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 1yc6_1_J DATA FIRST_RESID 36 DATA SEQUENCE AAGQGKAIKA IAGYSISKWE ASSDAITAKA TNAMSITLPH ELSSEKNKEL DATA SEQUENCE KVGRVLLWLG LLPSVAGRIK ACVAEKQAQA EAAFQVALAV ADSSKEVVAA DATA SEQUENCE MYTDAFRGAT LGDLLNLQIY LYASEAVPAK AVVVHLEVEH VRPTFDDFFT DATA SEQUENCE PVYR 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 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.578 177.584 -0.010 0.000 1.274 36 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 36 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 37 A N -0.842 121.971 122.820 -0.012 0.000 1.773 37 A HA 0.819 5.139 4.320 0.000 0.000 0.210 37 A C 1.230 178.806 177.584 -0.014 0.000 1.775 37 A CA 1.210 53.239 52.037 -0.012 0.000 1.157 37 A CB -0.101 18.892 19.000 -0.012 0.000 1.119 37 A HN 2.118 nan 8.150 nan 0.000 0.501 38 G N -0.662 108.129 108.800 -0.016 0.000 2.818 38 G HA2 0.440 4.400 3.960 0.000 0.000 0.109 38 G HA3 0.440 4.400 3.960 0.000 0.000 0.109 38 G C -1.563 173.324 174.900 -0.022 0.000 1.206 38 G CA 0.611 45.699 45.100 -0.019 0.000 1.243 38 G HN 0.767 nan 8.290 nan 0.000 0.609 39 Q N 0.913 120.698 119.800 -0.025 0.000 3.484 39 Q HA 0.412 4.752 4.340 0.000 0.000 0.255 39 Q C 0.107 176.087 176.000 -0.033 0.000 0.909 39 Q CA -0.106 55.679 55.803 -0.030 0.000 0.774 39 Q CB 0.691 29.408 28.738 -0.034 0.000 1.431 39 Q HN 0.973 nan 8.270 nan 0.000 0.423 40 G N 1.153 109.935 108.800 -0.029 0.000 3.523 40 G HA2 0.199 4.159 3.960 0.000 0.000 0.270 40 G HA3 0.199 4.159 3.960 0.000 0.000 0.270 40 G C -0.049 174.832 174.900 -0.031 0.000 1.134 40 G CA -0.259 44.823 45.100 -0.031 0.000 0.825 40 G HN 0.154 nan 8.290 nan 0.000 0.534 41 K N 0.429 120.810 120.400 -0.033 0.000 2.270 41 K HA 0.675 4.995 4.320 0.000 0.000 0.255 41 K C -0.253 176.324 176.600 -0.039 0.000 0.936 41 K CA -0.632 55.636 56.287 -0.031 0.000 0.809 41 K CB 2.511 34.996 32.500 -0.025 0.000 1.131 41 K HN 0.095 nan 8.250 nan 0.000 0.427 42 A N 2.007 124.803 122.820 -0.039 0.000 2.271 42 A HA 0.420 4.740 4.320 0.000 0.000 0.288 42 A C -0.357 177.205 177.584 -0.037 0.000 1.094 42 A CA -0.610 51.399 52.037 -0.047 0.000 0.828 42 A CB 0.263 19.233 19.000 -0.049 0.000 1.091 42 A HN 0.770 nan 8.150 nan 0.000 0.493 43 I N 0.293 120.839 120.570 -0.040 0.000 2.436 43 I HA 0.285 4.455 4.170 0.000 0.000 0.289 43 I C 0.286 176.389 176.117 -0.023 0.000 1.083 43 I CA 0.048 61.329 61.300 -0.032 0.000 1.372 43 I CB 0.027 38.007 38.000 -0.034 0.000 1.408 43 I HN 0.545 nan 8.210 nan 0.000 0.516 44 K N 6.586 126.974 120.400 -0.019 0.000 2.249 44 K HA 0.645 4.965 4.320 0.000 0.000 0.280 44 K C 0.036 176.627 176.600 -0.014 0.000 1.033 44 K CA -0.464 55.816 56.287 -0.012 0.000 0.946 44 K CB 0.877 33.372 32.500 -0.007 0.000 1.005 44 K HN 0.873 nan 8.250 nan 0.000 0.469 45 A N 4.470 127.288 122.820 -0.005 0.000 2.492 45 A HA 0.166 4.486 4.320 0.000 0.000 0.236 45 A C 0.521 178.098 177.584 -0.012 0.000 1.078 45 A CA -0.325 51.707 52.037 -0.008 0.000 0.773 45 A CB -0.194 18.822 19.000 0.026 0.000 1.023 45 A HN 0.845 nan 8.150 nan 0.000 0.504 46 I N -1.056 119.480 120.570 -0.057 0.000 2.886 46 I HA 0.603 4.773 4.170 0.000 0.000 0.299 46 I C 0.666 176.826 176.117 0.072 0.000 1.044 46 I CA -0.694 60.576 61.300 -0.051 0.000 1.310 46 I CB 0.940 38.827 38.000 -0.188 0.000 1.441 46 I HN 0.723 nan 8.210 nan 0.000 0.578 47 A N 3.224 126.096 122.820 0.086 0.000 2.567 47 A HA 0.394 4.714 4.320 0.000 0.000 0.240 47 A C 1.324 179.056 177.584 0.246 0.000 1.053 47 A CA 0.640 52.755 52.037 0.131 0.000 0.755 47 A CB -0.902 18.151 19.000 0.090 0.000 0.978 47 A HN 1.800 nan 8.150 nan 0.000 0.507 48 G N 0.843 109.754 108.800 0.185 0.000 2.217 48 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 48 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 48 G C 0.020 174.961 174.900 0.068 0.000 0.990 48 G CA 0.671 45.845 45.100 0.124 0.000 0.627 48 G HN 0.856 nan 8.290 nan 0.000 0.522 49 Y N 1.243 121.551 120.300 0.014 0.000 2.534 49 Y HA 0.725 5.275 4.550 0.000 0.000 0.329 49 Y C 0.797 176.671 175.900 -0.043 0.000 1.154 49 Y CA -0.579 57.516 58.100 -0.009 0.000 1.192 49 Y CB 2.098 40.553 38.460 -0.010 0.000 1.275 49 Y HN 0.548 nan 8.280 nan 0.000 0.491 50 S N 0.168 115.885 115.700 0.028 0.000 2.685 50 S HA 0.798 5.268 4.470 0.000 0.000 0.282 50 S C -1.370 173.128 174.600 -0.170 0.000 1.159 50 S CA -0.918 57.256 58.200 -0.043 0.000 0.833 50 S CB 1.581 64.765 63.200 -0.027 0.000 1.151 50 S HN 0.461 nan 8.310 nan 0.000 0.485 51 I N 1.716 122.235 120.570 -0.085 0.000 2.410 51 I HA 0.375 4.545 4.170 0.000 0.000 0.286 51 I C -0.504 175.634 176.117 0.034 0.000 1.009 51 I CA -0.447 60.820 61.300 -0.056 0.000 1.111 51 I CB 2.039 40.047 38.000 0.012 0.000 1.262 51 I HN 0.560 nan 8.210 nan 0.000 0.443 52 S N 6.423 122.192 115.700 0.114 0.000 2.457 52 S HA 0.475 4.945 4.470 0.000 0.000 0.289 52 S C -0.401 174.385 174.600 0.310 0.000 1.163 52 S CA -0.773 57.617 58.200 0.318 0.000 1.078 52 S CB 0.884 64.430 63.200 0.576 0.000 0.987 52 S HN 0.437 nan 8.310 nan 0.000 0.482 53 K N 2.058 122.641 120.400 0.306 0.000 2.318 53 K HA 0.722 5.042 4.320 0.000 0.000 0.249 53 K C -1.028 175.805 176.600 0.389 0.000 0.942 53 K CA -0.870 55.541 56.287 0.208 0.000 0.808 53 K CB 2.006 34.611 32.500 0.176 0.000 1.189 53 K HN 0.750 nan 8.250 nan 0.000 0.428 54 W N 0.465 121.811 121.300 0.077 0.000 2.982 54 W HA 0.338 4.998 4.660 0.000 0.000 0.344 54 W C -1.503 174.994 176.519 -0.037 0.000 1.215 54 W CA -0.782 56.581 57.345 0.030 0.000 1.182 54 W CB 0.454 29.922 29.460 0.013 0.000 1.437 54 W HN 0.669 nan 8.180 nan 0.000 0.570 55 E N 1.562 121.879 120.200 0.195 0.000 2.428 55 E HA 0.896 5.246 4.350 0.000 0.000 0.259 55 E C -1.316 175.298 176.600 0.023 0.000 0.930 55 E CA -1.574 54.766 56.400 -0.101 0.000 0.823 55 E CB 2.222 31.718 29.700 -0.340 0.000 1.403 55 E HN 1.035 nan 8.360 nan 0.000 0.415 56 A N 0.541 123.286 122.820 -0.124 0.000 2.513 56 A HA 0.478 4.798 4.320 0.000 0.000 0.296 56 A C -1.073 176.441 177.584 -0.117 0.000 1.052 56 A CA -0.649 51.352 52.037 -0.061 0.000 0.714 56 A CB 2.008 20.997 19.000 -0.018 0.000 1.279 56 A HN 0.367 nan 8.150 nan 0.000 0.397 57 S N 0.917 116.569 115.700 -0.079 0.000 2.562 57 S HA 0.607 5.077 4.470 0.000 0.000 0.275 57 S C 0.865 175.431 174.600 -0.056 0.000 1.281 57 S CA 0.294 58.449 58.200 -0.075 0.000 1.045 57 S CB 0.481 63.649 63.200 -0.052 0.000 0.962 57 S HN 1.769 nan 8.310 nan 0.000 0.503 58 S N 3.619 119.288 115.700 -0.052 0.000 2.600 58 S HA 0.364 4.834 4.470 0.000 0.000 0.265 58 S C -0.629 173.956 174.600 -0.026 0.000 1.325 58 S CA -0.580 57.599 58.200 -0.035 0.000 1.002 58 S CB 0.402 63.587 63.200 -0.025 0.000 0.921 58 S HN 0.706 nan 8.310 nan 0.000 0.554 59 D N 0.588 120.976 120.400 -0.020 0.000 2.228 59 D HA 0.543 5.183 4.640 0.000 0.000 0.247 59 D C 0.280 176.572 176.300 -0.014 0.000 0.995 59 D CA -0.288 53.702 54.000 -0.016 0.000 0.903 59 D CB 1.710 42.501 40.800 -0.015 0.000 1.205 59 D HN 0.871 nan 8.370 nan 0.000 0.459 60 A N 1.321 124.133 122.820 -0.014 0.000 2.583 60 A HA 0.213 4.533 4.320 0.000 0.000 0.231 60 A C 0.133 177.707 177.584 -0.017 0.000 1.065 60 A CA 0.384 52.412 52.037 -0.015 0.000 0.760 60 A CB 0.094 19.085 19.000 -0.014 0.000 1.001 60 A HN 0.629 nan 8.150 nan 0.000 0.509 61 I N 1.181 121.735 120.570 -0.026 0.000 2.610 61 I HA 0.424 4.594 4.170 0.000 0.000 0.289 61 I C 0.217 176.301 176.117 -0.055 0.000 1.163 61 I CA -0.340 60.938 61.300 -0.036 0.000 1.044 61 I CB 2.042 40.017 38.000 -0.041 0.000 1.251 61 I HN 0.881 nan 8.210 nan 0.000 0.424 62 T N 4.145 118.669 114.554 -0.051 0.000 2.904 62 T HA 0.663 5.013 4.350 0.000 0.000 0.290 62 T C 0.627 175.270 174.700 -0.095 0.000 1.018 62 T CA -0.317 61.749 62.100 -0.056 0.000 1.075 62 T CB 1.395 70.243 68.868 -0.033 0.000 0.986 62 T HN 0.869 nan 8.240 nan 0.000 0.523 63 A N 2.869 125.635 122.820 -0.090 0.000 2.603 63 A HA 0.225 4.545 4.320 0.000 0.000 0.235 63 A C 1.337 178.842 177.584 -0.132 0.000 1.035 63 A CA 0.020 51.986 52.037 -0.119 0.000 0.755 63 A CB -0.468 18.491 19.000 -0.068 0.000 0.954 63 A HN 0.999 nan 8.150 nan 0.000 0.511 64 K N -1.588 118.673 120.400 -0.231 0.000 3.445 64 K HA -0.264 4.056 4.320 0.000 0.000 0.316 64 K C 0.550 177.110 176.600 -0.067 0.000 1.278 64 K CA 1.535 57.744 56.287 -0.131 0.000 0.976 64 K CB -2.800 29.726 32.500 0.043 0.000 1.238 64 K HN 1.585 nan 8.250 nan 0.000 0.430 65 A N 0.792 123.529 122.820 -0.138 0.000 2.296 65 A HA 0.562 4.882 4.320 0.000 0.000 0.264 65 A C 0.228 177.834 177.584 0.037 0.000 1.097 65 A CA 0.319 52.345 52.037 -0.019 0.000 0.811 65 A CB 0.587 19.573 19.000 -0.024 0.000 1.072 65 A HN 0.159 nan 8.150 nan 0.000 0.495 66 T N 2.262 116.903 114.554 0.145 0.000 3.089 66 T HA 0.269 4.619 4.350 0.000 0.000 0.340 66 T C -0.693 174.142 174.700 0.224 0.000 1.008 66 T CA -0.590 61.667 62.100 0.261 0.000 1.096 66 T CB 0.076 69.180 68.868 0.394 0.000 1.024 66 T HN 0.649 nan 8.240 nan 0.000 0.477 67 N N 1.848 120.643 118.700 0.158 0.000 2.399 67 N HA 0.574 5.314 4.740 0.000 0.000 0.250 67 N C -0.029 175.534 175.510 0.089 0.000 1.272 67 N CA -0.520 52.588 53.050 0.097 0.000 0.928 67 N CB 0.533 39.047 38.487 0.045 0.000 1.158 67 N HN 0.725 nan 8.380 nan 0.000 0.463 68 A N 1.312 124.124 122.820 -0.014 0.000 3.082 68 A HA 0.279 4.599 4.320 0.000 0.000 0.328 68 A C 0.215 177.663 177.584 -0.226 0.000 1.089 68 A CA -0.725 51.178 52.037 -0.223 0.000 0.802 68 A CB -0.338 18.528 19.000 -0.223 0.000 1.138 68 A HN 0.627 nan 8.150 nan 0.000 0.474 69 M N 0.476 119.968 119.600 -0.179 0.000 2.198 69 M HA 0.560 5.040 4.480 0.000 0.000 0.315 69 M C 0.178 176.376 176.300 -0.170 0.000 1.134 69 M CA 0.112 55.333 55.300 -0.133 0.000 1.171 69 M CB 0.260 32.807 32.600 -0.088 0.000 1.413 69 M HN 0.523 nan 8.290 nan 0.000 0.467 70 S N 0.459 116.091 115.700 -0.114 0.000 2.607 70 S HA 0.729 5.199 4.470 0.000 0.000 0.303 70 S C -0.470 174.098 174.600 -0.054 0.000 1.086 70 S CA -0.997 57.140 58.200 -0.106 0.000 0.995 70 S CB 1.389 64.535 63.200 -0.090 0.000 1.084 70 S HN 0.543 nan 8.310 nan 0.000 0.507 71 I N 2.105 122.650 120.570 -0.043 0.000 2.471 71 I HA 0.256 4.426 4.170 0.000 0.000 0.286 71 I C 0.297 176.423 176.117 0.016 0.000 1.079 71 I CA 0.646 61.969 61.300 0.038 0.000 1.398 71 I CB 0.606 38.625 38.000 0.030 0.000 1.403 71 I HN 0.698 nan 8.210 nan 0.000 0.530 72 T N 7.277 121.850 114.554 0.030 0.000 2.892 72 T HA 0.476 4.826 4.350 0.000 0.000 0.311 72 T C -0.098 174.386 174.700 -0.361 0.000 1.033 72 T CA -0.648 61.379 62.100 -0.123 0.000 0.991 72 T CB 0.498 69.295 68.868 -0.118 0.000 0.981 72 T HN 0.080 nan 8.240 nan 0.000 0.457 73 L N 4.588 125.577 121.223 -0.389 0.000 2.483 73 L HA 0.289 4.629 4.340 0.000 0.000 0.275 73 L C -1.932 174.528 176.870 -0.684 0.000 1.220 73 L CA -1.250 53.194 54.840 -0.659 0.000 0.833 73 L CB -0.482 41.342 42.059 -0.391 0.000 1.102 73 L HN 0.375 nan 8.230 nan 0.000 0.490 74 P HA 0.069 nan 4.420 nan 0.000 0.275 74 P C 0.592 177.748 177.300 -0.241 0.000 1.228 74 P CA -0.274 62.550 63.100 -0.461 0.000 0.786 74 P CB 0.466 31.943 31.700 -0.371 0.000 0.927 75 H N 2.825 121.776 119.070 -0.199 0.000 2.325 75 H HA -0.236 4.320 4.556 0.000 0.000 0.293 75 H C 0.944 176.203 175.328 -0.114 0.000 1.106 75 H CA 2.417 58.383 56.048 -0.136 0.000 1.247 75 H CB -0.050 29.656 29.762 -0.094 0.000 1.359 75 H HN 0.449 nan 8.280 nan 0.000 0.488 76 E N 0.358 120.616 120.200 0.097 0.000 2.267 76 E HA -0.113 4.237 4.350 0.000 0.000 0.197 76 E C 2.294 178.867 176.600 -0.045 0.000 0.998 76 E CA 0.851 57.286 56.400 0.058 0.000 0.830 76 E CB -0.224 29.506 29.700 0.050 0.000 0.751 76 E HN 0.505 nan 8.360 nan 0.000 0.491 77 L N -0.157 120.993 121.223 -0.122 0.000 2.607 77 L HA 0.150 4.490 4.340 0.000 0.000 0.228 77 L C 1.382 178.133 176.870 -0.198 0.000 1.123 77 L CA 0.052 54.789 54.840 -0.171 0.000 0.890 77 L CB 0.252 42.186 42.059 -0.210 0.000 1.103 77 L HN -0.013 nan 8.230 nan 0.000 0.468 78 S N -0.294 115.266 115.700 -0.233 0.000 2.515 78 S HA -0.037 4.433 4.470 0.000 0.000 0.231 78 S C 1.187 175.669 174.600 -0.197 0.000 0.987 78 S CA 0.317 58.367 58.200 -0.251 0.000 0.936 78 S CB -0.193 62.789 63.200 -0.364 0.000 0.766 78 S HN 0.579 nan 8.310 nan 0.000 0.528 79 S N 1.298 116.902 115.700 -0.160 0.000 2.580 79 S HA 0.184 4.654 4.470 0.000 0.000 0.266 79 S C 0.894 175.433 174.600 -0.101 0.000 1.354 79 S CA -0.429 57.703 58.200 -0.113 0.000 1.008 79 S CB 0.674 63.826 63.200 -0.080 0.000 0.898 79 S HN 0.081 nan 8.310 nan 0.000 0.555 80 E N 0.947 121.100 120.200 -0.079 0.000 2.072 80 E HA -0.048 4.302 4.350 0.000 0.000 0.191 80 E C 1.878 178.437 176.600 -0.069 0.000 0.985 80 E CA 1.254 57.612 56.400 -0.070 0.000 0.801 80 E CB -0.298 29.370 29.700 -0.054 0.000 0.750 80 E HN 0.758 nan 8.360 nan 0.000 0.452 81 K N 0.643 121.003 120.400 -0.065 0.000 2.074 81 K HA -0.125 4.195 4.320 0.000 0.000 0.209 81 K C 1.475 178.023 176.600 -0.087 0.000 1.048 81 K CA 1.632 57.879 56.287 -0.067 0.000 0.926 81 K CB -0.141 32.323 32.500 -0.060 0.000 0.713 81 K HN 0.068 nan 8.250 nan 0.000 0.444 82 N N 0.361 118.999 118.700 -0.103 0.000 2.251 82 N HA -0.049 4.691 4.740 0.000 0.000 0.181 82 N C 1.030 176.456 175.510 -0.141 0.000 1.019 82 N CA 0.843 53.811 53.050 -0.136 0.000 0.862 82 N CB -0.076 38.320 38.487 -0.152 0.000 0.992 82 N HN 0.201 nan 8.380 nan 0.000 0.429 83 K N 1.017 121.344 120.400 -0.122 0.000 2.589 83 K HA -0.082 4.238 4.320 0.000 0.000 0.195 83 K C 0.394 176.945 176.600 -0.081 0.000 1.042 83 K CA 0.751 56.974 56.287 -0.107 0.000 0.940 83 K CB 0.007 32.449 32.500 -0.096 0.000 0.776 83 K HN 0.374 nan 8.250 nan 0.000 0.487 84 E N 0.097 120.249 120.200 -0.081 0.000 2.603 84 E HA 0.122 4.472 4.350 0.000 0.000 0.211 84 E C -0.541 176.025 176.600 -0.057 0.000 0.995 84 E CA -0.213 56.153 56.400 -0.057 0.000 0.990 84 E CB 0.531 30.202 29.700 -0.049 0.000 1.036 84 E HN 0.143 nan 8.360 nan 0.000 0.475 85 L N 2.253 123.424 121.223 -0.087 0.000 2.367 85 L HA 0.157 4.497 4.340 0.000 0.000 0.275 85 L C 0.489 177.346 176.870 -0.023 0.000 1.129 85 L CA -0.034 54.754 54.840 -0.088 0.000 0.839 85 L CB 0.487 42.448 42.059 -0.164 0.000 1.133 85 L HN -0.143 nan 8.230 nan 0.000 0.453 86 K N 2.573 122.978 120.400 0.009 0.000 2.368 86 K HA 0.256 4.576 4.320 0.000 0.000 0.282 86 K C -0.502 176.235 176.600 0.229 0.000 1.035 86 K CA -0.443 55.904 56.287 0.100 0.000 0.973 86 K CB 1.353 33.919 32.500 0.111 0.000 0.957 86 K HN 0.287 nan 8.250 nan 0.000 0.474 87 V N 2.297 122.356 119.914 0.242 0.000 2.785 87 V HA 0.194 4.314 4.120 0.000 0.000 0.300 87 V C 1.083 177.359 176.094 0.303 0.000 1.062 87 V CA 0.118 62.600 62.300 0.303 0.000 1.029 87 V CB 1.503 33.468 31.823 0.238 0.000 1.024 87 V HN 1.075 nan 8.190 nan 0.000 0.477 88 G N 3.605 112.557 108.800 0.253 0.000 2.694 88 G HA2 0.297 4.257 3.960 0.000 0.000 0.212 88 G HA3 0.297 4.257 3.960 0.000 0.000 0.212 88 G C 0.168 175.122 174.900 0.090 0.000 2.030 88 G CA -0.510 44.627 45.100 0.062 0.000 0.731 88 G HN 0.538 nan 8.290 nan 0.000 0.795 89 R N -1.094 119.443 120.500 0.063 0.000 2.596 89 R HA 0.676 5.016 4.340 0.000 0.000 0.267 89 R C -1.318 175.088 176.300 0.175 0.000 1.026 89 R CA -0.436 55.728 56.100 0.108 0.000 1.087 89 R CB 2.109 32.438 30.300 0.049 0.000 1.132 89 R HN 0.175 nan 8.270 nan 0.000 0.531 90 V N 2.343 122.407 119.914 0.249 0.000 2.733 90 V HA 0.338 4.458 4.120 0.000 0.000 0.306 90 V C -1.298 174.979 176.094 0.305 0.000 1.084 90 V CA -0.835 61.619 62.300 0.258 0.000 0.905 90 V CB 1.946 33.961 31.823 0.321 0.000 1.010 90 V HN 0.460 nan 8.190 nan 0.000 0.424 91 L N 5.202 126.549 121.223 0.206 0.000 2.342 91 L HA 0.834 5.174 4.340 0.000 0.000 0.271 91 L C -1.159 175.852 176.870 0.236 0.000 1.008 91 L CA -0.363 54.613 54.840 0.227 0.000 0.818 91 L CB 1.751 43.914 42.059 0.173 0.000 1.296 91 L HN 0.694 nan 8.230 nan 0.000 0.427 92 L N 5.314 126.714 121.223 0.294 0.000 2.438 92 L HA 0.645 4.985 4.340 0.000 0.000 0.270 92 L C -1.746 175.324 176.870 0.334 0.000 0.972 92 L CA -0.303 54.679 54.840 0.237 0.000 0.831 92 L CB 1.273 43.475 42.059 0.239 0.000 1.273 92 L HN 0.859 nan 8.230 nan 0.000 0.405 93 W N 4.342 125.697 121.300 0.092 0.000 3.032 93 W HA 0.668 5.328 4.660 0.000 0.000 0.341 93 W C -2.388 174.220 176.519 0.149 0.000 1.202 93 W CA -1.205 56.197 57.345 0.095 0.000 1.132 93 W CB 1.159 30.648 29.460 0.048 0.000 1.465 93 W HN 0.300 nan 8.180 nan 0.000 0.576 94 L N 1.714 123.159 121.223 0.369 0.000 2.346 94 L HA 0.763 5.103 4.340 0.000 0.000 0.274 94 L C 0.422 177.467 176.870 0.291 0.000 1.007 94 L CA -0.880 54.077 54.840 0.195 0.000 0.818 94 L CB 2.024 44.179 42.059 0.160 0.000 1.284 94 L HN 0.681 nan 8.230 nan 0.000 0.424 95 G N 3.745 112.645 108.800 0.166 0.000 2.533 95 G HA2 0.672 4.632 3.960 0.000 0.000 0.310 95 G HA3 0.672 4.632 3.960 0.000 0.000 0.310 95 G C -0.775 174.195 174.900 0.117 0.000 1.266 95 G CA -0.344 44.885 45.100 0.214 0.000 0.967 95 G HN 0.346 nan 8.290 nan 0.000 0.493 96 L N 2.149 123.442 121.223 0.117 0.000 2.322 96 L HA 0.532 4.872 4.340 0.000 0.000 0.269 96 L C -0.174 176.735 176.870 0.066 0.000 1.012 96 L CA -1.374 53.511 54.840 0.075 0.000 0.815 96 L CB 1.704 43.806 42.059 0.071 0.000 1.295 96 L HN 0.098 nan 8.230 nan 0.000 0.438 97 L N 1.956 123.206 121.223 0.046 0.000 2.439 97 L HA 0.163 4.503 4.340 0.000 0.000 0.269 97 L C -1.265 175.628 176.870 0.039 0.000 1.179 97 L CA -1.232 53.632 54.840 0.040 0.000 0.828 97 L CB 0.346 42.421 42.059 0.027 0.000 1.106 97 L HN 0.357 nan 8.230 nan 0.000 0.467 98 P HA -0.158 nan 4.420 nan 0.000 0.216 98 P C 1.654 178.970 177.300 0.026 0.000 1.150 98 P CA 1.476 64.596 63.100 0.033 0.000 0.843 98 P CB 0.299 32.016 31.700 0.029 0.000 0.787 99 S N -1.155 114.558 115.700 0.022 0.000 2.368 99 S HA -0.076 4.395 4.470 0.000 0.000 0.224 99 S C 1.059 175.668 174.600 0.016 0.000 1.029 99 S CA 0.398 58.608 58.200 0.017 0.000 0.988 99 S CB -1.710 61.498 63.200 0.013 0.000 0.838 99 S HN -0.084 nan 8.310 nan 0.000 0.462 100 V N 3.317 123.242 119.914 0.018 0.000 2.707 100 V HA 0.216 4.336 4.120 0.000 0.000 0.291 100 V C 0.872 176.975 176.094 0.015 0.000 1.002 100 V CA 0.345 62.654 62.300 0.015 0.000 1.200 100 V CB -1.848 29.987 31.823 0.021 0.000 0.854 100 V HN 0.688 nan 8.190 nan 0.000 0.462 101 A N 4.779 127.604 122.820 0.008 0.000 2.269 101 A HA 0.965 5.285 4.320 0.000 0.000 0.319 101 A C 0.770 178.357 177.584 0.004 0.000 1.110 101 A CA 0.279 52.321 52.037 0.008 0.000 0.847 101 A CB 1.097 20.100 19.000 0.005 0.000 1.161 101 A HN 2.105 nan 8.150 nan 0.000 0.497 102 G N -0.294 108.511 108.800 0.009 0.000 2.548 102 G HA2 0.059 4.019 3.960 0.000 0.000 0.208 102 G HA3 0.059 4.019 3.960 0.000 0.000 0.208 102 G C -0.317 174.599 174.900 0.026 0.000 1.308 102 G CA -0.014 45.092 45.100 0.009 0.000 0.924 102 G HN 1.061 nan 8.290 nan 0.000 0.540 103 R N -0.347 120.176 120.500 0.038 0.000 2.534 103 R HA 0.654 4.994 4.340 0.000 0.000 0.301 103 R C -0.557 175.804 176.300 0.101 0.000 0.961 103 R CA -0.938 55.208 56.100 0.076 0.000 0.871 103 R CB 0.790 31.151 30.300 0.102 0.000 1.170 103 R HN 0.504 nan 8.270 nan 0.000 0.446 104 I N 3.527 124.162 120.570 0.109 0.000 2.474 104 I HA 0.453 4.623 4.170 0.000 0.000 0.294 104 I C -0.341 175.886 176.117 0.182 0.000 1.005 104 I CA -0.776 60.606 61.300 0.137 0.000 1.113 104 I CB 1.709 39.769 38.000 0.100 0.000 1.289 104 I HN 0.586 nan 8.210 nan 0.000 0.436 105 K N 3.658 124.208 120.400 0.250 0.000 2.426 105 K HA 0.930 5.250 4.320 0.000 0.000 0.251 105 K C -1.153 175.717 176.600 0.451 0.000 0.941 105 K CA -0.759 55.690 56.287 0.270 0.000 0.808 105 K CB 3.290 35.824 32.500 0.057 0.000 1.265 105 K HN 0.786 nan 8.250 nan 0.000 0.432 106 A N 0.672 123.789 122.820 0.494 0.000 2.609 106 A HA 0.845 5.165 4.320 0.000 0.000 0.291 106 A C -1.309 176.455 177.584 0.300 0.000 1.096 106 A CA -0.703 51.588 52.037 0.423 0.000 0.684 106 A CB 0.908 20.058 19.000 0.250 0.000 1.282 106 A HN 1.045 nan 8.150 nan 0.000 0.412 107 C N -1.353 118.032 119.300 0.141 0.000 3.259 107 C HA 0.809 5.269 4.460 0.000 0.000 0.344 107 C C -1.465 173.582 174.990 0.096 0.000 1.401 107 C CA -0.669 58.434 59.018 0.141 0.000 1.219 107 C CB 0.674 28.396 27.740 -0.028 0.000 1.521 107 C HN 1.143 nan 8.230 nan 0.000 0.455 108 V N 1.610 121.578 119.914 0.089 0.000 2.487 108 V HA 0.904 5.024 4.120 0.000 0.000 0.298 108 V C 0.462 176.585 176.094 0.049 0.000 1.028 108 V CA 0.767 63.030 62.300 -0.063 0.000 0.860 108 V CB 0.975 32.587 31.823 -0.352 0.000 0.991 108 V HN 1.698 nan 8.190 nan 0.000 0.427 109 A N 3.914 126.816 122.820 0.136 0.000 2.588 109 A HA 0.787 5.107 4.320 0.000 0.000 0.290 109 A C -0.708 176.990 177.584 0.190 0.000 1.136 109 A CA -0.820 51.319 52.037 0.171 0.000 0.681 109 A CB 1.196 20.241 19.000 0.074 0.000 1.282 109 A HN 0.695 nan 8.150 nan 0.000 0.421 110 E N 0.761 121.050 120.200 0.148 0.000 2.392 110 E HA 0.225 4.575 4.350 0.000 0.000 0.256 110 E C -0.705 175.994 176.600 0.165 0.000 1.145 110 E CA -0.469 56.004 56.400 0.120 0.000 0.929 110 E CB 0.421 30.173 29.700 0.087 0.000 0.998 110 E HN 0.433 nan 8.360 nan 0.000 0.442 111 K N 1.755 122.236 120.400 0.135 0.000 2.504 111 K HA -0.115 4.205 4.320 0.000 0.000 0.278 111 K C -0.176 176.510 176.600 0.144 0.000 1.025 111 K CA 0.643 57.034 56.287 0.173 0.000 1.093 111 K CB 0.202 32.756 32.500 0.090 0.000 0.873 111 K HN 0.248 nan 8.250 nan 0.000 0.483 112 Q N 1.534 121.448 119.800 0.190 0.000 2.274 112 Q HA 0.377 4.717 4.340 0.000 0.000 0.260 112 Q C 0.386 176.417 176.000 0.051 0.000 0.974 112 Q CA -0.036 55.786 55.803 0.032 0.000 0.876 112 Q CB 1.830 30.453 28.738 -0.192 0.000 1.297 112 Q HN 0.664 nan 8.270 nan 0.000 0.446 113 A N 2.793 125.625 122.820 0.020 0.000 1.898 113 A HA -0.091 4.229 4.320 0.000 0.000 0.216 113 A C 0.423 178.026 177.584 0.031 0.000 1.181 113 A CA 1.254 53.307 52.037 0.028 0.000 0.620 113 A CB 0.047 19.056 19.000 0.015 0.000 0.819 113 A HN 0.575 nan 8.150 nan 0.000 0.442 114 Q N -1.880 117.924 119.800 0.008 0.000 2.339 114 Q HA 0.689 5.029 4.340 0.000 0.000 0.268 114 Q C 0.568 176.558 176.000 -0.018 0.000 1.027 114 Q CA 0.297 56.108 55.803 0.015 0.000 0.759 114 Q CB 1.508 30.252 28.738 0.009 0.000 1.244 114 Q HN 0.297 nan 8.270 nan 0.000 0.464 115 A N 3.795 126.649 122.820 0.056 0.000 1.859 115 A HA -0.259 4.061 4.320 0.000 0.000 0.218 115 A C 1.549 179.142 177.584 0.015 0.000 1.209 115 A CA 1.909 53.988 52.037 0.070 0.000 0.639 115 A CB -0.527 18.645 19.000 0.287 0.000 0.835 115 A HN 0.872 nan 8.150 nan 0.000 0.450 116 E N -0.563 119.712 120.200 0.125 0.000 2.172 116 E HA -0.329 4.021 4.350 0.000 0.000 0.213 116 E C 2.261 178.944 176.600 0.139 0.000 1.051 116 E CA 1.657 58.152 56.400 0.157 0.000 0.860 116 E CB -0.634 29.118 29.700 0.087 0.000 0.755 116 E HN 0.643 nan 8.360 nan 0.000 0.462 117 A N 1.099 123.927 122.820 0.013 0.000 2.076 117 A HA -0.082 4.238 4.320 0.000 0.000 0.220 117 A C 2.413 179.934 177.584 -0.104 0.000 1.160 117 A CA 1.833 53.853 52.037 -0.029 0.000 0.653 117 A CB -0.476 18.494 19.000 -0.050 0.000 0.801 117 A HN 0.306 nan 8.150 nan 0.000 0.455 118 A N -0.492 122.146 122.820 -0.303 0.000 1.927 118 A HA -0.152 4.168 4.320 0.000 0.000 0.220 118 A C 1.824 179.206 177.584 -0.336 0.000 1.185 118 A CA 1.709 53.444 52.037 -0.503 0.000 0.639 118 A CB -0.919 17.415 19.000 -1.110 0.000 0.820 118 A HN 0.536 nan 8.150 nan 0.000 0.451 119 F N -0.019 119.867 119.950 -0.106 0.000 2.408 119 F HA -0.145 4.382 4.527 0.000 0.000 0.300 119 F C 2.550 178.324 175.800 -0.044 0.000 1.090 119 F CA 1.522 59.493 58.000 -0.048 0.000 1.427 119 F CB -0.226 38.732 39.000 -0.070 0.000 1.070 119 F HN 0.343 nan 8.300 nan 0.000 0.549 120 Q N -0.524 119.322 119.800 0.078 0.000 2.402 120 Q HA 0.013 4.353 4.340 0.000 0.000 0.206 120 Q C 1.910 177.916 176.000 0.010 0.000 0.919 120 Q CA 1.091 56.918 55.803 0.040 0.000 0.923 120 Q CB 0.382 29.132 28.738 0.020 0.000 1.048 120 Q HN 0.492 nan 8.270 nan 0.000 0.515 121 V N -4.358 115.548 119.914 -0.013 0.000 3.604 121 V HA 0.445 4.565 4.120 0.000 0.000 0.277 121 V C 0.755 176.849 176.094 -0.001 0.000 1.399 121 V CA -0.147 62.145 62.300 -0.014 0.000 1.034 121 V CB 0.036 31.843 31.823 -0.026 0.000 0.824 121 V HN 0.050 nan 8.190 nan 0.000 0.439 122 A N 1.031 123.849 122.820 -0.004 0.000 2.511 122 A HA 0.486 4.806 4.320 0.000 0.000 0.242 122 A C 0.917 178.550 177.584 0.082 0.000 1.069 122 A CA 0.001 52.076 52.037 0.063 0.000 0.763 122 A CB 0.044 19.069 19.000 0.041 0.000 1.001 122 A HN 0.530 nan 8.150 nan 0.000 0.498 123 L N 0.884 122.183 121.223 0.127 0.000 2.610 123 L HA 0.245 4.585 4.340 0.000 0.000 0.232 123 L C 0.969 177.788 176.870 -0.084 0.000 1.149 123 L CA 0.874 55.730 54.840 0.026 0.000 0.872 123 L CB -0.774 41.292 42.059 0.011 0.000 0.992 123 L HN 0.843 nan 8.230 nan 0.000 0.447 124 A N -0.665 122.099 122.820 -0.094 0.000 2.594 124 A HA 0.668 4.988 4.320 0.000 0.000 0.296 124 A C -1.370 176.175 177.584 -0.064 0.000 1.056 124 A CA -0.419 51.463 52.037 -0.257 0.000 0.693 124 A CB 1.590 20.140 19.000 -0.750 0.000 1.278 124 A HN -0.210 nan 8.150 nan 0.000 0.408 125 V N 0.708 120.621 119.914 -0.002 0.000 2.733 125 V HA 0.712 4.832 4.120 0.000 0.000 0.306 125 V C 0.339 176.509 176.094 0.127 0.000 1.084 125 V CA -0.199 62.181 62.300 0.133 0.000 0.905 125 V CB 1.802 33.753 31.823 0.212 0.000 1.010 125 V HN 1.771 nan 8.190 nan 0.000 0.424 126 A N 2.821 125.751 122.820 0.182 0.000 2.309 126 A HA 0.655 4.975 4.320 0.000 0.000 0.290 126 A C -0.442 177.248 177.584 0.176 0.000 1.206 126 A CA -0.045 52.092 52.037 0.167 0.000 0.850 126 A CB 0.263 19.381 19.000 0.197 0.000 1.118 126 A HN 0.785 nan 8.150 nan 0.000 0.523 127 D N 2.162 122.640 120.400 0.130 0.000 2.620 127 D HA 0.229 4.870 4.640 0.000 0.000 0.252 127 D C 1.183 177.540 176.300 0.094 0.000 1.207 127 D CA 0.202 54.269 54.000 0.112 0.000 0.884 127 D CB 1.640 42.488 40.800 0.079 0.000 1.262 127 D HN 0.404 nan 8.370 nan 0.000 0.552 128 S N 1.844 117.604 115.700 0.100 0.000 2.465 128 S HA -0.189 4.281 4.470 0.000 0.000 0.241 128 S C 1.599 176.237 174.600 0.063 0.000 1.000 128 S CA 1.359 59.611 58.200 0.086 0.000 0.964 128 S CB -0.290 62.961 63.200 0.086 0.000 0.763 128 S HN 0.386 nan 8.310 nan 0.000 0.512 129 S N 0.456 116.189 115.700 0.054 0.000 2.528 129 S HA 0.217 4.687 4.470 0.000 0.000 0.219 129 S C 0.740 175.358 174.600 0.030 0.000 0.985 129 S CA -0.420 57.803 58.200 0.039 0.000 0.914 129 S CB -0.127 63.093 63.200 0.032 0.000 0.776 129 S HN 0.293 nan 8.310 nan 0.000 0.526 130 K N 1.452 121.872 120.400 0.034 0.000 2.117 130 K HA 0.330 4.650 4.320 0.000 0.000 0.240 130 K C 1.025 177.637 176.600 0.021 0.000 1.031 130 K CA -0.549 55.752 56.287 0.024 0.000 0.909 130 K CB 0.304 32.819 32.500 0.025 0.000 1.097 130 K HN 0.031 nan 8.250 nan 0.000 0.492 131 E N 0.379 120.585 120.200 0.010 0.000 2.072 131 E HA -0.055 4.295 4.350 0.000 0.000 0.191 131 E C 0.172 176.773 176.600 0.003 0.000 0.985 131 E CA 0.961 57.364 56.400 0.004 0.000 0.801 131 E CB 0.177 29.874 29.700 -0.004 0.000 0.750 131 E HN 0.197 nan 8.360 nan 0.000 0.452 132 V N 2.113 122.029 119.914 0.003 0.000 2.313 132 V HA 0.128 4.248 4.120 0.000 0.000 0.278 132 V C 0.186 176.298 176.094 0.029 0.000 1.017 132 V CA -0.408 61.893 62.300 0.001 0.000 0.823 132 V CB 1.683 33.497 31.823 -0.015 0.000 1.010 132 V HN -0.183 nan 8.190 nan 0.000 0.443 133 V N 4.981 124.927 119.914 0.054 0.000 2.071 133 V HA 0.675 4.795 4.120 0.000 0.000 0.254 133 V C 0.650 176.830 176.094 0.144 0.000 1.456 133 V CA 0.367 62.727 62.300 0.101 0.000 1.383 133 V CB -0.332 31.566 31.823 0.126 0.000 1.433 133 V HN 0.972 nan 8.190 nan 0.000 0.499 134 A N 2.473 125.359 122.820 0.110 0.000 2.609 134 A HA 0.972 5.292 4.320 0.000 0.000 0.291 134 A C -0.738 176.894 177.584 0.080 0.000 1.096 134 A CA -0.232 51.891 52.037 0.143 0.000 0.684 134 A CB 1.883 20.945 19.000 0.103 0.000 1.282 134 A HN 0.978 nan 8.150 nan 0.000 0.412 135 A N 0.667 123.539 122.820 0.087 0.000 2.375 135 A HA 0.645 4.965 4.320 0.000 0.000 0.291 135 A C -0.723 176.775 177.584 -0.144 0.000 1.160 135 A CA -0.321 51.675 52.037 -0.068 0.000 0.747 135 A CB 0.598 19.596 19.000 -0.005 0.000 1.170 135 A HN 1.487 nan 8.150 nan 0.000 0.458 136 M N 3.418 122.879 119.600 -0.231 0.000 2.055 136 M HA 0.517 4.997 4.480 0.000 0.000 0.347 136 M C -1.903 174.238 176.300 -0.265 0.000 1.123 136 M CA -0.525 54.694 55.300 -0.135 0.000 1.035 136 M CB -0.267 32.292 32.600 -0.067 0.000 1.484 136 M HN 0.484 nan 8.290 nan 0.000 0.428 137 Y N 4.349 124.680 120.300 0.053 0.000 2.600 137 Y HA 0.247 4.797 4.550 0.000 0.000 0.351 137 Y C 1.577 177.462 175.900 -0.024 0.000 1.042 137 Y CA -0.100 57.997 58.100 -0.005 0.000 1.333 137 Y CB -0.053 38.431 38.460 0.040 0.000 1.172 137 Y HN 0.724 nan 8.280 nan 0.000 0.517 138 T N 0.575 115.135 114.554 0.009 0.000 2.777 138 T HA -0.137 4.213 4.350 0.000 0.000 0.266 138 T C 0.851 175.547 174.700 -0.007 0.000 1.040 138 T CA 1.859 63.957 62.100 -0.003 0.000 1.141 138 T CB 0.023 68.869 68.868 -0.036 0.000 0.868 138 T HN 0.637 nan 8.240 nan 0.000 0.444 139 D N -0.769 119.606 120.400 -0.041 0.000 2.510 139 D HA 0.328 4.968 4.640 0.000 0.000 0.234 139 D C 2.002 178.220 176.300 -0.136 0.000 1.178 139 D CA 0.345 54.312 54.000 -0.057 0.000 0.816 139 D CB 0.138 40.909 40.800 -0.049 0.000 1.143 139 D HN 0.273 nan 8.370 nan 0.000 0.526 140 A N 0.846 123.508 122.820 -0.264 0.000 1.940 140 A HA -0.197 4.123 4.320 0.000 0.000 0.221 140 A C 1.376 178.488 177.584 -0.786 0.000 1.190 140 A CA 1.512 53.179 52.037 -0.615 0.000 0.647 140 A CB -0.738 17.694 19.000 -0.946 0.000 0.821 140 A HN 0.258 nan 8.150 nan 0.000 0.457 141 F N -1.810 118.172 119.950 0.054 0.000 2.729 141 F HA 0.302 4.829 4.527 0.000 0.000 0.315 141 F C 0.741 176.572 175.800 0.053 0.000 1.102 141 F CA -0.657 57.363 58.000 0.034 0.000 1.204 141 F CB 0.261 39.267 39.000 0.011 0.000 1.052 141 F HN -0.002 nan 8.300 nan 0.000 0.551 142 R N 1.206 121.779 120.500 0.121 0.000 2.522 142 R HA 0.348 4.688 4.340 0.000 0.000 0.284 142 R C 1.272 177.635 176.300 0.107 0.000 1.032 142 R CA 1.450 57.614 56.100 0.107 0.000 1.049 142 R CB 0.216 30.542 30.300 0.044 0.000 0.956 142 R HN 0.521 nan 8.270 nan 0.000 0.422 143 G N 2.289 111.166 108.800 0.128 0.000 2.317 143 G HA2 -0.325 3.635 3.960 0.000 0.000 0.227 143 G HA3 -0.325 3.635 3.960 0.000 0.000 0.227 143 G C 0.285 175.251 174.900 0.110 0.000 1.042 143 G CA 0.067 45.232 45.100 0.108 0.000 0.623 143 G HN 0.957 nan 8.290 nan 0.000 0.509 144 A N 0.138 123.037 122.820 0.132 0.000 2.307 144 A HA 0.714 5.034 4.320 0.000 0.000 0.271 144 A C 0.966 178.611 177.584 0.102 0.000 1.188 144 A CA 1.810 53.918 52.037 0.118 0.000 0.810 144 A CB -0.009 19.087 19.000 0.159 0.000 1.123 144 A HN 2.055 nan 8.150 nan 0.000 0.509 145 T N -2.452 112.142 114.554 0.067 0.000 2.901 145 T HA 0.619 4.969 4.350 0.000 0.000 0.293 145 T C -0.086 174.626 174.700 0.019 0.000 1.084 145 T CA -0.823 61.303 62.100 0.042 0.000 1.008 145 T CB 0.396 69.272 68.868 0.012 0.000 1.170 145 T HN 0.524 nan 8.240 nan 0.000 0.509 146 L N 1.264 122.483 121.223 -0.006 0.000 2.483 146 L HA 0.386 4.726 4.340 0.000 0.000 0.277 146 L C 2.035 178.879 176.870 -0.043 0.000 1.248 146 L CA 1.050 55.875 54.840 -0.026 0.000 0.825 146 L CB -0.556 41.447 42.059 -0.092 0.000 1.096 146 L HN 1.249 nan 8.230 nan 0.000 0.512 147 G N 0.076 108.844 108.800 -0.054 0.000 2.640 147 G HA2 -0.346 3.614 3.960 0.000 0.000 0.226 147 G HA3 -0.346 3.614 3.960 0.000 0.000 0.226 147 G C 0.718 175.590 174.900 -0.047 0.000 1.222 147 G CA 0.479 45.542 45.100 -0.061 0.000 0.729 147 G HN 0.698 nan 8.290 nan 0.000 0.516 148 D N 1.020 121.400 120.400 -0.033 0.000 2.178 148 D HA 0.048 4.688 4.640 0.000 0.000 0.201 148 D C 2.592 178.858 176.300 -0.058 0.000 0.980 148 D CA 1.076 55.060 54.000 -0.026 0.000 0.842 148 D CB -0.259 40.543 40.800 0.002 0.000 0.948 148 D HN 0.506 nan 8.370 nan 0.000 0.472 149 L N 0.051 121.230 121.223 -0.075 0.000 2.265 149 L HA -0.118 4.222 4.340 0.000 0.000 0.215 149 L C 2.053 178.869 176.870 -0.091 0.000 1.117 149 L CA 0.514 55.280 54.840 -0.124 0.000 0.782 149 L CB -0.372 41.649 42.059 -0.063 0.000 0.914 149 L HN 0.140 nan 8.230 nan 0.000 0.441 150 L N -0.244 120.939 121.223 -0.065 0.000 2.201 150 L HA -0.133 4.207 4.340 0.000 0.000 0.212 150 L C 1.814 178.648 176.870 -0.060 0.000 1.105 150 L CA 0.763 55.566 54.840 -0.062 0.000 0.775 150 L CB -0.388 41.633 42.059 -0.063 0.000 0.913 150 L HN 0.363 nan 8.230 nan 0.000 0.440 151 N N -0.274 118.393 118.700 -0.055 0.000 2.398 151 N HA 0.146 4.886 4.740 0.000 0.000 0.188 151 N C 0.435 175.920 175.510 -0.041 0.000 1.122 151 N CA 0.392 53.419 53.050 -0.038 0.000 0.866 151 N CB 0.383 38.858 38.487 -0.020 0.000 0.970 151 N HN 0.274 nan 8.380 nan 0.000 0.462 152 L N 0.231 121.405 121.223 -0.081 0.000 2.416 152 L HA 0.364 4.704 4.340 0.000 0.000 0.263 152 L C 0.429 177.231 176.870 -0.113 0.000 1.065 152 L CA -0.632 54.150 54.840 -0.096 0.000 0.798 152 L CB 0.839 42.766 42.059 -0.220 0.000 1.267 152 L HN -0.099 nan 8.230 nan 0.000 0.467 153 Q N 0.511 120.234 119.800 -0.128 0.000 2.501 153 Q HA 0.544 4.884 4.340 0.000 0.000 0.288 153 Q C -1.403 174.399 176.000 -0.330 0.000 1.051 153 Q CA -0.702 54.934 55.803 -0.278 0.000 0.788 153 Q CB 3.281 31.733 28.738 -0.476 0.000 1.469 153 Q HN 0.456 nan 8.270 nan 0.000 0.416 154 I N 2.128 122.462 120.570 -0.394 0.000 2.359 154 I HA 0.282 4.452 4.170 0.000 0.000 0.284 154 I C -1.124 174.792 176.117 -0.335 0.000 1.018 154 I CA -0.567 60.582 61.300 -0.253 0.000 1.173 154 I CB 0.511 38.424 38.000 -0.144 0.000 1.326 154 I HN 0.435 nan 8.210 nan 0.000 0.462 155 Y N 6.411 126.686 120.300 -0.042 0.000 2.316 155 Y HA 0.450 5.000 4.550 0.000 0.000 0.331 155 Y C -0.143 175.867 175.900 0.182 0.000 1.083 155 Y CA -0.581 57.538 58.100 0.030 0.000 1.206 155 Y CB 1.097 39.503 38.460 -0.090 0.000 1.195 155 Y HN 0.382 nan 8.280 nan 0.000 0.497 156 L N 5.605 127.047 121.223 0.364 0.000 2.406 156 L HA 0.455 4.795 4.340 0.000 0.000 0.272 156 L C -1.693 175.403 176.870 0.377 0.000 0.980 156 L CA -1.141 53.910 54.840 0.352 0.000 0.831 156 L CB 0.882 43.037 42.059 0.160 0.000 1.253 156 L HN 0.603 nan 8.230 nan 0.000 0.406 157 Y N 4.586 125.024 120.300 0.231 0.000 2.509 157 Y HA 0.882 5.432 4.550 0.000 0.000 0.341 157 Y C -0.876 175.029 175.900 0.009 0.000 1.038 157 Y CA -0.407 57.725 58.100 0.054 0.000 1.089 157 Y CB 1.974 40.318 38.460 -0.192 0.000 1.241 157 Y HN 0.834 nan 8.280 nan 0.000 0.468 158 A N 2.115 124.414 122.820 -0.868 0.000 2.455 158 A HA 0.432 4.752 4.320 0.000 0.000 0.300 158 A C 0.109 177.136 177.584 -0.928 0.000 1.040 158 A CA -0.170 51.506 52.037 -0.602 0.000 0.697 158 A CB 0.968 19.806 19.000 -0.269 0.000 1.265 158 A HN 1.050 nan 8.150 nan 0.000 0.407 159 S N 0.959 116.392 115.700 -0.445 0.000 2.489 159 S HA 0.099 4.569 4.470 0.000 0.000 0.228 159 S C 0.389 174.898 174.600 -0.153 0.000 0.995 159 S CA 0.970 59.041 58.200 -0.215 0.000 0.934 159 S CB -0.172 63.053 63.200 0.042 0.000 0.771 159 S HN 0.737 nan 8.310 nan 0.000 0.522 160 E N 0.075 120.187 120.200 -0.146 0.000 2.410 160 E HA 0.674 5.024 4.350 0.000 0.000 0.269 160 E C -1.091 175.451 176.600 -0.097 0.000 0.937 160 E CA -1.151 55.194 56.400 -0.092 0.000 0.793 160 E CB 1.812 31.482 29.700 -0.049 0.000 1.314 160 E HN 0.244 nan 8.360 nan 0.000 0.447 161 A N 0.924 123.705 122.820 -0.066 0.000 2.511 161 A HA 0.334 4.654 4.320 0.000 0.000 0.242 161 A C -0.336 177.221 177.584 -0.046 0.000 1.069 161 A CA 0.010 52.013 52.037 -0.055 0.000 0.763 161 A CB 0.073 19.051 19.000 -0.037 0.000 1.001 161 A HN 0.240 nan 8.150 nan 0.000 0.498 162 V N 5.808 125.695 119.914 -0.045 0.000 2.569 162 V HA 0.311 4.431 4.120 0.000 0.000 0.301 162 V C -2.304 173.776 176.094 -0.023 0.000 1.044 162 V CA -1.363 60.917 62.300 -0.032 0.000 0.874 162 V CB 1.849 33.651 31.823 -0.035 0.000 1.002 162 V HN 0.820 nan 8.190 nan 0.000 0.424 163 P HA 0.131 nan 4.420 nan 0.000 0.270 163 P C -0.241 177.051 177.300 -0.012 0.000 1.221 163 P CA 0.219 63.312 63.100 -0.012 0.000 0.788 163 P CB 0.495 32.191 31.700 -0.008 0.000 0.904 164 A N 2.080 124.893 122.820 -0.012 0.000 2.332 164 A HA 0.289 4.609 4.320 0.000 0.000 0.258 164 A C 0.681 178.257 177.584 -0.013 0.000 1.087 164 A CA -0.057 51.972 52.037 -0.013 0.000 0.802 164 A CB -0.170 18.823 19.000 -0.012 0.000 1.042 164 A HN 0.617 nan 8.150 nan 0.000 0.489 165 K N -1.476 118.914 120.400 -0.017 0.000 3.529 165 K HA -0.255 4.065 4.320 0.000 0.000 0.313 165 K C 1.020 177.612 176.600 -0.014 0.000 1.316 165 K CA 1.574 57.850 56.287 -0.018 0.000 0.988 165 K CB -2.400 30.092 32.500 -0.013 0.000 1.252 165 K HN 1.264 nan 8.250 nan 0.000 0.438 166 A N 0.513 123.327 122.820 -0.010 0.000 2.206 166 A HA 0.259 4.579 4.320 0.000 0.000 0.211 166 A C 0.641 178.225 177.584 0.000 0.000 1.158 166 A CA 0.800 52.836 52.037 -0.002 0.000 0.761 166 A CB 0.494 19.493 19.000 -0.001 0.000 0.801 166 A HN 0.039 nan 8.150 nan 0.000 0.473 167 V N 0.431 120.338 119.914 -0.013 0.000 2.612 167 V HA 0.320 4.440 4.120 0.000 0.000 0.301 167 V C -0.949 175.108 176.094 -0.062 0.000 1.059 167 V CA -0.606 61.684 62.300 -0.017 0.000 0.886 167 V CB 1.952 33.774 31.823 -0.003 0.000 1.007 167 V HN 0.007 nan 8.190 nan 0.000 0.426 168 V N 5.513 125.367 119.914 -0.100 0.000 2.435 168 V HA 0.478 4.598 4.120 0.000 0.000 0.290 168 V C -0.132 175.747 176.094 -0.357 0.000 1.030 168 V CA -0.668 61.488 62.300 -0.240 0.000 0.881 168 V CB 1.934 33.579 31.823 -0.297 0.000 0.983 168 V HN 0.581 nan 8.190 nan 0.000 0.445 169 V N 5.210 124.899 119.914 -0.375 0.000 2.333 169 V HA 0.344 4.464 4.120 0.000 0.000 0.274 169 V C 0.012 175.767 176.094 -0.565 0.000 1.028 169 V CA -0.625 61.460 62.300 -0.359 0.000 0.851 169 V CB 0.492 32.204 31.823 -0.186 0.000 1.000 169 V HN 0.784 nan 8.190 nan 0.000 0.456 170 H N 4.836 123.529 119.070 -0.628 0.000 2.580 170 H HA 0.471 5.027 4.556 0.000 0.000 0.322 170 H C -0.664 174.323 175.328 -0.568 0.000 1.082 170 H CA -0.461 55.115 56.048 -0.786 0.000 1.383 170 H CB 2.217 30.946 29.762 -1.722 0.000 1.450 170 H HN 0.360 nan 8.280 nan 0.000 0.505 171 L N 3.195 124.142 121.223 -0.460 0.000 2.385 171 L HA 0.282 4.622 4.340 0.000 0.000 0.273 171 L C -0.512 176.043 176.870 -0.526 0.000 0.990 171 L CA -0.342 54.177 54.840 -0.534 0.000 0.821 171 L CB 1.703 43.232 42.059 -0.883 0.000 1.279 171 L HN 0.608 nan 8.230 nan 0.000 0.412 172 E N 4.268 124.322 120.200 -0.243 0.000 2.216 172 E HA 0.514 4.864 4.350 0.000 0.000 0.260 172 E C -1.438 175.120 176.600 -0.071 0.000 0.880 172 E CA -0.650 55.681 56.400 -0.115 0.000 0.765 172 E CB 2.384 32.129 29.700 0.075 0.000 1.174 172 E HN 0.313 nan 8.360 nan 0.000 0.417 173 V N 2.918 122.806 119.914 -0.043 0.000 2.384 173 V HA 0.191 4.311 4.120 0.000 0.000 0.287 173 V C 0.057 176.227 176.094 0.127 0.000 1.020 173 V CA -0.759 61.595 62.300 0.091 0.000 0.850 173 V CB 1.452 33.397 31.823 0.203 0.000 0.987 173 V HN 0.664 nan 8.190 nan 0.000 0.436 174 E N 5.409 125.676 120.200 0.112 0.000 2.194 174 E HA 0.472 4.822 4.350 0.000 0.000 0.284 174 E C -0.793 175.944 176.600 0.229 0.000 1.035 174 E CA -0.339 56.106 56.400 0.076 0.000 0.836 174 E CB 0.649 30.382 29.700 0.056 0.000 1.070 174 E HN 0.975 nan 8.360 nan 0.000 0.401 175 H N 0.221 119.490 119.070 0.332 0.000 2.990 175 H HA 0.383 4.939 4.556 0.000 0.000 0.343 175 H C -1.062 174.311 175.328 0.075 0.000 1.270 175 H CA -0.998 55.237 56.048 0.311 0.000 1.118 175 H CB 0.226 30.079 29.762 0.151 0.000 1.861 175 H HN 0.158 nan 8.280 nan 0.000 0.544 176 V N 1.496 121.345 119.914 -0.109 0.000 2.673 176 V HA 0.025 4.145 4.120 0.000 0.000 0.303 176 V C 1.073 177.151 176.094 -0.026 0.000 1.046 176 V CA -0.025 61.952 62.300 -0.538 0.000 1.126 176 V CB 0.133 31.671 31.823 -0.476 0.000 0.934 176 V HN 0.712 nan 8.190 nan 0.000 0.487 177 R N 6.677 127.106 120.500 -0.118 0.000 2.458 177 R HA 0.137 4.477 4.340 0.000 0.000 0.303 177 R C -2.005 174.228 176.300 -0.112 0.000 1.013 177 R CA -1.119 54.962 56.100 -0.032 0.000 1.026 177 R CB 0.409 30.680 30.300 -0.048 0.000 0.948 177 R HN 0.575 nan 8.270 nan 0.000 0.417 178 P HA -0.008 nan 4.420 nan 0.000 0.269 178 P C -0.759 176.256 177.300 -0.475 0.000 1.215 178 P CA -0.106 62.864 63.100 -0.216 0.000 0.780 178 P CB 0.751 32.365 31.700 -0.144 0.000 0.898 179 T N -0.571 113.719 114.554 -0.440 0.000 2.928 179 T HA 0.647 4.997 4.350 0.000 0.000 0.284 179 T C 0.005 174.374 174.700 -0.552 0.000 1.008 179 T CA -0.517 61.219 62.100 -0.606 0.000 1.057 179 T CB 0.337 69.053 68.868 -0.254 0.000 1.018 179 T HN 0.235 nan 8.240 nan 0.000 0.493 180 F N -0.769 119.178 119.950 -0.004 0.000 2.523 180 F HA 0.596 5.123 4.527 0.000 0.000 0.329 180 F C 0.260 176.052 175.800 -0.014 0.000 1.061 180 F CA -2.084 55.908 58.000 -0.013 0.000 0.967 180 F CB 0.200 39.184 39.000 -0.025 0.000 1.218 180 F HN 0.388 nan 8.300 nan 0.000 0.480 181 D N 0.834 121.353 120.400 0.198 0.000 2.390 181 D HA 0.095 4.735 4.640 0.000 0.000 0.249 181 D C -0.075 176.243 176.300 0.030 0.000 1.144 181 D CA 0.416 54.484 54.000 0.113 0.000 0.880 181 D CB 0.805 41.644 40.800 0.065 0.000 1.182 181 D HN 0.521 nan 8.370 nan 0.000 0.451 182 D N 2.493 122.892 120.400 -0.002 0.000 2.469 182 D HA 0.072 4.712 4.640 0.000 0.000 0.213 182 D C -0.318 175.615 176.300 -0.612 0.000 1.135 182 D CA 0.042 53.857 54.000 -0.310 0.000 0.834 182 D CB 0.450 41.019 40.800 -0.385 0.000 1.009 182 D HN 0.249 nan 8.370 nan 0.000 0.507 183 F N -0.154 119.738 119.950 -0.097 0.000 2.563 183 F HA 0.409 4.936 4.527 0.000 0.000 0.316 183 F C 0.359 176.099 175.800 -0.099 0.000 1.076 183 F CA -1.107 56.853 58.000 -0.067 0.000 0.921 183 F CB 1.264 40.275 39.000 0.018 0.000 1.209 183 F HN -0.317 nan 8.300 nan 0.000 0.462 184 F N 0.282 120.362 119.950 0.217 0.000 2.368 184 F HA 0.337 4.864 4.527 0.000 0.000 0.308 184 F C 1.067 176.962 175.800 0.158 0.000 1.198 184 F CA -0.207 57.882 58.000 0.148 0.000 1.130 184 F CB 0.663 39.738 39.000 0.125 0.000 1.300 184 F HN 0.284 nan 8.300 nan 0.000 0.537 185 T N 3.244 118.015 114.554 0.361 0.000 2.919 185 T HA 0.126 4.476 4.350 0.000 0.000 0.302 185 T C -2.239 172.586 174.700 0.208 0.000 1.031 185 T CA -0.859 61.368 62.100 0.212 0.000 1.127 185 T CB 0.413 69.370 68.868 0.147 0.000 0.952 185 T HN 0.237 nan 8.240 nan 0.000 0.540 186 P HA 0.132 nan 4.420 nan 0.000 0.263 186 P C 0.239 177.607 177.300 0.114 0.000 1.601 186 P CA -0.206 62.984 63.100 0.151 0.000 1.161 186 P CB -0.233 31.524 31.700 0.095 0.000 1.730 187 V N 0.702 120.692 119.914 0.126 0.000 3.095 187 V HA 0.394 4.514 4.120 0.000 0.000 0.388 187 V C -0.397 175.517 176.094 -0.301 0.000 1.286 187 V CA -0.180 62.074 62.300 -0.076 0.000 1.406 187 V CB -1.762 29.963 31.823 -0.163 0.000 1.363 187 V HN 0.180 nan 8.190 nan 0.000 0.532 188 Y N 0.426 120.732 120.300 0.010 0.000 3.141 188 Y HA 0.861 5.412 4.550 0.000 0.000 0.290 188 Y C 0.119 176.023 175.900 0.007 0.000 1.817 188 Y CA -1.320 56.783 58.100 0.005 0.000 1.067 188 Y CB 1.081 39.544 38.460 0.004 0.000 1.645 188 Y HN 0.345 nan 8.280 nan 0.000 0.470 189 R N 0.000 120.643 120.500 0.239 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.172 56.100 0.119 0.000 0.921 189 R CB 0.000 30.348 30.300 0.080 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535