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_C DATA FIRST_RESID 10 DATA SEQUENCE IMTFSGQELT AIIKMAKSMV MADGKIKPAE IAVMTREFMR FGILQDQVDL DATA SEQUENCE LLKASDSIEA SQAVALIARM DEERKKYVAS YLGVIMASDG DIDDNELALW DATA SEQUENCE TLISTLCGLP TMTVMEAINN MKNL 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 0.000 176.081 176.117 -0.061 0.000 1.063 10 I CA 0.000 61.270 61.300 -0.049 0.000 1.566 10 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 11 M N 6.252 125.806 119.600 -0.076 0.000 2.188 11 M HA 0.323 4.803 4.480 0.001 0.000 0.354 11 M C -0.151 176.121 176.300 -0.047 0.000 1.342 11 M CA 0.241 55.486 55.300 -0.092 0.000 1.117 11 M CB 0.978 33.527 32.600 -0.085 0.000 1.670 11 M HN 0.645 nan 8.290 nan 0.000 0.466 12 T N 0.632 115.089 114.554 -0.162 0.000 2.908 12 T HA 0.768 5.119 4.350 0.001 0.000 0.290 12 T C -0.835 173.700 174.700 -0.275 0.000 1.034 12 T CA -0.728 61.327 62.100 -0.076 0.000 1.010 12 T CB 1.442 70.273 68.868 -0.061 0.000 1.068 12 T HN 0.414 nan 8.240 nan 0.000 0.481 13 F N 0.979 120.938 119.950 0.015 0.000 2.574 13 F HA 0.528 5.055 4.527 0.001 0.000 0.313 13 F C 0.835 176.627 175.800 -0.014 0.000 1.130 13 F CA -0.893 57.113 58.000 0.009 0.000 0.936 13 F CB 2.403 41.403 39.000 -0.000 0.000 1.219 13 F HN 0.928 nan 8.300 nan 0.000 0.445 14 S N 1.142 116.932 115.700 0.149 0.000 2.606 14 S HA 0.318 4.788 4.470 0.001 0.000 0.257 14 S C 1.295 175.944 174.600 0.082 0.000 1.327 14 S CA -0.037 58.213 58.200 0.084 0.000 0.984 14 S CB 1.105 64.338 63.200 0.055 0.000 0.941 14 S HN 0.898 nan 8.310 nan 0.000 0.576 15 G N 0.422 109.251 108.800 0.048 0.000 2.403 15 G HA2 -0.134 3.826 3.960 0.001 0.000 0.216 15 G HA3 -0.134 3.826 3.960 0.001 0.000 0.216 15 G C 1.524 176.449 174.900 0.042 0.000 1.154 15 G CA 0.749 45.871 45.100 0.036 0.000 0.784 15 G HN 0.919 nan 8.290 nan 0.000 0.538 16 Q N 0.020 119.846 119.800 0.044 0.000 2.172 16 Q HA 0.072 4.413 4.340 0.001 0.000 0.200 16 Q C 1.983 178.015 176.000 0.052 0.000 0.964 16 Q CA 1.285 57.113 55.803 0.042 0.000 0.855 16 Q CB -0.282 28.476 28.738 0.034 0.000 0.918 16 Q HN 0.509 nan 8.270 nan 0.000 0.444 17 E N 1.142 121.388 120.200 0.077 0.000 2.072 17 E HA -0.092 4.259 4.350 0.001 0.000 0.191 17 E C 2.066 178.697 176.600 0.052 0.000 0.985 17 E CA 1.113 57.577 56.400 0.105 0.000 0.801 17 E CB -0.023 29.805 29.700 0.213 0.000 0.750 17 E HN 0.350 nan 8.360 nan 0.000 0.452 18 L N 0.621 121.863 121.223 0.032 0.000 2.141 18 L HA -0.141 4.199 4.340 0.001 0.000 0.209 18 L C 2.469 179.405 176.870 0.111 0.000 1.094 18 L CA 1.002 55.837 54.840 -0.007 0.000 0.763 18 L CB -0.423 41.590 42.059 -0.076 0.000 0.908 18 L HN 0.160 nan 8.230 nan 0.000 0.437 19 T N -0.085 114.512 114.554 0.071 0.000 2.746 19 T HA -0.165 4.185 4.350 0.001 0.000 0.267 19 T C 2.041 176.747 174.700 0.011 0.000 1.039 19 T CA 1.327 63.457 62.100 0.049 0.000 1.142 19 T CB -0.210 68.680 68.868 0.037 0.000 0.866 19 T HN 0.447 nan 8.240 nan 0.000 0.444 20 A N 1.028 123.856 122.820 0.013 0.000 1.898 20 A HA 0.019 4.340 4.320 0.001 0.000 0.216 20 A C 2.277 179.850 177.584 -0.019 0.000 1.181 20 A CA 1.068 53.108 52.037 0.005 0.000 0.620 20 A CB -0.756 18.259 19.000 0.025 0.000 0.819 20 A HN 0.501 nan 8.150 nan 0.000 0.442 21 I N -0.933 119.608 120.570 -0.047 0.000 2.163 21 I HA -0.249 3.921 4.170 0.001 0.000 0.243 21 I C 2.320 178.361 176.117 -0.126 0.000 1.085 21 I CA 1.448 62.691 61.300 -0.094 0.000 1.347 21 I CB -0.193 37.655 38.000 -0.253 0.000 1.044 21 I HN 0.356 nan 8.210 nan 0.000 0.408 22 I N 0.716 121.136 120.570 -0.250 0.000 2.439 22 I HA -0.226 3.945 4.170 0.001 0.000 0.251 22 I C 2.293 178.310 176.117 -0.167 0.000 1.139 22 I CA 1.466 62.545 61.300 -0.369 0.000 1.438 22 I CB -0.308 37.322 38.000 -0.617 0.000 1.085 22 I HN -0.001 nan 8.210 nan 0.000 0.427 23 K N 0.063 120.407 120.400 -0.094 0.000 2.063 23 K HA -0.162 4.158 4.320 0.001 0.000 0.208 23 K C 1.973 178.548 176.600 -0.042 0.000 1.048 23 K CA 1.782 58.038 56.287 -0.053 0.000 0.928 23 K CB -0.227 32.258 32.500 -0.026 0.000 0.713 23 K HN 0.136 nan 8.250 nan 0.000 0.442 24 M N 0.013 119.595 119.600 -0.030 0.000 2.086 24 M HA -0.029 4.452 4.480 0.001 0.000 0.261 24 M C 2.263 178.547 176.300 -0.025 0.000 1.067 24 M CA 1.834 57.129 55.300 -0.008 0.000 1.116 24 M CB -1.365 31.249 32.600 0.023 0.000 1.348 24 M HN 0.265 nan 8.290 nan 0.000 0.407 25 A N 0.407 123.198 122.820 -0.050 0.000 1.865 25 A HA -0.218 4.102 4.320 0.001 0.000 0.217 25 A C 2.297 179.825 177.584 -0.094 0.000 1.191 25 A CA 2.041 54.018 52.037 -0.100 0.000 0.623 25 A CB -0.657 18.265 19.000 -0.129 0.000 0.826 25 A HN 0.478 nan 8.150 nan 0.000 0.444 26 K N -0.179 120.168 120.400 -0.088 0.000 2.032 26 K HA -0.122 4.198 4.320 0.001 0.000 0.209 26 K C 2.414 178.987 176.600 -0.046 0.000 1.048 26 K CA 1.677 57.924 56.287 -0.067 0.000 0.927 26 K CB -0.271 32.193 32.500 -0.061 0.000 0.712 26 K HN 0.436 nan 8.250 nan 0.000 0.441 27 S N 1.007 116.685 115.700 -0.036 0.000 2.370 27 S HA -0.185 4.286 4.470 0.001 0.000 0.226 27 S C 1.846 176.436 174.600 -0.018 0.000 1.033 27 S CA 1.390 59.578 58.200 -0.021 0.000 1.011 27 S CB -0.153 63.040 63.200 -0.011 0.000 0.852 27 S HN 0.297 nan 8.310 nan 0.000 0.457 28 M N 1.500 121.088 119.600 -0.021 0.000 2.067 28 M HA -0.116 4.364 4.480 0.001 0.000 0.260 28 M C 2.117 178.400 176.300 -0.027 0.000 1.069 28 M CA 1.786 57.077 55.300 -0.015 0.000 1.117 28 M CB -0.281 32.308 32.600 -0.018 0.000 1.334 28 M HN 0.328 nan 8.290 nan 0.000 0.407 29 V N -1.977 117.907 119.914 -0.049 0.000 2.970 29 V HA -0.106 4.014 4.120 0.001 0.000 0.260 29 V C 1.719 177.792 176.094 -0.036 0.000 1.100 29 V CA 0.887 63.157 62.300 -0.051 0.000 1.122 29 V CB -0.695 31.086 31.823 -0.070 0.000 0.721 29 V HN 0.479 nan 8.190 nan 0.000 0.483 30 M N 0.402 119.984 119.600 -0.030 0.000 2.371 30 M HA 0.463 4.943 4.480 0.001 0.000 0.246 30 M C 2.131 178.422 176.300 -0.015 0.000 1.103 30 M CA 0.473 55.760 55.300 -0.022 0.000 1.010 30 M CB -0.626 31.961 32.600 -0.022 0.000 1.457 30 M HN 0.477 nan 8.290 nan 0.000 0.486 31 A N 1.506 124.319 122.820 -0.012 0.000 1.917 31 A HA -0.189 4.132 4.320 0.001 0.000 0.219 31 A C 1.647 179.229 177.584 -0.005 0.000 1.182 31 A CA 2.273 54.307 52.037 -0.006 0.000 0.633 31 A CB -0.695 18.305 19.000 -0.000 0.000 0.819 31 A HN 0.574 nan 8.150 nan 0.000 0.448 32 D N -1.993 118.403 120.400 -0.006 0.000 2.340 32 D HA 0.244 4.884 4.640 0.001 0.000 0.220 32 D C 1.174 177.470 176.300 -0.007 0.000 1.039 32 D CA 0.935 54.932 54.000 -0.005 0.000 0.866 32 D CB -0.714 40.083 40.800 -0.005 0.000 0.913 32 D HN 0.839 nan 8.370 nan 0.000 0.523 33 G N 0.238 109.033 108.800 -0.008 0.000 2.168 33 G HA2 -0.328 3.632 3.960 0.001 0.000 0.263 33 G HA3 -0.328 3.632 3.960 0.001 0.000 0.263 33 G C 0.135 175.029 174.900 -0.009 0.000 0.977 33 G CA 0.576 45.672 45.100 -0.008 0.000 0.659 33 G HN 0.513 nan 8.290 nan 0.000 0.533 34 K N -0.483 119.910 120.400 -0.011 0.000 2.203 34 K HA 0.719 5.040 4.320 0.001 0.000 0.251 34 K C 0.035 176.626 176.600 -0.015 0.000 0.944 34 K CA -0.991 55.289 56.287 -0.012 0.000 0.829 34 K CB 1.883 34.376 32.500 -0.011 0.000 1.125 34 K HN 0.149 nan 8.250 nan 0.000 0.430 35 I N 2.144 122.705 120.570 -0.015 0.000 2.331 35 I HA 0.191 4.361 4.170 0.001 0.000 0.292 35 I C -0.104 176.002 176.117 -0.019 0.000 0.998 35 I CA -0.385 60.905 61.300 -0.018 0.000 1.267 35 I CB 1.055 39.046 38.000 -0.015 0.000 1.386 35 I HN 0.359 nan 8.210 nan 0.000 0.476 36 K N 8.464 128.849 120.400 -0.024 0.000 2.464 36 K HA 0.379 4.700 4.320 0.001 0.000 0.252 36 K C -2.086 174.498 176.600 -0.027 0.000 1.000 36 K CA -1.647 54.625 56.287 -0.025 0.000 0.951 36 K CB 1.531 34.013 32.500 -0.030 0.000 1.183 36 K HN 0.170 nan 8.250 nan 0.000 0.445 37 P HA -0.197 nan 4.420 nan 0.000 0.216 37 P C 0.863 178.150 177.300 -0.022 0.000 1.150 37 P CA 1.099 64.188 63.100 -0.019 0.000 0.837 37 P CB 0.244 31.936 31.700 -0.013 0.000 0.786 38 A N 0.199 123.005 122.820 -0.024 0.000 1.927 38 A HA -0.294 4.027 4.320 0.001 0.000 0.220 38 A C 2.123 179.683 177.584 -0.040 0.000 1.185 38 A CA 2.028 54.047 52.037 -0.029 0.000 0.639 38 A CB -1.242 17.739 19.000 -0.031 0.000 0.820 38 A HN 0.249 nan 8.150 nan 0.000 0.451 39 E N -0.539 119.631 120.200 -0.050 0.000 2.107 39 E HA -0.096 4.255 4.350 0.001 0.000 0.191 39 E C 1.872 178.432 176.600 -0.066 0.000 0.982 39 E CA 0.920 57.276 56.400 -0.073 0.000 0.809 39 E CB -0.180 29.472 29.700 -0.079 0.000 0.756 39 E HN 0.605 nan 8.360 nan 0.000 0.459 40 I N 1.228 121.770 120.570 -0.045 0.000 2.315 40 I HA -0.160 4.011 4.170 0.001 0.000 0.248 40 I C 2.503 178.613 176.117 -0.013 0.000 1.117 40 I CA 0.895 62.175 61.300 -0.034 0.000 1.404 40 I CB -1.394 36.592 38.000 -0.024 0.000 1.071 40 I HN -0.004 nan 8.210 nan 0.000 0.419 41 A N 1.112 123.926 122.820 -0.009 0.000 1.902 41 A HA -0.125 4.196 4.320 0.001 0.000 0.217 41 A C 2.567 180.163 177.584 0.021 0.000 1.181 41 A CA 1.833 53.874 52.037 0.008 0.000 0.623 41 A CB -0.927 18.074 19.000 0.002 0.000 0.818 41 A HN 0.245 nan 8.150 nan 0.000 0.443 42 V N -0.194 119.720 119.914 -0.001 0.000 2.358 42 V HA -0.301 3.820 4.120 0.001 0.000 0.246 42 V C 2.552 178.681 176.094 0.059 0.000 1.047 42 V CA 2.113 64.420 62.300 0.011 0.000 1.035 42 V CB -0.721 31.075 31.823 -0.046 0.000 0.658 42 V HN 0.708 nan 8.190 nan 0.000 0.452 43 M N 1.016 120.616 119.600 -0.000 0.000 2.088 43 M HA -0.270 4.210 4.480 0.001 0.000 0.256 43 M C 2.354 178.774 176.300 0.199 0.000 1.071 43 M CA 2.929 58.249 55.300 0.033 0.000 1.097 43 M CB -0.444 32.117 32.600 -0.064 0.000 1.315 43 M HN 0.623 nan 8.290 nan 0.000 0.406 44 T N -2.225 112.406 114.554 0.129 0.000 2.942 44 T HA -0.104 4.247 4.350 0.001 0.000 0.265 44 T C 1.892 176.715 174.700 0.206 0.000 1.062 44 T CA 1.161 63.361 62.100 0.166 0.000 1.139 44 T CB -0.422 68.505 68.868 0.098 0.000 0.883 44 T HN 0.502 nan 8.240 nan 0.000 0.468 45 R N 0.962 121.560 120.500 0.163 0.000 2.055 45 R HA 0.005 4.346 4.340 0.001 0.000 0.226 45 R C 2.397 178.798 176.300 0.169 0.000 1.135 45 R CA 1.196 57.374 56.100 0.131 0.000 0.959 45 R CB -0.032 30.319 30.300 0.085 0.000 0.854 45 R HN 0.345 nan 8.270 nan 0.000 0.431 46 E N 0.140 120.483 120.200 0.238 0.000 2.347 46 E HA -0.173 4.178 4.350 0.001 0.000 0.196 46 E C 1.612 178.394 176.600 0.303 0.000 1.008 46 E CA 0.457 57.016 56.400 0.265 0.000 0.852 46 E CB -0.160 29.742 29.700 0.336 0.000 0.783 46 E HN 0.291 nan 8.360 nan 0.000 0.505 47 F N 1.599 121.639 119.950 0.150 0.000 2.216 47 F HA -0.091 4.436 4.527 0.000 0.000 0.300 47 F C 2.092 177.918 175.800 0.043 0.000 1.085 47 F CA 0.933 58.908 58.000 -0.042 0.000 1.326 47 F CB -0.261 38.716 39.000 -0.038 0.000 1.027 47 F HN -0.072 nan 8.300 nan 0.000 0.497 48 M N -0.513 119.115 119.600 0.045 0.000 2.267 48 M HA -0.227 4.253 4.480 0.001 0.000 0.263 48 M C 1.990 178.231 176.300 -0.098 0.000 1.063 48 M CA 1.461 56.722 55.300 -0.065 0.000 1.090 48 M CB -0.479 32.114 32.600 -0.012 0.000 1.392 48 M HN 0.027 nan 8.290 nan 0.000 0.422 49 R N -0.594 119.840 120.500 -0.109 0.000 2.328 49 R HA -0.058 4.282 4.340 0.001 0.000 0.207 49 R C 1.074 177.158 176.300 -0.359 0.000 1.056 49 R CA 0.688 56.656 56.100 -0.219 0.000 1.016 49 R CB -0.193 29.960 30.300 -0.246 0.000 0.872 49 R HN 0.293 nan 8.270 nan 0.000 0.471 50 F N -0.001 119.784 119.950 -0.274 0.000 2.804 50 F HA 0.177 4.704 4.527 0.001 0.000 0.303 50 F C 1.426 177.116 175.800 -0.183 0.000 1.154 50 F CA 0.601 58.423 58.000 -0.296 0.000 1.401 50 F CB 0.498 39.141 39.000 -0.595 0.000 1.106 50 F HN 0.146 nan 8.300 nan 0.000 0.568 51 G N 1.479 110.243 108.800 -0.060 0.000 2.164 51 G HA2 -0.222 3.739 3.960 0.001 0.000 0.212 51 G HA3 -0.222 3.739 3.960 0.001 0.000 0.212 51 G C -0.022 174.836 174.900 -0.070 0.000 1.031 51 G CA 0.052 45.122 45.100 -0.049 0.000 0.730 51 G HN 0.440 nan 8.290 nan 0.000 0.501 52 I N -2.817 117.683 120.570 -0.117 0.000 3.002 52 I HA 0.853 5.024 4.170 0.001 0.000 0.310 52 I C 0.240 176.300 176.117 -0.094 0.000 1.087 52 I CA -1.775 59.448 61.300 -0.129 0.000 1.017 52 I CB 1.805 39.663 38.000 -0.237 0.000 1.226 52 I HN -0.066 nan 8.210 nan 0.000 0.443 53 L N 1.788 122.972 121.223 -0.065 0.000 2.387 53 L HA 0.354 4.695 4.340 0.001 0.000 0.266 53 L C 1.388 178.245 176.870 -0.020 0.000 1.059 53 L CA -0.386 54.433 54.840 -0.035 0.000 0.801 53 L CB 1.401 43.447 42.059 -0.022 0.000 1.223 53 L HN 0.793 nan 8.230 nan 0.000 0.456 54 Q N 0.264 120.064 119.800 0.001 0.000 2.133 54 Q HA -0.263 4.078 4.340 0.001 0.000 0.208 54 Q C 1.135 177.150 176.000 0.025 0.000 0.991 54 Q CA 2.316 58.132 55.803 0.023 0.000 0.867 54 Q CB 0.141 28.892 28.738 0.023 0.000 0.911 54 Q HN 0.630 nan 8.270 nan 0.000 0.417 55 D N -0.438 119.970 120.400 0.012 0.000 2.144 55 D HA -0.162 4.478 4.640 0.001 0.000 0.199 55 D C 1.793 178.103 176.300 0.016 0.000 0.984 55 D CA 1.144 55.152 54.000 0.014 0.000 0.834 55 D CB -0.042 40.762 40.800 0.006 0.000 0.955 55 D HN 0.398 nan 8.370 nan 0.000 0.465 56 Q N -0.166 119.636 119.800 0.003 0.000 2.083 56 Q HA -0.054 4.287 4.340 0.001 0.000 0.198 56 Q C 2.357 178.375 176.000 0.030 0.000 0.969 56 Q CA 0.606 56.407 55.803 -0.004 0.000 0.838 56 Q CB 0.133 28.844 28.738 -0.046 0.000 0.900 56 Q HN 0.147 nan 8.270 nan 0.000 0.436 57 V N 1.999 121.943 119.914 0.051 0.000 2.282 57 V HA -0.301 3.819 4.120 0.001 0.000 0.249 57 V C 1.580 177.771 176.094 0.161 0.000 1.057 57 V CA 2.151 64.564 62.300 0.188 0.000 1.032 57 V CB -0.573 31.381 31.823 0.217 0.000 0.645 57 V HN 0.357 nan 8.190 nan 0.000 0.447 58 D N -0.128 120.326 120.400 0.091 0.000 2.117 58 D HA -0.120 4.521 4.640 0.001 0.000 0.197 58 D C 2.159 178.491 176.300 0.053 0.000 0.987 58 D CA 1.081 55.119 54.000 0.062 0.000 0.829 58 D CB -0.289 40.536 40.800 0.042 0.000 0.961 58 D HN 0.347 nan 8.370 nan 0.000 0.460 59 L N 0.138 121.392 121.223 0.050 0.000 2.017 59 L HA -0.157 4.183 4.340 0.001 0.000 0.208 59 L C 2.511 179.412 176.870 0.051 0.000 1.073 59 L CA 0.801 55.665 54.840 0.040 0.000 0.745 59 L CB -0.269 41.808 42.059 0.030 0.000 0.894 59 L HN 0.026 nan 8.230 nan 0.000 0.432 60 L N -1.034 120.239 121.223 0.083 0.000 2.109 60 L HA -0.207 4.133 4.340 0.001 0.000 0.207 60 L C 2.438 179.352 176.870 0.073 0.000 1.086 60 L CA 0.886 55.789 54.840 0.105 0.000 0.760 60 L CB -0.378 41.809 42.059 0.213 0.000 0.910 60 L HN 0.207 nan 8.230 nan 0.000 0.437 61 L N -0.168 121.093 121.223 0.065 0.000 2.043 61 L HA -0.279 4.061 4.340 0.001 0.000 0.212 61 L C 2.764 179.640 176.870 0.010 0.000 1.075 61 L CA 1.495 56.343 54.840 0.013 0.000 0.752 61 L CB -0.439 41.627 42.059 0.013 0.000 0.891 61 L HN 0.251 nan 8.230 nan 0.000 0.432 62 K N -0.129 120.283 120.400 0.021 0.000 2.031 62 K HA -0.157 4.164 4.320 0.001 0.000 0.205 62 K C 2.178 178.786 176.600 0.013 0.000 1.049 62 K CA 1.170 57.466 56.287 0.014 0.000 0.939 62 K CB -0.120 32.390 32.500 0.016 0.000 0.717 62 K HN 0.261 nan 8.250 nan 0.000 0.438 63 A N 1.366 124.198 122.820 0.020 0.000 1.927 63 A HA -0.244 4.076 4.320 0.001 0.000 0.220 63 A C 2.116 179.708 177.584 0.013 0.000 1.185 63 A CA 2.671 54.719 52.037 0.019 0.000 0.639 63 A CB -0.931 18.085 19.000 0.028 0.000 0.820 63 A HN 0.600 nan 8.150 nan 0.000 0.451 64 S N -0.244 115.461 115.700 0.008 0.000 2.423 64 S HA -0.176 4.294 4.470 0.001 0.000 0.231 64 S C 1.323 175.920 174.600 -0.004 0.000 1.014 64 S CA 1.510 59.709 58.200 -0.002 0.000 0.965 64 S CB -0.610 62.578 63.200 -0.019 0.000 0.785 64 S HN 0.496 nan 8.310 nan 0.000 0.495 65 D N 1.395 121.794 120.400 -0.003 0.000 2.265 65 D HA 0.031 4.671 4.640 0.001 0.000 0.208 65 D C 1.633 177.934 176.300 0.000 0.000 0.977 65 D CA 1.030 55.029 54.000 -0.002 0.000 0.871 65 D CB -0.253 40.546 40.800 -0.002 0.000 0.925 65 D HN 0.434 nan 8.370 nan 0.000 0.485 66 S N -0.634 115.067 115.700 0.003 0.000 2.548 66 S HA 0.164 4.634 4.470 0.001 0.000 0.215 66 S C 0.867 175.470 174.600 0.005 0.000 0.976 66 S CA -0.377 57.826 58.200 0.004 0.000 0.908 66 S CB 0.145 63.349 63.200 0.006 0.000 0.781 66 S HN 0.339 nan 8.310 nan 0.000 0.519 67 I N -1.010 119.562 120.570 0.005 0.000 2.577 67 I HA 0.594 4.765 4.170 0.001 0.000 0.305 67 I C -0.396 175.723 176.117 0.003 0.000 0.986 67 I CA -0.940 60.363 61.300 0.005 0.000 1.189 67 I CB 1.001 39.005 38.000 0.008 0.000 1.355 67 I HN -0.267 nan 8.210 nan 0.000 0.476 68 E N 2.865 123.068 120.200 0.004 0.000 2.343 68 E HA 0.291 4.642 4.350 0.001 0.000 0.269 68 E C 0.750 177.352 176.600 0.004 0.000 1.047 68 E CA -0.085 56.317 56.400 0.004 0.000 0.874 68 E CB 1.842 31.544 29.700 0.005 0.000 1.033 68 E HN 0.796 nan 8.360 nan 0.000 0.409 69 A N 2.450 125.271 122.820 0.002 0.000 1.972 69 A HA -0.203 4.117 4.320 0.001 0.000 0.219 69 A C 2.063 179.651 177.584 0.007 0.000 1.169 69 A CA 2.075 54.114 52.037 0.003 0.000 0.635 69 A CB -0.524 18.477 19.000 0.001 0.000 0.810 69 A HN 0.607 nan 8.150 nan 0.000 0.446 70 S N -0.373 115.331 115.700 0.007 0.000 2.399 70 S HA -0.267 4.204 4.470 0.001 0.000 0.231 70 S C 1.912 176.519 174.600 0.011 0.000 1.022 70 S CA 1.467 59.672 58.200 0.009 0.000 0.983 70 S CB -0.529 62.676 63.200 0.007 0.000 0.803 70 S HN 0.694 nan 8.310 nan 0.000 0.480 71 Q N 1.238 121.045 119.800 0.011 0.000 2.079 71 Q HA 0.070 4.410 4.340 0.001 0.000 0.200 71 Q C 2.664 178.675 176.000 0.017 0.000 0.974 71 Q CA 1.424 57.235 55.803 0.013 0.000 0.840 71 Q CB -0.575 28.171 28.738 0.012 0.000 0.898 71 Q HN 0.765 nan 8.270 nan 0.000 0.430 72 A N 0.434 123.264 122.820 0.016 0.000 1.877 72 A HA -0.167 4.153 4.320 0.001 0.000 0.216 72 A C 2.359 179.958 177.584 0.026 0.000 1.186 72 A CA 1.490 53.539 52.037 0.019 0.000 0.620 72 A CB -0.916 18.091 19.000 0.012 0.000 0.822 72 A HN 0.213 nan 8.150 nan 0.000 0.443 73 V N 0.042 119.969 119.914 0.023 0.000 2.250 73 V HA -0.351 3.769 4.120 0.001 0.000 0.250 73 V C 3.077 179.188 176.094 0.029 0.000 1.060 73 V CA 2.311 64.627 62.300 0.026 0.000 1.030 73 V CB -1.438 30.397 31.823 0.020 0.000 0.643 73 V HN 0.651 nan 8.190 nan 0.000 0.445 74 A N -0.528 122.307 122.820 0.025 0.000 1.883 74 A HA -0.208 4.112 4.320 0.001 0.000 0.217 74 A C 2.236 179.840 177.584 0.032 0.000 1.186 74 A CA 2.148 54.200 52.037 0.025 0.000 0.624 74 A CB -0.614 18.398 19.000 0.020 0.000 0.822 74 A HN 0.514 nan 8.150 nan 0.000 0.444 75 L N -0.931 120.314 121.223 0.036 0.000 2.083 75 L HA -0.165 4.175 4.340 0.001 0.000 0.209 75 L C 2.429 179.337 176.870 0.062 0.000 1.083 75 L CA 1.232 56.099 54.840 0.046 0.000 0.752 75 L CB -0.379 41.707 42.059 0.046 0.000 0.899 75 L HN 0.389 nan 8.230 nan 0.000 0.433 76 I N -0.606 120.003 120.570 0.064 0.000 2.286 76 I HA -0.194 3.976 4.170 0.001 0.000 0.245 76 I C 2.681 178.845 176.117 0.078 0.000 1.104 76 I CA 1.032 62.383 61.300 0.085 0.000 1.397 76 I CB -0.415 37.635 38.000 0.084 0.000 1.072 76 I HN 0.134 nan 8.210 nan 0.000 0.417 77 A N 1.531 124.384 122.820 0.056 0.000 2.019 77 A HA -0.189 4.132 4.320 0.001 0.000 0.219 77 A C 2.311 179.920 177.584 0.043 0.000 1.164 77 A CA 1.502 53.566 52.037 0.046 0.000 0.644 77 A CB -0.657 18.362 19.000 0.032 0.000 0.805 77 A HN 0.544 nan 8.150 nan 0.000 0.449 78 R N -1.001 119.524 120.500 0.042 0.000 2.313 78 R HA 0.221 4.562 4.340 0.001 0.000 0.199 78 R C 0.349 176.674 176.300 0.040 0.000 0.958 78 R CA -0.007 56.115 56.100 0.036 0.000 1.047 78 R CB -0.418 29.899 30.300 0.029 0.000 0.955 78 R HN 0.421 nan 8.270 nan 0.000 0.481 79 M N 3.220 122.855 119.600 0.059 0.000 2.240 79 M HA 0.021 4.502 4.480 0.001 0.000 0.333 79 M C 0.142 176.475 176.300 0.056 0.000 1.110 79 M CA -0.090 55.249 55.300 0.066 0.000 1.173 79 M CB 0.646 33.316 32.600 0.118 0.000 1.458 79 M HN 0.205 nan 8.290 nan 0.000 0.458 80 D N 2.007 122.432 120.400 0.041 0.000 2.378 80 D HA -0.039 4.601 4.640 0.001 0.000 0.238 80 D C 0.235 176.572 176.300 0.062 0.000 1.180 80 D CA -0.213 53.809 54.000 0.038 0.000 0.895 80 D CB 0.821 41.633 40.800 0.019 0.000 1.192 80 D HN 0.496 nan 8.370 nan 0.000 0.438 81 E N 0.797 121.027 120.200 0.051 0.000 2.110 81 E HA -0.211 4.140 4.350 0.001 0.000 0.193 81 E C 1.687 178.330 176.600 0.073 0.000 0.988 81 E CA 1.125 57.556 56.400 0.053 0.000 0.804 81 E CB -0.153 29.566 29.700 0.032 0.000 0.745 81 E HN 0.707 nan 8.360 nan 0.000 0.458 82 E N 1.016 121.269 120.200 0.088 0.000 2.047 82 E HA -0.135 4.216 4.350 0.001 0.000 0.191 82 E C 2.071 178.829 176.600 0.263 0.000 0.987 82 E CA 1.132 57.617 56.400 0.141 0.000 0.799 82 E CB 0.041 29.833 29.700 0.152 0.000 0.752 82 E HN 0.053 nan 8.360 nan 0.000 0.449 83 R N 0.080 120.723 120.500 0.239 0.000 2.092 83 R HA -0.030 4.311 4.340 0.001 0.000 0.231 83 R C 2.321 178.872 176.300 0.419 0.000 1.119 83 R CA 1.571 57.896 56.100 0.375 0.000 0.970 83 R CB -0.071 30.334 30.300 0.175 0.000 0.864 83 R HN 0.076 nan 8.270 nan 0.000 0.440 84 K N 0.525 121.076 120.400 0.252 0.000 2.148 84 K HA -0.151 4.170 4.320 0.001 0.000 0.204 84 K C 1.971 178.683 176.600 0.186 0.000 1.050 84 K CA 1.015 57.429 56.287 0.211 0.000 0.942 84 K CB -0.026 32.551 32.500 0.128 0.000 0.724 84 K HN 0.077 nan 8.250 nan 0.000 0.446 85 K N 0.485 120.951 120.400 0.110 0.000 2.074 85 K HA -0.209 4.112 4.320 0.001 0.000 0.209 85 K C 1.658 178.231 176.600 -0.044 0.000 1.048 85 K CA 1.666 57.929 56.287 -0.041 0.000 0.926 85 K CB -0.095 32.275 32.500 -0.218 0.000 0.713 85 K HN 0.140 nan 8.250 nan 0.000 0.444 86 Y N 0.166 120.626 120.300 0.267 0.000 2.365 86 Y HA -0.095 4.456 4.550 0.001 0.000 0.293 86 Y C 2.244 178.411 175.900 0.445 0.000 1.119 86 Y CA 0.528 58.807 58.100 0.298 0.000 1.203 86 Y CB -0.172 38.442 38.460 0.256 0.000 1.026 86 Y HN -0.166 nan 8.280 nan 0.000 0.549 87 V N 0.027 120.292 119.914 0.585 0.000 2.287 87 V HA -0.363 3.757 4.120 0.001 0.000 0.248 87 V C 2.552 178.904 176.094 0.430 0.000 1.053 87 V CA 1.892 64.481 62.300 0.481 0.000 1.027 87 V CB -1.385 30.627 31.823 0.315 0.000 0.646 87 V HN 0.454 nan 8.190 nan 0.000 0.447 88 A N -0.312 122.718 122.820 0.350 0.000 1.908 88 A HA -0.245 4.075 4.320 0.001 0.000 0.218 88 A C 2.486 180.378 177.584 0.514 0.000 1.181 88 A CA 2.460 54.740 52.037 0.405 0.000 0.627 88 A CB -0.810 18.344 19.000 0.257 0.000 0.818 88 A HN 0.523 nan 8.150 nan 0.000 0.445 89 S N -1.647 114.273 115.700 0.366 0.000 2.356 89 S HA -0.183 4.288 4.470 0.001 0.000 0.223 89 S C 1.858 176.578 174.600 0.200 0.000 1.032 89 S CA 1.547 59.909 58.200 0.270 0.000 1.005 89 S CB -0.596 62.730 63.200 0.210 0.000 0.867 89 S HN 0.731 nan 8.310 nan 0.000 0.449 90 Y N 2.461 122.884 120.300 0.205 0.000 2.145 90 Y HA -0.097 4.454 4.550 0.001 0.000 0.286 90 Y C 1.836 177.756 175.900 0.033 0.000 1.145 90 Y CA 1.238 59.448 58.100 0.183 0.000 1.148 90 Y CB -0.604 38.124 38.460 0.447 0.000 0.981 90 Y HN 0.141 nan 8.280 nan 0.000 0.507 91 L N -0.283 120.856 121.223 -0.140 0.000 2.083 91 L HA -0.171 4.170 4.340 0.001 0.000 0.209 91 L C 2.720 179.172 176.870 -0.697 0.000 1.083 91 L CA 1.290 55.946 54.840 -0.306 0.000 0.752 91 L CB -1.271 40.847 42.059 0.098 0.000 0.899 91 L HN 0.438 nan 8.230 nan 0.000 0.433 92 G N 0.217 108.450 108.800 -0.945 0.000 2.404 92 G HA2 -0.216 3.745 3.960 0.001 0.000 0.215 92 G HA3 -0.216 3.745 3.960 0.001 0.000 0.215 92 G C 1.661 176.009 174.900 -0.919 0.000 1.174 92 G CA 1.104 45.117 45.100 -1.811 0.000 0.780 92 G HN 0.334 nan 8.290 nan 0.000 0.537 93 V N -0.483 119.132 119.914 -0.500 0.000 2.515 93 V HA -0.068 4.053 4.120 0.001 0.000 0.250 93 V C 2.618 178.539 176.094 -0.290 0.000 1.058 93 V CA 1.424 63.544 62.300 -0.300 0.000 1.064 93 V CB -0.566 31.179 31.823 -0.130 0.000 0.675 93 V HN 0.372 nan 8.190 nan 0.000 0.461 94 I N -0.177 120.170 120.570 -0.371 0.000 2.145 94 I HA -0.245 3.925 4.170 0.001 0.000 0.244 94 I C 2.713 178.680 176.117 -0.249 0.000 1.075 94 I CA 2.213 63.321 61.300 -0.320 0.000 1.332 94 I CB -0.296 37.453 38.000 -0.418 0.000 1.033 94 I HN 0.306 nan 8.210 nan 0.000 0.410 95 M N -0.077 119.343 119.600 -0.301 0.000 2.514 95 M HA 0.177 4.658 4.480 0.001 0.000 0.258 95 M C 1.036 177.228 176.300 -0.180 0.000 1.119 95 M CA 0.257 55.427 55.300 -0.217 0.000 1.111 95 M CB -0.972 31.495 32.600 -0.222 0.000 1.390 95 M HN 0.115 nan 8.290 nan 0.000 0.475 96 A N 0.499 123.189 122.820 -0.218 0.000 2.304 96 A HA 0.485 4.806 4.320 0.001 0.000 0.271 96 A C 0.150 177.674 177.584 -0.100 0.000 1.091 96 A CA -0.222 51.723 52.037 -0.153 0.000 0.812 96 A CB 0.528 19.421 19.000 -0.178 0.000 1.056 96 A HN 0.261 nan 8.150 nan 0.000 0.489 97 S N 0.509 116.169 115.700 -0.067 0.000 2.668 97 S HA 0.464 4.935 4.470 0.001 0.000 0.277 97 S C -0.709 173.871 174.600 -0.032 0.000 1.170 97 S CA -0.375 57.798 58.200 -0.046 0.000 0.994 97 S CB 0.508 63.686 63.200 -0.038 0.000 1.051 97 S HN 0.787 nan 8.310 nan 0.000 0.484 98 D N 3.292 123.675 120.400 -0.027 0.000 2.837 98 D HA -0.177 4.464 4.640 0.001 0.000 0.230 98 D C 0.919 177.209 176.300 -0.015 0.000 1.152 98 D CA 1.716 55.706 54.000 -0.018 0.000 0.736 98 D CB -1.349 39.444 40.800 -0.013 0.000 1.084 98 D HN 1.554 nan 8.370 nan 0.000 0.429 99 G N -0.037 108.750 108.800 -0.022 0.000 2.148 99 G HA2 -0.288 3.672 3.960 0.001 0.000 0.254 99 G HA3 -0.288 3.672 3.960 0.001 0.000 0.254 99 G C -0.212 174.682 174.900 -0.010 0.000 0.981 99 G CA 0.581 45.671 45.100 -0.016 0.000 0.670 99 G HN 0.440 nan 8.290 nan 0.000 0.528 100 D N -0.541 119.849 120.400 -0.016 0.000 2.619 100 D HA 0.698 5.339 4.640 0.001 0.000 0.241 100 D C -0.265 176.027 176.300 -0.013 0.000 1.087 100 D CA -0.377 53.620 54.000 -0.005 0.000 0.851 100 D CB 1.951 42.750 40.800 -0.002 0.000 1.474 100 D HN 0.254 nan 8.370 nan 0.000 0.478 101 I N 1.529 122.104 120.570 0.008 0.000 2.465 101 I HA 0.255 4.426 4.170 0.001 0.000 0.291 101 I C -0.763 175.370 176.117 0.028 0.000 1.014 101 I CA -0.657 60.649 61.300 0.011 0.000 1.093 101 I CB 1.224 39.244 38.000 0.034 0.000 1.267 101 I HN 0.142 nan 8.210 nan 0.000 0.431 102 D N 5.292 125.702 120.400 0.017 0.000 2.358 102 D HA 0.075 4.716 4.640 0.001 0.000 0.244 102 D C 0.501 176.821 176.300 0.034 0.000 1.163 102 D CA -0.135 53.877 54.000 0.020 0.000 0.945 102 D CB 0.944 41.749 40.800 0.008 0.000 1.152 102 D HN 0.482 nan 8.370 nan 0.000 0.451 103 D N 0.172 120.590 120.400 0.029 0.000 2.084 103 D HA -0.138 4.502 4.640 0.001 0.000 0.194 103 D C 1.451 177.772 176.300 0.036 0.000 0.990 103 D CA 1.017 55.037 54.000 0.033 0.000 0.826 103 D CB -0.085 40.728 40.800 0.022 0.000 0.971 103 D HN 0.275 nan 8.370 nan 0.000 0.453 104 N N 0.781 119.497 118.700 0.026 0.000 2.069 104 N HA -0.155 4.586 4.740 0.001 0.000 0.191 104 N C 1.750 177.282 175.510 0.037 0.000 1.031 104 N CA 0.998 54.062 53.050 0.025 0.000 0.852 104 N CB -0.326 38.170 38.487 0.014 0.000 1.018 104 N HN 0.255 nan 8.380 nan 0.000 0.423 105 E N 0.389 120.611 120.200 0.038 0.000 2.072 105 E HA -0.063 4.287 4.350 0.001 0.000 0.191 105 E C 1.885 178.553 176.600 0.112 0.000 0.985 105 E CA 0.261 56.689 56.400 0.047 0.000 0.801 105 E CB -0.311 29.396 29.700 0.012 0.000 0.750 105 E HN 0.223 nan 8.360 nan 0.000 0.452 106 L N 0.323 121.626 121.223 0.133 0.000 2.131 106 L HA -0.053 4.288 4.340 0.001 0.000 0.210 106 L C 2.002 178.962 176.870 0.150 0.000 1.092 106 L CA 1.886 56.858 54.840 0.219 0.000 0.759 106 L CB -0.629 41.539 42.059 0.181 0.000 0.903 106 L HN 0.096 nan 8.230 nan 0.000 0.435 107 A N -0.200 122.671 122.820 0.085 0.000 1.877 107 A HA -0.174 4.147 4.320 0.001 0.000 0.216 107 A C 2.238 179.857 177.584 0.059 0.000 1.186 107 A CA 2.116 54.182 52.037 0.048 0.000 0.620 107 A CB -0.952 18.066 19.000 0.030 0.000 0.822 107 A HN 0.508 nan 8.150 nan 0.000 0.443 108 L N -2.477 118.795 121.223 0.082 0.000 2.017 108 L HA -0.203 4.138 4.340 0.001 0.000 0.208 108 L C 2.527 179.489 176.870 0.154 0.000 1.073 108 L CA 1.576 56.468 54.840 0.087 0.000 0.745 108 L CB -0.534 41.564 42.059 0.066 0.000 0.894 108 L HN 0.739 nan 8.230 nan 0.000 0.432 109 W N 1.006 122.291 121.300 -0.024 0.000 2.358 109 W HA -0.189 4.472 4.660 0.001 0.000 0.303 109 W C 2.515 179.026 176.519 -0.013 0.000 1.208 109 W CA 1.969 59.300 57.345 -0.023 0.000 1.274 109 W CB -0.779 28.666 29.460 -0.025 0.000 1.138 109 W HN 0.024 nan 8.180 nan 0.000 0.515 110 T N 1.448 115.951 114.554 -0.085 0.000 2.708 110 T HA -0.252 4.099 4.350 0.001 0.000 0.266 110 T C 1.728 176.357 174.700 -0.119 0.000 1.037 110 T CA 1.810 63.775 62.100 -0.225 0.000 1.146 110 T CB -0.891 67.888 68.868 -0.147 0.000 0.865 110 T HN 0.139 nan 8.240 nan 0.000 0.435 111 L N 0.948 122.148 121.223 -0.038 0.000 2.017 111 L HA 0.088 4.428 4.340 0.001 0.000 0.208 111 L C 2.189 179.052 176.870 -0.011 0.000 1.073 111 L CA 1.484 56.311 54.840 -0.021 0.000 0.745 111 L CB -0.641 41.418 42.059 -0.001 0.000 0.894 111 L HN 0.274 nan 8.230 nan 0.000 0.432 112 I N -1.466 119.116 120.570 0.020 0.000 2.315 112 I HA -0.283 3.888 4.170 0.001 0.000 0.248 112 I C 2.273 178.406 176.117 0.025 0.000 1.117 112 I CA 1.274 62.597 61.300 0.039 0.000 1.404 112 I CB -0.031 38.016 38.000 0.079 0.000 1.071 112 I HN 0.292 nan 8.210 nan 0.000 0.419 113 S N 0.211 115.903 115.700 -0.013 0.000 2.359 113 S HA -0.215 4.255 4.470 0.001 0.000 0.224 113 S C 1.865 176.432 174.600 -0.055 0.000 1.035 113 S CA 2.110 60.274 58.200 -0.060 0.000 1.018 113 S CB -0.517 62.541 63.200 -0.237 0.000 0.876 113 S HN 0.540 nan 8.310 nan 0.000 0.448 114 T N 3.005 117.518 114.554 -0.068 0.000 2.652 114 T HA -0.017 4.333 4.350 0.001 0.000 0.267 114 T C 1.768 176.455 174.700 -0.022 0.000 1.039 114 T CA 1.200 63.271 62.100 -0.049 0.000 1.153 114 T CB -0.515 68.322 68.868 -0.051 0.000 0.863 114 T HN 0.275 nan 8.240 nan 0.000 0.428 115 L N 0.206 121.422 121.223 -0.011 0.000 2.131 115 L HA -0.055 4.285 4.340 0.001 0.000 0.210 115 L C 2.417 179.293 176.870 0.010 0.000 1.092 115 L CA 0.777 55.618 54.840 0.000 0.000 0.759 115 L CB -0.559 41.503 42.059 0.005 0.000 0.903 115 L HN 0.357 nan 8.230 nan 0.000 0.435 116 C N 0.245 119.555 119.300 0.017 0.000 2.697 116 C HA 0.318 4.779 4.460 0.001 0.000 0.267 116 C C 1.712 176.721 174.990 0.031 0.000 1.278 116 C CA 0.254 59.291 59.018 0.031 0.000 1.708 116 C CB -1.125 26.645 27.740 0.051 0.000 1.860 116 C HN 0.814 nan 8.230 nan 0.000 0.589 117 G N 1.114 109.923 108.800 0.015 0.000 2.160 117 G HA2 -0.222 3.738 3.960 0.001 0.000 0.244 117 G HA3 -0.222 3.738 3.960 0.001 0.000 0.244 117 G C -0.096 174.813 174.900 0.015 0.000 1.022 117 G CA -0.123 44.983 45.100 0.011 0.000 0.741 117 G HN 0.534 nan 8.290 nan 0.000 0.508 118 L N 1.072 122.301 121.223 0.010 0.000 2.399 118 L HA 0.495 4.836 4.340 0.001 0.000 0.266 118 L C -1.095 175.759 176.870 -0.027 0.000 1.114 118 L CA -2.151 52.699 54.840 0.016 0.000 0.804 118 L CB 0.738 42.822 42.059 0.041 0.000 1.146 118 L HN 0.008 nan 8.230 nan 0.000 0.451 119 P HA 0.097 nan 4.420 nan 0.000 0.275 119 P C -0.666 176.569 177.300 -0.108 0.000 1.228 119 P CA -0.369 62.700 63.100 -0.050 0.000 0.786 119 P CB 0.659 32.342 31.700 -0.028 0.000 0.927 120 T N 0.128 114.600 114.554 -0.137 0.000 2.910 120 T HA 0.638 4.988 4.350 0.001 0.000 0.293 120 T C 0.420 175.021 174.700 -0.164 0.000 1.015 120 T CA -0.614 61.352 62.100 -0.222 0.000 1.094 120 T CB 0.449 69.204 68.868 -0.188 0.000 0.968 120 T HN 0.606 nan 8.240 nan 0.000 0.521 121 M N -0.080 119.393 119.600 -0.212 0.000 2.721 121 M HA 0.565 5.045 4.480 0.001 0.000 0.271 121 M C -0.349 175.953 176.300 0.003 0.000 1.259 121 M CA -1.148 54.123 55.300 -0.050 0.000 0.835 121 M CB 1.691 34.329 32.600 0.062 0.000 1.689 121 M HN 0.695 nan 8.290 nan 0.000 0.470 122 T N -1.201 113.409 114.554 0.094 0.000 2.788 122 T HA 0.294 4.644 4.350 0.001 0.000 0.287 122 T C 0.794 175.678 174.700 0.306 0.000 1.007 122 T CA -0.271 61.926 62.100 0.162 0.000 1.005 122 T CB 1.592 70.517 68.868 0.095 0.000 1.012 122 T HN 0.634 nan 8.240 nan 0.000 0.530 123 V N 1.761 121.841 119.914 0.277 0.000 2.453 123 V HA -0.058 4.062 4.120 0.001 0.000 0.247 123 V C 2.502 178.645 176.094 0.082 0.000 1.048 123 V CA 2.059 64.460 62.300 0.168 0.000 1.049 123 V CB -0.874 30.997 31.823 0.080 0.000 0.672 123 V HN 0.979 nan 8.190 nan 0.000 0.457 124 M N -0.226 119.420 119.600 0.078 0.000 2.073 124 M HA -0.278 4.203 4.480 0.001 0.000 0.258 124 M C 2.101 178.436 176.300 0.059 0.000 1.070 124 M CA 2.660 57.991 55.300 0.052 0.000 1.103 124 M CB -0.296 32.331 32.600 0.046 0.000 1.321 124 M HN 0.445 nan 8.290 nan 0.000 0.405 125 E N -0.157 120.091 120.200 0.080 0.000 2.058 125 E HA -0.227 4.123 4.350 0.001 0.000 0.194 125 E C 1.941 178.592 176.600 0.085 0.000 0.997 125 E CA 1.412 57.857 56.400 0.076 0.000 0.801 125 E CB -0.274 29.475 29.700 0.081 0.000 0.746 125 E HN 0.655 nan 8.360 nan 0.000 0.450 126 A N 1.203 124.100 122.820 0.128 0.000 1.883 126 A HA -0.202 4.118 4.320 0.001 0.000 0.217 126 A C 2.203 179.819 177.584 0.053 0.000 1.186 126 A CA 1.317 53.419 52.037 0.107 0.000 0.624 126 A CB -0.702 18.334 19.000 0.061 0.000 0.822 126 A HN 0.159 nan 8.150 nan 0.000 0.444 127 I N 0.196 120.779 120.570 0.022 0.000 2.208 127 I HA -0.291 3.879 4.170 0.001 0.000 0.245 127 I C 1.996 178.137 176.117 0.039 0.000 1.097 127 I CA 1.400 62.709 61.300 0.015 0.000 1.363 127 I CB -0.465 37.536 38.000 0.001 0.000 1.051 127 I HN 0.326 nan 8.210 nan 0.000 0.413 128 N N 0.700 119.428 118.700 0.046 0.000 2.300 128 N HA -0.099 4.641 4.740 0.001 0.000 0.179 128 N C 1.545 177.102 175.510 0.079 0.000 1.016 128 N CA 0.836 53.916 53.050 0.051 0.000 0.876 128 N CB -0.485 38.028 38.487 0.043 0.000 0.979 128 N HN 0.367 nan 8.380 nan 0.000 0.432 129 N N 0.972 119.726 118.700 0.091 0.000 2.084 129 N HA -0.044 4.696 4.740 0.001 0.000 0.190 129 N C 1.601 177.269 175.510 0.263 0.000 1.030 129 N CA 0.832 53.975 53.050 0.155 0.000 0.849 129 N CB -0.155 38.344 38.487 0.021 0.000 1.012 129 N HN 0.181 nan 8.380 nan 0.000 0.423 130 M N 1.088 120.788 119.600 0.168 0.000 2.229 130 M HA -0.042 4.438 4.480 0.001 0.000 0.264 130 M C 1.582 177.909 176.300 0.045 0.000 1.063 130 M CA 1.064 56.429 55.300 0.108 0.000 1.114 130 M CB -0.769 31.883 32.600 0.088 0.000 1.387 130 M HN 0.074 nan 8.290 nan 0.000 0.420 131 K N -0.026 120.404 120.400 0.050 0.000 2.360 131 K HA -0.104 4.216 4.320 0.001 0.000 0.201 131 K C 1.326 177.938 176.600 0.020 0.000 1.046 131 K CA 0.752 57.055 56.287 0.026 0.000 0.945 131 K CB -0.117 32.400 32.500 0.028 0.000 0.750 131 K HN 0.291 nan 8.250 nan 0.000 0.464 132 N N 0.086 118.815 118.700 0.048 0.000 2.373 132 N HA 0.074 4.814 4.740 0.001 0.000 0.181 132 N C 0.455 175.936 175.510 -0.048 0.000 1.082 132 N CA 0.265 53.337 53.050 0.036 0.000 0.885 132 N CB 0.330 38.883 38.487 0.111 0.000 0.977 132 N HN 0.082 nan 8.380 nan 0.000 0.462 133 L N 0.000 121.153 121.223 -0.117 0.000 2.949 133 L HA 0.000 4.340 4.340 0.001 0.000 0.249 133 L CA 0.000 54.689 54.840 -0.252 0.000 0.813 133 L CB 0.000 41.819 42.059 -0.400 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502