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_L 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 52.032 52.037 -0.009 0.000 0.836 36 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 37 A N 0.178 122.992 122.820 -0.011 0.000 2.876 37 A HA 0.687 5.007 4.320 0.000 0.000 0.309 37 A C -0.052 177.524 177.584 -0.014 0.000 1.168 37 A CA 0.379 52.408 52.037 -0.013 0.000 0.762 37 A CB 0.188 19.181 19.000 -0.012 0.000 1.262 37 A HN 2.377 nan 8.150 nan 0.000 0.435 38 G N 1.957 110.748 108.800 -0.015 0.000 3.113 38 G HA2 0.456 4.416 3.960 0.000 0.000 0.301 38 G HA3 0.456 4.416 3.960 0.000 0.000 0.301 38 G C -0.106 174.782 174.900 -0.019 0.000 1.606 38 G CA -0.353 44.737 45.100 -0.016 0.000 1.060 38 G HN 0.591 nan 8.290 nan 0.000 0.540 39 Q N 1.708 121.494 119.800 -0.023 0.000 2.286 39 Q HA 0.189 4.529 4.340 0.000 0.000 0.281 39 Q C 0.792 176.773 176.000 -0.031 0.000 0.897 39 Q CA -0.452 55.334 55.803 -0.027 0.000 1.023 39 Q CB 0.695 29.416 28.738 -0.030 0.000 1.151 39 Q HN 0.441 nan 8.270 nan 0.000 0.445 40 G N 0.902 109.685 108.800 -0.027 0.000 3.496 40 G HA2 0.164 4.124 3.960 0.000 0.000 0.273 40 G HA3 0.164 4.124 3.960 0.000 0.000 0.273 40 G C -0.166 174.717 174.900 -0.028 0.000 1.279 40 G CA -0.366 44.716 45.100 -0.029 0.000 1.041 40 G HN 0.133 nan 8.290 nan 0.000 0.539 41 K N -0.107 120.275 120.400 -0.030 0.000 2.375 41 K HA 0.697 5.017 4.320 0.000 0.000 0.249 41 K C -0.322 176.257 176.600 -0.036 0.000 0.942 41 K CA -0.736 55.534 56.287 -0.028 0.000 0.806 41 K CB 2.549 35.035 32.500 -0.023 0.000 1.227 41 K HN 0.084 nan 8.250 nan 0.000 0.430 42 A N 1.583 124.382 122.820 -0.035 0.000 2.252 42 A HA 0.499 4.819 4.320 0.000 0.000 0.305 42 A C -0.533 177.031 177.584 -0.034 0.000 1.097 42 A CA -0.630 51.382 52.037 -0.042 0.000 0.849 42 A CB 0.360 19.335 19.000 -0.042 0.000 1.142 42 A HN 0.743 nan 8.150 nan 0.000 0.499 43 I N 0.219 120.767 120.570 -0.036 0.000 2.452 43 I HA 0.309 4.479 4.170 0.000 0.000 0.287 43 I C 0.292 176.396 176.117 -0.021 0.000 1.079 43 I CA 0.043 61.325 61.300 -0.029 0.000 1.387 43 I CB 0.207 38.188 38.000 -0.032 0.000 1.404 43 I HN 0.569 nan 8.210 nan 0.000 0.522 44 K N 6.539 126.928 120.400 -0.018 0.000 2.174 44 K HA 0.695 5.015 4.320 0.000 0.000 0.275 44 K C -0.169 176.422 176.600 -0.015 0.000 1.015 44 K CA -0.589 55.691 56.287 -0.011 0.000 0.933 44 K CB 1.036 33.532 32.500 -0.006 0.000 1.025 44 K HN 0.856 nan 8.250 nan 0.000 0.463 45 A N 4.232 127.050 122.820 -0.005 0.000 2.448 45 A HA 0.201 4.521 4.320 0.000 0.000 0.239 45 A C 0.467 178.046 177.584 -0.009 0.000 1.080 45 A CA -0.398 51.634 52.037 -0.008 0.000 0.779 45 A CB -0.225 18.791 19.000 0.027 0.000 1.026 45 A HN 0.827 nan 8.150 nan 0.000 0.499 46 I N -0.834 119.703 120.570 -0.055 0.000 2.764 46 I HA 0.588 4.758 4.170 0.000 0.000 0.294 46 I C 0.718 176.893 176.117 0.097 0.000 1.045 46 I CA -0.696 60.579 61.300 -0.041 0.000 1.340 46 I CB 0.896 38.789 38.000 -0.178 0.000 1.436 46 I HN 0.738 nan 8.210 nan 0.000 0.567 47 A N 3.675 126.558 122.820 0.104 0.000 2.580 47 A HA 0.355 4.675 4.320 0.000 0.000 0.244 47 A C 1.400 179.131 177.584 0.245 0.000 1.045 47 A CA 0.717 52.837 52.037 0.139 0.000 0.761 47 A CB -1.036 18.021 19.000 0.096 0.000 0.962 47 A HN 1.839 nan 8.150 nan 0.000 0.512 48 G N 0.903 109.806 108.800 0.171 0.000 2.225 48 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 48 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 48 G C 0.014 174.933 174.900 0.031 0.000 0.988 48 G CA 0.729 45.884 45.100 0.093 0.000 0.625 48 G HN 0.904 nan 8.290 nan 0.000 0.527 49 Y N 1.171 121.479 120.300 0.013 0.000 2.567 49 Y HA 0.718 5.268 4.550 0.000 0.000 0.333 49 Y C 0.778 176.654 175.900 -0.040 0.000 1.106 49 Y CA -0.493 57.603 58.100 -0.007 0.000 1.157 49 Y CB 2.136 40.590 38.460 -0.009 0.000 1.277 49 Y HN 0.529 nan 8.280 nan 0.000 0.490 50 S N 0.258 115.985 115.700 0.046 0.000 2.697 50 S HA 0.794 5.264 4.470 0.000 0.000 0.289 50 S C -1.349 173.146 174.600 -0.175 0.000 1.149 50 S CA -0.921 57.256 58.200 -0.038 0.000 0.850 50 S CB 1.582 64.769 63.200 -0.021 0.000 1.151 50 S HN 0.470 nan 8.310 nan 0.000 0.491 51 I N 1.748 122.263 120.570 -0.092 0.000 2.389 51 I HA 0.375 4.545 4.170 0.000 0.000 0.288 51 I C -0.470 175.660 176.117 0.022 0.000 0.999 51 I CA -0.454 60.806 61.300 -0.066 0.000 1.129 51 I CB 2.008 40.011 38.000 0.005 0.000 1.288 51 I HN 0.559 nan 8.210 nan 0.000 0.444 52 S N 6.370 122.127 115.700 0.095 0.000 2.480 52 S HA 0.482 4.952 4.470 0.000 0.000 0.286 52 S C -0.437 174.354 174.600 0.319 0.000 1.180 52 S CA -0.781 57.602 58.200 0.306 0.000 1.075 52 S CB 0.948 64.481 63.200 0.555 0.000 0.996 52 S HN 0.437 nan 8.310 nan 0.000 0.487 53 K N 2.193 122.783 120.400 0.316 0.000 2.324 53 K HA 0.661 4.981 4.320 0.000 0.000 0.253 53 K C -1.077 175.756 176.600 0.390 0.000 0.932 53 K CA -0.796 55.628 56.287 0.229 0.000 0.799 53 K CB 1.981 34.587 32.500 0.177 0.000 1.154 53 K HN 0.758 nan 8.250 nan 0.000 0.425 54 W N 1.020 122.360 121.300 0.066 0.000 3.005 54 W HA 0.398 5.058 4.660 0.000 0.000 0.343 54 W C -1.347 175.148 176.519 -0.039 0.000 1.243 54 W CA -0.800 56.559 57.345 0.024 0.000 1.186 54 W CB 0.578 30.042 29.460 0.008 0.000 1.453 54 W HN 0.633 nan 8.180 nan 0.000 0.575 55 E N 1.470 121.779 120.200 0.181 0.000 2.404 55 E HA 0.884 5.234 4.350 0.000 0.000 0.264 55 E C -1.368 175.239 176.600 0.012 0.000 0.946 55 E CA -1.593 54.739 56.400 -0.112 0.000 0.806 55 E CB 2.209 31.711 29.700 -0.331 0.000 1.334 55 E HN 0.966 nan 8.360 nan 0.000 0.429 56 A N 0.627 123.369 122.820 -0.130 0.000 2.513 56 A HA 0.470 4.790 4.320 0.000 0.000 0.296 56 A C -1.015 176.499 177.584 -0.117 0.000 1.052 56 A CA -0.658 51.340 52.037 -0.066 0.000 0.714 56 A CB 1.995 20.979 19.000 -0.026 0.000 1.279 56 A HN 0.375 nan 8.150 nan 0.000 0.397 57 S N 0.990 116.642 115.700 -0.080 0.000 2.562 57 S HA 0.594 5.064 4.470 0.000 0.000 0.275 57 S C 0.894 175.461 174.600 -0.056 0.000 1.281 57 S CA 0.290 58.445 58.200 -0.076 0.000 1.045 57 S CB 0.443 63.611 63.200 -0.053 0.000 0.962 57 S HN 1.707 nan 8.310 nan 0.000 0.503 58 S N 3.602 119.271 115.700 -0.051 0.000 2.624 58 S HA 0.391 4.861 4.470 0.000 0.000 0.263 58 S C -0.632 173.953 174.600 -0.025 0.000 1.287 58 S CA -0.627 57.553 58.200 -0.034 0.000 0.990 58 S CB 0.437 63.622 63.200 -0.025 0.000 0.950 58 S HN 0.705 nan 8.310 nan 0.000 0.561 59 D N 0.442 120.831 120.400 -0.019 0.000 2.299 59 D HA 0.542 5.182 4.640 0.000 0.000 0.243 59 D C 0.194 176.486 176.300 -0.013 0.000 0.982 59 D CA -0.339 53.652 54.000 -0.015 0.000 0.924 59 D CB 1.694 42.486 40.800 -0.013 0.000 1.238 59 D HN 0.868 nan 8.370 nan 0.000 0.484 60 A N 1.142 123.954 122.820 -0.013 0.000 2.586 60 A HA 0.217 4.537 4.320 0.000 0.000 0.231 60 A C 0.103 177.678 177.584 -0.016 0.000 1.055 60 A CA 0.397 52.425 52.037 -0.014 0.000 0.756 60 A CB 0.042 19.035 19.000 -0.013 0.000 0.988 60 A HN 0.612 nan 8.150 nan 0.000 0.509 61 I N 1.539 122.094 120.570 -0.025 0.000 2.571 61 I HA 0.450 4.620 4.170 0.000 0.000 0.289 61 I C 0.235 176.321 176.117 -0.053 0.000 1.115 61 I CA -0.354 60.925 61.300 -0.034 0.000 1.045 61 I CB 2.116 40.092 38.000 -0.039 0.000 1.238 61 I HN 0.861 nan 8.210 nan 0.000 0.424 62 T N 4.157 118.682 114.554 -0.049 0.000 2.909 62 T HA 0.667 5.017 4.350 0.000 0.000 0.289 62 T C 0.585 175.230 174.700 -0.092 0.000 1.005 62 T CA -0.352 61.715 62.100 -0.054 0.000 1.084 62 T CB 1.418 70.268 68.868 -0.031 0.000 0.975 62 T HN 0.872 nan 8.240 nan 0.000 0.509 63 A N 3.000 125.766 122.820 -0.089 0.000 2.616 63 A HA 0.219 4.539 4.320 0.000 0.000 0.234 63 A C 1.346 178.854 177.584 -0.126 0.000 1.024 63 A CA 0.069 52.036 52.037 -0.118 0.000 0.758 63 A CB -0.490 18.470 19.000 -0.067 0.000 0.939 63 A HN 1.008 nan 8.150 nan 0.000 0.510 64 K N -1.541 118.725 120.400 -0.223 0.000 3.495 64 K HA -0.263 4.057 4.320 0.000 0.000 0.315 64 K C 0.571 177.152 176.600 -0.033 0.000 1.301 64 K CA 1.572 57.797 56.287 -0.104 0.000 0.985 64 K CB -2.808 29.726 32.500 0.056 0.000 1.244 64 K HN 1.628 nan 8.250 nan 0.000 0.433 65 A N 0.822 123.572 122.820 -0.116 0.000 2.296 65 A HA 0.543 4.863 4.320 0.000 0.000 0.264 65 A C 0.237 177.857 177.584 0.060 0.000 1.097 65 A CA 0.421 52.457 52.037 -0.002 0.000 0.811 65 A CB 0.538 19.528 19.000 -0.016 0.000 1.072 65 A HN 0.161 nan 8.150 nan 0.000 0.495 66 T N 2.274 116.922 114.554 0.155 0.000 3.089 66 T HA 0.271 4.621 4.350 0.000 0.000 0.340 66 T C -0.677 174.160 174.700 0.230 0.000 1.008 66 T CA -0.593 61.667 62.100 0.267 0.000 1.096 66 T CB 0.087 69.183 68.868 0.380 0.000 1.024 66 T HN 0.648 nan 8.240 nan 0.000 0.477 67 N N 1.854 120.654 118.700 0.167 0.000 2.399 67 N HA 0.580 5.320 4.740 0.000 0.000 0.250 67 N C -0.054 175.520 175.510 0.108 0.000 1.272 67 N CA -0.536 52.578 53.050 0.108 0.000 0.928 67 N CB 0.562 39.081 38.487 0.052 0.000 1.158 67 N HN 0.722 nan 8.380 nan 0.000 0.463 68 A N 1.313 124.136 122.820 0.006 0.000 3.082 68 A HA 0.283 4.603 4.320 0.000 0.000 0.328 68 A C 0.216 177.675 177.584 -0.207 0.000 1.089 68 A CA -0.727 51.197 52.037 -0.188 0.000 0.802 68 A CB -0.325 18.571 19.000 -0.174 0.000 1.138 68 A HN 0.630 nan 8.150 nan 0.000 0.474 69 M N 0.529 120.028 119.600 -0.169 0.000 2.198 69 M HA 0.574 5.054 4.480 0.000 0.000 0.315 69 M C 0.128 176.327 176.300 -0.169 0.000 1.134 69 M CA 0.099 55.322 55.300 -0.129 0.000 1.171 69 M CB 0.346 32.895 32.600 -0.086 0.000 1.413 69 M HN 0.507 nan 8.290 nan 0.000 0.467 70 S N 0.641 116.273 115.700 -0.113 0.000 2.607 70 S HA 0.734 5.204 4.470 0.000 0.000 0.303 70 S C -0.439 174.128 174.600 -0.055 0.000 1.086 70 S CA -0.993 57.142 58.200 -0.107 0.000 0.995 70 S CB 1.387 64.533 63.200 -0.090 0.000 1.084 70 S HN 0.553 nan 8.310 nan 0.000 0.507 71 I N 2.018 122.562 120.570 -0.044 0.000 2.496 71 I HA 0.269 4.439 4.170 0.000 0.000 0.285 71 I C 0.323 176.454 176.117 0.024 0.000 1.080 71 I CA 0.680 62.005 61.300 0.041 0.000 1.404 71 I CB 0.687 38.707 38.000 0.034 0.000 1.403 71 I HN 0.702 nan 8.210 nan 0.000 0.539 72 T N 7.136 121.720 114.554 0.049 0.000 2.864 72 T HA 0.482 4.832 4.350 0.000 0.000 0.299 72 T C -0.190 174.311 174.700 -0.331 0.000 1.011 72 T CA -0.628 61.409 62.100 -0.105 0.000 0.975 72 T CB 0.602 69.408 68.868 -0.103 0.000 0.962 72 T HN 0.077 nan 8.240 nan 0.000 0.448 73 L N 4.619 125.618 121.223 -0.374 0.000 2.483 73 L HA 0.323 4.663 4.340 0.000 0.000 0.275 73 L C -1.931 174.539 176.870 -0.667 0.000 1.220 73 L CA -1.372 53.078 54.840 -0.651 0.000 0.833 73 L CB -0.461 41.362 42.059 -0.393 0.000 1.102 73 L HN 0.378 nan 8.230 nan 0.000 0.490 74 P HA 0.057 nan 4.420 nan 0.000 0.275 74 P C 0.618 177.771 177.300 -0.245 0.000 1.228 74 P CA -0.256 62.568 63.100 -0.460 0.000 0.786 74 P CB 0.434 31.903 31.700 -0.385 0.000 0.927 75 H N 2.660 121.610 119.070 -0.201 0.000 2.325 75 H HA -0.228 4.328 4.556 0.000 0.000 0.293 75 H C 0.958 176.213 175.328 -0.121 0.000 1.106 75 H CA 2.384 58.347 56.048 -0.141 0.000 1.247 75 H CB -0.046 29.657 29.762 -0.098 0.000 1.359 75 H HN 0.446 nan 8.280 nan 0.000 0.488 76 E N 0.355 120.605 120.200 0.084 0.000 2.267 76 E HA -0.112 4.238 4.350 0.000 0.000 0.197 76 E C 2.217 178.783 176.600 -0.057 0.000 0.998 76 E CA 0.831 57.259 56.400 0.045 0.000 0.830 76 E CB -0.205 29.518 29.700 0.038 0.000 0.751 76 E HN 0.504 nan 8.360 nan 0.000 0.491 77 L N -0.213 120.930 121.223 -0.134 0.000 2.640 77 L HA 0.167 4.507 4.340 0.000 0.000 0.230 77 L C 1.342 178.088 176.870 -0.207 0.000 1.123 77 L CA 0.022 54.753 54.840 -0.181 0.000 0.900 77 L CB 0.301 42.229 42.059 -0.219 0.000 1.146 77 L HN -0.020 nan 8.230 nan 0.000 0.484 78 S N -0.301 115.253 115.700 -0.242 0.000 2.522 78 S HA -0.033 4.437 4.470 0.000 0.000 0.227 78 S C 1.180 175.658 174.600 -0.203 0.000 0.986 78 S CA 0.294 58.340 58.200 -0.256 0.000 0.929 78 S CB -0.175 62.805 63.200 -0.366 0.000 0.769 78 S HN 0.575 nan 8.310 nan 0.000 0.529 79 S N 1.338 116.937 115.700 -0.169 0.000 2.576 79 S HA 0.184 4.654 4.470 0.000 0.000 0.272 79 S C 0.885 175.421 174.600 -0.107 0.000 1.352 79 S CA -0.441 57.686 58.200 -0.121 0.000 1.021 79 S CB 0.691 63.838 63.200 -0.088 0.000 0.887 79 S HN 0.080 nan 8.310 nan 0.000 0.542 80 E N 1.067 121.216 120.200 -0.084 0.000 2.077 80 E HA -0.073 4.277 4.350 0.000 0.000 0.193 80 E C 1.872 178.428 176.600 -0.073 0.000 0.989 80 E CA 1.340 57.695 56.400 -0.074 0.000 0.800 80 E CB -0.299 29.366 29.700 -0.057 0.000 0.746 80 E HN 0.768 nan 8.360 nan 0.000 0.452 81 K N 0.601 120.959 120.400 -0.070 0.000 2.113 81 K HA -0.126 4.194 4.320 0.000 0.000 0.208 81 K C 1.474 178.018 176.600 -0.093 0.000 1.047 81 K CA 1.624 57.868 56.287 -0.072 0.000 0.928 81 K CB -0.131 32.329 32.500 -0.066 0.000 0.716 81 K HN 0.070 nan 8.250 nan 0.000 0.446 82 N N 0.339 118.973 118.700 -0.110 0.000 2.251 82 N HA -0.045 4.695 4.740 0.000 0.000 0.181 82 N C 1.000 176.422 175.510 -0.146 0.000 1.019 82 N CA 0.828 53.792 53.050 -0.144 0.000 0.862 82 N CB -0.069 38.322 38.487 -0.161 0.000 0.992 82 N HN 0.195 nan 8.380 nan 0.000 0.429 83 K N 1.027 121.352 120.400 -0.126 0.000 2.589 83 K HA -0.083 4.237 4.320 0.000 0.000 0.195 83 K C 0.391 176.940 176.600 -0.085 0.000 1.042 83 K CA 0.752 56.973 56.287 -0.111 0.000 0.940 83 K CB 0.006 32.447 32.500 -0.099 0.000 0.776 83 K HN 0.373 nan 8.250 nan 0.000 0.487 84 E N 0.037 120.186 120.200 -0.085 0.000 2.583 84 E HA 0.121 4.471 4.350 0.000 0.000 0.213 84 E C -0.529 176.035 176.600 -0.060 0.000 0.989 84 E CA -0.220 56.144 56.400 -0.060 0.000 0.991 84 E CB 0.538 30.207 29.700 -0.052 0.000 1.040 84 E HN 0.140 nan 8.360 nan 0.000 0.481 85 L N 2.245 123.414 121.223 -0.090 0.000 2.410 85 L HA 0.135 4.475 4.340 0.000 0.000 0.273 85 L C 0.517 177.375 176.870 -0.019 0.000 1.152 85 L CA 0.078 54.865 54.840 -0.089 0.000 0.855 85 L CB 0.433 42.390 42.059 -0.170 0.000 1.129 85 L HN -0.139 nan 8.230 nan 0.000 0.463 86 K N 2.421 122.830 120.400 0.016 0.000 2.350 86 K HA 0.275 4.595 4.320 0.000 0.000 0.279 86 K C -0.542 176.207 176.600 0.249 0.000 1.027 86 K CA -0.466 55.886 56.287 0.109 0.000 0.969 86 K CB 1.401 33.970 32.500 0.116 0.000 0.954 86 K HN 0.284 nan 8.250 nan 0.000 0.474 87 V N 2.255 122.316 119.914 0.245 0.000 2.686 87 V HA 0.203 4.323 4.120 0.000 0.000 0.295 87 V C 1.051 177.309 176.094 0.274 0.000 1.057 87 V CA 0.096 62.571 62.300 0.292 0.000 1.012 87 V CB 1.515 33.473 31.823 0.225 0.000 1.006 87 V HN 1.078 nan 8.190 nan 0.000 0.477 88 G N 3.783 112.709 108.800 0.210 0.000 2.727 88 G HA2 0.283 4.243 3.960 0.000 0.000 0.212 88 G HA3 0.283 4.243 3.960 0.000 0.000 0.212 88 G C 0.183 175.119 174.900 0.061 0.000 2.076 88 G CA -0.469 44.642 45.100 0.019 0.000 0.744 88 G HN 0.531 nan 8.290 nan 0.000 0.775 89 R N -0.943 119.579 120.500 0.037 0.000 2.573 89 R HA 0.660 5.000 4.340 0.000 0.000 0.272 89 R C -1.353 175.040 176.300 0.154 0.000 1.009 89 R CA -0.427 55.725 56.100 0.088 0.000 1.059 89 R CB 2.233 32.553 30.300 0.034 0.000 1.112 89 R HN 0.166 nan 8.270 nan 0.000 0.517 90 V N 2.931 122.986 119.914 0.235 0.000 2.686 90 V HA 0.348 4.468 4.120 0.000 0.000 0.306 90 V C -1.203 175.071 176.094 0.301 0.000 1.065 90 V CA -0.836 61.613 62.300 0.247 0.000 0.894 90 V CB 1.873 33.878 31.823 0.304 0.000 1.004 90 V HN 0.466 nan 8.190 nan 0.000 0.424 91 L N 5.397 126.740 121.223 0.199 0.000 2.346 91 L HA 0.811 5.151 4.340 0.000 0.000 0.274 91 L C -1.103 175.900 176.870 0.222 0.000 1.007 91 L CA -0.333 54.640 54.840 0.221 0.000 0.818 91 L CB 1.710 43.874 42.059 0.175 0.000 1.284 91 L HN 0.690 nan 8.230 nan 0.000 0.424 92 L N 5.510 126.899 121.223 0.277 0.000 2.438 92 L HA 0.655 4.995 4.340 0.000 0.000 0.270 92 L C -1.720 175.333 176.870 0.306 0.000 0.972 92 L CA -0.300 54.666 54.840 0.211 0.000 0.831 92 L CB 1.232 43.425 42.059 0.224 0.000 1.273 92 L HN 0.848 nan 8.230 nan 0.000 0.405 93 W N 4.434 125.785 121.300 0.085 0.000 3.029 93 W HA 0.653 5.313 4.660 0.000 0.000 0.339 93 W C -2.382 174.224 176.519 0.144 0.000 1.198 93 W CA -1.190 56.208 57.345 0.089 0.000 1.148 93 W CB 1.092 30.578 29.460 0.042 0.000 1.451 93 W HN 0.299 nan 8.180 nan 0.000 0.564 94 L N 1.817 123.251 121.223 0.351 0.000 2.334 94 L HA 0.804 5.144 4.340 0.000 0.000 0.273 94 L C 0.471 177.521 176.870 0.300 0.000 1.013 94 L CA -0.886 54.067 54.840 0.188 0.000 0.816 94 L CB 1.954 44.106 42.059 0.154 0.000 1.278 94 L HN 0.680 nan 8.230 nan 0.000 0.431 95 G N 3.340 112.243 108.800 0.171 0.000 2.533 95 G HA2 0.677 4.637 3.960 0.000 0.000 0.310 95 G HA3 0.677 4.637 3.960 0.000 0.000 0.310 95 G C -0.852 174.120 174.900 0.119 0.000 1.266 95 G CA -0.344 44.890 45.100 0.224 0.000 0.967 95 G HN 0.345 nan 8.290 nan 0.000 0.493 96 L N 2.128 123.423 121.223 0.120 0.000 2.319 96 L HA 0.535 4.875 4.340 0.000 0.000 0.267 96 L C -0.220 176.690 176.870 0.067 0.000 1.011 96 L CA -1.379 53.506 54.840 0.076 0.000 0.818 96 L CB 1.780 43.882 42.059 0.071 0.000 1.316 96 L HN 0.101 nan 8.230 nan 0.000 0.432 97 L N 2.049 123.300 121.223 0.046 0.000 2.426 97 L HA 0.161 4.501 4.340 0.000 0.000 0.271 97 L C -1.270 175.623 176.870 0.038 0.000 1.169 97 L CA -1.238 53.625 54.840 0.039 0.000 0.836 97 L CB 0.406 42.481 42.059 0.026 0.000 1.112 97 L HN 0.362 nan 8.230 nan 0.000 0.465 98 P HA -0.161 nan 4.420 nan 0.000 0.216 98 P C 1.666 178.982 177.300 0.026 0.000 1.150 98 P CA 1.512 64.631 63.100 0.033 0.000 0.843 98 P CB 0.285 32.002 31.700 0.029 0.000 0.787 99 S N -1.050 114.663 115.700 0.022 0.000 2.368 99 S HA -0.085 4.386 4.470 0.000 0.000 0.225 99 S C 1.058 175.667 174.600 0.015 0.000 1.030 99 S CA 0.453 58.662 58.200 0.016 0.000 0.999 99 S CB -1.766 61.442 63.200 0.013 0.000 0.844 99 S HN -0.077 nan 8.310 nan 0.000 0.459 100 V N 3.293 123.217 119.914 0.017 0.000 2.707 100 V HA 0.210 4.330 4.120 0.000 0.000 0.291 100 V C 0.875 176.977 176.094 0.014 0.000 1.002 100 V CA 0.351 62.659 62.300 0.013 0.000 1.200 100 V CB -1.891 29.944 31.823 0.020 0.000 0.854 100 V HN 0.695 nan 8.190 nan 0.000 0.462 101 A N 4.744 127.568 122.820 0.006 0.000 2.256 101 A HA 0.973 5.293 4.320 0.000 0.000 0.318 101 A C 0.767 178.353 177.584 0.002 0.000 1.103 101 A CA 0.252 52.293 52.037 0.007 0.000 0.860 101 A CB 1.103 20.105 19.000 0.003 0.000 1.182 101 A HN 2.139 nan 8.150 nan 0.000 0.501 102 G N -0.383 108.421 108.800 0.006 0.000 2.548 102 G HA2 0.055 4.015 3.960 0.000 0.000 0.208 102 G HA3 0.055 4.015 3.960 0.000 0.000 0.208 102 G C -0.307 174.606 174.900 0.022 0.000 1.308 102 G CA -0.001 45.102 45.100 0.005 0.000 0.924 102 G HN 1.064 nan 8.290 nan 0.000 0.540 103 R N -0.329 120.190 120.500 0.033 0.000 2.480 103 R HA 0.641 4.981 4.340 0.000 0.000 0.306 103 R C -0.477 175.880 176.300 0.095 0.000 0.958 103 R CA -0.938 55.206 56.100 0.073 0.000 0.861 103 R CB 0.730 31.092 30.300 0.104 0.000 1.171 103 R HN 0.496 nan 8.270 nan 0.000 0.445 104 I N 3.582 124.216 120.570 0.107 0.000 2.441 104 I HA 0.445 4.615 4.170 0.000 0.000 0.295 104 I C -0.304 175.928 176.117 0.192 0.000 0.994 104 I CA -0.753 60.628 61.300 0.135 0.000 1.144 104 I CB 1.662 39.721 38.000 0.099 0.000 1.314 104 I HN 0.577 nan 8.210 nan 0.000 0.445 105 K N 3.752 124.313 120.400 0.270 0.000 2.422 105 K HA 0.903 5.223 4.320 0.000 0.000 0.251 105 K C -1.163 175.726 176.600 0.481 0.000 0.933 105 K CA -0.711 55.758 56.287 0.303 0.000 0.798 105 K CB 3.235 35.806 32.500 0.118 0.000 1.238 105 K HN 0.785 nan 8.250 nan 0.000 0.428 106 A N 0.924 124.033 122.820 0.482 0.000 2.587 106 A HA 0.858 5.178 4.320 0.000 0.000 0.293 106 A C -1.208 176.524 177.584 0.246 0.000 1.087 106 A CA -0.706 51.560 52.037 0.381 0.000 0.692 106 A CB 1.005 20.142 19.000 0.228 0.000 1.291 106 A HN 1.027 nan 8.150 nan 0.000 0.407 107 C N -1.089 118.266 119.300 0.093 0.000 3.275 107 C HA 0.807 5.267 4.460 0.000 0.000 0.340 107 C C -1.440 173.605 174.990 0.091 0.000 1.366 107 C CA -0.665 58.417 59.018 0.107 0.000 1.227 107 C CB 0.661 28.353 27.740 -0.080 0.000 1.512 107 C HN 1.064 nan 8.230 nan 0.000 0.461 108 V N 1.778 121.761 119.914 0.116 0.000 2.448 108 V HA 0.904 5.024 4.120 0.000 0.000 0.295 108 V C 0.505 176.639 176.094 0.067 0.000 1.025 108 V CA 0.786 63.056 62.300 -0.050 0.000 0.859 108 V CB 0.936 32.551 31.823 -0.346 0.000 0.988 108 V HN 1.691 nan 8.190 nan 0.000 0.431 109 A N 3.896 126.800 122.820 0.140 0.000 2.581 109 A HA 0.761 5.081 4.320 0.000 0.000 0.290 109 A C -0.722 176.977 177.584 0.192 0.000 1.119 109 A CA -0.829 51.316 52.037 0.180 0.000 0.670 109 A CB 1.158 20.217 19.000 0.099 0.000 1.280 109 A HN 0.696 nan 8.150 nan 0.000 0.425 110 E N 0.835 121.126 120.200 0.152 0.000 2.392 110 E HA 0.214 4.564 4.350 0.000 0.000 0.259 110 E C -0.676 176.025 176.600 0.168 0.000 1.108 110 E CA -0.415 56.057 56.400 0.121 0.000 0.916 110 E CB 0.424 30.177 29.700 0.088 0.000 0.989 110 E HN 0.435 nan 8.360 nan 0.000 0.432 111 K N 1.798 122.279 120.400 0.135 0.000 2.530 111 K HA -0.123 4.197 4.320 0.000 0.000 0.280 111 K C -0.151 176.540 176.600 0.151 0.000 1.004 111 K CA 0.682 57.073 56.287 0.174 0.000 1.071 111 K CB 0.206 32.760 32.500 0.089 0.000 0.876 111 K HN 0.259 nan 8.250 nan 0.000 0.487 112 Q N 1.460 121.379 119.800 0.199 0.000 2.266 112 Q HA 0.390 4.730 4.340 0.000 0.000 0.261 112 Q C 0.352 176.385 176.000 0.056 0.000 0.985 112 Q CA -0.048 55.781 55.803 0.043 0.000 0.873 112 Q CB 1.845 30.483 28.738 -0.166 0.000 1.306 112 Q HN 0.656 nan 8.270 nan 0.000 0.447 113 A N 2.646 125.480 122.820 0.024 0.000 1.898 113 A HA -0.083 4.237 4.320 0.000 0.000 0.216 113 A C 0.410 178.013 177.584 0.032 0.000 1.181 113 A CA 1.248 53.303 52.037 0.029 0.000 0.620 113 A CB 0.044 19.054 19.000 0.016 0.000 0.819 113 A HN 0.570 nan 8.150 nan 0.000 0.442 114 Q N -1.884 117.921 119.800 0.008 0.000 2.327 114 Q HA 0.690 5.030 4.340 0.000 0.000 0.270 114 Q C 0.562 176.549 176.000 -0.021 0.000 1.022 114 Q CA 0.296 56.107 55.803 0.013 0.000 0.773 114 Q CB 1.526 30.268 28.738 0.006 0.000 1.251 114 Q HN 0.291 nan 8.270 nan 0.000 0.457 115 A N 3.822 126.669 122.820 0.045 0.000 1.869 115 A HA -0.251 4.069 4.320 0.000 0.000 0.218 115 A C 1.548 179.130 177.584 -0.003 0.000 1.203 115 A CA 1.872 53.934 52.037 0.043 0.000 0.638 115 A CB -0.500 18.661 19.000 0.268 0.000 0.831 115 A HN 0.868 nan 8.150 nan 0.000 0.450 116 E N -0.512 119.749 120.200 0.103 0.000 2.136 116 E HA -0.321 4.029 4.350 0.000 0.000 0.208 116 E C 2.266 178.935 176.600 0.114 0.000 1.035 116 E CA 1.639 58.112 56.400 0.123 0.000 0.838 116 E CB -0.632 29.104 29.700 0.060 0.000 0.748 116 E HN 0.636 nan 8.360 nan 0.000 0.459 117 A N 1.116 123.940 122.820 0.007 0.000 2.076 117 A HA -0.089 4.231 4.320 0.000 0.000 0.220 117 A C 2.400 179.935 177.584 -0.082 0.000 1.160 117 A CA 1.807 53.829 52.037 -0.025 0.000 0.653 117 A CB -0.473 18.500 19.000 -0.045 0.000 0.801 117 A HN 0.305 nan 8.150 nan 0.000 0.455 118 A N -0.499 122.167 122.820 -0.255 0.000 1.917 118 A HA -0.139 4.181 4.320 0.000 0.000 0.219 118 A C 1.799 179.217 177.584 -0.276 0.000 1.182 118 A CA 1.678 53.448 52.037 -0.446 0.000 0.633 118 A CB -0.890 17.483 19.000 -1.044 0.000 0.819 118 A HN 0.532 nan 8.150 nan 0.000 0.448 119 F N 0.047 119.930 119.950 -0.112 0.000 2.494 119 F HA -0.122 4.405 4.527 0.000 0.000 0.298 119 F C 2.510 178.281 175.800 -0.048 0.000 1.106 119 F CA 1.430 59.398 58.000 -0.053 0.000 1.452 119 F CB -0.226 38.729 39.000 -0.075 0.000 1.085 119 F HN 0.345 nan 8.300 nan 0.000 0.569 120 Q N -0.504 119.347 119.800 0.085 0.000 2.402 120 Q HA 0.017 4.357 4.340 0.000 0.000 0.206 120 Q C 1.882 177.890 176.000 0.013 0.000 0.919 120 Q CA 1.077 56.904 55.803 0.041 0.000 0.923 120 Q CB 0.397 29.146 28.738 0.019 0.000 1.048 120 Q HN 0.495 nan 8.270 nan 0.000 0.515 121 V N -4.442 115.469 119.914 -0.006 0.000 3.562 121 V HA 0.432 4.552 4.120 0.000 0.000 0.270 121 V C 0.813 176.910 176.094 0.005 0.000 1.418 121 V CA -0.120 62.176 62.300 -0.007 0.000 1.033 121 V CB -0.041 31.771 31.823 -0.018 0.000 0.820 121 V HN 0.050 nan 8.190 nan 0.000 0.441 122 A N 1.077 123.898 122.820 0.002 0.000 2.540 122 A HA 0.423 4.743 4.320 0.000 0.000 0.239 122 A C 0.904 178.531 177.584 0.072 0.000 1.061 122 A CA 0.148 52.222 52.037 0.062 0.000 0.758 122 A CB -0.037 18.983 19.000 0.034 0.000 0.991 122 A HN 0.542 nan 8.150 nan 0.000 0.502 123 L N 0.873 122.165 121.223 0.115 0.000 2.599 123 L HA 0.278 4.618 4.340 0.000 0.000 0.230 123 L C 0.939 177.746 176.870 -0.104 0.000 1.141 123 L CA 0.837 55.685 54.840 0.013 0.000 0.877 123 L CB -0.774 41.286 42.059 0.001 0.000 1.009 123 L HN 0.852 nan 8.230 nan 0.000 0.447 124 A N -0.622 122.119 122.820 -0.132 0.000 2.594 124 A HA 0.660 4.980 4.320 0.000 0.000 0.296 124 A C -1.371 176.146 177.584 -0.112 0.000 1.056 124 A CA -0.422 51.442 52.037 -0.289 0.000 0.693 124 A CB 1.525 20.070 19.000 -0.758 0.000 1.278 124 A HN -0.206 nan 8.150 nan 0.000 0.408 125 V N 0.717 120.613 119.914 -0.032 0.000 2.686 125 V HA 0.730 4.850 4.120 0.000 0.000 0.306 125 V C 0.371 176.528 176.094 0.105 0.000 1.065 125 V CA -0.208 62.153 62.300 0.101 0.000 0.894 125 V CB 1.817 33.754 31.823 0.189 0.000 1.004 125 V HN 1.779 nan 8.190 nan 0.000 0.424 126 A N 2.768 125.685 122.820 0.161 0.000 2.309 126 A HA 0.658 4.978 4.320 0.000 0.000 0.290 126 A C -0.452 177.234 177.584 0.170 0.000 1.206 126 A CA -0.069 52.061 52.037 0.154 0.000 0.850 126 A CB 0.296 19.406 19.000 0.183 0.000 1.118 126 A HN 0.790 nan 8.150 nan 0.000 0.523 127 D N 2.120 122.596 120.400 0.128 0.000 2.620 127 D HA 0.232 4.872 4.640 0.000 0.000 0.252 127 D C 1.180 177.537 176.300 0.096 0.000 1.207 127 D CA 0.209 54.278 54.000 0.114 0.000 0.884 127 D CB 1.716 42.566 40.800 0.083 0.000 1.262 127 D HN 0.410 nan 8.370 nan 0.000 0.552 128 S N 1.839 117.599 115.700 0.101 0.000 2.465 128 S HA -0.187 4.283 4.470 0.000 0.000 0.241 128 S C 1.612 176.250 174.600 0.063 0.000 1.000 128 S CA 1.356 59.608 58.200 0.085 0.000 0.964 128 S CB -0.277 62.974 63.200 0.085 0.000 0.763 128 S HN 0.387 nan 8.310 nan 0.000 0.512 129 S N 0.444 116.178 115.700 0.056 0.000 2.558 129 S HA 0.221 4.691 4.470 0.000 0.000 0.217 129 S C 0.696 175.315 174.600 0.031 0.000 0.975 129 S CA -0.429 57.795 58.200 0.040 0.000 0.912 129 S CB -0.125 63.096 63.200 0.035 0.000 0.776 129 S HN 0.286 nan 8.310 nan 0.000 0.526 130 K N 1.379 121.799 120.400 0.035 0.000 2.127 130 K HA 0.351 4.671 4.320 0.000 0.000 0.240 130 K C 0.980 177.592 176.600 0.020 0.000 1.024 130 K CA -0.614 55.688 56.287 0.024 0.000 0.918 130 K CB 0.358 32.872 32.500 0.025 0.000 1.108 130 K HN 0.015 nan 8.250 nan 0.000 0.485 131 E N 0.386 120.592 120.200 0.010 0.000 2.072 131 E HA -0.054 4.296 4.350 0.000 0.000 0.191 131 E C 0.179 176.780 176.600 0.001 0.000 0.985 131 E CA 0.976 57.377 56.400 0.003 0.000 0.801 131 E CB 0.178 29.874 29.700 -0.006 0.000 0.750 131 E HN 0.202 nan 8.360 nan 0.000 0.452 132 V N 2.015 121.930 119.914 0.001 0.000 2.334 132 V HA 0.141 4.261 4.120 0.000 0.000 0.281 132 V C 0.150 176.260 176.094 0.026 0.000 1.016 132 V CA -0.446 61.852 62.300 -0.002 0.000 0.832 132 V CB 1.751 33.564 31.823 -0.018 0.000 0.999 132 V HN -0.191 nan 8.190 nan 0.000 0.439 133 V N 4.979 124.924 119.914 0.051 0.000 2.162 133 V HA 0.720 4.840 4.120 0.000 0.000 0.255 133 V C 0.593 176.773 176.094 0.144 0.000 1.304 133 V CA 0.321 62.681 62.300 0.099 0.000 1.198 133 V CB -0.195 31.703 31.823 0.124 0.000 1.333 133 V HN 0.999 nan 8.190 nan 0.000 0.493 134 A N 2.740 125.627 122.820 0.111 0.000 2.609 134 A HA 0.974 5.294 4.320 0.000 0.000 0.291 134 A C -0.820 176.809 177.584 0.075 0.000 1.096 134 A CA -0.215 51.909 52.037 0.144 0.000 0.684 134 A CB 1.840 20.905 19.000 0.109 0.000 1.282 134 A HN 1.038 nan 8.150 nan 0.000 0.412 135 A N 0.552 123.418 122.820 0.078 0.000 2.357 135 A HA 0.662 4.982 4.320 0.000 0.000 0.295 135 A C -0.768 176.737 177.584 -0.132 0.000 1.121 135 A CA -0.325 51.661 52.037 -0.085 0.000 0.742 135 A CB 0.763 19.729 19.000 -0.057 0.000 1.181 135 A HN 1.557 nan 8.150 nan 0.000 0.454 136 M N 3.488 122.957 119.600 -0.218 0.000 2.047 136 M HA 0.511 4.991 4.480 0.000 0.000 0.342 136 M C -1.935 174.225 176.300 -0.233 0.000 1.058 136 M CA -0.568 54.662 55.300 -0.117 0.000 0.991 136 M CB -0.279 32.285 32.600 -0.061 0.000 1.474 136 M HN 0.486 nan 8.290 nan 0.000 0.419 137 Y N 4.185 124.507 120.300 0.037 0.000 2.600 137 Y HA 0.236 4.786 4.550 0.000 0.000 0.351 137 Y C 1.588 177.465 175.900 -0.039 0.000 1.042 137 Y CA -0.042 58.043 58.100 -0.025 0.000 1.333 137 Y CB -0.053 38.409 38.460 0.002 0.000 1.172 137 Y HN 0.710 nan 8.280 nan 0.000 0.517 138 T N 0.642 115.201 114.554 0.009 0.000 2.777 138 T HA -0.133 4.217 4.350 0.000 0.000 0.266 138 T C 0.850 175.543 174.700 -0.011 0.000 1.040 138 T CA 1.805 63.902 62.100 -0.005 0.000 1.141 138 T CB 0.018 68.865 68.868 -0.036 0.000 0.868 138 T HN 0.642 nan 8.240 nan 0.000 0.444 139 D N -0.710 119.663 120.400 -0.044 0.000 2.510 139 D HA 0.331 4.971 4.640 0.000 0.000 0.234 139 D C 1.937 178.156 176.300 -0.135 0.000 1.178 139 D CA 0.268 54.233 54.000 -0.058 0.000 0.816 139 D CB 0.229 41.000 40.800 -0.049 0.000 1.143 139 D HN 0.273 nan 8.370 nan 0.000 0.526 140 A N 0.777 123.436 122.820 -0.268 0.000 1.958 140 A HA -0.182 4.138 4.320 0.000 0.000 0.221 140 A C 1.373 178.495 177.584 -0.771 0.000 1.178 140 A CA 1.446 53.112 52.037 -0.618 0.000 0.642 140 A CB -0.693 17.737 19.000 -0.950 0.000 0.816 140 A HN 0.247 nan 8.150 nan 0.000 0.453 141 F N -1.782 118.194 119.950 0.044 0.000 2.729 141 F HA 0.302 4.829 4.527 0.000 0.000 0.315 141 F C 0.744 176.570 175.800 0.043 0.000 1.102 141 F CA -0.677 57.338 58.000 0.024 0.000 1.204 141 F CB 0.266 39.264 39.000 -0.004 0.000 1.052 141 F HN -0.011 nan 8.300 nan 0.000 0.551 142 R N 1.277 121.851 120.500 0.124 0.000 2.522 142 R HA 0.345 4.685 4.340 0.000 0.000 0.284 142 R C 1.243 177.604 176.300 0.103 0.000 1.032 142 R CA 1.446 57.608 56.100 0.103 0.000 1.049 142 R CB 0.193 30.517 30.300 0.040 0.000 0.956 142 R HN 0.525 nan 8.270 nan 0.000 0.422 143 G N 2.289 111.162 108.800 0.123 0.000 2.308 143 G HA2 -0.312 3.648 3.960 0.000 0.000 0.221 143 G HA3 -0.312 3.648 3.960 0.000 0.000 0.221 143 G C 0.248 175.211 174.900 0.105 0.000 1.032 143 G CA 0.040 45.203 45.100 0.104 0.000 0.623 143 G HN 0.948 nan 8.290 nan 0.000 0.506 144 A N 0.152 123.047 122.820 0.126 0.000 2.281 144 A HA 0.743 5.063 4.320 0.000 0.000 0.271 144 A C 0.937 178.579 177.584 0.096 0.000 1.196 144 A CA 1.687 53.790 52.037 0.109 0.000 0.807 144 A CB 0.061 19.146 19.000 0.143 0.000 1.138 144 A HN 2.007 nan 8.150 nan 0.000 0.506 145 T N -2.301 112.289 114.554 0.060 0.000 2.901 145 T HA 0.623 4.973 4.350 0.000 0.000 0.293 145 T C -0.073 174.636 174.700 0.016 0.000 1.084 145 T CA -0.815 61.308 62.100 0.040 0.000 1.008 145 T CB 0.406 69.280 68.868 0.010 0.000 1.170 145 T HN 0.516 nan 8.240 nan 0.000 0.509 146 L N 1.258 122.477 121.223 -0.006 0.000 2.483 146 L HA 0.387 4.727 4.340 0.000 0.000 0.277 146 L C 2.020 178.862 176.870 -0.046 0.000 1.248 146 L CA 1.046 55.871 54.840 -0.025 0.000 0.825 146 L CB -0.552 41.455 42.059 -0.087 0.000 1.096 146 L HN 1.246 nan 8.230 nan 0.000 0.512 147 G N 0.112 108.878 108.800 -0.056 0.000 2.900 147 G HA2 -0.341 3.619 3.960 0.000 0.000 0.223 147 G HA3 -0.341 3.619 3.960 0.000 0.000 0.223 147 G C 0.708 175.578 174.900 -0.050 0.000 1.293 147 G CA 0.456 45.518 45.100 -0.063 0.000 0.792 147 G HN 0.695 nan 8.290 nan 0.000 0.527 148 D N 1.073 121.451 120.400 -0.038 0.000 2.178 148 D HA 0.044 4.684 4.640 0.000 0.000 0.201 148 D C 2.602 178.862 176.300 -0.067 0.000 0.980 148 D CA 1.114 55.094 54.000 -0.033 0.000 0.842 148 D CB -0.288 40.508 40.800 -0.007 0.000 0.948 148 D HN 0.504 nan 8.370 nan 0.000 0.472 149 L N 0.092 121.265 121.223 -0.083 0.000 2.261 149 L HA -0.135 4.205 4.340 0.000 0.000 0.216 149 L C 2.063 178.876 176.870 -0.095 0.000 1.114 149 L CA 0.551 55.312 54.840 -0.131 0.000 0.777 149 L CB -0.404 41.614 42.059 -0.068 0.000 0.910 149 L HN 0.139 nan 8.230 nan 0.000 0.440 150 L N -0.290 120.892 121.223 -0.068 0.000 2.201 150 L HA -0.127 4.213 4.340 0.000 0.000 0.212 150 L C 1.781 178.613 176.870 -0.062 0.000 1.105 150 L CA 0.707 55.509 54.840 -0.063 0.000 0.775 150 L CB -0.385 41.636 42.059 -0.064 0.000 0.913 150 L HN 0.359 nan 8.230 nan 0.000 0.440 151 N N -0.330 118.334 118.700 -0.059 0.000 2.398 151 N HA 0.158 4.898 4.740 0.000 0.000 0.188 151 N C 0.432 175.914 175.510 -0.047 0.000 1.122 151 N CA 0.361 53.386 53.050 -0.043 0.000 0.866 151 N CB 0.438 38.910 38.487 -0.025 0.000 0.970 151 N HN 0.270 nan 8.380 nan 0.000 0.462 152 L N 0.247 121.417 121.223 -0.088 0.000 2.440 152 L HA 0.366 4.706 4.340 0.000 0.000 0.262 152 L C 0.411 177.207 176.870 -0.122 0.000 1.072 152 L CA -0.618 54.157 54.840 -0.107 0.000 0.798 152 L CB 0.836 42.755 42.059 -0.234 0.000 1.307 152 L HN -0.098 nan 8.230 nan 0.000 0.475 153 Q N 0.536 120.249 119.800 -0.144 0.000 2.456 153 Q HA 0.541 4.881 4.340 0.000 0.000 0.284 153 Q C -1.415 174.379 176.000 -0.342 0.000 1.061 153 Q CA -0.690 54.936 55.803 -0.295 0.000 0.799 153 Q CB 3.287 31.725 28.738 -0.501 0.000 1.445 153 Q HN 0.455 nan 8.270 nan 0.000 0.411 154 I N 2.066 122.400 120.570 -0.394 0.000 2.354 154 I HA 0.291 4.461 4.170 0.000 0.000 0.286 154 I C -1.126 174.788 176.117 -0.339 0.000 1.007 154 I CA -0.583 60.564 61.300 -0.255 0.000 1.167 154 I CB 0.577 38.488 38.000 -0.149 0.000 1.320 154 I HN 0.440 nan 8.210 nan 0.000 0.458 155 Y N 6.498 126.771 120.300 -0.044 0.000 2.313 155 Y HA 0.459 5.009 4.550 0.000 0.000 0.332 155 Y C -0.176 175.827 175.900 0.173 0.000 1.071 155 Y CA -0.617 57.502 58.100 0.032 0.000 1.169 155 Y CB 1.211 39.629 38.460 -0.071 0.000 1.192 155 Y HN 0.380 nan 8.280 nan 0.000 0.487 156 L N 5.670 127.109 121.223 0.360 0.000 2.372 156 L HA 0.446 4.786 4.340 0.000 0.000 0.274 156 L C -1.715 175.377 176.870 0.371 0.000 0.988 156 L CA -1.099 53.948 54.840 0.344 0.000 0.833 156 L CB 0.791 42.945 42.059 0.158 0.000 1.236 156 L HN 0.596 nan 8.230 nan 0.000 0.410 157 Y N 4.605 125.048 120.300 0.238 0.000 2.446 157 Y HA 0.863 5.413 4.550 0.000 0.000 0.338 157 Y C -0.807 175.102 175.900 0.014 0.000 1.055 157 Y CA -0.424 57.710 58.100 0.056 0.000 1.101 157 Y CB 1.898 40.245 38.460 -0.188 0.000 1.221 157 Y HN 0.818 nan 8.280 nan 0.000 0.460 158 A N 2.455 124.753 122.820 -0.870 0.000 2.422 158 A HA 0.436 4.756 4.320 0.000 0.000 0.302 158 A C 0.178 177.190 177.584 -0.954 0.000 1.041 158 A CA -0.169 51.493 52.037 -0.625 0.000 0.708 158 A CB 0.983 19.815 19.000 -0.280 0.000 1.257 158 A HN 1.034 nan 8.150 nan 0.000 0.414 159 S N 1.046 116.458 115.700 -0.481 0.000 2.489 159 S HA 0.090 4.560 4.470 0.000 0.000 0.228 159 S C 0.391 174.895 174.600 -0.160 0.000 0.995 159 S CA 0.950 59.008 58.200 -0.237 0.000 0.934 159 S CB -0.183 63.031 63.200 0.023 0.000 0.771 159 S HN 0.741 nan 8.310 nan 0.000 0.522 160 E N 0.080 120.189 120.200 -0.152 0.000 2.410 160 E HA 0.674 5.024 4.350 0.000 0.000 0.269 160 E C -1.094 175.446 176.600 -0.099 0.000 0.937 160 E CA -1.156 55.187 56.400 -0.095 0.000 0.793 160 E CB 1.792 31.460 29.700 -0.053 0.000 1.314 160 E HN 0.238 nan 8.360 nan 0.000 0.447 161 A N 0.926 123.706 122.820 -0.067 0.000 2.511 161 A HA 0.337 4.657 4.320 0.000 0.000 0.242 161 A C -0.321 177.235 177.584 -0.048 0.000 1.069 161 A CA 0.011 52.014 52.037 -0.056 0.000 0.763 161 A CB 0.072 19.050 19.000 -0.037 0.000 1.001 161 A HN 0.243 nan 8.150 nan 0.000 0.498 162 V N 5.674 125.560 119.914 -0.046 0.000 2.569 162 V HA 0.318 4.438 4.120 0.000 0.000 0.301 162 V C -2.308 173.772 176.094 -0.024 0.000 1.044 162 V CA -1.365 60.915 62.300 -0.033 0.000 0.874 162 V CB 1.857 33.658 31.823 -0.037 0.000 1.002 162 V HN 0.823 nan 8.190 nan 0.000 0.424 163 P HA 0.151 nan 4.420 nan 0.000 0.270 163 P C -0.290 177.002 177.300 -0.012 0.000 1.221 163 P CA 0.177 63.269 63.100 -0.012 0.000 0.788 163 P CB 0.492 32.188 31.700 -0.008 0.000 0.904 164 A N 1.990 124.803 122.820 -0.011 0.000 2.332 164 A HA 0.310 4.630 4.320 0.000 0.000 0.258 164 A C 0.632 178.208 177.584 -0.012 0.000 1.087 164 A CA -0.068 51.961 52.037 -0.013 0.000 0.802 164 A CB -0.156 18.837 19.000 -0.012 0.000 1.042 164 A HN 0.613 nan 8.150 nan 0.000 0.489 165 K N -1.370 119.020 120.400 -0.016 0.000 3.529 165 K HA -0.246 4.074 4.320 0.000 0.000 0.313 165 K C 1.022 177.613 176.600 -0.014 0.000 1.316 165 K CA 1.528 57.804 56.287 -0.018 0.000 0.988 165 K CB -2.385 30.107 32.500 -0.013 0.000 1.252 165 K HN 1.250 nan 8.250 nan 0.000 0.438 166 A N 0.455 123.269 122.820 -0.010 0.000 2.206 166 A HA 0.242 4.562 4.320 0.000 0.000 0.211 166 A C 0.720 178.303 177.584 -0.001 0.000 1.158 166 A CA 0.866 52.901 52.037 -0.003 0.000 0.761 166 A CB 0.510 19.509 19.000 -0.002 0.000 0.801 166 A HN 0.038 nan 8.150 nan 0.000 0.473 167 V N 0.441 120.347 119.914 -0.013 0.000 2.623 167 V HA 0.343 4.463 4.120 0.000 0.000 0.304 167 V C -0.930 175.127 176.094 -0.061 0.000 1.054 167 V CA -0.608 61.682 62.300 -0.017 0.000 0.882 167 V CB 1.942 33.763 31.823 -0.003 0.000 1.002 167 V HN 0.006 nan 8.190 nan 0.000 0.424 168 V N 5.566 125.421 119.914 -0.099 0.000 2.398 168 V HA 0.444 4.564 4.120 0.000 0.000 0.286 168 V C -0.126 175.757 176.094 -0.352 0.000 1.026 168 V CA -0.640 61.518 62.300 -0.237 0.000 0.868 168 V CB 1.923 33.567 31.823 -0.299 0.000 0.982 168 V HN 0.590 nan 8.190 nan 0.000 0.443 169 V N 5.435 125.130 119.914 -0.365 0.000 2.318 169 V HA 0.327 4.447 4.120 0.000 0.000 0.271 169 V C 0.105 175.867 176.094 -0.553 0.000 1.030 169 V CA -0.626 61.461 62.300 -0.354 0.000 0.844 169 V CB 0.278 31.986 31.823 -0.193 0.000 1.015 169 V HN 0.777 nan 8.190 nan 0.000 0.460 170 H N 4.750 123.444 119.070 -0.627 0.000 2.610 170 H HA 0.465 5.021 4.556 0.000 0.000 0.336 170 H C -0.635 174.340 175.328 -0.589 0.000 1.087 170 H CA -0.434 55.146 56.048 -0.781 0.000 1.405 170 H CB 2.205 30.990 29.762 -1.629 0.000 1.460 170 H HN 0.360 nan 8.280 nan 0.000 0.538 171 L N 3.098 124.037 121.223 -0.472 0.000 2.381 171 L HA 0.274 4.614 4.340 0.000 0.000 0.274 171 L C -0.549 176.000 176.870 -0.534 0.000 0.988 171 L CA -0.321 54.189 54.840 -0.550 0.000 0.824 171 L CB 1.731 43.251 42.059 -0.899 0.000 1.263 171 L HN 0.610 nan 8.230 nan 0.000 0.410 172 E N 4.296 124.344 120.200 -0.253 0.000 2.220 172 E HA 0.508 4.858 4.350 0.000 0.000 0.256 172 E C -1.419 175.139 176.600 -0.070 0.000 0.881 172 E CA -0.638 55.693 56.400 -0.114 0.000 0.766 172 E CB 2.365 32.106 29.700 0.069 0.000 1.187 172 E HN 0.309 nan 8.360 nan 0.000 0.419 173 V N 2.823 122.713 119.914 -0.039 0.000 2.417 173 V HA 0.206 4.326 4.120 0.000 0.000 0.291 173 V C 0.055 176.209 176.094 0.100 0.000 1.024 173 V CA -0.737 61.614 62.300 0.085 0.000 0.861 173 V CB 1.543 33.488 31.823 0.203 0.000 0.985 173 V HN 0.662 nan 8.190 nan 0.000 0.436 174 E N 5.244 125.496 120.200 0.088 0.000 2.167 174 E HA 0.492 4.842 4.350 0.000 0.000 0.284 174 E C -0.897 175.818 176.600 0.191 0.000 1.016 174 E CA -0.428 55.997 56.400 0.041 0.000 0.817 174 E CB 0.680 30.392 29.700 0.020 0.000 1.080 174 E HN 0.977 nan 8.360 nan 0.000 0.397 175 H N 0.416 119.680 119.070 0.324 0.000 2.977 175 H HA 0.408 4.964 4.556 0.000 0.000 0.350 175 H C -0.953 174.485 175.328 0.183 0.000 1.238 175 H CA -1.024 55.229 56.048 0.343 0.000 1.124 175 H CB 0.321 30.182 29.762 0.164 0.000 1.866 175 H HN 0.149 nan 8.280 nan 0.000 0.550 176 V N 1.558 121.467 119.914 -0.009 0.000 2.673 176 V HA 0.013 4.133 4.120 0.000 0.000 0.303 176 V C 1.060 177.137 176.094 -0.029 0.000 1.046 176 V CA 0.007 61.998 62.300 -0.516 0.000 1.126 176 V CB 0.098 31.634 31.823 -0.479 0.000 0.934 176 V HN 0.711 nan 8.190 nan 0.000 0.487 177 R N 6.834 127.262 120.500 -0.121 0.000 2.458 177 R HA 0.137 4.477 4.340 0.000 0.000 0.303 177 R C -1.986 174.230 176.300 -0.141 0.000 1.013 177 R CA -1.141 54.933 56.100 -0.044 0.000 1.026 177 R CB 0.442 30.702 30.300 -0.066 0.000 0.948 177 R HN 0.571 nan 8.270 nan 0.000 0.417 178 P HA -0.022 nan 4.420 nan 0.000 0.269 178 P C -0.779 176.242 177.300 -0.464 0.000 1.217 178 P CA -0.081 62.881 63.100 -0.231 0.000 0.783 178 P CB 0.642 32.243 31.700 -0.165 0.000 0.898 179 T N -0.885 113.424 114.554 -0.409 0.000 2.875 179 T HA 0.626 4.976 4.350 0.000 0.000 0.284 179 T C 0.025 174.459 174.700 -0.444 0.000 0.995 179 T CA -0.578 61.200 62.100 -0.536 0.000 1.060 179 T CB 0.220 68.947 68.868 -0.235 0.000 0.967 179 T HN 0.215 nan 8.240 nan 0.000 0.476 180 F N -0.317 119.617 119.950 -0.028 0.000 2.483 180 F HA 0.588 5.115 4.527 0.000 0.000 0.329 180 F C 0.408 176.178 175.800 -0.050 0.000 1.064 180 F CA -2.133 55.842 58.000 -0.040 0.000 0.986 180 F CB 0.090 39.060 39.000 -0.051 0.000 1.218 180 F HN 0.392 nan 8.300 nan 0.000 0.484 181 D N 0.899 121.396 120.400 0.161 0.000 2.425 181 D HA 0.076 4.716 4.640 0.000 0.000 0.247 181 D C -0.084 176.190 176.300 -0.045 0.000 1.147 181 D CA 0.410 54.445 54.000 0.059 0.000 0.879 181 D CB 0.743 41.551 40.800 0.012 0.000 1.179 181 D HN 0.505 nan 8.370 nan 0.000 0.456 182 D N 2.550 122.883 120.400 -0.112 0.000 2.469 182 D HA 0.097 4.737 4.640 0.000 0.000 0.215 182 D C -0.426 175.415 176.300 -0.764 0.000 1.154 182 D CA 0.033 53.773 54.000 -0.433 0.000 0.832 182 D CB 0.304 40.772 40.800 -0.552 0.000 1.008 182 D HN 0.258 nan 8.370 nan 0.000 0.506 183 F N -0.186 119.694 119.950 -0.118 0.000 2.556 183 F HA 0.393 4.920 4.527 0.000 0.000 0.314 183 F C 0.193 175.913 175.800 -0.133 0.000 1.106 183 F CA -1.149 56.799 58.000 -0.087 0.000 0.911 183 F CB 1.395 40.387 39.000 -0.014 0.000 1.190 183 F HN -0.317 nan 8.300 nan 0.000 0.448 184 F N 0.676 120.704 119.950 0.130 0.000 2.403 184 F HA 0.291 4.818 4.527 0.000 0.000 0.320 184 F C 1.151 176.970 175.800 0.032 0.000 1.176 184 F CA -0.088 57.933 58.000 0.035 0.000 1.206 184 F CB 0.707 39.685 39.000 -0.037 0.000 1.235 184 F HN 0.318 nan 8.300 nan 0.000 0.565 185 T N 3.746 118.429 114.554 0.215 0.000 2.940 185 T HA 0.088 4.438 4.350 0.000 0.000 0.309 185 T C -2.210 172.514 174.700 0.041 0.000 1.056 185 T CA -0.722 61.436 62.100 0.097 0.000 1.137 185 T CB 0.206 69.113 68.868 0.066 0.000 0.976 185 T HN 0.253 nan 8.240 nan 0.000 0.547 186 P HA 0.149 nan 4.420 nan 0.000 0.268 186 P C 0.927 178.200 177.300 -0.044 0.000 1.541 186 P CA -0.280 62.803 63.100 -0.029 0.000 1.093 186 P CB 0.293 31.987 31.700 -0.011 0.000 1.551 187 V N 1.994 121.832 119.914 -0.126 0.000 2.374 187 V HA -0.026 4.095 4.120 0.000 0.000 0.241 187 V C 1.466 177.609 176.094 0.081 0.000 1.034 187 V CA 0.288 62.557 62.300 -0.051 0.000 1.037 187 V CB -1.883 29.886 31.823 -0.090 0.000 0.682 187 V HN 0.210 nan 8.190 nan 0.000 0.463 188 Y N 1.375 121.676 120.300 0.003 0.000 2.410 188 Y HA 0.148 4.698 4.550 0.000 0.000 0.356 188 Y C 1.320 177.222 175.900 0.002 0.000 1.259 188 Y CA -0.352 57.747 58.100 -0.002 0.000 1.518 188 Y CB 0.145 38.603 38.460 -0.004 0.000 1.350 188 Y HN 0.247 nan 8.280 nan 0.000 0.699 189 R N 0.000 120.612 120.500 0.187 0.000 2.786 189 R HA 0.000 4.340 4.340 0.000 0.000 0.208 189 R CA 0.000 56.156 56.100 0.093 0.000 0.921 189 R CB 0.000 30.329 30.300 0.049 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535