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 2dko_1_A DATA FIRST_RESID 29 DATA SEQUENCE SGISLDNSYK MDYPEMGLCI IINNKNFHKS TGMTSRSGTD VDAANLRETF DATA SEQUENCE RNLKYEVRNK NDLTREEIVE LMRDVSKEDH SKRSSFVCVL LSHGEEGIIF DATA SEQUENCE GTNGPVDLKK ITNFFRGDRC RSLTGKPKLF IIQACRGTEL DCGIET 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.598 174.600 -0.004 0.000 1.055 29 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 29 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 30 G N 0.653 109.450 108.800 -0.004 0.000 2.588 30 G HA2 0.459 4.419 3.960 0.000 0.000 0.278 30 G HA3 0.459 4.419 3.960 0.000 0.000 0.278 30 G C -0.013 174.885 174.900 -0.004 0.000 1.307 30 G CA -0.622 44.475 45.100 -0.004 0.000 1.016 30 G HN 0.693 nan 8.290 nan 0.000 0.503 31 I N 0.459 121.027 120.570 -0.004 0.000 2.752 31 I HA -0.014 4.156 4.170 0.000 0.000 0.289 31 I C 0.728 176.842 176.117 -0.005 0.000 1.197 31 I CA 0.765 62.063 61.300 -0.004 0.000 1.432 31 I CB 0.886 38.884 38.000 -0.004 0.000 1.359 31 I HN 0.236 nan 8.210 nan 0.000 0.571 32 S N 6.568 122.265 115.700 -0.005 0.000 2.456 32 S HA 0.486 4.956 4.470 0.000 0.000 0.316 32 S C 0.703 175.299 174.600 -0.007 0.000 1.089 32 S CA -0.724 57.472 58.200 -0.006 0.000 1.101 32 S CB 0.942 64.139 63.200 -0.005 0.000 0.995 32 S HN 0.528 nan 8.310 nan 0.000 0.468 33 L N 2.608 123.826 121.223 -0.009 0.000 2.556 33 L HA 0.258 4.598 4.340 0.000 0.000 0.226 33 L C 0.130 176.989 176.870 -0.018 0.000 1.089 33 L CA 0.014 54.847 54.840 -0.012 0.000 0.864 33 L CB -0.187 41.864 42.059 -0.012 0.000 1.067 33 L HN 0.628 nan 8.230 nan 0.000 0.477 34 D N 1.306 121.694 120.400 -0.019 0.000 2.702 34 D HA -0.209 4.431 4.640 0.000 0.000 0.233 34 D C 0.508 176.775 176.300 -0.056 0.000 1.164 34 D CA 0.550 54.533 54.000 -0.029 0.000 0.638 34 D CB -0.783 40.005 40.800 -0.021 0.000 1.041 34 D HN 0.375 nan 8.370 nan 0.000 0.422 35 N N -0.562 118.106 118.700 -0.054 0.000 2.353 35 N HA -0.025 4.715 4.740 0.000 0.000 0.185 35 N C 0.429 175.877 175.510 -0.104 0.000 1.098 35 N CA 0.378 53.385 53.050 -0.073 0.000 0.872 35 N CB 0.549 39.010 38.487 -0.043 0.000 0.970 35 N HN 0.383 nan 8.380 nan 0.000 0.467 36 S N -0.729 114.918 115.700 -0.088 0.000 2.526 36 S HA 0.453 4.923 4.470 0.000 0.000 0.293 36 S C -0.610 173.962 174.600 -0.046 0.000 1.092 36 S CA -0.854 57.304 58.200 -0.069 0.000 0.980 36 S CB 1.193 64.400 63.200 0.011 0.000 1.048 36 S HN 0.041 nan 8.310 nan 0.000 0.483 37 Y N 1.759 122.095 120.300 0.059 0.000 2.597 37 Y HA 0.136 4.686 4.550 0.000 0.000 0.336 37 Y C 1.216 177.169 175.900 0.088 0.000 1.216 37 Y CA 0.199 58.348 58.100 0.081 0.000 1.463 37 Y CB 0.626 39.141 38.460 0.091 0.000 1.303 37 Y HN 0.692 nan 8.280 nan 0.000 0.576 38 K N 3.755 124.330 120.400 0.291 0.000 2.402 38 K HA 0.045 4.365 4.320 0.000 0.000 0.285 38 K C -0.113 176.646 176.600 0.264 0.000 1.054 38 K CA 0.000 56.407 56.287 0.200 0.000 1.001 38 K CB 0.199 32.789 32.500 0.149 0.000 0.946 38 K HN 0.696 nan 8.250 nan 0.000 0.473 39 M N 3.681 123.388 119.600 0.177 0.000 2.502 39 M HA 0.032 4.512 4.480 0.000 0.000 0.351 39 M C -0.313 176.054 176.300 0.113 0.000 1.118 39 M CA 0.039 55.439 55.300 0.167 0.000 0.952 39 M CB 0.428 33.105 32.600 0.128 0.000 1.424 39 M HN 0.598 nan 8.290 nan 0.000 0.529 40 D N -0.920 119.523 120.400 0.071 0.000 2.559 40 D HA 0.059 4.700 4.640 0.000 0.000 0.234 40 D C 0.011 176.301 176.300 -0.018 0.000 1.226 40 D CA -0.345 53.661 54.000 0.010 0.000 0.830 40 D CB -0.465 40.318 40.800 -0.028 0.000 1.028 40 D HN 0.072 nan 8.370 nan 0.000 0.492 41 Y N 0.995 121.298 120.300 0.006 0.000 2.546 41 Y HA 0.120 4.670 4.550 -0.000 0.000 0.351 41 Y C -0.748 175.147 175.900 -0.009 0.000 1.266 41 Y CA -1.198 56.905 58.100 0.006 0.000 1.487 41 Y CB -0.048 38.420 38.460 0.014 0.000 1.365 41 Y HN -0.110 nan 8.280 nan 0.000 0.642 42 P HA -0.145 nan 4.420 nan 0.000 0.217 42 P C -0.850 176.481 177.300 0.051 0.000 1.148 42 P CA 1.647 64.796 63.100 0.080 0.000 0.828 42 P CB 0.279 32.024 31.700 0.075 0.000 0.783 43 E N -2.050 118.185 120.200 0.059 0.000 2.266 43 E HA 0.255 4.606 4.350 0.000 0.000 0.268 43 E C 0.680 177.251 176.600 -0.049 0.000 0.879 43 E CA -0.751 55.645 56.400 -0.006 0.000 0.762 43 E CB 1.337 31.034 29.700 -0.006 0.000 1.199 43 E HN -0.203 nan 8.360 nan 0.000 0.422 44 M N 0.932 120.424 119.600 -0.179 0.000 2.159 44 M HA 0.040 4.520 4.480 0.000 0.000 0.263 44 M C 0.944 177.042 176.300 -0.336 0.000 1.063 44 M CA 1.557 56.628 55.300 -0.382 0.000 1.110 44 M CB -0.931 31.166 32.600 -0.838 0.000 1.374 44 M HN 0.863 nan 8.290 nan 0.000 0.411 45 G N -0.432 108.251 108.800 -0.195 0.000 2.343 45 G HA2 0.032 3.992 3.960 0.000 0.000 0.465 45 G HA3 0.032 3.992 3.960 0.000 0.000 0.465 45 G C -1.163 173.850 174.900 0.188 0.000 1.282 45 G CA -1.030 44.107 45.100 0.063 0.000 0.996 45 G HN 0.228 nan 8.290 nan 0.000 0.521 46 L N -0.635 120.749 121.223 0.268 0.000 2.395 46 L HA 0.568 4.908 4.340 0.000 0.000 0.269 46 L C 0.569 177.435 176.870 -0.007 0.000 1.133 46 L CA -0.616 54.340 54.840 0.194 0.000 0.812 46 L CB 1.499 43.734 42.059 0.293 0.000 1.125 46 L HN 0.727 nan 8.230 nan 0.000 0.452 47 C N 5.250 124.480 119.300 -0.116 0.000 2.386 47 C HA 0.489 4.949 4.460 0.000 0.000 0.318 47 C C -0.129 174.660 174.990 -0.334 0.000 1.128 47 C CA -0.687 58.060 59.018 -0.451 0.000 1.438 47 C CB -0.575 26.829 27.740 -0.560 0.000 1.987 47 C HN 0.531 nan 8.230 nan 0.000 0.426 48 I N 7.093 127.431 120.570 -0.388 0.000 2.315 48 I HA 0.389 4.559 4.170 0.000 0.000 0.291 48 I C 0.184 176.165 176.117 -0.227 0.000 1.006 48 I CA -0.413 60.767 61.300 -0.199 0.000 1.265 48 I CB 1.091 39.053 38.000 -0.062 0.000 1.387 48 I HN 0.556 nan 8.210 nan 0.000 0.475 49 I N 7.211 127.691 120.570 -0.149 0.000 2.355 49 I HA 0.393 4.564 4.170 0.000 0.000 0.288 49 I C -0.048 176.033 176.117 -0.059 0.000 0.999 49 I CA -0.401 60.824 61.300 -0.125 0.000 1.163 49 I CB 1.539 39.472 38.000 -0.112 0.000 1.316 49 I HN 0.315 nan 8.210 nan 0.000 0.454 50 I N 6.274 126.821 120.570 -0.038 0.000 2.330 50 I HA 0.227 4.397 4.170 0.000 0.000 0.286 50 I C 0.031 176.145 176.117 -0.004 0.000 1.025 50 I CA -0.201 61.095 61.300 -0.006 0.000 1.197 50 I CB 0.719 38.734 38.000 0.024 0.000 1.358 50 I HN 0.626 nan 8.210 nan 0.000 0.467 51 N N 6.302 124.994 118.700 -0.013 0.000 2.621 51 N HA 0.221 4.961 4.740 0.000 0.000 0.237 51 N C -0.967 174.525 175.510 -0.031 0.000 0.997 51 N CA -0.507 52.535 53.050 -0.013 0.000 0.918 51 N CB 0.611 39.088 38.487 -0.018 0.000 1.122 51 N HN 0.494 nan 8.380 nan 0.000 0.510 52 N N 2.880 121.570 118.700 -0.017 0.000 2.485 52 N HA 0.097 4.837 4.740 0.000 0.000 0.243 52 N C 0.504 175.970 175.510 -0.074 0.000 0.987 52 N CA -0.174 52.804 53.050 -0.121 0.000 0.940 52 N CB 1.927 40.356 38.487 -0.096 0.000 1.122 52 N HN 0.614 nan 8.380 nan 0.000 0.509 53 K N 1.744 122.061 120.400 -0.138 0.000 2.240 53 K HA 0.224 4.544 4.320 0.000 0.000 0.202 53 K C -0.378 176.238 176.600 0.027 0.000 1.053 53 K CA 0.408 56.698 56.287 0.005 0.000 0.973 53 K CB 0.429 32.928 32.500 -0.001 0.000 0.924 53 K HN 0.350 nan 8.250 nan 0.000 0.477 54 N N 0.754 119.348 118.700 -0.178 0.000 2.392 54 N HA 0.220 4.960 4.740 0.000 0.000 0.283 54 N C -1.404 173.929 175.510 -0.295 0.000 1.003 54 N CA -0.274 52.738 53.050 -0.063 0.000 0.892 54 N CB 1.271 39.744 38.487 -0.023 0.000 1.193 54 N HN -0.054 nan 8.380 nan 0.000 0.487 55 F N 0.337 120.356 119.950 0.114 0.000 2.458 55 F HA 0.309 4.837 4.527 0.000 0.000 0.330 55 F C 1.366 177.283 175.800 0.196 0.000 1.082 55 F CA -0.704 57.374 58.000 0.130 0.000 0.995 55 F CB 0.882 39.934 39.000 0.086 0.000 1.170 55 F HN 0.261 nan 8.300 nan 0.000 0.478 56 H N 1.407 120.574 119.070 0.162 0.000 2.972 56 H HA -0.042 4.514 4.556 -0.000 0.000 0.343 56 H C 1.080 176.470 175.328 0.103 0.000 1.054 56 H CA -0.026 56.083 56.048 0.101 0.000 1.412 56 H CB 1.125 30.939 29.762 0.087 0.000 1.385 56 H HN 0.609 nan 8.280 nan 0.000 0.600 57 K N 1.735 122.234 120.400 0.165 0.000 2.097 57 K HA -0.147 4.173 4.320 0.000 0.000 0.206 57 K C 1.994 178.648 176.600 0.091 0.000 1.049 57 K CA 1.458 57.804 56.287 0.099 0.000 0.933 57 K CB -0.017 32.513 32.500 0.050 0.000 0.717 57 K HN 0.362 nan 8.250 nan 0.000 0.442 58 S N -0.149 115.617 115.700 0.111 0.000 2.440 58 S HA -0.140 4.330 4.470 0.000 0.000 0.238 58 S C 1.694 176.343 174.600 0.081 0.000 1.010 58 S CA 1.659 59.913 58.200 0.091 0.000 0.972 58 S CB -0.497 62.764 63.200 0.102 0.000 0.774 58 S HN 0.751 nan 8.310 nan 0.000 0.501 59 T N -2.192 112.423 114.554 0.101 0.000 3.043 59 T HA 0.295 4.645 4.350 0.000 0.000 0.263 59 T C 1.631 176.314 174.700 -0.028 0.000 1.094 59 T CA 1.119 63.252 62.100 0.055 0.000 1.127 59 T CB -0.180 68.737 68.868 0.081 0.000 0.905 59 T HN 0.537 nan 8.240 nan 0.000 0.490 60 G N 1.464 110.251 108.800 -0.021 0.000 2.179 60 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 60 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 60 G C 0.077 174.880 174.900 -0.162 0.000 0.977 60 G CA 0.289 45.345 45.100 -0.073 0.000 0.641 60 G HN 0.508 nan 8.290 nan 0.000 0.533 61 M N 2.083 121.559 119.600 -0.207 0.000 2.277 61 M HA 0.414 4.894 4.480 0.000 0.000 0.350 61 M C 1.141 177.314 176.300 -0.212 0.000 1.180 61 M CA -0.178 54.849 55.300 -0.455 0.000 1.103 61 M CB 0.522 32.616 32.600 -0.844 0.000 1.577 61 M HN 0.455 nan 8.290 nan 0.000 0.459 62 T N -0.203 114.224 114.554 -0.212 0.000 2.899 62 T HA 0.351 4.701 4.350 0.000 0.000 0.295 62 T C 0.511 175.345 174.700 0.223 0.000 1.033 62 T CA -0.907 61.212 62.100 0.031 0.000 1.084 62 T CB 0.295 69.180 68.868 0.028 0.000 0.979 62 T HN 0.691 nan 8.240 nan 0.000 0.532 63 S N 1.781 117.606 115.700 0.208 0.000 2.562 63 S HA 0.225 4.695 4.470 0.000 0.000 0.281 63 S C 0.149 174.848 174.600 0.165 0.000 1.333 63 S CA -0.923 57.422 58.200 0.242 0.000 1.052 63 S CB 0.162 63.448 63.200 0.144 0.000 0.884 63 S HN 0.744 nan 8.310 nan 0.000 0.506 64 R N 2.003 122.594 120.500 0.153 0.000 3.785 64 R HA 0.191 4.531 4.340 0.000 0.000 0.255 64 R C 0.163 176.483 176.300 0.034 0.000 1.485 64 R CA -0.153 55.972 56.100 0.043 0.000 1.555 64 R CB 0.128 30.423 30.300 -0.008 0.000 1.362 64 R HN 0.867 nan 8.270 nan 0.000 0.702 65 S N -0.341 115.380 115.700 0.035 0.000 2.563 65 S HA 0.189 4.659 4.470 0.000 0.000 0.294 65 S C 1.347 175.955 174.600 0.013 0.000 1.279 65 S CA 0.408 58.622 58.200 0.025 0.000 1.069 65 S CB 1.150 64.364 63.200 0.024 0.000 0.828 65 S HN 0.778 nan 8.310 nan 0.000 0.497 66 G N 1.873 110.679 108.800 0.011 0.000 2.232 66 G HA2 -0.314 3.646 3.960 0.000 0.000 0.226 66 G HA3 -0.314 3.646 3.960 0.000 0.000 0.226 66 G C 0.899 175.802 174.900 0.005 0.000 0.996 66 G CA 0.571 45.675 45.100 0.007 0.000 0.626 66 G HN 1.052 nan 8.290 nan 0.000 0.509 67 T N 0.377 114.935 114.554 0.006 0.000 2.867 67 T HA -0.008 4.342 4.350 0.000 0.000 0.268 67 T C 1.965 176.667 174.700 0.004 0.000 1.057 67 T CA 2.132 64.235 62.100 0.005 0.000 1.136 67 T CB -0.328 68.545 68.868 0.008 0.000 0.874 67 T HN 0.351 nan 8.240 nan 0.000 0.466 68 D N 0.635 121.037 120.400 0.005 0.000 2.178 68 D HA -0.043 4.597 4.640 0.000 0.000 0.202 68 D C 2.195 178.497 176.300 0.004 0.000 0.974 68 D CA 0.647 54.649 54.000 0.003 0.000 0.841 68 D CB -0.406 40.396 40.800 0.003 0.000 0.953 68 D HN 0.316 nan 8.370 nan 0.000 0.478 69 V N 1.551 121.468 119.914 0.005 0.000 2.287 69 V HA -0.242 3.878 4.120 0.000 0.000 0.248 69 V C 1.938 178.036 176.094 0.006 0.000 1.053 69 V CA 1.797 64.100 62.300 0.005 0.000 1.027 69 V CB -0.433 31.392 31.823 0.004 0.000 0.646 69 V HN 0.061 nan 8.190 nan 0.000 0.447 70 D N 0.504 120.907 120.400 0.006 0.000 2.092 70 D HA -0.153 4.488 4.640 0.000 0.000 0.193 70 D C 2.232 178.537 176.300 0.010 0.000 0.994 70 D CA 1.858 55.862 54.000 0.008 0.000 0.828 70 D CB -0.479 40.325 40.800 0.005 0.000 0.963 70 D HN 0.435 nan 8.370 nan 0.000 0.450 71 A N 0.807 123.630 122.820 0.004 0.000 1.933 71 A HA -0.032 4.288 4.320 0.000 0.000 0.218 71 A C 2.283 179.872 177.584 0.008 0.000 1.175 71 A CA 2.265 54.303 52.037 0.000 0.000 0.628 71 A CB -0.692 18.305 19.000 -0.006 0.000 0.814 71 A HN 0.243 nan 8.150 nan 0.000 0.444 72 A N 0.079 122.905 122.820 0.009 0.000 1.898 72 A HA -0.186 4.134 4.320 0.000 0.000 0.216 72 A C 2.029 179.624 177.584 0.019 0.000 1.181 72 A CA 1.914 53.959 52.037 0.012 0.000 0.620 72 A CB -0.624 18.381 19.000 0.008 0.000 0.819 72 A HN 0.541 nan 8.150 nan 0.000 0.442 73 N N 0.247 118.958 118.700 0.018 0.000 2.120 73 N HA -0.086 4.654 4.740 0.000 0.000 0.188 73 N C 1.586 177.119 175.510 0.038 0.000 1.024 73 N CA 1.519 54.580 53.050 0.018 0.000 0.852 73 N CB -0.455 38.039 38.487 0.011 0.000 1.003 73 N HN 0.474 nan 8.380 nan 0.000 0.424 74 L N 0.402 121.662 121.223 0.061 0.000 2.046 74 L HA -0.100 4.240 4.340 0.000 0.000 0.208 74 L C 2.672 179.647 176.870 0.175 0.000 1.077 74 L CA 1.130 56.056 54.840 0.143 0.000 0.747 74 L CB -0.395 41.722 42.059 0.096 0.000 0.896 74 L HN 0.200 nan 8.230 nan 0.000 0.432 75 R N 0.241 120.792 120.500 0.085 0.000 2.091 75 R HA -0.249 4.091 4.340 0.000 0.000 0.238 75 R C 2.255 178.608 176.300 0.087 0.000 1.136 75 R CA 1.883 58.030 56.100 0.078 0.000 0.959 75 R CB -0.103 30.219 30.300 0.037 0.000 0.856 75 R HN 0.209 nan 8.270 nan 0.000 0.437 76 E N -0.199 120.033 120.200 0.053 0.000 2.077 76 E HA -0.127 4.224 4.350 0.000 0.000 0.193 76 E C 1.679 178.288 176.600 0.016 0.000 0.989 76 E CA 2.253 58.672 56.400 0.031 0.000 0.800 76 E CB -0.309 29.398 29.700 0.013 0.000 0.746 76 E HN 0.316 nan 8.360 nan 0.000 0.452 77 T N -0.248 114.302 114.554 -0.006 0.000 2.708 77 T HA -0.101 4.249 4.350 0.000 0.000 0.266 77 T C 1.460 176.038 174.700 -0.203 0.000 1.037 77 T CA 1.463 63.487 62.100 -0.127 0.000 1.146 77 T CB -0.454 68.301 68.868 -0.189 0.000 0.865 77 T HN 0.149 nan 8.240 nan 0.000 0.435 78 F N 1.064 120.996 119.950 -0.029 0.000 2.325 78 F HA 0.148 4.675 4.527 -0.000 0.000 0.299 78 F C 2.536 178.392 175.800 0.094 0.000 1.090 78 F CA 0.505 58.502 58.000 -0.007 0.000 1.392 78 F CB -0.252 38.666 39.000 -0.137 0.000 1.053 78 F HN -0.039 nan 8.300 nan 0.000 0.521 79 R N 0.660 121.269 120.500 0.181 0.000 2.091 79 R HA -0.187 4.153 4.340 0.000 0.000 0.238 79 R C 1.797 178.147 176.300 0.083 0.000 1.136 79 R CA 1.781 57.954 56.100 0.122 0.000 0.959 79 R CB -0.313 30.032 30.300 0.075 0.000 0.856 79 R HN 0.185 nan 8.270 nan 0.000 0.437 80 N N 0.532 119.256 118.700 0.040 0.000 2.459 80 N HA -0.088 4.652 4.740 0.000 0.000 0.181 80 N C 1.313 176.833 175.510 0.017 0.000 1.046 80 N CA 0.792 53.849 53.050 0.011 0.000 0.904 80 N CB 0.081 38.557 38.487 -0.019 0.000 0.964 80 N HN 0.324 nan 8.380 nan 0.000 0.444 81 L N 0.560 121.815 121.223 0.054 0.000 2.592 81 L HA 0.137 4.477 4.340 0.000 0.000 0.227 81 L C 0.103 177.036 176.870 0.105 0.000 1.127 81 L CA 0.061 54.961 54.840 0.099 0.000 0.884 81 L CB 0.062 42.214 42.059 0.155 0.000 1.065 81 L HN -0.063 nan 8.230 nan 0.000 0.457 82 K N -1.906 118.547 120.400 0.088 0.000 3.338 82 K HA -0.192 4.128 4.320 0.000 0.000 0.292 82 K C -0.729 175.835 176.600 -0.059 0.000 1.268 82 K CA 0.681 56.971 56.287 0.005 0.000 0.853 82 K CB -2.637 29.835 32.500 -0.045 0.000 1.342 82 K HN 0.196 nan 8.250 nan 0.000 0.501 83 Y N 1.453 121.799 120.300 0.076 0.000 2.301 83 Y HA 0.181 4.731 4.550 -0.000 0.000 0.328 83 Y C 1.351 177.276 175.900 0.040 0.000 1.242 83 Y CA -0.333 57.807 58.100 0.068 0.000 1.323 83 Y CB 0.697 39.222 38.460 0.107 0.000 1.266 83 Y HN 0.065 nan 8.280 nan 0.000 0.527 84 E N 2.480 122.774 120.200 0.157 0.000 2.003 84 E HA 0.277 4.627 4.350 0.000 0.000 0.279 84 E C -1.427 175.227 176.600 0.090 0.000 1.132 84 E CA -0.306 56.152 56.400 0.096 0.000 0.888 84 E CB 0.247 29.985 29.700 0.063 0.000 1.056 84 E HN 0.396 nan 8.360 nan 0.000 0.399 85 V N 5.906 125.864 119.914 0.073 0.000 2.498 85 V HA 0.314 4.434 4.120 0.000 0.000 0.279 85 V C 0.269 176.368 176.094 0.007 0.000 1.048 85 V CA -0.316 61.998 62.300 0.024 0.000 0.967 85 V CB 1.130 32.977 31.823 0.039 0.000 0.988 85 V HN 0.634 nan 8.190 nan 0.000 0.473 86 R N 3.573 124.063 120.500 -0.017 0.000 2.439 86 R HA 0.436 4.776 4.340 0.000 0.000 0.310 86 R C -0.771 175.514 176.300 -0.026 0.000 0.955 86 R CA -0.649 55.446 56.100 -0.008 0.000 0.853 86 R CB 1.691 31.996 30.300 0.008 0.000 1.171 86 R HN 0.736 nan 8.270 nan 0.000 0.449 87 N N 1.499 120.189 118.700 -0.018 0.000 2.443 87 N HA 0.244 4.984 4.740 0.000 0.000 0.295 87 N C -1.169 174.333 175.510 -0.013 0.000 1.076 87 N CA -0.465 52.572 53.050 -0.022 0.000 0.919 87 N CB 0.907 39.385 38.487 -0.016 0.000 1.176 87 N HN 0.174 nan 8.380 nan 0.000 0.487 88 K N 2.095 122.486 120.400 -0.015 0.000 2.443 88 K HA 0.420 4.740 4.320 0.000 0.000 0.252 88 K C -1.297 175.293 176.600 -0.017 0.000 0.933 88 K CA -0.760 55.520 56.287 -0.011 0.000 0.792 88 K CB 1.428 33.926 32.500 -0.003 0.000 1.185 88 K HN 0.630 nan 8.250 nan 0.000 0.425 89 N N 1.842 120.529 118.700 -0.021 0.000 2.405 89 N HA 0.191 4.931 4.740 0.000 0.000 0.299 89 N C -0.992 174.489 175.510 -0.048 0.000 1.075 89 N CA -0.313 52.716 53.050 -0.034 0.000 0.884 89 N CB 1.065 39.534 38.487 -0.030 0.000 1.194 89 N HN 0.458 nan 8.380 nan 0.000 0.491 90 D N 0.735 121.082 120.400 -0.087 0.000 2.737 90 D HA -0.169 4.471 4.640 0.000 0.000 0.238 90 D C -0.537 175.712 176.300 -0.086 0.000 1.157 90 D CA 0.762 54.682 54.000 -0.134 0.000 0.694 90 D CB -0.906 39.828 40.800 -0.109 0.000 1.021 90 D HN 0.405 nan 8.370 nan 0.000 0.420 91 L N 0.539 121.718 121.223 -0.073 0.000 2.312 91 L HA 0.322 4.662 4.340 0.000 0.000 0.281 91 L C 1.686 178.529 176.870 -0.045 0.000 1.070 91 L CA -0.671 54.148 54.840 -0.035 0.000 0.805 91 L CB 1.291 43.347 42.059 -0.006 0.000 1.174 91 L HN 0.142 nan 8.230 nan 0.000 0.434 92 T N -0.835 113.699 114.554 -0.033 0.000 2.748 92 T HA 0.074 4.424 4.350 0.000 0.000 0.304 92 T C 1.344 176.042 174.700 -0.003 0.000 1.041 92 T CA -0.447 61.625 62.100 -0.046 0.000 1.033 92 T CB 0.652 69.505 68.868 -0.025 0.000 0.995 92 T HN 0.791 nan 8.240 nan 0.000 0.536 93 R N 0.861 121.365 120.500 0.006 0.000 2.105 93 R HA -0.162 4.178 4.340 0.000 0.000 0.239 93 R C 1.707 178.026 176.300 0.032 0.000 1.135 93 R CA 1.832 57.947 56.100 0.025 0.000 0.967 93 R CB -0.652 29.659 30.300 0.017 0.000 0.861 93 R HN 0.720 nan 8.270 nan 0.000 0.442 94 E N 1.183 121.398 120.200 0.025 0.000 2.106 94 E HA -0.131 4.219 4.350 0.000 0.000 0.192 94 E C 1.875 178.492 176.600 0.027 0.000 0.984 94 E CA 1.591 58.009 56.400 0.030 0.000 0.806 94 E CB -0.013 29.704 29.700 0.027 0.000 0.750 94 E HN 0.551 nan 8.360 nan 0.000 0.458 95 E N 0.287 120.500 120.200 0.021 0.000 2.106 95 E HA -0.140 4.210 4.350 0.000 0.000 0.192 95 E C 2.029 178.643 176.600 0.022 0.000 0.984 95 E CA 0.757 57.167 56.400 0.016 0.000 0.806 95 E CB -0.106 29.601 29.700 0.012 0.000 0.750 95 E HN 0.262 nan 8.360 nan 0.000 0.458 96 I N 0.970 121.562 120.570 0.037 0.000 2.127 96 I HA -0.278 3.892 4.170 0.000 0.000 0.241 96 I C 2.544 178.704 176.117 0.072 0.000 1.075 96 I CA 1.181 62.518 61.300 0.061 0.000 1.334 96 I CB -0.513 37.533 38.000 0.076 0.000 1.040 96 I HN 0.084 nan 8.210 nan 0.000 0.405 97 V N -0.974 118.989 119.914 0.081 0.000 2.343 97 V HA -0.274 3.846 4.120 0.000 0.000 0.247 97 V C 2.331 178.405 176.094 -0.033 0.000 1.051 97 V CA 2.080 64.449 62.300 0.114 0.000 1.036 97 V CB -1.093 30.833 31.823 0.172 0.000 0.654 97 V HN 0.526 nan 8.190 nan 0.000 0.451 98 E N 0.484 120.666 120.200 -0.031 0.000 2.077 98 E HA -0.256 4.094 4.350 0.000 0.000 0.193 98 E C 2.138 178.669 176.600 -0.116 0.000 0.989 98 E CA 1.701 58.053 56.400 -0.079 0.000 0.800 98 E CB -0.174 29.506 29.700 -0.033 0.000 0.746 98 E HN 0.550 nan 8.360 nan 0.000 0.452 99 L N 0.746 121.936 121.223 -0.056 0.000 2.017 99 L HA -0.199 4.141 4.340 0.000 0.000 0.208 99 L C 2.294 179.132 176.870 -0.054 0.000 1.073 99 L CA 1.808 56.630 54.840 -0.031 0.000 0.745 99 L CB -0.427 41.646 42.059 0.023 0.000 0.894 99 L HN 0.218 nan 8.230 nan 0.000 0.432 100 M N -0.814 118.747 119.600 -0.065 0.000 2.175 100 M HA -0.151 4.329 4.480 0.000 0.000 0.264 100 M C 2.409 178.377 176.300 -0.552 0.000 1.063 100 M CA 1.450 56.720 55.300 -0.050 0.000 1.119 100 M CB -1.365 31.372 32.600 0.230 0.000 1.377 100 M HN 0.363 nan 8.290 nan 0.000 0.415 101 R N 0.799 120.703 120.500 -0.993 0.000 2.080 101 R HA -0.187 4.153 4.340 0.000 0.000 0.236 101 R C 1.564 177.564 176.300 -0.501 0.000 1.137 101 R CA 2.037 57.455 56.100 -1.136 0.000 0.943 101 R CB -0.116 29.698 30.300 -0.810 0.000 0.846 101 R HN 0.260 nan 8.270 nan 0.000 0.431 102 D N -0.055 120.170 120.400 -0.291 0.000 2.097 102 D HA -0.133 4.507 4.640 0.000 0.000 0.195 102 D C 1.982 178.217 176.300 -0.109 0.000 0.989 102 D CA 1.222 55.127 54.000 -0.157 0.000 0.827 102 D CB -0.271 40.471 40.800 -0.096 0.000 0.966 102 D HN 0.109 nan 8.370 nan 0.000 0.456 103 V N 1.388 121.266 119.914 -0.060 0.000 2.407 103 V HA -0.225 3.895 4.120 0.000 0.000 0.248 103 V C 2.562 178.697 176.094 0.068 0.000 1.055 103 V CA 1.970 64.308 62.300 0.064 0.000 1.049 103 V CB -0.686 31.271 31.823 0.223 0.000 0.662 103 V HN 0.287 nan 8.190 nan 0.000 0.455 104 S N -0.326 115.245 115.700 -0.215 0.000 2.447 104 S HA -0.152 4.318 4.470 0.000 0.000 0.233 104 S C 1.744 176.245 174.600 -0.164 0.000 1.006 104 S CA 1.056 58.995 58.200 -0.434 0.000 0.957 104 S CB -0.352 62.267 63.200 -0.968 0.000 0.773 104 S HN 0.649 nan 8.310 nan 0.000 0.507 105 K N 0.927 121.251 120.400 -0.126 0.000 2.393 105 K HA 0.203 4.523 4.320 0.000 0.000 0.193 105 K C 0.240 176.811 176.600 -0.049 0.000 1.026 105 K CA 0.044 56.285 56.287 -0.077 0.000 1.064 105 K CB 0.201 32.646 32.500 -0.092 0.000 0.833 105 K HN 0.598 nan 8.250 nan 0.000 0.521 106 E N 1.544 121.710 120.200 -0.057 0.000 2.408 106 E HA -0.056 4.294 4.350 0.000 0.000 0.259 106 E C -0.358 176.158 176.600 -0.140 0.000 1.110 106 E CA -0.082 56.228 56.400 -0.150 0.000 0.929 106 E CB 0.431 29.950 29.700 -0.303 0.000 0.971 106 E HN -0.039 nan 8.360 nan 0.000 0.438 107 D N 1.112 121.419 120.400 -0.154 0.000 2.374 107 D HA 0.003 4.643 4.640 0.000 0.000 0.240 107 D C -0.044 176.164 176.300 -0.152 0.000 1.229 107 D CA 0.092 54.039 54.000 -0.088 0.000 0.895 107 D CB 0.181 40.950 40.800 -0.052 0.000 1.046 107 D HN 0.420 nan 8.370 nan 0.000 0.498 108 H N 1.886 120.938 119.070 -0.031 0.000 2.517 108 H HA 0.017 4.574 4.556 0.000 0.000 0.282 108 H C 1.735 177.014 175.328 -0.080 0.000 1.023 108 H CA 0.226 56.249 56.048 -0.042 0.000 1.169 108 H CB 0.427 30.166 29.762 -0.038 0.000 1.454 108 H HN 0.401 nan 8.280 nan 0.000 0.556 109 S N 1.081 116.800 115.700 0.032 0.000 2.400 109 S HA -0.154 4.316 4.470 0.000 0.000 0.232 109 S C 1.606 176.196 174.600 -0.016 0.000 1.025 109 S CA 0.968 59.173 58.200 0.008 0.000 0.993 109 S CB -0.110 63.115 63.200 0.041 0.000 0.808 109 S HN 0.332 nan 8.310 nan 0.000 0.478 110 K N 0.744 121.151 120.400 0.012 0.000 2.437 110 K HA 0.242 4.562 4.320 0.000 0.000 0.198 110 K C 0.077 176.692 176.600 0.024 0.000 1.024 110 K CA -0.059 56.277 56.287 0.081 0.000 1.148 110 K CB 0.274 32.821 32.500 0.078 0.000 0.860 110 K HN 0.331 nan 8.250 nan 0.000 0.515 111 R N -0.142 120.285 120.500 -0.121 0.000 2.460 111 R HA 0.235 4.575 4.340 0.000 0.000 0.303 111 R C 0.501 176.595 176.300 -0.343 0.000 0.968 111 R CA -0.312 55.721 56.100 -0.111 0.000 0.889 111 R CB 1.632 31.954 30.300 0.037 0.000 1.123 111 R HN -0.079 nan 8.270 nan 0.000 0.455 112 S N 0.340 115.940 115.700 -0.167 0.000 2.436 112 S HA -0.042 4.428 4.470 0.000 0.000 0.228 112 S C 0.600 175.146 174.600 -0.090 0.000 1.014 112 S CA 0.832 58.965 58.200 -0.111 0.000 0.950 112 S CB 0.120 63.386 63.200 0.110 0.000 0.784 112 S HN 0.796 nan 8.310 nan 0.000 0.504 113 S N -0.357 115.327 115.700 -0.026 0.000 2.661 113 S HA 0.701 5.171 4.470 0.000 0.000 0.268 113 S C -1.686 173.001 174.600 0.145 0.000 1.162 113 S CA -0.957 57.258 58.200 0.026 0.000 0.817 113 S CB 1.295 64.538 63.200 0.072 0.000 1.141 113 S HN 0.140 nan 8.310 nan 0.000 0.477 114 F N 0.744 120.635 119.950 -0.098 0.000 2.581 114 F HA 0.765 5.292 4.527 -0.000 0.000 0.311 114 F C -1.788 173.803 175.800 -0.349 0.000 1.113 114 F CA -0.582 57.306 58.000 -0.187 0.000 0.935 114 F CB 1.885 40.688 39.000 -0.328 0.000 1.232 114 F HN 0.627 nan 8.300 nan 0.000 0.445 115 V N 5.123 124.242 119.914 -1.324 0.000 2.588 115 V HA 0.513 4.633 4.120 0.000 0.000 0.304 115 V C -0.997 174.134 176.094 -1.606 0.000 1.042 115 V CA -0.879 60.636 62.300 -1.309 0.000 0.877 115 V CB 1.580 32.728 31.823 -1.125 0.000 0.996 115 V HN 1.010 nan 8.190 nan 0.000 0.425 116 C N 5.666 124.164 119.300 -1.337 0.000 2.441 116 C HA 0.848 5.308 4.460 0.000 0.000 0.318 116 C C -0.602 174.079 174.990 -0.515 0.000 1.222 116 C CA -0.183 58.319 59.018 -0.861 0.000 1.474 116 C CB 0.806 28.115 27.740 -0.717 0.000 2.125 116 C HN 0.727 nan 8.230 nan 0.000 0.479 117 V N 7.266 126.966 119.914 -0.356 0.000 2.448 117 V HA 0.508 4.628 4.120 0.000 0.000 0.295 117 V C -0.324 175.718 176.094 -0.086 0.000 1.025 117 V CA -0.382 61.790 62.300 -0.213 0.000 0.859 117 V CB 1.508 33.186 31.823 -0.241 0.000 0.988 117 V HN 0.774 nan 8.190 nan 0.000 0.431 118 L N 6.178 127.392 121.223 -0.015 0.000 2.319 118 L HA 0.602 4.942 4.340 0.000 0.000 0.281 118 L C -0.842 176.049 176.870 0.034 0.000 1.005 118 L CA -0.372 54.488 54.840 0.034 0.000 0.828 118 L CB 1.518 43.625 42.059 0.080 0.000 1.227 118 L HN 0.450 nan 8.230 nan 0.000 0.415 119 L N 3.253 124.497 121.223 0.036 0.000 2.318 119 L HA 0.670 5.010 4.340 0.000 0.000 0.277 119 L C -0.103 176.812 176.870 0.075 0.000 1.008 119 L CA -0.003 54.858 54.840 0.036 0.000 0.846 119 L CB 1.537 43.605 42.059 0.014 0.000 1.220 119 L HN 0.625 nan 8.230 nan 0.000 0.423 120 S N 0.070 115.823 115.700 0.088 0.000 2.655 120 S HA 0.440 4.910 4.470 0.000 0.000 0.266 120 S C -1.009 173.618 174.600 0.045 0.000 1.149 120 S CA -0.733 57.569 58.200 0.171 0.000 0.818 120 S CB 1.118 64.500 63.200 0.302 0.000 1.130 120 S HN 0.573 nan 8.310 nan 0.000 0.476 121 H N 0.181 119.317 119.070 0.110 0.000 2.757 121 H HA 0.527 5.083 4.556 0.000 0.000 0.370 121 H C 0.647 176.140 175.328 0.275 0.000 1.172 121 H CA 0.982 57.019 56.048 -0.019 0.000 1.426 121 H CB 0.638 30.116 29.762 -0.474 0.000 1.438 121 H HN 0.844 nan 8.280 nan 0.000 0.612 122 G N 0.234 109.268 108.800 0.390 0.000 2.608 122 G HA2 0.461 4.421 3.960 0.000 0.000 0.291 122 G HA3 0.461 4.421 3.960 0.000 0.000 0.291 122 G C -1.281 173.794 174.900 0.291 0.000 1.425 122 G CA -0.693 44.626 45.100 0.365 0.000 0.787 122 G HN 0.535 nan 8.290 nan 0.000 0.484 123 E N -0.870 119.444 120.200 0.190 0.000 2.459 123 E HA 0.407 4.757 4.350 0.000 0.000 0.275 123 E C -1.175 175.458 176.600 0.055 0.000 0.987 123 E CA -1.019 55.452 56.400 0.118 0.000 0.828 123 E CB 2.038 31.813 29.700 0.125 0.000 1.428 123 E HN 0.427 nan 8.360 nan 0.000 0.457 124 E N 0.170 120.390 120.200 0.034 0.000 2.493 124 E HA 0.160 4.510 4.350 0.000 0.000 0.255 124 E C 0.643 177.241 176.600 -0.004 0.000 0.999 124 E CA 1.667 58.076 56.400 0.015 0.000 0.934 124 E CB -0.068 29.638 29.700 0.009 0.000 0.940 124 E HN 0.711 nan 8.360 nan 0.000 0.473 125 G N 3.814 112.608 108.800 -0.011 0.000 2.184 125 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 125 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 125 G C 0.212 175.084 174.900 -0.047 0.000 0.975 125 G CA 0.322 45.404 45.100 -0.030 0.000 0.642 125 G HN 0.504 nan 8.290 nan 0.000 0.536 126 I N -0.259 120.283 120.570 -0.046 0.000 2.686 126 I HA 0.683 4.853 4.170 0.000 0.000 0.295 126 I C -0.703 175.375 176.117 -0.066 0.000 1.114 126 I CA -1.246 59.992 61.300 -0.104 0.000 1.038 126 I CB 2.056 39.945 38.000 -0.184 0.000 1.238 126 I HN 0.047 nan 8.210 nan 0.000 0.420 127 I N 4.600 125.117 120.570 -0.087 0.000 2.646 127 I HA 0.494 4.664 4.170 0.000 0.000 0.299 127 I C -1.345 174.752 176.117 -0.034 0.000 1.036 127 I CA -0.271 61.045 61.300 0.026 0.000 1.074 127 I CB 1.633 39.678 38.000 0.074 0.000 1.258 127 I HN 0.211 nan 8.210 nan 0.000 0.430 128 F N 4.901 124.937 119.950 0.143 0.000 2.410 128 F HA 0.620 5.146 4.527 -0.000 0.000 0.349 128 F C 1.115 177.059 175.800 0.239 0.000 1.117 128 F CA -0.074 58.041 58.000 0.190 0.000 1.104 128 F CB 1.289 40.423 39.000 0.224 0.000 1.122 128 F HN 0.545 nan 8.300 nan 0.000 0.483 129 G N 0.595 109.566 108.800 0.286 0.000 2.651 129 G HA2 0.269 4.229 3.960 0.000 0.000 0.260 129 G HA3 0.269 4.229 3.960 0.000 0.000 0.260 129 G C 0.920 175.971 174.900 0.251 0.000 1.216 129 G CA -0.005 45.210 45.100 0.191 0.000 0.913 129 G HN 0.720 nan 8.290 nan 0.000 0.535 130 T N -1.886 112.651 114.554 -0.029 0.000 3.007 130 T HA -0.132 4.218 4.350 0.000 0.000 0.270 130 T C 1.360 175.940 174.700 -0.200 0.000 1.107 130 T CA 1.383 63.376 62.100 -0.178 0.000 1.118 130 T CB -0.135 68.531 68.868 -0.336 0.000 0.889 130 T HN 0.582 nan 8.240 nan 0.000 0.506 131 N N 0.993 119.561 118.700 -0.220 0.000 2.177 131 N HA 0.399 5.139 4.740 0.000 0.000 0.218 131 N C 0.567 176.117 175.510 0.065 0.000 1.182 131 N CA 0.164 53.105 53.050 -0.182 0.000 0.882 131 N CB 0.777 39.097 38.487 -0.279 0.000 1.052 131 N HN 0.648 nan 8.380 nan 0.000 0.519 132 G N 0.407 109.329 108.800 0.203 0.000 2.361 132 G HA2 0.142 4.102 3.960 0.000 0.000 0.305 132 G HA3 0.142 4.102 3.960 0.000 0.000 0.305 132 G C -3.573 171.384 174.900 0.095 0.000 1.367 132 G CA -0.931 44.310 45.100 0.235 0.000 0.951 132 G HN 0.019 nan 8.290 nan 0.000 0.615 133 P HA 0.540 nan 4.420 nan 0.000 0.276 133 P C -0.547 176.608 177.300 -0.242 0.000 1.244 133 P CA -0.321 62.442 63.100 -0.561 0.000 0.801 133 P CB 1.792 33.052 31.700 -0.733 0.000 1.006 134 V N 1.952 121.736 119.914 -0.216 0.000 2.531 134 V HA 0.194 4.314 4.120 0.000 0.000 0.301 134 V C -0.095 175.935 176.094 -0.108 0.000 1.034 134 V CA -0.655 61.587 62.300 -0.097 0.000 0.865 134 V CB 1.525 33.337 31.823 -0.017 0.000 0.995 134 V HN 0.432 nan 8.190 nan 0.000 0.424 135 D N 2.657 123.005 120.400 -0.086 0.000 2.425 135 D HA 0.098 4.738 4.640 0.000 0.000 0.247 135 D C 0.894 177.158 176.300 -0.060 0.000 1.147 135 D CA -0.122 53.829 54.000 -0.081 0.000 0.879 135 D CB 1.497 42.252 40.800 -0.076 0.000 1.179 135 D HN 0.375 nan 8.370 nan 0.000 0.456 136 L N 3.873 125.059 121.223 -0.062 0.000 2.079 136 L HA -0.198 4.142 4.340 0.000 0.000 0.210 136 L C 1.987 178.799 176.870 -0.097 0.000 1.081 136 L CA 1.871 56.672 54.840 -0.064 0.000 0.752 136 L CB -0.392 41.624 42.059 -0.070 0.000 0.896 136 L HN 0.306 nan 8.230 nan 0.000 0.433 137 K N -0.276 120.065 120.400 -0.100 0.000 2.147 137 K HA -0.229 4.091 4.320 0.000 0.000 0.205 137 K C 2.207 178.726 176.600 -0.135 0.000 1.049 137 K CA 1.498 57.714 56.287 -0.119 0.000 0.936 137 K CB -0.152 32.286 32.500 -0.103 0.000 0.722 137 K HN 0.273 nan 8.250 nan 0.000 0.446 138 K N 0.174 120.504 120.400 -0.118 0.000 2.057 138 K HA -0.093 4.227 4.320 0.000 0.000 0.207 138 K C 1.853 178.369 176.600 -0.140 0.000 1.049 138 K CA 1.558 57.744 56.287 -0.168 0.000 0.931 138 K CB -0.085 32.361 32.500 -0.090 0.000 0.714 138 K HN 0.134 nan 8.250 nan 0.000 0.440 139 I N 0.733 121.331 120.570 0.048 0.000 2.163 139 I HA -0.269 3.901 4.170 0.000 0.000 0.240 139 I C 2.446 178.736 176.117 0.288 0.000 1.081 139 I CA 1.784 63.247 61.300 0.270 0.000 1.353 139 I CB -0.580 37.548 38.000 0.213 0.000 1.054 139 I HN 0.376 nan 8.210 nan 0.000 0.407 140 T N -1.825 112.717 114.554 -0.020 0.000 2.951 140 T HA -0.070 4.280 4.350 0.000 0.000 0.268 140 T C 1.671 176.408 174.700 0.061 0.000 1.073 140 T CA 0.984 63.013 62.100 -0.118 0.000 1.134 140 T CB -0.452 68.122 68.868 -0.490 0.000 0.884 140 T HN 0.168 nan 8.240 nan 0.000 0.479 141 N N 1.075 119.720 118.700 -0.090 0.000 2.289 141 N HA 0.022 4.762 4.740 0.000 0.000 0.184 141 N C 1.174 176.579 175.510 -0.175 0.000 1.016 141 N CA 0.685 53.636 53.050 -0.164 0.000 0.872 141 N CB -0.671 37.646 38.487 -0.284 0.000 0.973 141 N HN 0.440 nan 8.380 nan 0.000 0.433 142 F N -0.493 119.394 119.950 -0.104 0.000 2.333 142 F HA -0.063 4.465 4.527 0.000 0.000 0.300 142 F C 1.244 176.703 175.800 -0.569 0.000 1.083 142 F CA 0.735 58.516 58.000 -0.365 0.000 1.395 142 F CB -0.441 38.226 39.000 -0.556 0.000 1.056 142 F HN -0.004 nan 8.300 nan 0.000 0.529 143 F N -0.819 119.197 119.950 0.109 0.000 2.664 143 F HA 0.235 4.762 4.527 -0.000 0.000 0.303 143 F C 1.117 176.924 175.800 0.011 0.000 1.092 143 F CA -0.612 57.403 58.000 0.026 0.000 1.305 143 F CB -0.412 38.642 39.000 0.091 0.000 1.054 143 F HN -0.392 nan 8.300 nan 0.000 0.565 144 R N 0.196 120.752 120.500 0.094 0.000 2.758 144 R HA 0.028 4.368 4.340 0.000 0.000 0.263 144 R C 1.800 178.124 176.300 0.040 0.000 1.010 144 R CA 0.544 56.674 56.100 0.051 0.000 1.114 144 R CB 0.100 30.397 30.300 -0.004 0.000 0.985 144 R HN 0.350 nan 8.270 nan 0.000 0.439 145 G N 1.440 110.265 108.800 0.041 0.000 2.462 145 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 145 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 145 G C 0.801 175.712 174.900 0.018 0.000 1.121 145 G CA 1.093 46.214 45.100 0.035 0.000 0.758 145 G HN 0.818 nan 8.290 nan 0.000 0.559 146 D N -0.252 120.152 120.400 0.007 0.000 2.333 146 D HA 0.013 4.653 4.640 0.000 0.000 0.208 146 D C 2.164 178.457 176.300 -0.012 0.000 0.984 146 D CA 0.206 54.205 54.000 -0.001 0.000 0.873 146 D CB -0.255 40.542 40.800 -0.005 0.000 0.935 146 D HN 0.336 nan 8.370 nan 0.000 0.521 147 R N -0.899 119.589 120.500 -0.020 0.000 2.279 147 R HA 0.227 4.567 4.340 0.000 0.000 0.195 147 R C 0.104 176.373 176.300 -0.051 0.000 0.905 147 R CA 0.059 56.138 56.100 -0.035 0.000 1.044 147 R CB 0.673 30.943 30.300 -0.049 0.000 1.056 147 R HN 0.101 nan 8.270 nan 0.000 0.535 148 C N 2.268 121.538 119.300 -0.050 0.000 2.816 148 C HA 0.383 4.843 4.460 0.000 0.000 0.255 148 C C 1.327 176.303 174.990 -0.023 0.000 1.141 148 C CA -0.789 58.190 59.018 -0.065 0.000 1.554 148 C CB 0.016 27.676 27.740 -0.133 0.000 1.778 148 C HN 0.322 nan 8.230 nan 0.000 0.429 149 R N 1.693 122.190 120.500 -0.006 0.000 2.148 149 R HA -0.050 4.290 4.340 0.000 0.000 0.227 149 R C 2.170 178.480 176.300 0.016 0.000 1.103 149 R CA 1.533 57.639 56.100 0.008 0.000 0.983 149 R CB -0.448 29.859 30.300 0.012 0.000 0.874 149 R HN 0.839 nan 8.270 nan 0.000 0.451 150 S N -0.206 115.509 115.700 0.025 0.000 2.607 150 S HA 0.076 4.546 4.470 0.000 0.000 0.224 150 S C 1.669 176.270 174.600 0.002 0.000 0.969 150 S CA 0.320 58.543 58.200 0.038 0.000 0.927 150 S CB -0.089 63.164 63.200 0.088 0.000 0.772 150 S HN 0.207 nan 8.310 nan 0.000 0.533 151 L N 1.108 122.308 121.223 -0.038 0.000 2.766 151 L HA 0.219 4.559 4.340 0.000 0.000 0.242 151 L C 0.124 176.986 176.870 -0.014 0.000 1.136 151 L CA -0.163 54.634 54.840 -0.071 0.000 0.933 151 L CB 0.013 41.986 42.059 -0.142 0.000 1.241 151 L HN 0.166 nan 8.230 nan 0.000 0.522 152 T N 0.605 115.166 114.554 0.011 0.000 2.908 152 T HA 0.244 4.594 4.350 0.000 0.000 0.301 152 T C 1.268 176.005 174.700 0.061 0.000 1.019 152 T CA 0.949 63.072 62.100 0.039 0.000 1.152 152 T CB 0.901 69.793 68.868 0.040 0.000 0.966 152 T HN 0.545 nan 8.240 nan 0.000 0.540 153 G N 2.692 111.547 108.800 0.091 0.000 2.179 153 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 153 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 153 G C 0.035 175.040 174.900 0.176 0.000 0.977 153 G CA 0.182 45.373 45.100 0.152 0.000 0.641 153 G HN 0.677 nan 8.290 nan 0.000 0.533 154 K N 1.151 121.577 120.400 0.043 0.000 2.203 154 K HA 0.541 4.861 4.320 0.000 0.000 0.251 154 K C -2.577 173.872 176.600 -0.252 0.000 0.944 154 K CA -2.083 54.146 56.287 -0.097 0.000 0.829 154 K CB 2.362 34.802 32.500 -0.100 0.000 1.125 154 K HN 0.007 nan 8.250 nan 0.000 0.430 155 P HA 0.106 nan 4.420 nan 0.000 0.276 155 P C -1.338 175.860 177.300 -0.171 0.000 1.230 155 P CA -0.249 62.572 63.100 -0.465 0.000 0.776 155 P CB 0.567 31.852 31.700 -0.692 0.000 0.888 156 K N 2.730 123.091 120.400 -0.064 0.000 2.507 156 K HA 0.421 4.741 4.320 0.000 0.000 0.253 156 K C -0.751 175.830 176.600 -0.032 0.000 0.969 156 K CA -0.823 55.469 56.287 0.009 0.000 0.908 156 K CB 1.195 33.801 32.500 0.176 0.000 1.127 156 K HN 0.299 nan 8.250 nan 0.000 0.437 157 L N 3.966 125.012 121.223 -0.296 0.000 2.287 157 L HA 0.547 4.887 4.340 0.000 0.000 0.287 157 L C -1.632 174.897 176.870 -0.569 0.000 1.022 157 L CA -0.248 54.432 54.840 -0.267 0.000 0.814 157 L CB 0.359 42.267 42.059 -0.250 0.000 1.217 157 L HN 0.389 nan 8.230 nan 0.000 0.420 158 F N 6.030 125.894 119.950 -0.143 0.000 2.449 158 F HA 0.548 5.075 4.527 0.000 0.000 0.342 158 F C -0.068 175.669 175.800 -0.106 0.000 1.127 158 F CA -0.399 57.517 58.000 -0.140 0.000 0.975 158 F CB 1.429 40.384 39.000 -0.075 0.000 1.146 158 F HN 0.271 nan 8.300 nan 0.000 0.444 159 I N 5.452 126.005 120.570 -0.028 0.000 2.362 159 I HA 0.407 4.577 4.170 0.000 0.000 0.289 159 I C -0.942 175.182 176.117 0.012 0.000 0.994 159 I CA -0.569 60.718 61.300 -0.022 0.000 1.158 159 I CB 1.324 39.274 38.000 -0.083 0.000 1.315 159 I HN 0.360 nan 8.210 nan 0.000 0.451 160 I N 6.067 126.659 120.570 0.036 0.000 2.448 160 I HA 0.214 4.384 4.170 0.000 0.000 0.281 160 I C -0.297 175.841 176.117 0.035 0.000 1.027 160 I CA -0.464 60.864 61.300 0.046 0.000 1.111 160 I CB 1.553 39.588 38.000 0.059 0.000 1.236 160 I HN 0.428 nan 8.210 nan 0.000 0.452 161 Q N 5.980 125.798 119.800 0.030 0.000 2.430 161 Q HA 0.848 5.188 4.340 0.000 0.000 0.245 161 Q C -1.131 174.889 176.000 0.034 0.000 1.021 161 Q CA -0.294 55.524 55.803 0.025 0.000 0.867 161 Q CB 1.129 29.875 28.738 0.014 0.000 1.210 161 Q HN 0.772 nan 8.270 nan 0.000 0.487 162 A N 2.369 125.214 122.820 0.041 0.000 2.599 162 A HA 0.515 4.835 4.320 0.000 0.000 0.294 162 A C -0.773 176.848 177.584 0.061 0.000 1.055 162 A CA -0.787 51.287 52.037 0.061 0.000 0.683 162 A CB 0.473 19.530 19.000 0.095 0.000 1.278 162 A HN 0.683 nan 8.150 nan 0.000 0.412 163 C N 0.468 119.814 119.300 0.075 0.000 2.703 163 C HA 0.371 4.831 4.460 0.000 0.000 0.411 163 C C 1.538 176.569 174.990 0.069 0.000 1.290 163 C CA 0.099 59.157 59.018 0.067 0.000 2.054 163 C CB -0.291 27.492 27.740 0.071 0.000 2.732 163 C HN 0.812 nan 8.230 nan 0.000 0.650 164 R N 1.058 121.588 120.500 0.049 0.000 2.662 164 R HA 0.430 4.770 4.340 0.000 0.000 0.396 164 R C 0.532 176.853 176.300 0.034 0.000 1.096 164 R CA 0.427 56.551 56.100 0.040 0.000 1.081 164 R CB 0.481 30.798 30.300 0.029 0.000 1.382 164 R HN 1.062 nan 8.270 nan 0.000 0.580 165 G N -0.362 108.462 108.800 0.039 0.000 2.302 165 G HA2 -0.183 3.777 3.960 0.000 0.000 0.276 165 G HA3 -0.183 3.777 3.960 0.000 0.000 0.276 165 G C -0.263 174.650 174.900 0.023 0.000 1.316 165 G CA -0.147 44.970 45.100 0.029 0.000 0.988 165 G HN -0.072 nan 8.290 nan 0.000 0.479 166 T N 0.016 114.578 114.554 0.015 0.000 3.145 166 T HA 0.372 4.722 4.350 0.000 0.000 0.281 166 T C 0.394 175.098 174.700 0.006 0.000 1.003 166 T CA 0.762 62.867 62.100 0.008 0.000 0.901 166 T CB -0.308 68.562 68.868 0.004 0.000 1.112 166 T HN 0.458 nan 8.240 nan 0.000 0.535 167 E N 1.127 121.332 120.200 0.008 0.000 2.373 167 E HA 0.429 4.779 4.350 0.000 0.000 0.263 167 E C -0.817 175.787 176.600 0.007 0.000 1.073 167 E CA -0.234 56.170 56.400 0.006 0.000 0.894 167 E CB 1.286 30.990 29.700 0.007 0.000 1.008 167 E HN 0.358 nan 8.360 nan 0.000 0.420 168 L N 1.817 123.043 121.223 0.005 0.000 2.346 168 L HA 0.280 4.621 4.340 0.000 0.000 0.276 168 L C -0.285 176.587 176.870 0.004 0.000 1.006 168 L CA -0.815 54.028 54.840 0.005 0.000 0.817 168 L CB 1.697 43.758 42.059 0.003 0.000 1.272 168 L HN 0.441 nan 8.230 nan 0.000 0.421 169 D N 1.630 122.033 120.400 0.005 0.000 2.359 169 D HA 0.125 4.765 4.640 0.000 0.000 0.230 169 D C 0.837 177.139 176.300 0.004 0.000 1.118 169 D CA -0.491 53.512 54.000 0.005 0.000 0.844 169 D CB 1.585 42.388 40.800 0.006 0.000 1.059 169 D HN 0.726 nan 8.370 nan 0.000 0.493 170 C N 2.600 121.902 119.300 0.003 0.000 2.481 170 C HA 0.486 4.946 4.460 0.000 0.000 0.275 170 C C 1.348 176.339 174.990 0.003 0.000 1.419 170 C CA 0.154 59.173 59.018 0.003 0.000 1.773 170 C CB -1.341 26.400 27.740 0.002 0.000 1.862 170 C HN 0.764 nan 8.230 nan 0.000 0.530 171 G N 0.593 109.395 108.800 0.003 0.000 2.860 171 G HA2 0.022 3.982 3.960 0.000 0.000 0.553 171 G HA3 0.022 3.982 3.960 0.000 0.000 0.553 171 G C -1.163 173.738 174.900 0.003 0.000 1.439 171 G CA 0.086 45.188 45.100 0.003 0.000 0.879 171 G HN 1.205 nan 8.290 nan 0.000 0.545 172 I N -0.570 120.001 120.570 0.003 0.000 2.656 172 I HA 0.681 4.851 4.170 0.000 0.000 0.292 172 I C -0.112 176.007 176.117 0.002 0.000 1.144 172 I CA -1.156 60.145 61.300 0.002 0.000 1.038 172 I CB 1.979 39.981 38.000 0.002 0.000 1.244 172 I HN 0.915 nan 8.210 nan 0.000 0.420 173 E N 3.766 123.968 120.200 0.002 0.000 2.413 173 E HA 0.343 4.693 4.350 0.000 0.000 0.263 173 E C -0.380 176.221 176.600 0.002 0.000 1.015 173 E CA 0.239 56.640 56.400 0.002 0.000 0.916 173 E CB 0.599 30.300 29.700 0.001 0.000 0.947 173 E HN 0.676 nan 8.360 nan 0.000 0.440 174 T N 0.000 114.555 114.554 0.002 0.000 3.816 174 T HA 0.000 4.350 4.350 0.000 0.000 0.228 174 T CA 0.000 62.101 62.100 0.002 0.000 1.349 174 T CB 0.000 68.869 68.868 0.002 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658