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 2qpe_1_B DATA FIRST_RESID 3 DATA SEQUENCE DQHKAHKAIL AYEKGWLAFS LAMLFVFIAL IAYTLATHTA GVIPAGKLER DATA SEQUENCE VDPTTVRQEG PWADPAQAVV QTGPNQYTVY VLAFAFGYQP NPIEVPQGAE DATA SEQUENCE IVFKITSPDV IHGFHVEGTN INVEVLPGEV STVRYTFKRP GEYRIICNQY DATA SEQUENCE CGLGHQNMFG TIVVKE 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.323 176.300 0.039 0.000 2.045 3 D CA 0.000 54.012 54.000 0.019 0.000 0.868 3 D CB 0.000 40.807 40.800 0.013 0.000 0.688 4 Q N -0.131 119.679 119.800 0.016 0.000 5.088 4 Q HA -0.249 4.092 4.340 0.003 0.000 0.255 4 Q C 0.022 175.966 176.000 -0.094 0.000 1.881 4 Q CA 2.221 58.026 55.803 0.004 0.000 0.685 4 Q CB -1.009 27.782 28.738 0.088 0.000 0.549 4 Q HN 0.790 nan 8.270 nan 0.000 0.884 5 H N -2.570 116.530 119.070 0.049 0.000 3.826 5 H HA 0.147 4.704 4.556 0.002 0.000 0.256 5 H C 1.186 176.561 175.328 0.078 0.000 1.087 5 H CA 0.663 56.749 56.048 0.063 0.000 1.166 5 H CB 0.210 29.981 29.762 0.015 0.000 1.362 5 H HN 0.254 nan 8.280 nan 0.000 0.803 6 K N 1.949 122.440 120.400 0.151 0.000 2.147 6 K HA 0.047 4.368 4.320 0.003 0.000 0.205 6 K C 1.957 178.607 176.600 0.084 0.000 1.049 6 K CA 1.515 57.862 56.287 0.099 0.000 0.936 6 K CB 0.083 32.623 32.500 0.068 0.000 0.722 6 K HN 0.101 nan 8.250 nan 0.000 0.446 7 A N 0.019 122.879 122.820 0.066 0.000 2.016 7 A HA -0.100 4.222 4.320 0.003 0.000 0.217 7 A C 1.912 179.521 177.584 0.041 0.000 1.162 7 A CA 1.385 53.441 52.037 0.033 0.000 0.662 7 A CB -0.767 18.233 19.000 -0.001 0.000 0.812 7 A HN 0.634 nan 8.150 nan 0.000 0.450 8 H N 0.116 119.177 119.070 -0.015 0.000 2.395 8 H HA -0.026 4.531 4.556 0.003 0.000 0.299 8 H C 1.961 177.311 175.328 0.037 0.000 1.070 8 H CA 1.797 57.839 56.048 -0.009 0.000 1.356 8 H CB 0.184 29.929 29.762 -0.028 0.000 1.401 8 H HN 0.249 nan 8.280 nan 0.000 0.524 9 K N 0.503 120.987 120.400 0.141 0.000 1.973 9 K HA -0.089 4.233 4.320 0.003 0.000 0.212 9 K C 2.436 179.070 176.600 0.058 0.000 1.047 9 K CA 1.015 57.361 56.287 0.098 0.000 0.937 9 K CB -0.990 31.571 32.500 0.101 0.000 0.721 9 K HN 0.359 nan 8.250 nan 0.000 0.440 10 A N 1.858 124.731 122.820 0.089 0.000 1.909 10 A HA -0.259 4.062 4.320 0.003 0.000 0.221 10 A C 2.322 180.051 177.584 0.242 0.000 1.223 10 A CA 2.258 54.401 52.037 0.177 0.000 0.658 10 A CB -0.857 18.230 19.000 0.146 0.000 0.831 10 A HN 0.217 nan 8.150 nan 0.000 0.462 11 I N -1.166 119.447 120.570 0.073 0.000 2.179 11 I HA -0.200 3.971 4.170 0.003 0.000 0.242 11 I C 2.379 178.499 176.117 0.005 0.000 1.088 11 I CA 1.286 62.596 61.300 0.016 0.000 1.357 11 I CB -0.510 37.424 38.000 -0.110 0.000 1.051 11 I HN 0.379 nan 8.210 nan 0.000 0.409 12 L N -0.093 121.074 121.223 -0.092 0.000 2.083 12 L HA -0.149 4.192 4.340 0.003 0.000 0.209 12 L C 2.435 179.310 176.870 0.007 0.000 1.083 12 L CA 1.742 56.543 54.840 -0.064 0.000 0.752 12 L CB -0.498 41.512 42.059 -0.082 0.000 0.899 12 L HN 0.241 nan 8.230 nan 0.000 0.433 13 A N -1.754 121.072 122.820 0.010 0.000 1.968 13 A HA -0.201 4.121 4.320 0.003 0.000 0.217 13 A C 2.018 179.540 177.584 -0.105 0.000 1.169 13 A CA 1.286 53.291 52.037 -0.052 0.000 0.638 13 A CB -0.793 18.150 19.000 -0.096 0.000 0.812 13 A HN 0.480 nan 8.150 nan 0.000 0.446 14 Y N 0.288 120.586 120.300 -0.004 0.000 2.163 14 Y HA -0.146 4.406 4.550 0.002 0.000 0.288 14 Y C 2.607 178.548 175.900 0.068 0.000 1.136 14 Y CA 1.754 59.859 58.100 0.008 0.000 1.147 14 Y CB -0.059 38.381 38.460 -0.033 0.000 0.987 14 Y HN 0.339 nan 8.280 nan 0.000 0.509 15 E N 0.293 120.624 120.200 0.218 0.000 2.118 15 E HA -0.263 4.088 4.350 0.003 0.000 0.195 15 E C 2.054 178.767 176.600 0.188 0.000 0.992 15 E CA 1.249 57.789 56.400 0.234 0.000 0.804 15 E CB -0.211 29.581 29.700 0.155 0.000 0.741 15 E HN 0.467 nan 8.360 nan 0.000 0.458 16 K N 0.031 120.486 120.400 0.091 0.000 2.044 16 K HA -0.158 4.164 4.320 0.003 0.000 0.210 16 K C 2.231 178.865 176.600 0.057 0.000 1.049 16 K CA 1.351 57.664 56.287 0.043 0.000 0.927 16 K CB -0.355 32.144 32.500 -0.002 0.000 0.713 16 K HN 0.159 nan 8.250 nan 0.000 0.443 17 G N 0.695 109.532 108.800 0.061 0.000 2.433 17 G HA2 -0.287 3.674 3.960 0.003 0.000 0.216 17 G HA3 -0.287 3.674 3.960 0.003 0.000 0.216 17 G C 1.224 176.260 174.900 0.227 0.000 1.186 17 G CA 0.670 45.815 45.100 0.075 0.000 0.779 17 G HN 0.528 nan 8.290 nan 0.000 0.543 18 W N 0.778 122.104 121.300 0.043 0.000 2.292 18 W HA -0.208 4.453 4.660 0.002 0.000 0.330 18 W C 2.294 178.868 176.519 0.091 0.000 1.264 18 W CA 1.167 58.560 57.345 0.079 0.000 1.235 18 W CB -0.527 28.974 29.460 0.068 0.000 1.164 18 W HN 0.137 nan 8.180 nan 0.000 0.461 19 L N 1.005 122.197 121.223 -0.051 0.000 2.054 19 L HA -0.338 4.003 4.340 0.003 0.000 0.220 19 L C 2.606 179.364 176.870 -0.186 0.000 1.081 19 L CA 2.566 57.282 54.840 -0.206 0.000 0.780 19 L CB -1.315 40.689 42.059 -0.092 0.000 0.893 19 L HN 0.222 nan 8.230 nan 0.000 0.438 20 A N -0.727 122.048 122.820 -0.074 0.000 1.883 20 A HA -0.320 4.001 4.320 0.003 0.000 0.217 20 A C 2.078 179.628 177.584 -0.058 0.000 1.186 20 A CA 2.062 54.056 52.037 -0.072 0.000 0.624 20 A CB -0.944 18.050 19.000 -0.011 0.000 0.822 20 A HN 0.566 nan 8.150 nan 0.000 0.444 21 F N 0.691 120.571 119.950 -0.117 0.000 2.367 21 F HA -0.017 4.511 4.527 0.002 0.000 0.298 21 F C 2.383 178.058 175.800 -0.209 0.000 1.094 21 F CA 1.442 59.388 58.000 -0.091 0.000 1.409 21 F CB -0.054 38.991 39.000 0.075 0.000 1.064 21 F HN 0.177 nan 8.300 nan 0.000 0.528 22 S N 0.847 116.365 115.700 -0.303 0.000 2.355 22 S HA -0.135 4.336 4.470 0.003 0.000 0.222 22 S C 1.854 176.205 174.600 -0.415 0.000 1.031 22 S CA 1.179 59.083 58.200 -0.494 0.000 0.993 22 S CB -0.536 62.220 63.200 -0.740 0.000 0.859 22 S HN 0.235 nan 8.310 nan 0.000 0.453 23 L N 1.825 122.816 121.223 -0.386 0.000 2.012 23 L HA -0.100 4.242 4.340 0.003 0.000 0.210 23 L C 2.596 179.138 176.870 -0.547 0.000 1.073 23 L CA 1.837 56.399 54.840 -0.464 0.000 0.748 23 L CB -1.516 40.229 42.059 -0.523 0.000 0.891 23 L HN 0.298 nan 8.230 nan 0.000 0.431 24 A N -0.950 121.583 122.820 -0.479 0.000 1.841 24 A HA -0.305 4.017 4.320 0.003 0.000 0.216 24 A C 2.399 179.743 177.584 -0.400 0.000 1.199 24 A CA 2.256 54.049 52.037 -0.408 0.000 0.621 24 A CB -0.743 18.046 19.000 -0.352 0.000 0.835 24 A HN 0.475 nan 8.150 nan 0.000 0.445 25 M N -1.090 118.142 119.600 -0.613 0.000 2.106 25 M HA -0.180 4.301 4.480 0.003 0.000 0.259 25 M C 1.723 177.512 176.300 -0.850 0.000 1.068 25 M CA 1.856 56.686 55.300 -0.784 0.000 1.100 25 M CB -0.259 31.788 32.600 -0.922 0.000 1.351 25 M HN 0.293 nan 8.290 nan 0.000 0.404 26 L N -0.067 120.885 121.223 -0.451 0.000 2.191 26 L HA -0.117 4.225 4.340 0.003 0.000 0.212 26 L C 1.937 178.900 176.870 0.154 0.000 1.103 26 L CA 1.873 56.653 54.840 -0.100 0.000 0.769 26 L CB -1.107 41.009 42.059 0.094 0.000 0.908 26 L HN 0.362 nan 8.230 nan 0.000 0.438 27 F N -1.867 117.953 119.950 -0.216 0.000 2.179 27 F HA -0.132 4.397 4.527 0.002 0.000 0.292 27 F C 2.285 178.035 175.800 -0.083 0.000 1.089 27 F CA 0.441 58.374 58.000 -0.112 0.000 1.295 27 F CB -0.214 38.719 39.000 -0.111 0.000 1.041 27 F HN -0.212 nan 8.300 nan 0.000 0.487 28 V N 0.687 120.615 119.914 0.024 0.000 2.311 28 V HA -0.411 3.711 4.120 0.003 0.000 0.256 28 V C 2.045 178.233 176.094 0.157 0.000 1.077 28 V CA 1.945 64.243 62.300 -0.004 0.000 1.067 28 V CB -1.175 30.560 31.823 -0.147 0.000 0.659 28 V HN 0.318 nan 8.190 nan 0.000 0.451 29 F N -0.013 119.946 119.950 0.015 0.000 2.031 29 F HA -0.173 4.356 4.527 0.002 0.000 0.295 29 F C 2.461 178.252 175.800 -0.016 0.000 1.133 29 F CA 1.670 59.672 58.000 0.003 0.000 1.188 29 F CB -0.420 38.581 39.000 0.002 0.000 0.974 29 F HN 0.102 nan 8.300 nan 0.000 0.473 30 I N 0.450 121.110 120.570 0.149 0.000 2.300 30 I HA -0.344 3.827 4.170 0.003 0.000 0.252 30 I C 2.559 178.680 176.117 0.006 0.000 1.119 30 I CA 1.058 62.353 61.300 -0.008 0.000 1.384 30 I CB -1.226 36.644 38.000 -0.217 0.000 1.062 30 I HN 0.144 nan 8.210 nan 0.000 0.426 31 A N 2.030 124.877 122.820 0.044 0.000 1.821 31 A HA -0.115 4.207 4.320 0.003 0.000 0.215 31 A C 2.341 179.985 177.584 0.100 0.000 1.214 31 A CA 1.170 53.238 52.037 0.052 0.000 0.608 31 A CB -1.043 17.985 19.000 0.047 0.000 0.862 31 A HN 0.320 nan 8.150 nan 0.000 0.448 32 L N -0.542 120.759 121.223 0.130 0.000 2.030 32 L HA -0.331 4.010 4.340 0.003 0.000 0.222 32 L C 2.599 179.564 176.870 0.158 0.000 1.082 32 L CA 2.051 56.992 54.840 0.169 0.000 0.785 32 L CB -0.794 41.370 42.059 0.176 0.000 0.895 32 L HN 0.466 nan 8.230 nan 0.000 0.439 33 I N -0.370 120.256 120.570 0.092 0.000 2.087 33 I HA -0.395 3.777 4.170 0.003 0.000 0.240 33 I C 2.771 178.904 176.117 0.028 0.000 1.054 33 I CA 1.688 63.007 61.300 0.032 0.000 1.311 33 I CB -0.511 37.493 38.000 0.007 0.000 1.024 33 I HN 0.294 nan 8.210 nan 0.000 0.402 34 A N -0.290 122.554 122.820 0.040 0.000 1.948 34 A HA -0.307 4.015 4.320 0.003 0.000 0.220 34 A C 2.285 179.908 177.584 0.066 0.000 1.177 34 A CA 1.954 54.010 52.037 0.031 0.000 0.636 34 A CB -1.109 17.908 19.000 0.028 0.000 0.815 34 A HN 0.593 nan 8.150 nan 0.000 0.449 35 Y N 1.989 122.275 120.300 -0.024 0.000 2.053 35 Y HA -0.281 4.271 4.550 0.003 0.000 0.277 35 Y C 2.889 178.762 175.900 -0.045 0.000 1.159 35 Y CA 2.568 60.653 58.100 -0.026 0.000 1.125 35 Y CB -1.248 37.202 38.460 -0.016 0.000 0.969 35 Y HN 0.462 nan 8.280 nan 0.000 0.492 36 T N -1.195 113.152 114.554 -0.345 0.000 2.803 36 T HA -0.224 4.128 4.350 0.003 0.000 0.269 36 T C 1.864 176.375 174.700 -0.314 0.000 1.052 36 T CA 1.505 63.344 62.100 -0.435 0.000 1.136 36 T CB -0.939 67.803 68.868 -0.211 0.000 0.864 36 T HN 0.251 nan 8.240 nan 0.000 0.467 37 L N 0.857 121.969 121.223 -0.184 0.000 2.456 37 L HA 0.419 4.760 4.340 0.003 0.000 0.224 37 L C 2.393 179.195 176.870 -0.114 0.000 1.148 37 L CA 0.962 55.732 54.840 -0.117 0.000 0.825 37 L CB -0.919 41.101 42.059 -0.065 0.000 0.937 37 L HN 0.539 nan 8.230 nan 0.000 0.450 38 A N -2.760 119.969 122.820 -0.152 0.000 2.358 38 A HA 0.232 4.553 4.320 0.003 0.000 0.223 38 A C 1.219 178.725 177.584 -0.131 0.000 1.218 38 A CA 0.533 52.510 52.037 -0.100 0.000 0.942 38 A CB -0.214 18.768 19.000 -0.030 0.000 1.005 38 A HN 0.382 nan 8.150 nan 0.000 0.514 39 T N -1.963 112.432 114.554 -0.265 0.000 2.852 39 T HA 0.251 4.603 4.350 0.003 0.000 0.281 39 T C 1.566 176.116 174.700 -0.250 0.000 0.993 39 T CA 0.398 62.341 62.100 -0.261 0.000 0.933 39 T CB 0.177 68.773 68.868 -0.453 0.000 1.187 39 T HN 0.468 nan 8.240 nan 0.000 0.559 40 H N 0.116 119.110 119.070 -0.126 0.000 2.353 40 H HA -0.096 4.462 4.556 0.003 0.000 0.298 40 H C 2.002 177.254 175.328 -0.127 0.000 1.103 40 H CA 2.071 58.048 56.048 -0.117 0.000 1.293 40 H CB -1.722 27.965 29.762 -0.126 0.000 1.372 40 H HN 0.765 nan 8.280 nan 0.000 0.501 41 T N -1.423 112.863 114.554 -0.447 0.000 3.155 41 T HA 0.225 4.577 4.350 0.003 0.000 0.264 41 T C 1.876 176.489 174.700 -0.145 0.000 1.160 41 T CA 0.590 62.536 62.100 -0.257 0.000 1.075 41 T CB -0.487 68.190 68.868 -0.318 0.000 0.921 41 T HN 0.529 nan 8.240 nan 0.000 0.533 42 A N 0.759 123.493 122.820 -0.144 0.000 2.252 42 A HA 0.529 4.851 4.320 0.003 0.000 0.207 42 A C 2.345 179.909 177.584 -0.034 0.000 1.194 42 A CA 0.493 52.480 52.037 -0.082 0.000 0.809 42 A CB -1.174 17.772 19.000 -0.090 0.000 0.814 42 A HN 0.574 nan 8.150 nan 0.000 0.482 43 G N 0.384 109.170 108.800 -0.023 0.000 2.469 43 G HA2 -0.240 3.722 3.960 0.003 0.000 0.219 43 G HA3 -0.240 3.722 3.960 0.003 0.000 0.219 43 G C 1.455 176.388 174.900 0.055 0.000 1.150 43 G CA 1.704 46.813 45.100 0.016 0.000 0.763 43 G HN 0.980 nan 8.290 nan 0.000 0.561 44 V N -0.962 118.989 119.914 0.062 0.000 3.305 44 V HA 0.276 4.397 4.120 0.003 0.000 0.269 44 V C 1.323 177.446 176.094 0.049 0.000 1.157 44 V CA -0.063 62.286 62.300 0.081 0.000 1.157 44 V CB -0.737 31.137 31.823 0.085 0.000 0.772 44 V HN 0.255 nan 8.190 nan 0.000 0.498 45 I N 2.072 122.659 120.570 0.027 0.000 2.496 45 I HA 0.275 4.447 4.170 0.003 0.000 0.285 45 I C -1.869 174.265 176.117 0.027 0.000 1.080 45 I CA -1.706 59.604 61.300 0.016 0.000 1.404 45 I CB 0.693 38.692 38.000 -0.001 0.000 1.403 45 I HN 0.105 nan 8.210 nan 0.000 0.539 46 P HA -0.037 nan 4.420 nan 0.000 0.267 46 P C -0.703 176.613 177.300 0.027 0.000 1.201 46 P CA -0.172 62.947 63.100 0.032 0.000 0.775 46 P CB 0.484 32.199 31.700 0.025 0.000 0.854 47 A N 2.618 125.458 122.820 0.033 0.000 2.524 47 A HA 0.339 4.661 4.320 0.003 0.000 0.250 47 A C 1.681 179.279 177.584 0.022 0.000 1.078 47 A CA 0.556 52.610 52.037 0.028 0.000 0.761 47 A CB -0.601 18.420 19.000 0.036 0.000 1.012 47 A HN 0.721 nan 8.150 nan 0.000 0.500 48 G N 1.803 110.612 108.800 0.016 0.000 2.603 48 G HA2 -0.013 3.949 3.960 0.003 0.000 0.214 48 G HA3 -0.013 3.949 3.960 0.003 0.000 0.214 48 G C 0.855 175.763 174.900 0.013 0.000 1.140 48 G CA -0.042 45.065 45.100 0.011 0.000 0.800 48 G HN 0.654 nan 8.290 nan 0.000 0.533 49 K N 1.135 121.545 120.400 0.016 0.000 2.412 49 K HA 0.155 4.477 4.320 0.003 0.000 0.281 49 K C 0.146 176.759 176.600 0.022 0.000 1.027 49 K CA -0.288 56.010 56.287 0.018 0.000 0.989 49 K CB 0.343 32.855 32.500 0.021 0.000 0.935 49 K HN 0.047 nan 8.250 nan 0.000 0.475 50 L N 3.660 124.894 121.223 0.019 0.000 2.499 50 L HA -0.004 4.338 4.340 0.003 0.000 0.273 50 L C 0.879 177.768 176.870 0.031 0.000 1.195 50 L CA 0.705 55.557 54.840 0.020 0.000 0.882 50 L CB 0.206 42.273 42.059 0.014 0.000 1.133 50 L HN 0.693 nan 8.230 nan 0.000 0.483 51 E N 3.871 124.094 120.200 0.037 0.000 3.786 51 E HA 0.164 4.515 4.350 0.003 0.000 0.215 51 E C -0.355 176.281 176.600 0.060 0.000 1.188 51 E CA -0.783 55.653 56.400 0.060 0.000 1.248 51 E CB 0.482 30.232 29.700 0.084 0.000 1.260 51 E HN 0.426 nan 8.360 nan 0.000 0.426 52 R N 0.337 120.862 120.500 0.042 0.000 2.523 52 R HA 0.002 4.344 4.340 0.003 0.000 0.281 52 R C 0.264 176.591 176.300 0.045 0.000 0.969 52 R CA 0.575 56.693 56.100 0.030 0.000 1.093 52 R CB 0.385 30.698 30.300 0.022 0.000 0.917 52 R HN 0.287 nan 8.270 nan 0.000 0.408 53 V N -1.609 118.312 119.914 0.012 0.000 3.087 53 V HA 0.615 4.737 4.120 0.003 0.000 0.311 53 V C -0.995 175.090 176.094 -0.016 0.000 1.333 53 V CA -0.848 61.461 62.300 0.016 0.000 1.054 53 V CB 2.293 34.098 31.823 -0.029 0.000 1.123 53 V HN 0.599 nan 8.190 nan 0.000 0.473 54 D N 0.681 121.070 120.400 -0.018 0.000 2.421 54 D HA 0.506 5.147 4.640 0.003 0.000 0.254 54 D C -1.818 174.455 176.300 -0.045 0.000 1.238 54 D CA -2.030 51.956 54.000 -0.024 0.000 0.919 54 D CB 2.219 43.017 40.800 -0.002 0.000 1.152 54 D HN 0.321 nan 8.370 nan 0.000 0.552 55 P HA -0.199 nan 4.420 nan 0.000 0.216 55 P C 1.337 178.604 177.300 -0.055 0.000 1.150 55 P CA 1.565 64.617 63.100 -0.081 0.000 0.843 55 P CB -0.104 31.549 31.700 -0.078 0.000 0.787 56 T N -2.407 112.123 114.554 -0.040 0.000 2.759 56 T HA -0.120 4.232 4.350 0.003 0.000 0.269 56 T C 1.585 176.273 174.700 -0.019 0.000 1.042 56 T CA 2.224 64.305 62.100 -0.030 0.000 1.140 56 T CB -1.657 67.197 68.868 -0.025 0.000 0.864 56 T HN 0.277 nan 8.240 nan 0.000 0.455 57 T N -1.487 113.063 114.554 -0.008 0.000 3.085 57 T HA 0.379 4.730 4.350 0.003 0.000 0.264 57 T C 1.598 176.321 174.700 0.038 0.000 1.019 57 T CA 0.175 62.282 62.100 0.011 0.000 0.910 57 T CB 0.164 69.043 68.868 0.017 0.000 1.059 57 T HN 0.158 nan 8.240 nan 0.000 0.542 58 V N 2.974 122.902 119.914 0.024 0.000 2.469 58 V HA -0.149 3.972 4.120 0.003 0.000 0.251 58 V C 2.349 178.517 176.094 0.125 0.000 1.064 58 V CA 2.126 64.465 62.300 0.064 0.000 1.066 58 V CB -0.449 31.314 31.823 -0.099 0.000 0.667 58 V HN 0.735 nan 8.190 nan 0.000 0.461 59 R N -1.181 119.352 120.500 0.056 0.000 2.362 59 R HA 0.231 4.573 4.340 0.003 0.000 0.227 59 R C 1.567 177.891 176.300 0.040 0.000 0.905 59 R CA 0.368 56.501 56.100 0.055 0.000 1.067 59 R CB -0.019 30.276 30.300 -0.009 0.000 1.078 59 R HN 0.492 nan 8.270 nan 0.000 0.516 60 Q N 0.212 120.036 119.800 0.040 0.000 2.404 60 Q HA 0.230 4.572 4.340 0.003 0.000 0.262 60 Q C -0.486 175.532 176.000 0.028 0.000 0.846 60 Q CA 0.341 56.157 55.803 0.022 0.000 0.978 60 Q CB 1.105 29.847 28.738 0.007 0.000 1.156 60 Q HN 0.267 nan 8.270 nan 0.000 0.548 61 E N -0.472 119.757 120.200 0.048 0.000 2.340 61 E HA 0.641 4.993 4.350 0.003 0.000 0.273 61 E C -0.484 176.164 176.600 0.079 0.000 0.891 61 E CA -0.472 55.953 56.400 0.042 0.000 0.757 61 E CB 2.229 31.948 29.700 0.032 0.000 1.231 61 E HN 0.199 nan 8.360 nan 0.000 0.439 62 G N 1.975 110.791 108.800 0.027 0.000 2.498 62 G HA2 -0.145 3.816 3.960 0.003 0.000 0.651 62 G HA3 -0.145 3.816 3.960 0.003 0.000 0.651 62 G C -2.254 172.543 174.900 -0.173 0.000 1.284 62 G CA -0.619 44.474 45.100 -0.011 0.000 0.950 62 G HN 0.463 nan 8.290 nan 0.000 0.511 63 P HA 0.088 nan 4.420 nan 0.000 0.233 63 P C 1.129 178.067 177.300 -0.602 0.000 1.167 63 P CA 1.122 63.710 63.100 -0.854 0.000 0.770 63 P CB 0.041 30.580 31.700 -1.935 0.000 0.837 64 W N -0.350 120.904 121.300 -0.077 0.000 3.256 64 W HA 0.368 5.030 4.660 0.003 0.000 0.269 64 W C 1.768 178.292 176.519 0.009 0.000 1.310 64 W CA 0.257 57.620 57.345 0.030 0.000 1.673 64 W CB -0.735 28.775 29.460 0.083 0.000 1.115 64 W HN 0.008 nan 8.180 nan 0.000 0.686 65 A N -0.108 122.798 122.820 0.144 0.000 2.016 65 A HA -0.080 4.241 4.320 0.003 0.000 0.217 65 A C 0.433 178.044 177.584 0.045 0.000 1.162 65 A CA 1.184 53.272 52.037 0.084 0.000 0.662 65 A CB -0.214 18.813 19.000 0.045 0.000 0.812 65 A HN -0.016 nan 8.150 nan 0.000 0.450 66 D N -1.357 119.054 120.400 0.019 0.000 2.473 66 D HA 0.335 4.977 4.640 0.003 0.000 0.253 66 D C -2.511 173.802 176.300 0.022 0.000 1.233 66 D CA -1.771 52.235 54.000 0.010 0.000 0.908 66 D CB 1.952 42.741 40.800 -0.018 0.000 1.170 66 D HN -0.012 nan 8.370 nan 0.000 0.558 67 P HA 0.159 nan 4.420 nan 0.000 0.255 67 P C 0.913 178.251 177.300 0.064 0.000 1.248 67 P CA 0.055 63.205 63.100 0.084 0.000 0.807 67 P CB 0.449 32.220 31.700 0.119 0.000 1.150 68 A N 0.069 122.913 122.820 0.039 0.000 1.969 68 A HA -0.109 4.213 4.320 0.003 0.000 0.218 68 A C 1.847 179.442 177.584 0.018 0.000 1.169 68 A CA 1.214 53.268 52.037 0.029 0.000 0.635 68 A CB -0.800 18.211 19.000 0.018 0.000 0.810 68 A HN 0.044 nan 8.150 nan 0.000 0.445 69 Q N -0.683 119.116 119.800 -0.002 0.000 2.296 69 Q HA 0.455 4.797 4.340 0.003 0.000 0.273 69 Q C 0.988 176.957 176.000 -0.052 0.000 0.900 69 Q CA 0.573 56.353 55.803 -0.038 0.000 0.993 69 Q CB 0.226 28.917 28.738 -0.079 0.000 1.132 69 Q HN 0.626 nan 8.270 nan 0.000 0.439 70 A N -0.828 122.009 122.820 0.028 0.000 2.108 70 A HA 0.159 4.481 4.320 0.003 0.000 0.206 70 A C 0.836 178.510 177.584 0.150 0.000 1.212 70 A CA 0.046 52.143 52.037 0.100 0.000 0.843 70 A CB 0.644 19.728 19.000 0.140 0.000 0.902 70 A HN 0.160 nan 8.150 nan 0.000 0.477 71 V N 0.607 120.581 119.914 0.099 0.000 2.555 71 V HA 0.327 4.449 4.120 0.003 0.000 0.286 71 V C -0.061 176.112 176.094 0.132 0.000 1.044 71 V CA 0.099 62.466 62.300 0.110 0.000 1.026 71 V CB 1.203 33.081 31.823 0.091 0.000 0.981 71 V HN 0.102 nan 8.190 nan 0.000 0.480 72 V N 5.542 125.546 119.914 0.150 0.000 2.558 72 V HA 0.262 4.384 4.120 0.003 0.000 0.261 72 V C 0.151 176.241 176.094 -0.007 0.000 0.958 72 V CA -0.488 61.866 62.300 0.090 0.000 0.852 72 V CB 1.199 33.084 31.823 0.103 0.000 1.067 72 V HN 1.090 nan 8.190 nan 0.000 0.468 73 Q N 2.327 122.073 119.800 -0.091 0.000 2.658 73 Q HA -0.110 4.232 4.340 0.003 0.000 0.367 73 Q C 0.606 176.431 176.000 -0.291 0.000 1.107 73 Q CA 1.923 57.446 55.803 -0.467 0.000 1.128 73 Q CB 0.594 29.069 28.738 -0.438 0.000 1.099 73 Q HN 0.711 nan 8.270 nan 0.000 0.418 74 T N 1.774 116.130 114.554 -0.329 0.000 3.328 74 T HA 0.411 4.763 4.350 0.003 0.000 0.297 74 T C -0.508 174.102 174.700 -0.150 0.000 0.882 74 T CA 0.299 62.292 62.100 -0.178 0.000 0.906 74 T CB 0.287 69.082 68.868 -0.122 0.000 1.210 74 T HN 0.805 nan 8.240 nan 0.000 0.631 75 G N 0.960 109.647 108.800 -0.189 0.000 2.646 75 G HA2 0.524 4.485 3.960 0.003 0.000 0.291 75 G HA3 0.524 4.485 3.960 0.003 0.000 0.291 75 G C -2.485 172.334 174.900 -0.135 0.000 1.445 75 G CA -0.870 44.156 45.100 -0.123 0.000 0.814 75 G HN -0.215 nan 8.290 nan 0.000 0.495 76 P HA -0.118 nan 4.420 nan 0.000 0.217 76 P C 0.858 178.131 177.300 -0.044 0.000 1.151 76 P CA 1.268 64.333 63.100 -0.058 0.000 0.849 76 P CB 0.340 32.022 31.700 -0.031 0.000 0.787 77 N N -1.260 117.421 118.700 -0.032 0.000 2.433 77 N HA 0.081 4.822 4.740 0.003 0.000 0.270 77 N C -0.252 175.289 175.510 0.051 0.000 1.354 77 N CA 0.003 53.074 53.050 0.034 0.000 0.889 77 N CB 0.517 39.032 38.487 0.047 0.000 1.285 77 N HN 0.182 nan 8.380 nan 0.000 0.503 78 Q N 0.341 120.086 119.800 -0.092 0.000 2.365 78 Q HA 0.343 4.685 4.340 0.003 0.000 0.269 78 Q C -1.746 174.074 176.000 -0.301 0.000 1.061 78 Q CA -0.608 55.154 55.803 -0.068 0.000 0.816 78 Q CB 1.798 30.485 28.738 -0.085 0.000 1.325 78 Q HN 0.195 nan 8.270 nan 0.000 0.446 79 Y N 0.387 120.654 120.300 -0.055 0.000 2.373 79 Y HA 0.300 4.852 4.550 0.003 0.000 0.336 79 Y C -0.197 175.624 175.900 -0.132 0.000 0.979 79 Y CA -0.891 57.163 58.100 -0.077 0.000 1.080 79 Y CB 2.399 40.812 38.460 -0.077 0.000 1.190 79 Y HN 0.424 nan 8.280 nan 0.000 0.446 80 T N 3.662 118.198 114.554 -0.031 0.000 2.832 80 T HA 0.357 4.709 4.350 0.003 0.000 0.296 80 T C -0.332 174.267 174.700 -0.168 0.000 0.968 80 T CA -0.376 61.628 62.100 -0.160 0.000 1.107 80 T CB 0.544 69.289 68.868 -0.206 0.000 0.916 80 T HN 0.286 nan 8.240 nan 0.000 0.517 81 V N 4.843 124.579 119.914 -0.297 0.000 2.384 81 V HA 0.302 4.424 4.120 0.003 0.000 0.287 81 V C -0.837 175.117 176.094 -0.234 0.000 1.020 81 V CA -0.914 61.265 62.300 -0.201 0.000 0.850 81 V CB 0.624 32.311 31.823 -0.226 0.000 0.987 81 V HN 0.779 nan 8.190 nan 0.000 0.436 82 Y N 4.108 124.366 120.300 -0.071 0.000 2.393 82 Y HA 0.491 5.042 4.550 0.003 0.000 0.338 82 Y C 0.380 176.396 175.900 0.194 0.000 1.029 82 Y CA -0.220 57.827 58.100 -0.089 0.000 1.239 82 Y CB 1.067 39.141 38.460 -0.644 0.000 1.170 82 Y HN 0.379 nan 8.280 nan 0.000 0.515 83 V N 4.644 124.881 119.914 0.538 0.000 2.919 83 V HA 0.507 4.629 4.120 0.003 0.000 0.316 83 V C -0.902 175.471 176.094 0.465 0.000 1.077 83 V CA -1.113 61.452 62.300 0.442 0.000 0.977 83 V CB 2.286 34.210 31.823 0.169 0.000 1.039 83 V HN 0.492 nan 8.190 nan 0.000 0.441 84 L N 2.362 123.790 121.223 0.342 0.000 2.381 84 L HA 0.872 5.214 4.340 0.003 0.000 0.274 84 L C -0.136 176.806 176.870 0.120 0.000 0.988 84 L CA -0.243 54.712 54.840 0.191 0.000 0.824 84 L CB 1.503 43.742 42.059 0.300 0.000 1.263 84 L HN 0.847 nan 8.230 nan 0.000 0.410 85 A N 5.034 127.830 122.820 -0.041 0.000 2.273 85 A HA 0.783 5.105 4.320 0.003 0.000 0.315 85 A C -1.116 176.231 177.584 -0.394 0.000 1.256 85 A CA -0.355 51.450 52.037 -0.386 0.000 0.851 85 A CB 0.132 19.029 19.000 -0.171 0.000 1.172 85 A HN 0.626 nan 8.150 nan 0.000 0.508 86 F N 0.122 119.693 119.950 -0.633 0.000 2.643 86 F HA 0.761 5.289 4.527 0.003 0.000 0.314 86 F C 0.365 175.763 175.800 -0.670 0.000 1.096 86 F CA -1.362 56.382 58.000 -0.426 0.000 0.953 86 F CB 1.314 40.169 39.000 -0.242 0.000 1.345 86 F HN 0.602 nan 8.300 nan 0.000 0.468 87 A N 1.742 124.476 122.820 -0.142 0.000 3.093 87 A HA 0.343 4.665 4.320 0.003 0.000 0.287 87 A C -0.579 176.758 177.584 -0.412 0.000 1.952 87 A CA 0.700 52.255 52.037 -0.802 0.000 1.421 87 A CB -2.227 16.251 19.000 -0.871 0.000 0.943 87 A HN 1.006 nan 8.150 nan 0.000 0.599 88 F N -1.692 118.188 119.950 -0.116 0.000 0.850 88 F HA -0.001 4.528 4.527 0.003 0.000 0.209 88 F C 0.704 176.355 175.800 -0.249 0.000 0.572 88 F CA -0.109 57.792 58.000 -0.165 0.000 2.763 88 F CB -1.072 37.921 39.000 -0.012 0.000 3.649 88 F HN 0.888 nan 8.300 nan 0.000 0.201 89 G N -0.629 107.765 108.800 -0.677 0.000 2.550 89 G HA2 0.622 4.584 3.960 0.003 0.000 0.293 89 G HA3 0.622 4.584 3.960 0.003 0.000 0.293 89 G C -2.156 171.831 174.900 -1.522 0.000 1.402 89 G CA -0.739 43.952 45.100 -0.681 0.000 0.784 89 G HN -0.051 nan 8.290 nan 0.000 0.482 90 Y N -0.490 119.500 120.300 -0.518 0.000 2.536 90 Y HA 0.752 5.304 4.550 0.003 0.000 0.347 90 Y C 0.193 176.160 175.900 0.112 0.000 1.000 90 Y CA -0.748 57.200 58.100 -0.253 0.000 1.051 90 Y CB 2.708 41.173 38.460 0.008 0.000 1.259 90 Y HN 0.491 nan 8.280 nan 0.000 0.468 91 Q N 3.654 123.693 119.800 0.399 0.000 2.269 91 Q HA 0.439 4.781 4.340 0.003 0.000 0.263 91 Q C -3.078 173.126 176.000 0.339 0.000 0.983 91 Q CA -2.146 53.891 55.803 0.390 0.000 0.777 91 Q CB 2.721 31.741 28.738 0.471 0.000 1.273 91 Q HN 0.308 nan 8.270 nan 0.000 0.440 92 P HA 0.256 nan 4.420 nan 0.000 0.276 92 P C -1.086 176.347 177.300 0.222 0.000 1.252 92 P CA -0.539 62.694 63.100 0.222 0.000 0.802 92 P CB 0.695 32.495 31.700 0.166 0.000 1.035 93 N N 0.862 119.672 118.700 0.183 0.000 2.504 93 N HA 0.440 5.182 4.740 0.003 0.000 0.280 93 N C -2.614 172.960 175.510 0.105 0.000 1.052 93 N CA -1.633 51.507 53.050 0.150 0.000 0.887 93 N CB 0.292 38.881 38.487 0.169 0.000 1.323 93 N HN 0.225 nan 8.380 nan 0.000 0.509 94 P HA 0.543 nan 4.420 nan 0.000 0.289 94 P C -0.598 176.745 177.300 0.072 0.000 1.300 94 P CA -0.627 62.513 63.100 0.066 0.000 0.828 94 P CB 1.505 33.223 31.700 0.030 0.000 1.235 95 I N 0.913 121.522 120.570 0.065 0.000 2.359 95 I HA 0.208 4.380 4.170 0.003 0.000 0.284 95 I C -0.168 175.949 176.117 0.000 0.000 1.018 95 I CA -0.349 60.995 61.300 0.074 0.000 1.173 95 I CB 0.854 38.955 38.000 0.168 0.000 1.326 95 I HN 0.351 nan 8.210 nan 0.000 0.462 96 E N 6.031 126.220 120.200 -0.019 0.000 2.055 96 E HA 0.365 4.717 4.350 0.003 0.000 0.274 96 E C -0.743 175.786 176.600 -0.119 0.000 0.949 96 E CA -0.335 56.027 56.400 -0.064 0.000 0.775 96 E CB 1.452 31.127 29.700 -0.042 0.000 1.097 96 E HN 0.455 nan 8.360 nan 0.000 0.404 97 V N 1.153 120.960 119.914 -0.177 0.000 2.823 97 V HA 0.707 4.828 4.120 0.003 0.000 0.312 97 V C -2.729 173.224 176.094 -0.235 0.000 1.072 97 V CA -3.190 58.955 62.300 -0.259 0.000 0.937 97 V CB 1.730 33.408 31.823 -0.242 0.000 1.013 97 V HN 0.349 nan 8.190 nan 0.000 0.430 98 P HA 0.307 nan 4.420 nan 0.000 0.275 98 P C -0.897 176.370 177.300 -0.055 0.000 1.227 98 P CA -0.118 62.877 63.100 -0.176 0.000 0.781 98 P CB 0.467 32.021 31.700 -0.243 0.000 0.906 99 Q N 1.684 121.487 119.800 0.005 0.000 2.340 99 Q HA 0.444 4.786 4.340 0.003 0.000 0.249 99 Q C 0.951 176.993 176.000 0.070 0.000 0.957 99 Q CA 0.150 56.002 55.803 0.082 0.000 0.882 99 Q CB 0.108 28.897 28.738 0.085 0.000 1.235 99 Q HN 0.731 nan 8.270 nan 0.000 0.439 100 G N 0.944 109.798 108.800 0.091 0.000 2.299 100 G HA2 -0.293 3.668 3.960 0.003 0.000 0.237 100 G HA3 -0.293 3.668 3.960 0.003 0.000 0.237 100 G C 0.310 175.246 174.900 0.060 0.000 1.027 100 G CA -0.083 45.049 45.100 0.055 0.000 0.619 100 G HN 1.267 nan 8.290 nan 0.000 0.513 101 A N 0.421 123.295 122.820 0.091 0.000 2.351 101 A HA 0.624 4.946 4.320 0.003 0.000 0.257 101 A C 0.397 178.053 177.584 0.120 0.000 1.087 101 A CA 0.671 52.783 52.037 0.125 0.000 0.798 101 A CB 0.459 19.548 19.000 0.148 0.000 1.033 101 A HN 0.646 nan 8.150 nan 0.000 0.488 102 E N 1.304 121.571 120.200 0.111 0.000 2.052 102 E HA 0.370 4.721 4.350 0.003 0.000 0.283 102 E C -1.126 175.546 176.600 0.121 0.000 1.071 102 E CA -0.304 56.143 56.400 0.078 0.000 0.851 102 E CB 0.063 29.783 29.700 0.033 0.000 1.066 102 E HN 0.448 nan 8.360 nan 0.000 0.396 103 I N 4.186 124.840 120.570 0.140 0.000 2.396 103 I HA 0.099 4.271 4.170 0.003 0.000 0.292 103 I C -0.358 175.763 176.117 0.008 0.000 0.999 103 I CA -0.534 60.787 61.300 0.035 0.000 1.310 103 I CB 1.699 39.700 38.000 0.001 0.000 1.404 103 I HN 0.260 nan 8.210 nan 0.000 0.496 104 V N 7.185 127.027 119.914 -0.119 0.000 2.284 104 V HA 0.311 4.433 4.120 0.003 0.000 0.274 104 V C -0.354 175.644 176.094 -0.159 0.000 1.023 104 V CA -0.574 61.696 62.300 -0.050 0.000 0.808 104 V CB -0.213 31.576 31.823 -0.056 0.000 1.035 104 V HN 0.359 nan 8.190 nan 0.000 0.445 105 F N 3.370 123.350 119.950 0.050 0.000 2.495 105 F HA 0.375 4.904 4.527 0.003 0.000 0.365 105 F C 0.913 176.677 175.800 -0.060 0.000 1.090 105 F CA -0.010 57.994 58.000 0.007 0.000 1.235 105 F CB 0.520 39.562 39.000 0.069 0.000 1.119 105 F HN 0.273 nan 8.300 nan 0.000 0.562 106 K N 5.374 125.783 120.400 0.016 0.000 2.450 106 K HA 0.641 4.963 4.320 0.003 0.000 0.257 106 K C -1.156 175.603 176.600 0.264 0.000 0.953 106 K CA -0.473 55.855 56.287 0.068 0.000 0.844 106 K CB 1.973 34.414 32.500 -0.099 0.000 1.103 106 K HN 0.483 nan 8.250 nan 0.000 0.429 107 I N 1.311 121.974 120.570 0.155 0.000 2.545 107 I HA 0.404 4.576 4.170 0.003 0.000 0.292 107 I C -0.076 175.992 176.117 -0.082 0.000 1.040 107 I CA -0.608 60.706 61.300 0.023 0.000 1.068 107 I CB 2.330 40.208 38.000 -0.204 0.000 1.251 107 I HN 0.543 nan 8.210 nan 0.000 0.424 108 T N 2.674 117.070 114.554 -0.263 0.000 2.762 108 T HA 0.618 4.970 4.350 0.003 0.000 0.301 108 T C -1.651 172.876 174.700 -0.287 0.000 1.299 108 T CA -0.519 61.361 62.100 -0.367 0.000 1.005 108 T CB 1.895 70.336 68.868 -0.710 0.000 1.377 108 T HN 0.606 nan 8.240 nan 0.000 0.504 109 S N 1.316 116.892 115.700 -0.207 0.000 2.557 109 S HA 0.638 5.110 4.470 0.003 0.000 0.291 109 S C -2.124 172.422 174.600 -0.091 0.000 1.116 109 S CA -1.540 56.613 58.200 -0.078 0.000 0.992 109 S CB 2.106 65.316 63.200 0.017 0.000 1.028 109 S HN 0.587 nan 8.310 nan 0.000 0.484 110 P HA 0.060 nan 4.420 nan 0.000 0.231 110 P C 0.121 177.395 177.300 -0.044 0.000 1.168 110 P CA 0.795 63.866 63.100 -0.048 0.000 0.779 110 P CB 0.180 31.858 31.700 -0.036 0.000 0.844 111 D N 0.028 120.414 120.400 -0.025 0.000 3.013 111 D HA 0.087 4.729 4.640 0.003 0.000 0.235 111 D C 0.835 177.061 176.300 -0.124 0.000 1.540 111 D CA 0.239 54.199 54.000 -0.066 0.000 1.303 111 D CB -0.051 40.707 40.800 -0.069 0.000 0.980 111 D HN 0.010 nan 8.370 nan 0.000 0.250 112 V N -1.302 118.480 119.914 -0.220 0.000 3.155 112 V HA 0.562 4.684 4.120 0.003 0.000 0.313 112 V C -0.112 175.685 176.094 -0.495 0.000 1.162 112 V CA -1.261 60.851 62.300 -0.313 0.000 1.048 112 V CB 1.444 33.070 31.823 -0.328 0.000 1.092 112 V HN 0.127 nan 8.190 nan 0.000 0.447 113 I N 3.076 123.411 120.570 -0.392 0.000 2.618 113 I HA 0.289 4.460 4.170 0.003 0.000 0.284 113 I C 0.656 176.426 176.117 -0.577 0.000 1.146 113 I CA 0.775 61.868 61.300 -0.346 0.000 1.425 113 I CB -0.248 37.643 38.000 -0.182 0.000 1.383 113 I HN 0.670 nan 8.210 nan 0.000 0.562 114 H N 3.645 122.672 119.070 -0.073 0.000 2.896 114 H HA 0.766 5.323 4.556 0.003 0.000 0.318 114 H C -0.003 175.356 175.328 0.051 0.000 1.409 114 H CA -1.055 54.972 56.048 -0.034 0.000 1.328 114 H CB 1.488 31.195 29.762 -0.091 0.000 1.940 114 H HN 0.639 nan 8.280 nan 0.000 0.665 115 G N -0.207 108.769 108.800 0.294 0.000 2.533 115 G HA2 0.458 4.419 3.960 0.003 0.000 0.304 115 G HA3 0.458 4.419 3.960 0.003 0.000 0.304 115 G C -1.976 173.183 174.900 0.431 0.000 1.263 115 G CA -0.462 44.798 45.100 0.267 0.000 0.964 115 G HN 0.369 nan 8.290 nan 0.000 0.479 116 F N 1.534 121.586 119.950 0.171 0.000 2.691 116 F HA 0.409 4.938 4.527 0.003 0.000 0.371 116 F C -0.298 175.548 175.800 0.077 0.000 1.159 116 F CA -0.760 57.318 58.000 0.131 0.000 1.174 116 F CB 0.927 39.983 39.000 0.094 0.000 1.419 116 F HN 0.542 nan 8.300 nan 0.000 0.514 117 H N 4.974 123.921 119.070 -0.206 0.000 2.661 117 H HA 0.450 5.008 4.556 0.003 0.000 0.290 117 H C -0.997 174.116 175.328 -0.359 0.000 1.082 117 H CA -0.680 55.242 56.048 -0.211 0.000 1.234 117 H CB 1.196 30.918 29.762 -0.067 0.000 1.387 117 H HN 0.286 nan 8.280 nan 0.000 0.476 118 V N 6.097 125.772 119.914 -0.399 0.000 2.352 118 V HA -0.063 4.058 4.120 0.003 0.000 0.253 118 V C 0.576 176.456 176.094 -0.356 0.000 1.083 118 V CA -0.073 61.949 62.300 -0.463 0.000 0.993 118 V CB 0.214 31.738 31.823 -0.499 0.000 1.111 118 V HN 0.809 nan 8.190 nan 0.000 0.490 119 E N 4.090 124.061 120.200 -0.382 0.000 2.924 119 E HA 0.157 4.509 4.350 0.003 0.000 0.236 119 E C 1.184 177.722 176.600 -0.102 0.000 1.028 119 E CA 1.074 57.273 56.400 -0.334 0.000 0.952 119 E CB -0.284 29.271 29.700 -0.242 0.000 0.918 119 E HN 0.957 nan 8.360 nan 0.000 0.536 120 G N 2.772 111.514 108.800 -0.097 0.000 2.198 120 G HA2 -0.182 3.780 3.960 0.003 0.000 0.156 120 G HA3 -0.182 3.780 3.960 0.003 0.000 0.156 120 G C 0.115 175.047 174.900 0.052 0.000 1.012 120 G CA -0.006 45.115 45.100 0.035 0.000 0.692 120 G HN 0.812 nan 8.290 nan 0.000 0.492 121 T N -2.435 112.085 114.554 -0.057 0.000 2.804 121 T HA 0.566 4.918 4.350 0.003 0.000 0.290 121 T C 0.414 175.100 174.700 -0.023 0.000 1.099 121 T CA 0.032 62.065 62.100 -0.112 0.000 1.011 121 T CB 1.264 69.787 68.868 -0.575 0.000 1.291 121 T HN 0.023 nan 8.240 nan 0.000 0.523 122 N N -0.088 118.633 118.700 0.036 0.000 2.276 122 N HA 0.299 5.040 4.740 0.003 0.000 0.212 122 N C -0.197 175.329 175.510 0.026 0.000 1.127 122 N CA -0.281 52.803 53.050 0.057 0.000 0.834 122 N CB -0.245 38.282 38.487 0.067 0.000 1.014 122 N HN 0.539 nan 8.380 nan 0.000 0.491 123 I N 1.260 121.773 120.570 -0.094 0.000 2.576 123 I HA -0.016 4.155 4.170 0.003 0.000 0.288 123 I C 0.227 176.358 176.117 0.023 0.000 1.126 123 I CA 0.295 61.538 61.300 -0.095 0.000 1.362 123 I CB -0.119 37.691 38.000 -0.317 0.000 1.419 123 I HN 0.178 nan 8.210 nan 0.000 0.533 124 N N 6.805 125.527 118.700 0.037 0.000 2.710 124 N HA 0.245 4.987 4.740 0.003 0.000 0.244 124 N C -1.646 173.878 175.510 0.022 0.000 1.321 124 N CA -0.182 52.869 53.050 0.002 0.000 0.758 124 N CB 1.496 39.902 38.487 -0.136 0.000 1.284 124 N HN 0.343 nan 8.380 nan 0.000 0.530 125 V N 1.336 121.313 119.914 0.104 0.000 2.715 125 V HA 0.534 4.656 4.120 0.003 0.000 0.310 125 V C -0.377 175.779 176.094 0.102 0.000 1.054 125 V CA -0.575 61.782 62.300 0.096 0.000 0.928 125 V CB 1.867 33.753 31.823 0.105 0.000 1.007 125 V HN 0.353 nan 8.190 nan 0.000 0.437 126 E N 4.140 124.374 120.200 0.058 0.000 2.200 126 E HA 0.335 4.687 4.350 0.003 0.000 0.283 126 E C -1.018 175.608 176.600 0.043 0.000 1.015 126 E CA -0.446 55.985 56.400 0.052 0.000 0.819 126 E CB 1.984 31.694 29.700 0.017 0.000 1.081 126 E HN 0.530 nan 8.360 nan 0.000 0.397 127 V N 5.360 125.312 119.914 0.063 0.000 2.389 127 V HA 0.112 4.233 4.120 0.003 0.000 0.264 127 V C -0.131 175.949 176.094 -0.023 0.000 1.049 127 V CA -0.317 62.002 62.300 0.032 0.000 0.932 127 V CB 0.253 32.126 31.823 0.084 0.000 1.011 127 V HN 0.468 nan 8.190 nan 0.000 0.475 128 L N 8.921 130.116 121.223 -0.046 0.000 2.287 128 L HA 0.525 4.867 4.340 0.003 0.000 0.287 128 L C -2.310 174.508 176.870 -0.088 0.000 1.022 128 L CA -1.590 53.208 54.840 -0.070 0.000 0.814 128 L CB 1.926 43.955 42.059 -0.052 0.000 1.217 128 L HN 0.394 nan 8.230 nan 0.000 0.420 129 P HA 0.235 nan 4.420 nan 0.000 0.262 129 P C 0.693 177.940 177.300 -0.088 0.000 1.199 129 P CA 0.544 63.583 63.100 -0.103 0.000 0.763 129 P CB 0.794 32.434 31.700 -0.100 0.000 0.790 130 G N 1.686 110.428 108.800 -0.096 0.000 2.231 130 G HA2 -0.157 3.805 3.960 0.003 0.000 0.206 130 G HA3 -0.157 3.805 3.960 0.003 0.000 0.206 130 G C -0.030 174.831 174.900 -0.064 0.000 0.996 130 G CA -0.198 44.860 45.100 -0.070 0.000 0.645 130 G HN 0.590 nan 8.290 nan 0.000 0.498 131 E N -0.056 120.094 120.200 -0.083 0.000 2.317 131 E HA 0.660 5.012 4.350 0.003 0.000 0.270 131 E C -0.525 176.028 176.600 -0.079 0.000 0.885 131 E CA -0.598 55.768 56.400 -0.057 0.000 0.760 131 E CB 2.316 31.993 29.700 -0.038 0.000 1.227 131 E HN 0.438 nan 8.360 nan 0.000 0.434 132 V N 2.762 122.666 119.914 -0.016 0.000 2.398 132 V HA 0.478 4.600 4.120 0.003 0.000 0.286 132 V C -0.328 175.791 176.094 0.041 0.000 1.026 132 V CA -0.780 61.537 62.300 0.029 0.000 0.868 132 V CB 1.609 33.540 31.823 0.181 0.000 0.982 132 V HN 0.679 nan 8.190 nan 0.000 0.443 133 S N 3.096 118.814 115.700 0.030 0.000 2.499 133 S HA 0.544 5.016 4.470 0.003 0.000 0.279 133 S C 0.139 174.775 174.600 0.060 0.000 1.219 133 S CA -0.408 57.813 58.200 0.035 0.000 1.062 133 S CB 1.146 64.357 63.200 0.019 0.000 0.978 133 S HN 0.815 nan 8.310 nan 0.000 0.489 134 T N 3.137 117.729 114.554 0.064 0.000 2.807 134 T HA 0.652 5.004 4.350 0.003 0.000 0.279 134 T C -0.279 174.475 174.700 0.091 0.000 0.993 134 T CA -0.616 61.530 62.100 0.076 0.000 0.970 134 T CB 1.099 70.001 68.868 0.057 0.000 0.950 134 T HN 0.573 nan 8.240 nan 0.000 0.441 135 V N 1.492 121.492 119.914 0.144 0.000 3.114 135 V HA 0.859 4.981 4.120 0.003 0.000 0.308 135 V C -1.256 174.982 176.094 0.241 0.000 1.168 135 V CA -1.496 60.901 62.300 0.161 0.000 1.015 135 V CB 2.245 34.157 31.823 0.150 0.000 1.050 135 V HN 0.645 nan 8.190 nan 0.000 0.433 136 R N 1.439 122.057 120.500 0.196 0.000 2.604 136 R HA 0.808 5.150 4.340 0.003 0.000 0.287 136 R C -1.483 174.974 176.300 0.261 0.000 0.970 136 R CA -0.398 55.824 56.100 0.204 0.000 0.946 136 R CB 1.662 32.015 30.300 0.090 0.000 1.127 136 R HN 0.900 nan 8.270 nan 0.000 0.473 137 Y N -0.637 119.746 120.300 0.138 0.000 2.571 137 Y HA 0.416 4.968 4.550 0.003 0.000 0.341 137 Y C -1.162 174.683 175.900 -0.093 0.000 1.076 137 Y CA -0.532 57.544 58.100 -0.040 0.000 1.029 137 Y CB 2.556 40.900 38.460 -0.193 0.000 1.308 137 Y HN 0.538 nan 8.280 nan 0.000 0.461 138 T N 5.636 119.695 114.554 -0.826 0.000 2.864 138 T HA 0.362 4.713 4.350 0.003 0.000 0.310 138 T C -1.068 173.404 174.700 -0.380 0.000 1.040 138 T CA -0.359 61.507 62.100 -0.390 0.000 0.977 138 T CB -0.306 68.378 68.868 -0.308 0.000 0.976 138 T HN 0.364 nan 8.240 nan 0.000 0.459 139 F N 3.767 123.797 119.950 0.135 0.000 2.487 139 F HA 0.193 4.721 4.527 0.003 0.000 0.364 139 F C 1.802 177.649 175.800 0.077 0.000 1.126 139 F CA -0.234 57.870 58.000 0.174 0.000 1.135 139 F CB 0.647 39.702 39.000 0.092 0.000 1.127 139 F HN 0.469 nan 8.300 nan 0.000 0.559 140 K N 3.009 123.534 120.400 0.208 0.000 2.166 140 K HA 0.050 4.371 4.320 0.003 0.000 0.201 140 K C 0.774 177.468 176.600 0.156 0.000 1.052 140 K CA 0.354 56.715 56.287 0.122 0.000 0.969 140 K CB 0.186 32.723 32.500 0.062 0.000 0.761 140 K HN 0.442 nan 8.250 nan 0.000 0.459 141 R N 2.141 122.780 120.500 0.231 0.000 2.637 141 R HA 0.359 4.700 4.340 0.003 0.000 0.291 141 R C -3.062 173.393 176.300 0.259 0.000 0.963 141 R CA -1.936 54.283 56.100 0.198 0.000 0.901 141 R CB 1.584 31.983 30.300 0.164 0.000 1.160 141 R HN -0.177 nan 8.270 nan 0.000 0.457 142 P HA 0.462 nan 4.420 nan 0.000 0.297 142 P C 0.131 177.505 177.300 0.123 0.000 1.307 142 P CA 0.344 63.534 63.100 0.151 0.000 0.773 142 P CB 1.060 32.804 31.700 0.074 0.000 1.265 143 G N -0.719 108.126 108.800 0.074 0.000 2.384 143 G HA2 -0.108 3.854 3.960 0.003 0.000 0.200 143 G HA3 -0.108 3.854 3.960 0.003 0.000 0.200 143 G C -1.352 173.516 174.900 -0.053 0.000 1.205 143 G CA -0.448 44.639 45.100 -0.021 0.000 1.116 143 G HN 0.692 nan 8.290 nan 0.000 0.547 144 E N -0.179 119.868 120.200 -0.256 0.000 2.191 144 E HA 0.620 4.971 4.350 0.003 0.000 0.263 144 E C -1.581 174.713 176.600 -0.510 0.000 0.881 144 E CA -0.589 55.669 56.400 -0.236 0.000 0.757 144 E CB 1.224 30.820 29.700 -0.174 0.000 1.147 144 E HN 0.411 nan 8.360 nan 0.000 0.414 145 Y N 2.287 122.508 120.300 -0.132 0.000 2.331 145 Y HA 0.333 4.885 4.550 0.003 0.000 0.334 145 Y C 0.330 176.121 175.900 -0.182 0.000 0.960 145 Y CA -0.876 57.136 58.100 -0.146 0.000 1.130 145 Y CB 1.299 39.677 38.460 -0.136 0.000 1.164 145 Y HN 0.303 nan 8.280 nan 0.000 0.458 146 R N 3.693 124.135 120.500 -0.097 0.000 2.490 146 R HA 0.540 4.882 4.340 0.003 0.000 0.278 146 R C -1.093 175.097 176.300 -0.184 0.000 1.069 146 R CA -0.347 55.666 56.100 -0.145 0.000 1.080 146 R CB 0.588 30.771 30.300 -0.195 0.000 1.030 146 R HN 0.800 nan 8.270 nan 0.000 0.491 147 I N 5.558 126.000 120.570 -0.213 0.000 2.354 147 I HA 0.311 4.483 4.170 0.003 0.000 0.292 147 I C -0.164 175.922 176.117 -0.052 0.000 0.989 147 I CA -0.618 60.453 61.300 -0.381 0.000 1.188 147 I CB 1.619 39.166 38.000 -0.756 0.000 1.342 147 I HN 0.436 nan 8.210 nan 0.000 0.457 148 I N 5.625 126.205 120.570 0.016 0.000 2.441 148 I HA 0.278 4.450 4.170 0.003 0.000 0.295 148 I C 0.025 176.244 176.117 0.170 0.000 0.994 148 I CA -0.680 60.748 61.300 0.212 0.000 1.144 148 I CB 1.852 39.996 38.000 0.239 0.000 1.314 148 I HN 0.600 nan 8.210 nan 0.000 0.445 149 C N 6.417 125.819 119.300 0.169 0.000 2.499 149 C HA 0.345 4.807 4.460 0.003 0.000 0.386 149 C C 0.739 175.895 174.990 0.276 0.000 1.293 149 C CA -0.385 58.812 59.018 0.299 0.000 1.884 149 C CB -0.712 27.184 27.740 0.260 0.000 2.509 149 C HN 0.932 nan 8.230 nan 0.000 0.566 150 N N 3.020 121.888 118.700 0.280 0.000 2.480 150 N HA 0.231 4.973 4.740 0.003 0.000 0.281 150 N C -0.807 174.812 175.510 0.183 0.000 1.381 150 N CA -0.113 53.084 53.050 0.243 0.000 0.903 150 N CB 0.173 38.753 38.487 0.156 0.000 1.274 150 N HN 0.818 nan 8.380 nan 0.000 0.505 151 Q N 0.376 120.277 119.800 0.168 0.000 2.271 151 Q HA 0.256 4.598 4.340 0.003 0.000 0.268 151 Q C -1.894 173.924 176.000 -0.303 0.000 1.021 151 Q CA -0.790 55.002 55.803 -0.019 0.000 0.802 151 Q CB 1.038 29.773 28.738 -0.004 0.000 1.282 151 Q HN 0.255 nan 8.270 nan 0.000 0.431 152 Y N 4.276 124.261 120.300 -0.526 0.000 2.745 152 Y HA 0.174 4.725 4.550 0.003 0.000 0.335 152 Y C 0.325 176.038 175.900 -0.311 0.000 1.212 152 Y CA 0.304 57.997 58.100 -0.678 0.000 1.535 152 Y CB 0.260 38.521 38.460 -0.333 0.000 1.220 152 Y HN 0.778 nan 8.280 nan 0.000 0.531 153 C N 4.383 123.267 119.300 -0.692 0.000 2.849 153 C HA 0.839 5.300 4.460 0.003 0.000 0.271 153 C C 0.857 175.657 174.990 -0.316 0.000 1.519 153 C CA -0.302 58.458 59.018 -0.429 0.000 1.783 153 C CB -1.238 26.459 27.740 -0.071 0.000 2.869 153 C HN 1.425 nan 8.230 nan 0.000 0.527 154 G N 1.070 109.272 108.800 -0.998 0.000 2.582 154 G HA2 -0.152 3.809 3.960 0.003 0.000 0.222 154 G HA3 -0.152 3.809 3.960 0.003 0.000 0.222 154 G C 0.037 174.916 174.900 -0.034 0.000 1.311 154 G CA -0.126 44.733 45.100 -0.401 0.000 0.915 154 G HN 0.411 nan 8.290 nan 0.000 0.528 155 L N 1.062 122.322 121.223 0.061 0.000 2.376 155 L HA 0.192 4.533 4.340 0.003 0.000 0.219 155 L C 2.637 179.214 176.870 -0.489 0.000 1.133 155 L CA 1.583 56.369 54.840 -0.090 0.000 0.816 155 L CB -0.217 41.851 42.059 0.015 0.000 0.933 155 L HN 0.823 nan 8.230 nan 0.000 0.449 156 G N -2.636 105.241 108.800 -1.539 0.000 3.314 156 G HA2 -0.135 3.827 3.960 0.003 0.000 0.238 156 G HA3 -0.135 3.827 3.960 0.003 0.000 0.238 156 G C 0.948 175.171 174.900 -1.129 0.000 1.184 156 G CA -0.182 43.985 45.100 -1.556 0.000 0.806 156 G HN 0.320 nan 8.290 nan 0.000 0.536 157 H N 2.087 120.708 119.070 -0.749 0.000 2.254 157 H HA -0.224 4.333 4.556 0.003 0.000 0.294 157 H C 2.561 177.760 175.328 -0.214 0.000 1.071 157 H CA 2.225 58.134 56.048 -0.232 0.000 1.228 157 H CB -0.052 29.712 29.762 0.003 0.000 1.358 157 H HN 0.393 nan 8.280 nan 0.000 0.495 158 Q N 0.252 119.758 119.800 -0.489 0.000 2.585 158 Q HA -0.152 4.190 4.340 0.003 0.000 0.219 158 Q C 0.572 176.340 176.000 -0.386 0.000 0.984 158 Q CA 1.653 57.174 55.803 -0.469 0.000 0.915 158 Q CB -0.574 28.041 28.738 -0.205 0.000 0.967 158 Q HN 0.542 nan 8.270 nan 0.000 0.530 159 N N -0.475 118.002 118.700 -0.371 0.000 2.250 159 N HA 0.194 4.935 4.740 0.003 0.000 0.190 159 N C -0.141 175.207 175.510 -0.271 0.000 1.116 159 N CA -0.044 52.877 53.050 -0.215 0.000 0.881 159 N CB 0.445 38.866 38.487 -0.110 0.000 1.006 159 N HN 0.190 nan 8.380 nan 0.000 0.491 160 M N 1.457 120.812 119.600 -0.409 0.000 2.557 160 M HA 0.251 4.732 4.480 0.003 0.000 0.328 160 M C -1.377 174.779 176.300 -0.239 0.000 1.423 160 M CA 0.207 55.377 55.300 -0.217 0.000 1.418 160 M CB -0.359 32.209 32.600 -0.054 0.000 1.381 160 M HN -0.096 nan 8.290 nan 0.000 0.467 161 F N 1.229 121.307 119.950 0.213 0.000 2.631 161 F HA 0.882 5.411 4.527 0.003 0.000 0.328 161 F C 0.672 176.618 175.800 0.243 0.000 1.067 161 F CA -0.677 57.446 58.000 0.204 0.000 0.969 161 F CB 1.989 41.018 39.000 0.048 0.000 1.332 161 F HN 0.487 nan 8.300 nan 0.000 0.490 162 G N -0.470 108.452 108.800 0.203 0.000 2.947 162 G HA2 0.638 4.599 3.960 0.003 0.000 0.293 162 G HA3 0.638 4.599 3.960 0.003 0.000 0.293 162 G C -1.755 173.125 174.900 -0.034 0.000 1.243 162 G CA -0.686 44.463 45.100 0.082 0.000 0.802 162 G HN 0.506 nan 8.290 nan 0.000 0.560 163 T N 0.258 114.788 114.554 -0.040 0.000 2.993 163 T HA 0.548 4.899 4.350 0.003 0.000 0.312 163 T C -0.971 173.710 174.700 -0.031 0.000 1.115 163 T CA -0.134 61.939 62.100 -0.045 0.000 1.027 163 T CB 1.655 70.515 68.868 -0.013 0.000 1.116 163 T HN 0.432 nan 8.240 nan 0.000 0.464 164 I N 2.260 122.805 120.570 -0.042 0.000 2.404 164 I HA 0.503 4.674 4.170 0.003 0.000 0.293 164 I C -0.545 175.549 176.117 -0.038 0.000 0.992 164 I CA -0.981 60.288 61.300 -0.051 0.000 1.149 164 I CB 1.847 39.761 38.000 -0.144 0.000 1.315 164 I HN 0.291 nan 8.210 nan 0.000 0.446 165 V N 7.257 127.133 119.914 -0.063 0.000 2.293 165 V HA 0.194 4.315 4.120 0.003 0.000 0.275 165 V C 0.041 176.073 176.094 -0.103 0.000 1.021 165 V CA -0.768 61.503 62.300 -0.048 0.000 0.815 165 V CB 1.492 33.293 31.823 -0.038 0.000 1.025 165 V HN 0.523 nan 8.190 nan 0.000 0.448 166 V N 4.437 124.289 119.914 -0.103 0.000 2.555 166 V HA 0.461 4.583 4.120 0.003 0.000 0.286 166 V C 0.253 176.322 176.094 -0.041 0.000 1.044 166 V CA -0.355 61.861 62.300 -0.141 0.000 1.026 166 V CB 0.755 32.502 31.823 -0.126 0.000 0.981 166 V HN 0.821 nan 8.190 nan 0.000 0.480 167 K N 4.373 124.739 120.400 -0.057 0.000 2.154 167 K HA 0.315 4.637 4.320 0.003 0.000 0.264 167 K C 0.473 177.068 176.600 -0.008 0.000 1.008 167 K CA -0.463 55.803 56.287 -0.035 0.000 0.937 167 K CB 0.729 33.197 32.500 -0.053 0.000 1.002 167 K HN 0.842 nan 8.250 nan 0.000 0.469 168 E N 0.000 120.199 120.200 -0.002 0.000 2.725 168 E HA 0.000 4.352 4.350 0.003 0.000 0.291 168 E CA 0.000 56.406 56.400 0.009 0.000 0.976 168 E CB 0.000 29.703 29.700 0.006 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440