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 3b75_1_F DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.860 176.094 -0.389 0.000 1.182 1 V CA 0.000 62.168 62.300 -0.220 0.000 1.235 1 V CB 0.000 31.753 31.823 -0.117 0.000 1.184 2 H N 1.481 120.530 119.070 -0.035 0.000 2.539 2 H HA 0.574 5.130 4.556 0.000 0.000 0.247 2 H C -1.024 174.279 175.328 -0.040 0.000 1.363 2 H CA -0.339 55.688 56.048 -0.035 0.000 1.371 2 H CB 1.459 31.204 29.762 -0.027 0.000 1.438 2 H HN 0.371 nan 8.280 nan 0.000 0.523 3 L N 2.825 124.065 121.223 0.029 0.000 2.312 3 L HA 0.185 4.525 4.340 0.000 0.000 0.281 3 L C 0.853 177.721 176.870 -0.002 0.000 1.070 3 L CA -0.367 54.466 54.840 -0.012 0.000 0.805 3 L CB 1.270 43.291 42.059 -0.064 0.000 1.174 3 L HN 0.479 nan 8.230 nan 0.000 0.434 4 T N 2.449 116.995 114.554 -0.013 0.000 2.919 4 T HA 0.222 4.572 4.350 0.000 0.000 0.302 4 T C -1.705 172.982 174.700 -0.022 0.000 1.031 4 T CA -1.283 60.809 62.100 -0.013 0.000 1.127 4 T CB 0.593 69.451 68.868 -0.017 0.000 0.952 4 T HN 0.559 nan 8.240 nan 0.000 0.540 5 P HA -0.228 nan 4.420 nan 0.000 0.221 5 P C 1.099 178.384 177.300 -0.026 0.000 1.151 5 P CA 1.409 64.497 63.100 -0.020 0.000 0.843 5 P CB 0.183 31.874 31.700 -0.016 0.000 0.778 6 E N -0.803 119.381 120.200 -0.027 0.000 2.166 6 E HA -0.084 4.266 4.350 0.000 0.000 0.192 6 E C 1.876 178.452 176.600 -0.040 0.000 0.967 6 E CA 0.286 56.669 56.400 -0.029 0.000 0.840 6 E CB 0.056 29.741 29.700 -0.025 0.000 0.795 6 E HN 0.265 nan 8.360 nan 0.000 0.470 7 E N 0.670 120.839 120.200 -0.050 0.000 2.106 7 E HA -0.139 4.211 4.350 0.000 0.000 0.192 7 E C 1.969 178.512 176.600 -0.096 0.000 0.984 7 E CA 0.664 57.019 56.400 -0.074 0.000 0.806 7 E CB 0.150 29.803 29.700 -0.078 0.000 0.750 7 E HN 0.091 nan 8.360 nan 0.000 0.458 8 K N 0.424 120.775 120.400 -0.081 0.000 2.044 8 K HA -0.149 4.171 4.320 0.000 0.000 0.210 8 K C 2.323 178.880 176.600 -0.071 0.000 1.049 8 K CA 1.594 57.828 56.287 -0.087 0.000 0.927 8 K CB -0.085 32.376 32.500 -0.065 0.000 0.713 8 K HN -0.033 nan 8.250 nan 0.000 0.443 9 S N 0.619 116.291 115.700 -0.046 0.000 2.383 9 S HA -0.126 4.344 4.470 0.000 0.000 0.227 9 S C 2.051 176.641 174.600 -0.017 0.000 1.026 9 S CA 1.127 59.312 58.200 -0.025 0.000 0.981 9 S CB -0.144 63.047 63.200 -0.016 0.000 0.818 9 S HN 0.432 nan 8.310 nan 0.000 0.472 10 A N 1.042 123.842 122.820 -0.034 0.000 1.930 10 A HA 0.000 4.320 4.320 0.000 0.000 0.217 10 A C 2.314 179.893 177.584 -0.008 0.000 1.175 10 A CA 1.223 53.246 52.037 -0.023 0.000 0.627 10 A CB -0.734 18.238 19.000 -0.046 0.000 0.815 10 A HN 0.343 nan 8.150 nan 0.000 0.443 11 V N -0.470 119.390 119.914 -0.090 0.000 2.323 11 V HA -0.192 3.928 4.120 0.000 0.000 0.244 11 V C 2.759 178.880 176.094 0.046 0.000 1.041 11 V CA 2.428 64.627 62.300 -0.169 0.000 1.025 11 V CB -1.062 30.509 31.823 -0.420 0.000 0.656 11 V HN 0.596 nan 8.190 nan 0.000 0.451 12 T N 0.488 115.053 114.554 0.018 0.000 2.684 12 T HA -0.193 4.157 4.350 0.000 0.000 0.267 12 T C 2.041 176.821 174.700 0.133 0.000 1.036 12 T CA 1.762 63.908 62.100 0.076 0.000 1.148 12 T CB -0.448 68.435 68.868 0.025 0.000 0.863 12 T HN 0.561 nan 8.240 nan 0.000 0.436 13 A N 1.350 124.224 122.820 0.090 0.000 1.902 13 A HA 0.038 4.358 4.320 0.000 0.000 0.217 13 A C 2.257 179.900 177.584 0.100 0.000 1.181 13 A CA 0.986 53.074 52.037 0.085 0.000 0.623 13 A CB -0.706 18.325 19.000 0.053 0.000 0.818 13 A HN 0.408 nan 8.150 nan 0.000 0.443 14 L N -1.513 119.769 121.223 0.098 0.000 2.240 14 L HA -0.065 4.275 4.340 0.000 0.000 0.211 14 L C 2.120 179.021 176.870 0.052 0.000 1.106 14 L CA 1.343 56.169 54.840 -0.025 0.000 0.793 14 L CB -0.759 41.278 42.059 -0.037 0.000 0.927 14 L HN 0.758 nan 8.230 nan 0.000 0.446 15 W N 0.801 122.140 121.300 0.065 0.000 2.443 15 W HA -0.099 4.561 4.660 0.000 0.000 0.296 15 W C 2.022 178.601 176.519 0.099 0.000 1.202 15 W CA 1.303 58.709 57.345 0.101 0.000 1.312 15 W CB -0.312 29.227 29.460 0.132 0.000 1.120 15 W HN 0.279 nan 8.180 nan 0.000 0.536 16 G N 1.523 110.459 108.800 0.227 0.000 2.679 16 G HA2 -0.374 3.586 3.960 0.000 0.000 0.222 16 G HA3 -0.374 3.586 3.960 0.000 0.000 0.222 16 G C 1.402 176.344 174.900 0.071 0.000 1.164 16 G CA 1.479 46.657 45.100 0.129 0.000 0.769 16 G HN 0.318 nan 8.290 nan 0.000 0.610 17 K N -0.258 120.208 120.400 0.110 0.000 2.525 17 K HA 0.225 4.545 4.320 0.000 0.000 0.192 17 K C -0.017 176.679 176.600 0.159 0.000 1.029 17 K CA -0.330 56.067 56.287 0.183 0.000 1.029 17 K CB 0.504 33.237 32.500 0.388 0.000 0.814 17 K HN 0.183 nan 8.250 nan 0.000 0.503 18 V N 2.862 122.737 119.914 -0.064 0.000 2.383 18 V HA 0.005 4.125 4.120 0.000 0.000 0.275 18 V C 0.240 176.179 176.094 -0.258 0.000 1.036 18 V CA -0.961 61.174 62.300 -0.275 0.000 0.889 18 V CB 1.093 32.351 31.823 -0.941 0.000 0.985 18 V HN 0.318 nan 8.190 nan 0.000 0.459 19 N N 4.984 123.597 118.700 -0.144 0.000 2.399 19 N HA -0.035 4.705 4.740 0.000 0.000 0.284 19 N C 0.337 175.786 175.510 -0.102 0.000 1.283 19 N CA -0.328 52.674 53.050 -0.080 0.000 0.972 19 N CB 0.984 39.466 38.487 -0.008 0.000 1.328 19 N HN 0.621 nan 8.380 nan 0.000 0.486 20 V N 1.656 121.526 119.914 -0.072 0.000 2.516 20 V HA 0.053 4.173 4.120 0.000 0.000 0.240 20 V C 0.747 176.846 176.094 0.007 0.000 1.084 20 V CA 0.273 62.569 62.300 -0.008 0.000 1.254 20 V CB -0.629 31.225 31.823 0.052 0.000 1.224 20 V HN 0.724 nan 8.190 nan 0.000 0.480 21 D N 1.699 122.095 120.400 -0.006 0.000 2.433 21 D HA -0.152 4.488 4.640 0.000 0.000 0.526 21 D C 1.371 177.666 176.300 -0.008 0.000 0.339 21 D CA 0.631 54.633 54.000 0.004 0.000 0.970 21 D CB -0.509 40.295 40.800 0.007 0.000 1.859 21 D HN 0.519 nan 8.370 nan 0.000 0.552 22 E N 1.065 121.260 120.200 -0.008 0.000 2.208 22 E HA -0.057 4.293 4.350 0.000 0.000 0.193 22 E C 2.171 178.765 176.600 -0.010 0.000 0.988 22 E CA 1.252 57.659 56.400 0.013 0.000 0.828 22 E CB 0.473 30.207 29.700 0.057 0.000 0.763 22 E HN 0.180 nan 8.360 nan 0.000 0.478 23 V N 0.375 120.230 119.914 -0.099 0.000 2.270 23 V HA -0.183 3.937 4.120 0.000 0.000 0.245 23 V C 2.407 178.432 176.094 -0.115 0.000 1.043 23 V CA 1.917 64.090 62.300 -0.212 0.000 1.014 23 V CB -1.245 30.368 31.823 -0.350 0.000 0.645 23 V HN 0.385 nan 8.190 nan 0.000 0.447 24 G N 0.359 109.122 108.800 -0.061 0.000 2.505 24 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 24 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 24 G C 1.592 176.487 174.900 -0.007 0.000 1.145 24 G CA 1.280 46.373 45.100 -0.012 0.000 0.761 24 G HN 0.623 nan 8.290 nan 0.000 0.571 25 G N 0.105 108.900 108.800 -0.010 0.000 2.414 25 G HA2 -0.146 3.814 3.960 0.000 0.000 0.215 25 G HA3 -0.146 3.814 3.960 0.000 0.000 0.215 25 G C 1.566 176.455 174.900 -0.018 0.000 1.188 25 G CA 1.123 46.221 45.100 -0.003 0.000 0.783 25 G HN 0.508 nan 8.290 nan 0.000 0.537 26 E N 0.271 120.451 120.200 -0.033 0.000 2.051 26 E HA -0.061 4.289 4.350 0.000 0.000 0.192 26 E C 2.895 179.457 176.600 -0.064 0.000 0.991 26 E CA 0.837 57.206 56.400 -0.050 0.000 0.799 26 E CB -0.204 29.463 29.700 -0.055 0.000 0.748 26 E HN 0.325 nan 8.360 nan 0.000 0.449 27 A N 0.940 123.718 122.820 -0.070 0.000 1.884 27 A HA -0.242 4.078 4.320 0.000 0.000 0.219 27 A C 2.135 179.705 177.584 -0.024 0.000 1.197 27 A CA 1.508 53.508 52.037 -0.061 0.000 0.637 27 A CB -0.862 18.095 19.000 -0.070 0.000 0.827 27 A HN 0.306 nan 8.150 nan 0.000 0.450 28 L N -0.284 120.934 121.223 -0.009 0.000 1.989 28 L HA -0.115 4.225 4.340 0.000 0.000 0.211 28 L C 2.720 179.562 176.870 -0.047 0.000 1.071 28 L CA 2.233 57.066 54.840 -0.011 0.000 0.749 28 L CB -0.978 41.084 42.059 0.005 0.000 0.890 28 L HN 0.411 nan 8.230 nan 0.000 0.431 29 G N -1.038 107.736 108.800 -0.043 0.000 2.469 29 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 29 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 29 G C 1.643 176.514 174.900 -0.048 0.000 1.150 29 G CA 0.671 45.744 45.100 -0.046 0.000 0.763 29 G HN 0.291 nan 8.290 nan 0.000 0.561 30 R N -0.295 120.176 120.500 -0.049 0.000 2.115 30 R HA 0.060 4.400 4.340 0.000 0.000 0.230 30 R C 2.463 178.753 176.300 -0.015 0.000 1.111 30 R CA 0.739 56.808 56.100 -0.052 0.000 0.976 30 R CB -0.843 29.419 30.300 -0.064 0.000 0.870 30 R HN 0.444 nan 8.270 nan 0.000 0.445 31 L N 0.909 122.142 121.223 0.018 0.000 2.027 31 L HA -0.078 4.262 4.340 0.000 0.000 0.206 31 L C 1.889 178.770 176.870 0.018 0.000 1.074 31 L CA 1.455 56.342 54.840 0.078 0.000 0.745 31 L CB -0.346 41.747 42.059 0.058 0.000 0.898 31 L HN -0.008 nan 8.230 nan 0.000 0.433 32 L N -1.383 119.823 121.223 -0.029 0.000 2.622 32 L HA -0.071 4.269 4.340 0.000 0.000 0.233 32 L C 1.674 178.511 176.870 -0.054 0.000 1.156 32 L CA 0.452 55.269 54.840 -0.039 0.000 0.866 32 L CB -0.156 41.876 42.059 -0.045 0.000 0.980 32 L HN 0.125 nan 8.230 nan 0.000 0.448 33 V N -2.918 116.950 119.914 -0.076 0.000 2.911 33 V HA 0.005 4.125 4.120 0.000 0.000 0.237 33 V C 1.862 177.859 176.094 -0.163 0.000 1.156 33 V CA 0.634 62.878 62.300 -0.093 0.000 1.180 33 V CB 0.741 32.517 31.823 -0.078 0.000 0.932 33 V HN 0.050 nan 8.190 nan 0.000 0.483 34 V N -0.840 118.922 119.914 -0.253 0.000 2.719 34 V HA -0.041 4.079 4.120 0.000 0.000 0.252 34 V C 0.444 176.080 176.094 -0.763 0.000 1.065 34 V CA 1.250 63.248 62.300 -0.503 0.000 1.086 34 V CB -0.554 30.887 31.823 -0.636 0.000 0.700 34 V HN 0.624 nan 8.190 nan 0.000 0.467 35 Y N -0.850 119.256 120.300 -0.323 0.000 2.681 35 Y HA 0.409 4.959 4.550 -0.000 0.000 0.347 35 Y C -2.121 173.346 175.900 -0.722 0.000 1.029 35 Y CA -2.400 55.244 58.100 -0.760 0.000 1.279 35 Y CB 0.860 38.694 38.460 -1.042 0.000 1.096 35 Y HN 0.105 nan 8.280 nan 0.000 0.580 36 P HA -0.126 nan 4.420 nan 0.000 0.223 36 P C 1.300 178.623 177.300 0.039 0.000 1.151 36 P CA 1.208 64.273 63.100 -0.059 0.000 0.787 36 P CB -0.003 31.724 31.700 0.045 0.000 0.788 37 W N 0.615 121.999 121.300 0.139 0.000 2.350 37 W HA -0.170 4.490 4.660 0.000 0.000 0.289 37 W C 1.496 178.120 176.519 0.174 0.000 1.215 37 W CA 1.742 59.157 57.345 0.117 0.000 1.236 37 W CB -2.684 26.838 29.460 0.103 0.000 1.130 37 W HN -0.082 nan 8.180 nan 0.000 0.541 38 T N -1.315 113.207 114.554 -0.053 0.000 2.996 38 T HA -0.257 4.093 4.350 0.000 0.000 0.271 38 T C 1.499 176.447 174.700 0.415 0.000 1.126 38 T CA 1.754 64.018 62.100 0.273 0.000 1.103 38 T CB -0.588 68.340 68.868 0.100 0.000 0.870 38 T HN 0.513 nan 8.240 nan 0.000 0.528 39 Q N 0.722 120.661 119.800 0.232 0.000 2.124 39 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 39 Q C 2.515 178.605 176.000 0.149 0.000 0.977 39 Q CA 1.401 57.337 55.803 0.221 0.000 0.850 39 Q CB -0.271 28.540 28.738 0.121 0.000 0.901 39 Q HN 0.626 nan 8.270 nan 0.000 0.429 40 R N 0.334 120.841 120.500 0.012 0.000 2.140 40 R HA -0.211 4.129 4.340 0.000 0.000 0.250 40 R C 1.515 177.601 176.300 -0.358 0.000 1.150 40 R CA 1.814 57.784 56.100 -0.216 0.000 0.966 40 R CB -0.324 29.747 30.300 -0.383 0.000 0.869 40 R HN 0.226 nan 8.270 nan 0.000 0.445 41 F N -1.103 118.743 119.950 -0.174 0.000 2.699 41 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 41 F C 0.920 176.186 175.800 -0.890 0.000 1.154 41 F CA 0.523 58.208 58.000 -0.525 0.000 1.457 41 F CB 0.230 38.805 39.000 -0.709 0.000 1.106 41 F HN 0.011 nan 8.300 nan 0.000 0.585 42 F N -1.500 118.350 119.950 -0.166 0.000 2.767 42 F HA 0.159 4.686 4.527 0.000 0.000 0.323 42 F C 1.629 177.282 175.800 -0.244 0.000 1.091 42 F CA -0.471 57.227 58.000 -0.503 0.000 1.192 42 F CB -0.431 38.120 39.000 -0.749 0.000 1.056 42 F HN -0.190 nan 8.300 nan 0.000 0.571 43 E N 0.405 120.620 120.200 0.025 0.000 2.434 43 E HA -0.399 3.951 4.350 0.000 0.000 0.245 43 E C 1.606 178.274 176.600 0.113 0.000 1.097 43 E CA 2.131 58.565 56.400 0.056 0.000 1.123 43 E CB -0.565 29.135 29.700 -0.000 0.000 0.977 43 E HN 0.191 nan 8.360 nan 0.000 0.480 44 S N -0.673 115.090 115.700 0.104 0.000 3.048 44 S HA -0.017 4.453 4.470 0.000 0.000 0.254 44 S C 0.492 175.310 174.600 0.363 0.000 1.084 44 S CA -0.111 58.189 58.200 0.166 0.000 1.195 44 S CB -0.285 62.984 63.200 0.114 0.000 0.870 44 S HN 0.196 nan 8.310 nan 0.000 0.483 45 F N 0.594 120.598 119.950 0.090 0.000 2.532 45 F HA 0.534 5.061 4.527 0.000 0.000 0.278 45 F C 1.692 177.526 175.800 0.057 0.000 0.975 45 F CA 0.435 58.489 58.000 0.089 0.000 1.292 45 F CB 0.162 39.237 39.000 0.125 0.000 1.112 45 F HN 0.455 nan 8.300 nan 0.000 0.703 46 G N -0.539 108.406 108.800 0.242 0.000 2.591 46 G HA2 0.090 4.050 3.960 0.000 0.000 0.104 46 G HA3 0.090 4.050 3.960 0.000 0.000 0.104 46 G C -1.800 173.163 174.900 0.106 0.000 1.097 46 G CA -0.452 44.722 45.100 0.123 0.000 1.076 46 G HN -0.029 nan 8.290 nan 0.000 0.485 47 D N 1.278 121.722 120.400 0.074 0.000 2.193 47 D HA 0.581 5.221 4.640 0.000 0.000 0.244 47 D C 0.152 176.486 176.300 0.057 0.000 1.064 47 D CA -0.269 53.765 54.000 0.056 0.000 0.845 47 D CB 2.318 43.139 40.800 0.035 0.000 1.148 47 D HN 0.378 nan 8.370 nan 0.000 0.464 48 L N 0.936 122.191 121.223 0.053 0.000 3.606 48 L HA -0.018 4.322 4.340 0.000 0.000 0.336 48 L C 1.585 178.474 176.870 0.032 0.000 1.300 48 L CA -0.147 54.721 54.840 0.047 0.000 1.050 48 L CB 0.474 42.574 42.059 0.068 0.000 1.439 48 L HN 0.304 nan 8.230 nan 0.000 0.621 49 S N -1.245 114.471 115.700 0.028 0.000 2.515 49 S HA 0.046 4.516 4.470 0.000 0.000 0.231 49 S C 0.861 175.469 174.600 0.013 0.000 0.987 49 S CA 0.610 58.823 58.200 0.022 0.000 0.936 49 S CB -0.453 62.759 63.200 0.021 0.000 0.766 49 S HN 0.432 nan 8.310 nan 0.000 0.528 50 T N -1.802 112.757 114.554 0.009 0.000 2.916 50 T HA 0.480 4.830 4.350 0.000 0.000 0.305 50 T C -2.795 171.903 174.700 -0.005 0.000 1.119 50 T CA -1.726 60.374 62.100 0.001 0.000 1.008 50 T CB 1.931 70.800 68.868 0.001 0.000 1.129 50 T HN -0.224 nan 8.240 nan 0.000 0.480 51 P HA -0.115 nan 4.420 nan 0.000 0.219 51 P C 0.501 177.790 177.300 -0.018 0.000 1.144 51 P CA 1.141 64.229 63.100 -0.021 0.000 0.806 51 P CB 0.184 31.867 31.700 -0.028 0.000 0.771 52 D N -0.410 119.983 120.400 -0.013 0.000 2.216 52 D HA 0.039 4.679 4.640 0.000 0.000 0.208 52 D C 2.088 178.384 176.300 -0.007 0.000 0.960 52 D CA 0.893 54.886 54.000 -0.012 0.000 0.861 52 D CB -0.471 40.323 40.800 -0.010 0.000 0.985 52 D HN 0.085 nan 8.370 nan 0.000 0.493 53 A N 1.006 123.825 122.820 -0.002 0.000 2.024 53 A HA -0.118 4.202 4.320 0.000 0.000 0.220 53 A C 2.409 179.998 177.584 0.009 0.000 1.164 53 A CA 1.139 53.179 52.037 0.005 0.000 0.643 53 A CB -0.451 18.556 19.000 0.011 0.000 0.806 53 A HN 0.142 nan 8.150 nan 0.000 0.451 54 V N -1.463 118.454 119.914 0.004 0.000 2.379 54 V HA -0.144 3.976 4.120 0.000 0.000 0.243 54 V C 2.441 178.532 176.094 -0.005 0.000 1.035 54 V CA 1.875 64.178 62.300 0.006 0.000 1.035 54 V CB -0.606 31.215 31.823 -0.004 0.000 0.673 54 V HN 0.507 nan 8.190 nan 0.000 0.457 55 M N 1.581 121.172 119.600 -0.015 0.000 2.175 55 M HA 0.044 4.524 4.480 0.000 0.000 0.264 55 M C 1.920 178.210 176.300 -0.018 0.000 1.063 55 M CA 1.795 57.082 55.300 -0.021 0.000 1.119 55 M CB -0.961 31.623 32.600 -0.027 0.000 1.377 55 M HN 0.325 nan 8.290 nan 0.000 0.415 56 G N -0.584 108.207 108.800 -0.015 0.000 2.650 56 G HA2 -0.116 3.844 3.960 0.000 0.000 0.214 56 G HA3 -0.116 3.844 3.960 0.000 0.000 0.214 56 G C 0.710 175.599 174.900 -0.017 0.000 1.136 56 G CA -0.164 44.927 45.100 -0.016 0.000 0.789 56 G HN 0.405 nan 8.290 nan 0.000 0.536 57 N N 1.387 120.079 118.700 -0.013 0.000 2.440 57 N HA 0.046 4.786 4.740 0.000 0.000 0.265 57 N C -1.325 174.156 175.510 -0.047 0.000 1.239 57 N CA -1.013 52.024 53.050 -0.020 0.000 0.909 57 N CB 1.979 40.470 38.487 0.008 0.000 1.066 57 N HN 0.054 nan 8.380 nan 0.000 0.474 58 P HA 0.011 nan 4.420 nan 0.000 0.235 58 P C 0.635 177.852 177.300 -0.138 0.000 1.177 58 P CA 0.811 63.864 63.100 -0.080 0.000 0.785 58 P CB 0.594 32.254 31.700 -0.066 0.000 0.885 59 K N -0.050 120.201 120.400 -0.248 0.000 2.031 59 K HA -0.012 4.308 4.320 0.000 0.000 0.205 59 K C 2.089 178.428 176.600 -0.434 0.000 1.049 59 K CA 0.984 56.955 56.287 -0.526 0.000 0.939 59 K CB -0.796 31.105 32.500 -0.999 0.000 0.717 59 K HN -0.081 nan 8.250 nan 0.000 0.438 60 V N 2.575 122.369 119.914 -0.200 0.000 2.324 60 V HA -0.307 3.813 4.120 0.000 0.000 0.250 60 V C 2.170 178.292 176.094 0.046 0.000 1.060 60 V CA 1.779 64.121 62.300 0.071 0.000 1.042 60 V CB -0.461 31.398 31.823 0.059 0.000 0.650 60 V HN 0.321 nan 8.190 nan 0.000 0.450 61 K N 0.191 120.587 120.400 -0.008 0.000 2.002 61 K HA -0.156 4.164 4.320 0.000 0.000 0.209 61 K C 2.325 178.939 176.600 0.024 0.000 1.048 61 K CA 1.631 57.919 56.287 0.001 0.000 0.930 61 K CB -0.503 31.986 32.500 -0.018 0.000 0.714 61 K HN 0.481 nan 8.250 nan 0.000 0.438 62 A N 0.958 123.782 122.820 0.006 0.000 1.972 62 A HA -0.210 4.110 4.320 0.000 0.000 0.219 62 A C 1.937 179.587 177.584 0.109 0.000 1.169 62 A CA 1.755 53.809 52.037 0.028 0.000 0.635 62 A CB -0.653 18.336 19.000 -0.019 0.000 0.810 62 A HN 0.393 nan 8.150 nan 0.000 0.446 63 H N -0.434 118.685 119.070 0.080 0.000 2.363 63 H HA 0.065 4.621 4.556 0.000 0.000 0.301 63 H C 2.132 177.554 175.328 0.155 0.000 1.074 63 H CA 1.534 57.696 56.048 0.189 0.000 1.354 63 H CB -0.596 29.394 29.762 0.381 0.000 1.397 63 H HN 0.316 nan 8.280 nan 0.000 0.516 64 G N 0.517 109.363 108.800 0.077 0.000 2.532 64 G HA2 -0.302 3.658 3.960 0.000 0.000 0.222 64 G HA3 -0.302 3.658 3.960 0.000 0.000 0.222 64 G C 1.368 176.270 174.900 0.003 0.000 1.102 64 G CA 1.042 46.151 45.100 0.017 0.000 0.742 64 G HN 0.470 nan 8.290 nan 0.000 0.577 65 K N -0.067 120.337 120.400 0.006 0.000 2.365 65 K HA 0.120 4.440 4.320 0.000 0.000 0.197 65 K C 2.216 178.836 176.600 0.033 0.000 1.042 65 K CA 0.523 56.827 56.287 0.028 0.000 0.987 65 K CB 0.134 32.653 32.500 0.032 0.000 0.779 65 K HN 0.223 nan 8.250 nan 0.000 0.484 66 K N 0.593 120.979 120.400 -0.023 0.000 2.063 66 K HA 0.014 4.334 4.320 0.000 0.000 0.204 66 K C 2.075 178.688 176.600 0.022 0.000 1.039 66 K CA 0.680 56.961 56.287 -0.011 0.000 0.957 66 K CB -0.127 32.340 32.500 -0.054 0.000 0.764 66 K HN -0.142 nan 8.250 nan 0.000 0.447 67 V N 2.358 122.246 119.914 -0.044 0.000 2.250 67 V HA -0.286 3.834 4.120 0.000 0.000 0.253 67 V C 2.270 178.530 176.094 0.277 0.000 1.065 67 V CA 1.871 64.229 62.300 0.097 0.000 1.039 67 V CB -0.493 31.381 31.823 0.085 0.000 0.647 67 V HN 0.266 nan 8.190 nan 0.000 0.446 68 L N 0.197 121.568 121.223 0.246 0.000 2.478 68 L HA 0.100 4.440 4.340 0.000 0.000 0.223 68 L C 2.216 179.298 176.870 0.354 0.000 1.140 68 L CA 1.159 56.207 54.840 0.347 0.000 0.842 68 L CB -0.429 41.754 42.059 0.206 0.000 0.953 68 L HN 0.377 nan 8.230 nan 0.000 0.452 69 G N -1.340 107.598 108.800 0.231 0.000 2.408 69 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 69 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 69 G C 1.654 176.651 174.900 0.161 0.000 1.156 69 G CA 0.527 45.741 45.100 0.190 0.000 0.793 69 G HN 0.454 nan 8.290 nan 0.000 0.535 70 A N 0.352 123.256 122.820 0.141 0.000 1.940 70 A HA 0.077 4.397 4.320 0.000 0.000 0.219 70 A C 2.129 179.795 177.584 0.137 0.000 1.176 70 A CA 1.165 53.251 52.037 0.083 0.000 0.631 70 A CB -0.547 18.520 19.000 0.111 0.000 0.814 70 A HN 0.316 nan 8.150 nan 0.000 0.446 71 F N 0.809 120.854 119.950 0.158 0.000 2.051 71 F HA -0.213 4.314 4.527 -0.000 0.000 0.296 71 F C 2.899 178.674 175.800 -0.042 0.000 1.122 71 F CA 1.993 60.053 58.000 0.100 0.000 1.201 71 F CB -0.288 38.762 39.000 0.084 0.000 0.978 71 F HN 0.197 nan 8.300 nan 0.000 0.472 72 S N -0.323 115.502 115.700 0.208 0.000 2.369 72 S HA -0.297 4.173 4.470 0.000 0.000 0.225 72 S C 1.544 176.143 174.600 -0.002 0.000 1.043 72 S CA 1.819 60.042 58.200 0.039 0.000 1.074 72 S CB -0.653 62.718 63.200 0.286 0.000 0.962 72 S HN 0.336 nan 8.310 nan 0.000 0.433 73 D N 0.639 121.067 120.400 0.047 0.000 2.411 73 D HA 0.013 4.653 4.640 0.000 0.000 0.226 73 D C 1.673 178.000 176.300 0.045 0.000 0.988 73 D CA 0.719 54.743 54.000 0.040 0.000 0.938 73 D CB -0.485 40.306 40.800 -0.015 0.000 0.883 73 D HN 0.470 nan 8.370 nan 0.000 0.525 74 G N -0.673 108.130 108.800 0.005 0.000 2.545 74 G HA2 -0.049 3.911 3.960 0.000 0.000 0.212 74 G HA3 -0.049 3.911 3.960 0.000 0.000 0.212 74 G C 1.539 176.444 174.900 0.009 0.000 1.144 74 G CA -0.165 44.969 45.100 0.058 0.000 0.813 74 G HN 0.283 nan 8.290 nan 0.000 0.531 75 L N 0.796 121.963 121.223 -0.093 0.000 2.376 75 L HA 0.110 4.450 4.340 0.000 0.000 0.219 75 L C 2.993 179.760 176.870 -0.171 0.000 1.133 75 L CA 0.709 55.443 54.840 -0.178 0.000 0.816 75 L CB -0.042 41.815 42.059 -0.336 0.000 0.933 75 L HN 0.273 nan 8.230 nan 0.000 0.449 76 A N -1.740 120.965 122.820 -0.192 0.000 2.169 76 A HA -0.023 4.297 4.320 0.000 0.000 0.212 76 A C 1.117 178.342 177.584 -0.598 0.000 1.153 76 A CA 0.550 52.359 52.037 -0.380 0.000 0.756 76 A CB -0.205 18.530 19.000 -0.442 0.000 0.813 76 A HN 0.433 nan 8.150 nan 0.000 0.471 77 H N -0.568 118.444 119.070 -0.097 0.000 2.676 77 H HA 0.287 4.843 4.556 0.000 0.000 0.238 77 H C 0.682 175.956 175.328 -0.089 0.000 1.276 77 H CA -0.303 55.686 56.048 -0.097 0.000 0.983 77 H CB 0.051 29.736 29.762 -0.128 0.000 2.000 77 H HN 0.301 nan 8.280 nan 0.000 0.584 78 L N 0.715 121.915 121.223 -0.038 0.000 2.265 78 L HA -0.180 4.160 4.340 0.000 0.000 0.215 78 L C 2.312 179.130 176.870 -0.086 0.000 1.117 78 L CA 1.439 56.241 54.840 -0.063 0.000 0.782 78 L CB -0.083 41.919 42.059 -0.095 0.000 0.914 78 L HN 0.366 nan 8.230 nan 0.000 0.441 79 D N -1.092 119.268 120.400 -0.067 0.000 2.277 79 D HA -0.177 4.463 4.640 0.000 0.000 0.208 79 D C 1.031 177.295 176.300 -0.060 0.000 0.962 79 D CA 0.649 54.601 54.000 -0.079 0.000 0.865 79 D CB -0.268 40.505 40.800 -0.045 0.000 0.939 79 D HN 0.219 nan 8.370 nan 0.000 0.510 80 N N -0.169 118.518 118.700 -0.022 0.000 2.699 80 N HA 0.108 4.848 4.740 0.000 0.000 0.317 80 N C 0.674 176.157 175.510 -0.045 0.000 1.661 80 N CA -0.265 52.762 53.050 -0.039 0.000 0.979 80 N CB 0.149 38.615 38.487 -0.034 0.000 1.329 80 N HN -0.114 nan 8.380 nan 0.000 0.497 81 L N 0.792 122.000 121.223 -0.025 0.000 1.976 81 L HA -0.025 4.315 4.340 0.000 0.000 0.209 81 L C 1.952 178.870 176.870 0.079 0.000 1.071 81 L CA 1.715 56.595 54.840 0.065 0.000 0.746 81 L CB -0.592 41.478 42.059 0.017 0.000 0.890 81 L HN 0.340 nan 8.230 nan 0.000 0.432 82 K N -0.966 119.397 120.400 -0.061 0.000 2.074 82 K HA -0.155 4.165 4.320 0.000 0.000 0.209 82 K C 1.995 178.544 176.600 -0.084 0.000 1.048 82 K CA 1.416 57.619 56.287 -0.140 0.000 0.926 82 K CB -0.661 31.631 32.500 -0.348 0.000 0.713 82 K HN 0.474 nan 8.250 nan 0.000 0.444 83 G N 0.677 109.417 108.800 -0.100 0.000 2.394 83 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 83 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 83 G C 1.473 176.276 174.900 -0.161 0.000 1.165 83 G CA 0.973 46.009 45.100 -0.107 0.000 0.784 83 G HN 0.195 nan 8.290 nan 0.000 0.535 84 T N 0.983 115.398 114.554 -0.233 0.000 2.720 84 T HA -0.098 4.252 4.350 0.000 0.000 0.268 84 T C 1.487 175.854 174.700 -0.555 0.000 1.037 84 T CA 0.901 62.723 62.100 -0.464 0.000 1.144 84 T CB -0.295 68.210 68.868 -0.604 0.000 0.864 84 T HN 0.260 nan 8.240 nan 0.000 0.444 85 F N 0.521 120.370 119.950 -0.169 0.000 2.668 85 F HA 0.535 5.062 4.527 0.000 0.000 0.297 85 F C 1.906 177.639 175.800 -0.112 0.000 1.124 85 F CA -0.641 57.258 58.000 -0.168 0.000 1.353 85 F CB -0.246 38.615 39.000 -0.231 0.000 0.992 85 F HN 0.089 nan 8.300 nan 0.000 0.524 86 A N -0.164 122.661 122.820 0.008 0.000 1.898 86 A HA -0.120 4.200 4.320 0.000 0.000 0.216 86 A C 2.230 179.829 177.584 0.026 0.000 1.181 86 A CA 2.196 54.250 52.037 0.028 0.000 0.620 86 A CB -0.854 18.144 19.000 -0.003 0.000 0.819 86 A HN 0.301 nan 8.150 nan 0.000 0.442 87 T N 0.193 114.747 114.554 -0.000 0.000 2.978 87 T HA 0.079 4.429 4.350 0.000 0.000 0.262 87 T C 1.767 176.493 174.700 0.044 0.000 1.063 87 T CA 0.971 63.075 62.100 0.007 0.000 1.140 87 T CB -0.250 68.609 68.868 -0.015 0.000 0.886 87 T HN 0.318 nan 8.240 nan 0.000 0.470 88 L N 0.902 122.165 121.223 0.067 0.000 2.093 88 L HA -0.072 4.268 4.340 0.000 0.000 0.208 88 L C 2.877 179.853 176.870 0.176 0.000 1.085 88 L CA 0.915 55.844 54.840 0.148 0.000 0.755 88 L CB -0.543 41.602 42.059 0.144 0.000 0.904 88 L HN 0.277 nan 8.230 nan 0.000 0.435 89 S N -0.283 115.478 115.700 0.102 0.000 2.356 89 S HA -0.240 4.230 4.470 0.000 0.000 0.223 89 S C 1.928 176.589 174.600 0.102 0.000 1.032 89 S CA 1.515 59.793 58.200 0.130 0.000 1.005 89 S CB -0.090 63.190 63.200 0.133 0.000 0.867 89 S HN 0.394 nan 8.310 nan 0.000 0.449 90 E N -0.020 120.202 120.200 0.037 0.000 2.085 90 E HA -0.195 4.155 4.350 0.000 0.000 0.194 90 E C 2.084 178.653 176.600 -0.051 0.000 0.994 90 E CA 1.446 57.827 56.400 -0.031 0.000 0.801 90 E CB -0.230 29.461 29.700 -0.016 0.000 0.743 90 E HN 0.515 nan 8.360 nan 0.000 0.453 91 L N -0.083 121.145 121.223 0.008 0.000 2.027 91 L HA -0.157 4.183 4.340 0.000 0.000 0.206 91 L C 1.951 178.769 176.870 -0.087 0.000 1.074 91 L CA 1.923 56.742 54.840 -0.036 0.000 0.745 91 L CB -0.304 41.757 42.059 0.003 0.000 0.898 91 L HN 0.114 nan 8.230 nan 0.000 0.433 92 H N -1.909 117.157 119.070 -0.006 0.000 2.457 92 H HA -0.125 4.431 4.556 0.000 0.000 0.294 92 H C 2.254 177.572 175.328 -0.017 0.000 1.064 92 H CA 1.577 57.673 56.048 0.081 0.000 1.330 92 H CB -0.320 29.644 29.762 0.337 0.000 1.395 92 H HN 0.567 nan 8.280 nan 0.000 0.541 93 C N 0.011 119.203 119.300 -0.181 0.000 2.611 93 C HA -0.020 4.440 4.460 0.000 0.000 0.283 93 C C 2.080 176.826 174.990 -0.406 0.000 1.340 93 C CA 0.652 59.289 59.018 -0.634 0.000 1.716 93 C CB -0.261 26.693 27.740 -1.311 0.000 2.134 93 C HN 0.476 nan 8.230 nan 0.000 0.526 94 D N 0.309 120.522 120.400 -0.311 0.000 2.213 94 D HA -0.000 4.640 4.640 0.000 0.000 0.205 94 D C 2.144 178.255 176.300 -0.315 0.000 0.961 94 D CA 1.123 54.993 54.000 -0.216 0.000 0.853 94 D CB -0.163 40.567 40.800 -0.117 0.000 0.967 94 D HN 0.577 nan 8.370 nan 0.000 0.496 95 K N -0.741 119.433 120.400 -0.375 0.000 2.350 95 K HA 0.292 4.612 4.320 0.000 0.000 0.196 95 K C 1.698 178.029 176.600 -0.448 0.000 1.084 95 K CA 0.136 56.240 56.287 -0.305 0.000 0.967 95 K CB 0.835 33.243 32.500 -0.153 0.000 0.950 95 K HN -0.001 nan 8.250 nan 0.000 0.512 96 L N -0.548 120.374 121.223 -0.501 0.000 2.575 96 L HA 0.190 4.530 4.340 0.000 0.000 0.228 96 L C -0.409 176.384 176.870 -0.129 0.000 1.075 96 L CA 0.058 54.730 54.840 -0.281 0.000 0.867 96 L CB -0.123 41.763 42.059 -0.287 0.000 1.097 96 L HN 0.295 nan 8.230 nan 0.000 0.485 97 H N -1.664 117.453 119.070 0.078 0.000 2.791 97 H HA -0.118 4.438 4.556 0.000 0.000 0.302 97 H C -0.199 175.278 175.328 0.247 0.000 1.198 97 H CA 0.057 56.193 56.048 0.146 0.000 1.145 97 H CB -2.341 27.499 29.762 0.130 0.000 1.385 97 H HN 0.047 nan 8.280 nan 0.000 0.409 98 V N 0.482 120.497 119.914 0.169 0.000 2.583 98 V HA 0.040 4.160 4.120 0.000 0.000 0.287 98 V C 1.142 177.256 176.094 0.033 0.000 1.051 98 V CA -0.419 61.839 62.300 -0.071 0.000 1.010 98 V CB 1.529 33.140 31.823 -0.353 0.000 0.988 98 V HN 0.393 nan 8.190 nan 0.000 0.478 99 D N 5.496 125.879 120.400 -0.029 0.000 2.389 99 D HA 0.121 4.761 4.640 0.000 0.000 0.247 99 D C -1.629 174.327 176.300 -0.574 0.000 1.128 99 D CA -1.400 52.511 54.000 -0.148 0.000 0.884 99 D CB 2.173 42.941 40.800 -0.054 0.000 1.194 99 D HN 0.254 nan 8.370 nan 0.000 0.441 100 P HA -0.156 nan 4.420 nan 0.000 0.218 100 P C 1.000 177.922 177.300 -0.631 0.000 1.148 100 P CA 0.874 63.356 63.100 -1.030 0.000 0.822 100 P CB 0.295 31.608 31.700 -0.644 0.000 0.784 101 E N 0.219 120.207 120.200 -0.353 0.000 2.169 101 E HA -0.240 4.110 4.350 0.000 0.000 0.202 101 E C 1.674 178.171 176.600 -0.172 0.000 1.016 101 E CA 1.572 57.861 56.400 -0.185 0.000 0.817 101 E CB -1.042 28.599 29.700 -0.100 0.000 0.736 101 E HN 0.216 nan 8.360 nan 0.000 0.462 102 N N -0.581 117.966 118.700 -0.256 0.000 2.381 102 N HA -0.129 4.611 4.740 0.000 0.000 0.182 102 N C 1.425 176.866 175.510 -0.115 0.000 1.025 102 N CA 0.952 53.896 53.050 -0.176 0.000 0.888 102 N CB -0.263 38.142 38.487 -0.138 0.000 0.965 102 N HN 0.229 nan 8.380 nan 0.000 0.438 103 F N 1.548 121.441 119.950 -0.096 0.000 2.146 103 F HA 0.013 4.540 4.527 0.000 0.000 0.298 103 F C 2.530 178.283 175.800 -0.079 0.000 1.096 103 F CA 0.450 58.383 58.000 -0.113 0.000 1.275 103 F CB -0.930 37.958 39.000 -0.186 0.000 1.008 103 F HN -0.033 nan 8.300 nan 0.000 0.480 104 R N 0.622 121.171 120.500 0.081 0.000 2.105 104 R HA -0.159 4.181 4.340 0.000 0.000 0.239 104 R C 2.108 178.407 176.300 -0.002 0.000 1.135 104 R CA 1.221 57.341 56.100 0.033 0.000 0.967 104 R CB -0.417 29.884 30.300 0.002 0.000 0.861 104 R HN 0.326 nan 8.270 nan 0.000 0.442 105 L N 0.094 121.269 121.223 -0.080 0.000 2.109 105 L HA -0.167 4.173 4.340 0.000 0.000 0.207 105 L C 2.366 179.175 176.870 -0.101 0.000 1.086 105 L CA 0.427 55.133 54.840 -0.225 0.000 0.760 105 L CB -0.428 41.285 42.059 -0.577 0.000 0.910 105 L HN 0.230 nan 8.230 nan 0.000 0.437 106 L N 0.542 121.763 121.223 -0.002 0.000 2.056 106 L HA -0.010 4.330 4.340 0.000 0.000 0.207 106 L C 2.396 179.315 176.870 0.081 0.000 1.078 106 L CA 1.997 56.879 54.840 0.071 0.000 0.749 106 L CB -1.192 40.959 42.059 0.153 0.000 0.901 106 L HN 0.122 nan 8.230 nan 0.000 0.433 107 G N -0.627 108.246 108.800 0.122 0.000 2.469 107 G HA2 -0.368 3.592 3.960 0.000 0.000 0.219 107 G HA3 -0.368 3.592 3.960 0.000 0.000 0.219 107 G C 1.450 176.388 174.900 0.062 0.000 1.150 107 G CA 1.222 46.398 45.100 0.127 0.000 0.763 107 G HN 0.593 nan 8.290 nan 0.000 0.561 108 N N 0.012 118.746 118.700 0.056 0.000 2.188 108 N HA -0.091 4.649 4.740 0.000 0.000 0.184 108 N C 2.423 177.959 175.510 0.043 0.000 1.018 108 N CA 1.296 54.382 53.050 0.060 0.000 0.858 108 N CB -0.096 38.438 38.487 0.078 0.000 0.989 108 N HN 0.336 nan 8.380 nan 0.000 0.426 109 V N -0.233 119.707 119.914 0.043 0.000 2.548 109 V HA -0.066 4.054 4.120 0.000 0.000 0.249 109 V C 1.928 177.979 176.094 -0.071 0.000 1.055 109 V CA 1.102 63.409 62.300 0.010 0.000 1.065 109 V CB -0.694 31.157 31.823 0.046 0.000 0.681 109 V HN 0.291 nan 8.190 nan 0.000 0.462 110 L N 0.322 121.492 121.223 -0.089 0.000 2.046 110 L HA -0.091 4.249 4.340 0.000 0.000 0.208 110 L C 2.613 179.357 176.870 -0.210 0.000 1.077 110 L CA 2.442 57.175 54.840 -0.177 0.000 0.747 110 L CB -0.554 41.342 42.059 -0.272 0.000 0.896 110 L HN 0.346 nan 8.230 nan 0.000 0.432 111 V N -0.365 119.469 119.914 -0.134 0.000 2.287 111 V HA -0.365 3.755 4.120 0.000 0.000 0.248 111 V C 2.826 178.738 176.094 -0.303 0.000 1.053 111 V CA 1.943 64.146 62.300 -0.161 0.000 1.027 111 V CB -0.808 31.050 31.823 0.059 0.000 0.646 111 V HN 0.563 nan 8.190 nan 0.000 0.447 112 C N -0.738 118.468 119.300 -0.155 0.000 2.413 112 C HA -0.149 4.311 4.460 0.000 0.000 0.277 112 C C 2.772 177.655 174.990 -0.179 0.000 1.228 112 C CA 1.207 60.147 59.018 -0.129 0.000 1.731 112 C CB -0.856 26.849 27.740 -0.058 0.000 2.042 112 C HN 0.444 nan 8.230 nan 0.000 0.468 113 V N 0.812 120.601 119.914 -0.208 0.000 2.252 113 V HA -0.287 3.833 4.120 0.000 0.000 0.249 113 V C 2.333 178.305 176.094 -0.204 0.000 1.056 113 V CA 2.268 64.435 62.300 -0.221 0.000 1.022 113 V CB -0.702 30.981 31.823 -0.233 0.000 0.641 113 V HN 0.564 nan 8.190 nan 0.000 0.445 114 L N 0.090 121.098 121.223 -0.358 0.000 2.051 114 L HA -0.228 4.112 4.340 0.000 0.000 0.214 114 L C 2.315 178.990 176.870 -0.325 0.000 1.076 114 L CA 1.731 56.329 54.840 -0.403 0.000 0.758 114 L CB -0.669 40.913 42.059 -0.795 0.000 0.890 114 L HN 0.407 nan 8.230 nan 0.000 0.433 115 A N -2.295 120.194 122.820 -0.553 0.000 2.258 115 A HA -0.108 4.212 4.320 0.000 0.000 0.206 115 A C 1.748 179.364 177.584 0.053 0.000 1.222 115 A CA 0.610 52.519 52.037 -0.214 0.000 0.822 115 A CB -0.728 18.175 19.000 -0.163 0.000 0.804 115 A HN 0.472 nan 8.150 nan 0.000 0.483 116 H N -1.953 117.091 119.070 -0.043 0.000 2.348 116 H HA 0.075 4.631 4.556 0.000 0.000 0.306 116 H C 1.146 176.470 175.328 -0.007 0.000 1.034 116 H CA 0.478 56.527 56.048 0.000 0.000 1.395 116 H CB 0.114 29.892 29.762 0.027 0.000 1.495 116 H HN 0.696 nan 8.280 nan 0.000 0.616 117 H N -0.760 118.236 119.070 -0.123 0.000 2.560 117 H HA -0.092 4.464 4.556 0.000 0.000 0.283 117 H C 0.582 175.421 175.328 -0.815 0.000 1.028 117 H CA 1.004 56.752 56.048 -0.500 0.000 1.221 117 H CB 0.310 29.641 29.762 -0.718 0.000 1.363 117 H HN 0.293 nan 8.280 nan 0.000 0.594 118 F N -1.750 118.240 119.950 0.066 0.000 2.876 118 F HA 0.195 4.723 4.527 0.000 0.000 0.344 118 F C 2.027 177.866 175.800 0.065 0.000 1.029 118 F CA 0.259 58.298 58.000 0.065 0.000 1.154 118 F CB 0.468 39.529 39.000 0.102 0.000 1.040 118 F HN 0.135 nan 8.300 nan 0.000 0.576 119 G N 1.757 110.657 108.800 0.165 0.000 2.690 119 G HA2 -0.495 3.465 3.960 0.000 0.000 0.362 119 G HA3 -0.495 3.465 3.960 0.000 0.000 0.362 119 G C 1.369 176.370 174.900 0.169 0.000 1.132 119 G CA 1.565 46.730 45.100 0.108 0.000 0.922 119 G HN 0.321 nan 8.290 nan 0.000 0.595 120 K N 0.660 121.136 120.400 0.127 0.000 2.296 120 K HA 0.131 4.451 4.320 0.000 0.000 0.200 120 K C 2.401 179.083 176.600 0.136 0.000 1.048 120 K CA 1.013 57.368 56.287 0.114 0.000 0.966 120 K CB -0.010 32.532 32.500 0.070 0.000 0.754 120 K HN 0.578 nan 8.250 nan 0.000 0.466 121 E N -0.273 120.038 120.200 0.186 0.000 2.347 121 E HA -0.122 4.228 4.350 0.000 0.000 0.196 121 E C -0.206 176.507 176.600 0.188 0.000 1.008 121 E CA 0.263 56.774 56.400 0.185 0.000 0.852 121 E CB 0.156 30.009 29.700 0.256 0.000 0.783 121 E HN 0.127 nan 8.360 nan 0.000 0.505 122 F N 2.645 122.648 119.950 0.089 0.000 2.666 122 F HA 0.052 4.579 4.527 -0.000 0.000 0.362 122 F C 0.132 175.963 175.800 0.051 0.000 1.190 122 F CA -0.208 57.820 58.000 0.047 0.000 1.328 122 F CB -0.493 38.542 39.000 0.058 0.000 1.682 122 F HN -0.224 nan 8.300 nan 0.000 0.623 123 T N 1.416 115.914 114.554 -0.094 0.000 2.926 123 T HA 0.109 4.459 4.350 0.000 0.000 0.307 123 T C -1.403 173.190 174.700 -0.180 0.000 1.059 123 T CA -1.358 60.693 62.100 -0.083 0.000 1.122 123 T CB 1.032 69.869 68.868 -0.052 0.000 0.972 123 T HN 0.147 nan 8.240 nan 0.000 0.545 124 P HA -0.166 nan 4.420 nan 0.000 0.222 124 P C -1.438 175.790 177.300 -0.120 0.000 1.159 124 P CA 1.809 64.858 63.100 -0.084 0.000 0.920 124 P CB -1.154 30.528 31.700 -0.030 0.000 0.793 125 P HA -0.014 nan 4.420 nan 0.000 0.229 125 P C 1.333 178.552 177.300 -0.135 0.000 1.160 125 P CA 0.690 63.733 63.100 -0.094 0.000 0.777 125 P CB -0.252 31.411 31.700 -0.063 0.000 0.814 126 V N -0.220 119.567 119.914 -0.212 0.000 2.488 126 V HA -0.211 3.909 4.120 0.000 0.000 0.246 126 V C 2.666 178.542 176.094 -0.364 0.000 1.046 126 V CA 1.554 63.700 62.300 -0.256 0.000 1.053 126 V CB -1.077 30.593 31.823 -0.255 0.000 0.679 126 V HN 0.161 nan 8.190 nan 0.000 0.458 127 Q N 0.359 119.783 119.800 -0.627 0.000 2.030 127 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 127 Q C 2.294 178.275 176.000 -0.032 0.000 0.986 127 Q CA 2.196 57.773 55.803 -0.375 0.000 0.843 127 Q CB -0.310 28.308 28.738 -0.200 0.000 0.904 127 Q HN 0.612 nan 8.270 nan 0.000 0.420 128 A N 0.538 123.324 122.820 -0.056 0.000 1.978 128 A HA -0.162 4.158 4.320 0.000 0.000 0.220 128 A C 2.193 179.771 177.584 -0.011 0.000 1.170 128 A CA 1.778 53.809 52.037 -0.011 0.000 0.636 128 A CB -0.823 18.163 19.000 -0.023 0.000 0.810 128 A HN 0.573 nan 8.150 nan 0.000 0.448 129 A N -1.586 121.204 122.820 -0.051 0.000 1.872 129 A HA 0.010 4.330 4.320 0.000 0.000 0.214 129 A C 2.050 179.561 177.584 -0.122 0.000 1.187 129 A CA 1.361 53.334 52.037 -0.106 0.000 0.614 129 A CB -0.770 18.127 19.000 -0.172 0.000 0.826 129 A HN 0.522 nan 8.150 nan 0.000 0.442 130 Y N 0.759 121.063 120.300 0.007 0.000 2.207 130 Y HA -0.239 4.311 4.550 -0.000 0.000 0.287 130 Y C 2.826 178.778 175.900 0.087 0.000 1.156 130 Y CA 1.853 60.003 58.100 0.084 0.000 1.182 130 Y CB -0.141 38.454 38.460 0.225 0.000 0.979 130 Y HN 0.359 nan 8.280 nan 0.000 0.521 131 Q N 0.243 120.172 119.800 0.216 0.000 2.167 131 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 131 Q C 2.025 178.074 176.000 0.082 0.000 0.970 131 Q CA 1.231 57.120 55.803 0.144 0.000 0.855 131 Q CB -0.305 28.501 28.738 0.112 0.000 0.911 131 Q HN 0.506 nan 8.270 nan 0.000 0.438 132 K N 0.133 120.558 120.400 0.042 0.000 2.057 132 K HA -0.093 4.227 4.320 0.000 0.000 0.207 132 K C 2.235 178.831 176.600 -0.005 0.000 1.049 132 K CA 1.142 57.432 56.287 0.005 0.000 0.931 132 K CB -0.053 32.434 32.500 -0.022 0.000 0.714 132 K HN -0.039 nan 8.250 nan 0.000 0.440 133 V N 0.583 120.495 119.914 -0.004 0.000 2.244 133 V HA -0.224 3.896 4.120 0.000 0.000 0.244 133 V C 2.180 178.307 176.094 0.055 0.000 1.042 133 V CA 1.521 63.819 62.300 -0.003 0.000 1.006 133 V CB -0.260 31.542 31.823 -0.035 0.000 0.641 133 V HN 0.107 nan 8.190 nan 0.000 0.446 134 V N 0.146 120.145 119.914 0.143 0.000 2.392 134 V HA -0.277 3.843 4.120 0.000 0.000 0.249 134 V C 2.645 178.777 176.094 0.064 0.000 1.059 134 V CA 2.089 64.497 62.300 0.179 0.000 1.051 134 V CB -0.869 31.083 31.823 0.214 0.000 0.658 134 V HN 0.578 nan 8.190 nan 0.000 0.455 135 A N -0.091 122.752 122.820 0.039 0.000 1.969 135 A HA -0.053 4.267 4.320 0.000 0.000 0.218 135 A C 2.355 179.909 177.584 -0.050 0.000 1.169 135 A CA 1.793 53.831 52.037 0.001 0.000 0.635 135 A CB -0.948 18.059 19.000 0.011 0.000 0.810 135 A HN 0.541 nan 8.150 nan 0.000 0.445 136 G N -0.624 108.137 108.800 -0.065 0.000 2.394 136 G HA2 -0.031 3.929 3.960 0.000 0.000 0.215 136 G HA3 -0.031 3.929 3.960 0.000 0.000 0.215 136 G C 1.489 176.273 174.900 -0.194 0.000 1.165 136 G CA 1.088 46.126 45.100 -0.104 0.000 0.784 136 G HN 0.282 nan 8.290 nan 0.000 0.535 137 V N 1.772 121.520 119.914 -0.276 0.000 2.287 137 V HA -0.167 3.953 4.120 0.000 0.000 0.248 137 V C 3.354 179.090 176.094 -0.596 0.000 1.053 137 V CA 2.106 64.025 62.300 -0.634 0.000 1.027 137 V CB -0.995 30.377 31.823 -0.752 0.000 0.646 137 V HN 0.464 nan 8.190 nan 0.000 0.447 138 A N 0.384 123.019 122.820 -0.309 0.000 1.883 138 A HA -0.272 4.048 4.320 0.000 0.000 0.217 138 A C 2.108 179.608 177.584 -0.140 0.000 1.186 138 A CA 2.216 54.148 52.037 -0.174 0.000 0.624 138 A CB -0.769 18.229 19.000 -0.003 0.000 0.822 138 A HN 0.596 nan 8.150 nan 0.000 0.444 139 N N 0.258 118.887 118.700 -0.118 0.000 2.104 139 N HA -0.137 4.603 4.740 0.000 0.000 0.190 139 N C 1.924 177.392 175.510 -0.070 0.000 1.024 139 N CA 1.610 54.619 53.050 -0.068 0.000 0.853 139 N CB -0.538 37.918 38.487 -0.051 0.000 1.008 139 N HN 0.489 nan 8.380 nan 0.000 0.424 140 A N 1.011 123.733 122.820 -0.164 0.000 1.898 140 A HA -0.031 4.289 4.320 0.000 0.000 0.216 140 A C 2.384 179.892 177.584 -0.128 0.000 1.181 140 A CA 0.845 52.800 52.037 -0.137 0.000 0.620 140 A CB -0.693 18.212 19.000 -0.158 0.000 0.819 140 A HN 0.206 nan 8.150 nan 0.000 0.442 141 L N -0.864 120.130 121.223 -0.382 0.000 2.201 141 L HA -0.118 4.222 4.340 0.000 0.000 0.212 141 L C 2.685 179.504 176.870 -0.085 0.000 1.105 141 L CA 0.945 55.497 54.840 -0.480 0.000 0.775 141 L CB -0.174 41.116 42.059 -1.281 0.000 0.913 141 L HN 0.414 nan 8.230 nan 0.000 0.440 142 A N -1.986 120.845 122.820 0.019 0.000 2.251 142 A HA -0.134 4.186 4.320 0.000 0.000 0.209 142 A C 1.865 179.555 177.584 0.176 0.000 1.187 142 A CA 0.454 52.522 52.037 0.052 0.000 0.823 142 A CB -0.626 18.352 19.000 -0.037 0.000 0.846 142 A HN 0.449 nan 8.150 nan 0.000 0.486 143 H N 0.299 119.416 119.070 0.080 0.000 2.395 143 H HA 0.059 4.615 4.556 0.000 0.000 0.299 143 H C 1.497 176.811 175.328 -0.023 0.000 1.070 143 H CA 1.592 57.648 56.048 0.013 0.000 1.356 143 H CB 0.235 29.982 29.762 -0.024 0.000 1.401 143 H HN 0.133 nan 8.280 nan 0.000 0.524 144 K N 0.129 120.528 120.400 -0.002 0.000 2.486 144 K HA -0.059 4.261 4.320 0.000 0.000 0.194 144 K C 1.348 177.895 176.600 -0.089 0.000 1.033 144 K CA 0.445 56.660 56.287 -0.120 0.000 1.004 144 K CB -0.177 32.310 32.500 -0.023 0.000 0.798 144 K HN 0.515 nan 8.250 nan 0.000 0.495 145 Y N -0.098 120.141 120.300 -0.102 0.000 2.184 145 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 145 Y C 0.712 176.641 175.900 0.048 0.000 1.129 145 Y CA 0.889 58.991 58.100 0.003 0.000 1.144 145 Y CB 0.165 38.651 38.460 0.044 0.000 0.995 145 Y HN 0.186 nan 8.280 nan 0.000 0.513 146 H N 0.000 119.136 119.070 0.109 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.060 56.048 0.021 0.000 1.023 146 H CB 0.000 29.764 29.762 0.004 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496