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 2jlm_1_A DATA FIRST_RESID 6 DATA SEQUENCE TTTLFRFVEC TEDQHALEIL EILNDAIINS TALYDYKPRS KESMAAWFAT DATA SEQUENCE KRQNNFPIIG AVNEVGQLLG FASWGSFRAF PAYKYTVEHS VYIHKDYRGL DATA SEQUENCE GLSKHLMNEL IKRAVESEVH VMVGCIDATN VASIQLHQKL GFIHSGTIQQ DATA SEQUENCE AGFKFGRWLD AAFYQLTLDT PLHPQDD 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.721 174.700 0.034 0.000 1.109 6 T CA 0.000 62.114 62.100 0.023 0.000 1.349 6 T CB 0.000 68.880 68.868 0.021 0.000 0.612 7 T N 2.222 116.798 114.554 0.038 0.000 2.802 7 T HA 0.486 4.832 4.350 -0.008 0.000 0.305 7 T C -0.148 174.592 174.700 0.066 0.000 1.053 7 T CA 0.764 62.897 62.100 0.055 0.000 1.058 7 T CB 0.487 69.385 68.868 0.049 0.000 0.988 7 T HN 0.235 nan 8.240 nan 0.000 0.539 8 T N 4.622 119.237 114.554 0.101 0.000 2.770 8 T HA 0.408 4.754 4.350 -0.008 0.000 0.297 8 T C 0.001 174.786 174.700 0.141 0.000 0.997 8 T CA -0.452 61.723 62.100 0.125 0.000 0.949 8 T CB 0.192 69.164 68.868 0.174 0.000 0.941 8 T HN 0.410 nan 8.240 nan 0.000 0.457 9 L N 5.436 126.704 121.223 0.074 0.000 2.416 9 L HA 0.502 4.838 4.340 -0.008 0.000 0.272 9 L C -0.239 176.673 176.870 0.071 0.000 1.161 9 L CA -0.131 54.713 54.840 0.006 0.000 0.845 9 L CB 0.232 42.263 42.059 -0.048 0.000 1.119 9 L HN 0.666 nan 8.230 nan 0.000 0.464 10 F N 2.257 122.111 119.950 -0.159 0.000 2.664 10 F HA 0.804 5.327 4.527 -0.008 0.000 0.317 10 F C -0.808 174.833 175.800 -0.266 0.000 1.108 10 F CA -1.290 56.593 58.000 -0.195 0.000 0.957 10 F CB 1.439 40.312 39.000 -0.212 0.000 1.365 10 F HN 0.425 nan 8.300 nan 0.000 0.475 11 R N 0.864 121.252 120.500 -0.187 0.000 2.808 11 R HA 0.625 4.960 4.340 -0.008 0.000 0.272 11 R C -2.113 174.135 176.300 -0.088 0.000 0.995 11 R CA -0.825 55.085 56.100 -0.317 0.000 0.917 11 R CB 1.852 32.054 30.300 -0.163 0.000 1.217 11 R HN 0.706 nan 8.270 nan 0.000 0.471 12 F N 1.338 121.341 119.950 0.088 0.000 2.399 12 F HA 0.406 4.928 4.527 -0.009 0.000 0.342 12 F C 0.740 176.587 175.800 0.078 0.000 1.106 12 F CA -0.591 57.482 58.000 0.123 0.000 1.196 12 F CB 1.892 40.956 39.000 0.106 0.000 1.163 12 F HN 0.361 nan 8.300 nan 0.000 0.547 13 V N -0.395 119.687 119.914 0.279 0.000 3.074 13 V HA 0.619 4.735 4.120 -0.008 0.000 0.314 13 V C -1.036 175.141 176.094 0.139 0.000 1.117 13 V CA -1.064 61.342 62.300 0.176 0.000 1.014 13 V CB 1.938 33.851 31.823 0.150 0.000 1.057 13 V HN 0.577 nan 8.190 nan 0.000 0.438 14 E N 1.264 121.537 120.200 0.122 0.000 2.046 14 E HA 0.464 4.810 4.350 -0.008 0.000 0.279 14 E C -0.577 176.104 176.600 0.135 0.000 0.989 14 E CA -0.153 56.305 56.400 0.097 0.000 0.798 14 E CB 0.438 30.184 29.700 0.076 0.000 1.086 14 E HN 0.959 nan 8.360 nan 0.000 0.399 15 C N 3.391 122.758 119.300 0.111 0.000 2.676 15 C HA 0.526 4.981 4.460 -0.008 0.000 0.416 15 C C 0.629 175.807 174.990 0.313 0.000 1.299 15 C CA -0.246 58.890 59.018 0.197 0.000 2.048 15 C CB -0.407 27.366 27.740 0.056 0.000 2.713 15 C HN 0.836 nan 8.230 nan 0.000 0.624 16 T N -1.169 113.636 114.554 0.418 0.000 2.896 16 T HA 0.331 4.676 4.350 -0.008 0.000 0.297 16 T C 0.476 175.153 174.700 -0.039 0.000 1.108 16 T CA -0.580 61.643 62.100 0.205 0.000 1.004 16 T CB 1.483 70.393 68.868 0.071 0.000 1.159 16 T HN 0.757 nan 8.240 nan 0.000 0.499 17 E N 1.030 120.937 120.200 -0.487 0.000 2.051 17 E HA -0.167 4.178 4.350 -0.008 0.000 0.192 17 E C 2.118 178.415 176.600 -0.506 0.000 0.991 17 E CA 2.110 57.823 56.400 -1.145 0.000 0.799 17 E CB -0.776 28.270 29.700 -1.089 0.000 0.748 17 E HN 0.885 nan 8.360 nan 0.000 0.449 18 D N 0.334 120.556 120.400 -0.297 0.000 2.133 18 D HA -0.262 4.373 4.640 -0.008 0.000 0.195 18 D C 1.885 178.056 176.300 -0.215 0.000 0.997 18 D CA 1.691 55.568 54.000 -0.204 0.000 0.840 18 D CB -0.624 40.093 40.800 -0.138 0.000 0.947 18 D HN 0.383 nan 8.370 nan 0.000 0.452 19 Q N -2.051 117.591 119.800 -0.263 0.000 2.339 19 Q HA 0.040 4.375 4.340 -0.008 0.000 0.205 19 Q C 0.994 176.667 176.000 -0.544 0.000 0.925 19 Q CA 0.748 56.294 55.803 -0.427 0.000 0.898 19 Q CB 0.287 28.683 28.738 -0.570 0.000 1.013 19 Q HN 0.816 nan 8.270 nan 0.000 0.504 20 H N -2.297 116.736 119.070 -0.062 0.000 3.398 20 H HA 0.367 4.920 4.556 -0.006 0.000 0.260 20 H C 1.268 176.599 175.328 0.004 0.000 1.189 20 H CA 0.293 56.338 56.048 -0.006 0.000 1.145 20 H CB 0.837 30.629 29.762 0.049 0.000 1.599 20 H HN 0.253 nan 8.280 nan 0.000 0.615 21 A N 1.259 124.065 122.820 -0.023 0.000 1.892 21 A HA -0.189 4.126 4.320 -0.008 0.000 0.218 21 A C 1.990 179.607 177.584 0.054 0.000 1.188 21 A CA 1.563 53.604 52.037 0.008 0.000 0.631 21 A CB -0.704 18.185 19.000 -0.184 0.000 0.822 21 A HN 0.356 nan 8.150 nan 0.000 0.447 22 L N -1.203 120.029 121.223 0.015 0.000 2.056 22 L HA -0.182 4.154 4.340 -0.008 0.000 0.207 22 L C 2.631 179.527 176.870 0.043 0.000 1.078 22 L CA 1.599 56.450 54.840 0.019 0.000 0.749 22 L CB -0.562 41.501 42.059 0.008 0.000 0.901 22 L HN 0.476 nan 8.230 nan 0.000 0.433 23 E N 0.247 120.492 120.200 0.075 0.000 2.106 23 E HA -0.193 4.152 4.350 -0.008 0.000 0.192 23 E C 2.285 178.936 176.600 0.085 0.000 0.984 23 E CA 1.080 57.545 56.400 0.108 0.000 0.806 23 E CB -0.004 29.789 29.700 0.156 0.000 0.750 23 E HN 0.476 nan 8.360 nan 0.000 0.458 24 I N 0.607 121.188 120.570 0.018 0.000 2.315 24 I HA -0.226 3.940 4.170 -0.008 0.000 0.248 24 I C 2.390 178.431 176.117 -0.127 0.000 1.117 24 I CA 0.351 61.573 61.300 -0.130 0.000 1.404 24 I CB -0.074 37.683 38.000 -0.405 0.000 1.071 24 I HN 0.149 nan 8.210 nan 0.000 0.419 25 L N 1.040 122.208 121.223 -0.091 0.000 2.042 25 L HA -0.230 4.106 4.340 -0.008 0.000 0.210 25 L C 2.553 179.382 176.870 -0.069 0.000 1.076 25 L CA 1.974 56.752 54.840 -0.104 0.000 0.749 25 L CB -0.698 41.330 42.059 -0.050 0.000 0.893 25 L HN 0.115 nan 8.230 nan 0.000 0.432 26 E N -0.329 119.861 120.200 -0.017 0.000 2.077 26 E HA -0.201 4.144 4.350 -0.008 0.000 0.193 26 E C 2.205 178.790 176.600 -0.026 0.000 0.989 26 E CA 1.656 58.055 56.400 -0.003 0.000 0.800 26 E CB -0.477 29.252 29.700 0.048 0.000 0.746 26 E HN 0.710 nan 8.360 nan 0.000 0.452 27 I N 0.052 120.626 120.570 0.007 0.000 2.252 27 I HA -0.201 3.965 4.170 -0.008 0.000 0.245 27 I C 2.616 178.685 176.117 -0.080 0.000 1.102 27 I CA 1.123 62.424 61.300 0.002 0.000 1.385 27 I CB -0.287 37.816 38.000 0.171 0.000 1.064 27 I HN 0.238 nan 8.210 nan 0.000 0.414 28 L N 0.357 121.489 121.223 -0.151 0.000 2.017 28 L HA -0.223 4.113 4.340 -0.008 0.000 0.208 28 L C 2.342 179.117 176.870 -0.158 0.000 1.073 28 L CA 1.371 56.045 54.840 -0.276 0.000 0.745 28 L CB -0.875 40.962 42.059 -0.371 0.000 0.894 28 L HN 0.311 nan 8.230 nan 0.000 0.432 29 N N 0.241 118.874 118.700 -0.110 0.000 2.104 29 N HA -0.230 4.505 4.740 -0.008 0.000 0.190 29 N C 1.501 176.988 175.510 -0.038 0.000 1.024 29 N CA 1.749 54.761 53.050 -0.063 0.000 0.853 29 N CB -0.421 38.039 38.487 -0.046 0.000 1.008 29 N HN 0.389 nan 8.380 nan 0.000 0.424 30 D N 0.227 120.599 120.400 -0.047 0.000 2.104 30 D HA -0.097 4.538 4.640 -0.008 0.000 0.194 30 D C 1.773 178.069 176.300 -0.007 0.000 0.994 30 D CA 1.667 55.646 54.000 -0.036 0.000 0.830 30 D CB -0.134 40.622 40.800 -0.073 0.000 0.959 30 D HN 0.239 nan 8.370 nan 0.000 0.452 31 A N 0.011 122.827 122.820 -0.007 0.000 1.940 31 A HA -0.135 4.181 4.320 -0.008 0.000 0.219 31 A C 2.406 180.025 177.584 0.059 0.000 1.176 31 A CA 1.354 53.419 52.037 0.047 0.000 0.631 31 A CB -0.815 18.238 19.000 0.089 0.000 0.814 31 A HN 0.440 nan 8.150 nan 0.000 0.446 32 I N -1.184 119.397 120.570 0.018 0.000 2.202 32 I HA -0.208 3.958 4.170 -0.008 0.000 0.242 32 I C 2.215 178.380 176.117 0.080 0.000 1.091 32 I CA 1.077 62.389 61.300 0.020 0.000 1.368 32 I CB -0.251 37.740 38.000 -0.015 0.000 1.058 32 I HN 0.219 nan 8.210 nan 0.000 0.410 33 I N 0.857 121.479 120.570 0.086 0.000 2.315 33 I HA -0.233 3.933 4.170 -0.008 0.000 0.248 33 I C 1.828 178.069 176.117 0.206 0.000 1.117 33 I CA 1.605 62.985 61.300 0.134 0.000 1.404 33 I CB -0.425 37.615 38.000 0.067 0.000 1.071 33 I HN 0.251 nan 8.210 nan 0.000 0.419 34 N N -0.632 118.152 118.700 0.141 0.000 2.236 34 N HA 0.133 4.868 4.740 -0.008 0.000 0.196 34 N C 0.268 175.839 175.510 0.103 0.000 1.114 34 N CA 0.521 53.610 53.050 0.064 0.000 0.859 34 N CB 0.642 39.128 38.487 -0.001 0.000 0.982 34 N HN 0.385 nan 8.380 nan 0.000 0.493 35 S N -1.225 114.648 115.700 0.289 0.000 2.661 35 S HA 0.233 4.699 4.470 -0.008 0.000 0.268 35 S C 0.320 175.081 174.600 0.268 0.000 1.162 35 S CA -0.506 57.856 58.200 0.269 0.000 0.817 35 S CB 1.133 64.405 63.200 0.119 0.000 1.141 35 S HN 0.028 nan 8.310 nan 0.000 0.477 36 T N -2.022 112.636 114.554 0.172 0.000 3.105 36 T HA 0.486 4.831 4.350 -0.008 0.000 0.253 36 T C 1.626 176.421 174.700 0.158 0.000 1.047 36 T CA 0.433 62.572 62.100 0.066 0.000 0.944 36 T CB -0.156 68.731 68.868 0.031 0.000 1.016 36 T HN 1.080 nan 8.240 nan 0.000 0.544 37 A N 1.146 124.042 122.820 0.125 0.000 2.070 37 A HA 0.354 4.669 4.320 -0.008 0.000 0.220 37 A C 0.898 178.595 177.584 0.189 0.000 1.159 37 A CA 0.614 52.718 52.037 0.111 0.000 0.656 37 A CB -0.310 18.744 19.000 0.091 0.000 0.800 37 A HN 0.615 nan 8.150 nan 0.000 0.453 38 L N -1.648 119.695 121.223 0.200 0.000 2.385 38 L HA 0.357 4.692 4.340 -0.008 0.000 0.273 38 L C -0.275 176.699 176.870 0.173 0.000 0.990 38 L CA -0.675 54.276 54.840 0.184 0.000 0.821 38 L CB 1.920 44.040 42.059 0.102 0.000 1.279 38 L HN 0.363 nan 8.230 nan 0.000 0.412 39 Y N 0.409 120.639 120.300 -0.117 0.000 2.470 39 Y HA 0.022 4.567 4.550 -0.008 0.000 0.302 39 Y C 0.131 175.828 175.900 -0.339 0.000 1.194 39 Y CA -0.858 57.106 58.100 -0.227 0.000 1.271 39 Y CB 0.258 38.626 38.460 -0.153 0.000 1.092 39 Y HN 0.570 nan 8.280 nan 0.000 0.513 40 D N -1.046 119.270 120.400 -0.139 0.000 2.304 40 D HA 0.024 4.659 4.640 -0.008 0.000 0.247 40 D C 0.231 176.351 176.300 -0.301 0.000 1.089 40 D CA 0.125 54.016 54.000 -0.182 0.000 0.910 40 D CB 0.862 41.629 40.800 -0.056 0.000 1.199 40 D HN 0.187 nan 8.370 nan 0.000 0.426 41 Y N -0.039 120.227 120.300 -0.057 0.000 2.301 41 Y HA 0.066 4.611 4.550 -0.008 0.000 0.295 41 Y C 0.965 176.839 175.900 -0.044 0.000 1.126 41 Y CA 0.272 58.320 58.100 -0.086 0.000 1.154 41 Y CB 0.387 38.806 38.460 -0.069 0.000 1.075 41 Y HN -0.052 nan 8.280 nan 0.000 0.534 42 K N 1.867 122.352 120.400 0.142 0.000 2.110 42 K HA 0.297 4.612 4.320 -0.008 0.000 0.263 42 K C -2.609 174.015 176.600 0.039 0.000 0.975 42 K CA -2.398 53.937 56.287 0.081 0.000 0.895 42 K CB 0.214 32.758 32.500 0.073 0.000 1.060 42 K HN -0.031 nan 8.250 nan 0.000 0.448 43 P HA 0.093 nan 4.420 nan 0.000 0.270 43 P C -0.282 177.014 177.300 -0.006 0.000 1.227 43 P CA -0.012 63.088 63.100 0.001 0.000 0.788 43 P CB 0.726 32.428 31.700 0.003 0.000 0.926 44 R N 0.064 120.545 120.500 -0.030 0.000 2.700 44 R HA 0.598 4.934 4.340 -0.008 0.000 0.253 44 R C 0.488 176.775 176.300 -0.023 0.000 1.091 44 R CA -0.602 55.478 56.100 -0.032 0.000 1.104 44 R CB 1.012 31.266 30.300 -0.076 0.000 1.202 44 R HN 0.632 nan 8.270 nan 0.000 0.532 45 S N -1.126 114.567 115.700 -0.011 0.000 2.671 45 S HA 0.415 4.881 4.470 -0.008 0.000 0.299 45 S C 0.899 175.504 174.600 0.009 0.000 1.116 45 S CA -0.422 57.778 58.200 0.000 0.000 0.912 45 S CB 1.661 64.868 63.200 0.010 0.000 1.130 45 S HN 0.638 nan 8.310 nan 0.000 0.501 46 K N 0.593 121.001 120.400 0.013 0.000 2.113 46 K HA -0.126 4.190 4.320 -0.008 0.000 0.208 46 K C 1.708 178.336 176.600 0.047 0.000 1.047 46 K CA 2.416 58.718 56.287 0.026 0.000 0.928 46 K CB -1.611 30.896 32.500 0.012 0.000 0.716 46 K HN 0.785 nan 8.250 nan 0.000 0.446 47 E N 0.481 120.704 120.200 0.039 0.000 2.072 47 E HA -0.059 4.287 4.350 -0.008 0.000 0.191 47 E C 2.426 179.069 176.600 0.070 0.000 0.985 47 E CA 1.416 57.846 56.400 0.049 0.000 0.801 47 E CB -0.266 29.456 29.700 0.036 0.000 0.750 47 E HN 0.528 nan 8.360 nan 0.000 0.452 48 S N 0.051 115.786 115.700 0.058 0.000 2.402 48 S HA -0.173 4.292 4.470 -0.008 0.000 0.233 48 S C 1.704 176.373 174.600 0.115 0.000 1.030 48 S CA 1.069 59.310 58.200 0.068 0.000 1.003 48 S CB -0.117 63.100 63.200 0.029 0.000 0.813 48 S HN 0.232 nan 8.310 nan 0.000 0.477 49 M N 0.572 120.251 119.600 0.132 0.000 2.334 49 M HA 0.120 4.596 4.480 -0.008 0.000 0.266 49 M C 2.539 179.093 176.300 0.424 0.000 1.082 49 M CA 0.933 56.384 55.300 0.251 0.000 1.141 49 M CB -1.514 31.238 32.600 0.253 0.000 1.380 49 M HN 0.353 nan 8.290 nan 0.000 0.440 50 A N 0.915 123.899 122.820 0.273 0.000 1.903 50 A HA -0.152 4.163 4.320 -0.008 0.000 0.219 50 A C 2.407 180.149 177.584 0.264 0.000 1.191 50 A CA 2.547 54.728 52.037 0.240 0.000 0.638 50 A CB -1.011 18.065 19.000 0.126 0.000 0.823 50 A HN 0.486 nan 8.150 nan 0.000 0.451 51 A N -2.251 120.699 122.820 0.217 0.000 1.969 51 A HA -0.121 4.194 4.320 -0.008 0.000 0.218 51 A C 1.954 179.669 177.584 0.218 0.000 1.169 51 A CA 1.484 53.628 52.037 0.179 0.000 0.635 51 A CB -0.792 18.293 19.000 0.140 0.000 0.810 51 A HN 0.854 nan 8.150 nan 0.000 0.445 52 W N -0.445 120.898 121.300 0.071 0.000 2.379 52 W HA -0.138 4.513 4.660 -0.014 0.000 0.307 52 W C 1.703 178.191 176.519 -0.051 0.000 1.200 52 W CA 1.868 59.205 57.345 -0.014 0.000 1.297 52 W CB -0.370 29.032 29.460 -0.098 0.000 1.140 52 W HN 0.295 nan 8.180 nan 0.000 0.507 53 F N 0.307 120.430 119.950 0.288 0.000 2.186 53 F HA -0.093 4.435 4.527 0.002 0.000 0.299 53 F C 2.527 178.321 175.800 -0.010 0.000 1.090 53 F CA 1.765 59.832 58.000 0.111 0.000 1.307 53 F CB -1.090 38.018 39.000 0.179 0.000 1.019 53 F HN -0.041 nan 8.300 nan 0.000 0.489 54 A N -0.702 122.238 122.820 0.200 0.000 1.930 54 A HA -0.146 4.170 4.320 -0.008 0.000 0.217 54 A C 2.201 179.788 177.584 0.004 0.000 1.175 54 A CA 2.131 54.222 52.037 0.090 0.000 0.627 54 A CB -1.199 17.852 19.000 0.085 0.000 0.815 54 A HN 0.308 nan 8.150 nan 0.000 0.443 55 T N -0.022 114.519 114.554 -0.021 0.000 2.777 55 T HA -0.110 4.236 4.350 -0.008 0.000 0.266 55 T C 1.922 176.545 174.700 -0.129 0.000 1.040 55 T CA 1.683 63.746 62.100 -0.062 0.000 1.141 55 T CB -0.164 68.683 68.868 -0.035 0.000 0.868 55 T HN 0.527 nan 8.240 nan 0.000 0.444 56 K N 0.627 120.930 120.400 -0.163 0.000 2.097 56 K HA 0.036 4.351 4.320 -0.008 0.000 0.205 56 K C 2.618 179.120 176.600 -0.164 0.000 1.050 56 K CA 0.797 56.996 56.287 -0.146 0.000 0.938 56 K CB -0.082 32.243 32.500 -0.291 0.000 0.718 56 K HN 0.219 nan 8.250 nan 0.000 0.442 57 R N 1.300 121.745 120.500 -0.091 0.000 2.070 57 R HA -0.162 4.174 4.340 -0.008 0.000 0.233 57 R C 2.419 178.649 176.300 -0.117 0.000 1.137 57 R CA 1.830 57.891 56.100 -0.064 0.000 0.945 57 R CB -0.206 30.093 30.300 -0.002 0.000 0.845 57 R HN 0.385 nan 8.270 nan 0.000 0.430 58 Q N -0.198 119.524 119.800 -0.130 0.000 2.488 58 Q HA -0.030 4.306 4.340 -0.008 0.000 0.211 58 Q C 0.608 176.473 176.000 -0.225 0.000 0.967 58 Q CA 0.962 56.682 55.803 -0.137 0.000 0.926 58 Q CB 0.169 28.850 28.738 -0.094 0.000 0.992 58 Q HN 0.254 nan 8.270 nan 0.000 0.506 59 N N 0.404 118.862 118.700 -0.404 0.000 2.171 59 N HA -0.048 4.687 4.740 -0.008 0.000 0.212 59 N C -0.452 174.721 175.510 -0.563 0.000 1.184 59 N CA 0.444 53.106 53.050 -0.647 0.000 0.888 59 N CB 0.702 38.337 38.487 -1.420 0.000 1.038 59 N HN 0.294 nan 8.380 nan 0.000 0.517 60 N N 0.396 118.897 118.700 -0.332 0.000 2.735 60 N HA -0.194 4.541 4.740 -0.008 0.000 0.248 60 N C -0.539 174.939 175.510 -0.054 0.000 1.083 60 N CA 0.194 53.157 53.050 -0.144 0.000 0.703 60 N CB -2.503 35.954 38.487 -0.050 0.000 1.005 60 N HN 0.295 nan 8.380 nan 0.000 0.550 61 F N 0.746 120.639 119.950 -0.095 0.000 2.504 61 F HA 0.345 4.867 4.527 -0.008 0.000 0.369 61 F C -0.897 174.658 175.800 -0.410 0.000 1.082 61 F CA -1.935 55.900 58.000 -0.275 0.000 1.216 61 F CB 0.803 39.655 39.000 -0.247 0.000 1.108 61 F HN 0.160 nan 8.300 nan 0.000 0.554 62 P HA 0.265 nan 4.420 nan 0.000 0.277 62 P C -0.707 176.413 177.300 -0.299 0.000 1.240 62 P CA -0.133 62.736 63.100 -0.385 0.000 0.798 62 P CB 1.539 32.900 31.700 -0.565 0.000 0.979 63 I N 2.521 123.016 120.570 -0.125 0.000 2.493 63 I HA 0.355 4.521 4.170 -0.008 0.000 0.279 63 I C 0.072 176.218 176.117 0.047 0.000 1.045 63 I CA -0.557 60.743 61.300 0.001 0.000 1.106 63 I CB 1.137 39.161 38.000 0.040 0.000 1.216 63 I HN 0.106 nan 8.210 nan 0.000 0.459 64 I N 5.078 125.691 120.570 0.072 0.000 2.331 64 I HA 0.506 4.671 4.170 -0.008 0.000 0.292 64 I C 0.780 177.012 176.117 0.191 0.000 0.998 64 I CA -0.266 61.080 61.300 0.077 0.000 1.267 64 I CB 1.453 39.436 38.000 -0.028 0.000 1.386 64 I HN 0.583 nan 8.210 nan 0.000 0.476 65 G N 4.227 113.137 108.800 0.182 0.000 2.420 65 G HA2 0.730 4.686 3.960 -0.008 0.000 0.331 65 G HA3 0.730 4.686 3.960 -0.008 0.000 0.331 65 G C -1.072 173.991 174.900 0.272 0.000 1.168 65 G CA -0.568 44.640 45.100 0.180 0.000 0.936 65 G HN 0.736 nan 8.290 nan 0.000 0.479 66 A N 0.771 123.715 122.820 0.207 0.000 2.304 66 A HA 0.758 5.074 4.320 -0.008 0.000 0.323 66 A C -0.816 176.802 177.584 0.056 0.000 1.195 66 A CA -0.593 51.543 52.037 0.165 0.000 0.826 66 A CB 1.798 20.764 19.000 -0.056 0.000 1.184 66 A HN 0.936 nan 8.150 nan 0.000 0.496 67 V N 3.755 123.724 119.914 0.091 0.000 2.709 67 V HA 0.319 4.434 4.120 -0.008 0.000 0.308 67 V C -0.376 175.737 176.094 0.032 0.000 1.062 67 V CA -0.838 61.483 62.300 0.034 0.000 0.901 67 V CB 2.034 33.898 31.823 0.067 0.000 1.003 67 V HN 1.137 nan 8.190 nan 0.000 0.425 68 N N 3.318 121.996 118.700 -0.037 0.000 2.327 68 N HA 0.093 4.829 4.740 -0.008 0.000 0.257 68 N C 0.968 176.478 175.510 0.000 0.000 1.281 68 N CA -0.233 52.805 53.050 -0.021 0.000 0.942 68 N CB 0.335 38.776 38.487 -0.078 0.000 1.199 68 N HN 0.682 nan 8.380 nan 0.000 0.532 69 E N -0.768 119.435 120.200 0.006 0.000 2.147 69 E HA -0.165 4.180 4.350 -0.008 0.000 0.199 69 E C 1.235 177.837 176.600 0.003 0.000 1.005 69 E CA 1.379 57.779 56.400 -0.000 0.000 0.810 69 E CB 0.025 29.728 29.700 0.005 0.000 0.736 69 E HN 0.461 nan 8.360 nan 0.000 0.460 70 V N -0.819 119.098 119.914 0.006 0.000 2.951 70 V HA -0.015 4.101 4.120 -0.008 0.000 0.255 70 V C 1.599 177.701 176.094 0.013 0.000 1.088 70 V CA 1.197 63.503 62.300 0.009 0.000 1.109 70 V CB 0.381 32.210 31.823 0.011 0.000 0.724 70 V HN 0.565 nan 8.190 nan 0.000 0.471 71 G N -0.343 108.466 108.800 0.016 0.000 2.168 71 G HA2 -0.198 3.758 3.960 -0.008 0.000 0.197 71 G HA3 -0.198 3.758 3.960 -0.008 0.000 0.197 71 G C 0.024 174.953 174.900 0.048 0.000 0.997 71 G CA -0.184 44.939 45.100 0.038 0.000 0.658 71 G HN 0.505 nan 8.290 nan 0.000 0.513 72 Q N -0.222 119.584 119.800 0.009 0.000 2.314 72 Q HA 0.554 4.890 4.340 -0.008 0.000 0.258 72 Q C 0.152 176.130 176.000 -0.035 0.000 0.954 72 Q CA -0.593 55.206 55.803 -0.006 0.000 0.890 72 Q CB 1.718 30.427 28.738 -0.049 0.000 1.210 72 Q HN 0.296 nan 8.270 nan 0.000 0.410 73 L N 3.868 125.099 121.223 0.014 0.000 2.369 73 L HA 0.027 4.363 4.340 -0.008 0.000 0.279 73 L C 0.048 176.881 176.870 -0.062 0.000 1.108 73 L CA 0.801 55.645 54.840 0.006 0.000 0.852 73 L CB 0.254 42.359 42.059 0.076 0.000 1.169 73 L HN 0.734 nan 8.230 nan 0.000 0.452 74 L N 4.745 125.885 121.223 -0.137 0.000 2.513 74 L HA 0.468 4.803 4.340 -0.008 0.000 0.222 74 L C 0.945 177.814 176.870 -0.003 0.000 1.096 74 L CA 0.335 55.019 54.840 -0.260 0.000 0.857 74 L CB -0.351 41.423 42.059 -0.475 0.000 1.026 74 L HN 0.816 nan 8.230 nan 0.000 0.469 75 G N 0.205 109.056 108.800 0.084 0.000 2.340 75 G HA2 0.390 4.346 3.960 -0.008 0.000 0.298 75 G HA3 0.390 4.346 3.960 -0.008 0.000 0.298 75 G C -1.902 173.145 174.900 0.245 0.000 1.498 75 G CA -0.546 44.639 45.100 0.143 0.000 0.847 75 G HN -0.044 nan 8.290 nan 0.000 0.594 76 F N -1.209 118.807 119.950 0.111 0.000 2.668 76 F HA 0.936 5.461 4.527 -0.002 0.000 0.309 76 F C -0.464 175.430 175.800 0.157 0.000 1.117 76 F CA -1.035 57.037 58.000 0.120 0.000 0.951 76 F CB 1.443 40.512 39.000 0.114 0.000 1.323 76 F HN 1.345 nan 8.300 nan 0.000 0.451 77 A N 1.597 124.567 122.820 0.250 0.000 2.435 77 A HA 0.882 5.197 4.320 -0.008 0.000 0.304 77 A C -1.050 176.686 177.584 0.254 0.000 1.064 77 A CA -0.301 51.821 52.037 0.141 0.000 0.727 77 A CB 1.709 20.751 19.000 0.070 0.000 1.284 77 A HN 1.285 nan 8.150 nan 0.000 0.415 78 S N -0.275 115.570 115.700 0.242 0.000 2.671 78 S HA 0.857 5.322 4.470 -0.008 0.000 0.277 78 S C -1.962 172.754 174.600 0.192 0.000 1.165 78 S CA -0.242 58.041 58.200 0.138 0.000 0.822 78 S CB 1.039 64.368 63.200 0.216 0.000 1.150 78 S HN 1.753 nan 8.310 nan 0.000 0.479 79 W N 0.506 121.812 121.300 0.010 0.000 3.047 79 W HA 0.902 5.559 4.660 -0.005 0.000 0.341 79 W C -0.373 175.863 176.519 -0.471 0.000 1.225 79 W CA -0.505 56.778 57.345 -0.104 0.000 1.150 79 W CB 0.454 29.890 29.460 -0.041 0.000 1.470 79 W HN 0.942 nan 8.180 nan 0.000 0.578 80 G N -0.016 108.695 108.800 -0.149 0.000 2.782 80 G HA2 0.472 4.428 3.960 -0.008 0.000 0.304 80 G HA3 0.472 4.428 3.960 -0.008 0.000 0.304 80 G C -1.128 173.514 174.900 -0.431 0.000 1.315 80 G CA -0.483 44.112 45.100 -0.841 0.000 0.791 80 G HN 0.955 nan 8.290 nan 0.000 0.519 81 S N -0.882 114.688 115.700 -0.215 0.000 2.549 81 S HA 0.171 4.637 4.470 -0.008 0.000 0.286 81 S C 0.965 175.609 174.600 0.075 0.000 1.314 81 S CA 0.000 58.227 58.200 0.045 0.000 1.062 81 S CB 0.175 63.452 63.200 0.129 0.000 0.865 81 S HN 0.636 nan 8.310 nan 0.000 0.498 82 F N 5.071 124.993 119.950 -0.047 0.000 2.123 82 F HA 0.353 4.875 4.527 -0.008 0.000 0.289 82 F C 1.158 176.876 175.800 -0.136 0.000 1.099 82 F CA 0.331 58.290 58.000 -0.068 0.000 1.234 82 F CB 0.211 39.180 39.000 -0.053 0.000 1.034 82 F HN 0.504 nan 8.300 nan 0.000 0.479 83 R N -0.027 120.166 120.500 -0.512 0.000 2.621 83 R HA 0.537 4.873 4.340 -0.008 0.000 0.292 83 R C -0.988 175.166 176.300 -0.243 0.000 0.969 83 R CA -0.565 55.170 56.100 -0.608 0.000 0.887 83 R CB 1.753 31.398 30.300 -1.091 0.000 1.180 83 R HN 0.133 nan 8.270 nan 0.000 0.450 84 A N 4.019 126.642 122.820 -0.328 0.000 3.004 84 A HA 0.462 4.778 4.320 -0.008 0.000 0.286 84 A C -0.961 176.214 177.584 -0.682 0.000 1.632 84 A CA 0.092 51.914 52.037 -0.358 0.000 1.339 84 A CB -0.606 18.184 19.000 -0.349 0.000 1.136 84 A HN 0.547 nan 8.150 nan 0.000 0.577 85 F N 0.311 120.337 119.950 0.126 0.000 2.619 85 F HA 0.414 4.937 4.527 -0.006 0.000 0.308 85 F C -1.944 173.960 175.800 0.172 0.000 1.097 85 F CA -1.776 56.325 58.000 0.168 0.000 0.953 85 F CB 1.897 41.054 39.000 0.262 0.000 1.287 85 F HN 0.147 nan 8.300 nan 0.000 0.446 86 P HA -0.188 nan 4.420 nan 0.000 0.216 86 P C 1.340 178.699 177.300 0.098 0.000 1.150 86 P CA 1.889 65.068 63.100 0.132 0.000 0.837 86 P CB 0.086 31.838 31.700 0.088 0.000 0.786 87 A N -1.837 121.032 122.820 0.082 0.000 2.125 87 A HA -0.169 4.147 4.320 -0.008 0.000 0.219 87 A C 1.339 178.840 177.584 -0.140 0.000 1.156 87 A CA 1.109 53.100 52.037 -0.076 0.000 0.671 87 A CB -1.605 17.273 19.000 -0.203 0.000 0.794 87 A HN 0.245 nan 8.150 nan 0.000 0.459 88 Y N 0.397 120.773 120.300 0.128 0.000 2.470 88 Y HA 0.045 4.591 4.550 -0.007 0.000 0.284 88 Y C 1.989 177.940 175.900 0.086 0.000 1.188 88 Y CA 0.463 58.653 58.100 0.150 0.000 1.269 88 Y CB -0.031 38.555 38.460 0.210 0.000 1.094 88 Y HN 0.499 nan 8.280 nan 0.000 0.518 89 K N -0.710 119.727 120.400 0.060 0.000 2.286 89 K HA -0.226 4.089 4.320 -0.008 0.000 0.203 89 K C 0.218 176.686 176.600 -0.219 0.000 1.045 89 K CA 1.831 58.034 56.287 -0.140 0.000 0.935 89 K CB -0.504 31.766 32.500 -0.384 0.000 0.737 89 K HN 0.358 nan 8.250 nan 0.000 0.460 90 Y N 1.405 121.772 120.300 0.111 0.000 2.485 90 Y HA 0.225 4.771 4.550 -0.007 0.000 0.260 90 Y C 0.068 176.007 175.900 0.064 0.000 1.173 90 Y CA -0.216 57.931 58.100 0.077 0.000 1.252 90 Y CB 0.835 39.340 38.460 0.075 0.000 1.123 90 Y HN -0.101 nan 8.280 nan 0.000 0.524 91 T N 1.828 116.503 114.554 0.202 0.000 2.792 91 T HA 0.582 4.927 4.350 -0.008 0.000 0.280 91 T C -0.475 174.263 174.700 0.063 0.000 0.990 91 T CA -0.642 61.541 62.100 0.138 0.000 0.960 91 T CB 1.380 70.420 68.868 0.287 0.000 0.939 91 T HN -0.014 nan 8.240 nan 0.000 0.439 92 V N 1.026 120.879 119.914 -0.102 0.000 2.864 92 V HA 0.744 4.859 4.120 -0.008 0.000 0.314 92 V C -0.463 175.611 176.094 -0.034 0.000 1.073 92 V CA -1.154 61.049 62.300 -0.162 0.000 0.956 92 V CB 2.025 33.446 31.823 -0.671 0.000 1.023 92 V HN 0.884 nan 8.190 nan 0.000 0.435 93 E N 2.138 122.382 120.200 0.074 0.000 2.151 93 E HA 0.500 4.846 4.350 -0.008 0.000 0.275 93 E C -0.821 175.875 176.600 0.160 0.000 0.936 93 E CA -0.626 55.844 56.400 0.118 0.000 0.777 93 E CB 1.016 30.849 29.700 0.221 0.000 1.108 93 E HN 1.084 nan 8.360 nan 0.000 0.401 94 H N 1.007 120.162 119.070 0.143 0.000 2.595 94 H HA 0.744 5.296 4.556 -0.008 0.000 0.346 94 H C -0.870 174.512 175.328 0.090 0.000 1.181 94 H CA -0.836 55.323 56.048 0.185 0.000 1.242 94 H CB 1.853 31.749 29.762 0.223 0.000 1.652 94 H HN 0.237 nan 8.280 nan 0.000 0.548 95 S N 0.290 116.075 115.700 0.141 0.000 2.556 95 S HA 0.516 4.981 4.470 -0.008 0.000 0.271 95 S C -1.702 172.836 174.600 -0.103 0.000 1.135 95 S CA -0.662 57.490 58.200 -0.081 0.000 0.858 95 S CB 1.967 65.110 63.200 -0.095 0.000 1.114 95 S HN 0.766 nan 8.310 nan 0.000 0.468 96 V N 3.189 122.863 119.914 -0.400 0.000 2.686 96 V HA 0.747 4.862 4.120 -0.008 0.000 0.306 96 V C -2.405 173.265 176.094 -0.707 0.000 1.065 96 V CA -0.352 61.712 62.300 -0.394 0.000 0.894 96 V CB 1.393 33.109 31.823 -0.178 0.000 1.004 96 V HN 0.883 nan 8.190 nan 0.000 0.424 97 Y N 6.472 126.467 120.300 -0.510 0.000 2.391 97 Y HA 0.701 5.248 4.550 -0.005 0.000 0.341 97 Y C -0.040 175.685 175.900 -0.292 0.000 0.965 97 Y CA -1.081 56.774 58.100 -0.409 0.000 1.067 97 Y CB 1.974 40.129 38.460 -0.509 0.000 1.199 97 Y HN 0.415 nan 8.280 nan 0.000 0.450 98 I N 2.938 123.512 120.570 0.006 0.000 2.441 98 I HA 0.155 4.320 4.170 -0.008 0.000 0.295 98 I C 0.353 176.550 176.117 0.134 0.000 0.994 98 I CA -0.898 60.437 61.300 0.059 0.000 1.144 98 I CB 1.133 39.151 38.000 0.031 0.000 1.314 98 I HN 0.706 nan 8.210 nan 0.000 0.445 99 H N 6.355 125.490 119.070 0.108 0.000 3.001 99 H HA -0.032 4.519 4.556 -0.009 0.000 0.334 99 H C 0.954 176.375 175.328 0.154 0.000 1.034 99 H CA 0.746 56.884 56.048 0.150 0.000 1.420 99 H CB 1.125 31.003 29.762 0.193 0.000 1.405 99 H HN 0.616 nan 8.280 nan 0.000 0.593 100 K N 3.071 123.407 120.400 -0.107 0.000 2.281 100 K HA -0.139 4.177 4.320 -0.008 0.000 0.203 100 K C 0.323 177.006 176.600 0.140 0.000 1.046 100 K CA 1.778 58.067 56.287 0.004 0.000 0.938 100 K CB 0.293 32.733 32.500 -0.100 0.000 0.737 100 K HN 0.409 nan 8.250 nan 0.000 0.458 101 D N -0.358 120.286 120.400 0.407 0.000 2.339 101 D HA 0.002 4.637 4.640 -0.008 0.000 0.217 101 D C -0.048 176.105 176.300 -0.244 0.000 1.050 101 D CA 0.539 54.579 54.000 0.067 0.000 0.856 101 D CB 0.221 41.024 40.800 0.005 0.000 0.922 101 D HN 0.346 nan 8.370 nan 0.000 0.518 102 Y N 0.195 120.574 120.300 0.131 0.000 2.715 102 Y HA 0.263 4.809 4.550 -0.007 0.000 0.255 102 Y C 0.584 176.499 175.900 0.026 0.000 1.139 102 Y CA -0.592 57.539 58.100 0.053 0.000 1.151 102 Y CB 0.464 38.941 38.460 0.029 0.000 1.201 102 Y HN -0.364 nan 8.280 nan 0.000 0.556 103 R N -0.139 120.423 120.500 0.104 0.000 2.531 103 R HA 0.456 4.792 4.340 -0.008 0.000 0.273 103 R C 1.096 177.407 176.300 0.020 0.000 1.070 103 R CA 0.418 56.548 56.100 0.050 0.000 1.112 103 R CB 0.558 30.873 30.300 0.026 0.000 1.049 103 R HN 0.478 nan 8.270 nan 0.000 0.508 104 G N 1.066 109.868 108.800 0.003 0.000 2.143 104 G HA2 -0.243 3.713 3.960 -0.008 0.000 0.248 104 G HA3 -0.243 3.713 3.960 -0.008 0.000 0.248 104 G C 0.403 175.307 174.900 0.005 0.000 0.991 104 G CA 0.068 45.164 45.100 -0.007 0.000 0.689 104 G HN 0.534 nan 8.290 nan 0.000 0.522 105 L N -0.490 120.746 121.223 0.021 0.000 2.693 105 L HA 0.445 4.780 4.340 -0.008 0.000 0.235 105 L C 2.045 178.939 176.870 0.041 0.000 1.127 105 L CA 0.510 55.379 54.840 0.047 0.000 0.914 105 L CB 0.176 42.288 42.059 0.088 0.000 1.193 105 L HN 0.943 nan 8.230 nan 0.000 0.502 106 G N 0.322 109.105 108.800 -0.028 0.000 2.141 106 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.242 106 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.242 106 G C 0.852 175.623 174.900 -0.215 0.000 0.982 106 G CA 0.322 45.340 45.100 -0.135 0.000 0.662 106 G HN 0.272 nan 8.290 nan 0.000 0.527 107 L N 1.109 122.283 121.223 -0.081 0.000 2.093 107 L HA -0.085 4.250 4.340 -0.008 0.000 0.208 107 L C 3.100 179.917 176.870 -0.089 0.000 1.085 107 L CA 2.223 57.006 54.840 -0.095 0.000 0.755 107 L CB -0.475 41.499 42.059 -0.141 0.000 0.904 107 L HN 0.533 nan 8.230 nan 0.000 0.435 108 S N -0.687 114.950 115.700 -0.104 0.000 2.423 108 S HA -0.219 4.247 4.470 -0.008 0.000 0.231 108 S C 1.888 176.418 174.600 -0.117 0.000 1.014 108 S CA 0.989 59.127 58.200 -0.104 0.000 0.965 108 S CB -0.219 62.907 63.200 -0.123 0.000 0.785 108 S HN 0.376 nan 8.310 nan 0.000 0.495 109 K N 1.045 121.344 120.400 -0.168 0.000 2.025 109 K HA -0.163 4.152 4.320 -0.008 0.000 0.207 109 K C 2.085 178.637 176.600 -0.079 0.000 1.049 109 K CA 1.434 57.614 56.287 -0.180 0.000 0.933 109 K CB -0.362 31.983 32.500 -0.259 0.000 0.714 109 K HN 0.422 nan 8.250 nan 0.000 0.438 110 H N 0.920 120.040 119.070 0.085 0.000 2.352 110 H HA -0.128 4.423 4.556 -0.008 0.000 0.299 110 H C 2.274 177.782 175.328 0.299 0.000 1.097 110 H CA 1.488 57.683 56.048 0.246 0.000 1.311 110 H CB -0.304 29.657 29.762 0.331 0.000 1.377 110 H HN 0.207 nan 8.280 nan 0.000 0.504 111 L N -0.286 121.118 121.223 0.301 0.000 2.093 111 L HA -0.151 4.184 4.340 -0.008 0.000 0.208 111 L C 2.551 179.450 176.870 0.048 0.000 1.085 111 L CA 0.508 55.473 54.840 0.208 0.000 0.755 111 L CB -0.166 41.970 42.059 0.127 0.000 0.904 111 L HN 0.181 nan 8.230 nan 0.000 0.435 112 M N -0.504 119.096 119.600 0.001 0.000 2.132 112 M HA -0.169 4.306 4.480 -0.008 0.000 0.263 112 M C 1.929 178.215 176.300 -0.022 0.000 1.065 112 M CA 1.674 56.934 55.300 -0.066 0.000 1.122 112 M CB -1.343 31.158 32.600 -0.166 0.000 1.365 112 M HN 0.268 nan 8.290 nan 0.000 0.411 113 N N -0.056 118.659 118.700 0.025 0.000 2.069 113 N HA -0.231 4.505 4.740 -0.008 0.000 0.191 113 N C 1.627 177.143 175.510 0.010 0.000 1.031 113 N CA 1.500 54.577 53.050 0.044 0.000 0.852 113 N CB -0.071 38.481 38.487 0.108 0.000 1.018 113 N HN 0.270 nan 8.380 nan 0.000 0.423 114 E N 0.711 120.882 120.200 -0.049 0.000 2.106 114 E HA -0.113 4.232 4.350 -0.008 0.000 0.192 114 E C 1.754 178.274 176.600 -0.133 0.000 0.984 114 E CA 0.580 56.843 56.400 -0.228 0.000 0.806 114 E CB -0.181 29.034 29.700 -0.809 0.000 0.750 114 E HN 0.221 nan 8.360 nan 0.000 0.458 115 L N 0.273 121.457 121.223 -0.066 0.000 2.046 115 L HA -0.070 4.266 4.340 -0.008 0.000 0.208 115 L C 2.110 179.064 176.870 0.141 0.000 1.077 115 L CA 1.525 56.398 54.840 0.055 0.000 0.747 115 L CB -0.366 41.740 42.059 0.079 0.000 0.896 115 L HN 0.264 nan 8.230 nan 0.000 0.432 116 I N -0.673 119.931 120.570 0.056 0.000 2.163 116 I HA -0.360 3.806 4.170 -0.008 0.000 0.243 116 I C 2.415 178.559 176.117 0.046 0.000 1.085 116 I CA 1.492 62.813 61.300 0.034 0.000 1.347 116 I CB -0.389 37.606 38.000 -0.008 0.000 1.044 116 I HN 0.244 nan 8.210 nan 0.000 0.408 117 K N 0.198 120.619 120.400 0.034 0.000 2.057 117 K HA -0.225 4.090 4.320 -0.008 0.000 0.207 117 K C 2.258 178.903 176.600 0.075 0.000 1.049 117 K CA 1.249 57.557 56.287 0.035 0.000 0.931 117 K CB -0.204 32.304 32.500 0.013 0.000 0.714 117 K HN 0.046 nan 8.250 nan 0.000 0.440 118 R N 1.129 121.696 120.500 0.111 0.000 2.120 118 R HA -0.069 4.266 4.340 -0.008 0.000 0.234 118 R C 1.897 178.409 176.300 0.354 0.000 1.123 118 R CA 1.512 57.727 56.100 0.192 0.000 0.975 118 R CB -0.444 29.940 30.300 0.139 0.000 0.866 118 R HN 0.226 nan 8.270 nan 0.000 0.446 119 A N -0.552 122.467 122.820 0.331 0.000 1.897 119 A HA -0.038 4.277 4.320 -0.008 0.000 0.215 119 A C 2.264 179.876 177.584 0.047 0.000 1.181 119 A CA 1.389 53.495 52.037 0.115 0.000 0.620 119 A CB -0.646 18.283 19.000 -0.118 0.000 0.821 119 A HN 0.158 nan 8.150 nan 0.000 0.443 120 V N 0.497 120.437 119.914 0.043 0.000 2.252 120 V HA -0.315 3.800 4.120 -0.008 0.000 0.249 120 V C 2.363 178.493 176.094 0.059 0.000 1.056 120 V CA 2.464 64.781 62.300 0.027 0.000 1.022 120 V CB -0.859 30.973 31.823 0.014 0.000 0.641 120 V HN 0.667 nan 8.190 nan 0.000 0.445 121 E N -0.114 120.138 120.200 0.088 0.000 2.333 121 E HA -0.129 4.217 4.350 -0.008 0.000 0.198 121 E C 1.886 178.564 176.600 0.130 0.000 1.007 121 E CA 1.294 57.752 56.400 0.097 0.000 0.845 121 E CB -0.099 29.659 29.700 0.098 0.000 0.766 121 E HN 0.545 nan 8.360 nan 0.000 0.507 122 S N 0.137 115.942 115.700 0.175 0.000 2.557 122 S HA 0.045 4.510 4.470 -0.008 0.000 0.223 122 S C 0.011 174.714 174.600 0.171 0.000 0.969 122 S CA -0.153 58.178 58.200 0.219 0.000 0.927 122 S CB 0.493 63.937 63.200 0.406 0.000 0.806 122 S HN 0.140 nan 8.310 nan 0.000 0.489 123 E N -0.061 120.212 120.200 0.121 0.000 3.547 123 E HA -0.126 4.220 4.350 -0.008 0.000 0.309 123 E C -0.262 176.428 176.600 0.151 0.000 0.855 123 E CA 0.234 56.709 56.400 0.124 0.000 1.122 123 E CB -2.187 27.621 29.700 0.180 0.000 1.569 123 E HN 0.361 nan 8.360 nan 0.000 0.429 124 V N 0.827 120.775 119.914 0.057 0.000 2.740 124 V HA -0.015 4.100 4.120 -0.008 0.000 0.303 124 V C 1.632 177.754 176.094 0.048 0.000 1.054 124 V CA 1.157 63.453 62.300 -0.005 0.000 1.106 124 V CB 1.240 32.893 31.823 -0.284 0.000 0.957 124 V HN 0.303 nan 8.190 nan 0.000 0.486 125 H N 3.220 122.279 119.070 -0.020 0.000 2.481 125 H HA 0.375 4.926 4.556 -0.008 0.000 0.291 125 H C -0.002 175.277 175.328 -0.083 0.000 1.009 125 H CA 0.649 56.656 56.048 -0.069 0.000 1.282 125 H CB 0.733 30.448 29.762 -0.079 0.000 1.457 125 H HN 0.362 nan 8.280 nan 0.000 0.525 126 V N 2.330 122.169 119.914 -0.125 0.000 2.577 126 V HA 0.309 4.424 4.120 -0.008 0.000 0.303 126 V C -0.657 175.347 176.094 -0.150 0.000 1.042 126 V CA -0.642 61.540 62.300 -0.197 0.000 0.872 126 V CB 1.763 33.502 31.823 -0.140 0.000 0.998 126 V HN 0.229 nan 8.190 nan 0.000 0.423 127 M N 4.592 124.113 119.600 -0.131 0.000 2.238 127 M HA 0.619 5.094 4.480 -0.008 0.000 0.350 127 M C -0.996 175.430 176.300 0.210 0.000 1.138 127 M CA -0.689 54.632 55.300 0.035 0.000 1.040 127 M CB 1.917 34.580 32.600 0.105 0.000 1.639 127 M HN 0.362 nan 8.290 nan 0.000 0.451 128 V N 2.145 122.151 119.914 0.153 0.000 2.448 128 V HA 0.683 4.798 4.120 -0.008 0.000 0.295 128 V C 0.310 176.442 176.094 0.062 0.000 1.025 128 V CA -0.713 61.626 62.300 0.065 0.000 0.859 128 V CB 1.782 33.326 31.823 -0.465 0.000 0.988 128 V HN 1.008 nan 8.190 nan 0.000 0.431 129 G N 2.184 111.010 108.800 0.043 0.000 2.368 129 G HA2 0.463 4.418 3.960 -0.008 0.000 0.320 129 G HA3 0.463 4.418 3.960 -0.008 0.000 0.320 129 G C -0.660 174.089 174.900 -0.252 0.000 1.158 129 G CA -0.367 44.502 45.100 -0.386 0.000 0.912 129 G HN 0.825 nan 8.290 nan 0.000 0.456 130 C N 6.079 125.198 119.300 -0.303 0.000 2.251 130 C HA 0.770 5.226 4.460 -0.008 0.000 0.323 130 C C 0.249 174.986 174.990 -0.422 0.000 1.241 130 C CA -0.904 57.861 59.018 -0.421 0.000 1.601 130 C CB -1.804 25.715 27.740 -0.369 0.000 2.251 130 C HN 0.636 nan 8.230 nan 0.000 0.488 131 I N 3.228 123.558 120.570 -0.400 0.000 2.934 131 I HA 0.520 4.686 4.170 -0.008 0.000 0.306 131 I C -0.513 175.486 176.117 -0.197 0.000 1.110 131 I CA -0.450 60.669 61.300 -0.302 0.000 1.019 131 I CB 1.645 39.426 38.000 -0.366 0.000 1.227 131 I HN 0.404 nan 8.210 nan 0.000 0.434 132 D N 3.435 123.780 120.400 -0.092 0.000 2.450 132 D HA 0.140 4.775 4.640 -0.008 0.000 0.247 132 D C 1.040 177.316 176.300 -0.041 0.000 1.162 132 D CA 0.391 54.390 54.000 -0.002 0.000 0.879 132 D CB 1.912 42.736 40.800 0.040 0.000 1.163 132 D HN 0.732 nan 8.370 nan 0.000 0.472 133 A N 3.068 125.883 122.820 -0.010 0.000 2.216 133 A HA -0.108 4.207 4.320 -0.008 0.000 0.214 133 A C 1.737 179.314 177.584 -0.012 0.000 1.160 133 A CA 1.624 53.655 52.037 -0.009 0.000 0.725 133 A CB -0.338 18.684 19.000 0.036 0.000 0.784 133 A HN 0.657 nan 8.150 nan 0.000 0.472 134 T N -3.523 111.026 114.554 -0.009 0.000 3.054 134 T HA 0.096 4.441 4.350 -0.008 0.000 0.255 134 T C 0.487 175.168 174.700 -0.032 0.000 1.035 134 T CA -0.045 62.048 62.100 -0.011 0.000 0.941 134 T CB -0.394 68.478 68.868 0.006 0.000 1.026 134 T HN 0.230 nan 8.240 nan 0.000 0.533 135 N N 2.183 120.850 118.700 -0.054 0.000 2.605 135 N HA 0.118 4.853 4.740 -0.008 0.000 0.258 135 N C 1.163 176.613 175.510 -0.100 0.000 1.156 135 N CA -0.064 52.942 53.050 -0.073 0.000 1.008 135 N CB 0.643 39.076 38.487 -0.090 0.000 1.354 135 N HN 0.091 nan 8.380 nan 0.000 0.509 136 V N 3.268 123.137 119.914 -0.075 0.000 2.343 136 V HA -0.257 3.859 4.120 -0.008 0.000 0.247 136 V C 2.333 178.371 176.094 -0.093 0.000 1.051 136 V CA 2.233 64.487 62.300 -0.077 0.000 1.036 136 V CB -0.843 30.951 31.823 -0.049 0.000 0.654 136 V HN 0.714 nan 8.190 nan 0.000 0.451 137 A N -1.041 121.729 122.820 -0.083 0.000 1.933 137 A HA -0.227 4.088 4.320 -0.008 0.000 0.218 137 A C 2.542 180.065 177.584 -0.102 0.000 1.175 137 A CA 2.262 54.251 52.037 -0.081 0.000 0.628 137 A CB -0.677 18.283 19.000 -0.067 0.000 0.814 137 A HN 0.472 nan 8.150 nan 0.000 0.444 138 S N -0.690 114.936 115.700 -0.124 0.000 2.387 138 S HA -0.035 4.430 4.470 -0.008 0.000 0.226 138 S C 1.884 176.358 174.600 -0.211 0.000 1.026 138 S CA 1.003 59.124 58.200 -0.132 0.000 0.972 138 S CB -0.493 62.605 63.200 -0.170 0.000 0.814 138 S HN 0.487 nan 8.310 nan 0.000 0.477 139 I N 1.352 121.726 120.570 -0.327 0.000 2.163 139 I HA -0.258 3.908 4.170 -0.008 0.000 0.243 139 I C 2.737 178.673 176.117 -0.301 0.000 1.085 139 I CA 1.470 62.463 61.300 -0.511 0.000 1.347 139 I CB -0.438 37.343 38.000 -0.365 0.000 1.044 139 I HN 0.401 nan 8.210 nan 0.000 0.408 140 Q N 0.166 119.869 119.800 -0.161 0.000 2.084 140 Q HA -0.238 4.097 4.340 -0.008 0.000 0.202 140 Q C 2.311 178.265 176.000 -0.077 0.000 0.978 140 Q CA 1.476 57.226 55.803 -0.089 0.000 0.844 140 Q CB -0.249 28.451 28.738 -0.063 0.000 0.898 140 Q HN 0.424 nan 8.270 nan 0.000 0.426 141 L N 0.132 121.298 121.223 -0.094 0.000 2.012 141 L HA -0.231 4.105 4.340 -0.008 0.000 0.210 141 L C 2.134 178.915 176.870 -0.149 0.000 1.073 141 L CA 1.891 56.659 54.840 -0.121 0.000 0.748 141 L CB -0.462 41.506 42.059 -0.152 0.000 0.891 141 L HN 0.275 nan 8.230 nan 0.000 0.431 142 H N -0.862 118.050 119.070 -0.264 0.000 2.389 142 H HA -0.112 4.440 4.556 -0.008 0.000 0.299 142 H C 2.179 177.533 175.328 0.043 0.000 1.081 142 H CA 1.760 57.644 56.048 -0.273 0.000 1.345 142 H CB 0.137 29.530 29.762 -0.615 0.000 1.393 142 H HN 0.585 nan 8.280 nan 0.000 0.520 143 Q N 0.527 120.381 119.800 0.090 0.000 2.050 143 Q HA -0.141 4.194 4.340 -0.008 0.000 0.202 143 Q C 2.577 178.640 176.000 0.105 0.000 0.980 143 Q CA 1.336 57.221 55.803 0.137 0.000 0.840 143 Q CB 0.038 28.829 28.738 0.088 0.000 0.898 143 Q HN 0.060 nan 8.270 nan 0.000 0.424 144 K N 0.861 121.289 120.400 0.048 0.000 2.103 144 K HA -0.093 4.223 4.320 -0.008 0.000 0.207 144 K C 1.784 178.414 176.600 0.051 0.000 1.048 144 K CA 0.951 57.256 56.287 0.030 0.000 0.930 144 K CB -0.507 31.988 32.500 -0.008 0.000 0.716 144 K HN 0.320 nan 8.250 nan 0.000 0.444 145 L N -1.104 120.172 121.223 0.090 0.000 2.599 145 L HA 0.229 4.565 4.340 -0.008 0.000 0.230 145 L C 1.733 178.680 176.870 0.128 0.000 1.141 145 L CA 0.744 55.660 54.840 0.127 0.000 0.877 145 L CB 0.013 42.189 42.059 0.195 0.000 1.009 145 L HN 0.632 nan 8.230 nan 0.000 0.447 146 G N -0.842 108.043 108.800 0.142 0.000 2.179 146 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.220 146 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.220 146 G C 0.212 175.144 174.900 0.052 0.000 0.990 146 G CA -0.619 44.513 45.100 0.054 0.000 0.646 146 G HN 0.148 nan 8.290 nan 0.000 0.517 147 F N 1.094 121.098 119.950 0.090 0.000 2.553 147 F HA 0.490 5.012 4.527 -0.008 0.000 0.356 147 F C 1.267 177.198 175.800 0.219 0.000 1.142 147 F CA 0.269 58.376 58.000 0.178 0.000 1.322 147 F CB 0.491 39.681 39.000 0.316 0.000 1.126 147 F HN 0.273 nan 8.300 nan 0.000 0.599 148 I N -0.899 119.870 120.570 0.333 0.000 2.648 148 I HA 0.341 4.506 4.170 -0.008 0.000 0.304 148 I C -0.326 175.895 176.117 0.173 0.000 1.009 148 I CA -0.715 60.733 61.300 0.247 0.000 1.114 148 I CB 1.389 39.449 38.000 0.100 0.000 1.293 148 I HN 0.548 nan 8.210 nan 0.000 0.449 149 H N 3.423 122.397 119.070 -0.159 0.000 3.089 149 H HA 0.208 4.760 4.556 -0.008 0.000 0.262 149 H C 0.222 175.364 175.328 -0.309 0.000 1.160 149 H CA -0.221 55.427 56.048 -0.667 0.000 1.482 149 H CB 0.935 30.349 29.762 -0.579 0.000 1.511 149 H HN 0.871 nan 8.280 nan 0.000 0.483 150 S N 3.045 118.643 115.700 -0.170 0.000 2.406 150 S HA 0.113 4.578 4.470 -0.008 0.000 0.228 150 S C 0.982 175.447 174.600 -0.226 0.000 1.020 150 S CA 0.658 58.778 58.200 -0.133 0.000 0.965 150 S CB 0.376 63.562 63.200 -0.023 0.000 0.798 150 S HN 0.955 nan 8.310 nan 0.000 0.488 151 G N -0.682 107.936 108.800 -0.303 0.000 2.327 151 G HA2 0.413 4.368 3.960 -0.008 0.000 0.291 151 G HA3 0.413 4.368 3.960 -0.008 0.000 0.291 151 G C -1.686 173.254 174.900 0.067 0.000 1.290 151 G CA -0.702 44.223 45.100 -0.292 0.000 0.857 151 G HN 0.026 nan 8.290 nan 0.000 0.520 152 T N 0.972 115.594 114.554 0.112 0.000 2.971 152 T HA 0.485 4.831 4.350 -0.008 0.000 0.304 152 T C -0.395 174.411 174.700 0.177 0.000 1.038 152 T CA -0.467 61.759 62.100 0.209 0.000 1.007 152 T CB 1.307 70.290 68.868 0.192 0.000 1.055 152 T HN 0.537 nan 8.240 nan 0.000 0.451 153 I N 3.670 124.377 120.570 0.229 0.000 2.269 153 I HA 0.182 4.348 4.170 -0.008 0.000 0.293 153 I C 0.806 176.997 176.117 0.123 0.000 1.106 153 I CA -0.349 61.059 61.300 0.179 0.000 1.248 153 I CB 0.175 38.325 38.000 0.251 0.000 1.444 153 I HN 0.625 nan 8.210 nan 0.000 0.497 154 Q N 6.077 125.922 119.800 0.076 0.000 2.300 154 Q HA 0.058 4.394 4.340 -0.008 0.000 0.280 154 Q C 0.142 176.154 176.000 0.021 0.000 1.033 154 Q CA 0.105 55.937 55.803 0.049 0.000 0.903 154 Q CB 0.337 29.083 28.738 0.013 0.000 1.195 154 Q HN 0.422 nan 8.270 nan 0.000 0.386 155 Q N -0.017 119.818 119.800 0.059 0.000 2.475 155 Q HA -0.318 4.017 4.340 -0.008 0.000 0.280 155 Q C 0.473 176.549 176.000 0.127 0.000 1.234 155 Q CA 0.386 56.224 55.803 0.059 0.000 0.873 155 Q CB -1.645 26.888 28.738 -0.341 0.000 1.256 155 Q HN 0.842 nan 8.270 nan 0.000 0.475 156 A N -0.201 122.737 122.820 0.197 0.000 2.014 156 A HA 0.252 4.568 4.320 -0.008 0.000 0.218 156 A C 1.078 178.874 177.584 0.352 0.000 1.163 156 A CA 1.355 53.532 52.037 0.232 0.000 0.652 156 A CB 0.203 19.337 19.000 0.223 0.000 0.808 156 A HN 0.497 nan 8.150 nan 0.000 0.449 157 G N -2.399 106.650 108.800 0.415 0.000 2.511 157 G HA2 0.526 4.482 3.960 -0.008 0.000 0.318 157 G HA3 0.526 4.482 3.960 -0.008 0.000 0.318 157 G C -1.350 173.765 174.900 0.358 0.000 1.210 157 G CA -0.586 44.717 45.100 0.339 0.000 0.969 157 G HN 0.182 nan 8.290 nan 0.000 0.484 158 F N 0.685 120.640 119.950 0.009 0.000 2.562 158 F HA 0.724 5.246 4.527 -0.008 0.000 0.319 158 F C -0.270 175.436 175.800 -0.155 0.000 1.154 158 F CA -0.769 57.153 58.000 -0.131 0.000 0.931 158 F CB 1.925 40.770 39.000 -0.259 0.000 1.198 158 F HN 0.449 nan 8.300 nan 0.000 0.444 159 K N 4.695 124.712 120.400 -0.639 0.000 2.568 159 K HA 0.422 4.737 4.320 -0.008 0.000 0.273 159 K C -0.917 175.343 176.600 -0.567 0.000 0.951 159 K CA -0.650 55.315 56.287 -0.536 0.000 0.854 159 K CB 1.348 33.377 32.500 -0.786 0.000 1.424 159 K HN 0.440 nan 8.250 nan 0.000 0.427 160 F N 1.137 120.964 119.950 -0.204 0.000 3.090 160 F HA -0.192 4.330 4.527 -0.008 0.000 0.282 160 F C 0.961 176.584 175.800 -0.295 0.000 0.923 160 F CA 1.601 59.483 58.000 -0.196 0.000 0.977 160 F CB -2.135 36.765 39.000 -0.167 0.000 0.954 160 F HN 0.952 nan 8.300 nan 0.000 0.695 161 G N 0.303 108.933 108.800 -0.284 0.000 2.225 161 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.267 161 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.267 161 G C 0.303 174.820 174.900 -0.638 0.000 1.024 161 G CA 0.537 45.435 45.100 -0.337 0.000 0.784 161 G HN 1.037 nan 8.290 nan 0.000 0.507 162 R N -2.215 117.609 120.500 -1.126 0.000 2.739 162 R HA 0.594 4.929 4.340 -0.008 0.000 0.271 162 R C -0.649 175.123 176.300 -0.879 0.000 1.010 162 R CA -1.537 54.076 56.100 -0.812 0.000 0.897 162 R CB 0.914 31.040 30.300 -0.290 0.000 1.236 162 R HN 0.115 nan 8.270 nan 0.000 0.466 163 W N 2.015 123.219 121.300 -0.159 0.000 2.216 163 W HA 0.364 5.019 4.660 -0.008 0.000 0.326 163 W C -0.162 176.333 176.519 -0.039 0.000 1.319 163 W CA -0.590 56.767 57.345 0.020 0.000 1.213 163 W CB 0.746 30.280 29.460 0.124 0.000 1.171 163 W HN 0.183 nan 8.180 nan 0.000 0.557 164 L N 3.797 125.183 121.223 0.272 0.000 2.334 164 L HA 0.368 4.704 4.340 -0.008 0.000 0.276 164 L C -0.438 176.559 176.870 0.211 0.000 1.014 164 L CA -1.114 53.817 54.840 0.151 0.000 0.815 164 L CB 1.233 43.294 42.059 0.004 0.000 1.268 164 L HN 0.255 nan 8.230 nan 0.000 0.428 165 D N 2.568 123.063 120.400 0.157 0.000 2.274 165 D HA 0.391 5.027 4.640 -0.008 0.000 0.239 165 D C -0.182 176.177 176.300 0.099 0.000 1.104 165 D CA -0.109 53.968 54.000 0.128 0.000 0.840 165 D CB 2.160 43.017 40.800 0.096 0.000 1.100 165 D HN 0.528 nan 8.370 nan 0.000 0.477 166 A N 1.965 124.822 122.820 0.063 0.000 2.366 166 A HA 0.597 4.913 4.320 -0.008 0.000 0.322 166 A C 0.217 177.625 177.584 -0.293 0.000 1.397 166 A CA -0.626 51.323 52.037 -0.147 0.000 0.984 166 A CB 0.318 19.198 19.000 -0.201 0.000 1.149 166 A HN 0.551 nan 8.150 nan 0.000 0.540 167 A N 2.386 125.043 122.820 -0.272 0.000 2.310 167 A HA 0.730 5.046 4.320 -0.008 0.000 0.299 167 A C -0.760 176.608 177.584 -0.360 0.000 1.147 167 A CA -0.269 51.690 52.037 -0.131 0.000 0.818 167 A CB 0.039 19.039 19.000 0.001 0.000 1.096 167 A HN 0.677 nan 8.150 nan 0.000 0.495 168 F N 1.757 121.757 119.950 0.084 0.000 2.375 168 F HA 0.427 4.949 4.527 -0.008 0.000 0.361 168 F C -0.703 175.077 175.800 -0.033 0.000 1.117 168 F CA -0.030 57.991 58.000 0.035 0.000 1.037 168 F CB 1.154 40.169 39.000 0.025 0.000 1.192 168 F HN 0.489 nan 8.300 nan 0.000 0.452 169 Y N 2.353 122.722 120.300 0.115 0.000 2.330 169 Y HA 0.419 4.965 4.550 -0.008 0.000 0.336 169 Y C 0.025 176.144 175.900 0.364 0.000 1.036 169 Y CA -0.835 57.375 58.100 0.184 0.000 1.125 169 Y CB 1.518 39.967 38.460 -0.019 0.000 1.194 169 Y HN 0.518 nan 8.280 nan 0.000 0.469 170 Q N 2.793 122.878 119.800 0.475 0.000 2.387 170 Q HA 0.758 5.094 4.340 -0.008 0.000 0.273 170 Q C -2.165 173.876 176.000 0.069 0.000 1.089 170 Q CA -1.317 54.670 55.803 0.306 0.000 0.824 170 Q CB 2.692 31.459 28.738 0.049 0.000 1.367 170 Q HN 0.645 nan 8.270 nan 0.000 0.443 171 L N 1.356 122.380 121.223 -0.331 0.000 2.376 171 L HA 0.542 4.878 4.340 -0.008 0.000 0.275 171 L C -1.338 175.284 176.870 -0.413 0.000 0.987 171 L CA 0.082 54.522 54.840 -0.667 0.000 0.828 171 L CB 2.509 43.685 42.059 -1.473 0.000 1.249 171 L HN 0.822 nan 8.230 nan 0.000 0.409 172 T N 5.944 120.292 114.554 -0.343 0.000 2.799 172 T HA 0.595 4.941 4.350 -0.008 0.000 0.286 172 T C 0.033 174.528 174.700 -0.342 0.000 0.973 172 T CA -0.310 61.559 62.100 -0.386 0.000 1.035 172 T CB 0.773 69.439 68.868 -0.336 0.000 0.932 172 T HN 0.456 nan 8.240 nan 0.000 0.469 173 L N 1.911 122.912 121.223 -0.370 0.000 2.365 173 L HA 0.444 4.779 4.340 -0.008 0.000 0.267 173 L C 1.067 177.882 176.870 -0.093 0.000 1.033 173 L CA -0.988 53.732 54.840 -0.199 0.000 0.802 173 L CB 0.904 42.873 42.059 -0.150 0.000 1.267 173 L HN 0.536 nan 8.230 nan 0.000 0.457 174 D N -0.411 119.960 120.400 -0.048 0.000 2.224 174 D HA -0.046 4.590 4.640 -0.008 0.000 0.205 174 D C 0.897 177.196 176.300 -0.001 0.000 0.965 174 D CA 0.824 54.814 54.000 -0.016 0.000 0.852 174 D CB 0.079 40.857 40.800 -0.037 0.000 0.947 174 D HN 0.688 nan 8.370 nan 0.000 0.494 175 T N -0.508 114.046 114.554 -0.001 0.000 2.849 175 T HA 0.420 4.765 4.350 -0.008 0.000 0.284 175 T C -2.700 172.012 174.700 0.020 0.000 1.004 175 T CA -1.727 60.357 62.100 -0.026 0.000 1.021 175 T CB 1.651 70.510 68.868 -0.016 0.000 1.013 175 T HN -0.214 nan 8.240 nan 0.000 0.527 176 P HA 0.281 nan 4.420 nan 0.000 0.281 176 P C 0.520 177.656 177.300 -0.274 0.000 1.249 176 P CA -0.812 62.165 63.100 -0.205 0.000 0.810 176 P CB 0.723 32.232 31.700 -0.318 0.000 1.008 177 L N 1.938 122.986 121.223 -0.291 0.000 2.179 177 L HA 0.016 4.352 4.340 -0.008 0.000 0.208 177 L C 0.651 177.157 176.870 -0.606 0.000 1.096 177 L CA 1.733 56.286 54.840 -0.478 0.000 0.779 177 L CB -0.644 41.048 42.059 -0.613 0.000 0.922 177 L HN 0.377 nan 8.230 nan 0.000 0.443 178 H N 0.291 119.298 119.070 -0.105 0.000 2.336 178 H HA 0.409 4.961 4.556 -0.008 0.000 0.230 178 H C -2.235 173.031 175.328 -0.103 0.000 1.426 178 H CA -2.043 53.954 56.048 -0.086 0.000 1.359 178 H CB -0.387 29.353 29.762 -0.037 0.000 1.555 178 H HN 0.231 nan 8.280 nan 0.000 0.512 179 P HA 0.179 nan 4.420 nan 0.000 0.272 179 P C -0.322 176.998 177.300 0.034 0.000 1.223 179 P CA -0.188 62.785 63.100 -0.212 0.000 0.784 179 P CB 1.741 33.117 31.700 -0.539 0.000 0.923 180 Q N 0.601 120.520 119.800 0.199 0.000 2.309 180 Q HA 0.273 4.608 4.340 -0.008 0.000 0.273 180 Q C -1.050 175.041 176.000 0.152 0.000 1.040 180 Q CA -0.765 55.121 55.803 0.138 0.000 0.834 180 Q CB 1.933 30.737 28.738 0.109 0.000 1.345 180 Q HN 0.397 nan 8.270 nan 0.000 0.414 181 D N 1.448 121.902 120.400 0.090 0.000 2.370 181 D HA -0.031 4.605 4.640 -0.008 0.000 0.235 181 D C -0.301 176.028 176.300 0.049 0.000 1.228 181 D CA 0.846 54.884 54.000 0.062 0.000 0.884 181 D CB 0.629 41.450 40.800 0.034 0.000 1.201 181 D HN 0.236 nan 8.370 nan 0.000 0.456 182 D N 0.000 120.417 120.400 0.029 0.000 6.856 182 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 182 D CA 0.000 54.011 54.000 0.018 0.000 0.868 182 D CB 0.000 40.805 40.800 0.008 0.000 0.688 182 D HN 0.000 nan 8.370 nan 0.000 0.683