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 3a58_1_C DATA FIRST_RESID 75 DATA SEQUENCE SNFLAEQYER DRKAIINCCF SRPDHKTGEP PNNYITHVRI IEDSKFPSSR DATA SEQUENCE PPPDSKLENK KKRLLILSAK PNNAKLIQIH KARENSDGSF QIGRTWQLTE DATA SEQUENCE LVRVEKDLEI SEGFILTXSK KYYWETNSAK ERTVFIKSLI TLYIQTFEGH DATA SEQUENCE VPELVNWDLS LFYLDERSYQ RAVITNRPGS 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 75 S HA 0.000 nan 4.470 nan 0.000 0.327 75 S C 0.000 174.761 174.600 0.268 0.000 1.055 75 S CA 0.000 58.354 58.200 0.257 0.000 1.107 75 S CB 0.000 63.277 63.200 0.129 0.000 0.593 76 N N 2.000 120.792 118.700 0.153 0.000 2.509 76 N HA 0.295 5.035 4.740 -0.000 0.000 0.239 76 N C 0.773 176.318 175.510 0.059 0.000 1.215 76 N CA 0.046 53.128 53.050 0.053 0.000 0.882 76 N CB -0.804 37.709 38.487 0.042 0.000 1.189 76 N HN 0.588 nan 8.380 nan 0.000 0.490 77 F N -1.524 118.449 119.950 0.038 0.000 2.293 77 F HA 0.081 4.608 4.527 -0.000 0.000 0.300 77 F C 1.256 177.093 175.800 0.062 0.000 1.086 77 F CA 0.573 58.601 58.000 0.047 0.000 1.375 77 F CB -0.312 38.714 39.000 0.042 0.000 1.045 77 F HN 0.052 nan 8.300 nan 0.000 0.516 78 L N 0.631 121.395 121.223 -0.764 0.000 2.072 78 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 78 L C 2.980 179.776 176.870 -0.124 0.000 1.079 78 L CA 1.075 55.624 54.840 -0.485 0.000 0.752 78 L CB -1.011 40.718 42.059 -0.550 0.000 0.906 78 L HN 0.341 nan 8.230 nan 0.000 0.436 79 A N 0.108 122.865 122.820 -0.105 0.000 1.877 79 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 79 A C 2.112 179.753 177.584 0.094 0.000 1.186 79 A CA 1.767 53.804 52.037 -0.001 0.000 0.620 79 A CB -0.482 18.505 19.000 -0.022 0.000 0.822 79 A HN 0.441 nan 8.150 nan 0.000 0.443 80 E N -1.076 119.170 120.200 0.077 0.000 2.077 80 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 80 E C 2.235 178.911 176.600 0.127 0.000 0.989 80 E CA 1.382 57.844 56.400 0.103 0.000 0.800 80 E CB -0.131 29.630 29.700 0.102 0.000 0.746 80 E HN 0.692 nan 8.360 nan 0.000 0.452 81 Q N 0.160 120.045 119.800 0.141 0.000 2.124 81 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 81 Q C 1.763 177.874 176.000 0.184 0.000 0.977 81 Q CA 1.430 57.329 55.803 0.160 0.000 0.850 81 Q CB -0.363 28.483 28.738 0.180 0.000 0.901 81 Q HN 0.431 nan 8.270 nan 0.000 0.429 82 Y N 0.438 120.791 120.300 0.089 0.000 2.163 82 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 82 Y C 1.974 177.960 175.900 0.144 0.000 1.136 82 Y CA 1.917 60.105 58.100 0.145 0.000 1.147 82 Y CB 0.034 38.529 38.460 0.059 0.000 0.987 82 Y HN 0.118 nan 8.280 nan 0.000 0.509 83 E N 0.471 120.810 120.200 0.232 0.000 2.058 83 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 83 E C 2.339 178.937 176.600 -0.003 0.000 0.997 83 E CA 1.352 57.818 56.400 0.110 0.000 0.801 83 E CB -0.437 29.338 29.700 0.124 0.000 0.746 83 E HN 0.475 nan 8.360 nan 0.000 0.450 84 R N 0.640 121.158 120.500 0.029 0.000 2.073 84 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 84 R C 1.708 177.991 176.300 -0.028 0.000 1.134 84 R CA 1.717 57.825 56.100 0.015 0.000 0.952 84 R CB -0.013 30.319 30.300 0.053 0.000 0.850 84 R HN 0.027 nan 8.270 nan 0.000 0.433 85 D N -0.192 120.178 120.400 -0.050 0.000 2.144 85 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 85 D C 1.913 177.951 176.300 -0.437 0.000 0.978 85 D CA 0.898 54.800 54.000 -0.163 0.000 0.833 85 D CB -0.170 40.545 40.800 -0.142 0.000 0.961 85 D HN 0.238 nan 8.370 nan 0.000 0.470 86 R N 0.998 121.207 120.500 -0.485 0.000 2.070 86 R HA -0.132 4.208 4.340 -0.000 0.000 0.233 86 R C 2.139 178.141 176.300 -0.497 0.000 1.137 86 R CA 1.452 57.159 56.100 -0.655 0.000 0.945 86 R CB -0.020 29.939 30.300 -0.569 0.000 0.845 86 R HN -0.003 nan 8.270 nan 0.000 0.430 87 K N -0.349 119.888 120.400 -0.272 0.000 2.063 87 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 87 K C 1.925 178.456 176.600 -0.115 0.000 1.048 87 K CA 1.538 57.725 56.287 -0.166 0.000 0.928 87 K CB -0.131 32.320 32.500 -0.083 0.000 0.713 87 K HN 0.301 nan 8.250 nan 0.000 0.442 88 A N 0.913 123.690 122.820 -0.071 0.000 1.898 88 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 88 A C 2.039 179.661 177.584 0.063 0.000 1.181 88 A CA 1.223 53.290 52.037 0.051 0.000 0.620 88 A CB -0.457 18.660 19.000 0.194 0.000 0.819 88 A HN 0.282 nan 8.150 nan 0.000 0.442 89 I N -0.274 120.218 120.570 -0.130 0.000 2.179 89 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 89 I C 2.322 178.455 176.117 0.026 0.000 1.088 89 I CA 1.313 62.500 61.300 -0.189 0.000 1.357 89 I CB -0.327 37.392 38.000 -0.469 0.000 1.051 89 I HN 0.297 nan 8.210 nan 0.000 0.409 90 I N 0.749 121.253 120.570 -0.110 0.000 2.208 90 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 90 I C 2.079 178.242 176.117 0.076 0.000 1.097 90 I CA 1.643 62.963 61.300 0.033 0.000 1.363 90 I CB -0.538 37.369 38.000 -0.155 0.000 1.051 90 I HN 0.289 nan 8.210 nan 0.000 0.413 91 N N 0.123 118.830 118.700 0.012 0.000 2.289 91 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 91 N C 1.701 177.226 175.510 0.024 0.000 1.016 91 N CA 1.584 54.644 53.050 0.018 0.000 0.872 91 N CB -0.093 38.398 38.487 0.006 0.000 0.973 91 N HN 0.592 nan 8.380 nan 0.000 0.433 92 C N -3.649 115.668 119.300 0.027 0.000 3.228 92 C HA 0.504 4.964 4.460 -0.000 0.000 0.290 92 C C 1.529 176.472 174.990 -0.079 0.000 1.301 92 C CA -0.695 58.324 59.018 0.002 0.000 1.703 92 C CB -0.930 26.828 27.740 0.030 0.000 2.141 92 C HN 0.412 nan 8.230 nan 0.000 0.656 93 C N -1.028 118.155 119.300 -0.194 0.000 3.931 93 C HA 0.473 4.933 4.460 -0.000 0.000 0.378 93 C C 0.153 174.508 174.990 -1.059 0.000 1.554 93 C CA -0.150 58.497 59.018 -0.618 0.000 1.926 93 C CB -0.958 26.275 27.740 -0.844 0.000 2.837 93 C HN 0.519 nan 8.230 nan 0.000 0.701 94 F N 1.264 121.216 119.950 0.002 0.000 2.619 94 F HA 0.251 4.778 4.527 -0.000 0.000 0.382 94 F C 1.256 177.061 175.800 0.009 0.000 1.466 94 F CA -0.033 57.976 58.000 0.015 0.000 1.137 94 F CB -0.023 39.008 39.000 0.051 0.000 1.205 94 F HN 0.138 nan 8.300 nan 0.000 0.525 95 S N -0.644 115.094 115.700 0.064 0.000 3.186 95 S HA 0.327 4.797 4.470 -0.000 0.000 0.253 95 S C 0.548 175.153 174.600 0.009 0.000 1.071 95 S CA -0.481 57.747 58.200 0.046 0.000 0.796 95 S CB 0.472 63.693 63.200 0.035 0.000 0.818 95 S HN 0.172 nan 8.310 nan 0.000 0.498 96 R N 1.979 122.464 120.500 -0.025 0.000 2.637 96 R HA 0.679 5.019 4.340 -0.000 0.000 0.291 96 R C -3.418 172.792 176.300 -0.151 0.000 0.963 96 R CA -2.170 53.885 56.100 -0.074 0.000 0.901 96 R CB -0.614 29.638 30.300 -0.080 0.000 1.160 96 R HN 0.007 nan 8.270 nan 0.000 0.457 97 P HA -0.201 nan 4.420 nan 0.000 0.275 97 P C -0.353 176.801 177.300 -0.244 0.000 1.227 97 P CA 0.386 63.393 63.100 -0.155 0.000 0.808 97 P CB 0.332 31.957 31.700 -0.125 0.000 0.858 98 D N 0.959 121.269 120.400 -0.149 0.000 2.479 98 D HA -0.116 4.524 4.640 -0.000 0.000 0.257 98 D C 0.853 177.065 176.300 -0.146 0.000 1.230 98 D CA 0.550 54.483 54.000 -0.113 0.000 0.912 98 D CB -0.008 40.761 40.800 -0.050 0.000 1.130 98 D HN 0.339 nan 8.370 nan 0.000 0.515 99 H N 3.460 122.502 119.070 -0.046 0.000 2.574 99 H HA 0.034 4.590 4.556 -0.000 0.000 0.277 99 H C 0.628 175.938 175.328 -0.030 0.000 1.058 99 H CA 0.700 56.724 56.048 -0.040 0.000 1.171 99 H CB 0.535 30.267 29.762 -0.051 0.000 1.304 99 H HN 0.436 nan 8.280 nan 0.000 0.620 100 K N -1.358 119.068 120.400 0.044 0.000 2.612 100 K HA 0.084 4.404 4.320 -0.000 0.000 0.177 100 K C 0.213 176.817 176.600 0.006 0.000 1.333 100 K CA 0.247 56.551 56.287 0.028 0.000 1.120 100 K CB 1.217 33.735 32.500 0.030 0.000 1.121 100 K HN -0.003 nan 8.250 nan 0.000 0.556 101 T N -1.743 112.805 114.554 -0.010 0.000 3.245 101 T HA 0.085 4.435 4.350 -0.000 0.000 0.261 101 T C 0.737 175.422 174.700 -0.025 0.000 0.842 101 T CA 0.253 62.346 62.100 -0.012 0.000 0.858 101 T CB 1.212 70.076 68.868 -0.006 0.000 1.262 101 T HN 0.232 nan 8.240 nan 0.000 0.587 102 G N 3.123 111.894 108.800 -0.048 0.000 2.225 102 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.264 102 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.264 102 G C -0.454 174.419 174.900 -0.046 0.000 1.060 102 G CA -0.115 44.949 45.100 -0.061 0.000 0.833 102 G HN 0.459 nan 8.290 nan 0.000 0.498 103 E N 0.029 120.205 120.200 -0.040 0.000 2.248 103 E HA 0.442 4.792 4.350 -0.000 0.000 0.272 103 E C -2.336 174.249 176.600 -0.026 0.000 1.008 103 E CA -2.235 54.152 56.400 -0.022 0.000 0.856 103 E CB 0.954 30.650 29.700 -0.007 0.000 1.120 103 E HN 0.140 nan 8.360 nan 0.000 0.397 104 P HA 0.010 nan 4.420 nan 0.000 0.267 104 P C -2.277 175.029 177.300 0.009 0.000 1.201 104 P CA -0.498 62.600 63.100 -0.003 0.000 0.775 104 P CB -0.250 31.456 31.700 0.010 0.000 0.854 105 P HA 0.109 nan 4.420 nan 0.000 0.276 105 P C -0.481 176.898 177.300 0.131 0.000 1.252 105 P CA -0.171 62.956 63.100 0.044 0.000 0.802 105 P CB 0.852 32.572 31.700 0.033 0.000 1.035 106 N N 0.626 119.466 118.700 0.232 0.000 2.381 106 N HA 0.120 4.860 4.740 -0.000 0.000 0.254 106 N C -0.262 175.457 175.510 0.349 0.000 1.264 106 N CA -0.324 52.907 53.050 0.300 0.000 0.942 106 N CB 0.166 38.895 38.487 0.404 0.000 1.190 106 N HN 0.420 nan 8.380 nan 0.000 0.495 107 N N 0.379 119.176 118.700 0.162 0.000 2.425 107 N HA 0.100 4.840 4.740 -0.000 0.000 0.268 107 N C -1.087 174.340 175.510 -0.138 0.000 0.991 107 N CA -0.474 52.612 53.050 0.060 0.000 0.931 107 N CB 0.597 39.105 38.487 0.037 0.000 1.130 107 N HN 0.447 nan 8.380 nan 0.000 0.493 108 Y N 2.316 122.353 120.300 -0.438 0.000 2.712 108 Y HA 0.007 4.557 4.550 -0.000 0.000 0.333 108 Y C 0.478 176.214 175.900 -0.273 0.000 1.225 108 Y CA 0.700 58.412 58.100 -0.648 0.000 1.499 108 Y CB 0.350 38.485 38.460 -0.541 0.000 1.288 108 Y HN 0.609 nan 8.280 nan 0.000 0.575 109 I N 2.399 122.423 120.570 -0.910 0.000 3.570 109 I HA 0.117 4.287 4.170 -0.000 0.000 0.270 109 I C 0.537 176.184 176.117 -0.783 0.000 1.162 109 I CA 0.535 61.484 61.300 -0.585 0.000 1.413 109 I CB 0.766 38.568 38.000 -0.330 0.000 1.437 109 I HN 0.686 nan 8.210 nan 0.000 0.457 110 T N -0.873 113.094 114.554 -0.977 0.000 2.663 110 T HA 0.335 4.685 4.350 -0.000 0.000 0.305 110 T C -2.034 172.582 174.700 -0.141 0.000 1.660 110 T CA -0.487 61.353 62.100 -0.434 0.000 0.976 110 T CB 1.115 69.956 68.868 -0.046 0.000 1.705 110 T HN 0.432 nan 8.240 nan 0.000 0.494 111 H N -1.144 117.986 119.070 0.101 0.000 2.967 111 H HA 0.816 5.372 4.556 -0.000 0.000 0.318 111 H C -2.182 173.178 175.328 0.052 0.000 1.375 111 H CA -0.676 55.406 56.048 0.056 0.000 1.132 111 H CB 1.012 30.783 29.762 0.015 0.000 1.848 111 H HN 0.684 nan 8.280 nan 0.000 0.524 112 V N 1.275 121.021 119.914 -0.280 0.000 2.924 112 V HA 0.416 4.535 4.120 -0.000 0.000 0.300 112 V C -0.829 175.145 176.094 -0.200 0.000 1.227 112 V CA -0.707 61.373 62.300 -0.366 0.000 0.954 112 V CB 2.221 33.594 31.823 -0.749 0.000 1.055 112 V HN 0.875 nan 8.190 nan 0.000 0.429 113 R N 5.071 125.539 120.500 -0.053 0.000 2.539 113 R HA 0.729 5.069 4.340 -0.000 0.000 0.275 113 R C -0.348 175.917 176.300 -0.059 0.000 1.077 113 R CA -0.019 56.078 56.100 -0.005 0.000 1.097 113 R CB 1.093 31.441 30.300 0.081 0.000 1.018 113 R HN 0.763 nan 8.270 nan 0.000 0.483 114 I N -1.777 118.757 120.570 -0.061 0.000 3.191 114 I HA 0.557 4.727 4.170 -0.000 0.000 0.313 114 I C -0.907 175.222 176.117 0.021 0.000 1.193 114 I CA -1.275 59.997 61.300 -0.047 0.000 0.968 114 I CB 2.140 39.997 38.000 -0.238 0.000 1.262 114 I HN 0.404 nan 8.210 nan 0.000 0.456 115 I N 1.872 122.502 120.570 0.100 0.000 2.418 115 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 115 I C -0.622 175.654 176.117 0.264 0.000 1.008 115 I CA -0.281 61.112 61.300 0.155 0.000 1.104 115 I CB 1.876 39.970 38.000 0.156 0.000 1.264 115 I HN 0.675 nan 8.210 nan 0.000 0.438 116 E N 5.553 125.929 120.200 0.292 0.000 2.195 116 E HA 0.216 4.566 4.350 -0.000 0.000 0.271 116 E C -1.429 175.345 176.600 0.291 0.000 0.923 116 E CA -0.669 55.979 56.400 0.413 0.000 0.790 116 E CB 1.809 31.806 29.700 0.494 0.000 1.155 116 E HN 0.483 nan 8.360 nan 0.000 0.402 117 D N 2.598 123.171 120.400 0.288 0.000 2.329 117 D HA 0.054 4.694 4.640 -0.000 0.000 0.232 117 D C 0.771 177.191 176.300 0.200 0.000 1.088 117 D CA -0.188 53.959 54.000 0.246 0.000 0.835 117 D CB 1.567 42.543 40.800 0.292 0.000 1.078 117 D HN 0.495 nan 8.370 nan 0.000 0.495 118 S N 3.910 119.699 115.700 0.149 0.000 2.399 118 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 118 S C 1.568 176.163 174.600 -0.009 0.000 1.022 118 S CA 0.727 58.980 58.200 0.088 0.000 0.983 118 S CB 0.028 63.272 63.200 0.074 0.000 0.803 118 S HN 0.482 nan 8.310 nan 0.000 0.480 119 K N 0.078 120.447 120.400 -0.052 0.000 2.217 119 K HA 0.126 4.446 4.320 -0.000 0.000 0.202 119 K C -0.489 175.634 176.600 -0.795 0.000 1.051 119 K CA 0.767 56.816 56.287 -0.397 0.000 0.952 119 K CB -0.027 32.224 32.500 -0.415 0.000 0.736 119 K HN 0.473 nan 8.250 nan 0.000 0.453 120 F N 0.509 120.463 119.950 0.007 0.000 2.584 120 F HA 0.226 4.753 4.527 -0.000 0.000 0.328 120 F C -1.924 173.872 175.800 -0.005 0.000 1.407 120 F CA -2.044 55.940 58.000 -0.026 0.000 1.145 120 F CB 1.359 40.316 39.000 -0.072 0.000 1.440 120 F HN -0.107 nan 8.300 nan 0.000 0.580 121 P HA -0.054 nan 4.420 nan 0.000 0.229 121 P C 0.869 178.164 177.300 -0.010 0.000 1.160 121 P CA 0.915 64.058 63.100 0.071 0.000 0.777 121 P CB 0.428 32.173 31.700 0.074 0.000 0.814 122 S N -1.989 113.700 115.700 -0.018 0.000 2.701 122 S HA 0.287 4.757 4.470 -0.000 0.000 0.242 122 S C 0.446 175.038 174.600 -0.013 0.000 1.025 122 S CA -0.260 57.897 58.200 -0.072 0.000 1.016 122 S CB -0.375 62.741 63.200 -0.140 0.000 0.977 122 S HN 0.198 nan 8.310 nan 0.000 0.546 123 S N 0.803 116.498 115.700 -0.008 0.000 2.550 123 S HA 0.569 5.039 4.470 -0.000 0.000 0.270 123 S C -0.701 173.583 174.600 -0.526 0.000 1.145 123 S CA -0.987 57.130 58.200 -0.139 0.000 0.852 123 S CB 1.458 64.620 63.200 -0.063 0.000 1.119 123 S HN 0.409 nan 8.310 nan 0.000 0.465 124 R N 1.261 121.234 120.500 -0.878 0.000 2.494 124 R HA 0.133 4.473 4.340 -0.000 0.000 0.291 124 R C -2.562 173.343 176.300 -0.658 0.000 0.953 124 R CA -0.353 55.035 56.100 -1.186 0.000 1.098 124 R CB -0.401 29.532 30.300 -0.612 0.000 0.911 124 R HN 0.420 nan 8.270 nan 0.000 0.407 125 P HA 0.231 nan 4.420 nan 0.000 0.282 125 P C -2.434 174.525 177.300 -0.568 0.000 1.249 125 P CA -1.438 61.283 63.100 -0.632 0.000 0.806 125 P CB 0.700 32.214 31.700 -0.310 0.000 0.984 126 P HA 0.122 nan 4.420 nan 0.000 0.269 126 P C -2.068 175.074 177.300 -0.264 0.000 1.209 126 P CA -1.374 61.468 63.100 -0.430 0.000 0.776 126 P CB -0.261 31.177 31.700 -0.438 0.000 0.876 127 P HA -0.160 nan 4.420 nan 0.000 0.224 127 P C 0.433 177.692 177.300 -0.068 0.000 1.142 127 P CA 1.480 64.525 63.100 -0.092 0.000 0.778 127 P CB -0.265 31.395 31.700 -0.067 0.000 0.764 128 D N -3.302 117.047 120.400 -0.084 0.000 2.402 128 D HA 0.059 4.699 4.640 -0.000 0.000 0.216 128 D C 0.203 176.493 176.300 -0.017 0.000 1.128 128 D CA -0.341 53.635 54.000 -0.040 0.000 0.833 128 D CB -0.270 40.511 40.800 -0.031 0.000 0.971 128 D HN -0.183 nan 8.370 nan 0.000 0.503 129 S N 1.332 117.009 115.700 -0.038 0.000 2.465 129 S HA 0.056 4.526 4.470 -0.000 0.000 0.280 129 S C 0.394 175.032 174.600 0.065 0.000 1.232 129 S CA -0.937 57.293 58.200 0.050 0.000 1.066 129 S CB 0.119 63.356 63.200 0.062 0.000 0.929 129 S HN 0.352 nan 8.310 nan 0.000 0.494 130 K N 4.319 124.765 120.400 0.077 0.000 2.485 130 K HA 0.013 4.333 4.320 -0.000 0.000 0.277 130 K C 1.119 177.761 176.600 0.070 0.000 0.990 130 K CA -0.512 55.812 56.287 0.062 0.000 0.994 130 K CB 0.269 32.804 32.500 0.057 0.000 0.906 130 K HN 0.499 nan 8.250 nan 0.000 0.488 131 L N 2.490 123.747 121.223 0.057 0.000 2.137 131 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 131 L C 1.656 178.566 176.870 0.066 0.000 1.085 131 L CA 1.900 56.776 54.840 0.061 0.000 0.760 131 L CB -0.567 41.522 42.059 0.049 0.000 0.893 131 L HN 0.827 nan 8.230 nan 0.000 0.434 132 E N -0.550 119.686 120.200 0.060 0.000 2.331 132 E HA -0.173 4.176 4.350 -0.000 0.000 0.199 132 E C 1.705 178.346 176.600 0.070 0.000 1.008 132 E CA 1.231 57.666 56.400 0.057 0.000 0.843 132 E CB -0.317 29.411 29.700 0.047 0.000 0.761 132 E HN 0.684 nan 8.360 nan 0.000 0.507 133 N N -0.013 118.739 118.700 0.087 0.000 2.422 133 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 133 N C -0.346 175.239 175.510 0.124 0.000 1.080 133 N CA 0.061 53.174 53.050 0.106 0.000 0.893 133 N CB 0.366 38.936 38.487 0.139 0.000 0.973 133 N HN -0.069 nan 8.380 nan 0.000 0.456 134 K N 1.807 122.278 120.400 0.117 0.000 2.205 134 K HA 0.285 4.605 4.320 -0.000 0.000 0.279 134 K C -0.422 176.248 176.600 0.117 0.000 1.027 134 K CA 0.093 56.458 56.287 0.130 0.000 0.932 134 K CB 1.329 33.901 32.500 0.119 0.000 1.032 134 K HN 0.003 nan 8.250 nan 0.000 0.466 135 K N 2.089 122.569 120.400 0.135 0.000 2.345 135 K HA 0.317 4.637 4.320 -0.000 0.000 0.255 135 K C -0.552 176.116 176.600 0.114 0.000 0.934 135 K CA -0.714 55.644 56.287 0.119 0.000 0.801 135 K CB 2.174 34.753 32.500 0.132 0.000 1.137 135 K HN 0.277 nan 8.250 nan 0.000 0.424 136 K N 3.635 124.090 120.400 0.091 0.000 2.248 136 K HA 0.345 4.665 4.320 -0.000 0.000 0.281 136 K C -0.088 176.558 176.600 0.077 0.000 1.054 136 K CA -0.674 55.663 56.287 0.083 0.000 0.903 136 K CB 0.808 33.355 32.500 0.078 0.000 1.077 136 K HN 0.369 nan 8.250 nan 0.000 0.474 137 R N 1.928 122.458 120.500 0.051 0.000 2.906 137 R HA 0.576 4.916 4.340 -0.000 0.000 0.258 137 R C -0.939 175.352 176.300 -0.014 0.000 1.156 137 R CA -1.086 55.032 56.100 0.031 0.000 0.996 137 R CB 0.620 30.918 30.300 -0.003 0.000 1.259 137 R HN 0.298 nan 8.270 nan 0.000 0.462 138 L N 0.401 121.604 121.223 -0.034 0.000 2.376 138 L HA 0.586 4.926 4.340 -0.000 0.000 0.258 138 L C -0.778 176.007 176.870 -0.143 0.000 1.013 138 L CA -0.450 54.344 54.840 -0.076 0.000 0.822 138 L CB 1.651 43.694 42.059 -0.027 0.000 1.388 138 L HN 0.259 nan 8.230 nan 0.000 0.413 139 L N 2.846 123.949 121.223 -0.200 0.000 2.333 139 L HA 0.642 4.982 4.340 -0.000 0.000 0.280 139 L C -0.979 175.895 176.870 0.007 0.000 1.004 139 L CA -0.390 54.353 54.840 -0.161 0.000 0.820 139 L CB 1.718 43.573 42.059 -0.341 0.000 1.247 139 L HN 0.454 nan 8.230 nan 0.000 0.416 140 I N 4.048 124.705 120.570 0.145 0.000 2.509 140 I HA 0.443 4.613 4.170 -0.000 0.000 0.293 140 I C -0.648 175.591 176.117 0.203 0.000 1.020 140 I CA -0.587 60.831 61.300 0.197 0.000 1.088 140 I CB 2.379 40.539 38.000 0.267 0.000 1.267 140 I HN 0.365 nan 8.210 nan 0.000 0.430 141 L N 5.205 126.452 121.223 0.041 0.000 2.317 141 L HA 0.681 5.021 4.340 -0.000 0.000 0.281 141 L C -0.124 176.657 176.870 -0.148 0.000 1.024 141 L CA -0.252 54.571 54.840 -0.028 0.000 0.810 141 L CB 1.812 43.833 42.059 -0.064 0.000 1.240 141 L HN 0.770 nan 8.230 nan 0.000 0.427 142 S N 1.499 117.176 115.700 -0.038 0.000 2.596 142 S HA 0.907 5.377 4.470 -0.000 0.000 0.270 142 S C -1.016 173.597 174.600 0.022 0.000 1.155 142 S CA -0.744 57.420 58.200 -0.060 0.000 0.827 142 S CB 2.094 65.326 63.200 0.054 0.000 1.130 142 S HN 0.738 nan 8.310 nan 0.000 0.467 143 A N 1.086 123.915 122.820 0.015 0.000 2.384 143 A HA 0.834 5.154 4.320 -0.000 0.000 0.312 143 A C -0.560 177.065 177.584 0.068 0.000 1.113 143 A CA -0.921 51.128 52.037 0.020 0.000 0.779 143 A CB 0.935 19.918 19.000 -0.029 0.000 1.307 143 A HN 0.658 nan 8.150 nan 0.000 0.436 144 K N 1.104 121.537 120.400 0.055 0.000 2.355 144 K HA 0.169 4.489 4.320 -0.000 0.000 0.270 144 K C -1.824 174.804 176.600 0.047 0.000 1.003 144 K CA -1.511 54.815 56.287 0.064 0.000 0.957 144 K CB 0.544 33.070 32.500 0.044 0.000 0.939 144 K HN 0.299 nan 8.250 nan 0.000 0.482 145 P HA -0.227 nan 4.420 nan 0.000 0.215 145 P C 0.743 178.055 177.300 0.020 0.000 1.157 145 P CA 1.780 64.905 63.100 0.040 0.000 0.874 145 P CB 0.099 31.823 31.700 0.040 0.000 0.790 146 N N -1.751 116.958 118.700 0.016 0.000 2.109 146 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 146 N C 0.802 176.309 175.510 -0.005 0.000 1.034 146 N CA 0.737 53.790 53.050 0.005 0.000 0.846 146 N CB -0.822 37.668 38.487 0.006 0.000 1.010 146 N HN -0.080 nan 8.380 nan 0.000 0.425 147 N N -0.135 118.561 118.700 -0.007 0.000 2.425 147 N HA 0.300 5.040 4.740 -0.000 0.000 0.268 147 N C -0.409 175.080 175.510 -0.036 0.000 0.991 147 N CA -0.241 52.795 53.050 -0.024 0.000 0.931 147 N CB 1.653 40.125 38.487 -0.025 0.000 1.130 147 N HN 0.419 nan 8.380 nan 0.000 0.493 148 A N 3.736 126.525 122.820 -0.052 0.000 2.238 148 A HA 0.044 4.364 4.320 -0.000 0.000 0.208 148 A C 1.250 178.767 177.584 -0.111 0.000 1.177 148 A CA 0.739 52.736 52.037 -0.068 0.000 0.804 148 A CB 0.068 19.029 19.000 -0.065 0.000 0.823 148 A HN 0.530 nan 8.150 nan 0.000 0.482 149 K N -0.201 120.122 120.400 -0.129 0.000 2.358 149 K HA 0.294 4.614 4.320 -0.000 0.000 0.197 149 K C -0.245 176.232 176.600 -0.206 0.000 1.025 149 K CA 0.177 56.336 56.287 -0.213 0.000 1.104 149 K CB 0.268 32.638 32.500 -0.217 0.000 0.855 149 K HN 0.423 nan 8.250 nan 0.000 0.531 150 L N 2.317 123.473 121.223 -0.112 0.000 2.360 150 L HA 0.331 4.671 4.340 -0.000 0.000 0.265 150 L C -0.432 176.414 176.870 -0.039 0.000 1.066 150 L CA -0.781 54.023 54.840 -0.060 0.000 0.929 150 L CB 0.097 42.147 42.059 -0.014 0.000 1.306 150 L HN -0.192 nan 8.230 nan 0.000 0.434 151 I N 2.134 122.666 120.570 -0.065 0.000 2.440 151 I HA 0.274 4.444 4.170 -0.000 0.000 0.294 151 I C 0.302 176.425 176.117 0.011 0.000 0.995 151 I CA 0.100 61.377 61.300 -0.039 0.000 1.306 151 I CB 1.394 39.347 38.000 -0.077 0.000 1.407 151 I HN 0.502 nan 8.210 nan 0.000 0.501 152 Q N 5.521 125.314 119.800 -0.011 0.000 2.423 152 Q HA 0.698 5.038 4.340 -0.000 0.000 0.278 152 Q C -1.326 174.553 176.000 -0.202 0.000 1.097 152 Q CA -0.860 54.898 55.803 -0.075 0.000 0.809 152 Q CB 2.898 31.561 28.738 -0.125 0.000 1.391 152 Q HN 0.419 nan 8.270 nan 0.000 0.428 153 I N 1.762 122.251 120.570 -0.136 0.000 2.406 153 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 153 I C -0.558 175.535 176.117 -0.039 0.000 0.999 153 I CA -0.802 60.487 61.300 -0.019 0.000 1.124 153 I CB 1.116 39.230 38.000 0.189 0.000 1.289 153 I HN 0.422 nan 8.210 nan 0.000 0.441 154 H N 5.067 124.304 119.070 0.280 0.000 2.524 154 H HA 0.397 4.952 4.556 -0.000 0.000 0.353 154 H C -0.948 174.501 175.328 0.201 0.000 1.136 154 H CA -0.931 55.256 56.048 0.231 0.000 1.193 154 H CB 2.580 32.457 29.762 0.192 0.000 1.558 154 H HN 0.430 nan 8.280 nan 0.000 0.515 155 K N 1.937 122.517 120.400 0.299 0.000 2.293 155 K HA 0.606 4.926 4.320 -0.000 0.000 0.267 155 K C -1.026 175.652 176.600 0.129 0.000 1.010 155 K CA -0.543 55.852 56.287 0.179 0.000 0.875 155 K CB 0.779 33.421 32.500 0.236 0.000 1.106 155 K HN 0.727 nan 8.250 nan 0.000 0.450 156 A N 4.043 126.921 122.820 0.097 0.000 2.350 156 A HA 0.655 4.975 4.320 -0.000 0.000 0.318 156 A C -1.116 176.553 177.584 0.142 0.000 1.132 156 A CA -0.882 51.226 52.037 0.119 0.000 0.811 156 A CB 1.286 20.357 19.000 0.119 0.000 1.313 156 A HN 0.821 nan 8.150 nan 0.000 0.454 157 R N 0.661 121.263 120.500 0.170 0.000 2.561 157 R HA 0.417 4.757 4.340 -0.000 0.000 0.297 157 R C -0.906 175.486 176.300 0.153 0.000 0.969 157 R CA -0.336 55.850 56.100 0.145 0.000 0.879 157 R CB 1.439 31.787 30.300 0.080 0.000 1.178 157 R HN 0.879 nan 8.270 nan 0.000 0.445 158 E N 3.673 123.924 120.200 0.085 0.000 2.259 158 E HA 0.141 4.491 4.350 -0.000 0.000 0.281 158 E C -0.732 175.739 176.600 -0.215 0.000 1.027 158 E CA -0.611 55.630 56.400 -0.266 0.000 0.838 158 E CB 0.747 30.216 29.700 -0.385 0.000 1.066 158 E HN 0.521 nan 8.360 nan 0.000 0.401 159 N N 2.177 120.715 118.700 -0.270 0.000 2.491 159 N HA 0.199 4.939 4.740 -0.000 0.000 0.279 159 N C -0.154 175.245 175.510 -0.185 0.000 1.236 159 N CA -0.613 52.336 53.050 -0.168 0.000 0.982 159 N CB 0.782 39.189 38.487 -0.132 0.000 1.194 159 N HN 0.375 nan 8.380 nan 0.000 0.582 160 S N 0.243 115.870 115.700 -0.123 0.000 2.695 160 S HA -0.065 4.405 4.470 -0.000 0.000 0.250 160 S C 0.494 175.016 174.600 -0.129 0.000 1.355 160 S CA 0.626 58.762 58.200 -0.107 0.000 0.965 160 S CB -0.252 62.904 63.200 -0.072 0.000 0.987 160 S HN 0.873 nan 8.310 nan 0.000 0.576 161 D N -1.527 118.813 120.400 -0.100 0.000 3.043 161 D HA -0.206 4.434 4.640 -0.000 0.000 0.215 161 D C 0.747 176.970 176.300 -0.127 0.000 1.165 161 D CA 2.031 55.974 54.000 -0.096 0.000 0.953 161 D CB -1.749 39.001 40.800 -0.083 0.000 1.115 161 D HN 1.317 nan 8.370 nan 0.000 0.392 162 G N -1.248 107.439 108.800 -0.189 0.000 2.184 162 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 162 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 162 G C 0.407 175.060 174.900 -0.411 0.000 0.975 162 G CA 1.228 46.169 45.100 -0.265 0.000 0.642 162 G HN 1.603 nan 8.290 nan 0.000 0.536 163 S N -0.627 114.863 115.700 -0.351 0.000 2.669 163 S HA 0.840 5.310 4.470 -0.000 0.000 0.270 163 S C -0.228 174.056 174.600 -0.526 0.000 1.225 163 S CA -0.616 57.412 58.200 -0.287 0.000 0.991 163 S CB 1.526 64.649 63.200 -0.130 0.000 0.987 163 S HN 0.495 nan 8.310 nan 0.000 0.552 164 F N -0.099 119.813 119.950 -0.064 0.000 2.561 164 F HA 0.544 5.071 4.527 -0.000 0.000 0.321 164 F C 0.305 176.064 175.800 -0.068 0.000 1.065 164 F CA -0.770 57.197 58.000 -0.055 0.000 0.934 164 F CB 2.101 41.073 39.000 -0.046 0.000 1.215 164 F HN 0.613 nan 8.300 nan 0.000 0.471 165 Q N 2.953 122.833 119.800 0.134 0.000 2.327 165 Q HA 0.503 4.843 4.340 -0.000 0.000 0.270 165 Q C -1.246 174.789 176.000 0.058 0.000 1.022 165 Q CA -0.468 55.363 55.803 0.046 0.000 0.773 165 Q CB 1.465 30.209 28.738 0.010 0.000 1.251 165 Q HN 0.677 nan 8.270 nan 0.000 0.457 166 I N 3.615 124.193 120.570 0.014 0.000 2.441 166 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 166 I C 0.883 177.014 176.117 0.023 0.000 1.049 166 I CA 0.006 61.318 61.300 0.019 0.000 1.381 166 I CB 1.101 39.072 38.000 -0.047 0.000 1.409 166 I HN 0.804 nan 8.210 nan 0.000 0.523 167 G N 5.495 114.321 108.800 0.044 0.000 3.434 167 G HA2 0.212 4.172 3.960 -0.000 0.000 0.192 167 G HA3 0.212 4.172 3.960 -0.000 0.000 0.192 167 G C 0.075 174.962 174.900 -0.023 0.000 1.704 167 G CA -0.305 44.805 45.100 0.018 0.000 0.936 167 G HN 0.495 nan 8.290 nan 0.000 0.623 168 R N 0.010 120.455 120.500 -0.092 0.000 2.756 168 R HA 0.392 4.732 4.340 -0.000 0.000 0.264 168 R C -0.813 175.276 176.300 -0.350 0.000 1.026 168 R CA 0.580 56.493 56.100 -0.311 0.000 1.121 168 R CB -0.151 29.833 30.300 -0.527 0.000 0.999 168 R HN 0.355 nan 8.270 nan 0.000 0.449 169 T N 3.441 117.713 114.554 -0.469 0.000 2.933 169 T HA 0.504 4.854 4.350 -0.000 0.000 0.305 169 T C -1.156 173.330 174.700 -0.355 0.000 1.092 169 T CA -0.580 61.376 62.100 -0.241 0.000 1.008 169 T CB 0.833 69.723 68.868 0.037 0.000 1.102 169 T HN 0.441 nan 8.240 nan 0.000 0.469 170 W N 0.801 122.097 121.300 -0.007 0.000 2.902 170 W HA 0.539 5.199 4.660 -0.000 0.000 0.346 170 W C -0.411 176.114 176.519 0.011 0.000 1.139 170 W CA -0.695 56.666 57.345 0.028 0.000 1.139 170 W CB 1.984 31.474 29.460 0.050 0.000 1.439 170 W HN 0.397 nan 8.180 nan 0.000 0.558 171 Q N 1.146 121.130 119.800 0.307 0.000 2.256 171 Q HA 0.278 4.618 4.340 -0.000 0.000 0.257 171 Q C 1.046 177.190 176.000 0.240 0.000 0.936 171 Q CA -0.230 55.698 55.803 0.209 0.000 0.903 171 Q CB 1.823 30.667 28.738 0.177 0.000 1.263 171 Q HN 0.438 nan 8.270 nan 0.000 0.440 172 L N 1.677 123.033 121.223 0.222 0.000 2.089 172 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 172 L C 1.116 178.207 176.870 0.370 0.000 1.079 172 L CA 1.755 56.772 54.840 0.295 0.000 0.758 172 L CB -0.109 42.122 42.059 0.287 0.000 0.891 172 L HN 0.788 nan 8.230 nan 0.000 0.433 173 T N -0.640 114.115 114.554 0.336 0.000 2.721 173 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 173 T C 1.538 176.305 174.700 0.112 0.000 1.038 173 T CA 1.718 63.906 62.100 0.146 0.000 1.145 173 T CB -0.242 68.723 68.868 0.162 0.000 0.858 173 T HN 0.484 nan 8.240 nan 0.000 0.459 174 E N 0.299 120.601 120.200 0.171 0.000 2.268 174 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 174 E C 0.630 177.300 176.600 0.116 0.000 0.995 174 E CA -0.001 56.494 56.400 0.158 0.000 0.836 174 E CB -0.106 29.740 29.700 0.243 0.000 0.763 174 E HN 0.398 nan 8.360 nan 0.000 0.491 175 L N 2.041 123.342 121.223 0.129 0.000 2.638 175 L HA -0.064 4.276 4.340 -0.000 0.000 0.273 175 L C 0.729 177.573 176.870 -0.043 0.000 1.147 175 L CA 0.054 54.919 54.840 0.042 0.000 0.941 175 L CB 0.575 42.670 42.059 0.061 0.000 1.251 175 L HN 0.039 nan 8.230 nan 0.000 0.479 176 V N 4.892 124.783 119.914 -0.039 0.000 3.085 176 V HA 0.170 4.290 4.120 -0.000 0.000 0.245 176 V C 0.816 176.867 176.094 -0.071 0.000 1.114 176 V CA 0.458 62.724 62.300 -0.056 0.000 1.108 176 V CB 0.137 31.953 31.823 -0.011 0.000 0.798 176 V HN 0.758 nan 8.190 nan 0.000 0.471 177 R N -0.224 120.251 120.500 -0.042 0.000 2.604 177 R HA 0.594 4.934 4.340 -0.000 0.000 0.270 177 R C -2.371 173.951 176.300 0.036 0.000 1.052 177 R CA -0.303 55.794 56.100 -0.005 0.000 0.902 177 R CB 2.623 32.941 30.300 0.031 0.000 1.233 177 R HN 0.002 nan 8.270 nan 0.000 0.455 178 V N 3.321 123.285 119.914 0.084 0.000 2.409 178 V HA 0.368 4.488 4.120 -0.000 0.000 0.290 178 V C -0.613 175.791 176.094 0.517 0.000 1.017 178 V CA -0.642 61.778 62.300 0.200 0.000 0.841 178 V CB 1.455 33.255 31.823 -0.039 0.000 1.003 178 V HN 0.765 nan 8.190 nan 0.000 0.426 179 E N 4.094 124.596 120.200 0.503 0.000 2.199 179 E HA 0.482 4.832 4.350 -0.000 0.000 0.269 179 E C -0.814 175.921 176.600 0.224 0.000 0.899 179 E CA -0.859 55.763 56.400 0.369 0.000 0.772 179 E CB 1.972 31.765 29.700 0.155 0.000 1.155 179 E HN 0.609 nan 8.360 nan 0.000 0.408 180 K N 3.359 123.449 120.400 -0.517 0.000 2.172 180 K HA 0.088 4.408 4.320 -0.000 0.000 0.276 180 K C -0.676 175.732 176.600 -0.320 0.000 1.013 180 K CA -0.612 55.179 56.287 -0.827 0.000 0.913 180 K CB 0.978 32.400 32.500 -1.796 0.000 1.055 180 K HN 0.457 nan 8.250 nan 0.000 0.461 181 D N 4.362 124.702 120.400 -0.100 0.000 2.308 181 D HA 0.025 4.665 4.640 -0.000 0.000 0.251 181 D C 0.842 177.106 176.300 -0.060 0.000 1.127 181 D CA -0.308 53.697 54.000 0.007 0.000 0.876 181 D CB 1.142 42.046 40.800 0.173 0.000 1.176 181 D HN 0.392 nan 8.370 nan 0.000 0.446 182 L N 3.862 125.046 121.223 -0.064 0.000 2.313 182 L HA -0.007 4.333 4.340 -0.000 0.000 0.214 182 L C 1.983 178.832 176.870 -0.035 0.000 1.119 182 L CA 1.225 56.022 54.840 -0.071 0.000 0.809 182 L CB -0.641 41.376 42.059 -0.071 0.000 0.933 182 L HN 0.446 nan 8.230 nan 0.000 0.449 183 E N -0.972 119.222 120.200 -0.010 0.000 2.045 183 E HA 0.108 4.458 4.350 -0.000 0.000 0.190 183 E C 0.352 176.966 176.600 0.024 0.000 0.968 183 E CA 0.496 56.896 56.400 -0.000 0.000 0.813 183 E CB 0.238 29.933 29.700 -0.008 0.000 0.780 183 E HN 0.042 nan 8.360 nan 0.000 0.455 184 I N 1.785 122.391 120.570 0.061 0.000 2.315 184 I HA 0.078 4.248 4.170 -0.000 0.000 0.291 184 I C 0.852 177.026 176.117 0.094 0.000 1.006 184 I CA -0.004 61.351 61.300 0.092 0.000 1.265 184 I CB 1.127 39.221 38.000 0.157 0.000 1.387 184 I HN 0.020 nan 8.210 nan 0.000 0.475 185 S N 3.648 119.396 115.700 0.079 0.000 2.603 185 S HA -0.036 4.434 4.470 -0.000 0.000 0.229 185 S C 0.886 175.560 174.600 0.122 0.000 0.972 185 S CA 0.392 58.639 58.200 0.078 0.000 0.935 185 S CB -0.152 63.083 63.200 0.057 0.000 0.769 185 S HN 0.680 nan 8.310 nan 0.000 0.536 186 E N 1.186 121.479 120.200 0.155 0.000 2.490 186 E HA 0.295 4.645 4.350 -0.000 0.000 0.209 186 E C 0.991 177.761 176.600 0.283 0.000 0.971 186 E CA 0.220 56.741 56.400 0.202 0.000 0.988 186 E CB 0.017 29.823 29.700 0.177 0.000 1.029 186 E HN 0.513 nan 8.360 nan 0.000 0.496 187 G N 1.015 109.957 108.800 0.236 0.000 2.432 187 G HA2 0.463 4.423 3.960 -0.000 0.000 0.257 187 G HA3 0.463 4.423 3.960 -0.000 0.000 0.257 187 G C -0.453 174.581 174.900 0.223 0.000 1.238 187 G CA -0.308 44.881 45.100 0.149 0.000 0.838 187 G HN 0.123 nan 8.290 nan 0.000 0.547 188 F N -0.391 119.427 119.950 -0.220 0.000 2.719 188 F HA 0.721 5.248 4.527 -0.000 0.000 0.309 188 F C -1.382 174.353 175.800 -0.108 0.000 1.138 188 F CA -1.867 56.135 58.000 0.003 0.000 0.943 188 F CB 1.173 40.342 39.000 0.281 0.000 1.304 188 F HN 0.395 nan 8.300 nan 0.000 0.445 189 I N 3.229 123.879 120.570 0.133 0.000 2.498 189 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 189 I C -1.179 175.039 176.117 0.169 0.000 1.032 189 I CA -0.814 60.484 61.300 -0.002 0.000 1.073 189 I CB 2.105 40.139 38.000 0.057 0.000 1.251 189 I HN 0.525 nan 8.210 nan 0.000 0.426 190 L N 5.322 126.588 121.223 0.073 0.000 2.341 190 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 190 L C -0.234 176.677 176.870 0.069 0.000 1.005 190 L CA -0.333 54.585 54.840 0.130 0.000 0.818 190 L CB 2.135 44.315 42.059 0.202 0.000 1.259 190 L HN 0.619 nan 8.230 nan 0.000 0.418 194 K N 0.736 121.145 120.400 0.014 0.000 2.263 194 K HA 0.639 4.959 4.320 -0.000 0.000 0.249 194 K C -1.438 174.903 176.600 -0.432 0.000 1.076 194 K CA -0.890 55.249 56.287 -0.247 0.000 0.884 194 K CB 1.492 33.759 32.500 -0.389 0.000 1.394 194 K HN -0.028 nan 8.250 nan 0.000 0.476 195 K N 1.057 121.169 120.400 -0.480 0.000 2.156 195 K HA 0.328 4.648 4.320 -0.000 0.000 0.271 195 K C -1.534 174.674 176.600 -0.653 0.000 0.995 195 K CA -0.263 55.790 56.287 -0.390 0.000 0.890 195 K CB 0.602 32.980 32.500 -0.204 0.000 1.073 195 K HN 0.357 nan 8.250 nan 0.000 0.454 196 Y N 2.310 122.409 120.300 -0.335 0.000 2.346 196 Y HA 0.210 4.760 4.550 -0.000 0.000 0.332 196 Y C -0.994 174.451 175.900 -0.759 0.000 0.985 196 Y CA -0.991 56.706 58.100 -0.672 0.000 1.112 196 Y CB 1.168 38.922 38.460 -1.177 0.000 1.170 196 Y HN 0.471 nan 8.280 nan 0.000 0.447 197 Y N 3.806 123.758 120.300 -0.580 0.000 2.328 197 Y HA 0.538 5.088 4.550 -0.000 0.000 0.337 197 Y C -1.402 174.156 175.900 -0.570 0.000 1.008 197 Y CA -1.085 56.737 58.100 -0.463 0.000 1.129 197 Y CB 0.833 39.164 38.460 -0.216 0.000 1.185 197 Y HN 0.587 nan 8.280 nan 0.000 0.476 198 W N 4.554 125.207 121.300 -1.078 0.000 3.127 198 W HA 0.395 5.055 4.660 -0.000 0.000 0.330 198 W C -1.106 174.890 176.519 -0.873 0.000 1.187 198 W CA -1.119 55.752 57.345 -0.790 0.000 1.198 198 W CB 2.106 31.145 29.460 -0.702 0.000 1.408 198 W HN 0.538 nan 8.180 nan 0.000 0.529 199 E N 0.804 121.004 120.200 -0.001 0.000 2.199 199 E HA 0.405 4.755 4.350 -0.000 0.000 0.269 199 E C -0.297 176.448 176.600 0.242 0.000 0.899 199 E CA -0.543 55.938 56.400 0.135 0.000 0.772 199 E CB 2.845 32.662 29.700 0.194 0.000 1.155 199 E HN -0.005 nan 8.360 nan 0.000 0.408 200 T N 1.326 116.063 114.554 0.305 0.000 2.816 200 T HA 0.079 4.429 4.350 -0.000 0.000 0.282 200 T C 1.151 175.940 174.700 0.148 0.000 0.993 200 T CA -0.447 61.779 62.100 0.209 0.000 0.994 200 T CB 0.509 69.488 68.868 0.185 0.000 1.025 200 T HN 0.361 nan 8.240 nan 0.000 0.529 201 N N 0.715 119.482 118.700 0.112 0.000 2.216 201 N HA 0.004 4.744 4.740 -0.000 0.000 0.183 201 N C 0.473 176.057 175.510 0.123 0.000 1.017 201 N CA 0.562 53.684 53.050 0.119 0.000 0.861 201 N CB -0.013 38.547 38.487 0.122 0.000 0.986 201 N HN 0.645 nan 8.380 nan 0.000 0.428 202 S N -1.771 113.995 115.700 0.111 0.000 2.549 202 S HA 0.723 5.193 4.470 -0.000 0.000 0.280 202 S C 0.786 175.440 174.600 0.090 0.000 1.109 202 S CA -0.376 57.887 58.200 0.106 0.000 0.905 202 S CB 2.231 65.497 63.200 0.109 0.000 1.081 202 S HN 0.129 nan 8.310 nan 0.000 0.477 203 A N 2.144 125.016 122.820 0.086 0.000 1.927 203 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 203 A C 2.029 179.649 177.584 0.060 0.000 1.185 203 A CA 2.453 54.538 52.037 0.080 0.000 0.639 203 A CB -1.074 17.965 19.000 0.065 0.000 0.820 203 A HN 0.928 nan 8.150 nan 0.000 0.451 204 K N 0.395 120.818 120.400 0.038 0.000 2.063 204 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 204 K C 1.723 178.324 176.600 0.002 0.000 1.048 204 K CA 2.142 58.434 56.287 0.008 0.000 0.928 204 K CB -0.430 32.060 32.500 -0.017 0.000 0.713 204 K HN 0.649 nan 8.250 nan 0.000 0.442 205 E N -0.165 120.041 120.200 0.009 0.000 2.153 205 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 205 E C 2.147 178.764 176.600 0.028 0.000 0.988 205 E CA 0.934 57.336 56.400 0.003 0.000 0.811 205 E CB -0.130 29.574 29.700 0.007 0.000 0.746 205 E HN 0.313 nan 8.360 nan 0.000 0.466 206 R N 0.805 121.337 120.500 0.055 0.000 2.066 206 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 206 R C 2.584 178.913 176.300 0.048 0.000 1.131 206 R CA 1.987 58.120 56.100 0.054 0.000 0.955 206 R CB -0.452 29.930 30.300 0.137 0.000 0.851 206 R HN 0.213 nan 8.270 nan 0.000 0.432 207 T N -1.290 113.301 114.554 0.062 0.000 2.867 207 T HA -0.041 4.308 4.350 -0.000 0.000 0.268 207 T C 1.900 176.585 174.700 -0.024 0.000 1.057 207 T CA 1.394 63.515 62.100 0.035 0.000 1.136 207 T CB -0.216 68.669 68.868 0.029 0.000 0.874 207 T HN 0.087 nan 8.240 nan 0.000 0.466 208 V N 0.517 120.420 119.914 -0.019 0.000 2.358 208 V HA 0.034 4.153 4.120 -0.000 0.000 0.246 208 V C 2.172 178.247 176.094 -0.031 0.000 1.047 208 V CA 1.846 64.120 62.300 -0.043 0.000 1.035 208 V CB -0.960 30.824 31.823 -0.064 0.000 0.658 208 V HN 0.553 nan 8.190 nan 0.000 0.452 209 F N 0.527 120.376 119.950 -0.168 0.000 2.113 209 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 209 F C 2.211 177.870 175.800 -0.235 0.000 1.103 209 F CA 1.481 59.361 58.000 -0.201 0.000 1.248 209 F CB -0.242 38.617 39.000 -0.236 0.000 0.999 209 F HN 0.001 nan 8.300 nan 0.000 0.475 210 I N 0.740 121.083 120.570 -0.377 0.000 2.208 210 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 210 I C 2.259 178.144 176.117 -0.388 0.000 1.097 210 I CA 1.479 62.446 61.300 -0.555 0.000 1.363 210 I CB -1.377 36.269 38.000 -0.590 0.000 1.051 210 I HN 0.229 nan 8.210 nan 0.000 0.413 211 K N 0.350 120.663 120.400 -0.146 0.000 2.026 211 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 211 K C 2.400 178.918 176.600 -0.137 0.000 1.048 211 K CA 1.639 57.937 56.287 0.018 0.000 0.929 211 K CB -0.193 32.307 32.500 -0.000 0.000 0.713 211 K HN 0.099 nan 8.250 nan 0.000 0.439 212 S N 1.142 116.712 115.700 -0.216 0.000 2.359 212 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 212 S C 1.813 176.219 174.600 -0.323 0.000 1.039 212 S CA 1.321 59.380 58.200 -0.235 0.000 1.042 212 S CB -0.299 62.761 63.200 -0.233 0.000 0.915 212 S HN 0.184 nan 8.310 nan 0.000 0.439 213 L N 1.947 122.838 121.223 -0.553 0.000 1.989 213 L HA -0.089 4.250 4.340 -0.000 0.000 0.211 213 L C 2.043 178.706 176.870 -0.345 0.000 1.071 213 L CA 1.905 56.426 54.840 -0.531 0.000 0.749 213 L CB -0.822 40.760 42.059 -0.795 0.000 0.890 213 L HN 0.529 nan 8.230 nan 0.000 0.431 214 I N -3.407 116.887 120.570 -0.459 0.000 2.546 214 I HA -0.111 4.059 4.170 -0.000 0.000 0.255 214 I C 2.010 177.995 176.117 -0.219 0.000 1.163 214 I CA 1.759 62.797 61.300 -0.438 0.000 1.457 214 I CB -1.437 35.994 38.000 -0.949 0.000 1.092 214 I HN 0.101 nan 8.210 nan 0.000 0.434 215 T N 1.491 115.940 114.554 -0.176 0.000 2.746 215 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 215 T C 1.948 176.619 174.700 -0.048 0.000 1.039 215 T CA 1.898 63.963 62.100 -0.058 0.000 1.142 215 T CB -0.424 68.429 68.868 -0.026 0.000 0.866 215 T HN 0.368 nan 8.240 nan 0.000 0.444 216 L N -0.450 120.726 121.223 -0.078 0.000 1.989 216 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 216 L C 2.361 179.210 176.870 -0.035 0.000 1.071 216 L CA 1.810 56.604 54.840 -0.076 0.000 0.749 216 L CB -0.441 41.558 42.059 -0.099 0.000 0.890 216 L HN 0.300 nan 8.230 nan 0.000 0.431 217 Y N 0.550 120.806 120.300 -0.074 0.000 2.114 217 Y HA -0.337 4.213 4.550 0.000 0.000 0.282 217 Y C 2.475 178.424 175.900 0.082 0.000 1.165 217 Y CA 2.087 60.231 58.100 0.073 0.000 1.148 217 Y CB -0.194 38.299 38.460 0.054 0.000 0.972 217 Y HN 0.106 nan 8.280 nan 0.000 0.504 218 I N -0.254 120.437 120.570 0.201 0.000 2.208 218 I HA -0.380 3.790 4.170 -0.000 0.000 0.245 218 I C 2.237 178.358 176.117 0.006 0.000 1.097 218 I CA 1.373 62.748 61.300 0.124 0.000 1.363 218 I CB -0.440 37.609 38.000 0.082 0.000 1.051 218 I HN 0.338 nan 8.210 nan 0.000 0.413 219 Q N -0.181 119.590 119.800 -0.048 0.000 2.167 219 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 219 Q C 2.315 178.202 176.000 -0.189 0.000 0.970 219 Q CA 2.104 57.847 55.803 -0.100 0.000 0.855 219 Q CB -0.686 27.994 28.738 -0.097 0.000 0.911 219 Q HN 0.618 nan 8.270 nan 0.000 0.438 220 T N -3.189 111.179 114.554 -0.309 0.000 3.051 220 T HA 0.074 4.424 4.350 -0.000 0.000 0.255 220 T C 0.585 174.836 174.700 -0.747 0.000 1.085 220 T CA -0.032 61.733 62.100 -0.559 0.000 1.109 220 T CB -0.078 68.329 68.868 -0.769 0.000 0.921 220 T HN 0.067 nan 8.240 nan 0.000 0.488 221 F N 2.858 122.631 119.950 -0.296 0.000 2.664 221 F HA 0.389 4.916 4.527 -0.000 0.000 0.322 221 F C -0.128 175.493 175.800 -0.298 0.000 1.324 221 F CA -0.979 56.834 58.000 -0.311 0.000 1.154 221 F CB 0.280 39.001 39.000 -0.465 0.000 1.236 221 F HN 0.060 nan 8.300 nan 0.000 0.532 222 E N -0.202 119.912 120.200 -0.144 0.000 2.238 222 E HA -0.284 4.066 4.350 -0.000 0.000 0.219 222 E C 1.363 177.840 176.600 -0.204 0.000 1.275 222 E CA 0.935 57.210 56.400 -0.208 0.000 0.714 222 E CB -1.929 27.584 29.700 -0.313 0.000 1.154 222 E HN 0.921 nan 8.360 nan 0.000 0.363 223 G N -0.442 108.325 108.800 -0.055 0.000 2.189 223 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.267 223 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.267 223 G C 0.298 175.310 174.900 0.187 0.000 0.975 223 G CA 1.001 46.131 45.100 0.050 0.000 0.644 223 G HN 0.693 nan 8.290 nan 0.000 0.537 224 H N -1.122 118.039 119.070 0.151 0.000 2.597 224 H HA 0.577 5.133 4.556 -0.000 0.000 0.370 224 H C 0.052 175.554 175.328 0.290 0.000 1.281 224 H CA -0.245 55.907 56.048 0.174 0.000 1.422 224 H CB 1.479 31.342 29.762 0.168 0.000 1.524 224 H HN 0.167 nan 8.280 nan 0.000 0.607 225 V N 1.505 121.592 119.914 0.287 0.000 3.087 225 V HA 0.217 4.337 4.120 -0.000 0.000 0.306 225 V C -2.331 173.646 176.094 -0.195 0.000 1.187 225 V CA -1.782 60.548 62.300 0.050 0.000 0.999 225 V CB 2.045 33.902 31.823 0.056 0.000 1.049 225 V HN 0.635 nan 8.190 nan 0.000 0.431 226 P HA 0.217 nan 4.420 nan 0.000 0.286 226 P C -0.644 176.596 177.300 -0.100 0.000 1.293 226 P CA -0.490 62.372 63.100 -0.396 0.000 0.770 226 P CB 0.516 31.883 31.700 -0.555 0.000 1.206 227 E N 0.400 120.582 120.200 -0.030 0.000 2.328 227 E HA 0.112 4.462 4.350 -0.000 0.000 0.265 227 E C -0.883 175.806 176.600 0.148 0.000 1.057 227 E CA -0.299 56.174 56.400 0.122 0.000 0.916 227 E CB -0.069 29.675 29.700 0.074 0.000 0.993 227 E HN 0.125 nan 8.360 nan 0.000 0.446 228 L N 5.303 126.659 121.223 0.222 0.000 2.289 228 L HA 0.345 4.685 4.340 -0.000 0.000 0.285 228 L C -0.456 176.541 176.870 0.212 0.000 1.049 228 L CA -0.642 54.306 54.840 0.181 0.000 0.804 228 L CB 1.407 43.457 42.059 -0.016 0.000 1.195 228 L HN 0.331 nan 8.230 nan 0.000 0.428 229 V N 4.463 124.574 119.914 0.327 0.000 2.443 229 V HA 0.448 4.568 4.120 -0.000 0.000 0.293 229 V C -0.005 175.968 176.094 -0.203 0.000 1.021 229 V CA -0.714 61.632 62.300 0.077 0.000 0.848 229 V CB 1.437 33.298 31.823 0.063 0.000 0.998 229 V HN 0.843 nan 8.190 nan 0.000 0.424 230 N N 1.793 120.369 118.700 -0.208 0.000 2.901 230 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 230 N C -0.680 174.557 175.510 -0.455 0.000 1.044 230 N CA 1.039 53.885 53.050 -0.341 0.000 0.847 230 N CB -1.003 37.239 38.487 -0.410 0.000 1.127 230 N HN 0.741 nan 8.380 nan 0.000 0.562 231 W N 1.211 122.490 121.300 -0.035 0.000 2.448 231 W HA 0.403 5.063 4.660 0.000 0.000 0.339 231 W C 0.767 177.203 176.519 -0.139 0.000 1.124 231 W CA -0.580 56.729 57.345 -0.060 0.000 1.262 231 W CB 0.504 30.004 29.460 0.067 0.000 1.251 231 W HN -0.093 nan 8.180 nan 0.000 0.597 232 D N 2.235 122.651 120.400 0.027 0.000 2.352 232 D HA 0.058 4.698 4.640 -0.000 0.000 0.245 232 D C 0.941 177.127 176.300 -0.189 0.000 1.224 232 D CA 0.140 54.087 54.000 -0.090 0.000 0.879 232 D CB 0.767 41.493 40.800 -0.124 0.000 1.057 232 D HN 0.441 nan 8.370 nan 0.000 0.491 233 L N 2.877 124.039 121.223 -0.102 0.000 2.189 233 L HA -0.249 4.091 4.340 -0.000 0.000 0.214 233 L C 2.350 179.126 176.870 -0.158 0.000 1.097 233 L CA 1.438 56.236 54.840 -0.070 0.000 0.764 233 L CB -0.659 41.401 42.059 0.001 0.000 0.900 233 L HN 0.457 nan 8.230 nan 0.000 0.436 234 S N -0.308 115.279 115.700 -0.189 0.000 2.469 234 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 234 S C 1.882 176.217 174.600 -0.442 0.000 0.998 234 S CA 0.700 58.764 58.200 -0.227 0.000 0.957 234 S CB -0.561 62.536 63.200 -0.171 0.000 0.764 234 S HN 0.409 nan 8.310 nan 0.000 0.514 235 L N -0.494 120.375 121.223 -0.589 0.000 2.127 235 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 235 L C 1.025 177.449 176.870 -0.743 0.000 1.089 235 L CA 1.243 55.617 54.840 -0.777 0.000 0.757 235 L CB -0.352 41.055 42.059 -1.085 0.000 0.899 235 L HN 0.362 nan 8.230 nan 0.000 0.434 236 F N -2.513 117.292 119.950 -0.242 0.000 2.684 236 F HA 0.226 4.753 4.527 -0.000 0.000 0.298 236 F C -0.128 175.660 175.800 -0.020 0.000 1.120 236 F CA -1.365 56.547 58.000 -0.146 0.000 1.332 236 F CB -0.982 37.954 39.000 -0.106 0.000 0.986 236 F HN -0.105 nan 8.300 nan 0.000 0.524 237 Y N -0.494 119.851 120.300 0.074 0.000 3.078 237 Y HA -0.155 4.395 4.550 -0.000 0.000 0.202 237 Y C -0.360 175.591 175.900 0.086 0.000 1.322 237 Y CA -0.437 57.696 58.100 0.055 0.000 1.118 237 Y CB -1.787 36.701 38.460 0.046 0.000 1.343 237 Y HN 0.073 nan 8.280 nan 0.000 0.499 238 L N 0.273 121.594 121.223 0.164 0.000 2.322 238 L HA 0.778 5.118 4.340 -0.000 0.000 0.252 238 L C -0.351 176.587 176.870 0.113 0.000 1.055 238 L CA -0.894 54.047 54.840 0.168 0.000 0.849 238 L CB 1.797 43.992 42.059 0.227 0.000 1.446 238 L HN 0.212 nan 8.230 nan 0.000 0.416 239 D N -2.000 118.478 120.400 0.129 0.000 2.643 239 D HA 0.229 4.869 4.640 -0.000 0.000 0.283 239 D C 0.388 176.773 176.300 0.141 0.000 1.242 239 D CA -0.471 53.589 54.000 0.098 0.000 0.863 239 D CB 0.720 41.565 40.800 0.076 0.000 1.382 239 D HN 0.367 nan 8.370 nan 0.000 0.444 240 E N 0.165 120.435 120.200 0.116 0.000 2.114 240 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 240 E C 1.756 178.456 176.600 0.166 0.000 1.008 240 E CA 1.866 58.360 56.400 0.157 0.000 0.810 240 E CB 0.075 29.837 29.700 0.103 0.000 0.739 240 E HN 0.451 nan 8.360 nan 0.000 0.456 241 R N -0.278 120.289 120.500 0.113 0.000 2.082 241 R HA -0.110 4.230 4.340 -0.000 0.000 0.228 241 R C 2.684 179.038 176.300 0.090 0.000 1.140 241 R CA 1.861 58.012 56.100 0.084 0.000 0.920 241 R CB -0.700 29.638 30.300 0.064 0.000 0.828 241 R HN 0.309 nan 8.270 nan 0.000 0.430 242 S N 0.499 116.263 115.700 0.108 0.000 2.374 242 S HA -0.276 4.194 4.470 -0.000 0.000 0.227 242 S C 1.958 176.637 174.600 0.131 0.000 1.037 242 S CA 1.516 59.783 58.200 0.111 0.000 1.024 242 S CB -0.889 62.387 63.200 0.126 0.000 0.861 242 S HN 0.422 nan 8.310 nan 0.000 0.456 243 Y N 2.848 123.184 120.300 0.060 0.000 2.053 243 Y HA -0.192 4.358 4.550 -0.000 0.000 0.277 243 Y C 2.705 178.624 175.900 0.031 0.000 1.159 243 Y CA 2.133 60.266 58.100 0.054 0.000 1.125 243 Y CB -0.872 37.629 38.460 0.067 0.000 0.969 243 Y HN 0.141 nan 8.280 nan 0.000 0.492 244 Q N 0.618 120.318 119.800 -0.168 0.000 2.152 244 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 244 Q C 2.241 178.111 176.000 -0.218 0.000 0.985 244 Q CA 2.172 57.816 55.803 -0.266 0.000 0.863 244 Q CB -0.428 28.275 28.738 -0.059 0.000 0.904 244 Q HN 0.635 nan 8.270 nan 0.000 0.422 245 R N -0.313 120.121 120.500 -0.109 0.000 2.090 245 R HA 0.030 4.370 4.340 -0.000 0.000 0.228 245 R C 2.069 178.313 176.300 -0.092 0.000 1.110 245 R CA 1.114 57.172 56.100 -0.069 0.000 0.973 245 R CB -0.200 30.099 30.300 -0.003 0.000 0.869 245 R HN 0.164 nan 8.270 nan 0.000 0.440 246 A N 1.389 124.152 122.820 -0.094 0.000 2.081 246 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 246 A C 1.039 178.500 177.584 -0.205 0.000 1.158 246 A CA -0.119 51.889 52.037 -0.047 0.000 0.724 246 A CB 0.036 19.089 19.000 0.088 0.000 0.826 246 A HN 0.036 nan 8.150 nan 0.000 0.463 247 V N 1.848 121.541 119.914 -0.368 0.000 2.681 247 V HA -0.127 3.993 4.120 -0.000 0.000 0.306 247 V C 1.534 177.448 176.094 -0.300 0.000 1.077 247 V CA 0.792 62.865 62.300 -0.378 0.000 1.224 247 V CB -0.595 30.912 31.823 -0.528 0.000 0.879 247 V HN 0.557 nan 8.190 nan 0.000 0.494 248 I N 0.407 120.847 120.570 -0.216 0.000 3.334 248 I HA -0.056 4.114 4.170 -0.000 0.000 0.282 248 I C 1.561 177.583 176.117 -0.158 0.000 1.313 248 I CA 1.030 62.213 61.300 -0.195 0.000 1.396 248 I CB -0.624 37.315 38.000 -0.101 0.000 1.054 248 I HN 0.677 nan 8.210 nan 0.000 0.495 249 T N 1.315 115.773 114.554 -0.161 0.000 3.035 249 T HA 0.077 4.427 4.350 -0.000 0.000 0.259 249 T C 1.102 175.729 174.700 -0.122 0.000 1.078 249 T CA 0.743 62.773 62.100 -0.117 0.000 1.132 249 T CB -0.148 68.661 68.868 -0.099 0.000 0.900 249 T HN 0.417 nan 8.240 nan 0.000 0.480 250 N N 1.933 120.534 118.700 -0.165 0.000 2.453 250 N HA 0.190 4.930 4.740 -0.000 0.000 0.270 250 N C -0.189 175.234 175.510 -0.145 0.000 1.195 250 N CA -0.021 52.945 53.050 -0.141 0.000 0.902 250 N CB 0.466 38.863 38.487 -0.150 0.000 1.186 250 N HN 0.321 nan 8.380 nan 0.000 0.510 251 R N 1.104 121.515 120.500 -0.148 0.000 2.428 251 R HA 0.289 4.629 4.340 -0.000 0.000 0.294 251 R C -0.762 175.500 176.300 -0.062 0.000 1.000 251 R CA -1.150 54.874 56.100 -0.127 0.000 0.960 251 R CB 1.130 31.342 30.300 -0.147 0.000 1.076 251 R HN 0.101 nan 8.270 nan 0.000 0.475 252 P HA -0.023 nan 4.420 nan 0.000 0.208 252 P C 0.091 177.387 177.300 -0.008 0.000 1.203 252 P CA 0.666 63.756 63.100 -0.016 0.000 0.920 252 P CB -0.072 31.626 31.700 -0.004 0.000 0.769 253 G N 0.596 109.398 108.800 0.004 0.000 2.915 253 G HA2 0.090 4.050 3.960 -0.000 0.000 0.686 253 G HA3 0.090 4.050 3.960 -0.000 0.000 0.686 253 G C 0.043 174.947 174.900 0.006 0.000 1.414 253 G CA 0.588 45.693 45.100 0.008 0.000 1.053 253 G HN 1.080 nan 8.290 nan 0.000 0.598 254 S N 0.000 115.705 115.700 0.009 0.000 2.498 254 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 254 S CA 0.000 58.204 58.200 0.007 0.000 1.107 254 S CB 0.000 63.203 63.200 0.005 0.000 0.593 254 S HN 0.000 nan 8.310 nan 0.000 0.517