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 2hrk_1_A DATA FIRST_RESID 20 DATA SEQUENCE PSTLTINGKA PIVAYAELIA ARIVNALAPN SIAIKLVDDK KAPAAKLDDA DATA SEQUENCE TEDVFNKITS KFAAIFDNGD KEQVAKWVNL AQKELVIKNF AKLSQSLETL DATA SEQUENCE DSQLNLRTFI LGGLKYSAAD VACWGALRSN GMCGSIIKNK VDVNVSRWYT DATA SEQUENCE LLEMDPIFGE AHDFLSKSLL ELKKSAN 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.344 177.300 0.073 0.000 1.155 20 P CA 0.000 63.146 63.100 0.077 0.000 0.800 20 P CB 0.000 31.731 31.700 0.052 0.000 0.726 21 S N 0.433 116.199 115.700 0.109 0.000 2.645 21 S HA 0.732 5.234 4.470 0.053 0.000 0.266 21 S C 0.032 174.674 174.600 0.070 0.000 1.258 21 S CA -0.230 58.024 58.200 0.090 0.000 0.990 21 S CB 0.867 64.145 63.200 0.129 0.000 0.967 21 S HN 0.551 nan 8.310 nan 0.000 0.556 22 T N 2.009 116.597 114.554 0.056 0.000 2.840 22 T HA 0.456 4.838 4.350 0.053 0.000 0.287 22 T C -1.138 173.590 174.700 0.046 0.000 0.991 22 T CA -0.443 61.684 62.100 0.046 0.000 0.964 22 T CB 0.965 69.855 68.868 0.037 0.000 0.954 22 T HN 0.356 nan 8.240 nan 0.000 0.438 23 L N 3.799 125.050 121.223 0.046 0.000 2.287 23 L HA 0.628 5.000 4.340 0.053 0.000 0.287 23 L C -0.338 176.560 176.870 0.047 0.000 1.022 23 L CA 0.115 54.981 54.840 0.044 0.000 0.814 23 L CB 1.262 43.344 42.059 0.039 0.000 1.217 23 L HN 0.569 nan 8.230 nan 0.000 0.420 24 T N 6.453 121.031 114.554 0.039 0.000 2.758 24 T HA 0.579 4.961 4.350 0.053 0.000 0.285 24 T C -0.267 174.451 174.700 0.030 0.000 0.981 24 T CA -0.290 61.831 62.100 0.036 0.000 0.965 24 T CB 0.786 69.670 68.868 0.026 0.000 0.927 24 T HN 0.290 nan 8.240 nan 0.000 0.448 25 I N 3.657 124.245 120.570 0.031 0.000 2.441 25 I HA 0.379 4.581 4.170 0.053 0.000 0.295 25 I C 0.195 176.310 176.117 -0.002 0.000 0.994 25 I CA -1.038 60.270 61.300 0.013 0.000 1.144 25 I CB 1.610 39.622 38.000 0.020 0.000 1.314 25 I HN 0.518 nan 8.210 nan 0.000 0.445 26 N N 3.651 122.343 118.700 -0.013 0.000 2.426 26 N HA 0.307 5.079 4.740 0.053 0.000 0.257 26 N C 1.045 176.539 175.510 -0.027 0.000 1.002 26 N CA -0.156 52.886 53.050 -0.014 0.000 0.942 26 N CB 1.723 40.206 38.487 -0.006 0.000 1.112 26 N HN 0.764 nan 8.380 nan 0.000 0.499 27 G N 2.815 111.602 108.800 -0.022 0.000 2.509 27 G HA2 -0.146 3.846 3.960 0.053 0.000 0.218 27 G HA3 -0.146 3.846 3.960 0.053 0.000 0.218 27 G C 0.859 175.758 174.900 -0.001 0.000 1.124 27 G CA 0.529 45.618 45.100 -0.017 0.000 0.776 27 G HN 0.561 nan 8.290 nan 0.000 0.547 28 K N 0.563 120.963 120.400 0.000 0.000 2.397 28 K HA 0.368 4.720 4.320 0.053 0.000 0.202 28 K C 0.785 177.390 176.600 0.009 0.000 1.022 28 K CA -0.175 56.117 56.287 0.009 0.000 1.141 28 K CB 0.931 33.436 32.500 0.008 0.000 0.857 28 K HN 0.231 nan 8.250 nan 0.000 0.514 29 A N 2.488 125.309 122.820 0.003 0.000 2.477 29 A HA 0.159 4.511 4.320 0.053 0.000 0.246 29 A C -1.517 176.077 177.584 0.018 0.000 1.078 29 A CA -0.973 51.068 52.037 0.006 0.000 0.770 29 A CB 0.162 19.159 19.000 -0.005 0.000 1.011 29 A HN -0.017 nan 8.150 nan 0.000 0.494 30 P HA -0.075 nan 4.420 nan 0.000 0.217 30 P C -0.063 177.262 177.300 0.043 0.000 1.148 30 P CA 1.252 64.371 63.100 0.031 0.000 0.828 30 P CB 0.039 31.755 31.700 0.026 0.000 0.783 31 I N -0.653 119.941 120.570 0.039 0.000 2.437 31 I HA 0.134 4.336 4.170 0.053 0.000 0.279 31 I C -0.309 175.825 176.117 0.029 0.000 1.028 31 I CA -1.015 60.319 61.300 0.056 0.000 1.142 31 I CB 1.904 39.936 38.000 0.053 0.000 1.266 31 I HN -0.376 nan 8.210 nan 0.000 0.461 32 V N 5.066 124.987 119.914 0.013 0.000 2.655 32 V HA 0.087 4.239 4.120 0.053 0.000 0.300 32 V C 1.148 177.121 176.094 -0.202 0.000 1.044 32 V CA -0.200 62.000 62.300 -0.167 0.000 1.095 32 V CB 1.397 32.997 31.823 -0.373 0.000 0.952 32 V HN 0.849 nan 8.190 nan 0.000 0.485 33 A N 4.607 127.317 122.820 -0.183 0.000 3.077 33 A HA 0.254 4.606 4.320 0.053 0.000 0.255 33 A C 0.777 178.343 177.584 -0.029 0.000 1.728 33 A CA -0.129 51.879 52.037 -0.048 0.000 1.383 33 A CB -0.821 18.178 19.000 -0.001 0.000 1.097 33 A HN 0.903 nan 8.150 nan 0.000 0.634 34 Y N 0.678 121.058 120.300 0.134 0.000 2.200 34 Y HA -0.204 4.388 4.550 0.071 0.000 0.290 34 Y C 2.649 178.650 175.900 0.169 0.000 1.137 34 Y CA 1.704 59.905 58.100 0.168 0.000 1.163 34 Y CB -0.145 38.442 38.460 0.213 0.000 0.988 34 Y HN 0.594 nan 8.280 nan 0.000 0.518 35 A N 0.365 123.374 122.820 0.314 0.000 1.908 35 A HA -0.247 4.105 4.320 0.053 0.000 0.218 35 A C 1.920 179.715 177.584 0.352 0.000 1.181 35 A CA 2.138 54.333 52.037 0.263 0.000 0.627 35 A CB -0.593 18.433 19.000 0.043 0.000 0.818 35 A HN 0.427 nan 8.150 nan 0.000 0.445 36 E N -0.581 119.798 120.200 0.299 0.000 2.072 36 E HA -0.116 4.266 4.350 0.053 0.000 0.191 36 E C 1.890 178.562 176.600 0.120 0.000 0.985 36 E CA 1.027 57.575 56.400 0.247 0.000 0.801 36 E CB -0.371 29.430 29.700 0.169 0.000 0.750 36 E HN 0.516 nan 8.360 nan 0.000 0.452 37 L N 0.693 121.975 121.223 0.098 0.000 1.989 37 L HA -0.139 4.233 4.340 0.053 0.000 0.211 37 L C 1.952 178.810 176.870 -0.020 0.000 1.071 37 L CA 1.693 56.557 54.840 0.040 0.000 0.749 37 L CB -0.390 41.717 42.059 0.080 0.000 0.890 37 L HN 0.146 nan 8.230 nan 0.000 0.431 38 I N -0.350 120.223 120.570 0.005 0.000 2.226 38 I HA -0.280 3.922 4.170 0.053 0.000 0.245 38 I C 2.638 178.679 176.117 -0.127 0.000 1.100 38 I CA 1.106 62.310 61.300 -0.160 0.000 1.374 38 I CB -0.738 37.075 38.000 -0.311 0.000 1.057 38 I HN 0.387 nan 8.210 nan 0.000 0.413 39 A N 0.989 123.825 122.820 0.028 0.000 1.892 39 A HA -0.277 4.075 4.320 0.053 0.000 0.218 39 A C 2.558 180.163 177.584 0.034 0.000 1.188 39 A CA 2.304 54.392 52.037 0.085 0.000 0.631 39 A CB -0.997 17.932 19.000 -0.119 0.000 0.822 39 A HN 0.453 nan 8.150 nan 0.000 0.447 40 A N -0.501 122.287 122.820 -0.053 0.000 1.902 40 A HA -0.174 4.178 4.320 0.053 0.000 0.217 40 A C 2.236 179.711 177.584 -0.182 0.000 1.181 40 A CA 1.659 53.623 52.037 -0.121 0.000 0.623 40 A CB -0.460 18.479 19.000 -0.101 0.000 0.818 40 A HN 0.572 nan 8.150 nan 0.000 0.443 41 R N -0.600 119.781 120.500 -0.199 0.000 2.096 41 R HA -0.027 4.345 4.340 0.053 0.000 0.235 41 R C 1.967 178.147 176.300 -0.200 0.000 1.127 41 R CA 1.487 57.442 56.100 -0.241 0.000 0.968 41 R CB -0.487 29.647 30.300 -0.277 0.000 0.861 41 R HN 0.584 nan 8.270 nan 0.000 0.440 42 I N 0.010 120.481 120.570 -0.165 0.000 2.127 42 I HA -0.301 3.901 4.170 0.053 0.000 0.241 42 I C 2.233 178.224 176.117 -0.209 0.000 1.075 42 I CA 1.314 62.528 61.300 -0.144 0.000 1.334 42 I CB -0.364 37.599 38.000 -0.063 0.000 1.040 42 I HN -0.031 nan 8.210 nan 0.000 0.405 43 V N 1.213 120.984 119.914 -0.238 0.000 2.282 43 V HA -0.320 3.832 4.120 0.053 0.000 0.249 43 V C 2.173 178.066 176.094 -0.335 0.000 1.057 43 V CA 2.149 64.213 62.300 -0.393 0.000 1.032 43 V CB -0.862 30.544 31.823 -0.696 0.000 0.645 43 V HN 0.461 nan 8.190 nan 0.000 0.447 44 N N 0.133 118.668 118.700 -0.275 0.000 2.244 44 N HA -0.079 4.693 4.740 0.053 0.000 0.183 44 N C 1.834 177.250 175.510 -0.157 0.000 1.016 44 N CA 1.515 54.443 53.050 -0.204 0.000 0.866 44 N CB -0.430 37.948 38.487 -0.182 0.000 0.980 44 N HN 0.511 nan 8.380 nan 0.000 0.430 45 A N 0.784 123.510 122.820 -0.156 0.000 1.902 45 A HA -0.021 4.331 4.320 0.053 0.000 0.217 45 A C 2.252 179.769 177.584 -0.111 0.000 1.181 45 A CA 0.909 52.874 52.037 -0.119 0.000 0.623 45 A CB -0.501 18.434 19.000 -0.109 0.000 0.818 45 A HN 0.222 nan 8.150 nan 0.000 0.443 46 L N -1.873 119.267 121.223 -0.139 0.000 2.375 46 L HA 0.202 4.573 4.340 0.053 0.000 0.215 46 L C 1.065 177.871 176.870 -0.107 0.000 1.108 46 L CA 0.634 55.399 54.840 -0.126 0.000 0.830 46 L CB -0.012 41.951 42.059 -0.161 0.000 0.959 46 L HN 0.373 nan 8.230 nan 0.000 0.457 47 A N 0.097 122.843 122.820 -0.123 0.000 2.984 47 A HA 0.524 4.876 4.320 0.053 0.000 0.320 47 A C -2.589 174.941 177.584 -0.090 0.000 1.142 47 A CA -1.106 50.878 52.037 -0.089 0.000 0.772 47 A CB 0.110 19.065 19.000 -0.075 0.000 1.195 47 A HN -0.154 nan 8.150 nan 0.000 0.459 48 P HA 0.034 nan 4.420 nan 0.000 0.264 48 P C 0.199 177.475 177.300 -0.040 0.000 1.179 48 P CA 0.800 63.866 63.100 -0.057 0.000 0.763 48 P CB 0.304 31.981 31.700 -0.039 0.000 0.806 49 N N -0.428 118.248 118.700 -0.040 0.000 2.741 49 N HA -0.162 4.610 4.740 0.053 0.000 0.251 49 N C 0.648 176.156 175.510 -0.003 0.000 1.112 49 N CA 1.190 54.230 53.050 -0.017 0.000 0.750 49 N CB -1.857 36.629 38.487 -0.002 0.000 1.119 49 N HN 0.306 nan 8.380 nan 0.000 0.561 50 S N -0.231 115.451 115.700 -0.031 0.000 2.395 50 S HA 0.160 4.662 4.470 0.053 0.000 0.225 50 S C 0.941 175.569 174.600 0.047 0.000 1.027 50 S CA 0.513 58.724 58.200 0.017 0.000 0.965 50 S CB 0.501 63.629 63.200 -0.120 0.000 0.812 50 S HN 0.374 nan 8.310 nan 0.000 0.482 51 I N 0.939 121.490 120.570 -0.032 0.000 2.478 51 I HA 0.435 4.637 4.170 0.053 0.000 0.287 51 I C -0.575 175.538 176.117 -0.007 0.000 1.042 51 I CA -0.816 60.483 61.300 -0.001 0.000 1.067 51 I CB 1.795 39.766 38.000 -0.047 0.000 1.233 51 I HN 0.001 nan 8.210 nan 0.000 0.431 52 A N 7.899 130.733 122.820 0.024 0.000 2.354 52 A HA 0.649 5.001 4.320 0.053 0.000 0.281 52 A C -0.266 177.346 177.584 0.047 0.000 1.174 52 A CA -0.143 51.915 52.037 0.034 0.000 0.828 52 A CB -0.047 18.976 19.000 0.039 0.000 1.099 52 A HN 0.685 nan 8.150 nan 0.000 0.516 53 I N 3.046 123.660 120.570 0.073 0.000 2.321 53 I HA 0.284 4.486 4.170 0.053 0.000 0.291 53 I C 0.265 176.475 176.117 0.155 0.000 0.998 53 I CA -0.138 61.232 61.300 0.117 0.000 1.227 53 I CB 1.298 39.380 38.000 0.136 0.000 1.368 53 I HN 0.589 nan 8.210 nan 0.000 0.466 54 K N 5.844 126.306 120.400 0.104 0.000 2.259 54 K HA 0.665 5.017 4.320 0.053 0.000 0.249 54 K C -1.312 175.319 176.600 0.053 0.000 0.942 54 K CA -0.951 55.376 56.287 0.067 0.000 0.816 54 K CB 2.569 35.094 32.500 0.042 0.000 1.155 54 K HN 0.284 nan 8.250 nan 0.000 0.428 55 L N 2.262 123.494 121.223 0.016 0.000 2.325 55 L HA 0.469 4.841 4.340 0.053 0.000 0.278 55 L C -0.453 176.412 176.870 -0.009 0.000 1.023 55 L CA -0.614 54.224 54.840 -0.004 0.000 0.811 55 L CB 1.835 43.868 42.059 -0.044 0.000 1.249 55 L HN 0.426 nan 8.230 nan 0.000 0.431 56 V N -1.582 118.328 119.914 -0.007 0.000 3.113 56 V HA 0.777 4.929 4.120 0.053 0.000 0.316 56 V C -1.193 174.895 176.094 -0.011 0.000 1.125 56 V CA -0.609 61.687 62.300 -0.007 0.000 1.026 56 V CB 2.172 33.995 31.823 -0.001 0.000 1.080 56 V HN 0.681 nan 8.190 nan 0.000 0.444 57 D N 0.906 121.301 120.400 -0.008 0.000 2.846 57 D HA 0.422 5.094 4.640 0.053 0.000 0.279 57 D C -1.536 174.763 176.300 -0.003 0.000 1.222 57 D CA 0.182 54.178 54.000 -0.007 0.000 0.769 57 D CB 0.423 41.216 40.800 -0.011 0.000 1.299 57 D HN 0.916 nan 8.370 nan 0.000 0.537 58 D N 0.563 120.962 120.400 -0.000 0.000 2.970 58 D HA 0.126 4.798 4.640 0.053 0.000 0.230 58 D C 0.786 177.088 176.300 0.004 0.000 1.276 58 D CA -0.570 53.431 54.000 0.002 0.000 0.910 58 D CB 1.643 42.444 40.800 0.002 0.000 1.590 58 D HN 0.031 nan 8.370 nan 0.000 0.551 59 K N 2.857 123.260 120.400 0.005 0.000 2.288 59 K HA 0.027 4.379 4.320 0.053 0.000 0.201 59 K C 0.826 177.430 176.600 0.007 0.000 1.048 59 K CA 1.251 57.542 56.287 0.007 0.000 0.956 59 K CB 0.130 32.634 32.500 0.007 0.000 0.746 59 K HN 0.267 nan 8.250 nan 0.000 0.461 60 K N 0.313 120.716 120.400 0.006 0.000 2.400 60 K HA 0.193 4.545 4.320 0.053 0.000 0.194 60 K C 0.230 176.834 176.600 0.006 0.000 1.033 60 K CA 0.284 56.575 56.287 0.006 0.000 1.021 60 K CB 0.307 32.810 32.500 0.005 0.000 0.808 60 K HN 0.265 nan 8.250 nan 0.000 0.505 61 A N 3.302 126.125 122.820 0.006 0.000 2.351 61 A HA 0.275 4.627 4.320 0.053 0.000 0.257 61 A C -2.207 175.382 177.584 0.008 0.000 1.087 61 A CA -1.344 50.697 52.037 0.007 0.000 0.798 61 A CB -0.097 18.906 19.000 0.005 0.000 1.033 61 A HN -0.032 nan 8.150 nan 0.000 0.488 62 P HA 0.178 nan 4.420 nan 0.000 0.272 62 P C 0.731 178.037 177.300 0.010 0.000 1.230 62 P CA 0.453 63.560 63.100 0.012 0.000 0.788 62 P CB 0.893 32.602 31.700 0.015 0.000 0.949 63 A N 2.053 124.880 122.820 0.011 0.000 1.940 63 A HA 0.184 4.536 4.320 0.053 0.000 0.219 63 A C 1.131 178.719 177.584 0.007 0.000 1.176 63 A CA 1.891 53.931 52.037 0.006 0.000 0.631 63 A CB -0.821 18.184 19.000 0.010 0.000 0.814 63 A HN 0.802 nan 8.150 nan 0.000 0.446 64 A N -1.573 121.258 122.820 0.019 0.000 2.574 64 A HA 0.666 5.018 4.320 0.053 0.000 0.297 64 A C -0.617 176.985 177.584 0.030 0.000 1.062 64 A CA -0.480 51.574 52.037 0.027 0.000 0.686 64 A CB 1.100 20.124 19.000 0.040 0.000 1.285 64 A HN 0.228 nan 8.150 nan 0.000 0.403 65 K N 1.702 122.120 120.400 0.030 0.000 2.565 65 K HA 0.533 4.885 4.320 0.053 0.000 0.249 65 K C -2.185 174.434 176.600 0.032 0.000 0.958 65 K CA -0.609 55.695 56.287 0.029 0.000 0.806 65 K CB 1.499 34.012 32.500 0.023 0.000 1.194 65 K HN 0.609 nan 8.250 nan 0.000 0.434 66 L N 5.713 126.955 121.223 0.032 0.000 2.264 66 L HA 0.301 4.673 4.340 0.053 0.000 0.287 66 L C 0.033 176.920 176.870 0.028 0.000 1.039 66 L CA 0.740 55.601 54.840 0.035 0.000 0.829 66 L CB 0.441 42.522 42.059 0.037 0.000 1.211 66 L HN 0.912 nan 8.230 nan 0.000 0.427 67 D N 2.016 122.434 120.400 0.029 0.000 4.541 67 D HA -0.346 4.326 4.640 0.053 0.000 0.226 67 D C 0.613 176.924 176.300 0.018 0.000 0.548 67 D CA 2.044 56.058 54.000 0.023 0.000 1.208 67 D CB -0.418 40.394 40.800 0.019 0.000 0.737 67 D HN 0.694 nan 8.370 nan 0.000 0.401 68 D N 1.028 121.436 120.400 0.014 0.000 2.423 68 D HA 0.338 5.010 4.640 0.053 0.000 0.212 68 D C -0.026 176.281 176.300 0.012 0.000 1.060 68 D CA 0.864 54.870 54.000 0.011 0.000 0.872 68 D CB 0.304 41.108 40.800 0.007 0.000 1.012 68 D HN 0.403 nan 8.370 nan 0.000 0.503 69 A N 0.036 122.864 122.820 0.014 0.000 2.289 69 A HA 0.474 4.826 4.320 0.053 0.000 0.298 69 A C 1.133 178.729 177.584 0.020 0.000 1.208 69 A CA -0.046 52.000 52.037 0.015 0.000 0.845 69 A CB 0.614 19.623 19.000 0.014 0.000 1.125 69 A HN 0.168 nan 8.150 nan 0.000 0.517 70 T N -0.482 114.084 114.554 0.020 0.000 3.022 70 T HA 0.222 4.604 4.350 0.053 0.000 0.250 70 T C 0.339 175.056 174.700 0.028 0.000 1.060 70 T CA 0.319 62.433 62.100 0.023 0.000 1.013 70 T CB -0.031 68.849 68.868 0.019 0.000 0.982 70 T HN 0.645 nan 8.240 nan 0.000 0.508 71 E N 1.376 121.592 120.200 0.026 0.000 2.191 71 E HA 0.329 4.711 4.350 0.053 0.000 0.274 71 E C -0.753 175.870 176.600 0.038 0.000 0.948 71 E CA -0.650 55.768 56.400 0.030 0.000 0.802 71 E CB 1.160 30.874 29.700 0.023 0.000 1.137 71 E HN 0.113 nan 8.360 nan 0.000 0.397 72 D N 1.379 121.809 120.400 0.050 0.000 2.772 72 D HA -0.169 4.503 4.640 0.053 0.000 0.233 72 D C 0.562 176.906 176.300 0.074 0.000 1.143 72 D CA 0.384 54.424 54.000 0.066 0.000 0.700 72 D CB -0.912 39.917 40.800 0.048 0.000 1.076 72 D HN 0.239 nan 8.370 nan 0.000 0.430 73 V N -0.408 119.556 119.914 0.083 0.000 2.343 73 V HA -0.229 3.923 4.120 0.053 0.000 0.247 73 V C 2.064 178.207 176.094 0.081 0.000 1.051 73 V CA 2.141 64.484 62.300 0.073 0.000 1.036 73 V CB -0.602 31.266 31.823 0.075 0.000 0.654 73 V HN 0.505 nan 8.190 nan 0.000 0.451 74 F N 1.834 121.780 119.950 -0.006 0.000 2.069 74 F HA -0.220 4.339 4.527 0.053 0.000 0.298 74 F C 2.413 178.173 175.800 -0.067 0.000 1.113 74 F CA 2.151 60.132 58.000 -0.031 0.000 1.214 74 F CB -0.414 38.580 39.000 -0.010 0.000 0.978 74 F HN 0.180 nan 8.300 nan 0.000 0.474 75 N N 0.711 119.464 118.700 0.088 0.000 2.223 75 N HA -0.167 4.605 4.740 0.053 0.000 0.185 75 N C 1.745 177.192 175.510 -0.106 0.000 1.016 75 N CA 1.321 54.355 53.050 -0.026 0.000 0.863 75 N CB -0.362 38.172 38.487 0.079 0.000 0.983 75 N HN 0.431 nan 8.380 nan 0.000 0.429 76 K N 0.557 120.920 120.400 -0.062 0.000 2.097 76 K HA 0.016 4.368 4.320 0.053 0.000 0.206 76 K C 2.045 178.596 176.600 -0.081 0.000 1.049 76 K CA 0.708 56.961 56.287 -0.057 0.000 0.933 76 K CB -0.003 32.485 32.500 -0.020 0.000 0.717 76 K HN 0.171 nan 8.250 nan 0.000 0.442 77 I N 0.883 121.381 120.570 -0.121 0.000 2.233 77 I HA -0.249 3.953 4.170 0.053 0.000 0.243 77 I C 2.613 178.667 176.117 -0.104 0.000 1.093 77 I CA 1.510 62.781 61.300 -0.049 0.000 1.380 77 I CB -0.676 37.244 38.000 -0.132 0.000 1.067 77 I HN 0.284 nan 8.210 nan 0.000 0.413 78 T N -1.475 112.774 114.554 -0.509 0.000 2.833 78 T HA -0.152 4.230 4.350 0.053 0.000 0.269 78 T C 1.973 176.597 174.700 -0.128 0.000 1.054 78 T CA 1.439 63.157 62.100 -0.636 0.000 1.135 78 T CB -0.662 67.656 68.868 -0.917 0.000 0.869 78 T HN 0.450 nan 8.240 nan 0.000 0.466 79 S N 1.448 117.079 115.700 -0.114 0.000 2.414 79 S HA 0.027 4.529 4.470 0.053 0.000 0.227 79 S C 2.083 176.638 174.600 -0.076 0.000 1.022 79 S CA 0.832 59.001 58.200 -0.053 0.000 0.958 79 S CB -0.422 62.746 63.200 -0.054 0.000 0.797 79 S HN 0.626 nan 8.310 nan 0.000 0.493 80 K N 0.603 120.917 120.400 -0.142 0.000 2.097 80 K HA 0.034 4.386 4.320 0.053 0.000 0.205 80 K C -0.280 176.009 176.600 -0.518 0.000 1.050 80 K CA 0.911 56.972 56.287 -0.377 0.000 0.938 80 K CB -0.162 32.000 32.500 -0.563 0.000 0.718 80 K HN 0.462 nan 8.250 nan 0.000 0.442 81 F N 0.465 120.458 119.950 0.073 0.000 2.578 81 F HA 0.345 4.905 4.527 0.055 0.000 0.314 81 F C 0.972 176.867 175.800 0.159 0.000 1.225 81 F CA -0.611 57.459 58.000 0.117 0.000 1.215 81 F CB 0.794 39.893 39.000 0.165 0.000 1.448 81 F HN 0.035 nan 8.300 nan 0.000 0.548 82 A N 0.841 123.754 122.820 0.155 0.000 1.972 82 A HA -0.048 4.304 4.320 0.053 0.000 0.219 82 A C 2.386 180.031 177.584 0.103 0.000 1.169 82 A CA 1.758 53.871 52.037 0.127 0.000 0.635 82 A CB -0.491 18.538 19.000 0.049 0.000 0.810 82 A HN 0.556 nan 8.150 nan 0.000 0.446 83 A N -0.194 122.672 122.820 0.076 0.000 1.929 83 A HA 0.025 4.377 4.320 0.053 0.000 0.216 83 A C 2.083 179.653 177.584 -0.024 0.000 1.176 83 A CA 1.335 53.388 52.037 0.026 0.000 0.628 83 A CB -0.453 18.559 19.000 0.020 0.000 0.816 83 A HN 0.481 nan 8.150 nan 0.000 0.444 84 I N -1.866 118.678 120.570 -0.043 0.000 2.233 84 I HA -0.120 4.082 4.170 0.053 0.000 0.243 84 I C 0.207 176.078 176.117 -0.409 0.000 1.093 84 I CA 0.779 61.915 61.300 -0.273 0.000 1.380 84 I CB -0.133 37.629 38.000 -0.397 0.000 1.067 84 I HN 0.221 nan 8.210 nan 0.000 0.413 85 F N 2.155 122.119 119.950 0.023 0.000 2.467 85 F HA 0.078 4.636 4.527 0.051 0.000 0.349 85 F C 0.967 176.778 175.800 0.018 0.000 1.182 85 F CA -0.545 57.467 58.000 0.019 0.000 1.279 85 F CB -0.097 38.916 39.000 0.022 0.000 1.626 85 F HN 0.145 nan 8.300 nan 0.000 0.596 86 D N -0.979 119.472 120.400 0.085 0.000 2.417 86 D HA -0.019 4.653 4.640 0.053 0.000 0.207 86 D C 0.019 176.351 176.300 0.052 0.000 1.075 86 D CA 0.140 54.172 54.000 0.054 0.000 0.851 86 D CB -0.059 40.741 40.800 -0.000 0.000 0.976 86 D HN 0.301 nan 8.370 nan 0.000 0.505 87 N N 0.541 119.277 118.700 0.060 0.000 2.404 87 N HA 0.441 5.213 4.740 0.053 0.000 0.297 87 N C 0.479 176.045 175.510 0.092 0.000 1.163 87 N CA 0.044 53.123 53.050 0.048 0.000 0.864 87 N CB 1.391 39.876 38.487 -0.004 0.000 1.247 87 N HN 0.140 nan 8.380 nan 0.000 0.510 88 G N 0.609 109.459 108.800 0.084 0.000 3.399 88 G HA2 -0.147 3.845 3.960 0.053 0.000 0.685 88 G HA3 -0.147 3.845 3.960 0.053 0.000 0.685 88 G C -0.574 174.390 174.900 0.107 0.000 0.952 88 G CA -0.273 44.892 45.100 0.110 0.000 0.793 88 G HN 1.068 nan 8.290 nan 0.000 0.492 89 D N 2.035 122.492 120.400 0.095 0.000 2.982 89 D HA -0.037 4.635 4.640 0.053 0.000 0.222 89 D C 1.544 177.904 176.300 0.102 0.000 1.124 89 D CA 0.268 54.321 54.000 0.087 0.000 0.810 89 D CB 0.653 41.503 40.800 0.083 0.000 1.152 89 D HN 0.415 nan 8.370 nan 0.000 0.538 90 K N 3.137 123.589 120.400 0.087 0.000 2.103 90 K HA -0.170 4.181 4.320 0.053 0.000 0.207 90 K C 1.702 178.355 176.600 0.088 0.000 1.048 90 K CA 1.381 57.722 56.287 0.090 0.000 0.930 90 K CB -0.035 32.506 32.500 0.069 0.000 0.716 90 K HN 0.451 nan 8.250 nan 0.000 0.444 91 E N -0.120 120.122 120.200 0.071 0.000 2.072 91 E HA -0.174 4.208 4.350 0.053 0.000 0.191 91 E C 2.030 178.673 176.600 0.071 0.000 0.985 91 E CA 1.076 57.509 56.400 0.056 0.000 0.801 91 E CB -0.104 29.619 29.700 0.039 0.000 0.750 91 E HN 0.202 nan 8.360 nan 0.000 0.452 92 Q N -0.049 119.815 119.800 0.106 0.000 2.046 92 Q HA -0.082 4.290 4.340 0.053 0.000 0.200 92 Q C 2.073 178.230 176.000 0.261 0.000 0.975 92 Q CA 1.094 56.997 55.803 0.167 0.000 0.836 92 Q CB -0.150 28.698 28.738 0.184 0.000 0.896 92 Q HN 0.163 nan 8.270 nan 0.000 0.428 93 V N 0.584 120.637 119.914 0.232 0.000 2.287 93 V HA -0.329 3.823 4.120 0.053 0.000 0.248 93 V C 2.219 178.458 176.094 0.242 0.000 1.053 93 V CA 1.901 64.365 62.300 0.272 0.000 1.027 93 V CB -1.275 30.682 31.823 0.224 0.000 0.646 93 V HN 0.510 nan 8.190 nan 0.000 0.447 94 A N -0.165 122.746 122.820 0.152 0.000 1.940 94 A HA -0.301 4.051 4.320 0.053 0.000 0.219 94 A C 2.328 179.931 177.584 0.031 0.000 1.176 94 A CA 2.277 54.372 52.037 0.096 0.000 0.631 94 A CB -0.550 18.486 19.000 0.060 0.000 0.814 94 A HN 0.587 nan 8.150 nan 0.000 0.446 95 K N -1.394 118.984 120.400 -0.038 0.000 2.074 95 K HA -0.227 4.125 4.320 0.053 0.000 0.209 95 K C 1.756 178.153 176.600 -0.337 0.000 1.048 95 K CA 2.045 58.181 56.287 -0.253 0.000 0.926 95 K CB -0.321 31.931 32.500 -0.413 0.000 0.713 95 K HN 0.673 nan 8.250 nan 0.000 0.444 96 W N -0.090 121.224 121.300 0.022 0.000 2.494 96 W HA -0.000 4.694 4.660 0.056 0.000 0.286 96 W C 1.996 178.517 176.519 0.003 0.000 1.218 96 W CA -0.049 57.303 57.345 0.012 0.000 1.313 96 W CB -0.213 29.264 29.460 0.027 0.000 1.105 96 W HN -0.167 nan 8.180 nan 0.000 0.561 97 V N 1.429 121.469 119.914 0.210 0.000 2.332 97 V HA -0.343 3.809 4.120 0.053 0.000 0.248 97 V C 1.970 178.076 176.094 0.019 0.000 1.055 97 V CA 2.020 64.362 62.300 0.070 0.000 1.038 97 V CB -0.819 31.074 31.823 0.117 0.000 0.651 97 V HN 0.213 nan 8.190 nan 0.000 0.450 98 N N -0.064 118.645 118.700 0.015 0.000 2.142 98 N HA -0.115 4.657 4.740 0.053 0.000 0.186 98 N C 1.665 177.156 175.510 -0.031 0.000 1.023 98 N CA 1.179 54.218 53.050 -0.017 0.000 0.852 98 N CB -0.494 37.970 38.487 -0.039 0.000 0.998 98 N HN 0.404 nan 8.380 nan 0.000 0.424 99 L N 1.057 122.253 121.223 -0.046 0.000 2.046 99 L HA -0.085 4.287 4.340 0.053 0.000 0.208 99 L C 2.091 178.977 176.870 0.027 0.000 1.077 99 L CA 1.528 56.348 54.840 -0.033 0.000 0.747 99 L CB -0.705 41.319 42.059 -0.058 0.000 0.896 99 L HN 0.129 nan 8.230 nan 0.000 0.432 100 A N -0.938 121.919 122.820 0.062 0.000 1.851 100 A HA -0.294 4.058 4.320 0.053 0.000 0.216 100 A C 2.196 179.791 177.584 0.018 0.000 1.195 100 A CA 2.094 54.164 52.037 0.055 0.000 0.622 100 A CB -0.753 18.267 19.000 0.034 0.000 0.831 100 A HN 0.643 nan 8.150 nan 0.000 0.444 101 Q N -0.873 118.922 119.800 -0.008 0.000 2.167 101 Q HA -0.106 4.266 4.340 0.053 0.000 0.202 101 Q C 1.774 177.777 176.000 0.004 0.000 0.970 101 Q CA 1.579 57.378 55.803 -0.006 0.000 0.855 101 Q CB -0.087 28.644 28.738 -0.011 0.000 0.911 101 Q HN 0.636 nan 8.270 nan 0.000 0.438 102 K N -0.581 119.818 120.400 -0.002 0.000 2.354 102 K HA 0.072 4.424 4.320 0.053 0.000 0.194 102 K C 1.174 177.770 176.600 -0.007 0.000 1.045 102 K CA 0.351 56.635 56.287 -0.005 0.000 1.026 102 K CB 0.648 33.140 32.500 -0.013 0.000 0.866 102 K HN 0.119 nan 8.250 nan 0.000 0.530 103 E N 0.212 120.409 120.200 -0.005 0.000 2.357 103 E HA 0.137 4.519 4.350 0.053 0.000 0.202 103 E C 1.570 178.170 176.600 -0.001 0.000 0.855 103 E CA 0.020 56.414 56.400 -0.010 0.000 1.048 103 E CB 0.427 30.114 29.700 -0.022 0.000 1.037 103 E HN 0.021 nan 8.360 nan 0.000 0.499 104 L N 1.871 123.105 121.223 0.017 0.000 2.465 104 L HA -0.030 4.342 4.340 0.053 0.000 0.224 104 L C 2.331 179.214 176.870 0.023 0.000 1.145 104 L CA 0.471 55.325 54.840 0.024 0.000 0.834 104 L CB -0.241 41.853 42.059 0.059 0.000 0.944 104 L HN 0.110 nan 8.230 nan 0.000 0.451 105 V N -3.366 116.564 119.914 0.026 0.000 3.541 105 V HA 0.107 4.259 4.120 0.053 0.000 0.267 105 V C 1.245 177.353 176.094 0.024 0.000 1.213 105 V CA -0.091 62.228 62.300 0.032 0.000 1.149 105 V CB -0.381 31.466 31.823 0.040 0.000 0.822 105 V HN 0.033 nan 8.190 nan 0.000 0.462 106 I N 2.271 122.848 120.570 0.013 0.000 2.533 106 I HA 0.207 4.409 4.170 0.053 0.000 0.284 106 I C 0.677 176.803 176.117 0.014 0.000 1.109 106 I CA 0.339 61.645 61.300 0.011 0.000 1.412 106 I CB 0.650 38.650 38.000 0.001 0.000 1.396 106 I HN 0.374 nan 8.210 nan 0.000 0.543 107 K N 5.341 125.755 120.400 0.023 0.000 2.758 107 K HA 0.163 4.515 4.320 0.053 0.000 0.250 107 K C 0.006 176.632 176.600 0.044 0.000 1.268 107 K CA -0.170 56.137 56.287 0.033 0.000 1.228 107 K CB -0.069 32.449 32.500 0.031 0.000 1.715 107 K HN 0.383 nan 8.250 nan 0.000 0.334 108 N N 1.515 120.244 118.700 0.048 0.000 2.571 108 N HA 0.049 4.821 4.740 0.053 0.000 0.286 108 N C -0.251 175.309 175.510 0.083 0.000 1.138 108 N CA -0.532 52.557 53.050 0.065 0.000 0.859 108 N CB 0.587 39.095 38.487 0.035 0.000 1.414 108 N HN 0.151 nan 8.380 nan 0.000 0.529 109 F N 3.957 123.899 119.950 -0.012 0.000 2.202 109 F HA -0.050 4.505 4.527 0.048 0.000 0.301 109 F C 1.960 177.753 175.800 -0.011 0.000 1.082 109 F CA 2.070 60.061 58.000 -0.014 0.000 1.313 109 F CB 0.183 39.174 39.000 -0.016 0.000 1.024 109 F HN 0.663 nan 8.300 nan 0.000 0.495 110 A N -0.031 122.832 122.820 0.072 0.000 1.898 110 A HA -0.148 4.204 4.320 0.053 0.000 0.216 110 A C 2.252 179.784 177.584 -0.086 0.000 1.181 110 A CA 1.623 53.657 52.037 -0.005 0.000 0.620 110 A CB -0.498 18.535 19.000 0.055 0.000 0.819 110 A HN 0.422 nan 8.150 nan 0.000 0.442 111 K N -0.927 119.435 120.400 -0.063 0.000 2.007 111 K HA -0.016 4.336 4.320 0.053 0.000 0.206 111 K C 1.889 178.423 176.600 -0.110 0.000 1.047 111 K CA 1.129 57.376 56.287 -0.067 0.000 0.937 111 K CB -0.401 32.077 32.500 -0.036 0.000 0.718 111 K HN 0.317 nan 8.250 nan 0.000 0.438 112 L N 1.661 122.803 121.223 -0.136 0.000 2.081 112 L HA -0.208 4.164 4.340 0.053 0.000 0.212 112 L C 2.047 178.767 176.870 -0.249 0.000 1.080 112 L CA 1.731 56.471 54.840 -0.165 0.000 0.754 112 L CB -0.529 41.437 42.059 -0.155 0.000 0.893 112 L HN 0.042 nan 8.230 nan 0.000 0.433 113 S N -0.984 114.470 115.700 -0.410 0.000 2.368 113 S HA -0.232 4.270 4.470 0.053 0.000 0.225 113 S C 1.797 176.273 174.600 -0.208 0.000 1.030 113 S CA 1.480 59.430 58.200 -0.418 0.000 0.999 113 S CB -0.227 62.629 63.200 -0.572 0.000 0.844 113 S HN 0.597 nan 8.310 nan 0.000 0.459 114 Q N 0.837 120.545 119.800 -0.154 0.000 2.020 114 Q HA -0.056 4.316 4.340 0.053 0.000 0.202 114 Q C 2.512 178.469 176.000 -0.071 0.000 0.982 114 Q CA 1.585 57.333 55.803 -0.092 0.000 0.838 114 Q CB -0.378 28.317 28.738 -0.072 0.000 0.899 114 Q HN 0.392 nan 8.270 nan 0.000 0.423 115 S N 1.293 116.950 115.700 -0.072 0.000 2.365 115 S HA -0.165 4.337 4.470 0.053 0.000 0.225 115 S C 1.967 176.555 174.600 -0.019 0.000 1.039 115 S CA 1.186 59.361 58.200 -0.042 0.000 1.033 115 S CB -0.339 62.837 63.200 -0.040 0.000 0.887 115 S HN 0.261 nan 8.310 nan 0.000 0.447 116 L N 0.706 121.899 121.223 -0.051 0.000 2.201 116 L HA -0.071 4.301 4.340 0.053 0.000 0.212 116 L C 2.592 179.447 176.870 -0.026 0.000 1.105 116 L CA 0.991 55.808 54.840 -0.038 0.000 0.775 116 L CB -0.337 41.678 42.059 -0.074 0.000 0.913 116 L HN 0.227 nan 8.230 nan 0.000 0.440 117 E N -0.322 119.856 120.200 -0.035 0.000 2.152 117 E HA -0.141 4.241 4.350 0.053 0.000 0.192 117 E C 2.052 178.659 176.600 0.011 0.000 0.983 117 E CA 1.278 57.666 56.400 -0.019 0.000 0.818 117 E CB -0.006 29.677 29.700 -0.030 0.000 0.758 117 E HN 0.253 nan 8.360 nan 0.000 0.467 118 T N 0.771 115.342 114.554 0.028 0.000 2.708 118 T HA -0.152 4.230 4.350 0.053 0.000 0.266 118 T C 1.641 176.456 174.700 0.192 0.000 1.037 118 T CA 1.208 63.357 62.100 0.083 0.000 1.146 118 T CB -0.298 68.596 68.868 0.043 0.000 0.865 118 T HN 0.099 nan 8.240 nan 0.000 0.435 119 L N 1.487 122.809 121.223 0.164 0.000 2.027 119 L HA -0.012 4.360 4.340 0.053 0.000 0.206 119 L C 2.087 178.902 176.870 -0.092 0.000 1.074 119 L CA 1.913 56.784 54.840 0.052 0.000 0.745 119 L CB -0.867 41.167 42.059 -0.041 0.000 0.898 119 L HN 0.158 nan 8.230 nan 0.000 0.433 120 D N -1.635 118.736 120.400 -0.048 0.000 2.123 120 D HA -0.238 4.433 4.640 0.053 0.000 0.196 120 D C 2.349 178.626 176.300 -0.039 0.000 0.992 120 D CA 1.445 55.416 54.000 -0.049 0.000 0.833 120 D CB -0.030 40.759 40.800 -0.020 0.000 0.954 120 D HN 0.406 nan 8.370 nan 0.000 0.455 121 S N -0.820 114.877 115.700 -0.005 0.000 2.368 121 S HA -0.243 4.259 4.470 0.053 0.000 0.224 121 S C 1.955 176.558 174.600 0.005 0.000 1.029 121 S CA 1.606 59.811 58.200 0.009 0.000 0.988 121 S CB -0.447 62.771 63.200 0.030 0.000 0.838 121 S HN 0.256 nan 8.310 nan 0.000 0.462 122 Q N 0.808 120.619 119.800 0.019 0.000 2.135 122 Q HA 0.021 4.393 4.340 0.053 0.000 0.204 122 Q C 1.722 177.649 176.000 -0.121 0.000 0.981 122 Q CA 1.729 57.520 55.803 -0.020 0.000 0.856 122 Q CB -0.501 28.185 28.738 -0.087 0.000 0.902 122 Q HN 0.667 nan 8.270 nan 0.000 0.425 123 L N -0.012 121.114 121.223 -0.162 0.000 2.591 123 L HA 0.081 4.453 4.340 0.053 0.000 0.228 123 L C 1.558 178.380 176.870 -0.081 0.000 1.133 123 L CA 0.119 54.862 54.840 -0.162 0.000 0.880 123 L CB -0.361 41.573 42.059 -0.208 0.000 1.033 123 L HN 0.323 nan 8.230 nan 0.000 0.450 124 N N 0.643 119.313 118.700 -0.051 0.000 2.049 124 N HA -0.226 4.546 4.740 0.053 0.000 0.198 124 N C 1.079 176.573 175.510 -0.027 0.000 1.030 124 N CA 1.392 54.426 53.050 -0.028 0.000 0.870 124 N CB -0.028 38.450 38.487 -0.014 0.000 1.045 124 N HN 0.300 nan 8.380 nan 0.000 0.434 125 L N -0.219 120.987 121.223 -0.028 0.000 3.168 125 L HA 0.316 4.688 4.340 0.053 0.000 0.277 125 L C -0.360 176.492 176.870 -0.030 0.000 1.245 125 L CA -0.146 54.680 54.840 -0.023 0.000 1.035 125 L CB 0.428 42.481 42.059 -0.010 0.000 1.399 125 L HN 0.026 nan 8.230 nan 0.000 0.580 126 R N -1.314 119.156 120.500 -0.051 0.000 2.686 126 R HA 0.434 4.806 4.340 0.053 0.000 0.286 126 R C 0.312 176.550 176.300 -0.103 0.000 0.969 126 R CA -0.502 55.562 56.100 -0.060 0.000 0.898 126 R CB 2.138 32.400 30.300 -0.063 0.000 1.183 126 R HN -0.207 nan 8.270 nan 0.000 0.456 127 T N 1.038 115.501 114.554 -0.152 0.000 2.937 127 T HA 0.151 4.533 4.350 0.053 0.000 0.260 127 T C -0.025 174.350 174.700 -0.542 0.000 1.051 127 T CA 1.163 63.041 62.100 -0.370 0.000 1.141 127 T CB 0.085 68.650 68.868 -0.505 0.000 0.879 127 T HN 0.285 nan 8.240 nan 0.000 0.459 128 F N -0.960 119.044 119.950 0.089 0.000 2.598 128 F HA 0.511 5.068 4.527 0.050 0.000 0.327 128 F C 1.109 176.852 175.800 -0.096 0.000 1.057 128 F CA -1.208 56.856 58.000 0.108 0.000 0.957 128 F CB 1.154 40.249 39.000 0.159 0.000 1.278 128 F HN -0.206 nan 8.300 nan 0.000 0.484 129 I N 0.786 121.341 120.570 -0.024 0.000 2.151 129 I HA -0.285 3.917 4.170 0.053 0.000 0.243 129 I C 1.638 177.577 176.117 -0.297 0.000 1.080 129 I CA 1.783 62.822 61.300 -0.436 0.000 1.339 129 I CB -0.219 37.351 38.000 -0.716 0.000 1.039 129 I HN 0.501 nan 8.210 nan 0.000 0.409 130 L N 0.109 121.284 121.223 -0.080 0.000 2.628 130 L HA 0.245 4.617 4.340 0.053 0.000 0.229 130 L C 1.295 178.201 176.870 0.059 0.000 1.137 130 L CA 0.386 55.230 54.840 0.007 0.000 0.909 130 L CB -0.033 42.066 42.059 0.067 0.000 1.137 130 L HN 0.505 nan 8.230 nan 0.000 0.470 131 G N 0.217 109.068 108.800 0.084 0.000 2.136 131 G HA2 -0.220 3.772 3.960 0.053 0.000 0.242 131 G HA3 -0.220 3.772 3.960 0.053 0.000 0.242 131 G C 0.529 175.506 174.900 0.128 0.000 0.989 131 G CA -0.047 45.108 45.100 0.092 0.000 0.682 131 G HN 0.501 nan 8.290 nan 0.000 0.522 132 G N -1.178 107.729 108.800 0.178 0.000 2.563 132 G HA2 0.560 4.552 3.960 0.053 0.000 0.283 132 G HA3 0.560 4.552 3.960 0.053 0.000 0.283 132 G C 1.161 176.206 174.900 0.241 0.000 1.309 132 G CA -0.375 44.814 45.100 0.148 0.000 1.022 132 G HN 0.507 nan 8.290 nan 0.000 0.501 133 L N -0.682 120.631 121.223 0.149 0.000 2.492 133 L HA 0.213 4.585 4.340 0.053 0.000 0.223 133 L C 1.272 178.261 176.870 0.199 0.000 1.132 133 L CA 0.638 55.589 54.840 0.185 0.000 0.850 133 L CB -0.342 41.766 42.059 0.081 0.000 0.966 133 L HN 0.534 nan 8.230 nan 0.000 0.454 134 K N -0.713 119.638 120.400 -0.083 0.000 2.482 134 K HA 0.310 4.662 4.320 0.053 0.000 0.257 134 K C -0.985 174.994 176.600 -1.035 0.000 0.969 134 K CA -0.926 55.017 56.287 -0.574 0.000 0.842 134 K CB 1.349 33.587 32.500 -0.435 0.000 1.359 134 K HN -0.130 nan 8.250 nan 0.000 0.441 135 Y N -0.296 119.195 120.300 -1.349 0.000 2.357 135 Y HA 0.388 4.974 4.550 0.060 0.000 0.340 135 Y C 0.121 175.875 175.900 -0.244 0.000 1.260 135 Y CA -0.371 57.206 58.100 -0.872 0.000 1.425 135 Y CB 0.639 38.786 38.460 -0.521 0.000 1.326 135 Y HN 0.784 nan 8.280 nan 0.000 0.580 136 S N 0.788 116.620 115.700 0.219 0.000 2.751 136 S HA 0.723 5.225 4.470 0.053 0.000 0.310 136 S C 0.969 175.863 174.600 0.490 0.000 1.128 136 S CA -0.619 57.743 58.200 0.271 0.000 0.931 136 S CB 1.182 64.498 63.200 0.193 0.000 1.177 136 S HN 1.202 nan 8.310 nan 0.000 0.530 137 A N 0.667 123.787 122.820 0.501 0.000 1.986 137 A HA 0.112 4.464 4.320 0.053 0.000 0.220 137 A C 2.342 180.227 177.584 0.502 0.000 1.171 137 A CA 2.156 54.527 52.037 0.556 0.000 0.640 137 A CB -1.788 17.442 19.000 0.384 0.000 0.811 137 A HN 1.431 nan 8.150 nan 0.000 0.451 138 A N 0.232 123.279 122.820 0.379 0.000 1.917 138 A HA -0.261 4.091 4.320 0.053 0.000 0.219 138 A C 1.820 179.594 177.584 0.317 0.000 1.182 138 A CA 1.875 54.098 52.037 0.310 0.000 0.633 138 A CB -0.640 18.483 19.000 0.206 0.000 0.819 138 A HN 0.611 nan 8.150 nan 0.000 0.448 139 D N -0.357 120.285 120.400 0.403 0.000 2.117 139 D HA -0.087 4.585 4.640 0.053 0.000 0.198 139 D C 2.092 178.768 176.300 0.628 0.000 0.982 139 D CA 1.560 55.923 54.000 0.605 0.000 0.828 139 D CB -0.228 40.952 40.800 0.632 0.000 0.967 139 D HN 0.282 nan 8.370 nan 0.000 0.464 140 V N 2.074 122.308 119.914 0.533 0.000 2.295 140 V HA -0.251 3.901 4.120 0.053 0.000 0.246 140 V C 2.698 179.002 176.094 0.350 0.000 1.049 140 V CA 1.888 64.474 62.300 0.477 0.000 1.024 140 V CB -0.853 31.253 31.823 0.471 0.000 0.648 140 V HN 0.158 nan 8.190 nan 0.000 0.447 141 A N -0.864 122.021 122.820 0.108 0.000 1.883 141 A HA -0.275 4.077 4.320 0.053 0.000 0.217 141 A C 2.362 179.996 177.584 0.083 0.000 1.186 141 A CA 2.421 54.304 52.037 -0.256 0.000 0.624 141 A CB -1.185 17.505 19.000 -0.516 0.000 0.822 141 A HN 0.599 nan 8.150 nan 0.000 0.444 142 C N -3.301 116.164 119.300 0.275 0.000 2.446 142 C HA -0.088 4.404 4.460 0.053 0.000 0.277 142 C C 2.350 177.666 174.990 0.544 0.000 1.275 142 C CA 0.483 59.722 59.018 0.368 0.000 1.727 142 C CB -1.601 26.340 27.740 0.335 0.000 2.010 142 C HN 0.840 nan 8.230 nan 0.000 0.486 143 W N 1.632 123.238 121.300 0.509 0.000 2.355 143 W HA -0.011 4.658 4.660 0.014 0.000 0.309 143 W C 2.421 179.088 176.519 0.247 0.000 1.206 143 W CA 1.941 59.474 57.345 0.314 0.000 1.284 143 W CB -0.690 28.798 29.460 0.046 0.000 1.145 143 W HN 0.326 nan 8.180 nan 0.000 0.502 144 G N 0.009 109.155 108.800 0.577 0.000 2.440 144 G HA2 -0.283 3.709 3.960 0.053 0.000 0.218 144 G HA3 -0.283 3.709 3.960 0.053 0.000 0.218 144 G C 1.553 176.603 174.900 0.251 0.000 1.154 144 G CA 1.480 46.836 45.100 0.426 0.000 0.767 144 G HN 0.459 nan 8.290 nan 0.000 0.552 145 A N 0.499 123.430 122.820 0.186 0.000 1.902 145 A HA 0.115 4.467 4.320 0.053 0.000 0.217 145 A C 2.441 180.072 177.584 0.078 0.000 1.181 145 A CA 1.265 53.376 52.037 0.124 0.000 0.623 145 A CB -0.369 18.688 19.000 0.095 0.000 0.818 145 A HN 0.359 nan 8.150 nan 0.000 0.443 146 L N -1.342 119.914 121.223 0.055 0.000 2.093 146 L HA -0.128 4.244 4.340 0.053 0.000 0.208 146 L C 2.708 179.477 176.870 -0.168 0.000 1.085 146 L CA 1.474 56.282 54.840 -0.053 0.000 0.755 146 L CB -0.404 41.629 42.059 -0.044 0.000 0.904 146 L HN 0.326 nan 8.230 nan 0.000 0.435 147 R N 0.730 121.085 120.500 -0.243 0.000 2.152 147 R HA -0.142 4.230 4.340 0.053 0.000 0.232 147 R C 2.460 178.608 176.300 -0.254 0.000 1.117 147 R CA 1.678 57.534 56.100 -0.407 0.000 0.981 147 R CB -0.543 29.347 30.300 -0.684 0.000 0.870 147 R HN 0.453 nan 8.270 nan 0.000 0.451 148 S N -1.393 114.336 115.700 0.048 0.000 2.453 148 S HA -0.061 4.440 4.470 0.053 0.000 0.231 148 S C 0.733 175.402 174.600 0.114 0.000 1.005 148 S CA 0.435 58.795 58.200 0.266 0.000 0.949 148 S CB -0.424 62.956 63.200 0.301 0.000 0.774 148 S HN 0.445 nan 8.310 nan 0.000 0.510 149 N N 0.466 119.179 118.700 0.021 0.000 2.589 149 N HA 0.428 5.200 4.740 0.053 0.000 0.232 149 N C 1.154 176.645 175.510 -0.032 0.000 1.015 149 N CA -0.074 52.977 53.050 0.003 0.000 0.931 149 N CB 0.480 38.962 38.487 -0.009 0.000 1.150 149 N HN 0.291 nan 8.380 nan 0.000 0.512 150 G N 2.917 111.712 108.800 -0.010 0.000 2.475 150 G HA2 -0.310 3.682 3.960 0.053 0.000 0.220 150 G HA3 -0.310 3.682 3.960 0.053 0.000 0.220 150 G C 1.262 176.145 174.900 -0.028 0.000 1.125 150 G CA 0.542 45.627 45.100 -0.024 0.000 0.755 150 G HN 0.619 nan 8.290 nan 0.000 0.565 151 M N -0.052 119.544 119.600 -0.005 0.000 2.279 151 M HA -0.056 4.456 4.480 0.053 0.000 0.264 151 M C 2.081 178.386 176.300 0.009 0.000 1.062 151 M CA 1.208 56.521 55.300 0.022 0.000 1.099 151 M CB -0.216 32.421 32.600 0.062 0.000 1.394 151 M HN 0.221 nan 8.290 nan 0.000 0.426 152 C N 0.450 119.720 119.300 -0.049 0.000 2.472 152 C HA 0.080 4.572 4.460 0.053 0.000 0.278 152 C C 2.648 177.544 174.990 -0.157 0.000 1.447 152 C CA 0.416 59.372 59.018 -0.104 0.000 1.773 152 C CB -1.987 25.650 27.740 -0.172 0.000 1.793 152 C HN 0.802 nan 8.230 nan 0.000 0.544 153 G N 1.525 110.241 108.800 -0.140 0.000 2.459 153 G HA2 -0.266 3.726 3.960 0.053 0.000 0.217 153 G HA3 -0.266 3.726 3.960 0.053 0.000 0.217 153 G C 1.825 176.660 174.900 -0.108 0.000 1.183 153 G CA 1.532 46.541 45.100 -0.151 0.000 0.776 153 G HN 0.634 nan 8.290 nan 0.000 0.552 154 S N 0.397 116.061 115.700 -0.061 0.000 2.406 154 S HA 0.037 4.539 4.470 0.053 0.000 0.228 154 S C 2.366 176.955 174.600 -0.018 0.000 1.020 154 S CA 0.912 59.090 58.200 -0.038 0.000 0.965 154 S CB -0.323 62.858 63.200 -0.031 0.000 0.798 154 S HN 0.366 nan 8.310 nan 0.000 0.488 155 I N 1.288 121.859 120.570 0.002 0.000 2.179 155 I HA -0.144 4.058 4.170 0.053 0.000 0.242 155 I C 2.437 178.535 176.117 -0.032 0.000 1.088 155 I CA 1.521 62.839 61.300 0.029 0.000 1.357 155 I CB -0.417 37.609 38.000 0.042 0.000 1.051 155 I HN 0.299 nan 8.210 nan 0.000 0.409 156 I N 1.028 121.533 120.570 -0.108 0.000 2.233 156 I HA -0.254 3.948 4.170 0.053 0.000 0.243 156 I C 3.115 179.183 176.117 -0.081 0.000 1.093 156 I CA 1.534 62.747 61.300 -0.145 0.000 1.380 156 I CB -0.641 37.140 38.000 -0.365 0.000 1.067 156 I HN 0.156 nan 8.210 nan 0.000 0.413 157 K N 0.916 121.269 120.400 -0.079 0.000 2.103 157 K HA -0.193 4.159 4.320 0.053 0.000 0.207 157 K C 1.549 178.137 176.600 -0.020 0.000 1.048 157 K CA 2.276 58.538 56.287 -0.042 0.000 0.930 157 K CB -1.532 30.942 32.500 -0.043 0.000 0.716 157 K HN 0.562 nan 8.250 nan 0.000 0.444 158 N N -0.265 118.425 118.700 -0.016 0.000 2.398 158 N HA 0.048 4.820 4.740 0.053 0.000 0.188 158 N C -0.496 175.017 175.510 0.006 0.000 1.122 158 N CA 0.139 53.187 53.050 -0.003 0.000 0.866 158 N CB 0.202 38.691 38.487 0.002 0.000 0.970 158 N HN 0.418 nan 8.380 nan 0.000 0.462 159 K N -0.678 119.725 120.400 0.005 0.000 3.069 159 K HA -0.183 4.169 4.320 0.053 0.000 0.267 159 K C 0.554 177.165 176.600 0.018 0.000 1.082 159 K CA -0.115 56.180 56.287 0.013 0.000 0.782 159 K CB -1.960 30.549 32.500 0.015 0.000 1.230 159 K HN 0.052 nan 8.250 nan 0.000 0.488 160 V N 0.624 120.552 119.914 0.023 0.000 2.343 160 V HA -0.194 3.958 4.120 0.053 0.000 0.247 160 V C 0.950 177.056 176.094 0.021 0.000 1.051 160 V CA 1.809 64.128 62.300 0.031 0.000 1.036 160 V CB -0.056 31.801 31.823 0.057 0.000 0.654 160 V HN 0.330 nan 8.190 nan 0.000 0.451 161 D N 0.143 120.553 120.400 0.016 0.000 2.485 161 D HA 0.253 4.925 4.640 0.053 0.000 0.229 161 D C 1.117 177.432 176.300 0.026 0.000 1.101 161 D CA 0.122 54.130 54.000 0.013 0.000 0.906 161 D CB 1.611 42.412 40.800 0.002 0.000 1.019 161 D HN 0.216 nan 8.370 nan 0.000 0.516 162 V N 1.048 120.976 119.914 0.024 0.000 2.332 162 V HA -0.276 3.876 4.120 0.053 0.000 0.248 162 V C 1.611 177.733 176.094 0.047 0.000 1.055 162 V CA 1.285 63.603 62.300 0.031 0.000 1.038 162 V CB -0.349 31.487 31.823 0.021 0.000 0.651 162 V HN 0.240 nan 8.190 nan 0.000 0.450 163 N N 1.061 119.784 118.700 0.039 0.000 2.142 163 N HA -0.073 4.699 4.740 0.053 0.000 0.186 163 N C 1.889 177.471 175.510 0.120 0.000 1.023 163 N CA 1.765 54.844 53.050 0.048 0.000 0.852 163 N CB -0.754 37.732 38.487 -0.001 0.000 0.998 163 N HN 0.501 nan 8.380 nan 0.000 0.424 164 V N 1.166 121.146 119.914 0.111 0.000 2.295 164 V HA -0.192 3.960 4.120 0.053 0.000 0.246 164 V C 2.307 178.600 176.094 0.331 0.000 1.049 164 V CA 1.622 64.060 62.300 0.230 0.000 1.024 164 V CB -0.690 31.206 31.823 0.121 0.000 0.648 164 V HN 0.269 nan 8.190 nan 0.000 0.447 165 S N -0.689 115.116 115.700 0.174 0.000 2.368 165 S HA -0.208 4.294 4.470 0.053 0.000 0.225 165 S C 2.131 176.834 174.600 0.172 0.000 1.030 165 S CA 1.583 59.869 58.200 0.144 0.000 0.999 165 S CB -0.403 62.836 63.200 0.064 0.000 0.844 165 S HN 0.517 nan 8.310 nan 0.000 0.459 166 R N -0.387 120.200 120.500 0.145 0.000 2.091 166 R HA -0.185 4.187 4.340 0.053 0.000 0.238 166 R C 2.209 178.593 176.300 0.140 0.000 1.136 166 R CA 1.861 58.027 56.100 0.110 0.000 0.959 166 R CB -0.454 29.892 30.300 0.077 0.000 0.856 166 R HN 0.597 nan 8.270 nan 0.000 0.437 167 W N 0.266 121.577 121.300 0.017 0.000 2.407 167 W HA -0.228 4.476 4.660 0.073 0.000 0.305 167 W C 1.932 178.514 176.519 0.106 0.000 1.196 167 W CA 1.489 58.838 57.345 0.008 0.000 1.311 167 W CB -0.763 28.698 29.460 0.003 0.000 1.135 167 W HN 0.146 nan 8.180 nan 0.000 0.514 168 Y N 1.870 122.126 120.300 -0.072 0.000 2.145 168 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 168 Y C 2.894 178.751 175.900 -0.072 0.000 1.145 168 Y CA 3.353 61.292 58.100 -0.267 0.000 1.148 168 Y CB -0.741 37.665 38.460 -0.091 0.000 0.981 168 Y HN 0.059 nan 8.280 nan 0.000 0.507 169 T N -1.497 113.137 114.554 0.134 0.000 2.962 169 T HA -0.176 4.205 4.350 0.053 0.000 0.270 169 T C 1.762 176.408 174.700 -0.091 0.000 1.088 169 T CA 1.108 63.247 62.100 0.065 0.000 1.127 169 T CB -0.712 68.210 68.868 0.091 0.000 0.883 169 T HN 0.344 nan 8.240 nan 0.000 0.493 170 L N 0.966 122.087 121.223 -0.171 0.000 1.976 170 L HA 0.187 4.559 4.340 0.053 0.000 0.209 170 L C 2.390 179.029 176.870 -0.384 0.000 1.071 170 L CA 1.617 56.321 54.840 -0.228 0.000 0.746 170 L CB -0.716 41.210 42.059 -0.223 0.000 0.890 170 L HN 0.263 nan 8.230 nan 0.000 0.432 171 L N -0.547 120.271 121.223 -0.675 0.000 2.141 171 L HA -0.196 4.176 4.340 0.053 0.000 0.209 171 L C 2.560 178.800 176.870 -1.051 0.000 1.094 171 L CA 1.456 55.574 54.840 -1.203 0.000 0.763 171 L CB -0.682 40.171 42.059 -2.010 0.000 0.908 171 L HN 0.469 nan 8.230 nan 0.000 0.437 172 E N 0.494 120.332 120.200 -0.604 0.000 2.171 172 E HA -0.262 4.120 4.350 0.053 0.000 0.197 172 E C 2.253 178.748 176.600 -0.174 0.000 0.997 172 E CA 1.239 57.503 56.400 -0.228 0.000 0.810 172 E CB -0.009 29.719 29.700 0.048 0.000 0.738 172 E HN 0.480 nan 8.360 nan 0.000 0.467 173 M N 0.636 120.122 119.600 -0.190 0.000 2.394 173 M HA -0.069 4.443 4.480 0.053 0.000 0.264 173 M C 0.611 176.840 176.300 -0.117 0.000 1.073 173 M CA 0.387 55.617 55.300 -0.116 0.000 1.111 173 M CB 0.085 32.626 32.600 -0.098 0.000 1.401 173 M HN -0.065 nan 8.290 nan 0.000 0.448 174 D N 1.402 121.687 120.400 -0.192 0.000 2.325 174 D HA 0.081 4.753 4.640 0.053 0.000 0.251 174 D C -1.730 174.539 176.300 -0.051 0.000 1.196 174 D CA -2.210 51.726 54.000 -0.107 0.000 0.866 174 D CB 1.192 41.915 40.800 -0.129 0.000 1.101 174 D HN -0.025 nan 8.370 nan 0.000 0.476 175 P HA -0.172 nan 4.420 nan 0.000 0.217 175 P C 1.683 178.968 177.300 -0.024 0.000 1.148 175 P CA 0.639 63.733 63.100 -0.010 0.000 0.828 175 P CB 0.366 32.064 31.700 -0.003 0.000 0.783 176 I N -1.703 118.849 120.570 -0.031 0.000 2.248 176 I HA -0.237 3.965 4.170 0.053 0.000 0.248 176 I C 2.224 178.186 176.117 -0.258 0.000 1.107 176 I CA 1.770 62.993 61.300 -0.129 0.000 1.373 176 I CB -0.927 36.994 38.000 -0.132 0.000 1.055 176 I HN -0.162 nan 8.210 nan 0.000 0.418 177 F N -0.577 119.132 119.950 -0.401 0.000 2.222 177 F HA 0.183 4.741 4.527 0.053 0.000 0.285 177 F C 2.555 178.104 175.800 -0.417 0.000 1.068 177 F CA 1.112 58.705 58.000 -0.678 0.000 1.265 177 F CB -1.433 36.738 39.000 -1.383 0.000 1.087 177 F HN -0.042 nan 8.300 nan 0.000 0.511 178 G N -0.596 108.149 108.800 -0.092 0.000 2.471 178 G HA2 -0.139 3.853 3.960 0.053 0.000 0.219 178 G HA3 -0.139 3.853 3.960 0.053 0.000 0.219 178 G C 1.213 176.191 174.900 0.130 0.000 1.125 178 G CA 0.571 45.708 45.100 0.060 0.000 0.775 178 G HN 0.380 nan 8.290 nan 0.000 0.548 179 E N -0.111 120.146 120.200 0.095 0.000 2.501 179 E HA 0.348 4.730 4.350 0.053 0.000 0.201 179 E C 2.403 179.108 176.600 0.175 0.000 1.016 179 E CA 0.113 56.592 56.400 0.131 0.000 0.920 179 E CB 0.528 30.280 29.700 0.087 0.000 1.023 179 E HN 0.334 nan 8.360 nan 0.000 0.474 180 A N 1.026 123.953 122.820 0.178 0.000 1.883 180 A HA -0.274 4.078 4.320 0.053 0.000 0.217 180 A C 1.973 179.785 177.584 0.380 0.000 1.186 180 A CA 2.072 54.253 52.037 0.240 0.000 0.624 180 A CB -0.708 18.440 19.000 0.247 0.000 0.822 180 A HN 0.383 nan 8.150 nan 0.000 0.444 181 H N 0.141 119.406 119.070 0.325 0.000 2.353 181 H HA -0.125 4.467 4.556 0.060 0.000 0.300 181 H C 1.466 176.936 175.328 0.237 0.000 1.090 181 H CA 1.977 58.230 56.048 0.341 0.000 1.327 181 H CB -0.155 29.744 29.762 0.229 0.000 1.383 181 H HN 0.415 nan 8.280 nan 0.000 0.508 182 D N -0.028 120.421 120.400 0.081 0.000 2.104 182 D HA -0.196 4.476 4.640 0.053 0.000 0.194 182 D C 2.019 178.319 176.300 0.000 0.000 0.994 182 D CA 1.260 55.261 54.000 0.002 0.000 0.830 182 D CB -0.777 40.086 40.800 0.105 0.000 0.959 182 D HN 0.426 nan 8.370 nan 0.000 0.452 183 F N 1.204 121.140 119.950 -0.023 0.000 2.095 183 F HA -0.195 4.362 4.527 0.049 0.000 0.298 183 F C 2.131 177.905 175.800 -0.043 0.000 1.104 183 F CA 0.942 58.930 58.000 -0.021 0.000 1.232 183 F CB -0.306 38.696 39.000 0.003 0.000 0.987 183 F HN -0.069 nan 8.300 nan 0.000 0.475 184 L N -0.354 120.901 121.223 0.052 0.000 2.046 184 L HA -0.166 4.206 4.340 0.053 0.000 0.208 184 L C 2.603 179.358 176.870 -0.193 0.000 1.077 184 L CA 2.272 57.076 54.840 -0.059 0.000 0.747 184 L CB -1.267 40.831 42.059 0.065 0.000 0.896 184 L HN 0.267 nan 8.230 nan 0.000 0.432 185 S N -1.137 114.408 115.700 -0.258 0.000 2.368 185 S HA -0.179 4.322 4.470 0.053 0.000 0.224 185 S C 2.075 176.570 174.600 -0.176 0.000 1.029 185 S CA 1.271 59.336 58.200 -0.225 0.000 0.988 185 S CB -0.203 62.816 63.200 -0.302 0.000 0.838 185 S HN 0.383 nan 8.310 nan 0.000 0.462 186 K N 1.403 121.681 120.400 -0.204 0.000 2.097 186 K HA 0.172 4.524 4.320 0.053 0.000 0.205 186 K C 2.356 178.811 176.600 -0.243 0.000 1.050 186 K CA 1.327 57.499 56.287 -0.191 0.000 0.938 186 K CB -0.665 31.728 32.500 -0.178 0.000 0.718 186 K HN 0.280 nan 8.250 nan 0.000 0.442 187 S N 0.647 116.120 115.700 -0.378 0.000 2.383 187 S HA -0.013 4.489 4.470 0.053 0.000 0.227 187 S C 1.805 176.287 174.600 -0.197 0.000 1.026 187 S CA 0.812 58.796 58.200 -0.360 0.000 0.981 187 S CB -0.177 62.698 63.200 -0.542 0.000 0.818 187 S HN 0.157 nan 8.310 nan 0.000 0.472 188 L N 0.835 121.962 121.223 -0.160 0.000 2.093 188 L HA -0.077 4.294 4.340 0.053 0.000 0.208 188 L C 2.349 179.173 176.870 -0.077 0.000 1.085 188 L CA 0.606 55.389 54.840 -0.095 0.000 0.755 188 L CB -0.460 41.557 42.059 -0.070 0.000 0.904 188 L HN 0.289 nan 8.230 nan 0.000 0.435 189 L N -0.146 121.025 121.223 -0.086 0.000 2.012 189 L HA -0.217 4.155 4.340 0.053 0.000 0.210 189 L C 2.536 179.369 176.870 -0.062 0.000 1.073 189 L CA 1.883 56.684 54.840 -0.065 0.000 0.748 189 L CB -0.647 41.373 42.059 -0.066 0.000 0.891 189 L HN 0.180 nan 8.230 nan 0.000 0.431 190 E N -0.471 119.680 120.200 -0.082 0.000 2.153 190 E HA -0.202 4.180 4.350 0.053 0.000 0.194 190 E C 2.231 178.798 176.600 -0.054 0.000 0.988 190 E CA 1.157 57.515 56.400 -0.069 0.000 0.811 190 E CB -0.522 29.126 29.700 -0.087 0.000 0.746 190 E HN 0.422 nan 8.360 nan 0.000 0.466 191 L N 1.450 122.638 121.223 -0.060 0.000 2.017 191 L HA -0.185 4.187 4.340 0.053 0.000 0.208 191 L C 2.352 179.203 176.870 -0.031 0.000 1.073 191 L CA 1.793 56.607 54.840 -0.043 0.000 0.745 191 L CB -0.430 41.602 42.059 -0.045 0.000 0.894 191 L HN -0.058 nan 8.230 nan 0.000 0.432 192 K N -0.209 120.172 120.400 -0.031 0.000 2.032 192 K HA -0.209 4.143 4.320 0.053 0.000 0.209 192 K C 2.106 178.694 176.600 -0.020 0.000 1.048 192 K CA 1.765 58.038 56.287 -0.023 0.000 0.927 192 K CB -0.154 32.333 32.500 -0.022 0.000 0.712 192 K HN 0.202 nan 8.250 nan 0.000 0.441 193 K N 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