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 3dve_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKXXXXEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMT 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.908 176.870 0.063 0.000 1.165 4 L CA 0.000 54.896 54.840 0.093 0.000 0.813 4 L CB 0.000 42.140 42.059 0.135 0.000 0.961 5 T N -2.451 112.132 114.554 0.048 0.000 2.945 5 T HA 0.542 4.900 4.350 0.012 0.000 0.286 5 T C 0.908 175.618 174.700 0.018 0.000 1.025 5 T CA 0.576 62.689 62.100 0.022 0.000 1.039 5 T CB 1.741 70.610 68.868 0.001 0.000 1.068 5 T HN 1.220 nan 8.240 nan 0.000 0.497 6 E N 0.742 120.949 120.200 0.012 0.000 2.065 6 E HA -0.304 4.053 4.350 0.012 0.000 0.201 6 E C 1.822 178.416 176.600 -0.010 0.000 1.016 6 E CA 2.181 58.585 56.400 0.007 0.000 0.818 6 E CB -0.158 29.543 29.700 0.001 0.000 0.749 6 E HN 0.896 nan 8.360 nan 0.000 0.453 7 E N -0.064 120.120 120.200 -0.026 0.000 2.058 7 E HA -0.288 4.069 4.350 0.012 0.000 0.194 7 E C 2.195 178.736 176.600 -0.098 0.000 0.997 7 E CA 1.875 58.246 56.400 -0.047 0.000 0.801 7 E CB -0.121 29.551 29.700 -0.046 0.000 0.746 7 E HN 0.517 nan 8.360 nan 0.000 0.450 8 Q N -0.181 119.533 119.800 -0.143 0.000 2.378 8 Q HA -0.059 4.288 4.340 0.012 0.000 0.205 8 Q C 2.027 177.756 176.000 -0.452 0.000 0.954 8 Q CA 0.735 56.326 55.803 -0.354 0.000 0.901 8 Q CB -0.076 28.460 28.738 -0.337 0.000 0.981 8 Q HN 0.373 nan 8.270 nan 0.000 0.483 9 I N 1.639 122.171 120.570 -0.064 0.000 2.286 9 I HA -0.187 3.990 4.170 0.012 0.000 0.245 9 I C 2.553 178.764 176.117 0.157 0.000 1.104 9 I CA 1.050 62.457 61.300 0.179 0.000 1.397 9 I CB -0.309 37.785 38.000 0.157 0.000 1.072 9 I HN 0.304 nan 8.210 nan 0.000 0.417 10 A N 1.231 124.074 122.820 0.040 0.000 1.902 10 A HA -0.237 4.090 4.320 0.012 0.000 0.217 10 A C 2.277 179.900 177.584 0.065 0.000 1.181 10 A CA 1.883 53.948 52.037 0.046 0.000 0.623 10 A CB -0.752 18.253 19.000 0.009 0.000 0.818 10 A HN 0.616 nan 8.150 nan 0.000 0.443 11 E N -0.753 119.426 120.200 -0.034 0.000 2.051 11 E HA -0.226 4.131 4.350 0.012 0.000 0.192 11 E C 1.892 178.579 176.600 0.146 0.000 0.991 11 E CA 1.386 57.771 56.400 -0.024 0.000 0.799 11 E CB -0.752 28.850 29.700 -0.164 0.000 0.748 11 E HN 0.648 nan 8.360 nan 0.000 0.449 12 F N 1.810 121.912 119.950 0.253 0.000 2.126 12 F HA -0.166 4.369 4.527 0.013 0.000 0.299 12 F C 2.799 178.885 175.800 0.478 0.000 1.096 12 F CA 1.309 59.529 58.000 0.367 0.000 1.255 12 F CB -0.174 39.033 39.000 0.346 0.000 0.997 12 F HN 0.006 nan 8.300 nan 0.000 0.479 13 K N 0.852 121.625 120.400 0.621 0.000 2.057 13 K HA -0.197 4.130 4.320 0.012 0.000 0.207 13 K C 1.792 178.605 176.600 0.355 0.000 1.049 13 K CA 1.695 58.276 56.287 0.491 0.000 0.931 13 K CB -0.126 32.489 32.500 0.191 0.000 0.714 13 K HN 0.276 nan 8.250 nan 0.000 0.440 14 E N 0.027 120.384 120.200 0.262 0.000 2.085 14 E HA -0.221 4.136 4.350 0.012 0.000 0.194 14 E C 2.002 178.750 176.600 0.246 0.000 0.994 14 E CA 1.201 57.721 56.400 0.201 0.000 0.801 14 E CB -0.171 29.612 29.700 0.139 0.000 0.743 14 E HN 0.440 nan 8.360 nan 0.000 0.453 15 A N 1.081 124.108 122.820 0.345 0.000 1.898 15 A HA -0.178 4.150 4.320 0.012 0.000 0.216 15 A C 1.995 179.810 177.584 0.386 0.000 1.181 15 A CA 1.039 53.332 52.037 0.425 0.000 0.620 15 A CB -0.787 18.592 19.000 0.631 0.000 0.819 15 A HN 0.330 nan 8.150 nan 0.000 0.442 16 F N 1.344 121.291 119.950 -0.007 0.000 2.126 16 F HA -0.199 4.335 4.527 0.011 0.000 0.299 16 F C 2.467 178.222 175.800 -0.075 0.000 1.096 16 F CA 2.020 59.721 58.000 -0.498 0.000 1.255 16 F CB -0.116 38.644 39.000 -0.399 0.000 0.997 16 F HN 0.199 nan 8.300 nan 0.000 0.479 17 S N 0.350 116.203 115.700 0.255 0.000 2.428 17 S HA -0.106 4.371 4.470 0.012 0.000 0.230 17 S C 1.787 176.412 174.600 0.041 0.000 1.014 17 S CA 0.816 59.115 58.200 0.164 0.000 0.957 17 S CB -0.346 62.960 63.200 0.177 0.000 0.784 17 S HN 0.225 nan 8.310 nan 0.000 0.499 18 L N 0.347 121.583 121.223 0.021 0.000 2.046 18 L HA 0.000 4.347 4.340 0.012 0.000 0.208 18 L C 1.811 178.546 176.870 -0.225 0.000 1.077 18 L CA 1.674 56.446 54.840 -0.113 0.000 0.747 18 L CB -0.746 41.196 42.059 -0.195 0.000 0.896 18 L HN 0.267 nan 8.230 nan 0.000 0.432 19 F N -0.850 119.024 119.950 -0.127 0.000 2.206 19 F HA -0.094 4.442 4.527 0.015 0.000 0.298 19 F C 1.386 177.058 175.800 -0.214 0.000 1.090 19 F CA 0.772 58.668 58.000 -0.173 0.000 1.323 19 F CB -0.304 38.551 39.000 -0.242 0.000 1.028 19 F HN 0.020 nan 8.300 nan 0.000 0.492 20 D N 0.641 120.973 120.400 -0.113 0.000 2.713 20 D HA 0.023 4.670 4.640 0.012 0.000 0.229 20 D C 1.215 177.500 176.300 -0.025 0.000 1.136 20 D CA 0.130 54.059 54.000 -0.117 0.000 1.010 20 D CB -0.042 40.655 40.800 -0.171 0.000 1.084 20 D HN -0.094 nan 8.370 nan 0.000 0.495 21 K N 0.823 121.211 120.400 -0.021 0.000 2.152 21 K HA -0.150 4.177 4.320 0.012 0.000 0.206 21 K C 0.982 177.584 176.600 0.003 0.000 1.048 21 K CA 1.080 57.360 56.287 -0.012 0.000 0.933 21 K CB -0.100 32.391 32.500 -0.016 0.000 0.721 21 K HN 0.496 nan 8.250 nan 0.000 0.447 22 D N -1.089 119.317 120.400 0.010 0.000 2.349 22 D HA 0.074 4.721 4.640 0.012 0.000 0.214 22 D C 0.989 177.308 176.300 0.030 0.000 1.063 22 D CA 0.535 54.546 54.000 0.017 0.000 0.847 22 D CB -0.073 40.737 40.800 0.016 0.000 0.933 22 D HN 0.188 nan 8.370 nan 0.000 0.513 23 G N 1.990 110.816 108.800 0.043 0.000 2.168 23 G HA2 -0.330 3.637 3.960 0.012 0.000 0.257 23 G HA3 -0.330 3.637 3.960 0.012 0.000 0.257 23 G C 0.543 175.489 174.900 0.078 0.000 0.997 23 G CA 0.607 45.747 45.100 0.066 0.000 0.708 23 G HN 0.575 nan 8.290 nan 0.000 0.520 24 D N -0.418 120.028 120.400 0.078 0.000 2.328 24 D HA 0.345 4.992 4.640 0.012 0.000 0.221 24 D C 1.759 178.124 176.300 0.108 0.000 1.072 24 D CA 0.490 54.535 54.000 0.074 0.000 0.850 24 D CB -0.582 40.250 40.800 0.054 0.000 0.922 24 D HN 1.516 nan 8.370 nan 0.000 0.516 25 G N 0.157 109.067 108.800 0.183 0.000 2.179 25 G HA2 -0.236 3.731 3.960 0.012 0.000 0.260 25 G HA3 -0.236 3.731 3.960 0.012 0.000 0.260 25 G C 0.356 175.472 174.900 0.361 0.000 0.977 25 G CA 0.654 45.910 45.100 0.259 0.000 0.641 25 G HN 0.940 nan 8.290 nan 0.000 0.533 26 T N -1.588 113.116 114.554 0.251 0.000 2.912 26 T HA 0.732 5.089 4.350 0.012 0.000 0.299 26 T C -0.403 174.326 174.700 0.050 0.000 1.052 26 T CA -0.865 61.360 62.100 0.208 0.000 0.996 26 T CB 2.333 71.277 68.868 0.128 0.000 1.070 26 T HN 0.583 nan 8.240 nan 0.000 0.465 27 I N 3.682 124.231 120.570 -0.036 0.000 2.336 27 I HA 0.421 4.598 4.170 0.012 0.000 0.292 27 I C 1.054 177.151 176.117 -0.034 0.000 0.991 27 I CA -0.678 60.549 61.300 -0.122 0.000 1.227 27 I CB 1.921 39.757 38.000 -0.274 0.000 1.366 27 I HN 0.965 nan 8.210 nan 0.000 0.466 28 T N -0.161 114.385 114.554 -0.013 0.000 2.923 28 T HA 0.215 4.572 4.350 0.012 0.000 0.281 28 T C 1.332 176.037 174.700 0.008 0.000 0.995 28 T CA -0.066 62.036 62.100 0.004 0.000 0.985 28 T CB 1.445 70.319 68.868 0.011 0.000 1.114 28 T HN 0.717 nan 8.240 nan 0.000 0.548 29 T N -0.846 113.714 114.554 0.010 0.000 2.759 29 T HA -0.146 4.211 4.350 0.012 0.000 0.269 29 T C 1.670 176.384 174.700 0.024 0.000 1.042 29 T CA 1.139 63.248 62.100 0.015 0.000 1.140 29 T CB -0.604 68.271 68.868 0.012 0.000 0.864 29 T HN 0.677 nan 8.240 nan 0.000 0.455 30 K N 1.080 121.492 120.400 0.020 0.000 2.057 30 K HA -0.086 4.241 4.320 0.012 0.000 0.207 30 K C 2.604 179.222 176.600 0.030 0.000 1.049 30 K CA 1.758 58.058 56.287 0.021 0.000 0.931 30 K CB -0.154 32.355 32.500 0.015 0.000 0.714 30 K HN 0.562 nan 8.250 nan 0.000 0.440 31 E N 0.744 120.965 120.200 0.035 0.000 2.106 31 E HA -0.122 4.235 4.350 0.012 0.000 0.192 31 E C 2.056 178.728 176.600 0.120 0.000 0.984 31 E CA 0.714 57.146 56.400 0.055 0.000 0.806 31 E CB -0.012 29.711 29.700 0.037 0.000 0.750 31 E HN 0.216 nan 8.360 nan 0.000 0.458 32 L N 0.253 121.546 121.223 0.118 0.000 2.017 32 L HA -0.104 4.244 4.340 0.012 0.000 0.208 32 L C 2.618 179.567 176.870 0.130 0.000 1.073 32 L CA 1.256 56.197 54.840 0.168 0.000 0.745 32 L CB -0.787 41.317 42.059 0.075 0.000 0.894 32 L HN 0.233 nan 8.230 nan 0.000 0.432 33 G N -0.757 108.087 108.800 0.073 0.000 2.446 33 G HA2 -0.266 3.701 3.960 0.012 0.000 0.217 33 G HA3 -0.266 3.701 3.960 0.012 0.000 0.217 33 G C 1.597 176.523 174.900 0.043 0.000 1.168 33 G CA 1.417 46.547 45.100 0.050 0.000 0.771 33 G HN 0.265 nan 8.290 nan 0.000 0.551 34 T N 0.566 115.142 114.554 0.037 0.000 2.708 34 T HA -0.111 4.247 4.350 0.012 0.000 0.266 34 T C 2.588 177.286 174.700 -0.003 0.000 1.037 34 T CA 1.340 63.448 62.100 0.012 0.000 1.146 34 T CB -0.256 68.615 68.868 0.004 0.000 0.865 34 T HN 0.064 nan 8.240 nan 0.000 0.435 35 V N 1.656 121.576 119.914 0.009 0.000 2.307 35 V HA -0.160 3.967 4.120 0.012 0.000 0.245 35 V C 2.589 178.686 176.094 0.005 0.000 1.045 35 V CA 1.296 63.565 62.300 -0.052 0.000 1.024 35 V CB -0.548 31.173 31.823 -0.171 0.000 0.651 35 V HN 0.414 nan 8.190 nan 0.000 0.449 36 M N -0.421 119.225 119.600 0.076 0.000 2.149 36 M HA -0.160 4.327 4.480 0.012 0.000 0.261 36 M C 2.240 178.554 176.300 0.023 0.000 1.064 36 M CA 1.656 56.996 55.300 0.067 0.000 1.102 36 M CB -1.327 31.317 32.600 0.074 0.000 1.369 36 M HN 0.276 nan 8.290 nan 0.000 0.408 37 R N -0.292 120.214 120.500 0.010 0.000 2.090 37 R HA -0.056 4.291 4.340 0.012 0.000 0.228 37 R C 2.327 178.612 176.300 -0.024 0.000 1.110 37 R CA 1.561 57.658 56.100 -0.005 0.000 0.973 37 R CB -0.333 29.964 30.300 -0.005 0.000 0.869 37 R HN 0.523 nan 8.270 nan 0.000 0.440 38 S N 0.527 116.205 115.700 -0.037 0.000 2.474 38 S HA -0.054 4.424 4.470 0.012 0.000 0.235 38 S C 1.578 176.133 174.600 -0.075 0.000 0.997 38 S CA 0.826 58.991 58.200 -0.058 0.000 0.949 38 S CB -0.104 63.053 63.200 -0.072 0.000 0.766 38 S HN 0.247 nan 8.310 nan 0.000 0.517 39 L N 0.818 122.004 121.223 -0.063 0.000 2.741 39 L HA 0.435 4.782 4.340 0.012 0.000 0.237 39 L C 1.691 178.529 176.870 -0.054 0.000 1.178 39 L CA 0.242 55.035 54.840 -0.078 0.000 0.973 39 L CB -0.110 41.921 42.059 -0.048 0.000 1.255 39 L HN 0.559 nan 8.230 nan 0.000 0.498 40 G N -1.279 107.496 108.800 -0.041 0.000 2.194 40 G HA2 -0.203 3.764 3.960 0.012 0.000 0.236 40 G HA3 -0.203 3.764 3.960 0.012 0.000 0.236 40 G C 0.392 175.286 174.900 -0.010 0.000 0.987 40 G CA -0.350 44.732 45.100 -0.030 0.000 0.635 40 G HN 0.270 nan 8.290 nan 0.000 0.520 41 Q N -0.255 119.545 119.800 0.000 0.000 2.237 41 Q HA 0.564 4.911 4.340 0.012 0.000 0.219 41 Q C -0.264 175.742 176.000 0.010 0.000 0.999 41 Q CA -0.463 55.348 55.803 0.013 0.000 0.959 41 Q CB 1.143 29.898 28.738 0.029 0.000 1.173 41 Q HN 0.247 nan 8.270 nan 0.000 0.527 42 N N 1.198 119.906 118.700 0.013 0.000 2.726 42 N HA 0.237 4.984 4.740 0.012 0.000 0.253 42 N C -2.598 172.920 175.510 0.014 0.000 1.530 42 N CA -1.113 51.944 53.050 0.011 0.000 0.772 42 N CB 0.622 39.113 38.487 0.006 0.000 1.220 42 N HN 0.248 nan 8.380 nan 0.000 0.508 43 P HA 0.212 nan 4.420 nan 0.000 0.274 43 P C -0.051 177.258 177.300 0.014 0.000 1.231 43 P CA -0.136 62.975 63.100 0.019 0.000 0.790 43 P CB 0.831 32.547 31.700 0.026 0.000 0.951 44 T N -3.179 111.383 114.554 0.012 0.000 2.881 44 T HA 0.430 4.788 4.350 0.012 0.000 0.278 44 T C 1.536 176.242 174.700 0.010 0.000 0.982 44 T CA 0.068 62.174 62.100 0.009 0.000 0.989 44 T CB 0.382 69.255 68.868 0.007 0.000 1.058 44 T HN 0.428 nan 8.240 nan 0.000 0.529 45 E N 0.657 120.861 120.200 0.008 0.000 2.070 45 E HA -0.082 4.275 4.350 0.012 0.000 0.197 45 E C 2.483 179.087 176.600 0.007 0.000 1.004 45 E CA 2.133 58.537 56.400 0.008 0.000 0.805 45 E CB -1.426 28.278 29.700 0.006 0.000 0.744 45 E HN 0.981 nan 8.360 nan 0.000 0.451 46 A N 0.684 123.507 122.820 0.005 0.000 1.908 46 A HA -0.215 4.112 4.320 0.012 0.000 0.218 46 A C 2.222 179.808 177.584 0.004 0.000 1.181 46 A CA 1.918 53.957 52.037 0.004 0.000 0.627 46 A CB -0.392 18.610 19.000 0.003 0.000 0.818 46 A HN 0.607 nan 8.150 nan 0.000 0.445 47 E N -0.225 119.979 120.200 0.005 0.000 2.051 47 E HA -0.168 4.189 4.350 0.012 0.000 0.192 47 E C 1.954 178.557 176.600 0.005 0.000 0.991 47 E CA 1.304 57.708 56.400 0.005 0.000 0.799 47 E CB -0.320 29.385 29.700 0.009 0.000 0.748 47 E HN 0.640 nan 8.360 nan 0.000 0.449 48 L N 0.772 122.000 121.223 0.008 0.000 2.042 48 L HA -0.262 4.085 4.340 0.012 0.000 0.210 48 L C 2.596 179.467 176.870 0.001 0.000 1.076 48 L CA 1.339 56.183 54.840 0.007 0.000 0.749 48 L CB -0.390 41.677 42.059 0.013 0.000 0.893 48 L HN 0.166 nan 8.230 nan 0.000 0.432 49 Q N -0.332 119.469 119.800 0.002 0.000 2.079 49 Q HA -0.195 4.152 4.340 0.012 0.000 0.200 49 Q C 1.875 177.873 176.000 -0.004 0.000 0.974 49 Q CA 1.428 57.231 55.803 -0.000 0.000 0.840 49 Q CB -0.066 28.673 28.738 0.002 0.000 0.898 49 Q HN 0.478 nan 8.270 nan 0.000 0.430 50 D N 0.553 120.951 120.400 -0.004 0.000 2.092 50 D HA -0.192 4.455 4.640 0.012 0.000 0.193 50 D C 1.866 178.158 176.300 -0.014 0.000 0.994 50 D CA 1.331 55.326 54.000 -0.007 0.000 0.828 50 D CB -0.236 40.560 40.800 -0.006 0.000 0.963 50 D HN 0.213 nan 8.370 nan 0.000 0.450 51 M N 0.128 119.718 119.600 -0.016 0.000 2.089 51 M HA -0.205 4.282 4.480 0.012 0.000 0.257 51 M C 2.347 178.627 176.300 -0.034 0.000 1.071 51 M CA 1.406 56.689 55.300 -0.028 0.000 1.096 51 M CB -0.286 32.295 32.600 -0.031 0.000 1.330 51 M HN 0.039 nan 8.290 nan 0.000 0.403 52 I N -0.268 120.288 120.570 -0.025 0.000 2.202 52 I HA -0.302 3.875 4.170 0.012 0.000 0.242 52 I C 2.141 178.248 176.117 -0.016 0.000 1.091 52 I CA 1.552 62.839 61.300 -0.021 0.000 1.368 52 I CB -0.734 37.260 38.000 -0.010 0.000 1.058 52 I HN 0.413 nan 8.210 nan 0.000 0.410 53 N N 1.106 119.799 118.700 -0.012 0.000 2.192 53 N HA -0.240 4.507 4.740 0.012 0.000 0.188 53 N C 1.754 177.255 175.510 -0.015 0.000 1.013 53 N CA 1.314 54.358 53.050 -0.010 0.000 0.863 53 N CB 0.021 38.503 38.487 -0.008 0.000 0.990 53 N HN 0.206 nan 8.380 nan 0.000 0.430 54 E N -0.592 119.595 120.200 -0.022 0.000 2.204 54 E HA -0.082 4.275 4.350 0.012 0.000 0.194 54 E C 1.451 178.033 176.600 -0.030 0.000 0.989 54 E CA 1.254 57.638 56.400 -0.027 0.000 0.824 54 E CB 0.103 29.783 29.700 -0.033 0.000 0.756 54 E HN 0.567 nan 8.360 nan 0.000 0.477 55 V N -2.205 117.690 119.914 -0.032 0.000 3.432 55 V HA 0.208 4.335 4.120 0.012 0.000 0.298 55 V C 0.436 176.520 176.094 -0.017 0.000 1.464 55 V CA -0.334 61.946 62.300 -0.034 0.000 1.046 55 V CB 0.409 32.199 31.823 -0.056 0.000 0.887 55 V HN -0.199 nan 8.190 nan 0.000 0.441 56 D N 2.216 122.610 120.400 -0.009 0.000 2.598 56 D HA 0.395 5.042 4.640 0.012 0.000 0.231 56 D C 1.536 177.838 176.300 0.003 0.000 1.127 56 D CA 0.795 54.797 54.000 0.003 0.000 1.126 56 D CB 0.931 41.733 40.800 0.003 0.000 1.124 56 D HN 0.465 nan 8.370 nan 0.000 0.485 57 A N 3.020 125.842 122.820 0.004 0.000 1.940 57 A HA -0.208 4.119 4.320 0.012 0.000 0.219 57 A C 1.645 179.234 177.584 0.007 0.000 1.176 57 A CA 1.703 53.742 52.037 0.003 0.000 0.631 57 A CB -0.107 18.895 19.000 0.004 0.000 0.814 57 A HN 0.547 nan 8.150 nan 0.000 0.446 58 D N -2.236 118.171 120.400 0.013 0.000 2.363 58 D HA 0.267 4.914 4.640 0.012 0.000 0.214 58 D C 1.080 177.388 176.300 0.013 0.000 1.093 58 D CA 0.588 54.596 54.000 0.014 0.000 0.837 58 D CB -0.899 39.913 40.800 0.019 0.000 0.948 58 D HN 0.701 nan 8.370 nan 0.000 0.507 59 G N 2.273 111.080 108.800 0.011 0.000 2.321 59 G HA2 -0.397 3.570 3.960 0.012 0.000 0.287 59 G HA3 -0.397 3.570 3.960 0.012 0.000 0.287 59 G C 0.782 175.689 174.900 0.012 0.000 1.018 59 G CA 0.717 45.823 45.100 0.010 0.000 0.855 59 G HN 0.589 nan 8.290 nan 0.000 0.507 60 N N -0.240 118.471 118.700 0.017 0.000 2.336 60 N HA 0.306 5.053 4.740 0.012 0.000 0.189 60 N C 1.741 177.262 175.510 0.019 0.000 1.113 60 N CA 0.992 54.053 53.050 0.019 0.000 0.858 60 N CB -0.233 38.269 38.487 0.024 0.000 0.970 60 N HN 1.535 nan 8.380 nan 0.000 0.471 61 G N -0.512 108.298 108.800 0.017 0.000 2.176 61 G HA2 -0.282 3.685 3.960 0.012 0.000 0.253 61 G HA3 -0.282 3.685 3.960 0.012 0.000 0.253 61 G C 0.153 175.064 174.900 0.017 0.000 0.979 61 G CA 0.835 45.943 45.100 0.014 0.000 0.641 61 G HN 0.881 nan 8.290 nan 0.000 0.530 62 T N -1.745 112.825 114.554 0.026 0.000 2.926 62 T HA 0.786 5.143 4.350 0.012 0.000 0.289 62 T C -0.439 174.290 174.700 0.048 0.000 1.054 62 T CA -1.070 61.049 62.100 0.033 0.000 1.015 62 T CB 2.496 71.388 68.868 0.041 0.000 1.167 62 T HN 0.353 nan 8.240 nan 0.000 0.526 63 I N 3.174 123.781 120.570 0.060 0.000 2.339 63 I HA 0.375 4.552 4.170 0.012 0.000 0.290 63 I C -0.072 176.171 176.117 0.210 0.000 0.994 63 I CA -0.720 60.642 61.300 0.103 0.000 1.191 63 I CB 0.926 38.972 38.000 0.077 0.000 1.343 63 I HN 0.897 nan 8.210 nan 0.000 0.458 64 D N 4.493 125.024 120.400 0.218 0.000 2.466 64 D HA 0.112 4.759 4.640 0.012 0.000 0.262 64 D C 1.008 177.502 176.300 0.323 0.000 1.177 64 D CA -0.498 53.668 54.000 0.276 0.000 1.035 64 D CB 0.632 41.524 40.800 0.153 0.000 1.105 64 D HN 0.314 nan 8.370 nan 0.000 0.551 65 F N 0.346 120.270 119.950 -0.043 0.000 2.095 65 F HA -0.033 4.500 4.527 0.011 0.000 0.298 65 F C -0.939 174.899 175.800 0.063 0.000 1.104 65 F CA 1.409 59.304 58.000 -0.175 0.000 1.232 65 F CB -0.971 37.763 39.000 -0.443 0.000 0.987 65 F HN 0.292 nan 8.300 nan 0.000 0.475 66 P HA -0.137 nan 4.420 nan 0.000 0.219 66 P C 1.166 178.457 177.300 -0.016 0.000 1.150 66 P CA 1.643 64.769 63.100 0.043 0.000 0.814 66 P CB -0.137 31.605 31.700 0.070 0.000 0.787 67 E N -1.072 119.150 120.200 0.037 0.000 2.110 67 E HA -0.174 4.184 4.350 0.012 0.000 0.193 67 E C 1.848 178.446 176.600 -0.003 0.000 0.988 67 E CA 0.746 57.157 56.400 0.018 0.000 0.804 67 E CB -0.641 29.091 29.700 0.053 0.000 0.745 67 E HN 0.172 nan 8.360 nan 0.000 0.458 68 F N 1.492 121.371 119.950 -0.118 0.000 2.126 68 F HA -0.200 4.333 4.527 0.011 0.000 0.299 68 F C 1.868 177.488 175.800 -0.301 0.000 1.096 68 F CA 1.305 59.196 58.000 -0.182 0.000 1.255 68 F CB -0.066 38.912 39.000 -0.037 0.000 0.997 68 F HN -0.079 nan 8.300 nan 0.000 0.479 69 L N -0.694 120.319 121.223 -0.350 0.000 2.131 69 L HA -0.213 4.134 4.340 0.012 0.000 0.210 69 L C 2.308 178.947 176.870 -0.385 0.000 1.092 69 L CA 1.664 56.199 54.840 -0.508 0.000 0.759 69 L CB -1.100 40.703 42.059 -0.427 0.000 0.903 69 L HN 0.136 nan 8.230 nan 0.000 0.435 70 T N -0.527 113.875 114.554 -0.254 0.000 2.857 70 T HA -0.126 4.231 4.350 0.012 0.000 0.266 70 T C 1.972 176.550 174.700 -0.203 0.000 1.048 70 T CA 1.068 63.057 62.100 -0.184 0.000 1.139 70 T CB -0.090 68.710 68.868 -0.112 0.000 0.874 70 T HN 0.213 nan 8.240 nan 0.000 0.455 71 M N 0.376 119.824 119.600 -0.252 0.000 2.106 71 M HA -0.108 4.379 4.480 0.012 0.000 0.259 71 M C 2.363 178.491 176.300 -0.288 0.000 1.068 71 M CA 1.807 56.948 55.300 -0.265 0.000 1.100 71 M CB -0.461 31.937 32.600 -0.336 0.000 1.351 71 M HN 0.291 nan 8.290 nan 0.000 0.404 72 M N -0.654 118.710 119.600 -0.394 0.000 2.132 72 M HA -0.107 4.381 4.480 0.012 0.000 0.263 72 M C 2.469 178.635 176.300 -0.223 0.000 1.065 72 M CA 1.552 56.650 55.300 -0.337 0.000 1.122 72 M CB -0.570 31.757 32.600 -0.455 0.000 1.365 72 M HN 0.347 nan 8.290 nan 0.000 0.411 73 A N 0.453 123.140 122.820 -0.222 0.000 1.940 73 A HA -0.181 4.146 4.320 0.012 0.000 0.219 73 A C 2.193 179.712 177.584 -0.109 0.000 1.176 73 A CA 1.657 53.605 52.037 -0.148 0.000 0.631 73 A CB -0.640 18.276 19.000 -0.140 0.000 0.814 73 A HN 0.414 nan 8.150 nan 0.000 0.446 74 R N -1.001 119.430 120.500 -0.115 0.000 2.066 74 R HA -0.109 4.238 4.340 0.012 0.000 0.232 74 R C 2.297 178.553 176.300 -0.074 0.000 1.131 74 R CA 1.579 57.627 56.100 -0.086 0.000 0.955 74 R CB -0.200 30.048 30.300 -0.085 0.000 0.851 74 R HN 0.366 nan 8.270 nan 0.000 0.432 75 K N 0.864 121.212 120.400 -0.087 0.000 2.147 75 K HA -0.074 4.253 4.320 0.012 0.000 0.205 75 K C 1.866 178.434 176.600 -0.053 0.000 1.049 75 K CA 1.527 57.775 56.287 -0.065 0.000 0.936 75 K CB -0.108 32.350 32.500 -0.071 0.000 0.722 75 K HN 0.102 nan 8.250 nan 0.000 0.446 76 M N 0.451 120.013 119.600 -0.064 0.000 2.213 76 M HA -0.099 4.388 4.480 0.012 0.000 0.263 76 M C 1.461 177.738 176.300 -0.039 0.000 1.062 76 M CA 1.502 56.773 55.300 -0.049 0.000 1.105 76 M CB -0.432 32.137 32.600 -0.052 0.000 1.385 76 M HN 0.095 nan 8.290 nan 0.000 0.417 83 E N 1.581 121.833 120.200 0.087 0.000 2.236 83 E HA -0.259 4.098 4.350 0.012 0.000 0.205 83 E C 1.724 178.387 176.600 0.106 0.000 1.028 83 E CA 2.436 58.884 56.400 0.080 0.000 0.827 83 E CB -0.290 29.440 29.700 0.050 0.000 0.735 83 E HN 0.729 nan 8.360 nan 0.000 0.470 84 E N -0.635 119.630 120.200 0.108 0.000 2.204 84 E HA -0.103 4.254 4.350 0.012 0.000 0.194 84 E C 2.113 178.834 176.600 0.203 0.000 0.989 84 E CA 1.076 57.554 56.400 0.129 0.000 0.824 84 E CB -0.104 29.656 29.700 0.101 0.000 0.756 84 E HN 0.441 nan 8.360 nan 0.000 0.477 85 I N 0.338 121.050 120.570 0.237 0.000 2.480 85 I HA -0.139 4.038 4.170 0.012 0.000 0.251 85 I C 2.470 178.889 176.117 0.504 0.000 1.124 85 I CA 0.412 61.933 61.300 0.369 0.000 1.444 85 I CB 0.010 38.173 38.000 0.271 0.000 1.098 85 I HN -0.055 nan 8.210 nan 0.000 0.428 86 R N 1.468 122.199 120.500 0.385 0.000 2.096 86 R HA -0.168 4.179 4.340 0.012 0.000 0.235 86 R C 1.971 178.417 176.300 0.244 0.000 1.127 86 R CA 1.624 57.887 56.100 0.272 0.000 0.968 86 R CB -0.203 30.121 30.300 0.040 0.000 0.861 86 R HN 0.400 nan 8.270 nan 0.000 0.440 87 E N -0.759 119.568 120.200 0.210 0.000 2.051 87 E HA -0.072 4.285 4.350 0.012 0.000 0.189 87 E C 2.010 178.730 176.600 0.200 0.000 0.979 87 E CA 0.905 57.403 56.400 0.163 0.000 0.803 87 E CB -0.247 29.529 29.700 0.126 0.000 0.761 87 E HN 0.401 nan 8.360 nan 0.000 0.451 88 A N 1.547 124.547 122.820 0.301 0.000 1.896 88 A HA -0.273 4.054 4.320 0.012 0.000 0.220 88 A C 2.048 179.815 177.584 0.305 0.000 1.206 88 A CA 1.767 54.067 52.037 0.438 0.000 0.647 88 A CB -1.043 18.384 19.000 0.711 0.000 0.828 88 A HN 0.349 nan 8.150 nan 0.000 0.455 89 F N 0.576 120.445 119.950 -0.135 0.000 2.091 89 F HA -0.214 4.323 4.527 0.016 0.000 0.299 89 F C 2.465 178.160 175.800 -0.176 0.000 1.103 89 F CA 2.175 59.791 58.000 -0.640 0.000 1.228 89 F CB -0.282 38.508 39.000 -0.349 0.000 0.984 89 F HN 0.146 nan 8.300 nan 0.000 0.477 90 R N -0.364 120.134 120.500 -0.004 0.000 2.152 90 R HA -0.122 4.225 4.340 0.012 0.000 0.232 90 R C 2.097 178.340 176.300 -0.096 0.000 1.117 90 R CA 1.344 57.405 56.100 -0.065 0.000 0.981 90 R CB -0.672 29.642 30.300 0.023 0.000 0.870 90 R HN 0.269 nan 8.270 nan 0.000 0.451 91 V N 0.425 120.309 119.914 -0.050 0.000 2.392 91 V HA -0.245 3.882 4.120 0.012 0.000 0.249 91 V C 1.776 177.709 176.094 -0.269 0.000 1.059 91 V CA 1.817 64.028 62.300 -0.149 0.000 1.051 91 V CB -0.466 31.247 31.823 -0.182 0.000 0.658 91 V HN 0.155 nan 8.190 nan 0.000 0.455 92 F N -0.178 119.626 119.950 -0.244 0.000 2.220 92 F HA 0.109 4.639 4.527 0.005 0.000 0.290 92 F C 1.419 177.030 175.800 -0.316 0.000 1.080 92 F CA 0.760 58.607 58.000 -0.254 0.000 1.318 92 F CB -0.257 38.567 39.000 -0.294 0.000 1.063 92 F HN 0.093 nan 8.300 nan 0.000 0.498 93 D N 1.010 121.211 120.400 -0.332 0.000 2.545 93 D HA 0.014 4.661 4.640 0.012 0.000 0.227 93 D C 1.182 177.388 176.300 -0.156 0.000 1.150 93 D CA 0.249 54.041 54.000 -0.346 0.000 1.046 93 D CB 0.063 40.454 40.800 -0.682 0.000 1.098 93 D HN -0.077 nan 8.370 nan 0.000 0.502 94 K N 1.215 121.570 120.400 -0.074 0.000 2.228 94 K HA -0.071 4.256 4.320 0.012 0.000 0.202 94 K C 0.874 177.464 176.600 -0.016 0.000 1.051 94 K CA 0.677 56.941 56.287 -0.039 0.000 0.960 94 K CB 0.152 32.647 32.500 -0.008 0.000 0.743 94 K HN 0.495 nan 8.250 nan 0.000 0.458 95 D N -0.658 119.742 120.400 -0.000 0.000 2.328 95 D HA 0.031 4.678 4.640 0.012 0.000 0.226 95 D C 1.034 177.344 176.300 0.016 0.000 1.066 95 D CA 0.580 54.589 54.000 0.014 0.000 0.861 95 D CB -0.148 40.670 40.800 0.032 0.000 0.912 95 D HN 0.181 nan 8.370 nan 0.000 0.521 96 G N 1.914 110.714 108.800 0.001 0.000 2.166 96 G HA2 -0.418 3.550 3.960 0.012 0.000 0.260 96 G HA3 -0.418 3.550 3.960 0.012 0.000 0.260 96 G C 0.922 175.849 174.900 0.046 0.000 0.986 96 G CA 0.629 45.738 45.100 0.015 0.000 0.683 96 G HN 0.594 nan 8.290 nan 0.000 0.527 97 N N 0.468 119.210 118.700 0.070 0.000 2.461 97 N HA 0.301 5.048 4.740 0.012 0.000 0.188 97 N C 1.700 177.296 175.510 0.143 0.000 1.134 97 N CA 1.225 54.349 53.050 0.123 0.000 0.878 97 N CB -0.359 38.224 38.487 0.160 0.000 0.972 97 N HN 1.652 nan 8.380 nan 0.000 0.456 98 G N -1.225 107.627 108.800 0.087 0.000 2.175 98 G HA2 -0.240 3.727 3.960 0.012 0.000 0.244 98 G HA3 -0.240 3.727 3.960 0.012 0.000 0.244 98 G C -0.681 174.055 174.900 -0.274 0.000 0.982 98 G CA 0.244 45.322 45.100 -0.037 0.000 0.641 98 G HN 0.423 nan 8.290 nan 0.000 0.527 99 Y N -0.366 120.056 120.300 0.203 0.000 2.373 99 Y HA 0.636 5.192 4.550 0.011 0.000 0.336 99 Y C 0.536 176.458 175.900 0.037 0.000 0.979 99 Y CA -1.141 57.055 58.100 0.161 0.000 1.080 99 Y CB 1.418 39.937 38.460 0.099 0.000 1.190 99 Y HN 0.093 nan 8.280 nan 0.000 0.446 100 I N 3.762 124.408 120.570 0.128 0.000 2.379 100 I HA 0.183 4.360 4.170 0.012 0.000 0.290 100 I C 0.423 176.587 176.117 0.079 0.000 1.063 100 I CA -0.102 61.207 61.300 0.015 0.000 1.351 100 I CB 0.576 38.541 38.000 -0.058 0.000 1.410 100 I HN 0.655 nan 8.210 nan 0.000 0.505 101 S N 4.963 120.693 115.700 0.049 0.000 2.681 101 S HA 0.485 4.962 4.470 0.012 0.000 0.270 101 S C 1.267 175.867 174.600 0.000 0.000 1.209 101 S CA -0.229 57.988 58.200 0.028 0.000 0.988 101 S CB 1.616 64.820 63.200 0.006 0.000 1.006 101 S HN 0.674 nan 8.310 nan 0.000 0.558 102 A N 1.116 123.929 122.820 -0.012 0.000 1.908 102 A HA 0.111 4.438 4.320 0.012 0.000 0.218 102 A C 2.389 179.920 177.584 -0.089 0.000 1.181 102 A CA 1.928 53.949 52.037 -0.027 0.000 0.627 102 A CB -1.749 17.239 19.000 -0.019 0.000 0.818 102 A HN 1.334 nan 8.150 nan 0.000 0.445 103 A N -0.401 122.333 122.820 -0.144 0.000 1.902 103 A HA -0.180 4.147 4.320 0.012 0.000 0.217 103 A C 1.931 179.138 177.584 -0.629 0.000 1.181 103 A CA 1.713 53.542 52.037 -0.347 0.000 0.623 103 A CB -0.534 18.311 19.000 -0.259 0.000 0.818 103 A HN 0.642 nan 8.150 nan 0.000 0.443 104 E N -0.858 119.162 120.200 -0.301 0.000 2.077 104 E HA -0.189 4.168 4.350 0.012 0.000 0.193 104 E C 1.944 178.525 176.600 -0.031 0.000 0.989 104 E CA 1.199 57.511 56.400 -0.147 0.000 0.800 104 E CB -0.237 29.455 29.700 -0.014 0.000 0.746 104 E HN 0.492 nan 8.360 nan 0.000 0.452 105 L N 1.432 122.670 121.223 0.026 0.000 2.017 105 L HA -0.186 4.161 4.340 0.012 0.000 0.208 105 L C 2.311 179.225 176.870 0.073 0.000 1.073 105 L CA 1.802 56.731 54.840 0.149 0.000 0.745 105 L CB -0.430 41.697 42.059 0.113 0.000 0.894 105 L HN -0.058 nan 8.230 nan 0.000 0.432 106 R N -1.726 118.753 120.500 -0.035 0.000 2.091 106 R HA -0.206 4.141 4.340 0.012 0.000 0.238 106 R C 2.327 178.655 176.300 0.048 0.000 1.136 106 R CA 1.611 57.699 56.100 -0.020 0.000 0.959 106 R CB -0.326 29.933 30.300 -0.068 0.000 0.856 106 R HN 0.525 nan 8.270 nan 0.000 0.437 107 H N -0.475 118.601 119.070 0.010 0.000 2.387 107 H HA -0.080 4.480 4.556 0.006 0.000 0.299 107 H C 2.138 177.436 175.328 -0.050 0.000 1.090 107 H CA 1.540 57.576 56.048 -0.020 0.000 1.332 107 H CB -0.339 29.407 29.762 -0.028 0.000 1.386 107 H HN 0.070 nan 8.280 nan 0.000 0.516 108 V N 0.711 120.655 119.914 0.049 0.000 2.379 108 V HA -0.190 3.937 4.120 0.012 0.000 0.245 108 V C 2.503 178.572 176.094 -0.041 0.000 1.044 108 V CA 1.143 63.390 62.300 -0.088 0.000 1.036 108 V CB -0.323 31.312 31.823 -0.314 0.000 0.664 108 V HN 0.288 nan 8.190 nan 0.000 0.453 109 M N -0.292 119.323 119.600 0.025 0.000 2.175 109 M HA -0.124 4.364 4.480 0.012 0.000 0.264 109 M C 2.240 178.546 176.300 0.010 0.000 1.063 109 M CA 1.745 57.063 55.300 0.030 0.000 1.119 109 M CB -1.568 31.067 32.600 0.058 0.000 1.377 109 M HN 0.365 nan 8.290 nan 0.000 0.415 110 T N 0.475 115.044 114.554 0.025 0.000 2.777 110 T HA -0.102 4.255 4.350 0.012 0.000 0.266 110 T C 1.700 176.393 174.700 -0.011 0.000 1.040 110 T CA 1.418 63.529 62.100 0.017 0.000 1.141 110 T CB -0.300 68.594 68.868 0.043 0.000 0.868 110 T HN 0.288 nan 8.240 nan 0.000 0.444 111 N N 0.816 119.502 118.700 -0.023 0.000 2.309 111 N HA 0.075 4.823 4.740 0.012 0.000 0.182 111 N C 1.333 176.805 175.510 -0.064 0.000 1.018 111 N CA 0.529 53.550 53.050 -0.048 0.000 0.876 111 N CB -0.339 38.109 38.487 -0.063 0.000 0.972 111 N HN 0.341 nan 8.380 nan 0.000 0.434 112 L N -1.204 119.976 121.223 -0.070 0.000 2.599 112 L HA 0.191 4.539 4.340 0.012 0.000 0.230 112 L C 1.309 178.134 176.870 -0.076 0.000 1.141 112 L CA 0.450 55.234 54.840 -0.094 0.000 0.877 112 L CB -0.352 41.644 42.059 -0.105 0.000 1.009 112 L HN 0.292 nan 8.230 nan 0.000 0.447 113 G N -0.613 108.159 108.800 -0.047 0.000 2.179 113 G HA2 -0.230 3.738 3.960 0.012 0.000 0.260 113 G HA3 -0.230 3.738 3.960 0.012 0.000 0.260 113 G C 0.173 175.062 174.900 -0.019 0.000 0.977 113 G CA -0.256 44.824 45.100 -0.033 0.000 0.641 113 G HN 0.321 nan 8.290 nan 0.000 0.533 114 E N 1.303 121.495 120.200 -0.014 0.000 2.324 114 E HA 0.503 4.861 4.350 0.012 0.000 0.271 114 E C 0.653 177.261 176.600 0.013 0.000 1.028 114 E CA 0.660 57.062 56.400 0.004 0.000 0.890 114 E CB 0.886 30.594 29.700 0.013 0.000 1.004 114 E HN 0.739 nan 8.360 nan 0.000 0.431 115 K N 4.258 124.666 120.400 0.014 0.000 2.262 115 K HA 0.463 4.790 4.320 0.012 0.000 0.282 115 K C -0.174 176.438 176.600 0.020 0.000 1.066 115 K CA -0.310 55.987 56.287 0.016 0.000 0.901 115 K CB 0.148 nan 32.500 nan 0.000 1.089 115 K HN 0.431 nan 8.250 nan 0.000 0.476 116 L N 2.433 123.669 121.223 0.022 0.000 2.386 116 L HA 0.504 4.851 4.340 0.012 0.000 0.271 116 L C 0.954 177.835 176.870 0.019 0.000 0.993 116 L CA -1.205 53.648 54.840 0.022 0.000 0.819 116 L CB 2.526 44.601 42.059 0.027 0.000 1.294 116 L HN 0.894 nan 8.230 nan 0.000 0.414 117 T N -3.135 111.429 114.554 0.016 0.000 2.813 117 T HA 0.068 4.425 4.350 0.012 0.000 0.297 117 T C 0.693 175.400 174.700 0.012 0.000 1.036 117 T CA -0.637 61.471 62.100 0.013 0.000 1.044 117 T CB 1.054 69.928 68.868 0.011 0.000 0.993 117 T HN 0.496 nan 8.240 nan 0.000 0.535 118 D N 1.347 121.753 120.400 0.010 0.000 2.123 118 D HA -0.067 4.580 4.640 0.012 0.000 0.196 118 D C 2.538 178.842 176.300 0.007 0.000 0.992 118 D CA 1.992 55.996 54.000 0.007 0.000 0.833 118 D CB -0.720 40.083 40.800 0.006 0.000 0.954 118 D HN 0.926 nan 8.370 nan 0.000 0.455 119 E N 1.143 121.347 120.200 0.007 0.000 2.077 119 E HA -0.216 4.141 4.350 0.012 0.000 0.193 119 E C 1.940 178.545 176.600 0.008 0.000 0.989 119 E CA 1.487 57.891 56.400 0.007 0.000 0.800 119 E CB -0.851 28.852 29.700 0.006 0.000 0.746 119 E HN 0.470 nan 8.360 nan 0.000 0.452 120 E N -0.240 119.967 120.200 0.011 0.000 2.077 120 E HA -0.111 4.246 4.350 0.012 0.000 0.193 120 E C 2.265 178.875 176.600 0.017 0.000 0.989 120 E CA 1.314 57.722 56.400 0.014 0.000 0.800 120 E CB -0.065 29.645 29.700 0.017 0.000 0.746 120 E HN 0.403 nan 8.360 nan 0.000 0.452 121 V N 1.538 121.462 119.914 0.016 0.000 2.358 121 V HA -0.223 3.904 4.120 0.012 0.000 0.246 121 V C 1.602 177.705 176.094 0.014 0.000 1.047 121 V CA 1.784 64.094 62.300 0.018 0.000 1.035 121 V CB -0.372 31.457 31.823 0.010 0.000 0.658 121 V HN 0.212 nan 8.190 nan 0.000 0.452 122 D N -0.228 120.177 120.400 0.009 0.000 2.144 122 D HA -0.164 4.483 4.640 0.012 0.000 0.200 122 D C 2.175 178.481 176.300 0.009 0.000 0.978 122 D CA 1.188 55.193 54.000 0.008 0.000 0.833 122 D CB -0.103 40.700 40.800 0.005 0.000 0.961 122 D HN 0.525 nan 8.370 nan 0.000 0.470 123 E N -0.219 119.986 120.200 0.009 0.000 2.085 123 E HA -0.172 4.186 4.350 0.012 0.000 0.194 123 E C 2.130 178.735 176.600 0.008 0.000 0.994 123 E CA 0.969 57.373 56.400 0.007 0.000 0.801 123 E CB 0.056 29.760 29.700 0.007 0.000 0.743 123 E HN 0.236 nan 8.360 nan 0.000 0.453 124 M N -0.357 119.251 119.600 0.014 0.000 2.077 124 M HA -0.146 4.341 4.480 0.012 0.000 0.261 124 M C 2.209 178.517 176.300 0.014 0.000 1.070 124 M CA 1.047 56.356 55.300 0.016 0.000 1.125 124 M CB -0.218 32.399 32.600 0.029 0.000 1.339 124 M HN 0.110 nan 8.290 nan 0.000 0.409 125 I N 0.184 120.765 120.570 0.019 0.000 2.194 125 I HA -0.302 3.875 4.170 0.012 0.000 0.246 125 I C 2.566 178.694 176.117 0.019 0.000 1.093 125 I CA 1.662 62.976 61.300 0.023 0.000 1.355 125 I CB -0.454 37.561 38.000 0.025 0.000 1.046 125 I HN 0.190 nan 8.210 nan 0.000 0.413 126 R N 0.174 120.682 120.500 0.013 0.000 2.120 126 R HA -0.209 4.138 4.340 0.012 0.000 0.234 126 R C 2.286 178.589 176.300 0.006 0.000 1.123 126 R CA 1.520 57.626 56.100 0.010 0.000 0.975 126 R CB -0.200 30.104 30.300 0.007 0.000 0.866 126 R HN 0.468 nan 8.270 nan 0.000 0.446 127 E N -0.613 119.588 120.200 0.001 0.000 2.106 127 E HA -0.168 4.190 4.350 0.012 0.000 0.192 127 E C 1.511 178.105 176.600 -0.010 0.000 0.984 127 E CA 1.208 57.604 56.400 -0.007 0.000 0.806 127 E CB -0.023 29.670 29.700 -0.012 0.000 0.750 127 E HN 0.448 nan 8.360 nan 0.000 0.458 128 A N 0.741 123.558 122.820 -0.005 0.000 2.021 128 A HA -0.037 4.290 4.320 0.012 0.000 0.216 128 A C 0.880 178.471 177.584 0.012 0.000 1.163 128 A CA 0.350 52.382 52.037 -0.009 0.000 0.676 128 A CB -0.102 18.892 19.000 -0.010 0.000 0.818 128 A HN 0.273 nan 8.150 nan 0.000 0.453 129 D N -0.348 120.067 120.400 0.025 0.000 2.493 129 D HA 0.202 4.849 4.640 0.012 0.000 0.240 129 D C 0.721 177.035 176.300 0.023 0.000 1.142 129 D CA 0.439 54.462 54.000 0.037 0.000 0.872 129 D CB 0.350 41.172 40.800 0.036 0.000 1.173 129 D HN 0.309 nan 8.370 nan 0.000 0.467 130 I N 1.773 122.360 120.570 0.029 0.000 3.443 130 I HA -0.012 4.166 4.170 0.012 0.000 0.277 130 I C 1.507 177.637 176.117 0.021 0.000 1.169 130 I CA -0.035 61.275 61.300 0.017 0.000 1.419 130 I CB 0.095 38.100 38.000 0.008 0.000 1.331 130 I HN 0.390 nan 8.210 nan 0.000 0.458 131 D N 1.024 121.444 120.400 0.034 0.000 2.347 131 D HA -0.004 4.643 4.640 0.012 0.000 0.215 131 D C 1.617 177.932 176.300 0.025 0.000 0.976 131 D CA 1.009 55.029 54.000 0.032 0.000 0.884 131 D CB -0.237 40.590 40.800 0.047 0.000 0.915 131 D HN 0.361 nan 8.370 nan 0.000 0.526 132 G N 1.317 110.132 108.800 0.025 0.000 2.143 132 G HA2 -0.309 3.658 3.960 0.012 0.000 0.249 132 G HA3 -0.309 3.658 3.960 0.012 0.000 0.249 132 G C 0.626 175.533 174.900 0.012 0.000 0.981 132 G CA 0.522 45.632 45.100 0.016 0.000 0.665 132 G HN 0.553 nan 8.290 nan 0.000 0.528 133 D N 0.186 120.596 120.400 0.017 0.000 2.363 133 D HA 0.306 4.953 4.640 0.012 0.000 0.226 133 D C 1.830 178.123 176.300 -0.012 0.000 1.020 133 D CA 0.870 54.866 54.000 -0.007 0.000 0.892 133 D CB -0.720 40.065 40.800 -0.024 0.000 0.900 133 D HN 1.662 nan 8.370 nan 0.000 0.531 134 G N -0.307 108.499 108.800 0.011 0.000 2.141 134 G HA2 -0.250 3.717 3.960 0.012 0.000 0.242 134 G HA3 -0.250 3.717 3.960 0.012 0.000 0.242 134 G C -0.044 174.872 174.900 0.027 0.000 0.982 134 G CA 0.275 45.381 45.100 0.011 0.000 0.662 134 G HN 0.525 nan 8.290 nan 0.000 0.527 135 Q N -1.347 118.489 119.800 0.061 0.000 2.553 135 Q HA 0.652 4.999 4.340 0.012 0.000 0.293 135 Q C -0.926 175.180 176.000 0.177 0.000 1.038 135 Q CA -1.055 54.819 55.803 0.119 0.000 0.777 135 Q CB 2.752 31.584 28.738 0.156 0.000 1.487 135 Q HN 0.250 nan 8.270 nan 0.000 0.426 136 V N 2.706 122.742 119.914 0.204 0.000 2.347 136 V HA 0.215 4.342 4.120 0.012 0.000 0.280 136 V C -0.110 176.174 176.094 0.316 0.000 1.021 136 V CA -0.781 61.652 62.300 0.222 0.000 0.847 136 V CB 0.646 32.578 31.823 0.183 0.000 0.990 136 V HN 0.748 nan 8.190 nan 0.000 0.444 137 N N 3.526 122.378 118.700 0.252 0.000 2.418 137 N HA 0.121 4.868 4.740 0.012 0.000 0.283 137 N C 0.932 176.450 175.510 0.012 0.000 1.267 137 N CA -0.535 52.569 53.050 0.090 0.000 0.975 137 N CB 0.430 38.891 38.487 -0.045 0.000 1.167 137 N HN 0.506 nan 8.380 nan 0.000 0.581 138 Y N -0.384 119.639 120.300 -0.462 0.000 2.145 138 Y HA -0.107 4.449 4.550 0.010 0.000 0.286 138 Y C 1.775 177.498 175.900 -0.295 0.000 1.145 138 Y CA 1.703 59.302 58.100 -0.834 0.000 1.148 138 Y CB 0.087 37.996 38.460 -0.919 0.000 0.981 138 Y HN 0.479 nan 8.280 nan 0.000 0.507 139 E N 0.500 120.508 120.200 -0.319 0.000 2.265 139 E HA -0.195 4.162 4.350 0.012 0.000 0.196 139 E C 1.812 178.289 176.600 -0.204 0.000 0.996 139 E CA 1.418 57.646 56.400 -0.286 0.000 0.832 139 E CB -0.168 29.471 29.700 -0.101 0.000 0.756 139 E HN 0.724 nan 8.360 nan 0.000 0.491 140 E N -0.243 119.894 120.200 -0.105 0.000 2.158 140 E HA -0.068 4.289 4.350 0.012 0.000 0.191 140 E C 1.743 178.325 176.600 -0.030 0.000 0.982 140 E CA 0.218 56.597 56.400 -0.036 0.000 0.823 140 E CB -0.151 29.572 29.700 0.038 0.000 0.766 140 E HN 0.156 nan 8.360 nan 0.000 0.468 141 F N 1.023 120.868 119.950 -0.175 0.000 2.146 141 F HA -0.215 4.318 4.527 0.010 0.000 0.298 141 F C 2.068 177.734 175.800 -0.223 0.000 1.096 141 F CA 0.925 58.839 58.000 -0.143 0.000 1.275 141 F CB 0.023 39.037 39.000 0.023 0.000 1.008 141 F HN -0.192 nan 8.300 nan 0.000 0.480 142 V N 0.502 120.251 119.914 -0.276 0.000 2.287 142 V HA -0.335 3.792 4.120 0.012 0.000 0.248 142 V C 2.410 178.369 176.094 -0.224 0.000 1.053 142 V CA 2.035 64.154 62.300 -0.302 0.000 1.027 142 V CB -0.754 30.834 31.823 -0.392 0.000 0.646 142 V HN 0.382 nan 8.190 nan 0.000 0.447 143 Q N -0.899 118.789 119.800 -0.186 0.000 2.084 143 Q HA -0.227 4.120 4.340 0.012 0.000 0.202 143 Q C 2.196 178.108 176.000 -0.146 0.000 0.978 143 Q CA 2.104 57.827 55.803 -0.134 0.000 0.844 143 Q CB -0.415 28.263 28.738 -0.099 0.000 0.898 143 Q HN 0.698 nan 8.270 nan 0.000 0.426 144 M N -0.463 119.019 119.600 -0.196 0.000 2.132 144 M HA -0.109 4.378 4.480 0.012 0.000 0.263 144 M C 1.303 177.457 176.300 -0.245 0.000 1.065 144 M CA 1.173 56.343 55.300 -0.216 0.000 1.122 144 M CB 0.109 32.542 32.600 -0.277 0.000 1.365 144 M HN 0.058 nan 8.290 nan 0.000 0.411 145 M N 1.057 120.456 119.600 -0.335 0.000 2.686 145 M HA 0.084 4.571 4.480 0.012 0.000 0.246 145 M C 0.160 176.375 176.300 -0.142 0.000 1.096 145 M CA 0.615 55.759 55.300 -0.261 0.000 1.076 145 M CB -1.381 31.036 32.600 -0.305 0.000 1.504 145 M HN 0.144 nan 8.290 nan 0.000 0.524 146 T N 0.000 114.480 114.554 -0.124 0.000 3.816 146 T HA 0.000 4.357 4.350 0.012 0.000 0.228 146 T CA 0.000 62.050 62.100 -0.083 0.000 1.349 146 T CB 0.000 68.817 68.868 -0.086 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658