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 1ocu_1_A DATA FIRST_RESID 28 DATA SEQUENCE IYAEPENFLE IEVHNPKTHI PNGMDSKGMF TDYEIICRTN LPSFHKRVSK DATA SEQUENCE VRRRYSDFEF FRKXLIKEIS MLNHPKVMVP HLPGKILLSN RFSNEVIEER DATA SEQUENCE RQGLNTWMQS VAGHPLLQSG SKVLVRFIEA EKFV 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.210 176.117 0.155 0.000 1.063 28 I CA 0.000 61.357 61.300 0.094 0.000 1.566 28 I CB 0.000 38.038 38.000 0.063 0.000 1.214 29 Y N 7.216 127.526 120.300 0.018 0.000 2.331 29 Y HA 0.891 5.441 4.550 -0.000 0.000 0.334 29 Y C -0.528 175.389 175.900 0.030 0.000 0.960 29 Y CA -0.728 57.383 58.100 0.018 0.000 1.130 29 Y CB 1.728 40.193 38.460 0.009 0.000 1.164 29 Y HN 0.715 nan 8.280 nan 0.000 0.458 30 A N 4.897 127.463 122.820 -0.422 0.000 2.301 30 A HA 0.531 4.851 4.320 -0.000 0.000 0.298 30 A C -0.552 176.605 177.584 -0.712 0.000 1.185 30 A CA -0.756 51.036 52.037 -0.409 0.000 0.830 30 A CB 0.091 18.988 19.000 -0.172 0.000 1.112 30 A HN 0.793 nan 8.150 nan 0.000 0.508 31 E N 3.431 123.375 120.200 -0.427 0.000 2.351 31 E HA 0.214 4.564 4.350 -0.000 0.000 0.266 31 E C -1.823 174.694 176.600 -0.138 0.000 1.031 31 E CA -1.212 55.013 56.400 -0.292 0.000 0.911 31 E CB 0.194 29.884 29.700 -0.017 0.000 0.986 31 E HN 0.410 nan 8.360 nan 0.000 0.446 32 P HA -0.149 nan 4.420 nan 0.000 0.219 32 P C -0.380 176.923 177.300 0.005 0.000 1.146 32 P CA 1.095 64.179 63.100 -0.027 0.000 0.808 32 P CB 0.394 32.106 31.700 0.021 0.000 0.779 33 E N -0.327 119.890 120.200 0.029 0.000 2.242 33 E HA 0.209 4.559 4.350 -0.000 0.000 0.275 33 E C -0.220 176.442 176.600 0.103 0.000 1.002 33 E CA -0.693 55.738 56.400 0.051 0.000 0.841 33 E CB 0.714 30.444 29.700 0.050 0.000 1.109 33 E HN 0.144 nan 8.360 nan 0.000 0.394 34 N N 1.666 120.399 118.700 0.054 0.000 2.508 34 N HA 0.280 5.020 4.740 -0.000 0.000 0.264 34 N C -0.939 174.630 175.510 0.098 0.000 1.216 34 N CA 0.139 53.194 53.050 0.008 0.000 0.943 34 N CB 0.435 38.899 38.487 -0.038 0.000 1.113 34 N HN 0.263 nan 8.380 nan 0.000 0.447 35 F N 0.108 120.003 119.950 -0.092 0.000 2.693 35 F HA 0.657 5.184 4.527 -0.000 0.000 0.309 35 F C -1.962 173.751 175.800 -0.145 0.000 1.129 35 F CA -1.181 56.759 58.000 -0.100 0.000 0.948 35 F CB 1.250 40.197 39.000 -0.087 0.000 1.315 35 F HN 0.263 nan 8.300 nan 0.000 0.447 36 L N 2.136 123.383 121.223 0.042 0.000 2.639 36 L HA 0.516 4.856 4.340 -0.000 0.000 0.264 36 L C -1.818 175.075 176.870 0.037 0.000 0.948 36 L CA -0.141 54.631 54.840 -0.113 0.000 0.912 36 L CB 2.019 43.928 42.059 -0.251 0.000 1.294 36 L HN 0.865 nan 8.230 nan 0.000 0.412 37 E N 5.529 125.773 120.200 0.075 0.000 2.171 37 E HA 0.617 4.967 4.350 -0.000 0.000 0.271 37 E C -1.216 175.387 176.600 0.005 0.000 0.916 37 E CA -0.509 55.922 56.400 0.052 0.000 0.774 37 E CB 3.175 32.919 29.700 0.074 0.000 1.128 37 E HN 0.498 nan 8.360 nan 0.000 0.403 38 I N 1.764 122.338 120.570 0.007 0.000 2.722 38 I HA 0.360 4.530 4.170 -0.000 0.000 0.295 38 I C -1.548 174.583 176.117 0.024 0.000 1.161 38 I CA -0.370 60.939 61.300 0.015 0.000 1.032 38 I CB 1.792 39.813 38.000 0.034 0.000 1.244 38 I HN 0.591 nan 8.210 nan 0.000 0.421 39 E N 5.505 125.715 120.200 0.017 0.000 2.390 39 E HA 0.580 4.929 4.350 -0.000 0.000 0.277 39 E C -2.042 174.596 176.600 0.063 0.000 0.939 39 E CA -0.686 55.720 56.400 0.010 0.000 0.769 39 E CB 2.714 32.359 29.700 -0.092 0.000 1.251 39 E HN 0.367 nan 8.360 nan 0.000 0.450 40 V N 4.563 124.557 119.914 0.133 0.000 2.378 40 V HA 0.488 4.608 4.120 -0.000 0.000 0.288 40 V C -0.367 175.921 176.094 0.324 0.000 1.016 40 V CA -0.289 62.163 62.300 0.252 0.000 0.840 40 V CB 0.881 32.855 31.823 0.251 0.000 0.994 40 V HN 0.818 nan 8.190 nan 0.000 0.431 41 H N 2.009 121.202 119.070 0.205 0.000 3.234 41 H HA 0.445 5.001 4.556 -0.000 0.000 0.280 41 H C 0.266 175.705 175.328 0.185 0.000 1.601 41 H CA -0.470 55.689 56.048 0.185 0.000 1.198 41 H CB 0.968 30.803 29.762 0.121 0.000 1.840 41 H HN 0.428 nan 8.280 nan 0.000 0.681 42 N N 1.596 120.130 118.700 -0.277 0.000 2.696 42 N HA -0.118 4.622 4.740 -0.000 0.000 0.256 42 N C -2.424 173.014 175.510 -0.121 0.000 1.031 42 N CA 0.046 52.890 53.050 -0.343 0.000 0.730 42 N CB -0.235 37.882 38.487 -0.617 0.000 0.894 42 N HN 0.483 nan 8.380 nan 0.000 0.544 43 P HA 0.128 nan 4.420 nan 0.000 0.271 43 P C -0.934 176.222 177.300 -0.242 0.000 1.218 43 P CA 0.569 63.522 63.100 -0.245 0.000 0.780 43 P CB 0.883 32.444 31.700 -0.232 0.000 0.901 44 K N 0.936 121.147 120.400 -0.316 0.000 2.525 44 K HA 0.435 4.755 4.320 -0.000 0.000 0.254 44 K C -0.740 175.494 176.600 -0.609 0.000 0.934 44 K CA -0.570 55.485 56.287 -0.388 0.000 0.802 44 K CB 2.159 34.460 32.500 -0.333 0.000 1.295 44 K HN 0.285 nan 8.250 nan 0.000 0.433 45 T N 2.583 116.771 114.554 -0.610 0.000 2.794 45 T HA 0.365 4.715 4.350 -0.000 0.000 0.280 45 T C -0.677 173.527 174.700 -0.826 0.000 0.987 45 T CA -0.667 61.072 62.100 -0.602 0.000 0.993 45 T CB 0.414 69.078 68.868 -0.339 0.000 0.939 45 T HN 0.377 nan 8.240 nan 0.000 0.449 46 H N 1.972 120.708 119.070 -0.557 0.000 2.621 46 H HA 0.445 5.001 4.556 -0.000 0.000 0.360 46 H C -0.578 174.517 175.328 -0.389 0.000 1.163 46 H CA -1.031 54.717 56.048 -0.500 0.000 1.194 46 H CB 1.774 31.132 29.762 -0.673 0.000 1.649 46 H HN 0.319 nan 8.280 nan 0.000 0.532 47 I N 3.548 124.060 120.570 -0.097 0.000 2.460 47 I HA 0.133 4.303 4.170 -0.000 0.000 0.277 47 I C -1.682 174.444 176.117 0.014 0.000 1.057 47 I CA -2.193 59.071 61.300 -0.060 0.000 1.179 47 I CB 0.800 38.757 38.000 -0.072 0.000 1.329 47 I HN 0.299 nan 8.210 nan 0.000 0.478 48 P HA -0.246 nan 4.420 nan 0.000 0.216 48 P C 1.054 178.395 177.300 0.067 0.000 1.151 48 P CA 1.893 65.069 63.100 0.128 0.000 0.953 48 P CB 0.077 31.887 31.700 0.184 0.000 0.789 49 N N -2.043 116.686 118.700 0.049 0.000 2.461 49 N HA 0.090 4.830 4.740 -0.000 0.000 0.188 49 N C 1.202 176.722 175.510 0.015 0.000 1.134 49 N CA 0.944 54.011 53.050 0.029 0.000 0.878 49 N CB -0.957 37.545 38.487 0.025 0.000 0.972 49 N HN 0.276 nan 8.380 nan 0.000 0.456 50 G N -0.534 108.272 108.800 0.010 0.000 2.189 50 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.267 50 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.267 50 G C 0.726 175.620 174.900 -0.011 0.000 0.975 50 G CA 1.078 46.176 45.100 -0.004 0.000 0.644 50 G HN 0.443 nan 8.290 nan 0.000 0.537 51 M N -0.258 119.337 119.600 -0.007 0.000 2.879 51 M HA 0.266 4.746 4.480 -0.000 0.000 0.241 51 M C 0.633 176.925 176.300 -0.014 0.000 1.523 51 M CA 0.971 56.266 55.300 -0.010 0.000 1.195 51 M CB 0.362 32.961 32.600 -0.003 0.000 1.277 51 M HN 0.352 nan 8.290 nan 0.000 0.557 52 D N -0.569 119.826 120.400 -0.009 0.000 2.523 52 D HA 0.208 4.848 4.640 -0.000 0.000 0.236 52 D C 0.090 176.381 176.300 -0.015 0.000 1.094 52 D CA -0.262 53.730 54.000 -0.012 0.000 0.942 52 D CB 1.182 41.981 40.800 -0.002 0.000 1.447 52 D HN 0.087 nan 8.370 nan 0.000 0.479 53 S N -0.643 115.043 115.700 -0.022 0.000 2.584 53 S HA -0.144 4.326 4.470 -0.000 0.000 0.240 53 S C 0.830 175.437 174.600 0.012 0.000 0.975 53 S CA 0.134 58.315 58.200 -0.032 0.000 0.949 53 S CB -0.471 62.706 63.200 -0.039 0.000 0.761 53 S HN 0.479 nan 8.310 nan 0.000 0.536 54 K N 1.380 121.797 120.400 0.029 0.000 2.436 54 K HA 0.293 4.613 4.320 -0.000 0.000 0.282 54 K C 1.212 177.863 176.600 0.086 0.000 1.044 54 K CA 0.850 57.169 56.287 0.054 0.000 1.028 54 K CB -0.495 32.031 32.500 0.043 0.000 0.919 54 K HN 0.408 nan 8.250 nan 0.000 0.474 55 G N 3.985 112.858 108.800 0.121 0.000 2.162 55 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 55 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 55 G C 0.186 175.267 174.900 0.302 0.000 0.976 55 G CA 0.343 45.553 45.100 0.184 0.000 0.655 55 G HN 0.702 nan 8.290 nan 0.000 0.533 56 M N 0.401 120.113 119.600 0.187 0.000 2.261 56 M HA 0.464 4.944 4.480 -0.000 0.000 0.350 56 M C 0.326 176.832 176.300 0.342 0.000 1.343 56 M CA 0.550 55.894 55.300 0.073 0.000 1.003 56 M CB -0.110 32.358 32.600 -0.219 0.000 1.848 56 M HN 0.824 nan 8.290 nan 0.000 0.456 57 F N 1.526 121.567 119.950 0.151 0.000 2.713 57 F HA 0.689 5.216 4.527 -0.000 0.000 0.311 57 F C -1.649 174.351 175.800 0.334 0.000 1.141 57 F CA -0.961 57.260 58.000 0.368 0.000 0.939 57 F CB 1.141 40.309 39.000 0.279 0.000 1.325 57 F HN 0.368 nan 8.300 nan 0.000 0.453 58 T N 1.837 116.705 114.554 0.522 0.000 2.823 58 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 58 T C -1.399 173.503 174.700 0.336 0.000 0.998 58 T CA -0.474 61.749 62.100 0.205 0.000 0.994 58 T CB 1.423 70.374 68.868 0.139 0.000 0.960 58 T HN 0.783 nan 8.240 nan 0.000 0.448 59 D N 0.464 120.938 120.400 0.124 0.000 2.523 59 D HA 0.515 5.155 4.640 -0.000 0.000 0.236 59 D C -1.434 174.798 176.300 -0.114 0.000 1.094 59 D CA -0.757 53.410 54.000 0.279 0.000 0.942 59 D CB 0.771 41.876 40.800 0.509 0.000 1.447 59 D HN 0.400 nan 8.370 nan 0.000 0.479 60 Y N -1.105 119.388 120.300 0.321 0.000 2.536 60 Y HA 0.413 4.963 4.550 -0.000 0.000 0.347 60 Y C 0.271 176.316 175.900 0.242 0.000 1.000 60 Y CA -1.196 57.063 58.100 0.265 0.000 1.051 60 Y CB 1.720 40.359 38.460 0.299 0.000 1.259 60 Y HN 0.428 nan 8.280 nan 0.000 0.468 61 E N 1.873 122.284 120.200 0.351 0.000 2.197 61 E HA 0.503 4.853 4.350 -0.000 0.000 0.281 61 E C -1.548 175.248 176.600 0.326 0.000 0.995 61 E CA -0.634 55.936 56.400 0.284 0.000 0.808 61 E CB 0.707 30.551 29.700 0.240 0.000 1.093 61 E HN 0.502 nan 8.360 nan 0.000 0.394 62 I N 5.790 126.476 120.570 0.195 0.000 2.339 62 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 62 I C -0.149 176.018 176.117 0.085 0.000 0.994 62 I CA -0.323 61.063 61.300 0.143 0.000 1.191 62 I CB 1.295 39.316 38.000 0.035 0.000 1.343 62 I HN 0.516 nan 8.210 nan 0.000 0.458 63 I N 6.309 126.918 120.570 0.064 0.000 2.433 63 I HA 0.619 4.789 4.170 -0.000 0.000 0.292 63 I C -1.204 174.918 176.117 0.008 0.000 1.001 63 I CA -0.267 61.051 61.300 0.030 0.000 1.119 63 I CB 1.136 39.140 38.000 0.007 0.000 1.289 63 I HN 0.737 nan 8.210 nan 0.000 0.438 64 C N 7.592 126.897 119.300 0.008 0.000 2.686 64 C HA 0.635 5.095 4.460 -0.000 0.000 0.318 64 C C -0.985 173.984 174.990 -0.034 0.000 1.160 64 C CA -0.507 58.500 59.018 -0.018 0.000 1.396 64 C CB 1.623 29.352 27.740 -0.018 0.000 1.924 64 C HN 0.892 nan 8.230 nan 0.000 0.471 65 R N 3.213 123.691 120.500 -0.037 0.000 2.480 65 R HA 0.724 5.064 4.340 -0.000 0.000 0.306 65 R C -0.730 175.501 176.300 -0.116 0.000 0.958 65 R CA -0.201 55.900 56.100 0.001 0.000 0.861 65 R CB 2.220 32.600 30.300 0.134 0.000 1.171 65 R HN 0.822 nan 8.270 nan 0.000 0.445 66 T N 0.361 114.695 114.554 -0.366 0.000 2.769 66 T HA 0.230 4.580 4.350 -0.000 0.000 0.306 66 T C -0.924 173.282 174.700 -0.823 0.000 1.400 66 T CA -0.626 60.962 62.100 -0.853 0.000 1.007 66 T CB 1.159 69.449 68.868 -0.964 0.000 1.392 66 T HN 0.766 nan 8.240 nan 0.000 0.500 67 N N 1.742 119.864 118.700 -0.963 0.000 2.167 67 N HA 0.180 4.920 4.740 -0.000 0.000 0.234 67 N C -0.244 175.069 175.510 -0.328 0.000 1.312 67 N CA -0.302 52.432 53.050 -0.526 0.000 0.861 67 N CB -0.337 37.872 38.487 -0.463 0.000 1.217 67 N HN 0.493 nan 8.380 nan 0.000 0.504 68 L N 1.835 122.853 121.223 -0.342 0.000 2.456 68 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 68 L C -0.662 176.205 176.870 -0.005 0.000 1.189 68 L CA -1.163 53.597 54.840 -0.134 0.000 0.846 68 L CB 0.481 42.495 42.059 -0.075 0.000 1.111 68 L HN -0.058 nan 8.230 nan 0.000 0.475 69 P HA -0.123 nan 4.420 nan 0.000 0.223 69 P C 1.226 178.515 177.300 -0.019 0.000 1.144 69 P CA 0.947 64.044 63.100 -0.005 0.000 0.783 69 P CB 0.354 32.051 31.700 -0.006 0.000 0.771 70 S N -1.124 114.585 115.700 0.015 0.000 2.428 70 S HA 0.027 4.497 4.470 -0.000 0.000 0.230 70 S C 0.720 175.060 174.600 -0.434 0.000 1.014 70 S CA 0.531 58.649 58.200 -0.137 0.000 0.957 70 S CB -0.485 62.647 63.200 -0.113 0.000 0.784 70 S HN 0.049 nan 8.310 nan 0.000 0.499 71 F N 0.854 120.598 119.950 -0.343 0.000 2.371 71 F HA 0.317 4.844 4.527 -0.000 0.000 0.329 71 F C 1.572 177.082 175.800 -0.482 0.000 1.107 71 F CA -0.545 57.202 58.000 -0.421 0.000 1.137 71 F CB 0.470 39.335 39.000 -0.226 0.000 1.214 71 F HN 0.130 nan 8.300 nan 0.000 0.536 72 H N 0.438 119.575 119.070 0.113 0.000 2.586 72 H HA 0.194 4.750 4.556 -0.000 0.000 0.273 72 H C -0.272 175.093 175.328 0.062 0.000 0.997 72 H CA 0.158 56.241 56.048 0.059 0.000 1.177 72 H CB 0.308 30.082 29.762 0.019 0.000 1.471 72 H HN 0.519 nan 8.280 nan 0.000 0.538 73 K N -0.365 120.126 120.400 0.152 0.000 2.579 73 K HA 0.360 4.680 4.320 -0.000 0.000 0.284 73 K C 0.308 176.940 176.600 0.052 0.000 0.990 73 K CA -0.873 55.471 56.287 0.096 0.000 0.880 73 K CB 2.374 34.932 32.500 0.097 0.000 1.488 73 K HN -0.184 nan 8.250 nan 0.000 0.425 74 R N 0.331 120.844 120.500 0.022 0.000 2.062 74 R HA 0.059 4.399 4.340 -0.000 0.000 0.229 74 R C -0.264 176.031 176.300 -0.010 0.000 1.128 74 R CA 1.106 57.197 56.100 -0.014 0.000 0.960 74 R CB 0.254 30.564 30.300 0.017 0.000 0.855 74 R HN 0.445 nan 8.270 nan 0.000 0.432 75 V N 1.917 121.845 119.914 0.023 0.000 2.409 75 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 75 V C -0.670 175.447 176.094 0.040 0.000 1.020 75 V CA -0.690 61.627 62.300 0.028 0.000 0.848 75 V CB 1.532 33.377 31.823 0.035 0.000 0.990 75 V HN 0.382 nan 8.190 nan 0.000 0.430 76 S N 4.380 120.104 115.700 0.040 0.000 2.500 76 S HA 0.750 5.220 4.470 -0.000 0.000 0.301 76 S C -0.942 173.679 174.600 0.036 0.000 1.092 76 S CA -0.965 57.263 58.200 0.048 0.000 1.030 76 S CB 1.889 65.132 63.200 0.073 0.000 1.031 76 S HN 0.628 nan 8.310 nan 0.000 0.483 77 K N 2.146 122.566 120.400 0.034 0.000 2.579 77 K HA 0.611 4.931 4.320 -0.000 0.000 0.250 77 K C -0.862 175.752 176.600 0.023 0.000 0.952 77 K CA -0.692 55.620 56.287 0.041 0.000 0.857 77 K CB 1.953 34.489 32.500 0.060 0.000 1.123 77 K HN 0.726 nan 8.250 nan 0.000 0.433 78 V N -0.278 119.637 119.914 0.002 0.000 3.141 78 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 78 V C -0.908 175.184 176.094 -0.004 0.000 1.157 78 V CA -1.229 61.053 62.300 -0.031 0.000 1.041 78 V CB 2.173 33.922 31.823 -0.124 0.000 1.071 78 V HN 0.652 nan 8.190 nan 0.000 0.441 79 R N 1.607 122.109 120.500 0.004 0.000 2.599 79 R HA 0.769 5.109 4.340 -0.000 0.000 0.295 79 R C -1.102 175.229 176.300 0.050 0.000 0.963 79 R CA -0.891 55.257 56.100 0.081 0.000 0.883 79 R CB 2.193 32.565 30.300 0.120 0.000 1.171 79 R HN 0.687 nan 8.270 nan 0.000 0.450 80 R N 1.903 122.497 120.500 0.156 0.000 2.725 80 R HA 0.413 4.753 4.340 -0.000 0.000 0.277 80 R C -0.361 176.232 176.300 0.489 0.000 0.987 80 R CA -0.971 55.211 56.100 0.137 0.000 0.901 80 R CB 2.286 32.402 30.300 -0.306 0.000 1.207 80 R HN 0.493 nan 8.270 nan 0.000 0.463 81 R N 0.590 121.349 120.500 0.433 0.000 2.528 81 R HA 0.143 4.483 4.340 -0.000 0.000 0.271 81 R C 0.889 177.601 176.300 0.685 0.000 1.056 81 R CA -0.282 56.149 56.100 0.552 0.000 1.117 81 R CB 0.629 31.122 30.300 0.322 0.000 1.085 81 R HN 0.602 nan 8.270 nan 0.000 0.530 82 Y N 1.324 121.939 120.300 0.525 0.000 2.181 82 Y HA -0.277 4.273 4.550 -0.000 0.000 0.288 82 Y C 2.284 178.390 175.900 0.344 0.000 1.146 82 Y CA 2.385 60.710 58.100 0.374 0.000 1.164 82 Y CB 0.016 38.572 38.460 0.160 0.000 0.982 82 Y HN 0.683 nan 8.280 nan 0.000 0.515 83 S N -0.846 115.080 115.700 0.376 0.000 2.447 83 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 83 S C 1.575 176.327 174.600 0.253 0.000 1.006 83 S CA 1.242 59.589 58.200 0.246 0.000 0.957 83 S CB -0.406 62.921 63.200 0.212 0.000 0.773 83 S HN 0.483 nan 8.310 nan 0.000 0.507 84 D N 1.342 121.931 120.400 0.315 0.000 2.097 84 D HA 0.012 4.652 4.640 -0.000 0.000 0.197 84 D C 1.517 178.017 176.300 0.332 0.000 0.984 84 D CA 0.960 55.198 54.000 0.396 0.000 0.826 84 D CB -0.509 40.486 40.800 0.325 0.000 0.973 84 D HN 0.463 nan 8.370 nan 0.000 0.460 85 F N 1.648 121.676 119.950 0.130 0.000 2.126 85 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 85 F C 2.489 178.119 175.800 -0.282 0.000 1.096 85 F CA 1.069 58.976 58.000 -0.156 0.000 1.255 85 F CB -0.270 38.481 39.000 -0.414 0.000 0.997 85 F HN -0.037 nan 8.300 nan 0.000 0.479 86 E N -0.569 119.573 120.200 -0.096 0.000 2.077 86 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 86 E C 2.052 178.701 176.600 0.080 0.000 0.989 86 E CA 1.409 57.753 56.400 -0.093 0.000 0.800 86 E CB -0.415 29.266 29.700 -0.032 0.000 0.746 86 E HN 0.382 nan 8.360 nan 0.000 0.452 87 F N 1.010 121.001 119.950 0.068 0.000 2.146 87 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 87 F C 2.007 177.929 175.800 0.203 0.000 1.096 87 F CA 0.993 59.081 58.000 0.145 0.000 1.275 87 F CB -0.465 38.670 39.000 0.225 0.000 1.008 87 F HN -0.019 nan 8.300 nan 0.000 0.480 88 F N 1.563 121.444 119.950 -0.116 0.000 2.161 88 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 88 F C 2.624 178.243 175.800 -0.302 0.000 1.089 88 F CA 2.143 59.898 58.000 -0.408 0.000 1.282 88 F CB -0.816 37.447 39.000 -1.227 0.000 1.010 88 F HN 0.018 nan 8.300 nan 0.000 0.485 89 R N 0.878 121.121 120.500 -0.428 0.000 2.075 89 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 89 R C 1.128 177.260 176.300 -0.280 0.000 1.126 89 R CA 0.843 56.724 56.100 -0.365 0.000 0.963 89 R CB -0.157 30.054 30.300 -0.149 0.000 0.858 89 R HN 0.210 nan 8.270 nan 0.000 0.435 93 I N 0.908 121.353 120.570 -0.209 0.000 2.264 93 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 93 I C 2.320 178.382 176.117 -0.092 0.000 1.111 93 I CA 2.004 63.226 61.300 -0.130 0.000 1.382 93 I CB -0.146 37.795 38.000 -0.097 0.000 1.060 93 I HN 0.349 nan 8.210 nan 0.000 0.418 94 K N 1.002 121.347 120.400 -0.091 0.000 2.062 94 K HA -0.232 4.088 4.320 -0.000 0.000 0.205 94 K C 2.123 178.692 176.600 -0.051 0.000 1.051 94 K CA 1.450 57.701 56.287 -0.060 0.000 0.941 94 K CB -0.062 32.406 32.500 -0.054 0.000 0.719 94 K HN 0.239 nan 8.250 nan 0.000 0.440 95 E N 0.548 120.711 120.200 -0.061 0.000 2.058 95 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 95 E C 1.891 178.477 176.600 -0.022 0.000 0.997 95 E CA 1.244 57.623 56.400 -0.037 0.000 0.801 95 E CB 0.022 29.702 29.700 -0.033 0.000 0.746 95 E HN 0.238 nan 8.360 nan 0.000 0.450 96 I N 1.156 121.704 120.570 -0.036 0.000 2.194 96 I HA -0.266 3.904 4.170 -0.000 0.000 0.246 96 I C 2.610 178.737 176.117 0.016 0.000 1.093 96 I CA 1.294 62.594 61.300 -0.000 0.000 1.355 96 I CB -1.524 36.444 38.000 -0.053 0.000 1.046 96 I HN 0.169 nan 8.210 nan 0.000 0.413 97 S N 0.026 115.716 115.700 -0.018 0.000 2.402 97 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 97 S C 1.969 176.545 174.600 -0.041 0.000 1.021 97 S CA 0.850 59.035 58.200 -0.025 0.000 0.974 97 S CB -0.050 63.134 63.200 -0.027 0.000 0.800 97 S HN 0.363 nan 8.310 nan 0.000 0.484 98 M N 0.581 120.159 119.600 -0.037 0.000 2.562 98 M HA 0.162 4.642 4.480 -0.000 0.000 0.257 98 M C 0.812 177.072 176.300 -0.067 0.000 1.099 98 M CA 0.688 55.961 55.300 -0.044 0.000 1.099 98 M CB -0.087 32.496 32.600 -0.029 0.000 1.427 98 M HN 0.257 nan 8.290 nan 0.000 0.489 99 L N -0.038 121.136 121.223 -0.081 0.000 2.653 99 L HA 0.161 4.501 4.340 -0.000 0.000 0.231 99 L C 0.158 176.752 176.870 -0.461 0.000 1.153 99 L CA -0.299 54.448 54.840 -0.155 0.000 0.933 99 L CB -0.717 41.350 42.059 0.014 0.000 1.175 99 L HN 0.393 nan 8.230 nan 0.000 0.473 100 N N 1.696 120.206 118.700 -0.317 0.000 2.708 100 N HA -0.246 4.494 4.740 -0.000 0.000 0.255 100 N C -0.262 174.963 175.510 -0.474 0.000 1.046 100 N CA 0.435 53.290 53.050 -0.325 0.000 0.715 100 N CB -0.975 37.350 38.487 -0.269 0.000 0.895 100 N HN 0.350 nan 8.380 nan 0.000 0.545 101 H N -0.722 118.331 119.070 -0.028 0.000 2.779 101 H HA 0.248 4.804 4.556 -0.000 0.000 0.230 101 H C -1.868 173.439 175.328 -0.035 0.000 1.365 101 H CA -0.745 55.285 56.048 -0.030 0.000 1.086 101 H CB 0.633 30.369 29.762 -0.043 0.000 2.038 101 H HN 0.381 nan 8.280 nan 0.000 0.558 102 P HA -0.107 nan 4.420 nan 0.000 0.231 102 P C 0.679 177.991 177.300 0.020 0.000 1.154 102 P CA 0.937 64.047 63.100 0.018 0.000 0.762 102 P CB 0.276 31.976 31.700 -0.000 0.000 0.790 103 K N -0.965 119.455 120.400 0.035 0.000 2.438 103 K HA 0.155 4.475 4.320 -0.000 0.000 0.206 103 K C 0.461 177.067 176.600 0.010 0.000 1.081 103 K CA -0.153 56.147 56.287 0.021 0.000 1.053 103 K CB 1.224 33.739 32.500 0.026 0.000 0.908 103 K HN -0.023 nan 8.250 nan 0.000 0.556 104 V N 2.186 122.101 119.914 0.000 0.000 2.583 104 V HA 0.352 4.472 4.120 -0.000 0.000 0.287 104 V C -0.616 175.432 176.094 -0.076 0.000 1.051 104 V CA -0.286 61.984 62.300 -0.050 0.000 1.010 104 V CB 0.749 32.491 31.823 -0.134 0.000 0.988 104 V HN 0.116 nan 8.190 nan 0.000 0.478 105 M N 6.062 125.613 119.600 -0.082 0.000 2.528 105 M HA 0.549 5.029 4.480 -0.000 0.000 0.321 105 M C -1.067 175.160 176.300 -0.123 0.000 1.153 105 M CA -0.851 54.399 55.300 -0.083 0.000 0.951 105 M CB 2.166 34.737 32.600 -0.048 0.000 1.705 105 M HN 0.380 nan 8.290 nan 0.000 0.451 106 V N 3.675 123.522 119.914 -0.111 0.000 2.370 106 V HA 0.399 4.519 4.120 -0.000 0.000 0.283 106 V C -1.859 174.200 176.094 -0.059 0.000 1.023 106 V CA -1.415 60.809 62.300 -0.126 0.000 0.857 106 V CB 1.095 32.853 31.823 -0.108 0.000 0.985 106 V HN 0.700 nan 8.190 nan 0.000 0.443 107 P HA 0.146 nan 4.420 nan 0.000 0.269 107 P C -0.373 177.021 177.300 0.156 0.000 1.215 107 P CA -0.146 62.893 63.100 -0.102 0.000 0.780 107 P CB 0.404 32.049 31.700 -0.091 0.000 0.898 108 H N 0.931 120.138 119.070 0.227 0.000 2.607 108 H HA 0.294 4.850 4.556 -0.000 0.000 0.367 108 H C 0.520 175.912 175.328 0.107 0.000 1.181 108 H CA -0.815 55.328 56.048 0.159 0.000 1.402 108 H CB 0.242 30.043 29.762 0.065 0.000 1.474 108 H HN 0.276 nan 8.280 nan 0.000 0.596 109 L N 1.924 123.126 121.223 -0.034 0.000 2.472 109 L HA 0.014 4.354 4.340 -0.000 0.000 0.260 109 L C -0.537 176.304 176.870 -0.048 0.000 1.209 109 L CA -1.664 52.936 54.840 -0.400 0.000 0.817 109 L CB 0.254 41.942 42.059 -0.618 0.000 1.106 109 L HN 0.567 nan 8.230 nan 0.000 0.479 110 P HA -0.134 nan 4.420 nan 0.000 0.217 110 P C 0.378 177.699 177.300 0.036 0.000 1.158 110 P CA 1.485 64.604 63.100 0.031 0.000 0.887 110 P CB 0.070 31.769 31.700 -0.002 0.000 0.792 111 G N -1.223 107.629 108.800 0.087 0.000 2.326 111 G HA2 0.019 3.979 3.960 -0.000 0.000 0.478 111 G HA3 0.019 3.979 3.960 -0.000 0.000 0.478 111 G C -1.286 173.522 174.900 -0.154 0.000 1.551 111 G CA -0.936 44.170 45.100 0.011 0.000 0.946 111 G HN 0.082 nan 8.290 nan 0.000 0.671 112 K N 0.037 120.377 120.400 -0.100 0.000 2.319 112 K HA 0.523 4.843 4.320 -0.000 0.000 0.265 112 K C 0.284 176.759 176.600 -0.209 0.000 1.000 112 K CA -0.131 56.043 56.287 -0.188 0.000 0.943 112 K CB 0.578 33.046 32.500 -0.053 0.000 0.950 112 K HN 0.344 nan 8.250 nan 0.000 0.485 113 I N 2.554 122.981 120.570 -0.239 0.000 2.865 113 I HA 0.202 4.372 4.170 -0.000 0.000 0.302 113 I C -0.220 175.804 176.117 -0.154 0.000 1.140 113 I CA -1.038 60.147 61.300 -0.193 0.000 1.021 113 I CB 1.634 39.493 38.000 -0.235 0.000 1.233 113 I HN 0.503 nan 8.210 nan 0.000 0.427 114 L N 3.205 124.358 121.223 -0.117 0.000 2.462 114 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 114 L C 1.539 178.342 176.870 -0.112 0.000 1.166 114 L CA -0.524 54.263 54.840 -0.089 0.000 0.880 114 L CB -0.067 41.955 42.059 -0.061 0.000 1.142 114 L HN 0.477 nan 8.230 nan 0.000 0.473 115 L N 3.071 124.238 121.223 -0.092 0.000 2.058 115 L HA -0.305 4.035 4.340 -0.000 0.000 0.226 115 L C 2.402 179.223 176.870 -0.082 0.000 1.089 115 L CA 2.359 57.141 54.840 -0.097 0.000 0.799 115 L CB -0.569 41.483 42.059 -0.011 0.000 0.900 115 L HN 0.945 nan 8.230 nan 0.000 0.442 116 S N 0.761 116.446 115.700 -0.025 0.000 2.502 116 S HA -0.260 4.210 4.470 -0.000 0.000 0.219 116 S C 1.582 176.184 174.600 0.003 0.000 1.064 116 S CA 1.511 59.720 58.200 0.015 0.000 1.173 116 S CB -1.095 62.111 63.200 0.009 0.000 1.118 116 S HN 0.793 nan 8.310 nan 0.000 0.406 117 N N 2.392 121.080 118.700 -0.021 0.000 2.417 117 N HA -0.244 4.496 4.740 -0.000 0.000 0.187 117 N C 1.476 176.945 175.510 -0.068 0.000 1.027 117 N CA 1.336 54.371 53.050 -0.023 0.000 0.891 117 N CB -0.697 37.771 38.487 -0.031 0.000 0.956 117 N HN 0.529 nan 8.380 nan 0.000 0.442 118 R N 0.133 120.532 120.500 -0.168 0.000 2.185 118 R HA -0.116 4.224 4.340 -0.000 0.000 0.247 118 R C 0.581 176.631 176.300 -0.416 0.000 1.159 118 R CA 1.326 57.219 56.100 -0.346 0.000 0.988 118 R CB -0.342 29.645 30.300 -0.522 0.000 0.871 118 R HN 0.326 nan 8.270 nan 0.000 0.458 119 F N 0.303 120.252 119.950 -0.002 0.000 2.654 119 F HA 0.182 4.709 4.527 -0.000 0.000 0.303 119 F C 0.665 176.454 175.800 -0.018 0.000 1.099 119 F CA -0.713 57.280 58.000 -0.010 0.000 1.270 119 F CB 0.666 39.656 39.000 -0.016 0.000 1.024 119 F HN -0.005 nan 8.300 nan 0.000 0.548 120 S N -0.890 114.878 115.700 0.113 0.000 2.617 120 S HA 0.120 4.590 4.470 -0.000 0.000 0.269 120 S C 0.974 175.606 174.600 0.053 0.000 1.292 120 S CA -0.481 57.761 58.200 0.070 0.000 1.010 120 S CB 1.349 64.572 63.200 0.038 0.000 0.944 120 S HN 0.325 nan 8.310 nan 0.000 0.536 121 N N 1.188 119.910 118.700 0.037 0.000 2.000 121 N HA -0.248 4.492 4.740 -0.000 0.000 0.198 121 N C 1.668 177.197 175.510 0.032 0.000 1.057 121 N CA 2.264 55.333 53.050 0.030 0.000 0.858 121 N CB -0.503 37.996 38.487 0.019 0.000 1.057 121 N HN 0.855 nan 8.380 nan 0.000 0.423 122 E N -0.939 119.275 120.200 0.024 0.000 2.130 122 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 122 E C 1.834 178.446 176.600 0.020 0.000 0.998 122 E CA 1.360 57.772 56.400 0.021 0.000 0.806 122 E CB 0.013 29.721 29.700 0.013 0.000 0.738 122 E HN 0.273 nan 8.360 nan 0.000 0.459 123 V N 1.103 121.025 119.914 0.014 0.000 2.358 123 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 123 V C 2.243 178.353 176.094 0.027 0.000 1.047 123 V CA 1.113 63.413 62.300 -0.000 0.000 1.035 123 V CB -0.318 31.489 31.823 -0.027 0.000 0.658 123 V HN 0.346 nan 8.190 nan 0.000 0.452 124 I N 0.385 120.993 120.570 0.063 0.000 2.315 124 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 124 I C 2.581 178.794 176.117 0.160 0.000 1.117 124 I CA 1.669 63.053 61.300 0.139 0.000 1.404 124 I CB -1.040 37.029 38.000 0.114 0.000 1.071 124 I HN 0.422 nan 8.210 nan 0.000 0.419 125 E N 1.534 121.792 120.200 0.097 0.000 2.047 125 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 125 E C 2.122 178.763 176.600 0.068 0.000 0.987 125 E CA 1.739 58.193 56.400 0.089 0.000 0.799 125 E CB -0.182 29.553 29.700 0.059 0.000 0.752 125 E HN 0.498 nan 8.360 nan 0.000 0.449 126 E N 0.030 120.254 120.200 0.040 0.000 2.072 126 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 126 E C 2.281 178.881 176.600 0.000 0.000 0.985 126 E CA 1.153 57.564 56.400 0.019 0.000 0.801 126 E CB -0.192 29.511 29.700 0.004 0.000 0.750 126 E HN 0.202 nan 8.360 nan 0.000 0.452 127 R N 0.633 121.127 120.500 -0.010 0.000 2.096 127 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 127 R C 2.576 178.795 176.300 -0.134 0.000 1.127 127 R CA 1.466 57.521 56.100 -0.074 0.000 0.968 127 R CB -0.236 30.017 30.300 -0.078 0.000 0.861 127 R HN 0.077 nan 8.270 nan 0.000 0.440 128 R N 0.486 120.967 120.500 -0.032 0.000 2.083 128 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 128 R C 2.221 178.514 176.300 -0.013 0.000 1.137 128 R CA 2.127 58.213 56.100 -0.024 0.000 0.951 128 R CB -0.206 30.221 30.300 0.213 0.000 0.851 128 R HN 0.432 nan 8.270 nan 0.000 0.434 129 Q N -0.911 118.906 119.800 0.028 0.000 2.135 129 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 129 Q C 2.058 178.073 176.000 0.025 0.000 0.981 129 Q CA 1.505 57.331 55.803 0.038 0.000 0.856 129 Q CB -0.212 28.551 28.738 0.041 0.000 0.902 129 Q HN 0.579 nan 8.270 nan 0.000 0.425 130 G N 0.872 109.669 108.800 -0.004 0.000 2.418 130 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 130 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 130 G C 1.407 176.312 174.900 0.008 0.000 1.158 130 G CA 0.466 45.571 45.100 0.008 0.000 0.771 130 G HN 0.178 nan 8.290 nan 0.000 0.545 131 L N 0.243 121.391 121.223 -0.124 0.000 2.093 131 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 131 L C 2.684 179.590 176.870 0.060 0.000 1.085 131 L CA 1.211 55.926 54.840 -0.208 0.000 0.755 131 L CB -0.435 41.245 42.059 -0.633 0.000 0.904 131 L HN 0.247 nan 8.230 nan 0.000 0.435 132 N N -0.280 118.456 118.700 0.061 0.000 2.043 132 N HA -0.183 4.557 4.740 -0.000 0.000 0.193 132 N C 1.714 177.305 175.510 0.134 0.000 1.037 132 N CA 2.188 55.309 53.050 0.118 0.000 0.851 132 N CB -0.116 38.426 38.487 0.093 0.000 1.027 132 N HN 0.089 nan 8.380 nan 0.000 0.422 133 T N -0.923 113.702 114.554 0.118 0.000 2.708 133 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 133 T C 1.299 176.085 174.700 0.144 0.000 1.037 133 T CA 1.408 63.572 62.100 0.108 0.000 1.146 133 T CB -0.593 68.332 68.868 0.094 0.000 0.865 133 T HN 0.459 nan 8.240 nan 0.000 0.435 134 W N 1.139 122.445 121.300 0.011 0.000 2.355 134 W HA -0.142 4.518 4.660 0.000 0.000 0.309 134 W C 2.286 178.850 176.519 0.075 0.000 1.206 134 W CA 1.320 58.678 57.345 0.023 0.000 1.284 134 W CB -0.378 29.082 29.460 -0.001 0.000 1.145 134 W HN 0.120 nan 8.180 nan 0.000 0.502 135 M N 0.747 120.565 119.600 0.364 0.000 2.117 135 M HA -0.218 4.262 4.480 -0.000 0.000 0.262 135 M C 2.066 178.406 176.300 0.068 0.000 1.065 135 M CA 2.021 57.486 55.300 0.275 0.000 1.114 135 M CB -0.839 32.024 32.600 0.438 0.000 1.361 135 M HN 0.131 nan 8.290 nan 0.000 0.408 136 Q N -1.536 118.302 119.800 0.063 0.000 2.170 136 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 136 Q C 2.232 178.211 176.000 -0.036 0.000 0.976 136 Q CA 1.739 57.554 55.803 0.019 0.000 0.858 136 Q CB -0.369 28.386 28.738 0.027 0.000 0.907 136 Q HN 0.643 nan 8.270 nan 0.000 0.433 137 S N -0.045 115.602 115.700 -0.089 0.000 2.357 137 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 137 S C 2.030 176.522 174.600 -0.179 0.000 1.031 137 S CA 0.923 59.043 58.200 -0.132 0.000 0.982 137 S CB -0.135 62.964 63.200 -0.169 0.000 0.853 137 S HN 0.195 nan 8.310 nan 0.000 0.458 138 V N 2.140 121.852 119.914 -0.338 0.000 2.307 138 V HA -0.052 4.068 4.120 -0.000 0.000 0.245 138 V C 2.930 178.956 176.094 -0.113 0.000 1.045 138 V CA 1.815 63.904 62.300 -0.352 0.000 1.024 138 V CB -1.256 30.160 31.823 -0.677 0.000 0.651 138 V HN 0.633 nan 8.190 nan 0.000 0.449 139 A N 0.058 122.852 122.820 -0.044 0.000 2.119 139 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 139 A C 2.104 179.706 177.584 0.029 0.000 1.153 139 A CA 1.339 53.402 52.037 0.045 0.000 0.692 139 A CB -0.638 18.408 19.000 0.077 0.000 0.799 139 A HN 0.564 nan 8.150 nan 0.000 0.458 140 G N -2.120 106.680 108.800 0.001 0.000 3.042 140 G HA2 0.079 4.039 3.960 -0.000 0.000 0.212 140 G HA3 0.079 4.039 3.960 -0.000 0.000 0.212 140 G C 0.434 175.329 174.900 -0.008 0.000 1.166 140 G CA -0.151 44.943 45.100 -0.009 0.000 0.767 140 G HN 0.568 nan 8.290 nan 0.000 0.546 141 H N 1.259 120.285 119.070 -0.073 0.000 2.723 141 H HA 0.203 4.759 4.556 -0.000 0.000 0.294 141 H C -1.553 173.734 175.328 -0.067 0.000 1.079 141 H CA -1.820 54.178 56.048 -0.082 0.000 1.411 141 H CB 2.039 31.734 29.762 -0.113 0.000 1.439 141 H HN -0.064 nan 8.280 nan 0.000 0.474 142 P HA -0.241 nan 4.420 nan 0.000 0.216 142 P C 1.857 179.201 177.300 0.075 0.000 1.167 142 P CA 1.416 64.493 63.100 -0.038 0.000 0.914 142 P CB 0.283 31.898 31.700 -0.142 0.000 0.793 143 L N -1.826 119.518 121.223 0.201 0.000 2.083 143 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 143 L C 2.443 179.314 176.870 0.002 0.000 1.083 143 L CA 1.277 56.143 54.840 0.044 0.000 0.752 143 L CB -0.846 41.149 42.059 -0.106 0.000 0.899 143 L HN 0.010 nan 8.230 nan 0.000 0.433 144 L N -0.966 120.282 121.223 0.043 0.000 2.109 144 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 144 L C 2.578 179.478 176.870 0.050 0.000 1.086 144 L CA 1.123 55.956 54.840 -0.013 0.000 0.760 144 L CB -0.639 41.387 42.059 -0.054 0.000 0.910 144 L HN 0.358 nan 8.230 nan 0.000 0.437 145 Q N 0.028 119.880 119.800 0.088 0.000 2.170 145 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 145 Q C 2.427 178.482 176.000 0.091 0.000 0.976 145 Q CA 1.920 57.797 55.803 0.123 0.000 0.858 145 Q CB -0.079 28.714 28.738 0.092 0.000 0.907 145 Q HN 0.614 nan 8.270 nan 0.000 0.433 146 S N -1.234 114.496 115.700 0.050 0.000 2.441 146 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 146 S C 1.802 176.416 174.600 0.024 0.000 1.043 146 S CA 0.521 58.740 58.200 0.033 0.000 0.948 146 S CB 0.260 63.475 63.200 0.025 0.000 0.810 146 S HN 0.336 nan 8.310 nan 0.000 0.504 147 G N 0.561 109.376 108.800 0.026 0.000 2.939 147 G HA2 0.251 4.211 3.960 -0.000 0.000 0.216 147 G HA3 0.251 4.211 3.960 -0.000 0.000 0.216 147 G C 0.256 175.170 174.900 0.023 0.000 1.125 147 G CA 0.086 45.207 45.100 0.035 0.000 0.766 147 G HN 0.506 nan 8.290 nan 0.000 0.541 148 S N 0.810 116.514 115.700 0.008 0.000 2.416 148 S HA 0.321 4.791 4.470 -0.000 0.000 0.287 148 S C 1.413 176.008 174.600 -0.009 0.000 1.139 148 S CA -0.610 57.594 58.200 0.006 0.000 1.058 148 S CB 0.642 63.848 63.200 0.010 0.000 0.967 148 S HN 0.125 nan 8.310 nan 0.000 0.495 149 K N 3.804 124.208 120.400 0.007 0.000 2.062 149 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 149 K C 2.045 178.676 176.600 0.052 0.000 1.051 149 K CA 0.914 57.204 56.287 0.006 0.000 0.941 149 K CB -0.743 31.772 32.500 0.026 0.000 0.719 149 K HN 0.558 nan 8.250 nan 0.000 0.440 150 V N 2.849 122.828 119.914 0.108 0.000 2.392 150 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 150 V C 2.423 178.704 176.094 0.311 0.000 1.059 150 V CA 1.323 63.767 62.300 0.240 0.000 1.051 150 V CB -0.570 31.391 31.823 0.229 0.000 0.658 150 V HN 0.261 nan 8.190 nan 0.000 0.455 151 L N 0.226 121.592 121.223 0.237 0.000 2.046 151 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 151 L C 2.434 179.310 176.870 0.010 0.000 1.077 151 L CA 2.077 57.049 54.840 0.219 0.000 0.747 151 L CB -0.665 41.502 42.059 0.180 0.000 0.896 151 L HN 0.240 nan 8.230 nan 0.000 0.432 152 V N 0.511 120.325 119.914 -0.167 0.000 2.295 152 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 152 V C 2.829 178.832 176.094 -0.151 0.000 1.049 152 V CA 2.006 64.037 62.300 -0.448 0.000 1.024 152 V CB -0.740 30.699 31.823 -0.641 0.000 0.648 152 V HN 0.495 nan 8.190 nan 0.000 0.447 153 R N -0.612 119.893 120.500 0.008 0.000 2.091 153 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 153 R C 2.244 178.621 176.300 0.130 0.000 1.136 153 R CA 2.070 58.252 56.100 0.137 0.000 0.959 153 R CB -0.456 30.009 30.300 0.275 0.000 0.856 153 R HN 0.439 nan 8.270 nan 0.000 0.437 154 F N 0.967 120.769 119.950 -0.247 0.000 2.171 154 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 154 F C 1.798 177.318 175.800 -0.467 0.000 1.090 154 F CA 1.414 58.939 58.000 -0.792 0.000 1.293 154 F CB -0.013 37.961 39.000 -1.710 0.000 1.013 154 F HN 0.015 nan 8.300 nan 0.000 0.486 155 I N -0.722 119.710 120.570 -0.229 0.000 2.716 155 I HA -0.136 4.034 4.170 -0.000 0.000 0.259 155 I C 1.798 177.877 176.117 -0.063 0.000 1.172 155 I CA 1.015 62.237 61.300 -0.131 0.000 1.478 155 I CB -0.244 37.840 38.000 0.141 0.000 1.104 155 I HN 0.176 nan 8.210 nan 0.000 0.439 156 E N 0.844 121.026 120.200 -0.029 0.000 2.290 156 E HA 0.217 4.567 4.350 -0.000 0.000 0.199 156 E C 0.956 177.564 176.600 0.013 0.000 0.912 156 E CA -0.059 56.356 56.400 0.025 0.000 0.924 156 E CB 0.276 30.024 29.700 0.081 0.000 0.901 156 E HN 0.296 nan 8.360 nan 0.000 0.487 157 A N 1.909 124.741 122.820 0.020 0.000 2.498 157 A HA -0.073 4.247 4.320 -0.000 0.000 0.239 157 A C 1.085 178.673 177.584 0.008 0.000 1.068 157 A CA 0.146 52.205 52.037 0.037 0.000 0.766 157 A CB 0.467 19.526 19.000 0.098 0.000 1.003 157 A HN 0.246 nan 8.150 nan 0.000 0.497 158 E N 1.169 121.377 120.200 0.013 0.000 2.031 158 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 158 E C -0.024 176.581 176.600 0.009 0.000 0.994 158 E CA 1.089 57.492 56.400 0.005 0.000 0.800 158 E CB 0.021 29.726 29.700 0.008 0.000 0.752 158 E HN 0.547 nan 8.360 nan 0.000 0.447 159 K N -0.294 120.123 120.400 0.028 0.000 2.324 159 K HA 0.150 4.469 4.320 -0.000 0.000 0.253 159 K C -0.120 176.548 176.600 0.112 0.000 0.932 159 K CA -0.403 55.913 56.287 0.048 0.000 0.799 159 K CB 1.553 34.066 32.500 0.021 0.000 1.154 159 K HN 0.042 nan 8.250 nan 0.000 0.425 160 F N 2.287 122.230 119.950 -0.012 0.000 2.298 160 F HA 0.158 4.685 4.527 -0.000 0.000 0.282 160 F C 0.793 176.679 175.800 0.143 0.000 1.045 160 F CA 0.296 58.339 58.000 0.071 0.000 1.280 160 F CB 0.484 39.546 39.000 0.103 0.000 1.114 160 F HN 0.351 nan 8.300 nan 0.000 0.546 161 V N 0.000 120.007 119.914 0.156 0.000 2.409 161 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 161 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 161 V CB 0.000 31.733 31.823 -0.149 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556