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_X 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 0.000 177.575 177.584 -0.015 0.000 1.274 36 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 36 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 37 A N -1.302 121.508 122.820 -0.017 0.000 1.820 37 A HA 0.570 4.888 4.320 -0.004 0.000 0.234 37 A C 0.846 178.417 177.584 -0.022 0.000 2.818 37 A CA 0.934 52.961 52.037 -0.018 0.000 2.151 37 A CB -0.847 18.143 19.000 -0.016 0.000 0.285 37 A HN 2.182 nan 8.150 nan 0.000 0.968 38 G N -0.341 108.444 108.800 -0.025 0.000 4.204 38 G HA2 0.171 4.128 3.960 -0.004 0.000 0.198 38 G HA3 0.171 4.128 3.960 -0.004 0.000 0.198 38 G C 0.746 175.625 174.900 -0.035 0.000 0.964 38 G CA 0.827 45.910 45.100 -0.030 0.000 0.914 38 G HN 0.759 nan 8.290 nan 0.000 0.317 39 Q N 1.223 121.004 119.800 -0.032 0.000 2.424 39 Q HA 0.391 4.729 4.340 -0.004 0.000 0.204 39 Q C 1.915 177.894 176.000 -0.035 0.000 0.933 39 Q CA 1.402 57.184 55.803 -0.036 0.000 0.929 39 Q CB 0.042 28.761 28.738 -0.032 0.000 1.037 39 Q HN 0.502 nan 8.270 nan 0.000 0.511 40 G N -0.117 108.665 108.800 -0.030 0.000 2.848 40 G HA2 0.156 4.114 3.960 -0.004 0.000 0.213 40 G HA3 0.156 4.114 3.960 -0.004 0.000 0.213 40 G C 0.009 174.893 174.900 -0.027 0.000 1.101 40 G CA -0.415 44.669 45.100 -0.027 0.000 0.778 40 G HN 0.104 nan 8.290 nan 0.000 0.536 41 K N 0.440 120.823 120.400 -0.028 0.000 2.259 41 K HA 0.713 5.031 4.320 -0.004 0.000 0.252 41 K C -0.513 176.066 176.600 -0.034 0.000 0.936 41 K CA -0.695 55.575 56.287 -0.027 0.000 0.810 41 K CB 2.679 35.166 32.500 -0.021 0.000 1.143 41 K HN 0.093 nan 8.250 nan 0.000 0.427 42 A N 1.801 124.601 122.820 -0.033 0.000 2.271 42 A HA 0.427 4.744 4.320 -0.004 0.000 0.288 42 A C -0.413 177.152 177.584 -0.032 0.000 1.094 42 A CA -0.610 51.404 52.037 -0.040 0.000 0.828 42 A CB 0.286 19.262 19.000 -0.041 0.000 1.091 42 A HN 0.751 nan 8.150 nan 0.000 0.493 43 I N 0.400 120.949 120.570 -0.035 0.000 2.452 43 I HA 0.283 4.451 4.170 -0.004 0.000 0.287 43 I C 0.317 176.423 176.117 -0.019 0.000 1.079 43 I CA 0.055 61.339 61.300 -0.028 0.000 1.387 43 I CB 0.123 38.105 38.000 -0.031 0.000 1.404 43 I HN 0.568 nan 8.210 nan 0.000 0.522 44 K N 6.684 127.075 120.400 -0.016 0.000 2.172 44 K HA 0.708 5.025 4.320 -0.004 0.000 0.276 44 K C -0.218 176.376 176.600 -0.010 0.000 1.013 44 K CA -0.614 55.668 56.287 -0.008 0.000 0.913 44 K CB 1.042 33.540 32.500 -0.004 0.000 1.055 44 K HN 0.843 nan 8.250 nan 0.000 0.461 45 A N 4.444 127.264 122.820 0.001 0.000 2.448 45 A HA 0.207 4.525 4.320 -0.004 0.000 0.239 45 A C 0.533 178.117 177.584 0.001 0.000 1.080 45 A CA -0.451 51.586 52.037 -0.000 0.000 0.779 45 A CB -0.203 18.817 19.000 0.033 0.000 1.026 45 A HN 0.844 nan 8.150 nan 0.000 0.499 46 I N -0.873 119.673 120.570 -0.039 0.000 3.021 46 I HA 0.573 4.741 4.170 -0.004 0.000 0.303 46 I C 0.694 176.873 176.117 0.102 0.000 1.044 46 I CA -0.667 60.618 61.300 -0.024 0.000 1.266 46 I CB 0.781 38.692 38.000 -0.149 0.000 1.447 46 I HN 0.694 nan 8.210 nan 0.000 0.593 47 A N 3.013 125.897 122.820 0.107 0.000 2.545 47 A HA 0.409 4.727 4.320 -0.004 0.000 0.253 47 A C 1.253 178.982 177.584 0.242 0.000 1.074 47 A CA 0.586 52.707 52.037 0.140 0.000 0.760 47 A CB -0.998 18.059 19.000 0.096 0.000 1.005 47 A HN 1.735 nan 8.150 nan 0.000 0.506 48 G N 1.119 110.027 108.800 0.180 0.000 2.213 48 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.236 48 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.236 48 G C -0.012 174.905 174.900 0.028 0.000 0.991 48 G CA 0.501 45.662 45.100 0.102 0.000 0.629 48 G HN 0.811 nan 8.290 nan 0.000 0.517 49 Y N 1.302 121.614 120.300 0.020 0.000 2.534 49 Y HA 0.730 5.278 4.550 -0.004 0.000 0.329 49 Y C 0.793 176.673 175.900 -0.034 0.000 1.154 49 Y CA -0.520 57.581 58.100 0.001 0.000 1.192 49 Y CB 2.095 40.553 38.460 -0.003 0.000 1.275 49 Y HN 0.539 nan 8.280 nan 0.000 0.491 50 S N 0.222 115.947 115.700 0.041 0.000 2.697 50 S HA 0.795 5.263 4.470 -0.004 0.000 0.289 50 S C -1.363 173.134 174.600 -0.172 0.000 1.149 50 S CA -0.917 57.261 58.200 -0.036 0.000 0.850 50 S CB 1.551 64.740 63.200 -0.018 0.000 1.151 50 S HN 0.468 nan 8.310 nan 0.000 0.491 51 I N 1.752 122.268 120.570 -0.090 0.000 2.382 51 I HA 0.376 4.544 4.170 -0.004 0.000 0.286 51 I C -0.476 175.655 176.117 0.023 0.000 1.002 51 I CA -0.431 60.829 61.300 -0.066 0.000 1.135 51 I CB 2.005 40.009 38.000 0.007 0.000 1.288 51 I HN 0.559 nan 8.210 nan 0.000 0.448 52 S N 6.401 122.158 115.700 0.095 0.000 2.480 52 S HA 0.485 4.953 4.470 -0.004 0.000 0.286 52 S C -0.434 174.351 174.600 0.309 0.000 1.180 52 S CA -0.777 57.606 58.200 0.306 0.000 1.075 52 S CB 0.929 64.466 63.200 0.561 0.000 0.996 52 S HN 0.435 nan 8.310 nan 0.000 0.487 53 K N 2.159 122.744 120.400 0.309 0.000 2.316 53 K HA 0.682 5.000 4.320 -0.004 0.000 0.251 53 K C -1.076 175.753 176.600 0.381 0.000 0.934 53 K CA -0.827 55.589 56.287 0.214 0.000 0.802 53 K CB 2.011 34.614 32.500 0.172 0.000 1.171 53 K HN 0.752 nan 8.250 nan 0.000 0.426 54 W N 0.839 122.182 121.300 0.071 0.000 3.005 54 W HA 0.381 5.040 4.660 -0.003 0.000 0.343 54 W C -1.447 175.052 176.519 -0.032 0.000 1.243 54 W CA -0.789 56.574 57.345 0.029 0.000 1.186 54 W CB 0.557 30.025 29.460 0.013 0.000 1.453 54 W HN 0.653 nan 8.180 nan 0.000 0.575 55 E N 1.523 121.841 120.200 0.197 0.000 2.404 55 E HA 0.887 5.235 4.350 -0.004 0.000 0.264 55 E C -1.375 175.234 176.600 0.015 0.000 0.946 55 E CA -1.583 54.759 56.400 -0.096 0.000 0.806 55 E CB 2.254 31.772 29.700 -0.303 0.000 1.334 55 E HN 0.988 nan 8.360 nan 0.000 0.429 56 A N 0.636 123.380 122.820 -0.127 0.000 2.488 56 A HA 0.484 4.802 4.320 -0.004 0.000 0.295 56 A C -1.000 176.514 177.584 -0.116 0.000 1.045 56 A CA -0.666 51.333 52.037 -0.063 0.000 0.703 56 A CB 2.021 21.008 19.000 -0.021 0.000 1.271 56 A HN 0.384 nan 8.150 nan 0.000 0.400 57 S N 0.925 116.578 115.700 -0.078 0.000 2.562 57 S HA 0.592 5.060 4.470 -0.004 0.000 0.275 57 S C 0.889 175.455 174.600 -0.056 0.000 1.281 57 S CA 0.290 58.446 58.200 -0.074 0.000 1.045 57 S CB 0.448 63.618 63.200 -0.050 0.000 0.962 57 S HN 1.732 nan 8.310 nan 0.000 0.503 58 S N 3.530 119.199 115.700 -0.052 0.000 2.624 58 S HA 0.387 4.855 4.470 -0.004 0.000 0.263 58 S C -0.668 173.917 174.600 -0.026 0.000 1.287 58 S CA -0.603 57.576 58.200 -0.035 0.000 0.990 58 S CB 0.434 63.618 63.200 -0.026 0.000 0.950 58 S HN 0.708 nan 8.310 nan 0.000 0.561 59 D N 0.523 120.912 120.400 -0.019 0.000 2.269 59 D HA 0.540 5.178 4.640 -0.004 0.000 0.244 59 D C 0.190 176.483 176.300 -0.013 0.000 0.992 59 D CA -0.310 53.681 54.000 -0.015 0.000 0.894 59 D CB 1.740 42.532 40.800 -0.013 0.000 1.248 59 D HN 0.872 nan 8.370 nan 0.000 0.468 60 A N 1.357 124.170 122.820 -0.012 0.000 2.586 60 A HA 0.203 4.520 4.320 -0.004 0.000 0.231 60 A C 0.120 177.695 177.584 -0.015 0.000 1.055 60 A CA 0.402 52.431 52.037 -0.014 0.000 0.756 60 A CB 0.071 19.064 19.000 -0.012 0.000 0.988 60 A HN 0.623 nan 8.150 nan 0.000 0.509 61 I N 1.457 122.013 120.570 -0.023 0.000 2.571 61 I HA 0.462 4.630 4.170 -0.004 0.000 0.289 61 I C 0.222 176.310 176.117 -0.049 0.000 1.115 61 I CA -0.351 60.930 61.300 -0.032 0.000 1.045 61 I CB 2.128 40.106 38.000 -0.037 0.000 1.238 61 I HN 0.865 nan 8.210 nan 0.000 0.424 62 T N 4.099 118.626 114.554 -0.045 0.000 2.913 62 T HA 0.678 5.026 4.350 -0.004 0.000 0.287 62 T C 0.567 175.217 174.700 -0.084 0.000 1.008 62 T CA -0.382 61.688 62.100 -0.049 0.000 1.067 62 T CB 1.444 70.296 68.868 -0.026 0.000 0.996 62 T HN 0.863 nan 8.240 nan 0.000 0.513 63 A N 2.864 125.636 122.820 -0.081 0.000 2.603 63 A HA 0.234 4.552 4.320 -0.004 0.000 0.235 63 A C 1.337 178.855 177.584 -0.110 0.000 1.035 63 A CA 0.037 52.010 52.037 -0.107 0.000 0.755 63 A CB -0.488 18.476 19.000 -0.060 0.000 0.954 63 A HN 1.001 nan 8.150 nan 0.000 0.511 64 K N -1.552 118.732 120.400 -0.194 0.000 3.495 64 K HA -0.262 4.056 4.320 -0.004 0.000 0.315 64 K C 0.576 177.174 176.600 -0.003 0.000 1.301 64 K CA 1.578 57.825 56.287 -0.066 0.000 0.985 64 K CB -2.807 29.733 32.500 0.067 0.000 1.244 64 K HN 1.625 nan 8.250 nan 0.000 0.433 65 A N 0.863 123.629 122.820 -0.090 0.000 2.296 65 A HA 0.530 4.848 4.320 -0.004 0.000 0.264 65 A C 0.234 177.863 177.584 0.074 0.000 1.097 65 A CA 0.440 52.485 52.037 0.013 0.000 0.811 65 A CB 0.530 19.526 19.000 -0.007 0.000 1.072 65 A HN 0.160 nan 8.150 nan 0.000 0.495 66 T N 2.361 117.014 114.554 0.165 0.000 3.038 66 T HA 0.280 4.628 4.350 -0.004 0.000 0.344 66 T C -0.653 174.184 174.700 0.228 0.000 1.054 66 T CA -0.584 61.680 62.100 0.274 0.000 1.092 66 T CB 0.130 69.231 68.868 0.388 0.000 1.031 66 T HN 0.654 nan 8.240 nan 0.000 0.482 67 N N 1.842 120.642 118.700 0.167 0.000 2.399 67 N HA 0.611 5.349 4.740 -0.004 0.000 0.250 67 N C -0.119 175.451 175.510 0.101 0.000 1.272 67 N CA -0.577 52.536 53.050 0.105 0.000 0.928 67 N CB 0.577 39.094 38.487 0.050 0.000 1.158 67 N HN 0.724 nan 8.380 nan 0.000 0.463 68 A N 1.231 124.050 122.820 -0.001 0.000 2.984 68 A HA 0.302 4.620 4.320 -0.004 0.000 0.320 68 A C 0.117 177.575 177.584 -0.209 0.000 1.142 68 A CA -0.739 51.181 52.037 -0.195 0.000 0.772 68 A CB -0.269 18.626 19.000 -0.174 0.000 1.195 68 A HN 0.621 nan 8.150 nan 0.000 0.459 69 M N 0.640 120.133 119.600 -0.179 0.000 2.202 69 M HA 0.614 5.092 4.480 -0.004 0.000 0.316 69 M C 0.116 176.312 176.300 -0.172 0.000 1.138 69 M CA -0.014 55.206 55.300 -0.134 0.000 1.151 69 M CB 0.551 33.097 32.600 -0.089 0.000 1.422 69 M HN 0.523 nan 8.290 nan 0.000 0.471 70 S N 0.723 116.354 115.700 -0.115 0.000 2.607 70 S HA 0.731 5.198 4.470 -0.004 0.000 0.303 70 S C -0.436 174.131 174.600 -0.055 0.000 1.086 70 S CA -0.976 57.160 58.200 -0.107 0.000 0.995 70 S CB 1.390 64.536 63.200 -0.089 0.000 1.084 70 S HN 0.554 nan 8.310 nan 0.000 0.507 71 I N 2.059 122.603 120.570 -0.043 0.000 2.496 71 I HA 0.263 4.431 4.170 -0.004 0.000 0.285 71 I C 0.326 176.454 176.117 0.020 0.000 1.080 71 I CA 0.665 61.990 61.300 0.041 0.000 1.404 71 I CB 0.738 38.761 38.000 0.038 0.000 1.403 71 I HN 0.706 nan 8.210 nan 0.000 0.539 72 T N 7.145 121.722 114.554 0.038 0.000 2.864 72 T HA 0.481 4.829 4.350 -0.004 0.000 0.299 72 T C -0.183 174.308 174.700 -0.347 0.000 1.011 72 T CA -0.639 61.392 62.100 -0.115 0.000 0.975 72 T CB 0.562 69.363 68.868 -0.111 0.000 0.962 72 T HN 0.080 nan 8.240 nan 0.000 0.448 73 L N 4.658 125.653 121.223 -0.380 0.000 2.483 73 L HA 0.306 4.643 4.340 -0.004 0.000 0.276 73 L C -1.936 174.539 176.870 -0.658 0.000 1.213 73 L CA -1.313 53.141 54.840 -0.644 0.000 0.843 73 L CB -0.463 41.363 42.059 -0.388 0.000 1.107 73 L HN 0.377 nan 8.230 nan 0.000 0.487 74 P HA 0.049 nan 4.420 nan 0.000 0.275 74 P C 0.624 177.781 177.300 -0.238 0.000 1.228 74 P CA -0.244 62.584 63.100 -0.453 0.000 0.786 74 P CB 0.438 31.912 31.700 -0.377 0.000 0.927 75 H N 2.801 121.754 119.070 -0.196 0.000 2.325 75 H HA -0.233 4.320 4.556 -0.005 0.000 0.293 75 H C 0.951 176.210 175.328 -0.116 0.000 1.106 75 H CA 2.402 58.369 56.048 -0.136 0.000 1.247 75 H CB -0.046 29.659 29.762 -0.094 0.000 1.359 75 H HN 0.450 nan 8.280 nan 0.000 0.488 76 E N 0.348 120.601 120.200 0.090 0.000 2.267 76 E HA -0.107 4.241 4.350 -0.004 0.000 0.197 76 E C 2.226 178.796 176.600 -0.050 0.000 0.998 76 E CA 0.794 57.225 56.400 0.052 0.000 0.830 76 E CB -0.205 29.522 29.700 0.046 0.000 0.751 76 E HN 0.503 nan 8.360 nan 0.000 0.491 77 L N -0.182 120.966 121.223 -0.126 0.000 2.640 77 L HA 0.161 4.499 4.340 -0.004 0.000 0.230 77 L C 1.316 178.066 176.870 -0.200 0.000 1.123 77 L CA 0.029 54.765 54.840 -0.174 0.000 0.900 77 L CB 0.290 42.222 42.059 -0.211 0.000 1.146 77 L HN -0.015 nan 8.230 nan 0.000 0.484 78 S N -0.311 115.247 115.700 -0.236 0.000 2.522 78 S HA -0.031 4.437 4.470 -0.004 0.000 0.227 78 S C 1.183 175.664 174.600 -0.198 0.000 0.986 78 S CA 0.276 58.326 58.200 -0.251 0.000 0.929 78 S CB -0.184 62.799 63.200 -0.362 0.000 0.769 78 S HN 0.575 nan 8.310 nan 0.000 0.529 79 S N 1.347 116.949 115.700 -0.163 0.000 2.580 79 S HA 0.190 4.657 4.470 -0.004 0.000 0.266 79 S C 0.887 175.425 174.600 -0.103 0.000 1.354 79 S CA -0.441 57.689 58.200 -0.116 0.000 1.008 79 S CB 0.652 63.802 63.200 -0.083 0.000 0.898 79 S HN 0.075 nan 8.310 nan 0.000 0.555 80 E N 0.908 121.059 120.200 -0.081 0.000 2.072 80 E HA -0.052 4.296 4.350 -0.004 0.000 0.191 80 E C 1.878 178.436 176.600 -0.071 0.000 0.985 80 E CA 1.256 57.613 56.400 -0.071 0.000 0.801 80 E CB -0.300 29.367 29.700 -0.055 0.000 0.750 80 E HN 0.754 nan 8.360 nan 0.000 0.452 81 K N 0.625 120.984 120.400 -0.068 0.000 2.103 81 K HA -0.121 4.197 4.320 -0.004 0.000 0.207 81 K C 1.474 178.019 176.600 -0.091 0.000 1.048 81 K CA 1.592 57.837 56.287 -0.070 0.000 0.930 81 K CB -0.133 32.329 32.500 -0.064 0.000 0.716 81 K HN 0.063 nan 8.250 nan 0.000 0.444 82 N N 0.358 118.994 118.700 -0.107 0.000 2.251 82 N HA -0.044 4.693 4.740 -0.004 0.000 0.181 82 N C 0.984 176.408 175.510 -0.142 0.000 1.019 82 N CA 0.836 53.802 53.050 -0.140 0.000 0.862 82 N CB -0.067 38.327 38.487 -0.155 0.000 0.992 82 N HN 0.194 nan 8.380 nan 0.000 0.429 83 K N 1.031 121.357 120.400 -0.123 0.000 2.589 83 K HA -0.079 4.239 4.320 -0.004 0.000 0.195 83 K C 0.380 176.931 176.600 -0.082 0.000 1.042 83 K CA 0.733 56.955 56.287 -0.108 0.000 0.940 83 K CB 0.004 32.446 32.500 -0.097 0.000 0.776 83 K HN 0.373 nan 8.250 nan 0.000 0.487 84 E N 0.055 120.205 120.200 -0.082 0.000 2.583 84 E HA 0.122 4.470 4.350 -0.004 0.000 0.213 84 E C -0.523 176.043 176.600 -0.057 0.000 0.989 84 E CA -0.215 56.151 56.400 -0.058 0.000 0.991 84 E CB 0.542 30.212 29.700 -0.050 0.000 1.040 84 E HN 0.143 nan 8.360 nan 0.000 0.481 85 L N 2.293 123.464 121.223 -0.086 0.000 2.410 85 L HA 0.138 4.476 4.340 -0.004 0.000 0.273 85 L C 0.502 177.361 176.870 -0.018 0.000 1.152 85 L CA 0.074 54.862 54.840 -0.086 0.000 0.855 85 L CB 0.440 42.399 42.059 -0.167 0.000 1.129 85 L HN -0.139 nan 8.230 nan 0.000 0.463 86 K N 2.446 122.856 120.400 0.017 0.000 2.350 86 K HA 0.280 4.598 4.320 -0.004 0.000 0.279 86 K C -0.512 176.231 176.600 0.238 0.000 1.027 86 K CA -0.481 55.870 56.287 0.107 0.000 0.969 86 K CB 1.419 33.989 32.500 0.117 0.000 0.954 86 K HN 0.283 nan 8.250 nan 0.000 0.474 87 V N 2.110 122.170 119.914 0.244 0.000 2.785 87 V HA 0.212 4.330 4.120 -0.004 0.000 0.300 87 V C 1.047 177.313 176.094 0.287 0.000 1.062 87 V CA 0.103 62.581 62.300 0.297 0.000 1.029 87 V CB 1.534 33.495 31.823 0.230 0.000 1.024 87 V HN 1.080 nan 8.190 nan 0.000 0.477 88 G N 3.532 112.468 108.800 0.227 0.000 2.560 88 G HA2 0.290 4.248 3.960 -0.004 0.000 0.212 88 G HA3 0.290 4.248 3.960 -0.004 0.000 0.212 88 G C 0.156 175.100 174.900 0.073 0.000 2.038 88 G CA -0.477 44.643 45.100 0.034 0.000 0.728 88 G HN 0.536 nan 8.290 nan 0.000 0.784 89 R N -0.949 119.582 120.500 0.052 0.000 2.643 89 R HA 0.676 5.013 4.340 -0.004 0.000 0.272 89 R C -1.354 175.045 176.300 0.165 0.000 0.995 89 R CA -0.456 55.703 56.100 0.099 0.000 1.032 89 R CB 2.301 32.627 30.300 0.042 0.000 1.126 89 R HN 0.174 nan 8.270 nan 0.000 0.505 90 V N 2.652 122.713 119.914 0.245 0.000 2.760 90 V HA 0.389 4.506 4.120 -0.004 0.000 0.309 90 V C -1.244 175.031 176.094 0.302 0.000 1.077 90 V CA -0.860 61.594 62.300 0.257 0.000 0.910 90 V CB 1.951 33.969 31.823 0.325 0.000 1.008 90 V HN 0.466 nan 8.190 nan 0.000 0.424 91 L N 5.183 126.528 121.223 0.203 0.000 2.362 91 L HA 0.810 5.148 4.340 -0.004 0.000 0.271 91 L C -1.194 175.809 176.870 0.223 0.000 1.002 91 L CA -0.336 54.637 54.840 0.222 0.000 0.818 91 L CB 1.746 43.911 42.059 0.177 0.000 1.298 91 L HN 0.693 nan 8.230 nan 0.000 0.420 92 L N 5.476 126.865 121.223 0.276 0.000 2.438 92 L HA 0.690 5.028 4.340 -0.004 0.000 0.270 92 L C -1.723 175.330 176.870 0.305 0.000 0.972 92 L CA -0.293 54.672 54.840 0.209 0.000 0.831 92 L CB 1.312 43.505 42.059 0.224 0.000 1.273 92 L HN 0.860 nan 8.230 nan 0.000 0.405 93 W N 4.325 125.679 121.300 0.089 0.000 3.047 93 W HA 0.659 5.317 4.660 -0.002 0.000 0.341 93 W C -2.436 174.170 176.519 0.145 0.000 1.225 93 W CA -1.167 56.234 57.345 0.095 0.000 1.150 93 W CB 1.142 30.635 29.460 0.054 0.000 1.470 93 W HN 0.312 nan 8.180 nan 0.000 0.578 94 L N 1.677 123.121 121.223 0.368 0.000 2.346 94 L HA 0.793 5.131 4.340 -0.004 0.000 0.274 94 L C 0.405 177.463 176.870 0.312 0.000 1.007 94 L CA -0.919 54.038 54.840 0.196 0.000 0.818 94 L CB 2.080 44.231 42.059 0.154 0.000 1.284 94 L HN 0.680 nan 8.230 nan 0.000 0.424 95 G N 3.372 112.282 108.800 0.183 0.000 2.533 95 G HA2 0.673 4.630 3.960 -0.004 0.000 0.310 95 G HA3 0.673 4.630 3.960 -0.004 0.000 0.310 95 G C -0.792 174.183 174.900 0.124 0.000 1.266 95 G CA -0.344 44.896 45.100 0.233 0.000 0.967 95 G HN 0.344 nan 8.290 nan 0.000 0.493 96 L N 2.118 123.413 121.223 0.121 0.000 2.322 96 L HA 0.534 4.872 4.340 -0.004 0.000 0.269 96 L C -0.130 176.781 176.870 0.067 0.000 1.012 96 L CA -1.378 53.507 54.840 0.076 0.000 0.815 96 L CB 1.654 43.755 42.059 0.070 0.000 1.295 96 L HN 0.094 nan 8.230 nan 0.000 0.438 97 L N 1.971 123.221 121.223 0.046 0.000 2.439 97 L HA 0.150 4.488 4.340 -0.004 0.000 0.269 97 L C -1.249 175.644 176.870 0.039 0.000 1.179 97 L CA -1.179 53.685 54.840 0.040 0.000 0.828 97 L CB 0.356 42.431 42.059 0.027 0.000 1.106 97 L HN 0.366 nan 8.230 nan 0.000 0.467 98 P HA -0.160 nan 4.420 nan 0.000 0.216 98 P C 1.653 178.968 177.300 0.026 0.000 1.150 98 P CA 1.486 64.606 63.100 0.033 0.000 0.843 98 P CB 0.289 32.007 31.700 0.029 0.000 0.787 99 S N -1.149 114.564 115.700 0.022 0.000 2.368 99 S HA -0.077 4.391 4.470 -0.004 0.000 0.224 99 S C 1.055 175.664 174.600 0.015 0.000 1.029 99 S CA 0.387 58.597 58.200 0.016 0.000 0.988 99 S CB -1.716 61.492 63.200 0.013 0.000 0.838 99 S HN -0.082 nan 8.310 nan 0.000 0.462 100 V N 3.280 123.204 119.914 0.017 0.000 2.707 100 V HA 0.207 4.325 4.120 -0.004 0.000 0.291 100 V C 0.861 176.963 176.094 0.013 0.000 1.002 100 V CA 0.367 62.675 62.300 0.013 0.000 1.200 100 V CB -1.831 30.004 31.823 0.019 0.000 0.854 100 V HN 0.690 nan 8.190 nan 0.000 0.462 101 A N 4.779 127.603 122.820 0.006 0.000 2.269 101 A HA 0.973 5.290 4.320 -0.004 0.000 0.319 101 A C 0.734 178.319 177.584 0.001 0.000 1.110 101 A CA 0.251 52.292 52.037 0.006 0.000 0.847 101 A CB 1.150 20.152 19.000 0.003 0.000 1.161 101 A HN 2.138 nan 8.150 nan 0.000 0.497 102 G N -0.351 108.453 108.800 0.005 0.000 2.582 102 G HA2 0.074 4.032 3.960 -0.004 0.000 0.222 102 G HA3 0.074 4.032 3.960 -0.004 0.000 0.222 102 G C -0.352 174.559 174.900 0.019 0.000 1.311 102 G CA -0.045 45.056 45.100 0.003 0.000 0.915 102 G HN 1.059 nan 8.290 nan 0.000 0.528 103 R N -0.322 120.194 120.500 0.028 0.000 2.480 103 R HA 0.645 4.983 4.340 -0.004 0.000 0.306 103 R C -0.412 175.939 176.300 0.085 0.000 0.958 103 R CA -0.934 55.206 56.100 0.067 0.000 0.861 103 R CB 0.702 31.060 30.300 0.097 0.000 1.171 103 R HN 0.494 nan 8.270 nan 0.000 0.445 104 I N 3.539 124.167 120.570 0.097 0.000 2.493 104 I HA 0.451 4.619 4.170 -0.004 0.000 0.298 104 I C -0.292 175.935 176.117 0.182 0.000 0.998 104 I CA -0.761 60.613 61.300 0.124 0.000 1.137 104 I CB 1.682 39.738 38.000 0.093 0.000 1.310 104 I HN 0.589 nan 8.210 nan 0.000 0.445 105 K N 3.599 124.154 120.400 0.259 0.000 2.469 105 K HA 0.910 5.228 4.320 -0.004 0.000 0.254 105 K C -1.179 175.701 176.600 0.466 0.000 0.939 105 K CA -0.717 55.744 56.287 0.290 0.000 0.812 105 K CB 3.249 35.813 32.500 0.106 0.000 1.301 105 K HN 0.788 nan 8.250 nan 0.000 0.433 106 A N 0.786 123.892 122.820 0.476 0.000 2.609 106 A HA 0.870 5.188 4.320 -0.004 0.000 0.291 106 A C -1.301 176.443 177.584 0.266 0.000 1.096 106 A CA -0.702 51.568 52.037 0.388 0.000 0.684 106 A CB 1.003 20.141 19.000 0.229 0.000 1.282 106 A HN 1.050 nan 8.150 nan 0.000 0.412 107 C N -1.363 118.009 119.300 0.120 0.000 3.231 107 C HA 0.768 5.226 4.460 -0.004 0.000 0.343 107 C C -1.460 173.587 174.990 0.095 0.000 1.349 107 C CA -0.672 58.425 59.018 0.132 0.000 1.209 107 C CB 0.586 28.311 27.740 -0.026 0.000 1.475 107 C HN 1.100 nan 8.230 nan 0.000 0.460 108 V N 1.732 121.710 119.914 0.106 0.000 2.448 108 V HA 0.911 5.029 4.120 -0.004 0.000 0.295 108 V C 0.505 176.635 176.094 0.061 0.000 1.025 108 V CA 0.810 63.082 62.300 -0.048 0.000 0.859 108 V CB 0.984 32.613 31.823 -0.323 0.000 0.988 108 V HN 1.725 nan 8.190 nan 0.000 0.431 109 A N 3.900 126.802 122.820 0.136 0.000 2.581 109 A HA 0.750 5.067 4.320 -0.004 0.000 0.290 109 A C -0.726 176.972 177.584 0.189 0.000 1.119 109 A CA -0.830 51.312 52.037 0.174 0.000 0.670 109 A CB 1.136 20.194 19.000 0.097 0.000 1.280 109 A HN 0.695 nan 8.150 nan 0.000 0.425 110 E N 0.816 121.104 120.200 0.148 0.000 2.392 110 E HA 0.208 4.555 4.350 -0.004 0.000 0.259 110 E C -0.672 176.027 176.600 0.165 0.000 1.108 110 E CA -0.394 56.077 56.400 0.118 0.000 0.916 110 E CB 0.408 30.159 29.700 0.085 0.000 0.989 110 E HN 0.434 nan 8.360 nan 0.000 0.432 111 K N 1.810 122.290 120.400 0.132 0.000 2.504 111 K HA -0.120 4.198 4.320 -0.004 0.000 0.278 111 K C -0.158 176.528 176.600 0.144 0.000 1.025 111 K CA 0.652 57.040 56.287 0.168 0.000 1.093 111 K CB 0.205 32.757 32.500 0.086 0.000 0.873 111 K HN 0.254 nan 8.250 nan 0.000 0.483 112 Q N 1.545 121.458 119.800 0.188 0.000 2.266 112 Q HA 0.388 4.725 4.340 -0.004 0.000 0.261 112 Q C 0.362 176.391 176.000 0.048 0.000 0.985 112 Q CA -0.041 55.782 55.803 0.033 0.000 0.873 112 Q CB 1.831 30.459 28.738 -0.183 0.000 1.306 112 Q HN 0.658 nan 8.270 nan 0.000 0.447 113 A N 2.699 125.530 122.820 0.018 0.000 1.898 113 A HA -0.074 4.243 4.320 -0.004 0.000 0.216 113 A C 0.399 177.999 177.584 0.027 0.000 1.181 113 A CA 1.205 53.257 52.037 0.025 0.000 0.620 113 A CB 0.068 19.076 19.000 0.014 0.000 0.819 113 A HN 0.569 nan 8.150 nan 0.000 0.442 114 Q N -1.890 117.911 119.800 0.002 0.000 2.339 114 Q HA 0.690 5.028 4.340 -0.004 0.000 0.268 114 Q C 0.557 176.538 176.000 -0.032 0.000 1.027 114 Q CA 0.295 56.102 55.803 0.007 0.000 0.759 114 Q CB 1.533 30.273 28.738 0.002 0.000 1.244 114 Q HN 0.283 nan 8.270 nan 0.000 0.464 115 A N 3.831 126.671 122.820 0.034 0.000 1.869 115 A HA -0.252 4.065 4.320 -0.004 0.000 0.218 115 A C 1.545 179.115 177.584 -0.023 0.000 1.203 115 A CA 1.893 53.944 52.037 0.024 0.000 0.638 115 A CB -0.491 18.662 19.000 0.256 0.000 0.831 115 A HN 0.868 nan 8.150 nan 0.000 0.450 116 E N -0.505 119.753 120.200 0.097 0.000 2.136 116 E HA -0.313 4.035 4.350 -0.004 0.000 0.208 116 E C 2.263 178.931 176.600 0.112 0.000 1.035 116 E CA 1.613 58.092 56.400 0.130 0.000 0.838 116 E CB -0.617 29.123 29.700 0.067 0.000 0.748 116 E HN 0.635 nan 8.360 nan 0.000 0.459 117 A N 1.127 123.947 122.820 -0.000 0.000 2.131 117 A HA -0.079 4.239 4.320 -0.004 0.000 0.220 117 A C 2.387 179.914 177.584 -0.095 0.000 1.158 117 A CA 1.722 53.740 52.037 -0.031 0.000 0.665 117 A CB -0.459 18.511 19.000 -0.050 0.000 0.795 117 A HN 0.300 nan 8.150 nan 0.000 0.460 118 A N -0.452 122.202 122.820 -0.276 0.000 1.917 118 A HA -0.138 4.180 4.320 -0.004 0.000 0.219 118 A C 1.812 179.222 177.584 -0.291 0.000 1.182 118 A CA 1.673 53.429 52.037 -0.469 0.000 0.633 118 A CB -0.889 17.466 19.000 -1.074 0.000 0.819 118 A HN 0.535 nan 8.150 nan 0.000 0.448 119 F N 0.053 119.938 119.950 -0.108 0.000 2.408 119 F HA -0.140 4.385 4.527 -0.004 0.000 0.300 119 F C 2.541 178.313 175.800 -0.045 0.000 1.090 119 F CA 1.478 59.449 58.000 -0.050 0.000 1.427 119 F CB -0.232 38.725 39.000 -0.071 0.000 1.070 119 F HN 0.340 nan 8.300 nan 0.000 0.549 120 Q N -0.448 119.403 119.800 0.085 0.000 2.398 120 Q HA 0.005 4.343 4.340 -0.004 0.000 0.204 120 Q C 1.878 177.887 176.000 0.015 0.000 0.932 120 Q CA 1.136 56.964 55.803 0.042 0.000 0.916 120 Q CB 0.348 29.098 28.738 0.018 0.000 1.024 120 Q HN 0.502 nan 8.270 nan 0.000 0.504 121 V N -4.560 115.351 119.914 -0.004 0.000 3.548 121 V HA 0.444 4.561 4.120 -0.004 0.000 0.279 121 V C 0.750 176.849 176.094 0.008 0.000 1.446 121 V CA -0.140 62.156 62.300 -0.006 0.000 1.023 121 V CB 0.036 31.848 31.823 -0.018 0.000 0.820 121 V HN 0.048 nan 8.190 nan 0.000 0.438 122 A N 1.046 123.872 122.820 0.010 0.000 2.511 122 A HA 0.493 4.811 4.320 -0.004 0.000 0.242 122 A C 0.838 178.474 177.584 0.086 0.000 1.069 122 A CA 0.024 52.105 52.037 0.074 0.000 0.763 122 A CB 0.031 19.067 19.000 0.059 0.000 1.001 122 A HN 0.536 nan 8.150 nan 0.000 0.498 123 L N 0.925 122.227 121.223 0.131 0.000 2.627 123 L HA 0.306 4.644 4.340 -0.004 0.000 0.233 123 L C 0.876 177.695 176.870 -0.085 0.000 1.144 123 L CA 0.804 55.661 54.840 0.029 0.000 0.892 123 L CB -0.872 41.195 42.059 0.013 0.000 1.039 123 L HN 0.851 nan 8.230 nan 0.000 0.442 124 A N -0.624 122.141 122.820 -0.092 0.000 2.590 124 A HA 0.638 4.956 4.320 -0.004 0.000 0.296 124 A C -1.378 176.163 177.584 -0.073 0.000 1.050 124 A CA -0.444 51.444 52.037 -0.248 0.000 0.697 124 A CB 1.346 19.924 19.000 -0.704 0.000 1.277 124 A HN -0.205 nan 8.150 nan 0.000 0.411 125 V N 0.766 120.677 119.914 -0.005 0.000 2.686 125 V HA 0.729 4.847 4.120 -0.004 0.000 0.306 125 V C 0.417 176.582 176.094 0.117 0.000 1.065 125 V CA -0.196 62.179 62.300 0.125 0.000 0.894 125 V CB 1.801 33.751 31.823 0.212 0.000 1.004 125 V HN 1.832 nan 8.190 nan 0.000 0.424 126 A N 2.813 125.734 122.820 0.169 0.000 2.309 126 A HA 0.627 4.945 4.320 -0.004 0.000 0.290 126 A C -0.384 177.302 177.584 0.170 0.000 1.206 126 A CA -0.024 52.108 52.037 0.158 0.000 0.850 126 A CB 0.185 19.297 19.000 0.186 0.000 1.118 126 A HN 0.793 nan 8.150 nan 0.000 0.523 127 D N 2.269 122.746 120.400 0.127 0.000 2.549 127 D HA 0.225 4.863 4.640 -0.004 0.000 0.251 127 D C 1.212 177.569 176.300 0.094 0.000 1.153 127 D CA 0.205 54.273 54.000 0.113 0.000 0.861 127 D CB 1.638 42.487 40.800 0.081 0.000 1.207 127 D HN 0.409 nan 8.370 nan 0.000 0.543 128 S N 1.905 117.664 115.700 0.099 0.000 2.465 128 S HA -0.200 4.268 4.470 -0.004 0.000 0.241 128 S C 1.605 176.242 174.600 0.062 0.000 1.000 128 S CA 1.395 59.646 58.200 0.084 0.000 0.964 128 S CB -0.308 62.941 63.200 0.083 0.000 0.763 128 S HN 0.391 nan 8.310 nan 0.000 0.512 129 S N 0.386 116.118 115.700 0.054 0.000 2.558 129 S HA 0.226 4.694 4.470 -0.004 0.000 0.217 129 S C 0.673 175.292 174.600 0.031 0.000 0.975 129 S CA -0.445 57.778 58.200 0.039 0.000 0.912 129 S CB -0.113 63.107 63.200 0.033 0.000 0.776 129 S HN 0.290 nan 8.310 nan 0.000 0.526 130 K N 1.386 121.806 120.400 0.034 0.000 2.148 130 K HA 0.357 4.675 4.320 -0.004 0.000 0.239 130 K C 0.970 177.583 176.600 0.021 0.000 1.018 130 K CA -0.635 55.666 56.287 0.024 0.000 0.923 130 K CB 0.364 32.879 32.500 0.025 0.000 1.117 130 K HN 0.008 nan 8.250 nan 0.000 0.477 131 E N 0.371 120.577 120.200 0.010 0.000 2.077 131 E HA -0.056 4.291 4.350 -0.004 0.000 0.193 131 E C 0.172 176.773 176.600 0.002 0.000 0.989 131 E CA 0.978 57.380 56.400 0.003 0.000 0.800 131 E CB 0.180 29.877 29.700 -0.005 0.000 0.746 131 E HN 0.196 nan 8.360 nan 0.000 0.452 132 V N 1.958 121.874 119.914 0.003 0.000 2.334 132 V HA 0.137 4.255 4.120 -0.004 0.000 0.281 132 V C 0.161 176.271 176.094 0.028 0.000 1.016 132 V CA -0.446 61.854 62.300 -0.001 0.000 0.832 132 V CB 1.791 33.604 31.823 -0.016 0.000 0.999 132 V HN -0.195 nan 8.190 nan 0.000 0.439 133 V N 4.928 124.873 119.914 0.052 0.000 2.096 133 V HA 0.699 4.817 4.120 -0.004 0.000 0.259 133 V C 0.612 176.793 176.094 0.145 0.000 1.420 133 V CA 0.317 62.677 62.300 0.100 0.000 1.336 133 V CB -0.244 31.654 31.823 0.124 0.000 1.394 133 V HN 0.984 nan 8.190 nan 0.000 0.494 134 A N 2.531 125.417 122.820 0.111 0.000 2.609 134 A HA 0.971 5.289 4.320 -0.004 0.000 0.291 134 A C -0.767 176.862 177.584 0.075 0.000 1.096 134 A CA -0.221 51.901 52.037 0.142 0.000 0.684 134 A CB 1.881 20.946 19.000 0.107 0.000 1.282 134 A HN 0.992 nan 8.150 nan 0.000 0.412 135 A N 0.672 123.540 122.820 0.079 0.000 2.357 135 A HA 0.670 4.988 4.320 -0.004 0.000 0.295 135 A C -0.771 176.734 177.584 -0.132 0.000 1.121 135 A CA -0.335 51.655 52.037 -0.079 0.000 0.742 135 A CB 0.784 19.760 19.000 -0.040 0.000 1.181 135 A HN 1.521 nan 8.150 nan 0.000 0.454 136 M N 3.417 122.880 119.600 -0.228 0.000 2.047 136 M HA 0.523 5.000 4.480 -0.004 0.000 0.342 136 M C -1.969 174.177 176.300 -0.257 0.000 1.058 136 M CA -0.543 54.679 55.300 -0.129 0.000 0.991 136 M CB -0.159 32.402 32.600 -0.064 0.000 1.474 136 M HN 0.490 nan 8.290 nan 0.000 0.419 137 Y N 4.183 124.509 120.300 0.043 0.000 2.600 137 Y HA 0.252 4.800 4.550 -0.003 0.000 0.351 137 Y C 1.563 177.441 175.900 -0.035 0.000 1.042 137 Y CA -0.069 58.017 58.100 -0.022 0.000 1.333 137 Y CB 0.100 38.560 38.460 0.000 0.000 1.172 137 Y HN 0.716 nan 8.280 nan 0.000 0.517 138 T N 0.684 115.242 114.554 0.007 0.000 2.821 138 T HA -0.125 4.223 4.350 -0.004 0.000 0.267 138 T C 0.788 175.482 174.700 -0.010 0.000 1.046 138 T CA 1.772 63.869 62.100 -0.005 0.000 1.139 138 T CB 0.016 68.863 68.868 -0.036 0.000 0.871 138 T HN 0.646 nan 8.240 nan 0.000 0.454 139 D N -0.816 119.559 120.400 -0.042 0.000 2.516 139 D HA 0.320 4.958 4.640 -0.004 0.000 0.241 139 D C 1.866 178.086 176.300 -0.133 0.000 1.246 139 D CA 0.240 54.206 54.000 -0.056 0.000 0.808 139 D CB 0.224 40.996 40.800 -0.047 0.000 1.147 139 D HN 0.273 nan 8.370 nan 0.000 0.527 140 A N 0.707 123.367 122.820 -0.267 0.000 1.958 140 A HA -0.168 4.150 4.320 -0.004 0.000 0.221 140 A C 1.356 178.481 177.584 -0.764 0.000 1.178 140 A CA 1.400 53.071 52.037 -0.611 0.000 0.642 140 A CB -0.664 17.764 19.000 -0.953 0.000 0.816 140 A HN 0.238 nan 8.150 nan 0.000 0.453 141 F N -1.762 118.216 119.950 0.048 0.000 2.729 141 F HA 0.301 4.827 4.527 -0.002 0.000 0.315 141 F C 0.734 176.562 175.800 0.047 0.000 1.102 141 F CA -0.691 57.325 58.000 0.028 0.000 1.204 141 F CB 0.285 39.286 39.000 0.002 0.000 1.052 141 F HN -0.016 nan 8.300 nan 0.000 0.551 142 R N 1.257 121.831 120.500 0.124 0.000 2.484 142 R HA 0.356 4.693 4.340 -0.004 0.000 0.293 142 R C 1.223 177.585 176.300 0.104 0.000 1.023 142 R CA 1.441 57.604 56.100 0.104 0.000 1.037 142 R CB 0.201 30.526 30.300 0.041 0.000 0.951 142 R HN 0.523 nan 8.270 nan 0.000 0.418 143 G N 2.347 111.222 108.800 0.124 0.000 2.345 143 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.218 143 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.218 143 G C 0.281 175.245 174.900 0.107 0.000 1.058 143 G CA 0.032 45.196 45.100 0.105 0.000 0.632 143 G HN 0.946 nan 8.290 nan 0.000 0.508 144 A N 0.138 123.035 122.820 0.128 0.000 2.307 144 A HA 0.719 5.037 4.320 -0.004 0.000 0.271 144 A C 0.972 178.615 177.584 0.098 0.000 1.188 144 A CA 1.842 53.946 52.037 0.112 0.000 0.810 144 A CB -0.045 19.043 19.000 0.146 0.000 1.123 144 A HN 2.063 nan 8.150 nan 0.000 0.509 145 T N -2.635 111.957 114.554 0.063 0.000 2.901 145 T HA 0.615 4.963 4.350 -0.004 0.000 0.293 145 T C -0.115 174.596 174.700 0.018 0.000 1.084 145 T CA -0.827 61.298 62.100 0.042 0.000 1.008 145 T CB 0.375 69.251 68.868 0.012 0.000 1.170 145 T HN 0.529 nan 8.240 nan 0.000 0.509 146 L N 1.238 122.459 121.223 -0.004 0.000 2.483 146 L HA 0.399 4.737 4.340 -0.004 0.000 0.277 146 L C 2.025 178.868 176.870 -0.044 0.000 1.248 146 L CA 1.007 55.833 54.840 -0.023 0.000 0.825 146 L CB -0.549 41.460 42.059 -0.084 0.000 1.096 146 L HN 1.253 nan 8.230 nan 0.000 0.512 147 G N 0.071 108.839 108.800 -0.055 0.000 2.640 147 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.226 147 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.226 147 G C 0.709 175.579 174.900 -0.049 0.000 1.222 147 G CA 0.449 45.512 45.100 -0.061 0.000 0.729 147 G HN 0.690 nan 8.290 nan 0.000 0.516 148 D N 1.034 121.412 120.400 -0.036 0.000 2.178 148 D HA 0.066 4.704 4.640 -0.004 0.000 0.202 148 D C 2.608 178.870 176.300 -0.064 0.000 0.974 148 D CA 1.037 55.018 54.000 -0.031 0.000 0.841 148 D CB -0.279 40.518 40.800 -0.005 0.000 0.953 148 D HN 0.499 nan 8.370 nan 0.000 0.478 149 L N 0.098 121.273 121.223 -0.080 0.000 2.261 149 L HA -0.132 4.206 4.340 -0.004 0.000 0.216 149 L C 2.036 178.849 176.870 -0.094 0.000 1.114 149 L CA 0.554 55.317 54.840 -0.128 0.000 0.777 149 L CB -0.383 41.636 42.059 -0.067 0.000 0.910 149 L HN 0.133 nan 8.230 nan 0.000 0.440 150 L N -0.337 120.845 121.223 -0.068 0.000 2.291 150 L HA -0.120 4.218 4.340 -0.004 0.000 0.214 150 L C 1.758 178.591 176.870 -0.062 0.000 1.120 150 L CA 0.665 55.468 54.840 -0.063 0.000 0.799 150 L CB -0.382 41.639 42.059 -0.064 0.000 0.925 150 L HN 0.350 nan 8.230 nan 0.000 0.446 151 N N -0.318 118.347 118.700 -0.058 0.000 2.398 151 N HA 0.164 4.902 4.740 -0.004 0.000 0.188 151 N C 0.412 175.895 175.510 -0.045 0.000 1.122 151 N CA 0.351 53.377 53.050 -0.041 0.000 0.866 151 N CB 0.460 38.932 38.487 -0.024 0.000 0.970 151 N HN 0.270 nan 8.380 nan 0.000 0.462 152 L N 0.286 121.457 121.223 -0.086 0.000 2.416 152 L HA 0.368 4.706 4.340 -0.004 0.000 0.263 152 L C 0.401 177.199 176.870 -0.120 0.000 1.065 152 L CA -0.614 54.164 54.840 -0.103 0.000 0.798 152 L CB 0.872 42.796 42.059 -0.225 0.000 1.267 152 L HN -0.104 nan 8.230 nan 0.000 0.467 153 Q N 0.636 120.351 119.800 -0.142 0.000 2.456 153 Q HA 0.541 4.879 4.340 -0.004 0.000 0.284 153 Q C -1.395 174.395 176.000 -0.350 0.000 1.061 153 Q CA -0.687 54.939 55.803 -0.295 0.000 0.799 153 Q CB 3.312 31.754 28.738 -0.493 0.000 1.445 153 Q HN 0.462 nan 8.270 nan 0.000 0.411 154 I N 2.105 122.434 120.570 -0.401 0.000 2.354 154 I HA 0.283 4.451 4.170 -0.004 0.000 0.286 154 I C -1.112 174.794 176.117 -0.352 0.000 1.007 154 I CA -0.571 60.572 61.300 -0.262 0.000 1.167 154 I CB 0.573 38.483 38.000 -0.151 0.000 1.320 154 I HN 0.443 nan 8.210 nan 0.000 0.458 155 Y N 6.530 126.797 120.300 -0.055 0.000 2.313 155 Y HA 0.438 4.986 4.550 -0.002 0.000 0.332 155 Y C -0.174 175.812 175.900 0.144 0.000 1.071 155 Y CA -0.576 57.526 58.100 0.003 0.000 1.169 155 Y CB 1.168 39.547 38.460 -0.134 0.000 1.192 155 Y HN 0.378 nan 8.280 nan 0.000 0.487 156 L N 5.792 127.217 121.223 0.337 0.000 2.372 156 L HA 0.432 4.770 4.340 -0.004 0.000 0.274 156 L C -1.659 175.436 176.870 0.375 0.000 0.988 156 L CA -1.083 53.956 54.840 0.332 0.000 0.833 156 L CB 0.702 42.851 42.059 0.150 0.000 1.236 156 L HN 0.592 nan 8.230 nan 0.000 0.410 157 Y N 4.622 125.078 120.300 0.260 0.000 2.487 157 Y HA 0.858 5.406 4.550 -0.003 0.000 0.337 157 Y C -0.775 175.139 175.900 0.023 0.000 1.076 157 Y CA -0.428 57.721 58.100 0.080 0.000 1.115 157 Y CB 1.872 40.243 38.460 -0.148 0.000 1.235 157 Y HN 0.797 nan 8.280 nan 0.000 0.468 158 A N 2.414 124.692 122.820 -0.904 0.000 2.455 158 A HA 0.435 4.753 4.320 -0.004 0.000 0.300 158 A C 0.139 177.158 177.584 -0.942 0.000 1.040 158 A CA -0.169 51.483 52.037 -0.641 0.000 0.697 158 A CB 0.952 19.783 19.000 -0.282 0.000 1.265 158 A HN 1.034 nan 8.150 nan 0.000 0.407 159 S N 0.976 116.387 115.700 -0.482 0.000 2.489 159 S HA 0.116 4.584 4.470 -0.004 0.000 0.228 159 S C 0.371 174.880 174.600 -0.150 0.000 0.995 159 S CA 0.910 58.972 58.200 -0.231 0.000 0.934 159 S CB -0.181 63.032 63.200 0.022 0.000 0.771 159 S HN 0.736 nan 8.310 nan 0.000 0.522 160 E N -0.020 120.091 120.200 -0.148 0.000 2.433 160 E HA 0.665 5.013 4.350 -0.004 0.000 0.273 160 E C -1.143 175.400 176.600 -0.095 0.000 0.950 160 E CA -1.145 55.201 56.400 -0.090 0.000 0.796 160 E CB 1.817 31.486 29.700 -0.050 0.000 1.330 160 E HN 0.229 nan 8.360 nan 0.000 0.455 161 A N 0.925 123.707 122.820 -0.064 0.000 2.511 161 A HA 0.346 4.664 4.320 -0.004 0.000 0.242 161 A C -0.325 177.231 177.584 -0.046 0.000 1.069 161 A CA 0.011 52.016 52.037 -0.053 0.000 0.763 161 A CB 0.093 19.072 19.000 -0.035 0.000 1.001 161 A HN 0.239 nan 8.150 nan 0.000 0.498 162 V N 5.691 125.579 119.914 -0.044 0.000 2.569 162 V HA 0.312 4.429 4.120 -0.004 0.000 0.301 162 V C -2.304 173.776 176.094 -0.023 0.000 1.044 162 V CA -1.364 60.917 62.300 -0.032 0.000 0.874 162 V CB 1.828 33.630 31.823 -0.036 0.000 1.002 162 V HN 0.825 nan 8.190 nan 0.000 0.424 163 P HA 0.129 nan 4.420 nan 0.000 0.270 163 P C -0.237 177.056 177.300 -0.012 0.000 1.221 163 P CA 0.219 63.312 63.100 -0.011 0.000 0.788 163 P CB 0.490 32.185 31.700 -0.007 0.000 0.904 164 A N 2.056 124.870 122.820 -0.011 0.000 2.332 164 A HA 0.290 4.608 4.320 -0.004 0.000 0.258 164 A C 0.697 178.274 177.584 -0.012 0.000 1.087 164 A CA -0.046 51.983 52.037 -0.012 0.000 0.802 164 A CB -0.166 18.827 19.000 -0.011 0.000 1.042 164 A HN 0.615 nan 8.150 nan 0.000 0.489 165 K N -1.460 118.930 120.400 -0.016 0.000 3.529 165 K HA -0.259 4.058 4.320 -0.004 0.000 0.313 165 K C 1.070 177.662 176.600 -0.013 0.000 1.316 165 K CA 1.611 57.888 56.287 -0.017 0.000 0.988 165 K CB -2.397 30.096 32.500 -0.011 0.000 1.252 165 K HN 1.262 nan 8.250 nan 0.000 0.438 166 A N 0.546 123.361 122.820 -0.009 0.000 2.206 166 A HA 0.229 4.547 4.320 -0.004 0.000 0.211 166 A C 0.700 178.284 177.584 -0.000 0.000 1.158 166 A CA 0.901 52.937 52.037 -0.002 0.000 0.761 166 A CB 0.466 19.465 19.000 -0.001 0.000 0.801 166 A HN 0.040 nan 8.150 nan 0.000 0.473 167 V N 0.472 120.378 119.914 -0.013 0.000 2.569 167 V HA 0.318 4.436 4.120 -0.004 0.000 0.301 167 V C -0.909 175.147 176.094 -0.063 0.000 1.044 167 V CA -0.603 61.687 62.300 -0.018 0.000 0.874 167 V CB 1.920 33.739 31.823 -0.005 0.000 1.002 167 V HN 0.010 nan 8.190 nan 0.000 0.424 168 V N 5.677 125.531 119.914 -0.101 0.000 2.394 168 V HA 0.459 4.577 4.120 -0.004 0.000 0.282 168 V C -0.102 175.770 176.094 -0.369 0.000 1.031 168 V CA -0.629 61.525 62.300 -0.243 0.000 0.881 168 V CB 1.931 33.577 31.823 -0.295 0.000 0.982 168 V HN 0.584 nan 8.190 nan 0.000 0.451 169 V N 5.353 125.034 119.914 -0.389 0.000 2.333 169 V HA 0.352 4.469 4.120 -0.004 0.000 0.274 169 V C 0.007 175.742 176.094 -0.598 0.000 1.028 169 V CA -0.631 61.443 62.300 -0.377 0.000 0.851 169 V CB 0.522 32.224 31.823 -0.203 0.000 1.000 169 V HN 0.782 nan 8.190 nan 0.000 0.456 170 H N 4.792 123.487 119.070 -0.624 0.000 2.502 170 H HA 0.525 5.079 4.556 -0.003 0.000 0.327 170 H C -0.705 174.268 175.328 -0.591 0.000 1.099 170 H CA -0.511 55.065 56.048 -0.787 0.000 1.323 170 H CB 2.299 31.064 29.762 -1.661 0.000 1.450 170 H HN 0.363 nan 8.280 nan 0.000 0.502 171 L N 2.820 123.763 121.223 -0.468 0.000 2.385 171 L HA 0.287 4.625 4.340 -0.004 0.000 0.273 171 L C -0.590 175.972 176.870 -0.514 0.000 0.990 171 L CA -0.344 54.176 54.840 -0.533 0.000 0.821 171 L CB 1.829 43.361 42.059 -0.879 0.000 1.279 171 L HN 0.619 nan 8.230 nan 0.000 0.412 172 E N 4.172 124.223 120.200 -0.248 0.000 2.244 172 E HA 0.515 4.863 4.350 -0.004 0.000 0.260 172 E C -1.459 175.099 176.600 -0.070 0.000 0.884 172 E CA -0.631 55.700 56.400 -0.114 0.000 0.777 172 E CB 2.389 32.132 29.700 0.071 0.000 1.197 172 E HN 0.306 nan 8.360 nan 0.000 0.416 173 V N 2.813 122.702 119.914 -0.043 0.000 2.417 173 V HA 0.209 4.327 4.120 -0.004 0.000 0.291 173 V C 0.048 176.207 176.094 0.108 0.000 1.024 173 V CA -0.741 61.609 62.300 0.084 0.000 0.861 173 V CB 1.541 33.483 31.823 0.199 0.000 0.985 173 V HN 0.659 nan 8.190 nan 0.000 0.436 174 E N 5.248 125.507 120.200 0.098 0.000 2.167 174 E HA 0.489 4.837 4.350 -0.004 0.000 0.284 174 E C -0.885 175.844 176.600 0.216 0.000 1.016 174 E CA -0.402 56.034 56.400 0.059 0.000 0.817 174 E CB 0.698 30.422 29.700 0.039 0.000 1.080 174 E HN 0.976 nan 8.360 nan 0.000 0.397 175 H N 0.319 119.586 119.070 0.329 0.000 2.977 175 H HA 0.406 4.960 4.556 -0.004 0.000 0.350 175 H C -0.994 174.411 175.328 0.129 0.000 1.238 175 H CA -1.006 55.236 56.048 0.324 0.000 1.124 175 H CB 0.293 30.150 29.762 0.159 0.000 1.866 175 H HN 0.147 nan 8.280 nan 0.000 0.550 176 V N 1.534 121.427 119.914 -0.036 0.000 2.673 176 V HA 0.036 4.154 4.120 -0.004 0.000 0.303 176 V C 1.047 177.126 176.094 -0.025 0.000 1.046 176 V CA -0.063 61.940 62.300 -0.496 0.000 1.126 176 V CB 0.170 31.724 31.823 -0.447 0.000 0.934 176 V HN 0.703 nan 8.190 nan 0.000 0.487 177 R N 6.743 127.177 120.500 -0.109 0.000 2.458 177 R HA 0.145 4.483 4.340 -0.004 0.000 0.303 177 R C -1.982 174.245 176.300 -0.122 0.000 1.013 177 R CA -1.123 54.962 56.100 -0.025 0.000 1.026 177 R CB 0.456 30.732 30.300 -0.039 0.000 0.948 177 R HN 0.575 nan 8.270 nan 0.000 0.417 178 P HA -0.006 nan 4.420 nan 0.000 0.270 178 P C -0.810 176.184 177.300 -0.510 0.000 1.223 178 P CA -0.128 62.829 63.100 -0.240 0.000 0.785 178 P CB 0.638 32.238 31.700 -0.166 0.000 0.923 179 T N -0.814 113.464 114.554 -0.460 0.000 2.875 179 T HA 0.628 4.976 4.350 -0.004 0.000 0.284 179 T C 0.012 174.384 174.700 -0.546 0.000 0.995 179 T CA -0.528 61.202 62.100 -0.617 0.000 1.060 179 T CB 0.230 68.942 68.868 -0.259 0.000 0.967 179 T HN 0.230 nan 8.240 nan 0.000 0.476 180 F N -0.623 119.320 119.950 -0.012 0.000 2.523 180 F HA 0.578 5.103 4.527 -0.004 0.000 0.329 180 F C 0.327 176.111 175.800 -0.026 0.000 1.061 180 F CA -2.165 55.822 58.000 -0.021 0.000 0.967 180 F CB 0.152 39.132 39.000 -0.033 0.000 1.218 180 F HN 0.388 nan 8.300 nan 0.000 0.480 181 D N 0.985 121.501 120.400 0.193 0.000 2.425 181 D HA 0.045 4.683 4.640 -0.004 0.000 0.247 181 D C -0.002 176.303 176.300 0.009 0.000 1.147 181 D CA 0.526 54.585 54.000 0.099 0.000 0.879 181 D CB 0.805 41.633 40.800 0.046 0.000 1.179 181 D HN 0.528 nan 8.370 nan 0.000 0.456 182 D N 2.324 122.710 120.400 -0.024 0.000 2.433 182 D HA 0.076 4.714 4.640 -0.004 0.000 0.211 182 D C -0.326 175.545 176.300 -0.714 0.000 1.114 182 D CA 0.112 53.892 54.000 -0.368 0.000 0.837 182 D CB 0.463 40.968 40.800 -0.491 0.000 0.984 182 D HN 0.255 nan 8.370 nan 0.000 0.505 183 F N -0.316 119.582 119.950 -0.088 0.000 2.576 183 F HA 0.406 4.931 4.527 -0.004 0.000 0.313 183 F C 0.136 175.885 175.800 -0.085 0.000 1.078 183 F CA -1.149 56.819 58.000 -0.053 0.000 0.921 183 F CB 1.223 40.239 39.000 0.027 0.000 1.232 183 F HN -0.331 nan 8.300 nan 0.000 0.459 184 F N 0.552 120.628 119.950 0.209 0.000 2.380 184 F HA 0.327 4.851 4.527 -0.004 0.000 0.325 184 F C 1.091 176.975 175.800 0.140 0.000 1.136 184 F CA -0.227 57.855 58.000 0.137 0.000 1.171 184 F CB 0.826 39.895 39.000 0.115 0.000 1.230 184 F HN 0.338 nan 8.300 nan 0.000 0.554 185 T N 3.863 118.604 114.554 0.312 0.000 2.946 185 T HA 0.063 4.410 4.350 -0.004 0.000 0.311 185 T C -2.132 172.671 174.700 0.173 0.000 1.063 185 T CA -0.646 61.562 62.100 0.180 0.000 1.139 185 T CB 0.183 69.123 68.868 0.120 0.000 0.994 185 T HN 0.278 nan 8.240 nan 0.000 0.547 186 P HA 0.164 nan 4.420 nan 0.000 0.238 186 P C 0.851 178.179 177.300 0.046 0.000 1.794 186 P CA -0.240 62.922 63.100 0.103 0.000 1.088 186 P CB -0.055 31.687 31.700 0.071 0.000 1.923 187 V N -0.750 119.169 119.914 0.007 0.000 3.235 187 V HA 0.031 4.149 4.120 -0.004 0.000 0.259 187 V C 1.018 176.980 176.094 -0.220 0.000 1.133 187 V CA 0.645 62.871 62.300 -0.124 0.000 1.128 187 V CB -1.509 30.181 31.823 -0.222 0.000 0.757 187 V HN 0.081 nan 8.190 nan 0.000 0.469 188 Y N 2.360 122.663 120.300 0.005 0.000 2.581 188 Y HA 0.480 5.028 4.550 -0.003 0.000 0.346 188 Y C 1.146 177.048 175.900 0.004 0.000 1.147 188 Y CA -0.414 57.685 58.100 -0.002 0.000 1.353 188 Y CB -1.043 37.412 38.460 -0.009 0.000 1.187 188 Y HN 0.404 nan 8.280 nan 0.000 0.505 189 R N 0.000 120.538 120.500 0.063 0.000 2.786 189 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 189 R CA 0.000 56.130 56.100 0.051 0.000 0.921 189 R CB 0.000 30.330 30.300 0.050 0.000 0.687 189 R HN 0.000 nan 8.270 nan 0.000 0.535