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 3hjj_1_C DATA FIRST_RESID 2 DATA SEQUENCE KTEKDKXLAG EXYIADDEEL VADRVEAKRL TRLYNEAVET GDERRFTLLN DATA SEQUENCE QLLGSSADGK AQINPDFRCD YGYNIHVGKS FFANFNCVIL DVCEVRIGDH DATA SEQUENCE CXFAPGVHIY TATHPLHPVE RNSGKEYGKP VKIGNNVWVG GGAIINPGVS DATA SEQUENCE IGDNAVIASG AVVTKDVPNN VVVGGNPAKV IKTIE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.011 0.000 0.988 2 K CA 0.000 56.290 56.287 0.006 0.000 0.838 2 K CB 0.000 32.505 32.500 0.009 0.000 1.064 3 T N -0.679 113.878 114.554 0.005 0.000 2.860 3 T HA 0.123 4.472 4.350 -0.000 0.000 0.299 3 T C 1.146 175.859 174.700 0.021 0.000 1.045 3 T CA -0.342 61.764 62.100 0.010 0.000 1.071 3 T CB 0.769 69.635 68.868 -0.002 0.000 0.985 3 T HN 0.458 nan 8.240 nan 0.000 0.537 4 E N 0.784 121.010 120.200 0.044 0.000 2.118 4 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 4 E C 1.967 178.574 176.600 0.013 0.000 0.992 4 E CA 1.335 57.785 56.400 0.084 0.000 0.804 4 E CB -0.312 29.469 29.700 0.135 0.000 0.741 4 E HN 0.854 nan 8.360 nan 0.000 0.458 5 K N 0.783 121.162 120.400 -0.035 0.000 2.097 5 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 5 K C 1.538 178.063 176.600 -0.126 0.000 1.049 5 K CA 1.502 57.715 56.287 -0.124 0.000 0.933 5 K CB 0.079 32.524 32.500 -0.091 0.000 0.717 5 K HN -0.074 nan 8.250 nan 0.000 0.442 6 D N 1.075 121.435 120.400 -0.066 0.000 2.104 6 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 6 D C 0.527 176.802 176.300 -0.042 0.000 0.994 6 D CA 1.165 55.135 54.000 -0.050 0.000 0.830 6 D CB -0.008 40.777 40.800 -0.025 0.000 0.959 6 D HN 0.277 nan 8.370 nan 0.000 0.452 10 A N 0.288 123.098 122.820 -0.017 0.000 2.251 10 A HA 0.530 4.850 4.320 -0.000 0.000 0.209 10 A C 1.641 179.252 177.584 0.045 0.000 1.187 10 A CA 1.022 53.066 52.037 0.012 0.000 0.823 10 A CB -0.198 18.808 19.000 0.008 0.000 0.846 10 A HN 0.734 nan 8.150 nan 0.000 0.486 11 G N -0.572 108.273 108.800 0.076 0.000 2.132 11 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.234 11 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.234 11 G C -0.065 174.939 174.900 0.174 0.000 0.989 11 G CA 0.442 45.632 45.100 0.151 0.000 0.676 11 G HN 0.607 nan 8.290 nan 0.000 0.522 15 I N 3.265 123.915 120.570 0.134 0.000 2.363 15 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 15 I C 1.200 177.408 176.117 0.152 0.000 1.075 15 I CA 0.220 61.555 61.300 0.057 0.000 1.333 15 I CB 1.373 39.417 38.000 0.075 0.000 1.415 15 I HN 0.941 nan 8.210 nan 0.000 0.502 16 A N 4.542 127.375 122.820 0.022 0.000 1.969 16 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 16 A C 1.474 179.170 177.584 0.186 0.000 1.169 16 A CA 1.276 53.418 52.037 0.174 0.000 0.635 16 A CB -0.224 18.808 19.000 0.054 0.000 0.810 16 A HN 0.693 nan 8.150 nan 0.000 0.445 17 D N 0.272 120.738 120.400 0.110 0.000 2.336 17 D HA 0.111 4.751 4.640 -0.000 0.000 0.228 17 D C -0.147 176.210 176.300 0.096 0.000 1.120 17 D CA -0.075 53.980 54.000 0.092 0.000 0.839 17 D CB -0.414 40.420 40.800 0.056 0.000 0.932 17 D HN 0.537 nan 8.370 nan 0.000 0.509 18 D N 1.072 121.547 120.400 0.126 0.000 2.525 18 D HA -0.095 4.545 4.640 -0.000 0.000 0.235 18 D C 1.681 178.040 176.300 0.099 0.000 1.137 18 D CA 0.203 54.269 54.000 0.110 0.000 0.868 18 D CB 0.916 41.795 40.800 0.131 0.000 1.180 18 D HN 0.183 nan 8.370 nan 0.000 0.465 19 E N 2.634 122.878 120.200 0.073 0.000 2.086 19 E HA -0.384 3.965 4.350 -0.000 0.000 0.200 19 E C 1.536 178.181 176.600 0.075 0.000 1.012 19 E CA 1.477 57.915 56.400 0.064 0.000 0.812 19 E CB -0.240 29.488 29.700 0.048 0.000 0.743 19 E HN 0.766 nan 8.360 nan 0.000 0.453 20 E N 0.985 121.231 120.200 0.078 0.000 2.072 20 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 20 E C 2.328 179.011 176.600 0.138 0.000 0.985 20 E CA 0.997 57.448 56.400 0.085 0.000 0.801 20 E CB -0.035 29.700 29.700 0.059 0.000 0.750 20 E HN 0.366 nan 8.360 nan 0.000 0.452 21 L N 0.310 121.632 121.223 0.165 0.000 2.056 21 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 21 L C 2.558 179.579 176.870 0.251 0.000 1.078 21 L CA 0.578 55.585 54.840 0.279 0.000 0.749 21 L CB -0.377 41.852 42.059 0.283 0.000 0.901 21 L HN 0.106 nan 8.230 nan 0.000 0.433 22 V N 0.424 120.431 119.914 0.156 0.000 2.287 22 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 22 V C 2.812 178.950 176.094 0.075 0.000 1.053 22 V CA 1.955 64.311 62.300 0.094 0.000 1.027 22 V CB -0.911 30.954 31.823 0.070 0.000 0.646 22 V HN 0.492 nan 8.190 nan 0.000 0.447 23 A N -0.176 122.697 122.820 0.089 0.000 1.902 23 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 23 A C 1.983 179.626 177.584 0.098 0.000 1.181 23 A CA 2.065 54.149 52.037 0.078 0.000 0.623 23 A CB -0.657 18.387 19.000 0.074 0.000 0.818 23 A HN 0.543 nan 8.150 nan 0.000 0.443 24 D N -0.498 120.003 120.400 0.169 0.000 2.117 24 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 24 D C 2.225 178.571 176.300 0.076 0.000 0.987 24 D CA 1.166 55.310 54.000 0.240 0.000 0.829 24 D CB -0.316 40.796 40.800 0.520 0.000 0.961 24 D HN 0.454 nan 8.370 nan 0.000 0.460 25 R N 0.234 120.706 120.500 -0.047 0.000 2.073 25 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 25 R C 2.396 178.626 176.300 -0.116 0.000 1.120 25 R CA 0.490 56.448 56.100 -0.238 0.000 0.967 25 R CB -0.396 29.727 30.300 -0.296 0.000 0.862 25 R HN 0.090 nan 8.270 nan 0.000 0.436 26 V N 1.443 121.331 119.914 -0.044 0.000 2.332 26 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 26 V C 2.363 178.452 176.094 -0.009 0.000 1.055 26 V CA 1.834 64.121 62.300 -0.021 0.000 1.038 26 V CB -0.466 31.359 31.823 0.003 0.000 0.651 26 V HN 0.382 nan 8.190 nan 0.000 0.450 27 E N -0.050 120.158 120.200 0.013 0.000 2.072 27 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 27 E C 2.284 178.894 176.600 0.016 0.000 0.985 27 E CA 1.276 57.694 56.400 0.029 0.000 0.801 27 E CB -0.121 29.616 29.700 0.062 0.000 0.750 27 E HN 0.566 nan 8.360 nan 0.000 0.452 28 A N 1.420 124.233 122.820 -0.012 0.000 1.902 28 A HA -0.192 4.127 4.320 -0.000 0.000 0.217 28 A C 2.038 179.599 177.584 -0.039 0.000 1.181 28 A CA 1.517 53.531 52.037 -0.037 0.000 0.623 28 A CB -0.301 18.626 19.000 -0.122 0.000 0.818 28 A HN 0.114 nan 8.150 nan 0.000 0.443 29 K N -0.920 119.445 120.400 -0.057 0.000 2.057 29 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 29 K C 2.389 178.985 176.600 -0.006 0.000 1.049 29 K CA 1.480 57.741 56.287 -0.043 0.000 0.931 29 K CB -0.157 32.311 32.500 -0.054 0.000 0.714 29 K HN 0.437 nan 8.250 nan 0.000 0.440 30 R N 0.799 121.300 120.500 0.002 0.000 2.075 30 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 30 R C 2.292 178.613 176.300 0.035 0.000 1.126 30 R CA 1.055 57.165 56.100 0.017 0.000 0.963 30 R CB -0.186 30.124 30.300 0.017 0.000 0.858 30 R HN 0.084 nan 8.270 nan 0.000 0.435 31 L N 0.434 121.682 121.223 0.042 0.000 2.109 31 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 31 L C 1.846 178.779 176.870 0.106 0.000 1.086 31 L CA 1.950 56.830 54.840 0.066 0.000 0.760 31 L CB -0.649 41.446 42.059 0.060 0.000 0.910 31 L HN 0.107 nan 8.230 nan 0.000 0.437 32 T N -0.226 114.384 114.554 0.094 0.000 2.759 32 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 32 T C 1.980 176.776 174.700 0.161 0.000 1.042 32 T CA 1.695 63.886 62.100 0.153 0.000 1.140 32 T CB -0.259 68.654 68.868 0.075 0.000 0.864 32 T HN 0.380 nan 8.240 nan 0.000 0.455 33 R N 0.593 121.145 120.500 0.086 0.000 2.081 33 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 33 R C 2.339 178.672 176.300 0.054 0.000 1.131 33 R CA 1.190 57.326 56.100 0.059 0.000 0.960 33 R CB -0.417 29.902 30.300 0.031 0.000 0.856 33 R HN 0.363 nan 8.270 nan 0.000 0.436 34 L N -0.355 120.907 121.223 0.065 0.000 2.046 34 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 34 L C 2.451 179.349 176.870 0.046 0.000 1.077 34 L CA 1.507 56.376 54.840 0.048 0.000 0.747 34 L CB -0.687 41.406 42.059 0.057 0.000 0.896 34 L HN 0.287 nan 8.230 nan 0.000 0.432 35 Y N 1.252 121.557 120.300 0.009 0.000 2.097 35 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 35 Y C 2.578 178.474 175.900 -0.006 0.000 1.152 35 Y CA 1.841 59.939 58.100 -0.004 0.000 1.136 35 Y CB -0.166 38.306 38.460 0.020 0.000 0.975 35 Y HN 0.200 nan 8.280 nan 0.000 0.498 36 N N 0.584 119.227 118.700 -0.094 0.000 2.104 36 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 36 N C 1.858 177.259 175.510 -0.182 0.000 1.024 36 N CA 1.520 54.483 53.050 -0.145 0.000 0.853 36 N CB -0.526 37.990 38.487 0.048 0.000 1.008 36 N HN 0.517 nan 8.380 nan 0.000 0.424 37 E N 1.018 121.149 120.200 -0.114 0.000 2.058 37 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 37 E C 1.736 178.249 176.600 -0.145 0.000 0.997 37 E CA 1.019 57.362 56.400 -0.095 0.000 0.801 37 E CB -0.059 29.611 29.700 -0.051 0.000 0.746 37 E HN 0.294 nan 8.360 nan 0.000 0.450 38 A N 0.769 123.467 122.820 -0.204 0.000 1.877 38 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 38 A C 2.460 179.864 177.584 -0.299 0.000 1.186 38 A CA 1.709 53.611 52.037 -0.225 0.000 0.620 38 A CB -0.892 17.977 19.000 -0.218 0.000 0.822 38 A HN 0.243 nan 8.150 nan 0.000 0.443 39 V N 0.122 119.746 119.914 -0.483 0.000 2.453 39 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 39 V C 2.195 178.167 176.094 -0.204 0.000 1.048 39 V CA 2.478 64.534 62.300 -0.407 0.000 1.049 39 V CB -0.583 30.909 31.823 -0.551 0.000 0.672 39 V HN 0.674 nan 8.190 nan 0.000 0.457 40 E N 0.198 120.304 120.200 -0.157 0.000 2.110 40 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 40 E C 2.053 178.621 176.600 -0.053 0.000 0.988 40 E CA 1.911 58.273 56.400 -0.063 0.000 0.804 40 E CB -0.235 29.439 29.700 -0.043 0.000 0.745 40 E HN 0.844 nan 8.360 nan 0.000 0.458 41 T N -3.068 111.441 114.554 -0.075 0.000 3.107 41 T HA 0.237 4.586 4.350 -0.000 0.000 0.249 41 T C 1.326 175.994 174.700 -0.053 0.000 1.096 41 T CA 0.372 62.441 62.100 -0.052 0.000 1.012 41 T CB 0.561 69.400 68.868 -0.048 0.000 0.977 41 T HN 0.234 nan 8.240 nan 0.000 0.527 42 G N 1.708 110.461 108.800 -0.078 0.000 2.225 42 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.264 42 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.264 42 G C -0.401 174.461 174.900 -0.063 0.000 1.060 42 G CA 0.105 45.163 45.100 -0.069 0.000 0.833 42 G HN 0.720 nan 8.290 nan 0.000 0.498 43 D N -0.413 119.935 120.400 -0.088 0.000 2.256 43 D HA 0.315 4.955 4.640 -0.000 0.000 0.250 43 D C 1.319 177.581 176.300 -0.062 0.000 1.093 43 D CA -0.372 53.592 54.000 -0.059 0.000 0.882 43 D CB 1.040 41.806 40.800 -0.056 0.000 1.185 43 D HN 0.171 nan 8.370 nan 0.000 0.437 44 E N 2.872 123.075 120.200 0.005 0.000 2.265 44 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 44 E C 1.289 177.940 176.600 0.086 0.000 0.996 44 E CA 1.169 57.616 56.400 0.078 0.000 0.832 44 E CB 0.120 29.890 29.700 0.117 0.000 0.756 44 E HN 0.260 nan 8.360 nan 0.000 0.491 45 R N 0.333 120.852 120.500 0.033 0.000 2.357 45 R HA -0.003 4.337 4.340 -0.000 0.000 0.202 45 R C 1.956 178.265 176.300 0.016 0.000 1.047 45 R CA 0.981 57.110 56.100 0.047 0.000 1.034 45 R CB -0.532 29.788 30.300 0.032 0.000 0.875 45 R HN 0.395 nan 8.270 nan 0.000 0.473 46 R N -0.880 119.553 120.500 -0.112 0.000 2.105 46 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 46 R C 1.085 177.373 176.300 -0.020 0.000 1.135 46 R CA 1.640 57.642 56.100 -0.164 0.000 0.967 46 R CB -0.763 29.267 30.300 -0.450 0.000 0.861 46 R HN 0.131 nan 8.270 nan 0.000 0.442 47 F N 1.727 121.753 119.950 0.128 0.000 2.146 47 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 47 F C 2.992 178.828 175.800 0.061 0.000 1.096 47 F CA 1.702 59.755 58.000 0.090 0.000 1.275 47 F CB -1.018 38.011 39.000 0.047 0.000 1.008 47 F HN 0.122 nan 8.300 nan 0.000 0.480 48 T N 0.079 114.772 114.554 0.231 0.000 2.821 48 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 48 T C 2.062 176.826 174.700 0.107 0.000 1.046 48 T CA 1.276 63.460 62.100 0.140 0.000 1.139 48 T CB -0.396 68.536 68.868 0.106 0.000 0.871 48 T HN 0.206 nan 8.240 nan 0.000 0.454 49 L N 0.192 121.489 121.223 0.124 0.000 2.056 49 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 49 L C 2.586 179.497 176.870 0.068 0.000 1.078 49 L CA 0.884 55.799 54.840 0.125 0.000 0.749 49 L CB -0.648 41.528 42.059 0.193 0.000 0.901 49 L HN 0.285 nan 8.230 nan 0.000 0.433 50 L N 0.350 121.591 121.223 0.030 0.000 2.046 50 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 50 L C 2.185 178.988 176.870 -0.112 0.000 1.077 50 L CA 1.753 56.450 54.840 -0.238 0.000 0.747 50 L CB -0.796 41.061 42.059 -0.337 0.000 0.896 50 L HN 0.267 nan 8.230 nan 0.000 0.432 51 N N -0.685 118.011 118.700 -0.007 0.000 2.453 51 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 51 N C 1.574 177.086 175.510 0.003 0.000 1.041 51 N CA 0.667 53.718 53.050 0.001 0.000 0.900 51 N CB -0.129 38.380 38.487 0.037 0.000 0.961 51 N HN 0.507 nan 8.380 nan 0.000 0.443 52 Q N -0.106 119.702 119.800 0.013 0.000 2.398 52 Q HA 0.084 4.424 4.340 -0.000 0.000 0.204 52 Q C 1.787 177.800 176.000 0.022 0.000 0.932 52 Q CA 0.181 55.999 55.803 0.024 0.000 0.916 52 Q CB 0.114 28.875 28.738 0.038 0.000 1.024 52 Q HN 0.296 nan 8.270 nan 0.000 0.504 53 L N -0.280 120.935 121.223 -0.013 0.000 2.189 53 L HA 0.149 4.489 4.340 -0.000 0.000 0.199 53 L C 0.778 177.634 176.870 -0.024 0.000 1.074 53 L CA 0.944 55.776 54.840 -0.013 0.000 0.783 53 L CB -0.260 41.764 42.059 -0.057 0.000 0.955 53 L HN -0.002 nan 8.230 nan 0.000 0.460 54 L N -0.352 120.821 121.223 -0.082 0.000 2.473 54 L HA 0.195 4.535 4.340 -0.000 0.000 0.268 54 L C 1.826 178.637 176.870 -0.099 0.000 1.215 54 L CA 0.296 55.064 54.840 -0.120 0.000 0.823 54 L CB 0.105 42.054 42.059 -0.184 0.000 1.099 54 L HN 0.275 nan 8.230 nan 0.000 0.483 55 G N 0.480 109.154 108.800 -0.211 0.000 2.404 55 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.215 55 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.215 55 G C 0.355 175.223 174.900 -0.054 0.000 1.174 55 G CA 0.909 45.885 45.100 -0.206 0.000 0.780 55 G HN 0.676 nan 8.290 nan 0.000 0.537 56 S N -1.917 113.739 115.700 -0.072 0.000 2.578 56 S HA 0.567 5.037 4.470 -0.000 0.000 0.272 56 S C -0.948 173.635 174.600 -0.028 0.000 1.145 56 S CA 0.069 58.287 58.200 0.031 0.000 0.835 56 S CB 1.633 64.934 63.200 0.168 0.000 1.104 56 S HN 1.079 nan 8.310 nan 0.000 0.458 57 S N 0.400 116.083 115.700 -0.028 0.000 2.540 57 S HA 0.798 5.268 4.470 -0.000 0.000 0.275 57 S C 0.827 175.410 174.600 -0.028 0.000 1.123 57 S CA -0.440 57.730 58.200 -0.050 0.000 0.907 57 S CB 1.344 64.504 63.200 -0.066 0.000 1.081 57 S HN 1.921 nan 8.310 nan 0.000 0.476 58 A N 1.527 124.328 122.820 -0.032 0.000 2.015 58 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 58 A C 1.305 178.868 177.584 -0.034 0.000 1.163 58 A CA 1.788 53.809 52.037 -0.027 0.000 0.646 58 A CB -0.704 18.279 19.000 -0.030 0.000 0.806 58 A HN 0.990 nan 8.150 nan 0.000 0.448 59 D N -4.028 116.346 120.400 -0.043 0.000 2.527 59 D HA 0.279 4.919 4.640 -0.000 0.000 0.224 59 D C 1.007 177.265 176.300 -0.069 0.000 1.217 59 D CA 0.624 54.590 54.000 -0.057 0.000 0.819 59 D CB -0.799 39.958 40.800 -0.071 0.000 1.061 59 D HN 0.642 nan 8.370 nan 0.000 0.515 60 G N 0.836 109.607 108.800 -0.048 0.000 2.187 60 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.261 60 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.261 60 G C 0.692 175.551 174.900 -0.069 0.000 1.000 60 G CA 0.699 45.776 45.100 -0.038 0.000 0.718 60 G HN 0.367 nan 8.290 nan 0.000 0.519 61 K N -0.010 120.335 120.400 -0.091 0.000 2.792 61 K HA 0.649 4.968 4.320 -0.000 0.000 0.207 61 K C 0.900 177.546 176.600 0.077 0.000 1.103 61 K CA 0.374 56.548 56.287 -0.189 0.000 1.048 61 K CB 0.453 32.746 32.500 -0.344 0.000 0.777 61 K HN 0.720 nan 8.250 nan 0.000 0.468 62 A N 0.796 123.700 122.820 0.140 0.000 2.565 62 A HA 0.051 4.371 4.320 -0.000 0.000 0.237 62 A C -0.133 177.588 177.584 0.230 0.000 1.053 62 A CA 0.391 52.532 52.037 0.174 0.000 0.755 62 A CB 0.106 19.175 19.000 0.114 0.000 0.980 62 A HN 0.319 nan 8.150 nan 0.000 0.506 63 Q N 1.609 121.488 119.800 0.132 0.000 2.431 63 Q HA 0.602 4.942 4.340 -0.000 0.000 0.249 63 Q C -1.146 174.723 176.000 -0.218 0.000 1.025 63 Q CA 0.253 56.099 55.803 0.070 0.000 0.835 63 Q CB 0.558 29.399 28.738 0.171 0.000 1.207 63 Q HN 0.637 nan 8.270 nan 0.000 0.490 64 I N 3.185 123.661 120.570 -0.156 0.000 2.410 64 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 64 I C -0.233 175.811 176.117 -0.122 0.000 1.009 64 I CA -1.038 60.115 61.300 -0.245 0.000 1.111 64 I CB 1.547 39.357 38.000 -0.316 0.000 1.262 64 I HN 0.492 nan 8.210 nan 0.000 0.443 65 N N 7.772 126.314 118.700 -0.263 0.000 2.399 65 N HA 0.324 5.064 4.740 -0.000 0.000 0.250 65 N C -2.332 173.212 175.510 0.057 0.000 1.272 65 N CA -1.249 51.684 53.050 -0.195 0.000 0.928 65 N CB 0.585 38.741 38.487 -0.551 0.000 1.158 65 N HN 0.300 nan 8.380 nan 0.000 0.463 66 P HA 0.169 nan 4.420 nan 0.000 0.276 66 P C -1.015 176.462 177.300 0.296 0.000 1.252 66 P CA -0.286 62.936 63.100 0.203 0.000 0.802 66 P CB 0.733 32.513 31.700 0.134 0.000 1.035 67 D N 0.963 121.494 120.400 0.218 0.000 2.313 67 D HA 0.245 4.885 4.640 -0.000 0.000 0.239 67 D C -0.294 176.144 176.300 0.231 0.000 1.142 67 D CA -0.127 53.982 54.000 0.182 0.000 0.847 67 D CB -0.096 40.768 40.800 0.106 0.000 1.082 67 D HN 0.238 nan 8.370 nan 0.000 0.480 68 F N 3.310 123.340 119.950 0.132 0.000 2.418 68 F HA 0.324 4.851 4.527 -0.000 0.000 0.341 68 F C 0.313 176.151 175.800 0.063 0.000 1.120 68 F CA -0.173 57.892 58.000 0.107 0.000 1.232 68 F CB 0.567 39.648 39.000 0.134 0.000 1.175 68 F HN 0.045 nan 8.300 nan 0.000 0.569 69 R N 4.962 124.961 120.500 -0.835 0.000 2.621 69 R HA 0.560 4.900 4.340 -0.000 0.000 0.284 69 R C -1.462 174.287 176.300 -0.919 0.000 0.998 69 R CA -0.663 55.044 56.100 -0.656 0.000 0.895 69 R CB 1.222 31.324 30.300 -0.330 0.000 1.195 69 R HN 0.932 nan 8.270 nan 0.000 0.450 70 C N -1.324 117.620 119.300 -0.594 0.000 3.241 70 C HA 0.500 4.960 4.460 -0.000 0.000 0.312 70 C C 0.735 175.550 174.990 -0.291 0.000 1.350 70 C CA -0.803 57.970 59.018 -0.408 0.000 1.415 70 C CB 1.857 29.413 27.740 -0.307 0.000 1.770 70 C HN 0.743 nan 8.230 nan 0.000 0.466 71 D N -0.580 119.663 120.400 -0.262 0.000 2.144 71 D HA 0.074 4.714 4.640 -0.000 0.000 0.207 71 D C 1.144 177.028 176.300 -0.693 0.000 0.970 71 D CA 1.887 55.632 54.000 -0.425 0.000 0.853 71 D CB 0.005 40.616 40.800 -0.315 0.000 1.007 71 D HN 0.809 nan 8.370 nan 0.000 0.469 72 Y N -1.450 118.677 120.300 -0.288 0.000 2.585 72 Y HA 0.275 4.825 4.550 -0.000 0.000 0.272 72 Y C 1.935 177.553 175.900 -0.469 0.000 1.119 72 Y CA 0.412 58.211 58.100 -0.503 0.000 1.255 72 Y CB 0.813 38.708 38.460 -0.941 0.000 1.284 72 Y HN 0.081 nan 8.280 nan 0.000 0.499 73 G N 0.785 109.470 108.800 -0.193 0.000 2.990 73 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.225 73 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.225 73 G C 1.058 175.886 174.900 -0.120 0.000 1.304 73 G CA 0.853 45.893 45.100 -0.100 0.000 0.816 73 G HN 0.491 nan 8.290 nan 0.000 0.528 74 Y N 1.250 121.553 120.300 0.005 0.000 2.574 74 Y HA 0.322 4.872 4.550 -0.000 0.000 0.294 74 Y C 1.901 177.711 175.900 -0.150 0.000 1.142 74 Y CA 0.890 58.950 58.100 -0.066 0.000 1.314 74 Y CB -0.537 37.916 38.460 -0.012 0.000 0.991 74 Y HN 0.274 nan 8.280 nan 0.000 0.555 75 N N 0.794 119.447 118.700 -0.078 0.000 2.336 75 N HA 0.152 4.892 4.740 -0.000 0.000 0.189 75 N C -0.358 175.045 175.510 -0.179 0.000 1.113 75 N CA 0.227 53.263 53.050 -0.023 0.000 0.858 75 N CB 0.243 38.728 38.487 -0.003 0.000 0.970 75 N HN 0.378 nan 8.380 nan 0.000 0.471 76 I N 1.425 121.796 120.570 -0.332 0.000 2.331 76 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 76 I C -0.208 175.564 176.117 -0.576 0.000 0.998 76 I CA -0.342 60.776 61.300 -0.302 0.000 1.267 76 I CB 0.737 38.642 38.000 -0.158 0.000 1.386 76 I HN -0.058 nan 8.210 nan 0.000 0.476 77 H N 5.938 124.949 119.070 -0.098 0.000 2.744 77 H HA 0.512 5.068 4.556 -0.000 0.000 0.339 77 H C -0.835 174.383 175.328 -0.184 0.000 1.004 77 H CA -0.638 55.343 56.048 -0.112 0.000 1.257 77 H CB 2.217 31.944 29.762 -0.059 0.000 1.552 77 H HN 0.406 nan 8.280 nan 0.000 0.522 78 V N 0.640 120.465 119.914 -0.149 0.000 2.864 78 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 78 V C 0.532 176.560 176.094 -0.111 0.000 1.073 78 V CA -0.642 61.504 62.300 -0.257 0.000 0.956 78 V CB 1.698 33.133 31.823 -0.647 0.000 1.023 78 V HN 0.791 nan 8.190 nan 0.000 0.435 79 G N 2.793 111.555 108.800 -0.063 0.000 2.485 79 G HA2 0.366 4.326 3.960 -0.000 0.000 0.260 79 G HA3 0.366 4.326 3.960 -0.000 0.000 0.260 79 G C -0.074 174.803 174.900 -0.037 0.000 1.459 79 G CA -0.664 44.420 45.100 -0.027 0.000 1.060 79 G HN 1.110 nan 8.290 nan 0.000 0.546 80 K N -1.336 119.019 120.400 -0.075 0.000 2.126 80 K HA 0.476 4.796 4.320 -0.000 0.000 0.257 80 K C 0.051 176.523 176.600 -0.214 0.000 1.007 80 K CA 0.226 56.434 56.287 -0.131 0.000 0.928 80 K CB 0.914 33.322 32.500 -0.154 0.000 1.013 80 K HN 0.329 nan 8.250 nan 0.000 0.473 81 S N -0.068 115.532 115.700 -0.168 0.000 3.682 81 S HA -0.206 4.264 4.470 -0.000 0.000 0.354 81 S C -0.415 174.161 174.600 -0.040 0.000 1.034 81 S CA 0.479 58.586 58.200 -0.156 0.000 1.084 81 S CB -1.698 61.277 63.200 -0.374 0.000 0.903 81 S HN 0.571 nan 8.310 nan 0.000 0.470 82 F N 1.727 121.609 119.950 -0.113 0.000 2.484 82 F HA 0.567 5.094 4.527 -0.000 0.000 0.360 82 F C -0.128 175.655 175.800 -0.027 0.000 1.101 82 F CA -0.551 57.384 58.000 -0.109 0.000 1.251 82 F CB 0.395 39.289 39.000 -0.176 0.000 1.132 82 F HN 0.196 nan 8.300 nan 0.000 0.570 83 F N 5.482 124.762 119.950 -1.117 0.000 2.547 83 F HA 0.728 5.255 4.527 -0.000 0.000 0.316 83 F C -1.371 173.781 175.800 -1.079 0.000 1.121 83 F CA -0.673 56.836 58.000 -0.818 0.000 0.911 83 F CB 1.278 40.035 39.000 -0.405 0.000 1.179 83 F HN 0.641 nan 8.300 nan 0.000 0.443 84 A N 5.496 127.488 122.820 -1.380 0.000 2.359 84 A HA 0.498 4.818 4.320 -0.000 0.000 0.303 84 A C -1.050 175.968 177.584 -0.942 0.000 1.066 84 A CA -0.804 50.732 52.037 -0.837 0.000 0.730 84 A CB 1.053 19.846 19.000 -0.345 0.000 1.211 84 A HN 0.767 nan 8.150 nan 0.000 0.439 85 N N 0.714 119.094 118.700 -0.532 0.000 2.374 85 N HA 0.436 5.176 4.740 -0.000 0.000 0.284 85 N C -0.212 175.183 175.510 -0.191 0.000 1.280 85 N CA -0.526 52.274 53.050 -0.416 0.000 0.963 85 N CB -0.023 38.458 38.487 -0.010 0.000 1.141 85 N HN 0.489 nan 8.380 nan 0.000 0.565 86 F N 1.079 121.055 119.950 0.045 0.000 2.642 86 F HA -0.076 4.451 4.527 -0.000 0.000 0.371 86 F C 1.453 177.319 175.800 0.110 0.000 1.120 86 F CA 0.590 58.632 58.000 0.069 0.000 1.331 86 F CB -0.382 38.659 39.000 0.068 0.000 1.044 86 F HN 0.542 nan 8.300 nan 0.000 0.594 87 N N -0.137 118.760 118.700 0.328 0.000 2.758 87 N HA -0.204 4.535 4.740 -0.000 0.000 0.248 87 N C -1.096 174.563 175.510 0.249 0.000 1.076 87 N CA -0.234 52.967 53.050 0.251 0.000 0.696 87 N CB -1.380 37.239 38.487 0.219 0.000 0.979 87 N HN 0.341 nan 8.380 nan 0.000 0.550 88 C N 0.711 120.183 119.300 0.287 0.000 2.536 88 C HA 0.553 5.012 4.460 -0.000 0.000 0.396 88 C C 1.024 176.083 174.990 0.114 0.000 1.279 88 C CA -0.500 58.699 59.018 0.302 0.000 2.148 88 C CB 0.815 28.825 27.740 0.450 0.000 2.584 88 C HN 0.168 nan 8.230 nan 0.000 0.579 89 V N 4.692 124.562 119.914 -0.073 0.000 2.531 89 V HA 0.509 4.629 4.120 -0.000 0.000 0.301 89 V C -0.322 175.649 176.094 -0.206 0.000 1.034 89 V CA -0.219 61.875 62.300 -0.343 0.000 0.865 89 V CB 1.536 32.923 31.823 -0.726 0.000 0.995 89 V HN 0.695 nan 8.190 nan 0.000 0.424 90 I N 5.655 126.111 120.570 -0.190 0.000 2.439 90 I HA 0.384 4.554 4.170 -0.000 0.000 0.283 90 I C -0.566 175.521 176.117 -0.049 0.000 1.023 90 I CA -0.410 60.871 61.300 -0.032 0.000 1.100 90 I CB 1.761 39.832 38.000 0.118 0.000 1.238 90 I HN 0.357 nan 8.210 nan 0.000 0.445 91 L N 6.468 127.716 121.223 0.041 0.000 2.334 91 L HA 0.189 4.529 4.340 -0.000 0.000 0.286 91 L C 0.100 177.012 176.870 0.070 0.000 1.108 91 L CA -0.292 54.580 54.840 0.053 0.000 0.875 91 L CB 0.068 42.199 42.059 0.119 0.000 1.246 91 L HN 0.633 nan 8.230 nan 0.000 0.439 92 D N 3.250 123.683 120.400 0.055 0.000 3.139 92 D HA -0.002 4.638 4.640 -0.000 0.000 0.268 92 D C 1.246 177.603 176.300 0.094 0.000 1.322 92 D CA -0.355 53.680 54.000 0.059 0.000 0.940 92 D CB 0.611 41.419 40.800 0.012 0.000 1.050 92 D HN 0.327 nan 8.370 nan 0.000 0.503 93 V N -1.573 118.409 119.914 0.113 0.000 2.427 93 V HA -0.027 4.093 4.120 -0.000 0.000 0.248 93 V C 0.848 176.889 176.094 -0.089 0.000 1.051 93 V CA 0.664 62.983 62.300 0.032 0.000 1.048 93 V CB -0.733 31.156 31.823 0.110 0.000 0.666 93 V HN 0.401 nan 8.190 nan 0.000 0.456 94 C N 0.007 119.300 119.300 -0.012 0.000 2.531 94 C HA 0.485 4.945 4.460 -0.000 0.000 0.369 94 C C 0.494 175.503 174.990 0.032 0.000 1.258 94 C CA -0.778 58.238 59.018 -0.002 0.000 1.876 94 C CB 1.315 29.070 27.740 0.025 0.000 2.256 94 C HN 0.679 nan 8.230 nan 0.000 0.510 95 E N 0.480 120.713 120.200 0.056 0.000 2.502 95 E HA 0.178 4.528 4.350 -0.000 0.000 0.261 95 E C -1.284 175.374 176.600 0.097 0.000 0.974 95 E CA 0.314 56.777 56.400 0.105 0.000 0.936 95 E CB 0.473 30.231 29.700 0.096 0.000 0.926 95 E HN 0.450 nan 8.360 nan 0.000 0.459 96 V N 6.732 126.716 119.914 0.116 0.000 2.349 96 V HA 0.280 4.400 4.120 -0.000 0.000 0.284 96 V C 0.076 176.239 176.094 0.114 0.000 1.014 96 V CA -0.572 61.785 62.300 0.095 0.000 0.826 96 V CB 1.180 33.045 31.823 0.070 0.000 1.009 96 V HN 0.593 nan 8.190 nan 0.000 0.431 97 R N 5.534 126.094 120.500 0.101 0.000 2.295 97 R HA 0.675 5.015 4.340 -0.000 0.000 0.324 97 R C -1.385 174.951 176.300 0.061 0.000 0.968 97 R CA -0.459 55.692 56.100 0.085 0.000 0.837 97 R CB 1.172 31.504 30.300 0.052 0.000 1.133 97 R HN 0.664 nan 8.270 nan 0.000 0.450 98 I N 3.432 124.014 120.570 0.020 0.000 2.465 98 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 98 I C 1.024 177.155 176.117 0.024 0.000 1.014 98 I CA -0.824 60.491 61.300 0.025 0.000 1.093 98 I CB 2.114 40.060 38.000 -0.090 0.000 1.267 98 I HN 0.699 nan 8.210 nan 0.000 0.431 99 G N 4.180 113.027 108.800 0.078 0.000 2.485 99 G HA2 0.156 4.116 3.960 -0.000 0.000 0.260 99 G HA3 0.156 4.116 3.960 -0.000 0.000 0.260 99 G C -0.420 174.529 174.900 0.082 0.000 1.459 99 G CA -0.369 44.775 45.100 0.074 0.000 1.060 99 G HN 0.537 nan 8.290 nan 0.000 0.546 100 D N -0.399 120.054 120.400 0.088 0.000 2.264 100 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 100 D C 0.222 176.612 176.300 0.150 0.000 1.070 100 D CA -0.045 53.992 54.000 0.062 0.000 0.912 100 D CB 0.452 41.308 40.800 0.093 0.000 1.193 100 D HN 0.488 nan 8.370 nan 0.000 0.427 101 H N -1.281 117.839 119.070 0.083 0.000 2.791 101 H HA -0.173 4.383 4.556 -0.000 0.000 0.302 101 H C -0.014 175.366 175.328 0.086 0.000 1.198 101 H CA 0.167 56.251 56.048 0.060 0.000 1.145 101 H CB -1.661 28.120 29.762 0.031 0.000 1.385 101 H HN 0.299 nan 8.280 nan 0.000 0.409 105 A N 3.539 126.617 122.820 0.430 0.000 2.292 105 A HA 0.763 5.083 4.320 -0.000 0.000 0.265 105 A C -2.495 175.239 177.584 0.249 0.000 1.133 105 A CA -1.296 50.946 52.037 0.341 0.000 0.807 105 A CB -0.304 18.885 19.000 0.316 0.000 1.102 105 A HN 0.359 nan 8.150 nan 0.000 0.502 106 P HA 0.292 nan 4.420 nan 0.000 0.269 106 P C 0.741 178.149 177.300 0.180 0.000 1.209 106 P CA 1.757 64.995 63.100 0.229 0.000 0.776 106 P CB 0.545 32.413 31.700 0.279 0.000 0.876 107 G N 0.881 109.801 108.800 0.200 0.000 2.155 107 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.257 107 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.257 107 G C 0.120 175.111 174.900 0.151 0.000 0.983 107 G CA -0.189 45.013 45.100 0.169 0.000 0.676 107 G HN 0.516 nan 8.290 nan 0.000 0.528 108 V N 1.495 121.498 119.914 0.148 0.000 2.585 108 V HA 0.245 4.365 4.120 -0.000 0.000 0.296 108 V C 0.780 176.964 176.094 0.151 0.000 1.035 108 V CA 0.104 62.419 62.300 0.024 0.000 1.084 108 V CB 0.670 32.386 31.823 -0.178 0.000 0.953 108 V HN 0.417 nan 8.190 nan 0.000 0.483 109 H N 5.098 124.030 119.070 -0.230 0.000 2.466 109 H HA 0.540 5.096 4.556 -0.000 0.000 0.338 109 H C -0.647 174.360 175.328 -0.534 0.000 1.091 109 H CA -0.783 55.058 56.048 -0.346 0.000 1.207 109 H CB 1.930 31.429 29.762 -0.438 0.000 1.466 109 H HN 0.471 nan 8.280 nan 0.000 0.493 110 I N 4.354 124.736 120.570 -0.314 0.000 2.389 110 I HA 0.156 4.326 4.170 -0.000 0.000 0.288 110 I C -1.101 174.912 176.117 -0.173 0.000 0.999 110 I CA -0.754 60.395 61.300 -0.252 0.000 1.129 110 I CB 0.885 38.872 38.000 -0.023 0.000 1.288 110 I HN 0.422 nan 8.210 nan 0.000 0.444 111 Y N 3.439 123.754 120.300 0.024 0.000 2.352 111 Y HA 0.321 4.871 4.550 -0.000 0.000 0.339 111 Y C 1.235 177.135 175.900 0.000 0.000 0.992 111 Y CA -1.445 56.658 58.100 0.006 0.000 1.100 111 Y CB 1.721 40.186 38.460 0.008 0.000 1.192 111 Y HN 0.603 nan 8.280 nan 0.000 0.458 112 T N -1.782 112.864 114.554 0.152 0.000 2.990 112 T HA 0.499 4.849 4.350 -0.000 0.000 0.250 112 T C 0.769 175.476 174.700 0.011 0.000 1.041 112 T CA 0.198 62.343 62.100 0.074 0.000 1.010 112 T CB 0.009 68.913 68.868 0.061 0.000 1.003 112 T HN 0.581 nan 8.240 nan 0.000 0.499 113 A N 1.131 123.955 122.820 0.006 0.000 2.401 113 A HA 0.668 4.988 4.320 -0.000 0.000 0.259 113 A C 0.301 177.739 177.584 -0.244 0.000 1.103 113 A CA -0.189 51.785 52.037 -0.104 0.000 0.789 113 A CB 0.504 19.467 19.000 -0.063 0.000 1.035 113 A HN 0.386 nan 8.150 nan 0.000 0.491 114 T N 0.689 114.950 114.554 -0.489 0.000 2.671 114 T HA 0.624 4.974 4.350 -0.000 0.000 0.300 114 T C -1.399 172.800 174.700 -0.834 0.000 1.238 114 T CA -0.582 61.190 62.100 -0.547 0.000 1.020 114 T CB 1.018 69.599 68.868 -0.478 0.000 1.503 114 T HN 0.761 nan 8.240 nan 0.000 0.497 115 H N -0.096 118.821 119.070 -0.256 0.000 3.016 115 H HA 0.411 4.967 4.556 -0.000 0.000 0.362 115 H C -2.609 172.789 175.328 0.117 0.000 1.233 115 H CA -1.312 54.702 56.048 -0.055 0.000 1.124 115 H CB 1.584 31.315 29.762 -0.051 0.000 1.850 115 H HN 0.404 nan 8.280 nan 0.000 0.549 116 P HA -0.011 nan 4.420 nan 0.000 0.269 116 P C 0.927 178.318 177.300 0.151 0.000 1.209 116 P CA -0.276 62.980 63.100 0.260 0.000 0.776 116 P CB 1.053 32.873 31.700 0.201 0.000 0.876 117 L N 1.714 122.992 121.223 0.092 0.000 2.217 117 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 117 L C 0.605 177.356 176.870 -0.198 0.000 1.107 117 L CA 1.450 56.245 54.840 -0.075 0.000 0.783 117 L CB -0.713 41.248 42.059 -0.165 0.000 0.919 117 L HN 0.414 nan 8.230 nan 0.000 0.442 118 H N -0.711 118.381 119.070 0.038 0.000 2.487 118 H HA 0.222 4.777 4.556 -0.000 0.000 0.333 118 H C -1.497 173.841 175.328 0.016 0.000 1.114 118 H CA -1.767 54.293 56.048 0.021 0.000 1.310 118 H CB 0.450 30.222 29.762 0.017 0.000 1.462 118 H HN -0.119 nan 8.280 nan 0.000 0.516 119 P HA -0.169 nan 4.420 nan 0.000 0.216 119 P C 1.306 178.635 177.300 0.047 0.000 1.153 119 P CA 0.899 64.028 63.100 0.048 0.000 0.848 119 P CB 0.299 32.018 31.700 0.032 0.000 0.787 120 V N 1.009 120.957 119.914 0.058 0.000 2.295 120 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 120 V C 2.794 178.910 176.094 0.037 0.000 1.049 120 V CA 2.104 64.425 62.300 0.035 0.000 1.024 120 V CB -1.265 30.573 31.823 0.024 0.000 0.648 120 V HN 0.169 nan 8.190 nan 0.000 0.447 121 E N 0.038 120.272 120.200 0.056 0.000 2.077 121 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 121 E C 2.460 179.100 176.600 0.067 0.000 0.989 121 E CA 1.344 57.779 56.400 0.057 0.000 0.800 121 E CB -0.093 29.651 29.700 0.073 0.000 0.746 121 E HN 0.459 nan 8.360 nan 0.000 0.452 122 R N 0.380 120.926 120.500 0.077 0.000 2.096 122 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 122 R C 1.206 177.525 176.300 0.031 0.000 1.127 122 R CA 1.615 57.758 56.100 0.072 0.000 0.968 122 R CB -0.002 30.315 30.300 0.030 0.000 0.861 122 R HN 0.099 nan 8.270 nan 0.000 0.440 123 N N 0.042 118.750 118.700 0.013 0.000 2.370 123 N HA -0.045 4.695 4.740 -0.000 0.000 0.198 123 N C 0.756 176.268 175.510 0.005 0.000 1.156 123 N CA 0.789 53.837 53.050 -0.002 0.000 0.839 123 N CB 0.744 39.227 38.487 -0.007 0.000 0.989 123 N HN 0.302 nan 8.380 nan 0.000 0.468 124 S N -1.272 114.436 115.700 0.014 0.000 2.593 124 S HA 0.208 4.678 4.470 -0.000 0.000 0.217 124 S C 1.477 176.078 174.600 0.003 0.000 0.966 124 S CA 0.452 58.657 58.200 0.009 0.000 0.914 124 S CB 0.110 63.318 63.200 0.012 0.000 0.776 124 S HN 0.329 nan 8.310 nan 0.000 0.523 125 G N 0.710 109.510 108.800 -0.000 0.000 2.175 125 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 125 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 125 G C -0.120 174.755 174.900 -0.042 0.000 0.982 125 G CA 0.119 45.214 45.100 -0.009 0.000 0.641 125 G HN 0.590 nan 8.290 nan 0.000 0.527 126 K N 0.683 121.054 120.400 -0.048 0.000 2.259 126 K HA 0.663 4.983 4.320 -0.000 0.000 0.249 126 K C 0.141 176.664 176.600 -0.128 0.000 0.942 126 K CA -0.426 55.788 56.287 -0.121 0.000 0.816 126 K CB 1.875 34.340 32.500 -0.059 0.000 1.155 126 K HN 0.597 nan 8.250 nan 0.000 0.428 127 E N 0.796 120.793 120.200 -0.338 0.000 2.435 127 E HA 0.447 4.797 4.350 -0.000 0.000 0.272 127 E C -1.246 175.255 176.600 -0.164 0.000 1.031 127 E CA -0.939 55.322 56.400 -0.232 0.000 0.872 127 E CB 1.416 30.881 29.700 -0.392 0.000 1.588 127 E HN 0.592 nan 8.360 nan 0.000 0.460 128 Y N -2.025 118.173 120.300 -0.170 0.000 2.840 128 Y HA 0.829 5.379 4.550 -0.000 0.000 0.324 128 Y C -0.599 175.369 175.900 0.114 0.000 1.378 128 Y CA -0.836 57.331 58.100 0.112 0.000 1.077 128 Y CB 1.324 39.828 38.460 0.074 0.000 1.361 128 Y HN 0.816 nan 8.280 nan 0.000 0.459 129 G N 0.472 109.361 108.800 0.148 0.000 2.708 129 G HA2 0.662 4.622 3.960 -0.000 0.000 0.289 129 G HA3 0.662 4.622 3.960 -0.000 0.000 0.289 129 G C -2.262 172.694 174.900 0.093 0.000 1.416 129 G CA -1.515 43.579 45.100 -0.010 0.000 0.829 129 G HN 0.556 nan 8.290 nan 0.000 0.480 130 K N 1.339 121.766 120.400 0.045 0.000 2.482 130 K HA 0.499 4.818 4.320 -0.000 0.000 0.251 130 K C -2.589 174.046 176.600 0.059 0.000 0.936 130 K CA -1.543 54.791 56.287 0.078 0.000 0.791 130 K CB 3.183 35.734 32.500 0.085 0.000 1.213 130 K HN 0.304 nan 8.250 nan 0.000 0.428 131 P HA 0.033 nan 4.420 nan 0.000 0.270 131 P C -0.642 176.693 177.300 0.057 0.000 1.223 131 P CA -0.357 62.776 63.100 0.055 0.000 0.785 131 P CB 0.756 32.486 31.700 0.050 0.000 0.923 132 V N 2.301 122.252 119.914 0.062 0.000 2.604 132 V HA 0.429 4.549 4.120 -0.000 0.000 0.305 132 V C 0.192 176.327 176.094 0.069 0.000 1.043 132 V CA -0.477 61.860 62.300 0.063 0.000 0.888 132 V CB 1.866 33.728 31.823 0.065 0.000 0.995 132 V HN 0.537 nan 8.190 nan 0.000 0.429 133 K N 4.789 125.229 120.400 0.066 0.000 2.471 133 K HA 0.713 5.033 4.320 -0.000 0.000 0.252 133 K C -1.741 174.908 176.600 0.082 0.000 0.938 133 K CA -0.549 55.779 56.287 0.069 0.000 0.796 133 K CB 1.688 34.219 32.500 0.052 0.000 1.161 133 K HN 0.637 nan 8.250 nan 0.000 0.425 134 I N 3.431 124.063 120.570 0.103 0.000 2.465 134 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 134 I C 0.753 176.942 176.117 0.120 0.000 1.014 134 I CA -0.906 60.473 61.300 0.132 0.000 1.093 134 I CB 2.033 40.159 38.000 0.210 0.000 1.267 134 I HN 0.841 nan 8.210 nan 0.000 0.431 135 G N 4.982 113.850 108.800 0.113 0.000 2.485 135 G HA2 0.193 4.153 3.960 -0.000 0.000 0.260 135 G HA3 0.193 4.153 3.960 -0.000 0.000 0.260 135 G C -0.081 174.891 174.900 0.121 0.000 1.459 135 G CA -0.505 44.654 45.100 0.099 0.000 1.060 135 G HN 0.587 nan 8.290 nan 0.000 0.546 136 N N 0.900 119.666 118.700 0.110 0.000 2.515 136 N HA 0.149 4.889 4.740 -0.000 0.000 0.279 136 N C -0.145 175.451 175.510 0.144 0.000 1.164 136 N CA -0.345 52.782 53.050 0.130 0.000 0.982 136 N CB 0.804 39.358 38.487 0.112 0.000 1.170 136 N HN 0.485 nan 8.380 nan 0.000 0.474 137 N N -1.395 117.411 118.700 0.176 0.000 2.747 137 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 137 N C -0.985 174.638 175.510 0.188 0.000 1.107 137 N CA 0.394 53.542 53.050 0.163 0.000 0.707 137 N CB -1.582 36.965 38.487 0.100 0.000 1.054 137 N HN 0.226 nan 8.380 nan 0.000 0.555 138 V N 0.537 120.589 119.914 0.229 0.000 2.465 138 V HA 0.316 4.436 4.120 -0.000 0.000 0.279 138 V C 0.276 176.597 176.094 0.377 0.000 1.045 138 V CA -0.635 61.825 62.300 0.267 0.000 0.938 138 V CB 1.310 33.285 31.823 0.254 0.000 0.986 138 V HN 0.350 nan 8.190 nan 0.000 0.467 139 W N 6.488 127.869 121.300 0.135 0.000 2.294 139 W HA 0.638 5.298 4.660 -0.000 0.000 0.314 139 W C -0.999 175.595 176.519 0.124 0.000 1.044 139 W CA -1.365 56.062 57.345 0.137 0.000 1.284 139 W CB 1.164 30.673 29.460 0.082 0.000 1.231 139 W HN 0.325 nan 8.180 nan 0.000 0.419 140 V N 7.803 127.918 119.914 0.335 0.000 2.350 140 V HA 0.559 4.679 4.120 -0.000 0.000 0.276 140 V C 1.035 177.104 176.094 -0.042 0.000 1.028 140 V CA -0.578 61.724 62.300 0.004 0.000 0.860 140 V CB 0.434 32.159 31.823 -0.163 0.000 0.990 140 V HN 0.695 nan 8.190 nan 0.000 0.453 141 G N 3.328 111.962 108.800 -0.277 0.000 2.634 141 G HA2 0.461 4.421 3.960 -0.000 0.000 0.255 141 G HA3 0.461 4.421 3.960 -0.000 0.000 0.255 141 G C 0.579 175.448 174.900 -0.052 0.000 1.205 141 G CA -0.034 44.941 45.100 -0.208 0.000 0.884 141 G HN 1.042 nan 8.290 nan 0.000 0.549 142 G N -1.499 107.315 108.800 0.025 0.000 2.353 142 G HA2 0.493 4.453 3.960 -0.000 0.000 0.239 142 G HA3 0.493 4.453 3.960 -0.000 0.000 0.239 142 G C 1.313 176.206 174.900 -0.011 0.000 1.295 142 G CA 0.741 45.870 45.100 0.049 0.000 0.884 142 G HN 1.987 nan 8.290 nan 0.000 0.537 143 G N 0.503 109.295 108.800 -0.014 0.000 2.175 143 G HA2 0.093 4.053 3.960 -0.000 0.000 0.265 143 G HA3 0.093 4.053 3.960 -0.000 0.000 0.265 143 G C 0.802 175.637 174.900 -0.109 0.000 0.979 143 G CA 0.820 45.880 45.100 -0.067 0.000 0.663 143 G HN 1.973 nan 8.290 nan 0.000 0.533 144 A N -0.515 122.236 122.820 -0.115 0.000 2.425 144 A HA 0.662 4.981 4.320 -0.000 0.000 0.242 144 A C 0.415 177.896 177.584 -0.171 0.000 1.077 144 A CA 0.310 52.262 52.037 -0.142 0.000 0.781 144 A CB 0.377 19.279 19.000 -0.164 0.000 1.020 144 A HN 0.816 nan 8.150 nan 0.000 0.494 145 I N 2.429 122.904 120.570 -0.157 0.000 2.406 145 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 145 I C -0.827 175.186 176.117 -0.174 0.000 0.999 145 I CA -0.486 60.698 61.300 -0.192 0.000 1.124 145 I CB 1.606 39.545 38.000 -0.102 0.000 1.289 145 I HN 0.370 nan 8.210 nan 0.000 0.441 146 I N 5.851 126.279 120.570 -0.236 0.000 2.328 146 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 146 I C 0.155 176.214 176.117 -0.096 0.000 1.012 146 I CA -0.543 60.672 61.300 -0.143 0.000 1.195 146 I CB 0.487 38.407 38.000 -0.132 0.000 1.350 146 I HN 0.533 nan 8.210 nan 0.000 0.464 147 N N 7.440 126.140 118.700 0.000 0.000 2.408 147 N HA 0.349 5.089 4.740 -0.000 0.000 0.260 147 N C -2.397 173.160 175.510 0.079 0.000 1.242 147 N CA -1.232 51.872 53.050 0.091 0.000 0.959 147 N CB 0.602 39.143 38.487 0.091 0.000 1.201 147 N HN 0.214 nan 8.380 nan 0.000 0.511 148 P HA 0.075 nan 4.420 nan 0.000 0.266 148 P C 0.664 177.996 177.300 0.053 0.000 1.195 148 P CA 0.594 63.732 63.100 0.063 0.000 0.768 148 P CB 0.336 32.048 31.700 0.021 0.000 0.838 149 G N 0.753 109.586 108.800 0.054 0.000 2.179 149 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 149 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 149 G C 0.169 175.097 174.900 0.048 0.000 0.977 149 G CA -0.085 45.048 45.100 0.055 0.000 0.641 149 G HN 0.536 nan 8.290 nan 0.000 0.533 150 V N 1.150 121.090 119.914 0.043 0.000 2.686 150 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 150 V C 0.654 176.772 176.094 0.039 0.000 1.055 150 V CA 0.405 62.726 62.300 0.036 0.000 1.050 150 V CB 1.689 33.528 31.823 0.025 0.000 0.984 150 V HN 0.376 nan 8.190 nan 0.000 0.482 151 S N 4.858 120.581 115.700 0.037 0.000 2.500 151 S HA 0.703 5.173 4.470 -0.000 0.000 0.301 151 S C -0.619 174.006 174.600 0.041 0.000 1.092 151 S CA -0.441 57.785 58.200 0.043 0.000 1.030 151 S CB 1.425 64.649 63.200 0.040 0.000 1.031 151 S HN 0.496 nan 8.310 nan 0.000 0.483 152 I N 2.208 122.810 120.570 0.053 0.000 2.436 152 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 152 I C 0.875 177.030 176.117 0.064 0.000 1.010 152 I CA -0.674 60.659 61.300 0.055 0.000 1.098 152 I CB 1.731 39.770 38.000 0.065 0.000 1.266 152 I HN 0.732 nan 8.210 nan 0.000 0.434 153 G N 4.008 112.840 108.800 0.054 0.000 2.616 153 G HA2 0.161 4.121 3.960 -0.000 0.000 0.268 153 G HA3 0.161 4.121 3.960 -0.000 0.000 0.268 153 G C -0.362 174.579 174.900 0.068 0.000 1.213 153 G CA -0.468 44.665 45.100 0.055 0.000 0.926 153 G HN 0.548 nan 8.290 nan 0.000 0.523 154 D N 0.530 120.969 120.400 0.064 0.000 2.443 154 D HA 0.025 4.665 4.640 -0.000 0.000 0.239 154 D C 0.688 177.034 176.300 0.075 0.000 1.136 154 D CA 0.350 54.394 54.000 0.073 0.000 0.879 154 D CB 0.508 41.344 40.800 0.060 0.000 1.195 154 D HN 0.442 nan 8.370 nan 0.000 0.443 155 N N -1.060 117.695 118.700 0.092 0.000 2.778 155 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 155 N C -0.103 175.467 175.510 0.100 0.000 1.069 155 N CA 1.060 54.167 53.050 0.095 0.000 0.831 155 N CB -1.533 36.995 38.487 0.069 0.000 1.142 155 N HN 0.552 nan 8.380 nan 0.000 0.573 156 A N 0.380 123.258 122.820 0.095 0.000 2.445 156 A HA 0.507 4.827 4.320 -0.000 0.000 0.242 156 A C 0.542 178.181 177.584 0.093 0.000 1.075 156 A CA 0.027 52.110 52.037 0.076 0.000 0.777 156 A CB 0.830 19.865 19.000 0.058 0.000 1.013 156 A HN 0.078 nan 8.150 nan 0.000 0.493 157 V N 3.844 123.781 119.914 0.039 0.000 2.487 157 V HA 0.310 4.430 4.120 -0.000 0.000 0.298 157 V C -0.543 175.462 176.094 -0.148 0.000 1.028 157 V CA -0.506 61.774 62.300 -0.034 0.000 0.860 157 V CB 1.479 33.285 31.823 -0.028 0.000 0.991 157 V HN 0.676 nan 8.190 nan 0.000 0.427 158 I N 4.158 124.591 120.570 -0.228 0.000 2.321 158 I HA 0.548 4.718 4.170 -0.000 0.000 0.291 158 I C 0.751 176.664 176.117 -0.340 0.000 0.998 158 I CA -0.309 60.858 61.300 -0.221 0.000 1.227 158 I CB 1.302 39.202 38.000 -0.167 0.000 1.368 158 I HN 0.686 nan 8.210 nan 0.000 0.466 159 A N 5.321 127.981 122.820 -0.267 0.000 2.366 159 A HA 0.390 4.710 4.320 -0.000 0.000 0.249 159 A C 0.790 178.244 177.584 -0.216 0.000 1.084 159 A CA -0.295 51.578 52.037 -0.274 0.000 0.794 159 A CB 0.140 19.034 19.000 -0.177 0.000 1.034 159 A HN 0.851 nan 8.150 nan 0.000 0.491 160 S N 0.580 116.168 115.700 -0.187 0.000 2.558 160 S HA 0.417 4.887 4.470 -0.000 0.000 0.288 160 S C 1.248 175.794 174.600 -0.089 0.000 1.318 160 S CA 0.219 58.351 58.200 -0.114 0.000 1.056 160 S CB 0.531 63.695 63.200 -0.060 0.000 0.853 160 S HN 2.569 nan 8.310 nan 0.000 0.505 161 G N 1.125 109.878 108.800 -0.078 0.000 2.212 161 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.266 161 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.266 161 G C 0.382 175.238 174.900 -0.073 0.000 0.978 161 G CA 0.132 45.191 45.100 -0.067 0.000 0.632 161 G HN 1.763 nan 8.290 nan 0.000 0.537 162 A N -0.327 122.439 122.820 -0.089 0.000 2.498 162 A HA 0.554 4.874 4.320 -0.000 0.000 0.239 162 A C 0.470 178.009 177.584 -0.074 0.000 1.068 162 A CA 0.805 52.792 52.037 -0.082 0.000 0.766 162 A CB 0.780 19.721 19.000 -0.098 0.000 1.003 162 A HN 1.188 nan 8.150 nan 0.000 0.497 163 V N 4.280 124.162 119.914 -0.053 0.000 2.304 163 V HA 0.218 4.338 4.120 -0.000 0.000 0.278 163 V C -0.204 175.871 176.094 -0.031 0.000 1.018 163 V CA -0.462 61.815 62.300 -0.039 0.000 0.814 163 V CB 1.128 32.939 31.823 -0.019 0.000 1.021 163 V HN 0.594 nan 8.190 nan 0.000 0.440 164 V N 4.928 124.818 119.914 -0.039 0.000 2.372 164 V HA 0.207 4.327 4.120 -0.000 0.000 0.261 164 V C 1.354 177.443 176.094 -0.007 0.000 1.055 164 V CA 0.500 62.782 62.300 -0.029 0.000 0.930 164 V CB 0.947 32.744 31.823 -0.043 0.000 1.031 164 V HN 1.008 nan 8.190 nan 0.000 0.479 165 T N 1.200 115.755 114.554 0.003 0.000 3.001 165 T HA 0.289 4.639 4.350 -0.000 0.000 0.251 165 T C 0.354 175.066 174.700 0.019 0.000 1.040 165 T CA -0.191 61.919 62.100 0.016 0.000 0.985 165 T CB 0.238 69.116 68.868 0.017 0.000 1.011 165 T HN 0.626 nan 8.240 nan 0.000 0.509 166 K N 0.106 120.514 120.400 0.013 0.000 2.499 166 K HA 0.646 4.966 4.320 -0.000 0.000 0.277 166 K C -1.831 174.778 176.600 0.015 0.000 1.025 166 K CA -1.076 55.221 56.287 0.017 0.000 0.900 166 K CB 0.107 32.617 32.500 0.016 0.000 1.494 166 K HN -0.259 nan 8.250 nan 0.000 0.442 167 D N 0.440 120.852 120.400 0.019 0.000 2.478 167 D HA 0.146 4.786 4.640 -0.000 0.000 0.234 167 D C -0.537 175.772 176.300 0.016 0.000 1.154 167 D CA 0.042 54.054 54.000 0.020 0.000 0.874 167 D CB 0.604 41.417 40.800 0.023 0.000 1.198 167 D HN 0.263 nan 8.370 nan 0.000 0.455 168 V N 4.433 124.358 119.914 0.018 0.000 2.409 168 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 168 V C -1.927 174.180 176.094 0.022 0.000 1.020 168 V CA -1.488 60.822 62.300 0.015 0.000 0.848 168 V CB 1.786 33.616 31.823 0.011 0.000 0.990 168 V HN 0.497 nan 8.190 nan 0.000 0.430 169 P HA 0.152 nan 4.420 nan 0.000 0.273 169 P C -0.506 176.811 177.300 0.029 0.000 1.250 169 P CA -0.531 62.583 63.100 0.023 0.000 0.793 169 P CB 0.590 32.301 31.700 0.018 0.000 1.011 170 N N 1.493 120.212 118.700 0.031 0.000 2.374 170 N HA -0.064 4.676 4.740 -0.000 0.000 0.241 170 N C 0.712 176.242 175.510 0.034 0.000 1.262 170 N CA 0.499 53.571 53.050 0.036 0.000 0.880 170 N CB -0.741 37.766 38.487 0.034 0.000 1.105 170 N HN 0.425 nan 8.380 nan 0.000 0.438 171 N N -2.080 116.645 118.700 0.040 0.000 2.735 171 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 171 N C -0.573 174.955 175.510 0.031 0.000 1.083 171 N CA 0.760 53.832 53.050 0.038 0.000 0.703 171 N CB -1.534 36.972 38.487 0.031 0.000 1.005 171 N HN 0.454 nan 8.380 nan 0.000 0.550 172 V N -4.401 115.530 119.914 0.028 0.000 3.001 172 V HA 0.808 4.928 4.120 -0.000 0.000 0.314 172 V C 0.408 176.507 176.094 0.009 0.000 1.099 172 V CA -0.956 61.354 62.300 0.017 0.000 0.989 172 V CB 2.679 34.508 31.823 0.009 0.000 1.040 172 V HN -0.141 nan 8.190 nan 0.000 0.434 173 V N 3.232 123.143 119.914 -0.005 0.000 2.394 173 V HA 0.671 4.791 4.120 -0.000 0.000 0.282 173 V C 0.220 176.290 176.094 -0.040 0.000 1.031 173 V CA -0.091 62.189 62.300 -0.033 0.000 0.881 173 V CB 1.246 33.046 31.823 -0.038 0.000 0.982 173 V HN 1.112 nan 8.190 nan 0.000 0.451 174 V N 2.138 122.017 119.914 -0.058 0.000 2.815 174 V HA 1.131 5.251 4.120 -0.000 0.000 0.314 174 V C 0.107 176.155 176.094 -0.076 0.000 1.064 174 V CA -0.187 62.081 62.300 -0.054 0.000 0.952 174 V CB 1.649 33.447 31.823 -0.041 0.000 1.020 174 V HN 1.056 nan 8.190 nan 0.000 0.439 175 G N -0.046 108.717 108.800 -0.062 0.000 2.660 175 G HA2 0.868 4.828 3.960 -0.000 0.000 0.290 175 G HA3 0.868 4.828 3.960 -0.000 0.000 0.290 175 G C -0.162 174.708 174.900 -0.049 0.000 1.432 175 G CA 0.102 45.161 45.100 -0.068 0.000 0.807 175 G HN 2.322 nan 8.290 nan 0.000 0.485 176 G N -0.651 108.120 108.800 -0.048 0.000 2.685 176 G HA2 0.103 4.063 3.960 -0.000 0.000 0.387 176 G HA3 0.103 4.063 3.960 -0.000 0.000 0.387 176 G C -0.545 174.335 174.900 -0.033 0.000 1.324 176 G CA -0.027 45.052 45.100 -0.036 0.000 0.878 176 G HN 1.398 nan 8.290 nan 0.000 0.527 177 N N 0.842 119.528 118.700 -0.024 0.000 2.577 177 N HA 0.533 5.273 4.740 -0.000 0.000 0.275 177 N C -2.167 173.336 175.510 -0.012 0.000 1.091 177 N CA -1.139 51.900 53.050 -0.019 0.000 0.843 177 N CB 1.551 40.027 38.487 -0.018 0.000 1.295 177 N HN 0.647 nan 8.380 nan 0.000 0.530 178 P HA 0.227 nan 4.420 nan 0.000 0.274 178 P C -0.470 176.821 177.300 -0.016 0.000 1.231 178 P CA -0.440 62.654 63.100 -0.009 0.000 0.790 178 P CB 0.985 32.683 31.700 -0.003 0.000 0.951 179 A N 2.687 125.495 122.820 -0.021 0.000 2.498 179 A HA 0.251 4.571 4.320 -0.000 0.000 0.239 179 A C 0.273 177.845 177.584 -0.020 0.000 1.068 179 A CA 0.284 52.305 52.037 -0.028 0.000 0.766 179 A CB -0.188 18.790 19.000 -0.036 0.000 1.003 179 A HN 0.576 nan 8.150 nan 0.000 0.497 180 K N 1.122 121.509 120.400 -0.022 0.000 2.477 180 K HA 0.472 4.792 4.320 -0.000 0.000 0.255 180 K C -1.145 175.444 176.600 -0.019 0.000 0.952 180 K CA -0.939 55.339 56.287 -0.016 0.000 0.826 180 K CB 2.300 34.792 32.500 -0.013 0.000 1.331 180 K HN 0.434 nan 8.250 nan 0.000 0.437 181 V N 4.003 123.910 119.914 -0.013 0.000 2.617 181 V HA -0.036 4.084 4.120 -0.000 0.000 0.304 181 V C 1.254 177.340 176.094 -0.013 0.000 1.040 181 V CA 0.685 62.978 62.300 -0.012 0.000 1.149 181 V CB -0.061 31.759 31.823 -0.005 0.000 0.914 181 V HN 0.755 nan 8.190 nan 0.000 0.487 182 I N 0.995 121.554 120.570 -0.017 0.000 4.327 182 I HA 0.530 4.700 4.170 -0.000 0.000 0.331 182 I C 0.383 176.494 176.117 -0.010 0.000 1.348 182 I CA 0.030 61.321 61.300 -0.016 0.000 1.152 182 I CB 0.332 38.318 38.000 -0.024 0.000 1.151 182 I HN 0.578 nan 8.210 nan 0.000 0.410 183 K N 0.938 121.334 120.400 -0.007 0.000 2.589 183 K HA 0.373 4.693 4.320 -0.000 0.000 0.265 183 K C -1.365 175.238 176.600 0.005 0.000 0.935 183 K CA -0.353 55.934 56.287 0.000 0.000 0.850 183 K CB 2.468 34.968 32.500 0.001 0.000 1.372 183 K HN -0.048 nan 8.250 nan 0.000 0.420 184 T N 3.806 118.365 114.554 0.009 0.000 2.829 184 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 184 T C -0.045 174.666 174.700 0.019 0.000 0.990 184 T CA -0.500 61.608 62.100 0.014 0.000 1.028 184 T CB 0.351 69.226 68.868 0.012 0.000 0.951 184 T HN 0.327 nan 8.240 nan 0.000 0.460 185 I N 3.507 124.092 120.570 0.025 0.000 2.353 185 I HA 0.367 4.537 4.170 -0.000 0.000 0.293 185 I C 0.232 176.364 176.117 0.026 0.000 0.992 185 I CA -0.819 60.499 61.300 0.031 0.000 1.268 185 I CB 1.248 39.275 38.000 0.044 0.000 1.387 185 I HN 0.602 nan 8.210 nan 0.000 0.478 186 E N 0.000 120.214 120.200 0.023 0.000 2.725 186 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 186 E CA 0.000 56.411 56.400 0.018 0.000 0.976 186 E CB 0.000 29.709 29.700 0.015 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440