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 1c0m_1_B DATA FIRST_RESID 54 DATA SEQUENCE GLGPLQIWQT DFTLEPRMAP RSWLAVTVDT ASSAIVVTQH GRVTSVAVQH DATA SEQUENCE HWATAIAVLG RPKAIKTDNG SCFTSKSTRE WLARWGIAHT TGIPGNSQGQ DATA SEQUENCE AMVERANRLL KDRIRVLAEG DGFMKRIPTS KQGELLAKAM YALNHKERGE DATA SEQUENCE NTKTPIQKHW RPTVLTEGPP VKIRIETGEW EKGWNVLVWG RGYAAVKNRD DATA SEQUENCE TDKVIWVPSR KVKPDI 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 3.964 3.960 0.006 0.000 0.244 54 G C 0.000 174.894 174.900 -0.010 0.000 0.946 54 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 55 L N 1.410 122.625 121.223 -0.014 0.000 2.517 55 L HA 0.435 4.779 4.340 0.006 0.000 0.294 55 L C 0.848 177.699 176.870 -0.031 0.000 1.264 55 L CA 1.916 56.744 54.840 -0.021 0.000 0.839 55 L CB 0.759 42.806 42.059 -0.021 0.000 1.098 55 L HN 1.560 nan 8.230 nan 0.000 0.525 56 G N 2.700 111.472 108.800 -0.047 0.000 3.435 56 G HA2 -0.033 3.931 3.960 0.006 0.000 0.683 56 G HA3 -0.033 3.931 3.960 0.006 0.000 0.683 56 G C -2.999 171.846 174.900 -0.092 0.000 1.189 56 G CA -0.672 44.386 45.100 -0.070 0.000 1.069 56 G HN 0.572 nan 8.290 nan 0.000 0.508 57 P HA 0.541 nan 4.420 nan 0.000 0.274 57 P C 1.289 178.475 177.300 -0.191 0.000 1.237 57 P CA -0.308 62.645 63.100 -0.244 0.000 0.793 57 P CB 0.480 31.804 31.700 -0.627 0.000 0.977 58 L N -2.243 118.943 121.223 -0.062 0.000 4.496 58 L HA -0.296 4.048 4.340 0.006 0.000 0.419 58 L C 1.375 178.136 176.870 -0.182 0.000 1.139 58 L CA 0.444 55.222 54.840 -0.103 0.000 0.975 58 L CB -1.310 40.650 42.059 -0.166 0.000 2.099 58 L HN 0.511 nan 8.230 nan 0.000 0.818 59 Q N 0.068 119.811 119.800 -0.095 0.000 2.159 59 Q HA 0.349 4.693 4.340 0.006 0.000 0.194 59 Q C 0.818 176.762 176.000 -0.094 0.000 0.968 59 Q CA 1.154 56.899 55.803 -0.096 0.000 0.837 59 Q CB 0.664 29.370 28.738 -0.052 0.000 0.920 59 Q HN 0.603 nan 8.270 nan 0.000 0.485 60 I N 0.214 120.789 120.570 0.008 0.000 2.533 60 I HA 0.257 4.431 4.170 0.006 0.000 0.290 60 I C -1.284 175.009 176.117 0.294 0.000 1.056 60 I CA -0.751 60.585 61.300 0.061 0.000 1.057 60 I CB 1.932 39.964 38.000 0.054 0.000 1.240 60 I HN 0.009 nan 8.210 nan 0.000 0.423 61 W N 3.875 125.153 121.300 -0.036 0.000 2.781 61 W HA 0.553 5.215 4.660 0.003 0.000 0.345 61 W C -0.536 175.988 176.519 0.009 0.000 1.085 61 W CA -0.807 56.530 57.345 -0.013 0.000 1.198 61 W CB 1.490 30.935 29.460 -0.026 0.000 1.423 61 W HN 0.306 nan 8.180 nan 0.000 0.532 62 Q N 1.331 121.255 119.800 0.206 0.000 2.333 62 Q HA 0.636 4.980 4.340 0.006 0.000 0.267 62 Q C -0.693 175.372 176.000 0.108 0.000 1.012 62 Q CA -0.453 55.421 55.803 0.118 0.000 0.824 62 Q CB 2.715 31.483 28.738 0.051 0.000 1.290 62 Q HN 0.223 nan 8.270 nan 0.000 0.449 63 T N 2.028 116.636 114.554 0.090 0.000 2.900 63 T HA 0.557 4.910 4.350 0.006 0.000 0.295 63 T C -1.163 173.470 174.700 -0.111 0.000 1.044 63 T CA -0.672 61.458 62.100 0.050 0.000 0.995 63 T CB 1.448 70.467 68.868 0.251 0.000 1.072 63 T HN 0.774 nan 8.240 nan 0.000 0.473 64 D N 0.564 120.897 120.400 -0.112 0.000 2.738 64 D HA 0.406 5.050 4.640 0.006 0.000 0.308 64 D C -1.703 174.524 176.300 -0.121 0.000 1.311 64 D CA -0.650 53.346 54.000 -0.006 0.000 0.799 64 D CB 0.354 41.179 40.800 0.041 0.000 1.332 64 D HN 0.358 nan 8.370 nan 0.000 0.441 65 F N -0.654 119.346 119.950 0.082 0.000 2.523 65 F HA 0.700 5.231 4.527 0.007 0.000 0.329 65 F C 0.590 176.507 175.800 0.195 0.000 1.061 65 F CA -0.315 57.741 58.000 0.093 0.000 0.967 65 F CB 2.557 41.563 39.000 0.010 0.000 1.218 65 F HN 0.376 nan 8.300 nan 0.000 0.480 66 T N 2.796 117.640 114.554 0.484 0.000 3.041 66 T HA 0.442 4.796 4.350 0.006 0.000 0.321 66 T C -1.866 172.970 174.700 0.226 0.000 1.184 66 T CA -0.562 61.739 62.100 0.335 0.000 1.050 66 T CB 0.909 69.865 68.868 0.147 0.000 1.159 66 T HN 0.479 nan 8.240 nan 0.000 0.469 67 L N 3.942 125.147 121.223 -0.030 0.000 2.331 67 L HA 0.757 5.101 4.340 0.006 0.000 0.278 67 L C -0.293 176.422 176.870 -0.259 0.000 1.106 67 L CA 0.185 54.733 54.840 -0.486 0.000 0.824 67 L CB 0.913 42.534 42.059 -0.730 0.000 1.142 67 L HN 0.690 nan 8.230 nan 0.000 0.443 68 E N 6.479 126.518 120.200 -0.268 0.000 2.580 68 E HA 0.412 4.765 4.350 0.006 0.000 0.248 68 E C -2.372 174.125 176.600 -0.172 0.000 1.018 68 E CA -2.252 54.054 56.400 -0.157 0.000 0.775 68 E CB 1.398 31.046 29.700 -0.086 0.000 1.378 68 E HN 0.346 nan 8.360 nan 0.000 0.401 69 P HA -0.140 nan 4.420 nan 0.000 0.216 69 P C 0.796 178.035 177.300 -0.101 0.000 1.150 69 P CA 1.095 64.111 63.100 -0.141 0.000 0.843 69 P CB 0.245 31.877 31.700 -0.113 0.000 0.787 70 R N -1.328 119.126 120.500 -0.077 0.000 2.249 70 R HA -0.021 4.323 4.340 0.006 0.000 0.230 70 R C 1.531 177.788 176.300 -0.072 0.000 1.121 70 R CA 0.925 56.990 56.100 -0.057 0.000 0.997 70 R CB -0.390 29.892 30.300 -0.031 0.000 0.867 70 R HN 0.252 nan 8.270 nan 0.000 0.465 71 M N -0.190 119.361 119.600 -0.082 0.000 2.383 71 M HA 0.203 4.687 4.480 0.006 0.000 0.247 71 M C 0.315 176.565 176.300 -0.082 0.000 1.117 71 M CA -0.206 55.046 55.300 -0.079 0.000 0.995 71 M CB 0.309 32.869 32.600 -0.066 0.000 1.480 71 M HN -0.061 nan 8.290 nan 0.000 0.485 72 A N 1.887 124.651 122.820 -0.092 0.000 2.555 72 A HA 0.143 4.467 4.320 0.006 0.000 0.233 72 A C -1.408 176.137 177.584 -0.064 0.000 1.060 72 A CA -0.595 51.392 52.037 -0.083 0.000 0.759 72 A CB -0.381 18.568 19.000 -0.086 0.000 0.995 72 A HN 0.174 nan 8.150 nan 0.000 0.506 73 P HA -0.093 nan 4.420 nan 0.000 0.215 73 P C 0.236 177.527 177.300 -0.016 0.000 1.157 73 P CA 1.014 64.097 63.100 -0.029 0.000 0.863 73 P CB 0.056 31.748 31.700 -0.012 0.000 0.787 74 R N 0.558 121.053 120.500 -0.008 0.000 4.113 74 R HA 0.111 4.455 4.340 0.006 0.000 0.179 74 R C 0.913 177.210 176.300 -0.005 0.000 1.781 74 R CA 0.282 56.396 56.100 0.023 0.000 1.402 74 R CB -0.857 29.446 30.300 0.004 0.000 1.375 74 R HN 0.281 nan 8.270 nan 0.000 0.786 75 S N -1.050 114.614 115.700 -0.060 0.000 2.593 75 S HA -0.002 4.472 4.470 0.006 0.000 0.217 75 S C 0.160 174.627 174.600 -0.221 0.000 0.966 75 S CA -0.541 57.554 58.200 -0.176 0.000 0.914 75 S CB 0.084 63.110 63.200 -0.290 0.000 0.776 75 S HN 0.465 nan 8.310 nan 0.000 0.523 76 W N 2.289 123.630 121.300 0.068 0.000 2.357 76 W HA 0.536 5.198 4.660 0.004 0.000 0.317 76 W C -0.568 176.107 176.519 0.260 0.000 1.101 76 W CA -1.004 56.431 57.345 0.150 0.000 1.380 76 W CB 0.619 30.139 29.460 0.100 0.000 1.266 76 W HN 0.091 nan 8.180 nan 0.000 0.419 77 L N 4.467 125.949 121.223 0.431 0.000 2.275 77 L HA 0.593 4.937 4.340 0.006 0.000 0.288 77 L C 0.601 177.523 176.870 0.087 0.000 1.046 77 L CA -0.958 54.023 54.840 0.235 0.000 0.805 77 L CB 0.788 42.897 42.059 0.083 0.000 1.193 77 L HN 0.386 nan 8.230 nan 0.000 0.426 78 A N 4.375 127.091 122.820 -0.173 0.000 2.320 78 A HA 0.643 4.967 4.320 0.006 0.000 0.287 78 A C -0.307 176.794 177.584 -0.804 0.000 1.181 78 A CA -0.343 51.106 52.037 -0.981 0.000 0.831 78 A CB 0.669 18.910 19.000 -1.265 0.000 1.102 78 A HN 0.463 nan 8.150 nan 0.000 0.513 79 V N 2.545 122.084 119.914 -0.625 0.000 2.588 79 V HA 0.643 4.767 4.120 0.006 0.000 0.304 79 V C 0.052 176.101 176.094 -0.074 0.000 1.042 79 V CA -0.360 61.800 62.300 -0.234 0.000 0.877 79 V CB 1.965 33.719 31.823 -0.115 0.000 0.996 79 V HN 0.933 nan 8.190 nan 0.000 0.425 80 T N 3.483 118.076 114.554 0.065 0.000 2.886 80 T HA 0.645 4.999 4.350 0.006 0.000 0.292 80 T C -1.198 173.380 174.700 -0.203 0.000 1.012 80 T CA -0.438 61.662 62.100 0.001 0.000 0.982 80 T CB 1.968 70.856 68.868 0.033 0.000 1.018 80 T HN 0.593 nan 8.240 nan 0.000 0.451 81 V N 2.928 122.703 119.914 -0.232 0.000 2.686 81 V HA 0.462 4.586 4.120 0.006 0.000 0.306 81 V C -1.105 174.808 176.094 -0.301 0.000 1.065 81 V CA -0.873 61.275 62.300 -0.254 0.000 0.894 81 V CB 1.910 33.661 31.823 -0.119 0.000 1.004 81 V HN 0.939 nan 8.190 nan 0.000 0.424 82 D N 4.284 124.481 120.400 -0.339 0.000 2.339 82 D HA 0.066 4.709 4.640 0.006 0.000 0.256 82 D C 1.384 177.694 176.300 0.017 0.000 1.214 82 D CA 0.508 54.439 54.000 -0.115 0.000 0.877 82 D CB 1.957 42.777 40.800 0.033 0.000 1.111 82 D HN 0.877 nan 8.370 nan 0.000 0.478 83 T N 1.412 116.018 114.554 0.087 0.000 2.996 83 T HA -0.074 4.279 4.350 0.006 0.000 0.271 83 T C 1.411 176.132 174.700 0.034 0.000 1.126 83 T CA 0.981 63.111 62.100 0.051 0.000 1.103 83 T CB 0.154 69.059 68.868 0.062 0.000 0.870 83 T HN 0.345 nan 8.240 nan 0.000 0.528 84 A N 1.649 124.495 122.820 0.043 0.000 1.963 84 A HA 0.299 4.623 4.320 0.006 0.000 0.207 84 A C 2.519 180.103 177.584 0.000 0.000 1.243 84 A CA 0.814 52.858 52.037 0.012 0.000 0.728 84 A CB -0.333 18.665 19.000 -0.004 0.000 0.895 84 A HN 0.615 nan 8.150 nan 0.000 0.467 85 S N -0.603 115.109 115.700 0.020 0.000 2.486 85 S HA 0.080 4.554 4.470 0.006 0.000 0.220 85 S C 1.084 175.676 174.600 -0.014 0.000 1.011 85 S CA 1.209 59.418 58.200 0.015 0.000 0.921 85 S CB -0.237 63.029 63.200 0.110 0.000 0.785 85 S HN 1.780 nan 8.310 nan 0.000 0.517 86 S N -0.209 115.475 115.700 -0.026 0.000 3.228 86 S HA -0.172 4.302 4.470 0.006 0.000 0.282 86 S C 0.347 174.886 174.600 -0.101 0.000 1.286 86 S CA 0.256 58.422 58.200 -0.057 0.000 1.066 86 S CB -2.758 60.416 63.200 -0.043 0.000 1.277 86 S HN 1.727 nan 8.310 nan 0.000 0.661 87 A N 1.247 123.983 122.820 -0.141 0.000 2.462 87 A HA 0.685 5.009 4.320 0.006 0.000 0.243 87 A C 0.296 177.734 177.584 -0.243 0.000 1.076 87 A CA 0.347 52.250 52.037 -0.223 0.000 0.773 87 A CB 0.253 19.015 19.000 -0.396 0.000 1.010 87 A HN 1.397 nan 8.150 nan 0.000 0.493 88 I N 2.638 123.093 120.570 -0.192 0.000 2.545 88 I HA 0.610 4.784 4.170 0.006 0.000 0.292 88 I C -1.345 174.694 176.117 -0.131 0.000 1.040 88 I CA -0.751 60.449 61.300 -0.167 0.000 1.068 88 I CB 1.900 39.841 38.000 -0.098 0.000 1.251 88 I HN 0.360 nan 8.210 nan 0.000 0.424 89 V N 7.584 127.421 119.914 -0.130 0.000 2.540 89 V HA 0.560 4.684 4.120 0.006 0.000 0.302 89 V C -0.639 175.513 176.094 0.095 0.000 1.035 89 V CA -0.587 61.681 62.300 -0.054 0.000 0.873 89 V CB 1.965 33.696 31.823 -0.155 0.000 0.992 89 V HN 0.531 nan 8.190 nan 0.000 0.428 90 V N 4.816 124.794 119.914 0.107 0.000 2.841 90 V HA 0.920 5.044 4.120 0.006 0.000 0.310 90 V C -0.417 175.755 176.094 0.129 0.000 1.090 90 V CA 0.064 62.441 62.300 0.129 0.000 0.930 90 V CB 2.739 34.586 31.823 0.039 0.000 1.014 90 V HN 1.084 nan 8.190 nan 0.000 0.425 91 T N 3.189 117.828 114.554 0.141 0.000 2.909 91 T HA 0.667 5.021 4.350 0.006 0.000 0.299 91 T C -0.925 173.649 174.700 -0.209 0.000 1.073 91 T CA -0.852 61.266 62.100 0.031 0.000 0.999 91 T CB 1.824 70.812 68.868 0.199 0.000 1.098 91 T HN 0.936 nan 8.240 nan 0.000 0.477 92 Q N 1.620 121.202 119.800 -0.363 0.000 2.235 92 Q HA 0.648 4.992 4.340 0.006 0.000 0.256 92 Q C -0.908 174.700 176.000 -0.653 0.000 0.951 92 Q CA -1.051 54.554 55.803 -0.330 0.000 0.890 92 Q CB 1.429 30.092 28.738 -0.125 0.000 1.279 92 Q HN 0.761 nan 8.270 nan 0.000 0.444 93 H N 0.510 119.686 119.070 0.177 0.000 2.980 93 H HA 0.242 4.802 4.556 0.007 0.000 0.367 93 H C 0.445 175.886 175.328 0.189 0.000 1.206 93 H CA -0.544 55.610 56.048 0.176 0.000 1.126 93 H CB 2.123 32.008 29.762 0.204 0.000 1.838 93 H HN 0.925 nan 8.280 nan 0.000 0.552 94 G N 0.938 109.882 108.800 0.240 0.000 2.394 94 G HA2 -0.076 3.888 3.960 0.006 0.000 0.215 94 G HA3 -0.076 3.888 3.960 0.006 0.000 0.215 94 G C 0.476 175.524 174.900 0.247 0.000 1.165 94 G CA 0.268 45.481 45.100 0.189 0.000 0.784 94 G HN 0.540 nan 8.290 nan 0.000 0.535 95 R N -0.587 119.987 120.500 0.123 0.000 2.698 95 R HA 0.478 4.822 4.340 0.006 0.000 0.275 95 R C -1.729 174.333 176.300 -0.397 0.000 1.001 95 R CA -0.768 55.276 56.100 -0.092 0.000 0.896 95 R CB 1.502 31.736 30.300 -0.109 0.000 1.218 95 R HN -0.125 nan 8.270 nan 0.000 0.462 96 V N 2.695 122.079 119.914 -0.885 0.000 2.403 96 V HA 0.187 4.311 4.120 0.006 0.000 0.265 96 V C 0.696 176.277 176.094 -0.854 0.000 1.034 96 V CA 0.424 61.930 62.300 -1.324 0.000 1.036 96 V CB -0.043 30.699 31.823 -1.802 0.000 1.032 96 V HN 1.023 nan 8.190 nan 0.000 0.478 97 T N 0.970 115.122 114.554 -0.670 0.000 2.669 97 T HA 0.374 4.728 4.350 0.006 0.000 0.283 97 T C 0.927 175.347 174.700 -0.467 0.000 1.019 97 T CA 0.043 61.857 62.100 -0.477 0.000 1.039 97 T CB 1.692 70.362 68.868 -0.330 0.000 1.374 97 T HN 0.214 nan 8.240 nan 0.000 0.523 98 S N 0.212 115.691 115.700 -0.368 0.000 2.362 98 S HA -0.028 4.446 4.470 0.006 0.000 0.221 98 S C 2.360 176.726 174.600 -0.391 0.000 1.032 98 S CA 1.206 59.195 58.200 -0.352 0.000 0.973 98 S CB -0.739 62.333 63.200 -0.214 0.000 0.849 98 S HN 0.785 nan 8.310 nan 0.000 0.465 99 V N 1.276 120.974 119.914 -0.360 0.000 2.490 99 V HA -0.093 4.031 4.120 0.006 0.000 0.250 99 V C 2.389 177.994 176.094 -0.816 0.000 1.061 99 V CA 1.424 63.429 62.300 -0.492 0.000 1.064 99 V CB -1.674 29.927 31.823 -0.370 0.000 0.670 99 V HN 0.408 nan 8.190 nan 0.000 0.461 100 A N 1.689 124.142 122.820 -0.611 0.000 1.883 100 A HA -0.129 4.195 4.320 0.006 0.000 0.217 100 A C 2.475 179.704 177.584 -0.592 0.000 1.186 100 A CA 2.856 54.537 52.037 -0.595 0.000 0.624 100 A CB -1.050 17.654 19.000 -0.494 0.000 0.822 100 A HN 1.129 nan 8.150 nan 0.000 0.444 101 V N -2.277 117.295 119.914 -0.570 0.000 2.515 101 V HA -0.275 3.849 4.120 0.006 0.000 0.250 101 V C 2.082 177.713 176.094 -0.771 0.000 1.058 101 V CA 2.234 64.079 62.300 -0.759 0.000 1.064 101 V CB -1.182 30.075 31.823 -0.944 0.000 0.675 101 V HN 0.616 nan 8.190 nan 0.000 0.461 102 Q N -0.184 119.203 119.800 -0.689 0.000 2.079 102 Q HA -0.140 4.204 4.340 0.006 0.000 0.200 102 Q C 2.243 178.157 176.000 -0.145 0.000 0.974 102 Q CA 2.148 57.470 55.803 -0.802 0.000 0.840 102 Q CB -0.367 27.907 28.738 -0.773 0.000 0.898 102 Q HN 0.826 nan 8.270 nan 0.000 0.430 103 H N -1.249 117.775 119.070 -0.076 0.000 2.321 103 H HA -0.166 4.397 4.556 0.011 0.000 0.300 103 H C 2.170 177.587 175.328 0.148 0.000 1.087 103 H CA 1.203 57.319 56.048 0.113 0.000 1.319 103 H CB -0.034 29.817 29.762 0.148 0.000 1.379 103 H HN 0.352 nan 8.280 nan 0.000 0.501 104 H N 0.108 119.234 119.070 0.094 0.000 2.290 104 H HA -0.204 4.356 4.556 0.007 0.000 0.298 104 H C 1.889 177.300 175.328 0.138 0.000 1.087 104 H CA 1.874 57.954 56.048 0.053 0.000 1.291 104 H CB -0.315 29.329 29.762 -0.198 0.000 1.369 104 H HN 0.346 nan 8.280 nan 0.000 0.492 105 W N 0.752 121.982 121.300 -0.117 0.000 2.363 105 W HA -0.009 4.653 4.660 0.003 0.000 0.296 105 W C 2.814 179.378 176.519 0.075 0.000 1.212 105 W CA 1.441 58.739 57.345 -0.078 0.000 1.260 105 W CB -1.221 28.180 29.460 -0.099 0.000 1.131 105 W HN 0.448 nan 8.180 nan 0.000 0.530 106 A N 0.147 123.235 122.820 0.446 0.000 1.883 106 A HA -0.216 4.108 4.320 0.006 0.000 0.217 106 A C 2.053 179.783 177.584 0.243 0.000 1.186 106 A CA 2.757 55.056 52.037 0.438 0.000 0.624 106 A CB -1.166 18.159 19.000 0.542 0.000 0.822 106 A HN 0.225 nan 8.150 nan 0.000 0.444 107 T N 0.346 115.012 114.554 0.187 0.000 2.643 107 T HA -0.028 4.326 4.350 0.006 0.000 0.264 107 T C 2.277 177.020 174.700 0.073 0.000 1.045 107 T CA 1.823 63.993 62.100 0.116 0.000 1.155 107 T CB -0.649 68.275 68.868 0.093 0.000 0.863 107 T HN 0.631 nan 8.240 nan 0.000 0.420 108 A N 1.064 123.874 122.820 -0.017 0.000 1.986 108 A HA -0.106 4.218 4.320 0.006 0.000 0.220 108 A C 2.293 179.992 177.584 0.192 0.000 1.171 108 A CA 1.428 53.446 52.037 -0.032 0.000 0.640 108 A CB -0.928 17.954 19.000 -0.196 0.000 0.811 108 A HN 0.574 nan 8.150 nan 0.000 0.451 109 I N -0.636 120.064 120.570 0.216 0.000 2.286 109 I HA -0.222 3.952 4.170 0.006 0.000 0.245 109 I C 2.912 179.124 176.117 0.159 0.000 1.104 109 I CA 0.965 62.358 61.300 0.154 0.000 1.397 109 I CB -0.443 37.441 38.000 -0.194 0.000 1.072 109 I HN 0.353 nan 8.210 nan 0.000 0.417 110 A N 0.336 123.244 122.820 0.147 0.000 2.019 110 A HA -0.112 4.211 4.320 0.006 0.000 0.219 110 A C 2.365 180.052 177.584 0.171 0.000 1.164 110 A CA 1.527 53.658 52.037 0.156 0.000 0.644 110 A CB -0.601 18.484 19.000 0.141 0.000 0.805 110 A HN 0.280 nan 8.150 nan 0.000 0.449 111 V N -0.959 119.061 119.914 0.176 0.000 2.374 111 V HA -0.023 4.101 4.120 0.006 0.000 0.241 111 V C 2.229 178.528 176.094 0.342 0.000 1.034 111 V CA 1.556 63.973 62.300 0.195 0.000 1.037 111 V CB -0.345 31.545 31.823 0.111 0.000 0.682 111 V HN 0.531 nan 8.190 nan 0.000 0.463 112 L N -0.787 120.623 121.223 0.310 0.000 2.515 112 L HA 0.562 4.905 4.340 0.006 0.000 0.223 112 L C 1.005 178.188 176.870 0.522 0.000 1.079 112 L CA 0.756 55.816 54.840 0.366 0.000 0.857 112 L CB 0.214 42.332 42.059 0.098 0.000 1.050 112 L HN 0.537 nan 8.230 nan 0.000 0.476 113 G N 0.722 109.770 108.800 0.413 0.000 2.462 113 G HA2 -0.146 3.818 3.960 0.006 0.000 0.685 113 G HA3 -0.146 3.818 3.960 0.006 0.000 0.685 113 G C -0.970 173.966 174.900 0.060 0.000 1.295 113 G CA -0.852 44.407 45.100 0.265 0.000 0.941 113 G HN 0.087 nan 8.290 nan 0.000 0.554 114 R N 1.298 121.757 120.500 -0.068 0.000 2.298 114 R HA 0.490 4.834 4.340 0.006 0.000 0.310 114 R C -1.832 174.220 176.300 -0.413 0.000 1.068 114 R CA -1.071 54.862 56.100 -0.279 0.000 0.957 114 R CB 0.777 31.001 30.300 -0.128 0.000 1.003 114 R HN 0.478 nan 8.270 nan 0.000 0.454 115 P HA 0.134 nan 4.420 nan 0.000 0.282 115 P C -0.668 176.303 177.300 -0.548 0.000 1.259 115 P CA -0.522 62.017 63.100 -0.934 0.000 0.826 115 P CB 1.604 32.140 31.700 -1.940 0.000 1.064 116 K N 0.682 120.840 120.400 -0.404 0.000 2.067 116 K HA 0.145 4.469 4.320 0.006 0.000 0.203 116 K C 0.439 176.902 176.600 -0.229 0.000 1.048 116 K CA 0.813 56.953 56.287 -0.245 0.000 0.954 116 K CB 0.012 32.411 32.500 -0.168 0.000 0.737 116 K HN 0.643 nan 8.250 nan 0.000 0.444 117 A N 0.787 123.456 122.820 -0.252 0.000 2.515 117 A HA 0.634 4.958 4.320 0.006 0.000 0.298 117 A C -1.243 176.239 177.584 -0.171 0.000 1.059 117 A CA -0.783 51.150 52.037 -0.172 0.000 0.698 117 A CB 1.241 20.191 19.000 -0.084 0.000 1.289 117 A HN 0.173 nan 8.150 nan 0.000 0.404 118 I N 1.127 121.629 120.570 -0.112 0.000 2.545 118 I HA 0.393 4.567 4.170 0.006 0.000 0.292 118 I C -0.425 175.760 176.117 0.112 0.000 1.040 118 I CA -0.593 60.695 61.300 -0.021 0.000 1.068 118 I CB 2.480 40.340 38.000 -0.233 0.000 1.251 118 I HN 0.605 nan 8.210 nan 0.000 0.424 119 K N 3.797 124.278 120.400 0.135 0.000 2.207 119 K HA 0.729 5.053 4.320 0.006 0.000 0.255 119 K C -0.520 176.106 176.600 0.043 0.000 0.941 119 K CA -0.661 55.693 56.287 0.112 0.000 0.825 119 K CB 2.424 34.963 32.500 0.065 0.000 1.119 119 K HN 0.772 nan 8.250 nan 0.000 0.430 120 T N -1.736 112.811 114.554 -0.012 0.000 2.754 120 T HA 0.332 4.686 4.350 0.006 0.000 0.296 120 T C -0.750 173.865 174.700 -0.142 0.000 1.205 120 T CA -0.961 60.959 62.100 -0.300 0.000 1.009 120 T CB 1.162 69.438 68.868 -0.987 0.000 1.368 120 T HN 0.584 nan 8.240 nan 0.000 0.509 121 D N 0.095 120.410 120.400 -0.141 0.000 2.469 121 D HA 0.281 4.925 4.640 0.006 0.000 0.278 121 D C 0.538 176.926 176.300 0.148 0.000 1.231 121 D CA -0.643 53.381 54.000 0.040 0.000 1.075 121 D CB 0.055 40.905 40.800 0.083 0.000 1.121 121 D HN 0.661 nan 8.370 nan 0.000 0.571 122 N N -1.700 117.090 118.700 0.149 0.000 2.378 122 N HA 0.201 4.945 4.740 0.006 0.000 0.243 122 N C 0.364 175.980 175.510 0.177 0.000 1.137 122 N CA -0.632 52.516 53.050 0.164 0.000 0.862 122 N CB 0.191 38.731 38.487 0.089 0.000 1.116 122 N HN 0.488 nan 8.380 nan 0.000 0.499 123 G N -0.712 108.248 108.800 0.266 0.000 2.544 123 G HA2 0.162 4.126 3.960 0.006 0.000 0.242 123 G HA3 0.162 4.126 3.960 0.006 0.000 0.242 123 G C 0.699 175.622 174.900 0.038 0.000 1.247 123 G CA -0.514 44.658 45.100 0.120 0.000 0.840 123 G HN 0.220 nan 8.290 nan 0.000 0.578 124 S N 0.142 115.798 115.700 -0.072 0.000 2.380 124 S HA -0.300 4.173 4.470 0.006 0.000 0.229 124 S C 2.594 177.097 174.600 -0.163 0.000 1.043 124 S CA 1.897 60.039 58.200 -0.097 0.000 1.038 124 S CB -0.667 62.454 63.200 -0.132 0.000 0.872 124 S HN 0.956 nan 8.310 nan 0.000 0.456 125 C N 0.163 119.248 119.300 -0.357 0.000 2.419 125 C HA 0.084 4.548 4.460 0.006 0.000 0.283 125 C C 1.942 176.619 174.990 -0.521 0.000 1.373 125 C CA -0.088 58.611 59.018 -0.531 0.000 1.781 125 C CB -1.880 25.375 27.740 -0.807 0.000 1.886 125 C HN 0.412 nan 8.230 nan 0.000 0.520 126 F N 2.014 121.968 119.950 0.007 0.000 2.678 126 F HA 0.159 4.689 4.527 0.005 0.000 0.291 126 F C 2.473 178.425 175.800 0.253 0.000 1.123 126 F CA 1.231 59.299 58.000 0.114 0.000 1.395 126 F CB -0.661 38.451 39.000 0.188 0.000 1.121 126 F HN 0.336 nan 8.300 nan 0.000 0.592 127 T N -2.676 112.057 114.554 0.298 0.000 3.092 127 T HA 0.193 4.547 4.350 0.006 0.000 0.258 127 T C 0.800 175.584 174.700 0.140 0.000 1.031 127 T CA 0.087 62.329 62.100 0.237 0.000 0.925 127 T CB -0.739 68.229 68.868 0.166 0.000 1.036 127 T HN 0.078 nan 8.240 nan 0.000 0.544 128 S N 0.777 116.534 115.700 0.095 0.000 2.617 128 S HA 0.394 4.868 4.470 0.006 0.000 0.259 128 S C 1.324 175.978 174.600 0.091 0.000 1.301 128 S CA -0.820 57.412 58.200 0.054 0.000 0.984 128 S CB 1.117 64.314 63.200 -0.005 0.000 0.954 128 S HN -0.001 nan 8.310 nan 0.000 0.572 129 K N 0.642 121.085 120.400 0.071 0.000 2.031 129 K HA 0.023 4.347 4.320 0.006 0.000 0.205 129 K C 2.449 179.119 176.600 0.117 0.000 1.049 129 K CA 1.449 57.789 56.287 0.088 0.000 0.939 129 K CB -1.125 31.412 32.500 0.063 0.000 0.717 129 K HN 0.659 nan 8.250 nan 0.000 0.438 130 S N 0.066 115.829 115.700 0.104 0.000 2.359 130 S HA -0.158 4.316 4.470 0.006 0.000 0.224 130 S C 2.010 176.748 174.600 0.230 0.000 1.035 130 S CA 2.056 60.344 58.200 0.146 0.000 1.018 130 S CB -0.530 62.728 63.200 0.096 0.000 0.876 130 S HN 0.542 nan 8.310 nan 0.000 0.448 131 T N 1.237 115.898 114.554 0.179 0.000 2.684 131 T HA -0.128 4.226 4.350 0.006 0.000 0.267 131 T C 1.949 176.875 174.700 0.377 0.000 1.036 131 T CA 1.466 63.716 62.100 0.250 0.000 1.148 131 T CB -0.155 68.804 68.868 0.151 0.000 0.863 131 T HN 0.187 nan 8.240 nan 0.000 0.436 132 R N 0.710 121.392 120.500 0.303 0.000 2.081 132 R HA 0.039 4.383 4.340 0.006 0.000 0.235 132 R C 2.608 179.069 176.300 0.269 0.000 1.131 132 R CA 1.740 58.021 56.100 0.300 0.000 0.960 132 R CB -0.245 30.194 30.300 0.232 0.000 0.856 132 R HN 0.585 nan 8.270 nan 0.000 0.436 133 E N -1.415 118.930 120.200 0.240 0.000 2.106 133 E HA -0.216 4.138 4.350 0.006 0.000 0.192 133 E C 1.539 178.284 176.600 0.241 0.000 0.984 133 E CA 0.997 57.511 56.400 0.191 0.000 0.806 133 E CB -0.184 29.606 29.700 0.151 0.000 0.750 133 E HN 0.389 nan 8.360 nan 0.000 0.458 134 W N 1.441 122.834 121.300 0.155 0.000 2.333 134 W HA -0.223 4.438 4.660 0.002 0.000 0.316 134 W C 1.783 178.455 176.519 0.255 0.000 1.215 134 W CA 1.527 59.001 57.345 0.215 0.000 1.278 134 W CB -0.233 29.390 29.460 0.272 0.000 1.154 134 W HN -0.025 nan 8.180 nan 0.000 0.486 135 L N 0.287 121.894 121.223 0.640 0.000 2.046 135 L HA -0.200 4.144 4.340 0.006 0.000 0.208 135 L C 2.743 179.714 176.870 0.169 0.000 1.077 135 L CA 1.395 56.477 54.840 0.403 0.000 0.747 135 L CB -1.424 40.811 42.059 0.294 0.000 0.896 135 L HN 0.113 nan 8.230 nan 0.000 0.432 136 A N 0.263 123.171 122.820 0.146 0.000 1.883 136 A HA -0.231 4.093 4.320 0.006 0.000 0.217 136 A C 2.398 179.978 177.584 -0.007 0.000 1.186 136 A CA 1.701 53.777 52.037 0.066 0.000 0.624 136 A CB -0.528 18.513 19.000 0.068 0.000 0.822 136 A HN 0.345 nan 8.150 nan 0.000 0.444 137 R N -2.277 118.185 120.500 -0.063 0.000 2.096 137 R HA -0.179 4.165 4.340 0.006 0.000 0.235 137 R C 1.832 177.961 176.300 -0.286 0.000 1.127 137 R CA 1.519 57.498 56.100 -0.201 0.000 0.968 137 R CB -0.333 29.793 30.300 -0.291 0.000 0.861 137 R HN 0.768 nan 8.270 nan 0.000 0.440 138 W N 0.381 121.484 121.300 -0.327 0.000 3.047 138 W HA 0.093 4.754 4.660 0.001 0.000 0.250 138 W C 0.893 177.284 176.519 -0.213 0.000 1.314 138 W CA 0.600 57.741 57.345 -0.340 0.000 1.540 138 W CB 0.379 29.527 29.460 -0.520 0.000 1.127 138 W HN 0.307 nan 8.180 nan 0.000 0.679 139 G N 1.674 110.505 108.800 0.053 0.000 2.273 139 G HA2 -0.312 3.652 3.960 0.006 0.000 0.280 139 G HA3 -0.312 3.652 3.960 0.006 0.000 0.280 139 G C -0.289 174.611 174.900 -0.000 0.000 1.047 139 G CA -0.066 45.045 45.100 0.018 0.000 0.869 139 G HN 0.245 nan 8.290 nan 0.000 0.502 140 I N 0.459 121.026 120.570 -0.005 0.000 2.378 140 I HA 0.596 4.770 4.170 0.006 0.000 0.291 140 I C 0.846 176.933 176.117 -0.050 0.000 0.992 140 I CA -0.863 60.383 61.300 -0.090 0.000 1.154 140 I CB 1.833 39.712 38.000 -0.202 0.000 1.315 140 I HN 0.278 nan 8.210 nan 0.000 0.448 141 A N 4.901 127.686 122.820 -0.059 0.000 2.488 141 A HA 0.218 4.542 4.320 0.006 0.000 0.249 141 A C -0.557 177.051 177.584 0.040 0.000 1.083 141 A CA 0.324 52.356 52.037 -0.008 0.000 0.768 141 A CB -0.232 18.750 19.000 -0.029 0.000 1.017 141 A HN 0.762 nan 8.150 nan 0.000 0.496 142 H N 1.331 120.384 119.070 -0.030 0.000 2.589 142 H HA 0.630 5.190 4.556 0.008 0.000 0.335 142 H C -0.691 174.649 175.328 0.021 0.000 1.019 142 H CA -0.135 55.909 56.048 -0.007 0.000 1.213 142 H CB 1.124 30.915 29.762 0.049 0.000 1.472 142 H HN 0.480 nan 8.280 nan 0.000 0.508 143 T N 4.246 118.796 114.554 -0.006 0.000 2.885 143 T HA 0.527 4.881 4.350 0.006 0.000 0.285 143 T C -0.221 174.396 174.700 -0.137 0.000 1.019 143 T CA -0.414 61.596 62.100 -0.150 0.000 1.010 143 T CB 1.300 70.145 68.868 -0.038 0.000 1.022 143 T HN 0.810 nan 8.240 nan 0.000 0.466 144 T N -0.781 113.680 114.554 -0.155 0.000 2.910 144 T HA 0.941 5.294 4.350 0.006 0.000 0.287 144 T C -0.097 174.593 174.700 -0.015 0.000 1.050 144 T CA -0.619 61.456 62.100 -0.042 0.000 1.011 144 T CB 1.983 70.839 68.868 -0.021 0.000 1.195 144 T HN 0.933 nan 8.240 nan 0.000 0.540 145 G N -0.077 108.730 108.800 0.011 0.000 2.495 145 G HA2 0.489 4.453 3.960 0.006 0.000 0.294 145 G HA3 0.489 4.453 3.960 0.006 0.000 0.294 145 G C -1.494 173.422 174.900 0.026 0.000 1.397 145 G CA -1.000 44.107 45.100 0.012 0.000 0.790 145 G HN 0.767 nan 8.290 nan 0.000 0.486 146 I N 1.517 122.101 120.570 0.023 0.000 2.533 146 I HA 0.190 4.364 4.170 0.006 0.000 0.284 146 I C -1.924 174.212 176.117 0.032 0.000 1.109 146 I CA -2.050 59.267 61.300 0.028 0.000 1.412 146 I CB 0.660 38.673 38.000 0.022 0.000 1.396 146 I HN 0.087 nan 8.210 nan 0.000 0.543 147 P HA 0.046 nan 4.420 nan 0.000 0.257 147 P C 0.868 178.191 177.300 0.039 0.000 1.162 147 P CA 1.000 64.129 63.100 0.049 0.000 0.762 147 P CB 0.327 32.062 31.700 0.058 0.000 0.753 148 G N 3.038 111.860 108.800 0.035 0.000 2.232 148 G HA2 -0.247 3.716 3.960 0.006 0.000 0.226 148 G HA3 -0.247 3.716 3.960 0.006 0.000 0.226 148 G C 0.171 175.084 174.900 0.022 0.000 0.996 148 G CA -0.034 45.084 45.100 0.030 0.000 0.626 148 G HN 0.784 nan 8.290 nan 0.000 0.509 149 N N 1.435 120.147 118.700 0.020 0.000 2.315 149 N HA 0.316 5.060 4.740 0.006 0.000 0.270 149 N C 1.495 177.013 175.510 0.014 0.000 1.329 149 N CA 1.281 54.340 53.050 0.015 0.000 0.860 149 N CB 0.937 39.433 38.487 0.014 0.000 1.095 149 N HN 0.696 nan 8.380 nan 0.000 0.487 150 S N 2.485 118.192 115.700 0.012 0.000 2.374 150 S HA -0.383 4.091 4.470 0.006 0.000 0.227 150 S C 1.531 176.137 174.600 0.010 0.000 1.037 150 S CA 1.250 59.457 58.200 0.011 0.000 1.024 150 S CB -0.650 62.555 63.200 0.009 0.000 0.861 150 S HN 0.673 nan 8.310 nan 0.000 0.456 151 Q N 1.810 121.615 119.800 0.009 0.000 2.165 151 Q HA -0.069 4.275 4.340 0.006 0.000 0.215 151 Q C 1.681 177.688 176.000 0.011 0.000 1.010 151 Q CA 1.984 57.792 55.803 0.008 0.000 0.896 151 Q CB -0.807 27.935 28.738 0.007 0.000 0.956 151 Q HN 0.796 nan 8.270 nan 0.000 0.413 152 G N -2.070 106.737 108.800 0.013 0.000 5.302 152 G HA2 0.309 4.273 3.960 0.006 0.000 0.223 152 G HA3 0.309 4.273 3.960 0.006 0.000 0.223 152 G C 0.074 174.983 174.900 0.016 0.000 0.832 152 G CA -0.180 44.930 45.100 0.017 0.000 0.714 152 G HN 0.083 nan 8.290 nan 0.000 0.444 153 Q N -0.703 119.105 119.800 0.013 0.000 1.977 153 Q HA 0.424 4.767 4.340 0.006 0.000 0.214 153 Q C 2.109 178.117 176.000 0.013 0.000 0.740 153 Q CA 0.989 56.798 55.803 0.012 0.000 0.893 153 Q CB 0.353 29.099 28.738 0.013 0.000 1.203 153 Q HN 0.270 nan 8.270 nan 0.000 0.436 154 A N 0.674 123.501 122.820 0.012 0.000 1.877 154 A HA -0.176 4.148 4.320 0.006 0.000 0.216 154 A C 1.967 179.556 177.584 0.008 0.000 1.186 154 A CA 1.720 53.763 52.037 0.011 0.000 0.620 154 A CB -0.465 18.541 19.000 0.009 0.000 0.822 154 A HN 0.523 nan 8.150 nan 0.000 0.443 155 M N -0.900 118.704 119.600 0.006 0.000 2.132 155 M HA -0.079 4.405 4.480 0.006 0.000 0.263 155 M C 1.999 178.296 176.300 -0.005 0.000 1.065 155 M CA 1.743 57.043 55.300 0.000 0.000 1.122 155 M CB -0.088 32.512 32.600 0.001 0.000 1.365 155 M HN 0.216 nan 8.290 nan 0.000 0.411 156 V N 0.214 120.126 119.914 -0.003 0.000 2.667 156 V HA -0.173 3.951 4.120 0.006 0.000 0.252 156 V C 2.260 178.352 176.094 -0.002 0.000 1.065 156 V CA 1.755 64.049 62.300 -0.010 0.000 1.083 156 V CB -0.537 31.281 31.823 -0.008 0.000 0.692 156 V HN 0.543 nan 8.190 nan 0.000 0.468 157 E N 0.645 120.850 120.200 0.007 0.000 2.047 157 E HA -0.207 4.147 4.350 0.006 0.000 0.191 157 E C 2.365 178.971 176.600 0.010 0.000 0.987 157 E CA 1.394 57.804 56.400 0.016 0.000 0.799 157 E CB -0.212 29.500 29.700 0.020 0.000 0.752 157 E HN 0.577 nan 8.360 nan 0.000 0.449 158 R N 0.045 120.547 120.500 0.004 0.000 2.120 158 R HA -0.068 4.275 4.340 0.006 0.000 0.234 158 R C 2.376 178.673 176.300 -0.005 0.000 1.123 158 R CA 1.010 57.110 56.100 0.000 0.000 0.975 158 R CB -0.307 29.991 30.300 -0.003 0.000 0.866 158 R HN 0.130 nan 8.270 nan 0.000 0.446 159 A N 1.545 124.359 122.820 -0.010 0.000 1.902 159 A HA -0.209 4.115 4.320 0.006 0.000 0.217 159 A C 1.743 179.320 177.584 -0.011 0.000 1.181 159 A CA 1.570 53.595 52.037 -0.019 0.000 0.623 159 A CB -0.678 18.303 19.000 -0.031 0.000 0.818 159 A HN 0.422 nan 8.150 nan 0.000 0.443 160 N N -0.796 117.903 118.700 -0.002 0.000 2.036 160 N HA -0.207 4.537 4.740 0.006 0.000 0.195 160 N C 2.057 177.571 175.510 0.006 0.000 1.037 160 N CA 1.495 54.550 53.050 0.008 0.000 0.855 160 N CB -0.200 38.302 38.487 0.025 0.000 1.033 160 N HN 0.435 nan 8.380 nan 0.000 0.423 161 R N 0.769 121.272 120.500 0.006 0.000 2.092 161 R HA -0.035 4.309 4.340 0.006 0.000 0.231 161 R C 2.314 178.614 176.300 0.000 0.000 1.119 161 R CA 0.743 56.846 56.100 0.004 0.000 0.970 161 R CB -0.352 29.951 30.300 0.005 0.000 0.864 161 R HN 0.280 nan 8.270 nan 0.000 0.440 162 L N 0.663 121.884 121.223 -0.003 0.000 2.017 162 L HA -0.207 4.137 4.340 0.006 0.000 0.208 162 L C 2.552 179.420 176.870 -0.003 0.000 1.073 162 L CA 1.096 55.933 54.840 -0.005 0.000 0.745 162 L CB -0.430 41.622 42.059 -0.012 0.000 0.894 162 L HN 0.267 nan 8.230 nan 0.000 0.432 163 L N 0.022 121.243 121.223 -0.003 0.000 1.970 163 L HA -0.288 4.056 4.340 0.006 0.000 0.212 163 L C 2.727 179.599 176.870 0.005 0.000 1.071 163 L CA 1.787 56.627 54.840 0.001 0.000 0.751 163 L CB -0.243 41.815 42.059 -0.001 0.000 0.889 163 L HN 0.268 nan 8.230 nan 0.000 0.432 164 K N -0.381 120.020 120.400 0.002 0.000 2.103 164 K HA -0.208 4.116 4.320 0.006 0.000 0.207 164 K C 1.658 178.260 176.600 0.004 0.000 1.048 164 K CA 1.740 58.027 56.287 0.001 0.000 0.930 164 K CB -0.206 32.292 32.500 -0.003 0.000 0.716 164 K HN 0.433 nan 8.250 nan 0.000 0.444 165 D N 0.441 120.844 120.400 0.004 0.000 2.097 165 D HA -0.125 4.519 4.640 0.006 0.000 0.195 165 D C 2.031 178.337 176.300 0.010 0.000 0.989 165 D CA 1.090 55.093 54.000 0.005 0.000 0.827 165 D CB -0.072 40.730 40.800 0.003 0.000 0.966 165 D HN -0.014 nan 8.370 nan 0.000 0.456 166 R N 0.589 121.096 120.500 0.012 0.000 2.081 166 R HA 0.006 4.350 4.340 0.006 0.000 0.235 166 R C 2.455 178.771 176.300 0.027 0.000 1.131 166 R CA 0.470 56.582 56.100 0.019 0.000 0.960 166 R CB -0.773 29.539 30.300 0.020 0.000 0.856 166 R HN 0.280 nan 8.270 nan 0.000 0.436 167 I N -0.030 120.555 120.570 0.025 0.000 2.163 167 I HA -0.326 3.848 4.170 0.006 0.000 0.243 167 I C 2.595 178.735 176.117 0.038 0.000 1.085 167 I CA 1.364 62.683 61.300 0.031 0.000 1.347 167 I CB -0.335 37.676 38.000 0.018 0.000 1.044 167 I HN 0.202 nan 8.210 nan 0.000 0.408 168 R N 1.061 121.577 120.500 0.026 0.000 2.082 168 R HA -0.182 4.162 4.340 0.006 0.000 0.234 168 R C 2.331 178.650 176.300 0.031 0.000 1.136 168 R CA 2.156 58.272 56.100 0.027 0.000 0.935 168 R CB -0.401 29.908 30.300 0.015 0.000 0.842 168 R HN 0.149 nan 8.270 nan 0.000 0.430 169 V N 1.650 121.578 119.914 0.023 0.000 2.324 169 V HA -0.283 3.841 4.120 0.006 0.000 0.250 169 V C 2.480 178.588 176.094 0.022 0.000 1.060 169 V CA 1.895 64.206 62.300 0.018 0.000 1.042 169 V CB -0.453 31.378 31.823 0.015 0.000 0.650 169 V HN 0.361 nan 8.190 nan 0.000 0.450 170 L N -0.356 120.891 121.223 0.040 0.000 2.027 170 L HA -0.114 4.230 4.340 0.006 0.000 0.206 170 L C 2.771 179.685 176.870 0.073 0.000 1.074 170 L CA 1.485 56.356 54.840 0.052 0.000 0.745 170 L CB -0.857 41.245 42.059 0.071 0.000 0.898 170 L HN 0.361 nan 8.230 nan 0.000 0.433 171 A N 0.202 123.093 122.820 0.119 0.000 1.851 171 A HA -0.267 4.057 4.320 0.006 0.000 0.216 171 A C 2.146 179.791 177.584 0.102 0.000 1.195 171 A CA 1.999 54.176 52.037 0.234 0.000 0.622 171 A CB -0.659 18.460 19.000 0.199 0.000 0.831 171 A HN 0.422 nan 8.150 nan 0.000 0.444 172 E N -0.965 119.262 120.200 0.045 0.000 2.110 172 E HA -0.114 4.240 4.350 0.006 0.000 0.193 172 E C 2.038 178.590 176.600 -0.079 0.000 0.988 172 E CA 0.756 57.148 56.400 -0.013 0.000 0.804 172 E CB -0.376 29.324 29.700 0.000 0.000 0.745 172 E HN 0.629 nan 8.360 nan 0.000 0.458 173 G N 0.661 109.424 108.800 -0.062 0.000 2.470 173 G HA2 -0.226 3.738 3.960 0.006 0.000 0.220 173 G HA3 -0.226 3.738 3.960 0.006 0.000 0.220 173 G C 0.674 175.480 174.900 -0.157 0.000 1.121 173 G CA 0.859 45.910 45.100 -0.080 0.000 0.766 173 G HN 0.140 nan 8.290 nan 0.000 0.553 174 D N -0.864 119.371 120.400 -0.275 0.000 2.368 174 D HA 0.350 4.994 4.640 0.006 0.000 0.218 174 D C 1.583 177.364 176.300 -0.865 0.000 1.112 174 D CA 0.637 54.328 54.000 -0.515 0.000 0.834 174 D CB 0.153 40.631 40.800 -0.536 0.000 0.953 174 D HN 0.250 nan 8.370 nan 0.000 0.505 175 G N 0.483 108.961 108.800 -0.536 0.000 2.136 175 G HA2 -0.268 3.696 3.960 0.006 0.000 0.242 175 G HA3 -0.268 3.696 3.960 0.006 0.000 0.242 175 G C -0.197 174.519 174.900 -0.307 0.000 0.989 175 G CA -0.469 44.392 45.100 -0.397 0.000 0.682 175 G HN 0.218 nan 8.290 nan 0.000 0.522 176 F N 0.546 120.492 119.950 -0.007 0.000 2.313 176 F HA 0.625 5.155 4.527 0.005 0.000 0.369 176 F C 1.261 177.055 175.800 -0.010 0.000 1.109 176 F CA -1.656 56.338 58.000 -0.009 0.000 1.132 176 F CB 1.235 40.229 39.000 -0.010 0.000 1.291 176 F HN -0.087 nan 8.300 nan 0.000 0.496 177 M N 1.329 121.012 119.600 0.140 0.000 2.509 177 M HA 0.085 4.569 4.480 0.006 0.000 0.250 177 M C 0.651 176.988 176.300 0.062 0.000 1.132 177 M CA 0.581 55.924 55.300 0.073 0.000 1.080 177 M CB -0.944 31.680 32.600 0.039 0.000 1.408 177 M HN 0.343 nan 8.290 nan 0.000 0.484 178 K N 0.141 120.585 120.400 0.073 0.000 1.761 178 K HA 0.464 4.788 4.320 0.006 0.000 0.275 178 K C 0.132 176.743 176.600 0.018 0.000 0.950 178 K CA -0.847 55.460 56.287 0.033 0.000 0.951 178 K CB -0.004 32.508 32.500 0.020 0.000 2.864 178 K HN -0.109 nan 8.250 nan 0.000 1.032 179 R N 0.652 121.143 120.500 -0.016 0.000 2.538 179 R HA 0.106 4.450 4.340 0.006 0.000 0.282 179 R C -0.229 176.013 176.300 -0.096 0.000 1.009 179 R CA -0.140 55.928 56.100 -0.053 0.000 1.063 179 R CB -0.281 29.982 30.300 -0.062 0.000 0.945 179 R HN 0.649 nan 8.270 nan 0.000 0.414 180 I N 5.427 125.911 120.570 -0.144 0.000 2.474 180 I HA 0.323 4.497 4.170 0.006 0.000 0.287 180 I C -2.330 173.571 176.117 -0.361 0.000 1.048 180 I CA -2.486 58.610 61.300 -0.340 0.000 1.383 180 I CB 0.968 38.794 38.000 -0.290 0.000 1.412 180 I HN 0.556 nan 8.210 nan 0.000 0.531 181 P HA -0.012 nan 4.420 nan 0.000 0.264 181 P C 0.457 177.617 177.300 -0.233 0.000 1.173 181 P CA 0.338 63.244 63.100 -0.324 0.000 0.761 181 P CB 0.297 31.775 31.700 -0.370 0.000 0.794 182 T N 1.042 115.510 114.554 -0.144 0.000 2.684 182 T HA -0.183 4.171 4.350 0.006 0.000 0.267 182 T C 1.852 176.497 174.700 -0.091 0.000 1.036 182 T CA 2.130 64.168 62.100 -0.102 0.000 1.148 182 T CB -0.777 68.049 68.868 -0.069 0.000 0.863 182 T HN 0.613 nan 8.240 nan 0.000 0.436 183 S N 1.121 116.771 115.700 -0.084 0.000 2.419 183 S HA -0.108 4.366 4.470 0.006 0.000 0.235 183 S C 1.782 176.345 174.600 -0.062 0.000 1.019 183 S CA 1.041 59.205 58.200 -0.059 0.000 0.982 183 S CB -0.242 62.931 63.200 -0.045 0.000 0.789 183 S HN 0.229 nan 8.310 nan 0.000 0.490 184 K N 1.045 121.383 120.400 -0.105 0.000 2.367 184 K HA 0.316 4.640 4.320 0.006 0.000 0.194 184 K C 2.225 178.779 176.600 -0.076 0.000 1.027 184 K CA 0.319 56.555 56.287 -0.084 0.000 1.075 184 K CB -0.197 32.229 32.500 -0.123 0.000 0.845 184 K HN 0.560 nan 8.250 nan 0.000 0.529 185 Q N -0.487 119.256 119.800 -0.096 0.000 2.061 185 Q HA -0.125 4.219 4.340 0.006 0.000 0.204 185 Q C 2.025 178.005 176.000 -0.034 0.000 0.984 185 Q CA 1.686 57.446 55.803 -0.071 0.000 0.846 185 Q CB -0.363 28.329 28.738 -0.076 0.000 0.902 185 Q HN 0.428 nan 8.270 nan 0.000 0.421 186 G N 1.344 110.126 108.800 -0.029 0.000 2.491 186 G HA2 -0.352 3.612 3.960 0.006 0.000 0.218 186 G HA3 -0.352 3.612 3.960 0.006 0.000 0.218 186 G C 1.247 176.147 174.900 0.000 0.000 1.180 186 G CA 1.086 46.178 45.100 -0.014 0.000 0.774 186 G HN 0.443 nan 8.290 nan 0.000 0.562 187 E N -0.123 120.079 120.200 0.003 0.000 2.077 187 E HA -0.059 4.295 4.350 0.006 0.000 0.193 187 E C 2.463 179.081 176.600 0.030 0.000 0.989 187 E CA 0.638 57.047 56.400 0.014 0.000 0.800 187 E CB -0.228 29.482 29.700 0.016 0.000 0.746 187 E HN 0.427 nan 8.360 nan 0.000 0.452 188 L N 0.493 121.738 121.223 0.037 0.000 2.042 188 L HA -0.204 4.140 4.340 0.006 0.000 0.210 188 L C 2.518 179.416 176.870 0.047 0.000 1.076 188 L CA 0.763 55.636 54.840 0.056 0.000 0.749 188 L CB -0.192 41.907 42.059 0.066 0.000 0.893 188 L HN 0.266 nan 8.230 nan 0.000 0.432 189 L N -0.170 121.070 121.223 0.029 0.000 2.042 189 L HA -0.218 4.126 4.340 0.006 0.000 0.210 189 L C 2.648 179.546 176.870 0.047 0.000 1.076 189 L CA 2.135 56.992 54.840 0.029 0.000 0.749 189 L CB -0.899 41.167 42.059 0.012 0.000 0.893 189 L HN 0.300 nan 8.230 nan 0.000 0.432 190 A N -1.237 121.611 122.820 0.046 0.000 1.930 190 A HA -0.223 4.101 4.320 0.006 0.000 0.217 190 A C 2.321 179.962 177.584 0.094 0.000 1.175 190 A CA 1.734 53.807 52.037 0.061 0.000 0.627 190 A CB -0.421 18.600 19.000 0.036 0.000 0.815 190 A HN 0.426 nan 8.150 nan 0.000 0.443 191 K N -0.176 120.273 120.400 0.082 0.000 2.097 191 K HA -0.052 4.272 4.320 0.006 0.000 0.206 191 K C 2.297 178.989 176.600 0.154 0.000 1.049 191 K CA 1.067 57.427 56.287 0.121 0.000 0.933 191 K CB -0.327 32.226 32.500 0.088 0.000 0.717 191 K HN 0.446 nan 8.250 nan 0.000 0.442 192 A N 1.387 124.269 122.820 0.103 0.000 1.865 192 A HA -0.207 4.117 4.320 0.006 0.000 0.217 192 A C 2.164 179.801 177.584 0.089 0.000 1.191 192 A CA 1.680 53.766 52.037 0.081 0.000 0.623 192 A CB -0.529 18.503 19.000 0.053 0.000 0.826 192 A HN 0.190 nan 8.150 nan 0.000 0.444 193 M N -2.195 117.466 119.600 0.101 0.000 2.149 193 M HA -0.179 4.305 4.480 0.006 0.000 0.261 193 M C 2.236 178.648 176.300 0.186 0.000 1.064 193 M CA 2.027 57.392 55.300 0.108 0.000 1.102 193 M CB -0.471 32.193 32.600 0.107 0.000 1.369 193 M HN 0.652 nan 8.290 nan 0.000 0.408 194 Y N 0.806 121.174 120.300 0.113 0.000 2.181 194 Y HA -0.205 4.352 4.550 0.012 0.000 0.288 194 Y C 2.280 178.286 175.900 0.177 0.000 1.146 194 Y CA 1.568 59.769 58.100 0.168 0.000 1.164 194 Y CB -0.479 37.988 38.460 0.012 0.000 0.982 194 Y HN 0.156 nan 8.280 nan 0.000 0.515 195 A N 0.209 123.013 122.820 -0.026 0.000 1.872 195 A HA -0.085 4.239 4.320 0.006 0.000 0.214 195 A C 2.302 179.832 177.584 -0.091 0.000 1.187 195 A CA 1.591 53.556 52.037 -0.120 0.000 0.614 195 A CB -1.090 17.909 19.000 -0.001 0.000 0.826 195 A HN 0.509 nan 8.150 nan 0.000 0.442 196 L N -0.247 120.958 121.223 -0.031 0.000 2.083 196 L HA -0.167 4.177 4.340 0.006 0.000 0.209 196 L C 1.895 178.726 176.870 -0.066 0.000 1.083 196 L CA 1.174 55.991 54.840 -0.038 0.000 0.752 196 L CB -0.463 41.584 42.059 -0.021 0.000 0.899 196 L HN 0.394 nan 8.230 nan 0.000 0.433 197 N N -1.953 116.706 118.700 -0.069 0.000 2.415 197 N HA -0.026 4.718 4.740 0.006 0.000 0.174 197 N C 1.545 176.891 175.510 -0.273 0.000 1.048 197 N CA 0.700 53.656 53.050 -0.156 0.000 0.895 197 N CB 0.134 38.519 38.487 -0.170 0.000 1.036 197 N HN 0.411 nan 8.380 nan 0.000 0.449 198 H N 0.014 118.963 119.070 -0.202 0.000 2.622 198 H HA 0.274 4.833 4.556 0.006 0.000 0.269 198 H C -0.087 175.109 175.328 -0.220 0.000 0.977 198 H CA 0.272 56.183 56.048 -0.228 0.000 1.179 198 H CB 1.227 30.734 29.762 -0.425 0.000 1.458 198 H HN 0.033 nan 8.280 nan 0.000 0.531 199 K N 1.678 122.007 120.400 -0.119 0.000 2.259 199 K HA 0.244 4.568 4.320 0.006 0.000 0.252 199 K C -0.090 176.476 176.600 -0.056 0.000 0.936 199 K CA -0.535 55.701 56.287 -0.086 0.000 0.810 199 K CB 2.465 34.902 32.500 -0.104 0.000 1.143 199 K HN 0.137 nan 8.250 nan 0.000 0.427 200 E N 1.489 121.668 120.200 -0.034 0.000 2.418 200 E HA -0.037 4.317 4.350 0.006 0.000 0.261 200 E C 0.549 177.134 176.600 -0.025 0.000 1.070 200 E CA -0.036 56.349 56.400 -0.025 0.000 0.931 200 E CB 0.666 30.358 29.700 -0.013 0.000 0.954 200 E HN 0.316 nan 8.360 nan 0.000 0.439 201 R N 0.728 121.215 120.500 -0.022 0.000 2.057 201 R HA 0.076 4.420 4.340 0.006 0.000 0.224 201 R C 1.394 177.686 176.300 -0.013 0.000 1.136 201 R CA 1.462 57.550 56.100 -0.019 0.000 0.968 201 R CB -0.148 30.141 30.300 -0.019 0.000 0.863 201 R HN 0.756 nan 8.270 nan 0.000 0.433 202 G N -1.396 107.398 108.800 -0.011 0.000 4.426 202 G HA2 -0.157 3.807 3.960 0.006 0.000 0.182 202 G HA3 -0.157 3.807 3.960 0.006 0.000 0.182 202 G C 0.900 175.797 174.900 -0.006 0.000 1.373 202 G CA 0.170 45.265 45.100 -0.007 0.000 0.879 202 G HN 0.162 nan 8.290 nan 0.000 0.294 203 E N 1.676 121.872 120.200 -0.006 0.000 2.006 203 E HA -0.040 4.314 4.350 0.006 0.000 0.192 203 E C 0.891 177.488 176.600 -0.005 0.000 0.993 203 E CA 0.529 56.926 56.400 -0.005 0.000 0.808 203 E CB -0.610 29.087 29.700 -0.005 0.000 0.764 203 E HN 0.465 nan 8.360 nan 0.000 0.449 204 N N -0.374 118.322 118.700 -0.007 0.000 2.412 204 N HA -0.045 4.699 4.740 0.006 0.000 0.254 204 N C 0.054 175.560 175.510 -0.005 0.000 1.232 204 N CA 0.410 53.456 53.050 -0.007 0.000 0.880 204 N CB 0.635 39.116 38.487 -0.010 0.000 1.076 204 N HN -0.028 nan 8.380 nan 0.000 0.458 205 T N 2.370 116.922 114.554 -0.003 0.000 3.086 205 T HA 0.084 4.438 4.350 0.006 0.000 0.250 205 T C -0.221 174.480 174.700 0.002 0.000 1.074 205 T CA 0.400 62.500 62.100 0.000 0.000 0.988 205 T CB 0.164 69.033 68.868 0.002 0.000 0.988 205 T HN 0.455 nan 8.240 nan 0.000 0.530 206 K N 2.437 122.837 120.400 -0.000 0.000 2.316 206 K HA 0.475 4.799 4.320 0.006 0.000 0.251 206 K C -0.092 176.505 176.600 -0.006 0.000 0.934 206 K CA -0.660 55.628 56.287 0.003 0.000 0.802 206 K CB 1.735 34.238 32.500 0.005 0.000 1.171 206 K HN 0.124 nan 8.250 nan 0.000 0.426 207 T N -1.215 113.336 114.554 -0.005 0.000 2.874 207 T HA 0.182 4.536 4.350 0.006 0.000 0.281 207 T C -1.964 172.717 174.700 -0.033 0.000 0.994 207 T CA -1.753 60.332 62.100 -0.025 0.000 1.015 207 T CB 1.175 70.026 68.868 -0.030 0.000 1.028 207 T HN 0.140 nan 8.240 nan 0.000 0.523 208 P HA -0.106 nan 4.420 nan 0.000 0.216 208 P C 1.785 179.050 177.300 -0.058 0.000 1.153 208 P CA 1.178 64.236 63.100 -0.070 0.000 0.858 208 P CB -0.312 31.323 31.700 -0.107 0.000 0.789 209 I N -2.621 117.898 120.570 -0.084 0.000 2.361 209 I HA -0.267 3.907 4.170 0.006 0.000 0.251 209 I C 2.014 178.219 176.117 0.147 0.000 1.133 209 I CA 1.670 62.993 61.300 0.039 0.000 1.413 209 I CB -1.176 36.774 38.000 -0.085 0.000 1.073 209 I HN -0.032 nan 8.210 nan 0.000 0.424 210 Q N 1.400 121.244 119.800 0.073 0.000 2.119 210 Q HA -0.123 4.221 4.340 0.006 0.000 0.201 210 Q C 2.203 178.239 176.000 0.059 0.000 0.972 210 Q CA 1.423 57.277 55.803 0.085 0.000 0.847 210 Q CB -0.034 28.735 28.738 0.051 0.000 0.903 210 Q HN 0.578 nan 8.270 nan 0.000 0.433 211 K N -0.716 119.697 120.400 0.022 0.000 2.103 211 K HA -0.137 4.186 4.320 0.006 0.000 0.204 211 K C 1.826 178.397 176.600 -0.048 0.000 1.052 211 K CA 0.982 57.265 56.287 -0.008 0.000 0.945 211 K CB -0.039 32.452 32.500 -0.015 0.000 0.722 211 K HN 0.208 nan 8.250 nan 0.000 0.443 212 H N -1.213 117.734 119.070 -0.205 0.000 2.343 212 H HA -0.078 4.482 4.556 0.007 0.000 0.303 212 H C 0.908 175.925 175.328 -0.519 0.000 1.068 212 H CA 1.803 57.576 56.048 -0.459 0.000 1.359 212 H CB 0.238 29.570 29.762 -0.717 0.000 1.402 212 H HN 0.212 nan 8.280 nan 0.000 0.515 213 W N -0.332 121.046 121.300 0.129 0.000 3.103 213 W HA 0.290 4.958 4.660 0.014 0.000 0.325 213 W C 0.070 176.614 176.519 0.041 0.000 1.170 213 W CA -0.520 56.873 57.345 0.079 0.000 1.712 213 W CB 0.828 30.352 29.460 0.106 0.000 1.068 213 W HN -0.212 nan 8.180 nan 0.000 0.592 214 R N 1.111 121.730 120.500 0.198 0.000 3.092 214 R HA -0.163 4.181 4.340 0.006 0.000 0.245 214 R C -2.552 173.833 176.300 0.141 0.000 0.881 214 R CA 0.562 56.737 56.100 0.126 0.000 0.614 214 R CB -2.598 27.748 30.300 0.076 0.000 1.128 214 R HN 0.212 nan 8.270 nan 0.000 0.483 215 P HA 0.226 nan 4.420 nan 0.000 0.271 215 P C 0.058 177.408 177.300 0.083 0.000 1.218 215 P CA 0.187 63.360 63.100 0.121 0.000 0.780 215 P CB 1.431 33.204 31.700 0.123 0.000 0.901 216 T N 0.057 114.651 114.554 0.067 0.000 2.733 216 T HA 0.317 4.671 4.350 0.006 0.000 0.312 216 T C -1.793 172.933 174.700 0.044 0.000 1.590 216 T CA -0.478 61.653 62.100 0.051 0.000 1.005 216 T CB 0.933 69.829 68.868 0.046 0.000 1.528 216 T HN 0.067 nan 8.240 nan 0.000 0.496 217 V N 3.907 123.842 119.914 0.035 0.000 2.326 217 V HA 0.476 4.600 4.120 0.006 0.000 0.281 217 V C 0.024 176.134 176.094 0.026 0.000 1.015 217 V CA -0.732 61.586 62.300 0.030 0.000 0.823 217 V CB 0.999 32.838 31.823 0.026 0.000 1.009 217 V HN 0.703 nan 8.190 nan 0.000 0.436 218 L N 4.460 125.699 121.223 0.028 0.000 2.367 218 L HA 0.309 4.652 4.340 0.006 0.000 0.275 218 L C 1.453 178.334 176.870 0.018 0.000 1.129 218 L CA 0.016 54.871 54.840 0.025 0.000 0.839 218 L CB 1.231 43.309 42.059 0.031 0.000 1.133 218 L HN 0.809 nan 8.230 nan 0.000 0.453 219 T N -1.536 113.025 114.554 0.011 0.000 3.105 219 T HA 0.213 4.567 4.350 0.006 0.000 0.253 219 T C 0.161 174.858 174.700 -0.004 0.000 1.047 219 T CA -0.327 61.775 62.100 0.003 0.000 0.944 219 T CB -0.172 68.695 68.868 -0.002 0.000 1.016 219 T HN 0.769 nan 8.240 nan 0.000 0.544 220 E N -0.756 119.445 120.200 0.002 0.000 2.416 220 E HA 0.563 4.917 4.350 0.006 0.000 0.280 220 E C -0.189 176.418 176.600 0.012 0.000 1.055 220 E CA -1.434 54.963 56.400 -0.006 0.000 0.825 220 E CB 0.464 30.157 29.700 -0.012 0.000 1.312 220 E HN 0.080 nan 8.360 nan 0.000 0.452 221 G N 0.521 109.325 108.800 0.008 0.000 2.516 221 G HA2 0.449 4.413 3.960 0.006 0.000 0.276 221 G HA3 0.449 4.413 3.960 0.006 0.000 0.276 221 G C -2.141 172.793 174.900 0.057 0.000 1.390 221 G CA -0.996 44.130 45.100 0.045 0.000 1.050 221 G HN 0.485 nan 8.290 nan 0.000 0.519 222 P HA 0.219 nan 4.420 nan 0.000 0.272 222 P C -2.726 174.627 177.300 0.088 0.000 1.230 222 P CA -1.086 62.067 63.100 0.089 0.000 0.788 222 P CB 0.403 32.170 31.700 0.113 0.000 0.949 223 P HA 0.112 nan 4.420 nan 0.000 0.267 223 P C -0.217 177.151 177.300 0.114 0.000 1.205 223 P CA 0.414 63.566 63.100 0.087 0.000 0.765 223 P CB 0.482 32.224 31.700 0.069 0.000 0.828 224 V N 3.467 123.468 119.914 0.144 0.000 3.155 224 V HA 0.666 4.790 4.120 0.006 0.000 0.313 224 V C -0.969 175.252 176.094 0.211 0.000 1.162 224 V CA -0.870 61.529 62.300 0.164 0.000 1.048 224 V CB 2.368 34.277 31.823 0.144 0.000 1.092 224 V HN 0.577 nan 8.190 nan 0.000 0.447 225 K N 2.992 123.526 120.400 0.223 0.000 2.422 225 K HA 0.740 5.064 4.320 0.006 0.000 0.251 225 K C -1.300 175.492 176.600 0.321 0.000 0.933 225 K CA -0.698 55.765 56.287 0.293 0.000 0.798 225 K CB 2.205 34.882 32.500 0.295 0.000 1.238 225 K HN 0.721 nan 8.250 nan 0.000 0.428 226 I N -1.490 119.201 120.570 0.203 0.000 2.465 226 I HA 0.472 4.646 4.170 0.006 0.000 0.291 226 I C -0.529 175.500 176.117 -0.146 0.000 1.014 226 I CA -1.160 60.153 61.300 0.022 0.000 1.093 226 I CB 2.065 39.863 38.000 -0.338 0.000 1.267 226 I HN 0.677 nan 8.210 nan 0.000 0.431 227 R N 6.033 126.202 120.500 -0.552 0.000 2.343 227 R HA 0.374 4.718 4.340 0.006 0.000 0.326 227 R C -0.424 175.576 176.300 -0.500 0.000 1.055 227 R CA -0.209 55.277 56.100 -1.023 0.000 0.961 227 R CB 0.509 29.784 30.300 -1.708 0.000 0.978 227 R HN 0.832 nan 8.270 nan 0.000 0.443 228 I N 3.012 123.375 120.570 -0.344 0.000 3.156 228 I HA -0.001 4.173 4.170 0.006 0.000 0.306 228 I C 0.938 176.947 176.117 -0.179 0.000 1.048 228 I CA -0.124 61.059 61.300 -0.194 0.000 1.207 228 I CB 1.014 38.959 38.000 -0.090 0.000 1.456 228 I HN 0.747 nan 8.210 nan 0.000 0.616 229 E N 0.488 120.622 120.200 -0.111 0.000 2.273 229 E HA -0.234 4.120 4.350 0.006 0.000 0.198 229 E C 1.437 177.989 176.600 -0.080 0.000 1.002 229 E CA 1.711 58.059 56.400 -0.086 0.000 0.828 229 E CB -0.152 29.518 29.700 -0.050 0.000 0.747 229 E HN 0.823 nan 8.360 nan 0.000 0.491 230 T N -3.470 111.036 114.554 -0.079 0.000 3.148 230 T HA 0.200 4.554 4.350 0.006 0.000 0.253 230 T C 1.521 176.173 174.700 -0.081 0.000 1.134 230 T CA 0.454 62.518 62.100 -0.060 0.000 1.051 230 T CB 0.449 69.296 68.868 -0.035 0.000 0.959 230 T HN 0.268 nan 8.240 nan 0.000 0.525 231 G N 0.830 109.542 108.800 -0.147 0.000 2.176 231 G HA2 -0.234 3.730 3.960 0.006 0.000 0.253 231 G HA3 -0.234 3.730 3.960 0.006 0.000 0.253 231 G C -0.154 174.597 174.900 -0.249 0.000 0.979 231 G CA 0.133 45.122 45.100 -0.185 0.000 0.641 231 G HN 0.653 nan 8.290 nan 0.000 0.530 232 E N -1.009 119.075 120.200 -0.193 0.000 2.349 232 E HA 0.427 4.781 4.350 0.006 0.000 0.262 232 E C -0.589 175.859 176.600 -0.255 0.000 1.088 232 E CA -0.631 55.704 56.400 -0.109 0.000 0.899 232 E CB 0.559 30.258 29.700 -0.003 0.000 1.044 232 E HN 0.328 nan 8.360 nan 0.000 0.420 233 W N 2.378 123.702 121.300 0.040 0.000 2.298 233 W HA 0.175 4.838 4.660 0.006 0.000 0.327 233 W C -0.121 176.442 176.519 0.074 0.000 0.988 233 W CA -0.588 56.785 57.345 0.047 0.000 1.448 233 W CB 0.450 29.936 29.460 0.042 0.000 1.243 233 W HN 0.380 nan 8.180 nan 0.000 0.388 234 E N 2.255 122.591 120.200 0.227 0.000 2.259 234 E HA 0.456 4.810 4.350 0.006 0.000 0.281 234 E C -0.176 176.623 176.600 0.332 0.000 1.027 234 E CA -0.708 55.839 56.400 0.246 0.000 0.838 234 E CB 1.352 31.195 29.700 0.239 0.000 1.066 234 E HN 0.078 nan 8.360 nan 0.000 0.401 235 K N 1.377 121.930 120.400 0.254 0.000 2.440 235 K HA 0.502 4.826 4.320 0.006 0.000 0.252 235 K C 0.859 177.572 176.600 0.188 0.000 1.044 235 K CA 0.347 56.776 56.287 0.237 0.000 0.962 235 K CB 0.417 33.000 32.500 0.138 0.000 1.269 235 K HN 0.820 nan 8.250 nan 0.000 0.505 236 G N -1.201 107.644 108.800 0.076 0.000 2.159 236 G HA2 -0.178 3.786 3.960 0.006 0.000 0.227 236 G HA3 -0.178 3.786 3.960 0.006 0.000 0.227 236 G C -0.921 173.827 174.900 -0.254 0.000 0.986 236 G CA -0.227 44.794 45.100 -0.131 0.000 0.651 236 G HN 0.307 nan 8.290 nan 0.000 0.523 237 W N 0.096 121.399 121.300 0.006 0.000 2.719 237 W HA 0.742 5.406 4.660 0.006 0.000 0.352 237 W C -0.001 176.504 176.519 -0.023 0.000 1.085 237 W CA -1.024 56.311 57.345 -0.016 0.000 1.187 237 W CB 1.213 30.662 29.460 -0.018 0.000 1.417 237 W HN 0.104 nan 8.180 nan 0.000 0.557 238 N N -0.065 118.759 118.700 0.206 0.000 2.238 238 N HA 0.537 5.281 4.740 0.006 0.000 0.302 238 N C -1.488 174.025 175.510 0.006 0.000 1.072 238 N CA -0.709 52.392 53.050 0.084 0.000 0.792 238 N CB 2.160 40.670 38.487 0.037 0.000 1.425 238 N HN 0.056 nan 8.380 nan 0.000 0.478 239 V N 3.176 123.051 119.914 -0.065 0.000 2.508 239 V HA 0.124 4.248 4.120 0.006 0.000 0.281 239 V C 1.052 177.014 176.094 -0.221 0.000 1.041 239 V CA 0.050 62.196 62.300 -0.256 0.000 1.016 239 V CB 0.632 32.215 31.823 -0.399 0.000 0.984 239 V HN 0.670 nan 8.190 nan 0.000 0.478 240 L N 4.899 125.952 121.223 -0.284 0.000 2.269 240 L HA 0.372 4.716 4.340 0.006 0.000 0.200 240 L C 0.422 177.172 176.870 -0.201 0.000 1.069 240 L CA 0.826 55.544 54.840 -0.204 0.000 0.804 240 L CB 0.634 42.563 42.059 -0.217 0.000 0.987 240 L HN 0.513 nan 8.230 nan 0.000 0.468 241 V N -1.460 118.269 119.914 -0.309 0.000 3.077 241 V HA 0.319 4.443 4.120 0.006 0.000 0.299 241 V C -2.043 173.948 176.094 -0.173 0.000 1.276 241 V CA -0.713 61.493 62.300 -0.156 0.000 0.993 241 V CB 2.035 33.855 31.823 -0.005 0.000 1.076 241 V HN 0.170 nan 8.190 nan 0.000 0.434 242 W N 3.711 125.095 121.300 0.140 0.000 2.578 242 W HA 0.922 5.585 4.660 0.005 0.000 0.353 242 W C 0.499 177.143 176.519 0.209 0.000 1.088 242 W CA 0.119 57.571 57.345 0.178 0.000 1.235 242 W CB 2.092 31.620 29.460 0.114 0.000 1.362 242 W HN 1.071 nan 8.180 nan 0.000 0.592 243 G N 1.165 110.247 108.800 0.470 0.000 2.402 243 G HA2 0.296 4.260 3.960 0.006 0.000 0.301 243 G HA3 0.296 4.260 3.960 0.006 0.000 0.301 243 G C -0.483 174.562 174.900 0.241 0.000 1.615 243 G CA -1.304 43.979 45.100 0.305 0.000 0.889 243 G HN 0.388 nan 8.290 nan 0.000 0.647 244 R N -0.247 120.344 120.500 0.151 0.000 3.591 244 R HA -0.221 4.122 4.340 0.006 0.000 0.268 244 R C 1.528 177.894 176.300 0.109 0.000 1.102 244 R CA 1.802 57.971 56.100 0.115 0.000 0.732 244 R CB -1.918 28.438 30.300 0.094 0.000 1.117 244 R HN 2.787 nan 8.270 nan 0.000 0.472 245 G N -1.915 106.939 108.800 0.091 0.000 2.147 245 G HA2 -0.363 3.601 3.960 0.006 0.000 0.244 245 G HA3 -0.363 3.601 3.960 0.006 0.000 0.244 245 G C -0.335 174.503 174.900 -0.104 0.000 1.005 245 G CA 0.634 45.719 45.100 -0.025 0.000 0.713 245 G HN 0.435 nan 8.290 nan 0.000 0.515 246 Y N -0.447 119.957 120.300 0.174 0.000 2.545 246 Y HA 0.691 5.245 4.550 0.006 0.000 0.348 246 Y C 0.279 176.398 175.900 0.365 0.000 1.002 246 Y CA -0.378 57.858 58.100 0.228 0.000 1.039 246 Y CB 2.323 40.858 38.460 0.127 0.000 1.271 246 Y HN 0.568 nan 8.280 nan 0.000 0.467 247 A N 1.515 124.614 122.820 0.466 0.000 2.331 247 A HA 0.857 5.181 4.320 0.006 0.000 0.320 247 A C -1.074 176.495 177.584 -0.025 0.000 1.138 247 A CA -0.601 51.484 52.037 0.080 0.000 0.790 247 A CB 0.558 19.424 19.000 -0.224 0.000 1.206 247 A HN 0.825 nan 8.150 nan 0.000 0.470 248 A N 2.016 124.629 122.820 -0.345 0.000 2.260 248 A HA 0.621 4.945 4.320 0.006 0.000 0.308 248 A C 0.059 177.356 177.584 -0.479 0.000 1.254 248 A CA -0.222 51.387 52.037 -0.712 0.000 0.874 248 A CB 0.023 18.285 19.000 -1.230 0.000 1.153 248 A HN 2.017 nan 8.150 nan 0.000 0.527 249 V N 0.489 120.190 119.914 -0.354 0.000 2.680 249 V HA 0.756 4.880 4.120 0.006 0.000 0.309 249 V C -0.402 175.737 176.094 0.074 0.000 1.052 249 V CA -0.964 61.245 62.300 -0.153 0.000 0.908 249 V CB 1.571 33.292 31.823 -0.170 0.000 1.001 249 V HN 0.906 nan 8.190 nan 0.000 0.431 250 K N 3.183 123.685 120.400 0.170 0.000 2.270 250 K HA 0.396 4.720 4.320 0.006 0.000 0.255 250 K C -0.596 176.100 176.600 0.159 0.000 0.936 250 K CA -0.641 55.744 56.287 0.164 0.000 0.809 250 K CB 1.611 34.114 32.500 0.005 0.000 1.131 250 K HN 0.900 nan 8.250 nan 0.000 0.427 251 N N 3.549 122.169 118.700 -0.133 0.000 2.430 251 N HA 0.012 4.756 4.740 0.006 0.000 0.265 251 N C 0.474 175.777 175.510 -0.345 0.000 1.100 251 N CA -0.090 52.553 53.050 -0.678 0.000 0.961 251 N CB 0.874 38.705 38.487 -1.093 0.000 1.075 251 N HN 0.697 nan 8.380 nan 0.000 0.478 252 R N 2.137 122.467 120.500 -0.284 0.000 2.328 252 R HA 0.043 4.387 4.340 0.006 0.000 0.206 252 R C -0.454 175.746 176.300 -0.166 0.000 0.990 252 R CA 0.484 56.484 56.100 -0.167 0.000 1.085 252 R CB 0.268 30.504 30.300 -0.107 0.000 0.998 252 R HN 0.372 nan 8.270 nan 0.000 0.484 253 D N 0.198 120.462 120.400 -0.227 0.000 2.856 253 D HA 0.034 4.678 4.640 0.006 0.000 0.283 253 D C 0.925 177.131 176.300 -0.156 0.000 1.051 253 D CA 1.080 54.974 54.000 -0.178 0.000 0.965 253 D CB 0.320 41.001 40.800 -0.199 0.000 1.201 253 D HN 0.083 nan 8.370 nan 0.000 0.474 254 T N 0.625 115.060 114.554 -0.199 0.000 3.086 254 T HA 0.030 4.384 4.350 0.006 0.000 0.250 254 T C -0.171 174.458 174.700 -0.119 0.000 1.074 254 T CA -0.007 62.007 62.100 -0.145 0.000 0.988 254 T CB 0.477 69.256 68.868 -0.149 0.000 0.988 254 T HN 0.042 nan 8.240 nan 0.000 0.530 255 D N 1.067 121.385 120.400 -0.136 0.000 3.039 255 D HA -0.147 4.496 4.640 0.006 0.000 0.222 255 D C 0.336 176.599 176.300 -0.062 0.000 1.179 255 D CA 0.983 54.929 54.000 -0.091 0.000 0.880 255 D CB -0.627 40.135 40.800 -0.063 0.000 1.115 255 D HN 0.470 nan 8.370 nan 0.000 0.416 256 K N 1.031 121.390 120.400 -0.068 0.000 2.368 256 K HA 0.271 4.595 4.320 0.006 0.000 0.282 256 K C 0.070 176.735 176.600 0.107 0.000 1.035 256 K CA -0.312 55.986 56.287 0.017 0.000 0.973 256 K CB 0.982 33.512 32.500 0.050 0.000 0.957 256 K HN 0.003 nan 8.250 nan 0.000 0.474 257 V N 4.428 124.377 119.914 0.058 0.000 2.409 257 V HA 0.612 4.736 4.120 0.006 0.000 0.291 257 V C -0.261 175.799 176.094 -0.057 0.000 1.020 257 V CA -0.805 61.496 62.300 0.002 0.000 0.848 257 V CB 0.665 32.423 31.823 -0.108 0.000 0.990 257 V HN 0.747 nan 8.190 nan 0.000 0.430 258 I N 0.681 121.188 120.570 -0.106 0.000 3.042 258 I HA 0.734 4.908 4.170 0.006 0.000 0.310 258 I C -1.269 174.683 176.117 -0.275 0.000 1.117 258 I CA -1.146 60.063 61.300 -0.151 0.000 1.003 258 I CB 2.399 40.341 38.000 -0.097 0.000 1.228 258 I HN 0.668 nan 8.210 nan 0.000 0.443 259 W N 3.200 124.432 121.300 -0.113 0.000 2.361 259 W HA 0.682 5.345 4.660 0.005 0.000 0.309 259 W C -0.827 175.651 176.519 -0.068 0.000 1.122 259 W CA -0.597 56.676 57.345 -0.119 0.000 1.208 259 W CB 1.906 31.231 29.460 -0.225 0.000 1.246 259 W HN 0.176 nan 8.180 nan 0.000 0.490 260 V N 5.212 125.282 119.914 0.261 0.000 2.709 260 V HA 0.342 4.466 4.120 0.006 0.000 0.308 260 V C -2.222 174.059 176.094 0.312 0.000 1.062 260 V CA -2.668 59.740 62.300 0.179 0.000 0.901 260 V CB 2.168 33.952 31.823 -0.066 0.000 1.003 260 V HN 0.291 nan 8.190 nan 0.000 0.425 261 P HA 0.062 nan 4.420 nan 0.000 0.261 261 P C 0.915 178.263 177.300 0.081 0.000 1.183 261 P CA 0.535 63.649 63.100 0.024 0.000 0.761 261 P CB 0.570 32.239 31.700 -0.052 0.000 0.785 262 S N 3.886 119.646 115.700 0.100 0.000 2.400 262 S HA -0.282 4.192 4.470 0.006 0.000 0.234 262 S C 1.651 176.373 174.600 0.204 0.000 1.049 262 S CA 1.671 60.015 58.200 0.240 0.000 1.039 262 S CB -0.555 62.773 63.200 0.215 0.000 0.856 262 S HN 0.608 nan 8.310 nan 0.000 0.465 263 R N 1.474 122.041 120.500 0.111 0.000 2.193 263 R HA 0.018 4.362 4.340 0.006 0.000 0.229 263 R C 0.996 177.433 176.300 0.228 0.000 1.110 263 R CA 1.084 57.261 56.100 0.129 0.000 0.988 263 R CB -0.400 29.940 30.300 0.067 0.000 0.871 263 R HN 0.282 nan 8.270 nan 0.000 0.458 264 K N 1.363 121.877 120.400 0.189 0.000 2.577 264 K HA 0.227 4.551 4.320 0.006 0.000 0.210 264 K C -0.825 175.985 176.600 0.350 0.000 1.048 264 K CA -0.184 56.214 56.287 0.184 0.000 1.188 264 K CB 1.147 33.614 32.500 -0.056 0.000 0.910 264 K HN -0.060 nan 8.250 nan 0.000 0.483 265 V N 0.870 121.033 119.914 0.415 0.000 2.735 265 V HA 0.426 4.550 4.120 0.006 0.000 0.310 265 V C -0.425 175.862 176.094 0.321 0.000 1.061 265 V CA -0.933 61.589 62.300 0.370 0.000 0.913 265 V CB 2.065 34.095 31.823 0.344 0.000 1.005 265 V HN 0.131 nan 8.190 nan 0.000 0.428 266 K N 3.253 123.795 120.400 0.238 0.000 2.568 266 K HA 0.502 4.826 4.320 0.006 0.000 0.273 266 K C -3.009 173.649 176.600 0.096 0.000 0.951 266 K CA -1.730 54.601 56.287 0.075 0.000 0.854 266 K CB 2.953 35.332 32.500 -0.203 0.000 1.424 266 K HN 0.338 nan 8.250 nan 0.000 0.427 267 P HA -0.003 nan 4.420 nan 0.000 0.271 267 P C -1.188 176.142 177.300 0.050 0.000 1.238 267 P CA 0.169 63.313 63.100 0.073 0.000 0.794 267 P CB 0.395 32.122 31.700 0.044 0.000 0.959 268 D N 0.739 121.176 120.400 0.062 0.000 2.375 268 D HA 0.223 4.867 4.640 0.006 0.000 0.241 268 D C -0.821 175.506 176.300 0.045 0.000 1.361 268 D CA -0.525 53.508 54.000 0.055 0.000 0.995 268 D CB 0.007 40.859 40.800 0.087 0.000 1.312 268 D HN 0.035 nan 8.370 nan 0.000 0.576 269 I N 0.000 120.587 120.570 0.028 0.000 2.984 269 I HA 0.000 4.174 4.170 0.006 0.000 0.288 269 I CA 0.000 61.314 61.300 0.024 0.000 1.566 269 I CB 0.000 38.008 38.000 0.013 0.000 1.214 269 I HN 0.000 nan 8.210 nan 0.000 0.494