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 3aja_1_A DATA FIRST_RESID 71 DATA SEQUENCE ADcPDVMMVS IPGTWESSPT DDPFNPTQFP LSLMSNISKP LAEQFGPDRL DATA SEQUENCE QVYTTPYTAQ FHNPFAADKQ MSYNDSRAEG MRTTVKAMTD MNDRcPLTSY DATA SEQUENCE VIAGFSQGAV IAGDIASDIG NGRGPVDEDL VLGVTLIADG RRQMGVGQDV DATA SEQUENCE GPNPAGQGAE ITLHEVPALS ALGLTMTGPR PGGFGALDNR TNQIcGSGDL DATA SEQUENCE IcSAPEQAFS VFNLPKTLET LSGXXXXPVH ALYNTPQFWV ENGQTATQWT DATA SEQUENCE LEWARNLVEN APHP 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 71 A HA 0.000 nan 4.320 nan 0.000 0.244 71 A C 0.000 177.581 177.584 -0.005 0.000 1.274 71 A CA 0.000 52.038 52.037 0.001 0.000 0.836 71 A CB 0.000 19.001 19.000 0.002 0.000 0.831 72 D N -1.270 119.126 120.400 -0.007 0.000 1.531 72 D HA -0.111 4.530 4.640 0.001 0.000 0.277 72 D C 0.280 176.572 176.300 -0.014 0.000 0.357 72 D CA 1.740 55.734 54.000 -0.010 0.000 1.010 72 D CB -0.992 39.802 40.800 -0.010 0.000 1.794 72 D HN 1.289 nan 8.370 nan 0.000 0.770 73 c N 0.394 118.981 118.600 -0.021 0.000 3.235 73 c HA 0.922 5.493 4.570 0.001 0.000 0.351 73 c C -2.192 171.874 174.090 -0.041 0.000 1.520 73 c CA -1.477 54.835 56.329 -0.028 0.000 1.474 73 c CB 0.917 43.410 42.510 -0.028 0.000 2.019 73 c HN 0.393 nan 8.230 nan 0.000 0.446 74 P HA 0.078 nan 4.420 nan 0.000 0.261 74 P C 0.079 177.321 177.300 -0.096 0.000 1.173 74 P CA 0.953 64.017 63.100 -0.060 0.000 0.760 74 P CB 0.539 32.204 31.700 -0.057 0.000 0.783 75 D N 1.989 122.327 120.400 -0.103 0.000 2.137 75 D HA -0.122 4.518 4.640 0.001 0.000 0.193 75 D C 0.573 176.746 176.300 -0.212 0.000 0.993 75 D CA 1.246 55.157 54.000 -0.149 0.000 0.846 75 D CB -0.376 40.320 40.800 -0.174 0.000 0.990 75 D HN 0.219 nan 8.370 nan 0.000 0.448 76 V N 0.650 120.430 119.914 -0.223 0.000 2.459 76 V HA 0.374 4.494 4.120 0.001 0.000 0.295 76 V C -0.747 175.204 176.094 -0.237 0.000 1.029 76 V CA -0.709 61.423 62.300 -0.279 0.000 0.874 76 V CB 1.538 33.199 31.823 -0.271 0.000 0.985 76 V HN 0.113 nan 8.190 nan 0.000 0.438 77 M N 8.160 127.583 119.600 -0.296 0.000 2.180 77 M HA 0.522 5.003 4.480 0.001 0.000 0.350 77 M C -0.806 175.486 176.300 -0.012 0.000 1.125 77 M CA -0.256 54.976 55.300 -0.114 0.000 1.031 77 M CB 1.141 33.703 32.600 -0.064 0.000 1.623 77 M HN 0.689 nan 8.290 nan 0.000 0.451 78 M N 6.307 125.928 119.600 0.034 0.000 2.088 78 M HA 0.358 4.839 4.480 0.001 0.000 0.346 78 M C -1.743 174.644 176.300 0.146 0.000 1.111 78 M CA -0.555 54.780 55.300 0.058 0.000 1.017 78 M CB 0.999 33.597 32.600 -0.004 0.000 1.568 78 M HN 0.537 nan 8.290 nan 0.000 0.445 79 V N 4.194 124.206 119.914 0.163 0.000 2.406 79 V HA 0.309 4.430 4.120 0.001 0.000 0.272 79 V C 0.295 176.478 176.094 0.148 0.000 1.043 79 V CA -0.391 62.028 62.300 0.199 0.000 0.915 79 V CB 1.165 33.079 31.823 0.150 0.000 0.988 79 V HN 0.897 nan 8.190 nan 0.000 0.466 80 S N 6.458 122.239 115.700 0.135 0.000 2.498 80 S HA 0.693 5.163 4.470 0.001 0.000 0.317 80 S C -0.729 173.905 174.600 0.057 0.000 1.090 80 S CA -0.681 57.570 58.200 0.085 0.000 1.089 80 S CB 0.568 63.807 63.200 0.065 0.000 0.997 80 S HN 0.549 nan 8.310 nan 0.000 0.470 81 I N 5.890 126.491 120.570 0.053 0.000 2.354 81 I HA 0.391 4.561 4.170 0.001 0.000 0.286 81 I C -2.444 173.736 176.117 0.106 0.000 1.007 81 I CA -2.586 58.732 61.300 0.031 0.000 1.167 81 I CB 1.633 39.600 38.000 -0.055 0.000 1.320 81 I HN 0.391 nan 8.210 nan 0.000 0.458 82 P HA 0.159 nan 4.420 nan 0.000 0.274 82 P C 0.415 177.864 177.300 0.249 0.000 1.237 82 P CA -0.062 63.157 63.100 0.199 0.000 0.793 82 P CB 0.750 32.532 31.700 0.136 0.000 0.977 83 G N 0.208 109.164 108.800 0.260 0.000 2.508 83 G HA2 0.261 4.222 3.960 0.001 0.000 0.278 83 G HA3 0.261 4.222 3.960 0.001 0.000 0.278 83 G C -0.558 174.346 174.900 0.007 0.000 1.389 83 G CA -0.331 44.853 45.100 0.141 0.000 1.050 83 G HN 0.415 nan 8.290 nan 0.000 0.522 84 T N 0.660 115.155 114.554 -0.099 0.000 2.919 84 T HA 0.131 4.481 4.350 0.001 0.000 0.302 84 T C -0.096 174.447 174.700 -0.262 0.000 1.031 84 T CA 0.418 62.293 62.100 -0.374 0.000 1.127 84 T CB 0.146 68.632 68.868 -0.638 0.000 0.952 84 T HN 0.531 nan 8.240 nan 0.000 0.540 85 W N 1.268 122.465 121.300 -0.170 0.000 4.849 85 W HA -0.179 4.481 4.660 0.001 0.000 0.358 85 W C 0.328 176.503 176.519 -0.573 0.000 1.331 85 W CA 0.314 57.494 57.345 -0.275 0.000 0.844 85 W CB -2.512 26.922 29.460 -0.043 0.000 2.434 85 W HN 0.847 nan 8.180 nan 0.000 1.458 86 E N -1.284 118.568 120.200 -0.578 0.000 2.759 86 E HA 0.251 4.601 4.350 0.001 0.000 0.220 86 E C 0.407 176.601 176.600 -0.677 0.000 0.974 86 E CA 0.131 56.174 56.400 -0.595 0.000 1.148 86 E CB 1.329 30.990 29.700 -0.064 0.000 1.059 86 E HN 0.010 nan 8.360 nan 0.000 0.493 87 S N 0.228 115.374 115.700 -0.923 0.000 2.588 87 S HA 0.570 5.041 4.470 0.001 0.000 0.269 87 S C -1.518 172.930 174.600 -0.253 0.000 1.157 87 S CA -0.431 57.535 58.200 -0.389 0.000 0.824 87 S CB 1.803 64.900 63.200 -0.172 0.000 1.126 87 S HN 0.108 nan 8.310 nan 0.000 0.464 88 S N 1.313 117.066 115.700 0.088 0.000 2.588 88 S HA 0.720 5.190 4.470 0.001 0.000 0.275 88 S C -2.702 171.945 174.600 0.077 0.000 1.130 88 S CA -1.258 57.008 58.200 0.110 0.000 0.855 88 S CB 1.682 65.047 63.200 0.275 0.000 1.116 88 S HN 0.442 nan 8.310 nan 0.000 0.472 89 P HA 0.155 nan 4.420 nan 0.000 0.239 89 P C 0.782 178.118 177.300 0.061 0.000 1.184 89 P CA 0.723 63.864 63.100 0.068 0.000 0.760 89 P CB -0.059 31.678 31.700 0.062 0.000 0.884 90 T N -1.881 112.713 114.554 0.066 0.000 3.023 90 T HA 0.087 4.437 4.350 0.001 0.000 0.253 90 T C 0.446 175.176 174.700 0.049 0.000 1.038 90 T CA -0.102 62.031 62.100 0.055 0.000 0.962 90 T CB -0.371 68.529 68.868 0.054 0.000 1.018 90 T HN -0.044 nan 8.240 nan 0.000 0.521 91 D N 2.168 122.602 120.400 0.057 0.000 2.362 91 D HA 0.070 4.711 4.640 0.001 0.000 0.242 91 D C -0.115 176.184 176.300 -0.002 0.000 1.132 91 D CA -0.199 53.828 54.000 0.045 0.000 0.907 91 D CB 0.759 41.610 40.800 0.084 0.000 1.195 91 D HN 0.092 nan 8.370 nan 0.000 0.429 92 D N 2.168 122.568 120.400 -0.000 0.000 2.401 92 D HA 0.036 4.677 4.640 0.001 0.000 0.254 92 D C -1.750 174.459 176.300 -0.152 0.000 1.192 92 D CA -1.445 52.547 54.000 -0.014 0.000 0.885 92 D CB 1.289 42.119 40.800 0.049 0.000 1.147 92 D HN 0.114 nan 8.370 nan 0.000 0.478 93 P HA -0.044 nan 4.420 nan 0.000 0.222 93 P C 0.393 177.182 177.300 -0.852 0.000 1.147 93 P CA 0.945 63.547 63.100 -0.830 0.000 0.790 93 P CB 0.092 31.100 31.700 -1.153 0.000 0.780 94 F N -2.875 117.060 119.950 -0.025 0.000 2.728 94 F HA 0.315 4.843 4.527 0.001 0.000 0.314 94 F C 0.685 176.495 175.800 0.017 0.000 1.094 94 F CA -0.114 57.896 58.000 0.016 0.000 1.217 94 F CB -0.116 38.914 39.000 0.050 0.000 1.056 94 F HN -0.210 nan 8.300 nan 0.000 0.577 95 N N 0.661 119.435 118.700 0.123 0.000 2.716 95 N HA 0.280 5.021 4.740 0.001 0.000 0.245 95 N C -3.113 172.424 175.510 0.044 0.000 1.495 95 N CA -2.005 51.097 53.050 0.087 0.000 0.759 95 N CB 0.925 39.471 38.487 0.098 0.000 1.261 95 N HN -0.265 nan 8.380 nan 0.000 0.515 96 P HA 0.135 nan 4.420 nan 0.000 0.263 96 P C -0.033 177.302 177.300 0.058 0.000 1.195 96 P CA 0.296 63.419 63.100 0.038 0.000 0.762 96 P CB 1.069 32.793 31.700 0.039 0.000 0.799 97 T N 1.236 115.824 114.554 0.058 0.000 3.100 97 T HA 0.017 4.368 4.350 0.001 0.000 0.255 97 T C 1.454 176.145 174.700 -0.015 0.000 0.893 97 T CA 0.121 62.238 62.100 0.028 0.000 0.882 97 T CB 0.022 68.900 68.868 0.016 0.000 1.266 97 T HN 0.328 nan 8.240 nan 0.000 0.528 98 Q N 0.320 120.097 119.800 -0.038 0.000 2.167 98 Q HA 0.093 4.433 4.340 0.001 0.000 0.202 98 Q C -0.309 175.380 176.000 -0.519 0.000 0.970 98 Q CA 1.057 56.691 55.803 -0.281 0.000 0.855 98 Q CB 0.024 28.563 28.738 -0.332 0.000 0.911 98 Q HN 0.448 nan 8.270 nan 0.000 0.438 99 F N -0.010 119.960 119.950 0.032 0.000 2.371 99 F HA 0.288 4.816 4.527 0.001 0.000 0.343 99 F C -1.884 173.939 175.800 0.039 0.000 1.150 99 F CA -2.277 55.749 58.000 0.044 0.000 1.220 99 F CB 1.252 40.290 39.000 0.063 0.000 1.475 99 F HN -0.063 nan 8.300 nan 0.000 0.521 100 P HA -0.138 nan 4.420 nan 0.000 0.220 100 P C 1.673 179.030 177.300 0.095 0.000 1.148 100 P CA 1.253 64.403 63.100 0.083 0.000 0.803 100 P CB 0.347 32.071 31.700 0.041 0.000 0.782 101 L N -1.270 120.024 121.223 0.119 0.000 2.552 101 L HA 0.027 4.368 4.340 0.001 0.000 0.227 101 L C 1.156 178.083 176.870 0.096 0.000 1.146 101 L CA 0.036 54.936 54.840 0.100 0.000 0.858 101 L CB -0.552 41.571 42.059 0.107 0.000 0.969 101 L HN -0.015 nan 8.230 nan 0.000 0.451 102 S N 0.256 116.037 115.700 0.135 0.000 2.593 102 S HA -0.114 4.356 4.470 0.001 0.000 0.300 102 S C 1.171 175.778 174.600 0.012 0.000 1.267 102 S CA -0.312 57.948 58.200 0.099 0.000 1.065 102 S CB 0.649 63.925 63.200 0.127 0.000 0.807 102 S HN 0.246 nan 8.310 nan 0.000 0.499 103 L N 5.999 127.169 121.223 -0.089 0.000 2.012 103 L HA -0.072 4.268 4.340 0.001 0.000 0.210 103 L C 2.310 179.097 176.870 -0.139 0.000 1.073 103 L CA 1.883 56.581 54.840 -0.236 0.000 0.748 103 L CB -0.400 41.227 42.059 -0.719 0.000 0.891 103 L HN 0.754 nan 8.230 nan 0.000 0.431 104 M N -1.317 118.241 119.600 -0.070 0.000 2.539 104 M HA -0.127 4.354 4.480 0.001 0.000 0.261 104 M C 2.274 178.587 176.300 0.021 0.000 1.069 104 M CA 0.938 56.236 55.300 -0.004 0.000 1.081 104 M CB -1.247 31.383 32.600 0.051 0.000 1.412 104 M HN 0.259 nan 8.290 nan 0.000 0.482 105 S N 0.861 116.576 115.700 0.024 0.000 2.402 105 S HA -0.047 4.424 4.470 0.001 0.000 0.229 105 S C 1.550 176.171 174.600 0.036 0.000 1.021 105 S CA 0.706 58.929 58.200 0.039 0.000 0.974 105 S CB -0.201 63.030 63.200 0.052 0.000 0.800 105 S HN 0.522 nan 8.310 nan 0.000 0.484 106 N N 1.387 120.099 118.700 0.021 0.000 2.453 106 N HA -0.018 4.722 4.740 0.001 0.000 0.183 106 N C 1.229 176.765 175.510 0.044 0.000 1.041 106 N CA 0.863 53.930 53.050 0.028 0.000 0.900 106 N CB -0.072 38.422 38.487 0.012 0.000 0.961 106 N HN 0.427 nan 8.380 nan 0.000 0.443 107 I N -0.352 120.246 120.570 0.046 0.000 2.947 107 I HA -0.011 4.159 4.170 0.001 0.000 0.263 107 I C 2.319 178.478 176.117 0.071 0.000 1.130 107 I CA 0.621 61.962 61.300 0.069 0.000 1.448 107 I CB -1.413 36.635 38.000 0.081 0.000 1.222 107 I HN -0.009 nan 8.210 nan 0.000 0.453 108 S N 1.859 117.597 115.700 0.063 0.000 2.371 108 S HA -0.111 4.360 4.470 0.001 0.000 0.224 108 S C 1.974 176.617 174.600 0.071 0.000 1.029 108 S CA 0.794 59.033 58.200 0.065 0.000 0.978 108 S CB -0.481 62.753 63.200 0.057 0.000 0.833 108 S HN 0.325 nan 8.310 nan 0.000 0.466 109 K N 1.929 122.368 120.400 0.066 0.000 2.009 109 K HA -0.036 4.285 4.320 0.001 0.000 0.210 109 K C -0.572 176.074 176.600 0.077 0.000 1.049 109 K CA 1.808 58.136 56.287 0.069 0.000 0.929 109 K CB -1.300 31.236 32.500 0.059 0.000 0.714 109 K HN 0.336 nan 8.250 nan 0.000 0.440 110 P HA -0.166 nan 4.420 nan 0.000 0.216 110 P C 1.217 178.591 177.300 0.123 0.000 1.150 110 P CA 1.133 64.285 63.100 0.086 0.000 0.837 110 P CB 0.054 31.802 31.700 0.081 0.000 0.786 111 L N -1.081 120.218 121.223 0.126 0.000 2.017 111 L HA -0.195 4.146 4.340 0.001 0.000 0.208 111 L C 2.439 179.431 176.870 0.203 0.000 1.073 111 L CA 1.850 56.788 54.840 0.164 0.000 0.745 111 L CB -1.292 40.799 42.059 0.054 0.000 0.894 111 L HN -0.015 nan 8.230 nan 0.000 0.432 112 A N 0.781 123.683 122.820 0.137 0.000 1.883 112 A HA -0.240 4.080 4.320 0.001 0.000 0.217 112 A C 2.127 179.791 177.584 0.133 0.000 1.186 112 A CA 2.036 54.153 52.037 0.133 0.000 0.624 112 A CB -0.564 18.505 19.000 0.114 0.000 0.822 112 A HN 0.657 nan 8.150 nan 0.000 0.444 113 E N -0.739 119.526 120.200 0.108 0.000 2.216 113 E HA -0.194 4.157 4.350 0.001 0.000 0.192 113 E C 1.931 178.565 176.600 0.056 0.000 0.988 113 E CA 1.033 57.477 56.400 0.073 0.000 0.834 113 E CB -0.406 29.325 29.700 0.052 0.000 0.772 113 E HN 0.785 nan 8.360 nan 0.000 0.479 114 Q N -0.333 119.523 119.800 0.094 0.000 2.378 114 Q HA 0.046 4.387 4.340 0.001 0.000 0.205 114 Q C -0.555 175.332 176.000 -0.189 0.000 0.954 114 Q CA 0.456 56.251 55.803 -0.013 0.000 0.901 114 Q CB 0.280 29.050 28.738 0.055 0.000 0.981 114 Q HN 0.108 nan 8.270 nan 0.000 0.483 115 F N -1.230 118.719 119.950 -0.001 0.000 2.565 115 F HA 0.489 5.017 4.527 0.000 0.000 0.313 115 F C 0.674 176.470 175.800 -0.006 0.000 1.091 115 F CA -0.893 57.102 58.000 -0.008 0.000 0.915 115 F CB 1.439 40.429 39.000 -0.017 0.000 1.208 115 F HN -0.138 nan 8.300 nan 0.000 0.453 116 G N 1.987 110.881 108.800 0.156 0.000 2.594 116 G HA2 0.321 4.281 3.960 0.001 0.000 0.243 116 G HA3 0.321 4.281 3.960 0.001 0.000 0.243 116 G C -2.096 172.857 174.900 0.088 0.000 1.229 116 G CA -1.026 44.127 45.100 0.088 0.000 0.843 116 G HN 0.445 nan 8.290 nan 0.000 0.578 117 P HA -0.033 nan 4.420 nan 0.000 0.218 117 P C 0.882 178.186 177.300 0.006 0.000 1.149 117 P CA 1.013 64.122 63.100 0.015 0.000 0.817 117 P CB 0.277 31.972 31.700 -0.009 0.000 0.785 118 D N -0.950 119.459 120.400 0.015 0.000 2.117 118 D HA -0.145 4.495 4.640 0.001 0.000 0.198 118 D C 2.085 178.389 176.300 0.007 0.000 0.982 118 D CA 1.117 55.123 54.000 0.009 0.000 0.828 118 D CB -0.481 40.331 40.800 0.020 0.000 0.967 118 D HN -0.007 nan 8.370 nan 0.000 0.464 119 R N -0.364 120.157 120.500 0.035 0.000 2.055 119 R HA 0.173 4.513 4.340 0.001 0.000 0.226 119 R C -0.116 176.161 176.300 -0.039 0.000 1.135 119 R CA 0.634 56.747 56.100 0.022 0.000 0.959 119 R CB -0.306 30.073 30.300 0.132 0.000 0.854 119 R HN 0.189 nan 8.270 nan 0.000 0.431 120 L N 0.792 122.011 121.223 -0.006 0.000 2.410 120 L HA 0.445 4.786 4.340 0.001 0.000 0.270 120 L C -1.578 175.287 176.870 -0.008 0.000 0.983 120 L CA -0.481 54.319 54.840 -0.066 0.000 0.822 120 L CB 1.960 43.918 42.059 -0.168 0.000 1.285 120 L HN 0.227 nan 8.230 nan 0.000 0.409 121 Q N 3.732 123.528 119.800 -0.006 0.000 2.333 121 Q HA 0.605 4.945 4.340 0.001 0.000 0.265 121 Q C -1.501 174.577 176.000 0.130 0.000 0.989 121 Q CA -0.676 55.173 55.803 0.077 0.000 0.842 121 Q CB 2.035 30.828 28.738 0.093 0.000 1.262 121 Q HN 0.681 nan 8.270 nan 0.000 0.451 122 V N 5.001 125.026 119.914 0.186 0.000 2.394 122 V HA 0.491 4.611 4.120 0.001 0.000 0.282 122 V C -1.776 174.495 176.094 0.296 0.000 1.031 122 V CA -0.357 62.059 62.300 0.193 0.000 0.881 122 V CB 1.039 32.931 31.823 0.115 0.000 0.982 122 V HN 0.803 nan 8.190 nan 0.000 0.451 123 Y N 5.409 125.759 120.300 0.084 0.000 2.326 123 Y HA 0.685 5.235 4.550 0.001 0.000 0.331 123 Y C 0.113 175.977 175.900 -0.061 0.000 0.962 123 Y CA -0.178 57.893 58.100 -0.048 0.000 1.167 123 Y CB 1.722 40.169 38.460 -0.022 0.000 1.148 123 Y HN 0.942 nan 8.280 nan 0.000 0.463 124 T N 2.398 116.640 114.554 -0.520 0.000 2.795 124 T HA 0.354 4.704 4.350 0.001 0.000 0.282 124 T C -0.253 174.012 174.700 -0.725 0.000 0.980 124 T CA -0.710 61.139 62.100 -0.419 0.000 1.012 124 T CB 0.890 69.665 68.868 -0.156 0.000 0.936 124 T HN 0.677 nan 8.240 nan 0.000 0.457 125 T N 6.623 120.943 114.554 -0.392 0.000 2.793 125 T HA 0.253 4.604 4.350 0.001 0.000 0.289 125 T C -2.428 172.241 174.700 -0.051 0.000 0.956 125 T CA -0.574 61.400 62.100 -0.211 0.000 1.177 125 T CB 0.007 68.848 68.868 -0.046 0.000 0.897 125 T HN 0.520 nan 8.240 nan 0.000 0.533 126 P HA 0.309 nan 4.420 nan 0.000 0.280 126 P C -1.073 176.337 177.300 0.183 0.000 1.386 126 P CA -0.439 62.688 63.100 0.045 0.000 0.899 126 P CB -0.115 31.576 31.700 -0.016 0.000 1.098 127 Y N -0.493 119.788 120.300 -0.032 0.000 2.638 127 Y HA 0.511 5.061 4.550 0.001 0.000 0.339 127 Y C 1.116 177.004 175.900 -0.020 0.000 1.084 127 Y CA -1.209 56.877 58.100 -0.024 0.000 1.068 127 Y CB -0.216 38.221 38.460 -0.038 0.000 1.294 127 Y HN -0.056 nan 8.280 nan 0.000 0.480 128 T N 0.973 115.433 114.554 -0.156 0.000 2.788 128 T HA 0.029 4.379 4.350 0.001 0.000 0.268 128 T C 1.200 175.639 174.700 -0.434 0.000 1.044 128 T CA 2.173 64.154 62.100 -0.198 0.000 1.139 128 T CB -1.020 67.813 68.868 -0.058 0.000 0.867 128 T HN 1.534 nan 8.240 nan 0.000 0.454 129 A N 1.430 123.729 122.820 -0.869 0.000 2.312 129 A HA -0.199 4.121 4.320 0.001 0.000 0.286 129 A C 0.253 177.571 177.584 -0.444 0.000 1.425 129 A CA 0.782 52.277 52.037 -0.904 0.000 0.748 129 A CB -1.837 16.464 19.000 -1.165 0.000 1.126 129 A HN 0.647 nan 8.150 nan 0.000 0.368 130 Q N -1.681 117.971 119.800 -0.247 0.000 2.552 130 Q HA 0.876 5.216 4.340 0.001 0.000 0.289 130 Q C -0.679 175.320 176.000 -0.002 0.000 1.097 130 Q CA -0.723 55.016 55.803 -0.107 0.000 0.812 130 Q CB 2.095 30.894 28.738 0.102 0.000 1.460 130 Q HN 0.878 nan 8.270 nan 0.000 0.452 131 F N 1.451 121.375 119.950 -0.043 0.000 3.358 131 F HA 0.194 4.721 4.527 0.001 0.000 0.396 131 F C -0.975 174.932 175.800 0.178 0.000 1.225 131 F CA -0.658 57.367 58.000 0.043 0.000 1.280 131 F CB 0.755 39.642 39.000 -0.189 0.000 2.012 131 F HN 0.699 nan 8.300 nan 0.000 0.685 132 H N 4.301 123.550 119.070 0.298 0.000 2.928 132 H HA 0.182 4.738 4.556 0.001 0.000 0.338 132 H C -0.576 174.931 175.328 0.300 0.000 1.047 132 H CA 0.702 56.901 56.048 0.252 0.000 1.435 132 H CB 0.693 30.519 29.762 0.107 0.000 1.428 132 H HN 0.535 nan 8.280 nan 0.000 0.590 133 N N 5.537 123.987 118.700 -0.417 0.000 2.483 133 N HA 0.190 4.930 4.740 0.001 0.000 0.267 133 N C -2.373 172.782 175.510 -0.591 0.000 0.998 133 N CA -2.263 50.637 53.050 -0.251 0.000 0.918 133 N CB 1.883 40.386 38.487 0.026 0.000 1.215 133 N HN 0.413 nan 8.380 nan 0.000 0.500 134 P HA 0.032 nan 4.420 nan 0.000 0.222 134 P C 0.671 177.754 177.300 -0.361 0.000 1.147 134 P CA 0.906 63.787 63.100 -0.364 0.000 0.790 134 P CB 0.032 31.490 31.700 -0.404 0.000 0.780 135 F N -0.388 119.545 119.950 -0.030 0.000 2.293 135 F HA 0.106 4.633 4.527 0.001 0.000 0.297 135 F C 1.663 177.453 175.800 -0.016 0.000 1.089 135 F CA 0.059 58.053 58.000 -0.009 0.000 1.377 135 F CB -1.266 37.732 39.000 -0.004 0.000 1.051 135 F HN -0.187 nan 8.300 nan 0.000 0.511 136 A N 0.144 123.023 122.820 0.099 0.000 2.271 136 A HA 0.685 5.005 4.320 0.001 0.000 0.288 136 A C 0.694 178.287 177.584 0.015 0.000 1.094 136 A CA -0.107 51.957 52.037 0.044 0.000 0.828 136 A CB 0.134 19.147 19.000 0.022 0.000 1.091 136 A HN 0.202 nan 8.150 nan 0.000 0.493 137 A N 1.649 124.492 122.820 0.039 0.000 3.033 137 A HA 0.357 4.677 4.320 0.001 0.000 0.250 137 A C -0.344 177.292 177.584 0.087 0.000 1.633 137 A CA -0.360 51.716 52.037 0.064 0.000 1.290 137 A CB -1.145 17.889 19.000 0.057 0.000 1.048 137 A HN 0.696 nan 8.150 nan 0.000 0.648 138 D N 0.767 121.210 120.400 0.073 0.000 2.531 138 D HA 0.043 4.684 4.640 0.001 0.000 0.239 138 D C 0.692 177.148 176.300 0.260 0.000 1.144 138 D CA 0.807 54.892 54.000 0.141 0.000 0.869 138 D CB 0.718 41.569 40.800 0.086 0.000 1.160 138 D HN 0.300 nan 8.370 nan 0.000 0.484 139 K N 1.785 122.291 120.400 0.176 0.000 2.627 139 K HA 0.044 4.365 4.320 0.001 0.000 0.212 139 K C 0.430 177.128 176.600 0.163 0.000 1.041 139 K CA -0.037 56.336 56.287 0.144 0.000 1.205 139 K CB 0.209 32.762 32.500 0.088 0.000 0.936 139 K HN 0.416 nan 8.250 nan 0.000 0.489 140 Q N 0.330 120.296 119.800 0.276 0.000 2.256 140 Q HA 0.224 4.565 4.340 0.001 0.000 0.232 140 Q C -0.223 175.880 176.000 0.172 0.000 0.965 140 Q CA -0.513 55.445 55.803 0.258 0.000 0.908 140 Q CB 1.241 30.192 28.738 0.356 0.000 1.209 140 Q HN 0.217 nan 8.270 nan 0.000 0.489 141 M N 0.736 120.408 119.600 0.119 0.000 2.233 141 M HA 0.132 4.612 4.480 0.001 0.000 0.350 141 M C -0.498 175.838 176.300 0.061 0.000 1.176 141 M CA 0.107 55.430 55.300 0.038 0.000 1.150 141 M CB 0.853 33.463 32.600 0.016 0.000 1.530 141 M HN 0.511 nan 8.290 nan 0.000 0.459 142 S N 3.150 118.840 115.700 -0.017 0.000 2.569 142 S HA -0.050 4.421 4.470 0.001 0.000 0.274 142 S C 0.455 175.006 174.600 -0.082 0.000 1.353 142 S CA -0.306 57.884 58.200 -0.016 0.000 1.023 142 S CB 0.315 63.471 63.200 -0.073 0.000 0.876 142 S HN 0.801 nan 8.310 nan 0.000 0.540 143 Y N 2.814 122.883 120.300 -0.384 0.000 2.224 143 Y HA -0.212 4.338 4.550 0.001 0.000 0.289 143 Y C 1.917 177.624 175.900 -0.323 0.000 1.146 143 Y CA 1.891 59.640 58.100 -0.585 0.000 1.182 143 Y CB -0.413 37.259 38.460 -1.314 0.000 0.983 143 Y HN 0.600 nan 8.280 nan 0.000 0.524 144 N N 0.819 119.364 118.700 -0.258 0.000 2.025 144 N HA -0.181 4.559 4.740 0.001 0.000 0.194 144 N C 1.294 176.662 175.510 -0.238 0.000 1.044 144 N CA 1.986 54.884 53.050 -0.253 0.000 0.851 144 N CB -0.700 37.711 38.487 -0.126 0.000 1.036 144 N HN 0.494 nan 8.380 nan 0.000 0.422 145 D N -0.236 120.067 120.400 -0.161 0.000 2.097 145 D HA -0.093 4.548 4.640 0.001 0.000 0.197 145 D C 1.911 178.139 176.300 -0.120 0.000 0.984 145 D CA 1.046 54.974 54.000 -0.120 0.000 0.826 145 D CB -0.687 40.064 40.800 -0.081 0.000 0.973 145 D HN 0.113 nan 8.370 nan 0.000 0.460 146 S N 0.241 115.863 115.700 -0.131 0.000 2.369 146 S HA -0.315 4.156 4.470 0.001 0.000 0.225 146 S C 2.013 176.580 174.600 -0.054 0.000 1.043 146 S CA 1.629 59.787 58.200 -0.071 0.000 1.074 146 S CB -0.233 62.912 63.200 -0.093 0.000 0.962 146 S HN 0.167 nan 8.310 nan 0.000 0.433 147 R N 0.638 120.981 120.500 -0.261 0.000 2.119 147 R HA -0.160 4.180 4.340 0.001 0.000 0.246 147 R C 2.382 178.561 176.300 -0.202 0.000 1.146 147 R CA 1.696 57.612 56.100 -0.306 0.000 0.962 147 R CB -0.891 29.045 30.300 -0.608 0.000 0.863 147 R HN 0.537 nan 8.270 nan 0.000 0.442 148 A N 0.969 123.684 122.820 -0.176 0.000 1.873 148 A HA -0.218 4.103 4.320 0.001 0.000 0.215 148 A C 2.053 179.585 177.584 -0.087 0.000 1.186 148 A CA 1.588 53.550 52.037 -0.125 0.000 0.616 148 A CB -0.646 18.289 19.000 -0.108 0.000 0.823 148 A HN 0.628 nan 8.150 nan 0.000 0.442 149 E N -0.344 119.827 120.200 -0.048 0.000 2.033 149 E HA -0.178 4.173 4.350 0.001 0.000 0.199 149 E C 2.104 178.689 176.600 -0.026 0.000 1.011 149 E CA 1.472 57.869 56.400 -0.005 0.000 0.815 149 E CB -0.656 29.073 29.700 0.050 0.000 0.755 149 E HN 0.444 nan 8.360 nan 0.000 0.451 150 G N 1.144 109.920 108.800 -0.041 0.000 2.503 150 G HA2 -0.362 3.599 3.960 0.001 0.000 0.221 150 G HA3 -0.362 3.599 3.960 0.001 0.000 0.221 150 G C 1.554 176.264 174.900 -0.316 0.000 1.131 150 G CA 1.369 46.231 45.100 -0.397 0.000 0.756 150 G HN 0.394 nan 8.290 nan 0.000 0.572 151 M N -0.309 119.163 119.600 -0.213 0.000 2.098 151 M HA 0.120 4.600 4.480 0.001 0.000 0.262 151 M C 2.703 178.936 176.300 -0.111 0.000 1.072 151 M CA 1.405 56.610 55.300 -0.159 0.000 1.133 151 M CB -0.120 32.399 32.600 -0.135 0.000 1.344 151 M HN 0.128 nan 8.290 nan 0.000 0.414 152 R N -0.602 119.847 120.500 -0.085 0.000 2.115 152 R HA -0.182 4.159 4.340 0.001 0.000 0.239 152 R C 2.048 178.320 176.300 -0.047 0.000 1.133 152 R CA 2.515 58.580 56.100 -0.058 0.000 0.935 152 R CB -1.067 29.209 30.300 -0.039 0.000 0.853 152 R HN 0.464 nan 8.270 nan 0.000 0.433 153 T N -0.135 114.399 114.554 -0.033 0.000 2.699 153 T HA -0.161 4.189 4.350 0.001 0.000 0.268 153 T C 1.802 176.504 174.700 0.004 0.000 1.036 153 T CA 2.015 64.120 62.100 0.007 0.000 1.147 153 T CB -0.332 68.562 68.868 0.043 0.000 0.862 153 T HN 0.395 nan 8.240 nan 0.000 0.446 154 T N 2.016 116.546 114.554 -0.040 0.000 2.812 154 T HA -0.059 4.291 4.350 0.001 0.000 0.264 154 T C 2.348 176.979 174.700 -0.114 0.000 1.042 154 T CA 1.355 63.426 62.100 -0.048 0.000 1.140 154 T CB -0.518 68.308 68.868 -0.070 0.000 0.870 154 T HN 0.446 nan 8.240 nan 0.000 0.445 155 V N 0.405 120.255 119.914 -0.107 0.000 2.515 155 V HA 0.021 4.141 4.120 0.001 0.000 0.250 155 V C 2.300 178.326 176.094 -0.114 0.000 1.058 155 V CA 1.609 63.837 62.300 -0.120 0.000 1.064 155 V CB -0.656 31.106 31.823 -0.102 0.000 0.675 155 V HN 0.183 nan 8.190 nan 0.000 0.461 156 K N 1.511 121.858 120.400 -0.088 0.000 2.057 156 K HA 0.130 4.451 4.320 0.001 0.000 0.206 156 K C 2.187 178.729 176.600 -0.097 0.000 1.050 156 K CA 1.750 57.996 56.287 -0.070 0.000 0.935 156 K CB -0.911 31.566 32.500 -0.037 0.000 0.715 156 K HN 0.554 nan 8.250 nan 0.000 0.439 157 A N 0.548 123.275 122.820 -0.156 0.000 1.908 157 A HA -0.182 4.139 4.320 0.001 0.000 0.218 157 A C 2.208 179.641 177.584 -0.252 0.000 1.181 157 A CA 1.986 53.842 52.037 -0.302 0.000 0.627 157 A CB -0.520 18.040 19.000 -0.734 0.000 0.818 157 A HN 0.367 nan 8.150 nan 0.000 0.445 158 M N -1.270 118.192 119.600 -0.230 0.000 2.132 158 M HA -0.115 4.365 4.480 0.001 0.000 0.263 158 M C 2.309 178.527 176.300 -0.138 0.000 1.065 158 M CA 1.856 57.028 55.300 -0.214 0.000 1.122 158 M CB -0.700 31.704 32.600 -0.327 0.000 1.365 158 M HN 0.426 nan 8.290 nan 0.000 0.411 159 T N 0.554 115.038 114.554 -0.116 0.000 2.684 159 T HA -0.157 4.194 4.350 0.001 0.000 0.267 159 T C 1.278 175.962 174.700 -0.027 0.000 1.036 159 T CA 1.670 63.729 62.100 -0.068 0.000 1.148 159 T CB -0.348 68.483 68.868 -0.061 0.000 0.863 159 T HN 0.326 nan 8.240 nan 0.000 0.436 160 D N 0.783 121.167 120.400 -0.027 0.000 2.084 160 D HA -0.061 4.579 4.640 0.001 0.000 0.194 160 D C 1.979 178.290 176.300 0.019 0.000 0.990 160 D CA 0.927 54.924 54.000 -0.003 0.000 0.826 160 D CB -0.485 40.313 40.800 -0.003 0.000 0.971 160 D HN 0.248 nan 8.370 nan 0.000 0.453 161 M N 1.003 120.622 119.600 0.031 0.000 2.267 161 M HA -0.154 4.327 4.480 0.001 0.000 0.263 161 M C 1.375 177.735 176.300 0.099 0.000 1.063 161 M CA 1.408 56.749 55.300 0.068 0.000 1.090 161 M CB -0.440 32.223 32.600 0.105 0.000 1.392 161 M HN -0.110 nan 8.290 nan 0.000 0.422 162 N N -0.009 118.767 118.700 0.127 0.000 2.216 162 N HA -0.136 4.604 4.740 0.001 0.000 0.183 162 N C 1.110 176.654 175.510 0.056 0.000 1.017 162 N CA 1.709 54.835 53.050 0.126 0.000 0.861 162 N CB -0.097 38.451 38.487 0.102 0.000 0.986 162 N HN 0.430 nan 8.380 nan 0.000 0.428 163 D N -0.285 120.134 120.400 0.033 0.000 2.123 163 D HA -0.103 4.538 4.640 0.001 0.000 0.200 163 D C 1.807 178.116 176.300 0.016 0.000 0.976 163 D CA 0.531 54.542 54.000 0.018 0.000 0.831 163 D CB -0.216 40.589 40.800 0.010 0.000 0.974 163 D HN 0.316 nan 8.370 nan 0.000 0.469 164 R N 0.243 120.753 120.500 0.017 0.000 2.075 164 R HA -0.054 4.287 4.340 0.001 0.000 0.232 164 R C 0.106 176.410 176.300 0.006 0.000 1.126 164 R CA 1.001 57.107 56.100 0.011 0.000 0.963 164 R CB 0.091 30.398 30.300 0.012 0.000 0.858 164 R HN 0.133 nan 8.270 nan 0.000 0.435 165 c N 1.164 119.769 118.600 0.009 0.000 3.002 165 c HA 0.380 4.950 4.570 0.001 0.000 0.248 165 c C -1.909 172.184 174.090 0.005 0.000 1.153 165 c CA -1.388 54.938 56.329 -0.006 0.000 1.502 165 c CB 1.282 43.772 42.510 -0.033 0.000 1.805 165 c HN 0.292 nan 8.230 nan 0.000 0.450 166 P HA -0.110 nan 4.420 nan 0.000 0.228 166 P C 1.457 178.765 177.300 0.012 0.000 1.151 166 P CA 0.991 64.106 63.100 0.025 0.000 0.770 166 P CB 0.023 31.733 31.700 0.017 0.000 0.786 167 L N -4.155 117.059 121.223 -0.014 0.000 2.156 167 L HA 0.084 4.425 4.340 0.001 0.000 0.208 167 L C 0.801 177.626 176.870 -0.076 0.000 1.095 167 L CA 1.005 55.825 54.840 -0.034 0.000 0.770 167 L CB -2.324 39.714 42.059 -0.036 0.000 0.914 167 L HN -0.288 nan 8.230 nan 0.000 0.439 168 T N 1.025 115.504 114.554 -0.126 0.000 2.916 168 T HA 0.189 4.539 4.350 0.001 0.000 0.303 168 T C 0.507 174.951 174.700 -0.427 0.000 1.025 168 T CA -0.068 61.866 62.100 -0.277 0.000 1.142 168 T CB 0.944 69.607 68.868 -0.343 0.000 0.947 168 T HN 0.277 nan 8.240 nan 0.000 0.544 169 S N 1.398 116.852 115.700 -0.411 0.000 2.652 169 S HA 0.588 5.058 4.470 0.001 0.000 0.270 169 S C -0.965 173.275 174.600 -0.601 0.000 1.243 169 S CA -0.576 57.409 58.200 -0.358 0.000 0.999 169 S CB 0.345 63.431 63.200 -0.189 0.000 0.973 169 S HN 0.562 nan 8.310 nan 0.000 0.544 170 Y N -0.326 119.932 120.300 -0.070 0.000 2.512 170 Y HA 0.622 5.173 4.550 0.001 0.000 0.348 170 Y C -0.408 175.451 175.900 -0.069 0.000 0.990 170 Y CA -0.881 57.181 58.100 -0.062 0.000 1.033 170 Y CB 1.529 39.963 38.460 -0.043 0.000 1.259 170 Y HN 0.244 nan 8.280 nan 0.000 0.461 171 V N 4.468 124.437 119.914 0.091 0.000 2.577 171 V HA 0.508 4.629 4.120 0.001 0.000 0.303 171 V C -0.727 175.440 176.094 0.122 0.000 1.042 171 V CA -0.786 61.537 62.300 0.039 0.000 0.872 171 V CB 1.753 33.502 31.823 -0.123 0.000 0.998 171 V HN 0.560 nan 8.190 nan 0.000 0.423 172 I N 3.839 124.516 120.570 0.178 0.000 2.465 172 I HA 0.905 5.075 4.170 0.001 0.000 0.291 172 I C -0.024 176.202 176.117 0.183 0.000 1.014 172 I CA -0.610 60.779 61.300 0.149 0.000 1.093 172 I CB 2.079 40.126 38.000 0.079 0.000 1.267 172 I HN 0.680 nan 8.210 nan 0.000 0.431 173 A N 3.933 126.834 122.820 0.135 0.000 2.520 173 A HA 0.954 5.275 4.320 0.001 0.000 0.298 173 A C -0.673 176.945 177.584 0.055 0.000 1.051 173 A CA -0.522 51.573 52.037 0.096 0.000 0.690 173 A CB 1.898 20.994 19.000 0.162 0.000 1.281 173 A HN 0.884 nan 8.150 nan 0.000 0.402 174 G N -0.234 108.580 108.800 0.024 0.000 2.718 174 G HA2 0.666 4.626 3.960 0.001 0.000 0.295 174 G HA3 0.666 4.626 3.960 0.001 0.000 0.295 174 G C -1.812 173.138 174.900 0.084 0.000 1.421 174 G CA -0.480 44.646 45.100 0.044 0.000 0.902 174 G HN 1.222 nan 8.290 nan 0.000 0.501 175 F N 1.694 121.606 119.950 -0.063 0.000 2.551 175 F HA 0.588 5.115 4.527 0.001 0.000 0.316 175 F C 1.215 176.998 175.800 -0.027 0.000 1.089 175 F CA 0.376 58.319 58.000 -0.095 0.000 0.915 175 F CB 2.125 41.062 39.000 -0.105 0.000 1.186 175 F HN 1.319 nan 8.300 nan 0.000 0.456 176 S N 2.819 117.908 115.700 -1.019 0.000 4.148 176 S HA -0.498 3.973 4.470 0.001 0.000 0.538 176 S C 1.651 176.134 174.600 -0.196 0.000 1.133 176 S CA 2.009 59.843 58.200 -0.611 0.000 3.548 176 S CB -1.710 61.078 63.200 -0.686 0.000 2.157 176 S HN 1.026 nan 8.310 nan 0.000 0.471 177 Q N 1.760 121.516 119.800 -0.073 0.000 2.112 177 Q HA -0.069 4.271 4.340 0.001 0.000 0.206 177 Q C 2.493 178.514 176.000 0.035 0.000 0.987 177 Q CA 2.161 58.017 55.803 0.088 0.000 0.858 177 Q CB -1.265 27.576 28.738 0.171 0.000 0.905 177 Q HN 0.884 nan 8.270 nan 0.000 0.420 178 G N 0.015 108.842 108.800 0.044 0.000 2.450 178 G HA2 -0.247 3.713 3.960 0.001 0.000 0.220 178 G HA3 -0.247 3.713 3.960 0.001 0.000 0.220 178 G C 1.416 176.297 174.900 -0.032 0.000 1.130 178 G CA 0.841 45.942 45.100 0.002 0.000 0.760 178 G HN 0.511 nan 8.290 nan 0.000 0.557 179 A N 0.370 123.167 122.820 -0.038 0.000 1.930 179 A HA 0.104 4.425 4.320 0.001 0.000 0.217 179 A C 2.666 180.236 177.584 -0.024 0.000 1.175 179 A CA 2.075 54.086 52.037 -0.043 0.000 0.627 179 A CB -0.651 18.302 19.000 -0.078 0.000 0.815 179 A HN 0.922 nan 8.150 nan 0.000 0.443 180 V N -0.864 119.041 119.914 -0.016 0.000 2.453 180 V HA -0.152 3.969 4.120 0.001 0.000 0.247 180 V C 2.105 178.183 176.094 -0.026 0.000 1.048 180 V CA 1.838 64.140 62.300 0.002 0.000 1.049 180 V CB -0.643 31.202 31.823 0.036 0.000 0.672 180 V HN 0.495 nan 8.190 nan 0.000 0.457 181 I N 1.438 121.968 120.570 -0.068 0.000 2.142 181 I HA -0.165 4.005 4.170 0.001 0.000 0.240 181 I C 3.035 179.108 176.117 -0.073 0.000 1.078 181 I CA 1.845 63.081 61.300 -0.107 0.000 1.343 181 I CB -0.917 36.965 38.000 -0.196 0.000 1.046 181 I HN 0.414 nan 8.210 nan 0.000 0.405 182 A N 1.105 123.890 122.820 -0.058 0.000 1.908 182 A HA -0.143 4.177 4.320 0.001 0.000 0.218 182 A C 2.437 180.018 177.584 -0.005 0.000 1.181 182 A CA 2.029 54.044 52.037 -0.037 0.000 0.627 182 A CB -1.448 17.533 19.000 -0.031 0.000 0.818 182 A HN 0.488 nan 8.150 nan 0.000 0.445 183 G N -0.329 108.492 108.800 0.035 0.000 2.402 183 G HA2 -0.219 3.742 3.960 0.001 0.000 0.216 183 G HA3 -0.219 3.742 3.960 0.001 0.000 0.216 183 G C 1.139 176.156 174.900 0.195 0.000 1.162 183 G CA 1.156 46.360 45.100 0.174 0.000 0.777 183 G HN 0.451 nan 8.290 nan 0.000 0.539 184 D N 0.610 121.052 120.400 0.070 0.000 2.144 184 D HA -0.076 4.564 4.640 0.001 0.000 0.199 184 D C 2.498 178.809 176.300 0.020 0.000 0.984 184 D CA 0.482 54.495 54.000 0.023 0.000 0.834 184 D CB -0.132 40.649 40.800 -0.031 0.000 0.955 184 D HN 0.372 nan 8.370 nan 0.000 0.465 185 I N 1.122 121.693 120.570 0.003 0.000 2.179 185 I HA -0.257 3.913 4.170 0.001 0.000 0.242 185 I C 2.505 178.631 176.117 0.015 0.000 1.088 185 I CA 1.083 62.372 61.300 -0.019 0.000 1.357 185 I CB -0.215 37.753 38.000 -0.053 0.000 1.051 185 I HN -0.077 nan 8.210 nan 0.000 0.409 186 A N -0.257 122.595 122.820 0.054 0.000 1.908 186 A HA -0.287 4.033 4.320 0.001 0.000 0.218 186 A C 2.475 180.170 177.584 0.184 0.000 1.181 186 A CA 2.353 54.442 52.037 0.087 0.000 0.627 186 A CB -1.000 18.008 19.000 0.014 0.000 0.818 186 A HN 0.414 nan 8.150 nan 0.000 0.445 187 S N -0.309 115.538 115.700 0.246 0.000 2.365 187 S HA -0.244 4.226 4.470 0.001 0.000 0.225 187 S C 1.714 176.349 174.600 0.059 0.000 1.039 187 S CA 2.029 60.314 58.200 0.141 0.000 1.033 187 S CB -0.557 62.660 63.200 0.028 0.000 0.887 187 S HN 0.609 nan 8.310 nan 0.000 0.447 188 D N 1.028 121.445 120.400 0.029 0.000 2.084 188 D HA -0.017 4.623 4.640 0.001 0.000 0.196 188 D C 1.977 178.277 176.300 -0.000 0.000 0.985 188 D CA 1.255 55.254 54.000 -0.001 0.000 0.826 188 D CB -0.592 40.195 40.800 -0.022 0.000 0.978 188 D HN 0.450 nan 8.370 nan 0.000 0.456 189 I N 1.144 121.713 120.570 -0.003 0.000 2.151 189 I HA -0.226 3.945 4.170 0.001 0.000 0.243 189 I C 2.495 178.621 176.117 0.016 0.000 1.080 189 I CA 1.550 62.844 61.300 -0.009 0.000 1.339 189 I CB -0.569 37.416 38.000 -0.025 0.000 1.039 189 I HN 0.041 nan 8.210 nan 0.000 0.409 190 G N 0.358 109.186 108.800 0.046 0.000 2.462 190 G HA2 -0.211 3.750 3.960 0.001 0.000 0.220 190 G HA3 -0.211 3.750 3.960 0.001 0.000 0.220 190 G C 1.193 176.118 174.900 0.041 0.000 1.121 190 G CA 0.678 45.816 45.100 0.063 0.000 0.758 190 G HN 0.450 nan 8.290 nan 0.000 0.559 191 N N 0.274 118.989 118.700 0.025 0.000 2.275 191 N HA 0.173 4.913 4.740 0.001 0.000 0.236 191 N C 1.254 176.765 175.510 0.003 0.000 1.154 191 N CA 0.430 53.487 53.050 0.011 0.000 0.866 191 N CB 0.766 39.254 38.487 0.001 0.000 1.093 191 N HN 0.302 nan 8.380 nan 0.000 0.515 192 G N 1.923 110.725 108.800 0.003 0.000 2.225 192 G HA2 -0.321 3.639 3.960 0.001 0.000 0.267 192 G HA3 -0.321 3.639 3.960 0.001 0.000 0.267 192 G C 0.798 175.692 174.900 -0.011 0.000 1.024 192 G CA 0.030 45.128 45.100 -0.003 0.000 0.784 192 G HN 0.406 nan 8.290 nan 0.000 0.507 193 R N -0.061 120.431 120.500 -0.014 0.000 2.334 193 R HA 0.416 4.756 4.340 0.001 0.000 0.216 193 R C 1.620 177.901 176.300 -0.031 0.000 0.905 193 R CA 0.578 56.666 56.100 -0.021 0.000 1.064 193 R CB 0.212 30.499 30.300 -0.022 0.000 1.046 193 R HN 1.424 nan 8.270 nan 0.000 0.508 194 G N 1.807 110.586 108.800 -0.034 0.000 2.725 194 G HA2 -0.212 3.749 3.960 0.001 0.000 0.220 194 G HA3 -0.212 3.749 3.960 0.001 0.000 0.220 194 G C -2.090 172.767 174.900 -0.071 0.000 1.357 194 G CA -0.503 44.566 45.100 -0.051 0.000 0.866 194 G HN 0.033 nan 8.290 nan 0.000 0.548 195 P HA 0.269 nan 4.420 nan 0.000 0.245 195 P C 0.419 177.652 177.300 -0.111 0.000 1.212 195 P CA 0.777 63.816 63.100 -0.102 0.000 0.774 195 P CB 0.336 31.960 31.700 -0.127 0.000 0.999 196 V N 0.050 119.889 119.914 -0.124 0.000 3.040 196 V HA 0.292 4.413 4.120 0.001 0.000 0.312 196 V C -0.489 175.575 176.094 -0.051 0.000 1.115 196 V CA -0.727 61.507 62.300 -0.111 0.000 0.998 196 V CB 2.327 33.998 31.823 -0.253 0.000 1.042 196 V HN -0.236 nan 8.190 nan 0.000 0.433 197 D N 1.604 121.999 120.400 -0.010 0.000 2.345 197 D HA 0.139 4.780 4.640 0.001 0.000 0.247 197 D C 1.078 177.389 176.300 0.017 0.000 1.108 197 D CA -0.079 53.925 54.000 0.006 0.000 0.894 197 D CB 1.004 41.814 40.800 0.018 0.000 1.203 197 D HN 0.662 nan 8.370 nan 0.000 0.430 198 E N 2.375 122.585 120.200 0.016 0.000 2.086 198 E HA -0.300 4.051 4.350 0.001 0.000 0.205 198 E C 0.867 177.489 176.600 0.035 0.000 1.027 198 E CA 1.715 58.130 56.400 0.025 0.000 0.830 198 E CB 0.010 29.726 29.700 0.026 0.000 0.751 198 E HN 0.646 nan 8.360 nan 0.000 0.456 199 D N 0.124 120.544 120.400 0.033 0.000 2.310 199 D HA -0.158 4.482 4.640 0.001 0.000 0.212 199 D C 1.993 178.317 176.300 0.039 0.000 0.965 199 D CA 0.443 54.462 54.000 0.032 0.000 0.879 199 D CB -0.407 40.407 40.800 0.024 0.000 0.921 199 D HN 0.263 nan 8.370 nan 0.000 0.510 200 L N 0.441 121.702 121.223 0.064 0.000 2.554 200 L HA 0.074 4.414 4.340 0.001 0.000 0.226 200 L C 0.490 177.451 176.870 0.152 0.000 1.137 200 L CA 0.253 55.157 54.840 0.107 0.000 0.863 200 L CB 0.311 42.479 42.059 0.181 0.000 0.985 200 L HN -0.154 nan 8.230 nan 0.000 0.451 201 V N 0.291 120.269 119.914 0.107 0.000 2.350 201 V HA 0.092 4.213 4.120 0.001 0.000 0.276 201 V C 1.098 177.224 176.094 0.054 0.000 1.028 201 V CA -0.438 61.924 62.300 0.104 0.000 0.860 201 V CB 1.675 33.542 31.823 0.074 0.000 0.990 201 V HN 0.058 nan 8.190 nan 0.000 0.453 202 L N 4.040 125.276 121.223 0.021 0.000 2.056 202 L HA 0.338 4.678 4.340 0.001 0.000 0.207 202 L C 1.155 178.029 176.870 0.006 0.000 1.078 202 L CA 1.838 56.656 54.840 -0.037 0.000 0.749 202 L CB -0.576 41.401 42.059 -0.137 0.000 0.901 202 L HN 0.899 nan 8.230 nan 0.000 0.433 203 G N -2.465 106.384 108.800 0.081 0.000 2.411 203 G HA2 0.486 4.447 3.960 0.001 0.000 0.295 203 G HA3 0.486 4.447 3.960 0.001 0.000 0.295 203 G C -2.097 173.084 174.900 0.468 0.000 1.542 203 G CA -0.550 44.733 45.100 0.304 0.000 0.814 203 G HN -0.202 nan 8.290 nan 0.000 0.557 204 V N 0.072 120.214 119.914 0.379 0.000 2.735 204 V HA 0.862 4.982 4.120 0.001 0.000 0.310 204 V C -0.166 175.846 176.094 -0.137 0.000 1.061 204 V CA -0.672 61.734 62.300 0.177 0.000 0.913 204 V CB 2.233 34.025 31.823 -0.052 0.000 1.005 204 V HN 0.898 nan 8.190 nan 0.000 0.428 205 T N 5.291 119.689 114.554 -0.260 0.000 2.879 205 T HA 0.648 4.998 4.350 0.001 0.000 0.290 205 T C -0.798 173.746 174.700 -0.259 0.000 0.993 205 T CA -0.325 61.492 62.100 -0.471 0.000 0.975 205 T CB 0.966 69.326 68.868 -0.846 0.000 0.981 205 T HN 0.405 nan 8.240 nan 0.000 0.439 206 L N 4.433 125.502 121.223 -0.257 0.000 2.313 206 L HA 0.648 4.988 4.340 0.001 0.000 0.283 206 L C -0.512 176.229 176.870 -0.215 0.000 1.013 206 L CA -0.922 53.812 54.840 -0.177 0.000 0.816 206 L CB 1.485 43.466 42.059 -0.131 0.000 1.236 206 L HN 0.504 nan 8.230 nan 0.000 0.419 207 I N 3.276 123.737 120.570 -0.181 0.000 2.354 207 I HA 0.456 4.626 4.170 0.001 0.000 0.292 207 I C 0.745 176.737 176.117 -0.207 0.000 0.989 207 I CA -0.728 60.410 61.300 -0.272 0.000 1.188 207 I CB 1.748 39.583 38.000 -0.274 0.000 1.342 207 I HN 0.867 nan 8.210 nan 0.000 0.457 208 A N 4.101 126.775 122.820 -0.244 0.000 2.519 208 A HA -0.213 4.107 4.320 0.001 0.000 0.297 208 A C 0.029 177.557 177.584 -0.095 0.000 1.472 208 A CA 0.471 52.449 52.037 -0.099 0.000 0.739 208 A CB -1.552 17.428 19.000 -0.032 0.000 1.096 208 A HN 0.826 nan 8.150 nan 0.000 0.414 209 D N 0.219 120.582 120.400 -0.061 0.000 2.339 209 D HA 0.443 5.083 4.640 0.001 0.000 0.241 209 D C 1.482 177.783 176.300 0.003 0.000 1.183 209 D CA 0.742 54.726 54.000 -0.027 0.000 0.859 209 D CB 0.485 41.285 40.800 -0.000 0.000 1.067 209 D HN 0.514 nan 8.370 nan 0.000 0.484 210 G N 3.809 112.614 108.800 0.007 0.000 2.653 210 G HA2 -0.187 3.773 3.960 0.001 0.000 0.212 210 G HA3 -0.187 3.773 3.960 0.001 0.000 0.212 210 G C 1.230 176.133 174.900 0.005 0.000 1.138 210 G CA 0.115 45.222 45.100 0.012 0.000 0.782 210 G HN 0.450 nan 8.290 nan 0.000 0.535 211 R N -0.551 119.953 120.500 0.006 0.000 2.508 211 R HA 0.149 4.489 4.340 0.001 0.000 0.300 211 R C 0.763 177.054 176.300 -0.016 0.000 0.970 211 R CA -0.569 55.520 56.100 -0.018 0.000 1.102 211 R CB 0.384 30.669 30.300 -0.024 0.000 1.246 211 R HN 0.232 nan 8.270 nan 0.000 0.539 212 R N 1.996 122.505 120.500 0.014 0.000 2.537 212 R HA -0.066 4.274 4.340 0.001 0.000 0.281 212 R C -0.739 175.565 176.300 0.005 0.000 0.988 212 R CA 0.926 57.044 56.100 0.031 0.000 1.077 212 R CB 0.437 30.761 30.300 0.039 0.000 0.932 212 R HN 0.059 nan 8.270 nan 0.000 0.409 213 Q N 3.741 123.539 119.800 -0.003 0.000 2.353 213 Q HA 0.319 4.659 4.340 0.001 0.000 0.268 213 Q C -0.508 175.500 176.000 0.012 0.000 1.045 213 Q CA -0.927 54.869 55.803 -0.013 0.000 0.811 213 Q CB 2.324 31.030 28.738 -0.053 0.000 1.305 213 Q HN 0.442 nan 8.270 nan 0.000 0.447 214 M N 1.205 120.815 119.600 0.017 0.000 2.248 214 M HA 0.110 4.590 4.480 0.001 0.000 0.345 214 M C 1.149 177.461 176.300 0.021 0.000 1.243 214 M CA 1.555 56.871 55.300 0.026 0.000 1.090 214 M CB 0.114 32.729 32.600 0.025 0.000 1.683 214 M HN 1.095 nan 8.290 nan 0.000 0.450 215 G N 2.583 111.403 108.800 0.033 0.000 2.358 215 G HA2 -0.214 3.747 3.960 0.001 0.000 0.224 215 G HA3 -0.214 3.747 3.960 0.001 0.000 0.224 215 G C 0.020 174.946 174.900 0.043 0.000 1.073 215 G CA 0.095 45.214 45.100 0.031 0.000 0.635 215 G HN 0.713 nan 8.290 nan 0.000 0.509 216 V N 1.893 121.828 119.914 0.035 0.000 2.385 216 V HA 0.677 4.798 4.120 0.001 0.000 0.269 216 V C 0.739 176.972 176.094 0.233 0.000 1.043 216 V CA 1.361 63.691 62.300 0.050 0.000 0.906 216 V CB 0.445 32.197 31.823 -0.119 0.000 0.995 216 V HN 2.489 nan 8.190 nan 0.000 0.467 217 G N 5.588 114.598 108.800 0.349 0.000 2.730 217 G HA2 -0.119 3.841 3.960 0.001 0.000 0.686 217 G HA3 -0.119 3.841 3.960 0.001 0.000 0.686 217 G C -0.794 174.189 174.900 0.140 0.000 1.343 217 G CA -0.539 44.761 45.100 0.333 0.000 0.826 217 G HN 0.979 nan 8.290 nan 0.000 0.582 218 Q N 0.195 120.031 119.800 0.060 0.000 2.314 218 Q HA 0.332 4.673 4.340 0.001 0.000 0.258 218 Q C -0.185 175.823 176.000 0.014 0.000 0.954 218 Q CA -0.164 55.664 55.803 0.041 0.000 0.890 218 Q CB 1.396 30.157 28.738 0.038 0.000 1.210 218 Q HN 0.585 nan 8.270 nan 0.000 0.410 219 D N 2.082 122.497 120.400 0.026 0.000 2.468 219 D HA 0.204 4.844 4.640 0.001 0.000 0.218 219 D C -1.003 175.302 176.300 0.008 0.000 1.155 219 D CA -0.280 53.733 54.000 0.021 0.000 0.924 219 D CB 0.398 41.220 40.800 0.036 0.000 1.029 219 D HN 0.091 nan 8.370 nan 0.000 0.515 220 V N 3.472 123.365 119.914 -0.035 0.000 2.406 220 V HA 0.722 4.842 4.120 0.001 0.000 0.272 220 V C 1.190 177.338 176.094 0.090 0.000 1.043 220 V CA 0.516 62.771 62.300 -0.075 0.000 0.915 220 V CB 0.476 32.073 31.823 -0.376 0.000 0.988 220 V HN 0.817 nan 8.190 nan 0.000 0.466 221 G N 7.246 116.018 108.800 -0.046 0.000 2.587 221 G HA2 -0.098 3.863 3.960 0.001 0.000 0.212 221 G HA3 -0.098 3.863 3.960 0.001 0.000 0.212 221 G C -2.618 172.126 174.900 -0.259 0.000 1.327 221 G CA -0.350 44.560 45.100 -0.317 0.000 0.898 221 G HN 0.589 nan 8.290 nan 0.000 0.551 222 P HA 0.224 nan 4.420 nan 0.000 0.226 222 P C -0.045 177.253 177.300 -0.003 0.000 1.758 222 P CA -0.585 62.373 63.100 -0.238 0.000 0.896 222 P CB -0.523 30.988 31.700 -0.315 0.000 1.784 223 N N 2.292 121.066 118.700 0.122 0.000 2.454 223 N HA 0.104 4.844 4.740 0.001 0.000 0.254 223 N C -2.086 173.493 175.510 0.116 0.000 1.228 223 N CA -1.024 52.148 53.050 0.203 0.000 0.900 223 N CB -0.350 38.241 38.487 0.174 0.000 1.089 223 N HN 0.182 nan 8.380 nan 0.000 0.449 224 P HA 0.222 nan 4.420 nan 0.000 0.278 224 P C -0.946 176.392 177.300 0.064 0.000 1.238 224 P CA -0.564 62.582 63.100 0.077 0.000 0.794 224 P CB 0.519 32.264 31.700 0.075 0.000 0.955 225 A N 1.687 124.535 122.820 0.047 0.000 2.425 225 A HA 0.629 4.949 4.320 0.001 0.000 0.249 225 A C 0.754 178.363 177.584 0.041 0.000 1.084 225 A CA 0.863 52.924 52.037 0.040 0.000 0.781 225 A CB -0.664 18.355 19.000 0.031 0.000 1.019 225 A HN 0.806 nan 8.150 nan 0.000 0.490 226 G N 0.661 109.485 108.800 0.040 0.000 2.368 226 G HA2 0.514 4.474 3.960 0.001 0.000 0.269 226 G HA3 0.514 4.474 3.960 0.001 0.000 0.269 226 G C -1.298 173.626 174.900 0.040 0.000 1.291 226 G CA -0.010 45.115 45.100 0.042 0.000 0.903 226 G HN 1.496 nan 8.290 nan 0.000 0.483 227 Q N -1.134 118.692 119.800 0.044 0.000 2.575 227 Q HA 0.615 4.955 4.340 0.001 0.000 0.290 227 Q C 0.100 176.125 176.000 0.041 0.000 0.963 227 Q CA -0.739 55.085 55.803 0.034 0.000 0.783 227 Q CB 1.377 30.127 28.738 0.020 0.000 1.467 227 Q HN 1.469 nan 8.270 nan 0.000 0.402 228 G N -0.082 108.733 108.800 0.025 0.000 2.544 228 G HA2 0.334 4.294 3.960 0.001 0.000 0.242 228 G HA3 0.334 4.294 3.960 0.001 0.000 0.242 228 G C 0.835 175.741 174.900 0.010 0.000 1.247 228 G CA -0.057 45.057 45.100 0.023 0.000 0.840 228 G HN 0.793 nan 8.290 nan 0.000 0.578 229 A N 0.452 123.275 122.820 0.004 0.000 2.024 229 A HA -0.077 4.243 4.320 0.001 0.000 0.220 229 A C 1.987 179.491 177.584 -0.134 0.000 1.164 229 A CA 1.835 53.815 52.037 -0.095 0.000 0.643 229 A CB -0.265 18.653 19.000 -0.137 0.000 0.806 229 A HN 0.753 nan 8.150 nan 0.000 0.451 230 E N -0.760 119.397 120.200 -0.072 0.000 2.427 230 E HA -0.056 4.294 4.350 0.001 0.000 0.196 230 E C 1.300 177.863 176.600 -0.063 0.000 1.028 230 E CA 0.218 56.584 56.400 -0.057 0.000 0.864 230 E CB -0.001 29.683 29.700 -0.026 0.000 0.813 230 E HN 0.575 nan 8.360 nan 0.000 0.514 231 I N 0.351 120.889 120.570 -0.053 0.000 2.499 231 I HA -0.144 4.027 4.170 0.001 0.000 0.243 231 I C 2.781 178.902 176.117 0.007 0.000 1.085 231 I CA 1.389 62.663 61.300 -0.043 0.000 1.422 231 I CB -1.574 36.404 38.000 -0.036 0.000 1.165 231 I HN 0.102 nan 8.210 nan 0.000 0.440 232 T N -0.420 114.133 114.554 -0.003 0.000 2.962 232 T HA -0.063 4.287 4.350 0.001 0.000 0.270 232 T C 1.355 176.042 174.700 -0.021 0.000 1.088 232 T CA 0.915 63.021 62.100 0.011 0.000 1.127 232 T CB -0.186 68.710 68.868 0.045 0.000 0.883 232 T HN 0.055 nan 8.240 nan 0.000 0.493 233 L N 0.504 121.682 121.223 -0.075 0.000 2.818 233 L HA 0.401 4.741 4.340 0.001 0.000 0.243 233 L C 1.757 178.626 176.870 -0.002 0.000 1.185 233 L CA -0.159 54.620 54.840 -0.101 0.000 0.988 233 L CB -0.947 40.955 42.059 -0.262 0.000 1.292 233 L HN 0.479 nan 8.230 nan 0.000 0.519 234 H N 0.283 119.310 119.070 -0.071 0.000 2.353 234 H HA -0.270 4.286 4.556 0.001 0.000 0.298 234 H C 1.993 177.296 175.328 -0.041 0.000 1.103 234 H CA 1.984 58.002 56.048 -0.050 0.000 1.293 234 H CB 0.651 30.388 29.762 -0.040 0.000 1.372 234 H HN 0.507 nan 8.280 nan 0.000 0.501 235 E N 0.892 121.028 120.200 -0.107 0.000 2.077 235 E HA -0.086 4.265 4.350 0.001 0.000 0.193 235 E C 0.526 177.067 176.600 -0.098 0.000 0.989 235 E CA 0.769 57.076 56.400 -0.155 0.000 0.800 235 E CB -0.193 29.451 29.700 -0.093 0.000 0.746 235 E HN 0.164 nan 8.360 nan 0.000 0.452 236 V N 3.536 123.415 119.914 -0.059 0.000 2.452 236 V HA -0.029 4.091 4.120 0.001 0.000 0.286 236 V C -1.474 174.596 176.094 -0.040 0.000 0.995 236 V CA -0.110 62.163 62.300 -0.045 0.000 1.116 236 V CB 0.389 32.185 31.823 -0.045 0.000 0.954 236 V HN 0.406 nan 8.190 nan 0.000 0.473 237 P HA 0.048 nan 4.420 nan 0.000 0.218 237 P C 1.594 178.883 177.300 -0.020 0.000 1.151 237 P CA 1.171 64.251 63.100 -0.033 0.000 0.850 237 P CB 0.236 31.914 31.700 -0.037 0.000 0.801 238 A N 0.825 123.636 122.820 -0.015 0.000 1.915 238 A HA -0.228 4.092 4.320 0.001 0.000 0.220 238 A C 2.336 179.925 177.584 0.009 0.000 1.198 238 A CA 2.101 54.138 52.037 -0.001 0.000 0.647 238 A CB -1.837 17.169 19.000 0.009 0.000 0.825 238 A HN 0.120 nan 8.150 nan 0.000 0.456 239 L N -0.931 120.299 121.223 0.011 0.000 2.013 239 L HA -0.239 4.102 4.340 0.001 0.000 0.212 239 L C 2.924 179.801 176.870 0.011 0.000 1.073 239 L CA 1.765 56.617 54.840 0.019 0.000 0.753 239 L CB -0.792 41.269 42.059 0.003 0.000 0.890 239 L HN 0.536 nan 8.230 nan 0.000 0.432 240 S N -0.318 115.384 115.700 0.002 0.000 2.351 240 S HA -0.247 4.223 4.470 0.001 0.000 0.220 240 S C 2.144 176.739 174.600 -0.008 0.000 1.035 240 S CA 1.490 59.690 58.200 -0.001 0.000 1.031 240 S CB -0.259 62.938 63.200 -0.004 0.000 0.928 240 S HN 0.455 nan 8.310 nan 0.000 0.433 241 A N 0.640 123.453 122.820 -0.011 0.000 1.986 241 A HA -0.063 4.258 4.320 0.001 0.000 0.220 241 A C 1.938 179.511 177.584 -0.017 0.000 1.171 241 A CA 1.486 53.513 52.037 -0.016 0.000 0.640 241 A CB -0.631 18.360 19.000 -0.016 0.000 0.811 241 A HN 0.527 nan 8.150 nan 0.000 0.451 242 L N -1.605 119.612 121.223 -0.009 0.000 2.599 242 L HA 0.268 4.609 4.340 0.001 0.000 0.230 242 L C 1.601 178.476 176.870 0.008 0.000 1.141 242 L CA 1.246 56.080 54.840 -0.010 0.000 0.877 242 L CB -0.216 41.840 42.059 -0.005 0.000 1.009 242 L HN 0.681 nan 8.230 nan 0.000 0.447 243 G N -0.458 108.339 108.800 -0.006 0.000 2.168 243 G HA2 -0.140 3.820 3.960 0.001 0.000 0.197 243 G HA3 -0.140 3.820 3.960 0.001 0.000 0.197 243 G C -0.073 174.808 174.900 -0.032 0.000 0.997 243 G CA 0.119 45.208 45.100 -0.019 0.000 0.658 243 G HN 0.186 nan 8.290 nan 0.000 0.513 244 L N 0.347 121.561 121.223 -0.016 0.000 2.489 244 L HA 0.659 5.000 4.340 0.001 0.000 0.257 244 L C 0.133 177.028 176.870 0.043 0.000 1.215 244 L CA -0.544 54.294 54.840 -0.003 0.000 0.915 244 L CB -0.602 41.339 42.059 -0.197 0.000 1.146 244 L HN 0.483 nan 8.230 nan 0.000 0.494 245 T N 1.064 115.653 114.554 0.058 0.000 2.834 245 T HA 0.405 4.755 4.350 0.001 0.000 0.298 245 T C 0.558 175.303 174.700 0.075 0.000 0.966 245 T CA -0.382 61.746 62.100 0.047 0.000 1.141 245 T CB 0.481 69.366 68.868 0.028 0.000 0.905 245 T HN 0.410 nan 8.240 nan 0.000 0.535 246 M N 5.588 125.221 119.600 0.055 0.000 2.266 246 M HA 0.143 4.623 4.480 0.001 0.000 0.340 246 M C 1.651 178.002 176.300 0.084 0.000 1.486 246 M CA -0.057 55.272 55.300 0.049 0.000 1.209 246 M CB 0.029 32.635 32.600 0.011 0.000 1.714 246 M HN 0.957 nan 8.290 nan 0.000 0.459 247 T N -0.561 113.999 114.554 0.011 0.000 3.148 247 T HA 0.347 4.697 4.350 0.001 0.000 0.253 247 T C 1.058 175.577 174.700 -0.301 0.000 1.134 247 T CA 0.312 62.380 62.100 -0.053 0.000 1.051 247 T CB -0.186 68.653 68.868 -0.049 0.000 0.959 247 T HN 0.917 nan 8.240 nan 0.000 0.525 248 G N 2.194 110.725 108.800 -0.447 0.000 2.645 248 G HA2 -0.118 3.842 3.960 0.001 0.000 0.246 248 G HA3 -0.118 3.842 3.960 0.001 0.000 0.246 248 G C -2.848 171.803 174.900 -0.415 0.000 1.322 248 G CA -0.645 43.975 45.100 -0.801 0.000 0.898 248 G HN 0.515 nan 8.290 nan 0.000 0.573 249 P HA 0.351 nan 4.420 nan 0.000 0.271 249 P C 0.032 177.211 177.300 -0.201 0.000 1.218 249 P CA -0.132 62.839 63.100 -0.215 0.000 0.780 249 P CB 0.453 32.058 31.700 -0.158 0.000 0.901 250 R N 3.447 123.821 120.500 -0.210 0.000 2.347 250 R HA 0.239 4.580 4.340 0.001 0.000 0.304 250 R C -2.014 174.180 176.300 -0.177 0.000 1.072 250 R CA -1.423 54.556 56.100 -0.203 0.000 0.980 250 R CB -0.299 29.838 30.300 -0.270 0.000 0.986 250 R HN 0.402 nan 8.270 nan 0.000 0.448 251 P HA 0.049 nan 4.420 nan 0.000 0.271 251 P C 0.475 177.722 177.300 -0.089 0.000 1.233 251 P CA 0.367 63.412 63.100 -0.092 0.000 0.764 251 P CB 0.887 32.547 31.700 -0.066 0.000 0.825 252 G N 2.584 111.335 108.800 -0.082 0.000 2.162 252 G HA2 -0.059 3.901 3.960 0.001 0.000 0.260 252 G HA3 -0.059 3.901 3.960 0.001 0.000 0.260 252 G C 0.716 175.561 174.900 -0.092 0.000 0.976 252 G CA 0.413 45.473 45.100 -0.066 0.000 0.655 252 G HN 0.978 nan 8.290 nan 0.000 0.533 253 G N -0.751 107.945 108.800 -0.173 0.000 2.564 253 G HA2 -0.088 3.873 3.960 0.001 0.000 0.273 253 G HA3 -0.088 3.873 3.960 0.001 0.000 0.273 253 G C 0.444 175.166 174.900 -0.296 0.000 1.242 253 G CA 0.599 45.512 45.100 -0.312 0.000 0.951 253 G HN 1.000 nan 8.290 nan 0.000 0.564 254 F N 3.345 123.288 119.950 -0.011 0.000 2.692 254 F HA 0.429 4.957 4.527 0.001 0.000 0.303 254 F C 2.215 178.014 175.800 -0.000 0.000 1.114 254 F CA 1.223 59.219 58.000 -0.006 0.000 1.361 254 F CB -0.281 38.719 39.000 0.000 0.000 1.063 254 F HN 1.413 nan 8.300 nan 0.000 0.550 255 G N 1.464 110.334 108.800 0.117 0.000 2.634 255 G HA2 -0.381 3.579 3.960 0.001 0.000 0.309 255 G HA3 -0.381 3.579 3.960 0.001 0.000 0.309 255 G C 1.452 176.404 174.900 0.087 0.000 1.265 255 G CA 0.627 45.773 45.100 0.076 0.000 0.998 255 G HN 0.542 nan 8.290 nan 0.000 0.551 256 A N -0.689 122.172 122.820 0.069 0.000 2.168 256 A HA 0.417 4.738 4.320 0.001 0.000 0.215 256 A C 2.400 180.027 177.584 0.072 0.000 1.152 256 A CA 1.795 53.869 52.037 0.061 0.000 0.716 256 A CB -0.233 18.793 19.000 0.044 0.000 0.794 256 A HN 0.795 nan 8.150 nan 0.000 0.465 257 L N -1.022 120.256 121.223 0.092 0.000 2.591 257 L HA -0.018 4.322 4.340 0.001 0.000 0.228 257 L C 1.664 178.589 176.870 0.093 0.000 1.133 257 L CA 0.568 55.456 54.840 0.082 0.000 0.880 257 L CB -0.198 41.901 42.059 0.067 0.000 1.033 257 L HN 0.393 nan 8.230 nan 0.000 0.450 258 D N 0.827 121.314 120.400 0.145 0.000 2.182 258 D HA -0.219 4.422 4.640 0.001 0.000 0.201 258 D C 1.933 178.301 176.300 0.114 0.000 0.986 258 D CA 1.343 55.453 54.000 0.182 0.000 0.847 258 D CB 0.227 41.128 40.800 0.169 0.000 0.942 258 D HN 0.369 nan 8.370 nan 0.000 0.467 259 N N -0.012 118.742 118.700 0.089 0.000 2.446 259 N HA -0.085 4.655 4.740 0.001 0.000 0.179 259 N C 0.999 176.562 175.510 0.090 0.000 1.054 259 N CA 0.476 53.576 53.050 0.083 0.000 0.905 259 N CB -0.075 38.457 38.487 0.076 0.000 0.973 259 N HN 0.263 nan 8.380 nan 0.000 0.448 260 R N -0.620 119.928 120.500 0.080 0.000 2.404 260 R HA 0.193 4.534 4.340 0.001 0.000 0.237 260 R C -0.161 176.189 176.300 0.083 0.000 0.907 260 R CA 0.017 56.188 56.100 0.118 0.000 1.063 260 R CB 0.488 30.858 30.300 0.117 0.000 1.134 260 R HN 0.034 nan 8.270 nan 0.000 0.529 261 T N 2.372 116.891 114.554 -0.057 0.000 2.727 261 T HA 0.248 4.598 4.350 0.001 0.000 0.298 261 T C -0.223 174.332 174.700 -0.242 0.000 0.942 261 T CA -0.457 61.481 62.100 -0.270 0.000 0.997 261 T CB 0.731 69.165 68.868 -0.723 0.000 0.917 261 T HN 0.052 nan 8.240 nan 0.000 0.487 262 N N 3.280 121.825 118.700 -0.259 0.000 2.456 262 N HA 0.369 5.109 4.740 0.001 0.000 0.296 262 N C -0.408 174.939 175.510 -0.272 0.000 1.102 262 N CA -0.638 52.264 53.050 -0.246 0.000 0.924 262 N CB 1.851 40.139 38.487 -0.332 0.000 1.186 262 N HN 0.500 nan 8.380 nan 0.000 0.492 263 Q N 1.216 120.894 119.800 -0.203 0.000 2.330 263 Q HA 0.593 4.933 4.340 0.001 0.000 0.269 263 Q C -1.245 174.623 176.000 -0.220 0.000 1.022 263 Q CA -0.339 55.363 55.803 -0.169 0.000 0.796 263 Q CB 1.470 30.181 28.738 -0.044 0.000 1.271 263 Q HN 0.544 nan 8.270 nan 0.000 0.450 264 I N 2.270 122.651 120.570 -0.315 0.000 2.465 264 I HA 0.572 4.742 4.170 0.001 0.000 0.291 264 I C -1.161 174.755 176.117 -0.334 0.000 1.014 264 I CA -0.936 60.081 61.300 -0.471 0.000 1.093 264 I CB 1.846 39.299 38.000 -0.913 0.000 1.267 264 I HN 0.613 nan 8.210 nan 0.000 0.431 265 c N 4.641 123.161 118.600 -0.134 0.000 2.701 265 c HA 0.735 5.305 4.570 0.001 0.000 0.336 265 c C 0.290 174.564 174.090 0.305 0.000 1.123 265 c CA -0.340 56.043 56.329 0.090 0.000 1.326 265 c CB 0.757 43.322 42.510 0.091 0.000 1.833 265 c HN 0.951 nan 8.230 nan 0.000 0.473 266 G N 3.348 112.412 108.800 0.440 0.000 2.370 266 G HA2 0.425 4.386 3.960 0.001 0.000 0.272 266 G HA3 0.425 4.386 3.960 0.001 0.000 0.272 266 G C 0.248 175.243 174.900 0.159 0.000 1.208 266 G CA 0.183 45.466 45.100 0.306 0.000 0.856 266 G HN 1.425 nan 8.290 nan 0.000 0.500 267 S N 1.568 117.371 115.700 0.171 0.000 2.714 267 S HA 0.369 4.839 4.470 0.001 0.000 0.318 267 S C 1.616 176.184 174.600 -0.053 0.000 1.219 267 S CA 0.970 59.220 58.200 0.083 0.000 1.175 267 S CB -0.585 62.690 63.200 0.124 0.000 0.961 267 S HN 2.135 nan 8.310 nan 0.000 0.518 268 G N 3.686 112.450 108.800 -0.059 0.000 2.192 268 G HA2 -0.180 3.780 3.960 0.001 0.000 0.193 268 G HA3 -0.180 3.780 3.960 0.001 0.000 0.193 268 G C -0.271 174.557 174.900 -0.118 0.000 0.999 268 G CA -0.070 44.951 45.100 -0.131 0.000 0.659 268 G HN 0.756 nan 8.290 nan 0.000 0.503 269 D N 1.052 121.425 120.400 -0.045 0.000 2.365 269 D HA 0.425 5.065 4.640 0.001 0.000 0.237 269 D C 1.806 178.126 176.300 0.034 0.000 1.190 269 D CA -0.464 53.548 54.000 0.021 0.000 0.867 269 D CB 0.438 41.329 40.800 0.152 0.000 1.050 269 D HN 0.181 nan 8.370 nan 0.000 0.491 270 L N 4.144 125.364 121.223 -0.005 0.000 2.465 270 L HA -0.083 4.257 4.340 0.001 0.000 0.224 270 L C 1.870 178.813 176.870 0.122 0.000 1.145 270 L CA 0.131 54.984 54.840 0.023 0.000 0.834 270 L CB -0.099 41.911 42.059 -0.081 0.000 0.944 270 L HN 0.546 nan 8.230 nan 0.000 0.451 271 I N 0.035 120.644 120.570 0.065 0.000 2.286 271 I HA -0.206 3.965 4.170 0.001 0.000 0.245 271 I C 2.227 178.382 176.117 0.064 0.000 1.104 271 I CA 1.305 62.632 61.300 0.046 0.000 1.397 271 I CB -0.840 37.151 38.000 -0.015 0.000 1.072 271 I HN 0.506 nan 8.210 nan 0.000 0.417 272 c N -2.103 116.546 118.600 0.082 0.000 3.336 272 c HA 0.393 4.963 4.570 0.001 0.000 0.291 272 c C 1.275 175.410 174.090 0.075 0.000 1.363 272 c CA -0.450 55.920 56.329 0.069 0.000 1.737 272 c CB -0.571 41.976 42.510 0.062 0.000 2.274 272 c HN 0.361 nan 8.230 nan 0.000 0.663 273 S N 1.411 117.161 115.700 0.084 0.000 2.395 273 S HA 0.707 5.178 4.470 0.001 0.000 0.207 273 S C -0.408 174.243 174.600 0.084 0.000 1.454 273 S CA 0.301 58.546 58.200 0.074 0.000 1.211 273 S CB -0.047 63.192 63.200 0.065 0.000 1.093 273 S HN 0.829 nan 8.310 nan 0.000 0.472 274 A N 5.677 128.568 122.820 0.119 0.000 2.256 274 A HA 0.790 5.110 4.320 0.001 0.000 0.317 274 A C -2.869 174.814 177.584 0.165 0.000 1.318 274 A CA -1.548 50.616 52.037 0.212 0.000 0.894 274 A CB 0.418 19.617 19.000 0.333 0.000 1.165 274 A HN 0.579 nan 8.150 nan 0.000 0.525 275 P HA 0.344 nan 4.420 nan 0.000 0.286 275 P C 0.383 177.761 177.300 0.131 0.000 1.261 275 P CA -0.439 62.710 63.100 0.082 0.000 0.821 275 P CB 1.023 32.734 31.700 0.020 0.000 1.013 276 E N 0.872 121.139 120.200 0.111 0.000 2.097 276 E HA -0.288 4.062 4.350 0.001 0.000 0.196 276 E C 1.490 178.161 176.600 0.118 0.000 1.000 276 E CA 1.632 58.109 56.400 0.128 0.000 0.804 276 E CB -0.378 29.370 29.700 0.080 0.000 0.740 276 E HN 0.524 nan 8.360 nan 0.000 0.454 277 Q N 0.279 120.111 119.800 0.052 0.000 2.364 277 Q HA -0.082 4.258 4.340 0.001 0.000 0.209 277 Q C 1.884 177.859 176.000 -0.041 0.000 0.977 277 Q CA 1.340 57.149 55.803 0.011 0.000 0.885 277 Q CB -0.235 28.496 28.738 -0.012 0.000 0.941 277 Q HN 0.326 nan 8.270 nan 0.000 0.464 278 A N -0.282 122.478 122.820 -0.101 0.000 1.968 278 A HA 0.056 4.376 4.320 0.001 0.000 0.217 278 A C 0.240 177.545 177.584 -0.464 0.000 1.169 278 A CA 0.639 52.458 52.037 -0.364 0.000 0.638 278 A CB -0.023 18.608 19.000 -0.615 0.000 0.812 278 A HN 0.260 nan 8.150 nan 0.000 0.446 279 F N -1.190 118.760 119.950 -0.000 0.000 2.492 279 F HA 0.646 5.173 4.527 0.001 0.000 0.327 279 F C 0.505 176.322 175.800 0.029 0.000 1.079 279 F CA -0.527 57.477 58.000 0.007 0.000 0.967 279 F CB 1.867 40.871 39.000 0.006 0.000 1.169 279 F HN -0.070 nan 8.300 nan 0.000 0.472 280 S N 0.157 116.000 115.700 0.238 0.000 2.569 280 S HA 0.519 4.989 4.470 0.001 0.000 0.280 280 S C 0.407 175.107 174.600 0.166 0.000 1.111 280 S CA -0.696 57.624 58.200 0.200 0.000 0.887 280 S CB 1.623 64.938 63.200 0.190 0.000 1.095 280 S HN 0.541 nan 8.310 nan 0.000 0.476 281 V N 1.609 121.605 119.914 0.138 0.000 2.788 281 V HA 0.200 4.320 4.120 0.001 0.000 0.251 281 V C 1.571 177.620 176.094 -0.076 0.000 1.068 281 V CA 1.176 63.476 62.300 -0.000 0.000 1.090 281 V CB -1.244 30.522 31.823 -0.095 0.000 0.710 281 V HN 0.796 nan 8.190 nan 0.000 0.467 282 F N 1.357 121.315 119.950 0.013 0.000 2.722 282 F HA 0.149 4.677 4.527 0.001 0.000 0.298 282 F C 1.355 177.140 175.800 -0.026 0.000 1.175 282 F CA 1.035 59.033 58.000 -0.004 0.000 1.462 282 F CB -0.246 38.751 39.000 -0.005 0.000 1.111 282 F HN 0.317 nan 8.300 nan 0.000 0.592 283 N N -0.151 118.612 118.700 0.106 0.000 2.664 283 N HA 0.143 4.884 4.740 0.001 0.000 0.287 283 N C 0.695 176.196 175.510 -0.015 0.000 1.869 283 N CA 0.008 53.078 53.050 0.033 0.000 0.832 283 N CB 0.108 38.628 38.487 0.056 0.000 1.293 283 N HN -0.006 nan 8.380 nan 0.000 0.498 284 L N 1.105 122.278 121.223 -0.083 0.000 2.131 284 L HA 0.294 4.634 4.340 0.001 0.000 0.206 284 L C -0.884 175.879 176.870 -0.179 0.000 1.087 284 L CA 1.318 56.123 54.840 -0.059 0.000 0.767 284 L CB -0.530 41.544 42.059 0.025 0.000 0.917 284 L HN 0.210 nan 8.230 nan 0.000 0.441 285 P HA -0.251 nan 4.420 nan 0.000 0.213 285 P C 1.447 178.671 177.300 -0.126 0.000 1.170 285 P CA 1.569 64.371 63.100 -0.497 0.000 0.902 285 P CB -0.012 31.360 31.700 -0.546 0.000 0.789 286 K N -1.090 119.247 120.400 -0.106 0.000 2.280 286 K HA -0.100 4.221 4.320 0.001 0.000 0.202 286 K C 1.658 178.263 176.600 0.009 0.000 1.047 286 K CA 1.428 57.687 56.287 -0.047 0.000 0.942 286 K CB -0.317 32.152 32.500 -0.052 0.000 0.739 286 K HN 0.103 nan 8.250 nan 0.000 0.457 287 T N 0.941 115.530 114.554 0.058 0.000 2.851 287 T HA -0.060 4.290 4.350 0.001 0.000 0.262 287 T C 1.581 176.353 174.700 0.120 0.000 1.043 287 T CA 0.745 62.949 62.100 0.172 0.000 1.140 287 T CB -0.006 68.984 68.868 0.204 0.000 0.872 287 T HN 0.053 nan 8.240 nan 0.000 0.446 288 L N 1.150 122.434 121.223 0.102 0.000 2.056 288 L HA 0.007 4.348 4.340 0.001 0.000 0.207 288 L C 2.590 179.420 176.870 -0.066 0.000 1.078 288 L CA 1.518 56.401 54.840 0.071 0.000 0.749 288 L CB -0.596 41.599 42.059 0.228 0.000 0.901 288 L HN 0.232 nan 8.230 nan 0.000 0.433 289 E N -0.686 119.504 120.200 -0.017 0.000 2.033 289 E HA -0.255 4.096 4.350 0.001 0.000 0.199 289 E C 2.050 178.590 176.600 -0.100 0.000 1.011 289 E CA 2.131 58.502 56.400 -0.047 0.000 0.815 289 E CB -0.426 29.260 29.700 -0.024 0.000 0.755 289 E HN 0.473 nan 8.360 nan 0.000 0.451 290 T N 2.003 116.518 114.554 -0.064 0.000 2.699 290 T HA -0.165 4.185 4.350 0.001 0.000 0.268 290 T C 2.068 176.689 174.700 -0.131 0.000 1.036 290 T CA 1.020 63.078 62.100 -0.071 0.000 1.147 290 T CB -0.259 68.609 68.868 0.000 0.000 0.862 290 T HN 0.083 nan 8.240 nan 0.000 0.446 291 L N 1.251 122.385 121.223 -0.148 0.000 2.056 291 L HA -0.095 4.245 4.340 0.001 0.000 0.207 291 L C 2.914 179.368 176.870 -0.694 0.000 1.078 291 L CA 1.451 56.113 54.840 -0.297 0.000 0.749 291 L CB -0.596 41.339 42.059 -0.207 0.000 0.901 291 L HN 0.386 nan 8.230 nan 0.000 0.433 292 S N -1.028 114.085 115.700 -0.978 0.000 2.406 292 S HA 0.192 4.662 4.470 0.001 0.000 0.228 292 S C 1.001 175.277 174.600 -0.539 0.000 1.020 292 S CA 0.391 57.834 58.200 -1.262 0.000 0.965 292 S CB -0.073 62.559 63.200 -0.947 0.000 0.798 292 S HN 0.546 nan 8.310 nan 0.000 0.488 299 V N 1.058 120.875 119.914 -0.162 0.000 2.257 299 V HA -0.397 3.723 4.120 0.001 0.000 0.257 299 V C 2.478 178.469 176.094 -0.171 0.000 1.077 299 V CA 2.896 65.013 62.300 -0.305 0.000 1.063 299 V CB -1.397 30.116 31.823 -0.516 0.000 0.664 299 V HN 0.418 nan 8.190 nan 0.000 0.450 300 H N 0.421 119.449 119.070 -0.069 0.000 2.289 300 H HA -0.161 4.396 4.556 0.001 0.000 0.296 300 H C 2.199 177.663 175.328 0.227 0.000 1.091 300 H CA 2.232 58.371 56.048 0.153 0.000 1.274 300 H CB -0.524 29.326 29.762 0.147 0.000 1.364 300 H HN 0.415 nan 8.280 nan 0.000 0.490 301 A N 0.561 123.499 122.820 0.197 0.000 1.892 301 A HA -0.099 4.221 4.320 0.001 0.000 0.218 301 A C 1.273 178.892 177.584 0.058 0.000 1.188 301 A CA 1.634 53.750 52.037 0.131 0.000 0.631 301 A CB -0.656 18.416 19.000 0.121 0.000 0.822 301 A HN 0.388 nan 8.150 nan 0.000 0.447 302 L N -1.049 120.189 121.223 0.025 0.000 2.556 302 L HA 0.299 4.640 4.340 0.001 0.000 0.245 302 L C 0.038 176.875 176.870 -0.055 0.000 1.174 302 L CA -0.351 54.504 54.840 0.025 0.000 1.117 302 L CB -0.072 42.050 42.059 0.105 0.000 1.409 302 L HN 0.269 nan 8.230 nan 0.000 0.411 303 Y N -0.224 120.075 120.300 -0.003 0.000 2.511 303 Y HA 0.039 4.590 4.550 0.000 0.000 0.279 303 Y C 1.845 177.735 175.900 -0.016 0.000 1.157 303 Y CA 0.316 58.402 58.100 -0.024 0.000 1.300 303 Y CB 0.092 38.458 38.460 -0.157 0.000 1.052 303 Y HN 0.497 nan 8.280 nan 0.000 0.529 304 N N 0.526 119.284 118.700 0.096 0.000 2.320 304 N HA 0.027 4.767 4.740 0.001 0.000 0.237 304 N C -0.495 175.059 175.510 0.074 0.000 1.129 304 N CA 0.071 53.166 53.050 0.076 0.000 0.854 304 N CB -0.003 38.505 38.487 0.034 0.000 1.083 304 N HN 0.182 nan 8.380 nan 0.000 0.504 305 T N -3.443 111.160 114.554 0.082 0.000 2.906 305 T HA 0.513 4.864 4.350 0.001 0.000 0.295 305 T C -2.759 171.981 174.700 0.066 0.000 1.075 305 T CA -1.677 60.453 62.100 0.049 0.000 1.005 305 T CB 2.460 71.330 68.868 0.003 0.000 1.136 305 T HN -0.136 nan 8.240 nan 0.000 0.498 306 P HA 0.246 nan 4.420 nan 0.000 0.249 306 P C 0.577 177.831 177.300 -0.076 0.000 1.583 306 P CA -0.096 63.024 63.100 0.035 0.000 0.988 306 P CB 0.289 32.005 31.700 0.026 0.000 1.530 307 Q N -0.789 118.886 119.800 -0.208 0.000 2.137 307 Q HA -0.022 4.318 4.340 0.001 0.000 0.198 307 Q C 0.603 176.180 176.000 -0.705 0.000 0.960 307 Q CA 1.573 57.040 55.803 -0.559 0.000 0.847 307 Q CB -0.047 28.167 28.738 -0.874 0.000 0.915 307 Q HN 0.157 nan 8.270 nan 0.000 0.448 308 F N -2.890 117.087 119.950 0.046 0.000 2.699 308 F HA 0.262 4.789 4.527 0.001 0.000 0.295 308 F C -0.068 175.820 175.800 0.147 0.000 1.052 308 F CA -0.443 57.591 58.000 0.057 0.000 1.239 308 F CB 0.444 39.450 39.000 0.010 0.000 1.018 308 F HN 0.024 nan 8.300 nan 0.000 0.627 309 W N 1.243 122.630 121.300 0.144 0.000 2.715 309 W HA 0.657 5.318 4.660 0.001 0.000 0.331 309 W C -1.975 174.583 176.519 0.066 0.000 1.031 309 W CA -1.384 56.026 57.345 0.108 0.000 1.237 309 W CB 1.732 31.296 29.460 0.173 0.000 1.378 309 W HN -0.305 nan 8.180 nan 0.000 0.454 310 V N 6.160 125.904 119.914 -0.285 0.000 2.711 310 V HA 0.451 4.571 4.120 0.001 0.000 0.304 310 V C -1.656 174.043 176.094 -0.659 0.000 1.097 310 V CA -0.483 61.656 62.300 -0.270 0.000 0.906 310 V CB 1.925 33.717 31.823 -0.052 0.000 1.015 310 V HN 0.541 nan 8.190 nan 0.000 0.427 311 E N 5.517 125.346 120.200 -0.618 0.000 2.073 311 E HA 0.490 4.841 4.350 0.001 0.000 0.269 311 E C 0.375 176.966 176.600 -0.014 0.000 0.917 311 E CA 0.041 56.194 56.400 -0.411 0.000 0.757 311 E CB 0.666 30.099 29.700 -0.444 0.000 1.111 311 E HN 0.721 nan 8.360 nan 0.000 0.410 312 N N 3.931 122.611 118.700 -0.032 0.000 2.714 312 N HA -0.231 4.510 4.740 0.001 0.000 0.250 312 N C 0.485 176.032 175.510 0.061 0.000 1.117 312 N CA 1.710 54.782 53.050 0.037 0.000 0.719 312 N CB -1.196 37.345 38.487 0.089 0.000 1.081 312 N HN 0.888 nan 8.380 nan 0.000 0.557 313 G N -1.946 106.885 108.800 0.050 0.000 2.229 313 G HA2 -0.204 3.756 3.960 0.001 0.000 0.189 313 G HA3 -0.204 3.756 3.960 0.001 0.000 0.189 313 G C -0.245 174.710 174.900 0.092 0.000 1.000 313 G CA 0.243 45.377 45.100 0.057 0.000 0.663 313 G HN 0.628 nan 8.290 nan 0.000 0.493 314 Q N -0.058 119.831 119.800 0.149 0.000 2.496 314 Q HA 0.791 5.132 4.340 0.001 0.000 0.286 314 Q C -0.550 175.622 176.000 0.288 0.000 1.103 314 Q CA -0.852 55.075 55.803 0.206 0.000 0.813 314 Q CB 1.538 30.424 28.738 0.246 0.000 1.444 314 Q HN 0.035 nan 8.270 nan 0.000 0.443 315 T N -0.288 114.447 114.554 0.303 0.000 2.810 315 T HA 0.364 4.714 4.350 0.001 0.000 0.277 315 T C 1.167 176.167 174.700 0.499 0.000 0.973 315 T CA 0.320 62.648 62.100 0.381 0.000 0.949 315 T CB 0.886 69.899 68.868 0.241 0.000 1.075 315 T HN 0.707 nan 8.240 nan 0.000 0.537 316 A N 0.495 123.544 122.820 0.382 0.000 1.978 316 A HA -0.077 4.244 4.320 0.001 0.000 0.220 316 A C 2.379 179.981 177.584 0.031 0.000 1.170 316 A CA 2.265 54.242 52.037 -0.100 0.000 0.636 316 A CB -1.097 17.691 19.000 -0.354 0.000 0.810 316 A HN 0.776 nan 8.150 nan 0.000 0.448 317 T N -0.536 114.081 114.554 0.105 0.000 2.809 317 T HA -0.085 4.265 4.350 0.001 0.000 0.260 317 T C 2.109 176.905 174.700 0.161 0.000 1.039 317 T CA 1.504 63.658 62.100 0.089 0.000 1.141 317 T CB -0.165 68.736 68.868 0.056 0.000 0.869 317 T HN 0.638 nan 8.240 nan 0.000 0.437 318 Q N -0.586 119.334 119.800 0.200 0.000 2.079 318 Q HA -0.122 4.219 4.340 0.001 0.000 0.200 318 Q C 2.038 178.191 176.000 0.255 0.000 0.974 318 Q CA 1.437 57.358 55.803 0.197 0.000 0.840 318 Q CB -0.193 28.658 28.738 0.188 0.000 0.898 318 Q HN 0.623 nan 8.270 nan 0.000 0.430 319 W N 1.016 122.420 121.300 0.174 0.000 2.354 319 W HA -0.211 4.449 4.660 0.000 0.000 0.315 319 W C 2.537 179.167 176.519 0.185 0.000 1.206 319 W CA 1.940 59.410 57.345 0.209 0.000 1.290 319 W CB -0.368 29.290 29.460 0.330 0.000 1.152 319 W HN 0.015 nan 8.180 nan 0.000 0.489 320 T N 0.114 114.999 114.554 0.552 0.000 2.995 320 T HA -0.185 4.165 4.350 0.001 0.000 0.269 320 T C 1.720 176.610 174.700 0.317 0.000 1.091 320 T CA 1.452 63.822 62.100 0.450 0.000 1.128 320 T CB -0.432 68.610 68.868 0.291 0.000 0.891 320 T HN 0.122 nan 8.240 nan 0.000 0.492 321 L N 1.499 122.841 121.223 0.198 0.000 1.988 321 L HA 0.123 4.464 4.340 0.001 0.000 0.207 321 L C 2.436 179.348 176.870 0.070 0.000 1.071 321 L CA 2.351 57.270 54.840 0.132 0.000 0.744 321 L CB -1.183 40.940 42.059 0.107 0.000 0.893 321 L HN 0.200 nan 8.230 nan 0.000 0.433 322 E N -0.673 119.539 120.200 0.021 0.000 2.065 322 E HA -0.351 3.999 4.350 0.001 0.000 0.201 322 E C 1.958 178.485 176.600 -0.121 0.000 1.016 322 E CA 2.233 58.597 56.400 -0.059 0.000 0.818 322 E CB -0.902 28.734 29.700 -0.106 0.000 0.749 322 E HN 0.578 nan 8.360 nan 0.000 0.453 323 W N 0.772 121.795 121.300 -0.461 0.000 2.302 323 W HA -0.319 4.341 4.660 0.000 0.000 0.320 323 W C 2.227 178.607 176.519 -0.231 0.000 1.241 323 W CA 3.294 60.349 57.345 -0.484 0.000 1.264 323 W CB -0.867 28.142 29.460 -0.752 0.000 1.154 323 W HN 0.162 nan 8.180 nan 0.000 0.483 324 A N 0.446 123.118 122.820 -0.245 0.000 1.855 324 A HA -0.115 4.206 4.320 0.001 0.000 0.213 324 A C 2.185 179.556 177.584 -0.355 0.000 1.195 324 A CA 1.607 53.347 52.037 -0.496 0.000 0.610 324 A CB -1.160 17.734 19.000 -0.176 0.000 0.837 324 A HN 0.378 nan 8.150 nan 0.000 0.444 325 R N 0.336 120.739 120.500 -0.162 0.000 2.134 325 R HA -0.254 4.086 4.340 0.001 0.000 0.248 325 R C 2.153 178.418 176.300 -0.059 0.000 1.143 325 R CA 2.203 58.278 56.100 -0.041 0.000 0.957 325 R CB -0.498 29.854 30.300 0.087 0.000 0.867 325 R HN 0.743 nan 8.270 nan 0.000 0.441 326 N N 0.396 119.016 118.700 -0.133 0.000 2.171 326 N HA -0.164 4.577 4.740 0.001 0.000 0.184 326 N C 1.913 177.299 175.510 -0.205 0.000 1.021 326 N CA 1.052 54.024 53.050 -0.130 0.000 0.854 326 N CB -0.085 38.321 38.487 -0.134 0.000 0.994 326 N HN 0.154 nan 8.380 nan 0.000 0.426 327 L N 1.232 122.234 121.223 -0.370 0.000 2.042 327 L HA -0.110 4.230 4.340 0.001 0.000 0.210 327 L C 2.611 179.290 176.870 -0.319 0.000 1.076 327 L CA 0.916 55.513 54.840 -0.405 0.000 0.749 327 L CB -0.645 41.011 42.059 -0.673 0.000 0.893 327 L HN -0.008 nan 8.230 nan 0.000 0.432 328 V N -0.965 118.731 119.914 -0.364 0.000 2.343 328 V HA -0.321 3.799 4.120 0.001 0.000 0.247 328 V C 2.436 178.400 176.094 -0.216 0.000 1.051 328 V CA 1.779 63.847 62.300 -0.386 0.000 1.036 328 V CB -0.566 30.829 31.823 -0.714 0.000 0.654 328 V HN 0.442 nan 8.190 nan 0.000 0.451 329 E N 0.531 120.688 120.200 -0.070 0.000 2.070 329 E HA -0.259 4.092 4.350 0.001 0.000 0.197 329 E C 1.904 178.497 176.600 -0.012 0.000 1.004 329 E CA 1.965 58.396 56.400 0.052 0.000 0.805 329 E CB -0.229 29.522 29.700 0.084 0.000 0.744 329 E HN 0.625 nan 8.360 nan 0.000 0.451 330 N N -0.131 118.531 118.700 -0.063 0.000 2.515 330 N HA 0.078 4.818 4.740 0.001 0.000 0.185 330 N C -0.406 175.055 175.510 -0.081 0.000 1.109 330 N CA 0.452 53.472 53.050 -0.050 0.000 0.903 330 N CB 0.225 38.676 38.487 -0.059 0.000 0.969 330 N HN 0.121 nan 8.380 nan 0.000 0.450 331 A N 1.364 124.093 122.820 -0.152 0.000 2.507 331 A HA 0.249 4.569 4.320 0.001 0.000 0.235 331 A C -2.036 175.420 177.584 -0.213 0.000 1.070 331 A CA -0.713 51.212 52.037 -0.188 0.000 0.768 331 A CB -0.228 18.626 19.000 -0.243 0.000 1.011 331 A HN 0.042 nan 8.150 nan 0.000 0.502 332 P HA 0.356 nan 4.420 nan 0.000 0.274 332 P C -1.029 176.158 177.300 -0.188 0.000 1.237 332 P CA 0.092 63.141 63.100 -0.085 0.000 0.793 332 P CB 0.351 32.029 31.700 -0.037 0.000 0.977 333 H N 0.738 119.789 119.070 -0.031 0.000 2.623 333 H HA 0.431 4.987 4.556 0.001 0.000 0.299 333 H C -1.674 173.638 175.328 -0.027 0.000 1.052 333 H CA -1.199 54.832 56.048 -0.029 0.000 1.231 333 H CB -0.648 29.102 29.762 -0.019 0.000 1.389 333 H HN 0.359 nan 8.280 nan 0.000 0.469 334 P HA 0.000 nan 4.420 nan 0.000 0.216 334 P CA 0.000 63.114 63.100 0.023 0.000 0.800 334 P CB 0.000 31.692 31.700 -0.013 0.000 0.726