0.000 0.573 114 R N 1.177 121.676 120.500 -0.000 0.000 2.389 114 R HA 0.418 4.758 4.340 0.000 0.000 0.295 114 R C -1.636 174.478 176.300 -0.311 0.000 1.075 114 R CA -0.772 55.223 56.100 -0.175 0.000 1.005 114 R CB 0.638 30.912 30.300 -0.044 0.000 0.987 114 R HN 0.511 nan 8.270 nan 0.000 0.452 115 P HA 0.255 nan 4.420 nan 0.000 0.287 115 P C -0.567 176.454 177.300 -0.465 0.000 1.296 115 P CA -0.553 62.114 63.100 -0.722 0.000 0.811 115 P CB 1.110 31.872 31.700 -1.564 0.000 1.211 116 K N -0.752 119.439 120.400 -0.349 0.000 2.186 116 K HA 0.334 4.654 4.320 0.000 0.000 0.202 116 K C 0.917 177.377 176.600 -0.234 0.000 1.052 116 K CA 0.748 56.899 56.287 -0.226 0.000 0.965 116 K CB -0.351 32.061 32.500 -0.147 0.000 0.746 116 K HN 0.611 nan 8.250 nan 0.000 0.457 117 A N 0.715 123.361 122.820 -0.290 0.000 2.594 117 A HA 0.714 5.034 4.320 0.000 0.000 0.295 117 A C -1.333 176.100 177.584 -0.252 0.000 1.071 117 A CA -0.701 51.204 52.037 -0.219 0.000 0.685 117 A CB 1.322 20.251 19.000 -0.118 0.000 1.285 117 A HN 0.079 nan 8.150 nan 0.000 0.405 118 I N 1.667 122.138 120.570 -0.165 0.000 2.447 118 I HA 0.317 4.487 4.170 0.000 0.000 0.287 118 I C -0.350 175.827 176.117 0.099 0.000 1.023 118 I CA -0.660 60.581 61.300 -0.098 0.000 1.083 118 I CB 2.040 39.809 38.000 -0.385 0.000 1.245 118 I HN 0.479 nan 8.210 nan 0.000 0.434 119 K N 5.253 125.706 120.400 0.090 0.000 2.262 119 K HA 0.464 4.784 4.320 0.000 0.000 0.282 119 K C -0.165 176.466 176.600 0.051 0.000 1.066 119 K CA -0.058 56.271 56.287 0.070 0.000 0.901 119 K CB 1.641 34.167 32.500 0.044 0.000 1.089 119 K HN 0.815 nan 8.250 nan 0.000 0.476 120 T N -0.864 113.712 114.554 0.037 0.000 2.831 120 T HA 0.353 4.704 4.350 0.000 0.000 0.287 120 T C -0.138 174.561 174.700 -0.002 0.000 1.070 120 T CA -0.900 61.133 62.100 -0.111 0.000 1.010 120 T CB 1.497 70.076 68.868 -0.482 0.000 1.264 120 T HN 0.509 nan 8.240 nan 0.000 0.532 121 D N 0.395 120.823 120.400 0.046 0.000 2.511 121 D HA 0.146 4.786 4.640 0.000 0.000 0.276 121 D C 0.337 176.772 176.300 0.225 0.000 1.220 121 D CA -0.626 53.455 54.000 0.136 0.000 1.077 121 D CB 0.492 41.393 40.800 0.167 0.000 1.126 121 D HN 0.668 nan 8.370 nan 0.000 0.583 122 N N -1.089 117.721 118.700 0.183 0.000 2.362 122 N HA 0.064 4.804 4.740 0.000 0.000 0.204 122 N C 0.721 176.350 175.510 0.198 0.000 1.166 122 N CA -0.437 52.720 53.050 0.177 0.000 0.831 122 N CB -0.433 38.114 38.487 0.101 0.000 1.008 122 N HN 0.494 nan 8.380 nan 0.000 0.472 123 G N 0.429 109.395 108.800 0.277 0.000 2.287 123 G HA2 0.072 4.032 3.960 0.000 0.000 0.235 123 G HA3 0.072 4.032 3.960 0.000 0.000 0.235 123 G C 0.979 175.915 174.900 0.060 0.000 1.258 123 G CA 0.172 45.356 45.100 0.140 0.000 0.884 123 G HN 0.342 nan 8.290 nan 0.000 0.518 124 S N 1.023 116.691 115.700 -0.053 0.000 2.383 124 S HA -0.282 4.188 4.470 0.000 0.000 0.229 124 S C 2.505 177.032 174.600 -0.122 0.000 1.030 124 S CA 1.458 59.623 58.200 -0.059 0.000 1.002 124 S CB -0.970 62.176 63.200 -0.090 0.000 0.829 124 S HN 1.208 nan 8.310 nan 0.000 0.467 125 C N 0.019 119.129 119.300 -0.316 0.000 2.422 125 C HA 0.173 4.633 4.460 0.000 0.000 0.286 125 C C 1.886 176.675 174.990 -0.335 0.000 1.412 125 C CA -0.294 58.462 59.018 -0.437 0.000 1.786 125 C CB -1.995 25.302 27.740 -0.739 0.000 1.835 125 C HN 0.418 nan 8.230 nan 0.000 0.533 126 F N 2.031 122.005 119.950 0.040 0.000 2.717 126 F HA 0.170 4.698 4.527 0.000 0.000 0.295 126 F C 2.410 178.344 175.800 0.224 0.000 1.117 126 F CA 1.113 59.204 58.000 0.151 0.000 1.361 126 F CB -0.602 38.549 39.000 0.253 0.000 1.112 126 F HN 0.378 nan 8.300 nan 0.000 0.594 127 T N -3.373 111.362 114.554 0.303 0.000 3.010 127 T HA 0.137 4.487 4.350 0.000 0.000 0.257 127 T C 0.945 175.736 174.700 0.152 0.000 1.020 127 T CA 0.201 62.449 62.100 0.247 0.000 0.938 127 T CB -0.679 68.304 68.868 0.191 0.000 1.049 127 T HN 0.080 nan 8.240 nan 0.000 0.522 128 S N 1.527 117.287 115.700 0.100 0.000 2.560 128 S HA 0.112 4.582 4.470 0.000 0.000 0.276 128 S C 1.326 175.984 174.600 0.098 0.000 1.350 128 S CA -0.574 57.664 58.200 0.063 0.000 1.024 128 S CB 0.896 64.105 63.200 0.015 0.000 0.864 128 S HN 0.276 nan 8.310 nan 0.000 0.536 129 K N 0.923 121.369 120.400 0.077 0.000 2.148 129 K HA -0.102 4.218 4.320 0.000 0.000 0.204 129 K C 2.248 178.916 176.600 0.112 0.000 1.050 129 K CA 1.474 57.815 56.287 0.089 0.000 0.942 129 K CB -0.771 31.767 32.500 0.063 0.000 0.724 129 K HN 0.677 nan 8.250 nan 0.000 0.446 130 S N 0.162 115.921 115.700 0.099 0.000 2.365 130 S HA -0.147 4.323 4.470 0.000 0.000 0.221 130 S C 1.857 176.579 174.600 0.204 0.000 1.037 130 S CA 2.357 60.631 58.200 0.123 0.000 1.060 130 S CB -0.481 62.759 63.200 0.067 0.000 0.974 130 S HN 0.484 nan 8.310 nan 0.000 0.427 131 T N 1.649 116.317 114.554 0.190 0.000 2.746 131 T HA -0.079 4.272 4.350 0.000 0.000 0.267 131 T C 1.943 176.849 174.700 0.343 0.000 1.039 131 T CA 1.488 63.760 62.100 0.287 0.000 1.142 131 T CB -0.341 68.672 68.868 0.242 0.000 0.866 131 T HN 0.419 nan 8.240 nan 0.000 0.444 132 R N 0.800 121.454 120.500 0.257 0.000 2.091 132 R HA -0.171 4.169 4.340 0.000 0.000 0.238 132 R C 2.439 178.866 176.300 0.211 0.000 1.136 132 R CA 1.810 58.048 56.100 0.230 0.000 0.959 132 R CB -0.146 30.265 30.300 0.185 0.000 0.856 132 R HN 0.275 nan 8.270 nan 0.000 0.437 133 E N -0.340 119.985 120.200 0.208 0.000 2.047 133 E HA -0.214 4.136 4.350 0.000 0.000 0.191 133 E C 1.565 178.300 176.600 0.223 0.000 0.987 133 E CA 1.594 58.100 56.400 0.177 0.000 0.799 133 E CB -0.586 29.206 29.700 0.153 0.000 0.752 133 E HN 0.474 nan 8.360 nan 0.000 0.449 134 W N 0.598 121.992 121.300 0.157 0.000 2.342 134 W HA -0.135 4.525 4.660 0.000 0.000 0.297 134 W C 1.837 178.523 176.519 0.278 0.000 1.213 134 W CA 1.817 59.301 57.345 0.232 0.000 1.251 134 W CB -0.192 29.432 29.460 0.274 0.000 1.136 134 W HN 0.135 nan 8.180 nan 0.000 0.526 135 L N -0.217 121.259 121.223 0.421 0.000 2.072 135 L HA -0.128 4.213 4.340 0.000 0.000 0.205 135 L C 2.687 179.615 176.870 0.096 0.000 1.079 135 L CA 1.226 56.204 54.840 0.230 0.000 0.752 135 L CB -1.231 40.921 42.059 0.154 0.000 0.906 135 L HN 0.038 nan 8.230 nan 0.000 0.436 136 A N 0.165 123.039 122.820 0.089 0.000 1.933 136 A HA -0.247 4.073 4.320 0.000 0.000 0.218 136 A C 2.379 179.948 177.584 -0.025 0.000 1.175 136 A CA 1.713 53.771 52.037 0.035 0.000 0.628 136 A CB -0.568 18.459 19.000 0.045 0.000 0.814 136 A HN 0.371 nan 8.150 nan 0.000 0.444 137 R N -1.774 118.686 120.500 -0.068 0.000 2.120 137 R HA -0.183 4.157 4.340 0.000 0.000 0.234 137 R C 1.629 177.745 176.300 -0.307 0.000 1.123 137 R CA 1.812 57.789 56.100 -0.204 0.000 0.975 137 R CB -0.317 29.809 30.300 -0.289 0.000 0.866 137 R HN 0.668 nan 8.270 nan 0.000 0.446 138 W N -0.345 120.755 121.300 -0.333 0.000 3.003 138 W HA 0.288 4.948 4.660 0.000 0.000 0.257 138 W C 1.033 177.426 176.519 -0.209 0.000 1.308 138 W CA 0.716 57.872 57.345 -0.314 0.000 1.529 138 W CB 0.439 29.635 29.460 -0.440 0.000 1.115 138 W HN 0.375 nan 8.180 nan 0.000 0.659 139 G N 1.392 110.213 108.800 0.036 0.000 2.198 139 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 139 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 139 G C -0.293 174.592 174.900 -0.024 0.000 1.042 139 G CA -0.285 44.814 45.100 -0.002 0.000 0.791 139 G HN 0.198 nan 8.290 nan 0.000 0.502 140 I N 1.131 121.676 120.570 -0.042 0.000 2.330 140 I HA 0.583 4.753 4.170 0.000 0.000 0.289 140 I C 0.977 177.042 176.117 -0.087 0.000 1.001 140 I CA -0.493 60.728 61.300 -0.132 0.000 1.193 140 I CB 1.564 39.407 38.000 -0.262 0.000 1.345 140 I HN 0.339 nan 8.210 nan 0.000 0.461 141 A N 5.369 128.140 122.820 -0.083 0.000 2.425 141 A HA 0.278 4.598 4.320 0.000 0.000 0.242 141 A C -0.594 176.994 177.584 0.008 0.000 1.077 141 A CA 0.350 52.368 52.037 -0.031 0.000 0.781 141 A CB 0.111 19.083 19.000 -0.047 0.000 1.020 141 A HN 0.763 nan 8.150 nan 0.000 0.494 142 H N -0.430 118.596 119.070 -0.072 0.000 2.771 142 H HA 0.663 5.219 4.556 0.000 0.000 0.361 142 H C -0.969 174.340 175.328 -0.032 0.000 1.108 142 H CA 0.233 56.240 56.048 -0.068 0.000 1.201 142 H CB 1.795 31.541 29.762 -0.027 0.000 1.681 142 H HN 0.632 nan 8.280 nan 0.000 0.534 143 T N 4.158 118.536 114.554 -0.293 0.000 2.881 143 T HA 0.457 4.807 4.350 0.000 0.000 0.291 143 T C -0.314 174.172 174.700 -0.357 0.000 0.990 143 T CA -0.213 61.700 62.100 -0.311 0.000 0.976 143 T CB 0.173 68.967 68.868 -0.123 0.000 0.970 143 T HN 0.822 nan 8.240 nan 0.000 0.438 144 T N 2.199 116.547 114.554 -0.343 0.000 2.810 144 T HA 0.863 5.213 4.350 0.000 0.000 0.277 144 T C 0.642 175.306 174.700 -0.061 0.000 0.973 144 T CA -0.240 61.760 62.100 -0.167 0.000 0.949 144 T CB 1.280 70.094 68.868 -0.090 0.000 1.075 144 T HN 0.958 nan 8.240 nan 0.000 0.537 145 G N -0.757 108.041 108.800 -0.004 0.000 2.548 145 G HA2 0.506 4.466 3.960 0.000 0.000 0.301 145 G HA3 0.506 4.466 3.960 0.000 0.000 0.301 145 G C -1.785 173.137 174.900 0.037 0.000 1.349 145 G CA -0.938 44.168 45.100 0.011 0.000 0.792 145 G HN 0.721 nan 8.290 nan 0.000 0.481 146 I N 1.535 122.125 120.570 0.033 0.000 2.441 146 I HA 0.357 4.527 4.170 0.000 0.000 0.287 146 I C -1.804 174.345 176.117 0.054 0.000 1.049 146 I CA -2.874 58.452 61.300 0.042 0.000 1.381 146 I CB 1.238 39.256 38.000 0.031 0.000 1.409 146 I HN 0.085 nan 8.210 nan 0.000 0.523 147 P HA -0.033 nan 4.420 nan 0.000 0.214 147 P C 0.538 177.873 177.300 0.058 0.000 0.970 147 P CA 1.165 64.310 63.100 0.076 0.000 1.047 147 P CB -0.410 31.335 31.700 0.075 0.000 1.015 148 G N 2.502 111.335 108.800 0.055 0.000 2.134 148 G HA2 -0.221 3.740 3.960 0.000 0.000 0.209 148 G HA3 -0.221 3.740 3.960 0.000 0.000 0.209 148 G C 0.007 174.926 174.900 0.032 0.000 0.993 148 G CA -0.220 44.905 45.100 0.042 0.000 0.669 148 G HN 0.704 nan 8.290 nan 0.000 0.519 149 N N 0.269 118.988 118.700 0.031 0.000 2.400 149 N HA 0.394 5.134 4.740 0.000 0.000 0.267 149 N C 1.450 176.971 175.510 0.019 0.000 1.208 149 N CA 0.881 53.945 53.050 0.023 0.000 0.951 149 N CB 1.384 39.883 38.487 0.020 0.000 1.227 149 N HN 0.375 nan 8.380 nan 0.000 0.488 150 S N 2.593 118.302 115.700 0.016 0.000 2.381 150 S HA -0.437 4.034 4.470 0.000 0.000 0.230 150 S C 1.707 176.314 174.600 0.012 0.000 1.052 150 S CA 1.749 59.957 58.200 0.013 0.000 1.068 150 S CB -0.584 62.622 63.200 0.010 0.000 0.918 150 S HN 0.791 nan 8.310 nan 0.000 0.448 151 Q N 0.941 120.747 119.800 0.010 0.000 2.103 151 Q HA -0.180 4.160 4.340 0.000 0.000 0.213 151 Q C 1.208 177.214 176.000 0.009 0.000 1.008 151 Q CA 2.003 57.810 55.803 0.007 0.000 0.879 151 Q CB -0.821 27.920 28.738 0.004 0.000 0.946 151 Q HN 0.720 nan 8.270 nan 0.000 0.413 152 G N -0.861 107.946 108.800 0.012 0.000 5.102 152 G HA2 0.214 4.174 3.960 0.000 0.000 0.212 152 G HA3 0.214 4.174 3.960 0.000 0.000 0.212 152 G C -0.077 174.837 174.900 0.022 0.000 0.832 152 G CA -0.312 44.798 45.100 0.017 0.000 0.718 152 G HN 0.134 nan 8.290 nan 0.000 0.506 153 Q N -0.695 119.120 119.800 0.024 0.000 1.921 153 Q HA 0.251 4.591 4.340 0.000 0.000 0.192 153 Q C 1.839 177.855 176.000 0.026 0.000 0.755 153 Q CA 0.500 56.321 55.803 0.029 0.000 0.904 153 Q CB 0.896 29.656 28.738 0.037 0.000 1.222 153 Q HN 0.410 nan 8.270 nan 0.000 0.417 154 A N 1.019 123.851 122.820 0.020 0.000 1.854 154 A HA -0.066 4.254 4.320 0.000 0.000 0.214 154 A C 2.085 179.676 177.584 0.011 0.000 1.192 154 A CA 1.058 53.104 52.037 0.015 0.000 0.611 154 A CB -0.363 18.643 19.000 0.011 0.000 0.832 154 A HN 0.205 nan 8.150 nan 0.000 0.442 155 M N -0.783 118.824 119.600 0.011 0.000 2.089 155 M HA -0.177 4.303 4.480 0.000 0.000 0.257 155 M C 2.215 178.517 176.300 0.003 0.000 1.071 155 M CA 1.903 57.206 55.300 0.006 0.000 1.096 155 M CB -0.692 31.915 32.600 0.013 0.000 1.330 155 M HN 0.329 nan 8.290 nan 0.000 0.403 156 V N 0.152 120.073 119.914 0.012 0.000 2.667 156 V HA -0.173 3.947 4.120 0.000 0.000 0.252 156 V C 2.183 178.283 176.094 0.011 0.000 1.065 156 V CA 1.575 63.880 62.300 0.009 0.000 1.083 156 V CB -0.376 31.458 31.823 0.018 0.000 0.692 156 V HN 0.395 nan 8.190 nan 0.000 0.468 157 E N 0.151 120.362 120.200 0.017 0.000 2.107 157 E HA -0.236 4.114 4.350 0.000 0.000 0.191 157 E C 2.272 178.876 176.600 0.007 0.000 0.982 157 E CA 1.332 57.744 56.400 0.020 0.000 0.809 157 E CB -0.162 29.553 29.700 0.025 0.000 0.756 157 E HN 0.573 nan 8.360 nan 0.000 0.459 158 R N 1.268 121.767 120.500 -0.001 0.000 2.081 158 R HA -0.084 4.256 4.340 0.000 0.000 0.235 158 R C 2.168 178.457 176.300 -0.019 0.000 1.131 158 R CA 1.675 57.768 56.100 -0.012 0.000 0.960 158 R CB -0.449 29.841 30.300 -0.017 0.000 0.856 158 R HN 0.095 nan 8.270 nan 0.000 0.436 159 A N 0.880 123.688 122.820 -0.019 0.000 1.933 159 A HA -0.166 4.154 4.320 0.000 0.000 0.218 159 A C 1.727 179.299 177.584 -0.020 0.000 1.175 159 A CA 1.655 53.676 52.037 -0.026 0.000 0.628 159 A CB -0.674 18.308 19.000 -0.029 0.000 0.814 159 A HN 0.499 nan 8.150 nan 0.000 0.444 160 N N -0.114 118.581 118.700 -0.008 0.000 2.061 160 N HA -0.203 4.538 4.740 0.000 0.000 0.193 160 N C 1.840 177.346 175.510 -0.006 0.000 1.030 160 N CA 1.650 54.700 53.050 -0.001 0.000 0.856 160 N CB -0.523 37.975 38.487 0.018 0.000 1.023 160 N HN 0.645 nan 8.380 nan 0.000 0.424 161 R N 1.046 121.540 120.500 -0.009 0.000 2.066 161 R HA 0.015 4.356 4.340 0.000 0.000 0.232 161 R C 2.217 178.505 176.300 -0.021 0.000 1.131 161 R CA 0.749 56.842 56.100 -0.013 0.000 0.955 161 R CB -0.265 30.027 30.300 -0.013 0.000 0.851 161 R HN 0.175 nan 8.270 nan 0.000 0.432 162 L N 0.903 122.108 121.223 -0.029 0.000 2.042 162 L HA -0.220 4.120 4.340 0.000 0.000 0.210 162 L C 2.566 179.418 176.870 -0.029 0.000 1.076 162 L CA 0.834 55.651 54.840 -0.039 0.000 0.749 162 L CB -0.585 41.441 42.059 -0.054 0.000 0.893 162 L HN 0.264 nan 8.230 nan 0.000 0.432 163 L N -0.167 121.043 121.223 -0.022 0.000 2.072 163 L HA -0.134 4.206 4.340 0.000 0.000 0.205 163 L C 2.474 179.340 176.870 -0.006 0.000 1.079 163 L CA 1.717 56.549 54.840 -0.012 0.000 0.752 163 L CB -0.440 41.612 42.059 -0.011 0.000 0.906 163 L HN 0.056 nan 8.230 nan 0.000 0.436 164 K N -0.523 119.871 120.400 -0.010 0.000 2.057 164 K HA -0.137 4.183 4.320 0.000 0.000 0.206 164 K C 1.770 178.366 176.600 -0.006 0.000 1.050 164 K CA 1.356 57.637 56.287 -0.010 0.000 0.935 164 K CB -0.204 32.287 32.500 -0.016 0.000 0.715 164 K HN 0.314 nan 8.250 nan 0.000 0.439 165 D N 0.929 121.323 120.400 -0.009 0.000 2.092 165 D HA -0.160 4.480 4.640 0.000 0.000 0.193 165 D C 1.852 178.154 176.300 0.003 0.000 0.994 165 D CA 1.138 55.134 54.000 -0.006 0.000 0.828 165 D CB -0.002 40.788 40.800 -0.015 0.000 0.963 165 D HN -0.057 nan 8.370 nan 0.000 0.450 166 K N 0.427 120.829 120.400 0.004 0.000 2.063 166 K HA -0.090 4.230 4.320 0.000 0.000 0.208 166 K C 2.361 178.980 176.600 0.032 0.000 1.048 166 K CA 0.488 56.787 56.287 0.019 0.000 0.928 166 K CB -0.597 31.915 32.500 0.021 0.000 0.713 166 K HN 0.268 nan 8.250 nan 0.000 0.442 167 I N 0.358 120.943 120.570 0.026 0.000 2.226 167 I HA -0.290 3.880 4.170 0.000 0.000 0.245 167 I C 2.755 178.897 176.117 0.042 0.000 1.100 167 I CA 1.093 62.413 61.300 0.034 0.000 1.374 167 I CB -0.192 37.819 38.000 0.017 0.000 1.057 167 I HN 0.183 nan 8.210 nan 0.000 0.413 168 R N 0.759 121.276 120.500 0.029 0.000 2.062 168 R HA -0.146 4.194 4.340 0.000 0.000 0.231 168 R C 2.334 178.657 176.300 0.039 0.000 1.136 168 R CA 1.758 57.877 56.100 0.032 0.000 0.948 168 R CB -0.339 29.970 30.300 0.016 0.000 0.845 168 R HN 0.121 nan 8.270 nan 0.000 0.430 169 V N 1.805 121.737 119.914 0.031 0.000 2.282 169 V HA -0.293 3.827 4.120 0.000 0.000 0.249 169 V C 2.450 178.567 176.094 0.039 0.000 1.057 169 V CA 1.953 64.271 62.300 0.030 0.000 1.032 169 V CB -0.437 31.403 31.823 0.028 0.000 0.645 169 V HN 0.361 nan 8.190 nan 0.000 0.447 170 L N -0.281 120.974 121.223 0.053 0.000 2.056 170 L HA -0.107 4.233 4.340 0.000 0.000 0.207 170 L C 2.744 179.665 176.870 0.085 0.000 1.078 170 L CA 1.452 56.331 54.840 0.065 0.000 0.749 170 L CB -0.864 41.244 42.059 0.080 0.000 0.901 170 L HN 0.357 nan 8.230 nan 0.000 0.433 171 A N 0.226 123.120 122.820 0.122 0.000 1.877 171 A HA -0.226 4.095 4.320 0.000 0.000 0.216 171 A C 2.162 179.829 177.584 0.138 0.000 1.186 171 A CA 1.748 53.925 52.037 0.233 0.000 0.620 171 A CB -0.469 18.657 19.000 0.210 0.000 0.822 171 A HN 0.451 nan 8.150 nan 0.000 0.443 172 E N -0.718 119.523 120.200 0.068 0.000 2.106 172 E HA -0.091 4.259 4.350 0.000 0.000 0.192 172 E C 2.099 178.669 176.600 -0.051 0.000 0.984 172 E CA 0.633 57.039 56.400 0.010 0.000 0.806 172 E CB -0.377 29.332 29.700 0.017 0.000 0.750 172 E HN 0.620 nan 8.360 nan 0.000 0.458 173 G N 1.600 110.377 108.800 -0.038 0.000 2.442 173 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 173 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 173 G C 1.043 175.863 174.900 -0.134 0.000 1.141 173 G CA 0.950 46.015 45.100 -0.059 0.000 0.763 173 G HN 0.143 nan 8.290 nan 0.000 0.554 174 D N 0.302 120.571 120.400 -0.219 0.000 2.349 174 D HA 0.199 4.839 4.640 0.000 0.000 0.224 174 D C 1.851 177.706 176.300 -0.741 0.000 1.029 174 D CA 0.811 54.533 54.000 -0.463 0.000 0.879 174 D CB -0.118 40.346 40.800 -0.559 0.000 0.906 174 D HN 0.397 nan 8.370 nan 0.000 0.528 175 G N 0.905 109.435 108.800 -0.451 0.000 2.149 175 G HA2 -0.265 3.696 3.960 0.000 0.000 0.235 175 G HA3 -0.265 3.696 3.960 0.000 0.000 0.235 175 G C -0.220 174.526 174.900 -0.256 0.000 1.018 175 G CA -0.504 44.396 45.100 -0.334 0.000 0.728 175 G HN 0.203 nan 8.290 nan 0.000 0.508 176 F N 0.194 120.143 119.950 -0.003 0.000 2.311 176 F HA 0.608 5.135 4.527 0.000 0.000 0.371 176 F C 1.358 177.154 175.800 -0.007 0.000 1.083 176 F CA -1.592 56.405 58.000 -0.005 0.000 1.113 176 F CB 1.167 40.163 39.000 -0.005 0.000 1.349 176 F HN -0.076 nan 8.300 nan 0.000 0.470 177 M N 0.971 120.666 119.600 0.157 0.000 2.200 177 M HA -0.027 4.453 4.480 0.000 0.000 0.265 177 M C 1.413 177.754 176.300 0.067 0.000 1.066 177 M CA 1.488 56.838 55.300 0.083 0.000 1.127 177 M CB -0.325 32.306 32.600 0.050 0.000 1.379 177 M HN 0.340 nan 8.290 nan 0.000 0.420 178 K N -0.465 119.975 120.400 0.066 0.000 3.169 178 K HA 0.290 4.610 4.320 0.000 0.000 0.251 178 K C 0.471 177.075 176.600 0.007 0.000 0.992 178 K CA -0.711 55.592 56.287 0.026 0.000 1.643 178 K CB -0.398 32.110 32.500 0.012 0.000 2.979 178 K HN 0.012 nan 8.250 nan 0.000 0.905 179 R N 1.115 121.597 120.500 -0.030 0.000 2.698 179 R HA 0.051 4.391 4.340 0.000 0.000 0.266 179 R C -0.171 176.036 176.300 -0.154 0.000 1.026 179 R CA 0.177 56.230 56.100 -0.077 0.000 1.102 179 R CB -0.036 30.217 30.300 -0.078 0.000 0.978 179 R HN 0.314 nan 8.270 nan 0.000 0.436 180 I N 6.591 127.028 120.570 -0.221 0.000 2.365 180 I HA 0.208 4.378 4.170 0.000 0.000 0.291 180 I C -1.879 173.980 176.117 -0.429 0.000 1.004 180 I CA -2.453 58.574 61.300 -0.456 0.000 1.311 180 I CB 1.614 39.434 38.000 -0.300 0.000 1.401 180 I HN 0.462 nan 8.210 nan 0.000 0.491 181 P HA -0.028 nan 4.420 nan 0.000 0.260 181 P C 0.738 177.903 177.300 -0.226 0.000 1.172 181 P CA 0.339 63.238 63.100 -0.335 0.000 0.760 181 P CB 0.407 31.910 31.700 -0.328 0.000 0.773 182 T N 1.533 116.003 114.554 -0.141 0.000 2.649 182 T HA -0.235 4.116 4.350 0.000 0.000 0.268 182 T C 1.693 176.346 174.700 -0.079 0.000 1.036 182 T CA 2.408 64.450 62.100 -0.096 0.000 1.157 182 T CB -0.780 68.049 68.868 -0.065 0.000 0.861 182 T HN 0.592 nan 8.240 nan 0.000 0.445 183 S N 0.590 116.249 115.700 -0.068 0.000 2.547 183 S HA 0.020 4.490 4.470 0.000 0.000 0.235 183 S C 1.643 176.221 174.600 -0.036 0.000 0.980 183 S CA 0.459 58.635 58.200 -0.041 0.000 0.941 183 S CB -0.114 63.071 63.200 -0.024 0.000 0.763 183 S HN 0.262 nan 8.310 nan 0.000 0.532 184 K N 1.158 121.517 120.400 -0.068 0.000 2.352 184 K HA 0.269 4.589 4.320 0.000 0.000 0.194 184 K C 2.026 178.603 176.600 -0.038 0.000 1.038 184 K CA 0.329 56.592 56.287 -0.039 0.000 1.023 184 K CB -0.314 32.138 32.500 -0.080 0.000 0.840 184 K HN 0.534 nan 8.250 nan 0.000 0.519 185 Q N -0.020 119.741 119.800 -0.066 0.000 2.084 185 Q HA -0.081 4.260 4.340 0.000 0.000 0.202 185 Q C 2.038 178.025 176.000 -0.021 0.000 0.978 185 Q CA 1.668 57.439 55.803 -0.053 0.000 0.844 185 Q CB -0.250 28.448 28.738 -0.067 0.000 0.898 185 Q HN 0.384 nan 8.270 nan 0.000 0.426 186 G N 0.959 109.749 108.800 -0.017 0.000 2.421 186 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 186 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 186 G C 1.127 176.032 174.900 0.010 0.000 1.171 186 G CA 0.630 45.726 45.100 -0.006 0.000 0.775 186 G HN 0.292 nan 8.290 nan 0.000 0.543 187 E N -0.356 119.852 120.200 0.014 0.000 2.150 187 E HA -0.013 4.337 4.350 0.000 0.000 0.193 187 E C 2.426 179.051 176.600 0.041 0.000 0.985 187 E CA 0.355 56.770 56.400 0.024 0.000 0.814 187 E CB -0.091 29.624 29.700 0.024 0.000 0.752 187 E HN 0.405 nan 8.360 nan 0.000 0.466 188 L N 0.646 121.897 121.223 0.046 0.000 2.072 188 L HA -0.143 4.197 4.340 0.000 0.000 0.205 188 L C 2.320 179.225 176.870 0.058 0.000 1.079 188 L CA 0.553 55.431 54.840 0.064 0.000 0.752 188 L CB -0.015 42.087 42.059 0.072 0.000 0.906 188 L HN 0.154 nan 8.230 nan 0.000 0.436 189 L N -0.141 121.105 121.223 0.038 0.000 2.093 189 L HA -0.093 4.247 4.340 0.000 0.000 0.208 189 L C 2.517 179.420 176.870 0.056 0.000 1.085 189 L CA 1.983 56.845 54.840 0.037 0.000 0.755 189 L CB -0.753 41.317 42.059 0.018 0.000 0.904 189 L HN 0.232 nan 8.230 nan 0.000 0.435 190 A N -0.908 121.946 122.820 0.056 0.000 1.969 190 A HA -0.222 4.098 4.320 0.000 0.000 0.218 190 A C 2.449 180.108 177.584 0.125 0.000 1.169 190 A CA 1.773 53.856 52.037 0.077 0.000 0.635 190 A CB -0.542 18.490 19.000 0.052 0.000 0.810 190 A HN 0.469 nan 8.150 nan 0.000 0.445 191 K N -0.377 120.092 120.400 0.116 0.000 2.103 191 K HA 0.024 4.345 4.320 0.000 0.000 0.204 191 K C 2.127 178.845 176.600 0.197 0.000 1.052 191 K CA 0.945 57.335 56.287 0.172 0.000 0.945 191 K CB -0.240 32.334 32.500 0.124 0.000 0.722 191 K HN 0.366 nan 8.250 nan 0.000 0.443 192 A N 1.440 124.336 122.820 0.126 0.000 1.930 192 A HA -0.175 4.145 4.320 0.000 0.000 0.217 192 A C 2.100 179.735 177.584 0.085 0.000 1.175 192 A CA 1.440 53.535 52.037 0.095 0.000 0.627 192 A CB -0.422 18.614 19.000 0.061 0.000 0.815 192 A HN 0.434 nan 8.150 nan 0.000 0.443 193 M N -1.908 117.749 119.600 0.095 0.000 2.067 193 M HA -0.152 4.328 4.480 0.000 0.000 0.260 193 M C 2.158 178.520 176.300 0.103 0.000 1.069 193 M CA 2.293 57.639 55.300 0.076 0.000 1.117 193 M CB -0.400 32.249 32.600 0.083 0.000 1.334 193 M HN 0.534 nan 8.290 nan 0.000 0.407 194 Y N 1.086 121.452 120.300 0.110 0.000 2.069 194 Y HA -0.355 4.196 4.550 0.000 0.000 0.278 194 Y C 2.214 178.210 175.900 0.159 0.000 1.175 194 Y CA 2.306 60.535 58.100 0.215 0.000 1.134 194 Y CB -1.076 37.488 38.460 0.174 0.000 0.965 194 Y HN 0.354 nan 8.280 nan 0.000 0.498 195 A N 0.270 123.043 122.820 -0.078 0.000 1.892 195 A HA -0.213 4.107 4.320 0.000 0.000 0.218 195 A C 2.303 179.863 177.584 -0.040 0.000 1.188 195 A CA 2.178 54.158 52.037 -0.095 0.000 0.631 195 A CB -1.301 17.752 19.000 0.088 0.000 0.822 195 A HN 0.571 nan 8.150 nan 0.000 0.447 196 L N -0.672 120.525 121.223 -0.044 0.000 2.465 196 L HA -0.061 4.279 4.340 0.000 0.000 0.224 196 L C 2.028 178.827 176.870 -0.119 0.000 1.145 196 L CA 0.468 55.267 54.840 -0.068 0.000 0.834 196 L CB -0.244 41.777 42.059 -0.063 0.000 0.944 196 L HN 0.384 nan 8.230 nan 0.000 0.451 197 N N -1.741 116.833 118.700 -0.209 0.000 2.638 197 N HA 0.046 4.787 4.740 0.000 0.000 0.220 197 N C 0.733 175.977 175.510 -0.444 0.000 1.031 197 N CA 0.570 53.401 53.050 -0.365 0.000 1.062 197 N CB 0.196 38.352 38.487 -0.552 0.000 1.406 197 N HN 0.177 nan 8.380 nan 0.000 0.495 198 H N 0.389 119.337 119.070 -0.205 0.000 2.768 198 H HA 0.103 4.659 4.556 0.000 0.000 0.219 198 H C -0.183 174.910 175.328 -0.391 0.000 1.898 198 H CA -0.275 55.608 56.048 -0.275 0.000 1.313 198 H CB -0.997 28.605 29.762 -0.268 0.000 1.701 198 H HN 0.149 nan 8.280 nan 0.000 0.534 199 F N 0.000 119.799 119.950 -0.251 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.892 58.000 -0.179 0.000 1.383 199 F CB 0.000 38.919 39.000 -0.136 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574