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 2hgq_1_L DATA FIRST_RESID 2 DATA SEQUENCE KKVVAVVKLQ LPAGKATPAP PVGPALGQHG ANIMEFVKAF NAATANMGDA DATA SEQUENCE IVPVEITIYA DRSFTFVTKT PPASYLIRKA AGLEKGAHKP GREKVGRITW DATA SEQUENCE EQVLEIAKQK MPDLNTTDLE AAARMIAGSA RSMGVEVV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.606 176.600 0.011 0.000 0.988 2 K CA 0.000 56.292 56.287 0.008 0.000 0.838 2 K CB 0.000 32.504 32.500 0.006 0.000 1.064 3 K N 1.357 121.766 120.400 0.015 0.000 2.589 3 K HA 0.130 4.450 4.320 -0.000 0.000 0.298 3 K C -0.796 175.821 176.600 0.028 0.000 1.136 3 K CA -0.437 55.863 56.287 0.020 0.000 1.020 3 K CB 1.084 33.593 32.500 0.015 0.000 1.345 3 K HN 0.137 nan 8.250 nan 0.000 0.478 4 V N 3.209 123.146 119.914 0.038 0.000 2.485 4 V HA 0.148 4.268 4.120 -0.000 0.000 0.287 4 V C 0.191 176.317 176.094 0.054 0.000 1.022 4 V CA -0.526 61.803 62.300 0.049 0.000 1.067 4 V CB 0.960 32.821 31.823 0.063 0.000 0.967 4 V HN 0.392 nan 8.190 nan 0.000 0.479 5 V N 4.838 124.782 119.914 0.050 0.000 2.239 5 V HA 0.749 4.869 4.120 -0.000 0.000 0.267 5 V C 0.391 176.522 176.094 0.062 0.000 1.056 5 V CA 0.031 62.361 62.300 0.051 0.000 0.830 5 V CB 0.635 32.487 31.823 0.049 0.000 1.090 5 V HN 1.080 nan 8.190 nan 0.000 0.459 6 A N 4.073 126.912 122.820 0.033 0.000 2.442 6 A HA 0.722 5.042 4.320 -0.000 0.000 0.284 6 A C -0.270 177.214 177.584 -0.166 0.000 1.058 6 A CA -0.568 51.475 52.037 0.010 0.000 0.738 6 A CB 1.629 20.665 19.000 0.059 0.000 1.242 6 A HN 1.430 nan 8.150 nan 0.000 0.421 7 V N 0.963 120.706 119.914 -0.285 0.000 2.960 7 V HA 0.186 4.306 4.120 -0.000 0.000 0.282 7 V C 0.156 175.885 176.094 -0.608 0.000 1.420 7 V CA 0.310 62.221 62.300 -0.648 0.000 1.448 7 V CB -0.210 30.801 31.823 -1.352 0.000 0.886 7 V HN 0.869 nan 8.190 nan 0.000 0.522 8 V N 6.028 125.561 119.914 -0.636 0.000 2.347 8 V HA 0.359 4.479 4.120 -0.000 0.000 0.280 8 V C 0.564 176.488 176.094 -0.283 0.000 1.021 8 V CA -0.683 61.286 62.300 -0.551 0.000 0.847 8 V CB 1.126 32.666 31.823 -0.472 0.000 0.990 8 V HN 0.990 nan 8.190 nan 0.000 0.444 9 K N 6.654 126.980 120.400 -0.123 0.000 2.312 9 K HA 0.585 4.905 4.320 -0.000 0.000 0.287 9 K C -0.590 176.010 176.600 0.000 0.000 1.062 9 K CA -0.181 56.075 56.287 -0.052 0.000 0.934 9 K CB 0.776 33.270 32.500 -0.010 0.000 1.027 9 K HN 0.653 nan 8.250 nan 0.000 0.478 10 L N -0.096 121.132 121.223 0.010 0.000 2.370 10 L HA 0.539 4.879 4.340 -0.000 0.000 0.266 10 L C -1.002 175.842 176.870 -0.044 0.000 1.002 10 L CA -1.201 53.652 54.840 0.022 0.000 0.818 10 L CB 1.847 43.968 42.059 0.103 0.000 1.325 10 L HN 0.462 nan 8.230 nan 0.000 0.418 11 Q N 3.395 123.146 119.800 -0.081 0.000 2.310 11 Q HA 0.805 5.145 4.340 -0.000 0.000 0.270 11 Q C -1.412 174.499 176.000 -0.149 0.000 1.025 11 Q CA -0.551 55.161 55.803 -0.152 0.000 0.772 11 Q CB 2.817 31.439 28.738 -0.194 0.000 1.253 11 Q HN 0.627 nan 8.270 nan 0.000 0.450 12 L N 1.020 122.126 121.223 -0.194 0.000 2.510 12 L HA 0.628 4.968 4.340 -0.000 0.000 0.252 12 L C -2.413 174.364 176.870 -0.155 0.000 1.091 12 L CA -2.420 52.324 54.840 -0.160 0.000 0.888 12 L CB 1.553 43.511 42.059 -0.169 0.000 1.507 12 L HN 0.408 nan 8.230 nan 0.000 0.407 13 P HA 0.100 nan 4.420 nan 0.000 0.249 13 P C -0.336 176.919 177.300 -0.075 0.000 1.737 13 P CA 0.020 63.081 63.100 -0.065 0.000 1.128 13 P CB 0.261 31.945 31.700 -0.026 0.000 1.942 14 A N 2.257 125.015 122.820 -0.102 0.000 2.561 14 A HA 0.388 4.708 4.320 -0.000 0.000 0.251 14 A C 1.529 179.090 177.584 -0.038 0.000 1.062 14 A CA 0.993 52.976 52.037 -0.090 0.000 0.761 14 A CB -0.918 18.024 19.000 -0.096 0.000 0.986 14 A HN 0.673 nan 8.150 nan 0.000 0.510 15 G N 2.335 111.125 108.800 -0.017 0.000 2.797 15 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.195 15 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.195 15 G C 0.586 175.496 174.900 0.017 0.000 1.026 15 G CA 0.354 45.456 45.100 0.004 0.000 0.759 15 G HN 0.760 nan 8.290 nan 0.000 0.475 16 K N 0.227 120.635 120.400 0.013 0.000 2.894 16 K HA 0.874 5.194 4.320 -0.000 0.000 0.325 16 K C 0.453 177.089 176.600 0.060 0.000 0.984 16 K CA 0.575 56.880 56.287 0.030 0.000 1.266 16 K CB 0.397 32.910 32.500 0.022 0.000 1.423 16 K HN 1.361 nan 8.250 nan 0.000 0.614 17 A N 0.070 122.938 122.820 0.081 0.000 1.757 17 A HA 0.352 4.672 4.320 -0.000 0.000 0.239 17 A C -0.873 176.793 177.584 0.136 0.000 1.739 17 A CA -0.103 52.020 52.037 0.144 0.000 1.801 17 A CB -1.159 17.928 19.000 0.145 0.000 0.739 17 A HN 0.837 nan 8.150 nan 0.000 0.864 18 T N -1.255 113.384 114.554 0.141 0.000 4.768 18 T HA 0.025 4.375 4.350 -0.000 0.000 0.194 18 T C -2.799 171.951 174.700 0.084 0.000 0.942 18 T CA 0.023 62.193 62.100 0.117 0.000 1.324 18 T CB -1.895 67.020 68.868 0.080 0.000 1.094 18 T HN 0.851 nan 8.240 nan 0.000 0.483 19 P HA 0.434 nan 4.420 nan 0.000 0.263 19 P C 1.617 178.949 177.300 0.053 0.000 1.247 19 P CA 0.599 63.730 63.100 0.052 0.000 0.876 19 P CB 0.648 32.369 31.700 0.034 0.000 0.928 20 A N 8.227 131.073 122.820 0.043 0.000 1.900 20 A HA -0.236 4.084 4.320 -0.000 0.000 0.250 20 A C -0.249 177.359 177.584 0.039 0.000 2.132 20 A CA 2.620 54.679 52.037 0.037 0.000 0.861 20 A CB -2.628 16.389 19.000 0.028 0.000 0.830 20 A HN 0.441 nan 8.150 nan 0.000 0.499 21 P HA -0.031 nan 4.420 nan 0.000 0.217 21 P C -1.376 175.951 177.300 0.045 0.000 1.154 21 P CA 2.038 65.159 63.100 0.035 0.000 0.841 21 P CB -0.922 30.794 31.700 0.027 0.000 0.788 22 P HA 0.005 nan 4.420 nan 0.000 0.233 22 P C 1.383 178.737 177.300 0.091 0.000 1.167 22 P CA 0.898 64.030 63.100 0.053 0.000 0.770 22 P CB 0.069 31.784 31.700 0.026 0.000 0.837 23 V N -1.774 118.204 119.914 0.106 0.000 3.426 23 V HA 0.216 4.336 4.120 -0.000 0.000 0.271 23 V C 2.216 178.376 176.094 0.110 0.000 1.530 23 V CA 0.946 63.336 62.300 0.150 0.000 1.021 23 V CB 0.339 32.299 31.823 0.229 0.000 0.824 23 V HN 0.087 nan 8.190 nan 0.000 0.432 24 G N 1.435 110.282 108.800 0.078 0.000 2.624 24 G HA2 0.008 3.968 3.960 -0.000 0.000 0.216 24 G HA3 0.008 3.968 3.960 -0.000 0.000 0.216 24 G C -0.651 174.277 174.900 0.048 0.000 1.274 24 G CA 0.985 46.116 45.100 0.053 0.000 0.856 24 G HN 0.421 nan 8.290 nan 0.000 0.555 25 P HA 0.049 nan 4.420 nan 0.000 0.214 25 P C 2.279 179.617 177.300 0.062 0.000 1.162 25 P CA 2.042 65.167 63.100 0.041 0.000 0.874 25 P CB -0.173 31.546 31.700 0.032 0.000 0.784 26 A N 0.043 122.906 122.820 0.072 0.000 1.859 26 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 26 A C 2.263 179.931 177.584 0.140 0.000 1.242 26 A CA 2.139 54.239 52.037 0.105 0.000 0.661 26 A CB -1.774 17.284 19.000 0.097 0.000 0.842 26 A HN 0.055 nan 8.150 nan 0.000 0.455 27 L N -1.137 120.159 121.223 0.122 0.000 1.955 27 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 27 L C 2.981 179.906 176.870 0.092 0.000 1.072 27 L CA 1.522 56.433 54.840 0.119 0.000 0.755 27 L CB -1.396 40.766 42.059 0.171 0.000 0.888 27 L HN 0.599 nan 8.230 nan 0.000 0.432 28 G N -1.085 107.754 108.800 0.065 0.000 2.624 28 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.221 28 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.221 28 G C 1.559 176.479 174.900 0.034 0.000 1.169 28 G CA 0.880 45.995 45.100 0.026 0.000 0.771 28 G HN 0.360 nan 8.290 nan 0.000 0.598 29 Q N -1.225 118.611 119.800 0.059 0.000 2.297 29 Q HA -0.017 4.323 4.340 -0.000 0.000 0.203 29 Q C 2.298 178.368 176.000 0.117 0.000 0.931 29 Q CA 0.799 56.641 55.803 0.065 0.000 0.885 29 Q CB -0.081 28.688 28.738 0.051 0.000 0.991 29 Q HN 0.686 nan 8.270 nan 0.000 0.498 30 H N -0.238 118.840 119.070 0.014 0.000 2.428 30 H HA 0.035 4.591 4.556 -0.000 0.000 0.296 30 H C 0.255 175.588 175.328 0.008 0.000 1.062 30 H CA 1.662 57.714 56.048 0.008 0.000 1.350 30 H CB 0.179 29.943 29.762 0.003 0.000 1.403 30 H HN 0.287 nan 8.280 nan 0.000 0.533 31 G N -1.306 107.468 108.800 -0.044 0.000 2.927 31 G HA2 0.484 4.444 3.960 -0.000 0.000 0.234 31 G HA3 0.484 4.444 3.960 -0.000 0.000 0.234 31 G C -0.550 174.324 174.900 -0.043 0.000 3.444 31 G CA -0.103 44.935 45.100 -0.103 0.000 0.715 31 G HN 0.740 nan 8.290 nan 0.000 0.422 32 A N 0.231 123.104 122.820 0.088 0.000 2.428 32 A HA 0.827 5.147 4.320 -0.000 0.000 0.304 32 A C -1.766 175.869 177.584 0.085 0.000 1.085 32 A CA -0.777 51.463 52.037 0.339 0.000 0.605 32 A CB 0.782 19.988 19.000 0.343 0.000 1.393 32 A HN 0.532 nan 8.150 nan 0.000 0.541 33 N N 0.389 119.078 118.700 -0.019 0.000 2.519 33 N HA 0.474 5.214 4.740 -0.000 0.000 0.286 33 N C 1.098 176.555 175.510 -0.088 0.000 1.079 33 N CA -0.387 52.513 53.050 -0.250 0.000 0.878 33 N CB 1.284 39.394 38.487 -0.629 0.000 1.375 33 N HN 0.635 nan 8.380 nan 0.000 0.514 34 I N 1.159 121.722 120.570 -0.012 0.000 2.917 34 I HA -0.389 3.781 4.170 -0.000 0.000 0.186 34 I C 2.298 178.440 176.117 0.042 0.000 0.886 34 I CA 1.509 62.835 61.300 0.043 0.000 1.216 34 I CB -0.205 37.806 38.000 0.020 0.000 0.936 34 I HN 0.505 nan 8.210 nan 0.000 0.355 35 M N 0.081 119.677 119.600 -0.007 0.000 2.319 35 M HA -0.134 4.346 4.480 -0.000 0.000 0.265 35 M C 2.144 178.418 176.300 -0.043 0.000 1.068 35 M CA 1.570 56.871 55.300 0.003 0.000 1.118 35 M CB -0.915 31.680 32.600 -0.008 0.000 1.395 35 M HN 0.337 nan 8.290 nan 0.000 0.435 36 E N -0.537 119.558 120.200 -0.176 0.000 2.046 36 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 36 E C 1.899 178.440 176.600 -0.097 0.000 0.982 36 E CA 1.157 57.380 56.400 -0.296 0.000 0.800 36 E CB -0.151 29.167 29.700 -0.636 0.000 0.756 36 E HN 0.545 nan 8.360 nan 0.000 0.449 37 F N -0.032 119.819 119.950 -0.166 0.000 2.186 37 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 37 F C 2.427 177.867 175.800 -0.600 0.000 1.090 37 F CA 0.056 57.860 58.000 -0.326 0.000 1.307 37 F CB 0.088 38.832 39.000 -0.427 0.000 1.019 37 F HN -0.031 nan 8.300 nan 0.000 0.489 38 V N 0.575 120.481 119.914 -0.013 0.000 2.324 38 V HA -0.365 3.755 4.120 -0.000 0.000 0.250 38 V C 2.177 178.447 176.094 0.293 0.000 1.060 38 V CA 2.022 64.503 62.300 0.301 0.000 1.042 38 V CB -0.395 31.571 31.823 0.238 0.000 0.650 38 V HN 0.283 nan 8.190 nan 0.000 0.450 39 K N -0.775 119.737 120.400 0.187 0.000 2.076 39 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 39 K C 2.285 179.021 176.600 0.227 0.000 1.051 39 K CA 1.130 57.533 56.287 0.193 0.000 0.949 39 K CB -0.358 32.230 32.500 0.146 0.000 0.726 39 K HN 0.475 nan 8.250 nan 0.000 0.443 40 A N 1.345 124.338 122.820 0.288 0.000 1.917 40 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 40 A C 1.936 179.625 177.584 0.176 0.000 1.182 40 A CA 1.314 53.439 52.037 0.148 0.000 0.633 40 A CB -0.938 18.064 19.000 0.003 0.000 0.819 40 A HN 0.245 nan 8.150 nan 0.000 0.448 41 F N 0.203 120.235 119.950 0.136 0.000 2.015 41 F HA -0.351 4.176 4.527 -0.000 0.000 0.297 41 F C 2.600 178.435 175.800 0.058 0.000 1.141 41 F CA 1.204 59.252 58.000 0.080 0.000 1.192 41 F CB -0.444 38.610 39.000 0.091 0.000 0.957 41 F HN 0.287 nan 8.300 nan 0.000 0.491 42 N N 0.709 119.582 118.700 0.288 0.000 2.103 42 N HA -0.327 4.413 4.740 -0.000 0.000 0.200 42 N C 1.782 177.364 175.510 0.119 0.000 1.016 42 N CA 1.846 54.992 53.050 0.160 0.000 0.890 42 N CB -1.095 37.472 38.487 0.134 0.000 1.075 42 N HN 0.347 nan 8.380 nan 0.000 0.506 43 A N 0.768 123.656 122.820 0.114 0.000 1.896 43 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 43 A C 2.369 179.991 177.584 0.064 0.000 1.206 43 A CA 3.088 55.168 52.037 0.072 0.000 0.647 43 A CB -1.000 18.029 19.000 0.049 0.000 0.828 43 A HN 0.496 nan 8.150 nan 0.000 0.455 44 A N -1.321 121.552 122.820 0.089 0.000 1.864 44 A HA 0.099 4.419 4.320 -0.000 0.000 0.213 44 A C 2.400 180.011 177.584 0.045 0.000 1.266 44 A CA 2.248 54.325 52.037 0.066 0.000 0.612 44 A CB -1.444 17.605 19.000 0.081 0.000 0.940 44 A HN 0.953 nan 8.150 nan 0.000 0.463 45 T N -1.365 113.215 114.554 0.043 0.000 2.918 45 T HA -0.051 4.299 4.350 -0.000 0.000 0.271 45 T C 1.695 176.395 174.700 0.000 0.000 1.104 45 T CA 1.675 63.765 62.100 -0.016 0.000 1.114 45 T CB -0.664 68.143 68.868 -0.100 0.000 0.855 45 T HN 0.710 nan 8.240 nan 0.000 0.518 46 A N 1.882 124.719 122.820 0.028 0.000 2.084 46 A HA -0.126 4.194 4.320 -0.000 0.000 0.221 46 A C 2.231 179.824 177.584 0.014 0.000 1.161 46 A CA 1.636 53.689 52.037 0.025 0.000 0.653 46 A CB -0.622 18.401 19.000 0.038 0.000 0.802 46 A HN 0.601 nan 8.150 nan 0.000 0.457 47 N N -1.112 117.593 118.700 0.009 0.000 2.200 47 N HA 0.252 4.992 4.740 -0.000 0.000 0.224 47 N C -0.638 174.871 175.510 -0.002 0.000 1.179 47 N CA 0.061 53.114 53.050 0.005 0.000 0.877 47 N CB 0.265 38.756 38.487 0.007 0.000 1.072 47 N HN 0.446 nan 8.380 nan 0.000 0.519 48 M N -0.124 119.471 119.600 -0.008 0.000 2.197 48 M HA 0.321 4.801 4.480 -0.000 0.000 0.226 48 M C -0.586 175.697 176.300 -0.029 0.000 0.970 48 M CA -0.502 54.788 55.300 -0.017 0.000 1.036 48 M CB 2.121 34.708 32.600 -0.022 0.000 2.437 48 M HN -0.038 nan 8.290 nan 0.000 0.432 49 G N 1.208 109.995 108.800 -0.022 0.000 3.982 49 G HA2 0.460 4.420 3.960 -0.000 0.000 0.274 49 G HA3 0.460 4.420 3.960 -0.000 0.000 0.274 49 G C -0.908 173.983 174.900 -0.015 0.000 1.847 49 G CA -0.275 44.809 45.100 -0.027 0.000 0.608 49 G HN 0.631 nan 8.290 nan 0.000 0.407 50 D N 0.447 120.841 120.400 -0.010 0.000 4.610 50 D HA 0.199 4.839 4.640 -0.000 0.000 0.202 50 D C 0.631 176.936 176.300 0.008 0.000 1.379 50 D CA 0.586 54.586 54.000 0.001 0.000 0.941 50 D CB 0.226 41.028 40.800 0.002 0.000 1.336 50 D HN 0.754 nan 8.370 nan 0.000 0.931 51 A N 0.358 123.185 122.820 0.012 0.000 2.418 51 A HA 0.344 4.664 4.320 -0.000 0.000 0.204 51 A C 0.420 178.025 177.584 0.035 0.000 1.744 51 A CA -0.010 52.044 52.037 0.027 0.000 1.159 51 A CB 0.082 19.092 19.000 0.017 0.000 1.020 51 A HN 0.208 nan 8.150 nan 0.000 0.451 52 I N -1.123 119.451 120.570 0.008 0.000 8.454 52 I HA -0.184 3.986 4.170 -0.000 0.000 0.127 52 I C -0.863 175.206 176.117 -0.079 0.000 1.857 52 I CA -0.110 61.171 61.300 -0.032 0.000 2.037 52 I CB -0.502 37.488 38.000 -0.017 0.000 3.834 52 I HN 0.031 nan 8.210 nan 0.000 0.169 53 V N 7.207 127.047 119.914 -0.124 0.000 2.487 53 V HA 0.619 4.739 4.120 -0.000 0.000 0.298 53 V C -2.136 173.840 176.094 -0.197 0.000 1.028 53 V CA -1.058 61.153 62.300 -0.148 0.000 0.860 53 V CB 2.325 34.055 31.823 -0.155 0.000 0.991 53 V HN 0.539 nan 8.190 nan 0.000 0.427 54 P HA 0.622 nan 4.420 nan 0.000 0.306 54 P C -1.473 175.767 177.300 -0.101 0.000 1.385 54 P CA -0.626 62.387 63.100 -0.145 0.000 0.915 54 P CB 2.395 34.024 31.700 -0.119 0.000 1.013 55 V N 2.515 122.381 119.914 -0.080 0.000 2.888 55 V HA 0.374 4.494 4.120 -0.000 0.000 0.309 55 V C -0.077 176.078 176.094 0.102 0.000 1.114 55 V CA -0.648 61.682 62.300 0.050 0.000 0.940 55 V CB 2.663 34.606 31.823 0.199 0.000 1.021 55 V HN 0.508 nan 8.190 nan 0.000 0.426 56 E N 4.245 124.512 120.200 0.112 0.000 2.175 56 E HA 0.666 5.016 4.350 -0.000 0.000 0.278 56 E C -1.276 175.289 176.600 -0.058 0.000 0.969 56 E CA -0.408 56.010 56.400 0.029 0.000 0.796 56 E CB 1.971 31.774 29.700 0.172 0.000 1.104 56 E HN 0.738 nan 8.360 nan 0.000 0.395 57 I N -0.049 120.287 120.570 -0.390 0.000 2.865 57 I HA 0.735 4.905 4.170 -0.000 0.000 0.302 57 I C -0.479 175.095 176.117 -0.906 0.000 1.140 57 I CA -0.544 60.309 61.300 -0.743 0.000 1.021 57 I CB 2.565 39.916 38.000 -1.081 0.000 1.233 57 I HN 0.477 nan 8.210 nan 0.000 0.427 58 T N 3.176 117.192 114.554 -0.896 0.000 2.632 58 T HA 0.401 4.751 4.350 -0.000 0.000 0.290 58 T C -1.874 173.016 174.700 0.317 0.000 1.899 58 T CA -0.613 61.393 62.100 -0.157 0.000 0.946 58 T CB 0.998 69.720 68.868 -0.244 0.000 2.024 58 T HN 0.603 nan 8.240 nan 0.000 0.471 59 I N 2.986 123.822 120.570 0.444 0.000 2.291 59 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 59 I C -0.736 175.598 176.117 0.361 0.000 1.050 59 I CA -0.380 61.157 61.300 0.395 0.000 1.245 59 I CB 0.501 38.653 38.000 0.254 0.000 1.405 59 I HN 0.538 nan 8.210 nan 0.000 0.478 60 Y N 4.640 125.058 120.300 0.197 0.000 2.876 60 Y HA 0.695 5.245 4.550 -0.000 0.000 0.317 60 Y C 0.493 176.473 175.900 0.133 0.000 1.369 60 Y CA -0.706 57.512 58.100 0.196 0.000 1.101 60 Y CB 1.319 40.017 38.460 0.396 0.000 1.346 60 Y HN 0.541 nan 8.280 nan 0.000 0.505 61 A N 1.361 124.191 122.820 0.016 0.000 2.645 61 A HA 0.103 4.423 4.320 -0.000 0.000 0.233 61 A C 0.283 177.914 177.584 0.079 0.000 1.100 61 A CA 1.433 53.466 52.037 -0.007 0.000 0.793 61 A CB -0.871 18.130 19.000 0.001 0.000 1.028 61 A HN 0.991 nan 8.150 nan 0.000 0.516 62 D N -1.697 118.719 120.400 0.027 0.000 2.495 62 D HA -0.218 4.422 4.640 -0.000 0.000 0.175 62 D C 0.237 176.556 176.300 0.033 0.000 1.040 62 D CA 1.678 55.692 54.000 0.023 0.000 1.049 62 D CB -0.963 39.851 40.800 0.023 0.000 1.105 62 D HN 0.946 nan 8.370 nan 0.000 0.457 63 R N -0.767 119.763 120.500 0.051 0.000 3.055 63 R HA -0.022 4.318 4.340 -0.000 0.000 0.265 63 R C -0.926 175.429 176.300 0.093 0.000 0.947 63 R CA 0.955 57.092 56.100 0.063 0.000 0.652 63 R CB -2.266 28.056 30.300 0.037 0.000 1.367 63 R HN 0.545 nan 8.270 nan 0.000 0.441 64 S N -0.225 115.559 115.700 0.140 0.000 2.656 64 S HA 0.784 5.254 4.470 -0.000 0.000 0.273 64 S C -0.724 174.051 174.600 0.291 0.000 1.168 64 S CA -1.133 57.159 58.200 0.154 0.000 0.817 64 S CB 1.507 64.728 63.200 0.035 0.000 1.146 64 S HN 0.589 nan 8.310 nan 0.000 0.475 65 F N 0.620 120.696 119.950 0.210 0.000 2.325 65 F HA 0.842 5.369 4.527 -0.000 0.000 0.369 65 F C 0.315 176.299 175.800 0.307 0.000 1.095 65 F CA 0.027 58.295 58.000 0.446 0.000 1.082 65 F CB 0.645 39.867 39.000 0.370 0.000 1.289 65 F HN 1.049 nan 8.300 nan 0.000 0.462 66 T N 0.918 115.484 114.554 0.020 0.000 3.296 66 T HA 0.084 4.434 4.350 -0.000 0.000 0.092 66 T C -0.114 174.502 174.700 -0.141 0.000 0.568 66 T CA 0.305 62.233 62.100 -0.287 0.000 0.586 66 T CB -0.537 68.243 68.868 -0.146 0.000 1.080 66 T HN 0.958 nan 8.240 nan 0.000 0.193 67 F N 0.395 120.227 119.950 -0.197 0.000 1.919 67 F HA 0.205 4.732 4.527 -0.000 0.000 0.255 67 F C -1.797 173.933 175.800 -0.118 0.000 1.305 67 F CA 1.171 59.066 58.000 -0.174 0.000 1.106 67 F CB -0.547 38.283 39.000 -0.283 0.000 2.197 67 F HN 1.144 nan 8.300 nan 0.000 0.099 68 V N 0.222 120.174 119.914 0.063 0.000 2.882 68 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 68 V C -0.547 175.570 176.094 0.038 0.000 1.273 68 V CA -0.143 62.133 62.300 -0.040 0.000 0.949 68 V CB 0.798 32.510 31.823 -0.184 0.000 1.071 68 V HN 1.032 nan 8.190 nan 0.000 0.432 69 T N 0.541 115.106 114.554 0.020 0.000 2.771 69 T HA 0.687 5.037 4.350 -0.000 0.000 0.291 69 T C -0.371 174.323 174.700 -0.009 0.000 0.954 69 T CA -0.493 61.618 62.100 0.018 0.000 1.045 69 T CB 0.991 69.869 68.868 0.016 0.000 0.917 69 T HN 0.869 nan 8.240 nan 0.000 0.484 70 K N 3.446 123.838 120.400 -0.014 0.000 2.752 70 K HA 0.328 4.648 4.320 -0.000 0.000 0.199 70 K C -0.383 176.202 176.600 -0.025 0.000 1.069 70 K CA -0.666 55.609 56.287 -0.020 0.000 1.033 70 K CB 1.123 33.614 32.500 -0.015 0.000 1.229 70 K HN 1.109 nan 8.250 nan 0.000 0.572 71 T N 0.211 114.749 114.554 -0.027 0.000 0.542 71 T HA -0.134 4.216 4.350 -0.000 0.000 0.774 71 T C -2.167 172.513 174.700 -0.034 0.000 0.992 71 T CA -0.825 61.260 62.100 -0.025 0.000 4.076 71 T CB -0.869 67.990 68.868 -0.015 0.000 2.302 71 T HN 0.397 nan 8.240 nan 0.000 0.398 72 P HA 0.269 nan 4.420 nan 0.000 0.264 72 P C -2.223 175.070 177.300 -0.011 0.000 1.236 72 P CA -1.143 61.932 63.100 -0.042 0.000 0.811 72 P CB -0.429 31.258 31.700 -0.022 0.000 0.840 73 P HA -0.266 nan 4.420 nan 0.000 0.270 73 P C 1.248 178.588 177.300 0.068 0.000 1.149 73 P CA 1.007 64.117 63.100 0.016 0.000 0.752 73 P CB 0.267 31.966 31.700 -0.002 0.000 0.751 74 A N 3.972 126.822 122.820 0.049 0.000 1.970 74 A HA -0.340 3.980 4.320 -0.000 0.000 0.227 74 A C 2.350 179.968 177.584 0.056 0.000 1.568 74 A CA 3.025 55.086 52.037 0.041 0.000 0.813 74 A CB -1.875 17.140 19.000 0.025 0.000 0.833 74 A HN 0.582 nan 8.150 nan 0.000 0.492 75 S N -1.668 114.070 115.700 0.065 0.000 2.365 75 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 75 S C 1.846 176.472 174.600 0.044 0.000 1.039 75 S CA 1.882 60.102 58.200 0.035 0.000 1.033 75 S CB -0.669 62.537 63.200 0.009 0.000 0.887 75 S HN 0.560 nan 8.310 nan 0.000 0.447 76 Y N 1.024 121.316 120.300 -0.014 0.000 2.128 76 Y HA -0.079 4.471 4.550 -0.000 0.000 0.284 76 Y C 2.412 178.303 175.900 -0.015 0.000 1.154 76 Y CA 1.030 59.121 58.100 -0.014 0.000 1.149 76 Y CB -0.285 38.166 38.460 -0.014 0.000 0.976 76 Y HN 0.181 nan 8.280 nan 0.000 0.505 77 L N -0.182 121.129 121.223 0.148 0.000 2.156 77 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 77 L C 2.062 178.955 176.870 0.038 0.000 1.095 77 L CA 1.449 56.333 54.840 0.074 0.000 0.770 77 L CB -0.950 41.137 42.059 0.046 0.000 0.914 77 L HN 0.325 nan 8.230 nan 0.000 0.439 78 I N 0.016 120.602 120.570 0.027 0.000 2.068 78 I HA -0.431 3.739 4.170 -0.000 0.000 0.238 78 I C 2.732 178.845 176.117 -0.008 0.000 1.046 78 I CA 1.672 62.973 61.300 0.002 0.000 1.306 78 I CB -0.259 37.734 38.000 -0.011 0.000 1.023 78 I HN 0.270 nan 8.210 nan 0.000 0.399 79 R N 0.372 120.859 120.500 -0.021 0.000 2.073 79 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 79 R C 2.309 178.600 176.300 -0.015 0.000 1.134 79 R CA 1.246 57.325 56.100 -0.035 0.000 0.952 79 R CB -0.394 29.862 30.300 -0.073 0.000 0.850 79 R HN 0.135 nan 8.270 nan 0.000 0.433 80 K N 0.807 121.212 120.400 0.007 0.000 2.077 80 K HA -0.201 4.119 4.320 -0.000 0.000 0.213 80 K C 1.978 178.585 176.600 0.011 0.000 1.051 80 K CA 2.038 58.337 56.287 0.021 0.000 0.929 80 K CB -0.690 31.840 32.500 0.049 0.000 0.715 80 K HN 0.269 nan 8.250 nan 0.000 0.451 81 A N 0.396 123.222 122.820 0.010 0.000 1.872 81 A HA 0.020 4.340 4.320 -0.000 0.000 0.214 81 A C 2.295 179.880 177.584 0.001 0.000 1.187 81 A CA 1.895 53.935 52.037 0.006 0.000 0.614 81 A CB -1.076 17.928 19.000 0.007 0.000 0.826 81 A HN 0.290 nan 8.150 nan 0.000 0.442 82 A N -1.548 121.269 122.820 -0.004 0.000 1.862 82 A HA 0.200 4.520 4.320 -0.000 0.000 0.217 82 A C 2.039 179.616 177.584 -0.012 0.000 1.251 82 A CA 3.109 55.140 52.037 -0.010 0.000 0.673 82 A CB -1.162 17.827 19.000 -0.019 0.000 0.843 82 A HN 1.557 nan 8.150 nan 0.000 0.458 83 G N -2.813 105.976 108.800 -0.018 0.000 3.768 83 G HA2 0.267 4.227 3.960 -0.000 0.000 0.109 83 G HA3 0.267 4.227 3.960 -0.000 0.000 0.109 83 G C 0.205 175.089 174.900 -0.027 0.000 1.126 83 G CA -0.073 45.015 45.100 -0.020 0.000 1.143 83 G HN 0.437 nan 8.290 nan 0.000 0.407 84 L N 1.548 122.748 121.223 -0.039 0.000 2.453 84 L HA 0.174 4.514 4.340 -0.000 0.000 0.274 84 L C 1.586 178.427 176.870 -0.049 0.000 1.270 84 L CA 0.334 55.145 54.840 -0.050 0.000 0.822 84 L CB 0.171 42.188 42.059 -0.070 0.000 1.091 84 L HN 0.516 nan 8.230 nan 0.000 0.546 85 E N 0.369 120.537 120.200 -0.053 0.000 3.400 85 E HA 0.114 4.464 4.350 -0.000 0.000 0.525 85 E C 0.053 176.621 176.600 -0.054 0.000 0.243 85 E CA -0.555 55.821 56.400 -0.040 0.000 3.036 85 E CB 0.108 29.791 29.700 -0.027 0.000 2.308 85 E HN 0.393 nan 8.360 nan 0.000 0.376 86 K N 0.764 121.142 120.400 -0.037 0.000 2.339 86 K HA 0.043 4.363 4.320 -0.000 0.000 0.260 86 K C 0.487 177.045 176.600 -0.070 0.000 0.989 86 K CA 0.068 56.331 56.287 -0.040 0.000 0.888 86 K CB -0.160 32.351 32.500 0.018 0.000 0.983 86 K HN 0.439 nan 8.250 nan 0.000 0.515 87 G N 0.063 108.805 108.800 -0.096 0.000 2.469 87 G HA2 0.009 3.969 3.960 -0.000 0.000 0.229 87 G HA3 0.009 3.969 3.960 -0.000 0.000 0.229 87 G C 0.364 175.243 174.900 -0.035 0.000 1.222 87 G CA 0.238 45.282 45.100 -0.093 0.000 0.861 87 G HN 0.674 nan 8.290 nan 0.000 0.538 88 A N 2.240 125.025 122.820 -0.058 0.000 2.626 88 A HA 0.278 4.598 4.320 -0.000 0.000 0.238 88 A C 1.273 178.866 177.584 0.016 0.000 1.641 88 A CA 1.100 53.095 52.037 -0.071 0.000 1.449 88 A CB -1.233 17.727 19.000 -0.067 0.000 0.888 88 A HN 1.145 nan 8.150 nan 0.000 0.628 89 H N -1.058 117.986 119.070 -0.042 0.000 5.313 89 H HA -0.237 4.319 4.556 -0.000 0.000 0.082 89 H C 0.146 175.456 175.328 -0.030 0.000 0.544 89 H CA 2.062 58.091 56.048 -0.032 0.000 1.119 89 H CB -0.489 29.259 29.762 -0.024 0.000 0.611 89 H HN 0.619 nan 8.280 nan 0.000 0.638 90 K N 0.016 120.473 120.400 0.095 0.000 2.580 90 K HA 0.251 4.571 4.320 -0.000 0.000 0.258 90 K C -3.054 173.554 176.600 0.013 0.000 0.936 90 K CA -1.186 55.123 56.287 0.037 0.000 0.852 90 K CB 3.545 36.065 32.500 0.034 0.000 1.329 90 K HN -0.041 nan 8.250 nan 0.000 0.430 91 P HA 0.295 nan 4.420 nan 0.000 0.298 91 P C 0.308 177.601 177.300 -0.010 0.000 1.334 91 P CA 0.123 63.216 63.100 -0.011 0.000 0.942 91 P CB 2.085 33.773 31.700 -0.019 0.000 1.162 92 G N 3.034 111.827 108.800 -0.013 0.000 2.900 92 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.223 92 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.223 92 G C 1.008 175.904 174.900 -0.008 0.000 1.293 92 G CA 0.141 45.234 45.100 -0.012 0.000 0.792 92 G HN 0.682 nan 8.290 nan 0.000 0.527 93 R N 1.699 122.196 120.500 -0.005 0.000 2.568 93 R HA 0.353 4.693 4.340 -0.000 0.000 0.288 93 R C 1.319 177.618 176.300 -0.000 0.000 1.077 93 R CA 1.071 57.169 56.100 -0.003 0.000 1.102 93 R CB -0.115 30.184 30.300 -0.002 0.000 1.278 93 R HN 0.689 nan 8.270 nan 0.000 0.560 94 E N 0.175 120.374 120.200 -0.002 0.000 2.684 94 E HA 0.069 4.419 4.350 -0.000 0.000 0.204 94 E C -0.685 175.911 176.600 -0.006 0.000 0.900 94 E CA -0.178 56.221 56.400 -0.001 0.000 1.481 94 E CB 0.565 30.266 29.700 0.002 0.000 1.468 94 E HN 0.066 nan 8.360 nan 0.000 0.778 95 K N 1.024 121.418 120.400 -0.009 0.000 4.814 95 K HA -0.146 4.174 4.320 -0.000 0.000 0.295 95 K C 0.453 177.046 176.600 -0.012 0.000 0.828 95 K CA 0.611 56.891 56.287 -0.012 0.000 0.895 95 K CB -1.216 31.278 32.500 -0.009 0.000 1.810 95 K HN 0.305 nan 8.250 nan 0.000 0.418 96 V N -2.582 117.322 119.914 -0.017 0.000 3.264 96 V HA 0.218 4.338 4.120 -0.000 0.000 0.262 96 V C 0.716 176.795 176.094 -0.025 0.000 1.616 96 V CA 0.655 62.943 62.300 -0.020 0.000 1.033 96 V CB 1.085 32.894 31.823 -0.023 0.000 0.865 96 V HN 0.382 nan 8.190 nan 0.000 0.420 97 G N 1.558 110.341 108.800 -0.028 0.000 2.329 97 G HA2 0.709 4.669 3.960 -0.000 0.000 0.309 97 G HA3 0.709 4.669 3.960 -0.000 0.000 0.309 97 G C -0.522 174.362 174.900 -0.027 0.000 1.110 97 G CA -0.614 44.467 45.100 -0.032 0.000 0.923 97 G HN 0.380 nan 8.290 nan 0.000 0.430 98 R N 2.745 123.232 120.500 -0.022 0.000 2.514 98 R HA 0.369 4.709 4.340 -0.000 0.000 0.296 98 R C -0.513 175.779 176.300 -0.014 0.000 1.012 98 R CA -0.657 55.432 56.100 -0.018 0.000 0.897 98 R CB 2.172 32.465 30.300 -0.012 0.000 1.184 98 R HN 0.428 nan 8.270 nan 0.000 0.440 99 I N 1.116 121.674 120.570 -0.019 0.000 3.062 99 I HA 0.350 4.520 4.170 -0.000 0.000 0.318 99 I C 0.643 176.761 176.117 0.001 0.000 1.026 99 I CA -0.606 60.687 61.300 -0.012 0.000 1.096 99 I CB 2.066 40.053 38.000 -0.023 0.000 1.348 99 I HN 0.582 nan 8.210 nan 0.000 0.543 100 T N -1.742 112.826 114.554 0.023 0.000 2.823 100 T HA 0.200 4.550 4.350 -0.000 0.000 0.279 100 T C 0.535 175.308 174.700 0.121 0.000 0.998 100 T CA -0.646 61.498 62.100 0.073 0.000 0.994 100 T CB 1.130 70.047 68.868 0.081 0.000 0.960 100 T HN 0.681 nan 8.240 nan 0.000 0.448 101 W N 2.160 123.459 121.300 -0.003 0.000 2.288 101 W HA -0.301 4.359 4.660 -0.000 0.000 0.346 101 W C 2.299 178.817 176.519 -0.002 0.000 1.402 101 W CA 2.399 59.743 57.345 -0.002 0.000 1.311 101 W CB -0.073 29.386 29.460 -0.002 0.000 1.100 101 W HN 0.919 nan 8.180 nan 0.000 0.468 102 E N -0.938 119.489 120.200 0.379 0.000 2.077 102 E HA -0.325 4.025 4.350 -0.000 0.000 0.193 102 E C 2.044 178.728 176.600 0.141 0.000 0.989 102 E CA 1.399 57.934 56.400 0.225 0.000 0.800 102 E CB -0.604 29.169 29.700 0.123 0.000 0.746 102 E HN 0.478 nan 8.360 nan 0.000 0.452 103 Q N 0.974 120.840 119.800 0.109 0.000 2.112 103 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 103 Q C 2.204 178.235 176.000 0.052 0.000 0.987 103 Q CA 1.712 57.553 55.803 0.063 0.000 0.858 103 Q CB 0.045 28.811 28.738 0.046 0.000 0.905 103 Q HN 0.148 nan 8.270 nan 0.000 0.420 104 V N 1.201 121.145 119.914 0.051 0.000 2.244 104 V HA -0.294 3.826 4.120 -0.000 0.000 0.244 104 V C 2.441 178.557 176.094 0.037 0.000 1.042 104 V CA 1.787 64.095 62.300 0.012 0.000 1.006 104 V CB -0.690 31.096 31.823 -0.062 0.000 0.641 104 V HN 0.433 nan 8.190 nan 0.000 0.446 105 L N 0.583 121.864 121.223 0.097 0.000 2.043 105 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 105 L C 2.691 179.605 176.870 0.074 0.000 1.075 105 L CA 2.459 57.366 54.840 0.112 0.000 0.752 105 L CB -1.182 41.001 42.059 0.207 0.000 0.891 105 L HN 0.582 nan 8.230 nan 0.000 0.432 106 E N 1.175 121.417 120.200 0.071 0.000 2.015 106 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 106 E C 2.064 178.683 176.600 0.032 0.000 0.991 106 E CA 1.316 57.744 56.400 0.047 0.000 0.802 106 E CB -0.788 28.939 29.700 0.045 0.000 0.759 106 E HN 0.396 nan 8.360 nan 0.000 0.447 107 I N 1.297 121.883 120.570 0.027 0.000 2.335 107 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 107 I C 2.503 178.629 176.117 0.015 0.000 1.129 107 I CA 0.978 62.288 61.300 0.018 0.000 1.402 107 I CB -0.596 37.412 38.000 0.013 0.000 1.069 107 I HN 0.304 nan 8.210 nan 0.000 0.424 108 A N 1.841 124.670 122.820 0.016 0.000 1.837 108 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 108 A C 2.266 179.859 177.584 0.015 0.000 1.210 108 A CA 2.343 54.387 52.037 0.012 0.000 0.632 108 A CB -0.781 18.228 19.000 0.015 0.000 0.843 108 A HN 0.358 nan 8.150 nan 0.000 0.448 109 K N -0.675 119.738 120.400 0.022 0.000 2.049 109 K HA -0.358 3.962 4.320 -0.000 0.000 0.219 109 K C 2.383 178.991 176.600 0.013 0.000 1.056 109 K CA 2.154 58.452 56.287 0.019 0.000 0.946 109 K CB -0.484 32.030 32.500 0.023 0.000 0.723 109 K HN 0.692 nan 8.250 nan 0.000 0.453 110 Q N 1.172 120.980 119.800 0.013 0.000 2.062 110 Q HA -0.237 4.103 4.340 -0.000 0.000 0.209 110 Q C 2.144 178.148 176.000 0.006 0.000 0.996 110 Q CA 2.018 57.827 55.803 0.010 0.000 0.859 110 Q CB -0.014 28.730 28.738 0.010 0.000 0.920 110 Q HN 0.292 nan 8.270 nan 0.000 0.415 111 K N -0.729 119.675 120.400 0.006 0.000 2.418 111 K HA -0.021 4.299 4.320 -0.000 0.000 0.195 111 K C 1.799 178.400 176.600 0.001 0.000 1.035 111 K CA 0.201 56.489 56.287 0.003 0.000 1.003 111 K CB 0.107 32.609 32.500 0.004 0.000 0.793 111 K HN 0.247 nan 8.250 nan 0.000 0.494 112 M N 0.902 120.504 119.600 0.003 0.000 2.320 112 M HA -0.215 4.265 4.480 -0.000 0.000 0.246 112 M C -1.339 174.960 176.300 -0.001 0.000 1.116 112 M CA 1.690 56.992 55.300 0.002 0.000 1.028 112 M CB -1.716 30.887 32.600 0.005 0.000 1.371 112 M HN 0.051 nan 8.290 nan 0.000 0.403 113 P HA -0.159 nan 4.420 nan 0.000 0.201 113 P C 0.349 177.643 177.300 -0.009 0.000 1.046 113 P CA 1.374 64.470 63.100 -0.006 0.000 0.942 113 P CB -0.143 31.552 31.700 -0.008 0.000 0.733 114 D N -0.182 120.211 120.400 -0.011 0.000 2.911 114 D HA 0.012 4.652 4.640 -0.000 0.000 0.233 114 D C -0.453 175.842 176.300 -0.010 0.000 1.134 114 D CA 0.134 54.126 54.000 -0.013 0.000 1.011 114 D CB -1.145 39.645 40.800 -0.016 0.000 1.174 114 D HN -0.163 nan 8.370 nan 0.000 0.440 115 L N 2.362 123.580 121.223 -0.007 0.000 2.316 115 L HA 0.369 4.709 4.340 -0.000 0.000 0.280 115 L C -0.890 175.978 176.870 -0.004 0.000 1.006 115 L CA -0.855 53.983 54.840 -0.004 0.000 0.836 115 L CB 0.417 42.474 42.059 -0.002 0.000 1.221 115 L HN 0.156 nan 8.230 nan 0.000 0.418 116 N N 3.840 122.538 118.700 -0.004 0.000 1.916 116 N HA -0.115 4.625 4.740 -0.000 0.000 0.307 116 N C 0.952 176.461 175.510 -0.002 0.000 1.322 116 N CA 1.042 54.090 53.050 -0.003 0.000 0.808 116 N CB -0.148 38.338 38.487 -0.001 0.000 1.056 116 N HN 0.942 nan 8.380 nan 0.000 0.499 117 T N -0.853 113.699 114.554 -0.002 0.000 14.015 117 T HA -0.342 4.008 4.350 -0.000 0.000 0.419 117 T C 0.205 174.905 174.700 -0.000 0.000 1.441 117 T CA 1.540 63.639 62.100 -0.001 0.000 2.337 117 T CB -2.197 66.671 68.868 0.001 0.000 2.767 117 T HN 2.087 nan 8.240 nan 0.000 0.341 118 T N -0.858 113.697 114.554 0.002 0.000 3.814 118 T HA 0.492 4.842 4.350 -0.000 0.000 0.398 118 T C -1.630 173.074 174.700 0.008 0.000 0.937 118 T CA -0.082 62.021 62.100 0.004 0.000 1.017 118 T CB 0.476 69.346 68.868 0.003 0.000 1.297 118 T HN 1.539 nan 8.240 nan 0.000 0.431 119 D N 1.714 122.120 120.400 0.011 0.000 2.663 119 D HA 0.506 5.146 4.640 -0.000 0.000 0.233 119 D C 1.181 177.495 176.300 0.023 0.000 1.240 119 D CA -0.950 53.060 54.000 0.016 0.000 0.774 119 D CB 1.051 41.861 40.800 0.016 0.000 1.443 119 D HN 0.554 nan 8.370 nan 0.000 0.441 120 L N 1.200 122.443 121.223 0.033 0.000 1.956 120 L HA -0.079 4.261 4.340 -0.000 0.000 0.216 120 L C 1.935 178.838 176.870 0.054 0.000 1.073 120 L CA 1.214 56.083 54.840 0.049 0.000 0.762 120 L CB -0.881 41.216 42.059 0.063 0.000 0.889 120 L HN 0.521 nan 8.230 nan 0.000 0.433 121 E N 0.837 121.073 120.200 0.059 0.000 2.085 121 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 121 E C 2.343 178.950 176.600 0.011 0.000 0.994 121 E CA 1.202 57.633 56.400 0.051 0.000 0.801 121 E CB -0.285 29.449 29.700 0.056 0.000 0.743 121 E HN 0.563 nan 8.360 nan 0.000 0.453 122 A N 1.831 124.658 122.820 0.011 0.000 1.834 122 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 122 A C 2.475 180.053 177.584 -0.010 0.000 1.203 122 A CA 2.120 54.157 52.037 -0.001 0.000 0.621 122 A CB -1.061 17.941 19.000 0.004 0.000 0.841 122 A HN 0.312 nan 8.150 nan 0.000 0.446 123 A N -0.467 122.351 122.820 -0.003 0.000 1.908 123 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 123 A C 2.545 180.116 177.584 -0.022 0.000 1.181 123 A CA 2.525 54.557 52.037 -0.007 0.000 0.627 123 A CB -1.197 17.805 19.000 0.003 0.000 0.818 123 A HN 1.219 nan 8.150 nan 0.000 0.445 124 A N -0.077 122.730 122.820 -0.022 0.000 1.873 124 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 124 A C 2.235 179.749 177.584 -0.118 0.000 1.193 124 A CA 1.891 53.891 52.037 -0.062 0.000 0.629 124 A CB -0.535 18.435 19.000 -0.050 0.000 0.826 124 A HN 0.549 nan 8.150 nan 0.000 0.447 125 R N -0.904 119.529 120.500 -0.112 0.000 2.120 125 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 125 R C 2.300 178.550 176.300 -0.084 0.000 1.123 125 R CA 1.658 57.685 56.100 -0.121 0.000 0.975 125 R CB -0.432 29.814 30.300 -0.091 0.000 0.866 125 R HN 0.622 nan 8.270 nan 0.000 0.446 126 M N 0.097 119.664 119.600 -0.055 0.000 2.080 126 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 126 M C 2.196 178.470 176.300 -0.043 0.000 1.068 126 M CA 1.809 57.086 55.300 -0.038 0.000 1.109 126 M CB -0.510 32.076 32.600 -0.022 0.000 1.342 126 M HN 0.107 nan 8.290 nan 0.000 0.405 127 I N 0.548 121.088 120.570 -0.050 0.000 2.091 127 I HA -0.311 3.859 4.170 -0.000 0.000 0.239 127 I C 2.860 178.935 176.117 -0.070 0.000 1.061 127 I CA 1.532 62.801 61.300 -0.051 0.000 1.317 127 I CB -0.793 37.175 38.000 -0.053 0.000 1.031 127 I HN 0.303 nan 8.210 nan 0.000 0.401 128 A N 1.043 123.799 122.820 -0.108 0.000 1.873 128 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 128 A C 2.409 179.940 177.584 -0.088 0.000 1.193 128 A CA 2.289 54.252 52.037 -0.123 0.000 0.629 128 A CB -1.615 17.270 19.000 -0.192 0.000 0.826 128 A HN 0.509 nan 8.150 nan 0.000 0.447 129 G N -0.208 108.546 108.800 -0.078 0.000 2.552 129 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 129 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 129 G C 2.028 176.904 174.900 -0.039 0.000 1.240 129 G CA 2.275 47.343 45.100 -0.055 0.000 0.796 129 G HN 0.967 nan 8.290 nan 0.000 0.568 130 S N 1.186 116.867 115.700 -0.030 0.000 2.402 130 S HA 0.201 4.671 4.470 -0.000 0.000 0.229 130 S C 2.588 177.173 174.600 -0.025 0.000 1.021 130 S CA 1.439 59.628 58.200 -0.018 0.000 0.974 130 S CB -0.418 62.781 63.200 -0.003 0.000 0.800 130 S HN 0.660 nan 8.310 nan 0.000 0.484 131 A N 2.623 125.422 122.820 -0.034 0.000 1.865 131 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 131 A C 2.369 179.927 177.584 -0.042 0.000 1.191 131 A CA 1.643 53.656 52.037 -0.040 0.000 0.623 131 A CB -0.833 18.140 19.000 -0.045 0.000 0.826 131 A HN 0.528 nan 8.150 nan 0.000 0.444 132 R N -0.682 119.792 120.500 -0.044 0.000 2.112 132 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 132 R C 2.669 178.950 176.300 -0.033 0.000 1.137 132 R CA 1.811 57.887 56.100 -0.039 0.000 0.944 132 R CB -0.563 29.712 30.300 -0.041 0.000 0.857 132 R HN 0.588 nan 8.270 nan 0.000 0.435 133 S N -0.098 115.585 115.700 -0.029 0.000 2.399 133 S HA -0.262 4.208 4.470 -0.000 0.000 0.235 133 S C 1.857 176.440 174.600 -0.028 0.000 1.063 133 S CA 1.704 59.890 58.200 -0.023 0.000 1.070 133 S CB -0.156 63.035 63.200 -0.015 0.000 0.904 133 S HN 0.246 nan 8.310 nan 0.000 0.456 134 M N -0.038 119.538 119.600 -0.040 0.000 2.081 134 M HA 0.143 4.622 4.480 -0.000 0.000 0.261 134 M C 1.808 178.078 176.300 -0.049 0.000 1.075 134 M CA 2.220 57.485 55.300 -0.058 0.000 1.133 134 M CB -0.836 31.713 32.600 -0.084 0.000 1.330 134 M HN 0.586 nan 8.290 nan 0.000 0.414 135 G N -1.537 107.236 108.800 -0.045 0.000 3.732 135 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.220 135 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.220 135 G C -0.377 174.499 174.900 -0.040 0.000 0.903 135 G CA -0.104 44.974 45.100 -0.038 0.000 0.896 135 G HN 0.247 nan 8.290 nan 0.000 0.685 136 V N 3.000 122.887 119.914 -0.045 0.000 2.162 136 V HA 0.334 4.454 4.120 -0.000 0.000 0.255 136 V C 0.370 176.438 176.094 -0.043 0.000 1.304 136 V CA -0.091 62.183 62.300 -0.044 0.000 1.198 136 V CB -0.057 31.738 31.823 -0.046 0.000 1.333 136 V HN 0.377 nan 8.190 nan 0.000 0.493 137 E N 1.543 121.720 120.200 -0.039 0.000 2.280 137 E HA 0.462 4.812 4.350 -0.000 0.000 0.264 137 E C -0.160 176.412 176.600 -0.046 0.000 1.064 137 E CA -0.889 55.486 56.400 -0.041 0.000 0.900 137 E CB 2.002 31.682 29.700 -0.032 0.000 1.123 137 E HN 0.426 nan 8.360 nan 0.000 0.418 138 V N -0.127 119.753 119.914 -0.057 0.000 2.415 138 V HA 0.403 4.523 4.120 -0.000 0.000 0.267 138 V C -0.064 176.008 176.094 -0.038 0.000 1.042 138 V CA -0.052 62.207 62.300 -0.069 0.000 1.000 138 V CB -0.278 31.480 31.823 -0.109 0.000 1.015 138 V HN 0.414 nan 8.190 nan 0.000 0.478 139 V N 0.000 119.903 119.914 -0.019 0.000 2.409 139 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 139 V CA 0.000 62.304 62.300 0.006 0.000 1.235 139 V CB 0.000 31.824 31.823 0.001 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556