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 3igj_1_B 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 IKTIEE 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 0.000 176.606 176.600 0.010 0.000 0.988 2 K CA 0.000 56.290 56.287 0.005 0.000 0.838 2 K CB 0.000 32.505 32.500 0.009 0.000 1.064 3 T N -1.018 113.538 114.554 0.003 0.000 2.868 3 T HA 0.147 4.497 4.350 -0.000 0.000 0.292 3 T C 1.155 175.865 174.700 0.017 0.000 1.028 3 T CA -0.458 61.647 62.100 0.008 0.000 1.059 3 T CB 0.839 69.705 68.868 -0.005 0.000 0.991 3 T HN 0.455 nan 8.240 nan 0.000 0.531 4 E N 0.978 121.201 120.200 0.039 0.000 2.070 4 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 4 E C 1.919 178.513 176.600 -0.010 0.000 1.004 4 E CA 1.584 58.027 56.400 0.072 0.000 0.805 4 E CB -0.403 29.368 29.700 0.117 0.000 0.744 4 E HN 0.875 nan 8.360 nan 0.000 0.451 5 K N 0.652 121.020 120.400 -0.054 0.000 2.152 5 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 5 K C 1.442 177.967 176.600 -0.126 0.000 1.048 5 K CA 1.527 57.732 56.287 -0.136 0.000 0.933 5 K CB 0.109 32.549 32.500 -0.100 0.000 0.721 5 K HN -0.023 nan 8.250 nan 0.000 0.447 6 D N 0.878 121.238 120.400 -0.067 0.000 2.097 6 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 6 D C 0.513 176.790 176.300 -0.039 0.000 0.984 6 D CA 1.010 54.981 54.000 -0.048 0.000 0.826 6 D CB 0.046 40.832 40.800 -0.024 0.000 0.973 6 D HN 0.254 nan 8.370 nan 0.000 0.460 10 A N 0.177 122.993 122.820 -0.007 0.000 2.308 10 A HA 0.571 4.891 4.320 -0.000 0.000 0.217 10 A C 1.703 179.320 177.584 0.056 0.000 1.216 10 A CA 0.987 53.037 52.037 0.022 0.000 0.864 10 A CB 0.002 19.011 19.000 0.017 0.000 0.902 10 A HN 0.685 nan 8.150 nan 0.000 0.499 11 G N -0.533 108.324 108.800 0.094 0.000 2.176 11 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 11 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 11 G C 0.071 175.083 174.900 0.187 0.000 0.979 11 G CA 0.554 45.754 45.100 0.166 0.000 0.641 11 G HN 0.602 nan 8.290 nan 0.000 0.530 15 I N 2.842 123.528 120.570 0.194 0.000 2.291 15 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 15 I C 1.040 177.281 176.117 0.207 0.000 1.064 15 I CA -0.191 61.168 61.300 0.098 0.000 1.269 15 I CB 1.494 39.549 38.000 0.093 0.000 1.418 15 I HN 0.942 nan 8.210 nan 0.000 0.485 16 A N 4.145 127.020 122.820 0.090 0.000 2.019 16 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 16 A C 1.840 179.535 177.584 0.186 0.000 1.164 16 A CA 1.561 53.731 52.037 0.221 0.000 0.644 16 A CB -0.305 18.753 19.000 0.096 0.000 0.805 16 A HN 0.762 nan 8.150 nan 0.000 0.449 17 D N -0.025 120.446 120.400 0.118 0.000 2.340 17 D HA 0.011 4.651 4.640 -0.000 0.000 0.220 17 D C 0.279 176.635 176.300 0.093 0.000 1.039 17 D CA -0.104 53.950 54.000 0.090 0.000 0.866 17 D CB -0.456 40.379 40.800 0.057 0.000 0.913 17 D HN 0.507 nan 8.370 nan 0.000 0.523 18 D N 0.311 120.783 120.400 0.119 0.000 2.525 18 D HA -0.109 4.531 4.640 -0.000 0.000 0.235 18 D C 1.361 177.716 176.300 0.091 0.000 1.137 18 D CA 0.258 54.320 54.000 0.103 0.000 0.868 18 D CB 0.716 41.589 40.800 0.120 0.000 1.180 18 D HN 0.078 nan 8.370 nan 0.000 0.465 19 E N 2.548 122.788 120.200 0.068 0.000 2.086 19 E HA -0.363 3.987 4.350 -0.000 0.000 0.205 19 E C 1.472 178.114 176.600 0.070 0.000 1.027 19 E CA 1.673 58.109 56.400 0.060 0.000 0.830 19 E CB 0.058 29.784 29.700 0.044 0.000 0.751 19 E HN 0.780 nan 8.360 nan 0.000 0.456 20 E N 0.055 120.295 120.200 0.068 0.000 2.072 20 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 20 E C 2.397 179.068 176.600 0.118 0.000 0.985 20 E CA 0.856 57.299 56.400 0.072 0.000 0.801 20 E CB -0.058 29.669 29.700 0.045 0.000 0.750 20 E HN 0.317 nan 8.360 nan 0.000 0.452 21 L N 0.375 121.680 121.223 0.137 0.000 2.017 21 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 21 L C 2.598 179.616 176.870 0.247 0.000 1.073 21 L CA 0.818 55.795 54.840 0.229 0.000 0.745 21 L CB -0.463 41.726 42.059 0.216 0.000 0.894 21 L HN 0.118 nan 8.230 nan 0.000 0.432 22 V N 0.334 120.343 119.914 0.158 0.000 2.324 22 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 22 V C 2.739 178.887 176.094 0.091 0.000 1.060 22 V CA 2.038 64.402 62.300 0.107 0.000 1.042 22 V CB -0.945 30.924 31.823 0.077 0.000 0.650 22 V HN 0.516 nan 8.190 nan 0.000 0.450 23 A N -0.486 122.393 122.820 0.098 0.000 1.929 23 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 23 A C 1.956 179.606 177.584 0.109 0.000 1.176 23 A CA 1.686 53.773 52.037 0.083 0.000 0.628 23 A CB -0.574 18.469 19.000 0.071 0.000 0.816 23 A HN 0.522 nan 8.150 nan 0.000 0.444 24 D N -0.240 120.269 120.400 0.181 0.000 2.149 24 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 24 D C 2.181 178.561 176.300 0.134 0.000 0.990 24 D CA 1.143 55.306 54.000 0.271 0.000 0.839 24 D CB -0.242 40.876 40.800 0.529 0.000 0.948 24 D HN 0.455 nan 8.370 nan 0.000 0.460 25 R N 0.083 120.602 120.500 0.032 0.000 2.093 25 R HA -0.008 4.332 4.340 -0.000 0.000 0.224 25 R C 2.389 178.641 176.300 -0.080 0.000 1.101 25 R CA 0.734 56.741 56.100 -0.156 0.000 0.979 25 R CB -0.301 29.872 30.300 -0.212 0.000 0.877 25 R HN 0.202 nan 8.270 nan 0.000 0.441 26 V N 0.957 120.860 119.914 -0.018 0.000 2.667 26 V HA -0.184 3.936 4.120 -0.000 0.000 0.252 26 V C 2.059 178.154 176.094 0.002 0.000 1.065 26 V CA 2.221 64.515 62.300 -0.010 0.000 1.083 26 V CB -0.062 31.764 31.823 0.005 0.000 0.692 26 V HN 0.299 nan 8.190 nan 0.000 0.468 27 E N 1.732 121.946 120.200 0.023 0.000 2.047 27 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 27 E C 2.121 178.736 176.600 0.025 0.000 0.987 27 E CA 1.975 58.397 56.400 0.037 0.000 0.799 27 E CB -0.761 28.981 29.700 0.069 0.000 0.752 27 E HN 0.621 nan 8.360 nan 0.000 0.449 28 A N 1.100 123.920 122.820 0.001 0.000 1.908 28 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 28 A C 2.161 179.724 177.584 -0.035 0.000 1.181 28 A CA 1.910 53.930 52.037 -0.029 0.000 0.627 28 A CB -0.543 18.389 19.000 -0.114 0.000 0.818 28 A HN 0.247 nan 8.150 nan 0.000 0.445 29 K N -0.790 119.578 120.400 -0.054 0.000 2.032 29 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 29 K C 2.377 178.975 176.600 -0.003 0.000 1.048 29 K CA 1.514 57.777 56.287 -0.041 0.000 0.927 29 K CB -0.222 32.247 32.500 -0.051 0.000 0.712 29 K HN 0.380 nan 8.250 nan 0.000 0.441 30 R N 0.545 121.049 120.500 0.006 0.000 2.083 30 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 30 R C 2.361 178.685 176.300 0.039 0.000 1.137 30 R CA 1.179 57.292 56.100 0.021 0.000 0.951 30 R CB -0.367 29.946 30.300 0.021 0.000 0.851 30 R HN 0.105 nan 8.270 nan 0.000 0.434 31 L N 0.560 121.810 121.223 0.046 0.000 2.056 31 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 31 L C 1.910 178.845 176.870 0.109 0.000 1.078 31 L CA 1.933 56.815 54.840 0.070 0.000 0.749 31 L CB -0.742 41.355 42.059 0.063 0.000 0.901 31 L HN 0.068 nan 8.230 nan 0.000 0.433 32 T N -0.234 114.380 114.554 0.100 0.000 2.759 32 T HA -0.238 4.112 4.350 -0.000 0.000 0.269 32 T C 2.016 176.811 174.700 0.159 0.000 1.042 32 T CA 1.665 63.860 62.100 0.159 0.000 1.140 32 T CB -0.251 68.667 68.868 0.083 0.000 0.864 32 T HN 0.342 nan 8.240 nan 0.000 0.455 33 R N 0.184 120.736 120.500 0.087 0.000 2.073 33 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 33 R C 2.196 178.530 176.300 0.057 0.000 1.134 33 R CA 1.180 57.316 56.100 0.060 0.000 0.952 33 R CB -0.402 29.917 30.300 0.032 0.000 0.850 33 R HN 0.230 nan 8.270 nan 0.000 0.433 34 L N 0.158 121.421 121.223 0.066 0.000 2.012 34 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 34 L C 2.205 179.111 176.870 0.059 0.000 1.073 34 L CA 1.731 56.603 54.840 0.054 0.000 0.748 34 L CB -1.349 40.749 42.059 0.065 0.000 0.891 34 L HN 0.254 nan 8.230 nan 0.000 0.431 35 Y N 0.616 120.923 120.300 0.011 0.000 2.081 35 Y HA -0.336 4.214 4.550 -0.000 0.000 0.280 35 Y C 2.532 178.428 175.900 -0.006 0.000 1.163 35 Y CA 2.016 60.114 58.100 -0.003 0.000 1.135 35 Y CB -0.150 38.322 38.460 0.020 0.000 0.970 35 Y HN 0.300 nan 8.280 nan 0.000 0.498 36 N N 0.663 119.316 118.700 -0.079 0.000 2.069 36 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 36 N C 1.622 177.030 175.510 -0.171 0.000 1.031 36 N CA 1.966 54.934 53.050 -0.137 0.000 0.852 36 N CB -0.456 38.057 38.487 0.044 0.000 1.018 36 N HN 0.610 nan 8.380 nan 0.000 0.423 37 E N 0.800 120.938 120.200 -0.102 0.000 2.077 37 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 37 E C 1.953 178.474 176.600 -0.132 0.000 0.989 37 E CA 1.062 57.411 56.400 -0.086 0.000 0.800 37 E CB -0.135 29.539 29.700 -0.044 0.000 0.746 37 E HN 0.361 nan 8.360 nan 0.000 0.452 38 A N 1.401 124.109 122.820 -0.187 0.000 1.877 38 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 38 A C 2.457 179.867 177.584 -0.290 0.000 1.186 38 A CA 1.503 53.414 52.037 -0.210 0.000 0.620 38 A CB -0.783 18.099 19.000 -0.197 0.000 0.822 38 A HN 0.211 nan 8.150 nan 0.000 0.443 39 V N -0.124 119.504 119.914 -0.476 0.000 2.548 39 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 39 V C 2.087 178.058 176.094 -0.205 0.000 1.055 39 V CA 2.418 64.470 62.300 -0.413 0.000 1.065 39 V CB -0.519 30.953 31.823 -0.585 0.000 0.681 39 V HN 0.665 nan 8.190 nan 0.000 0.462 40 E N 0.247 120.351 120.200 -0.160 0.000 2.110 40 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 40 E C 1.993 178.563 176.600 -0.049 0.000 0.988 40 E CA 1.883 58.245 56.400 -0.063 0.000 0.804 40 E CB -0.121 29.552 29.700 -0.044 0.000 0.745 40 E HN 0.854 nan 8.360 nan 0.000 0.458 41 T N -3.445 111.068 114.554 -0.069 0.000 3.086 41 T HA 0.270 4.620 4.350 -0.000 0.000 0.250 41 T C 1.183 175.856 174.700 -0.045 0.000 1.074 41 T CA 0.325 62.398 62.100 -0.046 0.000 0.988 41 T CB 0.743 69.586 68.868 -0.042 0.000 0.988 41 T HN 0.206 nan 8.240 nan 0.000 0.530 42 G N 1.482 110.242 108.800 -0.067 0.000 2.256 42 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.272 42 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.272 42 G C -0.420 174.449 174.900 -0.052 0.000 1.076 42 G CA 0.011 45.077 45.100 -0.058 0.000 0.882 42 G HN 0.779 nan 8.290 nan 0.000 0.497 43 D N -1.039 119.314 120.400 -0.078 0.000 2.210 43 D HA 0.501 5.141 4.640 -0.000 0.000 0.249 43 D C 1.352 177.624 176.300 -0.046 0.000 1.078 43 D CA -0.404 53.567 54.000 -0.049 0.000 0.875 43 D CB 0.806 41.578 40.800 -0.046 0.000 1.175 43 D HN 0.082 nan 8.370 nan 0.000 0.440 44 E N 2.231 122.443 120.200 0.021 0.000 2.209 44 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 44 E C 1.297 177.966 176.600 0.115 0.000 0.993 44 E CA 1.249 57.710 56.400 0.101 0.000 0.819 44 E CB 0.127 29.897 29.700 0.116 0.000 0.745 44 E HN 0.309 nan 8.360 nan 0.000 0.477 45 R N 0.195 120.726 120.500 0.050 0.000 2.357 45 R HA -0.006 4.334 4.340 -0.000 0.000 0.202 45 R C 1.967 178.287 176.300 0.033 0.000 1.047 45 R CA 0.970 57.107 56.100 0.061 0.000 1.034 45 R CB -0.488 29.836 30.300 0.040 0.000 0.875 45 R HN 0.381 nan 8.270 nan 0.000 0.473 46 R N -0.859 119.589 120.500 -0.086 0.000 2.105 46 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 46 R C 1.279 177.558 176.300 -0.034 0.000 1.135 46 R CA 1.645 57.662 56.100 -0.138 0.000 0.967 46 R CB -0.809 29.248 30.300 -0.404 0.000 0.861 46 R HN 0.188 nan 8.270 nan 0.000 0.442 47 F N 2.150 122.173 119.950 0.122 0.000 2.146 47 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 47 F C 2.601 178.434 175.800 0.055 0.000 1.096 47 F CA 1.660 59.709 58.000 0.082 0.000 1.275 47 F CB -0.560 38.467 39.000 0.045 0.000 1.008 47 F HN -0.000 nan 8.300 nan 0.000 0.480 48 T N 0.947 115.638 114.554 0.229 0.000 2.759 48 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 48 T C 2.058 176.821 174.700 0.104 0.000 1.042 48 T CA 1.338 63.520 62.100 0.138 0.000 1.140 48 T CB -0.518 68.415 68.868 0.107 0.000 0.864 48 T HN 0.200 nan 8.240 nan 0.000 0.455 49 L N -0.068 121.226 121.223 0.118 0.000 2.095 49 L HA 0.054 4.394 4.340 -0.000 0.000 0.204 49 L C 2.447 179.347 176.870 0.050 0.000 1.080 49 L CA 0.490 55.398 54.840 0.113 0.000 0.759 49 L CB -0.569 41.597 42.059 0.179 0.000 0.914 49 L HN 0.178 nan 8.230 nan 0.000 0.439 50 L N 0.556 121.780 121.223 0.001 0.000 2.012 50 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 50 L C 2.175 178.977 176.870 -0.113 0.000 1.073 50 L CA 1.796 56.483 54.840 -0.254 0.000 0.748 50 L CB -0.863 40.996 42.059 -0.334 0.000 0.891 50 L HN 0.260 nan 8.230 nan 0.000 0.431 51 N N -0.494 118.202 118.700 -0.006 0.000 2.519 51 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 51 N C 1.494 177.010 175.510 0.009 0.000 1.062 51 N CA 0.764 53.819 53.050 0.009 0.000 0.910 51 N CB -0.102 38.413 38.487 0.047 0.000 0.958 51 N HN 0.598 nan 8.380 nan 0.000 0.445 52 Q N -0.505 119.304 119.800 0.014 0.000 2.384 52 Q HA 0.102 4.442 4.340 -0.000 0.000 0.207 52 Q C 1.572 177.587 176.000 0.026 0.000 0.904 52 Q CA 0.070 55.889 55.803 0.027 0.000 0.933 52 Q CB 0.329 29.090 28.738 0.039 0.000 1.077 52 Q HN 0.255 nan 8.270 nan 0.000 0.522 53 L N 0.162 121.379 121.223 -0.009 0.000 2.185 53 L HA 0.149 4.489 4.340 -0.000 0.000 0.198 53 L C 0.696 177.558 176.870 -0.013 0.000 1.079 53 L CA 0.966 55.803 54.840 -0.006 0.000 0.780 53 L CB -0.196 41.835 42.059 -0.048 0.000 0.955 53 L HN 0.007 nan 8.230 nan 0.000 0.462 54 L N 0.596 121.775 121.223 -0.074 0.000 2.490 54 L HA 0.128 4.468 4.340 -0.000 0.000 0.274 54 L C 1.851 178.675 176.870 -0.078 0.000 1.201 54 L CA 0.312 55.090 54.840 -0.103 0.000 0.869 54 L CB 0.235 42.195 42.059 -0.164 0.000 1.123 54 L HN 0.367 nan 8.230 nan 0.000 0.484 55 G N 2.145 110.859 108.800 -0.144 0.000 2.469 55 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 55 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 55 G C 0.527 175.398 174.900 -0.048 0.000 1.136 55 G CA 1.035 46.049 45.100 -0.144 0.000 0.759 55 G HN 0.716 nan 8.290 nan 0.000 0.562 56 S N -2.102 113.551 115.700 -0.077 0.000 2.586 56 S HA 0.537 5.007 4.470 -0.000 0.000 0.277 56 S C -0.939 173.648 174.600 -0.022 0.000 1.131 56 S CA 0.147 58.368 58.200 0.034 0.000 0.848 56 S CB 1.382 64.694 63.200 0.186 0.000 1.091 56 S HN 1.083 nan 8.310 nan 0.000 0.453 57 S N 0.942 116.629 115.700 -0.020 0.000 2.549 57 S HA 0.834 5.304 4.470 -0.000 0.000 0.280 57 S C 0.941 175.528 174.600 -0.021 0.000 1.109 57 S CA -0.481 57.695 58.200 -0.040 0.000 0.905 57 S CB 1.375 64.547 63.200 -0.047 0.000 1.081 57 S HN 1.935 nan 8.310 nan 0.000 0.477 58 A N 1.196 123.999 122.820 -0.028 0.000 2.015 58 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 58 A C 1.207 178.773 177.584 -0.029 0.000 1.163 58 A CA 1.664 53.687 52.037 -0.024 0.000 0.646 58 A CB -0.721 18.263 19.000 -0.027 0.000 0.806 58 A HN 0.969 nan 8.150 nan 0.000 0.448 59 D N -3.598 116.780 120.400 -0.037 0.000 2.540 59 D HA 0.289 4.929 4.640 -0.000 0.000 0.229 59 D C 0.977 177.242 176.300 -0.060 0.000 1.250 59 D CA 0.444 54.414 54.000 -0.050 0.000 0.817 59 D CB -0.888 39.873 40.800 -0.064 0.000 1.060 59 D HN 0.507 nan 8.370 nan 0.000 0.508 60 G N 1.199 109.977 108.800 -0.036 0.000 2.309 60 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.286 60 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.286 60 G C 0.623 175.495 174.900 -0.047 0.000 1.002 60 G CA 0.552 45.638 45.100 -0.022 0.000 0.786 60 G HN 0.325 nan 8.290 nan 0.000 0.511 61 K N -0.310 120.048 120.400 -0.069 0.000 2.934 61 K HA 0.532 4.852 4.320 -0.000 0.000 0.210 61 K C 0.822 177.491 176.600 0.115 0.000 1.122 61 K CA 0.285 56.474 56.287 -0.163 0.000 1.033 61 K CB 0.707 33.016 32.500 -0.318 0.000 0.779 61 K HN 0.605 nan 8.250 nan 0.000 0.459 62 A N 1.214 124.141 122.820 0.179 0.000 2.520 62 A HA 0.082 4.402 4.320 -0.000 0.000 0.245 62 A C 0.003 177.727 177.584 0.233 0.000 1.072 62 A CA 0.335 52.484 52.037 0.186 0.000 0.761 62 A CB 0.170 19.251 19.000 0.135 0.000 1.004 62 A HN 0.327 nan 8.150 nan 0.000 0.499 63 Q N 1.426 121.308 119.800 0.135 0.000 2.398 63 Q HA 0.522 4.862 4.340 -0.000 0.000 0.251 63 Q C -1.163 174.712 176.000 -0.208 0.000 0.999 63 Q CA 0.159 56.003 55.803 0.068 0.000 0.874 63 Q CB 1.047 29.895 28.738 0.184 0.000 1.215 63 Q HN 0.703 nan 8.270 nan 0.000 0.470 64 I N 2.713 123.187 120.570 -0.160 0.000 2.439 64 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 64 I C -0.350 175.700 176.117 -0.111 0.000 1.021 64 I CA -0.887 60.262 61.300 -0.252 0.000 1.091 64 I CB 1.573 39.372 38.000 -0.335 0.000 1.242 64 I HN 0.474 nan 8.210 nan 0.000 0.439 65 N N 7.556 126.113 118.700 -0.239 0.000 2.445 65 N HA 0.411 5.151 4.740 -0.000 0.000 0.264 65 N C -2.386 173.161 175.510 0.063 0.000 1.227 65 N CA -1.374 51.574 53.050 -0.169 0.000 0.963 65 N CB 0.732 38.923 38.487 -0.494 0.000 1.188 65 N HN 0.285 nan 8.380 nan 0.000 0.491 66 P HA 0.188 nan 4.420 nan 0.000 0.276 66 P C -1.072 176.401 177.300 0.287 0.000 1.252 66 P CA -0.298 62.919 63.100 0.196 0.000 0.802 66 P CB 0.775 32.549 31.700 0.123 0.000 1.035 67 D N 1.078 121.603 120.400 0.209 0.000 2.313 67 D HA 0.228 4.868 4.640 -0.000 0.000 0.239 67 D C -0.196 176.240 176.300 0.227 0.000 1.142 67 D CA -0.149 53.958 54.000 0.179 0.000 0.847 67 D CB -0.044 40.819 40.800 0.104 0.000 1.082 67 D HN 0.255 nan 8.370 nan 0.000 0.480 68 F N 3.441 123.465 119.950 0.123 0.000 2.471 68 F HA 0.215 4.742 4.527 -0.000 0.000 0.353 68 F C 0.371 176.201 175.800 0.051 0.000 1.113 68 F CA -0.040 58.017 58.000 0.095 0.000 1.262 68 F CB 0.503 39.579 39.000 0.128 0.000 1.146 68 F HN 0.038 nan 8.300 nan 0.000 0.578 69 R N 5.094 125.151 120.500 -0.738 0.000 2.686 69 R HA 0.573 4.913 4.340 -0.000 0.000 0.283 69 R C -1.248 174.467 176.300 -0.975 0.000 0.978 69 R CA -0.642 55.070 56.100 -0.647 0.000 0.897 69 R CB 1.030 31.128 30.300 -0.337 0.000 1.192 69 R HN 0.918 nan 8.270 nan 0.000 0.457 70 C N -1.484 117.428 119.300 -0.648 0.000 3.291 70 C HA 0.514 4.974 4.460 -0.000 0.000 0.316 70 C C 0.745 175.537 174.990 -0.331 0.000 1.391 70 C CA -0.770 57.972 59.018 -0.460 0.000 1.394 70 C CB 1.834 29.354 27.740 -0.368 0.000 1.744 70 C HN 0.735 nan 8.230 nan 0.000 0.461 71 D N -0.669 119.539 120.400 -0.321 0.000 2.144 71 D HA 0.096 4.736 4.640 -0.000 0.000 0.207 71 D C 1.140 176.937 176.300 -0.838 0.000 0.970 71 D CA 1.883 55.566 54.000 -0.528 0.000 0.853 71 D CB 0.010 40.545 40.800 -0.442 0.000 1.007 71 D HN 0.813 nan 8.370 nan 0.000 0.469 72 Y N -1.762 118.359 120.300 -0.297 0.000 2.701 72 Y HA 0.296 4.846 4.550 0.000 0.000 0.275 72 Y C 1.930 177.565 175.900 -0.442 0.000 1.133 72 Y CA 0.381 58.175 58.100 -0.509 0.000 1.241 72 Y CB 0.641 38.497 38.460 -1.007 0.000 1.389 72 Y HN 0.074 nan 8.280 nan 0.000 0.486 73 G N 0.487 109.165 108.800 -0.202 0.000 2.579 73 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.222 73 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.222 73 G C 1.039 175.878 174.900 -0.101 0.000 1.201 73 G CA 0.690 45.736 45.100 -0.089 0.000 0.710 73 G HN 0.479 nan 8.290 nan 0.000 0.516 74 Y N 1.306 121.609 120.300 0.006 0.000 2.497 74 Y HA 0.265 4.815 4.550 -0.000 0.000 0.292 74 Y C 1.982 177.790 175.900 -0.154 0.000 1.137 74 Y CA 1.033 59.095 58.100 -0.063 0.000 1.285 74 Y CB -0.644 37.811 38.460 -0.008 0.000 0.991 74 Y HN 0.268 nan 8.280 nan 0.000 0.556 75 N N 0.952 119.596 118.700 -0.093 0.000 2.461 75 N HA 0.089 4.829 4.740 -0.000 0.000 0.188 75 N C -0.232 175.135 175.510 -0.239 0.000 1.134 75 N CA 0.371 53.383 53.050 -0.063 0.000 0.878 75 N CB 0.021 38.488 38.487 -0.034 0.000 0.972 75 N HN 0.404 nan 8.380 nan 0.000 0.456 76 I N 1.663 122.028 120.570 -0.342 0.000 2.325 76 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 76 I C -0.181 175.610 176.117 -0.544 0.000 1.019 76 I CA -0.278 60.840 61.300 -0.304 0.000 1.302 76 I CB 0.585 38.496 38.000 -0.149 0.000 1.401 76 I HN -0.058 nan 8.210 nan 0.000 0.485 77 H N 6.162 125.182 119.070 -0.082 0.000 2.658 77 H HA 0.501 5.057 4.556 0.000 0.000 0.337 77 H C -0.645 174.583 175.328 -0.166 0.000 1.009 77 H CA -0.623 55.366 56.048 -0.098 0.000 1.231 77 H CB 2.140 31.871 29.762 -0.051 0.000 1.508 77 H HN 0.424 nan 8.280 nan 0.000 0.517 78 V N 0.716 120.548 119.914 -0.136 0.000 2.960 78 V HA 0.877 4.997 4.120 -0.000 0.000 0.315 78 V C 0.507 176.528 176.094 -0.121 0.000 1.087 78 V CA -0.616 61.529 62.300 -0.259 0.000 0.982 78 V CB 1.730 33.164 31.823 -0.648 0.000 1.039 78 V HN 0.770 nan 8.190 nan 0.000 0.437 79 G N 1.846 110.596 108.800 -0.084 0.000 2.666 79 G HA2 0.365 4.325 3.960 -0.000 0.000 0.207 79 G HA3 0.365 4.325 3.960 -0.000 0.000 0.207 79 G C -0.255 174.620 174.900 -0.041 0.000 1.481 79 G CA -0.966 44.112 45.100 -0.036 0.000 1.071 79 G HN 0.862 nan 8.290 nan 0.000 0.572 80 K N 0.094 120.449 120.400 -0.076 0.000 2.218 80 K HA 0.378 4.698 4.320 -0.000 0.000 0.276 80 K C 0.152 176.611 176.600 -0.234 0.000 1.022 80 K CA 0.267 56.467 56.287 -0.146 0.000 0.946 80 K CB 1.113 33.500 32.500 -0.189 0.000 1.000 80 K HN 0.394 nan 8.250 nan 0.000 0.468 81 S N 1.232 116.833 115.700 -0.164 0.000 3.682 81 S HA -0.213 4.257 4.470 -0.000 0.000 0.354 81 S C -0.211 174.371 174.600 -0.030 0.000 1.034 81 S CA 0.323 58.440 58.200 -0.139 0.000 1.084 81 S CB -1.494 61.520 63.200 -0.310 0.000 0.903 81 S HN 0.562 nan 8.310 nan 0.000 0.470 82 F N 2.006 121.887 119.950 -0.116 0.000 2.538 82 F HA 0.541 5.068 4.527 -0.000 0.000 0.371 82 F C -0.054 175.723 175.800 -0.038 0.000 1.087 82 F CA -0.618 57.311 58.000 -0.118 0.000 1.250 82 F CB 0.314 39.202 39.000 -0.187 0.000 1.110 82 F HN 0.224 nan 8.300 nan 0.000 0.570 83 F N 5.732 125.102 119.950 -0.967 0.000 2.507 83 F HA 0.740 5.267 4.527 -0.000 0.000 0.325 83 F C -1.286 173.864 175.800 -1.082 0.000 1.116 83 F CA -0.754 56.775 58.000 -0.784 0.000 0.930 83 F CB 1.298 40.060 39.000 -0.396 0.000 1.146 83 F HN 0.618 nan 8.300 nan 0.000 0.447 84 A N 5.627 127.467 122.820 -1.632 0.000 2.381 84 A HA 0.441 4.761 4.320 -0.000 0.000 0.299 84 A C -1.123 175.790 177.584 -1.118 0.000 1.049 84 A CA -0.807 50.598 52.037 -1.052 0.000 0.715 84 A CB 0.879 19.588 19.000 -0.484 0.000 1.222 84 A HN 0.955 nan 8.150 nan 0.000 0.428 85 N N 0.632 118.908 118.700 -0.707 0.000 2.328 85 N HA 0.513 5.253 4.740 -0.000 0.000 0.277 85 N C -0.331 175.047 175.510 -0.221 0.000 1.286 85 N CA -0.519 52.239 53.050 -0.487 0.000 0.949 85 N CB 0.139 38.587 38.487 -0.066 0.000 1.136 85 N HN 0.535 nan 8.380 nan 0.000 0.550 86 F N 1.047 121.017 119.950 0.033 0.000 2.642 86 F HA -0.118 4.409 4.527 -0.000 0.000 0.371 86 F C 1.145 177.004 175.800 0.097 0.000 1.120 86 F CA 0.694 58.731 58.000 0.061 0.000 1.331 86 F CB -0.286 38.754 39.000 0.066 0.000 1.044 86 F HN 0.592 nan 8.300 nan 0.000 0.594 87 N N -0.131 118.760 118.700 0.319 0.000 2.740 87 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 87 N C -1.027 174.621 175.510 0.230 0.000 1.062 87 N CA -0.196 53.000 53.050 0.242 0.000 0.704 87 N CB -1.419 37.197 38.487 0.215 0.000 0.968 87 N HN 0.343 nan 8.380 nan 0.000 0.547 88 C N 0.622 120.080 119.300 0.264 0.000 2.539 88 C HA 0.527 4.987 4.460 -0.000 0.000 0.392 88 C C 1.084 176.119 174.990 0.074 0.000 1.269 88 C CA -0.513 58.663 59.018 0.263 0.000 2.250 88 C CB 0.796 28.784 27.740 0.414 0.000 2.584 88 C HN 0.174 nan 8.230 nan 0.000 0.589 89 V N 4.338 124.158 119.914 -0.157 0.000 2.531 89 V HA 0.502 4.622 4.120 -0.000 0.000 0.301 89 V C -0.321 175.626 176.094 -0.245 0.000 1.034 89 V CA -0.202 61.856 62.300 -0.403 0.000 0.865 89 V CB 1.505 32.854 31.823 -0.790 0.000 0.995 89 V HN 0.691 nan 8.190 nan 0.000 0.424 90 I N 5.623 126.059 120.570 -0.223 0.000 2.411 90 I HA 0.393 4.563 4.170 -0.000 0.000 0.284 90 I C -0.540 175.535 176.117 -0.071 0.000 1.012 90 I CA -0.396 60.869 61.300 -0.058 0.000 1.119 90 I CB 1.734 39.786 38.000 0.088 0.000 1.261 90 I HN 0.351 nan 8.210 nan 0.000 0.448 91 L N 6.540 127.783 121.223 0.034 0.000 2.334 91 L HA 0.209 4.549 4.340 -0.000 0.000 0.286 91 L C -0.018 176.887 176.870 0.059 0.000 1.108 91 L CA -0.296 54.566 54.840 0.038 0.000 0.875 91 L CB 0.117 42.235 42.059 0.099 0.000 1.246 91 L HN 0.640 nan 8.230 nan 0.000 0.439 92 D N 3.218 123.644 120.400 0.042 0.000 3.163 92 D HA -0.003 4.637 4.640 -0.000 0.000 0.284 92 D C 1.253 177.608 176.300 0.093 0.000 1.368 92 D CA -0.356 53.675 54.000 0.051 0.000 0.895 92 D CB 0.607 41.408 40.800 0.001 0.000 1.061 92 D HN 0.319 nan 8.370 nan 0.000 0.496 93 V N -1.614 118.369 119.914 0.115 0.000 2.490 93 V HA -0.038 4.082 4.120 -0.000 0.000 0.250 93 V C 0.804 176.855 176.094 -0.071 0.000 1.061 93 V CA 0.718 63.041 62.300 0.039 0.000 1.064 93 V CB -0.753 31.138 31.823 0.113 0.000 0.670 93 V HN 0.415 nan 8.190 nan 0.000 0.461 94 C N -0.290 119.009 119.300 -0.002 0.000 2.710 94 C HA 0.504 4.964 4.460 -0.000 0.000 0.367 94 C C 0.425 175.436 174.990 0.035 0.000 1.315 94 C CA -0.773 58.250 59.018 0.008 0.000 1.764 94 C CB 1.429 29.190 27.740 0.035 0.000 2.182 94 C HN 0.669 nan 8.230 nan 0.000 0.491 95 E N 0.431 120.667 120.200 0.060 0.000 2.414 95 E HA 0.279 4.629 4.350 -0.000 0.000 0.263 95 E C -1.388 175.267 176.600 0.092 0.000 1.000 95 E CA 0.214 56.677 56.400 0.104 0.000 0.914 95 E CB 0.537 30.304 29.700 0.112 0.000 0.948 95 E HN 0.443 nan 8.360 nan 0.000 0.444 96 V N 5.636 125.610 119.914 0.101 0.000 2.349 96 V HA 0.291 4.411 4.120 -0.000 0.000 0.284 96 V C -0.277 175.873 176.094 0.093 0.000 1.014 96 V CA -0.647 61.701 62.300 0.079 0.000 0.826 96 V CB 1.210 33.065 31.823 0.053 0.000 1.009 96 V HN 0.592 nan 8.190 nan 0.000 0.431 97 R N 4.808 125.362 120.500 0.089 0.000 2.265 97 R HA 0.712 5.052 4.340 -0.000 0.000 0.328 97 R C -1.061 175.269 176.300 0.049 0.000 0.969 97 R CA -0.127 56.020 56.100 0.078 0.000 0.832 97 R CB 0.862 31.197 30.300 0.059 0.000 1.139 97 R HN 0.696 nan 8.270 nan 0.000 0.457 98 I N 3.552 124.122 120.570 0.001 0.000 2.465 98 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 98 I C 1.022 177.137 176.117 -0.003 0.000 1.014 98 I CA -0.953 60.345 61.300 -0.004 0.000 1.093 98 I CB 2.217 40.129 38.000 -0.147 0.000 1.267 98 I HN 0.724 nan 8.210 nan 0.000 0.431 99 G N 4.139 112.975 108.800 0.059 0.000 2.485 99 G HA2 0.152 4.112 3.960 -0.000 0.000 0.260 99 G HA3 0.152 4.112 3.960 -0.000 0.000 0.260 99 G C -0.463 174.480 174.900 0.072 0.000 1.459 99 G CA -0.300 44.838 45.100 0.064 0.000 1.060 99 G HN 0.537 nan 8.290 nan 0.000 0.546 100 D N -0.612 119.842 120.400 0.090 0.000 2.253 100 D HA 0.291 4.931 4.640 -0.000 0.000 0.249 100 D C 0.172 176.570 176.300 0.163 0.000 1.049 100 D CA -0.180 53.863 54.000 0.072 0.000 0.929 100 D CB 0.528 41.396 40.800 0.113 0.000 1.176 100 D HN 0.486 nan 8.370 nan 0.000 0.437 101 H N -1.169 117.950 119.070 0.082 0.000 2.713 101 H HA -0.174 4.382 4.556 -0.000 0.000 0.311 101 H C -0.057 175.328 175.328 0.095 0.000 1.175 101 H CA 0.183 56.270 56.048 0.065 0.000 1.143 101 H CB -1.625 28.159 29.762 0.036 0.000 1.434 101 H HN 0.282 nan 8.280 nan 0.000 0.418 105 A N 3.549 126.623 122.820 0.423 0.000 2.267 105 A HA 0.820 5.140 4.320 -0.000 0.000 0.271 105 A C -2.533 175.193 177.584 0.237 0.000 1.131 105 A CA -1.423 50.818 52.037 0.340 0.000 0.818 105 A CB -0.194 19.007 19.000 0.335 0.000 1.118 105 A HN 0.357 nan 8.150 nan 0.000 0.501 106 P HA 0.318 nan 4.420 nan 0.000 0.269 106 P C 0.707 178.116 177.300 0.181 0.000 1.209 106 P CA 1.683 64.918 63.100 0.225 0.000 0.776 106 P CB 0.621 32.495 31.700 0.290 0.000 0.876 107 G N 0.736 109.656 108.800 0.200 0.000 2.148 107 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 107 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 107 G C 0.124 175.132 174.900 0.181 0.000 0.981 107 G CA -0.196 45.016 45.100 0.186 0.000 0.670 107 G HN 0.520 nan 8.290 nan 0.000 0.528 108 V N 1.536 121.539 119.914 0.149 0.000 2.585 108 V HA 0.266 4.386 4.120 -0.000 0.000 0.296 108 V C 0.765 176.951 176.094 0.153 0.000 1.035 108 V CA 0.210 62.523 62.300 0.023 0.000 1.084 108 V CB 0.733 32.442 31.823 -0.191 0.000 0.953 108 V HN 0.416 nan 8.190 nan 0.000 0.483 109 H N 4.778 123.697 119.070 -0.253 0.000 2.529 109 H HA 0.559 5.115 4.556 -0.000 0.000 0.348 109 H C -0.788 174.214 175.328 -0.543 0.000 1.079 109 H CA -0.781 55.050 56.048 -0.362 0.000 1.198 109 H CB 2.101 31.583 29.762 -0.466 0.000 1.521 109 H HN 0.461 nan 8.280 nan 0.000 0.514 110 I N 4.083 124.457 120.570 -0.327 0.000 2.418 110 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 110 I C -1.154 174.867 176.117 -0.160 0.000 1.008 110 I CA -0.719 60.426 61.300 -0.259 0.000 1.104 110 I CB 0.947 38.922 38.000 -0.042 0.000 1.264 110 I HN 0.411 nan 8.210 nan 0.000 0.438 111 Y N 3.474 123.785 120.300 0.018 0.000 2.352 111 Y HA 0.357 4.907 4.550 -0.000 0.000 0.339 111 Y C 1.211 177.107 175.900 -0.007 0.000 0.992 111 Y CA -1.488 56.612 58.100 -0.000 0.000 1.100 111 Y CB 1.716 40.176 38.460 0.002 0.000 1.192 111 Y HN 0.612 nan 8.280 nan 0.000 0.458 112 T N -1.811 112.832 114.554 0.149 0.000 2.985 112 T HA 0.519 4.869 4.350 -0.000 0.000 0.254 112 T C 0.759 175.463 174.700 0.006 0.000 1.021 112 T CA 0.167 62.309 62.100 0.070 0.000 0.957 112 T CB -0.019 68.885 68.868 0.059 0.000 1.047 112 T HN 0.585 nan 8.240 nan 0.000 0.511 113 A N 1.098 123.917 122.820 -0.001 0.000 2.425 113 A HA 0.661 4.981 4.320 -0.000 0.000 0.249 113 A C 0.353 177.789 177.584 -0.248 0.000 1.084 113 A CA -0.102 51.866 52.037 -0.116 0.000 0.781 113 A CB 0.435 19.380 19.000 -0.091 0.000 1.019 113 A HN 0.414 nan 8.150 nan 0.000 0.490 114 T N 0.361 114.631 114.554 -0.473 0.000 2.665 114 T HA 0.588 4.938 4.350 -0.000 0.000 0.303 114 T C -1.337 172.883 174.700 -0.799 0.000 1.334 114 T CA -0.612 61.170 62.100 -0.531 0.000 1.011 114 T CB 0.920 69.502 68.868 -0.476 0.000 1.573 114 T HN 0.766 nan 8.240 nan 0.000 0.492 115 H N -0.207 118.732 119.070 -0.218 0.000 2.946 115 H HA 0.465 5.021 4.556 -0.000 0.000 0.365 115 H C -2.572 172.821 175.328 0.109 0.000 1.197 115 H CA -1.473 54.541 56.048 -0.056 0.000 1.131 115 H CB 1.533 31.267 29.762 -0.047 0.000 1.849 115 H HN 0.390 nan 8.280 nan 0.000 0.555 116 P HA 0.033 nan 4.420 nan 0.000 0.271 116 P C 0.988 178.372 177.300 0.140 0.000 1.218 116 P CA -0.458 62.793 63.100 0.252 0.000 0.780 116 P CB 1.186 33.010 31.700 0.207 0.000 0.901 117 L N 0.686 121.948 121.223 0.066 0.000 2.217 117 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 117 L C 0.670 177.421 176.870 -0.198 0.000 1.107 117 L CA 1.508 56.288 54.840 -0.100 0.000 0.783 117 L CB -1.396 40.537 42.059 -0.209 0.000 0.919 117 L HN 0.516 nan 8.230 nan 0.000 0.442 118 H N -0.507 118.584 119.070 0.036 0.000 2.502 118 H HA 0.154 4.710 4.556 -0.000 0.000 0.327 118 H C -1.367 173.968 175.328 0.013 0.000 1.099 118 H CA -1.585 54.474 56.048 0.019 0.000 1.323 118 H CB 0.756 30.528 29.762 0.016 0.000 1.450 118 H HN -0.165 nan 8.280 nan 0.000 0.502 119 P HA -0.199 nan 4.420 nan 0.000 0.218 119 P C 1.057 178.383 177.300 0.044 0.000 1.148 119 P CA 0.834 63.961 63.100 0.044 0.000 0.822 119 P CB 0.325 32.044 31.700 0.032 0.000 0.784 120 V N -0.440 119.511 119.914 0.062 0.000 2.379 120 V HA -0.149 3.971 4.120 -0.000 0.000 0.243 120 V C 2.296 178.414 176.094 0.040 0.000 1.035 120 V CA 1.692 64.014 62.300 0.037 0.000 1.035 120 V CB -1.230 30.607 31.823 0.024 0.000 0.673 120 V HN 0.010 nan 8.190 nan 0.000 0.457 121 E N 0.491 120.728 120.200 0.061 0.000 2.058 121 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 121 E C 2.288 178.930 176.600 0.070 0.000 0.997 121 E CA 1.603 58.040 56.400 0.061 0.000 0.801 121 E CB -0.424 29.325 29.700 0.082 0.000 0.746 121 E HN 0.506 nan 8.360 nan 0.000 0.450 122 R N 0.518 121.066 120.500 0.080 0.000 2.081 122 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 122 R C 1.014 177.330 176.300 0.027 0.000 1.131 122 R CA 1.388 57.532 56.100 0.073 0.000 0.960 122 R CB -0.051 30.265 30.300 0.026 0.000 0.856 122 R HN 0.063 nan 8.270 nan 0.000 0.436 123 N N 0.268 118.973 118.700 0.008 0.000 2.449 123 N HA -0.057 4.682 4.740 -0.000 0.000 0.191 123 N C 0.729 176.241 175.510 0.003 0.000 1.161 123 N CA 0.849 53.895 53.050 -0.007 0.000 0.863 123 N CB 0.577 39.058 38.487 -0.010 0.000 0.980 123 N HN 0.318 nan 8.380 nan 0.000 0.458 124 S N -1.163 114.545 115.700 0.014 0.000 2.631 124 S HA 0.183 4.653 4.470 -0.000 0.000 0.217 124 S C 1.502 176.105 174.600 0.005 0.000 0.958 124 S CA 0.442 58.648 58.200 0.010 0.000 0.920 124 S CB -0.132 63.077 63.200 0.014 0.000 0.776 124 S HN 0.353 nan 8.310 nan 0.000 0.517 125 G N 0.776 109.578 108.800 0.004 0.000 2.205 125 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.261 125 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.261 125 G C 0.014 174.895 174.900 -0.030 0.000 0.980 125 G CA 0.522 45.620 45.100 -0.003 0.000 0.632 125 G HN 0.609 nan 8.290 nan 0.000 0.533 126 K N 0.691 121.068 120.400 -0.037 0.000 2.166 126 K HA 0.671 4.991 4.320 -0.000 0.000 0.245 126 K C 0.207 176.735 176.600 -0.121 0.000 0.967 126 K CA -0.217 56.006 56.287 -0.106 0.000 0.863 126 K CB 1.662 34.130 32.500 -0.052 0.000 1.107 126 K HN 0.638 nan 8.250 nan 0.000 0.436 127 E N 0.188 120.203 120.200 -0.308 0.000 2.442 127 E HA 0.371 4.721 4.350 -0.000 0.000 0.278 127 E C -1.452 175.022 176.600 -0.209 0.000 1.082 127 E CA -0.950 55.319 56.400 -0.218 0.000 0.861 127 E CB 1.187 30.679 29.700 -0.347 0.000 1.462 127 E HN 0.598 nan 8.360 nan 0.000 0.458 128 Y N -1.594 118.592 120.300 -0.190 0.000 2.829 128 Y HA 0.860 5.410 4.550 -0.000 0.000 0.322 128 Y C -0.599 175.362 175.900 0.101 0.000 1.357 128 Y CA -0.802 57.346 58.100 0.081 0.000 1.081 128 Y CB 1.374 39.871 38.460 0.062 0.000 1.339 128 Y HN 0.817 nan 8.280 nan 0.000 0.469 129 G N 0.385 109.261 108.800 0.127 0.000 2.694 129 G HA2 0.668 4.628 3.960 -0.000 0.000 0.290 129 G HA3 0.668 4.628 3.960 -0.000 0.000 0.290 129 G C -2.244 172.705 174.900 0.082 0.000 1.386 129 G CA -1.557 43.526 45.100 -0.027 0.000 0.872 129 G HN 0.585 nan 8.290 nan 0.000 0.475 130 K N 1.690 122.112 120.400 0.036 0.000 2.471 130 K HA 0.421 4.741 4.320 -0.000 0.000 0.252 130 K C -2.722 173.914 176.600 0.060 0.000 0.938 130 K CA -1.693 54.642 56.287 0.079 0.000 0.796 130 K CB 3.275 35.827 32.500 0.086 0.000 1.161 130 K HN 0.320 nan 8.250 nan 0.000 0.425 131 P HA 0.029 nan 4.420 nan 0.000 0.269 131 P C -0.504 176.831 177.300 0.058 0.000 1.215 131 P CA -0.319 62.816 63.100 0.058 0.000 0.780 131 P CB 0.844 32.577 31.700 0.055 0.000 0.898 132 V N 2.593 122.544 119.914 0.060 0.000 2.680 132 V HA 0.447 4.567 4.120 -0.000 0.000 0.309 132 V C 0.213 176.346 176.094 0.065 0.000 1.052 132 V CA -0.479 61.856 62.300 0.060 0.000 0.908 132 V CB 1.887 33.746 31.823 0.060 0.000 1.001 132 V HN 0.559 nan 8.190 nan 0.000 0.431 133 K N 4.807 125.245 120.400 0.063 0.000 2.471 133 K HA 0.702 5.022 4.320 -0.000 0.000 0.252 133 K C -1.758 174.888 176.600 0.077 0.000 0.938 133 K CA -0.523 55.803 56.287 0.065 0.000 0.796 133 K CB 1.578 34.108 32.500 0.051 0.000 1.161 133 K HN 0.654 nan 8.250 nan 0.000 0.425 134 I N 3.744 124.371 120.570 0.096 0.000 2.465 134 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 134 I C 0.862 177.048 176.117 0.116 0.000 1.014 134 I CA -0.980 60.395 61.300 0.125 0.000 1.093 134 I CB 1.969 40.090 38.000 0.200 0.000 1.267 134 I HN 0.859 nan 8.210 nan 0.000 0.431 135 G N 5.159 114.026 108.800 0.111 0.000 2.529 135 G HA2 0.149 4.109 3.960 -0.000 0.000 0.234 135 G HA3 0.149 4.109 3.960 -0.000 0.000 0.234 135 G C -0.053 174.918 174.900 0.118 0.000 1.527 135 G CA -0.356 44.803 45.100 0.098 0.000 1.062 135 G HN 0.580 nan 8.290 nan 0.000 0.558 136 N N 0.818 119.585 118.700 0.111 0.000 2.466 136 N HA 0.197 4.937 4.740 -0.000 0.000 0.294 136 N C -0.158 175.438 175.510 0.143 0.000 1.129 136 N CA -0.514 52.614 53.050 0.130 0.000 0.931 136 N CB 0.987 39.540 38.487 0.110 0.000 1.193 136 N HN 0.513 nan 8.380 nan 0.000 0.500 137 N N -1.327 117.477 118.700 0.173 0.000 2.721 137 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 137 N C -0.831 174.797 175.510 0.197 0.000 1.072 137 N CA 0.390 53.541 53.050 0.168 0.000 0.710 137 N CB -1.505 37.045 38.487 0.105 0.000 0.993 137 N HN 0.217 nan 8.380 nan 0.000 0.547 138 V N 0.609 120.663 119.914 0.233 0.000 2.488 138 V HA 0.187 4.307 4.120 -0.000 0.000 0.277 138 V C 0.367 176.694 176.094 0.389 0.000 1.046 138 V CA -0.517 61.946 62.300 0.272 0.000 0.986 138 V CB 0.879 32.858 31.823 0.261 0.000 0.989 138 V HN 0.356 nan 8.190 nan 0.000 0.475 139 W N 6.766 128.155 121.300 0.147 0.000 2.294 139 W HA 0.618 5.278 4.660 -0.000 0.000 0.314 139 W C -0.894 175.707 176.519 0.137 0.000 1.044 139 W CA -1.374 56.062 57.345 0.152 0.000 1.284 139 W CB 1.101 30.620 29.460 0.097 0.000 1.231 139 W HN 0.334 nan 8.180 nan 0.000 0.419 140 V N 7.835 127.963 119.914 0.356 0.000 2.364 140 V HA 0.545 4.665 4.120 -0.000 0.000 0.272 140 V C 1.067 177.127 176.094 -0.056 0.000 1.036 140 V CA -0.544 61.752 62.300 -0.007 0.000 0.880 140 V CB 0.398 32.128 31.823 -0.154 0.000 0.991 140 V HN 0.691 nan 8.190 nan 0.000 0.460 141 G N 3.338 111.937 108.800 -0.334 0.000 2.634 141 G HA2 0.456 4.416 3.960 -0.000 0.000 0.255 141 G HA3 0.456 4.416 3.960 -0.000 0.000 0.255 141 G C 0.579 175.451 174.900 -0.046 0.000 1.205 141 G CA -0.051 44.922 45.100 -0.212 0.000 0.884 141 G HN 1.055 nan 8.290 nan 0.000 0.549 142 G N -1.476 107.346 108.800 0.037 0.000 2.305 142 G HA2 0.496 4.456 3.960 -0.000 0.000 0.243 142 G HA3 0.496 4.456 3.960 -0.000 0.000 0.243 142 G C 1.299 176.196 174.900 -0.006 0.000 1.288 142 G CA 0.755 45.889 45.100 0.056 0.000 0.901 142 G HN 1.988 nan 8.290 nan 0.000 0.516 143 G N 0.612 109.406 108.800 -0.008 0.000 2.168 143 G HA2 0.100 4.060 3.960 -0.000 0.000 0.263 143 G HA3 0.100 4.060 3.960 -0.000 0.000 0.263 143 G C 0.817 175.652 174.900 -0.109 0.000 0.977 143 G CA 0.795 45.858 45.100 -0.061 0.000 0.659 143 G HN 1.948 nan 8.290 nan 0.000 0.533 144 A N -0.636 122.113 122.820 -0.119 0.000 2.406 144 A HA 0.684 5.004 4.320 -0.000 0.000 0.243 144 A C 0.406 177.883 177.584 -0.179 0.000 1.082 144 A CA 0.420 52.368 52.037 -0.148 0.000 0.786 144 A CB 0.397 19.293 19.000 -0.172 0.000 1.029 144 A HN 0.879 nan 8.150 nan 0.000 0.495 145 I N 1.545 122.012 120.570 -0.172 0.000 2.466 145 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 145 I C -1.045 174.960 176.117 -0.186 0.000 1.026 145 I CA -0.503 60.670 61.300 -0.213 0.000 1.078 145 I CB 1.783 39.704 38.000 -0.132 0.000 1.249 145 I HN 0.332 nan 8.210 nan 0.000 0.429 146 I N 5.619 126.044 120.570 -0.242 0.000 2.354 146 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 146 I C 0.192 176.251 176.117 -0.097 0.000 1.007 146 I CA -0.660 60.553 61.300 -0.144 0.000 1.167 146 I CB 0.331 38.250 38.000 -0.134 0.000 1.320 146 I HN 0.508 nan 8.210 nan 0.000 0.458 147 N N 7.426 126.122 118.700 -0.006 0.000 2.354 147 N HA 0.295 5.035 4.740 -0.000 0.000 0.246 147 N C -2.375 173.179 175.510 0.073 0.000 1.285 147 N CA -1.289 51.810 53.050 0.082 0.000 0.925 147 N CB 0.354 38.888 38.487 0.078 0.000 1.174 147 N HN 0.219 nan 8.380 nan 0.000 0.478 148 P HA 0.066 nan 4.420 nan 0.000 0.266 148 P C 0.638 177.968 177.300 0.050 0.000 1.195 148 P CA 0.721 63.856 63.100 0.059 0.000 0.768 148 P CB 0.327 32.035 31.700 0.014 0.000 0.838 149 G N 0.928 109.759 108.800 0.052 0.000 2.179 149 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.260 149 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.260 149 G C 0.170 175.099 174.900 0.047 0.000 0.977 149 G CA -0.133 45.000 45.100 0.055 0.000 0.641 149 G HN 0.529 nan 8.290 nan 0.000 0.533 150 V N 1.186 121.125 119.914 0.042 0.000 2.686 150 V HA 0.595 4.715 4.120 -0.000 0.000 0.295 150 V C 0.653 176.770 176.094 0.038 0.000 1.055 150 V CA 0.402 62.723 62.300 0.034 0.000 1.050 150 V CB 1.684 33.521 31.823 0.023 0.000 0.984 150 V HN 0.395 nan 8.190 nan 0.000 0.482 151 S N 4.840 120.561 115.700 0.036 0.000 2.513 151 S HA 0.730 5.200 4.470 -0.000 0.000 0.299 151 S C -0.650 173.974 174.600 0.040 0.000 1.087 151 S CA -0.473 57.751 58.200 0.041 0.000 1.012 151 S CB 1.552 64.776 63.200 0.039 0.000 1.044 151 S HN 0.501 nan 8.310 nan 0.000 0.485 152 I N 2.048 122.648 120.570 0.051 0.000 2.478 152 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 152 I C 0.799 176.954 176.117 0.063 0.000 1.042 152 I CA -0.668 60.663 61.300 0.053 0.000 1.067 152 I CB 1.793 39.831 38.000 0.063 0.000 1.233 152 I HN 0.757 nan 8.210 nan 0.000 0.431 153 G N 4.009 112.841 108.800 0.054 0.000 2.621 153 G HA2 0.185 4.145 3.960 -0.000 0.000 0.271 153 G HA3 0.185 4.145 3.960 -0.000 0.000 0.271 153 G C -0.408 174.534 174.900 0.069 0.000 1.236 153 G CA -0.405 44.728 45.100 0.055 0.000 0.958 153 G HN 0.528 nan 8.290 nan 0.000 0.512 154 D N 0.323 120.762 120.400 0.066 0.000 2.372 154 D HA 0.087 4.727 4.640 -0.000 0.000 0.243 154 D C 0.678 177.025 176.300 0.078 0.000 1.121 154 D CA 0.164 54.210 54.000 0.076 0.000 0.898 154 D CB 0.516 41.354 40.800 0.063 0.000 1.202 154 D HN 0.458 nan 8.370 nan 0.000 0.428 155 N N -1.165 117.593 118.700 0.096 0.000 2.741 155 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 155 N C -0.288 175.285 175.510 0.105 0.000 1.112 155 N CA 0.898 54.008 53.050 0.099 0.000 0.750 155 N CB -1.435 37.095 38.487 0.072 0.000 1.119 155 N HN 0.500 nan 8.380 nan 0.000 0.561 156 A N 0.243 123.126 122.820 0.105 0.000 2.322 156 A HA 0.595 4.915 4.320 -0.000 0.000 0.269 156 A C 0.491 178.136 177.584 0.101 0.000 1.094 156 A CA -0.188 51.899 52.037 0.083 0.000 0.807 156 A CB 1.097 20.134 19.000 0.062 0.000 1.047 156 A HN 0.074 nan 8.150 nan 0.000 0.487 157 V N 3.760 123.699 119.914 0.042 0.000 2.407 157 V HA 0.248 4.368 4.120 -0.000 0.000 0.291 157 V C -0.715 175.286 176.094 -0.155 0.000 1.018 157 V CA -0.508 61.770 62.300 -0.037 0.000 0.842 157 V CB 1.266 33.074 31.823 -0.025 0.000 0.996 157 V HN 0.664 nan 8.190 nan 0.000 0.426 158 I N 4.428 124.869 120.570 -0.216 0.000 2.312 158 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 158 I C 0.921 176.828 176.117 -0.349 0.000 1.031 158 I CA -0.272 60.895 61.300 -0.222 0.000 1.293 158 I CB 0.919 38.815 38.000 -0.173 0.000 1.403 158 I HN 0.669 nan 8.210 nan 0.000 0.484 159 A N 5.467 128.120 122.820 -0.278 0.000 2.425 159 A HA 0.347 4.667 4.320 -0.000 0.000 0.242 159 A C 0.838 178.288 177.584 -0.223 0.000 1.077 159 A CA -0.308 51.559 52.037 -0.283 0.000 0.781 159 A CB 0.023 18.916 19.000 -0.178 0.000 1.020 159 A HN 0.853 nan 8.150 nan 0.000 0.494 160 S N 0.724 116.310 115.700 -0.191 0.000 2.558 160 S HA 0.386 4.856 4.470 -0.000 0.000 0.293 160 S C 1.257 175.803 174.600 -0.090 0.000 1.292 160 S CA 0.196 58.328 58.200 -0.114 0.000 1.063 160 S CB 0.299 63.465 63.200 -0.057 0.000 0.831 160 S HN 2.564 nan 8.310 nan 0.000 0.499 161 G N 1.198 109.950 108.800 -0.081 0.000 2.184 161 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.264 161 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.264 161 G C 0.323 175.177 174.900 -0.076 0.000 0.975 161 G CA 0.095 45.153 45.100 -0.071 0.000 0.642 161 G HN 1.747 nan 8.290 nan 0.000 0.536 162 A N -0.247 122.517 122.820 -0.093 0.000 2.440 162 A HA 0.605 4.925 4.320 -0.000 0.000 0.251 162 A C 0.515 178.051 177.584 -0.080 0.000 1.089 162 A CA 0.446 52.433 52.037 -0.085 0.000 0.779 162 A CB 0.942 19.882 19.000 -0.099 0.000 1.022 162 A HN 1.127 nan 8.150 nan 0.000 0.492 163 V N 4.582 124.462 119.914 -0.058 0.000 2.288 163 V HA 0.141 4.261 4.120 -0.000 0.000 0.266 163 V C -0.012 176.060 176.094 -0.037 0.000 1.048 163 V CA -0.404 61.869 62.300 -0.045 0.000 0.842 163 V CB 0.826 32.634 31.823 -0.024 0.000 1.064 163 V HN 0.576 nan 8.190 nan 0.000 0.472 164 V N 5.165 125.050 119.914 -0.047 0.000 2.370 164 V HA 0.102 4.222 4.120 -0.000 0.000 0.257 164 V C 1.520 177.607 176.094 -0.013 0.000 1.064 164 V CA 0.693 62.972 62.300 -0.035 0.000 0.975 164 V CB 0.640 32.434 31.823 -0.048 0.000 1.067 164 V HN 1.010 nan 8.190 nan 0.000 0.485 165 T N 1.334 115.887 114.554 -0.003 0.000 3.044 165 T HA 0.285 4.635 4.350 -0.000 0.000 0.250 165 T C 0.512 175.221 174.700 0.015 0.000 1.081 165 T CA 0.039 62.145 62.100 0.012 0.000 1.040 165 T CB 0.276 69.151 68.868 0.012 0.000 0.962 165 T HN 0.547 nan 8.240 nan 0.000 0.506 166 K N 0.822 121.228 120.400 0.010 0.000 2.480 166 K HA 0.512 4.832 4.320 -0.000 0.000 0.258 166 K C -1.510 175.098 176.600 0.013 0.000 0.990 166 K CA -1.120 55.176 56.287 0.014 0.000 0.857 166 K CB 1.239 33.746 32.500 0.012 0.000 1.384 166 K HN -0.090 nan 8.250 nan 0.000 0.446 167 D N 0.782 121.193 120.400 0.018 0.000 2.390 167 D HA 0.103 4.743 4.640 -0.000 0.000 0.236 167 D C -0.676 175.633 176.300 0.015 0.000 1.189 167 D CA 0.196 54.208 54.000 0.019 0.000 0.887 167 D CB 0.631 41.445 40.800 0.023 0.000 1.198 167 D HN 0.009 nan 8.370 nan 0.000 0.444 168 V N 3.063 122.988 119.914 0.018 0.000 2.483 168 V HA 0.326 4.446 4.120 -0.000 0.000 0.297 168 V C -2.121 173.986 176.094 0.023 0.000 1.027 168 V CA -1.524 60.785 62.300 0.015 0.000 0.855 168 V CB 1.932 33.761 31.823 0.011 0.000 0.995 168 V HN 0.457 nan 8.190 nan 0.000 0.424 169 P HA 0.195 nan 4.420 nan 0.000 0.275 169 P C -0.319 176.999 177.300 0.029 0.000 1.266 169 P CA -0.527 62.587 63.100 0.024 0.000 0.793 169 P CB 0.465 32.177 31.700 0.019 0.000 1.074 170 N N 1.508 120.227 118.700 0.032 0.000 2.453 170 N HA -0.024 4.716 4.740 -0.000 0.000 0.253 170 N C 0.169 175.700 175.510 0.035 0.000 1.252 170 N CA 0.117 53.189 53.050 0.038 0.000 0.917 170 N CB -0.202 38.306 38.487 0.035 0.000 1.117 170 N HN 0.447 nan 8.380 nan 0.000 0.442 171 N N -1.235 117.491 118.700 0.043 0.000 2.725 171 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 171 N C -0.582 174.948 175.510 0.033 0.000 1.103 171 N CA 0.610 53.684 53.050 0.040 0.000 0.707 171 N CB -1.359 37.148 38.487 0.034 0.000 1.043 171 N HN 0.429 nan 8.380 nan 0.000 0.553 172 V N -3.421 116.511 119.914 0.029 0.000 2.815 172 V HA 0.734 4.854 4.120 -0.000 0.000 0.314 172 V C 0.684 176.785 176.094 0.011 0.000 1.064 172 V CA -0.908 61.402 62.300 0.018 0.000 0.952 172 V CB 2.446 34.275 31.823 0.010 0.000 1.020 172 V HN -0.109 nan 8.190 nan 0.000 0.439 173 V N 4.389 124.302 119.914 -0.002 0.000 2.465 173 V HA 0.596 4.716 4.120 -0.000 0.000 0.279 173 V C 0.346 176.417 176.094 -0.039 0.000 1.045 173 V CA 0.082 62.364 62.300 -0.031 0.000 0.938 173 V CB 1.229 33.031 31.823 -0.034 0.000 0.986 173 V HN 1.101 nan 8.190 nan 0.000 0.467 174 V N 2.446 122.325 119.914 -0.058 0.000 2.864 174 V HA 1.132 5.252 4.120 -0.000 0.000 0.314 174 V C -0.010 176.039 176.094 -0.076 0.000 1.073 174 V CA -0.078 62.190 62.300 -0.053 0.000 0.956 174 V CB 1.787 33.585 31.823 -0.041 0.000 1.023 174 V HN 1.081 nan 8.190 nan 0.000 0.435 175 G N 0.184 108.947 108.800 -0.061 0.000 2.646 175 G HA2 0.879 4.839 3.960 -0.000 0.000 0.291 175 G HA3 0.879 4.839 3.960 -0.000 0.000 0.291 175 G C -0.200 174.670 174.900 -0.049 0.000 1.445 175 G CA 0.095 45.155 45.100 -0.067 0.000 0.814 175 G HN 2.380 nan 8.290 nan 0.000 0.495 176 G N -0.583 108.187 108.800 -0.049 0.000 2.566 176 G HA2 0.210 4.170 3.960 -0.000 0.000 0.599 176 G HA3 0.210 4.170 3.960 -0.000 0.000 0.599 176 G C -0.623 174.256 174.900 -0.035 0.000 1.292 176 G CA -0.043 45.035 45.100 -0.037 0.000 0.922 176 G HN 1.494 nan 8.290 nan 0.000 0.514 177 N N 0.851 119.535 118.700 -0.026 0.000 2.653 177 N HA 0.483 5.223 4.740 -0.000 0.000 0.261 177 N C -2.297 173.205 175.510 -0.015 0.000 1.216 177 N CA -0.962 52.075 53.050 -0.022 0.000 0.784 177 N CB 1.385 39.858 38.487 -0.023 0.000 1.327 177 N HN 0.648 nan 8.380 nan 0.000 0.539 178 P HA 0.254 nan 4.420 nan 0.000 0.275 178 P C -0.427 176.863 177.300 -0.017 0.000 1.228 178 P CA -0.411 62.682 63.100 -0.012 0.000 0.786 178 P CB 1.236 32.932 31.700 -0.005 0.000 0.927 179 A N 2.863 125.669 122.820 -0.023 0.000 2.445 179 A HA 0.346 4.666 4.320 -0.000 0.000 0.242 179 A C 0.279 177.850 177.584 -0.022 0.000 1.075 179 A CA 0.157 52.177 52.037 -0.030 0.000 0.777 179 A CB 0.010 18.986 19.000 -0.040 0.000 1.013 179 A HN 0.612 nan 8.150 nan 0.000 0.493 180 K N 0.367 120.753 120.400 -0.023 0.000 2.509 180 K HA 0.508 4.828 4.320 -0.000 0.000 0.266 180 K C -1.210 175.379 176.600 -0.019 0.000 0.987 180 K CA -0.926 55.352 56.287 -0.016 0.000 0.868 180 K CB 2.187 34.679 32.500 -0.013 0.000 1.421 180 K HN 0.433 nan 8.250 nan 0.000 0.444 181 V N 3.412 123.319 119.914 -0.013 0.000 2.599 181 V HA 0.008 4.128 4.120 -0.000 0.000 0.300 181 V C 1.133 177.220 176.094 -0.013 0.000 1.034 181 V CA 0.532 62.825 62.300 -0.012 0.000 1.115 181 V CB 0.168 31.988 31.823 -0.005 0.000 0.934 181 V HN 0.768 nan 8.190 nan 0.000 0.485 182 I N 0.854 121.414 120.570 -0.016 0.000 4.338 182 I HA 0.544 4.714 4.170 -0.000 0.000 0.329 182 I C 0.244 176.356 176.117 -0.009 0.000 1.378 182 I CA -0.041 61.250 61.300 -0.014 0.000 1.170 182 I CB 0.335 38.321 38.000 -0.023 0.000 1.206 182 I HN 0.632 nan 8.210 nan 0.000 0.432 183 K N 0.676 121.073 120.400 -0.006 0.000 2.639 183 K HA 0.374 4.694 4.320 -0.000 0.000 0.279 183 K C -1.550 175.053 176.600 0.006 0.000 0.976 183 K CA -0.379 55.909 56.287 0.001 0.000 0.861 183 K CB 2.290 34.792 32.500 0.003 0.000 1.436 183 K HN -0.036 nan 8.250 nan 0.000 0.400 184 T N 3.185 117.746 114.554 0.011 0.000 2.779 184 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 184 T C -0.178 174.534 174.700 0.021 0.000 0.987 184 T CA -0.589 61.521 62.100 0.015 0.000 0.966 184 T CB 0.369 69.245 68.868 0.014 0.000 0.933 184 T HN 0.348 nan 8.240 nan 0.000 0.442 185 I N 3.570 124.156 120.570 0.027 0.000 2.396 185 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 185 I C 0.088 176.222 176.117 0.028 0.000 1.056 185 I CA -0.593 60.727 61.300 0.034 0.000 1.365 185 I CB 0.644 38.672 38.000 0.047 0.000 1.407 185 I HN 0.592 nan 8.210 nan 0.000 0.509 186 E N 7.264 127.479 120.200 0.025 0.000 1.986 186 E HA 0.262 4.612 4.350 -0.000 0.000 0.264 186 E C -0.051 176.560 176.600 0.018 0.000 1.023 186 E CA -0.458 55.954 56.400 0.019 0.000 0.834 186 E CB 0.265 29.974 29.700 0.016 0.000 1.111 186 E HN 0.492 nan 8.360 nan 0.000 0.417 187 E N 0.000 120.211 120.200 0.019 0.000 2.725 187 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 187 E CA 0.000 56.410 56.400 0.016 0.000 0.976 187 E CB 0.000 29.707 29.700 0.011 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440