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 3lxx_1_A DATA FIRST_RESID 29 DATA SEQUENCE SQLRIVLVGK TGAGKSATGN SILGRKVFHS XXXXXXXTKK cEKRSSSWKE DATA SEQUENCE TELVVVDTPG IFXXXXXNAE TSKEIIRcIL LTSPGPHALL LVVPLGRYTE DATA SEQUENCE EEHKATEKIL KXFGERARSF XILIFTRKDD LXXXXXXXXX XXXPEDIQDL DATA SEQUENCE XDIFGDRYCA LNNKATGAEQ EAQRAQLLGL IQRVVRENKE GCY 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.617 174.600 0.027 0.000 1.055 29 S CA 0.000 58.207 58.200 0.011 0.000 1.107 29 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 30 Q N 0.714 120.541 119.800 0.044 0.000 2.257 30 Q HA 0.689 5.029 4.340 -0.000 0.000 0.255 30 Q C -1.715 174.338 176.000 0.088 0.000 0.920 30 Q CA -0.755 55.095 55.803 0.079 0.000 0.927 30 Q CB 1.167 29.965 28.738 0.099 0.000 1.229 30 Q HN 0.719 nan 8.270 nan 0.000 0.433 31 L N 4.915 126.196 121.223 0.097 0.000 2.316 31 L HA 0.460 4.800 4.340 -0.000 0.000 0.280 31 L C -1.182 175.817 176.870 0.214 0.000 1.006 31 L CA -0.068 54.837 54.840 0.107 0.000 0.836 31 L CB 1.237 43.324 42.059 0.045 0.000 1.221 31 L HN 0.605 nan 8.230 nan 0.000 0.418 32 R N 5.993 126.733 120.500 0.401 0.000 2.255 32 R HA 0.656 4.996 4.340 -0.000 0.000 0.326 32 R C -1.073 175.295 176.300 0.113 0.000 0.986 32 R CA -0.477 55.725 56.100 0.170 0.000 0.847 32 R CB 1.382 31.701 30.300 0.033 0.000 1.111 32 R HN 0.587 nan 8.270 nan 0.000 0.452 33 I N 3.048 123.660 120.570 0.069 0.000 2.498 33 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 33 I C -0.599 175.529 176.117 0.018 0.000 1.032 33 I CA -1.049 60.276 61.300 0.042 0.000 1.073 33 I CB 2.288 40.304 38.000 0.027 0.000 1.251 33 I HN 0.210 nan 8.210 nan 0.000 0.426 34 V N 6.865 126.782 119.914 0.005 0.000 2.555 34 V HA 0.491 4.611 4.120 -0.000 0.000 0.302 34 V C -0.240 175.836 176.094 -0.030 0.000 1.038 34 V CA -0.670 61.628 62.300 -0.004 0.000 0.887 34 V CB 2.033 33.868 31.823 0.021 0.000 0.991 34 V HN 0.448 nan 8.190 nan 0.000 0.434 35 L N 5.342 126.535 121.223 -0.049 0.000 2.287 35 L HA 0.766 5.106 4.340 -0.000 0.000 0.287 35 L C -0.333 176.531 176.870 -0.010 0.000 1.022 35 L CA -0.659 54.139 54.840 -0.069 0.000 0.814 35 L CB 1.724 43.702 42.059 -0.135 0.000 1.217 35 L HN 0.630 nan 8.230 nan 0.000 0.420 36 V N 0.041 119.960 119.914 0.008 0.000 2.914 36 V HA 1.119 5.239 4.120 -0.000 0.000 0.314 36 V C -0.071 176.057 176.094 0.058 0.000 1.084 36 V CA -0.279 62.092 62.300 0.118 0.000 0.963 36 V CB 1.669 33.622 31.823 0.217 0.000 1.025 36 V HN 0.885 nan 8.190 nan 0.000 0.432 37 G N 0.736 109.623 108.800 0.146 0.000 2.339 37 G HA2 0.420 4.380 3.960 -0.000 0.000 0.302 37 G HA3 0.420 4.380 3.960 -0.000 0.000 0.302 37 G C -1.253 173.731 174.900 0.141 0.000 1.425 37 G CA -0.336 44.817 45.100 0.089 0.000 0.899 37 G HN 0.930 nan 8.290 nan 0.000 0.619 38 K N -0.109 120.362 120.400 0.117 0.000 2.295 38 K HA 0.585 4.905 4.320 -0.000 0.000 0.270 38 K C 0.950 177.596 176.600 0.077 0.000 1.011 38 K CA 0.378 56.732 56.287 0.112 0.000 0.953 38 K CB 0.574 33.139 32.500 0.107 0.000 0.956 38 K HN 0.912 nan 8.250 nan 0.000 0.477 39 T N 2.611 117.203 114.554 0.063 0.000 2.849 39 T HA 0.275 4.625 4.350 -0.000 0.000 0.289 39 T C 1.279 176.005 174.700 0.044 0.000 1.010 39 T CA 1.535 63.661 62.100 0.043 0.000 1.161 39 T CB 0.049 68.938 68.868 0.034 0.000 0.989 39 T HN 1.132 nan 8.240 nan 0.000 0.523 40 G N 2.089 110.911 108.800 0.038 0.000 2.176 40 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.232 40 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.232 40 G C 1.030 175.956 174.900 0.043 0.000 0.986 40 G CA 0.186 45.310 45.100 0.040 0.000 0.643 40 G HN 1.017 nan 8.290 nan 0.000 0.522 41 A N -0.074 122.770 122.820 0.040 0.000 2.014 41 A HA 0.518 4.838 4.320 -0.000 0.000 0.218 41 A C 2.576 180.169 177.584 0.015 0.000 1.163 41 A CA 2.360 54.417 52.037 0.034 0.000 0.652 41 A CB -0.399 18.614 19.000 0.022 0.000 0.808 41 A HN 2.485 nan 8.150 nan 0.000 0.449 42 G N -1.083 107.721 108.800 0.007 0.000 2.151 42 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.156 42 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.156 42 G C 0.684 175.566 174.900 -0.029 0.000 1.017 42 G CA 0.549 45.647 45.100 -0.002 0.000 0.686 42 G HN 0.436 nan 8.290 nan 0.000 0.503 43 K N 0.430 120.803 120.400 -0.045 0.000 2.001 43 K HA -0.089 4.230 4.320 -0.000 0.000 0.214 43 K C 2.667 179.184 176.600 -0.138 0.000 1.050 43 K CA 1.926 58.157 56.287 -0.094 0.000 0.934 43 K CB -0.280 32.163 32.500 -0.096 0.000 0.718 43 K HN 0.322 nan 8.250 nan 0.000 0.443 44 S N 0.748 116.379 115.700 -0.115 0.000 2.368 44 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 44 S C 2.140 176.755 174.600 0.025 0.000 1.030 44 S CA 1.208 59.342 58.200 -0.110 0.000 0.999 44 S CB -0.302 62.901 63.200 0.004 0.000 0.844 44 S HN 0.450 nan 8.310 nan 0.000 0.459 45 A N 1.385 124.220 122.820 0.025 0.000 1.908 45 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 45 A C 2.332 179.934 177.584 0.028 0.000 1.181 45 A CA 2.154 54.214 52.037 0.038 0.000 0.627 45 A CB -1.404 17.610 19.000 0.024 0.000 0.818 45 A HN 0.477 nan 8.150 nan 0.000 0.445 46 T N -0.334 114.216 114.554 -0.007 0.000 2.788 46 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 46 T C 1.925 176.624 174.700 -0.003 0.000 1.044 46 T CA 1.414 63.501 62.100 -0.022 0.000 1.139 46 T CB -0.558 68.277 68.868 -0.055 0.000 0.867 46 T HN 0.605 nan 8.240 nan 0.000 0.454 47 G N 1.808 110.608 108.800 0.000 0.000 2.422 47 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 47 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 47 G C 1.666 176.747 174.900 0.303 0.000 1.146 47 G CA 0.529 45.701 45.100 0.120 0.000 0.769 47 G HN 0.385 nan 8.290 nan 0.000 0.547 48 N N 0.968 119.826 118.700 0.263 0.000 2.142 48 N HA -0.063 4.676 4.740 -0.000 0.000 0.186 48 N C 2.538 178.077 175.510 0.049 0.000 1.023 48 N CA 1.269 54.400 53.050 0.135 0.000 0.852 48 N CB -0.374 38.169 38.487 0.093 0.000 0.998 48 N HN 0.212 nan 8.380 nan 0.000 0.424 49 S N 0.993 116.713 115.700 0.032 0.000 2.368 49 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 49 S C 2.102 176.680 174.600 -0.037 0.000 1.029 49 S CA 0.548 58.744 58.200 -0.007 0.000 0.988 49 S CB -0.146 63.046 63.200 -0.014 0.000 0.838 49 S HN 0.256 nan 8.310 nan 0.000 0.462 50 I N 1.332 121.883 120.570 -0.031 0.000 2.179 50 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 50 I C 1.895 177.966 176.117 -0.077 0.000 1.088 50 I CA 1.246 62.499 61.300 -0.078 0.000 1.357 50 I CB -0.268 37.705 38.000 -0.045 0.000 1.051 50 I HN 0.225 nan 8.210 nan 0.000 0.409 51 L N 0.182 121.401 121.223 -0.008 0.000 2.395 51 L HA 0.080 4.420 4.340 -0.000 0.000 0.218 51 L C 1.535 178.392 176.870 -0.021 0.000 1.130 51 L CA 0.660 55.493 54.840 -0.012 0.000 0.826 51 L CB -0.599 41.453 42.059 -0.012 0.000 0.941 51 L HN 0.545 nan 8.230 nan 0.000 0.451 52 G N 1.604 110.390 108.800 -0.024 0.000 2.176 52 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 52 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 52 G C 0.210 175.101 174.900 -0.015 0.000 1.024 52 G CA 0.554 45.645 45.100 -0.015 0.000 0.755 52 G HN 0.560 nan 8.290 nan 0.000 0.507 53 R N -2.718 117.763 120.500 -0.032 0.000 2.663 53 R HA 0.619 4.959 4.340 -0.000 0.000 0.267 53 R C -1.238 175.020 176.300 -0.069 0.000 1.038 53 R CA -0.981 55.090 56.100 -0.047 0.000 0.886 53 R CB 0.773 31.037 30.300 -0.060 0.000 1.249 53 R HN 0.062 nan 8.270 nan 0.000 0.463 54 K N 1.686 122.047 120.400 -0.065 0.000 2.219 54 K HA 0.195 4.515 4.320 -0.000 0.000 0.280 54 K C 0.109 176.620 176.600 -0.149 0.000 1.104 54 K CA 0.107 56.349 56.287 -0.075 0.000 0.925 54 K CB 0.737 33.215 32.500 -0.037 0.000 1.261 54 K HN 0.493 nan 8.250 nan 0.000 0.445 55 V N 2.420 122.177 119.914 -0.262 0.000 3.371 55 V HA 0.405 4.525 4.120 -0.000 0.000 0.246 55 V C -0.225 175.506 176.094 -0.605 0.000 1.303 55 V CA 0.339 62.385 62.300 -0.423 0.000 1.156 55 V CB 0.181 31.706 31.823 -0.497 0.000 0.929 55 V HN 0.644 nan 8.190 nan 0.000 0.459 56 F N 1.230 121.018 119.950 -0.270 0.000 2.380 56 F HA 0.488 5.015 4.527 0.000 0.000 0.325 56 F C 0.375 175.939 175.800 -0.394 0.000 1.136 56 F CA -0.342 57.465 58.000 -0.322 0.000 1.171 56 F CB 0.184 39.111 39.000 -0.121 0.000 1.230 56 F HN 0.151 nan 8.300 nan 0.000 0.554 57 H N -0.241 118.958 119.070 0.214 0.000 2.741 57 H HA 0.384 4.940 4.556 -0.000 0.000 0.282 57 H C -0.000 175.382 175.328 0.091 0.000 1.122 57 H CA -0.370 55.745 56.048 0.112 0.000 1.293 57 H CB 1.053 30.864 29.762 0.081 0.000 1.415 57 H HN 0.499 nan 8.280 nan 0.000 0.472 67 K N 0.154 120.570 120.400 0.026 0.000 2.305 67 K HA 0.661 4.981 4.320 -0.000 0.000 0.199 67 K C 0.922 177.526 176.600 0.006 0.000 1.047 67 K CA 1.315 57.607 56.287 0.009 0.000 0.976 67 K CB -0.145 32.355 32.500 0.002 0.000 0.765 67 K HN 0.971 nan 8.250 nan 0.000 0.474 68 K N -1.052 119.361 120.400 0.021 0.000 2.509 68 K HA 0.610 4.930 4.320 -0.000 0.000 0.266 68 K C -0.601 176.018 176.600 0.032 0.000 0.987 68 K CA -0.083 56.215 56.287 0.018 0.000 0.868 68 K CB 0.565 33.079 32.500 0.023 0.000 1.421 68 K HN 0.329 nan 8.250 nan 0.000 0.444 69 c N 1.904 120.517 118.600 0.021 0.000 2.642 69 c HA 0.612 5.182 4.570 -0.000 0.000 0.420 69 c C 0.961 175.094 174.090 0.072 0.000 1.349 69 c CA 0.864 57.212 56.329 0.031 0.000 1.821 69 c CB -0.534 41.990 42.510 0.022 0.000 2.637 69 c HN 0.954 nan 8.230 nan 0.000 0.605 70 E N 2.612 122.878 120.200 0.110 0.000 2.256 70 E HA 0.563 4.913 4.350 -0.000 0.000 0.268 70 E C -0.899 175.849 176.600 0.247 0.000 0.877 70 E CA -0.795 55.721 56.400 0.194 0.000 0.757 70 E CB 1.251 31.137 29.700 0.310 0.000 1.183 70 E HN 0.772 nan 8.360 nan 0.000 0.418 71 K N 2.240 122.751 120.400 0.185 0.000 2.235 71 K HA 0.620 4.940 4.320 -0.000 0.000 0.266 71 K C -0.792 175.890 176.600 0.137 0.000 0.980 71 K CA -0.685 55.704 56.287 0.171 0.000 0.849 71 K CB 0.746 33.304 32.500 0.097 0.000 1.098 71 K HN 0.415 nan 8.250 nan 0.000 0.445 72 R N 1.738 122.325 120.500 0.145 0.000 2.771 72 R HA 0.431 4.771 4.340 -0.000 0.000 0.274 72 R C -1.147 175.166 176.300 0.022 0.000 0.987 72 R CA -0.892 55.199 56.100 -0.014 0.000 0.908 72 R CB 2.139 32.255 30.300 -0.307 0.000 1.213 72 R HN 0.631 nan 8.270 nan 0.000 0.468 73 S N -0.147 115.546 115.700 -0.011 0.000 2.600 73 S HA 0.763 5.233 4.470 -0.000 0.000 0.300 73 S C -0.784 173.818 174.600 0.004 0.000 1.087 73 S CA -0.481 57.730 58.200 0.018 0.000 0.965 73 S CB 2.081 65.296 63.200 0.026 0.000 1.089 73 S HN 0.508 nan 8.310 nan 0.000 0.496 74 S N 0.980 116.700 115.700 0.034 0.000 2.618 74 S HA 0.782 5.252 4.470 -0.000 0.000 0.277 74 S C -0.590 174.061 174.600 0.085 0.000 1.138 74 S CA -0.710 57.517 58.200 0.045 0.000 0.844 74 S CB 1.668 64.895 63.200 0.046 0.000 1.127 74 S HN 0.892 nan 8.310 nan 0.000 0.474 75 S N 0.794 116.548 115.700 0.090 0.000 2.438 75 S HA 0.611 5.081 4.470 -0.000 0.000 0.293 75 S C -1.044 173.670 174.600 0.190 0.000 1.141 75 S CA -0.436 57.828 58.200 0.107 0.000 1.080 75 S CB 0.120 63.353 63.200 0.055 0.000 0.978 75 S HN 0.625 nan 8.310 nan 0.000 0.479 76 W N 5.002 126.299 121.300 -0.005 0.000 2.587 76 W HA 0.485 5.145 4.660 0.001 0.000 0.324 76 W C 0.245 176.759 176.519 -0.008 0.000 1.008 76 W CA -0.591 56.751 57.345 -0.006 0.000 1.265 76 W CB 0.439 29.897 29.460 -0.004 0.000 1.328 76 W HN 1.016 nan 8.180 nan 0.000 0.432 77 K N 1.619 121.721 120.400 -0.497 0.000 1.779 77 K HA -0.337 3.983 4.320 -0.000 0.000 0.128 77 K C 0.938 177.383 176.600 -0.259 0.000 1.288 77 K CA 2.198 58.187 56.287 -0.497 0.000 0.398 77 K CB -1.042 30.943 32.500 -0.860 0.000 0.609 77 K HN 0.482 nan 8.250 nan 0.000 0.874 78 E N 1.466 121.518 120.200 -0.246 0.000 2.370 78 E HA 0.198 4.548 4.350 -0.000 0.000 0.194 78 E C -0.363 176.200 176.600 -0.062 0.000 1.057 78 E CA 0.560 56.887 56.400 -0.123 0.000 1.011 78 E CB 0.542 30.177 29.700 -0.109 0.000 1.132 78 E HN 0.347 nan 8.360 nan 0.000 0.450 79 T N 0.446 114.985 114.554 -0.024 0.000 2.807 79 T HA 0.377 4.727 4.350 -0.000 0.000 0.279 79 T C -0.607 174.173 174.700 0.133 0.000 0.993 79 T CA -0.552 61.601 62.100 0.088 0.000 0.970 79 T CB 1.557 70.561 68.868 0.228 0.000 0.950 79 T HN 0.400 nan 8.240 nan 0.000 0.441 80 E N 3.891 124.150 120.200 0.099 0.000 2.105 80 E HA 0.279 4.629 4.350 -0.000 0.000 0.285 80 E C -0.732 175.936 176.600 0.113 0.000 1.055 80 E CA -0.431 56.028 56.400 0.098 0.000 0.843 80 E CB 0.417 30.157 29.700 0.067 0.000 1.067 80 E HN 0.513 nan 8.360 nan 0.000 0.398 81 L N 4.493 125.789 121.223 0.122 0.000 2.305 81 L HA 0.340 4.680 4.340 -0.000 0.000 0.281 81 L C -0.527 176.392 176.870 0.081 0.000 1.085 81 L CA -0.778 54.120 54.840 0.095 0.000 0.813 81 L CB 1.340 43.438 42.059 0.066 0.000 1.157 81 L HN 0.307 nan 8.230 nan 0.000 0.436 82 V N 4.672 124.638 119.914 0.086 0.000 2.409 82 V HA 0.377 4.497 4.120 -0.000 0.000 0.290 82 V C -0.187 175.965 176.094 0.096 0.000 1.017 82 V CA -0.543 61.809 62.300 0.087 0.000 0.841 82 V CB 2.105 33.977 31.823 0.082 0.000 1.003 82 V HN 0.435 nan 8.190 nan 0.000 0.426 83 V N 5.709 125.702 119.914 0.133 0.000 2.448 83 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 83 V C -0.249 175.954 176.094 0.182 0.000 1.025 83 V CA -0.625 61.766 62.300 0.152 0.000 0.859 83 V CB 2.186 34.135 31.823 0.211 0.000 0.988 83 V HN 0.582 nan 8.190 nan 0.000 0.431 84 V N 3.829 123.783 119.914 0.068 0.000 2.328 84 V HA 0.365 4.485 4.120 -0.000 0.000 0.278 84 V C -0.304 175.730 176.094 -0.099 0.000 1.021 84 V CA -0.480 61.839 62.300 0.033 0.000 0.838 84 V CB 1.618 33.462 31.823 0.036 0.000 0.999 84 V HN 0.915 nan 8.190 nan 0.000 0.447 85 D N 3.796 124.050 120.400 -0.244 0.000 2.210 85 D HA 0.519 5.159 4.640 -0.000 0.000 0.249 85 D C 0.160 176.358 176.300 -0.169 0.000 1.078 85 D CA 0.015 53.767 54.000 -0.412 0.000 0.875 85 D CB 1.725 41.900 40.800 -1.040 0.000 1.175 85 D HN 0.672 nan 8.370 nan 0.000 0.440 86 T N 1.386 115.872 114.554 -0.114 0.000 2.888 86 T HA 0.710 5.060 4.350 -0.000 0.000 0.284 86 T C -2.468 172.208 174.700 -0.040 0.000 1.017 86 T CA -1.640 60.433 62.100 -0.044 0.000 1.022 86 T CB 1.996 70.868 68.868 0.006 0.000 1.013 86 T HN 0.194 nan 8.240 nan 0.000 0.465 87 P HA 0.305 nan 4.420 nan 0.000 0.323 87 P C 0.747 178.021 177.300 -0.043 0.000 1.309 87 P CA -0.323 62.760 63.100 -0.029 0.000 0.739 87 P CB 0.212 31.895 31.700 -0.028 0.000 1.454 88 G N -0.194 108.584 108.800 -0.038 0.000 3.392 88 G HA2 0.083 4.043 3.960 -0.000 0.000 0.247 88 G HA3 0.083 4.043 3.960 -0.000 0.000 0.247 88 G C 1.133 175.975 174.900 -0.097 0.000 1.161 88 G CA -0.207 44.873 45.100 -0.033 0.000 1.739 88 G HN 0.298 nan 8.290 nan 0.000 0.619 89 I N -0.464 119.972 120.570 -0.224 0.000 2.264 89 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 89 I C 0.945 176.748 176.117 -0.522 0.000 1.111 89 I CA 0.842 61.870 61.300 -0.453 0.000 1.382 89 I CB -0.121 37.420 38.000 -0.764 0.000 1.060 89 I HN 0.206 nan 8.210 nan 0.000 0.418 97 A N 0.536 123.345 122.820 -0.019 0.000 1.874 97 A HA 0.339 4.659 4.320 -0.000 0.000 0.214 97 A C 2.281 179.853 177.584 -0.020 0.000 1.189 97 A CA 2.819 54.846 52.037 -0.017 0.000 0.615 97 A CB -1.063 17.929 19.000 -0.013 0.000 0.830 97 A HN 1.247 nan 8.150 nan 0.000 0.443 98 E N -0.481 119.707 120.200 -0.021 0.000 2.110 98 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 98 E C 1.968 178.549 176.600 -0.032 0.000 0.988 98 E CA 2.003 58.389 56.400 -0.023 0.000 0.804 98 E CB -1.658 28.030 29.700 -0.021 0.000 0.745 98 E HN 0.633 nan 8.360 nan 0.000 0.458 99 T N 0.533 115.062 114.554 -0.042 0.000 2.777 99 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 99 T C 2.412 177.075 174.700 -0.061 0.000 1.040 99 T CA 1.349 63.411 62.100 -0.063 0.000 1.141 99 T CB -0.235 68.586 68.868 -0.079 0.000 0.868 99 T HN 0.425 nan 8.240 nan 0.000 0.444 100 S N 1.060 116.733 115.700 -0.045 0.000 2.356 100 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 100 S C 2.715 177.298 174.600 -0.027 0.000 1.032 100 S CA 1.666 59.845 58.200 -0.036 0.000 1.005 100 S CB -0.594 62.591 63.200 -0.025 0.000 0.867 100 S HN 0.742 nan 8.310 nan 0.000 0.449 101 K N 1.413 121.799 120.400 -0.023 0.000 2.044 101 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 101 K C 1.876 178.465 176.600 -0.017 0.000 1.049 101 K CA 2.070 58.347 56.287 -0.016 0.000 0.927 101 K CB -1.153 31.338 32.500 -0.014 0.000 0.713 101 K HN 0.450 nan 8.250 nan 0.000 0.443 102 E N 0.225 120.409 120.200 -0.026 0.000 2.106 102 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 102 E C 1.841 178.423 176.600 -0.031 0.000 0.984 102 E CA 1.094 57.477 56.400 -0.028 0.000 0.806 102 E CB -0.244 29.433 29.700 -0.038 0.000 0.750 102 E HN 0.616 nan 8.360 nan 0.000 0.458 103 I N 0.147 120.691 120.570 -0.043 0.000 2.179 103 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 103 I C 2.241 178.357 176.117 -0.001 0.000 1.088 103 I CA 1.064 62.344 61.300 -0.033 0.000 1.357 103 I CB -0.245 37.727 38.000 -0.046 0.000 1.051 103 I HN 0.162 nan 8.210 nan 0.000 0.409 104 I N 0.165 120.733 120.570 -0.003 0.000 2.208 104 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 104 I C 2.790 178.913 176.117 0.010 0.000 1.097 104 I CA 1.323 62.627 61.300 0.006 0.000 1.363 104 I CB -0.440 37.561 38.000 0.002 0.000 1.051 104 I HN 0.211 nan 8.210 nan 0.000 0.413 105 R N 0.410 120.913 120.500 0.005 0.000 2.092 105 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 105 R C 2.452 178.762 176.300 0.015 0.000 1.119 105 R CA 1.870 57.976 56.100 0.009 0.000 0.970 105 R CB -0.336 29.967 30.300 0.005 0.000 0.864 105 R HN 0.404 nan 8.270 nan 0.000 0.440 106 c N 0.398 119.007 118.600 0.015 0.000 2.429 106 c HA -0.065 4.505 4.570 -0.000 0.000 0.277 106 c C 2.578 176.690 174.090 0.037 0.000 1.262 106 c CA 0.509 56.854 56.329 0.026 0.000 1.733 106 c CB -0.816 41.708 42.510 0.024 0.000 2.010 106 c HN 0.503 nan 8.230 nan 0.000 0.483 107 I N 0.613 121.208 120.570 0.041 0.000 2.226 107 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 107 I C 2.312 178.444 176.117 0.024 0.000 1.100 107 I CA 1.511 62.838 61.300 0.045 0.000 1.374 107 I CB -0.396 37.635 38.000 0.051 0.000 1.057 107 I HN 0.321 nan 8.210 nan 0.000 0.413 108 L N 0.135 121.369 121.223 0.019 0.000 2.265 108 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 108 L C 2.406 179.283 176.870 0.012 0.000 1.117 108 L CA 0.945 55.792 54.840 0.012 0.000 0.782 108 L CB -0.402 41.664 42.059 0.011 0.000 0.914 108 L HN 0.303 nan 8.230 nan 0.000 0.441 109 L N -0.502 120.732 121.223 0.018 0.000 2.141 109 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 109 L C 2.156 179.035 176.870 0.016 0.000 1.094 109 L CA 1.697 56.550 54.840 0.022 0.000 0.763 109 L CB -0.633 41.446 42.059 0.033 0.000 0.908 109 L HN 0.428 nan 8.230 nan 0.000 0.437 110 T N -4.705 109.852 114.554 0.005 0.000 3.176 110 T HA 0.188 4.538 4.350 -0.000 0.000 0.263 110 T C 0.660 175.335 174.700 -0.042 0.000 1.021 110 T CA -0.401 61.689 62.100 -0.016 0.000 0.905 110 T CB 0.013 68.864 68.868 -0.027 0.000 1.057 110 T HN -0.014 nan 8.240 nan 0.000 0.558 111 S N 4.166 119.851 115.700 -0.025 0.000 2.558 111 S HA 0.160 4.630 4.470 -0.000 0.000 0.287 111 S C -0.669 173.905 174.600 -0.042 0.000 1.321 111 S CA -0.784 57.397 58.200 -0.033 0.000 1.048 111 S CB 0.833 64.024 63.200 -0.015 0.000 0.844 111 S HN 0.441 nan 8.310 nan 0.000 0.512 112 P HA 0.135 nan 4.420 nan 0.000 0.229 112 P C 0.464 177.710 177.300 -0.091 0.000 1.160 112 P CA 0.590 63.654 63.100 -0.059 0.000 0.777 112 P CB 0.017 31.686 31.700 -0.052 0.000 0.814 113 G N -0.195 108.519 108.800 -0.143 0.000 2.355 113 G HA2 0.371 4.331 3.960 -0.000 0.000 0.296 113 G HA3 0.371 4.331 3.960 -0.000 0.000 0.296 113 G C -3.527 171.194 174.900 -0.297 0.000 1.507 113 G CA -0.861 44.124 45.100 -0.192 0.000 0.823 113 G HN -0.235 nan 8.290 nan 0.000 0.569 114 P HA 0.287 nan 4.420 nan 0.000 0.274 114 P C -0.124 176.915 177.300 -0.436 0.000 1.246 114 P CA -0.056 62.862 63.100 -0.303 0.000 0.795 114 P CB 1.298 32.911 31.700 -0.146 0.000 1.006 115 H N -0.315 118.708 119.070 -0.079 0.000 2.497 115 H HA 0.380 4.936 4.556 -0.000 0.000 0.282 115 H C 0.517 175.854 175.328 0.015 0.000 1.003 115 H CA 0.650 56.667 56.048 -0.052 0.000 1.307 115 H CB 0.327 30.085 29.762 -0.007 0.000 1.437 115 H HN 0.510 nan 8.280 nan 0.000 0.544 116 A N 0.857 123.762 122.820 0.142 0.000 2.488 116 A HA 0.501 4.821 4.320 -0.000 0.000 0.298 116 A C -1.889 175.775 177.584 0.133 0.000 1.044 116 A CA -0.620 51.521 52.037 0.172 0.000 0.693 116 A CB 1.299 20.364 19.000 0.108 0.000 1.272 116 A HN 0.126 nan 8.150 nan 0.000 0.402 117 L N 2.707 124.026 121.223 0.160 0.000 2.319 117 L HA 0.737 5.077 4.340 -0.000 0.000 0.281 117 L C -1.673 175.142 176.870 -0.092 0.000 1.005 117 L CA -0.576 54.270 54.840 0.010 0.000 0.828 117 L CB 1.188 43.215 42.059 -0.053 0.000 1.227 117 L HN 0.535 nan 8.230 nan 0.000 0.415 118 L N 5.896 127.053 121.223 -0.109 0.000 2.280 118 L HA 0.451 4.790 4.340 -0.000 0.000 0.287 118 L C -0.614 176.138 176.870 -0.197 0.000 1.023 118 L CA -0.277 54.467 54.840 -0.159 0.000 0.819 118 L CB 1.364 43.347 42.059 -0.126 0.000 1.212 118 L HN 0.536 nan 8.230 nan 0.000 0.420 119 L N 5.813 126.857 121.223 -0.299 0.000 2.260 119 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 119 L C -0.540 176.127 176.870 -0.339 0.000 1.057 119 L CA 0.031 54.685 54.840 -0.309 0.000 0.811 119 L CB 1.108 42.924 42.059 -0.405 0.000 1.184 119 L HN 0.297 nan 8.230 nan 0.000 0.429 120 V N 6.259 126.037 119.914 -0.227 0.000 2.398 120 V HA 0.557 4.677 4.120 -0.000 0.000 0.286 120 V C -0.235 175.744 176.094 -0.191 0.000 1.026 120 V CA -0.600 61.576 62.300 -0.207 0.000 0.868 120 V CB 1.602 33.352 31.823 -0.121 0.000 0.982 120 V HN 0.532 nan 8.190 nan 0.000 0.443 121 V N 7.308 127.070 119.914 -0.253 0.000 2.588 121 V HA 0.477 4.597 4.120 -0.000 0.000 0.304 121 V C -2.480 173.597 176.094 -0.030 0.000 1.042 121 V CA -1.796 60.369 62.300 -0.225 0.000 0.877 121 V CB 2.856 34.351 31.823 -0.547 0.000 0.996 121 V HN 0.738 nan 8.190 nan 0.000 0.425 122 P HA 0.334 nan 4.420 nan 0.000 0.291 122 P C -0.396 176.981 177.300 0.129 0.000 1.340 122 P CA -0.297 62.862 63.100 0.098 0.000 0.799 122 P CB 0.848 32.606 31.700 0.096 0.000 0.917 123 L N 2.916 124.210 121.223 0.119 0.000 2.514 123 L HA 0.131 4.471 4.340 -0.000 0.000 0.280 123 L C 1.924 178.823 176.870 0.048 0.000 1.223 123 L CA 1.363 56.228 54.840 0.043 0.000 0.864 123 L CB -0.631 41.396 42.059 -0.052 0.000 1.118 123 L HN 0.758 nan 8.230 nan 0.000 0.494 124 G N 2.394 111.222 108.800 0.047 0.000 2.458 124 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.237 124 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.237 124 G C 0.926 175.872 174.900 0.076 0.000 1.113 124 G CA 0.291 45.419 45.100 0.047 0.000 0.655 124 G HN 0.637 nan 8.290 nan 0.000 0.513 125 R N -0.395 120.168 120.500 0.105 0.000 2.702 125 R HA 0.343 4.683 4.340 -0.000 0.000 0.314 125 R C -0.441 175.964 176.300 0.176 0.000 1.152 125 R CA -0.302 55.862 56.100 0.108 0.000 1.097 125 R CB 0.265 30.618 30.300 0.089 0.000 1.343 125 R HN 0.344 nan 8.270 nan 0.000 0.575 126 Y N 0.818 121.139 120.300 0.036 0.000 2.587 126 Y HA 0.333 4.884 4.550 0.001 0.000 0.328 126 Y C 0.721 176.640 175.900 0.030 0.000 0.980 126 Y CA -0.249 57.876 58.100 0.043 0.000 1.272 126 Y CB 0.746 39.249 38.460 0.072 0.000 1.094 126 Y HN 0.220 nan 8.280 nan 0.000 0.503 127 T N 1.248 115.694 114.554 -0.181 0.000 3.361 127 T HA 0.452 4.802 4.350 -0.000 0.000 0.241 127 T C 1.103 175.695 174.700 -0.180 0.000 0.998 127 T CA 1.169 63.188 62.100 -0.135 0.000 1.215 127 T CB -0.246 68.592 68.868 -0.050 0.000 1.196 127 T HN 0.359 nan 8.240 nan 0.000 0.376 128 E N -0.060 120.050 120.200 -0.150 0.000 3.844 128 E HA 0.506 4.856 4.350 -0.000 0.000 0.201 128 E C 2.010 178.545 176.600 -0.109 0.000 1.278 128 E CA 1.298 57.626 56.400 -0.119 0.000 1.565 128 E CB -0.849 28.811 29.700 -0.066 0.000 1.543 128 E HN 0.588 nan 8.360 nan 0.000 0.584 129 E N 0.615 120.774 120.200 -0.068 0.000 2.347 129 E HA 0.117 4.467 4.350 -0.000 0.000 0.196 129 E C 2.031 178.611 176.600 -0.033 0.000 1.008 129 E CA 1.851 58.229 56.400 -0.037 0.000 0.852 129 E CB -0.986 28.709 29.700 -0.010 0.000 0.783 129 E HN 0.762 nan 8.360 nan 0.000 0.505 130 E N -0.858 119.296 120.200 -0.077 0.000 2.112 130 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 130 E C 2.178 178.726 176.600 -0.087 0.000 0.979 130 E CA 1.654 58.037 56.400 -0.030 0.000 0.814 130 E CB -1.322 28.395 29.700 0.028 0.000 0.762 130 E HN 1.052 nan 8.360 nan 0.000 0.460 131 H N -0.525 118.332 119.070 -0.354 0.000 2.470 131 H HA 0.335 4.891 4.556 -0.000 0.000 0.289 131 H C 2.521 177.815 175.328 -0.057 0.000 1.033 131 H CA 2.419 58.314 56.048 -0.255 0.000 1.331 131 H CB -0.721 28.820 29.762 -0.367 0.000 1.414 131 H HN 0.720 nan 8.280 nan 0.000 0.545 132 K N 1.024 121.391 120.400 -0.056 0.000 2.103 132 K HA 0.236 4.556 4.320 -0.000 0.000 0.207 132 K C 2.779 179.392 176.600 0.022 0.000 1.048 132 K CA 1.723 58.003 56.287 -0.012 0.000 0.930 132 K CB -1.231 31.262 32.500 -0.011 0.000 0.716 132 K HN 0.947 nan 8.250 nan 0.000 0.444 133 A N 0.702 123.549 122.820 0.045 0.000 1.897 133 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 133 A C 2.613 180.220 177.584 0.037 0.000 1.181 133 A CA 2.233 54.316 52.037 0.076 0.000 0.620 133 A CB -0.778 18.290 19.000 0.114 0.000 0.821 133 A HN 0.485 nan 8.150 nan 0.000 0.443 134 T N -0.125 114.471 114.554 0.069 0.000 2.777 134 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 134 T C 2.205 176.925 174.700 0.033 0.000 1.040 134 T CA 1.997 64.137 62.100 0.067 0.000 1.141 134 T CB -0.461 68.518 68.868 0.184 0.000 0.868 134 T HN 0.757 nan 8.240 nan 0.000 0.444 135 E N 1.440 121.660 120.200 0.033 0.000 2.150 135 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 135 E C 2.228 178.822 176.600 -0.010 0.000 0.985 135 E CA 1.851 58.261 56.400 0.016 0.000 0.814 135 E CB -1.105 28.602 29.700 0.013 0.000 0.752 135 E HN 0.733 nan 8.360 nan 0.000 0.466 136 K N 0.470 120.858 120.400 -0.021 0.000 2.076 136 K HA 0.232 4.552 4.320 -0.000 0.000 0.204 136 K C 2.297 178.817 176.600 -0.134 0.000 1.051 136 K CA 1.014 57.278 56.287 -0.039 0.000 0.949 136 K CB -0.612 31.898 32.500 0.016 0.000 0.726 136 K HN 0.478 nan 8.250 nan 0.000 0.443 137 I N 0.809 121.237 120.570 -0.237 0.000 2.127 137 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 137 I C 2.576 178.668 176.117 -0.042 0.000 1.075 137 I CA 1.443 62.531 61.300 -0.354 0.000 1.334 137 I CB -0.214 37.571 38.000 -0.358 0.000 1.040 137 I HN 0.221 nan 8.210 nan 0.000 0.405 138 L N 0.747 121.970 121.223 -0.000 0.000 2.056 138 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 138 L C 2.004 178.883 176.870 0.016 0.000 1.078 138 L CA 0.930 55.798 54.840 0.046 0.000 0.749 138 L CB -1.095 40.985 42.059 0.034 0.000 0.901 138 L HN 0.209 nan 8.230 nan 0.000 0.433 142 G N 1.250 110.115 108.800 0.107 0.000 2.782 142 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.228 142 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.228 142 G C 0.354 175.262 174.900 0.013 0.000 1.372 142 G CA 0.361 45.486 45.100 0.041 0.000 0.862 142 G HN 0.308 nan 8.290 nan 0.000 0.547 143 E N 0.086 120.283 120.200 -0.005 0.000 2.085 143 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 143 E C 3.091 179.674 176.600 -0.028 0.000 0.994 143 E CA 3.359 59.740 56.400 -0.031 0.000 0.801 143 E CB -0.400 29.287 29.700 -0.021 0.000 0.743 143 E HN 1.149 nan 8.360 nan 0.000 0.453 144 R N 0.488 120.999 120.500 0.019 0.000 2.091 144 R HA 0.048 4.388 4.340 -0.000 0.000 0.238 144 R C 2.448 178.779 176.300 0.051 0.000 1.136 144 R CA 1.929 58.066 56.100 0.062 0.000 0.959 144 R CB -1.673 28.697 30.300 0.116 0.000 0.856 144 R HN 0.354 nan 8.270 nan 0.000 0.437 145 A N 0.732 123.532 122.820 -0.033 0.000 2.119 145 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 145 A C 2.338 179.493 177.584 -0.716 0.000 1.153 145 A CA 1.084 52.839 52.037 -0.469 0.000 0.692 145 A CB -0.328 18.448 19.000 -0.373 0.000 0.799 145 A HN 0.610 nan 8.150 nan 0.000 0.458 146 R N 0.454 120.758 120.500 -0.326 0.000 2.127 146 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 146 R C 2.452 178.617 176.300 -0.225 0.000 1.134 146 R CA 1.659 57.585 56.100 -0.289 0.000 0.975 146 R CB -0.388 29.768 30.300 -0.241 0.000 0.865 146 R HN 0.722 nan 8.270 nan 0.000 0.447 147 S N 0.408 116.028 115.700 -0.134 0.000 2.447 147 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 147 S C 0.742 175.390 174.600 0.081 0.000 1.006 147 S CA 0.489 58.689 58.200 0.001 0.000 0.957 147 S CB -0.450 62.796 63.200 0.078 0.000 0.773 147 S HN 0.327 nan 8.310 nan 0.000 0.507 151 L N 6.940 127.779 121.223 -0.641 0.000 2.265 151 L HA 0.566 4.906 4.340 -0.000 0.000 0.288 151 L C -0.875 175.697 176.870 -0.496 0.000 1.058 151 L CA 0.036 54.373 54.840 -0.839 0.000 0.809 151 L CB 0.647 42.104 42.059 -1.004 0.000 1.179 151 L HN 0.282 nan 8.230 nan 0.000 0.429 152 I N 6.255 126.538 120.570 -0.480 0.000 2.354 152 I HA 0.240 4.410 4.170 -0.000 0.000 0.286 152 I C -0.457 175.448 176.117 -0.354 0.000 1.007 152 I CA -0.322 60.797 61.300 -0.302 0.000 1.167 152 I CB 0.685 38.569 38.000 -0.193 0.000 1.320 152 I HN 0.394 nan 8.210 nan 0.000 0.458 153 F N 4.514 124.416 119.950 -0.080 0.000 2.410 153 F HA 0.353 4.879 4.527 -0.001 0.000 0.348 153 F C 1.367 177.133 175.800 -0.057 0.000 1.106 153 F CA -0.238 57.712 58.000 -0.083 0.000 1.163 153 F CB 1.198 40.167 39.000 -0.052 0.000 1.129 153 F HN 0.478 nan 8.300 nan 0.000 0.516 154 T N -0.486 114.150 114.554 0.136 0.000 2.910 154 T HA 0.537 4.887 4.350 -0.000 0.000 0.279 154 T C 0.133 174.879 174.700 0.076 0.000 0.989 154 T CA -0.999 61.147 62.100 0.076 0.000 0.968 154 T CB 1.207 70.096 68.868 0.034 0.000 1.135 154 T HN 0.677 nan 8.240 nan 0.000 0.562 155 R N -0.382 120.145 120.500 0.045 0.000 3.423 155 R HA -0.172 4.168 4.340 -0.000 0.000 0.271 155 R C 1.105 177.417 176.300 0.019 0.000 1.093 155 R CA 0.800 56.919 56.100 0.031 0.000 0.730 155 R CB -1.877 28.444 30.300 0.035 0.000 1.190 155 R HN 0.855 nan 8.270 nan 0.000 0.437 156 K N 1.890 122.302 120.400 0.021 0.000 2.097 156 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 156 K C 1.526 178.125 176.600 -0.002 0.000 1.049 156 K CA 2.029 58.319 56.287 0.005 0.000 0.933 156 K CB 0.029 32.539 32.500 0.017 0.000 0.717 156 K HN 0.416 nan 8.250 nan 0.000 0.442 157 D N 0.480 120.882 120.400 0.004 0.000 2.263 157 D HA -0.192 4.448 4.640 -0.000 0.000 0.208 157 D C 0.891 177.191 176.300 0.001 0.000 0.971 157 D CA 0.859 54.861 54.000 0.003 0.000 0.867 157 D CB -0.391 40.413 40.800 0.006 0.000 0.929 157 D HN 0.194 nan 8.370 nan 0.000 0.492 158 D N 0.347 120.748 120.400 0.001 0.000 2.350 158 D HA 0.060 4.700 4.640 -0.000 0.000 0.216 158 D C 1.102 177.397 176.300 -0.009 0.000 0.968 158 D CA 0.230 54.230 54.000 -0.000 0.000 0.894 158 D CB 0.247 41.050 40.800 0.005 0.000 0.909 158 D HN 0.361 nan 8.370 nan 0.000 0.520 173 E N 0.339 120.562 120.200 0.038 0.000 2.072 173 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 173 E C 1.187 177.830 176.600 0.070 0.000 0.982 173 E CA 2.085 58.508 56.400 0.039 0.000 0.803 173 E CB -0.593 29.121 29.700 0.023 0.000 0.755 173 E HN 0.628 nan 8.360 nan 0.000 0.453 174 D N 0.195 120.653 120.400 0.096 0.000 2.144 174 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 174 D C 1.898 178.368 176.300 0.283 0.000 0.984 174 D CA 0.865 54.968 54.000 0.172 0.000 0.834 174 D CB -0.048 40.822 40.800 0.116 0.000 0.955 174 D HN 0.370 nan 8.370 nan 0.000 0.465 175 I N 0.930 121.644 120.570 0.240 0.000 2.353 175 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 175 I C 2.215 178.398 176.117 0.111 0.000 1.119 175 I CA 0.950 62.359 61.300 0.182 0.000 1.417 175 I CB -0.765 37.292 38.000 0.096 0.000 1.078 175 I HN 0.055 nan 8.210 nan 0.000 0.421 176 Q N 0.549 120.392 119.800 0.072 0.000 2.167 176 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 176 Q C 1.747 177.775 176.000 0.048 0.000 0.970 176 Q CA 1.178 57.004 55.803 0.039 0.000 0.855 176 Q CB -0.263 28.487 28.738 0.020 0.000 0.911 176 Q HN 0.493 nan 8.270 nan 0.000 0.438 177 D N 0.662 121.102 120.400 0.067 0.000 2.123 177 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 177 D C 1.142 177.488 176.300 0.077 0.000 0.992 177 D CA 0.501 54.537 54.000 0.061 0.000 0.833 177 D CB -0.177 40.666 40.800 0.071 0.000 0.954 177 D HN 0.135 nan 8.370 nan 0.000 0.455 181 I N -0.145 120.357 120.570 -0.113 0.000 2.429 181 I HA 0.023 4.193 4.170 -0.000 0.000 0.247 181 I C 0.726 176.574 176.117 -0.449 0.000 1.099 181 I CA 0.917 62.012 61.300 -0.341 0.000 1.422 181 I CB 0.054 37.745 38.000 -0.515 0.000 1.112 181 I HN -0.168 nan 8.210 nan 0.000 0.430 182 F N 0.948 120.878 119.950 -0.033 0.000 2.837 182 F HA 0.344 4.871 4.527 -0.000 0.000 0.298 182 F C 1.869 177.710 175.800 0.068 0.000 1.161 182 F CA -0.340 57.659 58.000 -0.003 0.000 1.353 182 F CB -0.269 38.712 39.000 -0.032 0.000 0.951 182 F HN -0.107 nan 8.300 nan 0.000 0.508 183 G N 0.165 109.060 108.800 0.158 0.000 2.469 183 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.220 183 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.220 183 G C 1.334 176.421 174.900 0.312 0.000 1.136 183 G CA 1.372 46.571 45.100 0.165 0.000 0.759 183 G HN 0.415 nan 8.290 nan 0.000 0.562 184 D N -0.608 119.924 120.400 0.218 0.000 2.333 184 D HA 0.056 4.696 4.640 -0.000 0.000 0.208 184 D C 1.431 177.829 176.300 0.163 0.000 0.984 184 D CA 0.160 54.261 54.000 0.168 0.000 0.873 184 D CB 0.124 40.978 40.800 0.090 0.000 0.935 184 D HN 0.201 nan 8.370 nan 0.000 0.521 185 R N 0.603 121.250 120.500 0.246 0.000 2.868 185 R HA 0.261 4.601 4.340 -0.000 0.000 0.289 185 R C -1.251 175.180 176.300 0.217 0.000 1.443 185 R CA -0.546 55.664 56.100 0.184 0.000 1.651 185 R CB 0.425 30.850 30.300 0.209 0.000 1.242 185 R HN 0.221 nan 8.270 nan 0.000 0.621 186 Y N -2.439 117.876 120.300 0.025 0.000 2.625 186 Y HA 0.700 5.250 4.550 0.000 0.000 0.338 186 Y C -1.288 174.614 175.900 0.004 0.000 1.123 186 Y CA -1.492 56.591 58.100 -0.029 0.000 1.046 186 Y CB 1.511 39.985 38.460 0.024 0.000 1.299 186 Y HN 0.133 nan 8.280 nan 0.000 0.464 187 C N 2.542 121.849 119.300 0.012 0.000 2.985 187 C HA 0.925 5.385 4.460 -0.000 0.000 0.332 187 C C -0.914 174.189 174.990 0.189 0.000 1.164 187 C CA 0.094 59.091 59.018 -0.034 0.000 1.347 187 C CB 0.667 28.360 27.740 -0.079 0.000 1.764 187 C HN 1.281 nan 8.230 nan 0.000 0.489 188 A N 5.491 128.417 122.820 0.178 0.000 2.318 188 A HA 0.847 5.167 4.320 -0.000 0.000 0.324 188 A C -1.212 176.422 177.584 0.082 0.000 1.170 188 A CA -0.398 51.758 52.037 0.199 0.000 0.810 188 A CB 0.617 19.720 19.000 0.171 0.000 1.198 188 A HN 0.906 nan 8.150 nan 0.000 0.484 189 L N 1.875 123.140 121.223 0.070 0.000 2.346 189 L HA 0.447 4.787 4.340 -0.000 0.000 0.274 189 L C -0.268 176.618 176.870 0.027 0.000 1.007 189 L CA -0.969 53.888 54.840 0.028 0.000 0.818 189 L CB 2.097 44.161 42.059 0.008 0.000 1.284 189 L HN 0.779 nan 8.230 nan 0.000 0.424 190 N N 1.693 120.402 118.700 0.014 0.000 2.609 190 N HA 0.157 4.897 4.740 -0.000 0.000 0.234 190 N C 0.163 175.679 175.510 0.009 0.000 1.001 190 N CA -0.288 52.769 53.050 0.013 0.000 0.926 190 N CB 0.468 38.960 38.487 0.009 0.000 1.130 190 N HN 0.429 nan 8.380 nan 0.000 0.510 191 N N 2.090 120.797 118.700 0.011 0.000 2.550 191 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 191 N C 0.407 175.924 175.510 0.011 0.000 1.110 191 N CA 0.512 53.567 53.050 0.009 0.000 0.912 191 N CB 0.358 38.852 38.487 0.012 0.000 0.968 191 N HN 0.514 nan 8.380 nan 0.000 0.448 192 K N 0.742 121.149 120.400 0.011 0.000 2.426 192 K HA 0.174 4.494 4.320 -0.000 0.000 0.193 192 K C 0.605 177.210 176.600 0.008 0.000 1.028 192 K CA -0.163 56.130 56.287 0.011 0.000 1.047 192 K CB 0.031 32.538 32.500 0.012 0.000 0.821 192 K HN 0.042 nan 8.250 nan 0.000 0.513 193 A N 2.162 124.986 122.820 0.007 0.000 2.555 193 A HA 0.169 4.489 4.320 -0.000 0.000 0.233 193 A C 0.669 178.256 177.584 0.005 0.000 1.060 193 A CA 0.400 52.440 52.037 0.005 0.000 0.759 193 A CB -0.073 18.928 19.000 0.003 0.000 0.995 193 A HN 0.365 nan 8.150 nan 0.000 0.506 194 T N -0.796 113.762 114.554 0.005 0.000 2.907 194 T HA 0.778 5.128 4.350 -0.000 0.000 0.290 194 T C 0.789 175.493 174.700 0.006 0.000 1.066 194 T CA 0.315 62.419 62.100 0.006 0.000 1.012 194 T CB 1.132 70.004 68.868 0.006 0.000 1.184 194 T HN 2.570 nan 8.240 nan 0.000 0.522 195 G N 1.066 109.871 108.800 0.007 0.000 2.596 195 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.295 195 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.295 195 G C 1.252 176.158 174.900 0.010 0.000 1.240 195 G CA 1.104 46.209 45.100 0.009 0.000 0.985 195 G HN 1.805 nan 8.290 nan 0.000 0.555 196 A N -0.742 122.084 122.820 0.010 0.000 1.902 196 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 196 A C 2.240 179.830 177.584 0.010 0.000 1.181 196 A CA 2.579 54.623 52.037 0.012 0.000 0.623 196 A CB -0.597 18.409 19.000 0.010 0.000 0.818 196 A HN 0.928 nan 8.150 nan 0.000 0.443 197 E N -0.553 119.651 120.200 0.007 0.000 2.051 197 E HA -0.295 4.055 4.350 -0.000 0.000 0.192 197 E C 2.234 178.836 176.600 0.002 0.000 0.991 197 E CA 1.496 57.899 56.400 0.005 0.000 0.799 197 E CB -0.187 29.516 29.700 0.004 0.000 0.748 197 E HN 0.782 nan 8.360 nan 0.000 0.449 198 Q N 0.472 120.274 119.800 0.003 0.000 2.061 198 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 198 Q C 2.104 178.103 176.000 -0.001 0.000 0.984 198 Q CA 1.894 57.697 55.803 -0.000 0.000 0.846 198 Q CB -0.065 28.675 28.738 0.002 0.000 0.902 198 Q HN 0.297 nan 8.270 nan 0.000 0.421 199 E N -0.651 119.555 120.200 0.009 0.000 2.072 199 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 199 E C 1.838 178.449 176.600 0.019 0.000 0.985 199 E CA 0.875 57.287 56.400 0.019 0.000 0.801 199 E CB -0.113 29.606 29.700 0.033 0.000 0.750 199 E HN 0.491 nan 8.360 nan 0.000 0.452 200 A N 1.300 124.129 122.820 0.014 0.000 1.877 200 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 200 A C 2.145 179.727 177.584 -0.003 0.000 1.186 200 A CA 1.889 53.933 52.037 0.011 0.000 0.620 200 A CB -0.745 18.260 19.000 0.009 0.000 0.822 200 A HN 0.443 nan 8.150 nan 0.000 0.443 201 Q N -0.510 119.283 119.800 -0.012 0.000 2.167 201 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 201 Q C 2.212 178.182 176.000 -0.049 0.000 0.970 201 Q CA 1.605 57.393 55.803 -0.026 0.000 0.855 201 Q CB -0.251 28.476 28.738 -0.019 0.000 0.911 201 Q HN 0.667 nan 8.270 nan 0.000 0.438 202 R N -0.004 120.464 120.500 -0.054 0.000 2.066 202 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 202 R C 2.266 178.480 176.300 -0.144 0.000 1.131 202 R CA 1.340 57.376 56.100 -0.106 0.000 0.955 202 R CB -0.423 29.819 30.300 -0.098 0.000 0.851 202 R HN 0.374 nan 8.270 nan 0.000 0.432 203 A N 0.852 123.637 122.820 -0.059 0.000 1.883 203 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 203 A C 2.076 179.639 177.584 -0.035 0.000 1.186 203 A CA 1.656 53.690 52.037 -0.005 0.000 0.624 203 A CB -0.590 18.463 19.000 0.088 0.000 0.822 203 A HN 0.511 nan 8.150 nan 0.000 0.444 204 Q N -1.171 118.608 119.800 -0.036 0.000 2.135 204 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 204 Q C 2.086 178.038 176.000 -0.080 0.000 0.981 204 Q CA 1.482 57.258 55.803 -0.045 0.000 0.856 204 Q CB -0.343 28.369 28.738 -0.044 0.000 0.902 204 Q HN 0.609 nan 8.270 nan 0.000 0.425 205 L N 0.387 121.546 121.223 -0.106 0.000 2.027 205 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 205 L C 1.862 178.632 176.870 -0.165 0.000 1.074 205 L CA 1.623 56.387 54.840 -0.127 0.000 0.745 205 L CB -0.373 41.609 42.059 -0.127 0.000 0.898 205 L HN 0.187 nan 8.230 nan 0.000 0.433 206 L N -0.623 120.443 121.223 -0.261 0.000 2.141 206 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 206 L C 2.528 179.291 176.870 -0.178 0.000 1.094 206 L CA 1.060 55.676 54.840 -0.374 0.000 0.763 206 L CB -1.400 40.095 42.059 -0.939 0.000 0.908 206 L HN 0.465 nan 8.230 nan 0.000 0.437 207 G N 0.390 109.141 108.800 -0.083 0.000 2.418 207 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 207 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 207 G C 1.586 176.478 174.900 -0.013 0.000 1.158 207 G CA 0.771 45.877 45.100 0.010 0.000 0.771 207 G HN 0.233 nan 8.290 nan 0.000 0.545 208 L N 0.726 121.921 121.223 -0.048 0.000 2.017 208 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 208 L C 2.674 179.526 176.870 -0.030 0.000 1.073 208 L CA 1.384 56.196 54.840 -0.048 0.000 0.745 208 L CB -0.388 41.623 42.059 -0.080 0.000 0.894 208 L HN 0.272 nan 8.230 nan 0.000 0.432 209 I N -0.743 119.800 120.570 -0.045 0.000 2.179 209 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 209 I C 2.553 178.672 176.117 0.002 0.000 1.088 209 I CA 1.525 62.810 61.300 -0.025 0.000 1.357 209 I CB -0.449 37.521 38.000 -0.050 0.000 1.051 209 I HN 0.396 nan 8.210 nan 0.000 0.409 210 Q N 0.123 119.927 119.800 0.005 0.000 2.124 210 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 210 Q C 2.375 178.391 176.000 0.027 0.000 0.977 210 Q CA 1.294 57.115 55.803 0.030 0.000 0.850 210 Q CB -0.257 28.529 28.738 0.079 0.000 0.901 210 Q HN 0.403 nan 8.270 nan 0.000 0.429 211 R N 0.457 120.970 120.500 0.022 0.000 2.073 211 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 211 R C 2.136 178.452 176.300 0.027 0.000 1.134 211 R CA 1.428 57.541 56.100 0.021 0.000 0.952 211 R CB -0.209 30.098 30.300 0.012 0.000 0.850 211 R HN 0.138 nan 8.270 nan 0.000 0.433 212 V N 0.439 120.371 119.914 0.031 0.000 2.343 212 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 212 V C 2.433 178.567 176.094 0.065 0.000 1.051 212 V CA 1.508 63.837 62.300 0.050 0.000 1.036 212 V CB -0.210 31.647 31.823 0.057 0.000 0.654 212 V HN 0.178 nan 8.190 nan 0.000 0.451 213 V N 0.201 120.151 119.914 0.059 0.000 2.358 213 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 213 V C 3.059 179.180 176.094 0.044 0.000 1.047 213 V CA 2.562 64.901 62.300 0.064 0.000 1.035 213 V CB -1.048 30.796 31.823 0.034 0.000 0.658 213 V HN 0.617 nan 8.190 nan 0.000 0.452 214 R N -0.059 120.457 120.500 0.027 0.000 2.115 214 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 214 R C 1.972 178.289 176.300 0.028 0.000 1.111 214 R CA 1.753 57.865 56.100 0.020 0.000 0.976 214 R CB -0.953 29.355 30.300 0.013 0.000 0.870 214 R HN 0.703 nan 8.270 nan 0.000 0.445 215 E N 0.533 120.754 120.200 0.035 0.000 2.358 215 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 215 E C 0.117 176.746 176.600 0.048 0.000 1.010 215 E CA -0.114 56.308 56.400 0.036 0.000 0.856 215 E CB 0.023 29.744 29.700 0.034 0.000 0.795 215 E HN 0.445 nan 8.360 nan 0.000 0.504 216 N N 1.449 120.188 118.700 0.065 0.000 2.400 216 N HA -0.059 4.681 4.740 -0.000 0.000 0.278 216 N C 0.626 176.180 175.510 0.073 0.000 1.247 216 N CA 0.373 53.475 53.050 0.086 0.000 0.970 216 N CB 0.576 39.137 38.487 0.123 0.000 1.312 216 N HN 0.039 nan 8.380 nan 0.000 0.488 217 K N 2.060 122.498 120.400 0.062 0.000 2.442 217 K HA -0.031 4.288 4.320 -0.000 0.000 0.198 217 K C 1.411 178.051 176.600 0.066 0.000 1.042 217 K CA 1.685 58.003 56.287 0.053 0.000 0.958 217 K CB -0.915 31.610 32.500 0.041 0.000 0.766 217 K HN 0.733 nan 8.250 nan 0.000 0.474 218 E N 0.122 120.372 120.200 0.083 0.000 2.499 218 E HA 0.437 4.787 4.350 -0.000 0.000 0.199 218 E C 1.627 178.283 176.600 0.092 0.000 1.016 218 E CA 0.360 56.816 56.400 0.092 0.000 0.933 218 E CB -0.295 29.466 29.700 0.102 0.000 1.050 218 E HN 0.608 nan 8.360 nan 0.000 0.462 219 G N 0.092 108.945 108.800 0.089 0.000 2.583 219 G HA2 0.277 4.237 3.960 -0.000 0.000 0.215 219 G HA3 0.277 4.237 3.960 -0.000 0.000 0.215 219 G C 1.505 176.453 174.900 0.080 0.000 1.481 219 G CA 0.681 45.827 45.100 0.077 0.000 0.948 219 G HN 0.919 nan 8.290 nan 0.000 0.511 220 C N -0.800 118.555 119.300 0.091 0.000 2.705 220 C HA 0.663 5.123 4.460 -0.000 0.000 0.382 220 C C 0.419 175.490 174.990 0.136 0.000 1.322 220 C CA -0.397 58.682 59.018 0.102 0.000 2.290 220 C CB -0.400 27.383 27.740 0.072 0.000 2.650 220 C HN 0.566 nan 8.230 nan 0.000 0.695 221 Y N 0.000 120.312 120.300 0.021 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 221 Y CB 0.000 38.468 38.460 0.012 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758