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 3dza_1_D DATA FIRST_RESID 42 DATA SEQUENCE AATTQVQKEA ADVLQVAVQG ANAXRDIQFA RLALFHGQPD SAKKLTDDAA DATA SEQUENCE ALLAADDASW AKFVKTDAKA KXIADRYVII NASIALSEDY VATPEKESAI DATA SEQUENCE QSANEKLAKG DQKGAIDTLR LAGIGVIENQ YLXPLNQTRK AVAQSQELLK DATA SEQUENCE AGKYYEANLV LKGAEEGIVV DSEXLV 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 42 A HA 0.000 nan 4.320 nan 0.000 0.244 42 A C 0.000 177.581 177.584 -0.005 0.000 1.274 42 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 42 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 43 A N 0.125 122.944 122.820 -0.003 0.000 1.865 43 A HA -0.057 4.263 4.320 0.000 0.000 0.217 43 A C 2.163 179.745 177.584 -0.004 0.000 1.191 43 A CA 3.035 55.070 52.037 -0.003 0.000 0.623 43 A CB -1.476 17.524 19.000 -0.001 0.000 0.826 43 A HN 0.707 nan 8.150 nan 0.000 0.444 44 T N -0.121 114.431 114.554 -0.003 0.000 2.720 44 T HA -0.144 4.206 4.350 0.000 0.000 0.268 44 T C 1.980 176.675 174.700 -0.009 0.000 1.037 44 T CA 2.012 64.109 62.100 -0.005 0.000 1.144 44 T CB -0.633 68.234 68.868 -0.003 0.000 0.864 44 T HN 0.592 nan 8.240 nan 0.000 0.444 45 T N 1.798 116.345 114.554 -0.010 0.000 2.746 45 T HA -0.119 4.232 4.350 0.000 0.000 0.267 45 T C 2.052 176.741 174.700 -0.018 0.000 1.039 45 T CA 0.993 63.083 62.100 -0.017 0.000 1.142 45 T CB -0.245 68.613 68.868 -0.016 0.000 0.866 45 T HN 0.261 nan 8.240 nan 0.000 0.444 46 Q N 0.825 120.617 119.800 -0.012 0.000 2.050 46 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 46 Q C 2.453 178.448 176.000 -0.008 0.000 0.980 46 Q CA 1.332 57.129 55.803 -0.010 0.000 0.840 46 Q CB -0.548 28.186 28.738 -0.007 0.000 0.898 46 Q HN 0.391 nan 8.270 nan 0.000 0.424 47 V N 1.398 121.309 119.914 -0.006 0.000 2.295 47 V HA -0.285 3.835 4.120 0.000 0.000 0.246 47 V C 2.510 178.602 176.094 -0.003 0.000 1.049 47 V CA 2.133 64.431 62.300 -0.003 0.000 1.024 47 V CB -0.564 31.258 31.823 -0.001 0.000 0.648 47 V HN 0.422 nan 8.190 nan 0.000 0.447 48 Q N -0.466 119.328 119.800 -0.009 0.000 2.124 48 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 48 Q C 2.338 178.328 176.000 -0.017 0.000 0.977 48 Q CA 1.650 57.445 55.803 -0.014 0.000 0.850 48 Q CB -0.203 28.521 28.738 -0.023 0.000 0.901 48 Q HN 0.434 nan 8.270 nan 0.000 0.429 49 K N 1.499 121.887 120.400 -0.021 0.000 2.026 49 K HA -0.206 4.114 4.320 0.000 0.000 0.208 49 K C 1.736 178.339 176.600 0.004 0.000 1.048 49 K CA 1.750 58.023 56.287 -0.022 0.000 0.929 49 K CB -0.184 32.300 32.500 -0.027 0.000 0.713 49 K HN 0.198 nan 8.250 nan 0.000 0.439 50 E N -0.619 119.585 120.200 0.007 0.000 2.051 50 E HA -0.180 4.170 4.350 0.000 0.000 0.192 50 E C 1.787 178.403 176.600 0.027 0.000 0.991 50 E CA 1.165 57.576 56.400 0.018 0.000 0.799 50 E CB -0.251 29.455 29.700 0.011 0.000 0.748 50 E HN 0.368 nan 8.360 nan 0.000 0.449 51 A N 1.253 124.085 122.820 0.020 0.000 1.883 51 A HA -0.147 4.174 4.320 0.000 0.000 0.217 51 A C 2.407 180.015 177.584 0.041 0.000 1.186 51 A CA 2.049 54.102 52.037 0.026 0.000 0.624 51 A CB -0.862 18.148 19.000 0.017 0.000 0.822 51 A HN 0.433 nan 8.150 nan 0.000 0.444 52 A N -0.221 122.620 122.820 0.035 0.000 1.898 52 A HA -0.148 4.172 4.320 0.000 0.000 0.216 52 A C 1.774 179.436 177.584 0.130 0.000 1.181 52 A CA 1.848 53.913 52.037 0.046 0.000 0.620 52 A CB -0.608 18.380 19.000 -0.019 0.000 0.819 52 A HN 0.447 nan 8.150 nan 0.000 0.442 53 D N -0.152 120.334 120.400 0.143 0.000 2.116 53 D HA -0.153 4.487 4.640 0.000 0.000 0.193 53 D C 2.130 178.523 176.300 0.156 0.000 0.998 53 D CA 2.093 56.235 54.000 0.236 0.000 0.836 53 D CB -0.497 40.390 40.800 0.146 0.000 0.951 53 D HN 0.472 nan 8.370 nan 0.000 0.449 54 V N -1.268 118.701 119.914 0.091 0.000 3.041 54 V HA 0.004 4.125 4.120 0.000 0.000 0.260 54 V C 1.909 178.042 176.094 0.066 0.000 1.105 54 V CA 0.876 63.211 62.300 0.058 0.000 1.125 54 V CB -0.680 31.165 31.823 0.037 0.000 0.730 54 V HN 0.103 nan 8.190 nan 0.000 0.479 55 L N 0.063 121.341 121.223 0.092 0.000 2.592 55 L HA 0.257 4.597 4.340 0.000 0.000 0.227 55 L C 1.162 178.113 176.870 0.135 0.000 1.127 55 L CA 0.243 55.139 54.840 0.093 0.000 0.884 55 L CB -0.481 41.627 42.059 0.082 0.000 1.065 55 L HN 0.444 nan 8.230 nan 0.000 0.457 56 Q N -0.438 119.477 119.800 0.192 0.000 2.453 56 Q HA -0.176 4.164 4.340 0.000 0.000 0.294 56 Q C -0.664 175.596 176.000 0.434 0.000 1.295 56 Q CA 0.092 56.067 55.803 0.285 0.000 0.853 56 Q CB -1.882 26.930 28.738 0.123 0.000 1.193 56 Q HN 0.244 nan 8.270 nan 0.000 0.461 57 V N 0.091 120.215 119.914 0.351 0.000 2.448 57 V HA 0.612 4.732 4.120 0.000 0.000 0.295 57 V C 0.347 176.279 176.094 -0.270 0.000 1.025 57 V CA -0.161 62.215 62.300 0.125 0.000 0.859 57 V CB 1.879 33.741 31.823 0.066 0.000 0.988 57 V HN 0.328 nan 8.190 nan 0.000 0.431 58 A N 4.035 126.539 122.820 -0.527 0.000 2.915 58 A HA 0.347 4.667 4.320 0.000 0.000 0.292 58 A C 1.209 178.592 177.584 -0.336 0.000 1.632 58 A CA 0.075 51.583 52.037 -0.880 0.000 1.337 58 A CB 0.273 18.943 19.000 -0.551 0.000 1.111 58 A HN 0.917 nan 8.150 nan 0.000 0.569 59 V N 2.294 122.034 119.914 -0.290 0.000 2.568 59 V HA -0.297 3.823 4.120 0.000 0.000 0.253 59 V C 2.416 178.437 176.094 -0.122 0.000 1.072 59 V CA 2.824 65.033 62.300 -0.151 0.000 1.084 59 V CB -0.467 31.288 31.823 -0.113 0.000 0.676 59 V HN 1.020 nan 8.190 nan 0.000 0.469 60 Q N -0.133 119.562 119.800 -0.175 0.000 2.135 60 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 60 Q C 2.089 178.138 176.000 0.083 0.000 0.981 60 Q CA 2.291 58.033 55.803 -0.102 0.000 0.856 60 Q CB -0.644 27.933 28.738 -0.268 0.000 0.902 60 Q HN 0.668 nan 8.270 nan 0.000 0.425 61 G N -0.089 108.827 108.800 0.194 0.000 2.394 61 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 61 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 61 G C 1.474 176.398 174.900 0.041 0.000 1.165 61 G CA 0.676 45.901 45.100 0.209 0.000 0.784 61 G HN 0.502 nan 8.290 nan 0.000 0.535 62 A N 1.425 124.241 122.820 -0.006 0.000 1.917 62 A HA -0.162 4.158 4.320 0.000 0.000 0.219 62 A C 2.285 179.818 177.584 -0.085 0.000 1.182 62 A CA 2.074 54.077 52.037 -0.058 0.000 0.633 62 A CB -0.492 18.464 19.000 -0.073 0.000 0.819 62 A HN 0.355 nan 8.150 nan 0.000 0.448 63 N N 0.394 119.051 118.700 -0.071 0.000 2.142 63 N HA 0.025 4.765 4.740 0.000 0.000 0.186 63 N C 1.170 176.629 175.510 -0.085 0.000 1.023 63 N CA 1.000 53.995 53.050 -0.092 0.000 0.852 63 N CB -0.810 37.636 38.487 -0.068 0.000 0.998 63 N HN 0.536 nan 8.380 nan 0.000 0.424 67 D N 1.590 121.827 120.400 -0.273 0.000 2.116 67 D HA -0.139 4.501 4.640 0.000 0.000 0.193 67 D C 1.827 178.101 176.300 -0.043 0.000 0.998 67 D CA 1.790 55.716 54.000 -0.124 0.000 0.836 67 D CB -0.131 40.639 40.800 -0.050 0.000 0.951 67 D HN 0.355 nan 8.370 nan 0.000 0.449 68 I N 0.753 121.292 120.570 -0.052 0.000 2.127 68 I HA -0.306 3.864 4.170 0.000 0.000 0.241 68 I C 2.692 178.824 176.117 0.025 0.000 1.075 68 I CA 1.162 62.455 61.300 -0.011 0.000 1.334 68 I CB -0.313 37.672 38.000 -0.024 0.000 1.040 68 I HN 0.050 nan 8.210 nan 0.000 0.405 69 Q N 0.685 120.485 119.800 -0.001 0.000 2.045 69 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 69 Q C 2.335 178.476 176.000 0.235 0.000 0.991 69 Q CA 2.075 57.922 55.803 0.072 0.000 0.851 69 Q CB -0.125 28.613 28.738 -0.000 0.000 0.911 69 Q HN 0.351 nan 8.270 nan 0.000 0.418 70 F N 0.236 120.186 119.950 -0.001 0.000 2.234 70 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 70 F C 2.451 178.245 175.800 -0.009 0.000 1.087 70 F CA 0.699 58.693 58.000 -0.011 0.000 1.340 70 F CB -1.299 37.687 39.000 -0.025 0.000 1.031 70 F HN 0.217 nan 8.300 nan 0.000 0.500 71 A N 0.366 123.296 122.820 0.182 0.000 1.877 71 A HA -0.207 4.113 4.320 0.000 0.000 0.216 71 A C 2.428 180.050 177.584 0.063 0.000 1.186 71 A CA 1.551 53.639 52.037 0.085 0.000 0.620 71 A CB -0.651 18.380 19.000 0.052 0.000 0.822 71 A HN 0.291 nan 8.150 nan 0.000 0.443 72 R N -0.705 119.853 120.500 0.096 0.000 2.081 72 R HA -0.035 4.305 4.340 0.000 0.000 0.235 72 R C 2.130 178.561 176.300 0.217 0.000 1.131 72 R CA 1.345 57.519 56.100 0.124 0.000 0.960 72 R CB -0.565 29.831 30.300 0.159 0.000 0.856 72 R HN 0.497 nan 8.270 nan 0.000 0.436 73 L N 0.334 121.686 121.223 0.215 0.000 1.989 73 L HA -0.237 4.103 4.340 0.000 0.000 0.211 73 L C 2.719 179.728 176.870 0.232 0.000 1.071 73 L CA 1.487 56.473 54.840 0.244 0.000 0.749 73 L CB -0.626 41.491 42.059 0.096 0.000 0.890 73 L HN 0.276 nan 8.230 nan 0.000 0.431 74 A N -0.049 122.809 122.820 0.063 0.000 1.892 74 A HA -0.233 4.087 4.320 0.000 0.000 0.218 74 A C 2.218 179.802 177.584 0.000 0.000 1.188 74 A CA 1.739 53.774 52.037 -0.003 0.000 0.631 74 A CB -0.856 18.121 19.000 -0.039 0.000 0.822 74 A HN 0.392 nan 8.150 nan 0.000 0.447 75 L N -2.226 118.948 121.223 -0.081 0.000 2.013 75 L HA -0.205 4.135 4.340 0.000 0.000 0.212 75 L C 2.253 178.974 176.870 -0.250 0.000 1.073 75 L CA 1.497 56.171 54.840 -0.276 0.000 0.753 75 L CB -0.549 41.261 42.059 -0.416 0.000 0.890 75 L HN 0.398 nan 8.230 nan 0.000 0.432 76 F N -1.433 118.558 119.950 0.068 0.000 2.802 76 F HA -0.051 4.476 4.527 0.001 0.000 0.300 76 F C 1.652 177.421 175.800 -0.051 0.000 1.168 76 F CA 0.522 58.541 58.000 0.032 0.000 1.433 76 F CB -0.555 38.465 39.000 0.033 0.000 1.115 76 F HN 0.117 nan 8.300 nan 0.000 0.582 77 H N -0.881 118.241 119.070 0.087 0.000 2.517 77 H HA 0.343 4.899 4.556 0.000 0.000 0.282 77 H C 1.681 176.997 175.328 -0.021 0.000 1.023 77 H CA -0.026 56.039 56.048 0.029 0.000 1.169 77 H CB -0.251 29.512 29.762 0.001 0.000 1.454 77 H HN 0.122 nan 8.280 nan 0.000 0.556 78 G N 1.372 110.187 108.800 0.025 0.000 2.323 78 G HA2 -0.336 3.624 3.960 0.000 0.000 0.292 78 G HA3 -0.336 3.624 3.960 0.000 0.000 0.292 78 G C 0.055 174.909 174.900 -0.077 0.000 1.040 78 G CA 0.031 45.097 45.100 -0.057 0.000 0.942 78 G HN 0.532 nan 8.290 nan 0.000 0.506 79 Q N -0.589 119.153 119.800 -0.096 0.000 2.851 79 Q HA 0.224 4.564 4.340 0.000 0.000 0.331 79 Q C -1.323 174.581 176.000 -0.160 0.000 0.979 79 Q CA -1.643 54.102 55.803 -0.097 0.000 0.955 79 Q CB 1.590 30.294 28.738 -0.057 0.000 1.298 79 Q HN 0.368 nan 8.270 nan 0.000 0.432 80 P HA -0.156 nan 4.420 nan 0.000 0.221 80 P C 0.138 177.367 177.300 -0.118 0.000 1.150 80 P CA 1.050 63.963 63.100 -0.312 0.000 0.800 80 P CB 0.506 31.892 31.700 -0.522 0.000 0.787 81 D N -0.267 120.089 120.400 -0.073 0.000 2.117 81 D HA -0.113 4.527 4.640 0.000 0.000 0.198 81 D C 2.211 178.496 176.300 -0.025 0.000 0.982 81 D CA 1.146 55.130 54.000 -0.028 0.000 0.828 81 D CB -0.865 39.924 40.800 -0.019 0.000 0.967 81 D HN 0.118 nan 8.370 nan 0.000 0.464 82 S N 0.134 115.811 115.700 -0.038 0.000 2.356 82 S HA -0.160 4.311 4.470 0.000 0.000 0.223 82 S C 2.060 176.651 174.600 -0.016 0.000 1.032 82 S CA 1.515 59.698 58.200 -0.028 0.000 1.005 82 S CB -0.224 62.948 63.200 -0.046 0.000 0.867 82 S HN 0.260 nan 8.310 nan 0.000 0.449 83 A N 1.361 124.160 122.820 -0.035 0.000 1.908 83 A HA -0.168 4.152 4.320 0.000 0.000 0.218 83 A C 2.112 179.700 177.584 0.005 0.000 1.181 83 A CA 2.062 54.088 52.037 -0.019 0.000 0.627 83 A CB -0.734 18.230 19.000 -0.060 0.000 0.818 83 A HN 0.656 nan 8.150 nan 0.000 0.445 84 K N -0.082 120.322 120.400 0.007 0.000 2.026 84 K HA -0.183 4.137 4.320 0.000 0.000 0.208 84 K C 2.010 178.621 176.600 0.018 0.000 1.048 84 K CA 1.777 58.077 56.287 0.021 0.000 0.929 84 K CB -0.202 32.314 32.500 0.027 0.000 0.713 84 K HN 0.458 nan 8.250 nan 0.000 0.439 85 K N 0.488 120.897 120.400 0.014 0.000 2.063 85 K HA -0.132 4.188 4.320 0.000 0.000 0.208 85 K C 2.171 178.786 176.600 0.024 0.000 1.048 85 K CA 1.493 57.790 56.287 0.017 0.000 0.928 85 K CB -0.128 32.380 32.500 0.014 0.000 0.713 85 K HN 0.148 nan 8.250 nan 0.000 0.442 86 L N 0.373 121.614 121.223 0.031 0.000 2.027 86 L HA -0.154 4.186 4.340 0.000 0.000 0.206 86 L C 2.377 179.264 176.870 0.027 0.000 1.074 86 L CA 1.297 56.162 54.840 0.043 0.000 0.745 86 L CB -0.569 41.534 42.059 0.074 0.000 0.898 86 L HN 0.189 nan 8.230 nan 0.000 0.433 87 T N -1.265 113.303 114.554 0.023 0.000 2.821 87 T HA -0.147 4.203 4.350 0.000 0.000 0.267 87 T C 1.397 176.105 174.700 0.014 0.000 1.046 87 T CA 1.261 63.370 62.100 0.016 0.000 1.139 87 T CB -0.230 68.648 68.868 0.016 0.000 0.871 87 T HN 0.267 nan 8.240 nan 0.000 0.454 88 D N 1.052 121.462 120.400 0.017 0.000 2.144 88 D HA -0.078 4.562 4.640 0.000 0.000 0.199 88 D C 1.921 178.231 176.300 0.017 0.000 0.984 88 D CA 1.002 55.011 54.000 0.016 0.000 0.834 88 D CB -0.478 40.332 40.800 0.016 0.000 0.955 88 D HN 0.371 nan 8.370 nan 0.000 0.465 89 D N 0.122 120.532 120.400 0.017 0.000 2.117 89 D HA -0.088 4.552 4.640 0.000 0.000 0.197 89 D C 1.970 178.280 176.300 0.018 0.000 0.987 89 D CA 1.552 55.562 54.000 0.016 0.000 0.829 89 D CB 0.002 40.811 40.800 0.015 0.000 0.961 89 D HN 0.092 nan 8.370 nan 0.000 0.460 90 A N 0.479 123.307 122.820 0.012 0.000 1.908 90 A HA -0.035 4.285 4.320 0.000 0.000 0.218 90 A C 2.355 179.954 177.584 0.024 0.000 1.181 90 A CA 2.228 54.272 52.037 0.012 0.000 0.627 90 A CB -1.118 17.880 19.000 -0.004 0.000 0.818 90 A HN 0.326 nan 8.150 nan 0.000 0.445 91 A N -0.107 122.724 122.820 0.019 0.000 1.877 91 A HA 0.119 4.440 4.320 0.000 0.000 0.216 91 A C 2.545 180.154 177.584 0.041 0.000 1.186 91 A CA 2.323 54.373 52.037 0.022 0.000 0.620 91 A CB -1.136 17.873 19.000 0.015 0.000 0.822 91 A HN 1.114 nan 8.150 nan 0.000 0.443 92 A N -0.293 122.550 122.820 0.038 0.000 1.877 92 A HA -0.069 4.252 4.320 0.000 0.000 0.216 92 A C 2.206 179.831 177.584 0.069 0.000 1.186 92 A CA 1.586 53.650 52.037 0.044 0.000 0.620 92 A CB -0.666 18.351 19.000 0.028 0.000 0.822 92 A HN 0.483 nan 8.150 nan 0.000 0.443 93 L N -0.750 120.519 121.223 0.076 0.000 2.017 93 L HA -0.180 4.160 4.340 0.000 0.000 0.208 93 L C 2.520 179.551 176.870 0.269 0.000 1.073 93 L CA 1.207 56.119 54.840 0.119 0.000 0.745 93 L CB -0.582 41.538 42.059 0.101 0.000 0.894 93 L HN 0.358 nan 8.230 nan 0.000 0.432 94 L N -0.358 121.007 121.223 0.235 0.000 2.201 94 L HA -0.139 4.201 4.340 0.000 0.000 0.212 94 L C 2.652 179.680 176.870 0.264 0.000 1.105 94 L CA 0.755 55.744 54.840 0.249 0.000 0.775 94 L CB -0.636 41.436 42.059 0.022 0.000 0.913 94 L HN 0.237 nan 8.230 nan 0.000 0.440 95 A N 0.316 123.248 122.820 0.187 0.000 2.168 95 A HA 0.203 4.523 4.320 0.000 0.000 0.215 95 A C 1.434 179.135 177.584 0.194 0.000 1.152 95 A CA 0.542 52.668 52.037 0.149 0.000 0.716 95 A CB -0.521 18.530 19.000 0.085 0.000 0.794 95 A HN 0.301 nan 8.150 nan 0.000 0.465 96 A N 1.588 124.556 122.820 0.247 0.000 2.587 96 A HA 0.313 4.633 4.320 0.000 0.000 0.233 96 A C 0.276 178.012 177.584 0.252 0.000 1.049 96 A CA 0.263 52.389 52.037 0.148 0.000 0.754 96 A CB -0.196 18.754 19.000 -0.083 0.000 0.977 96 A HN 0.659 nan 8.150 nan 0.000 0.509 97 D N 1.544 122.022 120.400 0.130 0.000 2.368 97 D HA 0.106 4.746 4.640 0.000 0.000 0.240 97 D C 0.239 176.703 176.300 0.273 0.000 1.169 97 D CA -0.186 53.914 54.000 0.166 0.000 0.906 97 D CB 0.405 41.257 40.800 0.087 0.000 1.187 97 D HN 0.417 nan 8.370 nan 0.000 0.435 98 D N 0.824 121.368 120.400 0.241 0.000 2.123 98 D HA -0.166 4.474 4.640 0.000 0.000 0.196 98 D C 2.013 178.446 176.300 0.222 0.000 0.992 98 D CA 2.197 56.353 54.000 0.261 0.000 0.833 98 D CB -0.631 40.249 40.800 0.134 0.000 0.954 98 D HN 0.601 nan 8.370 nan 0.000 0.455 99 A N 0.768 123.666 122.820 0.130 0.000 1.940 99 A HA -0.211 4.109 4.320 0.000 0.000 0.219 99 A C 2.312 179.937 177.584 0.068 0.000 1.176 99 A CA 2.471 54.556 52.037 0.081 0.000 0.631 99 A CB -0.671 18.354 19.000 0.042 0.000 0.814 99 A HN 0.355 nan 8.150 nan 0.000 0.446 100 S N -2.098 113.632 115.700 0.049 0.000 2.406 100 S HA -0.163 4.307 4.470 0.000 0.000 0.228 100 S C 1.657 176.255 174.600 -0.003 0.000 1.020 100 S CA 0.995 59.167 58.200 -0.047 0.000 0.965 100 S CB -0.724 62.376 63.200 -0.166 0.000 0.798 100 S HN 0.715 nan 8.310 nan 0.000 0.488 101 W N 1.768 123.151 121.300 0.138 0.000 2.658 101 W HA 0.442 5.101 4.660 -0.000 0.000 0.263 101 W C 2.765 179.389 176.519 0.175 0.000 1.274 101 W CA 0.089 57.564 57.345 0.216 0.000 1.343 101 W CB -0.291 29.242 29.460 0.123 0.000 1.106 101 W HN 0.405 nan 8.180 nan 0.000 0.615 102 A N 1.843 124.820 122.820 0.260 0.000 1.917 102 A HA -0.290 4.031 4.320 0.000 0.000 0.219 102 A C 2.008 179.614 177.584 0.036 0.000 1.182 102 A CA 2.259 54.377 52.037 0.135 0.000 0.633 102 A CB -0.853 18.189 19.000 0.070 0.000 0.819 102 A HN 0.468 nan 8.150 nan 0.000 0.448 103 K N -1.759 118.561 120.400 -0.134 0.000 2.439 103 K HA -0.002 4.318 4.320 0.000 0.000 0.197 103 K C 0.589 176.946 176.600 -0.405 0.000 1.041 103 K CA 1.158 57.243 56.287 -0.337 0.000 0.970 103 K CB -0.298 31.880 32.500 -0.538 0.000 0.773 103 K HN 0.412 nan 8.250 nan 0.000 0.479 104 F N 1.358 121.374 119.950 0.111 0.000 2.695 104 F HA 0.199 4.726 4.527 0.000 0.000 0.303 104 F C 0.413 176.298 175.800 0.142 0.000 1.091 104 F CA -0.724 57.356 58.000 0.133 0.000 1.300 104 F CB 0.446 39.559 39.000 0.188 0.000 1.071 104 F HN -0.286 nan 8.300 nan 0.000 0.578 105 V N 1.755 121.819 119.914 0.250 0.000 2.508 105 V HA -0.013 4.107 4.120 0.000 0.000 0.281 105 V C 0.612 176.788 176.094 0.138 0.000 1.041 105 V CA -0.769 61.644 62.300 0.189 0.000 1.016 105 V CB 0.994 32.905 31.823 0.147 0.000 0.984 105 V HN 0.105 nan 8.190 nan 0.000 0.478 106 K N 3.632 124.115 120.400 0.140 0.000 2.171 106 K HA 0.088 4.408 4.320 0.000 0.000 0.274 106 K C 1.348 177.993 176.600 0.074 0.000 1.110 106 K CA 0.097 56.441 56.287 0.095 0.000 0.952 106 K CB 0.185 32.735 32.500 0.084 0.000 1.309 106 K HN 0.937 nan 8.250 nan 0.000 0.414 107 T N -0.221 114.367 114.554 0.057 0.000 2.915 107 T HA -0.143 4.207 4.350 0.000 0.000 0.269 107 T C 0.894 175.611 174.700 0.029 0.000 1.071 107 T CA 1.132 63.260 62.100 0.046 0.000 1.132 107 T CB -0.156 68.733 68.868 0.035 0.000 0.878 107 T HN 0.647 nan 8.240 nan 0.000 0.479 108 D N 1.444 121.854 120.400 0.017 0.000 2.427 108 D HA 0.389 5.029 4.640 0.000 0.000 0.224 108 D C 0.420 176.708 176.300 -0.020 0.000 1.157 108 D CA -0.533 53.467 54.000 -0.001 0.000 0.828 108 D CB -0.575 40.224 40.800 -0.002 0.000 0.974 108 D HN 0.520 nan 8.370 nan 0.000 0.498 109 A N 0.226 123.031 122.820 -0.025 0.000 2.566 109 A HA 0.387 4.707 4.320 0.000 0.000 0.245 109 A C 1.594 179.113 177.584 -0.109 0.000 1.056 109 A CA 0.582 52.569 52.037 -0.083 0.000 0.757 109 A CB 0.230 19.155 19.000 -0.124 0.000 0.979 109 A HN 0.405 nan 8.150 nan 0.000 0.508 110 K N 1.685 122.015 120.400 -0.116 0.000 2.276 110 K HA 0.566 4.887 4.320 0.000 0.000 0.198 110 K C 0.964 177.487 176.600 -0.127 0.000 1.052 110 K CA 1.253 57.481 56.287 -0.098 0.000 0.984 110 K CB -0.095 32.363 32.500 -0.071 0.000 0.836 110 K HN 1.821 nan 8.250 nan 0.000 0.490 111 A N 2.180 124.893 122.820 -0.179 0.000 2.838 111 A HA 0.508 4.828 4.320 0.000 0.000 0.337 111 A C -0.136 177.262 177.584 -0.311 0.000 1.383 111 A CA -0.506 51.420 52.037 -0.185 0.000 0.985 111 A CB -0.188 18.723 19.000 -0.148 0.000 1.157 111 A HN 0.412 nan 8.150 nan 0.000 0.497 115 A N 2.890 125.762 122.820 0.088 0.000 2.444 115 A HA 0.504 4.824 4.320 0.000 0.000 0.287 115 A C -0.312 177.311 177.584 0.064 0.000 1.195 115 A CA 0.677 52.763 52.037 0.082 0.000 0.858 115 A CB -0.281 18.745 19.000 0.043 0.000 1.117 115 A HN 0.665 nan 8.150 nan 0.000 0.521 116 D N 0.843 121.306 120.400 0.105 0.000 2.665 116 D HA 0.269 4.909 4.640 0.000 0.000 0.287 116 D C -0.859 175.477 176.300 0.061 0.000 1.266 116 D CA -0.629 53.368 54.000 -0.004 0.000 0.830 116 D CB 1.177 41.860 40.800 -0.195 0.000 1.356 116 D HN 0.389 nan 8.370 nan 0.000 0.437 117 R N 1.551 122.030 120.500 -0.036 0.000 2.216 117 R HA 0.254 4.594 4.340 0.000 0.000 0.332 117 R C -0.772 175.491 176.300 -0.063 0.000 1.056 117 R CA -0.267 55.842 56.100 0.015 0.000 0.901 117 R CB -0.178 30.115 30.300 -0.011 0.000 1.039 117 R HN 0.320 nan 8.270 nan 0.000 0.456 118 Y N 1.557 121.846 120.300 -0.018 0.000 2.383 118 Y HA 0.159 4.709 4.550 0.001 0.000 0.344 118 Y C 0.597 176.509 175.900 0.020 0.000 0.986 118 Y CA -0.408 57.683 58.100 -0.015 0.000 1.175 118 Y CB 1.337 39.792 38.460 -0.008 0.000 1.152 118 Y HN 0.181 nan 8.280 nan 0.000 0.511 119 V N 5.844 125.819 119.914 0.101 0.000 2.439 119 V HA 0.225 4.345 4.120 0.000 0.000 0.282 119 V C 0.307 176.507 176.094 0.177 0.000 1.039 119 V CA -0.944 61.448 62.300 0.154 0.000 0.913 119 V CB 1.232 33.105 31.823 0.083 0.000 0.983 119 V HN 0.572 nan 8.190 nan 0.000 0.460 120 I N 6.237 126.937 120.570 0.215 0.000 2.389 120 I HA 0.096 4.266 4.170 0.000 0.000 0.295 120 I C 1.236 177.447 176.117 0.157 0.000 1.117 120 I CA 0.372 61.782 61.300 0.184 0.000 1.317 120 I CB 0.301 38.412 38.000 0.186 0.000 1.431 120 I HN 0.705 nan 8.210 nan 0.000 0.521 121 I N 2.248 122.899 120.570 0.134 0.000 3.854 121 I HA 0.347 4.517 4.170 0.000 0.000 0.312 121 I C 0.524 176.678 176.117 0.061 0.000 1.273 121 I CA 0.298 61.647 61.300 0.081 0.000 1.298 121 I CB 0.134 38.176 38.000 0.071 0.000 1.071 121 I HN 0.465 nan 8.210 nan 0.000 0.428 122 N N 1.030 119.811 118.700 0.136 0.000 2.823 122 N HA 0.768 5.508 4.740 0.000 0.000 0.251 122 N C -1.907 173.764 175.510 0.270 0.000 1.392 122 N CA 0.037 53.160 53.050 0.122 0.000 0.864 122 N CB 2.684 41.161 38.487 -0.017 0.000 1.481 122 N HN 0.302 nan 8.380 nan 0.000 0.508 123 A N 0.074 123.025 122.820 0.219 0.000 2.608 123 A HA 0.742 5.062 4.320 0.000 0.000 0.292 123 A C -1.280 176.415 177.584 0.186 0.000 1.066 123 A CA -0.274 51.910 52.037 0.246 0.000 0.676 123 A CB 0.810 19.898 19.000 0.146 0.000 1.277 123 A HN 0.979 nan 8.150 nan 0.000 0.413 124 S N 0.466 116.281 115.700 0.191 0.000 2.596 124 S HA 0.742 5.212 4.470 0.000 0.000 0.270 124 S C -0.950 173.708 174.600 0.097 0.000 1.155 124 S CA -0.775 57.504 58.200 0.130 0.000 0.827 124 S CB 0.984 64.272 63.200 0.147 0.000 1.130 124 S HN 0.823 nan 8.310 nan 0.000 0.467 125 I N 1.868 122.482 120.570 0.072 0.000 2.441 125 I HA 0.478 4.648 4.170 0.000 0.000 0.287 125 I C 0.679 176.830 176.117 0.057 0.000 1.049 125 I CA -0.201 61.132 61.300 0.056 0.000 1.381 125 I CB 0.689 38.717 38.000 0.047 0.000 1.409 125 I HN 0.956 nan 8.210 nan 0.000 0.523 126 A N 8.134 130.982 122.820 0.046 0.000 2.288 126 A HA 0.733 5.053 4.320 0.000 0.000 0.320 126 A C -0.768 176.837 177.584 0.035 0.000 1.217 126 A CA -0.511 51.552 52.037 0.043 0.000 0.840 126 A CB 1.073 20.091 19.000 0.031 0.000 1.179 126 A HN 0.733 nan 8.150 nan 0.000 0.504 127 L N 2.417 123.666 121.223 0.043 0.000 2.431 127 L HA 0.800 5.140 4.340 0.000 0.000 0.266 127 L C -0.516 176.375 176.870 0.035 0.000 0.978 127 L CA -0.173 54.688 54.840 0.034 0.000 0.822 127 L CB 2.211 44.298 42.059 0.047 0.000 1.310 127 L HN 0.643 nan 8.230 nan 0.000 0.409 128 S N 3.024 118.719 115.700 -0.008 0.000 2.614 128 S HA 0.710 5.180 4.470 0.000 0.000 0.288 128 S C -1.192 173.323 174.600 -0.140 0.000 1.137 128 S CA -0.388 57.789 58.200 -0.038 0.000 0.992 128 S CB 1.300 64.491 63.200 -0.014 0.000 1.026 128 S HN 0.835 nan 8.310 nan 0.000 0.486 129 E N 2.267 122.278 120.200 -0.314 0.000 2.460 129 E HA 0.457 4.807 4.350 0.000 0.000 0.277 129 E C -0.820 175.476 176.600 -0.507 0.000 1.010 129 E CA -0.822 55.329 56.400 -0.415 0.000 0.838 129 E CB 0.353 29.761 29.700 -0.487 0.000 1.448 129 E HN 0.371 nan 8.360 nan 0.000 0.462 130 D N -0.604 119.594 120.400 -0.336 0.000 2.339 130 D HA -0.045 4.595 4.640 0.000 0.000 0.217 130 D C -0.169 176.119 176.300 -0.020 0.000 1.050 130 D CA -0.031 53.889 54.000 -0.135 0.000 0.856 130 D CB -0.517 40.255 40.800 -0.047 0.000 0.922 130 D HN 0.569 nan 8.370 nan 0.000 0.518 131 Y N -1.536 118.766 120.300 0.005 0.000 4.604 131 Y HA -0.238 4.313 4.550 0.000 0.000 0.230 131 Y C -0.148 175.754 175.900 0.004 0.000 1.066 131 Y CA 0.460 58.563 58.100 0.005 0.000 1.990 131 Y CB -2.182 36.281 38.460 0.005 0.000 1.619 131 Y HN 0.008 nan 8.280 nan 0.000 0.649 132 V N 0.593 120.549 119.914 0.070 0.000 2.364 132 V HA 0.694 4.814 4.120 0.000 0.000 0.272 132 V C 0.694 176.801 176.094 0.022 0.000 1.036 132 V CA -0.671 61.658 62.300 0.049 0.000 0.880 132 V CB 1.322 33.164 31.823 0.032 0.000 0.991 132 V HN 0.348 nan 8.190 nan 0.000 0.460 133 A N 4.678 127.516 122.820 0.029 0.000 2.450 133 A HA 0.642 4.962 4.320 0.000 0.000 0.255 133 A C 0.577 178.167 177.584 0.009 0.000 1.096 133 A CA 0.218 52.265 52.037 0.018 0.000 0.778 133 A CB 0.163 19.177 19.000 0.023 0.000 1.031 133 A HN 1.019 nan 8.150 nan 0.000 0.494 134 T N -0.156 114.399 114.554 0.002 0.000 2.896 134 T HA 0.664 5.015 4.350 0.000 0.000 0.297 134 T C -2.412 172.288 174.700 -0.000 0.000 1.108 134 T CA -1.553 60.548 62.100 0.000 0.000 1.004 134 T CB 1.901 70.766 68.868 -0.004 0.000 1.159 134 T HN 0.235 nan 8.240 nan 0.000 0.499 135 P HA -0.075 nan 4.420 nan 0.000 0.218 135 P C 1.274 178.573 177.300 -0.002 0.000 1.149 135 P CA 1.024 64.124 63.100 -0.000 0.000 0.817 135 P CB 0.202 31.903 31.700 0.001 0.000 0.785 136 E N 0.734 120.932 120.200 -0.004 0.000 2.077 136 E HA -0.210 4.140 4.350 0.000 0.000 0.193 136 E C 1.841 178.435 176.600 -0.009 0.000 0.989 136 E CA 1.304 57.700 56.400 -0.006 0.000 0.800 136 E CB -0.164 29.532 29.700 -0.008 0.000 0.746 136 E HN 0.142 nan 8.360 nan 0.000 0.452 137 K N 0.263 120.657 120.400 -0.011 0.000 2.057 137 K HA -0.144 4.177 4.320 0.000 0.000 0.206 137 K C 2.180 178.774 176.600 -0.009 0.000 1.050 137 K CA 1.606 57.884 56.287 -0.015 0.000 0.935 137 K CB -0.047 32.440 32.500 -0.022 0.000 0.715 137 K HN 0.183 nan 8.250 nan 0.000 0.439 138 E N 0.358 120.556 120.200 -0.004 0.000 2.085 138 E HA -0.156 4.194 4.350 0.000 0.000 0.194 138 E C 2.095 178.695 176.600 -0.001 0.000 0.994 138 E CA 1.315 57.715 56.400 -0.000 0.000 0.801 138 E CB 0.007 29.709 29.700 0.003 0.000 0.743 138 E HN 0.131 nan 8.360 nan 0.000 0.453 139 S N 0.447 116.146 115.700 -0.002 0.000 2.368 139 S HA -0.131 4.339 4.470 0.000 0.000 0.224 139 S C 2.087 176.686 174.600 -0.003 0.000 1.029 139 S CA 0.877 59.076 58.200 -0.002 0.000 0.988 139 S CB -0.154 63.045 63.200 -0.002 0.000 0.838 139 S HN 0.390 nan 8.310 nan 0.000 0.462 140 A N 1.391 124.208 122.820 -0.005 0.000 1.902 140 A HA -0.044 4.276 4.320 0.000 0.000 0.217 140 A C 2.051 179.632 177.584 -0.006 0.000 1.181 140 A CA 1.175 53.208 52.037 -0.007 0.000 0.623 140 A CB -0.671 18.322 19.000 -0.012 0.000 0.818 140 A HN 0.485 nan 8.150 nan 0.000 0.443 141 I N -0.870 119.697 120.570 -0.005 0.000 2.252 141 I HA -0.292 3.878 4.170 0.000 0.000 0.245 141 I C 2.804 178.921 176.117 0.001 0.000 1.102 141 I CA 1.741 63.040 61.300 -0.002 0.000 1.385 141 I CB -0.340 37.660 38.000 -0.000 0.000 1.064 141 I HN 0.511 nan 8.210 nan 0.000 0.414 142 Q N 0.273 120.074 119.800 0.001 0.000 2.061 142 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 142 Q C 2.353 178.354 176.000 0.002 0.000 0.984 142 Q CA 2.328 58.133 55.803 0.002 0.000 0.846 142 Q CB -0.077 28.662 28.738 0.002 0.000 0.902 142 Q HN 0.395 nan 8.270 nan 0.000 0.421 143 S N -0.615 115.085 115.700 0.000 0.000 2.356 143 S HA -0.144 4.326 4.470 0.000 0.000 0.223 143 S C 1.937 176.537 174.600 0.000 0.000 1.032 143 S CA 1.206 59.406 58.200 0.000 0.000 1.005 143 S CB -0.386 62.813 63.200 -0.001 0.000 0.867 143 S HN 0.545 nan 8.310 nan 0.000 0.449 144 A N 2.006 124.826 122.820 -0.000 0.000 1.933 144 A HA -0.115 4.205 4.320 0.000 0.000 0.218 144 A C 2.018 179.603 177.584 0.003 0.000 1.175 144 A CA 1.794 53.831 52.037 0.001 0.000 0.628 144 A CB -0.912 18.087 19.000 -0.001 0.000 0.814 144 A HN 0.613 nan 8.150 nan 0.000 0.444 145 N N -0.205 118.497 118.700 0.004 0.000 2.120 145 N HA -0.172 4.568 4.740 0.000 0.000 0.188 145 N C 1.738 177.251 175.510 0.005 0.000 1.024 145 N CA 1.563 54.617 53.050 0.005 0.000 0.852 145 N CB -0.439 38.051 38.487 0.006 0.000 1.003 145 N HN 0.758 nan 8.380 nan 0.000 0.424 146 E N 1.050 121.252 120.200 0.004 0.000 2.077 146 E HA -0.146 4.204 4.350 0.000 0.000 0.193 146 E C 1.510 178.112 176.600 0.003 0.000 0.989 146 E CA 1.071 57.473 56.400 0.004 0.000 0.800 146 E CB 0.133 29.835 29.700 0.003 0.000 0.746 146 E HN 0.293 nan 8.360 nan 0.000 0.452 147 K N 0.197 120.599 120.400 0.003 0.000 2.057 147 K HA -0.117 4.203 4.320 0.000 0.000 0.207 147 K C 2.305 178.908 176.600 0.004 0.000 1.049 147 K CA 1.106 57.395 56.287 0.003 0.000 0.931 147 K CB -0.112 32.389 32.500 0.002 0.000 0.714 147 K HN 0.191 nan 8.250 nan 0.000 0.440 148 L N 0.525 121.751 121.223 0.005 0.000 2.046 148 L HA -0.187 4.153 4.340 0.000 0.000 0.208 148 L C 2.574 179.448 176.870 0.007 0.000 1.077 148 L CA 1.132 55.976 54.840 0.007 0.000 0.747 148 L CB -0.601 41.462 42.059 0.008 0.000 0.896 148 L HN 0.212 nan 8.230 nan 0.000 0.432 149 A N -0.029 122.795 122.820 0.006 0.000 1.972 149 A HA -0.193 4.127 4.320 0.000 0.000 0.219 149 A C 2.117 179.704 177.584 0.005 0.000 1.169 149 A CA 1.576 53.617 52.037 0.006 0.000 0.635 149 A CB -0.253 18.750 19.000 0.005 0.000 0.810 149 A HN 0.374 nan 8.150 nan 0.000 0.446 150 K N -1.754 118.648 120.400 0.004 0.000 2.372 150 K HA 0.305 4.625 4.320 0.000 0.000 0.200 150 K C 0.852 177.454 176.600 0.004 0.000 1.022 150 K CA 0.408 56.697 56.287 0.004 0.000 1.125 150 K CB 0.276 32.777 32.500 0.003 0.000 0.855 150 K HN 0.589 nan 8.250 nan 0.000 0.524 151 G N 2.525 111.328 108.800 0.005 0.000 2.136 151 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 151 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 151 G C -0.318 174.584 174.900 0.004 0.000 0.989 151 G CA 0.295 45.398 45.100 0.005 0.000 0.682 151 G HN 0.396 nan 8.290 nan 0.000 0.522 152 D N 0.462 120.865 120.400 0.004 0.000 2.639 152 D HA 0.310 4.951 4.640 0.000 0.000 0.233 152 D C 1.487 177.789 176.300 0.004 0.000 1.161 152 D CA -0.120 53.882 54.000 0.003 0.000 1.003 152 D CB 0.078 40.879 40.800 0.002 0.000 1.034 152 D HN 0.461 nan 8.370 nan 0.000 0.514 153 Q N 2.553 122.356 119.800 0.005 0.000 2.030 153 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 153 Q C 1.695 177.697 176.000 0.004 0.000 0.986 153 Q CA 1.358 57.164 55.803 0.006 0.000 0.843 153 Q CB 0.169 28.912 28.738 0.008 0.000 0.904 153 Q HN 0.373 nan 8.270 nan 0.000 0.420 154 K N -0.683 119.719 120.400 0.003 0.000 2.032 154 K HA -0.152 4.168 4.320 0.000 0.000 0.209 154 K C 1.964 178.564 176.600 0.000 0.000 1.048 154 K CA 1.612 57.900 56.287 0.002 0.000 0.927 154 K CB -0.526 31.975 32.500 0.001 0.000 0.712 154 K HN 0.348 nan 8.250 nan 0.000 0.441 155 G N 0.153 108.954 108.800 0.000 0.000 2.422 155 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 155 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 155 G C 1.562 176.462 174.900 -0.001 0.000 1.146 155 G CA 0.865 45.964 45.100 -0.000 0.000 0.769 155 G HN 0.458 nan 8.290 nan 0.000 0.547 156 A N 1.168 123.988 122.820 0.001 0.000 1.865 156 A HA -0.010 4.310 4.320 0.000 0.000 0.217 156 A C 2.343 179.926 177.584 -0.001 0.000 1.191 156 A CA 1.550 53.587 52.037 0.000 0.000 0.623 156 A CB -0.341 18.661 19.000 0.003 0.000 0.826 156 A HN 0.263 nan 8.150 nan 0.000 0.444 157 I N 0.565 121.135 120.570 -0.000 0.000 2.226 157 I HA -0.195 3.976 4.170 0.000 0.000 0.245 157 I C 1.824 177.938 176.117 -0.005 0.000 1.100 157 I CA 1.573 62.872 61.300 -0.002 0.000 1.374 157 I CB -1.679 36.321 38.000 0.000 0.000 1.057 157 I HN 0.283 nan 8.210 nan 0.000 0.413 158 D N 0.674 121.071 120.400 -0.004 0.000 2.104 158 D HA -0.143 4.498 4.640 0.000 0.000 0.194 158 D C 2.205 178.501 176.300 -0.007 0.000 0.994 158 D CA 1.639 55.636 54.000 -0.006 0.000 0.830 158 D CB -0.338 40.459 40.800 -0.004 0.000 0.959 158 D HN 0.248 nan 8.370 nan 0.000 0.452 159 T N 1.128 115.678 114.554 -0.006 0.000 2.708 159 T HA -0.085 4.265 4.350 0.000 0.000 0.266 159 T C 2.220 176.913 174.700 -0.011 0.000 1.037 159 T CA 0.621 62.716 62.100 -0.007 0.000 1.146 159 T CB -0.291 68.574 68.868 -0.005 0.000 0.865 159 T HN 0.111 nan 8.240 nan 0.000 0.435 160 L N 0.388 121.604 121.223 -0.011 0.000 2.017 160 L HA -0.081 4.260 4.340 0.000 0.000 0.208 160 L C 2.861 179.718 176.870 -0.022 0.000 1.073 160 L CA 1.438 56.267 54.840 -0.017 0.000 0.745 160 L CB -0.516 41.534 42.059 -0.016 0.000 0.894 160 L HN 0.162 nan 8.230 nan 0.000 0.432 161 R N 0.644 121.134 120.500 -0.018 0.000 2.096 161 R HA -0.198 4.142 4.340 0.000 0.000 0.240 161 R C 2.292 178.581 176.300 -0.019 0.000 1.139 161 R CA 1.595 57.684 56.100 -0.019 0.000 0.952 161 R CB -0.304 29.988 30.300 -0.014 0.000 0.854 161 R HN 0.304 nan 8.270 nan 0.000 0.436 162 L N -0.045 121.169 121.223 -0.016 0.000 2.275 162 L HA -0.055 4.285 4.340 0.000 0.000 0.215 162 L C 2.234 179.094 176.870 -0.017 0.000 1.119 162 L CA 0.927 55.758 54.840 -0.014 0.000 0.790 162 L CB -0.247 41.806 42.059 -0.011 0.000 0.919 162 L HN 0.310 nan 8.230 nan 0.000 0.443 163 A N -0.553 122.255 122.820 -0.020 0.000 2.251 163 A HA 0.351 4.671 4.320 0.000 0.000 0.209 163 A C 1.627 179.190 177.584 -0.034 0.000 1.187 163 A CA 0.632 52.655 52.037 -0.024 0.000 0.823 163 A CB -0.264 18.722 19.000 -0.024 0.000 0.846 163 A HN 0.472 nan 8.150 nan 0.000 0.486 164 G N -0.802 107.976 108.800 -0.036 0.000 2.132 164 G HA2 -0.191 3.769 3.960 0.000 0.000 0.228 164 G HA3 -0.191 3.769 3.960 0.000 0.000 0.228 164 G C -0.076 174.783 174.900 -0.068 0.000 1.000 164 G CA 0.193 45.265 45.100 -0.047 0.000 0.693 164 G HN 0.469 nan 8.290 nan 0.000 0.515 165 I N 1.628 122.161 120.570 -0.062 0.000 2.359 165 I HA 0.532 4.702 4.170 0.000 0.000 0.284 165 I C 0.928 177.015 176.117 -0.049 0.000 1.018 165 I CA -0.487 60.768 61.300 -0.074 0.000 1.173 165 I CB 1.567 39.526 38.000 -0.067 0.000 1.326 165 I HN 0.150 nan 8.210 nan 0.000 0.462 166 G N 5.608 114.379 108.800 -0.049 0.000 2.348 166 G HA2 0.637 4.597 3.960 0.000 0.000 0.312 166 G HA3 0.637 4.597 3.960 0.000 0.000 0.312 166 G C -0.830 174.060 174.900 -0.018 0.000 1.126 166 G CA -0.303 44.780 45.100 -0.028 0.000 0.865 166 G HN 0.347 nan 8.290 nan 0.000 0.474 167 V N 3.545 123.454 119.914 -0.008 0.000 2.655 167 V HA 0.552 4.672 4.120 0.000 0.000 0.301 167 V C -0.028 176.069 176.094 0.005 0.000 1.082 167 V CA -0.636 61.666 62.300 0.002 0.000 0.899 167 V CB 0.889 32.715 31.823 0.005 0.000 1.014 167 V HN 0.937 nan 8.190 nan 0.000 0.429 168 I N 0.085 120.661 120.570 0.010 0.000 3.343 168 I HA 0.783 4.953 4.170 0.000 0.000 0.315 168 I C -0.754 175.373 176.117 0.017 0.000 1.153 168 I CA -0.960 60.345 61.300 0.009 0.000 0.952 168 I CB 2.645 40.646 38.000 0.001 0.000 1.287 168 I HN 0.571 nan 8.210 nan 0.000 0.472 169 E N 1.807 122.015 120.200 0.014 0.000 2.151 169 E HA 0.359 4.710 4.350 0.000 0.000 0.275 169 E C -1.223 175.380 176.600 0.005 0.000 0.936 169 E CA -0.796 55.617 56.400 0.023 0.000 0.777 169 E CB 1.142 30.858 29.700 0.026 0.000 1.108 169 E HN 0.506 nan 8.360 nan 0.000 0.401 170 N N 3.320 122.032 118.700 0.019 0.000 2.518 170 N HA 0.162 4.902 4.740 0.000 0.000 0.283 170 N C -0.763 174.705 175.510 -0.070 0.000 1.119 170 N CA -0.025 52.996 53.050 -0.049 0.000 0.983 170 N CB 1.382 39.873 38.487 0.006 0.000 1.139 170 N HN 0.488 nan 8.380 nan 0.000 0.465 171 Q N 1.234 120.887 119.800 -0.245 0.000 2.375 171 Q HA 0.417 4.757 4.340 0.000 0.000 0.271 171 Q C -1.326 174.395 176.000 -0.466 0.000 1.074 171 Q CA -0.656 55.048 55.803 -0.164 0.000 0.808 171 Q CB 2.071 30.772 28.738 -0.062 0.000 1.327 171 Q HN 0.500 nan 8.270 nan 0.000 0.441 172 Y N 1.579 121.903 120.300 0.039 0.000 2.328 172 Y HA 0.449 4.999 4.550 0.000 0.000 0.333 172 Y C -0.316 175.622 175.900 0.064 0.000 0.958 172 Y CA -0.497 57.629 58.100 0.042 0.000 1.167 172 Y CB 0.965 39.442 38.460 0.028 0.000 1.151 172 Y HN 0.360 nan 8.280 nan 0.000 0.470 176 L N 2.838 123.783 121.223 -0.463 0.000 2.005 176 L HA -0.088 4.252 4.340 0.000 0.000 0.207 176 L C 1.929 178.597 176.870 -0.336 0.000 1.072 176 L CA 2.645 57.210 54.840 -0.459 0.000 0.744 176 L CB -0.732 41.026 42.059 -0.502 0.000 0.895 176 L HN 0.606 nan 8.230 nan 0.000 0.433 177 N N -1.041 117.505 118.700 -0.256 0.000 2.084 177 N HA -0.261 4.479 4.740 0.000 0.000 0.190 177 N C 1.972 177.389 175.510 -0.154 0.000 1.030 177 N CA 1.546 54.492 53.050 -0.172 0.000 0.849 177 N CB -0.196 38.216 38.487 -0.124 0.000 1.012 177 N HN 0.422 nan 8.380 nan 0.000 0.423 178 Q N -0.549 119.146 119.800 -0.175 0.000 2.170 178 Q HA -0.025 4.315 4.340 0.000 0.000 0.203 178 Q C 1.652 177.573 176.000 -0.131 0.000 0.976 178 Q CA 1.806 57.527 55.803 -0.137 0.000 0.858 178 Q CB -0.468 28.188 28.738 -0.138 0.000 0.907 178 Q HN 0.400 nan 8.270 nan 0.000 0.433 179 T N -0.313 114.138 114.554 -0.171 0.000 2.857 179 T HA -0.034 4.316 4.350 0.000 0.000 0.266 179 T C 1.591 176.220 174.700 -0.118 0.000 1.048 179 T CA 0.999 63.012 62.100 -0.144 0.000 1.139 179 T CB -0.106 68.655 68.868 -0.179 0.000 0.874 179 T HN 0.281 nan 8.240 nan 0.000 0.455 180 R N 1.165 121.584 120.500 -0.136 0.000 2.096 180 R HA -0.110 4.230 4.340 0.000 0.000 0.240 180 R C 2.559 178.820 176.300 -0.065 0.000 1.139 180 R CA 1.598 57.641 56.100 -0.094 0.000 0.952 180 R CB -0.192 30.049 30.300 -0.100 0.000 0.854 180 R HN 0.333 nan 8.270 nan 0.000 0.436 181 K N 0.043 120.401 120.400 -0.069 0.000 2.009 181 K HA -0.152 4.168 4.320 0.000 0.000 0.210 181 K C 2.178 178.753 176.600 -0.042 0.000 1.049 181 K CA 1.608 57.865 56.287 -0.050 0.000 0.929 181 K CB -0.237 32.233 32.500 -0.051 0.000 0.714 181 K HN 0.194 nan 8.250 nan 0.000 0.440 182 A N 0.696 123.486 122.820 -0.049 0.000 1.908 182 A HA -0.157 4.164 4.320 0.000 0.000 0.218 182 A C 2.350 179.915 177.584 -0.032 0.000 1.181 182 A CA 1.721 53.735 52.037 -0.039 0.000 0.627 182 A CB -0.754 18.220 19.000 -0.044 0.000 0.818 182 A HN 0.106 nan 8.150 nan 0.000 0.445 183 V N -0.235 119.658 119.914 -0.035 0.000 2.343 183 V HA -0.231 3.889 4.120 0.000 0.000 0.247 183 V C 3.062 179.146 176.094 -0.016 0.000 1.051 183 V CA 1.895 64.181 62.300 -0.024 0.000 1.036 183 V CB -1.255 30.553 31.823 -0.024 0.000 0.654 183 V HN 0.630 nan 8.190 nan 0.000 0.451 184 A N -0.761 122.047 122.820 -0.019 0.000 1.908 184 A HA -0.334 3.986 4.320 0.000 0.000 0.218 184 A C 2.263 179.840 177.584 -0.012 0.000 1.181 184 A CA 2.275 54.304 52.037 -0.013 0.000 0.627 184 A CB -0.598 18.393 19.000 -0.015 0.000 0.818 184 A HN 0.603 nan 8.150 nan 0.000 0.445 185 Q N 0.246 120.036 119.800 -0.016 0.000 2.084 185 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 185 Q C 2.306 178.299 176.000 -0.013 0.000 0.978 185 Q CA 2.381 58.175 55.803 -0.015 0.000 0.844 185 Q CB -0.230 28.498 28.738 -0.018 0.000 0.898 185 Q HN 0.807 nan 8.270 nan 0.000 0.426 186 S N -0.155 115.538 115.700 -0.012 0.000 2.370 186 S HA -0.251 4.219 4.470 0.000 0.000 0.226 186 S C 1.848 176.449 174.600 0.003 0.000 1.033 186 S CA 1.423 59.618 58.200 -0.007 0.000 1.011 186 S CB -0.439 62.756 63.200 -0.007 0.000 0.852 186 S HN 0.481 nan 8.310 nan 0.000 0.457 187 Q N 0.616 120.418 119.800 0.003 0.000 2.061 187 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 187 Q C 2.401 178.405 176.000 0.006 0.000 0.984 187 Q CA 1.649 57.457 55.803 0.009 0.000 0.846 187 Q CB -0.223 28.519 28.738 0.007 0.000 0.902 187 Q HN 0.568 nan 8.270 nan 0.000 0.421 188 E N 0.657 120.855 120.200 -0.003 0.000 2.077 188 E HA -0.135 4.215 4.350 0.000 0.000 0.193 188 E C 2.107 178.696 176.600 -0.018 0.000 0.989 188 E CA 0.848 57.243 56.400 -0.009 0.000 0.800 188 E CB -0.211 29.482 29.700 -0.011 0.000 0.746 188 E HN 0.370 nan 8.360 nan 0.000 0.452 189 L N 0.335 121.546 121.223 -0.020 0.000 2.046 189 L HA -0.164 4.176 4.340 0.000 0.000 0.208 189 L C 2.574 179.411 176.870 -0.055 0.000 1.077 189 L CA 0.809 55.626 54.840 -0.039 0.000 0.747 189 L CB -0.446 41.595 42.059 -0.030 0.000 0.896 189 L HN 0.100 nan 8.230 nan 0.000 0.432 190 L N -0.432 120.791 121.223 -0.001 0.000 2.046 190 L HA -0.233 4.107 4.340 0.000 0.000 0.208 190 L C 2.607 179.490 176.870 0.020 0.000 1.077 190 L CA 1.390 56.265 54.840 0.059 0.000 0.747 190 L CB -0.519 41.611 42.059 0.118 0.000 0.896 190 L HN 0.212 nan 8.230 nan 0.000 0.432 191 K N 0.169 120.572 120.400 0.006 0.000 2.152 191 K HA -0.139 4.182 4.320 0.000 0.000 0.206 191 K C 1.936 178.512 176.600 -0.040 0.000 1.048 191 K CA 1.377 57.663 56.287 -0.002 0.000 0.933 191 K CB -0.216 32.283 32.500 -0.002 0.000 0.721 191 K HN 0.293 nan 8.250 nan 0.000 0.447 192 A N 0.242 123.017 122.820 -0.074 0.000 2.238 192 A HA 0.171 4.491 4.320 0.000 0.000 0.208 192 A C 1.379 178.849 177.584 -0.191 0.000 1.177 192 A CA 0.790 52.767 52.037 -0.101 0.000 0.804 192 A CB -0.386 18.565 19.000 -0.082 0.000 0.823 192 A HN 0.421 nan 8.150 nan 0.000 0.482 193 G N -0.334 108.274 108.800 -0.321 0.000 2.155 193 G HA2 -0.286 3.675 3.960 0.000 0.000 0.257 193 G HA3 -0.286 3.675 3.960 0.000 0.000 0.257 193 G C 0.286 174.645 174.900 -0.902 0.000 0.983 193 G CA 0.562 45.228 45.100 -0.723 0.000 0.676 193 G HN 0.551 nan 8.290 nan 0.000 0.528 194 K N 0.664 120.761 120.400 -0.505 0.000 2.502 194 K HA 0.340 4.660 4.320 0.000 0.000 0.244 194 K C 0.997 177.480 176.600 -0.194 0.000 1.249 194 K CA -0.543 55.577 56.287 -0.279 0.000 1.193 194 K CB -0.066 32.359 32.500 -0.125 0.000 1.674 194 K HN 0.385 nan 8.250 nan 0.000 0.302 195 Y N -0.446 119.848 120.300 -0.011 0.000 2.163 195 Y HA -0.283 4.267 4.550 -0.000 0.000 0.288 195 Y C 2.194 178.039 175.900 -0.091 0.000 1.136 195 Y CA 1.004 59.062 58.100 -0.069 0.000 1.147 195 Y CB -0.823 37.576 38.460 -0.101 0.000 0.987 195 Y HN 0.456 nan 8.280 nan 0.000 0.509 196 Y N 1.335 121.654 120.300 0.032 0.000 2.128 196 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 196 Y C 2.051 177.978 175.900 0.045 0.000 1.154 196 Y CA 2.008 60.126 58.100 0.029 0.000 1.149 196 Y CB -0.319 38.194 38.460 0.089 0.000 0.976 196 Y HN 0.150 nan 8.280 nan 0.000 0.505 197 E N 0.230 120.455 120.200 0.042 0.000 2.051 197 E HA -0.180 4.170 4.350 0.000 0.000 0.192 197 E C 2.407 178.963 176.600 -0.074 0.000 0.991 197 E CA 1.396 57.783 56.400 -0.023 0.000 0.799 197 E CB -0.634 29.086 29.700 0.033 0.000 0.748 197 E HN 0.539 nan 8.360 nan 0.000 0.449 198 A N 1.558 124.351 122.820 -0.045 0.000 1.892 198 A HA -0.349 3.971 4.320 0.000 0.000 0.218 198 A C 2.079 179.624 177.584 -0.065 0.000 1.188 198 A CA 2.209 54.226 52.037 -0.034 0.000 0.631 198 A CB -1.126 17.881 19.000 0.013 0.000 0.822 198 A HN 0.399 nan 8.150 nan 0.000 0.447 199 N N 0.138 118.769 118.700 -0.114 0.000 2.094 199 N HA -0.176 4.564 4.740 0.000 0.000 0.191 199 N C 1.488 176.931 175.510 -0.111 0.000 1.023 199 N CA 2.227 55.207 53.050 -0.117 0.000 0.857 199 N CB -0.527 37.857 38.487 -0.171 0.000 1.013 199 N HN 0.496 nan 8.380 nan 0.000 0.426 200 L N -0.432 120.670 121.223 -0.201 0.000 2.156 200 L HA -0.046 4.294 4.340 0.000 0.000 0.208 200 L C 2.274 179.104 176.870 -0.065 0.000 1.095 200 L CA 0.520 55.275 54.840 -0.142 0.000 0.770 200 L CB -0.381 41.571 42.059 -0.179 0.000 0.914 200 L HN 0.136 nan 8.230 nan 0.000 0.439 201 V N 0.296 120.175 119.914 -0.057 0.000 2.343 201 V HA -0.288 3.832 4.120 0.000 0.000 0.247 201 V C 2.417 178.495 176.094 -0.026 0.000 1.051 201 V CA 1.610 63.890 62.300 -0.033 0.000 1.036 201 V CB -0.362 31.444 31.823 -0.029 0.000 0.654 201 V HN 0.345 nan 8.190 nan 0.000 0.451 202 L N -0.273 120.934 121.223 -0.026 0.000 2.046 202 L HA -0.207 4.133 4.340 0.000 0.000 0.208 202 L C 2.607 179.474 176.870 -0.005 0.000 1.077 202 L CA 1.894 56.726 54.840 -0.013 0.000 0.747 202 L CB -0.659 41.397 42.059 -0.005 0.000 0.896 202 L HN 0.300 nan 8.230 nan 0.000 0.432 203 K N 0.337 120.735 120.400 -0.003 0.000 2.044 203 K HA -0.194 4.126 4.320 0.000 0.000 0.210 203 K C 2.054 178.656 176.600 0.004 0.000 1.049 203 K CA 1.621 57.913 56.287 0.007 0.000 0.927 203 K CB -0.394 32.108 32.500 0.005 0.000 0.713 203 K HN 0.360 nan 8.250 nan 0.000 0.443 204 G N 0.411 109.208 108.800 -0.004 0.000 2.476 204 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 204 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 204 G C 1.568 176.466 174.900 -0.003 0.000 1.164 204 G CA 1.135 46.233 45.100 -0.002 0.000 0.768 204 G HN 0.472 nan 8.290 nan 0.000 0.560 205 A N 0.831 123.644 122.820 -0.012 0.000 1.902 205 A HA -0.025 4.296 4.320 0.000 0.000 0.217 205 A C 2.180 179.758 177.584 -0.010 0.000 1.181 205 A CA 1.936 53.960 52.037 -0.022 0.000 0.623 205 A CB -0.387 18.594 19.000 -0.031 0.000 0.818 205 A HN 0.488 nan 8.150 nan 0.000 0.443 206 E N -0.210 119.990 120.200 0.000 0.000 2.077 206 E HA -0.200 4.150 4.350 0.000 0.000 0.193 206 E C 1.816 178.433 176.600 0.030 0.000 0.989 206 E CA 1.331 57.738 56.400 0.013 0.000 0.800 206 E CB -0.206 29.503 29.700 0.015 0.000 0.746 206 E HN 0.738 nan 8.360 nan 0.000 0.452 207 E N 0.010 120.226 120.200 0.027 0.000 2.338 207 E HA -0.075 4.275 4.350 0.000 0.000 0.197 207 E C 1.879 178.506 176.600 0.046 0.000 1.007 207 E CA 0.548 56.969 56.400 0.036 0.000 0.849 207 E CB 0.030 29.747 29.700 0.028 0.000 0.774 207 E HN 0.275 nan 8.360 nan 0.000 0.506 208 G N 0.658 109.481 108.800 0.040 0.000 2.813 208 G HA2 -0.024 3.936 3.960 0.000 0.000 0.209 208 G HA3 -0.024 3.936 3.960 0.000 0.000 0.209 208 G C 0.608 175.567 174.900 0.099 0.000 1.150 208 G CA -0.266 44.869 45.100 0.057 0.000 0.785 208 G HN 0.024 nan 8.290 nan 0.000 0.535 209 I N 2.137 122.760 120.570 0.089 0.000 2.452 209 I HA 0.144 4.314 4.170 0.000 0.000 0.287 209 I C 0.131 176.330 176.117 0.137 0.000 1.079 209 I CA -0.784 60.593 61.300 0.128 0.000 1.387 209 I CB 0.755 38.833 38.000 0.131 0.000 1.404 209 I HN -0.276 nan 8.210 nan 0.000 0.522 210 V N 7.801 127.805 119.914 0.149 0.000 2.439 210 V HA 0.304 4.425 4.120 0.000 0.000 0.282 210 V C 0.332 176.409 176.094 -0.027 0.000 1.039 210 V CA -0.718 61.614 62.300 0.054 0.000 0.913 210 V CB 1.980 33.800 31.823 -0.005 0.000 0.983 210 V HN 0.412 nan 8.190 nan 0.000 0.460 211 V N 4.285 124.146 119.914 -0.089 0.000 2.439 211 V HA 0.503 4.623 4.120 0.000 0.000 0.282 211 V C -0.176 175.797 176.094 -0.202 0.000 1.039 211 V CA -0.144 62.011 62.300 -0.241 0.000 0.913 211 V CB 1.534 33.236 31.823 -0.202 0.000 0.983 211 V HN 0.923 nan 8.190 nan 0.000 0.460 212 D N 1.681 121.932 120.400 -0.249 0.000 2.559 212 D HA 0.617 5.257 4.640 0.000 0.000 0.250 212 D C -1.057 175.151 176.300 -0.154 0.000 1.135 212 D CA -0.273 53.631 54.000 -0.161 0.000 0.955 212 D CB 2.781 43.507 40.800 -0.124 0.000 1.442 212 D HN 0.495 nan 8.370 nan 0.000 0.471 213 S N 0.163 115.805 115.700 -0.097 0.000 2.548 213 S HA 0.606 5.077 4.470 0.000 0.000 0.286 213 S C -0.724 173.850 174.600 -0.044 0.000 1.098 213 S CA -0.712 57.447 58.200 -0.069 0.000 0.930 213 S CB 2.548 65.716 63.200 -0.053 0.000 1.070 213 S HN 0.459 nan 8.310 nan 0.000 0.480 217 V N 0.000 119.919 119.914 0.008 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.304 62.300 0.007 0.000 1.235 217 V CB 0.000 31.825 31.823 0.004 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556