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 1a5v_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 0.001 0.000 0.244 54 G C 0.000 174.904 174.900 0.007 0.000 0.946 54 G CA 0.000 45.104 45.100 0.007 0.000 0.502 55 L N 1.239 122.466 121.223 0.008 0.000 2.296 55 L HA 0.887 5.227 4.340 0.001 0.000 0.286 55 L C 0.845 177.721 176.870 0.010 0.000 1.023 55 L CA 0.085 54.930 54.840 0.008 0.000 0.812 55 L CB 0.602 42.665 42.059 0.007 0.000 1.223 55 L HN 1.086 nan 8.230 nan 0.000 0.421 56 G N 3.989 112.796 108.800 0.011 0.000 2.682 56 G HA2 0.760 4.720 3.960 0.001 0.000 0.303 56 G HA3 0.760 4.720 3.960 0.001 0.000 0.303 56 G C -2.954 171.955 174.900 0.016 0.000 1.341 56 G CA -0.478 44.631 45.100 0.015 0.000 0.784 56 G HN 0.415 nan 8.290 nan 0.000 0.497 57 P HA 0.596 nan 4.420 nan 0.000 0.284 57 P C -0.443 176.871 177.300 0.023 0.000 1.258 57 P CA -0.708 62.406 63.100 0.023 0.000 0.824 57 P CB 1.094 32.812 31.700 0.030 0.000 1.038 58 L N 1.418 122.652 121.223 0.018 0.000 2.439 58 L HA 0.108 4.448 4.340 0.001 0.000 0.269 58 L C 1.088 177.972 176.870 0.022 0.000 1.179 58 L CA -0.245 54.601 54.840 0.010 0.000 0.828 58 L CB 0.174 42.232 42.059 -0.001 0.000 1.106 58 L HN 0.319 nan 8.230 nan 0.000 0.467 59 Q N 4.423 124.227 119.800 0.006 0.000 2.534 59 Q HA 0.351 4.691 4.340 0.001 0.000 0.223 59 Q C -0.846 175.128 176.000 -0.043 0.000 1.239 59 Q CA 0.217 56.031 55.803 0.019 0.000 0.936 59 Q CB 0.118 28.852 28.738 -0.008 0.000 1.457 59 Q HN 0.423 nan 8.270 nan 0.000 0.547 60 I N 2.358 122.959 120.570 0.052 0.000 2.465 60 I HA 0.350 4.520 4.170 0.001 0.000 0.291 60 I C -0.584 175.686 176.117 0.255 0.000 1.014 60 I CA -0.872 60.451 61.300 0.039 0.000 1.093 60 I CB 1.416 39.435 38.000 0.032 0.000 1.267 60 I HN 0.274 nan 8.210 nan 0.000 0.431 61 W N 4.026 125.309 121.300 -0.029 0.000 2.509 61 W HA 0.543 5.203 4.660 0.000 0.000 0.351 61 W C -0.312 176.213 176.519 0.009 0.000 1.107 61 W CA -0.888 56.455 57.345 -0.005 0.000 1.264 61 W CB 0.855 30.311 29.460 -0.007 0.000 1.312 61 W HN 0.336 nan 8.180 nan 0.000 0.608 62 Q N 0.767 120.716 119.800 0.248 0.000 2.353 62 Q HA 0.603 4.943 4.340 0.001 0.000 0.268 62 Q C -0.753 175.340 176.000 0.154 0.000 1.045 62 Q CA -0.510 55.385 55.803 0.153 0.000 0.811 62 Q CB 2.612 31.402 28.738 0.086 0.000 1.305 62 Q HN 0.192 nan 8.270 nan 0.000 0.447 63 T N 1.391 116.024 114.554 0.131 0.000 2.876 63 T HA 0.537 4.887 4.350 0.001 0.000 0.289 63 T C -1.280 173.415 174.700 -0.008 0.000 1.014 63 T CA -0.582 61.584 62.100 0.109 0.000 0.986 63 T CB 1.585 70.667 68.868 0.356 0.000 1.021 63 T HN 0.521 nan 8.240 nan 0.000 0.458 64 D N 0.120 120.528 120.400 0.013 0.000 2.615 64 D HA 0.567 5.207 4.640 0.001 0.000 0.267 64 D C -1.670 174.643 176.300 0.021 0.000 1.236 64 D CA -0.575 53.520 54.000 0.158 0.000 0.839 64 D CB 1.378 42.258 40.800 0.133 0.000 1.380 64 D HN 0.294 nan 8.370 nan 0.000 0.433 65 F N 0.283 120.325 119.950 0.154 0.000 2.480 65 F HA 0.593 5.120 4.527 0.001 0.000 0.329 65 F C 0.579 176.530 175.800 0.251 0.000 1.091 65 F CA -0.307 57.773 58.000 0.133 0.000 0.972 65 F CB 2.405 41.405 39.000 0.000 0.000 1.150 65 F HN 0.024 nan 8.300 nan 0.000 0.467 66 T N 3.807 118.645 114.554 0.472 0.000 2.909 66 T HA 0.540 4.890 4.350 0.001 0.000 0.299 66 T C -1.818 172.949 174.700 0.111 0.000 1.073 66 T CA -0.578 61.690 62.100 0.280 0.000 0.999 66 T CB 1.070 70.010 68.868 0.119 0.000 1.098 66 T HN 0.434 nan 8.240 nan 0.000 0.477 67 L N 3.858 124.950 121.223 -0.218 0.000 2.292 67 L HA 0.777 5.117 4.340 0.001 0.000 0.284 67 L C -0.487 176.192 176.870 -0.319 0.000 1.065 67 L CA -0.141 54.324 54.840 -0.625 0.000 0.806 67 L CB 1.115 42.640 42.059 -0.890 0.000 1.175 67 L HN 0.701 nan 8.230 nan 0.000 0.431 68 E N 6.460 126.487 120.200 -0.288 0.000 2.460 68 E HA 0.457 4.808 4.350 0.001 0.000 0.249 68 E C -2.404 174.095 176.600 -0.168 0.000 0.962 68 E CA -2.146 54.154 56.400 -0.166 0.000 0.787 68 E CB 1.480 31.124 29.700 -0.093 0.000 1.341 68 E HN 0.370 nan 8.360 nan 0.000 0.407 69 P HA -0.069 nan 4.420 nan 0.000 0.222 69 P C 0.745 177.988 177.300 -0.095 0.000 1.147 69 P CA 0.757 63.776 63.100 -0.135 0.000 0.790 69 P CB 0.250 31.881 31.700 -0.115 0.000 0.780 70 R N -1.100 119.354 120.500 -0.077 0.000 2.241 70 R HA 0.031 4.371 4.340 0.001 0.000 0.224 70 R C 1.364 177.620 176.300 -0.075 0.000 1.101 70 R CA 0.868 56.931 56.100 -0.061 0.000 0.995 70 R CB -0.338 29.940 30.300 -0.037 0.000 0.870 70 R HN 0.227 nan 8.270 nan 0.000 0.463 71 M N -0.156 119.397 119.600 -0.078 0.000 2.404 71 M HA 0.223 4.703 4.480 0.001 0.000 0.271 71 M C 0.148 176.406 176.300 -0.071 0.000 1.128 71 M CA -0.246 55.011 55.300 -0.073 0.000 0.982 71 M CB 0.451 33.017 32.600 -0.056 0.000 1.445 71 M HN -0.069 nan 8.290 nan 0.000 0.495 72 A N 2.445 125.218 122.820 -0.079 0.000 2.483 72 A HA 0.242 4.563 4.320 0.001 0.000 0.238 72 A C -1.098 176.454 177.584 -0.054 0.000 1.070 72 A CA -0.652 51.346 52.037 -0.066 0.000 0.770 72 A CB -0.288 18.670 19.000 -0.070 0.000 1.008 72 A HN 0.218 nan 8.150 nan 0.000 0.497 73 P HA -0.038 nan 4.420 nan 0.000 0.231 73 P C 0.211 177.516 177.300 0.009 0.000 1.168 73 P CA 0.776 63.867 63.100 -0.015 0.000 0.779 73 P CB 0.203 31.899 31.700 -0.006 0.000 0.844 74 R N 0.895 121.398 120.500 0.005 0.000 3.570 74 R HA 0.214 4.554 4.340 0.001 0.000 0.233 74 R C 0.881 177.199 176.300 0.029 0.000 1.492 74 R CA 0.021 56.146 56.100 0.042 0.000 1.504 74 R CB -0.225 30.086 30.300 0.018 0.000 1.314 74 R HN 0.174 nan 8.270 nan 0.000 0.687 75 S N -0.962 114.735 115.700 -0.006 0.000 2.575 75 S HA 0.057 4.527 4.470 0.001 0.000 0.215 75 S C 0.071 174.573 174.600 -0.164 0.000 0.966 75 S CA -0.598 57.531 58.200 -0.119 0.000 0.911 75 S CB 0.069 63.136 63.200 -0.220 0.000 0.780 75 S HN 0.430 nan 8.310 nan 0.000 0.514 76 W N 2.273 123.616 121.300 0.072 0.000 2.342 76 W HA 0.545 5.206 4.660 0.000 0.000 0.310 76 W C -0.542 176.123 176.519 0.244 0.000 1.128 76 W CA -0.910 56.531 57.345 0.160 0.000 1.322 76 W CB 0.586 30.126 29.460 0.134 0.000 1.251 76 W HN 0.083 nan 8.180 nan 0.000 0.439 77 L N 4.611 126.082 121.223 0.412 0.000 2.264 77 L HA 0.604 4.945 4.340 0.001 0.000 0.289 77 L C 0.546 177.440 176.870 0.040 0.000 1.044 77 L CA -0.945 54.016 54.840 0.201 0.000 0.807 77 L CB 0.751 42.852 42.059 0.069 0.000 1.192 77 L HN 0.408 nan 8.230 nan 0.000 0.425 78 A N 4.376 127.048 122.820 -0.248 0.000 2.289 78 A HA 0.685 5.005 4.320 0.001 0.000 0.298 78 A C -0.354 176.792 177.584 -0.730 0.000 1.208 78 A CA -0.377 51.044 52.037 -1.028 0.000 0.845 78 A CB 0.824 18.889 19.000 -1.558 0.000 1.125 78 A HN 0.456 nan 8.150 nan 0.000 0.517 79 V N 2.446 122.029 119.914 -0.551 0.000 2.588 79 V HA 0.567 4.688 4.120 0.001 0.000 0.304 79 V C 0.023 176.048 176.094 -0.115 0.000 1.042 79 V CA -0.359 61.809 62.300 -0.220 0.000 0.877 79 V CB 1.985 33.745 31.823 -0.105 0.000 0.996 79 V HN 0.910 nan 8.190 nan 0.000 0.425 80 T N 3.974 118.539 114.554 0.018 0.000 2.812 80 T HA 0.579 4.929 4.350 0.001 0.000 0.282 80 T C -0.561 174.068 174.700 -0.119 0.000 0.990 80 T CA -0.333 61.778 62.100 0.019 0.000 0.960 80 T CB 1.650 70.523 68.868 0.008 0.000 0.948 80 T HN 0.363 nan 8.240 nan 0.000 0.438 81 V N 3.581 123.444 119.914 -0.084 0.000 2.398 81 V HA 0.337 4.457 4.120 0.001 0.000 0.286 81 V C 0.052 176.078 176.094 -0.114 0.000 1.026 81 V CA -0.934 61.307 62.300 -0.098 0.000 0.868 81 V CB 1.661 33.468 31.823 -0.027 0.000 0.982 81 V HN 0.793 nan 8.190 nan 0.000 0.443 82 D N 3.624 123.917 120.400 -0.179 0.000 2.336 82 D HA 0.077 4.717 4.640 0.001 0.000 0.249 82 D C 1.482 177.815 176.300 0.056 0.000 1.213 82 D CA 0.209 54.182 54.000 -0.044 0.000 0.870 82 D CB 1.755 42.510 40.800 -0.076 0.000 1.076 82 D HN 0.748 nan 8.370 nan 0.000 0.483 83 T N 1.245 115.870 114.554 0.117 0.000 2.962 83 T HA -0.073 4.277 4.350 0.001 0.000 0.270 83 T C 1.729 176.470 174.700 0.067 0.000 1.088 83 T CA 0.879 63.025 62.100 0.077 0.000 1.127 83 T CB 0.003 68.919 68.868 0.079 0.000 0.883 83 T HN 0.294 nan 8.240 nan 0.000 0.493 84 A N 1.970 124.843 122.820 0.089 0.000 1.929 84 A HA 0.098 4.418 4.320 0.001 0.000 0.216 84 A C 2.565 180.179 177.584 0.051 0.000 1.176 84 A CA 1.612 53.690 52.037 0.069 0.000 0.628 84 A CB -0.542 18.508 19.000 0.083 0.000 0.816 84 A HN 0.731 nan 8.150 nan 0.000 0.444 85 S N -3.696 112.031 115.700 0.045 0.000 2.540 85 S HA 0.294 4.764 4.470 0.001 0.000 0.222 85 S C 0.754 175.359 174.600 0.008 0.000 1.008 85 S CA 0.899 59.114 58.200 0.025 0.000 0.939 85 S CB 0.211 63.423 63.200 0.020 0.000 0.865 85 S HN 0.665 nan 8.310 nan 0.000 0.499 86 S N 0.409 116.111 115.700 0.004 0.000 3.261 86 S HA -0.172 4.298 4.470 0.001 0.000 0.287 86 S C 0.580 175.151 174.600 -0.048 0.000 1.281 86 S CA 0.505 58.700 58.200 -0.009 0.000 1.053 86 S CB -2.072 61.136 63.200 0.012 0.000 1.251 86 S HN 1.350 nan 8.310 nan 0.000 0.659 87 A N 0.311 123.086 122.820 -0.076 0.000 2.483 87 A HA 0.557 4.877 4.320 0.001 0.000 0.238 87 A C 0.172 177.665 177.584 -0.153 0.000 1.070 87 A CA 0.400 52.358 52.037 -0.132 0.000 0.770 87 A CB 0.179 19.099 19.000 -0.133 0.000 1.008 87 A HN 0.535 nan 8.150 nan 0.000 0.497 88 I N 1.833 122.305 120.570 -0.162 0.000 2.436 88 I HA 0.379 4.549 4.170 0.001 0.000 0.289 88 I C -0.777 175.259 176.117 -0.135 0.000 1.010 88 I CA -0.599 60.617 61.300 -0.140 0.000 1.098 88 I CB 2.085 40.023 38.000 -0.103 0.000 1.266 88 I HN 0.302 nan 8.210 nan 0.000 0.434 89 V N 6.942 126.778 119.914 -0.130 0.000 2.495 89 V HA 0.532 4.652 4.120 0.001 0.000 0.298 89 V C -0.536 175.583 176.094 0.042 0.000 1.031 89 V CA -0.733 61.519 62.300 -0.080 0.000 0.871 89 V CB 2.289 34.004 31.823 -0.180 0.000 0.988 89 V HN 0.469 nan 8.190 nan 0.000 0.432 90 V N 5.139 125.083 119.914 0.050 0.000 2.709 90 V HA 0.904 5.025 4.120 0.001 0.000 0.308 90 V C -0.206 175.940 176.094 0.086 0.000 1.062 90 V CA 0.123 62.463 62.300 0.067 0.000 0.901 90 V CB 2.590 34.416 31.823 0.005 0.000 1.003 90 V HN 1.084 nan 8.190 nan 0.000 0.425 91 T N 3.408 118.035 114.554 0.123 0.000 2.901 91 T HA 0.709 5.059 4.350 0.001 0.000 0.293 91 T C -0.822 173.837 174.700 -0.068 0.000 1.084 91 T CA -0.802 61.335 62.100 0.063 0.000 1.008 91 T CB 1.905 70.903 68.868 0.216 0.000 1.170 91 T HN 1.029 nan 8.240 nan 0.000 0.509 92 Q N 0.601 120.242 119.800 -0.265 0.000 2.345 92 Q HA 0.625 4.965 4.340 0.001 0.000 0.268 92 Q C -1.402 174.277 176.000 -0.536 0.000 1.054 92 Q CA -1.033 54.636 55.803 -0.225 0.000 0.835 92 Q CB 1.802 30.492 28.738 -0.080 0.000 1.339 92 Q HN 0.803 nan 8.270 nan 0.000 0.447 93 H N 0.858 120.034 119.070 0.177 0.000 2.961 93 H HA 0.261 4.818 4.556 0.001 0.000 0.371 93 H C 0.250 175.693 175.328 0.192 0.000 1.190 93 H CA -0.377 55.775 56.048 0.174 0.000 1.138 93 H CB 2.378 32.268 29.762 0.213 0.000 1.816 93 H HN 0.978 nan 8.280 nan 0.000 0.551 94 G N 0.793 109.726 108.800 0.222 0.000 2.494 94 G HA2 -0.026 3.934 3.960 0.001 0.000 0.216 94 G HA3 -0.026 3.934 3.960 0.001 0.000 0.216 94 G C 0.563 175.598 174.900 0.225 0.000 1.140 94 G CA 0.297 45.510 45.100 0.188 0.000 0.801 94 G HN 0.245 nan 8.290 nan 0.000 0.536 95 R N -0.957 119.590 120.500 0.078 0.000 2.774 95 R HA 0.393 4.734 4.340 0.001 0.000 0.272 95 R C -1.502 174.438 176.300 -0.600 0.000 1.000 95 R CA -0.699 55.284 56.100 -0.195 0.000 0.906 95 R CB 1.805 32.004 30.300 -0.168 0.000 1.227 95 R HN -0.104 nan 8.270 nan 0.000 0.468 96 V N 2.485 121.740 119.914 -1.097 0.000 2.222 96 V HA 0.160 4.281 4.120 0.001 0.000 0.253 96 V C 0.515 176.022 176.094 -0.977 0.000 1.210 96 V CA -0.119 61.291 62.300 -1.483 0.000 1.079 96 V CB 0.078 30.701 31.823 -2.001 0.000 1.265 96 V HN 0.868 nan 8.190 nan 0.000 0.494 97 T N -0.346 113.768 114.554 -0.733 0.000 2.940 97 T HA 0.362 4.712 4.350 0.001 0.000 0.288 97 T C 1.225 175.631 174.700 -0.490 0.000 1.045 97 T CA -0.237 61.557 62.100 -0.510 0.000 1.018 97 T CB 1.839 70.496 68.868 -0.352 0.000 1.151 97 T HN 0.174 nan 8.240 nan 0.000 0.529 98 S N 0.127 115.607 115.700 -0.367 0.000 2.370 98 S HA -0.118 4.352 4.470 0.001 0.000 0.226 98 S C 2.110 176.501 174.600 -0.349 0.000 1.033 98 S CA 1.261 59.277 58.200 -0.306 0.000 1.011 98 S CB -0.598 62.497 63.200 -0.176 0.000 0.852 98 S HN 0.575 nan 8.310 nan 0.000 0.457 99 V N 1.739 121.445 119.914 -0.346 0.000 2.427 99 V HA -0.165 3.956 4.120 0.001 0.000 0.248 99 V C 2.567 178.286 176.094 -0.624 0.000 1.051 99 V CA 1.538 63.560 62.300 -0.462 0.000 1.048 99 V CB -1.151 30.448 31.823 -0.374 0.000 0.666 99 V HN 0.539 nan 8.190 nan 0.000 0.456 100 A N 0.131 122.664 122.820 -0.478 0.000 1.877 100 A HA -0.107 4.213 4.320 0.001 0.000 0.216 100 A C 2.461 179.733 177.584 -0.520 0.000 1.186 100 A CA 1.995 53.748 52.037 -0.473 0.000 0.620 100 A CB -0.816 17.898 19.000 -0.478 0.000 0.822 100 A HN 0.552 nan 8.150 nan 0.000 0.443 101 A N -0.579 121.953 122.820 -0.480 0.000 1.883 101 A HA -0.266 4.054 4.320 0.001 0.000 0.217 101 A C 2.132 179.237 177.584 -0.798 0.000 1.186 101 A CA 1.903 53.548 52.037 -0.653 0.000 0.624 101 A CB -0.657 17.940 19.000 -0.671 0.000 0.822 101 A HN 0.662 nan 8.150 nan 0.000 0.444 102 Q N -1.481 117.912 119.800 -0.680 0.000 2.084 102 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 102 Q C 2.112 177.895 176.000 -0.362 0.000 0.978 102 Q CA 1.587 56.853 55.803 -0.894 0.000 0.844 102 Q CB -0.288 27.817 28.738 -1.055 0.000 0.898 102 Q HN 0.779 nan 8.270 nan 0.000 0.426 103 H N -0.910 118.040 119.070 -0.201 0.000 2.387 103 H HA -0.127 4.429 4.556 0.001 0.000 0.299 103 H C 1.921 177.288 175.328 0.065 0.000 1.090 103 H CA 1.712 57.775 56.048 0.025 0.000 1.332 103 H CB -0.484 29.342 29.762 0.106 0.000 1.386 103 H HN 0.400 nan 8.280 nan 0.000 0.516 104 H N -0.125 118.958 119.070 0.021 0.000 2.293 104 H HA -0.171 4.385 4.556 0.001 0.000 0.300 104 H C 1.766 177.126 175.328 0.054 0.000 1.082 104 H CA 1.937 57.971 56.048 -0.023 0.000 1.308 104 H CB -0.380 29.197 29.762 -0.309 0.000 1.375 104 H HN 0.218 nan 8.280 nan 0.000 0.495 105 W N 0.783 121.982 121.300 -0.168 0.000 2.342 105 W HA -0.054 4.606 4.660 0.001 0.000 0.297 105 W C 2.803 179.351 176.519 0.050 0.000 1.213 105 W CA 1.431 58.730 57.345 -0.076 0.000 1.251 105 W CB -1.255 28.189 29.460 -0.026 0.000 1.136 105 W HN 0.455 nan 8.180 nan 0.000 0.526 106 A N 0.064 123.098 122.820 0.357 0.000 1.940 106 A HA -0.201 4.120 4.320 0.001 0.000 0.219 106 A C 2.042 179.735 177.584 0.182 0.000 1.176 106 A CA 2.584 54.841 52.037 0.366 0.000 0.631 106 A CB -1.078 18.204 19.000 0.470 0.000 0.814 106 A HN 0.229 nan 8.150 nan 0.000 0.446 107 T N 0.047 114.662 114.554 0.102 0.000 2.770 107 T HA 0.070 4.421 4.350 0.001 0.000 0.263 107 T C 2.267 176.957 174.700 -0.016 0.000 1.039 107 T CA 1.395 63.514 62.100 0.032 0.000 1.142 107 T CB -0.434 68.435 68.868 0.001 0.000 0.868 107 T HN 0.588 nan 8.240 nan 0.000 0.435 108 A N 1.155 123.916 122.820 -0.099 0.000 1.933 108 A HA -0.030 4.291 4.320 0.001 0.000 0.218 108 A C 2.265 179.909 177.584 0.100 0.000 1.175 108 A CA 1.228 53.169 52.037 -0.160 0.000 0.628 108 A CB -0.825 17.942 19.000 -0.388 0.000 0.814 108 A HN 0.519 nan 8.150 nan 0.000 0.444 109 I N -0.341 120.376 120.570 0.245 0.000 2.286 109 I HA -0.267 3.904 4.170 0.001 0.000 0.248 109 I C 2.896 179.081 176.117 0.113 0.000 1.115 109 I CA 0.979 62.392 61.300 0.188 0.000 1.392 109 I CB -0.223 37.662 38.000 -0.192 0.000 1.065 109 I HN 0.359 nan 8.210 nan 0.000 0.418 110 A N 0.002 122.876 122.820 0.091 0.000 1.969 110 A HA -0.110 4.210 4.320 0.001 0.000 0.218 110 A C 2.359 179.986 177.584 0.072 0.000 1.169 110 A CA 1.546 53.636 52.037 0.088 0.000 0.635 110 A CB -0.607 18.443 19.000 0.084 0.000 0.810 110 A HN 0.261 nan 8.150 nan 0.000 0.445 111 V N -0.881 119.064 119.914 0.052 0.000 2.500 111 V HA -0.009 4.111 4.120 0.001 0.000 0.243 111 V C 2.152 178.273 176.094 0.045 0.000 1.039 111 V CA 1.475 63.794 62.300 0.030 0.000 1.053 111 V CB -0.273 31.541 31.823 -0.016 0.000 0.695 111 V HN 0.524 nan 8.190 nan 0.000 0.463 112 L N -0.809 120.459 121.223 0.075 0.000 2.609 112 L HA 0.559 4.899 4.340 0.001 0.000 0.230 112 L C 1.076 178.076 176.870 0.215 0.000 1.087 112 L CA 0.680 55.596 54.840 0.127 0.000 0.874 112 L CB 0.192 42.303 42.059 0.086 0.000 1.114 112 L HN 0.509 nan 8.230 nan 0.000 0.488 113 G N 0.944 109.868 108.800 0.208 0.000 2.655 113 G HA2 -0.210 3.751 3.960 0.001 0.000 0.680 113 G HA3 -0.210 3.751 3.960 0.001 0.000 0.680 113 G C -0.652 174.319 174.900 0.118 0.000 1.302 113 G CA -0.784 44.406 45.100 0.149 0.000 0.872 113 G HN 0.113 nan 8.290 nan 0.000 0.540 114 R N 1.410 121.903 120.500 -0.012 0.000 2.267 114 R HA 0.451 4.791 4.340 0.001 0.000 0.319 114 R C -1.533 174.580 176.300 -0.312 0.000 1.067 114 R CA -1.071 54.914 56.100 -0.191 0.000 0.936 114 R CB 0.636 30.893 30.300 -0.071 0.000 1.006 114 R HN 0.501 nan 8.270 nan 0.000 0.452 115 P HA 0.128 nan 4.420 nan 0.000 0.276 115 P C -0.421 176.602 177.300 -0.461 0.000 1.261 115 P CA -0.469 62.191 63.100 -0.732 0.000 0.800 115 P CB 1.032 31.747 31.700 -1.642 0.000 1.066 116 K N -0.324 119.885 120.400 -0.318 0.000 2.116 116 K HA 0.226 4.547 4.320 0.001 0.000 0.203 116 K C 0.927 177.392 176.600 -0.225 0.000 1.052 116 K CA 0.939 57.100 56.287 -0.210 0.000 0.952 116 K CB -0.327 32.096 32.500 -0.128 0.000 0.729 116 K HN 0.650 nan 8.250 nan 0.000 0.446 117 A N 0.549 123.211 122.820 -0.263 0.000 2.594 117 A HA 0.694 5.015 4.320 0.001 0.000 0.295 117 A C -1.305 176.141 177.584 -0.231 0.000 1.071 117 A CA -0.703 51.212 52.037 -0.204 0.000 0.685 117 A CB 1.284 20.222 19.000 -0.103 0.000 1.285 117 A HN 0.075 nan 8.150 nan 0.000 0.405 118 I N 1.166 121.633 120.570 -0.172 0.000 2.436 118 I HA 0.349 4.519 4.170 0.001 0.000 0.289 118 I C -0.185 175.979 176.117 0.077 0.000 1.010 118 I CA -0.417 60.832 61.300 -0.085 0.000 1.098 118 I CB 2.196 40.010 38.000 -0.310 0.000 1.266 118 I HN 0.563 nan 8.210 nan 0.000 0.434 119 K N 4.700 125.153 120.400 0.090 0.000 2.211 119 K HA 0.544 4.864 4.320 0.001 0.000 0.275 119 K C -0.231 176.396 176.600 0.045 0.000 1.024 119 K CA -0.365 55.964 56.287 0.070 0.000 0.887 119 K CB 1.587 34.114 32.500 0.046 0.000 1.084 119 K HN 0.741 nan 8.250 nan 0.000 0.463 120 T N -0.987 113.582 114.554 0.026 0.000 2.864 120 T HA 0.345 4.696 4.350 0.001 0.000 0.289 120 T C -0.250 174.442 174.700 -0.014 0.000 1.082 120 T CA -1.062 60.955 62.100 -0.138 0.000 1.009 120 T CB 1.242 69.755 68.868 -0.592 0.000 1.234 120 T HN 0.520 nan 8.240 nan 0.000 0.526 121 D N -0.234 120.192 120.400 0.044 0.000 2.425 121 D HA 0.180 4.821 4.640 0.001 0.000 0.274 121 D C 0.364 176.790 176.300 0.210 0.000 1.242 121 D CA -0.774 53.303 54.000 0.128 0.000 1.060 121 D CB 0.022 40.917 40.800 0.159 0.000 1.112 121 D HN 0.611 nan 8.370 nan 0.000 0.561 122 N N -1.117 117.693 118.700 0.183 0.000 2.295 122 N HA 0.162 4.902 4.740 0.001 0.000 0.221 122 N C 0.212 175.837 175.510 0.192 0.000 1.129 122 N CA -0.344 52.815 53.050 0.181 0.000 0.836 122 N CB 0.290 38.838 38.487 0.101 0.000 1.040 122 N HN 0.504 nan 8.380 nan 0.000 0.494 123 G N 0.535 109.494 108.800 0.265 0.000 2.391 123 G HA2 -0.095 3.865 3.960 0.001 0.000 0.234 123 G HA3 -0.095 3.865 3.960 0.001 0.000 0.234 123 G C 1.091 176.016 174.900 0.042 0.000 1.284 123 G CA -0.157 45.010 45.100 0.113 0.000 0.873 123 G HN 0.261 nan 8.290 nan 0.000 0.549 124 S N 0.298 115.950 115.700 -0.080 0.000 2.402 124 S HA -0.253 4.218 4.470 0.001 0.000 0.229 124 S C 2.485 176.998 174.600 -0.145 0.000 1.021 124 S CA 1.530 59.681 58.200 -0.081 0.000 0.974 124 S CB -1.033 62.102 63.200 -0.108 0.000 0.800 124 S HN 1.217 nan 8.310 nan 0.000 0.484 125 C N -0.149 118.941 119.300 -0.349 0.000 2.409 125 C HA 0.130 4.590 4.460 0.001 0.000 0.284 125 C C 2.027 176.844 174.990 -0.288 0.000 1.354 125 C CA -0.125 58.623 59.018 -0.450 0.000 1.787 125 C CB -2.110 25.162 27.740 -0.779 0.000 1.900 125 C HN 0.446 nan 8.230 nan 0.000 0.520 126 F N 2.130 122.090 119.950 0.017 0.000 2.656 126 F HA 0.145 4.672 4.527 0.001 0.000 0.291 126 F C 2.539 178.478 175.800 0.231 0.000 1.122 126 F CA 1.305 59.392 58.000 0.145 0.000 1.427 126 F CB -0.818 38.326 39.000 0.240 0.000 1.125 126 F HN 0.369 nan 8.300 nan 0.000 0.583 127 T N -3.000 111.750 114.554 0.326 0.000 3.054 127 T HA 0.160 4.510 4.350 0.001 0.000 0.255 127 T C 0.885 175.681 174.700 0.160 0.000 1.035 127 T CA 0.155 62.412 62.100 0.261 0.000 0.941 127 T CB -0.701 68.282 68.868 0.191 0.000 1.026 127 T HN 0.085 nan 8.240 nan 0.000 0.533 128 S N 0.923 116.691 115.700 0.113 0.000 2.580 128 S HA 0.276 4.747 4.470 0.001 0.000 0.266 128 S C 1.330 175.989 174.600 0.098 0.000 1.354 128 S CA -0.769 57.472 58.200 0.068 0.000 1.008 128 S CB 1.111 64.320 63.200 0.015 0.000 0.898 128 S HN 0.135 nan 8.310 nan 0.000 0.555 129 K N 0.640 121.084 120.400 0.074 0.000 2.057 129 K HA -0.102 4.218 4.320 0.001 0.000 0.207 129 K C 2.470 179.134 176.600 0.106 0.000 1.049 129 K CA 1.519 57.857 56.287 0.085 0.000 0.931 129 K CB -0.865 31.672 32.500 0.060 0.000 0.714 129 K HN 0.714 nan 8.250 nan 0.000 0.440 130 S N 0.032 115.785 115.700 0.089 0.000 2.365 130 S HA -0.158 4.312 4.470 0.001 0.000 0.225 130 S C 1.836 176.547 174.600 0.184 0.000 1.039 130 S CA 2.295 60.562 58.200 0.112 0.000 1.033 130 S CB -0.290 62.943 63.200 0.055 0.000 0.887 130 S HN 0.404 nan 8.310 nan 0.000 0.447 131 T N 1.714 116.369 114.554 0.169 0.000 2.904 131 T HA 0.081 4.431 4.350 0.001 0.000 0.267 131 T C 1.949 176.835 174.700 0.310 0.000 1.059 131 T CA 0.775 63.028 62.100 0.254 0.000 1.137 131 T CB -0.168 68.833 68.868 0.222 0.000 0.879 131 T HN 0.388 nan 8.240 nan 0.000 0.467 132 R N 0.822 121.466 120.500 0.240 0.000 2.081 132 R HA -0.101 4.240 4.340 0.001 0.000 0.235 132 R C 2.548 178.973 176.300 0.208 0.000 1.131 132 R CA 1.483 57.714 56.100 0.220 0.000 0.960 132 R CB -0.190 30.215 30.300 0.174 0.000 0.856 132 R HN 0.295 nan 8.270 nan 0.000 0.436 133 E N 0.043 120.364 120.200 0.203 0.000 2.106 133 E HA -0.199 4.151 4.350 0.001 0.000 0.192 133 E C 1.601 178.348 176.600 0.245 0.000 0.984 133 E CA 1.110 57.617 56.400 0.179 0.000 0.806 133 E CB -0.301 29.485 29.700 0.144 0.000 0.750 133 E HN 0.370 nan 8.360 nan 0.000 0.458 134 W N 0.513 121.899 121.300 0.144 0.000 2.358 134 W HA -0.111 4.549 4.660 0.001 0.000 0.303 134 W C 1.709 178.378 176.519 0.250 0.000 1.208 134 W CA 1.674 59.148 57.345 0.216 0.000 1.274 134 W CB -0.165 29.452 29.460 0.262 0.000 1.138 134 W HN 0.105 nan 8.180 nan 0.000 0.515 135 L N 0.189 121.726 121.223 0.523 0.000 2.093 135 L HA -0.165 4.175 4.340 0.001 0.000 0.208 135 L C 2.667 179.602 176.870 0.108 0.000 1.085 135 L CA 1.251 56.254 54.840 0.271 0.000 0.755 135 L CB -1.201 40.941 42.059 0.139 0.000 0.904 135 L HN 0.087 nan 8.230 nan 0.000 0.435 136 A N 0.096 122.976 122.820 0.099 0.000 1.930 136 A HA -0.223 4.097 4.320 0.001 0.000 0.217 136 A C 2.390 179.958 177.584 -0.027 0.000 1.175 136 A CA 1.489 53.547 52.037 0.035 0.000 0.627 136 A CB -0.517 18.509 19.000 0.043 0.000 0.815 136 A HN 0.336 nan 8.150 nan 0.000 0.443 137 R N -1.658 118.804 120.500 -0.065 0.000 2.117 137 R HA -0.210 4.131 4.340 0.001 0.000 0.243 137 R C 1.667 177.774 176.300 -0.320 0.000 1.143 137 R CA 2.037 58.011 56.100 -0.209 0.000 0.968 137 R CB -0.336 29.793 30.300 -0.284 0.000 0.863 137 R HN 0.685 nan 8.270 nan 0.000 0.444 138 W N -0.622 120.476 121.300 -0.337 0.000 3.003 138 W HA 0.261 4.921 4.660 0.000 0.000 0.257 138 W C 1.074 177.458 176.519 -0.225 0.000 1.308 138 W CA 0.760 57.903 57.345 -0.338 0.000 1.529 138 W CB 0.462 29.625 29.460 -0.496 0.000 1.115 138 W HN 0.399 nan 8.180 nan 0.000 0.659 139 G N 1.188 109.996 108.800 0.013 0.000 2.182 139 G HA2 -0.305 3.655 3.960 0.001 0.000 0.248 139 G HA3 -0.305 3.655 3.960 0.001 0.000 0.248 139 G C -0.220 174.659 174.900 -0.035 0.000 1.042 139 G CA -0.307 44.783 45.100 -0.017 0.000 0.775 139 G HN 0.188 nan 8.290 nan 0.000 0.501 140 I N 1.103 121.644 120.570 -0.047 0.000 2.321 140 I HA 0.579 4.750 4.170 0.001 0.000 0.291 140 I C 0.947 177.006 176.117 -0.097 0.000 0.998 140 I CA -0.606 60.614 61.300 -0.133 0.000 1.227 140 I CB 1.662 39.511 38.000 -0.252 0.000 1.368 140 I HN 0.305 nan 8.210 nan 0.000 0.466 141 A N 6.369 129.133 122.820 -0.094 0.000 2.425 141 A HA 0.191 4.511 4.320 0.001 0.000 0.249 141 A C -0.436 177.147 177.584 -0.002 0.000 1.084 141 A CA 0.040 52.053 52.037 -0.039 0.000 0.781 141 A CB 0.087 19.060 19.000 -0.046 0.000 1.019 141 A HN 0.869 nan 8.150 nan 0.000 0.490 142 H N 0.720 119.744 119.070 -0.077 0.000 2.529 142 H HA 0.594 5.150 4.556 0.001 0.000 0.348 142 H C -0.578 174.727 175.328 -0.037 0.000 1.079 142 H CA -0.003 56.002 56.048 -0.072 0.000 1.198 142 H CB 1.501 31.248 29.762 -0.025 0.000 1.521 142 H HN 0.776 nan 8.280 nan 0.000 0.514 143 T N 2.670 117.150 114.554 -0.124 0.000 2.804 143 T HA 0.381 4.731 4.350 0.001 0.000 0.290 143 T C -0.891 173.692 174.700 -0.196 0.000 1.099 143 T CA -0.335 61.657 62.100 -0.180 0.000 1.011 143 T CB 2.183 71.011 68.868 -0.066 0.000 1.291 143 T HN 0.648 nan 8.240 nan 0.000 0.523 144 T N -0.802 113.676 114.554 -0.127 0.000 2.669 144 T HA 0.699 5.050 4.350 0.001 0.000 0.283 144 T C 0.243 174.924 174.700 -0.032 0.000 1.019 144 T CA 0.070 62.123 62.100 -0.078 0.000 1.039 144 T CB 0.804 69.619 68.868 -0.088 0.000 1.374 144 T HN 1.005 nan 8.240 nan 0.000 0.523 145 G N 1.256 110.049 108.800 -0.012 0.000 2.554 145 G HA2 0.448 4.408 3.960 0.001 0.000 0.238 145 G HA3 0.448 4.408 3.960 0.001 0.000 0.238 145 G C 0.300 175.198 174.900 -0.004 0.000 1.259 145 G CA -0.351 44.749 45.100 0.000 0.000 0.843 145 G HN 0.890 nan 8.290 nan 0.000 0.582 146 I N 0.475 121.045 120.570 0.000 0.000 2.519 146 I HA 0.416 4.586 4.170 0.001 0.000 0.287 146 I C -1.681 174.438 176.117 0.003 0.000 1.047 146 I CA -2.019 59.281 61.300 -0.001 0.000 1.381 146 I CB 1.231 39.231 38.000 0.001 0.000 1.417 146 I HN 0.272 nan 8.210 nan 0.000 0.540 147 P HA 0.155 nan 4.420 nan 0.000 0.317 147 P C 0.449 177.752 177.300 0.005 0.000 1.316 147 P CA 0.343 63.445 63.100 0.004 0.000 0.744 147 P CB -0.063 31.638 31.700 0.002 0.000 1.521 148 G N -0.321 108.482 108.800 0.005 0.000 2.291 148 G HA2 -0.254 3.706 3.960 0.001 0.000 0.271 148 G HA3 -0.254 3.706 3.960 0.001 0.000 0.271 148 G C 0.248 175.152 174.900 0.006 0.000 1.099 148 G CA 0.281 45.384 45.100 0.005 0.000 0.919 148 G HN 0.581 nan 8.290 nan 0.000 0.496 149 N N -1.872 116.832 118.700 0.007 0.000 2.778 149 N HA -0.198 4.542 4.740 0.001 0.000 0.249 149 N C 0.752 176.268 175.510 0.010 0.000 1.069 149 N CA 1.562 54.617 53.050 0.009 0.000 0.831 149 N CB -1.241 37.251 38.487 0.008 0.000 1.142 149 N HN 0.893 nan 8.380 nan 0.000 0.573 150 S N 0.124 115.830 115.700 0.010 0.000 2.601 150 S HA 0.280 4.750 4.470 0.001 0.000 0.271 150 S C 0.709 175.318 174.600 0.015 0.000 1.305 150 S CA -0.609 57.598 58.200 0.012 0.000 1.022 150 S CB 1.781 64.988 63.200 0.010 0.000 0.940 150 S HN 0.129 nan 8.310 nan 0.000 0.525 151 Q N 0.312 120.123 119.800 0.018 0.000 2.177 151 Q HA 0.367 4.707 4.340 0.001 0.000 0.183 151 Q C 1.674 177.690 176.000 0.026 0.000 1.040 151 Q CA -0.388 55.429 55.803 0.023 0.000 1.089 151 Q CB 0.090 28.843 28.738 0.025 0.000 1.130 151 Q HN 0.799 nan 8.270 nan 0.000 0.575 152 G N 0.092 108.912 108.800 0.033 0.000 2.770 152 G HA2 -0.180 3.781 3.960 0.001 0.000 0.212 152 G HA3 -0.180 3.781 3.960 0.001 0.000 0.212 152 G C -0.447 174.473 174.900 0.033 0.000 1.357 152 G CA 0.740 45.862 45.100 0.037 0.000 0.837 152 G HN 0.483 nan 8.290 nan 0.000 0.610 153 Q N -0.956 118.867 119.800 0.038 0.000 2.483 153 Q HA 0.668 5.009 4.340 0.001 0.000 0.245 153 Q C 0.472 176.492 176.000 0.035 0.000 0.902 153 Q CA 0.054 55.878 55.803 0.035 0.000 0.767 153 Q CB 1.776 30.537 28.738 0.039 0.000 1.341 153 Q HN 0.318 nan 8.270 nan 0.000 0.453 154 A N 2.572 125.410 122.820 0.029 0.000 1.898 154 A HA -0.162 4.159 4.320 0.001 0.000 0.216 154 A C 1.701 179.300 177.584 0.025 0.000 1.181 154 A CA 1.498 53.551 52.037 0.026 0.000 0.620 154 A CB -0.311 18.701 19.000 0.021 0.000 0.819 154 A HN 0.808 nan 8.150 nan 0.000 0.442 155 M N -1.084 118.531 119.600 0.024 0.000 2.082 155 M HA -0.168 4.312 4.480 0.001 0.000 0.258 155 M C 2.178 178.490 176.300 0.020 0.000 1.069 155 M CA 1.882 57.195 55.300 0.021 0.000 1.102 155 M CB -0.458 32.156 32.600 0.024 0.000 1.336 155 M HN 0.314 nan 8.290 nan 0.000 0.404 156 V N 0.383 120.312 119.914 0.026 0.000 2.626 156 V HA -0.197 3.924 4.120 0.001 0.000 0.252 156 V C 2.157 178.267 176.094 0.027 0.000 1.067 156 V CA 1.713 64.027 62.300 0.023 0.000 1.081 156 V CB -0.428 31.414 31.823 0.031 0.000 0.686 156 V HN 0.417 nan 8.190 nan 0.000 0.468 157 E N -0.092 120.128 120.200 0.033 0.000 2.107 157 E HA -0.194 4.156 4.350 0.001 0.000 0.191 157 E C 2.296 178.911 176.600 0.025 0.000 0.982 157 E CA 0.873 57.294 56.400 0.035 0.000 0.809 157 E CB -0.364 29.359 29.700 0.038 0.000 0.756 157 E HN 0.526 nan 8.360 nan 0.000 0.459 158 R N 0.767 121.279 120.500 0.020 0.000 2.081 158 R HA -0.073 4.268 4.340 0.001 0.000 0.235 158 R C 2.207 178.514 176.300 0.012 0.000 1.131 158 R CA 1.249 57.358 56.100 0.015 0.000 0.960 158 R CB -0.174 30.134 30.300 0.013 0.000 0.856 158 R HN 0.116 nan 8.270 nan 0.000 0.436 159 A N 1.389 124.214 122.820 0.009 0.000 1.933 159 A HA -0.190 4.131 4.320 0.001 0.000 0.218 159 A C 1.766 179.351 177.584 0.003 0.000 1.175 159 A CA 1.568 53.606 52.037 0.002 0.000 0.628 159 A CB -0.525 18.470 19.000 -0.008 0.000 0.814 159 A HN 0.376 nan 8.150 nan 0.000 0.444 160 N N -0.166 118.540 118.700 0.010 0.000 2.069 160 N HA -0.134 4.606 4.740 0.001 0.000 0.191 160 N C 1.875 177.392 175.510 0.011 0.000 1.031 160 N CA 1.324 54.383 53.050 0.014 0.000 0.852 160 N CB -0.428 38.078 38.487 0.031 0.000 1.018 160 N HN 0.487 nan 8.380 nan 0.000 0.423 161 R N 0.568 121.076 120.500 0.013 0.000 2.070 161 R HA 0.015 4.355 4.340 0.001 0.000 0.233 161 R C 2.332 178.637 176.300 0.008 0.000 1.137 161 R CA 0.793 56.899 56.100 0.010 0.000 0.945 161 R CB -0.555 29.752 30.300 0.011 0.000 0.845 161 R HN 0.237 nan 8.270 nan 0.000 0.430 162 L N 0.625 121.853 121.223 0.009 0.000 2.042 162 L HA -0.221 4.119 4.340 0.001 0.000 0.210 162 L C 2.519 179.395 176.870 0.010 0.000 1.076 162 L CA 0.769 55.616 54.840 0.011 0.000 0.749 162 L CB -0.489 41.578 42.059 0.014 0.000 0.893 162 L HN 0.191 nan 8.230 nan 0.000 0.432 163 L N 0.140 121.366 121.223 0.005 0.000 2.017 163 L HA -0.204 4.136 4.340 0.001 0.000 0.208 163 L C 2.473 179.346 176.870 0.005 0.000 1.073 163 L CA 1.869 56.711 54.840 0.003 0.000 0.745 163 L CB -0.390 41.667 42.059 -0.003 0.000 0.894 163 L HN 0.036 nan 8.230 nan 0.000 0.432 164 K N -0.366 120.035 120.400 0.003 0.000 2.148 164 K HA -0.134 4.186 4.320 0.001 0.000 0.204 164 K C 1.784 178.387 176.600 0.005 0.000 1.050 164 K CA 1.421 57.708 56.287 -0.000 0.000 0.942 164 K CB -0.231 32.266 32.500 -0.006 0.000 0.724 164 K HN 0.380 nan 8.250 nan 0.000 0.446 165 D N 0.599 121.004 120.400 0.008 0.000 2.097 165 D HA -0.166 4.474 4.640 0.001 0.000 0.195 165 D C 1.806 178.116 176.300 0.017 0.000 0.989 165 D CA 1.191 55.198 54.000 0.011 0.000 0.827 165 D CB -0.046 40.761 40.800 0.012 0.000 0.966 165 D HN -0.016 nan 8.370 nan 0.000 0.456 166 K N 0.906 121.318 120.400 0.020 0.000 2.057 166 K HA -0.037 4.284 4.320 0.001 0.000 0.207 166 K C 2.131 178.750 176.600 0.032 0.000 1.049 166 K CA 0.664 56.967 56.287 0.027 0.000 0.931 166 K CB -0.519 31.997 32.500 0.027 0.000 0.714 166 K HN 0.105 nan 8.250 nan 0.000 0.440 167 I N 0.357 120.943 120.570 0.027 0.000 2.163 167 I HA -0.300 3.870 4.170 0.001 0.000 0.243 167 I C 2.654 178.795 176.117 0.040 0.000 1.085 167 I CA 1.415 62.733 61.300 0.031 0.000 1.347 167 I CB -0.266 37.744 38.000 0.017 0.000 1.044 167 I HN 0.231 nan 8.210 nan 0.000 0.408 168 R N 0.741 121.258 120.500 0.029 0.000 2.073 168 R HA -0.160 4.180 4.340 0.001 0.000 0.234 168 R C 2.287 178.609 176.300 0.036 0.000 1.134 168 R CA 1.745 57.864 56.100 0.032 0.000 0.952 168 R CB -0.259 30.052 30.300 0.019 0.000 0.850 168 R HN 0.162 nan 8.270 nan 0.000 0.433 169 V N 1.558 121.490 119.914 0.031 0.000 2.343 169 V HA -0.260 3.860 4.120 0.001 0.000 0.247 169 V C 2.401 178.515 176.094 0.034 0.000 1.051 169 V CA 1.781 64.098 62.300 0.028 0.000 1.036 169 V CB -0.375 31.464 31.823 0.027 0.000 0.654 169 V HN 0.343 nan 8.190 nan 0.000 0.451 170 L N -0.145 121.106 121.223 0.047 0.000 2.056 170 L HA -0.092 4.249 4.340 0.001 0.000 0.207 170 L C 2.746 179.661 176.870 0.075 0.000 1.078 170 L CA 1.436 56.310 54.840 0.057 0.000 0.749 170 L CB -0.862 41.238 42.059 0.070 0.000 0.901 170 L HN 0.341 nan 8.230 nan 0.000 0.433 171 A N 0.191 123.077 122.820 0.110 0.000 1.877 171 A HA -0.219 4.102 4.320 0.001 0.000 0.216 171 A C 2.169 179.816 177.584 0.104 0.000 1.186 171 A CA 1.700 53.860 52.037 0.206 0.000 0.620 171 A CB -0.463 18.657 19.000 0.200 0.000 0.822 171 A HN 0.455 nan 8.150 nan 0.000 0.443 172 E N -0.766 119.465 120.200 0.051 0.000 2.204 172 E HA -0.087 4.263 4.350 0.001 0.000 0.194 172 E C 2.054 178.624 176.600 -0.050 0.000 0.989 172 E CA 0.610 57.011 56.400 0.002 0.000 0.824 172 E CB -0.308 29.399 29.700 0.011 0.000 0.756 172 E HN 0.628 nan 8.360 nan 0.000 0.477 173 G N 1.400 110.177 108.800 -0.038 0.000 2.422 173 G HA2 -0.219 3.741 3.960 0.001 0.000 0.218 173 G HA3 -0.219 3.741 3.960 0.001 0.000 0.218 173 G C 1.084 175.911 174.900 -0.122 0.000 1.140 173 G CA 0.602 45.668 45.100 -0.057 0.000 0.775 173 G HN 0.100 nan 8.290 nan 0.000 0.545 174 D N 0.079 120.368 120.400 -0.186 0.000 2.349 174 D HA 0.203 4.843 4.640 0.001 0.000 0.224 174 D C 1.916 177.806 176.300 -0.683 0.000 1.029 174 D CA 0.876 54.646 54.000 -0.384 0.000 0.879 174 D CB -0.043 40.536 40.800 -0.369 0.000 0.906 174 D HN 0.380 nan 8.370 nan 0.000 0.528 175 G N 0.350 108.873 108.800 -0.461 0.000 2.131 175 G HA2 -0.253 3.708 3.960 0.001 0.000 0.223 175 G HA3 -0.253 3.708 3.960 0.001 0.000 0.223 175 G C -0.152 174.538 174.900 -0.350 0.000 0.990 175 G CA -0.539 44.331 45.100 -0.384 0.000 0.671 175 G HN 0.184 nan 8.290 nan 0.000 0.521 176 F N 0.743 120.691 119.950 -0.004 0.000 2.313 176 F HA 0.608 5.135 4.527 0.001 0.000 0.369 176 F C 1.393 177.189 175.800 -0.007 0.000 1.109 176 F CA -1.491 56.505 58.000 -0.006 0.000 1.132 176 F CB 1.242 40.238 39.000 -0.007 0.000 1.291 176 F HN -0.074 nan 8.300 nan 0.000 0.496 177 M N 1.132 120.818 119.600 0.144 0.000 2.447 177 M HA 0.023 4.503 4.480 0.001 0.000 0.264 177 M C 1.256 177.597 176.300 0.069 0.000 1.095 177 M CA 1.041 56.388 55.300 0.079 0.000 1.125 177 M CB -0.358 32.268 32.600 0.043 0.000 1.389 177 M HN 0.342 nan 8.290 nan 0.000 0.459 178 K N -0.258 120.189 120.400 0.079 0.000 4.485 178 K HA 0.322 4.642 4.320 0.001 0.000 0.264 178 K C 0.519 177.129 176.600 0.017 0.000 1.023 178 K CA -0.502 55.806 56.287 0.036 0.000 1.902 178 K CB -0.251 32.262 32.500 0.021 0.000 3.087 178 K HN 0.013 nan 8.250 nan 0.000 0.774 179 R N 1.334 121.824 120.500 -0.017 0.000 2.438 179 R HA 0.244 4.585 4.340 0.001 0.000 0.287 179 R C -0.187 176.030 176.300 -0.139 0.000 1.077 179 R CA -0.162 55.898 56.100 -0.066 0.000 1.034 179 R CB 0.127 30.384 30.300 -0.072 0.000 0.993 179 R HN 0.257 nan 8.270 nan 0.000 0.459 180 I N 6.997 127.447 120.570 -0.201 0.000 2.496 180 I HA 0.127 4.298 4.170 0.001 0.000 0.285 180 I C -1.836 174.018 176.117 -0.439 0.000 1.080 180 I CA -1.968 59.059 61.300 -0.453 0.000 1.404 180 I CB 1.027 38.843 38.000 -0.307 0.000 1.403 180 I HN 0.444 nan 8.210 nan 0.000 0.539 181 P HA -0.040 nan 4.420 nan 0.000 0.263 181 P C 0.710 177.866 177.300 -0.241 0.000 1.175 181 P CA 0.277 63.170 63.100 -0.345 0.000 0.761 181 P CB 0.354 31.849 31.700 -0.342 0.000 0.794 182 T N 1.062 115.528 114.554 -0.147 0.000 2.721 182 T HA -0.197 4.154 4.350 0.001 0.000 0.268 182 T C 1.651 176.299 174.700 -0.087 0.000 1.038 182 T CA 2.268 64.306 62.100 -0.103 0.000 1.145 182 T CB -0.674 68.153 68.868 -0.068 0.000 0.858 182 T HN 0.599 nan 8.240 nan 0.000 0.459 183 S N 0.348 116.000 115.700 -0.079 0.000 2.561 183 S HA 0.092 4.562 4.470 0.001 0.000 0.225 183 S C 1.635 176.205 174.600 -0.049 0.000 0.977 183 S CA 0.422 58.591 58.200 -0.051 0.000 0.926 183 S CB -0.084 63.096 63.200 -0.033 0.000 0.769 183 S HN 0.238 nan 8.310 nan 0.000 0.533 184 K N 1.148 121.496 120.400 -0.087 0.000 2.361 184 K HA 0.319 4.639 4.320 0.001 0.000 0.194 184 K C 2.150 178.715 176.600 -0.059 0.000 1.032 184 K CA 0.321 56.570 56.287 -0.063 0.000 1.048 184 K CB -0.150 32.277 32.500 -0.121 0.000 0.842 184 K HN 0.457 nan 8.250 nan 0.000 0.526 185 Q N -0.428 119.322 119.800 -0.083 0.000 2.020 185 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 185 Q C 2.072 178.053 176.000 -0.033 0.000 0.982 185 Q CA 1.684 57.448 55.803 -0.066 0.000 0.838 185 Q CB -0.352 28.342 28.738 -0.074 0.000 0.899 185 Q HN 0.442 nan 8.270 nan 0.000 0.423 186 G N 1.124 109.906 108.800 -0.030 0.000 2.476 186 G HA2 -0.305 3.655 3.960 0.001 0.000 0.218 186 G HA3 -0.305 3.655 3.960 0.001 0.000 0.218 186 G C 1.141 176.038 174.900 -0.006 0.000 1.164 186 G CA 0.982 46.071 45.100 -0.019 0.000 0.768 186 G HN 0.329 nan 8.290 nan 0.000 0.560 187 E N -0.410 119.790 120.200 -0.001 0.000 2.152 187 E HA 0.043 4.394 4.350 0.001 0.000 0.192 187 E C 2.472 179.086 176.600 0.024 0.000 0.983 187 E CA 0.206 56.611 56.400 0.008 0.000 0.818 187 E CB -0.076 29.630 29.700 0.009 0.000 0.758 187 E HN 0.401 nan 8.360 nan 0.000 0.467 188 L N 0.772 122.014 121.223 0.031 0.000 2.056 188 L HA -0.162 4.178 4.340 0.001 0.000 0.207 188 L C 2.344 179.238 176.870 0.041 0.000 1.078 188 L CA 0.576 55.445 54.840 0.049 0.000 0.749 188 L CB -0.042 42.054 42.059 0.061 0.000 0.901 188 L HN 0.153 nan 8.230 nan 0.000 0.433 189 L N -0.236 121.000 121.223 0.022 0.000 2.046 189 L HA -0.140 4.201 4.340 0.001 0.000 0.208 189 L C 2.549 179.439 176.870 0.033 0.000 1.077 189 L CA 2.066 56.918 54.840 0.020 0.000 0.747 189 L CB -0.810 41.250 42.059 0.002 0.000 0.896 189 L HN 0.235 nan 8.230 nan 0.000 0.432 190 A N -0.803 122.037 122.820 0.033 0.000 1.933 190 A HA -0.261 4.059 4.320 0.001 0.000 0.218 190 A C 2.459 180.097 177.584 0.089 0.000 1.175 190 A CA 1.939 54.005 52.037 0.048 0.000 0.628 190 A CB -0.602 18.412 19.000 0.025 0.000 0.814 190 A HN 0.498 nan 8.150 nan 0.000 0.444 191 K N -0.363 120.086 120.400 0.082 0.000 2.097 191 K HA -0.038 4.282 4.320 0.001 0.000 0.205 191 K C 2.154 178.855 176.600 0.169 0.000 1.050 191 K CA 1.042 57.411 56.287 0.136 0.000 0.938 191 K CB -0.298 32.260 32.500 0.095 0.000 0.718 191 K HN 0.370 nan 8.250 nan 0.000 0.442 192 A N 1.446 124.325 122.820 0.098 0.000 1.902 192 A HA -0.210 4.110 4.320 0.001 0.000 0.217 192 A C 2.133 179.741 177.584 0.040 0.000 1.181 192 A CA 1.754 53.829 52.037 0.063 0.000 0.623 192 A CB -0.515 18.509 19.000 0.039 0.000 0.818 192 A HN 0.493 nan 8.150 nan 0.000 0.443 193 M N -1.845 117.786 119.600 0.051 0.000 2.132 193 M HA -0.143 4.338 4.480 0.001 0.000 0.263 193 M C 2.152 178.459 176.300 0.011 0.000 1.065 193 M CA 2.230 57.539 55.300 0.016 0.000 1.122 193 M CB -0.325 32.294 32.600 0.033 0.000 1.365 193 M HN 0.574 nan 8.290 nan 0.000 0.411 194 Y N 0.881 121.189 120.300 0.013 0.000 2.128 194 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 194 Y C 2.146 178.040 175.900 -0.011 0.000 1.154 194 Y CA 2.033 60.197 58.100 0.108 0.000 1.149 194 Y CB -0.864 37.651 38.460 0.091 0.000 0.976 194 Y HN 0.289 nan 8.280 nan 0.000 0.505 195 A N 0.573 123.208 122.820 -0.309 0.000 1.933 195 A HA -0.115 4.205 4.320 0.001 0.000 0.218 195 A C 2.333 179.710 177.584 -0.345 0.000 1.175 195 A CA 1.679 53.488 52.037 -0.381 0.000 0.628 195 A CB -1.079 17.887 19.000 -0.057 0.000 0.814 195 A HN 0.582 nan 8.150 nan 0.000 0.444 196 L N -0.668 120.413 121.223 -0.238 0.000 2.291 196 L HA -0.111 4.229 4.340 0.001 0.000 0.214 196 L C 2.006 178.656 176.870 -0.366 0.000 1.120 196 L CA 0.827 55.564 54.840 -0.172 0.000 0.799 196 L CB -0.412 41.591 42.059 -0.093 0.000 0.925 196 L HN 0.442 nan 8.230 nan 0.000 0.446 197 N N -1.614 116.708 118.700 -0.629 0.000 2.517 197 N HA 0.043 4.784 4.740 0.001 0.000 0.202 197 N C 0.486 175.258 175.510 -1.229 0.000 1.042 197 N CA 0.607 53.157 53.050 -0.833 0.000 0.952 197 N CB 0.218 38.145 38.487 -0.933 0.000 1.211 197 N HN 0.279 nan 8.380 nan 0.000 0.458 198 H N 0.045 118.558 119.070 -0.928 0.000 2.519 198 H HA 0.316 4.873 4.556 0.001 0.000 0.316 198 H C -0.455 174.321 175.328 -0.920 0.000 1.065 198 H CA -0.327 55.255 56.048 -0.777 0.000 1.264 198 H CB 0.542 30.119 29.762 -0.308 0.000 1.413 198 H HN -0.010 nan 8.280 nan 0.000 0.465 199 F N 0.000 119.924 119.950 -0.044 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 199 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574