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 2g3y_1_A DATA FIRST_RESID 73 DATA SEQUENCE NTYYRVVLIG EQGVGKSTLA NIFAGVHDSM DSDXXXLGED TYERTLMVDG DATA SEQUENCE ESATIILLDM WENKGENEWL HDHCMQVGDA YLIVYSITDR ASFEKASELR DATA SEQUENCE IQLRRARQTE DIPIILVGNK SDLVRCREVS VSEGRACAVV FDCKFIETSA DATA SEQUENCE AVQHNVKELF EGIVRQVRLR RD 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 73 N HA 0.000 nan 4.740 nan 0.000 0.220 73 N C 0.000 175.349 175.510 -0.269 0.000 1.280 73 N CA 0.000 52.917 53.050 -0.222 0.000 0.885 73 N CB 0.000 38.273 38.487 -0.356 0.000 1.341 74 T N 0.696 115.047 114.554 -0.338 0.000 3.500 74 T HA 0.200 4.265 4.350 -0.474 0.000 0.244 74 T C -0.336 174.249 174.700 -0.191 0.000 0.962 74 T CA 0.403 62.354 62.100 -0.247 0.000 0.932 74 T CB -1.139 67.661 68.868 -0.114 0.000 1.096 74 T HN 0.231 nan 8.240 nan 0.000 0.617 75 Y N 0.477 120.714 120.300 -0.105 0.000 2.320 75 Y HA 0.390 4.655 4.550 -0.474 0.000 0.324 75 Y C -0.141 175.663 175.900 -0.160 0.000 1.190 75 Y CA -1.528 56.562 58.100 -0.017 0.000 1.215 75 Y CB 0.885 39.344 38.460 -0.001 0.000 1.221 75 Y HN 0.190 nan 8.280 nan 0.000 0.486 76 Y N 1.962 122.385 120.300 0.205 0.000 2.464 76 Y HA 0.413 4.677 4.550 -0.475 0.000 0.326 76 Y C -0.351 175.594 175.900 0.074 0.000 0.969 76 Y CA -1.206 56.960 58.100 0.110 0.000 1.270 76 Y CB 0.674 39.192 38.460 0.096 0.000 1.103 76 Y HN 0.349 nan 8.280 nan 0.000 0.491 77 R N 2.318 122.889 120.500 0.117 0.000 2.202 77 R HA 0.570 4.625 4.340 -0.474 0.000 0.334 77 R C -1.067 175.220 176.300 -0.021 0.000 1.036 77 R CA -0.565 55.556 56.100 0.033 0.000 0.878 77 R CB 0.881 31.172 30.300 -0.016 0.000 1.067 77 R HN 0.317 nan 8.270 nan 0.000 0.457 78 V N 4.215 124.126 119.914 -0.005 0.000 2.409 78 V HA 0.310 4.146 4.120 -0.474 0.000 0.291 78 V C -0.078 175.967 176.094 -0.081 0.000 1.020 78 V CA -0.927 61.343 62.300 -0.051 0.000 0.848 78 V CB 1.843 33.707 31.823 0.068 0.000 0.990 78 V HN 0.422 nan 8.190 nan 0.000 0.430 79 V N 6.298 126.083 119.914 -0.215 0.000 2.394 79 V HA 0.424 4.259 4.120 -0.474 0.000 0.282 79 V C -0.060 175.992 176.094 -0.070 0.000 1.031 79 V CA -0.458 61.757 62.300 -0.142 0.000 0.881 79 V CB 1.620 33.298 31.823 -0.243 0.000 0.982 79 V HN 0.662 nan 8.190 nan 0.000 0.451 80 L N 6.854 128.066 121.223 -0.018 0.000 2.264 80 L HA 0.629 4.684 4.340 -0.474 0.000 0.289 80 L C -0.179 176.608 176.870 -0.139 0.000 1.044 80 L CA -0.131 54.681 54.840 -0.046 0.000 0.807 80 L CB 0.989 43.057 42.059 0.016 0.000 1.192 80 L HN 0.668 nan 8.230 nan 0.000 0.425 81 I N 0.409 120.784 120.570 -0.325 0.000 3.042 81 I HA 1.056 4.941 4.170 -0.474 0.000 0.310 81 I C -0.138 175.633 176.117 -0.576 0.000 1.117 81 I CA -0.606 60.203 61.300 -0.817 0.000 1.003 81 I CB 2.458 39.618 38.000 -1.400 0.000 1.228 81 I HN 0.600 nan 8.210 nan 0.000 0.443 82 G N 2.327 110.725 108.800 -0.670 0.000 2.347 82 G HA2 0.180 3.856 3.960 -0.474 0.000 0.321 82 G HA3 0.180 3.856 3.960 -0.474 0.000 0.321 82 G C -1.542 173.421 174.900 0.105 0.000 1.412 82 G CA -0.845 44.156 45.100 -0.165 0.000 0.990 82 G HN 1.048 nan 8.290 nan 0.000 0.637 83 E N 0.190 120.488 120.200 0.163 0.000 2.436 83 E HA 0.299 4.365 4.350 -0.474 0.000 0.262 83 E C 0.810 177.525 176.600 0.191 0.000 1.063 83 E CA 0.058 56.584 56.400 0.209 0.000 0.944 83 E CB 0.512 30.310 29.700 0.163 0.000 0.950 83 E HN 0.604 nan 8.360 nan 0.000 0.444 84 Q N 1.769 121.679 119.800 0.182 0.000 2.361 84 Q HA 0.222 4.277 4.340 -0.474 0.000 0.276 84 Q C 0.575 176.641 176.000 0.110 0.000 1.022 84 Q CA 1.016 56.905 55.803 0.143 0.000 0.898 84 Q CB 0.159 28.966 28.738 0.116 0.000 1.246 84 Q HN 0.870 nan 8.270 nan 0.000 0.410 85 G N 1.766 110.622 108.800 0.094 0.000 2.217 85 G HA2 -0.318 3.358 3.960 -0.474 0.000 0.246 85 G HA3 -0.318 3.358 3.960 -0.474 0.000 0.246 85 G C 0.562 175.504 174.900 0.069 0.000 0.990 85 G CA 0.492 45.637 45.100 0.075 0.000 0.627 85 G HN 0.983 nan 8.290 nan 0.000 0.522 86 V N -1.484 118.476 119.914 0.078 0.000 2.970 86 V HA 0.488 4.324 4.120 -0.474 0.000 0.260 86 V C 1.909 178.019 176.094 0.028 0.000 1.100 86 V CA 1.797 64.134 62.300 0.061 0.000 1.122 86 V CB -0.367 31.504 31.823 0.079 0.000 0.721 86 V HN 2.353 nan 8.190 nan 0.000 0.483 87 G N 0.187 109.007 108.800 0.033 0.000 2.173 87 G HA2 -0.198 3.478 3.960 -0.474 0.000 0.174 87 G HA3 -0.198 3.478 3.960 -0.474 0.000 0.174 87 G C 0.438 175.345 174.900 0.012 0.000 1.025 87 G CA 0.285 45.396 45.100 0.018 0.000 0.706 87 G HN 0.496 nan 8.290 nan 0.000 0.499 88 K N 0.354 120.771 120.400 0.029 0.000 2.025 88 K HA -0.011 4.025 4.320 -0.474 0.000 0.207 88 K C 2.630 179.240 176.600 0.017 0.000 1.049 88 K CA 1.677 57.980 56.287 0.026 0.000 0.933 88 K CB -0.202 32.330 32.500 0.053 0.000 0.714 88 K HN 0.313 nan 8.250 nan 0.000 0.438 89 S N 0.592 116.315 115.700 0.037 0.000 2.368 89 S HA -0.119 4.067 4.470 -0.474 0.000 0.225 89 S C 2.058 176.636 174.600 -0.038 0.000 1.030 89 S CA 1.702 59.917 58.200 0.025 0.000 0.999 89 S CB -0.409 62.840 63.200 0.082 0.000 0.844 89 S HN 0.332 nan 8.310 nan 0.000 0.459 90 T N 3.147 117.696 114.554 -0.007 0.000 2.684 90 T HA -0.034 4.031 4.350 -0.474 0.000 0.267 90 T C 1.737 176.419 174.700 -0.031 0.000 1.036 90 T CA 0.913 63.006 62.100 -0.012 0.000 1.148 90 T CB -0.397 68.475 68.868 0.007 0.000 0.863 90 T HN 0.130 nan 8.240 nan 0.000 0.436 91 L N 1.345 122.557 121.223 -0.019 0.000 2.056 91 L HA 0.095 4.150 4.340 -0.474 0.000 0.207 91 L C 2.667 179.540 176.870 0.004 0.000 1.078 91 L CA 2.028 56.880 54.840 0.020 0.000 0.749 91 L CB -1.639 40.436 42.059 0.027 0.000 0.901 91 L HN 0.264 nan 8.230 nan 0.000 0.433 92 A N -0.005 122.735 122.820 -0.134 0.000 1.877 92 A HA -0.279 3.756 4.320 -0.474 0.000 0.216 92 A C 2.181 179.424 177.584 -0.569 0.000 1.186 92 A CA 1.850 53.645 52.037 -0.403 0.000 0.620 92 A CB -0.949 17.624 19.000 -0.712 0.000 0.822 92 A HN 0.657 nan 8.150 nan 0.000 0.443 93 N N -0.227 118.190 118.700 -0.472 0.000 2.120 93 N HA -0.148 4.308 4.740 -0.474 0.000 0.188 93 N C 1.622 177.069 175.510 -0.104 0.000 1.024 93 N CA 1.574 54.484 53.050 -0.233 0.000 0.852 93 N CB -0.134 38.318 38.487 -0.059 0.000 1.003 93 N HN 0.339 nan 8.380 nan 0.000 0.424 94 I N 0.727 121.261 120.570 -0.060 0.000 2.315 94 I HA -0.198 3.688 4.170 -0.474 0.000 0.248 94 I C 2.125 178.246 176.117 0.007 0.000 1.117 94 I CA 0.773 62.069 61.300 -0.007 0.000 1.404 94 I CB -1.306 36.711 38.000 0.029 0.000 1.071 94 I HN 0.155 nan 8.210 nan 0.000 0.419 95 F N 1.792 121.649 119.950 -0.154 0.000 2.206 95 F HA -0.101 4.144 4.527 -0.471 0.000 0.298 95 F C 2.475 178.139 175.800 -0.227 0.000 1.090 95 F CA 1.430 59.287 58.000 -0.238 0.000 1.323 95 F CB 0.029 38.696 39.000 -0.557 0.000 1.028 95 F HN 0.002 nan 8.300 nan 0.000 0.492 96 A N 0.622 123.242 122.820 -0.332 0.000 1.969 96 A HA 0.264 4.299 4.320 -0.474 0.000 0.218 96 A C 1.634 179.101 177.584 -0.195 0.000 1.169 96 A CA 1.254 53.128 52.037 -0.270 0.000 0.635 96 A CB -1.523 17.489 19.000 0.020 0.000 0.810 96 A HN 0.900 nan 8.150 nan 0.000 0.445 97 G N -1.850 106.867 108.800 -0.138 0.000 2.750 97 G HA2 0.035 3.710 3.960 -0.474 0.000 0.228 97 G HA3 0.035 3.710 3.960 -0.474 0.000 0.228 97 G C 0.073 174.959 174.900 -0.022 0.000 1.367 97 G CA 0.308 45.353 45.100 -0.092 0.000 0.871 97 G HN 1.825 nan 8.290 nan 0.000 0.560 98 V N -2.246 117.654 119.914 -0.024 0.000 2.383 98 V HA 0.743 4.578 4.120 -0.474 0.000 0.275 98 V C 0.283 176.380 176.094 0.005 0.000 1.036 98 V CA -0.383 61.924 62.300 0.012 0.000 0.889 98 V CB 1.309 33.135 31.823 0.005 0.000 0.985 98 V HN 1.122 nan 8.190 nan 0.000 0.459 99 H N 3.054 122.106 119.070 -0.030 0.000 2.487 99 H HA 0.428 4.700 4.556 -0.474 0.000 0.333 99 H C -0.231 175.080 175.328 -0.027 0.000 1.114 99 H CA -0.100 55.926 56.048 -0.035 0.000 1.310 99 H CB 1.480 31.222 29.762 -0.033 0.000 1.462 99 H HN 0.964 nan 8.280 nan 0.000 0.516 100 D N 2.153 122.523 120.400 -0.050 0.000 2.363 100 D HA -0.067 4.289 4.640 -0.474 0.000 0.263 100 D C 0.981 177.376 176.300 0.158 0.000 1.258 100 D CA 0.504 54.521 54.000 0.028 0.000 0.907 100 D CB 0.564 41.331 40.800 -0.056 0.000 1.107 100 D HN 0.615 nan 8.370 nan 0.000 0.495 101 S N 3.952 119.708 115.700 0.093 0.000 2.440 101 S HA -0.223 3.962 4.470 -0.474 0.000 0.238 101 S C 1.764 176.397 174.600 0.055 0.000 1.010 101 S CA 0.599 58.840 58.200 0.068 0.000 0.972 101 S CB -0.224 62.996 63.200 0.032 0.000 0.774 101 S HN 0.530 nan 8.310 nan 0.000 0.501 102 M N 1.558 121.189 119.600 0.050 0.000 2.394 102 M HA 0.193 4.388 4.480 -0.474 0.000 0.264 102 M C 0.419 176.749 176.300 0.049 0.000 1.073 102 M CA 0.434 55.755 55.300 0.036 0.000 1.111 102 M CB -1.606 31.006 32.600 0.021 0.000 1.401 102 M HN 0.280 nan 8.290 nan 0.000 0.448 103 D N 0.956 121.412 120.400 0.093 0.000 2.363 103 D HA 0.064 4.419 4.640 -0.474 0.000 0.263 103 D C 0.607 176.950 176.300 0.072 0.000 1.258 103 D CA 0.253 54.325 54.000 0.120 0.000 0.907 103 D CB 0.810 41.783 40.800 0.289 0.000 1.107 103 D HN 0.009 nan 8.370 nan 0.000 0.495 104 S N 2.692 118.418 115.700 0.043 0.000 2.555 104 S HA -0.049 4.136 4.470 -0.474 0.000 0.230 104 S C 0.423 175.024 174.600 0.002 0.000 0.978 104 S CA 0.067 58.277 58.200 0.016 0.000 0.934 104 S CB -0.017 63.193 63.200 0.016 0.000 0.766 104 S HN 0.568 nan 8.310 nan 0.000 0.533 110 G N -0.412 108.324 108.800 -0.107 0.000 2.830 110 G HA2 0.484 4.159 3.960 -0.474 0.000 0.172 110 G HA3 0.484 4.159 3.960 -0.474 0.000 0.172 110 G C 0.680 175.508 174.900 -0.120 0.000 1.782 110 G CA 1.134 46.173 45.100 -0.103 0.000 0.900 110 G HN 2.049 nan 8.290 nan 0.000 0.389 111 E N 1.011 121.162 120.200 -0.081 0.000 2.383 111 E HA 0.334 4.399 4.350 -0.474 0.000 0.257 111 E C 0.244 176.800 176.600 -0.073 0.000 1.079 111 E CA 0.394 56.754 56.400 -0.066 0.000 0.934 111 E CB -0.989 28.693 29.700 -0.031 0.000 0.978 111 E HN 0.478 nan 8.360 nan 0.000 0.462 112 D N 1.792 122.128 120.400 -0.106 0.000 2.746 112 D HA -0.117 4.239 4.640 -0.474 0.000 0.236 112 D C -0.441 175.790 176.300 -0.115 0.000 1.129 112 D CA 1.613 55.573 54.000 -0.067 0.000 0.691 112 D CB -1.646 39.191 40.800 0.061 0.000 1.077 112 D HN 0.552 nan 8.370 nan 0.000 0.432 113 T N 0.459 114.789 114.554 -0.373 0.000 2.881 113 T HA 0.533 4.599 4.350 -0.474 0.000 0.290 113 T C -0.609 173.778 174.700 -0.523 0.000 1.000 113 T CA -0.518 61.425 62.100 -0.260 0.000 0.978 113 T CB 1.411 70.188 68.868 -0.151 0.000 0.997 113 T HN -0.046 nan 8.240 nan 0.000 0.443 114 Y N 1.270 121.556 120.300 -0.024 0.000 2.409 114 Y HA 0.627 4.893 4.550 -0.474 0.000 0.343 114 Y C 0.268 176.143 175.900 -0.041 0.000 0.973 114 Y CA -1.119 56.962 58.100 -0.032 0.000 1.064 114 Y CB 1.782 40.237 38.460 -0.008 0.000 1.207 114 Y HN 0.619 nan 8.280 nan 0.000 0.452 115 E N 3.979 124.211 120.200 0.053 0.000 2.275 115 E HA 0.732 4.798 4.350 -0.474 0.000 0.270 115 E C -1.397 175.220 176.600 0.029 0.000 0.882 115 E CA -0.972 55.434 56.400 0.010 0.000 0.758 115 E CB 1.714 31.371 29.700 -0.071 0.000 1.195 115 E HN 0.813 nan 8.360 nan 0.000 0.419 116 R N 1.129 121.658 120.500 0.049 0.000 2.634 116 R HA 0.357 4.412 4.340 -0.474 0.000 0.263 116 R C -1.240 175.089 176.300 0.048 0.000 1.060 116 R CA -0.883 55.239 56.100 0.037 0.000 0.898 116 R CB 1.389 31.627 30.300 -0.103 0.000 1.253 116 R HN 0.394 nan 8.270 nan 0.000 0.461 117 T N 1.494 116.078 114.554 0.049 0.000 2.882 117 T HA 0.561 4.626 4.350 -0.474 0.000 0.287 117 T C -0.832 173.871 174.700 0.005 0.000 1.014 117 T CA -0.376 61.757 62.100 0.054 0.000 1.049 117 T CB 0.733 69.635 68.868 0.056 0.000 1.001 117 T HN 0.478 nan 8.240 nan 0.000 0.525 118 L N 4.211 125.450 121.223 0.028 0.000 2.565 118 L HA 0.497 4.553 4.340 -0.474 0.000 0.261 118 L C -1.025 175.852 176.870 0.012 0.000 0.932 118 L CA -0.614 54.238 54.840 0.021 0.000 0.878 118 L CB 2.036 44.151 42.059 0.093 0.000 1.333 118 L HN 0.631 nan 8.230 nan 0.000 0.409 119 M N 4.729 124.332 119.600 0.005 0.000 2.162 119 M HA 0.473 4.669 4.480 -0.474 0.000 0.356 119 M C -0.865 175.434 176.300 -0.003 0.000 1.303 119 M CA -0.193 55.108 55.300 0.001 0.000 1.116 119 M CB 1.016 33.616 32.600 0.000 0.000 1.632 119 M HN 0.350 nan 8.290 nan 0.000 0.469 120 V N 3.501 123.405 119.914 -0.016 0.000 2.577 120 V HA 0.259 4.095 4.120 -0.474 0.000 0.303 120 V C -0.049 176.037 176.094 -0.013 0.000 1.042 120 V CA -0.838 61.448 62.300 -0.023 0.000 0.872 120 V CB 1.941 33.728 31.823 -0.060 0.000 0.998 120 V HN 0.900 nan 8.190 nan 0.000 0.423 121 D N 3.904 124.300 120.400 -0.007 0.000 2.792 121 D HA -0.235 4.121 4.640 -0.474 0.000 0.231 121 D C 1.335 177.637 176.300 0.003 0.000 1.160 121 D CA 1.887 55.886 54.000 -0.001 0.000 0.697 121 D CB -0.955 39.844 40.800 -0.000 0.000 1.070 121 D HN 1.489 nan 8.370 nan 0.000 0.426 122 G N -0.124 108.678 108.800 0.003 0.000 2.284 122 G HA2 -0.329 3.346 3.960 -0.474 0.000 0.230 122 G HA3 -0.329 3.346 3.960 -0.474 0.000 0.230 122 G C 0.111 175.017 174.900 0.009 0.000 1.021 122 G CA 0.405 45.509 45.100 0.006 0.000 0.619 122 G HN 0.553 nan 8.290 nan 0.000 0.510 123 E N 1.049 121.256 120.200 0.012 0.000 2.179 123 E HA 0.582 4.648 4.350 -0.474 0.000 0.275 123 E C 0.008 176.620 176.600 0.020 0.000 0.945 123 E CA -0.120 56.293 56.400 0.022 0.000 0.792 123 E CB 1.247 30.969 29.700 0.037 0.000 1.125 123 E HN 0.157 nan 8.360 nan 0.000 0.397 124 S N 2.166 117.884 115.700 0.031 0.000 2.564 124 S HA 0.504 4.689 4.470 -0.474 0.000 0.278 124 S C -0.761 173.878 174.600 0.064 0.000 1.333 124 S CA -0.238 57.983 58.200 0.035 0.000 1.048 124 S CB 0.663 63.886 63.200 0.039 0.000 0.900 124 S HN 0.528 nan 8.310 nan 0.000 0.505 125 A N 3.892 126.738 122.820 0.042 0.000 2.374 125 A HA 0.629 4.664 4.320 -0.474 0.000 0.305 125 A C -0.291 177.383 177.584 0.150 0.000 1.053 125 A CA -0.709 51.369 52.037 0.068 0.000 0.726 125 A CB 1.402 20.193 19.000 -0.349 0.000 1.229 125 A HN 0.703 nan 8.150 nan 0.000 0.431 126 T N 4.068 118.811 114.554 0.315 0.000 2.762 126 T HA 0.379 4.444 4.350 -0.474 0.000 0.303 126 T C -0.018 174.915 174.700 0.389 0.000 0.977 126 T CA -0.077 62.222 62.100 0.333 0.000 0.961 126 T CB -0.274 68.856 68.868 0.437 0.000 0.944 126 T HN 0.394 nan 8.240 nan 0.000 0.481 127 I N 5.143 125.869 120.570 0.259 0.000 2.312 127 I HA 0.296 4.182 4.170 -0.474 0.000 0.291 127 I C 0.068 176.281 176.117 0.161 0.000 1.031 127 I CA -1.224 60.221 61.300 0.242 0.000 1.293 127 I CB 0.469 38.623 38.000 0.256 0.000 1.403 127 I HN 0.433 nan 8.210 nan 0.000 0.484 128 I N 7.402 128.038 120.570 0.111 0.000 2.315 128 I HA 0.355 4.240 4.170 -0.474 0.000 0.291 128 I C 0.093 176.257 176.117 0.078 0.000 1.006 128 I CA -0.560 60.758 61.300 0.031 0.000 1.265 128 I CB 1.037 38.985 38.000 -0.087 0.000 1.387 128 I HN 0.283 nan 8.210 nan 0.000 0.475 129 L N 7.160 128.457 121.223 0.123 0.000 2.296 129 L HA 0.530 4.585 4.340 -0.474 0.000 0.286 129 L C -0.539 176.441 176.870 0.183 0.000 1.023 129 L CA -0.616 54.318 54.840 0.156 0.000 0.812 129 L CB 1.744 43.910 42.059 0.178 0.000 1.223 129 L HN 0.370 nan 8.230 nan 0.000 0.421 130 L N 3.415 124.714 121.223 0.127 0.000 2.316 130 L HA 0.329 4.385 4.340 -0.474 0.000 0.280 130 L C -0.561 176.395 176.870 0.144 0.000 1.006 130 L CA -0.214 54.693 54.840 0.113 0.000 0.836 130 L CB 1.663 43.753 42.059 0.052 0.000 1.221 130 L HN 0.485 nan 8.230 nan 0.000 0.418 131 D N 3.762 124.279 120.400 0.195 0.000 3.018 131 D HA 0.293 4.648 4.640 -0.474 0.000 0.331 131 D C 0.499 176.919 176.300 0.200 0.000 1.334 131 D CA -0.087 54.039 54.000 0.209 0.000 0.900 131 D CB 0.543 41.512 40.800 0.282 0.000 1.059 131 D HN 0.424 nan 8.370 nan 0.000 0.498 132 M N -0.406 119.315 119.600 0.202 0.000 2.356 132 M HA 0.168 4.364 4.480 -0.474 0.000 0.262 132 M C 1.388 177.821 176.300 0.221 0.000 1.097 132 M CA -0.533 54.872 55.300 0.175 0.000 0.991 132 M CB 0.468 33.148 32.600 0.133 0.000 1.450 132 M HN 0.346 nan 8.290 nan 0.000 0.495 133 W N 2.481 123.814 121.300 0.055 0.000 2.388 133 W HA -0.131 4.245 4.660 -0.473 0.000 0.294 133 W C 1.171 177.724 176.519 0.057 0.000 1.212 133 W CA 1.718 59.095 57.345 0.053 0.000 1.271 133 W CB 0.182 29.670 29.460 0.046 0.000 1.126 133 W HN 0.325 nan 8.180 nan 0.000 0.535 134 E N -0.363 119.925 120.200 0.147 0.000 2.112 134 E HA -0.123 3.942 4.350 -0.474 0.000 0.190 134 E C 1.245 177.839 176.600 -0.011 0.000 0.979 134 E CA 0.909 57.331 56.400 0.036 0.000 0.814 134 E CB -0.615 29.145 29.700 0.100 0.000 0.762 134 E HN 0.245 nan 8.360 nan 0.000 0.460 135 N N 0.682 119.396 118.700 0.024 0.000 3.188 135 N HA 0.333 4.789 4.740 -0.474 0.000 0.279 135 N C 0.531 176.033 175.510 -0.014 0.000 1.213 135 N CA 0.702 53.755 53.050 0.006 0.000 1.138 135 N CB -0.720 37.782 38.487 0.026 0.000 1.417 135 N HN 0.223 nan 8.380 nan 0.000 0.526 136 K N -1.430 118.931 120.400 -0.066 0.000 3.436 136 K HA -0.131 3.905 4.320 -0.474 0.000 0.294 136 K C 2.363 178.894 176.600 -0.115 0.000 0.831 136 K CA 1.847 58.092 56.287 -0.072 0.000 1.287 136 K CB -2.264 30.224 32.500 -0.020 0.000 1.233 136 K HN 1.648 nan 8.250 nan 0.000 0.540 137 G N 0.363 109.096 108.800 -0.112 0.000 2.446 137 G HA2 -0.218 3.457 3.960 -0.474 0.000 0.217 137 G HA3 -0.218 3.457 3.960 -0.474 0.000 0.217 137 G C 1.432 175.991 174.900 -0.569 0.000 1.168 137 G CA 1.756 46.801 45.100 -0.092 0.000 0.771 137 G HN 0.914 nan 8.290 nan 0.000 0.551 138 E N 0.458 119.906 120.200 -1.253 0.000 2.051 138 E HA -0.163 3.902 4.350 -0.474 0.000 0.192 138 E C 2.357 178.652 176.600 -0.508 0.000 0.991 138 E CA 1.138 56.630 56.400 -1.514 0.000 0.799 138 E CB -0.072 28.826 29.700 -1.338 0.000 0.748 138 E HN 0.302 nan 8.360 nan 0.000 0.449 139 N N 0.836 119.343 118.700 -0.321 0.000 2.166 139 N HA -0.149 4.307 4.740 -0.474 0.000 0.186 139 N C 1.469 176.941 175.510 -0.063 0.000 1.019 139 N CA 1.122 54.086 53.050 -0.143 0.000 0.856 139 N CB -0.168 38.256 38.487 -0.106 0.000 0.993 139 N HN 0.331 nan 8.380 nan 0.000 0.426 140 E N -0.442 119.729 120.200 -0.049 0.000 2.204 140 E HA -0.145 3.921 4.350 -0.474 0.000 0.194 140 E C 1.627 178.282 176.600 0.091 0.000 0.989 140 E CA 0.305 56.718 56.400 0.022 0.000 0.824 140 E CB -0.073 29.660 29.700 0.055 0.000 0.756 140 E HN 0.523 nan 8.360 nan 0.000 0.477 141 W N 1.107 122.339 121.300 -0.113 0.000 2.407 141 W HA -0.129 4.237 4.660 -0.490 0.000 0.305 141 W C 1.620 178.105 176.519 -0.058 0.000 1.196 141 W CA 0.745 58.085 57.345 -0.009 0.000 1.311 141 W CB 0.009 29.545 29.460 0.127 0.000 1.135 141 W HN 0.049 nan 8.180 nan 0.000 0.514 142 L N -0.218 120.947 121.223 -0.096 0.000 2.005 142 L HA -0.273 3.782 4.340 -0.474 0.000 0.207 142 L C 2.638 179.312 176.870 -0.327 0.000 1.072 142 L CA 1.961 56.685 54.840 -0.193 0.000 0.744 142 L CB -1.207 40.806 42.059 -0.076 0.000 0.895 142 L HN 0.033 nan 8.230 nan 0.000 0.433 143 H N -0.741 118.116 119.070 -0.355 0.000 2.431 143 H HA -0.041 4.230 4.556 -0.475 0.000 0.295 143 H C 1.502 176.515 175.328 -0.524 0.000 1.038 143 H CA 1.259 57.085 56.048 -0.369 0.000 1.360 143 H CB 0.238 29.887 29.762 -0.189 0.000 1.433 143 H HN 0.192 nan 8.280 nan 0.000 0.536 144 D N -0.302 119.749 120.400 -0.581 0.000 2.392 144 D HA 0.013 4.369 4.640 -0.474 0.000 0.206 144 D C -0.065 176.049 176.300 -0.311 0.000 1.046 144 D CA 0.406 54.124 54.000 -0.469 0.000 0.865 144 D CB 0.189 40.864 40.800 -0.209 0.000 0.969 144 D HN 0.480 nan 8.370 nan 0.000 0.509 145 H N -1.050 117.923 119.070 -0.162 0.000 2.886 145 H HA -0.152 4.118 4.556 -0.476 0.000 0.294 145 H C -0.485 174.845 175.328 0.003 0.000 1.246 145 H CA 0.373 56.250 56.048 -0.284 0.000 1.142 145 H CB -2.275 27.320 29.762 -0.278 0.000 1.358 145 H HN 0.197 nan 8.280 nan 0.000 0.406 146 C N 1.274 120.777 119.300 0.338 0.000 2.431 146 C HA 0.588 4.764 4.460 -0.474 0.000 0.321 146 C C 0.687 176.026 174.990 0.581 0.000 1.202 146 C CA -0.829 58.446 59.018 0.428 0.000 1.398 146 C CB 1.415 29.280 27.740 0.210 0.000 2.047 146 C HN 0.448 nan 8.230 nan 0.000 0.465 147 M N 2.732 122.595 119.600 0.439 0.000 2.472 147 M HA 0.420 4.615 4.480 -0.474 0.000 0.331 147 M C -0.074 176.346 176.300 0.200 0.000 1.170 147 M CA 0.089 55.492 55.300 0.171 0.000 1.009 147 M CB 1.181 33.633 32.600 -0.247 0.000 1.672 147 M HN 0.753 nan 8.290 nan 0.000 0.453 148 Q N 1.828 121.757 119.800 0.215 0.000 2.361 148 Q HA 0.292 4.348 4.340 -0.474 0.000 0.276 148 Q C -1.165 174.951 176.000 0.193 0.000 1.022 148 Q CA -0.099 55.812 55.803 0.180 0.000 0.898 148 Q CB 0.668 29.499 28.738 0.155 0.000 1.246 148 Q HN 0.668 nan 8.270 nan 0.000 0.410 149 V N 3.358 123.344 119.914 0.121 0.000 2.521 149 V HA 0.508 4.343 4.120 -0.474 0.000 0.286 149 V C 0.665 176.736 176.094 -0.037 0.000 1.034 149 V CA 0.565 62.919 62.300 0.091 0.000 1.045 149 V CB 0.612 32.476 31.823 0.069 0.000 0.974 149 V HN 0.862 nan 8.190 nan 0.000 0.480 150 G N 2.504 111.211 108.800 -0.155 0.000 2.690 150 G HA2 0.447 4.123 3.960 -0.474 0.000 0.291 150 G HA3 0.447 4.123 3.960 -0.474 0.000 0.291 150 G C -0.212 174.562 174.900 -0.209 0.000 1.403 150 G CA -0.434 44.482 45.100 -0.307 0.000 0.864 150 G HN 0.520 nan 8.290 nan 0.000 0.480 151 D N -0.250 120.068 120.400 -0.135 0.000 2.347 151 D HA 0.299 4.655 4.640 -0.474 0.000 0.213 151 D C 1.047 177.319 176.300 -0.047 0.000 0.985 151 D CA 1.323 55.292 54.000 -0.052 0.000 0.879 151 D CB 0.815 41.607 40.800 -0.012 0.000 0.919 151 D HN 0.621 nan 8.370 nan 0.000 0.526 152 A N -0.037 122.686 122.820 -0.162 0.000 2.589 152 A HA 0.544 4.579 4.320 -0.474 0.000 0.296 152 A C -1.904 175.486 177.584 -0.324 0.000 1.062 152 A CA -0.689 51.281 52.037 -0.111 0.000 0.686 152 A CB 0.983 19.963 19.000 -0.033 0.000 1.282 152 A HN -0.031 nan 8.150 nan 0.000 0.404 153 Y N 0.638 120.905 120.300 -0.055 0.000 2.364 153 Y HA 0.600 4.869 4.550 -0.468 0.000 0.340 153 Y C -0.084 175.749 175.900 -0.111 0.000 0.975 153 Y CA -0.514 57.528 58.100 -0.097 0.000 1.089 153 Y CB 1.994 40.375 38.460 -0.132 0.000 1.192 153 Y HN 0.544 nan 8.280 nan 0.000 0.454 154 L N 5.473 126.689 121.223 -0.012 0.000 2.280 154 L HA 0.494 4.550 4.340 -0.474 0.000 0.287 154 L C -0.727 176.095 176.870 -0.079 0.000 1.023 154 L CA -0.423 54.373 54.840 -0.072 0.000 0.819 154 L CB 0.855 42.838 42.059 -0.126 0.000 1.212 154 L HN 0.572 nan 8.230 nan 0.000 0.420 155 I N 4.673 125.209 120.570 -0.056 0.000 2.306 155 I HA 0.263 4.149 4.170 -0.474 0.000 0.288 155 I C -0.281 175.848 176.117 0.020 0.000 1.036 155 I CA -0.583 60.678 61.300 -0.065 0.000 1.221 155 I CB 1.388 39.353 38.000 -0.058 0.000 1.385 155 I HN 0.214 nan 8.210 nan 0.000 0.472 156 V N 7.295 127.202 119.914 -0.012 0.000 2.427 156 V HA 0.385 4.220 4.120 -0.474 0.000 0.286 156 V C -0.382 175.790 176.094 0.130 0.000 1.034 156 V CA -0.545 61.760 62.300 0.008 0.000 0.893 156 V CB 1.059 32.852 31.823 -0.050 0.000 0.982 156 V HN 0.599 nan 8.190 nan 0.000 0.452 157 Y N 1.818 122.159 120.300 0.068 0.000 2.662 157 Y HA 0.820 5.107 4.550 -0.438 0.000 0.335 157 Y C 0.010 175.961 175.900 0.086 0.000 1.066 157 Y CA -1.543 56.622 58.100 0.108 0.000 1.116 157 Y CB 1.601 40.190 38.460 0.214 0.000 1.308 157 Y HN 0.451 nan 8.280 nan 0.000 0.502 158 S N 0.945 116.750 115.700 0.176 0.000 2.462 158 S HA 0.332 4.518 4.470 -0.474 0.000 0.294 158 S C 0.798 175.489 174.600 0.152 0.000 1.144 158 S CA -0.630 57.605 58.200 0.057 0.000 1.088 158 S CB 0.019 63.270 63.200 0.086 0.000 1.009 158 S HN 0.838 nan 8.310 nan 0.000 0.484 159 I N 3.197 123.777 120.570 0.018 0.000 2.700 159 I HA 0.028 3.913 4.170 -0.474 0.000 0.261 159 I C 1.641 177.806 176.117 0.080 0.000 1.219 159 I CA 1.517 62.868 61.300 0.086 0.000 1.463 159 I CB -0.747 37.263 38.000 0.015 0.000 1.092 159 I HN 0.687 nan 8.210 nan 0.000 0.452 160 T N -2.887 111.710 114.554 0.072 0.000 3.186 160 T HA 0.202 4.268 4.350 -0.474 0.000 0.257 160 T C 0.149 174.895 174.700 0.078 0.000 1.029 160 T CA -0.324 61.811 62.100 0.058 0.000 0.916 160 T CB -0.388 68.504 68.868 0.041 0.000 1.041 160 T HN 0.402 nan 8.240 nan 0.000 0.562 161 D N 0.423 120.894 120.400 0.119 0.000 2.365 161 D HA 0.279 4.635 4.640 -0.474 0.000 0.235 161 D C 0.710 177.115 176.300 0.175 0.000 1.368 161 D CA -0.617 53.461 54.000 0.130 0.000 1.001 161 D CB 1.624 42.503 40.800 0.131 0.000 1.364 161 D HN 0.054 nan 8.370 nan 0.000 0.577 162 R N 2.591 123.176 120.500 0.142 0.000 2.092 162 R HA -0.014 4.042 4.340 -0.474 0.000 0.231 162 R C 1.837 178.253 176.300 0.192 0.000 1.119 162 R CA 1.845 58.055 56.100 0.183 0.000 0.970 162 R CB 0.093 30.472 30.300 0.132 0.000 0.864 162 R HN 0.400 nan 8.270 nan 0.000 0.440 163 A N 0.204 123.102 122.820 0.131 0.000 1.940 163 A HA -0.210 3.825 4.320 -0.474 0.000 0.219 163 A C 2.141 179.789 177.584 0.107 0.000 1.176 163 A CA 2.022 54.118 52.037 0.097 0.000 0.631 163 A CB -0.788 18.259 19.000 0.080 0.000 0.814 163 A HN 0.586 nan 8.150 nan 0.000 0.446 164 S N -1.279 114.515 115.700 0.157 0.000 2.402 164 S HA -0.151 4.035 4.470 -0.474 0.000 0.229 164 S C 1.877 176.600 174.600 0.205 0.000 1.021 164 S CA 1.254 59.564 58.200 0.184 0.000 0.974 164 S CB -0.766 62.564 63.200 0.217 0.000 0.800 164 S HN 0.612 nan 8.310 nan 0.000 0.484 165 F N 2.272 122.223 119.950 0.002 0.000 2.186 165 F HA 0.007 4.320 4.527 -0.356 0.000 0.299 165 F C 2.328 177.991 175.800 -0.230 0.000 1.090 165 F CA 1.648 59.454 58.000 -0.322 0.000 1.307 165 F CB -0.130 38.609 39.000 -0.435 0.000 1.019 165 F HN 0.229 nan 8.300 nan 0.000 0.489 166 E N 0.130 120.161 120.200 -0.283 0.000 2.107 166 E HA -0.214 3.852 4.350 -0.474 0.000 0.191 166 E C 1.937 178.408 176.600 -0.216 0.000 0.982 166 E CA 0.902 57.100 56.400 -0.336 0.000 0.809 166 E CB -0.102 29.508 29.700 -0.150 0.000 0.756 166 E HN 0.219 nan 8.360 nan 0.000 0.459 167 K N 1.407 121.754 120.400 -0.088 0.000 2.032 167 K HA -0.159 3.877 4.320 -0.474 0.000 0.209 167 K C 1.945 178.503 176.600 -0.070 0.000 1.048 167 K CA 1.468 57.739 56.287 -0.027 0.000 0.927 167 K CB -0.381 32.155 32.500 0.061 0.000 0.712 167 K HN 0.097 nan 8.250 nan 0.000 0.441 168 A N -0.079 122.690 122.820 -0.085 0.000 1.908 168 A HA -0.192 3.844 4.320 -0.474 0.000 0.218 168 A C 2.236 179.710 177.584 -0.183 0.000 1.181 168 A CA 2.379 54.365 52.037 -0.085 0.000 0.627 168 A CB -0.879 18.149 19.000 0.047 0.000 0.818 168 A HN 0.383 nan 8.150 nan 0.000 0.445 169 S N -0.823 114.680 115.700 -0.329 0.000 2.368 169 S HA -0.149 4.037 4.470 -0.474 0.000 0.224 169 S C 1.943 176.306 174.600 -0.396 0.000 1.029 169 S CA 1.185 59.138 58.200 -0.412 0.000 0.988 169 S CB -0.286 62.590 63.200 -0.540 0.000 0.838 169 S HN 0.725 nan 8.310 nan 0.000 0.462 170 E N 1.303 121.337 120.200 -0.277 0.000 2.038 170 E HA -0.149 3.916 4.350 -0.474 0.000 0.195 170 E C 2.027 178.570 176.600 -0.096 0.000 1.000 170 E CA 1.010 57.305 56.400 -0.175 0.000 0.803 170 E CB -0.209 29.441 29.700 -0.084 0.000 0.750 170 E HN 0.410 nan 8.360 nan 0.000 0.448 171 L N 0.488 121.673 121.223 -0.064 0.000 2.043 171 L HA -0.229 3.827 4.340 -0.474 0.000 0.212 171 L C 2.890 179.688 176.870 -0.121 0.000 1.075 171 L CA 1.364 56.175 54.840 -0.048 0.000 0.752 171 L CB -0.482 41.494 42.059 -0.139 0.000 0.891 171 L HN 0.114 nan 8.230 nan 0.000 0.432 172 R N 0.971 121.370 120.500 -0.168 0.000 2.081 172 R HA -0.132 3.923 4.340 -0.474 0.000 0.235 172 R C 1.990 178.198 176.300 -0.153 0.000 1.131 172 R CA 1.698 57.700 56.100 -0.163 0.000 0.960 172 R CB -0.781 29.437 30.300 -0.138 0.000 0.856 172 R HN 0.304 nan 8.270 nan 0.000 0.436 173 I N 0.508 120.942 120.570 -0.227 0.000 2.226 173 I HA -0.288 3.597 4.170 -0.474 0.000 0.245 173 I C 2.364 178.451 176.117 -0.049 0.000 1.100 173 I CA 1.574 62.758 61.300 -0.194 0.000 1.374 173 I CB -0.289 37.524 38.000 -0.312 0.000 1.057 173 I HN 0.299 nan 8.210 nan 0.000 0.413 174 Q N -0.044 119.770 119.800 0.024 0.000 2.119 174 Q HA -0.206 3.849 4.340 -0.474 0.000 0.201 174 Q C 2.247 178.409 176.000 0.270 0.000 0.972 174 Q CA 1.178 57.098 55.803 0.195 0.000 0.847 174 Q CB -0.156 28.819 28.738 0.394 0.000 0.903 174 Q HN 0.356 nan 8.270 nan 0.000 0.433 175 L N 0.753 122.022 121.223 0.076 0.000 2.083 175 L HA -0.151 3.905 4.340 -0.474 0.000 0.209 175 L C 2.254 179.098 176.870 -0.043 0.000 1.083 175 L CA 1.598 56.382 54.840 -0.093 0.000 0.752 175 L CB -0.329 41.525 42.059 -0.341 0.000 0.899 175 L HN -0.000 nan 8.230 nan 0.000 0.433 176 R N -0.319 120.167 120.500 -0.024 0.000 2.154 176 R HA -0.157 3.898 4.340 -0.474 0.000 0.248 176 R C 2.249 178.565 176.300 0.026 0.000 1.155 176 R CA 1.555 57.654 56.100 -0.001 0.000 0.979 176 R CB -0.195 30.112 30.300 0.011 0.000 0.869 176 R HN 0.350 nan 8.270 nan 0.000 0.452 177 R N -0.466 120.067 120.500 0.056 0.000 2.276 177 R HA 0.127 4.182 4.340 -0.474 0.000 0.203 177 R C 0.207 176.557 176.300 0.082 0.000 1.017 177 R CA 0.645 56.781 56.100 0.060 0.000 1.010 177 R CB 0.128 30.462 30.300 0.056 0.000 0.900 177 R HN 0.082 nan 8.270 nan 0.000 0.469 178 A N 1.587 124.477 122.820 0.116 0.000 2.666 178 A HA 0.290 4.326 4.320 -0.474 0.000 0.301 178 A C 1.537 179.151 177.584 0.050 0.000 1.470 178 A CA 0.111 52.212 52.037 0.106 0.000 1.159 178 A CB -0.067 19.006 19.000 0.120 0.000 1.116 178 A HN 0.447 nan 8.150 nan 0.000 0.548 179 R N 1.590 122.118 120.500 0.047 0.000 2.193 179 R HA -0.167 3.888 4.340 -0.474 0.000 0.229 179 R C 1.640 177.961 176.300 0.036 0.000 1.110 179 R CA 1.962 58.082 56.100 0.034 0.000 0.988 179 R CB -1.205 29.113 30.300 0.030 0.000 0.871 179 R HN 0.907 nan 8.270 nan 0.000 0.458 180 Q N 0.422 120.250 119.800 0.046 0.000 2.197 180 Q HA -0.133 3.922 4.340 -0.474 0.000 0.207 180 Q C 1.918 177.952 176.000 0.057 0.000 0.984 180 Q CA 1.964 57.799 55.803 0.054 0.000 0.869 180 Q CB -0.293 28.486 28.738 0.069 0.000 0.906 180 Q HN 0.774 nan 8.270 nan 0.000 0.426 181 T N -2.768 111.810 114.554 0.039 0.000 3.252 181 T HA 0.148 4.214 4.350 -0.474 0.000 0.250 181 T C 1.577 176.297 174.700 0.032 0.000 1.123 181 T CA 0.675 62.796 62.100 0.034 0.000 1.006 181 T CB 0.048 68.870 68.868 -0.078 0.000 0.992 181 T HN 0.398 nan 8.240 nan 0.000 0.547 182 E N 1.981 122.201 120.200 0.033 0.000 2.038 182 E HA -0.145 3.921 4.350 -0.474 0.000 0.195 182 E C 1.569 178.190 176.600 0.036 0.000 1.000 182 E CA 1.709 58.127 56.400 0.030 0.000 0.803 182 E CB -1.273 28.444 29.700 0.028 0.000 0.750 182 E HN 0.759 nan 8.360 nan 0.000 0.448 183 D N -0.718 119.707 120.400 0.041 0.000 2.460 183 D HA 0.359 4.715 4.640 -0.474 0.000 0.229 183 D C 0.037 176.369 176.300 0.054 0.000 1.170 183 D CA -0.205 53.820 54.000 0.042 0.000 0.827 183 D CB -0.051 40.770 40.800 0.035 0.000 0.973 183 D HN 0.509 nan 8.370 nan 0.000 0.496 184 I N 1.145 121.757 120.570 0.071 0.000 2.377 184 I HA 0.330 4.216 4.170 -0.474 0.000 0.293 184 I C -2.422 173.755 176.117 0.099 0.000 0.987 184 I CA -2.723 58.637 61.300 0.100 0.000 1.185 184 I CB 1.981 40.084 38.000 0.171 0.000 1.341 184 I HN -0.142 nan 8.210 nan 0.000 0.455 185 P HA 0.148 nan 4.420 nan 0.000 0.266 185 P C -0.922 176.431 177.300 0.089 0.000 1.215 185 P CA 0.110 63.251 63.100 0.067 0.000 0.763 185 P CB 0.195 31.922 31.700 0.045 0.000 0.806 186 I N 5.226 125.840 120.570 0.073 0.000 2.362 186 I HA 0.352 4.237 4.170 -0.474 0.000 0.289 186 I C -0.037 176.107 176.117 0.045 0.000 0.994 186 I CA -0.776 60.566 61.300 0.070 0.000 1.158 186 I CB 1.322 39.348 38.000 0.042 0.000 1.315 186 I HN 0.164 nan 8.210 nan 0.000 0.451 187 I N 6.615 127.198 120.570 0.022 0.000 2.378 187 I HA 0.341 4.227 4.170 -0.474 0.000 0.291 187 I C -0.169 175.972 176.117 0.040 0.000 0.992 187 I CA -1.077 60.228 61.300 0.008 0.000 1.154 187 I CB 1.628 39.578 38.000 -0.083 0.000 1.315 187 I HN 0.344 nan 8.210 nan 0.000 0.448 188 L N 7.708 129.013 121.223 0.138 0.000 2.281 188 L HA 0.453 4.508 4.340 -0.474 0.000 0.285 188 L C -0.453 176.547 176.870 0.217 0.000 1.074 188 L CA 0.012 55.005 54.840 0.254 0.000 0.817 188 L CB 1.080 43.383 42.059 0.407 0.000 1.168 188 L HN 0.348 nan 8.230 nan 0.000 0.434 189 V N 4.767 124.740 119.914 0.099 0.000 2.407 189 V HA 0.539 4.374 4.120 -0.474 0.000 0.291 189 V C 0.577 176.445 176.094 -0.377 0.000 1.018 189 V CA -0.541 61.667 62.300 -0.152 0.000 0.842 189 V CB 1.374 33.075 31.823 -0.202 0.000 0.996 189 V HN 0.867 nan 8.190 nan 0.000 0.426 190 G N 3.133 111.596 108.800 -0.562 0.000 2.475 190 G HA2 0.353 4.029 3.960 -0.474 0.000 0.322 190 G HA3 0.353 4.029 3.960 -0.474 0.000 0.322 190 G C -0.279 174.323 174.900 -0.497 0.000 1.044 190 G CA -0.284 44.221 45.100 -0.992 0.000 1.047 190 G HN 0.632 nan 8.290 nan 0.000 0.436 191 N N 1.283 119.735 118.700 -0.412 0.000 2.476 191 N HA 0.324 4.780 4.740 -0.474 0.000 0.275 191 N C 0.532 175.963 175.510 -0.132 0.000 1.190 191 N CA -0.473 52.451 53.050 -0.210 0.000 0.977 191 N CB 0.488 38.885 38.487 -0.149 0.000 1.200 191 N HN 0.487 nan 8.380 nan 0.000 0.515 192 K N -0.683 119.674 120.400 -0.072 0.000 3.235 192 K HA -0.128 3.908 4.320 -0.474 0.000 0.273 192 K C 0.142 176.726 176.600 -0.026 0.000 1.183 192 K CA 0.740 57.007 56.287 -0.034 0.000 0.807 192 K CB -2.458 30.031 32.500 -0.019 0.000 1.297 192 K HN 0.648 nan 8.250 nan 0.000 0.508 193 S N -0.133 115.552 115.700 -0.025 0.000 2.555 193 S HA -0.119 4.067 4.470 -0.474 0.000 0.230 193 S C 1.391 175.987 174.600 -0.008 0.000 0.978 193 S CA 0.968 59.163 58.200 -0.009 0.000 0.934 193 S CB -0.128 63.081 63.200 0.014 0.000 0.766 193 S HN 0.505 nan 8.310 nan 0.000 0.533 194 D N 1.243 121.638 120.400 -0.008 0.000 2.269 194 D HA -0.080 4.276 4.640 -0.474 0.000 0.208 194 D C 0.480 176.772 176.300 -0.013 0.000 0.963 194 D CA 0.341 54.331 54.000 -0.017 0.000 0.864 194 D CB -0.190 40.603 40.800 -0.011 0.000 0.936 194 D HN 0.330 nan 8.370 nan 0.000 0.505 195 L N 2.462 123.681 121.223 -0.006 0.000 2.480 195 L HA 0.115 4.171 4.340 -0.474 0.000 0.243 195 L C 1.604 178.473 176.870 -0.001 0.000 1.315 195 L CA -0.258 54.581 54.840 -0.002 0.000 1.231 195 L CB -0.012 42.050 42.059 0.004 0.000 1.444 195 L HN -0.110 nan 8.230 nan 0.000 0.409 196 V N 1.874 121.785 119.914 -0.006 0.000 2.282 196 V HA -0.362 3.474 4.120 -0.474 0.000 0.249 196 V C 3.020 179.113 176.094 -0.000 0.000 1.057 196 V CA 2.542 64.839 62.300 -0.004 0.000 1.032 196 V CB -0.819 30.999 31.823 -0.010 0.000 0.645 196 V HN 0.787 nan 8.190 nan 0.000 0.447 197 R N -1.371 119.129 120.500 0.000 0.000 2.189 197 R HA -0.155 3.901 4.340 -0.474 0.000 0.223 197 R C 1.848 178.152 176.300 0.007 0.000 1.092 197 R CA 1.794 57.896 56.100 0.003 0.000 0.989 197 R CB -1.854 28.448 30.300 0.002 0.000 0.876 197 R HN 0.687 nan 8.270 nan 0.000 0.457 198 C N -0.073 119.232 119.300 0.009 0.000 2.791 198 C HA 0.333 4.508 4.460 -0.474 0.000 0.270 198 C C 1.205 176.206 174.990 0.017 0.000 1.257 198 C CA -0.950 58.077 59.018 0.014 0.000 1.699 198 C CB -1.444 26.306 27.740 0.017 0.000 1.904 198 C HN 0.693 nan 8.230 nan 0.000 0.603 199 R N 2.145 122.652 120.500 0.012 0.000 2.486 199 R HA -0.039 4.016 4.340 -0.474 0.000 0.303 199 R C 0.754 177.060 176.300 0.011 0.000 0.958 199 R CA 1.070 57.177 56.100 0.012 0.000 1.077 199 R CB 0.179 30.483 30.300 0.006 0.000 0.921 199 R HN 0.527 nan 8.270 nan 0.000 0.406 200 E N 2.631 122.840 120.200 0.014 0.000 2.434 200 E HA 0.076 4.141 4.350 -0.474 0.000 0.207 200 E C -0.531 176.053 176.600 -0.028 0.000 0.929 200 E CA 0.113 56.519 56.400 0.010 0.000 1.001 200 E CB 1.032 30.752 29.700 0.035 0.000 1.016 200 E HN 0.334 nan 8.360 nan 0.000 0.502 201 V N 2.194 122.072 119.914 -0.061 0.000 2.448 201 V HA 0.180 4.016 4.120 -0.474 0.000 0.295 201 V C 0.216 176.232 176.094 -0.130 0.000 1.025 201 V CA -0.895 61.283 62.300 -0.203 0.000 0.859 201 V CB 1.549 33.103 31.823 -0.448 0.000 0.988 201 V HN 0.138 nan 8.190 nan 0.000 0.431 202 S N 3.790 119.409 115.700 -0.136 0.000 2.593 202 S HA 0.262 4.447 4.470 -0.474 0.000 0.269 202 S C 1.162 175.738 174.600 -0.041 0.000 1.334 202 S CA -0.284 57.877 58.200 -0.065 0.000 1.015 202 S CB 1.512 64.680 63.200 -0.052 0.000 0.912 202 S HN 0.416 nan 8.310 nan 0.000 0.541 203 V N 2.467 122.401 119.914 0.033 0.000 2.332 203 V HA -0.177 3.659 4.120 -0.474 0.000 0.248 203 V C 2.956 179.056 176.094 0.011 0.000 1.055 203 V CA 2.415 64.787 62.300 0.120 0.000 1.038 203 V CB -1.573 30.332 31.823 0.138 0.000 0.651 203 V HN 1.074 nan 8.190 nan 0.000 0.450 204 S N 0.897 116.579 115.700 -0.030 0.000 2.453 204 S HA -0.175 4.011 4.470 -0.474 0.000 0.231 204 S C 1.746 176.276 174.600 -0.116 0.000 1.005 204 S CA 1.216 59.378 58.200 -0.064 0.000 0.949 204 S CB -0.372 62.809 63.200 -0.032 0.000 0.774 204 S HN 0.887 nan 8.310 nan 0.000 0.510 205 E N 0.878 121.001 120.200 -0.128 0.000 2.340 205 E HA 0.170 4.236 4.350 -0.474 0.000 0.194 205 E C 2.106 178.636 176.600 -0.117 0.000 0.996 205 E CA 0.542 56.882 56.400 -0.101 0.000 0.869 205 E CB -0.838 28.825 29.700 -0.062 0.000 0.835 205 E HN 0.504 nan 8.360 nan 0.000 0.493 206 G N 2.039 110.659 108.800 -0.299 0.000 2.446 206 G HA2 -0.297 3.379 3.960 -0.474 0.000 0.217 206 G HA3 -0.297 3.379 3.960 -0.474 0.000 0.217 206 G C 1.776 176.100 174.900 -0.961 0.000 1.168 206 G CA 0.819 45.646 45.100 -0.454 0.000 0.771 206 G HN 0.155 nan 8.290 nan 0.000 0.551 207 R N 0.304 120.171 120.500 -1.055 0.000 2.073 207 R HA -0.012 4.043 4.340 -0.474 0.000 0.234 207 R C 3.019 179.142 176.300 -0.295 0.000 1.134 207 R CA 1.338 57.033 56.100 -0.674 0.000 0.952 207 R CB -0.374 29.748 30.300 -0.296 0.000 0.850 207 R HN 0.323 nan 8.270 nan 0.000 0.433 208 A N 0.304 123.001 122.820 -0.204 0.000 1.883 208 A HA -0.259 3.776 4.320 -0.474 0.000 0.217 208 A C 2.466 179.973 177.584 -0.128 0.000 1.186 208 A CA 1.762 53.721 52.037 -0.129 0.000 0.624 208 A CB -1.287 17.662 19.000 -0.086 0.000 0.822 208 A HN 0.641 nan 8.150 nan 0.000 0.444 209 C N -0.827 118.437 119.300 -0.060 0.000 2.413 209 C HA -0.001 4.174 4.460 -0.474 0.000 0.276 209 C C 3.222 178.235 174.990 0.039 0.000 1.236 209 C CA 1.370 60.411 59.018 0.037 0.000 1.735 209 C CB -1.394 26.436 27.740 0.151 0.000 2.031 209 C HN 0.696 nan 8.230 nan 0.000 0.474 210 A N -0.288 122.527 122.820 -0.008 0.000 1.908 210 A HA -0.115 3.921 4.320 -0.474 0.000 0.218 210 A C 2.318 179.902 177.584 0.000 0.000 1.181 210 A CA 2.457 54.520 52.037 0.042 0.000 0.627 210 A CB -0.883 18.153 19.000 0.060 0.000 0.818 210 A HN 0.482 nan 8.150 nan 0.000 0.445 211 V N -0.613 119.262 119.914 -0.065 0.000 2.358 211 V HA -0.192 3.643 4.120 -0.474 0.000 0.246 211 V C 2.510 178.520 176.094 -0.139 0.000 1.047 211 V CA 1.925 64.178 62.300 -0.078 0.000 1.035 211 V CB -0.592 31.181 31.823 -0.084 0.000 0.658 211 V HN 0.369 nan 8.190 nan 0.000 0.452 212 V N -1.185 118.565 119.914 -0.274 0.000 2.591 212 V HA -0.075 3.761 4.120 -0.474 0.000 0.249 212 V C 1.675 177.436 176.094 -0.554 0.000 1.053 212 V CA 1.707 63.708 62.300 -0.498 0.000 1.068 212 V CB -0.510 30.835 31.823 -0.796 0.000 0.689 212 V HN 0.543 nan 8.190 nan 0.000 0.462 213 F N -0.567 119.365 119.950 -0.031 0.000 2.639 213 F HA 0.338 4.772 4.527 -0.156 0.000 0.302 213 F C 0.718 176.508 175.800 -0.017 0.000 1.097 213 F CA 0.003 57.985 58.000 -0.030 0.000 1.294 213 F CB 0.160 39.132 39.000 -0.046 0.000 1.027 213 F HN 0.147 nan 8.300 nan 0.000 0.550 214 D N 0.748 121.200 120.400 0.086 0.000 2.760 214 D HA -0.189 4.167 4.640 -0.474 0.000 0.244 214 D C -0.811 175.535 176.300 0.077 0.000 1.123 214 D CA 0.162 54.200 54.000 0.062 0.000 0.719 214 D CB -1.112 39.721 40.800 0.056 0.000 1.045 214 D HN 0.192 nan 8.370 nan 0.000 0.426 215 C N 0.690 120.043 119.300 0.087 0.000 2.771 215 C HA 0.766 4.941 4.460 -0.474 0.000 0.333 215 C C 0.575 175.624 174.990 0.097 0.000 1.267 215 C CA -1.083 57.991 59.018 0.094 0.000 1.721 215 C CB 1.755 29.572 27.740 0.127 0.000 2.222 215 C HN 0.345 nan 8.230 nan 0.000 0.485 216 K N 0.293 120.749 120.400 0.094 0.000 2.090 216 K HA 0.690 4.725 4.320 -0.474 0.000 0.250 216 K C -1.044 175.671 176.600 0.192 0.000 1.004 216 K CA -0.010 56.339 56.287 0.104 0.000 0.919 216 K CB 0.456 32.979 32.500 0.039 0.000 1.045 216 K HN 0.594 nan 8.250 nan 0.000 0.471 217 F N 2.137 122.090 119.950 0.005 0.000 2.581 217 F HA 0.629 4.878 4.527 -0.463 0.000 0.311 217 F C -1.436 174.354 175.800 -0.018 0.000 1.113 217 F CA -0.847 57.166 58.000 0.022 0.000 0.935 217 F CB 1.027 40.060 39.000 0.056 0.000 1.232 217 F HN 0.417 nan 8.300 nan 0.000 0.445 218 I N 4.332 124.353 120.570 -0.916 0.000 2.918 218 I HA 0.320 4.206 4.170 -0.474 0.000 0.301 218 I C -1.578 173.965 176.117 -0.957 0.000 1.312 218 I CA -0.427 60.340 61.300 -0.887 0.000 1.007 218 I CB 2.419 40.145 38.000 -0.457 0.000 1.281 218 I HN 0.628 nan 8.210 nan 0.000 0.440 219 E N 4.085 123.872 120.200 -0.688 0.000 2.175 219 E HA 0.450 4.516 4.350 -0.474 0.000 0.278 219 E C -0.991 175.442 176.600 -0.278 0.000 0.969 219 E CA -0.583 55.578 56.400 -0.400 0.000 0.796 219 E CB 1.997 31.570 29.700 -0.212 0.000 1.104 219 E HN 0.615 nan 8.360 nan 0.000 0.395 220 T N -0.987 113.431 114.554 -0.227 0.000 2.930 220 T HA 0.537 4.602 4.350 -0.474 0.000 0.290 220 T C -0.325 174.338 174.700 -0.063 0.000 1.052 220 T CA -0.918 61.085 62.100 -0.162 0.000 1.017 220 T CB 1.834 70.593 68.868 -0.181 0.000 1.137 220 T HN 0.220 nan 8.240 nan 0.000 0.511 221 S N -0.400 115.300 115.700 0.000 0.000 2.707 221 S HA 0.600 4.786 4.470 -0.474 0.000 0.303 221 S C 0.993 175.604 174.600 0.019 0.000 1.132 221 S CA -0.224 57.986 58.200 0.016 0.000 1.046 221 S CB 0.706 63.936 63.200 0.049 0.000 1.004 221 S HN 1.087 nan 8.310 nan 0.000 0.483 222 A N 4.615 127.437 122.820 0.004 0.000 1.968 222 A HA 0.291 4.327 4.320 -0.474 0.000 0.217 222 A C 2.207 179.803 177.584 0.020 0.000 1.169 222 A CA 1.478 53.524 52.037 0.016 0.000 0.638 222 A CB -0.945 18.060 19.000 0.009 0.000 0.812 222 A HN 1.156 nan 8.150 nan 0.000 0.446 223 A N -0.604 122.225 122.820 0.015 0.000 1.873 223 A HA 0.019 4.055 4.320 -0.474 0.000 0.215 223 A C 1.943 179.537 177.584 0.017 0.000 1.186 223 A CA 1.864 53.909 52.037 0.014 0.000 0.616 223 A CB -0.633 18.373 19.000 0.009 0.000 0.823 223 A HN 0.452 nan 8.150 nan 0.000 0.442 224 V N 0.002 119.930 119.914 0.023 0.000 3.649 224 V HA -0.025 3.811 4.120 -0.474 0.000 0.275 224 V C 0.252 176.375 176.094 0.050 0.000 1.281 224 V CA 0.737 63.052 62.300 0.026 0.000 1.143 224 V CB -1.050 30.780 31.823 0.011 0.000 0.892 224 V HN 0.730 nan 8.190 nan 0.000 0.441 225 Q N 0.065 119.899 119.800 0.056 0.000 2.470 225 Q HA -0.255 3.801 4.340 -0.474 0.000 0.294 225 Q C 0.210 176.272 176.000 0.104 0.000 1.356 225 Q CA 0.552 56.394 55.803 0.066 0.000 0.805 225 Q CB -1.921 26.848 28.738 0.051 0.000 1.157 225 Q HN 0.816 nan 8.270 nan 0.000 0.431 226 H N 0.803 119.865 119.070 -0.013 0.000 2.488 226 H HA 0.160 4.432 4.556 -0.474 0.000 0.322 226 H C 0.741 176.042 175.328 -0.045 0.000 1.078 226 H CA -0.320 55.712 56.048 -0.026 0.000 1.260 226 H CB 0.726 30.466 29.762 -0.035 0.000 1.425 226 H HN 0.262 nan 8.280 nan 0.000 0.471 227 N N 3.193 121.591 118.700 -0.504 0.000 2.753 227 N HA -0.198 4.257 4.740 -0.474 0.000 0.251 227 N C 1.071 176.454 175.510 -0.212 0.000 1.097 227 N CA 1.045 53.843 53.050 -0.421 0.000 0.786 227 N CB -1.221 36.942 38.487 -0.540 0.000 1.137 227 N HN 0.379 nan 8.380 nan 0.000 0.566 228 V N -0.116 119.751 119.914 -0.078 0.000 2.346 228 V HA -0.168 3.668 4.120 -0.474 0.000 0.244 228 V C 2.664 178.855 176.094 0.162 0.000 1.037 228 V CA 2.708 65.037 62.300 0.048 0.000 1.029 228 V CB -0.435 31.470 31.823 0.136 0.000 0.663 228 V HN 0.614 nan 8.190 nan 0.000 0.454 229 K N 0.145 120.635 120.400 0.151 0.000 2.057 229 K HA -0.225 3.811 4.320 -0.474 0.000 0.206 229 K C 1.894 178.533 176.600 0.064 0.000 1.050 229 K CA 1.827 58.228 56.287 0.191 0.000 0.935 229 K CB -0.705 31.876 32.500 0.135 0.000 0.715 229 K HN 0.597 nan 8.250 nan 0.000 0.439 230 E N 0.251 120.428 120.200 -0.038 0.000 2.110 230 E HA -0.089 3.977 4.350 -0.474 0.000 0.193 230 E C 1.955 178.455 176.600 -0.167 0.000 0.988 230 E CA 1.060 57.402 56.400 -0.098 0.000 0.804 230 E CB -0.266 29.351 29.700 -0.139 0.000 0.745 230 E HN 0.408 nan 8.360 nan 0.000 0.458 231 L N -0.193 120.876 121.223 -0.257 0.000 1.990 231 L HA -0.166 3.890 4.340 -0.474 0.000 0.213 231 L C 1.793 178.344 176.870 -0.532 0.000 1.072 231 L CA 1.840 56.410 54.840 -0.450 0.000 0.755 231 L CB -0.525 41.146 42.059 -0.647 0.000 0.889 231 L HN 0.105 nan 8.230 nan 0.000 0.432 232 F N -0.308 119.449 119.950 -0.322 0.000 2.293 232 F HA -0.027 4.218 4.527 -0.470 0.000 0.297 232 F C 2.390 178.050 175.800 -0.233 0.000 1.089 232 F CA 0.958 58.709 58.000 -0.417 0.000 1.377 232 F CB -0.264 38.161 39.000 -0.959 0.000 1.051 232 F HN 0.144 nan 8.300 nan 0.000 0.511 233 E N 0.126 120.323 120.200 -0.005 0.000 2.077 233 E HA -0.144 3.921 4.350 -0.474 0.000 0.193 233 E C 2.572 179.130 176.600 -0.071 0.000 0.989 233 E CA 1.048 57.431 56.400 -0.029 0.000 0.800 233 E CB -0.509 29.184 29.700 -0.011 0.000 0.746 233 E HN 0.438 nan 8.360 nan 0.000 0.452 234 G N 0.951 109.690 108.800 -0.102 0.000 2.408 234 G HA2 -0.227 3.449 3.960 -0.474 0.000 0.217 234 G HA3 -0.227 3.449 3.960 -0.474 0.000 0.217 234 G C 1.577 176.422 174.900 -0.091 0.000 1.150 234 G CA 0.511 45.552 45.100 -0.099 0.000 0.776 234 G HN 0.119 nan 8.290 nan 0.000 0.542 235 I N 0.355 120.849 120.570 -0.126 0.000 2.208 235 I HA -0.170 3.716 4.170 -0.474 0.000 0.245 235 I C 2.750 178.854 176.117 -0.022 0.000 1.097 235 I CA 0.553 61.803 61.300 -0.083 0.000 1.363 235 I CB -0.203 37.728 38.000 -0.114 0.000 1.051 235 I HN 0.026 nan 8.210 nan 0.000 0.413 236 V N 0.738 120.604 119.914 -0.080 0.000 2.358 236 V HA -0.246 3.590 4.120 -0.474 0.000 0.246 236 V C 2.550 178.628 176.094 -0.026 0.000 1.047 236 V CA 1.805 64.005 62.300 -0.167 0.000 1.035 236 V CB -0.694 30.898 31.823 -0.386 0.000 0.658 236 V HN 0.367 nan 8.190 nan 0.000 0.452 237 R N -0.650 119.834 120.500 -0.026 0.000 2.075 237 R HA -0.128 3.928 4.340 -0.474 0.000 0.232 237 R C 2.428 178.748 176.300 0.033 0.000 1.126 237 R CA 1.109 57.213 56.100 0.006 0.000 0.963 237 R CB -0.345 29.949 30.300 -0.010 0.000 0.858 237 R HN 0.491 nan 8.270 nan 0.000 0.435 238 Q N 0.424 120.239 119.800 0.025 0.000 2.061 238 Q HA -0.125 3.931 4.340 -0.474 0.000 0.204 238 Q C 2.311 178.351 176.000 0.067 0.000 0.984 238 Q CA 1.398 57.223 55.803 0.036 0.000 0.846 238 Q CB -0.295 28.455 28.738 0.020 0.000 0.902 238 Q HN 0.207 nan 8.270 nan 0.000 0.421 239 V N 0.991 120.970 119.914 0.110 0.000 2.407 239 V HA -0.246 3.590 4.120 -0.474 0.000 0.248 239 V C 2.373 178.552 176.094 0.142 0.000 1.055 239 V CA 1.686 64.075 62.300 0.149 0.000 1.049 239 V CB -0.469 31.522 31.823 0.280 0.000 0.662 239 V HN 0.303 nan 8.190 nan 0.000 0.455 240 R N -0.351 120.254 120.500 0.174 0.000 2.092 240 R HA -0.064 3.992 4.340 -0.474 0.000 0.231 240 R C 2.265 178.609 176.300 0.074 0.000 1.119 240 R CA 1.242 57.422 56.100 0.133 0.000 0.970 240 R CB -0.407 29.973 30.300 0.133 0.000 0.864 240 R HN 0.413 nan 8.270 nan 0.000 0.440 241 L N 0.082 121.341 121.223 0.060 0.000 2.131 241 L HA -0.167 3.889 4.340 -0.474 0.000 0.210 241 L C 2.393 179.285 176.870 0.037 0.000 1.092 241 L CA 1.053 55.917 54.840 0.041 0.000 0.759 241 L CB -0.236 41.843 42.059 0.034 0.000 0.903 241 L HN 0.015 nan 8.230 nan 0.000 0.435 242 R N 0.418 120.943 120.500 0.042 0.000 2.075 242 R HA -0.044 4.012 4.340 -0.474 0.000 0.232 242 R C 1.618 177.933 176.300 0.025 0.000 1.126 242 R CA 1.098 57.218 56.100 0.034 0.000 0.963 242 R CB -0.319 30.004 30.300 0.037 0.000 0.858 242 R HN 0.218 nan 8.270 nan 0.000 0.435 243 R N 1.533 122.047 120.500 0.024 0.000 2.849 243 R HA 0.048 4.103 4.340 -0.474 0.000 0.238 243 R C -0.439 175.868 176.300 0.012 0.000 1.403 243 R CA 0.281 56.387 56.100 0.011 0.000 1.303 243 R CB -0.443 29.857 30.300 -0.000 0.000 1.191 243 R HN 0.391 nan 8.270 nan 0.000 0.533 244 D N 0.000 120.409 120.400 0.015 0.000 6.856 244 D HA 0.000 4.356 4.640 -0.474 0.000 0.175 244 D CA 0.000 54.008 54.000 0.013 0.000 0.868 244 D CB 0.000 40.809 40.800 0.015 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683