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 1ngm_1_I DATA FIRST_RESID 61 DATA SEQUENCE SGIVPTLQNI VATVTLGCRL DLKTVALHAR NAEYNPKRFA AVIMRIREPK DATA SEQUENCE TTALIFASGK MVVTGAKSED DSKLASRKYA RIIQKIGFAA KFTDFKIQNI DATA SEQUENCE VGSCDVKFPI RLEGLAFSHG TFSSYEPELF PGLIYRMVKP KIVLLIFVSG DATA SEQUENCE KIVLTGAKQR EEIYQAFEAI YPVLSEFRKM 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.478 174.600 -0.204 0.000 1.055 61 S CA 0.000 58.034 58.200 -0.277 0.000 1.107 61 S CB 0.000 63.066 63.200 -0.224 0.000 0.593 62 G N 3.809 112.548 108.800 -0.101 0.000 2.347 62 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.247 62 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.247 62 G C 0.093 174.944 174.900 -0.081 0.000 1.037 62 G CA 0.524 45.582 45.100 -0.069 0.000 0.622 62 G HN 0.831 nan 8.290 nan 0.000 0.521 63 I N 0.492 121.002 120.570 -0.099 0.000 2.664 63 I HA 0.680 4.850 4.170 -0.000 0.000 0.308 63 I C 0.156 176.153 176.117 -0.200 0.000 0.984 63 I CA -0.913 60.312 61.300 -0.125 0.000 1.213 63 I CB 2.047 39.994 38.000 -0.088 0.000 1.379 63 I HN 0.304 nan 8.210 nan 0.000 0.501 64 V N 5.165 124.906 119.914 -0.288 0.000 2.668 64 V HA 0.571 4.691 4.120 -0.000 0.000 0.304 64 V C -2.710 173.177 176.094 -0.344 0.000 1.071 64 V CA -1.790 60.284 62.300 -0.376 0.000 0.894 64 V CB 1.964 33.518 31.823 -0.448 0.000 1.008 64 V HN 0.506 nan 8.190 nan 0.000 0.425 65 P HA 0.325 nan 4.420 nan 0.000 0.271 65 P C -0.373 176.932 177.300 0.009 0.000 1.216 65 P CA 0.226 63.209 63.100 -0.195 0.000 0.776 65 P CB 0.528 32.158 31.700 -0.118 0.000 0.881 66 T N 0.747 115.289 114.554 -0.019 0.000 2.795 66 T HA 0.469 4.819 4.350 -0.000 0.000 0.282 66 T C 0.181 174.903 174.700 0.037 0.000 0.980 66 T CA -0.947 61.168 62.100 0.024 0.000 1.012 66 T CB 0.253 69.117 68.868 -0.005 0.000 0.936 66 T HN 0.127 nan 8.240 nan 0.000 0.457 67 L N 3.486 124.741 121.223 0.052 0.000 2.418 67 L HA 0.185 4.524 4.340 -0.000 0.000 0.274 67 L C 1.218 178.107 176.870 0.031 0.000 1.135 67 L CA -0.516 54.346 54.840 0.037 0.000 0.870 67 L CB 0.486 42.564 42.059 0.032 0.000 1.154 67 L HN 0.696 nan 8.230 nan 0.000 0.462 68 Q N 1.718 121.536 119.800 0.030 0.000 2.378 68 Q HA 0.176 4.516 4.340 -0.000 0.000 0.229 68 Q C -0.196 175.823 176.000 0.032 0.000 0.882 68 Q CA 0.350 56.171 55.803 0.030 0.000 0.936 68 Q CB 0.522 29.279 28.738 0.032 0.000 1.092 68 Q HN 0.627 nan 8.270 nan 0.000 0.535 69 N N -0.042 118.677 118.700 0.032 0.000 2.600 69 N HA 0.288 5.028 4.740 -0.000 0.000 0.272 69 N C -1.841 173.687 175.510 0.029 0.000 1.095 69 N CA -0.083 52.987 53.050 0.033 0.000 0.993 69 N CB 1.156 39.661 38.487 0.030 0.000 1.603 69 N HN -0.115 nan 8.380 nan 0.000 0.526 70 I N 2.499 123.092 120.570 0.037 0.000 2.410 70 I HA 0.413 4.583 4.170 -0.000 0.000 0.286 70 I C -0.453 175.684 176.117 0.032 0.000 1.009 70 I CA -1.141 60.180 61.300 0.035 0.000 1.111 70 I CB 1.937 39.972 38.000 0.059 0.000 1.262 70 I HN 0.098 nan 8.210 nan 0.000 0.443 71 V N 5.649 125.566 119.914 0.004 0.000 2.350 71 V HA 0.700 4.820 4.120 -0.000 0.000 0.276 71 V C 0.354 176.412 176.094 -0.061 0.000 1.028 71 V CA -0.205 62.088 62.300 -0.012 0.000 0.860 71 V CB 1.342 33.157 31.823 -0.013 0.000 0.990 71 V HN 0.875 nan 8.190 nan 0.000 0.453 72 A N 4.059 126.829 122.820 -0.083 0.000 2.413 72 A HA 0.916 5.236 4.320 -0.000 0.000 0.307 72 A C -0.065 177.411 177.584 -0.180 0.000 1.087 72 A CA -0.601 51.299 52.037 -0.229 0.000 0.750 72 A CB 1.738 20.441 19.000 -0.494 0.000 1.296 72 A HN 0.671 nan 8.150 nan 0.000 0.423 73 T N 0.103 114.516 114.554 -0.234 0.000 2.929 73 T HA 0.670 5.020 4.350 -0.000 0.000 0.284 73 T C -0.557 174.055 174.700 -0.146 0.000 1.014 73 T CA -0.599 61.418 62.100 -0.139 0.000 1.051 73 T CB 1.523 70.318 68.868 -0.122 0.000 1.028 73 T HN 1.627 nan 8.240 nan 0.000 0.485 74 V N 1.064 120.965 119.914 -0.022 0.000 2.924 74 V HA 0.543 4.662 4.120 -0.000 0.000 0.300 74 V C -1.180 174.944 176.094 0.049 0.000 1.227 74 V CA -0.490 61.843 62.300 0.055 0.000 0.954 74 V CB 2.500 34.488 31.823 0.274 0.000 1.055 74 V HN 0.984 nan 8.190 nan 0.000 0.429 75 T N 7.494 122.060 114.554 0.019 0.000 2.753 75 T HA 0.412 4.762 4.350 -0.000 0.000 0.297 75 T C 1.055 175.785 174.700 0.050 0.000 0.981 75 T CA -0.110 62.000 62.100 0.017 0.000 0.956 75 T CB 1.156 70.015 68.868 -0.016 0.000 0.936 75 T HN 0.612 nan 8.240 nan 0.000 0.463 76 L N 2.525 123.786 121.223 0.064 0.000 2.291 76 L HA 0.122 4.462 4.340 -0.000 0.000 0.214 76 L C 2.215 179.122 176.870 0.061 0.000 1.120 76 L CA 1.116 56.005 54.840 0.081 0.000 0.799 76 L CB -0.333 41.766 42.059 0.067 0.000 0.925 76 L HN 1.007 nan 8.230 nan 0.000 0.446 77 G N -0.985 107.836 108.800 0.036 0.000 2.659 77 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.212 77 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.212 77 G C 0.455 175.373 174.900 0.029 0.000 1.226 77 G CA -0.040 45.078 45.100 0.031 0.000 0.739 77 G HN 0.416 nan 8.290 nan 0.000 0.528 78 C N 1.149 120.473 119.300 0.040 0.000 2.382 78 C HA 0.906 5.366 4.460 -0.000 0.000 0.363 78 C C 0.960 175.953 174.990 0.005 0.000 1.213 78 C CA -1.346 57.699 59.018 0.045 0.000 2.363 78 C CB 0.976 28.777 27.740 0.102 0.000 2.397 78 C HN 0.776 nan 8.230 nan 0.000 0.573 79 R N 0.504 121.010 120.500 0.010 0.000 2.784 79 R HA 0.646 4.986 4.340 -0.000 0.000 0.266 79 R C -0.712 175.525 176.300 -0.105 0.000 1.044 79 R CA 0.253 56.338 56.100 -0.024 0.000 1.151 79 R CB 0.126 30.432 30.300 0.010 0.000 1.037 79 R HN 0.823 nan 8.270 nan 0.000 0.478 80 L N 1.120 122.221 121.223 -0.203 0.000 2.422 80 L HA 0.300 4.640 4.340 -0.000 0.000 0.264 80 L C -1.066 175.594 176.870 -0.350 0.000 0.984 80 L CA -0.910 53.621 54.840 -0.514 0.000 0.819 80 L CB 2.230 43.938 42.059 -0.584 0.000 1.330 80 L HN 0.586 nan 8.230 nan 0.000 0.410 81 D N 2.907 123.085 120.400 -0.370 0.000 2.479 81 D HA 0.231 4.871 4.640 -0.000 0.000 0.218 81 D C 1.114 177.305 176.300 -0.181 0.000 1.131 81 D CA -0.181 53.764 54.000 -0.092 0.000 0.916 81 D CB 0.957 41.852 40.800 0.160 0.000 1.022 81 D HN 0.434 nan 8.370 nan 0.000 0.515 82 L N 2.842 123.885 121.223 -0.299 0.000 2.021 82 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 82 L C 2.565 179.082 176.870 -0.588 0.000 1.074 82 L CA 1.189 55.683 54.840 -0.578 0.000 0.760 82 L CB -0.388 41.140 42.059 -0.886 0.000 0.889 82 L HN 0.387 nan 8.230 nan 0.000 0.433 83 K N -0.211 120.023 120.400 -0.277 0.000 2.032 83 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 83 K C 2.031 178.661 176.600 0.050 0.000 1.048 83 K CA 2.165 58.457 56.287 0.008 0.000 0.927 83 K CB -0.158 32.434 32.500 0.153 0.000 0.712 83 K HN 0.306 nan 8.250 nan 0.000 0.441 84 T N 1.103 115.722 114.554 0.108 0.000 2.708 84 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 84 T C 1.833 176.709 174.700 0.293 0.000 1.037 84 T CA 1.667 63.924 62.100 0.262 0.000 1.146 84 T CB -0.362 68.710 68.868 0.340 0.000 0.865 84 T HN 0.304 nan 8.240 nan 0.000 0.435 85 V N 1.113 121.122 119.914 0.158 0.000 2.515 85 V HA 0.011 4.131 4.120 -0.000 0.000 0.250 85 V C 2.475 178.609 176.094 0.066 0.000 1.058 85 V CA 1.727 64.102 62.300 0.124 0.000 1.064 85 V CB -1.179 30.633 31.823 -0.018 0.000 0.675 85 V HN 0.445 nan 8.190 nan 0.000 0.461 86 A N 0.558 123.365 122.820 -0.021 0.000 1.873 86 A HA 0.060 4.380 4.320 -0.000 0.000 0.215 86 A C 2.191 179.800 177.584 0.042 0.000 1.186 86 A CA 1.862 53.904 52.037 0.008 0.000 0.616 86 A CB -0.677 18.345 19.000 0.037 0.000 0.823 86 A HN 0.585 nan 8.150 nan 0.000 0.442 87 L N -1.150 120.086 121.223 0.023 0.000 2.362 87 L HA -0.113 4.227 4.340 -0.000 0.000 0.219 87 L C 2.090 178.831 176.870 -0.215 0.000 1.134 87 L CA 0.836 55.623 54.840 -0.089 0.000 0.807 87 L CB -0.557 41.419 42.059 -0.138 0.000 0.927 87 L HN 0.508 nan 8.230 nan 0.000 0.447 88 H N -1.109 117.988 119.070 0.045 0.000 2.729 88 H HA 0.265 4.821 4.556 -0.000 0.000 0.263 88 H C 1.680 177.032 175.328 0.039 0.000 0.961 88 H CA 0.564 56.638 56.048 0.043 0.000 1.217 88 H CB 0.531 30.324 29.762 0.052 0.000 1.447 88 H HN 0.275 nan 8.280 nan 0.000 0.496 89 A N 1.384 124.284 122.820 0.133 0.000 3.447 89 A HA 0.128 4.448 4.320 -0.000 0.000 0.142 89 A C 1.936 179.557 177.584 0.062 0.000 1.271 89 A CA 1.691 53.784 52.037 0.094 0.000 1.067 89 A CB 0.122 19.173 19.000 0.084 0.000 1.324 89 A HN 0.416 nan 8.150 nan 0.000 0.654 90 R N -3.591 116.939 120.500 0.050 0.000 3.262 90 R HA 0.077 4.417 4.340 -0.000 0.000 0.076 90 R C -0.941 175.381 176.300 0.036 0.000 0.789 90 R CA 0.369 56.490 56.100 0.035 0.000 2.301 90 R CB 0.079 30.395 30.300 0.026 0.000 1.525 90 R HN 0.504 nan 8.270 nan 0.000 0.473 91 N N 1.605 120.332 118.700 0.045 0.000 2.908 91 N HA 0.316 5.056 4.740 -0.000 0.000 0.316 91 N C -1.338 174.212 175.510 0.067 0.000 1.619 91 N CA 0.242 53.322 53.050 0.050 0.000 1.045 91 N CB 1.805 40.320 38.487 0.047 0.000 1.357 91 N HN 0.320 nan 8.380 nan 0.000 0.501 92 A N 0.607 123.465 122.820 0.064 0.000 2.249 92 A HA 0.270 4.590 4.320 -0.000 0.000 0.314 92 A C 0.206 177.839 177.584 0.081 0.000 1.290 92 A CA -0.547 51.532 52.037 0.071 0.000 0.893 92 A CB 1.096 20.134 19.000 0.062 0.000 1.165 92 A HN 0.271 nan 8.150 nan 0.000 0.530 93 E N 1.673 121.926 120.200 0.088 0.000 2.200 93 E HA 0.398 4.748 4.350 -0.000 0.000 0.283 93 E C -1.934 174.777 176.600 0.186 0.000 1.015 93 E CA -0.251 56.212 56.400 0.105 0.000 0.819 93 E CB 0.918 30.664 29.700 0.077 0.000 1.081 93 E HN 0.587 nan 8.360 nan 0.000 0.397 94 Y N 4.685 124.986 120.300 0.001 0.000 2.330 94 Y HA 0.296 4.846 4.550 -0.000 0.000 0.324 94 Y C -1.462 174.437 175.900 -0.002 0.000 1.093 94 Y CA -1.160 56.934 58.100 -0.010 0.000 1.103 94 Y CB 1.085 39.534 38.460 -0.019 0.000 1.183 94 Y HN 0.435 nan 8.280 nan 0.000 0.433 95 N N 8.756 127.214 118.700 -0.403 0.000 2.640 95 N HA 0.299 5.039 4.740 -0.000 0.000 0.262 95 N C -2.565 172.699 175.510 -0.409 0.000 1.174 95 N CA -1.853 50.983 53.050 -0.356 0.000 0.791 95 N CB 2.117 40.531 38.487 -0.123 0.000 1.279 95 N HN 0.304 nan 8.380 nan 0.000 0.535 96 P HA -0.175 nan 4.420 nan 0.000 0.215 96 P C 1.080 178.285 177.300 -0.160 0.000 1.163 96 P CA 1.593 64.460 63.100 -0.389 0.000 0.894 96 P CB 0.518 32.035 31.700 -0.306 0.000 0.791 97 K N -1.199 119.131 120.400 -0.117 0.000 2.148 97 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 97 K C 2.374 178.972 176.600 -0.003 0.000 1.050 97 K CA 0.765 57.024 56.287 -0.047 0.000 0.942 97 K CB -0.185 32.291 32.500 -0.041 0.000 0.724 97 K HN -0.052 nan 8.250 nan 0.000 0.446 98 R N 0.053 120.550 120.500 -0.005 0.000 2.064 98 R HA 0.002 4.342 4.340 -0.000 0.000 0.228 98 R C 0.086 176.497 176.300 0.184 0.000 1.144 98 R CA 1.229 57.361 56.100 0.054 0.000 0.932 98 R CB 0.001 30.319 30.300 0.031 0.000 0.833 98 R HN 0.076 nan 8.270 nan 0.000 0.429 99 F N -1.964 117.953 119.950 -0.055 0.000 2.635 99 F HA 0.414 4.941 4.527 -0.000 0.000 0.314 99 F C -1.108 174.683 175.800 -0.016 0.000 1.119 99 F CA -1.204 56.782 58.000 -0.022 0.000 1.000 99 F CB 1.551 40.537 39.000 -0.023 0.000 1.278 99 F HN 0.051 nan 8.300 nan 0.000 0.446 100 A N 4.151 126.618 122.820 -0.588 0.000 3.197 100 A HA 0.781 5.101 4.320 -0.000 0.000 0.263 100 A C -0.390 176.947 177.584 -0.412 0.000 1.524 100 A CA 0.560 52.409 52.037 -0.313 0.000 1.176 100 A CB -1.107 17.792 19.000 -0.168 0.000 1.096 100 A HN 1.415 nan 8.150 nan 0.000 0.655 101 A N -0.439 122.139 122.820 -0.402 0.000 2.566 101 A HA 0.560 4.880 4.320 -0.000 0.000 0.297 101 A C -0.872 176.623 177.584 -0.149 0.000 1.059 101 A CA -0.403 51.300 52.037 -0.558 0.000 0.691 101 A CB 0.856 19.053 19.000 -1.339 0.000 1.282 101 A HN 0.485 nan 8.150 nan 0.000 0.401 102 V N 3.259 123.037 119.914 -0.227 0.000 2.415 102 V HA 0.170 4.290 4.120 -0.000 0.000 0.267 102 V C 0.134 176.187 176.094 -0.069 0.000 1.042 102 V CA 0.290 62.525 62.300 -0.107 0.000 1.000 102 V CB 0.284 31.958 31.823 -0.248 0.000 1.015 102 V HN 0.597 nan 8.190 nan 0.000 0.478 103 I N 6.801 127.390 120.570 0.031 0.000 2.379 103 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 103 I C 0.134 176.275 176.117 0.039 0.000 1.063 103 I CA 0.573 61.889 61.300 0.027 0.000 1.351 103 I CB 0.444 38.483 38.000 0.064 0.000 1.410 103 I HN 0.543 nan 8.210 nan 0.000 0.505 104 M N 7.201 126.821 119.600 0.033 0.000 2.393 104 M HA 0.547 5.027 4.480 -0.000 0.000 0.299 104 M C -1.333 175.108 176.300 0.236 0.000 1.103 104 M CA -0.519 54.857 55.300 0.127 0.000 0.910 104 M CB 2.185 34.887 32.600 0.170 0.000 1.659 104 M HN 0.534 nan 8.290 nan 0.000 0.445 105 R N 4.295 124.934 120.500 0.231 0.000 2.686 105 R HA 0.686 5.026 4.340 -0.000 0.000 0.286 105 R C -0.979 175.404 176.300 0.138 0.000 0.969 105 R CA -0.883 55.354 56.100 0.227 0.000 0.898 105 R CB 2.458 32.832 30.300 0.123 0.000 1.183 105 R HN 0.682 nan 8.270 nan 0.000 0.456 106 I N 0.197 120.818 120.570 0.084 0.000 2.608 106 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 106 I C 0.351 176.465 176.117 -0.005 0.000 1.049 106 I CA -1.457 59.818 61.300 -0.043 0.000 1.063 106 I CB 1.912 39.774 38.000 -0.230 0.000 1.248 106 I HN 0.635 nan 8.210 nan 0.000 0.424 107 R N 2.956 123.448 120.500 -0.014 0.000 2.346 107 R HA 0.322 4.662 4.340 -0.000 0.000 0.199 107 R C -0.504 175.792 176.300 -0.006 0.000 1.015 107 R CA 0.436 56.535 56.100 -0.001 0.000 1.058 107 R CB -0.521 29.778 30.300 -0.002 0.000 0.921 107 R HN 0.740 nan 8.270 nan 0.000 0.475 108 E N 0.260 120.447 120.200 -0.023 0.000 2.539 108 E HA 0.171 4.521 4.350 -0.000 0.000 0.332 108 E C -2.837 173.738 176.600 -0.041 0.000 0.910 108 E CA -1.714 54.672 56.400 -0.024 0.000 0.785 108 E CB 2.048 31.732 29.700 -0.027 0.000 1.406 108 E HN 0.047 nan 8.360 nan 0.000 0.391 109 P HA 0.040 nan 4.420 nan 0.000 0.282 109 P C -0.414 176.908 177.300 0.036 0.000 1.274 109 P CA -0.460 62.648 63.100 0.014 0.000 0.770 109 P CB 0.476 32.193 31.700 0.030 0.000 0.867 110 K N 3.726 124.145 120.400 0.032 0.000 2.272 110 K HA -0.015 4.305 4.320 -0.000 0.000 0.259 110 K C -0.313 176.333 176.600 0.077 0.000 1.280 110 K CA 0.950 57.265 56.287 0.047 0.000 1.275 110 K CB -0.832 31.689 32.500 0.035 0.000 0.800 110 K HN 0.613 nan 8.250 nan 0.000 0.484 111 T N 0.087 114.713 114.554 0.121 0.000 2.883 111 T HA 0.357 4.707 4.350 -0.000 0.000 0.301 111 T C -0.381 174.439 174.700 0.200 0.000 1.158 111 T CA -0.895 61.300 62.100 0.158 0.000 1.007 111 T CB 1.832 70.825 68.868 0.208 0.000 1.186 111 T HN 0.202 nan 8.240 nan 0.000 0.499 112 T N 1.602 116.229 114.554 0.121 0.000 2.824 112 T HA 0.751 5.101 4.350 -0.000 0.000 0.280 112 T C -0.302 174.363 174.700 -0.059 0.000 0.995 112 T CA -0.563 61.583 62.100 0.077 0.000 1.009 112 T CB 1.153 70.043 68.868 0.037 0.000 0.955 112 T HN 1.066 nan 8.240 nan 0.000 0.452 113 A N 2.793 125.481 122.820 -0.220 0.000 2.355 113 A HA 0.755 5.074 4.320 -0.000 0.000 0.317 113 A C -1.103 176.349 177.584 -0.221 0.000 1.094 113 A CA -0.689 51.093 52.037 -0.424 0.000 0.764 113 A CB 0.630 18.905 19.000 -1.209 0.000 1.230 113 A HN 0.664 nan 8.150 nan 0.000 0.448 114 L N 3.147 124.292 121.223 -0.130 0.000 2.259 114 L HA 0.412 4.752 4.340 -0.000 0.000 0.288 114 L C -0.404 176.351 176.870 -0.191 0.000 1.051 114 L CA 0.435 55.199 54.840 -0.127 0.000 0.824 114 L CB 0.491 42.577 42.059 0.045 0.000 1.206 114 L HN 0.559 nan 8.230 nan 0.000 0.429 115 I N 3.446 123.856 120.570 -0.267 0.000 2.331 115 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 115 I C -0.376 175.549 176.117 -0.320 0.000 0.998 115 I CA -0.203 60.986 61.300 -0.184 0.000 1.267 115 I CB 0.762 38.676 38.000 -0.144 0.000 1.386 115 I HN 0.275 nan 8.210 nan 0.000 0.476 116 F N 3.576 123.458 119.950 -0.113 0.000 2.458 116 F HA 0.488 5.015 4.527 -0.000 0.000 0.330 116 F C 1.345 177.058 175.800 -0.145 0.000 1.082 116 F CA -0.311 57.610 58.000 -0.132 0.000 0.995 116 F CB 1.759 40.694 39.000 -0.109 0.000 1.170 116 F HN 0.579 nan 8.300 nan 0.000 0.478 117 A N 1.633 124.480 122.820 0.045 0.000 1.882 117 A HA -0.325 3.995 4.320 -0.000 0.000 0.220 117 A C 2.382 179.946 177.584 -0.034 0.000 1.253 117 A CA 3.107 55.123 52.037 -0.034 0.000 0.664 117 A CB -1.559 17.440 19.000 -0.003 0.000 0.838 117 A HN 0.913 nan 8.150 nan 0.000 0.460 118 S N -1.326 114.380 115.700 0.010 0.000 2.521 118 S HA 0.070 4.540 4.470 -0.000 0.000 0.246 118 S C 1.593 176.176 174.600 -0.028 0.000 1.059 118 S CA 2.570 60.763 58.200 -0.012 0.000 1.302 118 S CB -1.055 62.135 63.200 -0.017 0.000 1.216 118 S HN 2.049 nan 8.310 nan 0.000 0.421 119 G N -0.397 108.399 108.800 -0.007 0.000 4.589 119 G HA2 0.145 4.105 3.960 -0.000 0.000 0.218 119 G HA3 0.145 4.105 3.960 -0.000 0.000 0.218 119 G C -0.341 174.572 174.900 0.021 0.000 0.678 119 G CA -0.472 44.617 45.100 -0.017 0.000 0.859 119 G HN 0.454 nan 8.290 nan 0.000 0.650 120 K N 0.977 121.396 120.400 0.033 0.000 2.295 120 K HA 0.576 4.896 4.320 -0.000 0.000 0.270 120 K C -0.141 176.541 176.600 0.137 0.000 1.011 120 K CA -0.003 56.305 56.287 0.034 0.000 0.953 120 K CB 1.612 34.081 32.500 -0.053 0.000 0.956 120 K HN 0.442 nan 8.250 nan 0.000 0.477 121 M N 1.017 120.689 119.600 0.120 0.000 2.322 121 M HA 0.231 4.711 4.480 -0.000 0.000 0.286 121 M C -1.822 174.540 176.300 0.104 0.000 1.111 121 M CA -0.755 54.636 55.300 0.153 0.000 0.941 121 M CB 1.846 34.485 32.600 0.065 0.000 1.671 121 M HN 0.180 nan 8.290 nan 0.000 0.470 122 V N 4.462 124.460 119.914 0.141 0.000 2.472 122 V HA 0.665 4.785 4.120 -0.000 0.000 0.290 122 V C -0.563 175.525 176.094 -0.011 0.000 1.037 122 V CA -0.615 61.728 62.300 0.073 0.000 0.908 122 V CB 1.708 33.614 31.823 0.139 0.000 0.985 122 V HN 0.714 nan 8.190 nan 0.000 0.454 123 V N 3.846 123.746 119.914 -0.023 0.000 2.443 123 V HA 0.587 4.707 4.120 -0.000 0.000 0.293 123 V C 0.063 176.165 176.094 0.013 0.000 1.021 123 V CA -0.405 61.867 62.300 -0.046 0.000 0.848 123 V CB 1.838 33.682 31.823 0.036 0.000 0.998 123 V HN 1.052 nan 8.190 nan 0.000 0.424 124 T N 0.245 114.807 114.554 0.013 0.000 2.930 124 T HA 0.792 5.142 4.350 -0.000 0.000 0.290 124 T C 0.893 175.627 174.700 0.058 0.000 1.052 124 T CA 0.002 62.122 62.100 0.033 0.000 1.017 124 T CB 1.915 70.795 68.868 0.019 0.000 1.137 124 T HN 1.597 nan 8.240 nan 0.000 0.511 125 G N 0.087 108.919 108.800 0.054 0.000 2.213 125 G HA2 0.037 3.997 3.960 -0.000 0.000 0.236 125 G HA3 0.037 3.997 3.960 -0.000 0.000 0.236 125 G C 0.430 175.369 174.900 0.064 0.000 0.991 125 G CA -0.012 45.121 45.100 0.056 0.000 0.629 125 G HN 1.472 nan 8.290 nan 0.000 0.517 126 A N -0.256 122.612 122.820 0.081 0.000 2.466 126 A HA 0.693 5.013 4.320 -0.000 0.000 0.238 126 A C 1.156 178.780 177.584 0.067 0.000 1.074 126 A CA 1.650 53.737 52.037 0.085 0.000 0.774 126 A CB 0.543 19.613 19.000 0.116 0.000 1.015 126 A HN 0.342 nan 8.150 nan 0.000 0.498 127 K N -0.213 120.222 120.400 0.059 0.000 2.387 127 K HA 0.139 4.459 4.320 -0.000 0.000 0.197 127 K C 0.627 177.255 176.600 0.048 0.000 1.127 127 K CA 1.097 57.412 56.287 0.047 0.000 0.950 127 K CB 0.317 32.840 32.500 0.038 0.000 1.017 127 K HN 0.820 nan 8.250 nan 0.000 0.519 128 S N -0.655 115.076 115.700 0.052 0.000 2.664 128 S HA 0.342 4.812 4.470 -0.000 0.000 0.304 128 S C 0.591 175.236 174.600 0.075 0.000 1.099 128 S CA -0.726 57.506 58.200 0.054 0.000 1.003 128 S CB 1.658 64.884 63.200 0.043 0.000 1.092 128 S HN 0.017 nan 8.310 nan 0.000 0.525 129 E N 1.126 121.372 120.200 0.076 0.000 2.085 129 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 129 E C 1.276 177.945 176.600 0.116 0.000 0.994 129 E CA 1.902 58.372 56.400 0.118 0.000 0.801 129 E CB -0.169 29.591 29.700 0.099 0.000 0.743 129 E HN 0.858 nan 8.360 nan 0.000 0.453 130 D N -0.533 119.898 120.400 0.051 0.000 2.360 130 D HA -0.060 4.580 4.640 -0.000 0.000 0.210 130 D C 0.884 177.183 176.300 -0.001 0.000 1.047 130 D CA 0.246 54.244 54.000 -0.002 0.000 0.854 130 D CB -0.090 40.696 40.800 -0.024 0.000 0.936 130 D HN -0.067 nan 8.370 nan 0.000 0.514 131 D N 0.453 120.872 120.400 0.033 0.000 2.097 131 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 131 D C 1.858 178.202 176.300 0.073 0.000 0.989 131 D CA 1.367 55.390 54.000 0.038 0.000 0.827 131 D CB -0.294 40.534 40.800 0.047 0.000 0.966 131 D HN 0.136 nan 8.370 nan 0.000 0.456 132 S N -0.230 115.551 115.700 0.135 0.000 2.392 132 S HA -0.252 4.218 4.470 -0.000 0.000 0.225 132 S C 1.859 176.606 174.600 0.246 0.000 1.041 132 S CA 1.640 59.994 58.200 0.257 0.000 1.100 132 S CB -0.207 63.230 63.200 0.395 0.000 1.029 132 S HN 0.134 nan 8.310 nan 0.000 0.424 133 K N 0.340 120.737 120.400 -0.005 0.000 2.059 133 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 133 K C 2.158 178.607 176.600 -0.252 0.000 1.050 133 K CA 1.609 57.614 56.287 -0.469 0.000 0.927 133 K CB -0.517 31.581 32.500 -0.669 0.000 0.714 133 K HN 0.347 nan 8.250 nan 0.000 0.447 134 L N 0.610 121.746 121.223 -0.146 0.000 2.042 134 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 134 L C 2.286 179.095 176.870 -0.103 0.000 1.076 134 L CA 2.025 56.784 54.840 -0.135 0.000 0.749 134 L CB -1.003 41.007 42.059 -0.082 0.000 0.893 134 L HN 0.207 nan 8.230 nan 0.000 0.432 135 A N -0.806 122.013 122.820 -0.002 0.000 1.873 135 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 135 A C 2.358 180.051 177.584 0.183 0.000 1.186 135 A CA 1.803 53.880 52.037 0.067 0.000 0.616 135 A CB -0.649 18.472 19.000 0.202 0.000 0.823 135 A HN 0.561 nan 8.150 nan 0.000 0.442 136 S N -0.031 115.813 115.700 0.239 0.000 2.382 136 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 136 S C 2.000 176.656 174.600 0.094 0.000 1.027 136 S CA 1.340 59.743 58.200 0.338 0.000 0.991 136 S CB -0.341 63.193 63.200 0.557 0.000 0.823 136 S HN 0.584 nan 8.310 nan 0.000 0.469 137 R N 1.462 121.789 120.500 -0.288 0.000 2.070 137 R HA -0.003 4.337 4.340 -0.000 0.000 0.233 137 R C 2.387 178.584 176.300 -0.172 0.000 1.137 137 R CA 1.221 57.052 56.100 -0.449 0.000 0.945 137 R CB -0.253 29.687 30.300 -0.599 0.000 0.845 137 R HN 0.367 nan 8.270 nan 0.000 0.430 138 K N -0.188 120.117 120.400 -0.158 0.000 2.074 138 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 138 K C 2.077 178.578 176.600 -0.166 0.000 1.048 138 K CA 1.769 57.943 56.287 -0.188 0.000 0.926 138 K CB -0.322 32.009 32.500 -0.281 0.000 0.713 138 K HN 0.241 nan 8.250 nan 0.000 0.444 139 Y N 0.806 121.099 120.300 -0.012 0.000 2.133 139 Y HA -0.200 4.350 4.550 -0.000 0.000 0.287 139 Y C 2.663 178.578 175.900 0.025 0.000 1.134 139 Y CA 1.245 59.355 58.100 0.017 0.000 1.133 139 Y CB -0.803 37.681 38.460 0.041 0.000 0.987 139 Y HN 0.083 nan 8.280 nan 0.000 0.502 140 A N 0.193 123.134 122.820 0.202 0.000 1.927 140 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 140 A C 2.215 179.855 177.584 0.093 0.000 1.185 140 A CA 2.274 54.401 52.037 0.149 0.000 0.639 140 A CB -0.699 18.396 19.000 0.158 0.000 0.820 140 A HN 0.312 nan 8.150 nan 0.000 0.451 141 R N 0.392 120.914 120.500 0.037 0.000 2.091 141 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 141 R C 1.808 178.126 176.300 0.030 0.000 1.136 141 R CA 1.832 57.940 56.100 0.013 0.000 0.959 141 R CB -0.709 29.569 30.300 -0.036 0.000 0.856 141 R HN 0.626 nan 8.270 nan 0.000 0.437 142 I N -0.269 120.323 120.570 0.037 0.000 2.252 142 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 142 I C 2.098 178.269 176.117 0.090 0.000 1.102 142 I CA 1.123 62.452 61.300 0.049 0.000 1.385 142 I CB -0.582 37.449 38.000 0.053 0.000 1.064 142 I HN 0.079 nan 8.210 nan 0.000 0.414 143 I N 0.920 121.561 120.570 0.118 0.000 2.127 143 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 143 I C 2.782 179.013 176.117 0.190 0.000 1.075 143 I CA 1.558 62.956 61.300 0.163 0.000 1.334 143 I CB -0.486 37.587 38.000 0.122 0.000 1.040 143 I HN 0.225 nan 8.210 nan 0.000 0.405 144 Q N 0.189 120.068 119.800 0.132 0.000 2.062 144 Q HA -0.357 3.983 4.340 -0.000 0.000 0.209 144 Q C 2.263 178.296 176.000 0.054 0.000 0.996 144 Q CA 2.366 58.225 55.803 0.094 0.000 0.859 144 Q CB -0.124 28.653 28.738 0.064 0.000 0.920 144 Q HN 0.203 nan 8.270 nan 0.000 0.415 145 K N 0.370 120.796 120.400 0.042 0.000 2.074 145 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 145 K C 1.714 178.310 176.600 -0.007 0.000 1.048 145 K CA 1.441 57.736 56.287 0.013 0.000 0.926 145 K CB -0.258 32.251 32.500 0.014 0.000 0.713 145 K HN 0.258 nan 8.250 nan 0.000 0.444 146 I N -1.438 119.145 120.570 0.023 0.000 2.361 146 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 146 I C 1.335 177.355 176.117 -0.163 0.000 1.133 146 I CA 1.372 62.655 61.300 -0.029 0.000 1.413 146 I CB 0.025 38.087 38.000 0.105 0.000 1.073 146 I HN 0.563 nan 8.210 nan 0.000 0.424 147 G N -0.589 108.127 108.800 -0.139 0.000 2.559 147 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.202 147 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.202 147 G C -0.016 174.657 174.900 -0.378 0.000 0.992 147 G CA -0.754 44.169 45.100 -0.295 0.000 0.764 147 G HN 0.111 nan 8.290 nan 0.000 0.525 148 F N 0.956 120.892 119.950 -0.023 0.000 2.397 148 F HA 0.662 5.189 4.527 -0.000 0.000 0.331 148 F C 1.762 177.564 175.800 0.003 0.000 1.090 148 F CA -0.036 57.958 58.000 -0.009 0.000 1.065 148 F CB 1.510 40.508 39.000 -0.005 0.000 1.184 148 F HN 0.076 nan 8.300 nan 0.000 0.499 149 A N 3.323 126.255 122.820 0.186 0.000 1.881 149 A HA 0.041 4.361 4.320 -0.000 0.000 0.219 149 A C 1.306 178.957 177.584 0.111 0.000 1.215 149 A CA 1.384 53.488 52.037 0.111 0.000 0.648 149 A CB -1.447 17.610 19.000 0.095 0.000 0.832 149 A HN 1.760 nan 8.150 nan 0.000 0.455 150 A N -1.468 121.430 122.820 0.130 0.000 1.495 150 A HA -0.095 4.225 4.320 -0.000 0.000 0.189 150 A C 0.079 177.731 177.584 0.115 0.000 1.244 150 A CA 1.457 53.567 52.037 0.122 0.000 0.636 150 A CB -1.342 17.741 19.000 0.139 0.000 1.124 150 A HN 0.685 nan 8.150 nan 0.000 0.176 151 K N 0.524 120.995 120.400 0.119 0.000 2.346 151 K HA 0.752 5.072 4.320 -0.000 0.000 0.238 151 K C -0.579 176.151 176.600 0.217 0.000 1.039 151 K CA -0.616 55.754 56.287 0.139 0.000 0.861 151 K CB 1.755 34.312 32.500 0.094 0.000 1.278 151 K HN 0.719 nan 8.250 nan 0.000 0.460 152 F N 2.146 122.130 119.950 0.055 0.000 2.307 152 F HA 0.253 4.780 4.527 -0.000 0.000 0.369 152 F C -0.693 175.153 175.800 0.076 0.000 1.076 152 F CA -0.182 57.862 58.000 0.072 0.000 1.149 152 F CB 0.709 39.745 39.000 0.060 0.000 1.410 152 F HN 0.494 nan 8.300 nan 0.000 0.481 153 T N 0.445 114.849 114.554 -0.249 0.000 2.903 153 T HA 0.374 4.724 4.350 -0.000 0.000 0.299 153 T C -0.575 173.996 174.700 -0.215 0.000 1.093 153 T CA -0.655 61.295 62.100 -0.250 0.000 1.002 153 T CB 1.789 70.602 68.868 -0.091 0.000 1.127 153 T HN 0.377 nan 8.240 nan 0.000 0.488 154 D N -0.355 119.939 120.400 -0.176 0.000 2.907 154 D HA -0.164 4.476 4.640 -0.000 0.000 0.226 154 D C -0.521 175.716 176.300 -0.105 0.000 1.141 154 D CA 0.797 54.730 54.000 -0.112 0.000 0.779 154 D CB -1.883 38.868 40.800 -0.081 0.000 1.095 154 D HN 0.664 nan 8.370 nan 0.000 0.430 155 F N 1.527 121.298 119.950 -0.299 0.000 2.519 155 F HA 0.218 4.745 4.527 -0.000 0.000 0.375 155 F C 0.611 176.375 175.800 -0.060 0.000 1.084 155 F CA 0.304 58.209 58.000 -0.158 0.000 1.147 155 F CB 0.386 39.294 39.000 -0.153 0.000 1.088 155 F HN -0.154 nan 8.300 nan 0.000 0.555 156 K N 7.986 128.026 120.400 -0.600 0.000 2.541 156 K HA 0.393 4.713 4.320 -0.000 0.000 0.250 156 K C -1.073 175.232 176.600 -0.492 0.000 0.950 156 K CA -0.709 55.330 56.287 -0.413 0.000 0.805 156 K CB 1.141 33.525 32.500 -0.193 0.000 1.166 156 K HN 0.683 nan 8.250 nan 0.000 0.430 157 I N 5.213 125.569 120.570 -0.358 0.000 2.505 157 I HA -0.051 4.119 4.170 -0.000 0.000 0.287 157 I C 1.297 177.337 176.117 -0.129 0.000 1.104 157 I CA 0.169 61.341 61.300 -0.212 0.000 1.387 157 I CB 1.086 39.054 38.000 -0.054 0.000 1.404 157 I HN 0.642 nan 8.210 nan 0.000 0.528 158 Q N 4.547 124.277 119.800 -0.117 0.000 2.304 158 Q HA 0.175 4.514 4.340 -0.000 0.000 0.204 158 Q C 0.395 176.365 176.000 -0.050 0.000 0.936 158 Q CA 0.625 56.381 55.803 -0.078 0.000 0.878 158 Q CB 0.408 29.099 28.738 -0.078 0.000 0.983 158 Q HN 0.653 nan 8.270 nan 0.000 0.516 159 N N 0.140 118.814 118.700 -0.042 0.000 2.238 159 N HA 0.505 5.245 4.740 -0.000 0.000 0.302 159 N C -1.475 174.027 175.510 -0.015 0.000 1.072 159 N CA -0.258 52.778 53.050 -0.024 0.000 0.792 159 N CB 1.644 40.121 38.487 -0.015 0.000 1.425 159 N HN -0.091 nan 8.380 nan 0.000 0.478 160 I N 1.985 122.547 120.570 -0.012 0.000 2.569 160 I HA 0.406 4.576 4.170 -0.000 0.000 0.296 160 I C -0.634 175.483 176.117 0.001 0.000 1.028 160 I CA -0.909 60.387 61.300 -0.006 0.000 1.082 160 I CB 2.180 40.166 38.000 -0.023 0.000 1.264 160 I HN 0.110 nan 8.210 nan 0.000 0.429 161 V N 3.445 123.366 119.914 0.012 0.000 2.540 161 V HA 0.834 4.953 4.120 -0.000 0.000 0.302 161 V C 0.257 176.367 176.094 0.028 0.000 1.035 161 V CA -0.500 61.815 62.300 0.025 0.000 0.873 161 V CB 1.503 33.347 31.823 0.034 0.000 0.992 161 V HN 0.910 nan 8.190 nan 0.000 0.428 162 G N 2.026 110.847 108.800 0.035 0.000 2.498 162 G HA2 0.796 4.756 3.960 -0.000 0.000 0.312 162 G HA3 0.796 4.756 3.960 -0.000 0.000 0.312 162 G C -0.752 174.173 174.900 0.042 0.000 1.230 162 G CA -0.354 44.768 45.100 0.036 0.000 0.968 162 G HN 1.118 nan 8.290 nan 0.000 0.481 163 S N -1.530 114.180 115.700 0.015 0.000 2.535 163 S HA 0.704 5.173 4.470 -0.000 0.000 0.272 163 S C -0.178 174.386 174.600 -0.060 0.000 1.149 163 S CA -0.306 57.901 58.200 0.012 0.000 0.888 163 S CB 0.769 63.996 63.200 0.045 0.000 1.110 163 S HN 1.649 nan 8.310 nan 0.000 0.463 164 C N 0.538 119.782 119.300 -0.093 0.000 3.301 164 C HA 0.923 5.383 4.460 -0.000 0.000 0.367 164 C C -1.285 173.677 174.990 -0.046 0.000 1.980 164 C CA -0.621 58.301 59.018 -0.159 0.000 1.349 164 C CB 0.930 28.397 27.740 -0.456 0.000 2.412 164 C HN 0.936 nan 8.230 nan 0.000 0.451 165 D N 0.249 120.627 120.400 -0.036 0.000 2.386 165 D HA 0.301 4.941 4.640 -0.000 0.000 0.247 165 D C 0.624 176.963 176.300 0.066 0.000 1.336 165 D CA -0.273 53.740 54.000 0.022 0.000 0.976 165 D CB 1.895 42.699 40.800 0.006 0.000 1.257 165 D HN 0.798 nan 8.370 nan 0.000 0.570 166 V N 1.682 121.652 119.914 0.093 0.000 3.444 166 V HA 0.110 4.230 4.120 -0.000 0.000 0.271 166 V C 1.037 177.202 176.094 0.118 0.000 1.188 166 V CA 0.402 62.801 62.300 0.165 0.000 1.168 166 V CB -0.872 31.025 31.823 0.123 0.000 0.810 166 V HN 0.655 nan 8.190 nan 0.000 0.500 167 K N 0.457 120.881 120.400 0.039 0.000 3.071 167 K HA -0.199 4.121 4.320 -0.000 0.000 0.265 167 K C -0.454 176.292 176.600 0.242 0.000 1.060 167 K CA 1.358 57.715 56.287 0.117 0.000 0.767 167 K CB -1.892 30.700 32.500 0.153 0.000 1.241 167 K HN 1.060 nan 8.250 nan 0.000 0.486 168 F N -3.331 116.669 119.950 0.083 0.000 2.650 168 F HA 0.618 5.145 4.527 -0.000 0.000 0.310 168 F C -2.890 172.945 175.800 0.058 0.000 1.112 168 F CA -2.570 55.465 58.000 0.059 0.000 0.986 168 F CB 1.098 40.126 39.000 0.046 0.000 1.285 168 F HN -0.250 nan 8.300 nan 0.000 0.440 169 P HA 0.221 nan 4.420 nan 0.000 0.266 169 P C -0.551 176.824 177.300 0.125 0.000 1.195 169 P CA 0.167 63.321 63.100 0.089 0.000 0.768 169 P CB 1.148 32.916 31.700 0.113 0.000 0.838 170 I N 2.577 123.173 120.570 0.043 0.000 2.404 170 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 170 I C 0.941 177.092 176.117 0.057 0.000 0.992 170 I CA -1.098 60.242 61.300 0.066 0.000 1.149 170 I CB 1.805 39.790 38.000 -0.024 0.000 1.315 170 I HN 0.163 nan 8.210 nan 0.000 0.446 171 R N 4.796 125.362 120.500 0.109 0.000 3.641 171 R HA 0.194 4.534 4.340 -0.000 0.000 0.189 171 R C 1.158 177.433 176.300 -0.042 0.000 1.706 171 R CA -0.126 56.025 56.100 0.084 0.000 1.311 171 R CB -0.155 30.259 30.300 0.189 0.000 1.330 171 R HN 0.651 nan 8.270 nan 0.000 0.727 172 L N 1.082 122.210 121.223 -0.159 0.000 2.043 172 L HA -0.302 4.038 4.340 -0.000 0.000 0.212 172 L C 2.004 178.652 176.870 -0.369 0.000 1.075 172 L CA 1.243 55.829 54.840 -0.423 0.000 0.752 172 L CB -0.367 41.219 42.059 -0.787 0.000 0.891 172 L HN 0.476 nan 8.230 nan 0.000 0.432 173 E N 0.553 120.679 120.200 -0.123 0.000 2.070 173 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 173 E C 2.191 178.825 176.600 0.057 0.000 1.004 173 E CA 1.675 58.115 56.400 0.067 0.000 0.805 173 E CB -1.144 28.646 29.700 0.150 0.000 0.744 173 E HN 0.504 nan 8.360 nan 0.000 0.451 174 G N 1.407 110.227 108.800 0.033 0.000 2.394 174 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 174 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 174 G C 1.710 176.415 174.900 -0.325 0.000 1.165 174 G CA 0.650 45.793 45.100 0.071 0.000 0.784 174 G HN 0.261 nan 8.290 nan 0.000 0.535 175 L N 0.700 121.437 121.223 -0.810 0.000 2.042 175 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 175 L C 3.235 179.910 176.870 -0.326 0.000 1.076 175 L CA 1.655 55.840 54.840 -1.092 0.000 0.749 175 L CB -0.289 41.308 42.059 -0.770 0.000 0.893 175 L HN 0.280 nan 8.230 nan 0.000 0.432 176 A N -0.172 122.545 122.820 -0.172 0.000 1.873 176 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 176 A C 2.114 179.739 177.584 0.068 0.000 1.193 176 A CA 2.058 54.083 52.037 -0.020 0.000 0.629 176 A CB -1.233 17.786 19.000 0.031 0.000 0.826 176 A HN 0.497 nan 8.150 nan 0.000 0.447 177 F N 1.802 121.718 119.950 -0.056 0.000 2.032 177 F HA -0.268 4.259 4.527 -0.000 0.000 0.297 177 F C 2.641 178.423 175.800 -0.031 0.000 1.125 177 F CA 2.096 60.081 58.000 -0.026 0.000 1.202 177 F CB -0.781 38.223 39.000 0.006 0.000 0.958 177 F HN 0.255 nan 8.300 nan 0.000 0.491 178 S N -2.034 113.831 115.700 0.275 0.000 2.607 178 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 178 S C 0.850 175.407 174.600 -0.071 0.000 0.969 178 S CA 0.529 58.806 58.200 0.128 0.000 0.927 178 S CB -0.350 63.026 63.200 0.294 0.000 0.772 178 S HN 0.523 nan 8.310 nan 0.000 0.533 179 H N -0.383 118.703 119.070 0.027 0.000 2.777 179 H HA 0.246 4.801 4.556 -0.000 0.000 0.244 179 H C 1.719 176.926 175.328 -0.202 0.000 1.185 179 H CA 0.084 56.110 56.048 -0.038 0.000 0.945 179 H CB 0.254 30.121 29.762 0.175 0.000 1.994 179 H HN 0.426 nan 8.280 nan 0.000 0.638 180 G N 0.725 109.472 108.800 -0.088 0.000 2.517 180 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.222 180 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.222 180 G C 1.534 176.281 174.900 -0.256 0.000 1.109 180 G CA 1.632 46.653 45.100 -0.132 0.000 0.746 180 G HN 0.288 nan 8.290 nan 0.000 0.576 181 T N 0.283 114.557 114.554 -0.465 0.000 2.881 181 T HA -0.066 4.284 4.350 -0.000 0.000 0.270 181 T C 1.450 175.715 174.700 -0.725 0.000 1.068 181 T CA 1.213 62.890 62.100 -0.705 0.000 1.131 181 T CB -0.283 67.943 68.868 -1.071 0.000 0.871 181 T HN 0.504 nan 8.240 nan 0.000 0.479 182 F N 0.041 119.861 119.950 -0.217 0.000 2.856 182 F HA 0.401 4.928 4.527 -0.000 0.000 0.338 182 F C 0.499 175.972 175.800 -0.545 0.000 1.100 182 F CA -0.812 56.931 58.000 -0.429 0.000 1.150 182 F CB 0.505 39.089 39.000 -0.693 0.000 1.101 182 F HN -0.159 nan 8.300 nan 0.000 0.548 183 S N 0.719 116.271 115.700 -0.245 0.000 2.480 183 S HA 0.478 4.948 4.470 -0.000 0.000 0.286 183 S C -0.077 174.496 174.600 -0.045 0.000 1.180 183 S CA -0.570 57.552 58.200 -0.130 0.000 1.075 183 S CB 1.680 64.857 63.200 -0.037 0.000 0.996 183 S HN 0.123 nan 8.310 nan 0.000 0.487 184 S N 3.050 118.759 115.700 0.014 0.000 2.774 184 S HA 0.514 4.984 4.470 -0.000 0.000 0.297 184 S C -1.788 172.914 174.600 0.169 0.000 1.143 184 S CA -0.494 57.739 58.200 0.055 0.000 1.090 184 S CB 0.298 63.511 63.200 0.020 0.000 1.019 184 S HN 0.639 nan 8.310 nan 0.000 0.482 185 Y N 3.506 123.798 120.300 -0.013 0.000 2.349 185 Y HA 0.454 5.004 4.550 0.000 0.000 0.324 185 Y C -0.498 175.407 175.900 0.008 0.000 1.005 185 Y CA -1.036 57.068 58.100 0.006 0.000 1.240 185 Y CB 1.286 39.742 38.460 -0.007 0.000 1.117 185 Y HN 0.674 nan 8.280 nan 0.000 0.463 186 E N 8.223 128.280 120.200 -0.238 0.000 2.916 186 E HA 0.200 4.550 4.350 -0.000 0.000 0.217 186 E C -2.066 174.319 176.600 -0.358 0.000 1.100 186 E CA -1.759 54.481 56.400 -0.267 0.000 0.891 186 E CB 1.144 30.790 29.700 -0.090 0.000 1.311 186 E HN 0.475 nan 8.360 nan 0.000 0.421 187 P HA -0.172 nan 4.420 nan 0.000 0.218 187 P C 0.865 178.054 177.300 -0.185 0.000 1.146 187 P CA 1.063 63.862 63.100 -0.501 0.000 0.813 187 P CB 0.506 31.891 31.700 -0.526 0.000 0.778 188 E N -1.298 118.813 120.200 -0.148 0.000 2.359 188 E HA 0.076 4.426 4.350 -0.000 0.000 0.187 188 E C 1.022 177.603 176.600 -0.031 0.000 1.081 188 E CA -0.070 56.287 56.400 -0.071 0.000 0.929 188 E CB -0.621 29.042 29.700 -0.062 0.000 1.086 188 E HN 0.131 nan 8.360 nan 0.000 0.462 189 L N -1.487 119.732 121.223 -0.007 0.000 2.753 189 L HA 0.463 4.803 4.340 -0.000 0.000 0.238 189 L C -0.918 176.060 176.870 0.179 0.000 1.028 189 L CA 0.337 55.211 54.840 0.058 0.000 0.966 189 L CB 0.589 42.670 42.059 0.037 0.000 1.681 189 L HN -0.021 nan 8.230 nan 0.000 0.511 190 F N 1.695 121.640 119.950 -0.008 0.000 2.605 190 F HA 0.529 5.055 4.527 -0.000 0.000 0.320 190 F C -2.144 173.716 175.800 0.100 0.000 1.159 190 F CA -1.428 56.607 58.000 0.059 0.000 0.999 190 F CB 1.574 40.618 39.000 0.073 0.000 1.258 190 F HN -0.163 nan 8.300 nan 0.000 0.464 191 P HA 0.050 nan 4.420 nan 0.000 0.228 191 P C 0.435 177.843 177.300 0.180 0.000 1.151 191 P CA 0.776 63.833 63.100 -0.072 0.000 0.770 191 P CB 0.211 31.835 31.700 -0.126 0.000 0.786 192 G N 0.307 109.162 108.800 0.091 0.000 2.389 192 G HA2 0.471 4.431 3.960 -0.000 0.000 0.328 192 G HA3 0.471 4.431 3.960 -0.000 0.000 0.328 192 G C -1.144 173.893 174.900 0.228 0.000 1.133 192 G CA -0.677 44.420 45.100 -0.004 0.000 0.891 192 G HN 0.189 nan 8.290 nan 0.000 0.485 193 L N 1.568 122.779 121.223 -0.020 0.000 2.410 193 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 193 L C -0.441 176.449 176.870 0.033 0.000 1.152 193 L CA -0.455 54.401 54.840 0.028 0.000 0.855 193 L CB 0.490 42.423 42.059 -0.209 0.000 1.129 193 L HN 0.342 nan 8.230 nan 0.000 0.463 194 I N 5.810 126.435 120.570 0.091 0.000 2.304 194 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 194 I C -0.887 175.277 176.117 0.079 0.000 1.018 194 I CA 0.104 61.437 61.300 0.055 0.000 1.260 194 I CB 0.784 38.796 38.000 0.020 0.000 1.390 194 I HN 0.448 nan 8.210 nan 0.000 0.475 195 Y N 6.316 126.611 120.300 -0.010 0.000 2.331 195 Y HA 0.504 5.054 4.550 0.000 0.000 0.338 195 Y C 0.188 176.105 175.900 0.028 0.000 0.976 195 Y CA -0.601 57.513 58.100 0.022 0.000 1.137 195 Y CB 0.813 39.266 38.460 -0.013 0.000 1.172 195 Y HN 0.427 nan 8.280 nan 0.000 0.478 196 R N 6.566 127.070 120.500 0.006 0.000 2.666 196 R HA 0.256 4.596 4.340 -0.000 0.000 0.275 196 R C -0.365 175.942 176.300 0.011 0.000 1.266 196 R CA -0.418 55.706 56.100 0.041 0.000 1.401 196 R CB 0.527 30.835 30.300 0.013 0.000 1.145 196 R HN 0.746 nan 8.270 nan 0.000 0.581 197 M N 1.465 121.133 119.600 0.114 0.000 2.240 197 M HA -0.053 4.427 4.480 -0.000 0.000 0.317 197 M C 1.113 177.354 176.300 -0.100 0.000 1.087 197 M CA 0.395 55.694 55.300 -0.003 0.000 1.176 197 M CB 0.944 33.575 32.600 0.051 0.000 1.439 197 M HN 0.382 nan 8.290 nan 0.000 0.452 198 V N -0.634 119.171 119.914 -0.181 0.000 3.048 198 V HA 0.313 4.433 4.120 -0.000 0.000 0.241 198 V C 0.255 176.309 176.094 -0.066 0.000 1.129 198 V CA 0.521 62.753 62.300 -0.113 0.000 1.128 198 V CB -0.210 31.537 31.823 -0.127 0.000 0.849 198 V HN 0.771 nan 8.190 nan 0.000 0.475 199 K N 2.588 122.947 120.400 -0.069 0.000 2.616 199 K HA 0.528 4.848 4.320 -0.000 0.000 0.241 199 K C -2.802 173.784 176.600 -0.024 0.000 0.961 199 K CA -1.488 54.778 56.287 -0.034 0.000 0.942 199 K CB 2.091 34.576 32.500 -0.024 0.000 1.153 199 K HN 0.329 nan 8.250 nan 0.000 0.452 200 P HA 0.099 nan 4.420 nan 0.000 0.276 200 P C -0.867 176.425 177.300 -0.013 0.000 1.244 200 P CA -0.590 62.504 63.100 -0.009 0.000 0.801 200 P CB 0.846 32.546 31.700 -0.000 0.000 1.006 201 K N 2.447 122.839 120.400 -0.013 0.000 2.046 201 K HA 0.094 4.414 4.320 -0.000 0.000 0.248 201 K C -0.473 176.128 176.600 0.002 0.000 1.123 201 K CA 0.250 56.531 56.287 -0.010 0.000 1.145 201 K CB -0.546 31.949 32.500 -0.010 0.000 1.028 201 K HN 0.365 nan 8.250 nan 0.000 0.354 202 I N 3.919 124.497 120.570 0.014 0.000 2.533 202 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 202 I C -0.134 176.015 176.117 0.053 0.000 1.056 202 I CA -0.969 60.349 61.300 0.030 0.000 1.057 202 I CB 1.964 39.986 38.000 0.036 0.000 1.240 202 I HN 0.027 nan 8.210 nan 0.000 0.423 203 V N 6.811 126.753 119.914 0.047 0.000 2.432 203 V HA 0.294 4.414 4.120 -0.000 0.000 0.271 203 V C 0.039 176.175 176.094 0.071 0.000 1.046 203 V CA -0.378 61.957 62.300 0.058 0.000 0.945 203 V CB 1.507 33.347 31.823 0.028 0.000 0.992 203 V HN 0.384 nan 8.190 nan 0.000 0.471 204 L N 6.019 127.303 121.223 0.101 0.000 2.317 204 L HA 0.528 4.868 4.340 -0.000 0.000 0.281 204 L C -0.316 176.581 176.870 0.047 0.000 1.024 204 L CA -0.004 54.886 54.840 0.084 0.000 0.810 204 L CB 1.643 43.747 42.059 0.074 0.000 1.240 204 L HN 0.428 nan 8.230 nan 0.000 0.427 205 L N 5.120 126.345 121.223 0.005 0.000 2.295 205 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 205 L C -0.851 175.821 176.870 -0.329 0.000 1.018 205 L CA -0.599 54.154 54.840 -0.144 0.000 0.841 205 L CB 1.246 43.289 42.059 -0.026 0.000 1.218 205 L HN 0.375 nan 8.230 nan 0.000 0.424 206 I N 3.093 123.427 120.570 -0.394 0.000 2.359 206 I HA 0.459 4.629 4.170 -0.000 0.000 0.294 206 I C -0.266 175.546 176.117 -0.509 0.000 0.987 206 I CA -0.506 60.604 61.300 -0.318 0.000 1.225 206 I CB 1.167 39.059 38.000 -0.179 0.000 1.366 206 I HN 0.247 nan 8.210 nan 0.000 0.466 207 F N 3.598 123.548 119.950 0.000 0.000 2.551 207 F HA 0.412 4.939 4.527 -0.000 0.000 0.316 207 F C 1.356 177.130 175.800 -0.043 0.000 1.089 207 F CA -0.766 57.224 58.000 -0.016 0.000 0.915 207 F CB 1.580 40.572 39.000 -0.013 0.000 1.186 207 F HN 0.144 nan 8.300 nan 0.000 0.456 208 V N 1.188 121.195 119.914 0.154 0.000 2.280 208 V HA -0.404 3.716 4.120 -0.000 0.000 0.258 208 V C 2.174 178.302 176.094 0.056 0.000 1.081 208 V CA 2.760 65.106 62.300 0.077 0.000 1.070 208 V CB -0.990 30.883 31.823 0.083 0.000 0.666 208 V HN 0.942 nan 8.190 nan 0.000 0.450 209 S N -0.067 115.676 115.700 0.071 0.000 2.440 209 S HA -0.046 4.424 4.470 -0.000 0.000 0.240 209 S C 1.731 176.325 174.600 -0.009 0.000 1.014 209 S CA 1.443 59.660 58.200 0.028 0.000 0.980 209 S CB -0.347 62.859 63.200 0.009 0.000 0.775 209 S HN 1.574 nan 8.310 nan 0.000 0.499 210 G N 0.528 109.314 108.800 -0.023 0.000 2.176 210 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.232 210 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.232 210 G C -0.124 174.757 174.900 -0.033 0.000 0.986 210 G CA -0.007 45.007 45.100 -0.143 0.000 0.643 210 G HN 0.544 nan 8.290 nan 0.000 0.522 211 K N 1.111 121.554 120.400 0.072 0.000 2.262 211 K HA 0.486 4.806 4.320 -0.000 0.000 0.282 211 K C 0.238 176.995 176.600 0.262 0.000 1.066 211 K CA -0.471 55.890 56.287 0.124 0.000 0.901 211 K CB 1.267 33.811 32.500 0.073 0.000 1.089 211 K HN 0.174 nan 8.250 nan 0.000 0.476 212 I N 3.208 123.904 120.570 0.209 0.000 2.385 212 I HA 0.290 4.460 4.170 -0.000 0.000 0.294 212 I C 0.261 176.510 176.117 0.220 0.000 0.988 212 I CA -0.946 60.490 61.300 0.227 0.000 1.265 212 I CB 1.370 39.527 38.000 0.263 0.000 1.388 212 I HN 0.187 nan 8.210 nan 0.000 0.480 213 V N 6.725 126.786 119.914 0.244 0.000 2.555 213 V HA 0.493 4.613 4.120 -0.000 0.000 0.302 213 V C -0.301 175.878 176.094 0.141 0.000 1.038 213 V CA -0.610 61.805 62.300 0.192 0.000 0.887 213 V CB 2.266 34.236 31.823 0.245 0.000 0.991 213 V HN 0.428 nan 8.190 nan 0.000 0.434 214 L N 3.986 125.277 121.223 0.112 0.000 2.362 214 L HA 0.830 5.170 4.340 -0.000 0.000 0.275 214 L C -0.062 176.848 176.870 0.066 0.000 0.998 214 L CA 0.004 54.900 54.840 0.094 0.000 0.820 214 L CB 1.967 44.091 42.059 0.108 0.000 1.270 214 L HN 0.639 nan 8.230 nan 0.000 0.415 215 T N 0.543 115.128 114.554 0.053 0.000 2.883 215 T HA 0.670 5.020 4.350 -0.000 0.000 0.301 215 T C 0.375 175.088 174.700 0.021 0.000 1.158 215 T CA 0.181 62.301 62.100 0.034 0.000 1.007 215 T CB 1.639 70.527 68.868 0.034 0.000 1.186 215 T HN 0.986 nan 8.240 nan 0.000 0.499 216 G N 0.926 109.731 108.800 0.008 0.000 2.184 216 G HA2 0.143 4.103 3.960 -0.000 0.000 0.206 216 G HA3 0.143 4.103 3.960 -0.000 0.000 0.206 216 G C 0.204 175.100 174.900 -0.008 0.000 0.995 216 G CA 0.101 45.201 45.100 -0.000 0.000 0.651 216 G HN 1.158 nan 8.290 nan 0.000 0.511 217 A N -0.250 122.563 122.820 -0.011 0.000 2.327 217 A HA 0.800 5.120 4.320 -0.000 0.000 0.283 217 A C 0.974 178.541 177.584 -0.028 0.000 1.127 217 A CA 0.616 52.640 52.037 -0.023 0.000 0.810 217 A CB 0.797 19.776 19.000 -0.035 0.000 1.066 217 A HN 0.211 nan 8.150 nan 0.000 0.492 218 K N -0.170 120.212 120.400 -0.030 0.000 2.356 218 K HA 0.106 4.426 4.320 -0.000 0.000 0.195 218 K C 0.044 176.626 176.600 -0.031 0.000 1.037 218 K CA 0.846 57.114 56.287 -0.031 0.000 1.014 218 K CB 0.303 32.785 32.500 -0.029 0.000 0.815 218 K HN 0.670 nan 8.250 nan 0.000 0.507 219 Q N -0.322 119.453 119.800 -0.042 0.000 2.323 219 Q HA 0.156 4.496 4.340 -0.000 0.000 0.271 219 Q C -0.034 175.898 176.000 -0.113 0.000 1.048 219 Q CA -0.273 55.496 55.803 -0.058 0.000 0.792 219 Q CB 1.884 30.595 28.738 -0.044 0.000 1.280 219 Q HN 0.060 nan 8.270 nan 0.000 0.441 220 R N 1.749 122.152 120.500 -0.161 0.000 2.133 220 R HA -0.248 4.092 4.340 -0.000 0.000 0.247 220 R C 1.021 177.019 176.300 -0.503 0.000 1.151 220 R CA 2.279 58.176 56.100 -0.338 0.000 0.971 220 R CB 0.271 30.361 30.300 -0.351 0.000 0.866 220 R HN 0.543 nan 8.270 nan 0.000 0.447 221 E N 0.578 120.598 120.200 -0.299 0.000 2.268 221 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 221 E C 1.487 178.030 176.600 -0.095 0.000 0.995 221 E CA 1.481 57.767 56.400 -0.190 0.000 0.836 221 E CB 0.093 29.769 29.700 -0.040 0.000 0.763 221 E HN 0.545 nan 8.360 nan 0.000 0.491 222 E N -0.406 119.739 120.200 -0.092 0.000 2.072 222 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 222 E C 1.936 178.532 176.600 -0.007 0.000 0.985 222 E CA 1.061 57.442 56.400 -0.032 0.000 0.801 222 E CB -0.083 29.599 29.700 -0.030 0.000 0.750 222 E HN 0.268 nan 8.360 nan 0.000 0.452 223 I N 0.374 120.908 120.570 -0.060 0.000 2.099 223 I HA -0.318 3.852 4.170 -0.000 0.000 0.239 223 I C 1.943 178.160 176.117 0.166 0.000 1.066 223 I CA 1.298 62.608 61.300 0.015 0.000 1.324 223 I CB -0.272 37.697 38.000 -0.051 0.000 1.037 223 I HN 0.142 nan 8.210 nan 0.000 0.401 224 Y N 0.637 120.973 120.300 0.060 0.000 2.193 224 Y HA -0.290 4.260 4.550 0.000 0.000 0.285 224 Y C 2.617 178.579 175.900 0.104 0.000 1.166 224 Y CA 1.119 59.266 58.100 0.078 0.000 1.181 224 Y CB -1.333 37.153 38.460 0.043 0.000 0.976 224 Y HN 0.366 nan 8.280 nan 0.000 0.520 225 Q N -0.941 118.985 119.800 0.210 0.000 2.172 225 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 225 Q C 2.498 178.558 176.000 0.101 0.000 0.964 225 Q CA 1.089 56.969 55.803 0.129 0.000 0.855 225 Q CB -0.157 28.626 28.738 0.075 0.000 0.918 225 Q HN 0.483 nan 8.270 nan 0.000 0.444 226 A N 0.356 123.243 122.820 0.111 0.000 1.855 226 A HA -0.142 4.178 4.320 -0.000 0.000 0.213 226 A C 1.800 179.425 177.584 0.068 0.000 1.195 226 A CA 0.689 52.767 52.037 0.068 0.000 0.610 226 A CB -0.823 18.218 19.000 0.067 0.000 0.837 226 A HN 0.419 nan 8.150 nan 0.000 0.444 227 F N 1.065 121.036 119.950 0.034 0.000 2.115 227 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 227 F C 2.230 178.059 175.800 0.049 0.000 1.092 227 F CA 2.294 60.318 58.000 0.040 0.000 1.245 227 F CB -0.021 39.013 39.000 0.056 0.000 0.995 227 F HN 0.201 nan 8.300 nan 0.000 0.481 228 E N 0.291 120.540 120.200 0.081 0.000 2.110 228 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 228 E C 2.285 178.854 176.600 -0.051 0.000 0.988 228 E CA 1.178 57.583 56.400 0.009 0.000 0.804 228 E CB -0.683 29.070 29.700 0.088 0.000 0.745 228 E HN 0.500 nan 8.360 nan 0.000 0.458 229 A N 0.168 122.958 122.820 -0.051 0.000 1.975 229 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 229 A C 2.112 179.630 177.584 -0.110 0.000 1.170 229 A CA 0.391 52.397 52.037 -0.052 0.000 0.656 229 A CB -0.196 18.784 19.000 -0.034 0.000 0.821 229 A HN 0.225 nan 8.150 nan 0.000 0.449 230 I N -1.551 118.896 120.570 -0.205 0.000 3.564 230 I HA 0.006 4.176 4.170 -0.000 0.000 0.294 230 I C 1.734 177.694 176.117 -0.261 0.000 1.289 230 I CA 0.432 61.548 61.300 -0.308 0.000 1.325 230 I CB -0.150 37.602 38.000 -0.413 0.000 1.039 230 I HN 0.459 nan 8.210 nan 0.000 0.474 231 Y N 2.270 122.350 120.300 -0.367 0.000 2.206 231 Y HA 0.034 4.584 4.550 -0.000 0.000 0.292 231 Y C -0.760 175.068 175.900 -0.121 0.000 1.123 231 Y CA 1.006 58.901 58.100 -0.341 0.000 1.142 231 Y CB -1.679 36.530 38.460 -0.419 0.000 1.006 231 Y HN 0.150 nan 8.280 nan 0.000 0.518 232 P HA -0.232 nan 4.420 nan 0.000 0.218 232 P C 1.723 178.957 177.300 -0.110 0.000 1.152 232 P CA 2.287 65.313 63.100 -0.124 0.000 0.857 232 P CB -0.140 31.545 31.700 -0.025 0.000 0.787 233 V N -1.584 118.273 119.914 -0.095 0.000 3.078 233 V HA -0.153 3.967 4.120 -0.000 0.000 0.265 233 V C 2.113 178.230 176.094 0.038 0.000 1.122 233 V CA 1.369 63.651 62.300 -0.031 0.000 1.141 233 V CB -1.066 30.606 31.823 -0.252 0.000 0.735 233 V HN 0.118 nan 8.190 nan 0.000 0.498 234 L N -1.160 120.013 121.223 -0.084 0.000 2.286 234 L HA 0.061 4.401 4.340 -0.000 0.000 0.203 234 L C 2.500 179.450 176.870 0.133 0.000 1.068 234 L CA 0.721 55.576 54.840 0.025 0.000 0.811 234 L CB -0.587 41.424 42.059 -0.080 0.000 0.989 234 L HN 0.172 nan 8.230 nan 0.000 0.467 235 S N 0.081 115.711 115.700 -0.116 0.000 2.383 235 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 235 S C 1.794 176.275 174.600 -0.199 0.000 1.026 235 S CA 1.432 59.491 58.200 -0.235 0.000 0.981 235 S CB -0.203 62.769 63.200 -0.381 0.000 0.818 235 S HN 0.394 nan 8.310 nan 0.000 0.472 236 E N 0.552 120.631 120.200 -0.201 0.000 2.114 236 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 236 E C 0.431 176.705 176.600 -0.543 0.000 1.008 236 E CA 1.276 57.435 56.400 -0.401 0.000 0.810 236 E CB -0.128 29.281 29.700 -0.485 0.000 0.739 236 E HN 0.602 nan 8.360 nan 0.000 0.456 237 F N 0.457 120.403 119.950 -0.007 0.000 2.668 237 F HA 0.258 4.785 4.527 -0.000 0.000 0.297 237 F C 0.722 176.571 175.800 0.081 0.000 1.124 237 F CA -0.527 57.489 58.000 0.027 0.000 1.353 237 F CB 0.229 39.242 39.000 0.023 0.000 0.992 237 F HN -0.178 nan 8.300 nan 0.000 0.524 238 R N 2.088 122.682 120.500 0.156 0.000 2.523 238 R HA -0.079 4.261 4.340 -0.000 0.000 0.281 238 R C 0.408 176.793 176.300 0.141 0.000 0.969 238 R CA 0.137 56.342 56.100 0.174 0.000 1.093 238 R CB 0.366 30.533 30.300 -0.221 0.000 0.917 238 R HN 0.084 nan 8.270 nan 0.000 0.408 239 K N 5.599 126.124 120.400 0.208 0.000 2.083 239 K HA 0.027 4.347 4.320 -0.000 0.000 0.246 239 K C 0.528 177.178 176.600 0.084 0.000 1.160 239 K CA 0.006 56.375 56.287 0.136 0.000 1.060 239 K CB 0.125 32.709 32.500 0.140 0.000 1.417 239 K HN 0.497 nan 8.250 nan 0.000 0.329 240 M N 0.000 119.626 119.600 0.043 0.000 2.572 240 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 240 M CA 0.000 55.306 55.300 0.010 0.000 0.988 240 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 240 M HN 0.000 nan 8.290 nan 0.000 0.411