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 3gz1_1_A DATA FIRST_RESID 8 DATA SEQUENCE NESISTAVID AINSGATLKD INAIPDDMMD DIYSYAYDFY NKGRIEEAEV DATA SEQUENCE FFRFLCIYDF YNVDYIMGLA AIYQIKEQFQ QAADLYAVAF ALGKNDYTPV DATA SEQUENCE FHTGQCQLRL KAPLKAKECF ELVIQHSNDE KLKIKAQSYL DAIQ 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.512 175.510 0.003 0.000 1.280 8 N CA 0.000 53.052 53.050 0.003 0.000 0.885 8 N CB 0.000 38.490 38.487 0.004 0.000 1.341 9 E N 0.880 121.081 120.200 0.002 0.000 2.106 9 E HA -0.070 4.281 4.350 0.002 0.000 0.192 9 E C 1.316 177.916 176.600 0.000 0.000 0.984 9 E CA 1.747 58.148 56.400 0.001 0.000 0.806 9 E CB 0.222 29.922 29.700 0.001 0.000 0.750 9 E HN 0.369 nan 8.360 nan 0.000 0.458 10 S N 0.054 115.754 115.700 0.000 0.000 2.461 10 S HA -0.046 4.425 4.470 0.002 0.000 0.228 10 S C 1.980 176.579 174.600 -0.000 0.000 1.005 10 S CA 0.306 58.506 58.200 -0.001 0.000 0.942 10 S CB -0.306 62.894 63.200 -0.001 0.000 0.776 10 S HN 0.235 nan 8.310 nan 0.000 0.514 11 I N 2.136 122.706 120.570 0.001 0.000 2.179 11 I HA -0.195 3.977 4.170 0.002 0.000 0.242 11 I C 2.682 178.800 176.117 0.001 0.000 1.088 11 I CA 1.318 62.619 61.300 0.001 0.000 1.357 11 I CB -0.614 37.388 38.000 0.003 0.000 1.051 11 I HN 0.286 nan 8.210 nan 0.000 0.409 12 S N 0.095 115.796 115.700 0.001 0.000 2.365 12 S HA -0.256 4.215 4.470 0.002 0.000 0.225 12 S C 2.086 176.685 174.600 -0.001 0.000 1.039 12 S CA 2.323 60.523 58.200 0.001 0.000 1.033 12 S CB -0.616 62.584 63.200 0.001 0.000 0.887 12 S HN 0.687 nan 8.310 nan 0.000 0.447 13 T N -0.106 114.447 114.554 -0.002 0.000 3.035 13 T HA 0.325 4.676 4.350 0.002 0.000 0.259 13 T C 1.825 176.522 174.700 -0.005 0.000 1.078 13 T CA 0.838 62.935 62.100 -0.004 0.000 1.132 13 T CB -0.261 68.605 68.868 -0.004 0.000 0.900 13 T HN 0.289 nan 8.240 nan 0.000 0.480 14 A N 1.623 124.441 122.820 -0.003 0.000 1.858 14 A HA 0.064 4.386 4.320 0.002 0.000 0.216 14 A C 2.574 180.156 177.584 -0.004 0.000 1.190 14 A CA 1.799 53.834 52.037 -0.003 0.000 0.617 14 A CB -1.271 17.728 19.000 -0.002 0.000 0.827 14 A HN 0.397 nan 8.150 nan 0.000 0.443 15 V N 0.707 120.620 119.914 -0.002 0.000 2.231 15 V HA -0.319 3.802 4.120 0.002 0.000 0.250 15 V C 2.456 178.547 176.094 -0.005 0.000 1.058 15 V CA 2.162 64.461 62.300 -0.002 0.000 1.022 15 V CB -0.745 31.078 31.823 0.001 0.000 0.640 15 V HN 0.540 nan 8.190 nan 0.000 0.445 16 I N 0.102 120.669 120.570 -0.006 0.000 2.286 16 I HA -0.182 3.989 4.170 0.002 0.000 0.248 16 I C 2.272 178.381 176.117 -0.013 0.000 1.115 16 I CA 1.585 62.879 61.300 -0.010 0.000 1.392 16 I CB -1.382 36.611 38.000 -0.011 0.000 1.065 16 I HN 0.364 nan 8.210 nan 0.000 0.418 17 D N 1.071 121.464 120.400 -0.011 0.000 2.178 17 D HA -0.113 4.529 4.640 0.002 0.000 0.201 17 D C 2.223 178.514 176.300 -0.014 0.000 0.980 17 D CA 1.491 55.483 54.000 -0.013 0.000 0.842 17 D CB 0.063 40.857 40.800 -0.010 0.000 0.948 17 D HN 0.327 nan 8.370 nan 0.000 0.472 18 A N 0.005 122.818 122.820 -0.011 0.000 1.975 18 A HA 0.012 4.333 4.320 0.002 0.000 0.215 18 A C 2.272 179.848 177.584 -0.014 0.000 1.170 18 A CA 0.402 52.432 52.037 -0.011 0.000 0.656 18 A CB -0.346 18.649 19.000 -0.007 0.000 0.821 18 A HN 0.158 nan 8.150 nan 0.000 0.449 19 I N 0.034 120.595 120.570 -0.015 0.000 2.233 19 I HA -0.149 4.023 4.170 0.002 0.000 0.243 19 I C 0.653 176.751 176.117 -0.033 0.000 1.093 19 I CA 0.681 61.968 61.300 -0.020 0.000 1.380 19 I CB -0.368 37.622 38.000 -0.016 0.000 1.067 19 I HN 0.133 nan 8.210 nan 0.000 0.413 20 N N 1.070 119.751 118.700 -0.031 0.000 2.581 20 N HA -0.016 4.725 4.740 0.002 0.000 0.230 20 N C 0.641 176.130 175.510 -0.035 0.000 1.310 20 N CA 0.638 53.666 53.050 -0.037 0.000 0.886 20 N CB -0.056 38.413 38.487 -0.031 0.000 1.205 20 N HN 0.439 nan 8.380 nan 0.000 0.488 21 S N -4.561 111.118 115.700 -0.035 0.000 2.475 21 S HA 0.109 4.580 4.470 0.002 0.000 0.270 21 S C 1.482 176.060 174.600 -0.035 0.000 1.026 21 S CA -0.155 58.025 58.200 -0.033 0.000 1.437 21 S CB -0.195 62.990 63.200 -0.024 0.000 1.215 21 S HN 0.175 nan 8.310 nan 0.000 0.648 22 G N 1.534 110.312 108.800 -0.037 0.000 2.985 22 G HA2 0.468 4.430 3.960 0.002 0.000 0.209 22 G HA3 0.468 4.430 3.960 0.002 0.000 0.209 22 G C 0.613 175.477 174.900 -0.060 0.000 1.165 22 G CA 0.177 45.255 45.100 -0.036 0.000 0.776 22 G HN 0.870 nan 8.290 nan 0.000 0.541 23 A N 1.715 124.487 122.820 -0.080 0.000 2.517 23 A HA 0.405 4.726 4.320 0.002 0.000 0.284 23 A C 0.865 178.386 177.584 -0.105 0.000 1.195 23 A CA 0.307 52.270 52.037 -0.124 0.000 0.873 23 A CB -0.665 18.264 19.000 -0.118 0.000 1.055 23 A HN 0.269 nan 8.150 nan 0.000 0.538 24 T N 1.846 116.335 114.554 -0.109 0.000 3.005 24 T HA 0.443 4.795 4.350 0.002 0.000 0.323 24 T C 0.467 175.133 174.700 -0.057 0.000 1.131 24 T CA 0.061 62.123 62.100 -0.064 0.000 0.977 24 T CB 0.595 69.444 68.868 -0.031 0.000 1.055 24 T HN 1.542 nan 8.240 nan 0.000 0.562 25 L N 2.240 123.432 121.223 -0.051 0.000 1.973 25 L HA -0.226 4.115 4.340 0.002 0.000 0.493 25 L C 1.161 178.021 176.870 -0.017 0.000 0.721 25 L CA 2.899 57.724 54.840 -0.025 0.000 3.138 25 L CB -1.467 40.586 42.059 -0.010 0.000 0.742 25 L HN 0.890 nan 8.230 nan 0.000 0.747 26 K N -0.643 119.737 120.400 -0.033 0.000 3.426 26 K HA -0.371 3.950 4.320 0.002 0.000 0.315 26 K C 0.702 177.350 176.600 0.081 0.000 1.293 26 K CA 1.769 58.059 56.287 0.005 0.000 0.955 26 K CB -2.136 30.362 32.500 -0.004 0.000 1.238 26 K HN 0.633 nan 8.250 nan 0.000 0.441 27 D N -0.350 120.094 120.400 0.073 0.000 2.975 27 D HA -0.247 4.394 4.640 0.002 0.000 0.168 27 D C 0.925 177.265 176.300 0.067 0.000 1.704 27 D CA 2.347 56.389 54.000 0.071 0.000 1.953 27 D CB -1.271 39.613 40.800 0.141 0.000 1.364 27 D HN 0.693 nan 8.370 nan 0.000 0.409 28 I N 1.517 122.173 120.570 0.144 0.000 3.492 28 I HA -0.087 4.085 4.170 0.002 0.000 0.305 28 I C 0.833 177.098 176.117 0.245 0.000 1.256 28 I CA 0.353 61.809 61.300 0.261 0.000 1.244 28 I CB -1.129 36.994 38.000 0.205 0.000 1.001 28 I HN 0.229 nan 8.210 nan 0.000 0.536 29 N N 3.185 121.961 118.700 0.126 0.000 2.780 29 N HA -0.283 4.459 4.740 0.002 0.000 0.296 29 N C 0.803 176.388 175.510 0.125 0.000 1.074 29 N CA 0.622 53.733 53.050 0.102 0.000 0.806 29 N CB 0.172 38.701 38.487 0.069 0.000 0.966 29 N HN 0.601 nan 8.380 nan 0.000 0.585 30 A N 2.632 125.501 122.820 0.082 0.000 2.238 30 A HA -0.201 4.121 4.320 0.002 0.000 0.282 30 A C 1.027 178.654 177.584 0.073 0.000 1.353 30 A CA 1.337 53.413 52.037 0.066 0.000 0.848 30 A CB -1.753 17.274 19.000 0.044 0.000 1.027 30 A HN 0.871 nan 8.150 nan 0.000 0.362 31 I N -1.807 118.820 120.570 0.094 0.000 2.417 31 I HA 0.416 4.588 4.170 0.002 0.000 0.283 31 I C -2.028 174.107 176.117 0.031 0.000 1.121 31 I CA -2.497 58.837 61.300 0.058 0.000 1.211 31 I CB 0.583 38.605 38.000 0.037 0.000 1.492 31 I HN 0.082 nan 8.210 nan 0.000 0.522 32 P HA -0.176 nan 4.420 nan 0.000 0.257 32 P C 0.722 178.034 177.300 0.021 0.000 1.144 32 P CA 0.588 63.703 63.100 0.024 0.000 0.761 32 P CB 0.558 32.269 31.700 0.018 0.000 0.734 33 D N 4.182 124.599 120.400 0.028 0.000 1.446 33 D HA -0.305 4.336 4.640 0.002 0.000 0.629 33 D C 0.824 177.135 176.300 0.018 0.000 0.638 33 D CA 2.514 56.529 54.000 0.026 0.000 1.738 33 D CB -0.665 40.145 40.800 0.015 0.000 0.375 33 D HN 0.455 nan 8.370 nan 0.000 0.215 34 D N -0.228 120.177 120.400 0.007 0.000 2.362 34 D HA -0.187 4.455 4.640 0.002 0.000 0.215 34 D C 1.925 178.223 176.300 -0.004 0.000 0.978 34 D CA 0.490 54.490 54.000 0.001 0.000 0.921 34 D CB -0.328 40.471 40.800 -0.003 0.000 0.895 34 D HN 0.352 nan 8.370 nan 0.000 0.494 35 M N 0.075 119.674 119.600 -0.002 0.000 2.123 35 M HA -0.079 4.403 4.480 0.002 0.000 0.263 35 M C 1.910 178.197 176.300 -0.022 0.000 1.069 35 M CA 0.824 56.117 55.300 -0.011 0.000 1.133 35 M CB -0.292 32.302 32.600 -0.009 0.000 1.356 35 M HN -0.032 nan 8.290 nan 0.000 0.415 36 M N 0.172 119.769 119.600 -0.004 0.000 2.089 36 M HA -0.265 4.217 4.480 0.002 0.000 0.257 36 M C 1.559 177.887 176.300 0.048 0.000 1.071 36 M CA 1.936 57.248 55.300 0.021 0.000 1.096 36 M CB -2.008 30.654 32.600 0.104 0.000 1.330 36 M HN 0.216 nan 8.290 nan 0.000 0.403 37 D N 0.641 121.066 120.400 0.042 0.000 2.133 37 D HA -0.172 4.469 4.640 0.002 0.000 0.195 37 D C 1.631 177.911 176.300 -0.034 0.000 0.997 37 D CA 1.456 55.481 54.000 0.042 0.000 0.840 37 D CB -0.131 40.672 40.800 0.005 0.000 0.947 37 D HN 0.385 nan 8.370 nan 0.000 0.452 38 D N -0.101 120.223 120.400 -0.127 0.000 2.123 38 D HA -0.065 4.576 4.640 0.002 0.000 0.200 38 D C 2.286 178.154 176.300 -0.720 0.000 0.976 38 D CA 0.482 54.266 54.000 -0.361 0.000 0.831 38 D CB -0.152 40.523 40.800 -0.208 0.000 0.974 38 D HN 0.294 nan 8.370 nan 0.000 0.469 39 I N 0.350 120.733 120.570 -0.312 0.000 2.142 39 I HA -0.311 3.860 4.170 0.002 0.000 0.240 39 I C 2.471 178.540 176.117 -0.079 0.000 1.078 39 I CA 1.003 62.241 61.300 -0.103 0.000 1.343 39 I CB -0.414 37.549 38.000 -0.062 0.000 1.046 39 I HN -0.042 nan 8.210 nan 0.000 0.405 40 Y N 1.530 121.721 120.300 -0.181 0.000 2.102 40 Y HA -0.399 4.152 4.550 0.002 0.000 0.280 40 Y C 2.988 178.812 175.900 -0.127 0.000 1.178 40 Y CA 2.114 60.142 58.100 -0.120 0.000 1.146 40 Y CB -0.428 38.061 38.460 0.049 0.000 0.968 40 Y HN 0.204 nan 8.280 nan 0.000 0.504 41 S N -0.692 114.879 115.700 -0.216 0.000 2.368 41 S HA -0.250 4.222 4.470 0.002 0.000 0.225 41 S C 1.915 176.360 174.600 -0.259 0.000 1.030 41 S CA 1.608 59.664 58.200 -0.239 0.000 0.999 41 S CB -1.013 62.062 63.200 -0.210 0.000 0.844 41 S HN 0.654 nan 8.310 nan 0.000 0.459 42 Y N 1.502 121.661 120.300 -0.236 0.000 2.293 42 Y HA 0.113 4.665 4.550 0.002 0.000 0.291 42 Y C 2.935 178.405 175.900 -0.717 0.000 1.137 42 Y CA 0.276 58.011 58.100 -0.609 0.000 1.202 42 Y CB -0.674 37.278 38.460 -0.848 0.000 0.990 42 Y HN 0.400 nan 8.280 nan 0.000 0.537 43 A N 0.388 122.988 122.820 -0.366 0.000 1.883 43 A HA -0.272 4.049 4.320 0.002 0.000 0.217 43 A C 2.012 179.446 177.584 -0.249 0.000 1.186 43 A CA 1.761 53.505 52.037 -0.487 0.000 0.624 43 A CB -1.362 16.909 19.000 -1.215 0.000 0.822 43 A HN 0.584 nan 8.150 nan 0.000 0.444 44 Y N 1.138 121.201 120.300 -0.395 0.000 2.081 44 Y HA -0.259 4.292 4.550 0.002 0.000 0.280 44 Y C 2.095 177.996 175.900 0.002 0.000 1.163 44 Y CA 2.244 60.262 58.100 -0.136 0.000 1.135 44 Y CB -0.247 38.056 38.460 -0.262 0.000 0.970 44 Y HN 0.414 nan 8.280 nan 0.000 0.498 45 D N -0.628 119.738 120.400 -0.056 0.000 2.144 45 D HA -0.194 4.447 4.640 0.002 0.000 0.200 45 D C 2.199 178.440 176.300 -0.098 0.000 0.978 45 D CA 1.457 55.379 54.000 -0.130 0.000 0.833 45 D CB -0.457 40.267 40.800 -0.127 0.000 0.961 45 D HN 0.418 nan 8.370 nan 0.000 0.470 46 F N 0.133 120.021 119.950 -0.104 0.000 2.134 46 F HA -0.223 4.305 4.527 0.002 0.000 0.299 46 F C 2.480 178.256 175.800 -0.040 0.000 1.097 46 F CA 0.576 58.505 58.000 -0.119 0.000 1.264 46 F CB -0.291 38.585 39.000 -0.207 0.000 1.001 46 F HN -0.030 nan 8.300 nan 0.000 0.479 47 Y N 1.543 121.903 120.300 0.100 0.000 2.089 47 Y HA -0.266 4.285 4.550 0.002 0.000 0.282 47 Y C 2.274 178.146 175.900 -0.048 0.000 1.139 47 Y CA 1.764 59.900 58.100 0.060 0.000 1.123 47 Y CB -0.587 37.950 38.460 0.129 0.000 0.980 47 Y HN -0.078 nan 8.280 nan 0.000 0.493 48 N N 0.521 119.193 118.700 -0.047 0.000 2.364 48 N HA -0.149 4.592 4.740 0.002 0.000 0.183 48 N C 1.389 176.814 175.510 -0.142 0.000 1.022 48 N CA 1.229 54.177 53.050 -0.170 0.000 0.883 48 N CB -0.231 38.100 38.487 -0.259 0.000 0.965 48 N HN 0.408 nan 8.380 nan 0.000 0.438 49 K N -0.191 120.157 120.400 -0.087 0.000 2.426 49 K HA 0.081 4.402 4.320 0.002 0.000 0.193 49 K C 0.760 177.318 176.600 -0.069 0.000 1.028 49 K CA 0.318 56.574 56.287 -0.052 0.000 1.047 49 K CB 0.198 32.702 32.500 0.008 0.000 0.821 49 K HN 0.182 nan 8.250 nan 0.000 0.513 50 G N 2.012 110.738 108.800 -0.124 0.000 2.153 50 G HA2 -0.292 3.670 3.960 0.002 0.000 0.252 50 G HA3 -0.292 3.670 3.960 0.002 0.000 0.252 50 G C -0.337 174.518 174.900 -0.075 0.000 0.994 50 G CA 0.084 45.109 45.100 -0.126 0.000 0.698 50 G HN 0.273 nan 8.290 nan 0.000 0.521 51 R N 0.641 121.118 120.500 -0.038 0.000 3.266 51 R HA 0.324 4.665 4.340 0.002 0.000 0.224 51 R C 1.269 177.521 176.300 -0.081 0.000 1.525 51 R CA -0.584 55.469 56.100 -0.077 0.000 1.364 51 R CB 0.124 30.352 30.300 -0.119 0.000 1.276 51 R HN 0.208 nan 8.270 nan 0.000 0.660 52 I N 2.012 122.552 120.570 -0.049 0.000 2.315 52 I HA -0.260 3.911 4.170 0.002 0.000 0.248 52 I C 2.457 178.578 176.117 0.007 0.000 1.117 52 I CA 1.464 62.772 61.300 0.014 0.000 1.404 52 I CB -0.863 37.142 38.000 0.010 0.000 1.071 52 I HN 0.500 nan 8.210 nan 0.000 0.419 53 E N 1.789 121.958 120.200 -0.052 0.000 2.077 53 E HA -0.225 4.126 4.350 0.002 0.000 0.193 53 E C 1.729 178.273 176.600 -0.094 0.000 0.989 53 E CA 1.501 57.872 56.400 -0.048 0.000 0.800 53 E CB -0.405 29.261 29.700 -0.057 0.000 0.746 53 E HN 0.523 nan 8.360 nan 0.000 0.452 54 E N 1.381 121.409 120.200 -0.286 0.000 2.047 54 E HA -0.177 4.175 4.350 0.002 0.000 0.191 54 E C 2.354 178.810 176.600 -0.240 0.000 0.987 54 E CA 1.204 57.304 56.400 -0.500 0.000 0.799 54 E CB -0.517 28.238 29.700 -1.575 0.000 0.752 54 E HN 0.425 nan 8.360 nan 0.000 0.449 55 A N 1.906 124.662 122.820 -0.106 0.000 1.908 55 A HA -0.269 4.052 4.320 0.002 0.000 0.218 55 A C 2.182 179.944 177.584 0.296 0.000 1.181 55 A CA 1.899 54.045 52.037 0.181 0.000 0.627 55 A CB -0.656 18.568 19.000 0.372 0.000 0.818 55 A HN 0.385 nan 8.150 nan 0.000 0.445 56 E N -0.234 120.112 120.200 0.243 0.000 2.085 56 E HA -0.156 4.195 4.350 0.002 0.000 0.194 56 E C 1.866 178.613 176.600 0.244 0.000 0.994 56 E CA 1.589 58.137 56.400 0.247 0.000 0.801 56 E CB -0.167 29.644 29.700 0.186 0.000 0.743 56 E HN 0.328 nan 8.360 nan 0.000 0.453 57 V N 0.428 120.469 119.914 0.211 0.000 2.295 57 V HA -0.246 3.875 4.120 0.002 0.000 0.246 57 V C 2.068 178.333 176.094 0.284 0.000 1.049 57 V CA 1.916 64.353 62.300 0.228 0.000 1.024 57 V CB -0.635 31.303 31.823 0.192 0.000 0.648 57 V HN 0.323 nan 8.190 nan 0.000 0.447 58 F N -0.946 119.022 119.950 0.030 0.000 2.102 58 F HA -0.155 4.373 4.527 0.002 0.000 0.298 58 F C 2.173 177.952 175.800 -0.035 0.000 1.105 58 F CA 1.832 59.811 58.000 -0.034 0.000 1.239 58 F CB -0.397 38.529 39.000 -0.124 0.000 0.991 58 F HN 0.079 nan 8.300 nan 0.000 0.474 59 F N -0.171 119.930 119.950 0.252 0.000 2.186 59 F HA -0.135 4.393 4.527 0.002 0.000 0.299 59 F C 2.403 178.266 175.800 0.105 0.000 1.090 59 F CA 0.948 59.020 58.000 0.121 0.000 1.307 59 F CB -0.380 38.648 39.000 0.048 0.000 1.019 59 F HN -0.249 nan 8.300 nan 0.000 0.489 60 R N -0.773 119.906 120.500 0.298 0.000 2.115 60 R HA -0.164 4.177 4.340 0.002 0.000 0.230 60 R C 2.076 178.513 176.300 0.228 0.000 1.111 60 R CA 1.428 57.667 56.100 0.233 0.000 0.976 60 R CB -0.535 29.895 30.300 0.216 0.000 0.870 60 R HN 0.263 nan 8.270 nan 0.000 0.445 61 F N 1.029 121.024 119.950 0.075 0.000 2.146 61 F HA -0.096 4.432 4.527 0.002 0.000 0.298 61 F C 1.698 177.549 175.800 0.086 0.000 1.096 61 F CA 1.315 59.346 58.000 0.052 0.000 1.275 61 F CB -0.092 38.847 39.000 -0.101 0.000 1.008 61 F HN -0.114 nan 8.300 nan 0.000 0.480 62 L N -0.862 120.423 121.223 0.104 0.000 2.083 62 L HA -0.269 4.072 4.340 0.002 0.000 0.209 62 L C 2.541 179.451 176.870 0.067 0.000 1.083 62 L CA 1.107 55.870 54.840 -0.129 0.000 0.752 62 L CB -1.002 40.723 42.059 -0.557 0.000 0.899 62 L HN 0.248 nan 8.230 nan 0.000 0.433 63 C N -0.389 119.024 119.300 0.188 0.000 2.432 63 C HA -0.066 4.396 4.460 0.002 0.000 0.280 63 C C 2.706 177.869 174.990 0.288 0.000 1.353 63 C CA 0.304 59.503 59.018 0.302 0.000 1.766 63 C CB -0.612 27.302 27.740 0.289 0.000 1.924 63 C HN 0.428 nan 8.230 nan 0.000 0.509 64 I N -0.923 119.726 120.570 0.133 0.000 2.286 64 I HA -0.180 3.991 4.170 0.002 0.000 0.245 64 I C 2.179 178.256 176.117 -0.066 0.000 1.104 64 I CA 1.623 62.927 61.300 0.006 0.000 1.397 64 I CB -0.325 37.617 38.000 -0.097 0.000 1.072 64 I HN 0.285 nan 8.210 nan 0.000 0.417 65 Y N -0.098 120.105 120.300 -0.163 0.000 2.352 65 Y HA -0.163 4.389 4.550 0.002 0.000 0.292 65 Y C 0.720 176.658 175.900 0.063 0.000 1.136 65 Y CA 1.152 59.180 58.100 -0.120 0.000 1.227 65 Y CB 0.209 38.529 38.460 -0.233 0.000 0.991 65 Y HN 0.096 nan 8.280 nan 0.000 0.545 66 D N -1.699 118.897 120.400 0.326 0.000 2.527 66 D HA -0.007 4.634 4.640 0.002 0.000 0.242 66 D C 0.047 176.558 176.300 0.352 0.000 1.285 66 D CA -0.400 53.810 54.000 0.350 0.000 0.886 66 D CB -0.703 40.330 40.800 0.389 0.000 1.402 66 D HN 0.089 nan 8.370 nan 0.000 0.528 67 F N 1.439 121.469 119.950 0.133 0.000 2.408 67 F HA -0.101 4.427 4.527 0.002 0.000 0.300 67 F C 0.721 176.387 175.800 -0.224 0.000 1.090 67 F CA 1.168 59.145 58.000 -0.039 0.000 1.427 67 F CB 0.200 39.118 39.000 -0.138 0.000 1.070 67 F HN 0.372 nan 8.300 nan 0.000 0.549 68 Y N -1.021 119.275 120.300 -0.007 0.000 2.490 68 Y HA 0.027 4.578 4.550 0.002 0.000 0.281 68 Y C 0.865 176.648 175.900 -0.196 0.000 1.174 68 Y CA -0.080 57.955 58.100 -0.108 0.000 1.295 68 Y CB -0.390 38.052 38.460 -0.030 0.000 1.062 68 Y HN -0.108 nan 8.280 nan 0.000 0.522 69 N N 0.619 119.216 118.700 -0.172 0.000 2.414 69 N HA 0.027 4.768 4.740 0.002 0.000 0.256 69 N C 0.891 176.170 175.510 -0.386 0.000 1.029 69 N CA 0.241 53.054 53.050 -0.394 0.000 0.948 69 N CB 1.518 39.483 38.487 -0.869 0.000 1.102 69 N HN -0.007 nan 8.380 nan 0.000 0.496 70 V N 3.254 122.994 119.914 -0.290 0.000 2.407 70 V HA -0.203 3.918 4.120 0.002 0.000 0.248 70 V C 1.589 177.588 176.094 -0.159 0.000 1.055 70 V CA 1.632 63.806 62.300 -0.210 0.000 1.049 70 V CB -0.312 31.420 31.823 -0.152 0.000 0.662 70 V HN 0.674 nan 8.190 nan 0.000 0.455 71 D N -0.826 119.454 120.400 -0.199 0.000 2.144 71 D HA -0.191 4.451 4.640 0.002 0.000 0.199 71 D C 2.079 178.516 176.300 0.228 0.000 0.984 71 D CA 1.627 55.605 54.000 -0.036 0.000 0.834 71 D CB -0.225 40.463 40.800 -0.185 0.000 0.955 71 D HN 0.594 nan 8.370 nan 0.000 0.465 72 Y N 0.966 121.321 120.300 0.091 0.000 2.114 72 Y HA -0.165 4.386 4.550 0.002 0.000 0.284 72 Y C 2.759 178.629 175.900 -0.050 0.000 1.143 72 Y CA -0.086 58.125 58.100 0.186 0.000 1.135 72 Y CB -0.152 38.412 38.460 0.174 0.000 0.980 72 Y HN -0.100 nan 8.280 nan 0.000 0.499 73 I N -0.033 120.525 120.570 -0.020 0.000 2.208 73 I HA -0.312 3.859 4.170 0.002 0.000 0.245 73 I C 2.237 178.209 176.117 -0.243 0.000 1.097 73 I CA 1.580 62.763 61.300 -0.195 0.000 1.363 73 I CB -0.860 36.951 38.000 -0.316 0.000 1.051 73 I HN 0.394 nan 8.210 nan 0.000 0.413 74 M N 0.317 119.813 119.600 -0.172 0.000 2.175 74 M HA -0.073 4.409 4.480 0.002 0.000 0.264 74 M C 2.405 178.486 176.300 -0.365 0.000 1.063 74 M CA 1.612 56.815 55.300 -0.161 0.000 1.119 74 M CB -1.813 30.781 32.600 -0.009 0.000 1.377 74 M HN 0.267 nan 8.290 nan 0.000 0.415 75 G N 0.174 108.631 108.800 -0.572 0.000 2.421 75 G HA2 -0.175 3.786 3.960 0.002 0.000 0.216 75 G HA3 -0.175 3.786 3.960 0.002 0.000 0.216 75 G C 1.683 175.862 174.900 -1.203 0.000 1.171 75 G CA 0.318 44.580 45.100 -1.397 0.000 0.775 75 G HN 0.373 nan 8.290 nan 0.000 0.543 76 L N 0.506 121.258 121.223 -0.785 0.000 2.027 76 L HA 0.005 4.347 4.340 0.002 0.000 0.206 76 L C 3.290 179.728 176.870 -0.720 0.000 1.074 76 L CA 1.434 55.919 54.840 -0.592 0.000 0.745 76 L CB -0.422 41.398 42.059 -0.398 0.000 0.898 76 L HN 0.328 nan 8.230 nan 0.000 0.433 77 A N -0.153 122.301 122.820 -0.610 0.000 1.940 77 A HA -0.235 4.086 4.320 0.002 0.000 0.219 77 A C 2.391 179.708 177.584 -0.445 0.000 1.176 77 A CA 1.863 53.505 52.037 -0.658 0.000 0.631 77 A CB -0.704 17.626 19.000 -1.116 0.000 0.814 77 A HN 0.564 nan 8.150 nan 0.000 0.446 78 A N -0.255 122.350 122.820 -0.358 0.000 1.897 78 A HA 0.003 4.324 4.320 0.002 0.000 0.215 78 A C 2.112 179.708 177.584 0.021 0.000 1.181 78 A CA 1.300 53.263 52.037 -0.123 0.000 0.620 78 A CB -0.526 18.348 19.000 -0.210 0.000 0.821 78 A HN 0.487 nan 8.150 nan 0.000 0.443 79 I N -1.497 119.041 120.570 -0.053 0.000 2.163 79 I HA -0.326 3.845 4.170 0.002 0.000 0.243 79 I C 2.412 178.601 176.117 0.120 0.000 1.085 79 I CA 1.672 63.021 61.300 0.082 0.000 1.347 79 I CB -0.524 37.498 38.000 0.036 0.000 1.044 79 I HN 0.467 nan 8.210 nan 0.000 0.408 80 Y N 0.380 120.643 120.300 -0.062 0.000 2.274 80 Y HA -0.305 4.246 4.550 0.002 0.000 0.290 80 Y C 2.860 178.664 175.900 -0.160 0.000 1.145 80 Y CA 0.635 58.674 58.100 -0.102 0.000 1.203 80 Y CB -0.195 38.199 38.460 -0.110 0.000 0.984 80 Y HN 0.301 nan 8.280 nan 0.000 0.533 81 Q N 0.844 120.688 119.800 0.073 0.000 2.020 81 Q HA -0.215 4.127 4.340 0.002 0.000 0.202 81 Q C 2.193 178.172 176.000 -0.035 0.000 0.982 81 Q CA 1.670 57.504 55.803 0.052 0.000 0.838 81 Q CB -0.229 28.636 28.738 0.213 0.000 0.899 81 Q HN 0.527 nan 8.270 nan 0.000 0.423 82 I N 0.572 121.169 120.570 0.045 0.000 2.423 82 I HA -0.281 3.890 4.170 0.002 0.000 0.254 82 I C 1.690 177.781 176.117 -0.042 0.000 1.151 82 I CA 1.274 62.592 61.300 0.030 0.000 1.421 82 I CB -0.068 37.967 38.000 0.059 0.000 1.079 82 I HN 0.141 nan 8.210 nan 0.000 0.431 83 K N 0.579 120.932 120.400 -0.078 0.000 2.404 83 K HA 0.072 4.393 4.320 0.002 0.000 0.194 83 K C 0.014 176.457 176.600 -0.262 0.000 1.023 83 K CA 0.095 56.321 56.287 -0.101 0.000 1.094 83 K CB 0.281 32.771 32.500 -0.017 0.000 0.841 83 K HN 0.210 nan 8.250 nan 0.000 0.523 84 E N 0.372 120.246 120.200 -0.543 0.000 2.791 84 E HA -0.252 4.100 4.350 0.002 0.000 0.271 84 E C -0.806 175.273 176.600 -0.868 0.000 1.044 84 E CA 0.427 56.136 56.400 -1.152 0.000 0.814 84 E CB -1.576 27.846 29.700 -0.463 0.000 1.400 84 E HN 0.445 nan 8.360 nan 0.000 0.423 85 Q N -0.207 119.262 119.800 -0.552 0.000 3.006 85 Q HA 0.234 4.575 4.340 0.002 0.000 0.260 85 Q C 0.477 176.347 176.000 -0.217 0.000 1.356 85 Q CA -0.275 55.336 55.803 -0.321 0.000 1.070 85 Q CB -0.029 28.513 28.738 -0.327 0.000 1.507 85 Q HN 0.287 nan 8.270 nan 0.000 0.568 86 F N 0.196 120.156 119.950 0.017 0.000 2.259 86 F HA -0.202 4.327 4.527 0.002 0.000 0.298 86 F C 2.449 178.272 175.800 0.038 0.000 1.088 86 F CA 0.641 58.669 58.000 0.046 0.000 1.358 86 F CB 0.278 39.303 39.000 0.041 0.000 1.040 86 F HN 0.391 nan 8.300 nan 0.000 0.505 87 Q N 0.973 120.881 119.800 0.180 0.000 2.020 87 Q HA -0.218 4.124 4.340 0.002 0.000 0.202 87 Q C 2.076 178.116 176.000 0.066 0.000 0.982 87 Q CA 1.869 57.732 55.803 0.100 0.000 0.838 87 Q CB -0.504 28.265 28.738 0.053 0.000 0.899 87 Q HN 0.436 nan 8.270 nan 0.000 0.423 88 Q N -0.549 119.250 119.800 -0.002 0.000 2.112 88 Q HA -0.210 4.132 4.340 0.002 0.000 0.206 88 Q C 2.019 178.102 176.000 0.139 0.000 0.987 88 Q CA 1.563 57.359 55.803 -0.010 0.000 0.858 88 Q CB -0.376 28.166 28.738 -0.327 0.000 0.905 88 Q HN 0.495 nan 8.270 nan 0.000 0.420 89 A N 1.194 124.102 122.820 0.147 0.000 1.877 89 A HA -0.132 4.189 4.320 0.002 0.000 0.216 89 A C 2.332 179.947 177.584 0.052 0.000 1.186 89 A CA 1.707 53.786 52.037 0.070 0.000 0.620 89 A CB -0.854 18.255 19.000 0.181 0.000 0.822 89 A HN 0.413 nan 8.150 nan 0.000 0.443 90 A N -0.251 122.690 122.820 0.201 0.000 1.969 90 A HA -0.134 4.187 4.320 0.002 0.000 0.218 90 A C 1.729 179.397 177.584 0.141 0.000 1.169 90 A CA 1.845 54.025 52.037 0.238 0.000 0.635 90 A CB -0.560 18.534 19.000 0.157 0.000 0.810 90 A HN 0.455 nan 8.150 nan 0.000 0.445 91 D N 0.209 120.664 120.400 0.093 0.000 2.117 91 D HA -0.123 4.518 4.640 0.002 0.000 0.197 91 D C 1.914 178.252 176.300 0.063 0.000 0.987 91 D CA 1.051 55.096 54.000 0.077 0.000 0.829 91 D CB -0.322 40.524 40.800 0.076 0.000 0.961 91 D HN 0.449 nan 8.370 nan 0.000 0.460 92 L N -0.387 120.843 121.223 0.012 0.000 2.093 92 L HA -0.179 4.162 4.340 0.002 0.000 0.208 92 L C 2.354 179.165 176.870 -0.099 0.000 1.085 92 L CA 0.844 55.636 54.840 -0.080 0.000 0.755 92 L CB -0.436 41.507 42.059 -0.194 0.000 0.904 92 L HN 0.070 nan 8.230 nan 0.000 0.435 93 Y N 0.119 120.434 120.300 0.025 0.000 2.224 93 Y HA -0.222 4.329 4.550 0.002 0.000 0.289 93 Y C 2.659 178.581 175.900 0.038 0.000 1.146 93 Y CA 0.926 59.042 58.100 0.026 0.000 1.182 93 Y CB -0.939 37.543 38.460 0.036 0.000 0.983 93 Y HN 0.126 nan 8.280 nan 0.000 0.524 94 A N -0.413 122.511 122.820 0.172 0.000 1.902 94 A HA -0.141 4.181 4.320 0.002 0.000 0.217 94 A C 2.452 180.113 177.584 0.128 0.000 1.181 94 A CA 1.880 53.997 52.037 0.133 0.000 0.623 94 A CB -1.193 17.857 19.000 0.083 0.000 0.818 94 A HN 0.239 nan 8.150 nan 0.000 0.443 95 V N -0.055 119.895 119.914 0.061 0.000 2.287 95 V HA -0.290 3.832 4.120 0.002 0.000 0.248 95 V C 3.072 179.125 176.094 -0.068 0.000 1.053 95 V CA 2.077 64.366 62.300 -0.018 0.000 1.027 95 V CB -1.337 30.428 31.823 -0.097 0.000 0.646 95 V HN 0.624 nan 8.190 nan 0.000 0.447 96 A N -0.574 122.217 122.820 -0.048 0.000 1.908 96 A HA -0.262 4.059 4.320 0.002 0.000 0.218 96 A C 2.136 179.713 177.584 -0.012 0.000 1.181 96 A CA 2.108 54.114 52.037 -0.051 0.000 0.627 96 A CB -0.799 18.219 19.000 0.030 0.000 0.818 96 A HN 0.536 nan 8.150 nan 0.000 0.445 97 F N 0.943 120.857 119.950 -0.060 0.000 2.091 97 F HA -0.189 4.339 4.527 0.002 0.000 0.299 97 F C 2.469 178.207 175.800 -0.103 0.000 1.103 97 F CA 1.717 59.651 58.000 -0.110 0.000 1.228 97 F CB -0.214 38.709 39.000 -0.127 0.000 0.984 97 F HN 0.245 nan 8.300 nan 0.000 0.477 98 A N -0.048 122.725 122.820 -0.078 0.000 2.014 98 A HA -0.021 4.300 4.320 0.002 0.000 0.218 98 A C 2.186 179.681 177.584 -0.147 0.000 1.163 98 A CA 1.238 53.205 52.037 -0.118 0.000 0.652 98 A CB -0.870 18.146 19.000 0.027 0.000 0.808 98 A HN 0.510 nan 8.150 nan 0.000 0.449 99 L N -1.432 119.705 121.223 -0.143 0.000 2.131 99 L HA 0.026 4.367 4.340 0.002 0.000 0.206 99 L C 2.095 178.876 176.870 -0.149 0.000 1.087 99 L CA 1.069 55.842 54.840 -0.112 0.000 0.767 99 L CB -0.169 41.803 42.059 -0.144 0.000 0.917 99 L HN 0.490 nan 8.230 nan 0.000 0.441 100 G N -0.888 107.778 108.800 -0.223 0.000 3.899 100 G HA2 0.044 4.005 3.960 0.002 0.000 0.293 100 G HA3 0.044 4.005 3.960 0.002 0.000 0.293 100 G C 0.284 175.048 174.900 -0.227 0.000 1.054 100 G CA -0.333 44.655 45.100 -0.186 0.000 0.846 100 G HN -0.120 nan 8.290 nan 0.000 0.525 101 K N 1.457 121.687 120.400 -0.282 0.000 2.245 101 K HA 0.080 4.401 4.320 0.002 0.000 0.281 101 K C 0.533 177.003 176.600 -0.218 0.000 1.079 101 K CA 0.667 56.730 56.287 -0.373 0.000 1.000 101 K CB 0.173 32.382 32.500 -0.485 0.000 1.038 101 K HN 0.724 nan 8.250 nan 0.000 0.430 102 N N 0.040 118.622 118.700 -0.197 0.000 2.629 102 N HA -0.121 4.620 4.740 0.002 0.000 0.378 102 N C -0.707 174.807 175.510 0.007 0.000 0.561 102 N CA -0.582 52.446 53.050 -0.036 0.000 1.801 102 N CB -0.096 38.388 38.487 -0.006 0.000 1.139 102 N HN 0.145 nan 8.380 nan 0.000 1.927 103 D N -0.191 120.214 120.400 0.009 0.000 2.703 103 D HA -0.123 4.518 4.640 0.002 0.000 0.225 103 D C -0.476 175.838 176.300 0.023 0.000 1.119 103 D CA 0.884 54.926 54.000 0.070 0.000 0.845 103 D CB 0.232 41.054 40.800 0.038 0.000 1.182 103 D HN 0.469 nan 8.370 nan 0.000 0.493 104 Y N 1.402 121.778 120.300 0.128 0.000 2.458 104 Y HA 0.010 4.561 4.550 0.002 0.000 0.256 104 Y C 2.309 178.259 175.900 0.083 0.000 1.159 104 Y CA -0.081 58.101 58.100 0.137 0.000 1.261 104 Y CB 0.587 39.112 38.460 0.110 0.000 1.119 104 Y HN 0.368 nan 8.280 nan 0.000 0.524 105 T N 1.913 116.554 114.554 0.145 0.000 2.624 105 T HA -0.182 4.169 4.350 0.002 0.000 0.268 105 T C -0.479 174.236 174.700 0.024 0.000 1.041 105 T CA 1.967 64.114 62.100 0.078 0.000 1.159 105 T CB -1.229 67.712 68.868 0.122 0.000 0.863 105 T HN 0.266 nan 8.240 nan 0.000 0.434 106 P HA 0.040 nan 4.420 nan 0.000 0.220 106 P C 1.523 178.733 177.300 -0.151 0.000 1.148 106 P CA 0.706 63.817 63.100 0.019 0.000 0.803 106 P CB -0.225 31.619 31.700 0.240 0.000 0.782 107 V N -0.562 119.292 119.914 -0.100 0.000 2.453 107 V HA -0.179 3.943 4.120 0.002 0.000 0.247 107 V C 2.391 178.361 176.094 -0.206 0.000 1.048 107 V CA 1.433 63.628 62.300 -0.174 0.000 1.049 107 V CB -1.381 30.382 31.823 -0.100 0.000 0.672 107 V HN -0.003 nan 8.190 nan 0.000 0.457 108 F N 0.610 120.403 119.950 -0.261 0.000 2.113 108 F HA -0.196 4.333 4.527 0.002 0.000 0.297 108 F C 2.587 178.136 175.800 -0.420 0.000 1.103 108 F CA 1.922 59.742 58.000 -0.299 0.000 1.248 108 F CB -0.349 38.497 39.000 -0.256 0.000 0.999 108 F HN 0.213 nan 8.300 nan 0.000 0.475 109 H N -0.265 118.421 119.070 -0.640 0.000 2.457 109 H HA -0.078 4.480 4.556 0.002 0.000 0.294 109 H C 2.239 177.130 175.328 -0.729 0.000 1.064 109 H CA 1.727 57.249 56.048 -0.877 0.000 1.330 109 H CB -0.887 28.157 29.762 -1.196 0.000 1.395 109 H HN 0.306 nan 8.280 nan 0.000 0.541 110 T N -0.196 114.059 114.554 -0.500 0.000 2.777 110 T HA -0.093 4.259 4.350 0.002 0.000 0.266 110 T C 2.351 176.810 174.700 -0.402 0.000 1.040 110 T CA 1.117 63.052 62.100 -0.276 0.000 1.141 110 T CB -0.566 68.184 68.868 -0.196 0.000 0.868 110 T HN 0.536 nan 8.240 nan 0.000 0.444 111 G N 1.193 109.566 108.800 -0.713 0.000 2.446 111 G HA2 -0.271 3.691 3.960 0.002 0.000 0.217 111 G HA3 -0.271 3.691 3.960 0.002 0.000 0.217 111 G C 1.493 176.016 174.900 -0.628 0.000 1.168 111 G CA 0.778 45.217 45.100 -1.102 0.000 0.771 111 G HN 0.483 nan 8.290 nan 0.000 0.551 112 Q N -0.533 118.932 119.800 -0.559 0.000 2.077 112 Q HA -0.169 4.173 4.340 0.002 0.000 0.206 112 Q C 2.839 178.721 176.000 -0.196 0.000 0.989 112 Q CA 1.717 57.342 55.803 -0.298 0.000 0.853 112 Q CB -0.434 28.103 28.738 -0.334 0.000 0.907 112 Q HN 0.561 nan 8.270 nan 0.000 0.418 113 C N 0.635 119.850 119.300 -0.142 0.000 2.432 113 C HA -0.123 4.339 4.460 0.002 0.000 0.277 113 C C 2.610 177.505 174.990 -0.158 0.000 1.249 113 C CA 0.449 59.431 59.018 -0.060 0.000 1.725 113 C CB -0.821 27.026 27.740 0.178 0.000 2.028 113 C HN 0.515 nan 8.230 nan 0.000 0.477 114 Q N 0.257 119.968 119.800 -0.148 0.000 2.124 114 Q HA -0.126 4.216 4.340 0.002 0.000 0.202 114 Q C 2.217 178.145 176.000 -0.120 0.000 0.977 114 Q CA 1.044 56.773 55.803 -0.123 0.000 0.850 114 Q CB -0.793 27.860 28.738 -0.143 0.000 0.901 114 Q HN 0.567 nan 8.270 nan 0.000 0.429 115 L N 0.914 122.068 121.223 -0.115 0.000 1.990 115 L HA -0.206 4.135 4.340 0.002 0.000 0.213 115 L C 2.195 178.980 176.870 -0.143 0.000 1.072 115 L CA 1.895 56.702 54.840 -0.056 0.000 0.755 115 L CB -0.496 41.588 42.059 0.042 0.000 0.889 115 L HN 0.036 nan 8.230 nan 0.000 0.432 116 R N -1.254 119.054 120.500 -0.321 0.000 2.280 116 R HA 0.069 4.410 4.340 0.002 0.000 0.207 116 R C 1.586 177.685 176.300 -0.335 0.000 1.043 116 R CA 0.538 56.328 56.100 -0.517 0.000 1.006 116 R CB -0.229 29.239 30.300 -1.386 0.000 0.885 116 R HN 0.357 nan 8.270 nan 0.000 0.467 117 L N 0.516 121.619 121.223 -0.200 0.000 2.653 117 L HA 0.176 4.517 4.340 0.002 0.000 0.232 117 L C -0.138 176.705 176.870 -0.044 0.000 1.169 117 L CA 0.026 54.825 54.840 -0.069 0.000 0.951 117 L CB -0.097 41.950 42.059 -0.020 0.000 1.181 117 L HN 0.079 nan 8.230 nan 0.000 0.460 118 K N -0.043 120.324 120.400 -0.055 0.000 3.096 118 K HA -0.203 4.118 4.320 0.002 0.000 0.266 118 K C 0.205 176.793 176.600 -0.021 0.000 1.043 118 K CA 0.571 56.841 56.287 -0.028 0.000 0.758 118 K CB -1.644 30.849 32.500 -0.013 0.000 1.260 118 K HN 0.376 nan 8.250 nan 0.000 0.481 119 A N -0.095 122.708 122.820 -0.029 0.000 3.258 119 A HA 0.364 4.686 4.320 0.002 0.000 0.318 119 A C -1.461 176.113 177.584 -0.017 0.000 0.990 119 A CA -0.968 51.056 52.037 -0.022 0.000 0.885 119 A CB 0.486 19.470 19.000 -0.028 0.000 1.090 119 A HN 0.014 nan 8.150 nan 0.000 0.479 120 P HA -0.166 nan 4.420 nan 0.000 0.218 120 P C 1.579 178.900 177.300 0.034 0.000 1.149 120 P CA 0.579 63.699 63.100 0.033 0.000 0.817 120 P CB 0.226 31.949 31.700 0.038 0.000 0.785 121 L N 0.491 121.723 121.223 0.016 0.000 1.990 121 L HA -0.178 4.163 4.340 0.002 0.000 0.213 121 L C 2.454 179.319 176.870 -0.008 0.000 1.072 121 L CA 2.174 57.020 54.840 0.010 0.000 0.755 121 L CB -1.459 40.601 42.059 0.003 0.000 0.889 121 L HN 0.063 nan 8.230 nan 0.000 0.432 122 K N -0.842 119.540 120.400 -0.031 0.000 2.026 122 K HA -0.154 4.167 4.320 0.002 0.000 0.208 122 K C 2.081 178.613 176.600 -0.113 0.000 1.048 122 K CA 1.404 57.652 56.287 -0.066 0.000 0.929 122 K CB -0.203 32.254 32.500 -0.072 0.000 0.713 122 K HN 0.325 nan 8.250 nan 0.000 0.439 123 A N 2.186 124.943 122.820 -0.105 0.000 1.892 123 A HA -0.280 4.042 4.320 0.002 0.000 0.218 123 A C 2.101 179.619 177.584 -0.110 0.000 1.188 123 A CA 2.070 53.996 52.037 -0.185 0.000 0.631 123 A CB -0.538 18.464 19.000 0.003 0.000 0.822 123 A HN 0.311 nan 8.150 nan 0.000 0.447 124 K N -0.015 120.439 120.400 0.090 0.000 2.020 124 K HA -0.250 4.072 4.320 0.002 0.000 0.212 124 K C 1.893 178.547 176.600 0.089 0.000 1.050 124 K CA 1.988 58.378 56.287 0.172 0.000 0.929 124 K CB -0.324 32.244 32.500 0.113 0.000 0.714 124 K HN 0.642 nan 8.250 nan 0.000 0.443 125 E N 0.165 120.367 120.200 0.004 0.000 2.097 125 E HA -0.244 4.108 4.350 0.002 0.000 0.196 125 E C 2.314 178.878 176.600 -0.061 0.000 1.000 125 E CA 1.521 57.909 56.400 -0.019 0.000 0.804 125 E CB -0.335 29.341 29.700 -0.040 0.000 0.740 125 E HN 0.441 nan 8.360 nan 0.000 0.454 126 C N 0.444 119.630 119.300 -0.189 0.000 2.413 126 C HA -0.160 4.301 4.460 0.002 0.000 0.278 126 C C 2.456 177.347 174.990 -0.165 0.000 1.224 126 C CA 0.773 59.616 59.018 -0.291 0.000 1.732 126 C CB -1.210 26.179 27.740 -0.585 0.000 2.050 126 C HN 0.368 nan 8.230 nan 0.000 0.463 127 F N 0.769 120.722 119.950 0.005 0.000 2.186 127 F HA -0.135 4.394 4.527 0.002 0.000 0.299 127 F C 2.490 178.320 175.800 0.050 0.000 1.090 127 F CA 1.506 59.539 58.000 0.056 0.000 1.307 127 F CB -0.534 38.510 39.000 0.074 0.000 1.019 127 F HN 0.305 nan 8.300 nan 0.000 0.489 128 E N 0.369 120.697 120.200 0.213 0.000 2.038 128 E HA -0.218 4.133 4.350 0.002 0.000 0.195 128 E C 2.135 178.790 176.600 0.092 0.000 1.000 128 E CA 1.064 57.537 56.400 0.122 0.000 0.803 128 E CB -0.195 29.558 29.700 0.088 0.000 0.750 128 E HN 0.127 nan 8.360 nan 0.000 0.448 129 L N 0.271 121.547 121.223 0.089 0.000 1.997 129 L HA -0.239 4.102 4.340 0.002 0.000 0.216 129 L C 2.377 179.276 176.870 0.049 0.000 1.074 129 L CA 1.431 56.344 54.840 0.122 0.000 0.763 129 L CB -1.201 40.903 42.059 0.075 0.000 0.890 129 L HN 0.106 nan 8.230 nan 0.000 0.434 130 V N -0.541 119.413 119.914 0.067 0.000 2.332 130 V HA -0.319 3.803 4.120 0.002 0.000 0.248 130 V C 2.450 178.519 176.094 -0.042 0.000 1.055 130 V CA 1.931 64.247 62.300 0.027 0.000 1.038 130 V CB -0.469 31.468 31.823 0.190 0.000 0.651 130 V HN 0.333 nan 8.190 nan 0.000 0.450 131 I N 0.355 120.936 120.570 0.020 0.000 2.179 131 I HA -0.268 3.903 4.170 0.002 0.000 0.242 131 I C 2.854 178.916 176.117 -0.092 0.000 1.088 131 I CA 1.632 62.922 61.300 -0.016 0.000 1.357 131 I CB -0.464 37.548 38.000 0.021 0.000 1.051 131 I HN 0.440 nan 8.210 nan 0.000 0.409 132 Q N 0.035 119.762 119.800 -0.123 0.000 2.119 132 Q HA -0.218 4.123 4.340 0.002 0.000 0.201 132 Q C 1.574 177.281 176.000 -0.488 0.000 0.972 132 Q CA 1.815 57.427 55.803 -0.319 0.000 0.847 132 Q CB -0.512 27.961 28.738 -0.441 0.000 0.903 132 Q HN 0.632 nan 8.270 nan 0.000 0.433 133 H N -0.147 118.711 119.070 -0.353 0.000 2.729 133 H HA 0.256 4.813 4.556 0.002 0.000 0.263 133 H C 0.418 175.492 175.328 -0.424 0.000 0.961 133 H CA 0.132 55.897 56.048 -0.471 0.000 1.217 133 H CB 0.678 29.946 29.762 -0.824 0.000 1.447 133 H HN 0.028 nan 8.280 nan 0.000 0.496 134 S N 1.349 116.885 115.700 -0.273 0.000 2.572 134 S HA -0.011 4.461 4.470 0.002 0.000 0.279 134 S C 1.062 175.638 174.600 -0.039 0.000 1.341 134 S CA -0.292 57.858 58.200 -0.084 0.000 1.043 134 S CB 0.269 63.457 63.200 -0.020 0.000 0.887 134 S HN 0.706 nan 8.310 nan 0.000 0.516 135 N N 1.913 120.618 118.700 0.010 0.000 2.187 135 N HA 0.107 4.848 4.740 0.002 0.000 0.212 135 N C -0.700 174.812 175.510 0.003 0.000 1.152 135 N CA -0.366 52.685 53.050 0.000 0.000 0.872 135 N CB 0.201 38.694 38.487 0.010 0.000 1.025 135 N HN 0.390 nan 8.380 nan 0.000 0.514 136 D N 1.601 122.005 120.400 0.006 0.000 2.352 136 D HA 0.025 4.667 4.640 0.002 0.000 0.245 136 D C 0.685 176.966 176.300 -0.030 0.000 1.224 136 D CA -0.028 53.968 54.000 -0.007 0.000 0.879 136 D CB 0.844 41.642 40.800 -0.004 0.000 1.057 136 D HN 0.337 nan 8.370 nan 0.000 0.491 137 E N 3.512 123.696 120.200 -0.025 0.000 2.033 137 E HA -0.250 4.101 4.350 0.002 0.000 0.199 137 E C 1.578 178.151 176.600 -0.045 0.000 1.011 137 E CA 0.734 57.116 56.400 -0.030 0.000 0.815 137 E CB 0.010 29.698 29.700 -0.020 0.000 0.755 137 E HN 0.376 nan 8.360 nan 0.000 0.451 138 K N 0.533 120.905 120.400 -0.048 0.000 2.074 138 K HA -0.187 4.135 4.320 0.002 0.000 0.209 138 K C 2.241 178.766 176.600 -0.124 0.000 1.048 138 K CA 1.068 57.316 56.287 -0.064 0.000 0.926 138 K CB -0.228 32.242 32.500 -0.049 0.000 0.713 138 K HN 0.089 nan 8.250 nan 0.000 0.444 139 L N 1.665 122.795 121.223 -0.155 0.000 2.109 139 L HA -0.119 4.222 4.340 0.002 0.000 0.207 139 L C 1.984 178.724 176.870 -0.217 0.000 1.086 139 L CA 1.666 56.336 54.840 -0.284 0.000 0.760 139 L CB -0.204 41.718 42.059 -0.228 0.000 0.910 139 L HN 0.012 nan 8.230 nan 0.000 0.437 140 K N -0.534 119.802 120.400 -0.106 0.000 2.097 140 K HA -0.148 4.173 4.320 0.002 0.000 0.206 140 K C 1.970 178.543 176.600 -0.044 0.000 1.049 140 K CA 1.234 57.487 56.287 -0.055 0.000 0.933 140 K CB -0.250 32.224 32.500 -0.042 0.000 0.717 140 K HN 0.279 nan 8.250 nan 0.000 0.442 141 I N 1.944 122.480 120.570 -0.057 0.000 2.113 141 I HA -0.248 3.923 4.170 0.002 0.000 0.238 141 I C 2.040 178.141 176.117 -0.028 0.000 1.070 141 I CA 1.528 62.804 61.300 -0.040 0.000 1.332 141 I CB -1.026 36.950 38.000 -0.040 0.000 1.044 141 I HN 0.123 nan 8.210 nan 0.000 0.402 142 K N 0.857 121.225 120.400 -0.054 0.000 2.074 142 K HA -0.180 4.141 4.320 0.002 0.000 0.209 142 K C 2.168 178.870 176.600 0.171 0.000 1.048 142 K CA 1.858 58.164 56.287 0.032 0.000 0.926 142 K CB -0.293 32.121 32.500 -0.143 0.000 0.713 142 K HN 0.353 nan 8.250 nan 0.000 0.444 143 A N 1.933 124.795 122.820 0.069 0.000 1.897 143 A HA -0.201 4.120 4.320 0.002 0.000 0.215 143 A C 2.166 179.781 177.584 0.051 0.000 1.181 143 A CA 1.302 53.452 52.037 0.189 0.000 0.620 143 A CB -0.494 18.656 19.000 0.250 0.000 0.821 143 A HN 0.453 nan 8.150 nan 0.000 0.443 144 Q N -0.354 119.465 119.800 0.031 0.000 2.170 144 Q HA -0.127 4.215 4.340 0.002 0.000 0.203 144 Q C 2.030 178.007 176.000 -0.039 0.000 0.976 144 Q CA 1.797 57.600 55.803 0.000 0.000 0.858 144 Q CB -0.553 28.183 28.738 -0.003 0.000 0.907 144 Q HN 0.477 nan 8.270 nan 0.000 0.433 145 S N 0.680 116.354 115.700 -0.043 0.000 2.356 145 S HA -0.126 4.345 4.470 0.002 0.000 0.223 145 S C 1.631 176.114 174.600 -0.195 0.000 1.032 145 S CA 1.224 59.361 58.200 -0.106 0.000 1.005 145 S CB -0.439 62.692 63.200 -0.116 0.000 0.867 145 S HN 0.421 nan 8.310 nan 0.000 0.449 146 Y N 1.234 121.338 120.300 -0.327 0.000 2.181 146 Y HA -0.110 4.441 4.550 0.002 0.000 0.288 146 Y C 2.297 177.944 175.900 -0.422 0.000 1.146 146 Y CA 0.902 58.683 58.100 -0.531 0.000 1.164 146 Y CB -0.568 37.076 38.460 -1.361 0.000 0.982 146 Y HN 0.164 nan 8.280 nan 0.000 0.515 147 L N 0.460 121.560 121.223 -0.204 0.000 1.989 147 L HA -0.247 4.095 4.340 0.002 0.000 0.211 147 L C 1.991 178.849 176.870 -0.019 0.000 1.071 147 L CA 2.308 57.128 54.840 -0.034 0.000 0.749 147 L CB -1.028 41.051 42.059 0.033 0.000 0.890 147 L HN 0.198 nan 8.230 nan 0.000 0.431 148 D N -0.686 119.688 120.400 -0.043 0.000 2.123 148 D HA -0.203 4.439 4.640 0.002 0.000 0.196 148 D C 2.057 178.330 176.300 -0.045 0.000 0.992 148 D CA 1.459 55.437 54.000 -0.038 0.000 0.833 148 D CB -0.089 40.684 40.800 -0.045 0.000 0.954 148 D HN 0.458 nan 8.370 nan 0.000 0.455 149 A N 0.168 122.941 122.820 -0.078 0.000 2.070 149 A HA -0.043 4.279 4.320 0.002 0.000 0.220 149 A C 2.193 179.755 177.584 -0.037 0.000 1.159 149 A CA 1.351 53.341 52.037 -0.079 0.000 0.656 149 A CB -0.795 18.117 19.000 -0.147 0.000 0.800 149 A HN 0.571 nan 8.150 nan 0.000 0.453 150 I N -4.236 116.330 120.570 -0.007 0.000 4.018 150 I HA 0.155 4.326 4.170 0.002 0.000 0.337 150 I C 0.140 176.274 176.117 0.027 0.000 1.327 150 I CA -0.590 60.725 61.300 0.025 0.000 1.100 150 I CB -0.208 37.837 38.000 0.076 0.000 1.025 150 I HN -0.009 nan 8.210 nan 0.000 0.396 151 Q N 0.000 119.810 119.800 0.016 0.000 2.315 151 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 151 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 151 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481