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 2xcd_1_C DATA FIRST_RESID 2 DATA SEQUENCE TMQIKIKYLD ETQTRISKIE QGDWIDLRAA EDVTIKKDEF KLVPLGVAME DATA SEQUENCE LPEGYEAHVV PRSSTYKNFG VIQTNSMGVI DESYKGDNDF WFFPAYALRD DATA SEQUENCE TEIKKGDRIC QFRIMKKMPA VELVEVEHL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.663 174.700 -0.062 0.000 1.109 2 T CA 0.000 62.071 62.100 -0.048 0.000 1.349 2 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 3 M N 2.826 122.370 119.600 -0.093 0.000 2.209 3 M HA 0.401 4.878 4.480 -0.004 0.000 0.355 3 M C 0.228 176.469 176.300 -0.099 0.000 1.171 3 M CA -0.822 54.407 55.300 -0.118 0.000 1.069 3 M CB 1.519 33.990 32.600 -0.214 0.000 1.622 3 M HN 0.525 nan 8.290 nan 0.000 0.459 4 Q N 3.566 123.319 119.800 -0.077 0.000 2.314 4 Q HA 0.464 4.802 4.340 -0.004 0.000 0.258 4 Q C -0.803 175.160 176.000 -0.062 0.000 0.954 4 Q CA 0.316 56.084 55.803 -0.058 0.000 0.890 4 Q CB 1.449 30.161 28.738 -0.043 0.000 1.210 4 Q HN 0.672 nan 8.270 nan 0.000 0.410 5 I N 2.316 122.856 120.570 -0.049 0.000 2.418 5 I HA 0.250 4.418 4.170 -0.004 0.000 0.287 5 I C -0.058 176.022 176.117 -0.061 0.000 1.008 5 I CA -0.611 60.661 61.300 -0.046 0.000 1.104 5 I CB 1.532 39.520 38.000 -0.019 0.000 1.264 5 I HN 0.222 nan 8.210 nan 0.000 0.438 6 K N 6.448 126.805 120.400 -0.072 0.000 2.322 6 K HA 0.509 4.827 4.320 -0.004 0.000 0.283 6 K C -0.729 175.777 176.600 -0.156 0.000 1.042 6 K CA -0.200 56.032 56.287 -0.091 0.000 0.958 6 K CB 1.663 34.116 32.500 -0.079 0.000 0.984 6 K HN 0.495 nan 8.250 nan 0.000 0.473 7 I N 2.814 123.269 120.570 -0.191 0.000 2.447 7 I HA 0.209 4.377 4.170 -0.004 0.000 0.287 7 I C -1.108 174.786 176.117 -0.372 0.000 1.023 7 I CA -0.651 60.436 61.300 -0.355 0.000 1.083 7 I CB 1.053 38.782 38.000 -0.452 0.000 1.245 7 I HN 0.477 nan 8.210 nan 0.000 0.434 8 K N 6.934 127.088 120.400 -0.410 0.000 2.206 8 K HA 0.407 4.725 4.320 -0.004 0.000 0.264 8 K C -1.797 174.634 176.600 -0.281 0.000 0.967 8 K CA -0.439 55.689 56.287 -0.265 0.000 0.844 8 K CB 1.028 33.403 32.500 -0.208 0.000 1.099 8 K HN 0.512 nan 8.250 nan 0.000 0.441 9 Y N 2.941 123.270 120.300 0.049 0.000 2.376 9 Y HA 0.096 4.644 4.550 -0.004 0.000 0.325 9 Y C 1.186 177.211 175.900 0.208 0.000 1.199 9 Y CA -0.721 57.446 58.100 0.111 0.000 1.206 9 Y CB 1.208 39.679 38.460 0.020 0.000 1.229 9 Y HN 0.588 nan 8.280 nan 0.000 0.480 10 L N 1.308 122.698 121.223 0.278 0.000 2.046 10 L HA -0.065 4.273 4.340 -0.004 0.000 0.208 10 L C -0.102 176.770 176.870 0.003 0.000 1.077 10 L CA 1.965 56.755 54.840 -0.082 0.000 0.747 10 L CB -0.540 41.220 42.059 -0.499 0.000 0.896 10 L HN 0.925 nan 8.230 nan 0.000 0.432 11 D N -4.711 115.713 120.400 0.040 0.000 2.713 11 D HA 0.162 4.800 4.640 -0.004 0.000 0.306 11 D C 0.344 176.648 176.300 0.007 0.000 1.299 11 D CA -0.289 53.721 54.000 0.017 0.000 0.823 11 D CB 0.202 40.987 40.800 -0.025 0.000 1.353 11 D HN -0.125 nan 8.370 nan 0.000 0.447 12 E N -0.860 119.331 120.200 -0.015 0.000 2.268 12 E HA -0.044 4.303 4.350 -0.004 0.000 0.195 12 E C 1.697 178.253 176.600 -0.073 0.000 0.995 12 E CA 1.774 58.148 56.400 -0.043 0.000 0.836 12 E CB -0.644 29.037 29.700 -0.032 0.000 0.763 12 E HN 0.649 nan 8.360 nan 0.000 0.491 13 T N -1.550 112.969 114.554 -0.059 0.000 3.088 13 T HA -0.040 4.308 4.350 -0.004 0.000 0.259 13 T C 0.756 175.408 174.700 -0.080 0.000 1.122 13 T CA -0.102 61.960 62.100 -0.063 0.000 1.095 13 T CB -0.034 68.807 68.868 -0.045 0.000 0.930 13 T HN -0.103 nan 8.240 nan 0.000 0.508 14 Q N 2.631 122.376 119.800 -0.092 0.000 2.313 14 Q HA 0.208 4.545 4.340 -0.004 0.000 0.266 14 Q C -0.256 175.627 176.000 -0.195 0.000 0.989 14 Q CA 0.172 55.922 55.803 -0.088 0.000 0.890 14 Q CB 0.776 29.526 28.738 0.021 0.000 1.200 14 Q HN 0.289 nan 8.270 nan 0.000 0.396 15 T N 3.851 118.332 114.554 -0.122 0.000 2.829 15 T HA 0.093 4.441 4.350 -0.004 0.000 0.293 15 T C 0.437 175.008 174.700 -0.214 0.000 0.970 15 T CA -0.285 61.733 62.100 -0.137 0.000 1.168 15 T CB 0.107 68.942 68.868 -0.055 0.000 0.911 15 T HN 0.198 nan 8.240 nan 0.000 0.535 16 R N 2.534 122.826 120.500 -0.347 0.000 2.590 16 R HA 0.247 4.585 4.340 -0.004 0.000 0.274 16 R C 1.340 177.626 176.300 -0.024 0.000 1.061 16 R CA -0.396 55.480 56.100 -0.373 0.000 1.081 16 R CB -0.048 30.051 30.300 -0.334 0.000 0.984 16 R HN 0.784 nan 8.270 nan 0.000 0.448 17 I N -1.763 118.907 120.570 0.165 0.000 4.009 17 I HA 0.338 4.506 4.170 -0.004 0.000 0.331 17 I C -0.454 175.725 176.117 0.104 0.000 1.462 17 I CA -0.383 60.996 61.300 0.131 0.000 1.117 17 I CB 0.948 39.043 38.000 0.157 0.000 1.091 17 I HN 0.133 nan 8.210 nan 0.000 0.410 18 S N 3.584 119.341 115.700 0.096 0.000 2.510 18 S HA 0.419 4.887 4.470 -0.004 0.000 0.279 18 S C -0.112 174.508 174.600 0.034 0.000 1.284 18 S CA -0.321 57.915 58.200 0.061 0.000 1.059 18 S CB 0.437 63.671 63.200 0.057 0.000 0.901 18 S HN 0.623 nan 8.310 nan 0.000 0.491 19 K N 1.046 121.461 120.400 0.025 0.000 2.548 19 K HA 0.520 4.838 4.320 -0.004 0.000 0.282 19 K C -1.429 175.174 176.600 0.006 0.000 1.006 19 K CA -1.092 55.204 56.287 0.014 0.000 0.892 19 K CB 0.637 33.146 32.500 0.016 0.000 1.499 19 K HN 0.344 nan 8.250 nan 0.000 0.433 20 I N 2.311 122.882 120.570 0.002 0.000 2.581 20 I HA 0.048 4.215 4.170 -0.004 0.000 0.285 20 I C 0.057 176.171 176.117 -0.006 0.000 1.129 20 I CA 0.044 61.342 61.300 -0.003 0.000 1.397 20 I CB 0.225 38.223 38.000 -0.003 0.000 1.399 20 I HN 0.353 nan 8.210 nan 0.000 0.537 21 E N 6.349 126.540 120.200 -0.015 0.000 2.231 21 E HA 0.267 4.615 4.350 -0.004 0.000 0.277 21 E C -0.349 176.237 176.600 -0.023 0.000 0.999 21 E CA -0.348 56.038 56.400 -0.023 0.000 0.827 21 E CB 1.863 31.536 29.700 -0.044 0.000 1.101 21 E HN 0.539 nan 8.360 nan 0.000 0.393 22 Q N 0.170 119.960 119.800 -0.017 0.000 2.112 22 Q HA 0.266 4.604 4.340 -0.004 0.000 0.222 22 Q C 0.561 176.555 176.000 -0.010 0.000 0.798 22 Q CA 0.224 56.021 55.803 -0.011 0.000 1.060 22 Q CB 1.100 29.839 28.738 0.001 0.000 1.184 22 Q HN 0.910 nan 8.270 nan 0.000 0.475 23 G N 0.282 109.066 108.800 -0.027 0.000 2.231 23 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.206 23 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.206 23 G C -0.208 174.687 174.900 -0.009 0.000 0.996 23 G CA -0.440 44.641 45.100 -0.032 0.000 0.645 23 G HN 0.312 nan 8.290 nan 0.000 0.498 24 D N 0.237 120.652 120.400 0.025 0.000 2.382 24 D HA 0.257 4.895 4.640 -0.004 0.000 0.240 24 D C 0.596 176.952 176.300 0.094 0.000 1.146 24 D CA 0.183 54.246 54.000 0.104 0.000 0.897 24 D CB 0.578 41.429 40.800 0.086 0.000 1.197 24 D HN 0.214 nan 8.370 nan 0.000 0.432 25 W N 0.872 122.129 121.300 -0.071 0.000 2.123 25 W HA 0.177 4.835 4.660 -0.004 0.000 0.351 25 W C 0.637 177.083 176.519 -0.122 0.000 1.292 25 W CA -0.076 57.200 57.345 -0.116 0.000 1.263 25 W CB 0.065 29.506 29.460 -0.031 0.000 1.165 25 W HN 0.137 nan 8.180 nan 0.000 0.590 26 I N 2.629 123.212 120.570 0.022 0.000 2.418 26 I HA 0.091 4.258 4.170 -0.004 0.000 0.287 26 I C -0.492 175.771 176.117 0.244 0.000 1.008 26 I CA -0.993 60.326 61.300 0.030 0.000 1.104 26 I CB 1.145 39.051 38.000 -0.156 0.000 1.264 26 I HN 0.117 nan 8.210 nan 0.000 0.438 27 D N 7.164 127.684 120.400 0.200 0.000 2.350 27 D HA 0.426 5.064 4.640 -0.004 0.000 0.249 27 D C -0.304 176.116 176.300 0.200 0.000 1.119 27 D CA 0.216 54.334 54.000 0.195 0.000 0.886 27 D CB 1.250 42.122 40.800 0.120 0.000 1.195 27 D HN 0.246 nan 8.370 nan 0.000 0.437 28 L N 2.159 123.492 121.223 0.183 0.000 2.330 28 L HA 0.586 4.924 4.340 -0.004 0.000 0.271 28 L C 0.099 176.991 176.870 0.036 0.000 1.013 28 L CA -0.973 53.937 54.840 0.116 0.000 0.816 28 L CB 1.459 43.603 42.059 0.142 0.000 1.287 28 L HN 0.106 nan 8.230 nan 0.000 0.435 29 R N 1.020 121.527 120.500 0.013 0.000 2.750 29 R HA 0.666 5.004 4.340 -0.004 0.000 0.281 29 R C -0.646 175.626 176.300 -0.046 0.000 0.972 29 R CA -0.657 55.428 56.100 -0.025 0.000 0.912 29 R CB 1.661 31.959 30.300 -0.003 0.000 1.187 29 R HN 0.681 nan 8.270 nan 0.000 0.464 30 A N 1.264 124.034 122.820 -0.084 0.000 2.546 30 A HA 0.363 4.681 4.320 -0.004 0.000 0.243 30 A C 0.967 178.517 177.584 -0.057 0.000 1.063 30 A CA 0.475 52.464 52.037 -0.081 0.000 0.757 30 A CB -0.001 18.929 19.000 -0.117 0.000 0.991 30 A HN 0.917 nan 8.150 nan 0.000 0.503 31 A N 2.058 124.841 122.820 -0.061 0.000 2.123 31 A HA 0.311 4.629 4.320 -0.004 0.000 0.214 31 A C 0.748 178.300 177.584 -0.055 0.000 1.152 31 A CA 1.180 53.177 52.037 -0.066 0.000 0.728 31 A CB -0.239 18.694 19.000 -0.112 0.000 0.814 31 A HN 0.980 nan 8.150 nan 0.000 0.464 32 E N -1.116 119.058 120.200 -0.043 0.000 2.447 32 E HA 0.295 4.643 4.350 -0.004 0.000 0.279 32 E C -2.019 174.565 176.600 -0.028 0.000 1.053 32 E CA -1.078 55.303 56.400 -0.032 0.000 0.840 32 E CB 0.141 29.826 29.700 -0.026 0.000 1.409 32 E HN -0.051 nan 8.360 nan 0.000 0.461 33 D N 0.623 121.012 120.400 -0.019 0.000 2.455 33 D HA 0.277 4.914 4.640 -0.004 0.000 0.241 33 D C -0.558 175.732 176.300 -0.016 0.000 1.138 33 D CA 0.158 54.149 54.000 -0.015 0.000 0.877 33 D CB 1.364 42.161 40.800 -0.005 0.000 1.187 33 D HN 0.234 nan 8.370 nan 0.000 0.451 34 V N 2.679 122.579 119.914 -0.024 0.000 2.443 34 V HA 0.251 4.368 4.120 -0.004 0.000 0.293 34 V C 0.154 176.237 176.094 -0.018 0.000 1.021 34 V CA -0.708 61.578 62.300 -0.024 0.000 0.848 34 V CB 1.932 33.734 31.823 -0.035 0.000 0.998 34 V HN 0.446 nan 8.190 nan 0.000 0.424 35 T N 6.724 121.271 114.554 -0.012 0.000 2.767 35 T HA 0.701 5.048 4.350 -0.004 0.000 0.284 35 T C -0.249 174.441 174.700 -0.017 0.000 0.973 35 T CA -0.051 62.045 62.100 -0.006 0.000 0.996 35 T CB 0.641 69.508 68.868 -0.001 0.000 0.927 35 T HN 0.433 nan 8.240 nan 0.000 0.456 36 I N 2.995 123.554 120.570 -0.018 0.000 2.466 36 I HA 0.385 4.552 4.170 -0.004 0.000 0.289 36 I C 0.221 176.316 176.117 -0.037 0.000 1.026 36 I CA -1.065 60.212 61.300 -0.038 0.000 1.078 36 I CB 1.987 39.953 38.000 -0.056 0.000 1.249 36 I HN 0.302 nan 8.210 nan 0.000 0.429 37 K N 4.627 125.003 120.400 -0.042 0.000 2.237 37 K HA 0.178 4.496 4.320 -0.004 0.000 0.270 37 K C 0.126 176.684 176.600 -0.071 0.000 1.015 37 K CA -0.630 55.633 56.287 -0.039 0.000 0.949 37 K CB 0.930 33.415 32.500 -0.024 0.000 0.976 37 K HN 0.485 nan 8.250 nan 0.000 0.472 38 K N 2.600 122.970 120.400 -0.050 0.000 2.543 38 K HA -0.217 4.100 4.320 -0.004 0.000 0.279 38 K C -0.643 175.906 176.600 -0.085 0.000 1.001 38 K CA 0.832 57.085 56.287 -0.057 0.000 1.088 38 K CB 0.115 32.609 32.500 -0.010 0.000 0.863 38 K HN 0.620 nan 8.250 nan 0.000 0.488 39 D N 1.776 122.074 120.400 -0.171 0.000 3.041 39 D HA -0.156 4.482 4.640 -0.004 0.000 0.220 39 D C -0.832 175.337 176.300 -0.218 0.000 1.157 39 D CA 1.253 55.159 54.000 -0.157 0.000 0.876 39 D CB -0.783 40.055 40.800 0.064 0.000 1.107 39 D HN 0.698 nan 8.370 nan 0.000 0.422 40 E N -1.001 118.992 120.200 -0.346 0.000 2.320 40 E HA 0.659 5.007 4.350 -0.004 0.000 0.264 40 E C -0.689 175.826 176.600 -0.142 0.000 0.923 40 E CA -0.919 55.390 56.400 -0.152 0.000 0.796 40 E CB 2.023 31.697 29.700 -0.044 0.000 1.262 40 E HN 0.029 nan 8.360 nan 0.000 0.428 41 F N 1.168 121.078 119.950 -0.067 0.000 2.532 41 F HA 0.549 5.074 4.527 -0.003 0.000 0.321 41 F C -1.102 174.709 175.800 0.019 0.000 1.089 41 F CA -0.401 57.613 58.000 0.024 0.000 0.926 41 F CB 1.087 40.182 39.000 0.158 0.000 1.168 41 F HN 0.139 nan 8.300 nan 0.000 0.459 42 K N 6.423 126.348 120.400 -0.792 0.000 2.523 42 K HA 0.387 4.704 4.320 -0.004 0.000 0.257 42 K C -1.574 174.567 176.600 -0.766 0.000 0.932 42 K CA -0.872 55.038 56.287 -0.628 0.000 0.812 42 K CB 2.558 34.915 32.500 -0.238 0.000 1.326 42 K HN 0.638 nan 8.250 nan 0.000 0.433 43 L N 3.099 124.030 121.223 -0.487 0.000 2.385 43 L HA 0.168 4.505 4.340 -0.004 0.000 0.281 43 L C -0.153 176.764 176.870 0.078 0.000 1.106 43 L CA -0.640 54.097 54.840 -0.170 0.000 0.856 43 L CB 0.610 42.597 42.059 -0.120 0.000 1.186 43 L HN 0.245 nan 8.230 nan 0.000 0.453 44 V N 6.713 126.719 119.914 0.153 0.000 2.389 44 V HA 0.172 4.290 4.120 -0.004 0.000 0.264 44 V C -1.757 174.483 176.094 0.243 0.000 1.049 44 V CA -1.529 60.876 62.300 0.175 0.000 0.932 44 V CB 0.771 32.691 31.823 0.162 0.000 1.011 44 V HN 0.588 nan 8.190 nan 0.000 0.475 45 P HA 0.154 nan 4.420 nan 0.000 0.271 45 P C 0.397 177.606 177.300 -0.151 0.000 1.220 45 P CA 0.034 63.046 63.100 -0.147 0.000 0.768 45 P CB 1.037 32.673 31.700 -0.107 0.000 0.848 46 L N 1.815 122.915 121.223 -0.205 0.000 2.592 46 L HA 0.211 4.548 4.340 -0.004 0.000 0.227 46 L C 1.747 178.569 176.870 -0.080 0.000 1.127 46 L CA 0.569 55.367 54.840 -0.070 0.000 0.884 46 L CB -0.744 41.345 42.059 0.050 0.000 1.065 46 L HN 0.640 nan 8.230 nan 0.000 0.457 47 G N 1.456 110.166 108.800 -0.151 0.000 2.179 47 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.257 47 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.257 47 G C 0.163 175.115 174.900 0.086 0.000 1.010 47 G CA 0.447 45.480 45.100 -0.112 0.000 0.736 47 G HN 0.331 nan 8.290 nan 0.000 0.513 48 V N -3.908 116.074 119.914 0.112 0.000 2.876 48 V HA 1.017 5.134 4.120 -0.004 0.000 0.312 48 V C -0.073 175.886 176.094 -0.225 0.000 1.085 48 V CA -0.578 61.632 62.300 -0.151 0.000 0.945 48 V CB 1.992 33.499 31.823 -0.526 0.000 1.017 48 V HN 1.879 nan 8.190 nan 0.000 0.428 49 A N 4.798 127.291 122.820 -0.546 0.000 2.449 49 A HA 0.989 5.307 4.320 -0.004 0.000 0.302 49 A C -0.833 176.430 177.584 -0.535 0.000 1.048 49 A CA -0.747 50.922 52.037 -0.613 0.000 0.708 49 A CB 1.977 20.357 19.000 -1.033 0.000 1.274 49 A HN 1.026 nan 8.150 nan 0.000 0.410 50 M N 1.117 120.525 119.600 -0.319 0.000 2.484 50 M HA 0.400 4.878 4.480 -0.004 0.000 0.289 50 M C -0.652 175.609 176.300 -0.064 0.000 1.206 50 M CA -0.328 54.826 55.300 -0.243 0.000 0.892 50 M CB 2.611 35.019 32.600 -0.321 0.000 1.712 50 M HN 0.840 nan 8.290 nan 0.000 0.462 51 E N 3.260 123.415 120.200 -0.075 0.000 2.055 51 E HA 0.524 4.872 4.350 -0.004 0.000 0.274 51 E C -1.553 175.054 176.600 0.013 0.000 0.949 51 E CA -0.432 55.957 56.400 -0.019 0.000 0.775 51 E CB 0.835 30.510 29.700 -0.043 0.000 1.097 51 E HN 0.598 nan 8.360 nan 0.000 0.404 52 L N 4.992 126.258 121.223 0.072 0.000 2.453 52 L HA 0.382 4.720 4.340 -0.004 0.000 0.261 52 L C -1.887 175.010 176.870 0.046 0.000 1.179 52 L CA -2.246 52.645 54.840 0.085 0.000 0.813 52 L CB 0.220 42.375 42.059 0.160 0.000 1.110 52 L HN 0.532 nan 8.230 nan 0.000 0.466 53 P HA 0.010 nan 4.420 nan 0.000 0.268 53 P C -0.615 176.748 177.300 0.105 0.000 1.205 53 P CA -0.237 62.842 63.100 -0.036 0.000 0.771 53 P CB 0.389 31.917 31.700 -0.286 0.000 0.858 54 E N 1.775 122.030 120.200 0.092 0.000 2.653 54 E HA 0.066 4.414 4.350 -0.004 0.000 0.264 54 E C 1.250 177.980 176.600 0.216 0.000 0.949 54 E CA 1.351 57.823 56.400 0.120 0.000 0.953 54 E CB -0.407 29.340 29.700 0.078 0.000 0.925 54 E HN 0.768 nan 8.360 nan 0.000 0.475 55 G N 2.692 111.578 108.800 0.144 0.000 2.168 55 G HA2 -0.307 3.651 3.960 -0.004 0.000 0.263 55 G HA3 -0.307 3.651 3.960 -0.004 0.000 0.263 55 G C -0.509 174.399 174.900 0.013 0.000 0.977 55 G CA 0.674 45.820 45.100 0.076 0.000 0.659 55 G HN 0.464 nan 8.290 nan 0.000 0.533 56 Y N 0.475 120.776 120.300 0.001 0.000 2.602 56 Y HA 0.647 5.195 4.550 -0.004 0.000 0.330 56 Y C 0.553 176.449 175.900 -0.006 0.000 1.114 56 Y CA -0.726 57.368 58.100 -0.011 0.000 1.182 56 Y CB 1.333 39.785 38.460 -0.014 0.000 1.305 56 Y HN 0.419 nan 8.280 nan 0.000 0.502 57 E N 0.595 120.863 120.200 0.113 0.000 2.433 57 E HA 0.887 5.235 4.350 -0.004 0.000 0.273 57 E C -1.787 174.805 176.600 -0.013 0.000 0.950 57 E CA -1.495 54.930 56.400 0.042 0.000 0.796 57 E CB 2.304 32.009 29.700 0.008 0.000 1.330 57 E HN 0.596 nan 8.360 nan 0.000 0.455 58 A N 1.380 124.206 122.820 0.010 0.000 2.337 58 A HA 0.555 4.873 4.320 -0.004 0.000 0.329 58 A C -1.330 176.276 177.584 0.037 0.000 1.146 58 A CA -0.605 51.476 52.037 0.073 0.000 0.800 58 A CB 0.554 19.759 19.000 0.341 0.000 1.220 58 A HN 0.691 nan 8.150 nan 0.000 0.472 59 H N -0.171 118.979 119.070 0.132 0.000 2.492 59 H HA 0.606 5.160 4.556 -0.004 0.000 0.345 59 H C -0.976 174.550 175.328 0.331 0.000 1.136 59 H CA -1.038 55.103 56.048 0.155 0.000 1.202 59 H CB 2.096 31.950 29.762 0.153 0.000 1.524 59 H HN 0.393 nan 8.280 nan 0.000 0.506 60 V N 3.843 124.039 119.914 0.470 0.000 2.540 60 V HA 0.397 4.515 4.120 -0.004 0.000 0.302 60 V C -0.341 176.034 176.094 0.467 0.000 1.035 60 V CA -0.718 61.894 62.300 0.518 0.000 0.873 60 V CB 1.577 33.630 31.823 0.384 0.000 0.992 60 V HN 0.623 nan 8.190 nan 0.000 0.428 61 V N 3.108 123.316 119.914 0.491 0.000 3.130 61 V HA 0.815 4.932 4.120 -0.004 0.000 0.310 61 V C -2.934 173.361 176.094 0.335 0.000 1.158 61 V CA -2.845 59.656 62.300 0.335 0.000 1.029 61 V CB 2.325 34.241 31.823 0.156 0.000 1.057 61 V HN 0.630 nan 8.190 nan 0.000 0.436 62 P HA 0.307 nan 4.420 nan 0.000 0.271 62 P C -0.639 176.717 177.300 0.093 0.000 1.233 62 P CA -0.126 63.116 63.100 0.236 0.000 0.789 62 P CB 0.301 32.188 31.700 0.312 0.000 0.951 63 R N 0.249 120.781 120.500 0.054 0.000 2.615 63 R HA 0.179 4.517 4.340 -0.004 0.000 0.270 63 R C 1.792 178.119 176.300 0.044 0.000 1.081 63 R CA -0.222 55.896 56.100 0.029 0.000 1.154 63 R CB -0.157 30.167 30.300 0.040 0.000 1.063 63 R HN 0.434 nan 8.270 nan 0.000 0.519 64 S N 0.477 116.184 115.700 0.011 0.000 2.380 64 S HA -0.188 4.279 4.470 -0.004 0.000 0.229 64 S C 1.551 176.190 174.600 0.065 0.000 1.043 64 S CA 2.144 60.358 58.200 0.023 0.000 1.038 64 S CB -0.149 63.049 63.200 -0.003 0.000 0.872 64 S HN 0.754 nan 8.310 nan 0.000 0.456 65 S N -0.852 114.887 115.700 0.065 0.000 2.575 65 S HA 0.131 4.599 4.470 -0.004 0.000 0.215 65 S C 1.493 176.155 174.600 0.103 0.000 0.966 65 S CA 0.553 58.792 58.200 0.066 0.000 0.911 65 S CB -0.322 62.892 63.200 0.024 0.000 0.780 65 S HN 0.475 nan 8.310 nan 0.000 0.514 66 T N 1.552 116.207 114.554 0.168 0.000 2.684 66 T HA -0.145 4.202 4.350 -0.004 0.000 0.267 66 T C 1.286 176.149 174.700 0.271 0.000 1.036 66 T CA 1.891 64.154 62.100 0.271 0.000 1.148 66 T CB -0.599 68.387 68.868 0.196 0.000 0.863 66 T HN 0.635 nan 8.240 nan 0.000 0.436 67 Y N 2.100 122.494 120.300 0.157 0.000 2.114 67 Y HA -0.134 4.415 4.550 -0.002 0.000 0.284 67 Y C 2.571 178.521 175.900 0.083 0.000 1.143 67 Y CA 1.901 60.083 58.100 0.137 0.000 1.135 67 Y CB -0.198 38.327 38.460 0.109 0.000 0.980 67 Y HN 0.036 nan 8.280 nan 0.000 0.499 68 K N 0.088 120.510 120.400 0.036 0.000 2.044 68 K HA -0.252 4.066 4.320 -0.004 0.000 0.210 68 K C 1.518 177.984 176.600 -0.222 0.000 1.049 68 K CA 2.162 58.403 56.287 -0.078 0.000 0.927 68 K CB -0.277 32.235 32.500 0.019 0.000 0.713 68 K HN 0.353 nan 8.250 nan 0.000 0.443 69 N N -0.760 117.790 118.700 -0.250 0.000 2.354 69 N HA -0.046 4.691 4.740 -0.004 0.000 0.179 69 N C 0.787 175.881 175.510 -0.693 0.000 1.021 69 N CA 1.015 53.753 53.050 -0.521 0.000 0.887 69 N CB 0.110 38.157 38.487 -0.732 0.000 0.974 69 N HN 0.227 nan 8.380 nan 0.000 0.437 70 F N -1.424 118.444 119.950 -0.138 0.000 2.831 70 F HA 0.358 4.882 4.527 -0.004 0.000 0.334 70 F C 1.393 177.100 175.800 -0.156 0.000 1.071 70 F CA -0.141 57.793 58.000 -0.109 0.000 1.172 70 F CB 0.148 39.118 39.000 -0.050 0.000 1.054 70 F HN -0.047 nan 8.300 nan 0.000 0.572 71 G N 2.131 110.801 108.800 -0.217 0.000 2.283 71 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.280 71 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.280 71 G C -0.113 174.806 174.900 0.031 0.000 1.029 71 G CA 0.442 45.306 45.100 -0.393 0.000 0.840 71 G HN 0.623 nan 8.290 nan 0.000 0.505 72 V N -2.053 117.985 119.914 0.207 0.000 2.769 72 V HA 0.908 5.026 4.120 -0.004 0.000 0.312 72 V C 0.462 176.822 176.094 0.443 0.000 1.061 72 V CA -1.169 61.327 62.300 0.327 0.000 0.931 72 V CB 2.148 34.151 31.823 0.300 0.000 1.010 72 V HN 0.943 nan 8.190 nan 0.000 0.433 73 I N 0.303 121.108 120.570 0.392 0.000 2.863 73 I HA 0.643 4.810 4.170 -0.004 0.000 0.311 73 I C -0.403 175.827 176.117 0.189 0.000 1.026 73 I CA -0.865 60.620 61.300 0.309 0.000 1.077 73 I CB 2.084 40.221 38.000 0.228 0.000 1.262 73 I HN 0.838 nan 8.210 nan 0.000 0.461 74 Q N 1.962 121.806 119.800 0.073 0.000 2.368 74 Q HA 0.223 4.561 4.340 -0.004 0.000 0.256 74 Q C 0.702 176.663 176.000 -0.065 0.000 0.980 74 Q CA -0.311 55.375 55.803 -0.195 0.000 0.887 74 Q CB 1.466 30.090 28.738 -0.190 0.000 1.221 74 Q HN 0.931 nan 8.270 nan 0.000 0.458 75 T N 0.571 115.111 114.554 -0.022 0.000 2.881 75 T HA -0.153 4.195 4.350 -0.004 0.000 0.270 75 T C 1.004 175.668 174.700 -0.059 0.000 1.068 75 T CA 1.443 63.537 62.100 -0.009 0.000 1.131 75 T CB -0.142 68.738 68.868 0.020 0.000 0.871 75 T HN 0.691 nan 8.240 nan 0.000 0.479 76 N N 0.749 119.415 118.700 -0.057 0.000 2.314 76 N HA 0.145 4.882 4.740 -0.004 0.000 0.200 76 N C 0.748 176.234 175.510 -0.039 0.000 1.135 76 N CA 0.519 53.536 53.050 -0.056 0.000 0.835 76 N CB 0.017 38.472 38.487 -0.053 0.000 0.989 76 N HN 0.406 nan 8.380 nan 0.000 0.478 77 S N -0.379 115.305 115.700 -0.027 0.000 4.141 77 S HA -0.324 4.144 4.470 -0.004 0.000 0.443 77 S C 0.156 174.776 174.600 0.033 0.000 1.849 77 S CA 1.653 59.854 58.200 0.001 0.000 4.221 77 S CB -1.079 62.115 63.200 -0.011 0.000 0.370 77 S HN 0.677 nan 8.310 nan 0.000 0.455 78 M N 2.241 121.855 119.600 0.024 0.000 2.181 78 M HA 0.546 5.023 4.480 -0.004 0.000 0.323 78 M C 0.045 176.368 176.300 0.038 0.000 1.004 78 M CA -0.207 55.129 55.300 0.060 0.000 0.941 78 M CB 1.578 34.196 32.600 0.030 0.000 1.579 78 M HN 0.522 nan 8.290 nan 0.000 0.427 79 G N 3.847 112.696 108.800 0.083 0.000 2.380 79 G HA2 0.500 4.458 3.960 -0.004 0.000 0.262 79 G HA3 0.500 4.458 3.960 -0.004 0.000 0.262 79 G C -0.948 173.971 174.900 0.032 0.000 1.243 79 G CA -0.401 44.714 45.100 0.025 0.000 0.865 79 G HN 0.592 nan 8.290 nan 0.000 0.513 80 V N 3.758 123.655 119.914 -0.029 0.000 2.378 80 V HA 0.369 4.486 4.120 -0.004 0.000 0.288 80 V C -0.377 175.644 176.094 -0.121 0.000 1.016 80 V CA -0.587 61.727 62.300 0.023 0.000 0.840 80 V CB 1.246 33.089 31.823 0.032 0.000 0.994 80 V HN 0.593 nan 8.190 nan 0.000 0.431 81 I N 3.871 124.344 120.570 -0.162 0.000 2.355 81 I HA 0.386 4.554 4.170 -0.004 0.000 0.288 81 I C -0.030 176.030 176.117 -0.096 0.000 0.999 81 I CA -0.113 61.008 61.300 -0.298 0.000 1.163 81 I CB 1.534 39.151 38.000 -0.639 0.000 1.316 81 I HN 0.557 nan 8.210 nan 0.000 0.454 82 D N 3.665 124.033 120.400 -0.053 0.000 2.329 82 D HA 0.079 4.717 4.640 -0.004 0.000 0.246 82 D C 1.360 177.716 176.300 0.093 0.000 1.111 82 D CA -0.182 53.834 54.000 0.028 0.000 0.941 82 D CB 1.075 41.889 40.800 0.022 0.000 1.169 82 D HN 0.683 nan 8.370 nan 0.000 0.441 83 E N 0.439 120.695 120.200 0.094 0.000 2.273 83 E HA -0.258 4.090 4.350 -0.004 0.000 0.198 83 E C 1.249 177.908 176.600 0.098 0.000 1.002 83 E CA 1.320 57.783 56.400 0.106 0.000 0.828 83 E CB -0.268 29.489 29.700 0.096 0.000 0.747 83 E HN 0.333 nan 8.360 nan 0.000 0.491 84 S N -0.303 115.454 115.700 0.096 0.000 2.522 84 S HA -0.144 4.324 4.470 -0.004 0.000 0.227 84 S C 0.772 175.451 174.600 0.131 0.000 0.986 84 S CA -0.114 58.140 58.200 0.090 0.000 0.929 84 S CB -0.371 62.872 63.200 0.072 0.000 0.769 84 S HN 0.432 nan 8.310 nan 0.000 0.529 85 Y N 3.713 124.018 120.300 0.009 0.000 2.736 85 Y HA 0.415 4.962 4.550 -0.004 0.000 0.339 85 Y C 0.801 176.724 175.900 0.037 0.000 1.301 85 Y CA -1.056 57.050 58.100 0.009 0.000 1.676 85 Y CB -0.406 38.038 38.460 -0.026 0.000 1.725 85 Y HN 0.428 nan 8.280 nan 0.000 0.466 86 K N 0.780 121.119 120.400 -0.101 0.000 2.564 86 K HA 0.425 4.742 4.320 -0.004 0.000 0.201 86 K C 0.573 177.069 176.600 -0.174 0.000 1.086 86 K CA -0.288 55.932 56.287 -0.112 0.000 1.062 86 K CB 0.270 32.750 32.500 -0.033 0.000 0.849 86 K HN 0.446 nan 8.250 nan 0.000 0.529 87 G N 0.718 109.371 108.800 -0.244 0.000 2.572 87 G HA2 -0.028 3.930 3.960 -0.004 0.000 0.261 87 G HA3 -0.028 3.930 3.960 -0.004 0.000 0.261 87 G C -0.188 174.559 174.900 -0.255 0.000 1.197 87 G CA -0.299 44.678 45.100 -0.205 0.000 0.870 87 G HN 0.186 nan 8.290 nan 0.000 0.548 88 D N -0.766 119.527 120.400 -0.179 0.000 2.263 88 D HA -0.119 4.518 4.640 -0.004 0.000 0.208 88 D C 1.424 177.592 176.300 -0.219 0.000 0.971 88 D CA 0.975 54.869 54.000 -0.178 0.000 0.867 88 D CB 0.196 40.947 40.800 -0.082 0.000 0.929 88 D HN 0.353 nan 8.370 nan 0.000 0.492 89 N N -0.193 118.400 118.700 -0.178 0.000 2.351 89 N HA 0.051 4.789 4.740 -0.004 0.000 0.254 89 N C -1.268 174.175 175.510 -0.111 0.000 1.241 89 N CA -0.253 52.753 53.050 -0.074 0.000 0.883 89 N CB 0.466 39.015 38.487 0.104 0.000 1.202 89 N HN -0.156 nan 8.380 nan 0.000 0.512 90 D N 0.528 120.682 120.400 -0.409 0.000 2.631 90 D HA 0.120 4.758 4.640 -0.004 0.000 0.227 90 D C -0.402 175.717 176.300 -0.301 0.000 1.146 90 D CA -0.027 53.610 54.000 -0.605 0.000 1.009 90 D CB -0.404 39.569 40.800 -1.378 0.000 1.057 90 D HN 0.212 nan 8.370 nan 0.000 0.509 91 F N 0.116 120.180 119.950 0.189 0.000 2.380 91 F HA 0.321 4.846 4.527 -0.003 0.000 0.325 91 F C 0.748 176.809 175.800 0.435 0.000 1.136 91 F CA -0.583 57.539 58.000 0.204 0.000 1.171 91 F CB 0.749 39.742 39.000 -0.012 0.000 1.230 91 F HN 0.078 nan 8.300 nan 0.000 0.554 92 W N 2.017 123.356 121.300 0.064 0.000 2.449 92 W HA 0.549 5.206 4.660 -0.004 0.000 0.331 92 W C -1.158 175.196 176.519 -0.275 0.000 1.119 92 W CA -1.043 56.338 57.345 0.060 0.000 1.240 92 W CB 0.528 29.990 29.460 0.004 0.000 1.251 92 W HN 0.100 nan 8.180 nan 0.000 0.576 93 F N 1.999 122.140 119.950 0.318 0.000 2.588 93 F HA 0.393 4.918 4.527 -0.004 0.000 0.310 93 F C -0.887 175.057 175.800 0.240 0.000 1.082 93 F CA -1.415 56.724 58.000 0.232 0.000 0.929 93 F CB 1.486 40.577 39.000 0.152 0.000 1.254 93 F HN 0.051 nan 8.300 nan 0.000 0.455 94 F N 5.737 125.831 119.950 0.239 0.000 2.361 94 F HA 0.548 5.073 4.527 -0.003 0.000 0.364 94 F C -2.447 173.420 175.800 0.112 0.000 1.117 94 F CA -2.701 55.393 58.000 0.156 0.000 1.071 94 F CB 1.307 40.369 39.000 0.103 0.000 1.188 94 F HN 0.094 nan 8.300 nan 0.000 0.464 95 P HA 0.193 nan 4.420 nan 0.000 0.277 95 P C -1.218 175.905 177.300 -0.295 0.000 1.354 95 P CA 0.015 63.026 63.100 -0.148 0.000 0.891 95 P CB 0.889 32.694 31.700 0.176 0.000 1.058 96 A N 4.661 127.296 122.820 -0.309 0.000 2.260 96 A HA 0.434 4.751 4.320 -0.004 0.000 0.314 96 A C -1.237 176.406 177.584 0.098 0.000 1.257 96 A CA -0.648 51.352 52.037 -0.062 0.000 0.871 96 A CB 0.372 19.439 19.000 0.112 0.000 1.166 96 A HN 0.531 nan 8.150 nan 0.000 0.522 97 Y N 2.729 123.123 120.300 0.158 0.000 2.328 97 Y HA 0.540 5.089 4.550 -0.003 0.000 0.337 97 Y C 0.218 176.220 175.900 0.170 0.000 0.966 97 Y CA -0.619 57.614 58.100 0.222 0.000 1.136 97 Y CB 1.297 39.895 38.460 0.231 0.000 1.170 97 Y HN 0.821 nan 8.280 nan 0.000 0.470 98 A N 7.221 129.829 122.820 -0.354 0.000 2.276 98 A HA 0.372 4.690 4.320 -0.004 0.000 0.300 98 A C 0.034 177.512 177.584 -0.176 0.000 1.235 98 A CA -0.487 51.453 52.037 -0.163 0.000 0.867 98 A CB 0.116 19.038 19.000 -0.131 0.000 1.137 98 A HN 1.070 nan 8.150 nan 0.000 0.527 99 L N 1.811 123.087 121.223 0.089 0.000 2.509 99 L HA 0.150 4.488 4.340 -0.004 0.000 0.222 99 L C 1.168 178.099 176.870 0.101 0.000 1.123 99 L CA 0.470 55.413 54.840 0.172 0.000 0.856 99 L CB -0.333 41.924 42.059 0.329 0.000 0.985 99 L HN 0.888 nan 8.230 nan 0.000 0.456 100 R N -2.238 118.288 120.500 0.044 0.000 2.774 100 R HA 0.383 4.721 4.340 -0.004 0.000 0.272 100 R C -1.288 175.008 176.300 -0.008 0.000 1.000 100 R CA -1.007 55.102 56.100 0.015 0.000 0.906 100 R CB 0.841 31.144 30.300 0.004 0.000 1.227 100 R HN -0.285 nan 8.270 nan 0.000 0.468 101 D N 1.093 121.488 120.400 -0.008 0.000 2.583 101 D HA 0.120 4.757 4.640 -0.004 0.000 0.232 101 D C -0.499 175.801 176.300 -0.000 0.000 1.128 101 D CA 1.305 55.300 54.000 -0.008 0.000 0.859 101 D CB 1.008 41.806 40.800 -0.004 0.000 1.169 101 D HN 0.515 nan 8.370 nan 0.000 0.481 102 T N 1.500 116.060 114.554 0.010 0.000 2.853 102 T HA 0.426 4.774 4.350 -0.004 0.000 0.311 102 T C -1.569 173.163 174.700 0.053 0.000 1.307 102 T CA -0.692 61.434 62.100 0.042 0.000 1.019 102 T CB 1.029 69.941 68.868 0.074 0.000 1.264 102 T HN 0.277 nan 8.240 nan 0.000 0.497 103 E N 2.733 122.990 120.200 0.095 0.000 2.460 103 E HA 0.386 4.734 4.350 -0.004 0.000 0.249 103 E C -0.725 175.961 176.600 0.144 0.000 0.962 103 E CA -0.299 56.150 56.400 0.083 0.000 0.787 103 E CB 1.201 30.933 29.700 0.055 0.000 1.341 103 E HN 0.514 nan 8.360 nan 0.000 0.407 104 I N 3.267 123.875 120.570 0.064 0.000 2.395 104 I HA 0.188 4.355 4.170 -0.004 0.000 0.289 104 I C 0.272 176.387 176.117 -0.003 0.000 1.023 104 I CA -0.529 60.751 61.300 -0.032 0.000 1.350 104 I CB 0.545 38.380 38.000 -0.275 0.000 1.409 104 I HN 0.095 nan 8.210 nan 0.000 0.507 105 K N 5.848 126.273 120.400 0.042 0.000 2.110 105 K HA 0.272 4.589 4.320 -0.004 0.000 0.263 105 K C -0.269 176.325 176.600 -0.010 0.000 0.975 105 K CA -0.918 55.385 56.287 0.027 0.000 0.895 105 K CB 1.230 33.766 32.500 0.060 0.000 1.060 105 K HN 0.430 nan 8.250 nan 0.000 0.448 106 K N 0.428 120.820 120.400 -0.014 0.000 2.511 106 K HA -0.104 4.213 4.320 -0.004 0.000 0.277 106 K C 0.709 177.300 176.600 -0.016 0.000 1.025 106 K CA 1.578 57.851 56.287 -0.023 0.000 1.112 106 K CB -0.240 32.248 32.500 -0.020 0.000 0.859 106 K HN 0.799 nan 8.250 nan 0.000 0.485 107 G N 3.238 112.024 108.800 -0.024 0.000 2.176 107 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.253 107 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.253 107 G C -0.439 174.460 174.900 -0.001 0.000 0.979 107 G CA 0.210 45.302 45.100 -0.014 0.000 0.641 107 G HN 0.756 nan 8.290 nan 0.000 0.530 108 D N 1.064 121.462 120.400 -0.004 0.000 2.434 108 D HA 0.306 4.943 4.640 -0.004 0.000 0.252 108 D C 1.189 177.471 176.300 -0.030 0.000 1.185 108 D CA 0.078 54.092 54.000 0.025 0.000 0.886 108 D CB 0.410 41.221 40.800 0.019 0.000 1.148 108 D HN 0.391 nan 8.370 nan 0.000 0.483 109 R N 2.501 123.015 120.500 0.023 0.000 2.484 109 R HA 0.125 4.463 4.340 -0.004 0.000 0.293 109 R C 1.032 177.298 176.300 -0.057 0.000 1.023 109 R CA 0.192 56.294 56.100 0.004 0.000 1.037 109 R CB 0.842 31.172 30.300 0.049 0.000 0.951 109 R HN 0.561 nan 8.270 nan 0.000 0.418 110 I N 1.927 122.391 120.570 -0.175 0.000 4.624 110 I HA 0.099 4.267 4.170 -0.004 0.000 0.327 110 I C -0.252 175.584 176.117 -0.469 0.000 1.295 110 I CA 0.158 61.215 61.300 -0.405 0.000 1.267 110 I CB 0.696 38.337 38.000 -0.598 0.000 1.249 110 I HN 0.796 nan 8.210 nan 0.000 0.440 111 C N -0.279 118.886 119.300 -0.226 0.000 3.314 111 C HA 0.692 5.150 4.460 -0.004 0.000 0.344 111 C C -1.290 173.790 174.990 0.151 0.000 1.461 111 C CA -0.564 58.413 59.018 -0.067 0.000 1.249 111 C CB 1.204 28.918 27.740 -0.044 0.000 1.632 111 C HN 0.448 nan 8.230 nan 0.000 0.452 112 Q N 0.826 120.807 119.800 0.302 0.000 2.456 112 Q HA 0.845 5.182 4.340 -0.004 0.000 0.284 112 Q C -1.335 175.132 176.000 0.779 0.000 1.061 112 Q CA -0.506 55.576 55.803 0.466 0.000 0.799 112 Q CB 2.477 31.429 28.738 0.357 0.000 1.445 112 Q HN 1.420 nan 8.270 nan 0.000 0.411 113 F N -0.676 119.612 119.950 0.562 0.000 2.613 113 F HA 0.840 5.365 4.527 -0.005 0.000 0.314 113 F C -1.412 174.355 175.800 -0.054 0.000 1.075 113 F CA -0.948 57.289 58.000 0.395 0.000 0.945 113 F CB 1.897 41.140 39.000 0.406 0.000 1.310 113 F HN 0.902 nan 8.300 nan 0.000 0.467 114 R N 3.056 123.104 120.500 -0.753 0.000 2.855 114 R HA 0.815 5.152 4.340 -0.004 0.000 0.266 114 R C -1.436 174.597 176.300 -0.444 0.000 1.034 114 R CA -1.009 54.493 56.100 -0.996 0.000 0.944 114 R CB 2.055 31.401 30.300 -1.589 0.000 1.219 114 R HN 0.987 nan 8.270 nan 0.000 0.474 115 I N -1.304 119.065 120.570 -0.334 0.000 2.676 115 I HA 0.665 4.833 4.170 -0.004 0.000 0.309 115 I C -0.671 175.369 176.117 -0.129 0.000 0.990 115 I CA -1.251 59.977 61.300 -0.120 0.000 1.168 115 I CB 1.952 39.971 38.000 0.031 0.000 1.343 115 I HN 0.746 nan 8.210 nan 0.000 0.482 116 M N 3.762 123.321 119.600 -0.069 0.000 2.322 116 M HA 0.367 4.845 4.480 -0.004 0.000 0.286 116 M C -1.095 175.105 176.300 -0.167 0.000 1.111 116 M CA -0.602 54.638 55.300 -0.101 0.000 0.941 116 M CB 1.968 34.418 32.600 -0.250 0.000 1.671 116 M HN 0.703 nan 8.290 nan 0.000 0.470 117 K N 3.758 123.920 120.400 -0.397 0.000 2.489 117 K HA 0.110 4.428 4.320 -0.004 0.000 0.278 117 K C -0.582 175.811 176.600 -0.346 0.000 1.000 117 K CA 0.408 56.222 56.287 -0.788 0.000 1.012 117 K CB 0.616 32.742 32.500 -0.624 0.000 0.903 117 K HN 0.670 nan 8.250 nan 0.000 0.485 118 K N 3.041 123.264 120.400 -0.294 0.000 2.336 118 K HA -0.050 4.267 4.320 -0.004 0.000 0.262 118 K C 0.614 177.154 176.600 -0.101 0.000 0.992 118 K CA 0.021 56.232 56.287 -0.126 0.000 0.927 118 K CB 0.383 32.835 32.500 -0.080 0.000 0.956 118 K HN 0.582 nan 8.250 nan 0.000 0.495 119 M N 4.041 123.613 119.600 -0.047 0.000 2.235 119 M HA -0.004 4.473 4.480 -0.004 0.000 0.336 119 M C -1.880 174.396 176.300 -0.041 0.000 1.146 119 M CA -0.709 54.571 55.300 -0.033 0.000 1.018 119 M CB 0.364 32.956 32.600 -0.014 0.000 1.694 119 M HN 0.359 nan 8.290 nan 0.000 0.451 120 P HA 0.180 nan 4.420 nan 0.000 0.272 120 P C -1.190 176.097 177.300 -0.022 0.000 1.240 120 P CA -0.382 62.699 63.100 -0.031 0.000 0.791 120 P CB 0.169 31.853 31.700 -0.025 0.000 0.978 121 A N 1.209 124.018 122.820 -0.018 0.000 2.584 121 A HA 0.335 4.652 4.320 -0.004 0.000 0.239 121 A C 0.503 178.081 177.584 -0.011 0.000 1.043 121 A CA 0.206 52.235 52.037 -0.013 0.000 0.756 121 A CB -0.809 18.185 19.000 -0.010 0.000 0.963 121 A HN 0.478 nan 8.150 nan 0.000 0.511 122 V N -0.073 119.835 119.914 -0.009 0.000 3.007 122 V HA 0.784 4.902 4.120 -0.004 0.000 0.311 122 V C -0.576 175.514 176.094 -0.007 0.000 1.120 122 V CA -0.943 61.352 62.300 -0.008 0.000 0.980 122 V CB 2.206 34.024 31.823 -0.008 0.000 1.033 122 V HN 0.786 nan 8.190 nan 0.000 0.429 123 E N 2.353 122.549 120.200 -0.006 0.000 2.155 123 E HA 0.491 4.838 4.350 -0.004 0.000 0.264 123 E C -1.643 174.953 176.600 -0.007 0.000 0.886 123 E CA -0.685 55.712 56.400 -0.006 0.000 0.752 123 E CB 1.895 31.592 29.700 -0.005 0.000 1.133 123 E HN 0.692 nan 8.360 nan 0.000 0.414 124 L N 4.034 125.253 121.223 -0.008 0.000 2.278 124 L HA 0.199 4.537 4.340 -0.004 0.000 0.287 124 L C -0.388 176.477 176.870 -0.010 0.000 1.072 124 L CA -0.304 54.530 54.840 -0.009 0.000 0.819 124 L CB 1.131 43.184 42.059 -0.010 0.000 1.176 124 L HN 0.204 nan 8.230 nan 0.000 0.435 125 V N 3.618 123.527 119.914 -0.009 0.000 2.384 125 V HA 0.312 4.429 4.120 -0.004 0.000 0.287 125 V C 0.245 176.331 176.094 -0.014 0.000 1.020 125 V CA -0.977 61.317 62.300 -0.010 0.000 0.850 125 V CB 1.521 33.339 31.823 -0.008 0.000 0.987 125 V HN 0.673 nan 8.190 nan 0.000 0.436 126 E N 3.710 123.899 120.200 -0.018 0.000 2.324 126 E HA 0.415 4.762 4.350 -0.004 0.000 0.271 126 E C -0.590 175.992 176.600 -0.030 0.000 1.028 126 E CA -0.297 56.088 56.400 -0.025 0.000 0.890 126 E CB 1.387 31.070 29.700 -0.028 0.000 1.004 126 E HN 0.678 nan 8.360 nan 0.000 0.431 127 V N 1.377 121.268 119.914 -0.038 0.000 2.815 127 V HA 0.331 4.448 4.120 -0.004 0.000 0.314 127 V C 0.736 176.768 176.094 -0.103 0.000 1.064 127 V CA -0.597 61.675 62.300 -0.046 0.000 0.952 127 V CB 1.838 33.650 31.823 -0.018 0.000 1.020 127 V HN 0.812 nan 8.190 nan 0.000 0.439 128 E N 0.807 120.913 120.200 -0.157 0.000 2.106 128 E HA 0.011 4.359 4.350 -0.004 0.000 0.192 128 E C -0.055 176.146 176.600 -0.664 0.000 0.984 128 E CA 1.259 57.425 56.400 -0.389 0.000 0.806 128 E CB 0.022 29.473 29.700 -0.415 0.000 0.750 128 E HN 0.811 nan 8.360 nan 0.000 0.458 129 H N -1.246 117.822 119.070 -0.004 0.000 2.961 129 H HA 0.355 4.909 4.556 -0.004 0.000 0.371 129 H C -0.306 175.020 175.328 -0.004 0.000 1.190 129 H CA -0.646 55.399 56.048 -0.004 0.000 1.138 129 H CB 1.366 31.126 29.762 -0.004 0.000 1.816 129 H HN -0.084 nan 8.280 nan 0.000 0.551 130 L N 0.000 121.297 121.223 0.123 0.000 2.949 130 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 130 L CA 0.000 54.878 54.840 0.064 0.000 0.813 130 L CB 0.000 42.083 42.059 0.039 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502