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 2h5n_1_B DATA FIRST_RESID 10 DATA SEQUENCE IMTFSGQELT AIIKMAKSMV MADGKIKPAE IAVMTREFMR FGILQDQVDL DATA SEQUENCE LLKASDSIEA SQAVALIARM DEERKKYVAS YLGVIMASDG DIDDNELALW DATA SEQUENCE TLISTLCGLP TMTVMEAINN MK 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.045 176.117 -0.120 0.000 1.063 10 I CA 0.000 61.254 61.300 -0.077 0.000 1.566 10 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 11 M N 5.717 125.254 119.600 -0.105 0.000 2.180 11 M HA 0.380 4.860 4.480 -0.000 0.000 0.358 11 M C 0.203 176.330 176.300 -0.288 0.000 1.233 11 M CA 0.174 55.309 55.300 -0.275 0.000 1.114 11 M CB 1.010 33.388 32.600 -0.370 0.000 1.594 11 M HN 0.608 nan 8.290 nan 0.000 0.467 12 T N 2.750 117.060 114.554 -0.407 0.000 2.780 12 T HA 0.591 4.941 4.350 -0.000 0.000 0.294 12 T C -0.617 173.697 174.700 -0.643 0.000 0.949 12 T CA -0.393 61.499 62.100 -0.346 0.000 1.074 12 T CB -0.193 68.553 68.868 -0.203 0.000 0.910 12 T HN 0.426 nan 8.240 nan 0.000 0.501 13 F N 1.520 121.393 119.950 -0.129 0.000 2.561 13 F HA 0.579 5.106 4.527 0.000 0.000 0.321 13 F C 1.021 176.766 175.800 -0.093 0.000 1.065 13 F CA -1.031 56.887 58.000 -0.137 0.000 0.934 13 F CB 2.081 40.943 39.000 -0.230 0.000 1.215 13 F HN 0.848 nan 8.300 nan 0.000 0.471 14 S N 0.507 116.282 115.700 0.125 0.000 2.608 14 S HA 0.326 4.796 4.470 -0.000 0.000 0.261 14 S C 1.277 175.917 174.600 0.068 0.000 1.314 14 S CA -0.152 58.089 58.200 0.068 0.000 0.992 14 S CB 1.077 64.308 63.200 0.052 0.000 0.935 14 S HN 0.903 nan 8.310 nan 0.000 0.564 15 G N 0.738 109.564 108.800 0.043 0.000 2.446 15 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 15 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 15 G C 1.462 176.389 174.900 0.046 0.000 1.168 15 G CA 1.035 46.160 45.100 0.041 0.000 0.771 15 G HN 0.954 nan 8.290 nan 0.000 0.551 16 Q N 0.169 119.992 119.800 0.040 0.000 2.167 16 Q HA -0.031 4.308 4.340 -0.000 0.000 0.202 16 Q C 2.112 178.131 176.000 0.032 0.000 0.970 16 Q CA 1.596 57.419 55.803 0.034 0.000 0.855 16 Q CB -0.327 28.428 28.738 0.028 0.000 0.911 16 Q HN 0.582 nan 8.270 nan 0.000 0.438 17 E N 0.969 121.194 120.200 0.042 0.000 2.051 17 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 17 E C 2.135 178.695 176.600 -0.068 0.000 0.991 17 E CA 1.405 57.814 56.400 0.015 0.000 0.799 17 E CB -0.106 29.669 29.700 0.126 0.000 0.748 17 E HN 0.372 nan 8.360 nan 0.000 0.449 18 L N 0.677 121.887 121.223 -0.023 0.000 2.079 18 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 18 L C 2.557 179.527 176.870 0.167 0.000 1.081 18 L CA 1.237 56.107 54.840 0.049 0.000 0.752 18 L CB -0.666 41.434 42.059 0.068 0.000 0.896 18 L HN 0.174 nan 8.230 nan 0.000 0.433 19 T N -0.131 114.478 114.554 0.091 0.000 2.708 19 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 19 T C 2.053 176.764 174.700 0.017 0.000 1.037 19 T CA 1.447 63.581 62.100 0.057 0.000 1.146 19 T CB -0.308 68.586 68.868 0.042 0.000 0.865 19 T HN 0.467 nan 8.240 nan 0.000 0.435 20 A N 0.981 123.802 122.820 0.002 0.000 1.908 20 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 20 A C 2.291 179.862 177.584 -0.022 0.000 1.181 20 A CA 1.391 53.421 52.037 -0.012 0.000 0.627 20 A CB -0.837 18.154 19.000 -0.015 0.000 0.818 20 A HN 0.531 nan 8.150 nan 0.000 0.445 21 I N -1.150 119.390 120.570 -0.049 0.000 2.179 21 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 21 I C 2.316 178.441 176.117 0.013 0.000 1.088 21 I CA 1.313 62.593 61.300 -0.033 0.000 1.357 21 I CB -0.196 37.710 38.000 -0.157 0.000 1.051 21 I HN 0.335 nan 8.210 nan 0.000 0.409 22 I N 0.830 121.343 120.570 -0.096 0.000 2.439 22 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 22 I C 2.342 178.402 176.117 -0.095 0.000 1.139 22 I CA 1.492 62.656 61.300 -0.227 0.000 1.438 22 I CB -0.274 37.439 38.000 -0.478 0.000 1.085 22 I HN 0.012 nan 8.210 nan 0.000 0.427 23 K N -0.087 120.283 120.400 -0.051 0.000 2.103 23 K HA -0.177 4.142 4.320 -0.000 0.000 0.207 23 K C 1.965 178.560 176.600 -0.009 0.000 1.048 23 K CA 1.699 57.971 56.287 -0.025 0.000 0.930 23 K CB -0.118 32.376 32.500 -0.011 0.000 0.716 23 K HN 0.155 nan 8.250 nan 0.000 0.444 24 M N -0.276 119.329 119.600 0.009 0.000 2.156 24 M HA 0.026 4.505 4.480 -0.000 0.000 0.264 24 M C 2.280 178.595 176.300 0.025 0.000 1.067 24 M CA 1.633 56.951 55.300 0.030 0.000 1.131 24 M CB -1.175 31.458 32.600 0.056 0.000 1.368 24 M HN 0.263 nan 8.290 nan 0.000 0.416 25 A N 0.472 123.310 122.820 0.031 0.000 1.877 25 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 25 A C 2.323 179.880 177.584 -0.044 0.000 1.186 25 A CA 2.120 54.144 52.037 -0.021 0.000 0.620 25 A CB -0.736 18.265 19.000 0.003 0.000 0.822 25 A HN 0.502 nan 8.150 nan 0.000 0.443 26 K N -0.056 120.319 120.400 -0.042 0.000 2.020 26 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 26 K C 2.226 178.811 176.600 -0.025 0.000 1.050 26 K CA 1.998 58.261 56.287 -0.039 0.000 0.929 26 K CB -0.309 32.167 32.500 -0.040 0.000 0.714 26 K HN 0.429 nan 8.250 nan 0.000 0.443 27 S N 1.027 116.719 115.700 -0.014 0.000 2.359 27 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 27 S C 1.867 176.466 174.600 -0.003 0.000 1.035 27 S CA 1.772 59.969 58.200 -0.005 0.000 1.018 27 S CB -0.278 62.925 63.200 0.004 0.000 0.876 27 S HN 0.383 nan 8.310 nan 0.000 0.448 28 M N 1.509 121.108 119.600 -0.002 0.000 2.065 28 M HA -0.141 4.339 4.480 -0.000 0.000 0.259 28 M C 2.145 178.436 176.300 -0.016 0.000 1.069 28 M CA 1.855 57.155 55.300 0.000 0.000 1.110 28 M CB -0.338 32.262 32.600 0.000 0.000 1.328 28 M HN 0.360 nan 8.290 nan 0.000 0.405 29 V N -2.108 117.786 119.914 -0.034 0.000 2.809 29 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 29 V C 2.001 178.079 176.094 -0.026 0.000 1.080 29 V CA 1.140 63.416 62.300 -0.040 0.000 1.102 29 V CB -0.867 30.923 31.823 -0.055 0.000 0.705 29 V HN 0.487 nan 8.190 nan 0.000 0.475 30 M N 0.407 119.994 119.600 -0.020 0.000 2.558 30 M HA 0.193 4.673 4.480 -0.000 0.000 0.255 30 M C 2.397 178.692 176.300 -0.009 0.000 1.113 30 M CA 1.231 56.522 55.300 -0.015 0.000 1.097 30 M CB -0.585 32.007 32.600 -0.014 0.000 1.426 30 M HN 0.550 nan 8.290 nan 0.000 0.488 31 A N 1.713 124.529 122.820 -0.006 0.000 1.892 31 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 31 A C 1.581 179.164 177.584 -0.001 0.000 1.188 31 A CA 2.315 54.352 52.037 -0.001 0.000 0.631 31 A CB -0.747 18.256 19.000 0.006 0.000 0.822 31 A HN 0.607 nan 8.150 nan 0.000 0.447 32 D N -2.307 118.090 120.400 -0.004 0.000 2.340 32 D HA 0.271 4.911 4.640 -0.000 0.000 0.220 32 D C 1.173 177.469 176.300 -0.006 0.000 1.039 32 D CA 0.981 54.979 54.000 -0.004 0.000 0.866 32 D CB -0.593 40.205 40.800 -0.004 0.000 0.913 32 D HN 0.866 nan 8.370 nan 0.000 0.523 33 G N 0.228 109.024 108.800 -0.007 0.000 2.184 33 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 33 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 33 G C 0.012 174.907 174.900 -0.009 0.000 0.975 33 G CA 0.380 45.476 45.100 -0.007 0.000 0.642 33 G HN 0.506 nan 8.290 nan 0.000 0.536 34 K N 0.355 120.748 120.400 -0.012 0.000 2.274 34 K HA 0.638 4.958 4.320 -0.000 0.000 0.262 34 K C -0.339 176.250 176.600 -0.018 0.000 0.961 34 K CA -0.969 55.310 56.287 -0.013 0.000 0.833 34 K CB 1.801 34.293 32.500 -0.013 0.000 1.102 34 K HN 0.019 nan 8.250 nan 0.000 0.436 35 I N 3.806 124.365 120.570 -0.018 0.000 2.361 35 I HA 0.170 4.340 4.170 -0.000 0.000 0.282 35 I C -0.258 175.846 176.117 -0.022 0.000 1.075 35 I CA -0.696 60.590 61.300 -0.022 0.000 1.205 35 I CB 0.360 38.348 38.000 -0.020 0.000 1.406 35 I HN 0.461 nan 8.210 nan 0.000 0.481 36 K N 7.307 127.691 120.400 -0.026 0.000 2.316 36 K HA 0.242 4.562 4.320 -0.000 0.000 0.289 36 K C -1.458 175.126 176.600 -0.026 0.000 1.070 36 K CA -1.309 54.962 56.287 -0.026 0.000 0.928 36 K CB 1.046 33.528 32.500 -0.029 0.000 1.039 36 K HN 0.167 nan 8.250 nan 0.000 0.480 37 P HA -0.313 nan 4.420 nan 0.000 0.218 37 P C 0.961 178.248 177.300 -0.022 0.000 1.154 37 P CA 1.469 64.558 63.100 -0.019 0.000 0.872 37 P CB 0.206 31.898 31.700 -0.014 0.000 0.790 38 A N -0.267 122.538 122.820 -0.025 0.000 1.940 38 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 38 A C 2.136 179.696 177.584 -0.040 0.000 1.176 38 A CA 1.896 53.915 52.037 -0.029 0.000 0.631 38 A CB -1.159 17.823 19.000 -0.030 0.000 0.814 38 A HN 0.244 nan 8.150 nan 0.000 0.446 39 E N -0.595 119.576 120.200 -0.048 0.000 2.107 39 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 39 E C 1.792 178.355 176.600 -0.062 0.000 0.982 39 E CA 0.817 57.176 56.400 -0.067 0.000 0.809 39 E CB -0.156 29.500 29.700 -0.073 0.000 0.756 39 E HN 0.537 nan 8.360 nan 0.000 0.459 40 I N 1.199 121.743 120.570 -0.044 0.000 2.315 40 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 40 I C 2.464 178.571 176.117 -0.017 0.000 1.117 40 I CA 0.878 62.159 61.300 -0.033 0.000 1.404 40 I CB -1.470 36.515 38.000 -0.025 0.000 1.071 40 I HN -0.010 nan 8.210 nan 0.000 0.419 41 A N 0.863 123.674 122.820 -0.016 0.000 1.877 41 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 41 A C 2.569 180.155 177.584 0.003 0.000 1.186 41 A CA 1.971 54.006 52.037 -0.004 0.000 0.620 41 A CB -0.983 18.012 19.000 -0.008 0.000 0.822 41 A HN 0.233 nan 8.150 nan 0.000 0.443 42 V N -0.243 119.660 119.914 -0.018 0.000 2.295 42 V HA -0.336 3.784 4.120 -0.000 0.000 0.246 42 V C 2.583 178.688 176.094 0.019 0.000 1.049 42 V CA 2.306 64.594 62.300 -0.020 0.000 1.024 42 V CB -0.731 31.048 31.823 -0.074 0.000 0.648 42 V HN 0.694 nan 8.190 nan 0.000 0.447 43 M N -0.151 119.439 119.600 -0.016 0.000 2.108 43 M HA -0.252 4.227 4.480 -0.000 0.000 0.257 43 M C 2.140 178.553 176.300 0.188 0.000 1.071 43 M CA 2.556 57.881 55.300 0.042 0.000 1.093 43 M CB -0.352 32.227 32.600 -0.036 0.000 1.345 43 M HN 0.483 nan 8.290 nan 0.000 0.403 44 T N 0.551 115.170 114.554 0.107 0.000 2.732 44 T HA -0.061 4.289 4.350 -0.000 0.000 0.261 44 T C 1.743 176.533 174.700 0.150 0.000 1.040 44 T CA 1.116 63.292 62.100 0.126 0.000 1.145 44 T CB -0.243 68.665 68.868 0.066 0.000 0.866 44 T HN 0.409 nan 8.240 nan 0.000 0.427 45 R N 1.538 122.096 120.500 0.097 0.000 2.092 45 R HA 0.069 4.409 4.340 -0.000 0.000 0.231 45 R C 2.126 178.458 176.300 0.054 0.000 1.119 45 R CA 0.868 57.004 56.100 0.060 0.000 0.970 45 R CB -0.543 29.774 30.300 0.028 0.000 0.864 45 R HN 0.421 nan 8.270 nan 0.000 0.440 46 E N 0.275 120.544 120.200 0.116 0.000 2.158 46 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 46 E C 1.713 178.274 176.600 -0.064 0.000 0.982 46 E CA 0.445 56.897 56.400 0.087 0.000 0.823 46 E CB -0.321 29.532 29.700 0.255 0.000 0.766 46 E HN 0.172 nan 8.360 nan 0.000 0.468 47 F N 1.532 121.438 119.950 -0.073 0.000 2.234 47 F HA -0.091 4.436 4.527 0.000 0.000 0.299 47 F C 2.174 177.867 175.800 -0.179 0.000 1.087 47 F CA 0.981 58.843 58.000 -0.230 0.000 1.340 47 F CB -0.207 38.778 39.000 -0.025 0.000 1.031 47 F HN -0.072 nan 8.300 nan 0.000 0.500 48 M N -0.183 119.391 119.600 -0.044 0.000 2.195 48 M HA -0.246 4.234 4.480 -0.000 0.000 0.260 48 M C 1.779 177.954 176.300 -0.208 0.000 1.066 48 M CA 1.648 56.882 55.300 -0.111 0.000 1.089 48 M CB -0.537 32.042 32.600 -0.034 0.000 1.377 48 M HN 0.037 nan 8.290 nan 0.000 0.411 49 R N -0.382 119.924 120.500 -0.324 0.000 2.339 49 R HA -0.029 4.311 4.340 -0.000 0.000 0.199 49 R C 0.445 176.500 176.300 -0.408 0.000 1.018 49 R CA 0.484 56.365 56.100 -0.365 0.000 1.036 49 R CB -0.210 29.858 30.300 -0.385 0.000 0.899 49 R HN 0.288 nan 8.270 nan 0.000 0.473 50 F N 0.026 119.842 119.950 -0.223 0.000 2.639 50 F HA 0.339 4.865 4.527 -0.001 0.000 0.300 50 F C 1.285 176.950 175.800 -0.225 0.000 1.109 50 F CA -0.534 57.336 58.000 -0.216 0.000 1.335 50 F CB 0.505 39.311 39.000 -0.323 0.000 1.014 50 F HN 0.139 nan 8.300 nan 0.000 0.537 51 G N 0.989 109.741 108.800 -0.080 0.000 2.164 51 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.212 51 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.212 51 G C -0.318 174.526 174.900 -0.093 0.000 1.031 51 G CA -0.504 44.554 45.100 -0.070 0.000 0.730 51 G HN 0.100 nan 8.290 nan 0.000 0.501 52 I N 0.941 121.426 120.570 -0.141 0.000 2.436 52 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 52 I C 0.975 177.068 176.117 -0.040 0.000 1.010 52 I CA -1.193 60.043 61.300 -0.106 0.000 1.098 52 I CB 1.439 39.312 38.000 -0.212 0.000 1.266 52 I HN 0.019 nan 8.210 nan 0.000 0.434 53 L N 4.776 125.996 121.223 -0.005 0.000 2.452 53 L HA 0.130 4.470 4.340 -0.000 0.000 0.267 53 L C 1.809 178.702 176.870 0.038 0.000 1.188 53 L CA 0.049 54.895 54.840 0.010 0.000 0.821 53 L CB 0.288 42.352 42.059 0.009 0.000 1.102 53 L HN 0.663 nan 8.230 nan 0.000 0.470 54 Q N 0.903 120.724 119.800 0.035 0.000 2.062 54 Q HA -0.261 4.079 4.340 -0.000 0.000 0.209 54 Q C 1.176 177.208 176.000 0.054 0.000 0.996 54 Q CA 2.327 58.160 55.803 0.050 0.000 0.859 54 Q CB 0.088 28.846 28.738 0.033 0.000 0.920 54 Q HN 0.726 nan 8.270 nan 0.000 0.415 55 D N -0.132 120.292 120.400 0.039 0.000 2.265 55 D HA -0.156 4.483 4.640 -0.000 0.000 0.208 55 D C 1.491 177.820 176.300 0.048 0.000 0.977 55 D CA 1.060 55.081 54.000 0.036 0.000 0.871 55 D CB -0.025 40.791 40.800 0.026 0.000 0.925 55 D HN 0.462 nan 8.370 nan 0.000 0.485 56 Q N -0.426 119.412 119.800 0.063 0.000 2.398 56 Q HA 0.031 4.371 4.340 -0.000 0.000 0.204 56 Q C 2.109 178.184 176.000 0.125 0.000 0.932 56 Q CA 0.029 55.879 55.803 0.079 0.000 0.916 56 Q CB 0.628 29.408 28.738 0.069 0.000 1.024 56 Q HN 0.158 nan 8.270 nan 0.000 0.504 57 V N 1.510 121.512 119.914 0.148 0.000 2.332 57 V HA -0.283 3.836 4.120 -0.000 0.000 0.248 57 V C 1.126 177.266 176.094 0.077 0.000 1.055 57 V CA 2.310 64.716 62.300 0.176 0.000 1.038 57 V CB -0.530 31.391 31.823 0.162 0.000 0.651 57 V HN 0.365 nan 8.190 nan 0.000 0.450 58 D N 0.157 120.588 120.400 0.053 0.000 2.144 58 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 58 D C 2.019 178.337 176.300 0.032 0.000 0.984 58 D CA 0.935 54.952 54.000 0.028 0.000 0.834 58 D CB -0.260 40.553 40.800 0.022 0.000 0.955 58 D HN 0.302 nan 8.370 nan 0.000 0.465 59 L N 0.223 121.475 121.223 0.048 0.000 2.017 59 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 59 L C 2.168 179.071 176.870 0.055 0.000 1.073 59 L CA 0.842 55.710 54.840 0.047 0.000 0.745 59 L CB -0.208 41.881 42.059 0.050 0.000 0.894 59 L HN 0.169 nan 8.230 nan 0.000 0.432 60 L N -0.960 120.317 121.223 0.089 0.000 2.093 60 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 60 L C 2.470 179.361 176.870 0.034 0.000 1.085 60 L CA 1.462 56.365 54.840 0.105 0.000 0.755 60 L CB -0.965 41.246 42.059 0.255 0.000 0.904 60 L HN 0.300 nan 8.230 nan 0.000 0.435 61 L N 0.497 121.718 121.223 -0.003 0.000 2.017 61 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 61 L C 2.599 179.462 176.870 -0.012 0.000 1.073 61 L CA 1.902 56.719 54.840 -0.037 0.000 0.745 61 L CB -0.611 41.421 42.059 -0.045 0.000 0.894 61 L HN 0.080 nan 8.230 nan 0.000 0.432 62 K N 0.122 120.523 120.400 0.002 0.000 2.057 62 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 62 K C 2.021 178.627 176.600 0.010 0.000 1.049 62 K CA 1.673 57.964 56.287 0.006 0.000 0.931 62 K CB -0.760 31.747 32.500 0.011 0.000 0.714 62 K HN 0.408 nan 8.250 nan 0.000 0.440 63 A N 0.378 123.210 122.820 0.019 0.000 1.986 63 A HA -0.208 4.111 4.320 -0.000 0.000 0.220 63 A C 2.173 179.767 177.584 0.016 0.000 1.171 63 A CA 2.442 54.492 52.037 0.022 0.000 0.640 63 A CB -1.134 17.887 19.000 0.035 0.000 0.811 63 A HN 0.586 nan 8.150 nan 0.000 0.451 64 S N -0.063 115.642 115.700 0.009 0.000 2.447 64 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 64 S C 1.201 175.801 174.600 -0.000 0.000 1.006 64 S CA 1.310 59.511 58.200 0.001 0.000 0.957 64 S CB -0.483 62.709 63.200 -0.014 0.000 0.773 64 S HN 0.512 nan 8.310 nan 0.000 0.507 65 D N 2.347 122.747 120.400 0.000 0.000 2.218 65 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 65 D C 2.204 178.505 176.300 0.003 0.000 0.976 65 D CA 1.506 55.506 54.000 0.000 0.000 0.853 65 D CB -0.508 40.292 40.800 0.001 0.000 0.939 65 D HN 0.714 nan 8.370 nan 0.000 0.481 66 S N 0.040 115.744 115.700 0.006 0.000 2.515 66 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 66 S C 1.027 175.632 174.600 0.007 0.000 0.987 66 S CA -0.217 57.987 58.200 0.007 0.000 0.936 66 S CB -0.617 62.589 63.200 0.009 0.000 0.766 66 S HN 0.420 nan 8.310 nan 0.000 0.528 67 I N -1.852 118.722 120.570 0.006 0.000 2.693 67 I HA 0.639 4.809 4.170 -0.000 0.000 0.303 67 I C -0.554 175.566 176.117 0.004 0.000 1.025 67 I CA -1.150 60.154 61.300 0.006 0.000 1.086 67 I CB 1.523 39.527 38.000 0.008 0.000 1.268 67 I HN -0.211 nan 8.210 nan 0.000 0.440 68 E N 2.955 123.158 120.200 0.004 0.000 2.374 68 E HA 0.225 4.575 4.350 -0.000 0.000 0.260 68 E C 0.885 177.487 176.600 0.004 0.000 1.101 68 E CA 0.056 56.458 56.400 0.004 0.000 0.907 68 E CB 1.619 31.322 29.700 0.004 0.000 1.014 68 E HN 0.824 nan 8.360 nan 0.000 0.427 69 A N 2.127 124.949 122.820 0.003 0.000 1.940 69 A HA -0.221 4.098 4.320 -0.000 0.000 0.219 69 A C 2.148 179.736 177.584 0.007 0.000 1.176 69 A CA 2.255 54.295 52.037 0.005 0.000 0.631 69 A CB -0.626 18.377 19.000 0.004 0.000 0.814 69 A HN 0.620 nan 8.150 nan 0.000 0.446 70 S N -0.348 115.355 115.700 0.006 0.000 2.382 70 S HA -0.258 4.211 4.470 -0.000 0.000 0.228 70 S C 1.938 176.543 174.600 0.008 0.000 1.027 70 S CA 1.368 59.572 58.200 0.007 0.000 0.991 70 S CB -0.592 62.612 63.200 0.006 0.000 0.823 70 S HN 0.699 nan 8.310 nan 0.000 0.469 71 Q N 1.439 121.244 119.800 0.008 0.000 2.061 71 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 71 Q C 2.688 178.694 176.000 0.010 0.000 0.984 71 Q CA 1.548 57.356 55.803 0.009 0.000 0.846 71 Q CB -0.641 28.102 28.738 0.008 0.000 0.902 71 Q HN 0.762 nan 8.270 nan 0.000 0.421 72 A N 0.575 123.400 122.820 0.008 0.000 1.883 72 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 72 A C 2.391 179.982 177.584 0.011 0.000 1.186 72 A CA 1.614 53.655 52.037 0.008 0.000 0.624 72 A CB -0.952 18.051 19.000 0.005 0.000 0.822 72 A HN 0.220 nan 8.150 nan 0.000 0.444 73 V N -0.079 119.842 119.914 0.013 0.000 2.250 73 V HA -0.345 3.774 4.120 -0.000 0.000 0.250 73 V C 3.066 179.170 176.094 0.016 0.000 1.060 73 V CA 2.320 64.629 62.300 0.016 0.000 1.030 73 V CB -1.348 30.483 31.823 0.013 0.000 0.643 73 V HN 0.651 nan 8.190 nan 0.000 0.445 74 A N -0.793 122.035 122.820 0.014 0.000 1.933 74 A HA -0.150 4.169 4.320 -0.000 0.000 0.218 74 A C 2.219 179.814 177.584 0.020 0.000 1.175 74 A CA 1.809 53.855 52.037 0.015 0.000 0.628 74 A CB -0.505 18.503 19.000 0.013 0.000 0.814 74 A HN 0.523 nan 8.150 nan 0.000 0.444 75 L N -0.810 120.424 121.223 0.020 0.000 2.093 75 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 75 L C 2.399 179.288 176.870 0.033 0.000 1.085 75 L CA 1.040 55.895 54.840 0.025 0.000 0.755 75 L CB -0.353 41.718 42.059 0.020 0.000 0.904 75 L HN 0.382 nan 8.230 nan 0.000 0.435 76 I N -0.419 120.167 120.570 0.026 0.000 2.286 76 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 76 I C 2.728 178.871 176.117 0.043 0.000 1.104 76 I CA 1.025 62.347 61.300 0.035 0.000 1.397 76 I CB -0.432 37.583 38.000 0.026 0.000 1.072 76 I HN 0.154 nan 8.210 nan 0.000 0.417 77 A N 1.637 124.476 122.820 0.032 0.000 2.019 77 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 77 A C 2.324 179.926 177.584 0.030 0.000 1.164 77 A CA 1.733 53.787 52.037 0.028 0.000 0.644 77 A CB -0.668 18.343 19.000 0.019 0.000 0.805 77 A HN 0.566 nan 8.150 nan 0.000 0.449 78 R N -1.099 119.420 120.500 0.032 0.000 2.299 78 R HA 0.246 4.586 4.340 -0.000 0.000 0.197 78 R C 0.410 176.733 176.300 0.039 0.000 0.971 78 R CA 0.013 56.131 56.100 0.030 0.000 1.030 78 R CB -0.376 29.940 30.300 0.026 0.000 0.932 78 R HN 0.430 nan 8.270 nan 0.000 0.477 79 M N 2.616 122.249 119.600 0.056 0.000 2.226 79 M HA 0.065 4.545 4.480 -0.000 0.000 0.324 79 M C -0.152 176.183 176.300 0.057 0.000 1.112 79 M CA -0.226 55.117 55.300 0.072 0.000 1.176 79 M CB 0.673 33.348 32.600 0.125 0.000 1.430 79 M HN 0.182 nan 8.290 nan 0.000 0.462 80 D N 0.280 120.709 120.400 0.049 0.000 2.361 80 D HA 0.006 4.646 4.640 -0.000 0.000 0.239 80 D C 0.410 176.740 176.300 0.050 0.000 1.200 80 D CA -0.448 53.574 54.000 0.036 0.000 0.915 80 D CB 0.686 41.499 40.800 0.021 0.000 1.170 80 D HN 0.452 nan 8.370 nan 0.000 0.444 81 E N 0.019 120.241 120.200 0.038 0.000 2.204 81 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 81 E C 1.560 178.190 176.600 0.051 0.000 0.989 81 E CA 0.798 57.221 56.400 0.038 0.000 0.824 81 E CB -0.072 29.641 29.700 0.021 0.000 0.756 81 E HN 0.698 nan 8.360 nan 0.000 0.477 82 E N 1.149 121.387 120.200 0.063 0.000 2.046 82 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 82 E C 2.038 178.757 176.600 0.198 0.000 0.982 82 E CA 0.952 57.414 56.400 0.104 0.000 0.800 82 E CB 0.076 29.840 29.700 0.107 0.000 0.756 82 E HN 0.061 nan 8.360 nan 0.000 0.449 83 R N 0.386 120.981 120.500 0.158 0.000 2.083 83 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 83 R C 2.446 178.947 176.300 0.335 0.000 1.137 83 R CA 1.772 58.021 56.100 0.248 0.000 0.951 83 R CB -0.283 30.115 30.300 0.163 0.000 0.851 83 R HN 0.117 nan 8.270 nan 0.000 0.434 84 K N 0.712 121.230 120.400 0.197 0.000 2.074 84 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 84 K C 2.118 178.802 176.600 0.139 0.000 1.048 84 K CA 1.453 57.831 56.287 0.151 0.000 0.926 84 K CB -0.125 32.428 32.500 0.088 0.000 0.713 84 K HN 0.091 nan 8.250 nan 0.000 0.444 85 K N 0.106 120.551 120.400 0.075 0.000 2.063 85 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 85 K C 1.899 178.480 176.600 -0.032 0.000 1.048 85 K CA 1.583 57.846 56.287 -0.039 0.000 0.928 85 K CB -0.100 32.275 32.500 -0.208 0.000 0.713 85 K HN 0.111 nan 8.250 nan 0.000 0.442 86 Y N 0.055 120.512 120.300 0.262 0.000 2.314 86 Y HA -0.139 4.411 4.550 -0.001 0.000 0.293 86 Y C 2.134 178.273 175.900 0.398 0.000 1.129 86 Y CA 0.666 58.988 58.100 0.369 0.000 1.201 86 Y CB -0.166 38.566 38.460 0.454 0.000 0.999 86 Y HN -0.134 nan 8.280 nan 0.000 0.541 87 V N -0.382 119.766 119.914 0.389 0.000 2.307 87 V HA -0.306 3.813 4.120 -0.000 0.000 0.245 87 V C 2.528 178.835 176.094 0.355 0.000 1.045 87 V CA 1.733 64.200 62.300 0.279 0.000 1.024 87 V CB -1.386 30.505 31.823 0.112 0.000 0.651 87 V HN 0.417 nan 8.190 nan 0.000 0.449 88 A N -0.267 122.737 122.820 0.307 0.000 1.908 88 A HA -0.219 4.100 4.320 -0.000 0.000 0.218 88 A C 2.482 180.369 177.584 0.505 0.000 1.181 88 A CA 2.369 54.646 52.037 0.400 0.000 0.627 88 A CB -0.706 18.447 19.000 0.255 0.000 0.818 88 A HN 0.511 nan 8.150 nan 0.000 0.445 89 S N -1.771 114.150 115.700 0.368 0.000 2.368 89 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 89 S C 1.845 176.583 174.600 0.231 0.000 1.029 89 S CA 1.359 59.734 58.200 0.291 0.000 0.988 89 S CB -0.549 62.791 63.200 0.232 0.000 0.838 89 S HN 0.720 nan 8.310 nan 0.000 0.462 90 Y N 2.469 122.912 120.300 0.239 0.000 2.145 90 Y HA -0.076 4.474 4.550 0.000 0.000 0.286 90 Y C 1.812 177.747 175.900 0.057 0.000 1.145 90 Y CA 1.275 59.496 58.100 0.203 0.000 1.148 90 Y CB -0.558 38.158 38.460 0.428 0.000 0.981 90 Y HN 0.136 nan 8.280 nan 0.000 0.507 91 L N -0.439 120.739 121.223 -0.074 0.000 2.141 91 L HA -0.124 4.215 4.340 -0.000 0.000 0.209 91 L C 2.665 179.160 176.870 -0.625 0.000 1.094 91 L CA 1.170 55.853 54.840 -0.261 0.000 0.763 91 L CB -1.114 41.006 42.059 0.100 0.000 0.908 91 L HN 0.416 nan 8.230 nan 0.000 0.437 92 G N -0.073 108.224 108.800 -0.840 0.000 2.421 92 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 92 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 92 G C 1.572 175.892 174.900 -0.967 0.000 1.143 92 G CA 0.958 44.966 45.100 -1.821 0.000 0.784 92 G HN 0.352 nan 8.290 nan 0.000 0.541 93 V N -1.419 118.179 119.914 -0.527 0.000 2.951 93 V HA 0.181 4.301 4.120 -0.000 0.000 0.255 93 V C 2.487 178.399 176.094 -0.304 0.000 1.088 93 V CA 0.510 62.612 62.300 -0.329 0.000 1.109 93 V CB -0.378 31.346 31.823 -0.165 0.000 0.724 93 V HN 0.318 nan 8.190 nan 0.000 0.471 94 I N 0.336 120.679 120.570 -0.379 0.000 2.163 94 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 94 I C 2.508 178.489 176.117 -0.226 0.000 1.085 94 I CA 2.374 63.488 61.300 -0.310 0.000 1.347 94 I CB -0.144 37.628 38.000 -0.380 0.000 1.044 94 I HN 0.298 nan 8.210 nan 0.000 0.408 95 M N -0.015 119.437 119.600 -0.247 0.000 2.428 95 M HA 0.237 4.717 4.480 -0.000 0.000 0.239 95 M C 0.686 176.898 176.300 -0.147 0.000 1.121 95 M CA -0.255 54.944 55.300 -0.168 0.000 1.019 95 M CB 0.165 32.683 32.600 -0.136 0.000 1.485 95 M HN 0.092 nan 8.290 nan 0.000 0.484 96 A N 0.805 123.517 122.820 -0.181 0.000 2.371 96 A HA 0.486 4.805 4.320 -0.000 0.000 0.257 96 A C 0.045 177.575 177.584 -0.091 0.000 1.089 96 A CA -0.087 51.868 52.037 -0.136 0.000 0.794 96 A CB 0.536 19.438 19.000 -0.164 0.000 1.029 96 A HN 0.204 nan 8.150 nan 0.000 0.488 97 S N 0.971 116.634 115.700 -0.062 0.000 2.647 97 S HA 0.437 4.907 4.470 -0.000 0.000 0.300 97 S C -0.624 173.957 174.600 -0.032 0.000 1.129 97 S CA -0.495 57.678 58.200 -0.044 0.000 1.029 97 S CB 0.363 63.541 63.200 -0.036 0.000 1.007 97 S HN 0.779 nan 8.310 nan 0.000 0.484 98 D N 3.350 123.733 120.400 -0.028 0.000 2.686 98 D HA -0.195 4.444 4.640 -0.000 0.000 0.235 98 D C 0.998 177.288 176.300 -0.016 0.000 1.160 98 D CA 1.568 55.557 54.000 -0.019 0.000 0.645 98 D CB -1.140 39.652 40.800 -0.013 0.000 1.039 98 D HN 1.304 nan 8.370 nan 0.000 0.423 99 G N -0.074 108.712 108.800 -0.023 0.000 2.184 99 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 99 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 99 G C -0.074 174.818 174.900 -0.012 0.000 0.975 99 G CA 0.645 45.735 45.100 -0.017 0.000 0.642 99 G HN 0.482 nan 8.290 nan 0.000 0.536 100 D N -0.456 119.933 120.400 -0.017 0.000 2.340 100 D HA 0.729 5.369 4.640 -0.000 0.000 0.240 100 D C -0.144 176.145 176.300 -0.019 0.000 1.001 100 D CA -0.409 53.587 54.000 -0.007 0.000 0.888 100 D CB 2.181 42.980 40.800 -0.002 0.000 1.310 100 D HN 0.251 nan 8.370 nan 0.000 0.474 101 I N 1.016 121.587 120.570 0.002 0.000 2.533 101 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 101 I C -1.057 175.074 176.117 0.024 0.000 1.056 101 I CA -0.751 60.549 61.300 0.001 0.000 1.057 101 I CB 1.673 39.673 38.000 0.001 0.000 1.240 101 I HN 0.121 nan 8.210 nan 0.000 0.423 102 D N 5.611 126.020 120.400 0.014 0.000 2.358 102 D HA 0.078 4.718 4.640 -0.000 0.000 0.244 102 D C 0.601 176.921 176.300 0.033 0.000 1.163 102 D CA -0.201 53.810 54.000 0.019 0.000 0.945 102 D CB 0.833 41.638 40.800 0.008 0.000 1.152 102 D HN 0.435 nan 8.370 nan 0.000 0.451 103 D N 0.231 120.649 120.400 0.030 0.000 2.149 103 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 103 D C 1.321 177.644 176.300 0.038 0.000 0.990 103 D CA 1.008 55.029 54.000 0.035 0.000 0.839 103 D CB 0.064 40.879 40.800 0.024 0.000 0.948 103 D HN 0.287 nan 8.370 nan 0.000 0.460 104 N N 0.790 119.508 118.700 0.030 0.000 2.106 104 N HA -0.113 4.626 4.740 -0.000 0.000 0.188 104 N C 1.800 177.334 175.510 0.041 0.000 1.029 104 N CA 0.764 53.831 53.050 0.028 0.000 0.848 104 N CB -0.371 38.126 38.487 0.017 0.000 1.007 104 N HN 0.221 nan 8.380 nan 0.000 0.423 105 E N 0.897 121.120 120.200 0.038 0.000 2.058 105 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 105 E C 1.898 178.566 176.600 0.114 0.000 0.997 105 E CA 0.534 56.962 56.400 0.046 0.000 0.801 105 E CB -0.380 29.326 29.700 0.010 0.000 0.746 105 E HN 0.151 nan 8.360 nan 0.000 0.450 106 L N 0.514 121.818 121.223 0.136 0.000 2.042 106 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 106 L C 2.069 179.035 176.870 0.159 0.000 1.076 106 L CA 2.229 57.198 54.840 0.215 0.000 0.749 106 L CB -0.829 41.325 42.059 0.157 0.000 0.893 106 L HN 0.136 nan 8.230 nan 0.000 0.432 107 A N -0.745 122.130 122.820 0.091 0.000 1.933 107 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 107 A C 2.263 179.887 177.584 0.067 0.000 1.175 107 A CA 1.976 54.046 52.037 0.055 0.000 0.628 107 A CB -0.818 18.203 19.000 0.035 0.000 0.814 107 A HN 0.522 nan 8.150 nan 0.000 0.444 108 L N -2.523 118.755 121.223 0.092 0.000 2.027 108 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 108 L C 2.550 179.518 176.870 0.162 0.000 1.074 108 L CA 1.492 56.389 54.840 0.095 0.000 0.745 108 L CB -0.585 41.517 42.059 0.072 0.000 0.898 108 L HN 0.726 nan 8.230 nan 0.000 0.433 109 W N 1.241 122.531 121.300 -0.017 0.000 2.318 109 W HA -0.290 4.370 4.660 -0.001 0.000 0.313 109 W C 2.915 179.430 176.519 -0.008 0.000 1.221 109 W CA 2.303 59.638 57.345 -0.016 0.000 1.266 109 W CB -0.827 28.622 29.460 -0.018 0.000 1.150 109 W HN 0.277 nan 8.180 nan 0.000 0.496 110 T N -0.467 114.083 114.554 -0.006 0.000 2.821 110 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 110 T C 1.965 176.610 174.700 -0.093 0.000 1.046 110 T CA 1.726 63.716 62.100 -0.183 0.000 1.139 110 T CB -0.644 68.118 68.868 -0.175 0.000 0.871 110 T HN 0.078 nan 8.240 nan 0.000 0.454 111 L N 0.573 121.785 121.223 -0.019 0.000 2.017 111 L HA 0.227 4.567 4.340 -0.000 0.000 0.208 111 L C 2.404 179.274 176.870 0.001 0.000 1.073 111 L CA 1.602 56.437 54.840 -0.008 0.000 0.745 111 L CB -0.758 41.307 42.059 0.009 0.000 0.894 111 L HN 0.445 nan 8.230 nan 0.000 0.432 112 I N -1.533 119.058 120.570 0.034 0.000 2.315 112 I HA -0.296 3.873 4.170 -0.000 0.000 0.248 112 I C 2.286 178.422 176.117 0.031 0.000 1.117 112 I CA 1.301 62.630 61.300 0.049 0.000 1.404 112 I CB -0.011 38.043 38.000 0.089 0.000 1.071 112 I HN 0.277 nan 8.210 nan 0.000 0.419 113 S N 0.141 115.838 115.700 -0.006 0.000 2.359 113 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 113 S C 1.858 176.423 174.600 -0.059 0.000 1.035 113 S CA 2.073 60.237 58.200 -0.061 0.000 1.018 113 S CB -0.442 62.613 63.200 -0.242 0.000 0.876 113 S HN 0.538 nan 8.310 nan 0.000 0.448 114 T N 3.010 117.523 114.554 -0.068 0.000 2.684 114 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 114 T C 1.739 176.425 174.700 -0.024 0.000 1.036 114 T CA 1.063 63.133 62.100 -0.050 0.000 1.148 114 T CB -0.449 68.391 68.868 -0.047 0.000 0.863 114 T HN 0.274 nan 8.240 nan 0.000 0.436 115 L N 0.210 121.426 121.223 -0.011 0.000 2.141 115 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 115 L C 2.335 179.208 176.870 0.005 0.000 1.094 115 L CA 0.744 55.584 54.840 -0.001 0.000 0.763 115 L CB -0.558 41.504 42.059 0.005 0.000 0.908 115 L HN 0.362 nan 8.230 nan 0.000 0.437 116 C N 0.310 119.616 119.300 0.011 0.000 2.626 116 C HA 0.273 4.733 4.460 -0.000 0.000 0.266 116 C C 1.741 176.740 174.990 0.016 0.000 1.317 116 C CA 0.229 59.258 59.018 0.020 0.000 1.716 116 C CB -1.226 26.536 27.740 0.036 0.000 1.819 116 C HN 0.796 nan 8.230 nan 0.000 0.578 117 G N 1.368 110.169 108.800 0.002 0.000 2.249 117 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 117 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 117 G C -0.071 174.828 174.900 -0.000 0.000 1.036 117 G CA 0.036 45.135 45.100 -0.002 0.000 0.824 117 G HN 0.563 nan 8.290 nan 0.000 0.504 118 L N 0.691 121.910 121.223 -0.006 0.000 2.421 118 L HA 0.509 4.849 4.340 -0.000 0.000 0.263 118 L C -1.136 175.710 176.870 -0.039 0.000 1.122 118 L CA -2.179 52.661 54.840 0.000 0.000 0.804 118 L CB 0.811 42.886 42.059 0.026 0.000 1.150 118 L HN 0.018 nan 8.230 nan 0.000 0.457 119 P HA 0.106 nan 4.420 nan 0.000 0.277 119 P C -0.727 176.496 177.300 -0.127 0.000 1.240 119 P CA -0.402 62.662 63.100 -0.061 0.000 0.798 119 P CB 0.595 32.275 31.700 -0.034 0.000 0.979 120 T N 3.651 118.116 114.554 -0.149 0.000 2.870 120 T HA 0.424 4.774 4.350 -0.000 0.000 0.300 120 T C 0.500 175.100 174.700 -0.167 0.000 0.989 120 T CA 0.169 62.139 62.100 -0.217 0.000 1.139 120 T CB -0.300 68.469 68.868 -0.165 0.000 0.920 120 T HN 0.484 nan 8.240 nan 0.000 0.537 121 M N 0.636 120.099 119.600 -0.229 0.000 2.622 121 M HA 0.616 5.095 4.480 -0.000 0.000 0.276 121 M C -0.167 176.114 176.300 -0.030 0.000 1.265 121 M CA -1.176 54.083 55.300 -0.068 0.000 0.850 121 M CB 1.860 34.492 32.600 0.053 0.000 1.720 121 M HN 0.500 nan 8.290 nan 0.000 0.465 122 T N -0.974 113.634 114.554 0.090 0.000 2.868 122 T HA 0.267 4.617 4.350 -0.000 0.000 0.292 122 T C 0.900 175.811 174.700 0.353 0.000 1.028 122 T CA -0.338 61.866 62.100 0.174 0.000 1.059 122 T CB 1.622 70.554 68.868 0.106 0.000 0.991 122 T HN 0.681 nan 8.240 nan 0.000 0.531 123 V N 2.680 122.812 119.914 0.363 0.000 2.392 123 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 123 V C 2.431 178.583 176.094 0.097 0.000 1.059 123 V CA 2.547 64.964 62.300 0.195 0.000 1.051 123 V CB -0.898 30.974 31.823 0.081 0.000 0.658 123 V HN 1.000 nan 8.190 nan 0.000 0.455 124 M N -0.424 119.233 119.600 0.094 0.000 2.117 124 M HA -0.225 4.254 4.480 -0.000 0.000 0.262 124 M C 2.064 178.406 176.300 0.070 0.000 1.065 124 M CA 2.440 57.777 55.300 0.062 0.000 1.114 124 M CB -0.273 32.358 32.600 0.052 0.000 1.361 124 M HN 0.476 nan 8.290 nan 0.000 0.408 125 E N 0.251 120.509 120.200 0.096 0.000 2.051 125 E HA -0.194 4.155 4.350 -0.000 0.000 0.192 125 E C 2.020 178.681 176.600 0.101 0.000 0.991 125 E CA 1.339 57.793 56.400 0.090 0.000 0.799 125 E CB -0.289 29.468 29.700 0.094 0.000 0.748 125 E HN 0.670 nan 8.360 nan 0.000 0.449 126 A N 1.298 124.206 122.820 0.148 0.000 1.877 126 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 126 A C 2.210 179.836 177.584 0.069 0.000 1.186 126 A CA 1.199 53.315 52.037 0.131 0.000 0.620 126 A CB -0.650 18.407 19.000 0.095 0.000 0.822 126 A HN 0.142 nan 8.150 nan 0.000 0.443 127 I N 0.087 120.678 120.570 0.034 0.000 2.208 127 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 127 I C 2.035 178.180 176.117 0.047 0.000 1.097 127 I CA 1.391 62.703 61.300 0.021 0.000 1.363 127 I CB -0.290 37.712 38.000 0.004 0.000 1.051 127 I HN 0.309 nan 8.210 nan 0.000 0.413 128 N N 0.520 119.253 118.700 0.055 0.000 2.300 128 N HA -0.100 4.640 4.740 -0.000 0.000 0.179 128 N C 1.536 177.096 175.510 0.085 0.000 1.016 128 N CA 0.791 53.877 53.050 0.059 0.000 0.876 128 N CB -0.518 37.999 38.487 0.050 0.000 0.979 128 N HN 0.289 nan 8.380 nan 0.000 0.432 129 N N 0.774 119.530 118.700 0.093 0.000 2.104 129 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 129 N C 1.533 177.194 175.510 0.251 0.000 1.024 129 N CA 0.947 54.075 53.050 0.130 0.000 0.853 129 N CB -0.158 38.352 38.487 0.038 0.000 1.008 129 N HN 0.201 nan 8.380 nan 0.000 0.424 130 M N 0.926 120.644 119.600 0.197 0.000 2.156 130 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 130 M C 1.162 177.526 176.300 0.107 0.000 1.067 130 M CA 0.706 56.115 55.300 0.181 0.000 1.131 130 M CB -0.794 31.884 32.600 0.130 0.000 1.368 130 M HN 0.100 nan 8.290 nan 0.000 0.416 131 K N 0.000 120.449 120.400 0.081 0.000 2.780 131 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 131 K CA 0.000 56.318 56.287 0.052 0.000 0.838 131 K CB 0.000 32.523 32.500 0.039 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543