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 3i6x_1_A DATA FIRST_RESID 28 DATA SEQUENCE AEEMDERRRQ NVAYEYLCHL EEAKRWMEAC LGEDLPPTTE LEEGLRNGVY DATA SEQUENCE LAKLGNFFSP KVVSLKKIYD REQTRYKATG LHFRHTDNVI QWLNAMDEIG DATA SEQUENCE LPKIFYPETT DIYDRKNMPR CIYCIHALSL YLFKLGLAPQ IQDLYGKVDF DATA SEQUENCE TEEEINNMKT ELEK 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.588 177.584 0.006 0.000 1.274 28 A CA 0.000 52.040 52.037 0.005 0.000 0.836 28 A CB 0.000 19.003 19.000 0.004 0.000 0.831 29 E N -0.037 120.167 120.200 0.005 0.000 2.299 29 E HA 0.208 4.494 4.350 -0.107 0.000 0.193 29 E C 1.603 178.207 176.600 0.007 0.000 0.998 29 E CA 1.910 58.313 56.400 0.006 0.000 0.851 29 E CB -0.987 28.716 29.700 0.005 0.000 0.795 29 E HN 1.168 nan 8.360 nan 0.000 0.492 30 E N -1.009 119.196 120.200 0.007 0.000 2.481 30 E HA 0.346 4.632 4.350 -0.107 0.000 0.195 30 E C 2.218 178.824 176.600 0.010 0.000 1.047 30 E CA 1.281 57.686 56.400 0.008 0.000 0.867 30 E CB -1.090 28.615 29.700 0.007 0.000 0.858 30 E HN 0.838 nan 8.360 nan 0.000 0.513 31 M N 0.375 119.981 119.600 0.010 0.000 2.132 31 M HA 0.090 4.506 4.480 -0.107 0.000 0.263 31 M C 2.264 178.573 176.300 0.015 0.000 1.065 31 M CA 2.434 57.742 55.300 0.012 0.000 1.122 31 M CB -1.632 30.975 32.600 0.011 0.000 1.365 31 M HN 0.705 nan 8.290 nan 0.000 0.411 32 D N 0.137 120.545 120.400 0.013 0.000 2.352 32 D HA 0.369 4.945 4.640 -0.107 0.000 0.232 32 D C 1.471 177.780 176.300 0.015 0.000 1.055 32 D CA 1.565 55.573 54.000 0.013 0.000 0.891 32 D CB -0.805 40.001 40.800 0.010 0.000 0.897 32 D HN 0.884 nan 8.370 nan 0.000 0.529 33 E N -1.599 118.610 120.200 0.016 0.000 2.485 33 E HA 0.407 4.693 4.350 -0.107 0.000 0.213 33 E C 2.077 178.690 176.600 0.021 0.000 0.923 33 E CA 0.838 57.248 56.400 0.017 0.000 1.054 33 E CB -0.462 29.247 29.700 0.014 0.000 1.077 33 E HN 0.658 nan 8.360 nan 0.000 0.509 34 R N 0.475 120.988 120.500 0.022 0.000 2.146 34 R HA 0.285 4.561 4.340 -0.107 0.000 0.206 34 R C 2.249 178.570 176.300 0.035 0.000 1.049 34 R CA 1.231 57.346 56.100 0.024 0.000 1.029 34 R CB -0.548 29.762 30.300 0.018 0.000 0.949 34 R HN 0.269 nan 8.270 nan 0.000 0.471 35 R N 0.934 121.454 120.500 0.034 0.000 2.120 35 R HA -0.018 4.258 4.340 -0.107 0.000 0.234 35 R C 2.230 178.561 176.300 0.052 0.000 1.123 35 R CA 2.006 58.132 56.100 0.043 0.000 0.975 35 R CB -0.540 29.780 30.300 0.033 0.000 0.866 35 R HN 0.509 nan 8.270 nan 0.000 0.446 36 R N -0.512 120.014 120.500 0.042 0.000 2.115 36 R HA -0.122 4.154 4.340 -0.107 0.000 0.230 36 R C 2.017 178.353 176.300 0.060 0.000 1.111 36 R CA 1.603 57.729 56.100 0.044 0.000 0.976 36 R CB -0.144 30.174 30.300 0.031 0.000 0.870 36 R HN 0.201 nan 8.270 nan 0.000 0.445 37 Q N 0.355 120.191 119.800 0.060 0.000 2.119 37 Q HA -0.097 4.179 4.340 -0.107 0.000 0.201 37 Q C 1.674 177.745 176.000 0.119 0.000 0.972 37 Q CA 1.601 57.449 55.803 0.073 0.000 0.847 37 Q CB -0.174 28.595 28.738 0.051 0.000 0.903 37 Q HN 0.323 nan 8.270 nan 0.000 0.433 38 N N -0.783 117.988 118.700 0.119 0.000 2.120 38 N HA -0.136 4.539 4.740 -0.107 0.000 0.188 38 N C 1.633 177.271 175.510 0.214 0.000 1.024 38 N CA 1.491 54.651 53.050 0.183 0.000 0.852 38 N CB -0.006 38.568 38.487 0.145 0.000 1.003 38 N HN 0.130 nan 8.380 nan 0.000 0.424 39 V N 1.816 121.816 119.914 0.143 0.000 2.255 39 V HA -0.250 3.806 4.120 -0.107 0.000 0.247 39 V C 2.545 178.725 176.094 0.144 0.000 1.051 39 V CA 1.960 64.337 62.300 0.128 0.000 1.018 39 V CB -1.067 30.802 31.823 0.078 0.000 0.641 39 V HN 0.317 nan 8.190 nan 0.000 0.445 40 A N -0.775 122.121 122.820 0.128 0.000 1.892 40 A HA -0.316 3.940 4.320 -0.107 0.000 0.218 40 A C 2.190 179.823 177.584 0.083 0.000 1.188 40 A CA 2.403 54.511 52.037 0.117 0.000 0.631 40 A CB -0.883 18.169 19.000 0.087 0.000 0.822 40 A HN 0.676 nan 8.150 nan 0.000 0.447 41 Y N 0.632 120.942 120.300 0.017 0.000 2.181 41 Y HA -0.196 4.295 4.550 -0.098 0.000 0.288 41 Y C 2.213 178.111 175.900 -0.004 0.000 1.146 41 Y CA 2.255 60.347 58.100 -0.014 0.000 1.164 41 Y CB -0.482 38.006 38.460 0.047 0.000 0.982 41 Y HN 0.475 nan 8.280 nan 0.000 0.515 42 E N -1.012 119.164 120.200 -0.039 0.000 2.077 42 E HA -0.278 4.008 4.350 -0.107 0.000 0.193 42 E C 2.058 178.497 176.600 -0.269 0.000 0.989 42 E CA 1.672 57.989 56.400 -0.137 0.000 0.800 42 E CB -0.523 29.234 29.700 0.096 0.000 0.746 42 E HN 0.720 nan 8.360 nan 0.000 0.452 43 Y N 0.641 120.848 120.300 -0.155 0.000 2.200 43 Y HA -0.209 4.267 4.550 -0.124 0.000 0.290 43 Y C 1.928 177.714 175.900 -0.191 0.000 1.137 43 Y CA 0.877 58.945 58.100 -0.053 0.000 1.163 43 Y CB 0.109 38.581 38.460 0.020 0.000 0.988 43 Y HN -0.003 nan 8.280 nan 0.000 0.518 44 L N -0.972 119.995 121.223 -0.427 0.000 2.079 44 L HA -0.331 3.944 4.340 -0.107 0.000 0.210 44 L C 2.534 179.093 176.870 -0.519 0.000 1.081 44 L CA 1.248 55.646 54.840 -0.738 0.000 0.752 44 L CB -0.704 40.554 42.059 -1.335 0.000 0.896 44 L HN 0.425 nan 8.230 nan 0.000 0.433 45 C N -1.251 117.769 119.300 -0.466 0.000 2.446 45 C HA -0.141 4.255 4.460 -0.107 0.000 0.277 45 C C 2.754 177.642 174.990 -0.170 0.000 1.275 45 C CA 0.209 59.073 59.018 -0.257 0.000 1.727 45 C CB -1.120 26.370 27.740 -0.416 0.000 2.010 45 C HN 0.516 nan 8.230 nan 0.000 0.486 46 H N 0.608 119.605 119.070 -0.121 0.000 2.387 46 H HA -0.027 4.463 4.556 -0.111 0.000 0.299 46 H C 2.234 177.558 175.328 -0.006 0.000 1.090 46 H CA 1.237 57.241 56.048 -0.074 0.000 1.332 46 H CB -0.667 28.965 29.762 -0.218 0.000 1.386 46 H HN 0.458 nan 8.280 nan 0.000 0.516 47 L N 0.337 121.491 121.223 -0.114 0.000 2.017 47 L HA -0.176 4.100 4.340 -0.107 0.000 0.208 47 L C 2.670 179.509 176.870 -0.050 0.000 1.073 47 L CA 1.490 56.231 54.840 -0.165 0.000 0.745 47 L CB -0.316 41.514 42.059 -0.382 0.000 0.894 47 L HN 0.189 nan 8.230 nan 0.000 0.432 48 E N 0.679 120.870 120.200 -0.015 0.000 2.118 48 E HA -0.260 4.026 4.350 -0.107 0.000 0.195 48 E C 1.939 178.559 176.600 0.034 0.000 0.992 48 E CA 1.627 58.056 56.400 0.049 0.000 0.804 48 E CB 0.024 29.813 29.700 0.148 0.000 0.741 48 E HN 0.433 nan 8.360 nan 0.000 0.458 49 E N -0.408 119.828 120.200 0.060 0.000 2.106 49 E HA -0.124 4.162 4.350 -0.107 0.000 0.192 49 E C 2.015 178.613 176.600 -0.003 0.000 0.984 49 E CA 0.975 57.407 56.400 0.053 0.000 0.806 49 E CB -0.188 29.597 29.700 0.143 0.000 0.750 49 E HN 0.397 nan 8.360 nan 0.000 0.458 50 A N 1.679 124.487 122.820 -0.020 0.000 1.930 50 A HA -0.208 4.048 4.320 -0.107 0.000 0.217 50 A C 2.062 179.671 177.584 0.042 0.000 1.175 50 A CA 1.543 53.553 52.037 -0.045 0.000 0.627 50 A CB -0.349 18.634 19.000 -0.028 0.000 0.815 50 A HN 0.093 nan 8.150 nan 0.000 0.443 51 K N -0.192 120.202 120.400 -0.011 0.000 2.002 51 K HA -0.176 4.080 4.320 -0.107 0.000 0.209 51 K C 2.227 178.794 176.600 -0.056 0.000 1.048 51 K CA 1.539 57.790 56.287 -0.060 0.000 0.930 51 K CB -0.238 32.220 32.500 -0.070 0.000 0.714 51 K HN 0.432 nan 8.250 nan 0.000 0.438 52 R N -0.682 119.809 120.500 -0.015 0.000 2.081 52 R HA -0.170 4.106 4.340 -0.107 0.000 0.235 52 R C 2.173 178.473 176.300 -0.000 0.000 1.131 52 R CA 1.717 57.806 56.100 -0.020 0.000 0.960 52 R CB -0.507 29.793 30.300 0.000 0.000 0.856 52 R HN 0.442 nan 8.270 nan 0.000 0.436 53 W N 1.509 122.725 121.300 -0.141 0.000 2.358 53 W HA -0.114 4.448 4.660 -0.164 0.000 0.303 53 W C 1.908 178.328 176.519 -0.165 0.000 1.208 53 W CA 1.321 58.578 57.345 -0.147 0.000 1.274 53 W CB -0.129 29.233 29.460 -0.164 0.000 1.138 53 W HN -0.075 nan 8.180 nan 0.000 0.515 54 M N 0.243 119.737 119.600 -0.176 0.000 2.117 54 M HA -0.203 4.213 4.480 -0.107 0.000 0.262 54 M C 1.943 177.985 176.300 -0.431 0.000 1.065 54 M CA 2.006 57.056 55.300 -0.416 0.000 1.114 54 M CB -0.610 31.872 32.600 -0.197 0.000 1.361 54 M HN 0.037 nan 8.290 nan 0.000 0.408 55 E N 0.382 120.404 120.200 -0.296 0.000 2.077 55 E HA -0.167 4.119 4.350 -0.107 0.000 0.193 55 E C 2.079 178.510 176.600 -0.282 0.000 0.989 55 E CA 1.271 57.518 56.400 -0.255 0.000 0.800 55 E CB -0.165 29.427 29.700 -0.181 0.000 0.746 55 E HN 0.511 nan 8.360 nan 0.000 0.452 56 A N 0.526 123.163 122.820 -0.305 0.000 1.933 56 A HA -0.189 4.066 4.320 -0.107 0.000 0.218 56 A C 2.355 179.678 177.584 -0.435 0.000 1.175 56 A CA 1.174 53.036 52.037 -0.293 0.000 0.628 56 A CB -0.689 18.174 19.000 -0.228 0.000 0.814 56 A HN 0.353 nan 8.150 nan 0.000 0.444 57 C N -1.018 117.842 119.300 -0.733 0.000 2.500 57 C HA 0.094 4.490 4.460 -0.107 0.000 0.279 57 C C 2.563 177.035 174.990 -0.863 0.000 1.288 57 C CA 0.787 59.127 59.018 -1.130 0.000 1.710 57 C CB -1.286 25.415 27.740 -1.731 0.000 2.052 57 C HN 0.608 nan 8.230 nan 0.000 0.488 58 L N 0.515 121.396 121.223 -0.570 0.000 2.240 58 L HA 0.139 4.415 4.340 -0.107 0.000 0.211 58 L C 2.015 178.774 176.870 -0.185 0.000 1.106 58 L CA 1.273 55.928 54.840 -0.309 0.000 0.793 58 L CB -0.853 41.084 42.059 -0.203 0.000 0.927 58 L HN 0.563 nan 8.230 nan 0.000 0.446 59 G N 1.169 109.854 108.800 -0.192 0.000 2.147 59 G HA2 -0.264 3.632 3.960 -0.107 0.000 0.244 59 G HA3 -0.264 3.632 3.960 -0.107 0.000 0.244 59 G C 0.052 174.902 174.900 -0.083 0.000 1.005 59 G CA 0.615 45.644 45.100 -0.118 0.000 0.713 59 G HN 0.587 nan 8.290 nan 0.000 0.515 60 E N -0.658 119.487 120.200 -0.091 0.000 2.429 60 E HA 0.600 4.886 4.350 -0.107 0.000 0.276 60 E C -1.581 174.970 176.600 -0.081 0.000 0.953 60 E CA -1.239 55.129 56.400 -0.053 0.000 0.787 60 E CB 1.101 30.800 29.700 -0.001 0.000 1.307 60 E HN -0.036 nan 8.360 nan 0.000 0.458 61 D N 0.667 121.032 120.400 -0.059 0.000 2.345 61 D HA 0.346 4.922 4.640 -0.107 0.000 0.247 61 D C -0.786 175.425 176.300 -0.148 0.000 1.108 61 D CA -0.029 53.917 54.000 -0.090 0.000 0.894 61 D CB 0.802 41.572 40.800 -0.051 0.000 1.203 61 D HN 0.187 nan 8.370 nan 0.000 0.430 62 L N 3.089 124.163 121.223 -0.250 0.000 2.313 62 L HA 0.501 4.777 4.340 -0.107 0.000 0.268 62 L C -1.976 174.757 176.870 -0.228 0.000 1.010 62 L CA -1.905 52.661 54.840 -0.457 0.000 0.814 62 L CB 0.939 42.635 42.059 -0.606 0.000 1.304 62 L HN 0.313 nan 8.230 nan 0.000 0.441 63 P HA 0.110 nan 4.420 nan 0.000 0.271 63 P C -2.692 174.570 177.300 -0.063 0.000 1.238 63 P CA -1.033 62.033 63.100 -0.057 0.000 0.794 63 P CB -0.569 31.132 31.700 0.001 0.000 0.959 64 P HA -0.050 nan 4.420 nan 0.000 0.266 64 P C 1.417 178.709 177.300 -0.013 0.000 1.195 64 P CA 0.468 63.560 63.100 -0.013 0.000 0.768 64 P CB -0.081 31.623 31.700 0.008 0.000 0.838 65 T N 1.121 115.678 114.554 0.003 0.000 2.721 65 T HA -0.210 4.076 4.350 -0.107 0.000 0.268 65 T C 1.538 176.221 174.700 -0.027 0.000 1.038 65 T CA 2.458 64.558 62.100 -0.001 0.000 1.145 65 T CB -0.907 68.015 68.868 0.089 0.000 0.858 65 T HN 0.361 nan 8.240 nan 0.000 0.459 66 T N 1.227 115.785 114.554 0.007 0.000 3.007 66 T HA 0.013 4.299 4.350 -0.107 0.000 0.270 66 T C 1.273 175.967 174.700 -0.010 0.000 1.107 66 T CA 1.240 63.333 62.100 -0.011 0.000 1.118 66 T CB -0.154 68.730 68.868 0.026 0.000 0.889 66 T HN 0.679 nan 8.240 nan 0.000 0.506 67 E N -0.177 120.021 120.200 -0.004 0.000 2.583 67 E HA 0.237 4.523 4.350 -0.107 0.000 0.213 67 E C 1.298 177.899 176.600 0.002 0.000 0.989 67 E CA -0.243 56.163 56.400 0.010 0.000 0.991 67 E CB 0.219 29.934 29.700 0.025 0.000 1.040 67 E HN 0.159 nan 8.360 nan 0.000 0.481 68 L N 1.816 123.022 121.223 -0.028 0.000 2.042 68 L HA -0.202 4.074 4.340 -0.107 0.000 0.210 68 L C 1.959 178.816 176.870 -0.021 0.000 1.076 68 L CA 2.011 56.824 54.840 -0.046 0.000 0.749 68 L CB -0.108 41.904 42.059 -0.078 0.000 0.893 68 L HN 0.079 nan 8.230 nan 0.000 0.432 69 E N -0.782 119.415 120.200 -0.005 0.000 2.038 69 E HA -0.307 3.979 4.350 -0.107 0.000 0.195 69 E C 2.076 178.693 176.600 0.027 0.000 1.000 69 E CA 1.498 57.915 56.400 0.029 0.000 0.803 69 E CB -0.157 29.583 29.700 0.067 0.000 0.750 69 E HN 0.467 nan 8.360 nan 0.000 0.448 70 E N 0.320 120.541 120.200 0.034 0.000 2.153 70 E HA -0.099 4.187 4.350 -0.107 0.000 0.194 70 E C 1.860 178.483 176.600 0.039 0.000 0.988 70 E CA 1.268 57.696 56.400 0.047 0.000 0.811 70 E CB -0.393 29.348 29.700 0.069 0.000 0.746 70 E HN 0.259 nan 8.360 nan 0.000 0.466 71 G N -0.450 108.371 108.800 0.035 0.000 2.848 71 G HA2 -0.072 3.824 3.960 -0.107 0.000 0.208 71 G HA3 -0.072 3.824 3.960 -0.107 0.000 0.208 71 G C 1.200 176.110 174.900 0.017 0.000 1.152 71 G CA 0.239 45.360 45.100 0.036 0.000 0.789 71 G HN 0.291 nan 8.290 nan 0.000 0.531 72 L N -0.787 120.426 121.223 -0.018 0.000 2.590 72 L HA 0.233 4.509 4.340 -0.107 0.000 0.227 72 L C 2.710 179.528 176.870 -0.086 0.000 1.099 72 L CA -0.262 54.561 54.840 -0.029 0.000 0.872 72 L CB -0.017 42.018 42.059 -0.041 0.000 1.088 72 L HN 0.053 nan 8.230 nan 0.000 0.479 73 R N 1.545 121.985 120.500 -0.100 0.000 2.103 73 R HA -0.200 4.076 4.340 -0.107 0.000 0.242 73 R C 1.579 177.810 176.300 -0.116 0.000 1.142 73 R CA 1.982 58.025 56.100 -0.096 0.000 0.960 73 R CB -0.578 29.660 30.300 -0.104 0.000 0.858 73 R HN 0.554 nan 8.270 nan 0.000 0.439 74 N N -0.430 118.062 118.700 -0.347 0.000 2.521 74 N HA -0.016 4.660 4.740 -0.107 0.000 0.188 74 N C 1.098 176.507 175.510 -0.167 0.000 1.146 74 N CA 0.983 53.775 53.050 -0.431 0.000 0.893 74 N CB -0.030 37.785 38.487 -1.120 0.000 0.975 74 N HN 0.301 nan 8.380 nan 0.000 0.451 75 G N -0.739 107.992 108.800 -0.115 0.000 2.205 75 G HA2 -0.365 3.530 3.960 -0.107 0.000 0.269 75 G HA3 -0.365 3.530 3.960 -0.107 0.000 0.269 75 G C 0.921 175.761 174.900 -0.100 0.000 0.977 75 G CA 0.713 45.776 45.100 -0.062 0.000 0.652 75 G HN 0.303 nan 8.290 nan 0.000 0.539 76 V N -0.495 119.301 119.914 -0.197 0.000 2.255 76 V HA -0.256 3.800 4.120 -0.107 0.000 0.247 76 V C 2.271 178.215 176.094 -0.249 0.000 1.051 76 V CA 2.657 64.808 62.300 -0.248 0.000 1.018 76 V CB -0.862 30.715 31.823 -0.409 0.000 0.641 76 V HN 0.574 nan 8.190 nan 0.000 0.445 77 Y N -0.240 119.971 120.300 -0.149 0.000 2.181 77 Y HA -0.192 4.281 4.550 -0.129 0.000 0.288 77 Y C 2.386 178.175 175.900 -0.184 0.000 1.146 77 Y CA 1.314 59.321 58.100 -0.155 0.000 1.164 77 Y CB -0.324 38.036 38.460 -0.166 0.000 0.982 77 Y HN 0.156 nan 8.280 nan 0.000 0.515 78 L N -0.730 120.419 121.223 -0.123 0.000 2.046 78 L HA -0.259 4.017 4.340 -0.107 0.000 0.208 78 L C 2.745 179.543 176.870 -0.121 0.000 1.077 78 L CA 1.079 55.691 54.840 -0.380 0.000 0.747 78 L CB -0.880 40.756 42.059 -0.705 0.000 0.896 78 L HN 0.236 nan 8.230 nan 0.000 0.432 79 A N 0.080 122.890 122.820 -0.017 0.000 1.933 79 A HA -0.223 4.033 4.320 -0.107 0.000 0.218 79 A C 2.328 179.928 177.584 0.028 0.000 1.175 79 A CA 1.697 53.766 52.037 0.054 0.000 0.628 79 A CB -0.356 18.663 19.000 0.032 0.000 0.814 79 A HN 0.325 nan 8.150 nan 0.000 0.444 80 K N -1.054 119.349 120.400 0.006 0.000 2.097 80 K HA -0.079 4.177 4.320 -0.107 0.000 0.206 80 K C 1.849 178.486 176.600 0.062 0.000 1.049 80 K CA 1.221 57.520 56.287 0.020 0.000 0.933 80 K CB -0.287 32.224 32.500 0.019 0.000 0.717 80 K HN 0.385 nan 8.250 nan 0.000 0.442 81 L N 0.664 121.939 121.223 0.087 0.000 2.093 81 L HA -0.047 4.229 4.340 -0.107 0.000 0.208 81 L C 2.087 179.090 176.870 0.222 0.000 1.085 81 L CA 1.775 56.749 54.840 0.225 0.000 0.755 81 L CB -0.875 41.342 42.059 0.263 0.000 0.904 81 L HN 0.175 nan 8.230 nan 0.000 0.435 82 G N -0.721 108.128 108.800 0.082 0.000 2.418 82 G HA2 -0.394 3.502 3.960 -0.107 0.000 0.217 82 G HA3 -0.394 3.502 3.960 -0.107 0.000 0.217 82 G C 1.466 176.053 174.900 -0.522 0.000 1.158 82 G CA 0.908 45.776 45.100 -0.387 0.000 0.771 82 G HN 0.538 nan 8.290 nan 0.000 0.545 83 N N -0.130 118.464 118.700 -0.177 0.000 2.223 83 N HA -0.131 4.544 4.740 -0.107 0.000 0.185 83 N C 1.820 177.279 175.510 -0.086 0.000 1.016 83 N CA 1.197 54.176 53.050 -0.118 0.000 0.863 83 N CB -0.381 38.088 38.487 -0.030 0.000 0.983 83 N HN 0.269 nan 8.380 nan 0.000 0.429 84 F N 0.572 120.435 119.950 -0.146 0.000 2.171 84 F HA -0.073 4.388 4.527 -0.109 0.000 0.300 84 F C 1.345 177.169 175.800 0.041 0.000 1.090 84 F CA 1.405 59.383 58.000 -0.037 0.000 1.293 84 F CB -0.418 38.592 39.000 0.016 0.000 1.013 84 F HN 0.205 nan 8.300 nan 0.000 0.486 85 F N -1.960 117.873 119.950 -0.196 0.000 2.724 85 F HA 0.416 4.866 4.527 -0.128 0.000 0.306 85 F C 0.841 176.576 175.800 -0.107 0.000 1.100 85 F CA 0.198 58.029 58.000 -0.282 0.000 1.255 85 F CB -0.579 38.378 39.000 -0.073 0.000 1.072 85 F HN -0.076 nan 8.300 nan 0.000 0.589 86 S N 2.666 118.154 115.700 -0.353 0.000 2.407 86 S HA 0.315 4.721 4.470 -0.107 0.000 0.166 86 S C -1.834 172.670 174.600 -0.162 0.000 1.445 86 S CA -0.993 57.109 58.200 -0.164 0.000 1.260 86 S CB 0.115 63.249 63.200 -0.110 0.000 1.401 86 S HN -0.001 nan 8.310 nan 0.000 0.379 87 P HA -0.159 nan 4.420 nan 0.000 0.221 87 P C 1.250 178.517 177.300 -0.054 0.000 1.145 87 P CA 0.726 63.776 63.100 -0.083 0.000 0.795 87 P CB 0.139 31.801 31.700 -0.063 0.000 0.775 88 K N 0.365 120.739 120.400 -0.044 0.000 2.147 88 K HA -0.069 4.187 4.320 -0.107 0.000 0.205 88 K C 1.612 178.199 176.600 -0.021 0.000 1.049 88 K CA 1.213 57.486 56.287 -0.023 0.000 0.936 88 K CB -0.068 32.426 32.500 -0.010 0.000 0.722 88 K HN 0.009 nan 8.250 nan 0.000 0.446 89 V N 0.435 120.329 119.914 -0.033 0.000 3.085 89 V HA 0.040 4.096 4.120 -0.107 0.000 0.245 89 V C 0.296 176.371 176.094 -0.032 0.000 1.114 89 V CA 0.248 62.533 62.300 -0.025 0.000 1.108 89 V CB 1.412 33.223 31.823 -0.020 0.000 0.798 89 V HN -0.020 nan 8.190 nan 0.000 0.471 90 V N 0.907 120.787 119.914 -0.056 0.000 2.326 90 V HA 0.421 4.477 4.120 -0.107 0.000 0.281 90 V C -0.069 176.003 176.094 -0.036 0.000 1.015 90 V CA -0.285 61.988 62.300 -0.044 0.000 0.823 90 V CB 1.355 33.139 31.823 -0.064 0.000 1.009 90 V HN 0.267 nan 8.190 nan 0.000 0.436 91 S N 4.741 120.430 115.700 -0.019 0.000 2.430 91 S HA 0.421 4.827 4.470 -0.107 0.000 0.289 91 S C 1.202 175.796 174.600 -0.010 0.000 1.143 91 S CA -0.611 57.581 58.200 -0.014 0.000 1.067 91 S CB 0.607 63.803 63.200 -0.008 0.000 0.964 91 S HN 0.644 nan 8.310 nan 0.000 0.485 92 L N 4.758 125.973 121.223 -0.012 0.000 2.103 92 L HA -0.211 4.065 4.340 -0.107 0.000 0.215 92 L C 2.384 179.247 176.870 -0.012 0.000 1.080 92 L CA 1.591 56.423 54.840 -0.012 0.000 0.764 92 L CB -0.336 41.717 42.059 -0.011 0.000 0.890 92 L HN 0.698 nan 8.230 nan 0.000 0.435 93 K N -0.173 120.222 120.400 -0.008 0.000 2.365 93 K HA -0.111 4.145 4.320 -0.107 0.000 0.199 93 K C 1.463 178.065 176.600 0.002 0.000 1.045 93 K CA 0.784 57.068 56.287 -0.006 0.000 0.962 93 K CB 0.059 32.556 32.500 -0.005 0.000 0.759 93 K HN 0.318 nan 8.250 nan 0.000 0.469 94 K N 0.643 121.047 120.400 0.007 0.000 2.410 94 K HA 0.184 4.440 4.320 -0.107 0.000 0.200 94 K C 0.032 176.652 176.600 0.035 0.000 1.023 94 K CA -0.020 56.279 56.287 0.020 0.000 1.149 94 K CB 0.349 32.859 32.500 0.015 0.000 0.859 94 K HN 0.067 nan 8.250 nan 0.000 0.514 95 I N 1.841 122.425 120.570 0.024 0.000 2.416 95 I HA -0.002 4.104 4.170 -0.107 0.000 0.288 95 I C -0.068 176.083 176.117 0.057 0.000 1.051 95 I CA -0.773 60.548 61.300 0.036 0.000 1.375 95 I CB 0.246 38.245 38.000 -0.002 0.000 1.407 95 I HN 0.062 nan 8.210 nan 0.000 0.516 96 Y N 7.056 127.338 120.300 -0.029 0.000 2.402 96 Y HA 0.045 4.528 4.550 -0.112 0.000 0.333 96 Y C 0.727 176.615 175.900 -0.021 0.000 1.076 96 Y CA -0.223 57.847 58.100 -0.050 0.000 1.299 96 Y CB 0.304 38.709 38.460 -0.091 0.000 1.197 96 Y HN 0.698 nan 8.280 nan 0.000 0.517 97 D N 3.512 123.468 120.400 -0.740 0.000 2.746 97 D HA -0.279 4.297 4.640 -0.107 0.000 0.236 97 D C 1.358 177.521 176.300 -0.227 0.000 1.129 97 D CA 1.210 54.878 54.000 -0.553 0.000 0.691 97 D CB -0.804 39.631 40.800 -0.608 0.000 1.077 97 D HN 0.902 nan 8.370 nan 0.000 0.432 98 R N 0.111 120.506 120.500 -0.176 0.000 2.170 98 R HA -0.191 4.085 4.340 -0.107 0.000 0.242 98 R C 0.976 177.193 176.300 -0.139 0.000 1.145 98 R CA 1.555 57.577 56.100 -0.131 0.000 0.984 98 R CB 0.159 30.404 30.300 -0.092 0.000 0.869 98 R HN 0.216 nan 8.270 nan 0.000 0.455 99 E N 0.013 120.139 120.200 -0.123 0.000 2.481 99 E HA -0.017 4.269 4.350 -0.107 0.000 0.198 99 E C 0.098 176.648 176.600 -0.084 0.000 1.027 99 E CA 0.081 56.424 56.400 -0.096 0.000 0.900 99 E CB 0.517 30.176 29.700 -0.067 0.000 0.993 99 E HN 0.350 nan 8.360 nan 0.000 0.482 100 Q N -0.682 119.063 119.800 -0.092 0.000 2.452 100 Q HA -0.226 4.050 4.340 -0.107 0.000 0.248 100 Q C 0.924 176.962 176.000 0.063 0.000 0.874 100 Q CA 1.144 56.940 55.803 -0.012 0.000 1.208 100 Q CB -2.427 26.273 28.738 -0.064 0.000 1.569 100 Q HN 0.169 nan 8.270 nan 0.000 0.579 101 T N -0.032 114.524 114.554 0.004 0.000 2.720 101 T HA -0.212 4.074 4.350 -0.107 0.000 0.268 101 T C 1.509 176.231 174.700 0.037 0.000 1.037 101 T CA 1.647 63.754 62.100 0.011 0.000 1.144 101 T CB -0.131 68.725 68.868 -0.020 0.000 0.864 101 T HN 0.366 nan 8.240 nan 0.000 0.444 102 R N 0.285 120.807 120.500 0.035 0.000 2.080 102 R HA -0.115 4.161 4.340 -0.107 0.000 0.236 102 R C 2.110 178.516 176.300 0.177 0.000 1.137 102 R CA 1.577 57.724 56.100 0.077 0.000 0.943 102 R CB -1.136 29.176 30.300 0.020 0.000 0.846 102 R HN 0.470 nan 8.270 nan 0.000 0.431 103 Y N 1.296 121.673 120.300 0.128 0.000 2.097 103 Y HA -0.239 4.258 4.550 -0.089 0.000 0.282 103 Y C 1.705 177.634 175.900 0.048 0.000 1.152 103 Y CA 2.280 60.443 58.100 0.106 0.000 1.136 103 Y CB -0.148 38.303 38.460 -0.014 0.000 0.975 103 Y HN 0.081 nan 8.280 nan 0.000 0.498 104 K N -0.260 120.151 120.400 0.018 0.000 2.103 104 K HA -0.172 4.084 4.320 -0.107 0.000 0.207 104 K C 2.320 178.869 176.600 -0.086 0.000 1.048 104 K CA 1.164 57.409 56.287 -0.070 0.000 0.930 104 K CB -0.395 32.115 32.500 0.017 0.000 0.716 104 K HN 0.406 nan 8.250 nan 0.000 0.444 105 A N 1.004 123.806 122.820 -0.030 0.000 1.832 105 A HA -0.037 4.218 4.320 -0.107 0.000 0.214 105 A C 1.257 178.825 177.584 -0.027 0.000 1.204 105 A CA 1.304 53.331 52.037 -0.017 0.000 0.606 105 A CB -0.283 18.724 19.000 0.012 0.000 0.849 105 A HN 0.239 nan 8.150 nan 0.000 0.445 106 T N -1.501 113.053 114.554 0.000 0.000 2.924 106 T HA 0.559 4.845 4.350 -0.107 0.000 0.291 106 T C 0.841 175.531 174.700 -0.017 0.000 1.045 106 T CA -0.202 61.907 62.100 0.015 0.000 1.015 106 T CB 1.591 70.514 68.868 0.092 0.000 1.103 106 T HN 0.490 nan 8.240 nan 0.000 0.496 107 G N 0.890 109.675 108.800 -0.025 0.000 2.421 107 G HA2 0.325 4.221 3.960 -0.107 0.000 0.238 107 G HA3 0.325 4.221 3.960 -0.107 0.000 0.238 107 G C -0.144 174.904 174.900 0.246 0.000 1.544 107 G CA -0.475 44.589 45.100 -0.060 0.000 1.044 107 G HN 0.514 nan 8.290 nan 0.000 0.537 108 L N 0.743 122.154 121.223 0.314 0.000 2.461 108 L HA 0.232 4.508 4.340 -0.107 0.000 0.272 108 L C 0.277 177.501 176.870 0.590 0.000 1.197 108 L CA 0.315 55.463 54.840 0.515 0.000 0.836 108 L CB 0.696 42.885 42.059 0.216 0.000 1.105 108 L HN 0.546 nan 8.230 nan 0.000 0.477 109 H N 2.108 121.618 119.070 0.733 0.000 2.637 109 H HA 0.069 4.559 4.556 -0.109 0.000 0.363 109 H C 0.383 175.900 175.328 0.315 0.000 1.131 109 H CA -0.620 55.659 56.048 0.385 0.000 1.183 109 H CB 1.460 31.336 29.762 0.190 0.000 1.637 109 H HN 0.532 nan 8.280 nan 0.000 0.531 110 F N 4.177 124.079 119.950 -0.079 0.000 2.147 110 F HA -0.226 4.242 4.527 -0.098 0.000 0.301 110 F C 2.310 178.076 175.800 -0.058 0.000 1.084 110 F CA 1.771 59.727 58.000 -0.074 0.000 1.268 110 F CB 0.010 38.917 39.000 -0.155 0.000 1.009 110 F HN 0.528 nan 8.300 nan 0.000 0.486 111 R N -0.643 119.872 120.500 0.024 0.000 2.241 111 R HA -0.140 4.136 4.340 -0.107 0.000 0.224 111 R C 1.922 177.941 176.300 -0.468 0.000 1.101 111 R CA 1.570 57.346 56.100 -0.539 0.000 0.995 111 R CB -0.620 28.872 30.300 -1.347 0.000 0.870 111 R HN 0.514 nan 8.270 nan 0.000 0.463 112 H N -2.061 116.988 119.070 -0.035 0.000 2.457 112 H HA -0.019 4.477 4.556 -0.100 0.000 0.294 112 H C 1.580 176.855 175.328 -0.089 0.000 1.064 112 H CA 1.636 57.764 56.048 0.134 0.000 1.330 112 H CB 0.276 30.220 29.762 0.304 0.000 1.395 112 H HN 0.154 nan 8.280 nan 0.000 0.541 113 T N 0.142 114.505 114.554 -0.319 0.000 2.778 113 T HA -0.229 4.057 4.350 -0.107 0.000 0.269 113 T C 1.609 176.161 174.700 -0.246 0.000 1.050 113 T CA 1.798 63.617 62.100 -0.469 0.000 1.137 113 T CB -0.341 67.951 68.868 -0.961 0.000 0.860 113 T HN 0.495 nan 8.240 nan 0.000 0.468 114 D N 1.150 121.407 120.400 -0.239 0.000 2.144 114 D HA -0.119 4.456 4.640 -0.107 0.000 0.199 114 D C 2.039 178.336 176.300 -0.004 0.000 0.984 114 D CA 0.986 54.918 54.000 -0.113 0.000 0.834 114 D CB -0.185 40.551 40.800 -0.107 0.000 0.955 114 D HN 0.197 nan 8.370 nan 0.000 0.465 115 N N -0.014 118.711 118.700 0.042 0.000 2.069 115 N HA -0.137 4.539 4.740 -0.107 0.000 0.191 115 N C 2.038 177.618 175.510 0.117 0.000 1.031 115 N CA 1.068 54.167 53.050 0.082 0.000 0.852 115 N CB -0.583 37.960 38.487 0.093 0.000 1.018 115 N HN 0.176 nan 8.380 nan 0.000 0.423 116 V N 2.041 122.026 119.914 0.119 0.000 2.287 116 V HA -0.194 3.862 4.120 -0.107 0.000 0.248 116 V C 2.315 178.552 176.094 0.239 0.000 1.053 116 V CA 1.269 63.697 62.300 0.214 0.000 1.027 116 V CB -0.460 31.476 31.823 0.189 0.000 0.646 116 V HN 0.232 nan 8.190 nan 0.000 0.447 117 I N -0.423 120.216 120.570 0.116 0.000 2.361 117 I HA -0.309 3.797 4.170 -0.107 0.000 0.251 117 I C 2.657 178.823 176.117 0.083 0.000 1.133 117 I CA 1.512 62.861 61.300 0.080 0.000 1.413 117 I CB -0.362 37.652 38.000 0.024 0.000 1.073 117 I HN 0.413 nan 8.210 nan 0.000 0.424 118 Q N -0.625 119.234 119.800 0.098 0.000 2.079 118 Q HA -0.259 4.017 4.340 -0.107 0.000 0.200 118 Q C 2.016 178.092 176.000 0.128 0.000 0.974 118 Q CA 1.856 57.709 55.803 0.084 0.000 0.840 118 Q CB -0.329 28.452 28.738 0.071 0.000 0.898 118 Q HN 0.615 nan 8.270 nan 0.000 0.430 119 W N 1.538 122.837 121.300 -0.003 0.000 2.358 119 W HA -0.152 4.591 4.660 0.138 0.000 0.303 119 W C 1.493 178.019 176.519 0.011 0.000 1.208 119 W CA 1.197 58.556 57.345 0.024 0.000 1.274 119 W CB -0.372 29.126 29.460 0.062 0.000 1.138 119 W HN 0.017 nan 8.180 nan 0.000 0.515 120 L N 0.925 122.071 121.223 -0.128 0.000 2.012 120 L HA -0.303 3.973 4.340 -0.107 0.000 0.210 120 L C 2.383 179.089 176.870 -0.274 0.000 1.073 120 L CA 1.705 56.294 54.840 -0.419 0.000 0.748 120 L CB -1.151 40.810 42.059 -0.162 0.000 0.891 120 L HN 0.033 nan 8.230 nan 0.000 0.431 121 N N 0.240 118.890 118.700 -0.083 0.000 2.223 121 N HA -0.156 4.520 4.740 -0.107 0.000 0.185 121 N C 1.859 177.360 175.510 -0.014 0.000 1.016 121 N CA 1.464 54.501 53.050 -0.023 0.000 0.863 121 N CB -0.271 38.221 38.487 0.008 0.000 0.983 121 N HN 0.347 nan 8.380 nan 0.000 0.429 122 A N 1.491 124.294 122.820 -0.028 0.000 1.877 122 A HA -0.095 4.161 4.320 -0.107 0.000 0.216 122 A C 2.339 180.063 177.584 0.233 0.000 1.186 122 A CA 1.321 53.377 52.037 0.033 0.000 0.620 122 A CB -0.518 18.401 19.000 -0.135 0.000 0.822 122 A HN 0.175 nan 8.150 nan 0.000 0.443 123 M N -0.676 118.958 119.600 0.058 0.000 2.159 123 M HA -0.157 4.259 4.480 -0.107 0.000 0.263 123 M C 2.010 178.363 176.300 0.087 0.000 1.063 123 M CA 1.862 57.142 55.300 -0.033 0.000 1.110 123 M CB -0.481 31.743 32.600 -0.627 0.000 1.374 123 M HN 0.553 nan 8.290 nan 0.000 0.411 124 D N 0.457 120.904 120.400 0.079 0.000 2.144 124 D HA -0.209 4.367 4.640 -0.107 0.000 0.199 124 D C 1.792 178.179 176.300 0.145 0.000 0.984 124 D CA 1.455 55.571 54.000 0.193 0.000 0.834 124 D CB 0.089 40.992 40.800 0.171 0.000 0.955 124 D HN 0.320 nan 8.370 nan 0.000 0.465 125 E N 1.219 121.495 120.200 0.128 0.000 2.051 125 E HA -0.172 4.114 4.350 -0.107 0.000 0.192 125 E C 2.272 178.966 176.600 0.157 0.000 0.991 125 E CA 1.486 57.959 56.400 0.121 0.000 0.799 125 E CB -0.748 29.013 29.700 0.101 0.000 0.748 125 E HN 0.611 nan 8.360 nan 0.000 0.449 126 I N -3.241 117.464 120.570 0.226 0.000 3.444 126 I HA 0.339 4.445 4.170 -0.107 0.000 0.287 126 I C 1.288 177.601 176.117 0.325 0.000 1.302 126 I CA 0.592 62.051 61.300 0.264 0.000 1.368 126 I CB -0.283 37.911 38.000 0.322 0.000 1.048 126 I HN 0.217 nan 8.210 nan 0.000 0.487 127 G N 2.084 111.023 108.800 0.231 0.000 2.171 127 G HA2 -0.253 3.643 3.960 -0.107 0.000 0.238 127 G HA3 -0.253 3.643 3.960 -0.107 0.000 0.238 127 G C -0.252 174.627 174.900 -0.036 0.000 1.039 127 G CA 0.095 45.291 45.100 0.160 0.000 0.759 127 G HN 0.414 nan 8.290 nan 0.000 0.501 128 L N 1.270 122.452 121.223 -0.068 0.000 2.360 128 L HA 0.608 4.884 4.340 -0.107 0.000 0.276 128 L C -1.655 175.203 176.870 -0.021 0.000 1.121 128 L CA -1.817 52.847 54.840 -0.294 0.000 0.845 128 L CB 0.392 42.408 42.059 -0.071 0.000 1.143 128 L HN -0.046 nan 8.230 nan 0.000 0.452 129 P HA 0.012 nan 4.420 nan 0.000 0.262 129 P C -0.169 176.953 177.300 -0.297 0.000 1.182 129 P CA 0.212 63.251 63.100 -0.102 0.000 0.761 129 P CB 0.515 32.201 31.700 -0.023 0.000 0.795 130 K N 3.041 123.081 120.400 -0.601 0.000 2.281 130 K HA -0.116 4.140 4.320 -0.107 0.000 0.203 130 K C 1.674 177.871 176.600 -0.670 0.000 1.046 130 K CA 0.777 56.417 56.287 -1.078 0.000 0.938 130 K CB -0.586 31.482 32.500 -0.720 0.000 0.737 130 K HN 0.468 nan 8.250 nan 0.000 0.458 131 I N 0.051 120.305 120.570 -0.527 0.000 2.315 131 I HA -0.295 3.811 4.170 -0.107 0.000 0.251 131 I C 0.959 176.827 176.117 -0.415 0.000 1.125 131 I CA 1.410 62.412 61.300 -0.497 0.000 1.392 131 I CB 0.055 37.670 38.000 -0.642 0.000 1.065 131 I HN 0.116 nan 8.210 nan 0.000 0.424 132 F N -0.420 119.484 119.950 -0.077 0.000 2.710 132 F HA -0.015 4.446 4.527 -0.110 0.000 0.298 132 F C 0.511 176.440 175.800 0.215 0.000 1.137 132 F CA -0.367 57.677 58.000 0.074 0.000 1.444 132 F CB -0.437 38.623 39.000 0.100 0.000 1.111 132 F HN -0.059 nan 8.300 nan 0.000 0.580 133 Y N 3.040 123.395 120.300 0.092 0.000 2.442 133 Y HA 0.196 4.688 4.550 -0.097 0.000 0.330 133 Y C -1.744 174.202 175.900 0.077 0.000 1.129 133 Y CA -4.112 54.011 58.100 0.038 0.000 1.365 133 Y CB -0.814 37.623 38.460 -0.038 0.000 1.233 133 Y HN -0.112 nan 8.280 nan 0.000 0.529 134 P HA 0.244 nan 4.420 nan 0.000 0.280 134 P C -0.883 176.548 177.300 0.219 0.000 1.272 134 P CA -0.641 62.607 63.100 0.247 0.000 0.819 134 P CB 1.606 33.488 31.700 0.304 0.000 1.122 135 E N -0.756 119.548 120.200 0.173 0.000 2.283 135 E HA 0.175 4.461 4.350 -0.107 0.000 0.271 135 E C 1.088 177.790 176.600 0.171 0.000 1.031 135 E CA -0.468 56.022 56.400 0.150 0.000 0.868 135 E CB 0.477 30.244 29.700 0.112 0.000 1.094 135 E HN 0.322 nan 8.360 nan 0.000 0.401 136 T N 0.700 115.346 114.554 0.154 0.000 2.653 136 T HA -0.251 4.035 4.350 -0.107 0.000 0.268 136 T C 1.891 176.707 174.700 0.193 0.000 1.035 136 T CA 2.084 64.279 62.100 0.160 0.000 1.154 136 T CB -0.233 68.690 68.868 0.091 0.000 0.862 136 T HN 0.560 nan 8.240 nan 0.000 0.441 137 T N 1.185 115.842 114.554 0.172 0.000 2.788 137 T HA -0.152 4.134 4.350 -0.107 0.000 0.268 137 T C 1.584 176.385 174.700 0.169 0.000 1.044 137 T CA 1.444 63.660 62.100 0.193 0.000 1.139 137 T CB -0.593 68.364 68.868 0.148 0.000 0.867 137 T HN 0.297 nan 8.240 nan 0.000 0.454 138 D N 0.744 121.234 120.400 0.149 0.000 2.182 138 D HA -0.085 4.491 4.640 -0.107 0.000 0.201 138 D C 1.909 178.293 176.300 0.140 0.000 0.986 138 D CA 1.505 55.584 54.000 0.132 0.000 0.847 138 D CB -0.179 40.704 40.800 0.138 0.000 0.942 138 D HN 0.655 nan 8.370 nan 0.000 0.467 139 I N -2.475 118.199 120.570 0.172 0.000 3.039 139 I HA 0.004 4.110 4.170 -0.107 0.000 0.270 139 I C 2.176 178.377 176.117 0.139 0.000 1.150 139 I CA 0.320 61.709 61.300 0.148 0.000 1.448 139 I CB -0.449 37.645 38.000 0.157 0.000 1.197 139 I HN -0.189 nan 8.210 nan 0.000 0.450 140 Y N 2.195 122.537 120.300 0.070 0.000 2.114 140 Y HA -0.169 4.311 4.550 -0.117 0.000 0.284 140 Y C 1.641 177.583 175.900 0.070 0.000 1.143 140 Y CA 2.175 60.311 58.100 0.060 0.000 1.135 140 Y CB -0.323 38.172 38.460 0.058 0.000 0.980 140 Y HN 0.260 nan 8.280 nan 0.000 0.499 141 D N 0.076 120.517 120.400 0.069 0.000 2.328 141 D HA -0.005 4.571 4.640 -0.107 0.000 0.226 141 D C 0.631 176.930 176.300 -0.002 0.000 1.066 141 D CA 0.431 54.424 54.000 -0.011 0.000 0.861 141 D CB -0.134 40.730 40.800 0.107 0.000 0.912 141 D HN 0.308 nan 8.370 nan 0.000 0.521 142 R N 0.855 121.364 120.500 0.015 0.000 3.516 142 R HA -0.254 4.022 4.340 -0.107 0.000 0.271 142 R C 1.085 177.413 176.300 0.046 0.000 1.098 142 R CA 0.692 56.812 56.100 0.033 0.000 0.732 142 R CB -1.352 28.955 30.300 0.011 0.000 1.152 142 R HN 0.102 nan 8.270 nan 0.000 0.455 143 K N 0.099 120.536 120.400 0.060 0.000 2.211 143 K HA -0.086 4.170 4.320 -0.107 0.000 0.203 143 K C 0.357 176.985 176.600 0.046 0.000 1.050 143 K CA 1.481 57.800 56.287 0.053 0.000 0.945 143 K CB 0.114 32.652 32.500 0.064 0.000 0.732 143 K HN 0.283 nan 8.250 nan 0.000 0.451 144 N N 0.094 118.831 118.700 0.062 0.000 2.805 144 N HA 0.018 4.694 4.740 -0.107 0.000 0.216 144 N C -0.171 175.392 175.510 0.089 0.000 1.447 144 N CA -0.069 53.012 53.050 0.052 0.000 0.785 144 N CB 0.336 38.844 38.487 0.036 0.000 1.458 144 N HN -0.050 nan 8.380 nan 0.000 0.547 145 M N 1.628 121.291 119.600 0.106 0.000 2.202 145 M HA 0.166 4.582 4.480 -0.107 0.000 0.262 145 M C -1.192 175.245 176.300 0.228 0.000 1.063 145 M CA 1.556 56.952 55.300 0.159 0.000 1.097 145 M CB -0.730 31.966 32.600 0.161 0.000 1.382 145 M HN 0.208 nan 8.290 nan 0.000 0.413 146 P HA -0.165 nan 4.420 nan 0.000 0.216 146 P C 1.317 178.783 177.300 0.277 0.000 1.150 146 P CA 1.327 64.571 63.100 0.239 0.000 0.837 146 P CB -0.216 31.403 31.700 -0.136 0.000 0.786 147 R N -0.824 119.750 120.500 0.124 0.000 2.096 147 R HA -0.165 4.111 4.340 -0.107 0.000 0.235 147 R C 2.265 178.746 176.300 0.302 0.000 1.127 147 R CA 1.584 57.772 56.100 0.146 0.000 0.968 147 R CB -1.097 29.263 30.300 0.100 0.000 0.861 147 R HN 0.213 nan 8.270 nan 0.000 0.440 148 C N 0.364 119.843 119.300 0.300 0.000 2.436 148 C HA -0.069 4.327 4.460 -0.107 0.000 0.277 148 C C 2.540 177.744 174.990 0.356 0.000 1.241 148 C CA 0.369 59.592 59.018 0.341 0.000 1.721 148 C CB -0.903 26.977 27.740 0.232 0.000 2.043 148 C HN 0.522 nan 8.230 nan 0.000 0.472 149 I N 0.385 121.169 120.570 0.356 0.000 2.163 149 I HA -0.171 3.935 4.170 -0.107 0.000 0.243 149 I C 2.338 178.668 176.117 0.356 0.000 1.085 149 I CA 1.943 63.450 61.300 0.345 0.000 1.347 149 I CB -1.952 36.290 38.000 0.403 0.000 1.044 149 I HN 0.373 nan 8.210 nan 0.000 0.408 150 Y N 0.226 120.648 120.300 0.204 0.000 2.224 150 Y HA -0.242 4.231 4.550 -0.128 0.000 0.289 150 Y C 2.993 178.990 175.900 0.161 0.000 1.146 150 Y CA 1.421 59.597 58.100 0.127 0.000 1.182 150 Y CB -1.173 37.339 38.460 0.086 0.000 0.983 150 Y HN 0.268 nan 8.280 nan 0.000 0.524 151 C N -0.045 119.487 119.300 0.387 0.000 2.432 151 C HA -0.149 4.247 4.460 -0.107 0.000 0.277 151 C C 2.676 177.811 174.990 0.242 0.000 1.249 151 C CA 0.634 59.852 59.018 0.333 0.000 1.725 151 C CB -1.388 26.619 27.740 0.445 0.000 2.028 151 C HN 0.470 nan 8.230 nan 0.000 0.477 152 I N 0.517 121.262 120.570 0.293 0.000 2.151 152 I HA -0.220 3.886 4.170 -0.107 0.000 0.243 152 I C 2.457 178.477 176.117 -0.160 0.000 1.080 152 I CA 1.955 63.351 61.300 0.159 0.000 1.339 152 I CB -1.844 36.222 38.000 0.110 0.000 1.039 152 I HN 0.543 nan 8.210 nan 0.000 0.409 153 H N 0.474 119.431 119.070 -0.189 0.000 2.387 153 H HA -0.063 4.421 4.556 -0.120 0.000 0.299 153 H C 2.242 177.366 175.328 -0.340 0.000 1.090 153 H CA 1.599 57.450 56.048 -0.328 0.000 1.332 153 H CB 0.189 29.752 29.762 -0.332 0.000 1.386 153 H HN 0.340 nan 8.280 nan 0.000 0.516 154 A N 1.143 123.842 122.820 -0.202 0.000 1.898 154 A HA -0.125 4.130 4.320 -0.107 0.000 0.216 154 A C 2.463 179.859 177.584 -0.313 0.000 1.181 154 A CA 1.080 52.855 52.037 -0.437 0.000 0.620 154 A CB -0.698 17.730 19.000 -0.953 0.000 0.819 154 A HN 0.283 nan 8.150 nan 0.000 0.442 155 L N -0.156 120.944 121.223 -0.205 0.000 2.042 155 L HA -0.122 4.153 4.340 -0.107 0.000 0.210 155 L C 2.560 179.337 176.870 -0.154 0.000 1.076 155 L CA 2.600 57.375 54.840 -0.109 0.000 0.749 155 L CB -0.860 41.211 42.059 0.019 0.000 0.893 155 L HN 0.333 nan 8.230 nan 0.000 0.432 156 S N -0.988 114.422 115.700 -0.483 0.000 2.359 156 S HA -0.190 4.216 4.470 -0.107 0.000 0.224 156 S C 1.994 176.432 174.600 -0.269 0.000 1.035 156 S CA 1.612 59.346 58.200 -0.777 0.000 1.018 156 S CB -0.574 61.712 63.200 -1.522 0.000 0.876 156 S HN 0.471 nan 8.310 nan 0.000 0.448 157 L N 0.592 121.691 121.223 -0.206 0.000 2.046 157 L HA -0.026 4.250 4.340 -0.107 0.000 0.208 157 L C 1.988 178.924 176.870 0.111 0.000 1.077 157 L CA 2.058 56.879 54.840 -0.032 0.000 0.747 157 L CB -1.198 40.817 42.059 -0.074 0.000 0.896 157 L HN 0.503 nan 8.230 nan 0.000 0.432 158 Y N -0.803 119.448 120.300 -0.082 0.000 2.153 158 Y HA -0.173 4.310 4.550 -0.112 0.000 0.289 158 Y C 2.297 178.197 175.900 -0.001 0.000 1.127 158 Y CA 1.584 59.655 58.100 -0.050 0.000 1.131 158 Y CB -0.435 37.969 38.460 -0.093 0.000 0.995 158 Y HN 0.151 nan 8.280 nan 0.000 0.505 159 L N -0.454 120.794 121.223 0.042 0.000 2.079 159 L HA -0.227 4.048 4.340 -0.107 0.000 0.210 159 L C 2.303 179.230 176.870 0.096 0.000 1.081 159 L CA 1.598 56.448 54.840 0.016 0.000 0.752 159 L CB -1.719 40.468 42.059 0.215 0.000 0.896 159 L HN 0.360 nan 8.230 nan 0.000 0.433 160 F N 0.451 120.412 119.950 0.018 0.000 2.146 160 F HA -0.184 4.278 4.527 -0.108 0.000 0.298 160 F C 2.263 178.052 175.800 -0.018 0.000 1.096 160 F CA 1.432 59.452 58.000 0.032 0.000 1.275 160 F CB -0.181 38.831 39.000 0.021 0.000 1.008 160 F HN -0.046 nan 8.300 nan 0.000 0.480 161 K N 0.519 120.833 120.400 -0.145 0.000 2.362 161 K HA 0.006 4.262 4.320 -0.107 0.000 0.200 161 K C 1.932 178.368 176.600 -0.274 0.000 1.046 161 K CA 0.813 56.949 56.287 -0.252 0.000 0.952 161 K CB -0.556 31.889 32.500 -0.090 0.000 0.753 161 K HN 0.384 nan 8.250 nan 0.000 0.466 162 L N -0.354 120.702 121.223 -0.279 0.000 2.592 162 L HA 0.112 4.388 4.340 -0.107 0.000 0.227 162 L C 0.899 177.659 176.870 -0.183 0.000 1.127 162 L CA 0.279 54.963 54.840 -0.259 0.000 0.884 162 L CB -0.183 41.673 42.059 -0.338 0.000 1.065 162 L HN 0.273 nan 8.230 nan 0.000 0.457 163 G N 0.550 109.232 108.800 -0.196 0.000 2.198 163 G HA2 -0.289 3.607 3.960 -0.107 0.000 0.260 163 G HA3 -0.289 3.607 3.960 -0.107 0.000 0.260 163 G C 0.702 175.580 174.900 -0.036 0.000 1.025 163 G CA 0.449 45.467 45.100 -0.136 0.000 0.769 163 G HN 0.375 nan 8.290 nan 0.000 0.507 164 L N -1.170 120.053 121.223 -0.000 0.000 2.513 164 L HA 0.584 4.859 4.340 -0.107 0.000 0.222 164 L C 1.395 178.371 176.870 0.178 0.000 1.096 164 L CA 0.949 55.801 54.840 0.019 0.000 0.857 164 L CB 0.053 42.090 42.059 -0.037 0.000 1.026 164 L HN 0.586 nan 8.230 nan 0.000 0.469 165 A N -0.137 122.876 122.820 0.321 0.000 2.587 165 A HA 0.725 4.981 4.320 -0.107 0.000 0.293 165 A C -2.657 175.232 177.584 0.508 0.000 1.087 165 A CA -1.091 51.246 52.037 0.501 0.000 0.692 165 A CB 1.018 20.443 19.000 0.709 0.000 1.291 165 A HN -0.215 nan 8.150 nan 0.000 0.407 166 P HA 0.138 nan 4.420 nan 0.000 0.272 166 P C -0.698 176.812 177.300 0.350 0.000 1.230 166 P CA -0.144 63.167 63.100 0.350 0.000 0.788 166 P CB 0.565 32.375 31.700 0.184 0.000 0.949 167 Q N 1.329 121.097 119.800 -0.052 0.000 2.332 167 Q HA 0.231 4.507 4.340 -0.107 0.000 0.263 167 Q C 0.002 175.884 176.000 -0.196 0.000 0.979 167 Q CA -0.481 55.000 55.803 -0.537 0.000 0.885 167 Q CB 0.339 28.403 28.738 -1.122 0.000 1.218 167 Q HN 0.445 nan 8.270 nan 0.000 0.405 168 I N 3.340 123.724 120.570 -0.309 0.000 2.692 168 I HA -0.057 4.049 4.170 -0.107 0.000 0.284 168 I C -0.141 175.887 176.117 -0.149 0.000 1.159 168 I CA 0.092 61.241 61.300 -0.251 0.000 1.423 168 I CB 0.657 38.332 38.000 -0.542 0.000 1.380 168 I HN 0.744 nan 8.210 nan 0.000 0.580 169 Q N 4.577 124.343 119.800 -0.056 0.000 2.317 169 Q HA 0.199 4.474 4.340 -0.107 0.000 0.229 169 Q C -0.993 175.007 176.000 0.001 0.000 0.984 169 Q CA -0.441 55.343 55.803 -0.030 0.000 0.911 169 Q CB 0.767 29.503 28.738 -0.004 0.000 1.217 169 Q HN 0.517 nan 8.270 nan 0.000 0.501 170 D N 0.872 121.280 120.400 0.014 0.000 2.414 170 D HA 0.246 4.822 4.640 -0.107 0.000 0.232 170 D C -0.565 175.771 176.300 0.059 0.000 1.070 170 D CA -0.251 53.781 54.000 0.054 0.000 0.839 170 D CB 0.627 41.456 40.800 0.048 0.000 1.079 170 D HN 0.469 nan 8.370 nan 0.000 0.521 171 L N 3.886 125.151 121.223 0.069 0.000 2.858 171 L HA 0.139 4.415 4.340 -0.107 0.000 0.251 171 L C 1.386 178.283 176.870 0.044 0.000 1.149 171 L CA -0.565 54.298 54.840 0.039 0.000 0.955 171 L CB -0.241 41.824 42.059 0.010 0.000 1.289 171 L HN 0.434 nan 8.230 nan 0.000 0.542 172 Y N 2.270 122.560 120.300 -0.016 0.000 1.980 172 Y HA -0.392 4.092 4.550 -0.111 0.000 0.249 172 Y C 2.118 178.108 175.900 0.152 0.000 1.215 172 Y CA 2.158 60.259 58.100 0.002 0.000 1.075 172 Y CB -0.668 37.808 38.460 0.027 0.000 0.894 172 Y HN 0.124 nan 8.280 nan 0.000 0.503 173 G N -1.476 107.223 108.800 -0.169 0.000 2.539 173 G HA2 -0.095 3.801 3.960 -0.107 0.000 0.215 173 G HA3 -0.095 3.801 3.960 -0.107 0.000 0.215 173 G C 1.429 176.279 174.900 -0.085 0.000 1.141 173 G CA 0.424 45.391 45.100 -0.222 0.000 0.806 173 G HN 0.362 nan 8.290 nan 0.000 0.533 174 K N -0.286 120.093 120.400 -0.036 0.000 2.442 174 K HA 0.183 4.439 4.320 -0.107 0.000 0.198 174 K C 0.302 176.863 176.600 -0.064 0.000 1.042 174 K CA 0.130 56.393 56.287 -0.039 0.000 0.958 174 K CB 0.229 32.715 32.500 -0.024 0.000 0.766 174 K HN 0.210 nan 8.250 nan 0.000 0.474 175 V N 0.994 120.871 119.914 -0.061 0.000 2.769 175 V HA 0.266 4.322 4.120 -0.107 0.000 0.312 175 V C -0.800 175.228 176.094 -0.111 0.000 1.061 175 V CA -1.014 61.201 62.300 -0.141 0.000 0.931 175 V CB 2.186 33.886 31.823 -0.205 0.000 1.010 175 V HN 0.070 nan 8.190 nan 0.000 0.433 176 D N 1.695 121.912 120.400 -0.305 0.000 2.490 176 D HA 0.656 5.231 4.640 -0.107 0.000 0.232 176 D C -1.295 174.678 176.300 -0.544 0.000 1.053 176 D CA -0.017 53.864 54.000 -0.199 0.000 0.914 176 D CB 2.577 43.308 40.800 -0.115 0.000 1.431 176 D HN 0.248 nan 8.370 nan 0.000 0.483 177 F N -0.427 119.578 119.950 0.092 0.000 2.629 177 F HA 0.291 4.753 4.527 -0.108 0.000 0.316 177 F C 0.922 176.745 175.800 0.038 0.000 1.081 177 F CA -0.959 57.075 58.000 0.056 0.000 0.954 177 F CB 1.408 40.450 39.000 0.071 0.000 1.337 177 F HN 0.087 nan 8.300 nan 0.000 0.474 178 T N -2.645 112.036 114.554 0.211 0.000 2.813 178 T HA 0.136 4.421 4.350 -0.107 0.000 0.297 178 T C 0.945 175.715 174.700 0.118 0.000 1.036 178 T CA -0.290 61.881 62.100 0.117 0.000 1.044 178 T CB 1.126 70.043 68.868 0.081 0.000 0.993 178 T HN 0.835 nan 8.240 nan 0.000 0.535 179 E N 0.167 120.410 120.200 0.071 0.000 2.058 179 E HA -0.234 4.052 4.350 -0.107 0.000 0.194 179 E C 1.975 178.608 176.600 0.056 0.000 0.997 179 E CA 1.549 57.984 56.400 0.057 0.000 0.801 179 E CB -0.126 29.595 29.700 0.034 0.000 0.746 179 E HN 0.874 nan 8.360 nan 0.000 0.450 180 E N 0.897 121.127 120.200 0.050 0.000 2.097 180 E HA -0.245 4.041 4.350 -0.107 0.000 0.196 180 E C 1.721 178.349 176.600 0.047 0.000 1.000 180 E CA 2.042 58.468 56.400 0.043 0.000 0.804 180 E CB -0.036 29.687 29.700 0.038 0.000 0.740 180 E HN 0.357 nan 8.360 nan 0.000 0.454 181 E N -0.249 119.991 120.200 0.066 0.000 2.047 181 E HA -0.148 4.138 4.350 -0.107 0.000 0.191 181 E C 2.107 178.720 176.600 0.022 0.000 0.987 181 E CA 1.088 57.520 56.400 0.053 0.000 0.799 181 E CB -0.128 29.637 29.700 0.108 0.000 0.752 181 E HN 0.311 nan 8.360 nan 0.000 0.449 182 I N 1.966 122.569 120.570 0.055 0.000 2.163 182 I HA -0.272 3.834 4.170 -0.107 0.000 0.243 182 I C 2.011 178.152 176.117 0.040 0.000 1.085 182 I CA 1.260 62.590 61.300 0.050 0.000 1.347 182 I CB -1.267 36.792 38.000 0.098 0.000 1.044 182 I HN 0.154 nan 8.210 nan 0.000 0.408 183 N N 1.371 120.095 118.700 0.041 0.000 2.069 183 N HA -0.173 4.503 4.740 -0.107 0.000 0.191 183 N C 1.554 177.081 175.510 0.029 0.000 1.031 183 N CA 1.274 54.344 53.050 0.034 0.000 0.852 183 N CB -0.394 38.111 38.487 0.031 0.000 1.018 183 N HN 0.399 nan 8.380 nan 0.000 0.423 184 N N 1.046 119.762 118.700 0.026 0.000 2.069 184 N HA -0.163 4.513 4.740 -0.107 0.000 0.191 184 N C 1.735 177.261 175.510 0.027 0.000 1.031 184 N CA 0.873 53.937 53.050 0.024 0.000 0.852 184 N CB -0.463 38.036 38.487 0.021 0.000 1.018 184 N HN 0.215 nan 8.380 nan 0.000 0.423 185 M N 1.711 121.324 119.600 0.022 0.000 2.213 185 M HA -0.086 4.330 4.480 -0.107 0.000 0.263 185 M C 1.818 178.152 176.300 0.056 0.000 1.062 185 M CA 1.457 56.782 55.300 0.043 0.000 1.105 185 M CB -0.285 32.325 32.600 0.017 0.000 1.385 185 M HN 0.028 nan 8.290 nan 0.000 0.417 186 K N -0.807 119.619 120.400 0.044 0.000 2.002 186 K HA -0.176 4.080 4.320 -0.107 0.000 0.209 186 K C 1.735 178.353 176.600 0.030 0.000 1.048 186 K CA 2.217 58.529 56.287 0.041 0.000 0.930 186 K CB -0.513 32.011 32.500 0.039 0.000 0.714 186 K HN 0.592 nan 8.250 nan 0.000 0.438 187 T N -1.445 113.125 114.554 0.027 0.000 2.881 187 T HA -0.130 4.156 4.350 -0.107 0.000 0.270 187 T C 1.755 176.468 174.700 0.021 0.000 1.068 187 T CA 1.398 63.511 62.100 0.021 0.000 1.131 187 T CB -0.124 68.756 68.868 0.020 0.000 0.871 187 T HN 0.274 nan 8.240 nan 0.000 0.479 188 E N 0.730 120.948 120.200 0.030 0.000 2.152 188 E HA 0.049 4.335 4.350 -0.107 0.000 0.192 188 E C 1.485 178.100 176.600 0.024 0.000 0.983 188 E CA 0.454 56.874 56.400 0.033 0.000 0.818 188 E CB -0.489 29.243 29.700 0.052 0.000 0.758 188 E HN 0.359 nan 8.360 nan 0.000 0.467 189 L N 0.757 121.991 121.223 0.019 0.000 2.627 189 L HA 0.123 4.399 4.340 -0.107 0.000 0.233 189 L C 0.928 177.787 176.870 -0.019 0.000 1.144 189 L CA 0.952 55.783 54.840 -0.016 0.000 0.892 189 L CB -0.251 41.794 42.059 -0.023 0.000 1.039 189 L HN 0.132 nan 8.230 nan 0.000 0.442 190 E N -1.111 119.086 120.200 -0.004 0.000 2.933 190 E HA 0.291 4.577 4.350 -0.107 0.000 0.246 190 E C 0.834 177.432 176.600 -0.003 0.000 1.066 190 E CA 0.114 56.511 56.400 -0.005 0.000 0.984 190 E CB 0.079 29.780 29.700 0.002 0.000 2.860 190 E HN 0.094 nan 8.360 nan 0.000 0.586 191 K N 0.000 120.402 120.400 0.003 0.000 2.780 191 K HA 0.000 4.256 4.320 -0.107 0.000 0.191 191 K CA 0.000 56.289 56.287 0.004 0.000 0.838 191 K CB 0.000 32.504 32.500 0.006 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543