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 1vqo_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.217 176.300 -0.139 0.000 1.140 1 M CA 0.000 55.175 55.300 -0.209 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.144 0.000 1.302 2 H N 1.619 120.670 119.070 -0.032 0.000 2.569 2 H HA 0.826 5.382 4.556 -0.000 0.000 0.357 2 H C -0.231 175.099 175.328 0.003 0.000 1.153 2 H CA -0.718 55.350 56.048 0.032 0.000 1.193 2 H CB 2.073 31.907 29.762 0.120 0.000 1.602 2 H HN 0.752 nan 8.280 nan 0.000 0.523 3 A N 3.548 126.471 122.820 0.171 0.000 2.274 3 A HA 0.454 4.774 4.320 -0.000 0.000 0.309 3 A C -0.819 176.818 177.584 0.088 0.000 1.226 3 A CA -0.526 51.555 52.037 0.074 0.000 0.853 3 A CB 0.253 19.273 19.000 0.034 0.000 1.146 3 A HN 0.581 nan 8.150 nan 0.000 0.518 4 L N 3.483 124.740 121.223 0.058 0.000 2.325 4 L HA 0.549 4.889 4.340 -0.000 0.000 0.281 4 L C -1.083 175.815 176.870 0.046 0.000 1.004 4 L CA -0.709 54.170 54.840 0.065 0.000 0.823 4 L CB 1.940 44.016 42.059 0.029 0.000 1.236 4 L HN 0.466 nan 8.230 nan 0.000 0.415 5 V N 3.505 123.446 119.914 0.045 0.000 2.487 5 V HA 0.268 4.388 4.120 -0.000 0.000 0.298 5 V C -0.143 175.985 176.094 0.056 0.000 1.028 5 V CA -0.681 61.646 62.300 0.045 0.000 0.860 5 V CB 1.717 33.550 31.823 0.017 0.000 0.991 5 V HN 0.728 nan 8.190 nan 0.000 0.427 6 Q N 3.276 123.119 119.800 0.072 0.000 2.296 6 Q HA 0.389 4.729 4.340 -0.000 0.000 0.262 6 Q C -0.007 176.034 176.000 0.068 0.000 0.981 6 Q CA 0.002 55.848 55.803 0.072 0.000 0.905 6 Q CB 0.885 29.655 28.738 0.053 0.000 1.186 6 Q HN 0.799 nan 8.270 nan 0.000 0.399 7 L N 3.099 124.362 121.223 0.066 0.000 2.781 7 L HA 0.334 4.674 4.340 -0.000 0.000 0.245 7 L C 0.251 177.166 176.870 0.075 0.000 1.118 7 L CA 0.049 54.914 54.840 0.042 0.000 0.918 7 L CB 0.460 42.479 42.059 -0.066 0.000 1.246 7 L HN 0.516 nan 8.230 nan 0.000 0.526 8 R N 0.309 120.881 120.500 0.120 0.000 2.480 8 R HA 0.467 4.807 4.340 -0.000 0.000 0.306 8 R C 0.169 176.550 176.300 0.136 0.000 0.958 8 R CA -0.494 55.704 56.100 0.163 0.000 0.861 8 R CB 1.894 32.361 30.300 0.278 0.000 1.171 8 R HN -0.017 nan 8.270 nan 0.000 0.445 9 G N 0.856 109.707 108.800 0.084 0.000 2.732 9 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.244 9 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.244 9 G C 0.777 175.664 174.900 -0.020 0.000 1.226 9 G CA -0.267 44.849 45.100 0.026 0.000 0.860 9 G HN 0.864 nan 8.290 nan 0.000 0.583 10 E N -1.183 118.979 120.200 -0.064 0.000 2.208 10 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 10 E C 0.648 177.191 176.600 -0.096 0.000 0.988 10 E CA 0.112 56.444 56.400 -0.113 0.000 0.828 10 E CB -0.127 29.510 29.700 -0.104 0.000 0.763 10 E HN 0.128 nan 8.360 nan 0.000 0.478 11 V N 3.381 123.264 119.914 -0.051 0.000 2.493 11 V HA -0.079 4.041 4.120 -0.000 0.000 0.292 11 V C 0.158 176.227 176.094 -0.042 0.000 1.016 11 V CA 0.482 62.758 62.300 -0.040 0.000 1.097 11 V CB -0.246 31.566 31.823 -0.019 0.000 0.947 11 V HN 0.473 nan 8.190 nan 0.000 0.479 12 N N 0.913 119.578 118.700 -0.059 0.000 2.965 12 N HA -0.181 4.559 4.740 -0.000 0.000 0.232 12 N C 0.025 175.455 175.510 -0.133 0.000 0.913 12 N CA 1.495 54.503 53.050 -0.071 0.000 0.981 12 N CB -0.938 37.528 38.487 -0.035 0.000 1.077 12 N HN 0.911 nan 8.380 nan 0.000 0.589 13 M N 0.207 119.692 119.600 -0.192 0.000 2.249 13 M HA 0.343 4.823 4.480 -0.000 0.000 0.351 13 M C 0.287 176.422 176.300 -0.274 0.000 1.180 13 M CA -0.310 54.769 55.300 -0.368 0.000 1.127 13 M CB 0.810 32.970 32.600 -0.733 0.000 1.546 13 M HN -0.046 nan 8.290 nan 0.000 0.461 14 H N 2.870 121.843 119.070 -0.162 0.000 3.115 14 H HA -0.024 4.532 4.556 -0.000 0.000 0.324 14 H C 0.863 176.114 175.328 -0.129 0.000 1.007 14 H CA 0.793 56.781 56.048 -0.100 0.000 1.385 14 H CB 0.531 30.262 29.762 -0.052 0.000 1.351 14 H HN 0.857 nan 8.280 nan 0.000 0.592 15 T N 1.953 116.540 114.554 0.055 0.000 2.720 15 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 15 T C 1.481 176.165 174.700 -0.026 0.000 1.037 15 T CA 1.639 63.733 62.100 -0.011 0.000 1.144 15 T CB -0.115 68.751 68.868 -0.004 0.000 0.864 15 T HN 0.713 nan 8.240 nan 0.000 0.444 16 D N 1.076 121.468 120.400 -0.013 0.000 2.264 16 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 16 D C 1.805 178.084 176.300 -0.036 0.000 0.966 16 D CA 0.675 54.656 54.000 -0.031 0.000 0.864 16 D CB -0.591 40.184 40.800 -0.042 0.000 0.933 16 D HN 0.424 nan 8.370 nan 0.000 0.499 17 I N -0.317 120.232 120.570 -0.035 0.000 2.585 17 I HA -0.106 4.064 4.170 -0.000 0.000 0.254 17 I C 2.664 178.701 176.117 -0.134 0.000 1.129 17 I CA 0.383 61.640 61.300 -0.071 0.000 1.455 17 I CB -0.223 37.717 38.000 -0.099 0.000 1.111 17 I HN 0.016 nan 8.210 nan 0.000 0.433 18 Q N 0.944 120.654 119.800 -0.151 0.000 2.123 18 Q HA -0.210 4.130 4.340 -0.000 0.000 0.199 18 Q C 1.532 177.462 176.000 -0.117 0.000 0.966 18 Q CA 1.491 57.198 55.803 -0.159 0.000 0.845 18 Q CB 0.204 28.854 28.738 -0.146 0.000 0.907 18 Q HN 0.398 nan 8.270 nan 0.000 0.439 19 D N -0.483 119.867 120.400 -0.084 0.000 2.144 19 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 19 D C 1.738 177.997 176.300 -0.069 0.000 0.978 19 D CA 1.459 55.420 54.000 -0.065 0.000 0.833 19 D CB -0.237 40.536 40.800 -0.044 0.000 0.961 19 D HN 0.230 nan 8.370 nan 0.000 0.470 20 T N 1.156 115.670 114.554 -0.066 0.000 2.746 20 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 20 T C 2.221 176.882 174.700 -0.066 0.000 1.039 20 T CA 0.553 62.621 62.100 -0.054 0.000 1.142 20 T CB -0.249 68.594 68.868 -0.041 0.000 0.866 20 T HN 0.128 nan 8.240 nan 0.000 0.444 21 L N 0.608 121.775 121.223 -0.093 0.000 2.046 21 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 21 L C 2.739 179.495 176.870 -0.190 0.000 1.077 21 L CA 1.481 56.251 54.840 -0.116 0.000 0.747 21 L CB -0.546 41.435 42.059 -0.131 0.000 0.896 21 L HN 0.336 nan 8.230 nan 0.000 0.432 22 E N -0.269 119.793 120.200 -0.230 0.000 2.110 22 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 22 E C 2.269 178.771 176.600 -0.164 0.000 0.988 22 E CA 1.195 57.385 56.400 -0.349 0.000 0.804 22 E CB -0.100 29.494 29.700 -0.176 0.000 0.745 22 E HN 0.497 nan 8.360 nan 0.000 0.458 23 M N 0.161 119.716 119.600 -0.075 0.000 2.296 23 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 23 M C 1.588 177.895 176.300 0.011 0.000 1.064 23 M CA 1.007 56.296 55.300 -0.018 0.000 1.109 23 M CB 0.058 32.646 32.600 -0.020 0.000 1.396 23 M HN 0.094 nan 8.290 nan 0.000 0.430 24 L N 0.402 121.619 121.223 -0.010 0.000 2.629 24 L HA 0.088 4.428 4.340 -0.000 0.000 0.230 24 L C 0.216 177.084 176.870 -0.003 0.000 1.151 24 L CA -0.174 54.686 54.840 0.033 0.000 0.924 24 L CB -0.434 41.640 42.059 0.026 0.000 1.137 24 L HN 0.419 nan 8.230 nan 0.000 0.457 25 N N 0.782 119.457 118.700 -0.041 0.000 2.800 25 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 25 N C 0.066 175.543 175.510 -0.054 0.000 1.078 25 N CA 1.171 54.222 53.050 0.001 0.000 0.804 25 N CB -1.297 37.243 38.487 0.088 0.000 1.135 25 N HN 0.528 nan 8.380 nan 0.000 0.565 26 I N -1.510 118.936 120.570 -0.208 0.000 2.330 26 I HA 0.363 4.532 4.170 -0.000 0.000 0.289 26 I C 0.393 176.312 176.117 -0.331 0.000 1.001 26 I CA -0.481 60.767 61.300 -0.087 0.000 1.193 26 I CB 0.926 38.922 38.000 -0.006 0.000 1.345 26 I HN -0.054 nan 8.210 nan 0.000 0.461 27 H N 4.783 123.861 119.070 0.012 0.000 2.893 27 H HA 0.448 5.004 4.556 -0.000 0.000 0.270 27 H C -0.623 174.344 175.328 -0.602 0.000 1.095 27 H CA -0.220 55.684 56.048 -0.240 0.000 1.186 27 H CB 0.254 29.874 29.762 -0.238 0.000 1.562 27 H HN 0.588 nan 8.280 nan 0.000 0.536 28 H N -0.881 118.061 119.070 -0.213 0.000 3.008 28 H HA 0.241 4.797 4.556 -0.000 0.000 0.354 28 H C -0.557 174.589 175.328 -0.303 0.000 1.252 28 H CA -0.920 54.880 56.048 -0.413 0.000 1.117 28 H CB 1.792 31.008 29.762 -0.910 0.000 1.857 28 H HN -0.132 nan 8.280 nan 0.000 0.547 29 V N 2.414 122.301 119.914 -0.046 0.000 2.715 29 V HA -0.067 4.053 4.120 -0.000 0.000 0.299 29 V C 0.647 176.766 176.094 0.041 0.000 1.054 29 V CA 0.293 62.599 62.300 0.010 0.000 1.077 29 V CB 0.346 32.186 31.823 0.029 0.000 0.972 29 V HN 0.893 nan 8.190 nan 0.000 0.484 30 N N 0.852 119.610 118.700 0.097 0.000 2.965 30 N HA -0.180 4.560 4.740 -0.000 0.000 0.232 30 N C 0.170 175.826 175.510 0.242 0.000 0.913 30 N CA 1.132 54.267 53.050 0.142 0.000 0.981 30 N CB -1.447 37.113 38.487 0.122 0.000 1.077 30 N HN 0.903 nan 8.380 nan 0.000 0.589 31 H N -0.417 118.695 119.070 0.069 0.000 2.582 31 H HA 0.429 4.985 4.556 -0.000 0.000 0.345 31 H C 0.099 175.451 175.328 0.041 0.000 1.104 31 H CA -0.031 56.057 56.048 0.065 0.000 1.390 31 H CB 1.441 31.268 29.762 0.109 0.000 1.461 31 H HN 0.267 nan 8.280 nan 0.000 0.551 32 C N 3.198 122.555 119.300 0.095 0.000 2.634 32 C HA 0.560 5.020 4.460 -0.000 0.000 0.313 32 C C 0.028 175.026 174.990 0.014 0.000 1.198 32 C CA -0.108 58.937 59.018 0.045 0.000 1.605 32 C CB 1.479 29.232 27.740 0.022 0.000 2.196 32 C HN 0.853 nan 8.230 nan 0.000 0.486 33 T N 4.151 118.711 114.554 0.010 0.000 2.896 33 T HA 0.644 4.994 4.350 -0.000 0.000 0.297 33 T C -1.545 173.137 174.700 -0.029 0.000 1.108 33 T CA -0.444 61.649 62.100 -0.012 0.000 1.004 33 T CB 1.039 69.903 68.868 -0.006 0.000 1.159 33 T HN 0.680 nan 8.240 nan 0.000 0.499 34 L N 3.397 124.586 121.223 -0.055 0.000 2.287 34 L HA 0.778 5.118 4.340 -0.000 0.000 0.287 34 L C -0.219 176.556 176.870 -0.159 0.000 1.022 34 L CA -1.138 53.656 54.840 -0.077 0.000 0.814 34 L CB 1.606 43.621 42.059 -0.073 0.000 1.217 34 L HN 0.423 nan 8.230 nan 0.000 0.420 35 V N 3.819 123.613 119.914 -0.200 0.000 2.540 35 V HA 0.657 4.777 4.120 -0.000 0.000 0.302 35 V C -2.537 173.306 176.094 -0.420 0.000 1.035 35 V CA -2.190 59.843 62.300 -0.445 0.000 0.873 35 V CB 2.309 33.853 31.823 -0.465 0.000 0.992 35 V HN 0.480 nan 8.190 nan 0.000 0.428 36 P HA 0.245 nan 4.420 nan 0.000 0.271 36 P C -0.783 176.404 177.300 -0.189 0.000 1.216 36 P CA 0.066 62.998 63.100 -0.280 0.000 0.776 36 P CB 0.324 31.927 31.700 -0.163 0.000 0.881 37 E N 1.536 121.650 120.200 -0.143 0.000 1.814 37 E HA 0.167 4.517 4.350 -0.000 0.000 0.264 37 E C -0.278 176.325 176.600 0.004 0.000 1.179 37 E CA 0.060 56.401 56.400 -0.098 0.000 0.972 37 E CB -0.066 29.515 29.700 -0.197 0.000 1.077 37 E HN 0.383 nan 8.360 nan 0.000 0.417 38 T N 1.045 115.659 114.554 0.099 0.000 2.930 38 T HA 0.105 4.455 4.350 -0.000 0.000 0.290 38 T C 0.694 175.442 174.700 0.080 0.000 1.052 38 T CA -0.835 61.327 62.100 0.103 0.000 1.017 38 T CB 1.514 70.484 68.868 0.171 0.000 1.137 38 T HN 0.239 nan 8.240 nan 0.000 0.511 39 D N 1.014 121.438 120.400 0.039 0.000 2.144 39 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 39 D C 2.135 178.438 176.300 0.004 0.000 0.984 39 D CA 1.145 55.158 54.000 0.021 0.000 0.834 39 D CB -0.182 40.622 40.800 0.007 0.000 0.955 39 D HN 0.567 nan 8.370 nan 0.000 0.465 40 A N 0.245 123.048 122.820 -0.029 0.000 1.877 40 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 40 A C 2.075 179.588 177.584 -0.119 0.000 1.186 40 A CA 1.059 53.031 52.037 -0.108 0.000 0.620 40 A CB -1.103 17.778 19.000 -0.199 0.000 0.822 40 A HN 0.265 nan 8.150 nan 0.000 0.443 41 Y N -0.843 119.440 120.300 -0.029 0.000 2.373 41 Y HA -0.094 4.456 4.550 -0.000 0.000 0.293 41 Y C 2.625 178.496 175.900 -0.048 0.000 1.129 41 Y CA 1.327 59.404 58.100 -0.038 0.000 1.226 41 Y CB -0.040 38.399 38.460 -0.036 0.000 1.000 41 Y HN 0.262 nan 8.280 nan 0.000 0.549 42 R N 0.105 120.674 120.500 0.115 0.000 2.092 42 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 42 R C 2.403 178.711 176.300 0.013 0.000 1.119 42 R CA 1.305 57.438 56.100 0.056 0.000 0.970 42 R CB -0.624 29.710 30.300 0.057 0.000 0.864 42 R HN 0.414 nan 8.270 nan 0.000 0.440 43 G N 0.515 109.319 108.800 0.006 0.000 2.408 43 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 43 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 43 G C 1.430 176.320 174.900 -0.017 0.000 1.150 43 G CA 0.575 45.669 45.100 -0.009 0.000 0.776 43 G HN 0.218 nan 8.290 nan 0.000 0.542 44 M N 0.639 120.231 119.600 -0.014 0.000 2.086 44 M HA -0.072 4.408 4.480 -0.000 0.000 0.261 44 M C 2.844 179.119 176.300 -0.041 0.000 1.067 44 M CA 1.682 56.975 55.300 -0.013 0.000 1.116 44 M CB -0.444 32.169 32.600 0.021 0.000 1.348 44 M HN 0.234 nan 8.290 nan 0.000 0.407 45 V N -1.841 118.018 119.914 -0.093 0.000 2.515 45 V HA -0.061 4.059 4.120 -0.000 0.000 0.250 45 V C 2.326 178.284 176.094 -0.226 0.000 1.058 45 V CA 1.615 63.761 62.300 -0.257 0.000 1.064 45 V CB -1.592 29.907 31.823 -0.540 0.000 0.675 45 V HN 0.366 nan 8.190 nan 0.000 0.461 46 A N 0.410 123.156 122.820 -0.124 0.000 1.972 46 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 46 A C 2.407 179.998 177.584 0.012 0.000 1.169 46 A CA 2.085 54.102 52.037 -0.034 0.000 0.635 46 A CB -0.578 18.423 19.000 0.001 0.000 0.810 46 A HN 0.635 nan 8.150 nan 0.000 0.446 47 K N -0.432 119.973 120.400 0.008 0.000 2.103 47 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 47 K C 0.966 177.622 176.600 0.093 0.000 1.052 47 K CA 1.316 57.629 56.287 0.043 0.000 0.945 47 K CB -0.012 32.499 32.500 0.019 0.000 0.722 47 K HN 0.247 nan 8.250 nan 0.000 0.443 48 V N 2.268 122.224 119.914 0.070 0.000 3.633 48 V HA -0.067 4.053 4.120 -0.000 0.000 0.283 48 V C 1.641 177.845 176.094 0.182 0.000 1.305 48 V CA 0.295 62.683 62.300 0.146 0.000 1.153 48 V CB -0.391 31.469 31.823 0.063 0.000 0.950 48 V HN 0.438 nan 8.190 nan 0.000 0.432 49 N N 1.803 120.576 118.700 0.121 0.000 2.184 49 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 49 N C 1.041 176.616 175.510 0.107 0.000 1.011 49 N CA 1.894 55.034 53.050 0.150 0.000 0.867 49 N CB 0.107 38.678 38.487 0.139 0.000 0.993 49 N HN 0.540 nan 8.380 nan 0.000 0.433 50 D N -1.198 119.206 120.400 0.006 0.000 2.339 50 D HA 0.008 4.648 4.640 -0.000 0.000 0.217 50 D C 0.101 176.040 176.300 -0.600 0.000 1.050 50 D CA 0.216 54.034 54.000 -0.303 0.000 0.856 50 D CB -0.011 40.511 40.800 -0.464 0.000 0.922 50 D HN 0.356 nan 8.370 nan 0.000 0.518 51 F N 0.202 120.166 119.950 0.023 0.000 2.772 51 F HA 0.236 4.763 4.527 -0.000 0.000 0.316 51 F C 0.308 176.115 175.800 0.013 0.000 1.114 51 F CA -0.361 57.642 58.000 0.005 0.000 1.191 51 F CB 1.041 40.037 39.000 -0.007 0.000 1.065 51 F HN -0.290 nan 8.300 nan 0.000 0.534 52 V N -0.151 119.858 119.914 0.159 0.000 3.182 52 V HA 0.890 5.010 4.120 -0.000 0.000 0.308 52 V C -1.345 174.829 176.094 0.134 0.000 1.240 52 V CA -1.001 61.383 62.300 0.139 0.000 1.063 52 V CB 2.252 34.169 31.823 0.157 0.000 1.076 52 V HN -0.043 nan 8.190 nan 0.000 0.446 53 A N 2.672 125.541 122.820 0.081 0.000 2.356 53 A HA 0.964 5.284 4.320 -0.000 0.000 0.310 53 A C -1.185 176.394 177.584 -0.009 0.000 1.075 53 A CA -0.374 51.625 52.037 -0.064 0.000 0.746 53 A CB 1.091 19.923 19.000 -0.279 0.000 1.221 53 A HN 1.521 nan 8.150 nan 0.000 0.443 54 F N 0.308 120.139 119.950 -0.198 0.000 2.662 54 F HA 0.942 5.469 4.527 -0.000 0.000 0.312 54 F C 0.013 175.677 175.800 -0.226 0.000 1.113 54 F CA -0.235 57.650 58.000 -0.193 0.000 0.951 54 F CB 1.229 40.139 39.000 -0.150 0.000 1.344 54 F HN 1.363 nan 8.300 nan 0.000 0.462 55 G N 0.536 109.248 108.800 -0.145 0.000 2.313 55 G HA2 0.337 4.297 3.960 -0.000 0.000 0.296 55 G HA3 0.337 4.297 3.960 -0.000 0.000 0.296 55 G C -2.388 172.594 174.900 0.136 0.000 1.356 55 G CA -0.921 44.050 45.100 -0.215 0.000 0.833 55 G HN 1.035 nan 8.290 nan 0.000 0.552 56 E N 1.264 121.616 120.200 0.253 0.000 2.167 56 E HA 0.504 4.854 4.350 -0.000 0.000 0.284 56 E C -2.081 174.573 176.600 0.090 0.000 1.016 56 E CA -1.879 54.656 56.400 0.225 0.000 0.817 56 E CB 1.675 31.489 29.700 0.191 0.000 1.080 56 E HN 0.263 nan 8.360 nan 0.000 0.397 57 P HA 0.048 nan 4.420 nan 0.000 0.278 57 P C -0.596 176.720 177.300 0.027 0.000 1.266 57 P CA -0.509 62.609 63.100 0.030 0.000 0.807 57 P CB 1.222 32.932 31.700 0.017 0.000 1.094 58 S N -0.133 115.581 115.700 0.024 0.000 2.617 58 S HA 0.063 4.533 4.470 -0.000 0.000 0.269 58 S C 1.440 176.057 174.600 0.029 0.000 1.292 58 S CA -0.146 58.070 58.200 0.028 0.000 1.010 58 S CB 0.857 64.073 63.200 0.026 0.000 0.944 58 S HN 0.485 nan 8.310 nan 0.000 0.536 59 Q N 1.097 120.922 119.800 0.043 0.000 2.077 59 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 59 Q C 1.771 177.795 176.000 0.040 0.000 0.989 59 Q CA 2.541 58.377 55.803 0.055 0.000 0.853 59 Q CB -0.512 28.280 28.738 0.091 0.000 0.907 59 Q HN 0.899 nan 8.270 nan 0.000 0.418 60 E N -0.712 119.508 120.200 0.033 0.000 2.038 60 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 60 E C 2.127 178.737 176.600 0.017 0.000 1.000 60 E CA 1.702 58.117 56.400 0.024 0.000 0.803 60 E CB -0.331 29.381 29.700 0.020 0.000 0.750 60 E HN 0.406 nan 8.360 nan 0.000 0.448 61 T N 2.089 116.652 114.554 0.015 0.000 2.684 61 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 61 T C 1.876 176.579 174.700 0.005 0.000 1.036 61 T CA 1.166 63.271 62.100 0.009 0.000 1.148 61 T CB -0.368 68.505 68.868 0.009 0.000 0.863 61 T HN 0.022 nan 8.240 nan 0.000 0.436 62 L N 1.431 122.657 121.223 0.005 0.000 2.013 62 L HA -0.112 4.227 4.340 -0.000 0.000 0.212 62 L C 2.296 179.164 176.870 -0.004 0.000 1.073 62 L CA 1.847 56.685 54.840 -0.003 0.000 0.753 62 L CB -0.814 41.241 42.059 -0.006 0.000 0.890 62 L HN 0.297 nan 8.230 nan 0.000 0.432 63 E N -1.370 118.834 120.200 0.006 0.000 2.118 63 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 63 E C 1.935 178.536 176.600 0.002 0.000 0.992 63 E CA 1.785 58.190 56.400 0.008 0.000 0.804 63 E CB -0.156 29.555 29.700 0.019 0.000 0.741 63 E HN 0.572 nan 8.360 nan 0.000 0.458 64 T N 0.422 114.977 114.554 0.001 0.000 2.708 64 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 64 T C 2.032 176.726 174.700 -0.011 0.000 1.037 64 T CA 1.025 63.122 62.100 -0.004 0.000 1.146 64 T CB -0.134 68.732 68.868 -0.003 0.000 0.865 64 T HN -0.012 nan 8.240 nan 0.000 0.435 65 V N 1.291 121.197 119.914 -0.013 0.000 2.515 65 V HA -0.050 4.070 4.120 -0.000 0.000 0.250 65 V C 2.415 178.490 176.094 -0.031 0.000 1.058 65 V CA 1.242 63.531 62.300 -0.019 0.000 1.064 65 V CB -0.588 31.225 31.823 -0.016 0.000 0.675 65 V HN 0.420 nan 8.190 nan 0.000 0.461 66 L N -0.030 121.176 121.223 -0.030 0.000 2.056 66 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 66 L C 2.734 179.576 176.870 -0.046 0.000 1.078 66 L CA 1.520 56.335 54.840 -0.041 0.000 0.749 66 L CB -0.741 41.301 42.059 -0.029 0.000 0.901 66 L HN 0.348 nan 8.230 nan 0.000 0.433 67 A N -1.157 121.648 122.820 -0.026 0.000 1.933 67 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 67 A C 2.409 179.971 177.584 -0.036 0.000 1.175 67 A CA 2.466 54.490 52.037 -0.022 0.000 0.628 67 A CB -0.747 18.250 19.000 -0.005 0.000 0.814 67 A HN 0.378 nan 8.150 nan 0.000 0.444 68 T N -2.488 112.044 114.554 -0.036 0.000 3.035 68 T HA 0.054 4.404 4.350 -0.000 0.000 0.259 68 T C 1.609 176.279 174.700 -0.050 0.000 1.078 68 T CA 0.862 62.939 62.100 -0.039 0.000 1.132 68 T CB -0.099 68.750 68.868 -0.032 0.000 0.900 68 T HN 0.364 nan 8.240 nan 0.000 0.480 69 R N 0.228 120.693 120.500 -0.060 0.000 2.521 69 R HA 0.482 4.822 4.340 -0.000 0.000 0.289 69 R C 0.556 176.792 176.300 -0.106 0.000 0.936 69 R CA 0.001 56.058 56.100 -0.072 0.000 1.089 69 R CB -0.019 30.249 30.300 -0.054 0.000 1.348 69 R HN 0.312 nan 8.270 nan 0.000 0.536 70 A N 1.843 124.591 122.820 -0.119 0.000 2.445 70 A HA 0.274 4.594 4.320 -0.000 0.000 0.242 70 A C -0.114 177.334 177.584 -0.226 0.000 1.075 70 A CA 0.357 52.300 52.037 -0.158 0.000 0.777 70 A CB 0.423 19.330 19.000 -0.156 0.000 1.013 70 A HN 0.155 nan 8.150 nan 0.000 0.493 71 E N 1.486 121.539 120.200 -0.245 0.000 2.393 71 E HA 0.430 4.780 4.350 -0.000 0.000 0.273 71 E C -2.825 173.576 176.600 -0.331 0.000 0.918 71 E CA -2.021 54.207 56.400 -0.286 0.000 0.773 71 E CB 1.861 31.449 29.700 -0.186 0.000 1.275 71 E HN 0.403 nan 8.360 nan 0.000 0.451 72 P HA 0.010 nan 4.420 nan 0.000 0.272 72 P C 0.508 177.748 177.300 -0.100 0.000 1.240 72 P CA -0.436 62.506 63.100 -0.262 0.000 0.791 72 P CB 0.600 32.192 31.700 -0.181 0.000 0.978 73 L N 0.313 121.528 121.223 -0.014 0.000 2.079 73 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 73 L C 0.625 177.493 176.870 -0.003 0.000 1.081 73 L CA 2.071 56.915 54.840 0.006 0.000 0.752 73 L CB -0.736 41.349 42.059 0.042 0.000 0.896 73 L HN 0.449 nan 8.230 nan 0.000 0.433 74 E N -2.422 117.779 120.200 0.001 0.000 2.390 74 E HA 0.522 4.872 4.350 -0.000 0.000 0.277 74 E C -0.390 176.208 176.600 -0.002 0.000 0.939 74 E CA -0.206 56.194 56.400 -0.000 0.000 0.769 74 E CB 1.820 31.528 29.700 0.015 0.000 1.251 74 E HN 0.076 nan 8.360 nan 0.000 0.450 75 G N 1.674 110.469 108.800 -0.008 0.000 2.663 75 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 75 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 75 G C -0.304 174.577 174.900 -0.030 0.000 1.288 75 G CA -0.234 44.864 45.100 -0.004 0.000 0.836 75 G HN 0.655 nan 8.290 nan 0.000 0.584 76 D N 0.357 120.745 120.400 -0.021 0.000 2.369 76 D HA 0.370 5.010 4.640 -0.000 0.000 0.211 76 D C 1.646 177.918 176.300 -0.047 0.000 1.077 76 D CA 0.814 54.791 54.000 -0.039 0.000 0.842 76 D CB 0.039 40.826 40.800 -0.021 0.000 0.947 76 D HN 1.044 nan 8.370 nan 0.000 0.509 77 A N 1.349 124.154 122.820 -0.024 0.000 2.573 77 A HA -0.058 4.262 4.320 -0.000 0.000 0.250 77 A C 0.415 177.924 177.584 -0.127 0.000 1.049 77 A CA 0.130 52.169 52.037 0.005 0.000 0.767 77 A CB 0.075 19.159 19.000 0.141 0.000 0.965 77 A HN 0.142 nan 8.150 nan 0.000 0.514 78 D N 1.809 122.170 120.400 -0.066 0.000 2.399 78 D HA 0.245 4.885 4.640 -0.000 0.000 0.241 78 D C -0.405 175.770 176.300 -0.208 0.000 1.133 78 D CA 0.225 54.156 54.000 -0.115 0.000 0.890 78 D CB 0.862 41.645 40.800 -0.028 0.000 1.201 78 D HN 0.172 nan 8.370 nan 0.000 0.432 79 V N 4.495 124.239 119.914 -0.283 0.000 2.311 79 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 79 V C -0.184 175.895 176.094 -0.026 0.000 1.022 79 V CA -0.545 61.570 62.300 -0.309 0.000 0.830 79 V CB 1.044 32.554 31.823 -0.521 0.000 1.012 79 V HN 0.626 nan 8.190 nan 0.000 0.452 80 D N 1.830 122.319 120.400 0.149 0.000 2.614 80 D HA 0.338 4.978 4.640 -0.000 0.000 0.264 80 D C 0.566 176.986 176.300 0.201 0.000 1.092 80 D CA -0.772 53.309 54.000 0.136 0.000 1.071 80 D CB 0.744 41.611 40.800 0.112 0.000 1.443 80 D HN 0.130 nan 8.370 nan 0.000 0.528 81 D N -0.203 120.280 120.400 0.140 0.000 2.133 81 D HA -0.229 4.411 4.640 -0.000 0.000 0.192 81 D C 1.442 177.832 176.300 0.150 0.000 1.001 81 D CA 1.529 55.610 54.000 0.135 0.000 0.844 81 D CB 0.067 40.921 40.800 0.089 0.000 0.944 81 D HN 0.720 nan 8.370 nan 0.000 0.447 82 E N -0.404 119.880 120.200 0.138 0.000 2.077 82 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 82 E C 2.131 178.817 176.600 0.143 0.000 0.989 82 E CA 0.929 57.395 56.400 0.110 0.000 0.800 82 E CB -0.229 29.527 29.700 0.094 0.000 0.746 82 E HN 0.359 nan 8.360 nan 0.000 0.452 83 W N 0.667 122.022 121.300 0.091 0.000 2.354 83 W HA -0.235 4.425 4.660 -0.000 0.000 0.315 83 W C 2.074 178.701 176.519 0.180 0.000 1.206 83 W CA 1.897 59.341 57.345 0.165 0.000 1.290 83 W CB -0.421 29.111 29.460 0.120 0.000 1.152 83 W HN -0.073 nan 8.180 nan 0.000 0.489 84 V N 1.412 121.634 119.914 0.513 0.000 2.252 84 V HA -0.377 3.743 4.120 -0.000 0.000 0.249 84 V C 2.469 178.644 176.094 0.135 0.000 1.056 84 V CA 2.532 65.070 62.300 0.396 0.000 1.022 84 V CB -1.947 30.068 31.823 0.320 0.000 0.641 84 V HN 0.366 nan 8.190 nan 0.000 0.445 85 A N -0.366 122.506 122.820 0.087 0.000 1.902 85 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 85 A C 2.065 179.588 177.584 -0.101 0.000 1.181 85 A CA 1.877 53.920 52.037 0.011 0.000 0.623 85 A CB -0.479 18.530 19.000 0.016 0.000 0.818 85 A HN 0.678 nan 8.150 nan 0.000 0.443 86 E N -1.639 118.445 120.200 -0.193 0.000 2.502 86 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 86 E C 0.593 176.781 176.600 -0.686 0.000 1.062 86 E CA 0.323 56.495 56.400 -0.380 0.000 0.867 86 E CB 0.039 29.504 29.700 -0.392 0.000 0.888 86 E HN 0.715 nan 8.360 nan 0.000 0.510 87 H N -1.297 117.484 119.070 -0.481 0.000 3.771 87 H HA 0.216 4.772 4.556 -0.000 0.000 0.260 87 H C 0.246 175.393 175.328 -0.301 0.000 1.158 87 H CA 0.352 56.041 56.048 -0.599 0.000 1.170 87 H CB 1.325 30.189 29.762 -1.497 0.000 1.539 87 H HN -0.045 nan 8.280 nan 0.000 0.634 88 T N 0.242 114.774 114.554 -0.037 0.000 2.883 88 T HA 0.154 4.504 4.350 -0.000 0.000 0.284 88 T C 0.302 175.019 174.700 0.027 0.000 1.041 88 T CA -0.642 61.522 62.100 0.107 0.000 1.007 88 T CB 1.904 70.961 68.868 0.314 0.000 1.220 88 T HN -0.037 nan 8.240 nan 0.000 0.552 89 D N 0.508 120.888 120.400 -0.033 0.000 2.344 89 D HA 0.183 4.823 4.640 -0.000 0.000 0.242 89 D C -0.570 175.264 176.300 -0.777 0.000 1.159 89 D CA 0.576 54.352 54.000 -0.373 0.000 0.859 89 D CB -0.176 40.356 40.800 -0.446 0.000 0.925 89 D HN 0.379 nan 8.370 nan 0.000 0.510 90 Y N -0.464 119.861 120.300 0.042 0.000 2.634 90 Y HA 0.230 4.780 4.550 -0.000 0.000 0.340 90 Y C 1.201 177.124 175.900 0.038 0.000 1.058 90 Y CA -1.160 56.971 58.100 0.051 0.000 1.081 90 Y CB 1.222 39.730 38.460 0.079 0.000 1.295 90 Y HN -0.338 nan 8.280 nan 0.000 0.487 91 D N -0.102 120.407 120.400 0.181 0.000 2.216 91 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 91 D C -0.155 176.214 176.300 0.116 0.000 0.960 91 D CA 1.380 55.442 54.000 0.104 0.000 0.861 91 D CB 0.209 41.051 40.800 0.070 0.000 0.985 91 D HN 0.686 nan 8.370 nan 0.000 0.493 92 D N -1.315 119.173 120.400 0.147 0.000 2.759 92 D HA 0.123 4.763 4.640 -0.000 0.000 0.321 92 D C 1.126 177.504 176.300 0.130 0.000 1.267 92 D CA -0.696 53.380 54.000 0.126 0.000 0.933 92 D CB 0.557 41.409 40.800 0.087 0.000 1.431 92 D HN -0.162 nan 8.370 nan 0.000 0.504 93 I N 0.267 120.899 120.570 0.104 0.000 2.194 93 I HA -0.303 3.867 4.170 -0.000 0.000 0.246 93 I C 2.215 178.363 176.117 0.052 0.000 1.093 93 I CA 1.613 62.958 61.300 0.076 0.000 1.355 93 I CB -0.397 37.637 38.000 0.056 0.000 1.046 93 I HN 0.300 nan 8.210 nan 0.000 0.413 94 S N 0.839 116.574 115.700 0.059 0.000 2.365 94 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 94 S C 2.131 176.780 174.600 0.080 0.000 1.039 94 S CA 1.623 59.859 58.200 0.060 0.000 1.033 94 S CB -0.921 62.309 63.200 0.050 0.000 0.887 94 S HN 0.681 nan 8.310 nan 0.000 0.447 95 G N 1.205 110.066 108.800 0.101 0.000 2.432 95 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 95 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 95 G C 1.376 176.229 174.900 -0.078 0.000 1.135 95 G CA 0.867 46.062 45.100 0.158 0.000 0.767 95 G HN 0.402 nan 8.290 nan 0.000 0.550 96 L N 1.306 122.413 121.223 -0.193 0.000 2.005 96 L HA 0.247 4.587 4.340 -0.000 0.000 0.207 96 L C 3.100 179.810 176.870 -0.266 0.000 1.072 96 L CA 2.090 56.651 54.840 -0.464 0.000 0.744 96 L CB -0.913 41.039 42.059 -0.177 0.000 0.895 96 L HN 0.220 nan 8.230 nan 0.000 0.433 97 A N -0.768 121.997 122.820 -0.093 0.000 1.892 97 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 97 A C 2.315 179.882 177.584 -0.029 0.000 1.188 97 A CA 2.239 54.250 52.037 -0.043 0.000 0.631 97 A CB -1.339 17.669 19.000 0.013 0.000 0.822 97 A HN 0.554 nan 8.150 nan 0.000 0.447 98 F N 0.803 120.696 119.950 -0.095 0.000 2.102 98 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 98 F C 2.559 178.315 175.800 -0.073 0.000 1.105 98 F CA 1.235 59.200 58.000 -0.058 0.000 1.239 98 F CB -0.524 38.465 39.000 -0.018 0.000 0.991 98 F HN 0.248 nan 8.300 nan 0.000 0.474 99 A N 0.492 123.231 122.820 -0.134 0.000 1.933 99 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 99 A C 2.312 179.760 177.584 -0.226 0.000 1.175 99 A CA 1.773 53.699 52.037 -0.186 0.000 0.628 99 A CB -1.105 17.729 19.000 -0.275 0.000 0.814 99 A HN 0.499 nan 8.150 nan 0.000 0.444 100 L N -0.875 120.212 121.223 -0.226 0.000 1.988 100 L HA -0.151 4.188 4.340 -0.000 0.000 0.207 100 L C 2.551 179.311 176.870 -0.184 0.000 1.071 100 L CA 1.189 55.927 54.840 -0.170 0.000 0.744 100 L CB -0.651 41.326 42.059 -0.137 0.000 0.893 100 L HN 0.342 nan 8.230 nan 0.000 0.433 101 L N -0.082 121.016 121.223 -0.208 0.000 2.187 101 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 101 L C 2.465 179.173 176.870 -0.271 0.000 1.100 101 L CA 1.504 56.219 54.840 -0.210 0.000 0.765 101 L CB -0.441 41.506 42.059 -0.185 0.000 0.904 101 L HN 0.412 nan 8.230 nan 0.000 0.437 102 S N -1.837 113.628 115.700 -0.392 0.000 2.575 102 S HA 0.040 4.510 4.470 -0.000 0.000 0.215 102 S C 0.513 174.992 174.600 -0.202 0.000 0.966 102 S CA -0.312 57.672 58.200 -0.359 0.000 0.911 102 S CB -0.017 62.839 63.200 -0.574 0.000 0.780 102 S HN 0.430 nan 8.310 nan 0.000 0.514 103 E N 0.149 120.247 120.200 -0.171 0.000 2.271 103 E HA -0.211 4.139 4.350 -0.000 0.000 0.223 103 E C 0.364 176.927 176.600 -0.061 0.000 1.223 103 E CA 0.627 56.964 56.400 -0.106 0.000 0.704 103 E CB -1.197 28.447 29.700 -0.092 0.000 1.194 103 E HN 0.559 nan 8.360 nan 0.000 0.375 104 E N -0.399 119.771 120.200 -0.048 0.000 2.389 104 E HA 0.141 4.491 4.350 -0.000 0.000 0.199 104 E C 0.377 177.011 176.600 0.056 0.000 0.978 104 E CA 1.122 57.533 56.400 0.019 0.000 0.912 104 E CB 0.937 30.674 29.700 0.061 0.000 0.907 104 E HN 0.221 nan 8.360 nan 0.000 0.494 105 T N -1.697 112.877 114.554 0.034 0.000 2.731 105 T HA 0.558 4.908 4.350 -0.000 0.000 0.300 105 T C -1.431 173.277 174.700 0.013 0.000 1.283 105 T CA -0.133 62.004 62.100 0.061 0.000 1.005 105 T CB 1.056 70.012 68.868 0.148 0.000 1.420 105 T HN 0.085 nan 8.240 nan 0.000 0.503 106 T N 0.160 114.734 114.554 0.032 0.000 2.896 106 T HA 0.544 4.894 4.350 -0.000 0.000 0.297 106 T C 1.443 176.160 174.700 0.028 0.000 1.108 106 T CA -0.886 61.220 62.100 0.010 0.000 1.004 106 T CB 1.055 69.933 68.868 0.018 0.000 1.159 106 T HN 0.460 nan 8.240 nan 0.000 0.499 107 L N 0.168 121.396 121.223 0.008 0.000 2.081 107 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 107 L C 3.156 180.056 176.870 0.049 0.000 1.080 107 L CA 1.406 56.258 54.840 0.020 0.000 0.754 107 L CB -0.487 41.567 42.059 -0.009 0.000 0.893 107 L HN 0.719 nan 8.230 nan 0.000 0.433 108 R N -0.019 120.509 120.500 0.046 0.000 2.062 108 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 108 R C 2.242 178.589 176.300 0.077 0.000 1.136 108 R CA 1.453 57.587 56.100 0.058 0.000 0.948 108 R CB -0.155 30.176 30.300 0.052 0.000 0.845 108 R HN 0.410 nan 8.270 nan 0.000 0.430 109 E N 0.124 120.371 120.200 0.078 0.000 2.130 109 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 109 E C 1.405 178.076 176.600 0.119 0.000 0.998 109 E CA 0.934 57.389 56.400 0.091 0.000 0.806 109 E CB 0.073 29.828 29.700 0.092 0.000 0.738 109 E HN 0.308 nan 8.360 nan 0.000 0.459 110 Q N -0.665 119.223 119.800 0.147 0.000 2.247 110 Q HA 0.108 4.448 4.340 -0.000 0.000 0.205 110 Q C 0.868 177.016 176.000 0.246 0.000 0.896 110 Q CA 0.573 56.499 55.803 0.204 0.000 0.950 110 Q CB 0.934 29.820 28.738 0.247 0.000 1.054 110 Q HN 0.405 nan 8.270 nan 0.000 0.482 111 G N 0.893 109.806 108.800 0.188 0.000 2.160 111 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 111 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 111 G C -0.153 174.871 174.900 0.206 0.000 1.022 111 G CA 0.084 45.309 45.100 0.207 0.000 0.741 111 G HN 0.310 nan 8.290 nan 0.000 0.508 112 L N 0.340 121.635 121.223 0.119 0.000 2.342 112 L HA 0.670 5.010 4.340 -0.000 0.000 0.271 112 L C 1.050 177.912 176.870 -0.013 0.000 1.008 112 L CA -0.843 53.997 54.840 -0.000 0.000 0.818 112 L CB 1.947 43.989 42.059 -0.029 0.000 1.296 112 L HN 0.208 nan 8.230 nan 0.000 0.427 113 S N 2.014 117.682 115.700 -0.054 0.000 2.549 113 S HA 0.137 4.607 4.470 -0.000 0.000 0.286 113 S C -1.675 172.909 174.600 -0.027 0.000 1.314 113 S CA -0.861 57.318 58.200 -0.034 0.000 1.062 113 S CB 0.745 63.911 63.200 -0.056 0.000 0.865 113 S HN 0.408 nan 8.310 nan 0.000 0.498 114 P HA 0.098 nan 4.420 nan 0.000 0.239 114 P C -0.269 177.026 177.300 -0.008 0.000 1.184 114 P CA 0.657 63.759 63.100 0.004 0.000 0.760 114 P CB -0.002 31.717 31.700 0.032 0.000 0.884 115 T N 0.310 114.850 114.554 -0.024 0.000 2.863 115 T HA 0.505 4.855 4.350 -0.000 0.000 0.285 115 T C -0.397 174.235 174.700 -0.112 0.000 1.009 115 T CA -0.546 61.524 62.100 -0.051 0.000 0.989 115 T CB 1.329 70.178 68.868 -0.031 0.000 1.004 115 T HN -0.188 nan 8.240 nan 0.000 0.455 116 L N 3.257 124.413 121.223 -0.111 0.000 2.276 116 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 116 L C 0.549 177.315 176.870 -0.173 0.000 1.024 116 L CA -0.725 54.044 54.840 -0.119 0.000 0.826 116 L CB 0.957 42.976 42.059 -0.066 0.000 1.211 116 L HN 0.420 nan 8.230 nan 0.000 0.422 117 R N 4.668 125.023 120.500 -0.242 0.000 2.608 117 R HA 0.362 4.702 4.340 -0.000 0.000 0.277 117 R C -0.363 175.908 176.300 -0.048 0.000 1.341 117 R CA -0.342 55.586 56.100 -0.288 0.000 1.199 117 R CB 0.048 30.137 30.300 -0.352 0.000 1.156 117 R HN 0.542 nan 8.270 nan 0.000 0.558 118 L N 1.030 122.270 121.223 0.027 0.000 2.474 118 L HA 0.157 4.497 4.340 -0.000 0.000 0.259 118 L C 0.814 177.757 176.870 0.121 0.000 1.232 118 L CA -0.277 54.607 54.840 0.074 0.000 0.821 118 L CB 0.066 42.170 42.059 0.076 0.000 1.108 118 L HN 0.479 nan 8.230 nan 0.000 0.495 119 H N 0.453 119.539 119.070 0.026 0.000 2.488 119 H HA 0.322 4.878 4.556 -0.000 0.000 0.347 119 H C -2.369 172.981 175.328 0.036 0.000 1.174 119 H CA -1.610 54.453 56.048 0.025 0.000 1.307 119 H CB 1.622 31.391 29.762 0.011 0.000 1.517 119 H HN 0.265 nan 8.280 nan 0.000 0.554 120 P HA 0.013 nan 4.420 nan 0.000 0.268 120 P C -2.600 174.802 177.300 0.169 0.000 1.208 120 P CA -0.858 62.239 63.100 -0.005 0.000 0.777 120 P CB 0.119 31.738 31.700 -0.135 0.000 0.875 121 P HA 0.065 nan 4.420 nan 0.000 0.269 121 P C -0.455 176.898 177.300 0.089 0.000 1.252 121 P CA 0.213 63.382 63.100 0.115 0.000 0.780 121 P CB 0.414 32.189 31.700 0.126 0.000 0.829 122 R N 2.740 123.296 120.500 0.093 0.000 2.502 122 R HA 0.263 4.603 4.340 -0.000 0.000 0.292 122 R C 1.551 177.872 176.300 0.034 0.000 0.998 122 R CA 0.934 57.069 56.100 0.059 0.000 1.056 122 R CB -0.579 29.736 30.300 0.025 0.000 0.939 122 R HN 0.817 nan 8.270 nan 0.000 0.411 123 G N 1.469 110.282 108.800 0.021 0.000 2.176 123 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.253 123 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.253 123 G C 0.547 175.445 174.900 -0.002 0.000 0.979 123 G CA -0.031 45.075 45.100 0.010 0.000 0.641 123 G HN 1.234 nan 8.290 nan 0.000 0.530 124 G N -0.490 108.300 108.800 -0.017 0.000 2.819 124 G HA2 0.238 4.198 3.960 -0.000 0.000 0.682 124 G HA3 0.238 4.198 3.960 -0.000 0.000 0.682 124 G C -0.032 174.857 174.900 -0.017 0.000 1.481 124 G CA 0.477 45.528 45.100 -0.082 0.000 0.904 124 G HN 2.095 nan 8.290 nan 0.000 0.563 125 H N -0.920 118.172 119.070 0.036 0.000 2.760 125 H HA 0.601 5.157 4.556 -0.000 0.000 0.301 125 H C 0.009 175.360 175.328 0.039 0.000 1.498 125 H CA -0.150 55.923 56.048 0.042 0.000 1.525 125 H CB 1.294 31.085 29.762 0.050 0.000 1.771 125 H HN 0.341 nan 8.280 nan 0.000 0.827 126 D N -0.312 120.272 120.400 0.307 0.000 2.324 126 D HA 0.184 4.824 4.640 -0.000 0.000 0.235 126 D C 0.728 177.152 176.300 0.208 0.000 1.095 126 D CA 1.128 55.238 54.000 0.183 0.000 0.871 126 D CB -0.143 40.708 40.800 0.086 0.000 0.906 126 D HN 0.820 nan 8.370 nan 0.000 0.522 127 G N 0.202 109.258 108.800 0.426 0.000 2.712 127 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 127 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 127 G C 0.180 175.126 174.900 0.076 0.000 1.181 127 G CA -0.369 44.896 45.100 0.275 0.000 0.762 127 G HN 0.326 nan 8.290 nan 0.000 0.641 128 V N -2.096 117.860 119.914 0.070 0.000 2.982 128 V HA 0.573 4.693 4.120 -0.000 0.000 0.368 128 V C 1.041 177.083 176.094 -0.086 0.000 1.350 128 V CA 0.604 62.877 62.300 -0.044 0.000 1.251 128 V CB 0.071 31.877 31.823 -0.027 0.000 1.284 128 V HN 0.688 nan 8.190 nan 0.000 0.533 129 K N -0.306 120.030 120.400 -0.107 0.000 2.402 129 K HA 0.392 4.711 4.320 -0.000 0.000 0.203 129 K C -0.252 175.993 176.600 -0.592 0.000 1.077 129 K CA -0.136 55.967 56.287 -0.307 0.000 1.051 129 K CB 0.545 32.867 32.500 -0.297 0.000 0.907 129 K HN 0.598 nan 8.250 nan 0.000 0.554 130 H N 0.093 119.131 119.070 -0.054 0.000 2.961 130 H HA 0.255 4.811 4.556 -0.000 0.000 0.371 130 H C -2.731 172.554 175.328 -0.072 0.000 1.190 130 H CA -1.917 54.096 56.048 -0.058 0.000 1.138 130 H CB 2.178 31.914 29.762 -0.044 0.000 1.816 130 H HN -0.125 nan 8.280 nan 0.000 0.551 131 P HA 0.041 nan 4.420 nan 0.000 0.277 131 P C 1.015 178.275 177.300 -0.066 0.000 1.271 131 P CA -0.383 62.702 63.100 -0.026 0.000 0.795 131 P CB 1.514 33.196 31.700 -0.029 0.000 1.101 132 V N 1.056 120.874 119.914 -0.160 0.000 2.255 132 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 132 V C 2.489 178.491 176.094 -0.155 0.000 1.051 132 V CA 2.219 64.372 62.300 -0.244 0.000 1.018 132 V CB -1.337 30.231 31.823 -0.424 0.000 0.641 132 V HN 0.607 nan 8.190 nan 0.000 0.445 133 K N -0.426 119.901 120.400 -0.122 0.000 2.360 133 K HA -0.192 4.128 4.320 -0.000 0.000 0.201 133 K C 1.732 178.289 176.600 -0.072 0.000 1.046 133 K CA 1.345 57.580 56.287 -0.087 0.000 0.940 133 K CB -0.129 32.332 32.500 -0.066 0.000 0.748 133 K HN 0.579 nan 8.250 nan 0.000 0.465 134 E N -1.053 119.107 120.200 -0.065 0.000 2.481 134 E HA 0.052 4.402 4.350 -0.000 0.000 0.198 134 E C 0.623 177.160 176.600 -0.105 0.000 1.027 134 E CA 0.185 56.537 56.400 -0.079 0.000 0.900 134 E CB 0.901 30.570 29.700 -0.052 0.000 0.993 134 E HN 0.444 nan 8.360 nan 0.000 0.482 135 G N 0.858 109.609 108.800 -0.081 0.000 2.179 135 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 135 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 135 G C 0.520 175.400 174.900 -0.032 0.000 0.990 135 G CA -0.247 44.812 45.100 -0.069 0.000 0.646 135 G HN 0.455 nan 8.290 nan 0.000 0.517 136 G N -1.061 107.735 108.800 -0.007 0.000 2.532 136 G HA2 0.507 4.467 3.960 -0.000 0.000 0.291 136 G HA3 0.507 4.467 3.960 -0.000 0.000 0.291 136 G C 0.487 175.373 174.900 -0.024 0.000 1.349 136 G CA 0.614 45.735 45.100 0.035 0.000 1.038 136 G HN 0.350 nan 8.290 nan 0.000 0.518 137 Q N -1.573 118.217 119.800 -0.018 0.000 2.247 137 Q HA 0.309 4.649 4.340 -0.000 0.000 0.211 137 Q C 0.700 176.763 176.000 0.104 0.000 0.861 137 Q CA -0.092 55.723 55.803 0.019 0.000 0.949 137 Q CB 0.015 28.700 28.738 -0.088 0.000 1.115 137 Q HN 0.433 nan 8.270 nan 0.000 0.507 138 L N -0.013 121.214 121.223 0.007 0.000 2.436 138 L HA 0.546 4.886 4.340 -0.000 0.000 0.265 138 L C 0.926 177.822 176.870 0.043 0.000 1.168 138 L CA 0.154 55.007 54.840 0.021 0.000 0.815 138 L CB 0.455 42.478 42.059 -0.058 0.000 1.109 138 L HN 0.336 nan 8.230 nan 0.000 0.462 139 G N 1.465 110.321 108.800 0.094 0.000 2.698 139 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.225 139 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.225 139 G C -0.572 174.204 174.900 -0.207 0.000 1.345 139 G CA -0.459 44.680 45.100 0.065 0.000 0.871 139 G HN 0.770 nan 8.290 nan 0.000 0.540 140 K N 0.570 120.611 120.400 -0.598 0.000 2.451 140 K HA 0.302 4.622 4.320 -0.000 0.000 0.280 140 K C 0.345 176.679 176.600 -0.445 0.000 1.020 140 K CA 0.087 55.686 56.287 -1.147 0.000 1.008 140 K CB -0.022 32.009 32.500 -0.782 0.000 0.917 140 K HN 0.608 nan 8.250 nan 0.000 0.478 141 H N 1.567 120.282 119.070 -0.592 0.000 2.754 141 H HA 0.145 4.701 4.556 -0.000 0.000 0.352 141 H C -0.630 174.569 175.328 -0.216 0.000 1.213 141 H CA -1.131 54.734 56.048 -0.305 0.000 1.244 141 H CB 1.540 31.168 29.762 -0.224 0.000 1.843 141 H HN 0.640 nan 8.280 nan 0.000 0.587 142 D N -0.074 120.323 120.400 -0.004 0.000 2.358 142 D HA 0.020 4.660 4.640 -0.000 0.000 0.244 142 D C 0.901 177.211 176.300 0.016 0.000 1.163 142 D CA 0.105 54.098 54.000 -0.011 0.000 0.945 142 D CB 1.392 42.182 40.800 -0.016 0.000 1.152 142 D HN 0.444 nan 8.370 nan 0.000 0.451 143 T N 0.524 115.088 114.554 0.018 0.000 2.833 143 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 143 T C 1.576 176.290 174.700 0.023 0.000 1.054 143 T CA 1.229 63.345 62.100 0.026 0.000 1.135 143 T CB 0.025 68.911 68.868 0.030 0.000 0.869 143 T HN 0.479 nan 8.240 nan 0.000 0.466 144 E N 0.165 120.377 120.200 0.020 0.000 2.112 144 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 144 E C 2.405 179.023 176.600 0.031 0.000 0.979 144 E CA 0.859 57.271 56.400 0.020 0.000 0.814 144 E CB -0.321 29.387 29.700 0.012 0.000 0.762 144 E HN 0.484 nan 8.360 nan 0.000 0.460 145 G N 1.635 110.460 108.800 0.043 0.000 2.402 145 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 145 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 145 G C 1.579 176.564 174.900 0.141 0.000 1.162 145 G CA 0.331 45.488 45.100 0.094 0.000 0.777 145 G HN 0.228 nan 8.290 nan 0.000 0.539 146 I N 1.465 122.082 120.570 0.078 0.000 2.252 146 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 146 I C 2.067 178.175 176.117 -0.014 0.000 1.102 146 I CA 1.226 62.507 61.300 -0.032 0.000 1.385 146 I CB -0.523 37.447 38.000 -0.051 0.000 1.064 146 I HN 0.087 nan 8.210 nan 0.000 0.414 147 D N 0.781 121.188 120.400 0.011 0.000 2.117 147 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 147 D C 1.800 178.110 176.300 0.016 0.000 0.987 147 D CA 1.109 55.116 54.000 0.011 0.000 0.829 147 D CB -0.231 40.578 40.800 0.016 0.000 0.961 147 D HN 0.338 nan 8.370 nan 0.000 0.460 148 D N 0.266 120.683 120.400 0.028 0.000 2.104 148 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 148 D C 2.225 178.546 176.300 0.035 0.000 0.994 148 D CA 0.491 54.511 54.000 0.033 0.000 0.830 148 D CB -0.287 40.538 40.800 0.043 0.000 0.959 148 D HN 0.141 nan 8.370 nan 0.000 0.452 149 L N 1.026 122.271 121.223 0.036 0.000 1.994 149 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 149 L C 2.406 179.288 176.870 0.020 0.000 1.071 149 L CA 1.380 56.239 54.840 0.030 0.000 0.745 149 L CB -0.707 41.342 42.059 -0.016 0.000 0.892 149 L HN -0.007 nan 8.230 nan 0.000 0.431 150 L N -0.713 120.509 121.223 -0.001 0.000 2.079 150 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 150 L C 2.513 179.391 176.870 0.013 0.000 1.081 150 L CA 1.639 56.481 54.840 0.003 0.000 0.752 150 L CB -0.604 41.451 42.059 -0.007 0.000 0.896 150 L HN 0.401 nan 8.230 nan 0.000 0.433 151 E N -0.115 120.092 120.200 0.012 0.000 2.106 151 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 151 E C 2.262 178.869 176.600 0.011 0.000 0.984 151 E CA 0.990 57.395 56.400 0.008 0.000 0.806 151 E CB -0.125 29.580 29.700 0.008 0.000 0.750 151 E HN 0.480 nan 8.360 nan 0.000 0.458 152 A N 0.469 123.304 122.820 0.025 0.000 2.067 152 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 152 A C 1.834 179.449 177.584 0.050 0.000 1.158 152 A CA 1.028 53.085 52.037 0.033 0.000 0.661 152 A CB -0.199 18.830 19.000 0.049 0.000 0.801 152 A HN 0.162 nan 8.150 nan 0.000 0.452 153 M N 0.041 119.675 119.600 0.057 0.000 2.404 153 M HA 0.129 4.608 4.480 -0.000 0.000 0.271 153 M C 0.865 177.203 176.300 0.065 0.000 1.128 153 M CA -0.303 55.053 55.300 0.094 0.000 0.982 153 M CB 0.063 32.719 32.600 0.095 0.000 1.445 153 M HN 0.480 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.509 120.500 0.015 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 154 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535