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 3vhb_1_A DATA FIRST_RESID 2 DATA SEQUENCE LDQQTINIIK ATVPVLKEHG VTITTTFYKN LFAKHPEVRP LFXXXXXXXX DATA SEQUENCE XQPKALAMTV LAAAQNIENL PAILPAVKKI AVKHCQAGVA AAHYPIVGQE DATA SEQUENCE LLGAIKEVLG DAATDDILDA WGKAYGVIAD VFIQVEADLY AQAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.846 176.870 -0.041 0.000 1.165 2 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 2 L CB 0.000 42.021 42.059 -0.064 0.000 0.961 3 D N 1.061 121.437 120.400 -0.040 0.000 2.341 3 D HA 0.051 4.690 4.640 -0.001 0.000 0.245 3 D C 0.548 176.823 176.300 -0.043 0.000 1.106 3 D CA -0.351 53.628 54.000 -0.035 0.000 0.905 3 D CB 1.723 42.506 40.800 -0.028 0.000 1.202 3 D HN 0.558 nan 8.370 nan 0.000 0.426 4 Q N 1.073 120.852 119.800 -0.035 0.000 2.096 4 Q HA -0.321 4.019 4.340 -0.001 0.000 0.208 4 Q C 2.063 178.038 176.000 -0.041 0.000 0.993 4 Q CA 2.563 58.345 55.803 -0.036 0.000 0.862 4 Q CB -0.316 28.407 28.738 -0.025 0.000 0.915 4 Q HN 0.695 nan 8.270 nan 0.000 0.416 5 Q N -1.013 118.766 119.800 -0.035 0.000 2.096 5 Q HA -0.162 4.178 4.340 -0.001 0.000 0.204 5 Q C 1.847 177.814 176.000 -0.055 0.000 0.982 5 Q CA 2.420 58.203 55.803 -0.034 0.000 0.850 5 Q CB -0.642 28.082 28.738 -0.023 0.000 0.901 5 Q HN 0.430 nan 8.270 nan 0.000 0.422 6 T N 0.775 115.287 114.554 -0.069 0.000 2.643 6 T HA -0.109 4.241 4.350 -0.001 0.000 0.264 6 T C 1.723 176.332 174.700 -0.152 0.000 1.045 6 T CA 1.636 63.670 62.100 -0.110 0.000 1.155 6 T CB -0.332 68.476 68.868 -0.101 0.000 0.863 6 T HN 0.310 nan 8.240 nan 0.000 0.420 7 I N 1.526 122.024 120.570 -0.120 0.000 2.151 7 I HA -0.280 3.890 4.170 -0.001 0.000 0.243 7 I C 2.278 178.334 176.117 -0.102 0.000 1.080 7 I CA 1.626 62.855 61.300 -0.118 0.000 1.339 7 I CB -0.697 37.257 38.000 -0.078 0.000 1.039 7 I HN 0.392 nan 8.210 nan 0.000 0.409 8 N N 0.946 119.604 118.700 -0.071 0.000 2.069 8 N HA -0.205 4.535 4.740 -0.001 0.000 0.191 8 N C 2.084 177.566 175.510 -0.045 0.000 1.031 8 N CA 1.249 54.272 53.050 -0.046 0.000 0.852 8 N CB -0.155 38.316 38.487 -0.027 0.000 1.018 8 N HN 0.349 nan 8.380 nan 0.000 0.423 9 I N 1.706 122.239 120.570 -0.062 0.000 2.286 9 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 9 I C 1.638 177.711 176.117 -0.073 0.000 1.115 9 I CA 1.447 62.722 61.300 -0.041 0.000 1.392 9 I CB -0.569 37.417 38.000 -0.023 0.000 1.065 9 I HN 0.118 nan 8.210 nan 0.000 0.418 10 I N 1.642 122.071 120.570 -0.236 0.000 2.163 10 I HA -0.286 3.883 4.170 -0.001 0.000 0.243 10 I C 2.575 178.640 176.117 -0.088 0.000 1.085 10 I CA 1.489 62.543 61.300 -0.410 0.000 1.347 10 I CB -1.266 36.365 38.000 -0.615 0.000 1.044 10 I HN 0.292 nan 8.210 nan 0.000 0.408 11 K N 0.772 121.141 120.400 -0.052 0.000 2.097 11 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 11 K C 2.217 178.853 176.600 0.061 0.000 1.049 11 K CA 1.460 57.756 56.287 0.015 0.000 0.933 11 K CB -0.171 32.327 32.500 -0.003 0.000 0.717 11 K HN 0.297 nan 8.250 nan 0.000 0.442 12 A N 1.141 123.995 122.820 0.057 0.000 1.933 12 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 12 A C 2.156 179.817 177.584 0.128 0.000 1.175 12 A CA 2.159 54.242 52.037 0.078 0.000 0.628 12 A CB -0.720 18.315 19.000 0.059 0.000 0.814 12 A HN 0.460 nan 8.150 nan 0.000 0.444 13 T N -3.445 111.237 114.554 0.213 0.000 3.037 13 T HA 0.120 4.470 4.350 -0.001 0.000 0.251 13 T C 1.564 176.435 174.700 0.286 0.000 1.079 13 T CA 0.693 62.962 62.100 0.282 0.000 1.067 13 T CB -0.197 68.934 68.868 0.438 0.000 0.948 13 T HN 0.024 nan 8.240 nan 0.000 0.496 14 V N 2.972 123.099 119.914 0.356 0.000 2.317 14 V HA -0.154 3.966 4.120 -0.001 0.000 0.251 14 V C -0.196 175.971 176.094 0.122 0.000 1.065 14 V CA 2.168 64.635 62.300 0.278 0.000 1.049 14 V CB -1.505 30.478 31.823 0.267 0.000 0.651 14 V HN 0.399 nan 8.190 nan 0.000 0.450 15 P HA -0.093 nan 4.420 nan 0.000 0.215 15 P C 1.924 179.242 177.300 0.031 0.000 1.157 15 P CA 1.385 64.518 63.100 0.054 0.000 0.863 15 P CB -0.121 31.609 31.700 0.051 0.000 0.787 16 V N -0.371 119.577 119.914 0.056 0.000 2.287 16 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 16 V C 2.494 178.646 176.094 0.096 0.000 1.053 16 V CA 1.675 64.015 62.300 0.067 0.000 1.027 16 V CB -1.449 30.438 31.823 0.107 0.000 0.646 16 V HN 0.068 nan 8.190 nan 0.000 0.447 17 L N 0.276 121.524 121.223 0.041 0.000 1.970 17 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 17 L C 2.705 179.568 176.870 -0.012 0.000 1.071 17 L CA 2.363 57.176 54.840 -0.045 0.000 0.751 17 L CB -0.763 41.152 42.059 -0.240 0.000 0.889 17 L HN 0.389 nan 8.230 nan 0.000 0.432 18 K N 1.193 121.585 120.400 -0.014 0.000 2.103 18 K HA -0.267 4.052 4.320 -0.001 0.000 0.207 18 K C 1.840 178.422 176.600 -0.030 0.000 1.048 18 K CA 2.040 58.319 56.287 -0.012 0.000 0.930 18 K CB -0.378 32.126 32.500 0.006 0.000 0.716 18 K HN 0.432 nan 8.250 nan 0.000 0.444 19 E N -0.888 119.271 120.200 -0.069 0.000 2.265 19 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 19 E C 0.770 177.221 176.600 -0.248 0.000 0.996 19 E CA 1.051 57.349 56.400 -0.170 0.000 0.832 19 E CB -0.076 29.479 29.700 -0.242 0.000 0.756 19 E HN 0.515 nan 8.360 nan 0.000 0.491 20 H N -1.063 117.984 119.070 -0.037 0.000 2.592 20 H HA 0.210 4.765 4.556 -0.001 0.000 0.279 20 H C 1.513 176.814 175.328 -0.044 0.000 1.089 20 H CA 0.440 56.464 56.048 -0.041 0.000 1.150 20 H CB 0.838 30.565 29.762 -0.058 0.000 1.575 20 H HN 0.310 nan 8.280 nan 0.000 0.547 21 G N 1.135 109.970 108.800 0.058 0.000 2.553 21 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 21 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 21 G C 1.729 176.653 174.900 0.039 0.000 1.195 21 G CA 1.831 46.945 45.100 0.024 0.000 0.779 21 G HN 0.269 nan 8.290 nan 0.000 0.577 22 V N 1.028 120.968 119.914 0.043 0.000 2.250 22 V HA -0.272 3.847 4.120 -0.001 0.000 0.250 22 V C 3.062 179.191 176.094 0.059 0.000 1.060 22 V CA 2.728 65.056 62.300 0.048 0.000 1.030 22 V CB -1.589 30.255 31.823 0.036 0.000 0.643 22 V HN 0.463 nan 8.190 nan 0.000 0.445 23 T N 0.254 114.844 114.554 0.060 0.000 2.674 23 T HA -0.094 4.256 4.350 -0.001 0.000 0.265 23 T C 1.913 176.637 174.700 0.041 0.000 1.039 23 T CA 1.896 64.026 62.100 0.050 0.000 1.150 23 T CB -0.376 68.526 68.868 0.057 0.000 0.864 23 T HN 0.320 nan 8.240 nan 0.000 0.427 24 I N 1.265 121.850 120.570 0.025 0.000 2.113 24 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 24 I C 2.787 178.942 176.117 0.063 0.000 1.064 24 I CA 1.488 62.786 61.300 -0.003 0.000 1.320 24 I CB -0.674 37.293 38.000 -0.056 0.000 1.028 24 I HN 0.291 nan 8.210 nan 0.000 0.406 25 T N -0.307 114.294 114.554 0.080 0.000 2.652 25 T HA -0.194 4.156 4.350 -0.001 0.000 0.267 25 T C 1.860 176.724 174.700 0.274 0.000 1.039 25 T CA 2.131 64.343 62.100 0.185 0.000 1.153 25 T CB -0.406 68.560 68.868 0.162 0.000 0.863 25 T HN 0.381 nan 8.240 nan 0.000 0.428 26 T N 1.592 116.243 114.554 0.162 0.000 2.708 26 T HA -0.106 4.244 4.350 -0.001 0.000 0.266 26 T C 2.300 177.059 174.700 0.100 0.000 1.037 26 T CA 1.648 63.828 62.100 0.133 0.000 1.146 26 T CB -0.652 68.262 68.868 0.077 0.000 0.865 26 T HN 0.381 nan 8.240 nan 0.000 0.435 27 T N 1.758 116.352 114.554 0.066 0.000 2.821 27 T HA -0.026 4.324 4.350 -0.001 0.000 0.267 27 T C 1.542 176.238 174.700 -0.007 0.000 1.046 27 T CA 0.904 63.016 62.100 0.019 0.000 1.139 27 T CB -0.482 68.389 68.868 0.005 0.000 0.871 27 T HN 0.396 nan 8.240 nan 0.000 0.454 28 F N 1.054 120.938 119.950 -0.111 0.000 2.091 28 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 28 F C 1.897 177.494 175.800 -0.338 0.000 1.103 28 F CA 1.255 59.114 58.000 -0.235 0.000 1.228 28 F CB -0.553 38.267 39.000 -0.299 0.000 0.984 28 F HN 0.170 nan 8.300 nan 0.000 0.477 29 Y N 0.475 120.522 120.300 -0.422 0.000 2.293 29 Y HA -0.129 4.420 4.550 -0.001 0.000 0.291 29 Y C 2.611 178.234 175.900 -0.461 0.000 1.137 29 Y CA 1.815 59.547 58.100 -0.613 0.000 1.202 29 Y CB -0.598 37.692 38.460 -0.283 0.000 0.990 29 Y HN 0.067 nan 8.280 nan 0.000 0.537 30 K N 0.151 120.496 120.400 -0.091 0.000 2.057 30 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 30 K C 1.572 178.104 176.600 -0.115 0.000 1.050 30 K CA 1.608 57.875 56.287 -0.033 0.000 0.935 30 K CB -0.058 32.431 32.500 -0.018 0.000 0.715 30 K HN 0.230 nan 8.250 nan 0.000 0.439 31 N N 1.097 119.668 118.700 -0.216 0.000 2.216 31 N HA -0.134 4.606 4.740 -0.001 0.000 0.183 31 N C 1.668 177.015 175.510 -0.272 0.000 1.017 31 N CA 0.664 53.587 53.050 -0.211 0.000 0.861 31 N CB -0.235 38.132 38.487 -0.199 0.000 0.986 31 N HN 0.148 nan 8.380 nan 0.000 0.428 32 L N 0.065 120.941 121.223 -0.577 0.000 1.976 32 L HA -0.038 4.302 4.340 -0.001 0.000 0.209 32 L C 1.710 178.396 176.870 -0.307 0.000 1.071 32 L CA 1.644 56.097 54.840 -0.644 0.000 0.746 32 L CB -0.803 40.428 42.059 -1.379 0.000 0.890 32 L HN -0.085 nan 8.230 nan 0.000 0.432 33 F N 0.379 120.198 119.950 -0.217 0.000 2.134 33 F HA -0.104 4.422 4.527 -0.001 0.000 0.299 33 F C 2.546 178.295 175.800 -0.086 0.000 1.097 33 F CA 0.929 58.854 58.000 -0.125 0.000 1.264 33 F CB -1.742 37.184 39.000 -0.124 0.000 1.001 33 F HN 0.246 nan 8.300 nan 0.000 0.479 34 A N 0.790 123.652 122.820 0.070 0.000 1.841 34 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 34 A C 2.165 179.711 177.584 -0.063 0.000 1.199 34 A CA 1.888 53.923 52.037 -0.003 0.000 0.621 34 A CB -0.736 18.244 19.000 -0.034 0.000 0.835 34 A HN 0.394 nan 8.150 nan 0.000 0.445 35 K N -0.878 119.441 120.400 -0.135 0.000 2.486 35 K HA 0.000 4.320 4.320 -0.001 0.000 0.194 35 K C -0.294 175.921 176.600 -0.641 0.000 1.033 35 K CA 0.682 56.756 56.287 -0.354 0.000 1.004 35 K CB 0.010 32.253 32.500 -0.428 0.000 0.798 35 K HN 0.636 nan 8.250 nan 0.000 0.495 36 H N -0.105 118.956 119.070 -0.015 0.000 2.511 36 H HA 0.148 4.704 4.556 -0.001 0.000 0.228 36 H C -2.206 173.163 175.328 0.069 0.000 1.424 36 H CA -1.709 54.349 56.048 0.016 0.000 1.321 36 H CB 1.009 30.767 29.762 -0.008 0.000 1.720 36 H HN -0.046 nan 8.280 nan 0.000 0.512 37 P HA -0.267 nan 4.420 nan 0.000 0.218 37 P C 1.765 179.137 177.300 0.119 0.000 1.150 37 P CA 1.456 64.613 63.100 0.095 0.000 0.841 37 P CB 0.336 32.059 31.700 0.037 0.000 0.784 38 E N 0.408 120.685 120.200 0.129 0.000 2.265 38 E HA -0.120 4.229 4.350 -0.001 0.000 0.196 38 E C 1.689 178.380 176.600 0.151 0.000 0.996 38 E CA 1.714 58.191 56.400 0.129 0.000 0.832 38 E CB -1.135 28.645 29.700 0.133 0.000 0.756 38 E HN 0.331 nan 8.360 nan 0.000 0.491 39 V N -1.212 118.818 119.914 0.193 0.000 3.354 39 V HA 0.132 4.252 4.120 -0.001 0.000 0.258 39 V C 2.212 178.536 176.094 0.383 0.000 1.159 39 V CA 0.410 62.836 62.300 0.209 0.000 1.125 39 V CB -0.440 31.511 31.823 0.213 0.000 0.774 39 V HN -0.017 nan 8.190 nan 0.000 0.464 40 R N 1.544 122.239 120.500 0.325 0.000 2.117 40 R HA -0.067 4.273 4.340 -0.001 0.000 0.243 40 R C -0.139 176.261 176.300 0.166 0.000 1.143 40 R CA 2.034 58.268 56.100 0.223 0.000 0.968 40 R CB -2.072 28.238 30.300 0.018 0.000 0.863 40 R HN 0.513 nan 8.270 nan 0.000 0.444 41 P HA -0.112 nan 4.420 nan 0.000 0.220 41 P C 1.136 178.471 177.300 0.057 0.000 1.148 41 P CA 1.143 64.283 63.100 0.067 0.000 0.803 41 P CB -0.087 31.643 31.700 0.050 0.000 0.782 42 L N -3.077 118.174 121.223 0.047 0.000 2.201 42 L HA -0.060 4.279 4.340 -0.001 0.000 0.212 42 L C 1.296 178.033 176.870 -0.221 0.000 1.105 42 L CA 0.789 55.546 54.840 -0.138 0.000 0.775 42 L CB -0.778 41.096 42.059 -0.307 0.000 0.913 42 L HN -0.077 nan 8.230 nan 0.000 0.440 54 P HA -0.119 nan 4.420 nan 0.000 0.235 54 P C -0.309 177.060 177.300 0.115 0.000 1.068 54 P CA 0.633 63.804 63.100 0.118 0.000 0.934 54 P CB 0.286 32.181 31.700 0.325 0.000 0.863 55 K N 2.722 123.148 120.400 0.043 0.000 2.209 55 K HA -0.097 4.223 4.320 -0.001 0.000 0.204 55 K C 1.611 178.289 176.600 0.130 0.000 1.048 55 K CA 1.525 57.857 56.287 0.076 0.000 0.940 55 K CB -0.511 32.006 32.500 0.029 0.000 0.729 55 K HN 0.485 nan 8.250 nan 0.000 0.451 56 A N 1.982 124.873 122.820 0.119 0.000 2.302 56 A HA 0.045 4.364 4.320 -0.001 0.000 0.219 56 A C 1.776 179.414 177.584 0.089 0.000 1.243 56 A CA -0.042 52.050 52.037 0.093 0.000 0.856 56 A CB -0.393 18.653 19.000 0.077 0.000 0.893 56 A HN 0.180 nan 8.150 nan 0.000 0.491 57 L N -0.365 120.928 121.223 0.118 0.000 1.989 57 L HA -0.211 4.129 4.340 -0.001 0.000 0.211 57 L C 2.364 179.180 176.870 -0.091 0.000 1.071 57 L CA 2.654 57.506 54.840 0.020 0.000 0.749 57 L CB -1.097 40.950 42.059 -0.021 0.000 0.890 57 L HN 0.407 nan 8.230 nan 0.000 0.431 58 A N 0.319 123.061 122.820 -0.131 0.000 1.897 58 A HA -0.189 4.130 4.320 -0.001 0.000 0.215 58 A C 2.242 179.787 177.584 -0.065 0.000 1.181 58 A CA 1.859 53.793 52.037 -0.171 0.000 0.620 58 A CB -0.359 18.532 19.000 -0.182 0.000 0.821 58 A HN 0.634 nan 8.150 nan 0.000 0.443 59 M N -0.624 118.968 119.600 -0.013 0.000 2.132 59 M HA -0.063 4.417 4.480 -0.001 0.000 0.263 59 M C 1.966 178.297 176.300 0.051 0.000 1.065 59 M CA 2.130 57.443 55.300 0.020 0.000 1.122 59 M CB -2.511 30.107 32.600 0.031 0.000 1.365 59 M HN 0.224 nan 8.290 nan 0.000 0.411 60 T N 2.335 116.926 114.554 0.062 0.000 2.652 60 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 60 T C 2.257 177.035 174.700 0.130 0.000 1.039 60 T CA 1.911 64.073 62.100 0.104 0.000 1.153 60 T CB -0.555 68.387 68.868 0.123 0.000 0.863 60 T HN 0.197 nan 8.240 nan 0.000 0.428 61 V N 1.432 121.410 119.914 0.107 0.000 2.287 61 V HA -0.146 3.973 4.120 -0.001 0.000 0.248 61 V C 2.520 178.731 176.094 0.196 0.000 1.053 61 V CA 1.527 63.924 62.300 0.161 0.000 1.027 61 V CB -0.690 31.217 31.823 0.141 0.000 0.646 61 V HN 0.438 nan 8.190 nan 0.000 0.447 62 L N -0.090 121.212 121.223 0.132 0.000 2.046 62 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 62 L C 2.719 179.689 176.870 0.168 0.000 1.077 62 L CA 1.665 56.606 54.840 0.168 0.000 0.747 62 L CB -0.783 41.316 42.059 0.067 0.000 0.896 62 L HN 0.384 nan 8.230 nan 0.000 0.432 63 A N -0.194 122.698 122.820 0.120 0.000 1.933 63 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 63 A C 2.468 180.114 177.584 0.104 0.000 1.175 63 A CA 1.725 53.822 52.037 0.099 0.000 0.628 63 A CB -0.566 18.483 19.000 0.082 0.000 0.814 63 A HN 0.430 nan 8.150 nan 0.000 0.444 64 A N -0.330 122.568 122.820 0.131 0.000 1.929 64 A HA 0.299 4.618 4.320 -0.001 0.000 0.216 64 A C 2.451 180.096 177.584 0.101 0.000 1.176 64 A CA 1.590 53.695 52.037 0.114 0.000 0.628 64 A CB -0.882 18.212 19.000 0.158 0.000 0.816 64 A HN 1.001 nan 8.150 nan 0.000 0.444 65 A N -0.428 122.483 122.820 0.151 0.000 1.940 65 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 65 A C 2.169 179.788 177.584 0.059 0.000 1.176 65 A CA 1.819 53.927 52.037 0.118 0.000 0.631 65 A CB -0.559 18.619 19.000 0.297 0.000 0.814 65 A HN 0.679 nan 8.150 nan 0.000 0.446 66 Q N -0.352 119.504 119.800 0.094 0.000 2.224 66 Q HA -0.132 4.207 4.340 -0.001 0.000 0.203 66 Q C 0.256 176.275 176.000 0.032 0.000 0.970 66 Q CA 1.550 57.393 55.803 0.066 0.000 0.865 66 Q CB -0.090 28.695 28.738 0.079 0.000 0.922 66 Q HN 0.712 nan 8.270 nan 0.000 0.445 67 N N 0.237 118.954 118.700 0.028 0.000 2.380 67 N HA 0.091 4.831 4.740 -0.001 0.000 0.255 67 N C 0.349 175.858 175.510 -0.002 0.000 1.158 67 N CA -0.126 52.930 53.050 0.011 0.000 0.878 67 N CB 0.555 39.049 38.487 0.012 0.000 1.138 67 N HN 0.181 nan 8.380 nan 0.000 0.509 68 I N 0.545 121.108 120.570 -0.011 0.000 2.916 68 I HA -0.106 4.063 4.170 -0.001 0.000 0.267 68 I C 1.202 177.299 176.117 -0.034 0.000 1.263 68 I CA 1.413 62.696 61.300 -0.029 0.000 1.471 68 I CB 0.098 38.060 38.000 -0.062 0.000 1.089 68 I HN 0.189 nan 8.210 nan 0.000 0.468 69 E N -0.438 119.746 120.200 -0.027 0.000 2.476 69 E HA 0.136 4.485 4.350 -0.001 0.000 0.199 69 E C 0.513 177.100 176.600 -0.022 0.000 1.021 69 E CA 0.010 56.395 56.400 -0.026 0.000 0.907 69 E CB 0.150 29.836 29.700 -0.024 0.000 0.974 69 E HN 0.379 nan 8.360 nan 0.000 0.489 70 N N 0.690 119.378 118.700 -0.020 0.000 2.664 70 N HA 0.107 4.847 4.740 -0.001 0.000 0.287 70 N C 0.519 176.015 175.510 -0.024 0.000 1.869 70 N CA 0.049 53.086 53.050 -0.021 0.000 0.832 70 N CB 0.490 38.967 38.487 -0.017 0.000 1.293 70 N HN 0.044 nan 8.380 nan 0.000 0.498 71 L N 0.279 121.484 121.223 -0.029 0.000 2.189 71 L HA -0.084 4.255 4.340 -0.001 0.000 0.214 71 L C -0.836 176.004 176.870 -0.050 0.000 1.097 71 L CA 1.265 56.083 54.840 -0.037 0.000 0.764 71 L CB -1.198 40.837 42.059 -0.040 0.000 0.900 71 L HN 0.247 nan 8.230 nan 0.000 0.436 72 P HA -0.211 nan 4.420 nan 0.000 0.217 72 P C 1.567 178.838 177.300 -0.049 0.000 1.148 72 P CA 1.737 64.806 63.100 -0.052 0.000 0.828 72 P CB -0.008 31.668 31.700 -0.041 0.000 0.783 73 A N 0.140 122.939 122.820 -0.036 0.000 1.986 73 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 73 A C 2.010 179.574 177.584 -0.034 0.000 1.171 73 A CA 1.819 53.838 52.037 -0.029 0.000 0.640 73 A CB -1.615 17.375 19.000 -0.018 0.000 0.811 73 A HN 0.418 nan 8.150 nan 0.000 0.451 74 I N -3.642 116.901 120.570 -0.045 0.000 3.578 74 I HA 0.120 4.290 4.170 -0.001 0.000 0.295 74 I C 1.604 177.664 176.117 -0.096 0.000 1.280 74 I CA 0.288 61.556 61.300 -0.053 0.000 1.347 74 I CB -0.156 37.822 38.000 -0.035 0.000 1.051 74 I HN 0.144 nan 8.210 nan 0.000 0.460 75 L N 1.543 122.703 121.223 -0.106 0.000 2.089 75 L HA -0.122 4.218 4.340 -0.001 0.000 0.213 75 L C -0.194 176.610 176.870 -0.109 0.000 1.079 75 L CA 1.861 56.624 54.840 -0.129 0.000 0.758 75 L CB -1.839 40.158 42.059 -0.103 0.000 0.891 75 L HN 0.312 nan 8.230 nan 0.000 0.433 76 P HA -0.148 nan 4.420 nan 0.000 0.217 76 P C 1.307 178.573 177.300 -0.057 0.000 1.150 76 P CA 1.703 64.769 63.100 -0.057 0.000 0.832 76 P CB 0.036 31.714 31.700 -0.037 0.000 0.787 77 A N -0.751 122.036 122.820 -0.055 0.000 1.898 77 A HA -0.066 4.254 4.320 -0.001 0.000 0.214 77 A C 2.334 179.882 177.584 -0.060 0.000 1.183 77 A CA 1.142 53.160 52.037 -0.032 0.000 0.622 77 A CB -1.552 17.447 19.000 -0.003 0.000 0.824 77 A HN -0.019 nan 8.150 nan 0.000 0.444 78 V N 0.595 120.410 119.914 -0.165 0.000 2.324 78 V HA -0.314 3.806 4.120 -0.001 0.000 0.250 78 V C 2.401 178.344 176.094 -0.252 0.000 1.060 78 V CA 2.505 64.558 62.300 -0.410 0.000 1.042 78 V CB -0.639 30.791 31.823 -0.656 0.000 0.650 78 V HN 0.579 nan 8.190 nan 0.000 0.450 79 K N -0.436 119.865 120.400 -0.165 0.000 2.288 79 K HA -0.160 4.160 4.320 -0.001 0.000 0.201 79 K C 2.135 178.697 176.600 -0.064 0.000 1.048 79 K CA 0.856 57.080 56.287 -0.106 0.000 0.956 79 K CB -0.091 32.357 32.500 -0.087 0.000 0.746 79 K HN 0.189 nan 8.250 nan 0.000 0.461 80 K N 1.570 121.941 120.400 -0.048 0.000 2.116 80 K HA 0.060 4.379 4.320 -0.001 0.000 0.203 80 K C 1.635 178.216 176.600 -0.032 0.000 1.052 80 K CA 0.888 57.157 56.287 -0.030 0.000 0.952 80 K CB -0.028 32.462 32.500 -0.017 0.000 0.729 80 K HN 0.024 nan 8.250 nan 0.000 0.446 81 I N 0.482 121.034 120.570 -0.031 0.000 2.179 81 I HA -0.246 3.923 4.170 -0.001 0.000 0.242 81 I C 2.233 178.263 176.117 -0.145 0.000 1.088 81 I CA 1.203 62.454 61.300 -0.082 0.000 1.357 81 I CB -0.540 37.477 38.000 0.029 0.000 1.051 81 I HN 0.148 nan 8.210 nan 0.000 0.409 82 A N 0.823 123.626 122.820 -0.029 0.000 1.927 82 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 82 A C 2.427 180.010 177.584 -0.002 0.000 1.185 82 A CA 2.367 54.427 52.037 0.039 0.000 0.639 82 A CB -1.168 17.841 19.000 0.015 0.000 0.820 82 A HN 0.294 nan 8.150 nan 0.000 0.451 83 V N -0.439 119.457 119.914 -0.031 0.000 2.343 83 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 83 V C 2.429 178.519 176.094 -0.006 0.000 1.051 83 V CA 2.436 64.717 62.300 -0.032 0.000 1.036 83 V CB -0.720 31.088 31.823 -0.025 0.000 0.654 83 V HN 0.553 nan 8.190 nan 0.000 0.451 84 K N -0.782 119.617 120.400 -0.003 0.000 2.026 84 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 84 K C 2.163 178.826 176.600 0.105 0.000 1.048 84 K CA 1.669 57.971 56.287 0.025 0.000 0.929 84 K CB -0.338 32.160 32.500 -0.004 0.000 0.713 84 K HN 0.616 nan 8.250 nan 0.000 0.439 85 H N -0.740 118.344 119.070 0.025 0.000 2.319 85 H HA -0.175 4.381 4.556 -0.001 0.000 0.299 85 H C 2.240 177.585 175.328 0.029 0.000 1.092 85 H CA 1.186 57.254 56.048 0.034 0.000 1.302 85 H CB -0.035 29.793 29.762 0.110 0.000 1.373 85 H HN 0.263 nan 8.280 nan 0.000 0.497 86 C N 0.418 119.756 119.300 0.064 0.000 2.440 86 C HA -0.107 4.352 4.460 -0.001 0.000 0.278 86 C C 2.635 177.676 174.990 0.084 0.000 1.295 86 C CA 0.699 59.639 59.018 -0.130 0.000 1.738 86 C CB -0.632 26.834 27.740 -0.456 0.000 1.987 86 C HN 0.610 nan 8.230 nan 0.000 0.492 87 Q N 0.134 119.970 119.800 0.061 0.000 2.224 87 Q HA -0.079 4.261 4.340 -0.001 0.000 0.203 87 Q C 2.100 178.147 176.000 0.078 0.000 0.970 87 Q CA 1.505 57.350 55.803 0.070 0.000 0.865 87 Q CB -0.139 28.624 28.738 0.043 0.000 0.922 87 Q HN 0.737 nan 8.270 nan 0.000 0.445 88 A N -0.666 122.199 122.820 0.075 0.000 2.308 88 A HA 0.350 4.670 4.320 -0.001 0.000 0.217 88 A C 1.212 178.829 177.584 0.054 0.000 1.216 88 A CA 0.618 52.671 52.037 0.026 0.000 0.864 88 A CB 0.084 19.053 19.000 -0.053 0.000 0.902 88 A HN 0.387 nan 8.150 nan 0.000 0.499 89 G N -0.676 108.223 108.800 0.165 0.000 2.160 89 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.244 89 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.244 89 G C 0.118 175.171 174.900 0.256 0.000 1.022 89 G CA 0.070 45.296 45.100 0.211 0.000 0.741 89 G HN 0.761 nan 8.290 nan 0.000 0.508 90 V N 0.290 120.354 119.914 0.250 0.000 2.655 90 V HA 0.540 4.660 4.120 -0.001 0.000 0.300 90 V C 0.890 177.254 176.094 0.450 0.000 1.044 90 V CA 0.638 63.089 62.300 0.253 0.000 1.095 90 V CB 1.246 33.019 31.823 -0.083 0.000 0.952 90 V HN 1.374 nan 8.190 nan 0.000 0.485 91 A N 3.804 126.915 122.820 0.485 0.000 2.386 91 A HA 0.781 5.101 4.320 -0.001 0.000 0.311 91 A C 1.018 178.745 177.584 0.239 0.000 1.068 91 A CA -0.067 52.082 52.037 0.187 0.000 0.743 91 A CB 1.598 20.501 19.000 -0.161 0.000 1.258 91 A HN 1.225 nan 8.150 nan 0.000 0.429 92 A N 1.262 124.221 122.820 0.231 0.000 2.054 92 A HA 0.019 4.339 4.320 -0.001 0.000 0.223 92 A C 2.105 179.831 177.584 0.236 0.000 1.169 92 A CA 2.753 54.939 52.037 0.248 0.000 0.655 92 A CB -0.696 18.358 19.000 0.089 0.000 0.812 92 A HN 1.886 nan 8.150 nan 0.000 0.462 93 A N -1.510 121.341 122.820 0.052 0.000 2.067 93 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 93 A C 1.729 179.317 177.584 0.006 0.000 1.156 93 A CA 1.288 53.319 52.037 -0.010 0.000 0.683 93 A CB -0.761 18.177 19.000 -0.103 0.000 0.808 93 A HN 0.755 nan 8.150 nan 0.000 0.455 94 H N -2.767 116.343 119.070 0.065 0.000 2.495 94 H HA -0.066 4.490 4.556 -0.001 0.000 0.287 94 H C 1.563 176.833 175.328 -0.096 0.000 1.033 94 H CA 1.287 57.302 56.048 -0.055 0.000 1.307 94 H CB -0.114 29.560 29.762 -0.147 0.000 1.401 94 H HN 0.611 nan 8.280 nan 0.000 0.555 95 Y N 0.509 120.903 120.300 0.157 0.000 2.151 95 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 95 Y C -0.468 175.579 175.900 0.245 0.000 1.166 95 Y CA 1.229 59.439 58.100 0.182 0.000 1.163 95 Y CB -1.407 37.123 38.460 0.118 0.000 0.974 95 Y HN 0.267 nan 8.280 nan 0.000 0.511 96 P HA -0.193 nan 4.420 nan 0.000 0.217 96 P C 1.887 179.199 177.300 0.020 0.000 1.150 96 P CA 1.739 64.937 63.100 0.163 0.000 0.832 96 P CB -0.226 31.543 31.700 0.115 0.000 0.787 97 I N -2.533 117.998 120.570 -0.066 0.000 2.439 97 I HA -0.100 4.069 4.170 -0.001 0.000 0.251 97 I C 1.641 177.608 176.117 -0.250 0.000 1.139 97 I CA 1.577 62.719 61.300 -0.264 0.000 1.438 97 I CB -1.218 36.408 38.000 -0.623 0.000 1.085 97 I HN -0.178 nan 8.210 nan 0.000 0.427 98 V N 2.752 122.577 119.914 -0.149 0.000 2.295 98 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 98 V C 3.043 178.997 176.094 -0.233 0.000 1.049 98 V CA 2.153 64.414 62.300 -0.064 0.000 1.024 98 V CB -1.578 30.235 31.823 -0.017 0.000 0.648 98 V HN 0.608 nan 8.190 nan 0.000 0.447 99 G N -1.274 107.233 108.800 -0.487 0.000 2.440 99 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.218 99 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.218 99 G C 1.534 176.184 174.900 -0.417 0.000 1.154 99 G CA 1.026 45.501 45.100 -1.042 0.000 0.767 99 G HN 0.529 nan 8.290 nan 0.000 0.552 100 Q N -0.138 119.546 119.800 -0.194 0.000 2.096 100 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 100 Q C 2.327 178.286 176.000 -0.068 0.000 0.982 100 Q CA 1.523 57.271 55.803 -0.092 0.000 0.850 100 Q CB -0.101 28.611 28.738 -0.043 0.000 0.901 100 Q HN 0.376 nan 8.270 nan 0.000 0.422 101 E N 0.591 120.757 120.200 -0.057 0.000 2.106 101 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 101 E C 2.022 178.708 176.600 0.142 0.000 0.984 101 E CA 0.507 56.902 56.400 -0.008 0.000 0.806 101 E CB -0.343 29.226 29.700 -0.219 0.000 0.750 101 E HN 0.299 nan 8.360 nan 0.000 0.458 102 L N 0.925 122.200 121.223 0.087 0.000 1.976 102 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 102 L C 2.136 178.920 176.870 -0.143 0.000 1.071 102 L CA 1.503 56.256 54.840 -0.145 0.000 0.746 102 L CB -0.793 40.977 42.059 -0.481 0.000 0.890 102 L HN 0.093 nan 8.230 nan 0.000 0.432 103 L N -0.199 120.937 121.223 -0.145 0.000 2.187 103 L HA -0.160 4.180 4.340 -0.001 0.000 0.213 103 L C 2.411 179.243 176.870 -0.062 0.000 1.100 103 L CA 1.754 56.544 54.840 -0.083 0.000 0.765 103 L CB -1.961 40.080 42.059 -0.030 0.000 0.904 103 L HN 0.545 nan 8.230 nan 0.000 0.437 104 G N -0.881 107.890 108.800 -0.048 0.000 2.394 104 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.215 104 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.215 104 G C 1.781 176.651 174.900 -0.050 0.000 1.165 104 G CA 0.756 45.834 45.100 -0.038 0.000 0.784 104 G HN 0.470 nan 8.290 nan 0.000 0.535 105 A N 0.949 123.744 122.820 -0.040 0.000 1.858 105 A HA 0.016 4.336 4.320 -0.001 0.000 0.216 105 A C 2.388 179.909 177.584 -0.105 0.000 1.190 105 A CA 1.335 53.343 52.037 -0.048 0.000 0.617 105 A CB -0.488 18.515 19.000 0.006 0.000 0.827 105 A HN 0.344 nan 8.150 nan 0.000 0.443 106 I N -0.246 120.236 120.570 -0.146 0.000 2.145 106 I HA -0.359 3.811 4.170 -0.001 0.000 0.244 106 I C 2.607 178.626 176.117 -0.164 0.000 1.075 106 I CA 2.217 63.391 61.300 -0.210 0.000 1.332 106 I CB -0.191 37.643 38.000 -0.276 0.000 1.033 106 I HN 0.491 nan 8.210 nan 0.000 0.410 107 K N 0.948 121.284 120.400 -0.108 0.000 2.057 107 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 107 K C 1.980 178.529 176.600 -0.084 0.000 1.050 107 K CA 1.432 57.674 56.287 -0.075 0.000 0.935 107 K CB -0.097 32.377 32.500 -0.044 0.000 0.715 107 K HN 0.281 nan 8.250 nan 0.000 0.439 108 E N 0.284 120.433 120.200 -0.085 0.000 2.110 108 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 108 E C 2.014 178.545 176.600 -0.116 0.000 0.988 108 E CA 1.630 57.982 56.400 -0.081 0.000 0.804 108 E CB 0.068 29.728 29.700 -0.068 0.000 0.745 108 E HN 0.388 nan 8.360 nan 0.000 0.458 109 V N -0.963 118.848 119.914 -0.171 0.000 2.725 109 V HA -0.052 4.067 4.120 -0.001 0.000 0.247 109 V C 2.036 177.902 176.094 -0.380 0.000 1.058 109 V CA 0.660 62.786 62.300 -0.289 0.000 1.080 109 V CB -0.315 31.301 31.823 -0.345 0.000 0.713 109 V HN 0.140 nan 8.190 nan 0.000 0.465 110 L N 1.262 122.327 121.223 -0.263 0.000 2.012 110 L HA 0.186 4.525 4.340 -0.001 0.000 0.210 110 L C 2.164 178.962 176.870 -0.119 0.000 1.073 110 L CA 2.034 56.765 54.840 -0.182 0.000 0.748 110 L CB -1.162 40.838 42.059 -0.099 0.000 0.891 110 L HN 0.713 nan 8.230 nan 0.000 0.431 111 G N -0.417 108.326 108.800 -0.096 0.000 2.742 111 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.255 111 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.255 111 G C 0.437 175.319 174.900 -0.030 0.000 1.322 111 G CA 0.169 45.235 45.100 -0.057 0.000 0.967 111 G HN 0.247 nan 8.290 nan 0.000 0.556 112 D N 1.396 121.787 120.400 -0.015 0.000 2.149 112 D HA 0.135 4.775 4.640 -0.001 0.000 0.201 112 D C 2.706 179.009 176.300 0.006 0.000 0.972 112 D CA 1.744 55.743 54.000 -0.002 0.000 0.835 112 D CB -0.521 40.281 40.800 0.004 0.000 0.966 112 D HN 0.751 nan 8.370 nan 0.000 0.476 113 A N 1.344 124.169 122.820 0.008 0.000 2.067 113 A HA 0.093 4.412 4.320 -0.001 0.000 0.219 113 A C 1.849 179.446 177.584 0.023 0.000 1.158 113 A CA 0.915 52.965 52.037 0.022 0.000 0.661 113 A CB -0.441 18.578 19.000 0.032 0.000 0.801 113 A HN 0.178 nan 8.150 nan 0.000 0.452 114 A N 1.557 124.378 122.820 0.002 0.000 3.078 114 A HA 0.350 4.669 4.320 -0.001 0.000 0.258 114 A C 1.064 178.662 177.584 0.023 0.000 1.971 114 A CA 0.777 52.816 52.037 0.005 0.000 1.524 114 A CB -1.837 17.149 19.000 -0.023 0.000 0.871 114 A HN 0.694 nan 8.150 nan 0.000 0.609 115 T N -2.411 112.166 114.554 0.039 0.000 2.813 115 T HA 0.148 4.497 4.350 -0.001 0.000 0.297 115 T C 0.808 175.536 174.700 0.046 0.000 1.036 115 T CA 0.273 62.395 62.100 0.037 0.000 1.044 115 T CB 0.611 69.502 68.868 0.037 0.000 0.993 115 T HN 0.359 nan 8.240 nan 0.000 0.535 116 D N 1.046 121.468 120.400 0.036 0.000 2.106 116 D HA -0.105 4.534 4.640 -0.001 0.000 0.191 116 D C 1.607 177.935 176.300 0.047 0.000 0.997 116 D CA 2.002 56.024 54.000 0.037 0.000 0.834 116 D CB -0.415 40.402 40.800 0.027 0.000 0.956 116 D HN 0.819 nan 8.370 nan 0.000 0.448 117 D N -0.692 119.733 120.400 0.043 0.000 2.312 117 D HA -0.009 4.630 4.640 -0.001 0.000 0.211 117 D C 1.884 178.219 176.300 0.058 0.000 0.964 117 D CA 0.252 54.276 54.000 0.040 0.000 0.877 117 D CB 0.110 40.926 40.800 0.027 0.000 0.924 117 D HN 0.307 nan 8.370 nan 0.000 0.515 118 I N 0.171 120.796 120.570 0.091 0.000 2.400 118 I HA -0.126 4.044 4.170 -0.001 0.000 0.248 118 I C 2.000 178.274 176.117 0.260 0.000 1.109 118 I CA 0.591 61.989 61.300 0.163 0.000 1.425 118 I CB -0.020 38.082 38.000 0.170 0.000 1.094 118 I HN 0.053 nan 8.210 nan 0.000 0.425 119 L N 0.353 121.685 121.223 0.182 0.000 2.017 119 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 119 L C 2.256 179.229 176.870 0.172 0.000 1.073 119 L CA 1.338 56.288 54.840 0.183 0.000 0.745 119 L CB -0.834 41.283 42.059 0.096 0.000 0.894 119 L HN 0.258 nan 8.230 nan 0.000 0.432 120 D N 0.622 121.083 120.400 0.103 0.000 2.106 120 D HA -0.224 4.416 4.640 -0.001 0.000 0.191 120 D C 2.193 178.522 176.300 0.049 0.000 0.997 120 D CA 1.779 55.820 54.000 0.068 0.000 0.834 120 D CB -0.113 40.712 40.800 0.041 0.000 0.956 120 D HN 0.346 nan 8.370 nan 0.000 0.448 121 A N 0.103 122.928 122.820 0.009 0.000 1.972 121 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 121 A C 2.116 179.577 177.584 -0.206 0.000 1.169 121 A CA 1.128 53.098 52.037 -0.111 0.000 0.635 121 A CB -1.109 17.786 19.000 -0.175 0.000 0.810 121 A HN 0.296 nan 8.150 nan 0.000 0.446 122 W N -0.246 121.075 121.300 0.036 0.000 2.436 122 W HA 0.099 4.758 4.660 -0.000 0.000 0.284 122 W C 2.467 179.032 176.519 0.077 0.000 1.225 122 W CA 1.007 58.380 57.345 0.048 0.000 1.271 122 W CB -0.309 29.166 29.460 0.025 0.000 1.114 122 W HN 0.375 nan 8.180 nan 0.000 0.559 123 G N 0.568 109.507 108.800 0.230 0.000 2.421 123 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 123 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 123 G C 1.463 176.457 174.900 0.156 0.000 1.171 123 G CA 1.011 46.222 45.100 0.184 0.000 0.775 123 G HN 0.195 nan 8.290 nan 0.000 0.543 124 K N 0.825 121.267 120.400 0.070 0.000 2.057 124 K HA 0.046 4.365 4.320 -0.001 0.000 0.207 124 K C 2.932 179.549 176.600 0.028 0.000 1.049 124 K CA 1.019 57.325 56.287 0.032 0.000 0.931 124 K CB -0.306 32.183 32.500 -0.017 0.000 0.714 124 K HN 0.251 nan 8.250 nan 0.000 0.440 125 A N 1.362 124.173 122.820 -0.014 0.000 1.883 125 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 125 A C 2.155 179.798 177.584 0.099 0.000 1.186 125 A CA 1.555 53.574 52.037 -0.030 0.000 0.624 125 A CB -0.876 17.979 19.000 -0.242 0.000 0.822 125 A HN 0.450 nan 8.150 nan 0.000 0.444 126 Y N 0.836 121.205 120.300 0.115 0.000 2.145 126 Y HA -0.051 4.498 4.550 -0.000 0.000 0.286 126 Y C 2.430 178.397 175.900 0.111 0.000 1.145 126 Y CA 1.421 59.605 58.100 0.141 0.000 1.148 126 Y CB -0.881 37.667 38.460 0.146 0.000 0.981 126 Y HN 0.234 nan 8.280 nan 0.000 0.507 127 G N 0.132 108.990 108.800 0.097 0.000 2.553 127 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.218 127 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.218 127 G C 1.671 176.526 174.900 -0.076 0.000 1.195 127 G CA 2.347 47.455 45.100 0.013 0.000 0.779 127 G HN 0.383 nan 8.290 nan 0.000 0.577 128 V N 1.215 121.104 119.914 -0.042 0.000 2.332 128 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 128 V C 2.798 178.857 176.094 -0.059 0.000 1.055 128 V CA 1.756 64.027 62.300 -0.048 0.000 1.038 128 V CB -0.542 31.259 31.823 -0.036 0.000 0.651 128 V HN 0.418 nan 8.190 nan 0.000 0.450 129 I N 0.696 121.229 120.570 -0.063 0.000 2.179 129 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 129 I C 2.740 178.858 176.117 0.001 0.000 1.088 129 I CA 1.511 62.807 61.300 -0.007 0.000 1.357 129 I CB -0.644 37.378 38.000 0.036 0.000 1.051 129 I HN 0.290 nan 8.210 nan 0.000 0.409 130 A N 0.557 123.221 122.820 -0.261 0.000 1.940 130 A HA -0.255 4.065 4.320 -0.001 0.000 0.219 130 A C 1.889 179.330 177.584 -0.237 0.000 1.176 130 A CA 2.085 53.942 52.037 -0.300 0.000 0.631 130 A CB -0.640 18.074 19.000 -0.477 0.000 0.814 130 A HN 0.377 nan 8.150 nan 0.000 0.446 131 D N -0.322 119.982 120.400 -0.161 0.000 2.265 131 D HA -0.093 4.546 4.640 -0.001 0.000 0.208 131 D C 1.941 178.183 176.300 -0.097 0.000 0.977 131 D CA 1.288 55.212 54.000 -0.126 0.000 0.871 131 D CB -0.221 40.530 40.800 -0.082 0.000 0.925 131 D HN 0.306 nan 8.370 nan 0.000 0.485 132 V N 0.139 120.013 119.914 -0.068 0.000 2.346 132 V HA -0.159 3.961 4.120 -0.001 0.000 0.244 132 V C 2.085 178.097 176.094 -0.135 0.000 1.037 132 V CA 1.073 63.302 62.300 -0.118 0.000 1.029 132 V CB -0.588 31.132 31.823 -0.171 0.000 0.663 132 V HN 0.037 nan 8.190 nan 0.000 0.454 133 F N 0.085 119.958 119.950 -0.129 0.000 2.102 133 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 133 F C 2.210 177.911 175.800 -0.163 0.000 1.105 133 F CA 1.682 59.636 58.000 -0.075 0.000 1.239 133 F CB -0.586 38.444 39.000 0.050 0.000 0.991 133 F HN 0.019 nan 8.300 nan 0.000 0.474 134 I N -0.343 120.117 120.570 -0.185 0.000 2.530 134 I HA -0.286 3.884 4.170 -0.001 0.000 0.257 134 I C 2.308 178.381 176.117 -0.075 0.000 1.179 134 I CA 1.092 62.240 61.300 -0.253 0.000 1.440 134 I CB -0.252 37.520 38.000 -0.380 0.000 1.087 134 I HN 0.198 nan 8.210 nan 0.000 0.440 135 Q N 0.233 119.996 119.800 -0.061 0.000 2.226 135 Q HA -0.025 4.315 4.340 -0.001 0.000 0.199 135 Q C 2.137 178.123 176.000 -0.024 0.000 0.945 135 Q CA 1.251 57.033 55.803 -0.036 0.000 0.861 135 Q CB -0.179 28.529 28.738 -0.051 0.000 0.953 135 Q HN 0.292 nan 8.270 nan 0.000 0.490 136 V N 1.134 121.021 119.914 -0.044 0.000 2.295 136 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 136 V C 1.984 178.060 176.094 -0.030 0.000 1.049 136 V CA 2.280 64.550 62.300 -0.049 0.000 1.024 136 V CB -0.528 31.238 31.823 -0.096 0.000 0.648 136 V HN 0.406 nan 8.190 nan 0.000 0.447 137 E N 0.143 120.343 120.200 -0.000 0.000 2.072 137 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 137 E C 2.349 178.942 176.600 -0.013 0.000 0.985 137 E CA 1.175 57.540 56.400 -0.059 0.000 0.801 137 E CB -0.396 29.334 29.700 0.048 0.000 0.750 137 E HN 0.590 nan 8.360 nan 0.000 0.452 138 A N 2.022 124.918 122.820 0.127 0.000 1.869 138 A HA -0.300 4.019 4.320 -0.001 0.000 0.218 138 A C 1.775 179.432 177.584 0.121 0.000 1.203 138 A CA 2.209 54.356 52.037 0.183 0.000 0.638 138 A CB -0.702 18.356 19.000 0.096 0.000 0.831 138 A HN 0.140 nan 8.150 nan 0.000 0.450 139 D N -0.394 120.034 120.400 0.048 0.000 2.123 139 D HA -0.125 4.515 4.640 -0.001 0.000 0.196 139 D C 1.852 178.161 176.300 0.015 0.000 0.992 139 D CA 0.844 54.859 54.000 0.025 0.000 0.833 139 D CB -0.349 40.450 40.800 -0.001 0.000 0.954 139 D HN 0.226 nan 8.370 nan 0.000 0.455 140 L N 0.151 121.355 121.223 -0.031 0.000 2.017 140 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 140 L C 2.290 179.144 176.870 -0.026 0.000 1.073 140 L CA 1.541 56.336 54.840 -0.075 0.000 0.745 140 L CB -1.314 40.630 42.059 -0.192 0.000 0.894 140 L HN 0.104 nan 8.230 nan 0.000 0.432 141 Y N -0.165 120.158 120.300 0.039 0.000 2.163 141 Y HA -0.157 4.392 4.550 -0.001 0.000 0.288 141 Y C 2.565 178.480 175.900 0.024 0.000 1.136 141 Y CA 1.135 59.257 58.100 0.036 0.000 1.147 141 Y CB -1.130 37.354 38.460 0.040 0.000 0.987 141 Y HN 0.177 nan 8.280 nan 0.000 0.509 142 A N 0.039 122.969 122.820 0.184 0.000 1.927 142 A HA -0.338 3.982 4.320 -0.001 0.000 0.220 142 A C 2.197 179.823 177.584 0.070 0.000 1.185 142 A CA 2.220 54.317 52.037 0.101 0.000 0.639 142 A CB -0.954 18.088 19.000 0.070 0.000 0.820 142 A HN 0.612 nan 8.150 nan 0.000 0.451 143 Q N -0.523 119.310 119.800 0.056 0.000 2.435 143 Q HA 0.216 4.556 4.340 -0.001 0.000 0.207 143 Q C 1.254 177.278 176.000 0.039 0.000 0.956 143 Q CA 0.692 56.516 55.803 0.035 0.000 0.917 143 Q CB -0.282 28.466 28.738 0.017 0.000 0.997 143 Q HN 0.530 nan 8.270 nan 0.000 0.497 144 A N 0.928 123.784 122.820 0.061 0.000 2.478 144 A HA 0.352 4.672 4.320 -0.001 0.000 0.239 144 A C -0.264 177.354 177.584 0.056 0.000 1.480 144 A CA 0.094 52.169 52.037 0.063 0.000 1.308 144 A CB -0.176 18.884 19.000 0.100 0.000 0.899 144 A HN 0.235 nan 8.150 nan 0.000 0.600 145 V N 0.000 119.939 119.914 0.042 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 145 V CA 0.000 62.320 62.300 0.033 0.000 1.235 145 V CB 0.000 31.843 31.823 0.034 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556