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 1xz8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKAVVMDEQ AIRRALTRIA HEIIERNKGI DGCVLVGIKT RGIYLARRLA DATA SEQUENCE ERIEQIEGAS VPVGELDITL YRDXXXXXXX XXXXXXXXXX VPFPVTERNV DATA SEQUENCE ILVDDVLFTG RTVRAAMDAV MDLGRPARIQ LAVLVDRGHR ELPIRADFVG DATA SEQUENCE KNVPTSRSEL IVVELSEVDG IDQVSIHEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.220 176.300 -0.133 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 Q N 4.536 124.120 119.800 -0.360 0.000 3.514 2 Q HA -0.084 4.245 4.340 -0.018 0.000 0.372 2 Q C 0.140 175.926 176.000 -0.357 0.000 1.068 2 Q CA 1.122 56.432 55.803 -0.821 0.000 1.271 2 Q CB 0.717 29.077 28.738 -0.630 0.000 0.961 2 Q HN 0.863 nan 8.270 nan 0.000 0.434 3 K N 2.374 122.607 120.400 -0.278 0.000 1.984 3 K HA 0.022 4.331 4.320 -0.018 0.000 0.209 3 K C 0.091 176.624 176.600 -0.112 0.000 1.046 3 K CA 1.271 57.477 56.287 -0.135 0.000 0.934 3 K CB 0.205 32.658 32.500 -0.079 0.000 0.717 3 K HN 0.672 nan 8.250 nan 0.000 0.438 4 A N 0.136 122.889 122.820 -0.112 0.000 2.604 4 A HA 0.413 4.723 4.320 -0.018 0.000 0.295 4 A C -1.273 176.277 177.584 -0.058 0.000 1.067 4 A CA -0.755 51.239 52.037 -0.072 0.000 0.683 4 A CB 1.526 20.500 19.000 -0.042 0.000 1.281 4 A HN -0.074 nan 8.150 nan 0.000 0.407 5 V N 2.860 122.750 119.914 -0.039 0.000 2.427 5 V HA 0.248 4.357 4.120 -0.018 0.000 0.268 5 V C 1.460 177.549 176.094 -0.009 0.000 1.046 5 V CA 0.541 62.829 62.300 -0.019 0.000 0.970 5 V CB 0.875 32.690 31.823 -0.014 0.000 1.001 5 V HN 1.121 nan 8.190 nan 0.000 0.476 6 V N 2.402 122.316 119.914 0.001 0.000 2.825 6 V HA 0.295 4.404 4.120 -0.018 0.000 0.246 6 V C 0.660 176.758 176.094 0.006 0.000 1.068 6 V CA 0.756 63.058 62.300 0.004 0.000 1.088 6 V CB -0.230 31.598 31.823 0.009 0.000 0.733 6 V HN 0.662 nan 8.190 nan 0.000 0.468 7 M N 2.175 121.780 119.600 0.009 0.000 2.263 7 M HA 0.495 4.964 4.480 -0.018 0.000 0.295 7 M C -1.542 174.762 176.300 0.007 0.000 1.028 7 M CA -0.570 54.735 55.300 0.009 0.000 0.921 7 M CB 2.279 34.887 32.600 0.013 0.000 1.601 7 M HN 0.434 nan 8.290 nan 0.000 0.440 8 D N 0.201 120.603 120.400 0.004 0.000 2.440 8 D HA 0.192 4.821 4.640 -0.018 0.000 0.258 8 D C 0.720 177.021 176.300 0.002 0.000 1.092 8 D CA -0.699 53.302 54.000 0.002 0.000 1.016 8 D CB 0.798 41.598 40.800 -0.000 0.000 1.141 8 D HN 0.697 nan 8.370 nan 0.000 0.552 9 E N -0.598 119.602 120.200 -0.001 0.000 2.086 9 E HA -0.403 3.936 4.350 -0.018 0.000 0.200 9 E C 1.738 178.337 176.600 -0.000 0.000 1.012 9 E CA 1.575 57.973 56.400 -0.003 0.000 0.812 9 E CB 0.041 29.737 29.700 -0.007 0.000 0.743 9 E HN 0.606 nan 8.360 nan 0.000 0.453 10 Q N -0.281 119.519 119.800 0.000 0.000 2.030 10 Q HA -0.239 4.090 4.340 -0.018 0.000 0.204 10 Q C 2.136 178.139 176.000 0.005 0.000 0.986 10 Q CA 1.863 57.667 55.803 0.002 0.000 0.843 10 Q CB -0.249 28.490 28.738 0.001 0.000 0.904 10 Q HN 0.397 nan 8.270 nan 0.000 0.420 11 A N 0.700 123.524 122.820 0.006 0.000 1.865 11 A HA -0.213 4.096 4.320 -0.018 0.000 0.217 11 A C 1.995 179.586 177.584 0.012 0.000 1.191 11 A CA 1.636 53.678 52.037 0.009 0.000 0.623 11 A CB -0.881 18.124 19.000 0.009 0.000 0.826 11 A HN 0.494 nan 8.150 nan 0.000 0.444 12 I N -1.149 119.427 120.570 0.010 0.000 2.248 12 I HA -0.310 3.849 4.170 -0.018 0.000 0.248 12 I C 2.780 178.904 176.117 0.012 0.000 1.107 12 I CA 1.705 63.012 61.300 0.012 0.000 1.373 12 I CB -0.386 37.618 38.000 0.007 0.000 1.055 12 I HN 0.356 nan 8.210 nan 0.000 0.418 13 R N 0.853 121.359 120.500 0.009 0.000 2.070 13 R HA -0.128 4.201 4.340 -0.018 0.000 0.232 13 R C 2.605 178.916 176.300 0.017 0.000 1.138 13 R CA 1.440 57.546 56.100 0.010 0.000 0.936 13 R CB -0.124 30.181 30.300 0.007 0.000 0.839 13 R HN 0.293 nan 8.270 nan 0.000 0.429 14 R N -0.003 120.508 120.500 0.018 0.000 2.091 14 R HA -0.136 4.194 4.340 -0.018 0.000 0.238 14 R C 2.260 178.579 176.300 0.032 0.000 1.136 14 R CA 1.426 57.540 56.100 0.024 0.000 0.959 14 R CB -0.555 29.756 30.300 0.017 0.000 0.856 14 R HN 0.261 nan 8.270 nan 0.000 0.437 15 A N 1.798 124.635 122.820 0.028 0.000 1.858 15 A HA -0.121 4.188 4.320 -0.018 0.000 0.216 15 A C 2.368 179.973 177.584 0.036 0.000 1.190 15 A CA 1.133 53.191 52.037 0.035 0.000 0.617 15 A CB -0.672 18.348 19.000 0.032 0.000 0.827 15 A HN 0.170 nan 8.150 nan 0.000 0.443 16 L N -0.669 120.569 121.223 0.025 0.000 2.079 16 L HA -0.205 4.125 4.340 -0.018 0.000 0.210 16 L C 2.807 179.683 176.870 0.010 0.000 1.081 16 L CA 1.848 56.695 54.840 0.011 0.000 0.752 16 L CB -0.850 41.212 42.059 0.005 0.000 0.896 16 L HN 0.381 nan 8.230 nan 0.000 0.433 17 T N -1.074 113.500 114.554 0.033 0.000 2.737 17 T HA -0.206 4.133 4.350 -0.018 0.000 0.265 17 T C 1.974 176.759 174.700 0.141 0.000 1.038 17 T CA 1.340 63.480 62.100 0.068 0.000 1.144 17 T CB -0.176 68.745 68.868 0.089 0.000 0.866 17 T HN 0.295 nan 8.240 nan 0.000 0.434 18 R N 0.824 121.394 120.500 0.118 0.000 2.083 18 R HA -0.065 4.264 4.340 -0.018 0.000 0.237 18 R C 2.356 178.723 176.300 0.113 0.000 1.137 18 R CA 1.585 57.763 56.100 0.129 0.000 0.951 18 R CB -0.557 29.789 30.300 0.077 0.000 0.851 18 R HN 0.371 nan 8.270 nan 0.000 0.434 19 I N 1.140 121.743 120.570 0.054 0.000 2.264 19 I HA -0.275 3.884 4.170 -0.018 0.000 0.248 19 I C 2.655 178.686 176.117 -0.142 0.000 1.111 19 I CA 1.350 62.641 61.300 -0.015 0.000 1.382 19 I CB -0.426 37.562 38.000 -0.021 0.000 1.060 19 I HN 0.371 nan 8.210 nan 0.000 0.418 20 A N 0.158 122.910 122.820 -0.113 0.000 1.877 20 A HA -0.247 4.062 4.320 -0.018 0.000 0.216 20 A C 2.260 179.721 177.584 -0.205 0.000 1.186 20 A CA 1.604 53.525 52.037 -0.193 0.000 0.620 20 A CB -0.936 17.947 19.000 -0.195 0.000 0.822 20 A HN 0.414 nan 8.150 nan 0.000 0.443 21 H N -0.409 118.622 119.070 -0.066 0.000 2.321 21 H HA -0.115 4.431 4.556 -0.018 0.000 0.300 21 H C 2.154 177.465 175.328 -0.028 0.000 1.087 21 H CA 1.809 57.835 56.048 -0.036 0.000 1.319 21 H CB -0.277 29.479 29.762 -0.010 0.000 1.379 21 H HN 0.666 nan 8.280 nan 0.000 0.501 22 E N 0.492 120.757 120.200 0.109 0.000 2.033 22 E HA -0.182 4.157 4.350 -0.018 0.000 0.199 22 E C 2.448 179.078 176.600 0.050 0.000 1.011 22 E CA 1.259 57.749 56.400 0.150 0.000 0.815 22 E CB -0.175 29.699 29.700 0.289 0.000 0.755 22 E HN 0.355 nan 8.360 nan 0.000 0.451 23 I N 1.000 121.358 120.570 -0.354 0.000 2.113 23 I HA -0.355 3.804 4.170 -0.018 0.000 0.242 23 I C 2.486 178.529 176.117 -0.124 0.000 1.064 23 I CA 1.339 62.357 61.300 -0.470 0.000 1.320 23 I CB -0.428 37.209 38.000 -0.605 0.000 1.028 23 I HN 0.174 nan 8.210 nan 0.000 0.406 24 I N 0.291 120.799 120.570 -0.103 0.000 2.163 24 I HA -0.324 3.835 4.170 -0.018 0.000 0.243 24 I C 2.659 178.786 176.117 0.016 0.000 1.085 24 I CA 1.655 62.927 61.300 -0.046 0.000 1.347 24 I CB -0.513 37.450 38.000 -0.062 0.000 1.044 24 I HN 0.324 nan 8.210 nan 0.000 0.408 25 E N 1.249 121.479 120.200 0.051 0.000 2.051 25 E HA -0.277 4.062 4.350 -0.018 0.000 0.192 25 E C 2.359 179.013 176.600 0.091 0.000 0.991 25 E CA 1.244 57.691 56.400 0.077 0.000 0.799 25 E CB -0.032 29.728 29.700 0.100 0.000 0.748 25 E HN 0.263 nan 8.360 nan 0.000 0.449 26 R N -0.096 120.489 120.500 0.142 0.000 2.285 26 R HA -0.005 4.324 4.340 -0.018 0.000 0.213 26 R C 1.037 177.407 176.300 0.117 0.000 1.068 26 R CA 0.991 57.184 56.100 0.156 0.000 1.004 26 R CB 0.162 30.627 30.300 0.274 0.000 0.873 26 R HN 0.169 nan 8.270 nan 0.000 0.467 27 N N 0.383 119.137 118.700 0.091 0.000 2.184 27 N HA 0.027 4.756 4.740 -0.018 0.000 0.206 27 N C -0.749 174.784 175.510 0.039 0.000 1.151 27 N CA 0.107 53.195 53.050 0.063 0.000 0.878 27 N CB 0.825 39.344 38.487 0.054 0.000 1.014 27 N HN 0.022 nan 8.380 nan 0.000 0.512 28 K N 0.859 121.282 120.400 0.039 0.000 3.393 28 K HA -0.164 4.146 4.320 -0.018 0.000 0.272 28 K C 0.349 176.959 176.600 0.018 0.000 1.004 28 K CA 0.506 56.810 56.287 0.028 0.000 0.764 28 K CB -1.539 30.977 32.500 0.027 0.000 1.373 28 K HN 0.501 nan 8.250 nan 0.000 0.458 29 G N -0.047 108.759 108.800 0.011 0.000 2.525 29 G HA2 0.050 3.999 3.960 -0.018 0.000 0.685 29 G HA3 0.050 3.999 3.960 -0.018 0.000 0.685 29 G C -0.180 174.715 174.900 -0.008 0.000 1.290 29 G CA -0.507 44.592 45.100 -0.001 0.000 0.915 29 G HN 0.515 nan 8.290 nan 0.000 0.548 30 I N -2.081 118.479 120.570 -0.016 0.000 4.009 30 I HA 0.343 4.502 4.170 -0.018 0.000 0.331 30 I C 0.097 176.207 176.117 -0.012 0.000 1.462 30 I CA -1.292 59.995 61.300 -0.022 0.000 1.117 30 I CB 0.061 38.037 38.000 -0.041 0.000 1.091 30 I HN 0.318 nan 8.210 nan 0.000 0.410 31 D N 2.253 122.651 120.400 -0.003 0.000 2.425 31 D HA 0.465 5.095 4.640 -0.018 0.000 0.247 31 D C 1.515 177.819 176.300 0.008 0.000 1.147 31 D CA 0.990 54.991 54.000 0.002 0.000 0.879 31 D CB 0.502 41.305 40.800 0.005 0.000 1.179 31 D HN 0.441 nan 8.370 nan 0.000 0.456 32 G N 1.411 110.217 108.800 0.011 0.000 2.179 32 G HA2 -0.318 3.631 3.960 -0.018 0.000 0.260 32 G HA3 -0.318 3.631 3.960 -0.018 0.000 0.260 32 G C 0.298 175.209 174.900 0.019 0.000 0.977 32 G CA -0.034 45.077 45.100 0.019 0.000 0.641 32 G HN 0.664 nan 8.290 nan 0.000 0.533 33 C N 0.844 120.148 119.300 0.007 0.000 2.369 33 C HA 0.694 5.143 4.460 -0.018 0.000 0.358 33 C C 0.697 175.679 174.990 -0.014 0.000 1.274 33 C CA -0.531 58.486 59.018 -0.002 0.000 1.935 33 C CB 0.925 28.654 27.740 -0.018 0.000 2.431 33 C HN 0.408 nan 8.230 nan 0.000 0.545 34 V N 5.513 125.415 119.914 -0.020 0.000 2.588 34 V HA 0.459 4.568 4.120 -0.018 0.000 0.304 34 V C -0.303 175.725 176.094 -0.110 0.000 1.042 34 V CA -0.452 61.815 62.300 -0.055 0.000 0.877 34 V CB 1.682 33.492 31.823 -0.021 0.000 0.996 34 V HN 0.674 nan 8.190 nan 0.000 0.425 35 L N 4.565 125.699 121.223 -0.148 0.000 2.289 35 L HA 0.698 5.027 4.340 -0.018 0.000 0.285 35 L C -0.780 175.933 176.870 -0.262 0.000 1.049 35 L CA -0.662 54.081 54.840 -0.162 0.000 0.804 35 L CB 1.852 43.834 42.059 -0.127 0.000 1.195 35 L HN 0.378 nan 8.230 nan 0.000 0.428 36 V N 2.067 121.832 119.914 -0.248 0.000 2.525 36 V HA 0.479 4.588 4.120 -0.018 0.000 0.299 36 V C 0.408 176.399 176.094 -0.173 0.000 1.034 36 V CA -0.642 61.461 62.300 -0.327 0.000 0.863 36 V CB 1.742 33.302 31.823 -0.438 0.000 0.999 36 V HN 0.857 nan 8.190 nan 0.000 0.423 37 G N 4.609 113.315 108.800 -0.156 0.000 2.353 37 G HA2 0.622 4.571 3.960 -0.018 0.000 0.284 37 G HA3 0.622 4.571 3.960 -0.018 0.000 0.284 37 G C -0.462 174.403 174.900 -0.059 0.000 1.172 37 G CA -0.447 44.596 45.100 -0.095 0.000 0.854 37 G HN 0.662 nan 8.290 nan 0.000 0.485 38 I N 3.102 123.657 120.570 -0.025 0.000 2.291 38 I HA 0.251 4.410 4.170 -0.018 0.000 0.290 38 I C 0.293 176.408 176.117 -0.003 0.000 1.050 38 I CA -0.407 60.895 61.300 0.004 0.000 1.245 38 I CB 0.455 38.472 38.000 0.029 0.000 1.405 38 I HN 0.660 nan 8.210 nan 0.000 0.478 39 K N 2.556 122.951 120.400 -0.008 0.000 0.937 39 K HA -0.186 4.123 4.320 -0.018 0.000 0.807 39 K C 0.980 177.553 176.600 -0.045 0.000 2.012 39 K CA 0.641 56.917 56.287 -0.017 0.000 1.378 39 K CB -0.727 31.769 32.500 -0.007 0.000 2.580 39 K HN 0.639 nan 8.250 nan 0.000 0.292 40 T N 1.163 115.694 114.554 -0.038 0.000 2.607 40 T HA -0.215 4.124 4.350 -0.018 0.000 0.267 40 T C 1.623 176.314 174.700 -0.015 0.000 1.049 40 T CA 2.049 64.117 62.100 -0.054 0.000 1.162 40 T CB -0.200 68.679 68.868 0.018 0.000 0.863 40 T HN 0.405 nan 8.240 nan 0.000 0.424 41 R N 0.621 121.159 120.500 0.062 0.000 2.316 41 R HA 0.114 4.443 4.340 -0.018 0.000 0.202 41 R C 2.534 178.879 176.300 0.075 0.000 1.029 41 R CA 0.556 56.729 56.100 0.122 0.000 1.018 41 R CB -0.195 30.158 30.300 0.088 0.000 0.888 41 R HN 0.457 nan 8.270 nan 0.000 0.471 42 G N 0.435 109.243 108.800 0.015 0.000 2.595 42 G HA2 -0.052 3.897 3.960 -0.018 0.000 0.213 42 G HA3 -0.052 3.897 3.960 -0.018 0.000 0.213 42 G C 1.356 176.235 174.900 -0.036 0.000 1.141 42 G CA -0.130 44.971 45.100 0.001 0.000 0.806 42 G HN 0.098 nan 8.290 nan 0.000 0.530 43 I N -0.332 120.176 120.570 -0.103 0.000 2.286 43 I HA -0.101 4.058 4.170 -0.018 0.000 0.245 43 I C 2.312 178.334 176.117 -0.158 0.000 1.104 43 I CA 0.814 62.006 61.300 -0.180 0.000 1.397 43 I CB -0.226 37.599 38.000 -0.291 0.000 1.072 43 I HN 0.053 nan 8.210 nan 0.000 0.417 44 Y N 1.057 121.344 120.300 -0.021 0.000 2.181 44 Y HA -0.192 4.349 4.550 -0.015 0.000 0.288 44 Y C 2.438 178.323 175.900 -0.024 0.000 1.146 44 Y CA 1.229 59.317 58.100 -0.020 0.000 1.164 44 Y CB -0.732 37.719 38.460 -0.015 0.000 0.982 44 Y HN 0.060 nan 8.280 nan 0.000 0.515 45 L N -1.049 120.254 121.223 0.133 0.000 2.017 45 L HA -0.253 4.076 4.340 -0.018 0.000 0.208 45 L C 2.676 179.558 176.870 0.019 0.000 1.073 45 L CA 1.235 56.112 54.840 0.062 0.000 0.745 45 L CB -0.967 41.118 42.059 0.043 0.000 0.894 45 L HN 0.206 nan 8.230 nan 0.000 0.432 46 A N 0.177 122.992 122.820 -0.007 0.000 1.940 46 A HA -0.235 4.074 4.320 -0.018 0.000 0.219 46 A C 2.360 179.921 177.584 -0.039 0.000 1.176 46 A CA 1.702 53.712 52.037 -0.045 0.000 0.631 46 A CB -0.508 18.445 19.000 -0.078 0.000 0.814 46 A HN 0.353 nan 8.150 nan 0.000 0.446 47 R N -0.803 119.690 120.500 -0.012 0.000 2.073 47 R HA -0.089 4.240 4.340 -0.018 0.000 0.234 47 R C 2.491 178.797 176.300 0.010 0.000 1.134 47 R CA 1.535 57.638 56.100 0.005 0.000 0.952 47 R CB -0.325 30.009 30.300 0.057 0.000 0.850 47 R HN 0.503 nan 8.270 nan 0.000 0.433 48 R N 0.664 121.179 120.500 0.026 0.000 2.073 48 R HA -0.104 4.225 4.340 -0.018 0.000 0.234 48 R C 2.417 178.704 176.300 -0.022 0.000 1.134 48 R CA 1.303 57.408 56.100 0.008 0.000 0.952 48 R CB -0.523 29.785 30.300 0.014 0.000 0.850 48 R HN 0.204 nan 8.270 nan 0.000 0.433 49 L N 0.314 121.516 121.223 -0.035 0.000 1.989 49 L HA -0.226 4.103 4.340 -0.018 0.000 0.211 49 L C 2.772 179.596 176.870 -0.077 0.000 1.071 49 L CA 1.482 56.282 54.840 -0.068 0.000 0.749 49 L CB -0.762 41.244 42.059 -0.087 0.000 0.890 49 L HN 0.270 nan 8.230 nan 0.000 0.431 50 A N -0.269 122.512 122.820 -0.066 0.000 1.917 50 A HA -0.308 4.001 4.320 -0.018 0.000 0.219 50 A C 2.247 179.799 177.584 -0.054 0.000 1.182 50 A CA 2.162 54.161 52.037 -0.063 0.000 0.633 50 A CB -0.658 18.311 19.000 -0.053 0.000 0.819 50 A HN 0.529 nan 8.150 nan 0.000 0.448 51 E N -0.669 119.508 120.200 -0.040 0.000 2.038 51 E HA -0.260 4.079 4.350 -0.018 0.000 0.195 51 E C 2.306 178.879 176.600 -0.046 0.000 1.000 51 E CA 1.287 57.667 56.400 -0.032 0.000 0.803 51 E CB -0.084 29.605 29.700 -0.018 0.000 0.750 51 E HN 0.416 nan 8.360 nan 0.000 0.448 52 R N 0.431 120.896 120.500 -0.058 0.000 2.080 52 R HA -0.154 4.176 4.340 -0.018 0.000 0.236 52 R C 2.529 178.764 176.300 -0.108 0.000 1.137 52 R CA 1.401 57.453 56.100 -0.079 0.000 0.943 52 R CB -1.129 29.114 30.300 -0.094 0.000 0.846 52 R HN 0.397 nan 8.270 nan 0.000 0.431 53 I N 0.958 121.457 120.570 -0.118 0.000 2.118 53 I HA -0.331 3.828 4.170 -0.018 0.000 0.241 53 I C 2.574 178.638 176.117 -0.088 0.000 1.070 53 I CA 1.880 63.106 61.300 -0.124 0.000 1.327 53 I CB -0.510 37.423 38.000 -0.112 0.000 1.034 53 I HN 0.187 nan 8.210 nan 0.000 0.405 54 E N 1.220 121.381 120.200 -0.066 0.000 2.114 54 E HA -0.298 4.041 4.350 -0.018 0.000 0.199 54 E C 2.113 178.687 176.600 -0.043 0.000 1.008 54 E CA 1.894 58.266 56.400 -0.046 0.000 0.810 54 E CB -0.135 29.544 29.700 -0.035 0.000 0.739 54 E HN 0.521 nan 8.360 nan 0.000 0.456 55 Q N -0.367 119.404 119.800 -0.048 0.000 2.049 55 Q HA -0.047 4.282 4.340 -0.018 0.000 0.198 55 Q C 2.466 178.441 176.000 -0.042 0.000 0.971 55 Q CA 1.530 57.310 55.803 -0.039 0.000 0.833 55 Q CB -0.076 28.642 28.738 -0.034 0.000 0.896 55 Q HN 0.409 nan 8.270 nan 0.000 0.434 56 I N 0.755 121.281 120.570 -0.074 0.000 2.202 56 I HA -0.211 3.948 4.170 -0.018 0.000 0.242 56 I C 1.886 177.974 176.117 -0.048 0.000 1.091 56 I CA 1.010 62.264 61.300 -0.076 0.000 1.368 56 I CB -0.035 37.852 38.000 -0.188 0.000 1.058 56 I HN 0.141 nan 8.210 nan 0.000 0.410 57 E N 0.338 120.504 120.200 -0.056 0.000 2.447 57 E HA 0.082 4.421 4.350 -0.018 0.000 0.195 57 E C 1.564 178.150 176.600 -0.024 0.000 1.028 57 E CA 0.760 57.138 56.400 -0.036 0.000 0.876 57 E CB 0.398 30.073 29.700 -0.042 0.000 0.885 57 E HN 0.521 nan 8.360 nan 0.000 0.500 58 G N 1.435 110.219 108.800 -0.026 0.000 2.155 58 G HA2 -0.280 3.670 3.960 -0.018 0.000 0.257 58 G HA3 -0.280 3.670 3.960 -0.018 0.000 0.257 58 G C 0.317 175.207 174.900 -0.017 0.000 0.983 58 G CA 0.505 45.594 45.100 -0.018 0.000 0.676 58 G HN 0.546 nan 8.290 nan 0.000 0.528 59 A N -0.521 122.285 122.820 -0.022 0.000 2.435 59 A HA 0.932 5.241 4.320 -0.018 0.000 0.304 59 A C 0.209 177.778 177.584 -0.025 0.000 1.064 59 A CA 0.574 52.599 52.037 -0.020 0.000 0.727 59 A CB 1.485 20.474 19.000 -0.018 0.000 1.284 59 A HN 1.829 nan 8.150 nan 0.000 0.415 60 S N 0.433 116.120 115.700 -0.021 0.000 2.617 60 S HA 0.724 5.183 4.470 -0.018 0.000 0.283 60 S C -0.379 174.206 174.600 -0.026 0.000 1.189 60 S CA -0.566 57.619 58.200 -0.024 0.000 1.036 60 S CB 1.325 64.515 63.200 -0.018 0.000 1.014 60 S HN 0.895 nan 8.310 nan 0.000 0.522 61 V N 2.942 122.836 119.914 -0.034 0.000 2.513 61 V HA 0.474 4.583 4.120 -0.018 0.000 0.299 61 V C -2.304 173.768 176.094 -0.036 0.000 1.035 61 V CA -1.914 60.364 62.300 -0.037 0.000 0.889 61 V CB 1.136 32.926 31.823 -0.055 0.000 0.988 61 V HN 0.818 nan 8.190 nan 0.000 0.440 62 P HA 0.320 nan 4.420 nan 0.000 0.271 62 P C -1.074 176.188 177.300 -0.064 0.000 1.218 62 P CA -0.117 62.969 63.100 -0.023 0.000 0.780 62 P CB 0.726 32.431 31.700 0.009 0.000 0.901 63 V N 2.357 122.231 119.914 -0.068 0.000 2.588 63 V HA 0.692 4.801 4.120 -0.018 0.000 0.304 63 V C 0.609 176.612 176.094 -0.152 0.000 1.042 63 V CA -0.373 61.851 62.300 -0.126 0.000 0.877 63 V CB 1.815 33.582 31.823 -0.095 0.000 0.996 63 V HN 0.763 nan 8.190 nan 0.000 0.425 64 G N 3.100 111.691 108.800 -0.348 0.000 2.537 64 G HA2 0.800 4.749 3.960 -0.018 0.000 0.323 64 G HA3 0.800 4.749 3.960 -0.018 0.000 0.323 64 G C -1.061 173.694 174.900 -0.242 0.000 1.207 64 G CA -0.494 44.368 45.100 -0.396 0.000 0.976 64 G HN 0.637 nan 8.290 nan 0.000 0.487 65 E N -0.464 119.709 120.200 -0.045 0.000 2.293 65 E HA 0.506 4.845 4.350 -0.018 0.000 0.270 65 E C -1.328 175.310 176.600 0.065 0.000 0.879 65 E CA -0.605 55.779 56.400 -0.026 0.000 0.756 65 E CB 2.951 32.635 29.700 -0.026 0.000 1.208 65 E HN 0.160 nan 8.360 nan 0.000 0.428 66 L N 2.444 123.685 121.223 0.030 0.000 2.457 66 L HA 0.296 4.625 4.340 -0.018 0.000 0.266 66 L C -1.038 175.856 176.870 0.039 0.000 0.979 66 L CA -0.586 54.296 54.840 0.069 0.000 0.857 66 L CB 1.668 43.780 42.059 0.089 0.000 1.213 66 L HN 0.468 nan 8.230 nan 0.000 0.418 67 D N 5.174 125.597 120.400 0.039 0.000 2.522 67 D HA 0.188 4.817 4.640 -0.018 0.000 0.218 67 D C 0.548 176.877 176.300 0.047 0.000 1.149 67 D CA -0.329 53.688 54.000 0.028 0.000 0.981 67 D CB 1.239 42.050 40.800 0.017 0.000 1.041 67 D HN 0.280 nan 8.370 nan 0.000 0.518 68 I N 2.565 123.173 120.570 0.062 0.000 2.906 68 I HA -0.082 4.077 4.170 -0.018 0.000 0.312 68 I C 1.511 177.692 176.117 0.106 0.000 1.169 68 I CA 0.623 61.982 61.300 0.099 0.000 2.267 68 I CB -1.194 36.891 38.000 0.141 0.000 1.624 68 I HN 0.040 nan 8.210 nan 0.000 1.067 69 T N 3.949 118.552 114.554 0.082 0.000 3.051 69 T HA 0.155 4.494 4.350 -0.018 0.000 0.255 69 T C 1.564 176.327 174.700 0.104 0.000 1.085 69 T CA 0.138 62.283 62.100 0.076 0.000 1.109 69 T CB 0.153 69.048 68.868 0.045 0.000 0.921 69 T HN 0.400 nan 8.240 nan 0.000 0.488 70 L N 1.793 123.075 121.223 0.098 0.000 2.873 70 L HA 0.196 4.525 4.340 -0.018 0.000 0.252 70 L C -0.238 176.698 176.870 0.110 0.000 1.266 70 L CA -0.012 54.876 54.840 0.081 0.000 1.111 70 L CB -0.763 41.325 42.059 0.048 0.000 1.440 70 L HN 0.256 nan 8.230 nan 0.000 0.427 71 Y N 2.095 122.404 120.300 0.014 0.000 2.504 71 Y HA 0.259 4.797 4.550 -0.020 0.000 0.339 71 Y C 0.548 176.456 175.900 0.013 0.000 0.974 71 Y CA -1.138 56.972 58.100 0.015 0.000 1.232 71 Y CB 0.283 38.755 38.460 0.020 0.000 1.108 71 Y HN 0.121 nan 8.280 nan 0.000 0.509 72 R N 4.778 125.314 120.500 0.059 0.000 4.231 72 R HA 0.108 4.437 4.340 -0.018 0.000 0.250 72 R C 0.055 176.394 176.300 0.065 0.000 1.600 72 R CA -0.253 55.889 56.100 0.069 0.000 1.523 72 R CB -1.194 29.112 30.300 0.010 0.000 1.422 72 R HN 0.762 nan 8.270 nan 0.000 0.759 92 P HA 0.648 nan 4.420 nan 0.000 0.271 92 P C -1.203 176.075 177.300 -0.037 0.000 1.244 92 P CA 0.122 63.117 63.100 -0.174 0.000 0.793 92 P CB 0.166 31.767 31.700 -0.166 0.000 0.984 93 F N -3.271 116.676 119.950 -0.005 0.000 2.779 93 F HA 0.649 5.176 4.527 -0.001 0.000 0.316 93 F C -3.063 172.736 175.800 -0.003 0.000 1.164 93 F CA -3.042 54.955 58.000 -0.005 0.000 0.924 93 F CB -0.767 38.229 39.000 -0.007 0.000 1.348 93 F HN 0.081 nan 8.300 nan 0.000 0.467 94 P HA 0.373 nan 4.420 nan 0.000 0.266 94 P C -0.173 177.268 177.300 0.236 0.000 1.195 94 P CA -0.073 63.136 63.100 0.182 0.000 0.768 94 P CB 1.287 33.072 31.700 0.142 0.000 0.838 95 V N 0.340 120.317 119.914 0.105 0.000 4.138 95 V HA 0.014 4.124 4.120 -0.018 0.000 0.171 95 V C 0.376 176.506 176.094 0.060 0.000 1.315 95 V CA 0.416 62.776 62.300 0.101 0.000 1.238 95 V CB -0.536 31.305 31.823 0.030 0.000 1.358 95 V HN 0.465 nan 8.190 nan 0.000 0.587 96 T N 2.074 116.645 114.554 0.028 0.000 2.867 96 T HA 0.017 4.356 4.350 -0.018 0.000 0.290 96 T C 0.619 175.335 174.700 0.028 0.000 1.025 96 T CA 1.288 63.401 62.100 0.021 0.000 1.146 96 T CB -0.053 68.820 68.868 0.008 0.000 1.024 96 T HN 0.600 nan 8.240 nan 0.000 0.519 97 E N 1.150 121.365 120.200 0.026 0.000 2.450 97 E HA -0.238 4.101 4.350 -0.018 0.000 0.244 97 E C -0.191 176.428 176.600 0.032 0.000 1.226 97 E CA 0.965 57.380 56.400 0.026 0.000 0.720 97 E CB -0.342 29.369 29.700 0.019 0.000 1.254 97 E HN 0.370 nan 8.360 nan 0.000 0.399 98 R N 0.058 120.584 120.500 0.042 0.000 2.832 98 R HA 0.432 4.761 4.340 -0.018 0.000 0.271 98 R C -0.127 176.203 176.300 0.051 0.000 0.996 98 R CA -0.988 55.141 56.100 0.048 0.000 0.977 98 R CB 0.870 31.209 30.300 0.064 0.000 1.168 98 R HN 0.112 nan 8.270 nan 0.000 0.482 99 N N 0.880 119.606 118.700 0.045 0.000 2.521 99 N HA 0.078 4.807 4.740 -0.018 0.000 0.236 99 N C -1.078 174.459 175.510 0.046 0.000 1.067 99 N CA -0.221 52.858 53.050 0.047 0.000 0.939 99 N CB 0.615 39.130 38.487 0.045 0.000 1.201 99 N HN 0.247 nan 8.380 nan 0.000 0.511 100 V N 5.428 125.377 119.914 0.058 0.000 2.405 100 V HA 0.206 4.315 4.120 -0.018 0.000 0.264 100 V C 0.621 176.737 176.094 0.036 0.000 1.048 100 V CA -0.306 62.022 62.300 0.047 0.000 0.966 100 V CB -0.056 31.822 31.823 0.093 0.000 1.015 100 V HN 0.547 nan 8.190 nan 0.000 0.477 101 I N 6.636 127.208 120.570 0.004 0.000 2.307 101 I HA 0.307 4.466 4.170 -0.018 0.000 0.287 101 I C 0.032 176.145 176.117 -0.007 0.000 1.054 101 I CA -0.224 61.092 61.300 0.027 0.000 1.218 101 I CB 0.736 38.739 38.000 0.006 0.000 1.398 101 I HN 0.383 nan 8.210 nan 0.000 0.475 102 L N 6.710 127.947 121.223 0.023 0.000 2.416 102 L HA 0.354 4.683 4.340 -0.018 0.000 0.272 102 L C -0.237 176.646 176.870 0.023 0.000 1.161 102 L CA -0.316 54.529 54.840 0.008 0.000 0.845 102 L CB 0.965 43.045 42.059 0.035 0.000 1.119 102 L HN 0.304 nan 8.230 nan 0.000 0.464 103 V N 2.000 121.912 119.914 -0.003 0.000 2.588 103 V HA 0.542 4.652 4.120 -0.018 0.000 0.304 103 V C -0.663 175.440 176.094 0.014 0.000 1.042 103 V CA -0.618 61.687 62.300 0.008 0.000 0.877 103 V CB 2.098 33.909 31.823 -0.020 0.000 0.996 103 V HN 0.709 nan 8.190 nan 0.000 0.425 104 D N 1.599 122.019 120.400 0.033 0.000 2.655 104 D HA 0.239 4.868 4.640 -0.018 0.000 0.229 104 D C 0.094 176.419 176.300 0.042 0.000 1.229 104 D CA -0.287 53.734 54.000 0.036 0.000 0.807 104 D CB 2.756 43.584 40.800 0.047 0.000 1.514 104 D HN 0.624 nan 8.370 nan 0.000 0.444 105 D N 0.511 120.935 120.400 0.039 0.000 2.137 105 D HA -0.032 4.597 4.640 -0.018 0.000 0.202 105 D C 0.482 176.805 176.300 0.039 0.000 0.970 105 D CA 0.740 54.762 54.000 0.038 0.000 0.837 105 D CB 0.342 41.162 40.800 0.034 0.000 0.981 105 D HN 0.088 nan 8.370 nan 0.000 0.475 106 V N 0.830 120.768 119.914 0.041 0.000 2.709 106 V HA 0.357 4.466 4.120 -0.018 0.000 0.308 106 V C -1.035 175.108 176.094 0.082 0.000 1.062 106 V CA -1.083 61.246 62.300 0.049 0.000 0.901 106 V CB 2.340 34.175 31.823 0.021 0.000 1.003 106 V HN 0.139 nan 8.190 nan 0.000 0.425 107 L N 4.528 125.813 121.223 0.104 0.000 2.298 107 L HA 0.570 4.899 4.340 -0.018 0.000 0.284 107 L C -0.674 176.338 176.870 0.236 0.000 1.013 107 L CA 0.370 55.296 54.840 0.142 0.000 0.824 107 L CB 0.909 43.031 42.059 0.105 0.000 1.221 107 L HN 0.652 nan 8.230 nan 0.000 0.418 108 F N 1.709 121.695 119.950 0.059 0.000 2.138 108 F HA 0.091 4.607 4.527 -0.019 0.000 0.212 108 F C 1.807 177.659 175.800 0.087 0.000 1.162 108 F CA 0.525 58.573 58.000 0.080 0.000 1.251 108 F CB 0.632 39.675 39.000 0.072 0.000 1.676 108 F HN 0.521 nan 8.300 nan 0.000 0.409 109 T N -1.714 112.748 114.554 -0.154 0.000 2.985 109 T HA 0.173 4.512 4.350 -0.018 0.000 0.266 109 T C 1.529 176.202 174.700 -0.045 0.000 1.076 109 T CA 1.204 63.153 62.100 -0.252 0.000 1.135 109 T CB -0.147 68.559 68.868 -0.270 0.000 0.890 109 T HN 1.036 nan 8.240 nan 0.000 0.480 110 G N 1.396 110.226 108.800 0.049 0.000 2.175 110 G HA2 -0.292 3.657 3.960 -0.018 0.000 0.244 110 G HA3 -0.292 3.657 3.960 -0.018 0.000 0.244 110 G C 1.060 176.000 174.900 0.068 0.000 0.982 110 G CA 0.346 45.482 45.100 0.059 0.000 0.641 110 G HN 0.556 nan 8.290 nan 0.000 0.527 111 R N -0.126 120.429 120.500 0.091 0.000 2.120 111 R HA -0.005 4.324 4.340 -0.018 0.000 0.234 111 R C 2.571 178.962 176.300 0.152 0.000 1.123 111 R CA 1.781 57.930 56.100 0.082 0.000 0.975 111 R CB -0.445 29.925 30.300 0.117 0.000 0.866 111 R HN 0.409 nan 8.270 nan 0.000 0.446 112 T N 0.512 115.249 114.554 0.305 0.000 2.857 112 T HA -0.048 4.291 4.350 -0.018 0.000 0.266 112 T C 1.967 176.765 174.700 0.163 0.000 1.048 112 T CA 0.944 63.240 62.100 0.327 0.000 1.139 112 T CB -0.004 69.013 68.868 0.248 0.000 0.874 112 T HN -0.010 nan 8.240 nan 0.000 0.455 113 V N 1.389 121.373 119.914 0.116 0.000 2.358 113 V HA -0.123 3.986 4.120 -0.018 0.000 0.246 113 V C 2.609 178.738 176.094 0.057 0.000 1.047 113 V CA 1.547 63.894 62.300 0.079 0.000 1.035 113 V CB -0.560 31.302 31.823 0.065 0.000 0.658 113 V HN 0.339 nan 8.190 nan 0.000 0.452 114 R N 0.138 120.662 120.500 0.040 0.000 2.091 114 R HA -0.201 4.128 4.340 -0.018 0.000 0.238 114 R C 2.320 178.624 176.300 0.008 0.000 1.136 114 R CA 1.773 57.880 56.100 0.012 0.000 0.959 114 R CB -0.452 29.839 30.300 -0.015 0.000 0.856 114 R HN 0.503 nan 8.270 nan 0.000 0.437 115 A N 0.678 123.502 122.820 0.007 0.000 1.877 115 A HA -0.133 4.176 4.320 -0.018 0.000 0.216 115 A C 2.377 179.987 177.584 0.043 0.000 1.186 115 A CA 1.757 53.798 52.037 0.007 0.000 0.620 115 A CB -0.931 18.080 19.000 0.017 0.000 0.822 115 A HN 0.537 nan 8.150 nan 0.000 0.443 116 A N -0.488 122.373 122.820 0.068 0.000 1.892 116 A HA -0.234 4.075 4.320 -0.018 0.000 0.218 116 A C 2.300 179.926 177.584 0.070 0.000 1.188 116 A CA 2.113 54.196 52.037 0.077 0.000 0.631 116 A CB -0.623 18.423 19.000 0.076 0.000 0.822 116 A HN 0.562 nan 8.150 nan 0.000 0.447 117 M N -1.071 118.561 119.600 0.054 0.000 2.065 117 M HA -0.208 4.261 4.480 -0.018 0.000 0.259 117 M C 1.868 178.192 176.300 0.040 0.000 1.069 117 M CA 2.174 57.502 55.300 0.047 0.000 1.110 117 M CB -0.813 31.806 32.600 0.032 0.000 1.328 117 M HN 0.346 nan 8.290 nan 0.000 0.405 118 D N 0.557 120.972 120.400 0.025 0.000 2.116 118 D HA -0.152 4.478 4.640 -0.018 0.000 0.193 118 D C 1.905 178.217 176.300 0.021 0.000 0.998 118 D CA 1.885 55.894 54.000 0.014 0.000 0.836 118 D CB -0.190 40.609 40.800 -0.000 0.000 0.951 118 D HN 0.370 nan 8.370 nan 0.000 0.449 119 A N 0.172 123.012 122.820 0.035 0.000 1.841 119 A HA -0.180 4.129 4.320 -0.018 0.000 0.216 119 A C 2.518 180.128 177.584 0.044 0.000 1.199 119 A CA 1.761 53.822 52.037 0.040 0.000 0.621 119 A CB -1.068 17.972 19.000 0.066 0.000 0.835 119 A HN 0.130 nan 8.150 nan 0.000 0.445 120 V N -0.257 119.710 119.914 0.088 0.000 2.250 120 V HA -0.398 3.711 4.120 -0.018 0.000 0.253 120 V C 2.684 178.806 176.094 0.047 0.000 1.065 120 V CA 2.695 65.063 62.300 0.113 0.000 1.039 120 V CB -0.679 31.236 31.823 0.154 0.000 0.647 120 V HN 0.610 nan 8.190 nan 0.000 0.446 121 M N -0.910 118.712 119.600 0.037 0.000 2.374 121 M HA -0.142 4.327 4.480 -0.018 0.000 0.264 121 M C 1.827 178.126 176.300 -0.002 0.000 1.067 121 M CA 1.283 56.593 55.300 0.017 0.000 1.103 121 M CB -0.407 32.203 32.600 0.017 0.000 1.402 121 M HN 0.319 nan 8.290 nan 0.000 0.444 122 D N 0.418 120.814 120.400 -0.006 0.000 2.218 122 D HA -0.077 4.552 4.640 -0.018 0.000 0.204 122 D C 1.256 177.533 176.300 -0.038 0.000 0.976 122 D CA 1.065 55.054 54.000 -0.019 0.000 0.853 122 D CB 0.078 40.868 40.800 -0.017 0.000 0.939 122 D HN 0.314 nan 8.370 nan 0.000 0.481 123 L N -0.252 120.938 121.223 -0.056 0.000 2.783 123 L HA 0.299 4.628 4.340 -0.018 0.000 0.236 123 L C 0.657 177.474 176.870 -0.087 0.000 1.225 123 L CA -0.164 54.614 54.840 -0.104 0.000 1.026 123 L CB 0.079 42.016 42.059 -0.204 0.000 1.314 123 L HN 0.017 nan 8.230 nan 0.000 0.489 124 G N -0.451 108.322 108.800 -0.044 0.000 2.353 124 G HA2 -0.043 3.906 3.960 -0.018 0.000 0.424 124 G HA3 -0.043 3.906 3.960 -0.018 0.000 0.424 124 G C -1.316 173.582 174.900 -0.004 0.000 1.320 124 G CA -1.054 44.030 45.100 -0.027 0.000 0.995 124 G HN -0.077 nan 8.290 nan 0.000 0.580 125 R N 1.068 121.569 120.500 0.002 0.000 2.369 125 R HA 0.402 4.731 4.340 -0.018 0.000 0.310 125 R C -2.557 173.757 176.300 0.022 0.000 1.141 125 R CA -1.672 54.435 56.100 0.011 0.000 1.116 125 R CB 0.645 30.949 30.300 0.007 0.000 1.135 125 R HN 0.259 nan 8.270 nan 0.000 0.529 126 P HA 0.073 nan 4.420 nan 0.000 0.271 126 P C 0.344 177.665 177.300 0.035 0.000 1.216 126 P CA 0.062 63.189 63.100 0.044 0.000 0.776 126 P CB 0.968 32.702 31.700 0.057 0.000 0.881 127 A N 4.068 126.909 122.820 0.036 0.000 2.066 127 A HA -0.030 4.279 4.320 -0.018 0.000 0.218 127 A C 0.711 178.313 177.584 0.030 0.000 1.157 127 A CA 1.174 53.229 52.037 0.029 0.000 0.670 127 A CB -0.598 18.420 19.000 0.029 0.000 0.804 127 A HN 0.712 nan 8.150 nan 0.000 0.453 128 R N -2.402 118.121 120.500 0.037 0.000 3.570 128 R HA 0.457 4.786 4.340 -0.018 0.000 0.270 128 R C -2.096 174.232 176.300 0.048 0.000 0.980 128 R CA -0.754 55.369 56.100 0.037 0.000 0.944 128 R CB -0.079 30.242 30.300 0.034 0.000 1.278 128 R HN 0.043 nan 8.270 nan 0.000 0.549 129 I N 2.048 122.646 120.570 0.047 0.000 2.465 129 I HA 0.367 4.526 4.170 -0.018 0.000 0.291 129 I C -0.235 175.916 176.117 0.057 0.000 1.014 129 I CA -0.943 60.391 61.300 0.056 0.000 1.093 129 I CB 2.225 40.257 38.000 0.054 0.000 1.267 129 I HN 0.558 nan 8.210 nan 0.000 0.431 130 Q N 4.620 124.469 119.800 0.082 0.000 2.418 130 Q HA 0.737 5.066 4.340 -0.018 0.000 0.276 130 Q C -1.463 174.607 176.000 0.117 0.000 1.081 130 Q CA -1.100 54.764 55.803 0.103 0.000 0.864 130 Q CB 3.077 31.937 28.738 0.203 0.000 1.384 130 Q HN 0.370 nan 8.270 nan 0.000 0.467 131 L N 0.334 121.630 121.223 0.122 0.000 2.410 131 L HA 0.793 5.122 4.340 -0.018 0.000 0.270 131 L C -1.904 175.096 176.870 0.217 0.000 0.983 131 L CA -0.335 54.581 54.840 0.127 0.000 0.822 131 L CB 1.940 44.039 42.059 0.066 0.000 1.285 131 L HN 0.739 nan 8.230 nan 0.000 0.409 132 A N 4.923 127.872 122.820 0.216 0.000 2.359 132 A HA 0.808 5.117 4.320 -0.018 0.000 0.303 132 A C -1.250 176.411 177.584 0.129 0.000 1.066 132 A CA -0.175 52.010 52.037 0.247 0.000 0.730 132 A CB 1.519 20.644 19.000 0.209 0.000 1.211 132 A HN 1.314 nan 8.150 nan 0.000 0.439 133 V N 1.460 121.445 119.914 0.118 0.000 2.876 133 V HA 0.630 4.739 4.120 -0.018 0.000 0.312 133 V C 0.587 176.724 176.094 0.073 0.000 1.085 133 V CA -0.597 61.752 62.300 0.081 0.000 0.945 133 V CB 1.536 33.403 31.823 0.075 0.000 1.017 133 V HN 0.932 nan 8.190 nan 0.000 0.428 134 L N 3.820 125.077 121.223 0.056 0.000 2.093 134 L HA 0.286 4.615 4.340 -0.018 0.000 0.208 134 L C 0.747 177.645 176.870 0.046 0.000 1.085 134 L CA 2.558 57.426 54.840 0.047 0.000 0.755 134 L CB 0.317 42.398 42.059 0.037 0.000 0.904 134 L HN 0.936 nan 8.230 nan 0.000 0.435 135 V N -1.454 118.488 119.914 0.046 0.000 2.888 135 V HA 0.494 4.603 4.120 -0.018 0.000 0.309 135 V C -1.771 174.354 176.094 0.051 0.000 1.114 135 V CA -0.868 61.457 62.300 0.042 0.000 0.940 135 V CB 1.965 33.806 31.823 0.031 0.000 1.021 135 V HN 0.138 nan 8.190 nan 0.000 0.426 136 D N 4.554 124.983 120.400 0.048 0.000 2.440 136 D HA 0.395 5.024 4.640 -0.018 0.000 0.239 136 D C 0.737 177.070 176.300 0.056 0.000 1.084 136 D CA -0.517 53.518 54.000 0.059 0.000 0.843 136 D CB 1.831 42.658 40.800 0.044 0.000 1.097 136 D HN 0.831 nan 8.370 nan 0.000 0.531 137 R N 2.822 123.375 120.500 0.089 0.000 2.388 137 R HA 0.413 4.742 4.340 -0.018 0.000 0.247 137 R C 1.158 177.519 176.300 0.103 0.000 0.931 137 R CA -0.035 56.117 56.100 0.086 0.000 1.082 137 R CB -0.073 30.267 30.300 0.066 0.000 1.135 137 R HN 0.414 nan 8.270 nan 0.000 0.525 138 G N 1.645 110.490 108.800 0.075 0.000 2.601 138 G HA2 -0.349 3.600 3.960 -0.018 0.000 0.252 138 G HA3 -0.349 3.600 3.960 -0.018 0.000 0.252 138 G C -0.188 174.781 174.900 0.116 0.000 1.294 138 G CA -0.035 45.054 45.100 -0.019 0.000 0.912 138 G HN 0.617 nan 8.290 nan 0.000 0.574 139 H N -1.469 117.671 119.070 0.116 0.000 2.839 139 H HA -0.138 4.407 4.556 -0.018 0.000 0.298 139 H C 1.386 176.628 175.328 -0.143 0.000 1.224 139 H CA 1.572 57.637 56.048 0.029 0.000 1.144 139 H CB -1.120 28.753 29.762 0.185 0.000 1.372 139 H HN 0.845 nan 8.280 nan 0.000 0.408 140 R N 0.970 121.470 120.500 0.001 0.000 2.861 140 R HA 0.086 4.415 4.340 -0.018 0.000 0.268 140 R C 1.214 177.467 176.300 -0.077 0.000 1.027 140 R CA 0.955 57.028 56.100 -0.045 0.000 1.163 140 R CB 0.378 30.669 30.300 -0.015 0.000 1.060 140 R HN 0.514 nan 8.270 nan 0.000 0.483 141 E N 0.880 121.030 120.200 -0.083 0.000 2.702 141 E HA 0.245 4.584 4.350 -0.018 0.000 0.225 141 E C -0.814 175.758 176.600 -0.047 0.000 0.942 141 E CA -0.003 56.352 56.400 -0.076 0.000 1.210 141 E CB 0.514 30.147 29.700 -0.111 0.000 1.143 141 E HN 0.321 nan 8.360 nan 0.000 0.544 142 L N 0.864 122.067 121.223 -0.035 0.000 2.469 142 L HA 0.412 4.741 4.340 -0.018 0.000 0.256 142 L C -2.432 174.428 176.870 -0.017 0.000 1.006 142 L CA -2.143 52.683 54.840 -0.024 0.000 0.832 142 L CB 2.296 44.343 42.059 -0.020 0.000 1.421 142 L HN -0.173 nan 8.230 nan 0.000 0.410 143 P HA 0.223 nan 4.420 nan 0.000 0.235 143 P C -0.819 176.475 177.300 -0.009 0.000 1.765 143 P CA 0.505 63.598 63.100 -0.012 0.000 1.034 143 P CB -0.296 31.397 31.700 -0.012 0.000 1.984 144 I N 2.660 123.226 120.570 -0.006 0.000 2.730 144 I HA 0.569 4.728 4.170 -0.018 0.000 0.298 144 I C 0.204 176.321 176.117 -0.001 0.000 1.089 144 I CA -1.017 60.282 61.300 -0.001 0.000 1.041 144 I CB 2.814 40.818 38.000 0.008 0.000 1.235 144 I HN 0.090 nan 8.210 nan 0.000 0.423 145 R N 4.185 124.683 120.500 -0.005 0.000 2.680 145 R HA 0.783 5.112 4.340 -0.018 0.000 0.269 145 R C -1.927 174.362 176.300 -0.017 0.000 1.026 145 R CA -0.702 55.392 56.100 -0.010 0.000 0.889 145 R CB 1.318 31.604 30.300 -0.024 0.000 1.241 145 R HN 0.599 nan 8.270 nan 0.000 0.463 146 A N 0.883 123.695 122.820 -0.015 0.000 2.302 146 A HA 0.362 4.672 4.320 -0.018 0.000 0.285 146 A C 0.205 177.721 177.584 -0.113 0.000 1.105 146 A CA -0.393 51.632 52.037 -0.021 0.000 0.816 146 A CB 0.348 19.363 19.000 0.025 0.000 1.067 146 A HN 0.785 nan 8.150 nan 0.000 0.489 147 D N -0.267 120.003 120.400 -0.217 0.000 2.301 147 D HA 0.122 4.751 4.640 -0.018 0.000 0.206 147 D C -0.744 175.021 176.300 -0.892 0.000 0.979 147 D CA 1.329 54.982 54.000 -0.579 0.000 0.874 147 D CB 0.181 40.531 40.800 -0.751 0.000 0.968 147 D HN 0.478 nan 8.370 nan 0.000 0.510 148 F N 0.603 120.561 119.950 0.013 0.000 2.539 148 F HA 0.382 4.897 4.527 -0.019 0.000 0.318 148 F C -0.307 175.503 175.800 0.016 0.000 1.135 148 F CA -1.048 56.961 58.000 0.015 0.000 0.915 148 F CB 2.141 41.149 39.000 0.014 0.000 1.176 148 F HN -0.430 nan 8.300 nan 0.000 0.440 149 V N 2.092 122.100 119.914 0.156 0.000 2.531 149 V HA 0.447 4.556 4.120 -0.018 0.000 0.301 149 V C 0.669 176.818 176.094 0.092 0.000 1.034 149 V CA -0.576 61.784 62.300 0.100 0.000 0.865 149 V CB 1.478 33.333 31.823 0.053 0.000 0.995 149 V HN 0.994 nan 8.190 nan 0.000 0.424 150 G N 3.078 111.925 108.800 0.078 0.000 2.402 150 G HA2 -0.014 3.936 3.960 -0.018 0.000 0.216 150 G HA3 -0.014 3.936 3.960 -0.018 0.000 0.216 150 G C 0.497 175.425 174.900 0.046 0.000 1.162 150 G CA 0.782 45.919 45.100 0.060 0.000 0.777 150 G HN 0.608 nan 8.290 nan 0.000 0.539 151 K N -0.315 120.110 120.400 0.041 0.000 2.592 151 K HA 0.122 4.431 4.320 -0.018 0.000 0.259 151 K C -1.928 174.688 176.600 0.027 0.000 0.937 151 K CA -0.649 55.656 56.287 0.030 0.000 0.874 151 K CB 0.750 33.265 32.500 0.025 0.000 1.339 151 K HN 0.125 nan 8.250 nan 0.000 0.425 152 N N 1.610 120.322 118.700 0.020 0.000 2.472 152 N HA 0.280 5.009 4.740 -0.018 0.000 0.277 152 N C -1.240 174.277 175.510 0.012 0.000 1.081 152 N CA -0.452 52.607 53.050 0.015 0.000 0.973 152 N CB 1.738 40.229 38.487 0.007 0.000 1.105 152 N HN 0.151 nan 8.380 nan 0.000 0.470 153 V N 3.917 123.839 119.914 0.013 0.000 2.305 153 V HA 0.335 4.444 4.120 -0.018 0.000 0.275 153 V C -2.021 174.078 176.094 0.008 0.000 1.020 153 V CA -1.659 60.648 62.300 0.012 0.000 0.811 153 V CB 0.859 32.691 31.823 0.016 0.000 1.031 153 V HN 0.657 nan 8.190 nan 0.000 0.439 154 P HA 0.208 nan 4.420 nan 0.000 0.266 154 P C -0.152 177.162 177.300 0.023 0.000 1.195 154 P CA 0.561 63.654 63.100 -0.012 0.000 0.768 154 P CB 1.006 32.699 31.700 -0.011 0.000 0.838 155 T N -1.591 112.998 114.554 0.059 0.000 2.816 155 T HA 0.525 4.865 4.350 -0.018 0.000 0.299 155 T C -0.245 174.653 174.700 0.329 0.000 1.230 155 T CA -0.811 61.378 62.100 0.149 0.000 1.007 155 T CB 1.033 69.984 68.868 0.139 0.000 1.289 155 T HN 0.442 nan 8.240 nan 0.000 0.508 156 S N 0.126 115.953 115.700 0.212 0.000 2.616 156 S HA 0.475 4.934 4.470 -0.018 0.000 0.277 156 S C 1.141 175.771 174.600 0.051 0.000 1.234 156 S CA -0.712 57.590 58.200 0.171 0.000 1.028 156 S CB 1.646 64.892 63.200 0.076 0.000 0.988 156 S HN 0.836 nan 8.310 nan 0.000 0.522 157 R N 1.637 122.064 120.500 -0.123 0.000 2.127 157 R HA -0.100 4.229 4.340 -0.018 0.000 0.238 157 R C 2.481 178.740 176.300 -0.070 0.000 1.134 157 R CA 2.195 58.159 56.100 -0.226 0.000 0.975 157 R CB -1.161 29.037 30.300 -0.170 0.000 0.865 157 R HN 0.898 nan 8.270 nan 0.000 0.447 158 S N -0.315 115.364 115.700 -0.034 0.000 2.345 158 S HA -0.083 4.376 4.470 -0.018 0.000 0.220 158 S C 0.507 175.090 174.600 -0.029 0.000 1.031 158 S CA 0.291 58.479 58.200 -0.019 0.000 0.996 158 S CB -0.451 62.748 63.200 -0.003 0.000 0.882 158 S HN 0.378 nan 8.310 nan 0.000 0.445 159 E N 1.452 121.641 120.200 -0.018 0.000 2.485 159 E HA 0.137 4.476 4.350 -0.018 0.000 0.266 159 E C -0.603 175.956 176.600 -0.069 0.000 1.090 159 E CA 0.159 56.549 56.400 -0.017 0.000 0.987 159 E CB 0.220 29.925 29.700 0.009 0.000 0.974 159 E HN 0.291 nan 8.360 nan 0.000 0.455 160 L N 3.456 124.655 121.223 -0.040 0.000 2.385 160 L HA 0.369 4.698 4.340 -0.018 0.000 0.273 160 L C -1.181 175.664 176.870 -0.042 0.000 0.990 160 L CA -0.713 54.073 54.840 -0.089 0.000 0.821 160 L CB 1.499 43.504 42.059 -0.089 0.000 1.279 160 L HN 0.485 nan 8.230 nan 0.000 0.412 161 I N 5.256 125.774 120.570 -0.086 0.000 2.342 161 I HA 0.288 4.447 4.170 -0.018 0.000 0.291 161 I C -0.063 176.027 176.117 -0.044 0.000 1.010 161 I CA -0.403 60.877 61.300 -0.032 0.000 1.308 161 I CB 1.810 39.783 38.000 -0.046 0.000 1.400 161 I HN 0.230 nan 8.210 nan 0.000 0.488 162 V N 7.703 127.617 119.914 -0.001 0.000 2.378 162 V HA 0.316 4.425 4.120 -0.018 0.000 0.288 162 V C 0.051 176.147 176.094 0.002 0.000 1.016 162 V CA -0.705 61.569 62.300 -0.043 0.000 0.840 162 V CB 2.044 33.793 31.823 -0.123 0.000 0.994 162 V HN 0.388 nan 8.190 nan 0.000 0.431 163 V N 5.340 125.248 119.914 -0.009 0.000 2.350 163 V HA 0.385 4.494 4.120 -0.018 0.000 0.276 163 V C 0.143 176.238 176.094 0.001 0.000 1.028 163 V CA -0.489 61.814 62.300 0.005 0.000 0.860 163 V CB 1.331 33.159 31.823 0.009 0.000 0.990 163 V HN 0.887 nan 8.190 nan 0.000 0.453 164 E N 5.530 125.733 120.200 0.004 0.000 2.166 164 E HA 0.630 4.969 4.350 -0.018 0.000 0.275 164 E C -1.197 175.396 176.600 -0.012 0.000 0.941 164 E CA -0.605 55.792 56.400 -0.004 0.000 0.784 164 E CB 2.419 32.119 29.700 -0.001 0.000 1.115 164 E HN 0.491 nan 8.360 nan 0.000 0.399 165 L N 2.287 123.494 121.223 -0.026 0.000 2.356 165 L HA 0.153 4.482 4.340 -0.018 0.000 0.277 165 L C 1.448 178.256 176.870 -0.103 0.000 0.996 165 L CA -0.396 54.413 54.840 -0.053 0.000 0.822 165 L CB 1.857 43.893 42.059 -0.039 0.000 1.256 165 L HN 0.677 nan 8.230 nan 0.000 0.413 166 S N 0.928 116.566 115.700 -0.103 0.000 2.381 166 S HA -0.290 4.169 4.470 -0.018 0.000 0.230 166 S C 1.313 175.800 174.600 -0.188 0.000 1.052 166 S CA 1.887 60.017 58.200 -0.117 0.000 1.068 166 S CB -0.345 62.798 63.200 -0.095 0.000 0.918 166 S HN 0.761 nan 8.310 nan 0.000 0.448 167 E N 0.407 120.411 120.200 -0.327 0.000 2.273 167 E HA -0.018 4.321 4.350 -0.018 0.000 0.198 167 E C 1.684 178.030 176.600 -0.423 0.000 1.002 167 E CA 1.187 57.266 56.400 -0.536 0.000 0.828 167 E CB -0.127 28.812 29.700 -1.268 0.000 0.747 167 E HN 0.533 nan 8.360 nan 0.000 0.491 168 V N -0.299 119.455 119.914 -0.266 0.000 3.305 168 V HA -0.004 4.105 4.120 -0.018 0.000 0.247 168 V C 0.426 176.486 176.094 -0.057 0.000 1.426 168 V CA 0.545 62.783 62.300 -0.104 0.000 1.162 168 V CB 0.573 32.394 31.823 -0.004 0.000 0.961 168 V HN 0.115 nan 8.190 nan 0.000 0.449 169 D N 0.203 120.566 120.400 -0.063 0.000 2.398 169 D HA 0.273 4.902 4.640 -0.018 0.000 0.210 169 D C 1.742 178.019 176.300 -0.039 0.000 1.094 169 D CA 1.100 55.077 54.000 -0.039 0.000 0.839 169 D CB 1.328 42.111 40.800 -0.028 0.000 0.963 169 D HN 0.476 nan 8.370 nan 0.000 0.506 170 G N 1.993 110.759 108.800 -0.055 0.000 2.320 170 G HA2 -0.290 3.659 3.960 -0.018 0.000 0.242 170 G HA3 -0.290 3.659 3.960 -0.018 0.000 0.242 170 G C 0.425 175.300 174.900 -0.043 0.000 1.033 170 G CA 0.637 45.709 45.100 -0.046 0.000 0.620 170 G HN 0.503 nan 8.290 nan 0.000 0.517 171 I N -3.150 117.397 120.570 -0.039 0.000 3.093 171 I HA 0.729 4.888 4.170 -0.018 0.000 0.308 171 I C -1.930 174.169 176.117 -0.029 0.000 1.303 171 I CA -1.361 59.920 61.300 -0.032 0.000 0.975 171 I CB 2.088 40.077 38.000 -0.019 0.000 1.286 171 I HN -0.161 nan 8.210 nan 0.000 0.459 172 D N 3.643 124.029 120.400 -0.024 0.000 2.317 172 D HA 0.440 5.069 4.640 -0.018 0.000 0.234 172 D C -0.964 175.333 176.300 -0.005 0.000 1.112 172 D CA 0.356 54.346 54.000 -0.016 0.000 0.840 172 D CB 1.498 42.288 40.800 -0.017 0.000 1.078 172 D HN 0.637 nan 8.370 nan 0.000 0.486 173 Q N 1.277 121.078 119.800 0.001 0.000 2.468 173 Q HA 0.352 4.681 4.340 -0.018 0.000 0.263 173 Q C -2.218 173.793 176.000 0.019 0.000 0.979 173 Q CA -0.628 55.181 55.803 0.010 0.000 0.932 173 Q CB 1.588 30.333 28.738 0.011 0.000 1.462 173 Q HN 0.191 nan 8.270 nan 0.000 0.403 174 V N 2.677 122.603 119.914 0.021 0.000 2.513 174 V HA 0.803 4.912 4.120 -0.018 0.000 0.299 174 V C -0.443 175.674 176.094 0.039 0.000 1.035 174 V CA -0.194 62.123 62.300 0.029 0.000 0.889 174 V CB 1.580 33.416 31.823 0.022 0.000 0.988 174 V HN 0.850 nan 8.190 nan 0.000 0.440 175 S N 4.309 120.051 115.700 0.069 0.000 2.607 175 S HA 0.780 5.239 4.470 -0.018 0.000 0.273 175 S C -1.110 173.565 174.600 0.124 0.000 1.148 175 S CA -0.867 57.379 58.200 0.077 0.000 0.833 175 S CB 1.870 65.126 63.200 0.092 0.000 1.130 175 S HN 0.450 nan 8.310 nan 0.000 0.470 176 I N 2.021 122.624 120.570 0.054 0.000 2.377 176 I HA 0.466 4.625 4.170 -0.018 0.000 0.293 176 I C -0.798 175.331 176.117 0.021 0.000 0.987 176 I CA -0.536 60.806 61.300 0.070 0.000 1.185 176 I CB 1.250 39.258 38.000 0.014 0.000 1.341 176 I HN 0.655 nan 8.210 nan 0.000 0.455 177 H N 3.211 122.264 119.070 -0.028 0.000 2.569 177 H HA 0.603 5.148 4.556 -0.018 0.000 0.357 177 H C -0.826 174.487 175.328 -0.025 0.000 1.153 177 H CA -0.632 55.402 56.048 -0.025 0.000 1.193 177 H CB 1.901 31.647 29.762 -0.028 0.000 1.602 177 H HN 0.479 nan 8.280 nan 0.000 0.523 178 E N 1.122 121.368 120.200 0.077 0.000 2.336 178 E HA 0.365 4.704 4.350 -0.018 0.000 0.267 178 E C -0.820 175.803 176.600 0.038 0.000 0.906 178 E CA -0.974 55.450 56.400 0.039 0.000 0.781 178 E CB 1.139 30.846 29.700 0.012 0.000 1.261 178 E HN 0.276 nan 8.360 nan 0.000 0.436 179 K N 0.000 120.414 120.400 0.024 0.000 2.780 179 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 179 K CA 0.000 56.298 56.287 0.019 0.000 0.838 179 K CB 0.000 32.507 32.500 0.012 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543