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 2pjt_1_B DATA FIRST_RESID 79 DATA SEQUENCE YNVFPXTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGP 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.893 175.900 -0.012 0.000 1.272 79 Y CA 0.000 58.119 58.100 0.032 0.000 1.940 79 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 80 N N 0.055 118.853 118.700 0.164 0.000 2.277 80 N HA 0.733 5.473 4.740 0.000 0.000 0.286 80 N C -1.429 174.031 175.510 -0.083 0.000 1.140 80 N CA -0.858 52.189 53.050 -0.005 0.000 0.799 80 N CB 3.326 41.762 38.487 -0.084 0.000 1.596 80 N HN 0.792 nan 8.380 nan 0.000 0.473 81 V N -1.797 118.027 119.914 -0.150 0.000 3.182 81 V HA 0.696 4.816 4.120 0.000 0.000 0.311 81 V C -1.211 174.631 176.094 -0.420 0.000 1.221 81 V CA -0.743 61.375 62.300 -0.304 0.000 1.060 81 V CB 1.156 32.939 31.823 -0.068 0.000 1.164 81 V HN 0.506 nan 8.190 nan 0.000 0.466 82 F N 1.477 121.412 119.950 -0.024 0.000 2.313 82 F HA 0.649 5.176 4.527 0.000 0.000 0.369 82 F C -2.027 173.750 175.800 -0.039 0.000 1.109 82 F CA -1.989 55.986 58.000 -0.042 0.000 1.132 82 F CB 0.403 39.365 39.000 -0.064 0.000 1.291 82 F HN 0.335 nan 8.300 nan 0.000 0.496 86 L N 4.812 126.044 121.223 0.015 0.000 2.742 86 L HA 0.287 4.627 4.340 0.000 0.000 0.275 86 L C 0.529 177.367 176.870 -0.053 0.000 1.141 86 L CA 0.513 55.333 54.840 -0.033 0.000 0.987 86 L CB -0.602 41.435 42.059 -0.037 0.000 1.319 86 L HN 0.593 nan 8.230 nan 0.000 0.478 87 K N 1.792 122.137 120.400 -0.091 0.000 2.495 87 K HA 0.512 4.832 4.320 0.000 0.000 0.268 87 K C -1.403 175.200 176.600 0.005 0.000 1.008 87 K CA -1.079 55.179 56.287 -0.047 0.000 0.882 87 K CB 0.966 33.395 32.500 -0.119 0.000 1.443 87 K HN 0.028 nan 8.250 nan 0.000 0.447 88 W N 0.910 122.362 121.300 0.253 0.000 2.184 88 W HA 0.157 4.817 4.660 0.000 0.000 0.338 88 W C 1.340 177.954 176.519 0.158 0.000 1.257 88 W CA 0.034 57.484 57.345 0.176 0.000 1.243 88 W CB 1.431 30.973 29.460 0.138 0.000 1.122 88 W HN 0.838 nan 8.180 nan 0.000 0.585 89 S N 0.203 116.118 115.700 0.359 0.000 2.593 89 S HA 0.096 4.566 4.470 0.000 0.000 0.217 89 S C 0.137 174.836 174.600 0.165 0.000 0.966 89 S CA -0.186 58.139 58.200 0.207 0.000 0.914 89 S CB -0.380 62.905 63.200 0.142 0.000 0.776 89 S HN 0.482 nan 8.310 nan 0.000 0.523 90 K N -0.666 119.835 120.400 0.167 0.000 2.409 90 K HA 0.538 4.859 4.320 0.000 0.000 0.252 90 K C -0.173 176.398 176.600 -0.047 0.000 1.036 90 K CA -1.098 55.212 56.287 0.038 0.000 0.871 90 K CB 0.802 33.289 32.500 -0.022 0.000 1.374 90 K HN -0.125 nan 8.250 nan 0.000 0.459 91 M N 0.270 119.797 119.600 -0.122 0.000 2.367 91 M HA 0.158 4.638 4.480 0.000 0.000 0.256 91 M C -0.495 175.591 176.300 -0.356 0.000 1.091 91 M CA 0.155 55.318 55.300 -0.228 0.000 1.049 91 M CB -0.395 32.121 32.600 -0.140 0.000 1.406 91 M HN 0.507 nan 8.290 nan 0.000 0.498 92 N N 1.746 120.261 118.700 -0.308 0.000 2.444 92 N HA 0.538 5.278 4.740 0.000 0.000 0.262 92 N C -1.053 174.206 175.510 -0.417 0.000 0.974 92 N CA -0.050 52.792 53.050 -0.348 0.000 0.933 92 N CB 2.083 40.437 38.487 -0.221 0.000 1.137 92 N HN 0.167 nan 8.380 nan 0.000 0.498 93 L N 0.987 121.877 121.223 -0.556 0.000 2.362 93 L HA 0.532 4.872 4.340 0.000 0.000 0.271 93 L C 0.592 177.255 176.870 -0.345 0.000 1.002 93 L CA -0.889 53.620 54.840 -0.551 0.000 0.818 93 L CB 2.110 43.703 42.059 -0.777 0.000 1.298 93 L HN 0.419 nan 8.230 nan 0.000 0.420 94 T N -1.327 113.060 114.554 -0.279 0.000 2.895 94 T HA 0.685 5.035 4.350 0.000 0.000 0.283 94 T C -0.881 173.762 174.700 -0.096 0.000 1.014 94 T CA -0.620 61.368 62.100 -0.186 0.000 1.037 94 T CB 1.449 70.215 68.868 -0.171 0.000 1.006 94 T HN 0.499 nan 8.240 nan 0.000 0.468 95 Y N 0.035 120.199 120.300 -0.227 0.000 2.433 95 Y HA 0.736 5.286 4.550 0.000 0.000 0.337 95 Y C -0.706 175.127 175.900 -0.113 0.000 1.026 95 Y CA -1.424 56.565 58.100 -0.186 0.000 1.037 95 Y CB 1.641 39.924 38.460 -0.295 0.000 1.245 95 Y HN 0.935 nan 8.280 nan 0.000 0.443 96 R N 5.071 125.570 120.500 -0.001 0.000 2.562 96 R HA 0.645 4.985 4.340 0.000 0.000 0.298 96 R C -1.506 174.798 176.300 0.006 0.000 0.961 96 R CA -0.866 55.196 56.100 -0.063 0.000 0.881 96 R CB 1.233 31.497 30.300 -0.060 0.000 1.159 96 R HN 0.992 nan 8.270 nan 0.000 0.450 97 I N 5.855 126.406 120.570 -0.030 0.000 2.269 97 I HA 0.064 4.234 4.170 0.000 0.000 0.293 97 I C 1.386 177.424 176.117 -0.132 0.000 1.106 97 I CA -0.425 60.816 61.300 -0.098 0.000 1.248 97 I CB 1.474 39.383 38.000 -0.152 0.000 1.444 97 I HN 0.564 nan 8.210 nan 0.000 0.497 98 V N 5.608 125.481 119.914 -0.068 0.000 2.255 98 V HA -0.237 3.883 4.120 0.000 0.000 0.247 98 V C 0.612 176.716 176.094 0.017 0.000 1.051 98 V CA 1.775 64.065 62.300 -0.017 0.000 1.018 98 V CB -0.911 30.926 31.823 0.022 0.000 0.641 98 V HN 0.996 nan 8.190 nan 0.000 0.445 99 N N -2.644 116.082 118.700 0.044 0.000 2.610 99 N HA 0.447 5.188 4.740 0.000 0.000 0.264 99 N C -1.480 174.137 175.510 0.179 0.000 1.348 99 N CA -0.866 52.276 53.050 0.154 0.000 0.819 99 N CB 1.020 39.619 38.487 0.186 0.000 1.521 99 N HN 0.058 nan 8.380 nan 0.000 0.497 100 Y N -1.103 119.261 120.300 0.107 0.000 2.534 100 Y HA 0.635 5.185 4.550 0.000 0.000 0.329 100 Y C 1.094 176.831 175.900 -0.272 0.000 1.154 100 Y CA -0.841 57.245 58.100 -0.024 0.000 1.192 100 Y CB 1.659 40.092 38.460 -0.046 0.000 1.275 100 Y HN 0.627 nan 8.280 nan 0.000 0.491 101 T N 1.475 115.680 114.554 -0.582 0.000 2.882 101 T HA 0.236 4.586 4.350 0.000 0.000 0.287 101 T C -1.821 172.796 174.700 -0.139 0.000 1.014 101 T CA -1.815 59.965 62.100 -0.532 0.000 1.049 101 T CB 0.809 69.177 68.868 -0.833 0.000 1.001 101 T HN 0.423 nan 8.240 nan 0.000 0.525 102 P HA 0.045 nan 4.420 nan 0.000 0.218 102 P C 1.023 178.315 177.300 -0.012 0.000 1.152 102 P CA 0.549 63.644 63.100 -0.010 0.000 0.826 102 P CB 0.160 31.864 31.700 0.006 0.000 0.790 103 D N -0.515 119.881 120.400 -0.007 0.000 2.123 103 D HA -0.103 4.537 4.640 0.000 0.000 0.196 103 D C 1.025 177.326 176.300 0.001 0.000 0.992 103 D CA 1.358 55.362 54.000 0.006 0.000 0.833 103 D CB -0.249 40.576 40.800 0.040 0.000 0.954 103 D HN 0.268 nan 8.370 nan 0.000 0.455 104 M N -0.351 119.247 119.600 -0.003 0.000 2.777 104 M HA 0.245 4.725 4.480 0.000 0.000 0.307 104 M C 0.410 176.712 176.300 0.003 0.000 1.228 104 M CA -0.720 54.580 55.300 0.000 0.000 0.871 104 M CB 2.215 34.818 32.600 0.006 0.000 1.721 104 M HN -0.225 nan 8.290 nan 0.000 0.487 105 T N -3.520 111.029 114.554 -0.009 0.000 2.788 105 T HA 0.225 4.575 4.350 0.000 0.000 0.287 105 T C 0.787 175.516 174.700 0.048 0.000 1.007 105 T CA -0.276 61.796 62.100 -0.046 0.000 1.005 105 T CB 0.330 69.159 68.868 -0.066 0.000 1.012 105 T HN 0.682 nan 8.240 nan 0.000 0.530 106 H N -0.351 118.629 119.070 -0.150 0.000 2.421 106 H HA -0.046 4.510 4.556 0.000 0.000 0.298 106 H C 2.484 177.819 175.328 0.011 0.000 1.087 106 H CA 0.976 56.875 56.048 -0.247 0.000 1.330 106 H CB 0.098 29.556 29.762 -0.507 0.000 1.388 106 H HN 0.517 nan 8.280 nan 0.000 0.526 107 S N 0.493 116.263 115.700 0.116 0.000 2.345 107 S HA -0.140 4.330 4.470 0.000 0.000 0.220 107 S C 1.900 176.554 174.600 0.090 0.000 1.031 107 S CA 0.928 59.189 58.200 0.103 0.000 0.996 107 S CB -0.087 63.145 63.200 0.054 0.000 0.882 107 S HN 0.452 nan 8.310 nan 0.000 0.445 108 E N 0.486 120.719 120.200 0.054 0.000 2.114 108 E HA -0.164 4.186 4.350 0.000 0.000 0.199 108 E C 2.081 178.681 176.600 0.000 0.000 1.008 108 E CA 1.492 57.906 56.400 0.023 0.000 0.810 108 E CB -0.252 29.454 29.700 0.010 0.000 0.739 108 E HN 0.274 nan 8.360 nan 0.000 0.456 109 V N 1.005 120.945 119.914 0.043 0.000 2.270 109 V HA -0.236 3.884 4.120 0.000 0.000 0.245 109 V C 2.018 178.107 176.094 -0.008 0.000 1.043 109 V CA 1.914 64.183 62.300 -0.051 0.000 1.014 109 V CB -0.502 31.446 31.823 0.207 0.000 0.645 109 V HN 0.212 nan 8.190 nan 0.000 0.447 110 E N 0.019 120.366 120.200 0.244 0.000 2.118 110 E HA -0.249 4.101 4.350 0.000 0.000 0.195 110 E C 2.301 179.044 176.600 0.239 0.000 0.992 110 E CA 1.385 57.975 56.400 0.316 0.000 0.804 110 E CB -0.140 29.744 29.700 0.307 0.000 0.741 110 E HN 0.546 nan 8.360 nan 0.000 0.458 111 K N 0.140 120.623 120.400 0.139 0.000 2.062 111 K HA -0.044 4.276 4.320 0.000 0.000 0.205 111 K C 2.206 178.865 176.600 0.098 0.000 1.051 111 K CA 0.849 57.205 56.287 0.115 0.000 0.941 111 K CB -0.080 32.460 32.500 0.065 0.000 0.719 111 K HN 0.047 nan 8.250 nan 0.000 0.440 112 A N 1.134 123.954 122.820 0.001 0.000 1.883 112 A HA -0.184 4.137 4.320 0.000 0.000 0.217 112 A C 1.906 179.550 177.584 0.100 0.000 1.186 112 A CA 1.558 53.589 52.037 -0.011 0.000 0.624 112 A CB -0.716 18.143 19.000 -0.236 0.000 0.822 112 A HN 0.176 nan 8.150 nan 0.000 0.444 113 F N -0.033 120.013 119.950 0.160 0.000 2.206 113 F HA -0.020 4.507 4.527 0.000 0.000 0.298 113 F C 2.181 178.091 175.800 0.185 0.000 1.090 113 F CA 1.203 59.293 58.000 0.150 0.000 1.323 113 F CB -0.656 38.434 39.000 0.150 0.000 1.028 113 F HN 0.228 nan 8.300 nan 0.000 0.492 114 K N 0.880 121.534 120.400 0.424 0.000 1.991 114 K HA -0.259 4.061 4.320 0.000 0.000 0.212 114 K C 2.303 179.090 176.600 0.312 0.000 1.049 114 K CA 1.862 58.379 56.287 0.383 0.000 0.932 114 K CB -0.239 32.447 32.500 0.310 0.000 0.717 114 K HN 0.101 nan 8.250 nan 0.000 0.441 115 K N -0.000 120.559 120.400 0.265 0.000 2.032 115 K HA -0.182 4.138 4.320 0.000 0.000 0.209 115 K C 2.017 178.853 176.600 0.394 0.000 1.048 115 K CA 1.390 57.828 56.287 0.253 0.000 0.927 115 K CB -0.260 32.291 32.500 0.084 0.000 0.712 115 K HN 0.287 nan 8.250 nan 0.000 0.441 116 A N 0.525 123.601 122.820 0.427 0.000 1.903 116 A HA -0.202 4.118 4.320 0.000 0.000 0.219 116 A C 2.005 179.659 177.584 0.116 0.000 1.191 116 A CA 1.696 53.844 52.037 0.185 0.000 0.638 116 A CB -0.924 18.186 19.000 0.184 0.000 0.823 116 A HN 0.406 nan 8.150 nan 0.000 0.451 117 F N -0.487 119.527 119.950 0.106 0.000 2.206 117 F HA -0.066 4.461 4.527 0.000 0.000 0.298 117 F C 2.331 178.116 175.800 -0.026 0.000 1.090 117 F CA 1.601 59.464 58.000 -0.228 0.000 1.323 117 F CB -0.038 38.512 39.000 -0.749 0.000 1.028 117 F HN 0.148 nan 8.300 nan 0.000 0.492 118 K N 0.598 121.156 120.400 0.264 0.000 2.103 118 K HA -0.180 4.140 4.320 0.000 0.000 0.207 118 K C 1.917 178.620 176.600 0.171 0.000 1.048 118 K CA 1.461 57.894 56.287 0.242 0.000 0.930 118 K CB -0.299 32.325 32.500 0.207 0.000 0.716 118 K HN 0.085 nan 8.250 nan 0.000 0.444 119 V N 0.009 119.962 119.914 0.065 0.000 2.453 119 V HA -0.265 3.855 4.120 0.000 0.000 0.252 119 V C 1.625 177.584 176.094 -0.224 0.000 1.068 119 V CA 1.999 64.226 62.300 -0.122 0.000 1.070 119 V CB -0.586 31.048 31.823 -0.316 0.000 0.664 119 V HN 0.461 nan 8.190 nan 0.000 0.461 120 W N 0.002 121.423 121.300 0.203 0.000 2.539 120 W HA -0.034 4.626 4.660 0.000 0.000 0.281 120 W C 2.869 179.554 176.519 0.276 0.000 1.220 120 W CA 0.780 58.266 57.345 0.234 0.000 1.332 120 W CB -0.431 29.182 29.460 0.255 0.000 1.095 120 W HN 0.265 nan 8.180 nan 0.000 0.571 121 S N -0.267 115.756 115.700 0.537 0.000 2.387 121 S HA -0.172 4.298 4.470 0.000 0.000 0.226 121 S C 1.240 175.983 174.600 0.238 0.000 1.026 121 S CA 1.413 59.849 58.200 0.394 0.000 0.972 121 S CB -0.634 62.812 63.200 0.410 0.000 0.814 121 S HN 0.040 nan 8.310 nan 0.000 0.477 122 D N 1.440 121.962 120.400 0.204 0.000 2.403 122 D HA -0.013 4.627 4.640 0.000 0.000 0.227 122 D C 1.335 177.708 176.300 0.122 0.000 0.995 122 D CA 1.072 55.154 54.000 0.138 0.000 0.928 122 D CB 0.120 40.984 40.800 0.107 0.000 0.887 122 D HN 0.609 nan 8.370 nan 0.000 0.529 123 V N -3.764 116.245 119.914 0.158 0.000 3.329 123 V HA 0.355 4.475 4.120 0.000 0.000 0.317 123 V C 0.239 176.433 176.094 0.166 0.000 1.495 123 V CA 0.072 62.458 62.300 0.143 0.000 1.105 123 V CB 0.177 32.083 31.823 0.138 0.000 0.985 123 V HN 0.041 nan 8.190 nan 0.000 0.475 124 T N -3.182 111.474 114.554 0.170 0.000 2.731 124 T HA 0.595 4.946 4.350 0.000 0.000 0.300 124 T C -2.872 171.884 174.700 0.093 0.000 1.283 124 T CA -0.605 61.587 62.100 0.154 0.000 1.005 124 T CB 1.695 70.683 68.868 0.201 0.000 1.420 124 T HN -0.026 nan 8.240 nan 0.000 0.503 125 P HA 0.330 nan 4.420 nan 0.000 0.261 125 P C -0.052 177.201 177.300 -0.079 0.000 1.352 125 P CA -0.287 62.817 63.100 0.006 0.000 0.891 125 P CB -0.076 31.635 31.700 0.018 0.000 1.383 126 L N 1.152 122.306 121.223 -0.115 0.000 2.410 126 L HA 0.201 4.542 4.340 0.000 0.000 0.273 126 L C 0.946 177.599 176.870 -0.361 0.000 1.152 126 L CA 0.109 54.748 54.840 -0.336 0.000 0.855 126 L CB 0.137 41.976 42.059 -0.368 0.000 1.129 126 L HN 0.055 nan 8.230 nan 0.000 0.463 127 N N 2.746 121.101 118.700 -0.576 0.000 2.314 127 N HA 0.464 5.204 4.740 0.000 0.000 0.294 127 N C -1.658 173.410 175.510 -0.737 0.000 1.029 127 N CA -0.580 52.210 53.050 -0.432 0.000 0.845 127 N CB 1.330 39.674 38.487 -0.238 0.000 1.321 127 N HN 0.226 nan 8.380 nan 0.000 0.481 128 F N 1.063 120.922 119.950 -0.152 0.000 2.467 128 F HA 0.347 4.874 4.527 0.000 0.000 0.336 128 F C 0.226 175.947 175.800 -0.132 0.000 1.123 128 F CA -0.532 57.321 58.000 -0.245 0.000 0.964 128 F CB 2.206 40.902 39.000 -0.506 0.000 1.136 128 F HN 0.160 nan 8.300 nan 0.000 0.447 129 T N 3.114 117.646 114.554 -0.037 0.000 2.792 129 T HA 0.365 4.715 4.350 0.000 0.000 0.280 129 T C -0.351 174.150 174.700 -0.332 0.000 0.990 129 T CA -0.764 61.269 62.100 -0.112 0.000 0.960 129 T CB 1.303 70.091 68.868 -0.132 0.000 0.939 129 T HN 0.523 nan 8.240 nan 0.000 0.439 130 R N 3.767 123.973 120.500 -0.490 0.000 2.265 130 R HA 0.459 4.799 4.340 0.000 0.000 0.314 130 R C -0.759 175.280 176.300 -0.436 0.000 1.053 130 R CA -0.458 55.082 56.100 -0.933 0.000 0.931 130 R CB 0.248 30.069 30.300 -0.799 0.000 1.024 130 R HN 0.573 nan 8.270 nan 0.000 0.457 131 L N 3.769 124.758 121.223 -0.390 0.000 2.325 131 L HA 0.213 4.553 4.340 0.000 0.000 0.279 131 L C 1.461 178.275 176.870 -0.093 0.000 1.054 131 L CA -0.719 54.018 54.840 -0.172 0.000 0.804 131 L CB 1.575 43.553 42.059 -0.135 0.000 1.200 131 L HN 0.742 nan 8.230 nan 0.000 0.436 132 H N 1.447 120.466 119.070 -0.085 0.000 2.512 132 H HA 0.024 4.580 4.556 0.000 0.000 0.279 132 H C -0.600 174.717 175.328 -0.018 0.000 0.999 132 H CA 1.146 57.173 56.048 -0.034 0.000 1.283 132 H CB 0.571 30.324 29.762 -0.016 0.000 1.421 132 H HN 0.907 nan 8.280 nan 0.000 0.554 133 D N -2.636 117.817 120.400 0.088 0.000 2.865 133 D HA 0.412 5.052 4.640 0.000 0.000 0.343 133 D C 0.354 176.665 176.300 0.019 0.000 1.372 133 D CA -0.102 53.932 54.000 0.056 0.000 0.862 133 D CB 0.620 41.508 40.800 0.148 0.000 1.425 133 D HN 0.247 nan 8.370 nan 0.000 0.501 134 G N -0.704 108.104 108.800 0.012 0.000 2.584 134 G HA2 -0.055 3.905 3.960 0.000 0.000 0.229 134 G HA3 -0.055 3.905 3.960 0.000 0.000 0.229 134 G C -0.967 173.921 174.900 -0.020 0.000 1.320 134 G CA -0.305 44.792 45.100 -0.005 0.000 0.891 134 G HN 1.149 nan 8.290 nan 0.000 0.573 135 I N 1.245 121.799 120.570 -0.027 0.000 2.339 135 I HA 0.703 4.873 4.170 0.000 0.000 0.290 135 I C 0.571 176.667 176.117 -0.036 0.000 0.994 135 I CA -0.030 61.250 61.300 -0.033 0.000 1.191 135 I CB 0.863 38.842 38.000 -0.035 0.000 1.343 135 I HN 1.300 nan 8.210 nan 0.000 0.458 136 A N 5.422 128.221 122.820 -0.035 0.000 2.313 136 A HA 0.425 4.745 4.320 0.000 0.000 0.323 136 A C 0.544 178.119 177.584 -0.015 0.000 1.133 136 A CA -0.595 51.415 52.037 -0.045 0.000 0.847 136 A CB 0.759 19.724 19.000 -0.059 0.000 1.308 136 A HN 0.771 nan 8.150 nan 0.000 0.475 137 D N -0.016 120.352 120.400 -0.053 0.000 2.092 137 D HA -0.087 4.553 4.640 0.000 0.000 0.193 137 D C 0.260 176.637 176.300 0.127 0.000 0.994 137 D CA 1.738 55.728 54.000 -0.017 0.000 0.828 137 D CB -0.026 40.517 40.800 -0.429 0.000 0.963 137 D HN 0.478 nan 8.370 nan 0.000 0.450 138 I N 2.084 122.693 120.570 0.066 0.000 2.347 138 I HA 0.099 4.269 4.170 0.000 0.000 0.283 138 I C -0.134 176.063 176.117 0.132 0.000 1.058 138 I CA -0.316 61.080 61.300 0.160 0.000 1.202 138 I CB 0.969 39.066 38.000 0.162 0.000 1.386 138 I HN -0.243 nan 8.210 nan 0.000 0.475 139 M N 7.405 127.079 119.600 0.122 0.000 2.077 139 M HA 0.416 4.896 4.480 0.000 0.000 0.348 139 M C -0.340 176.035 176.300 0.125 0.000 1.252 139 M CA -0.164 55.193 55.300 0.095 0.000 1.096 139 M CB 0.577 33.217 32.600 0.068 0.000 1.568 139 M HN 0.373 nan 8.290 nan 0.000 0.456 140 I N 3.127 123.735 120.570 0.063 0.000 2.353 140 I HA 0.397 4.567 4.170 0.000 0.000 0.293 140 I C 0.347 176.439 176.117 -0.042 0.000 0.992 140 I CA -0.149 61.144 61.300 -0.011 0.000 1.268 140 I CB 1.331 39.182 38.000 -0.248 0.000 1.387 140 I HN 0.724 nan 8.210 nan 0.000 0.478 141 S N 4.873 120.567 115.700 -0.009 0.000 2.579 141 S HA 0.681 5.151 4.470 0.000 0.000 0.272 141 S C -1.091 173.435 174.600 -0.122 0.000 1.141 141 S CA -0.856 57.334 58.200 -0.016 0.000 0.843 141 S CB 1.477 64.729 63.200 0.087 0.000 1.122 141 S HN 0.279 nan 8.310 nan 0.000 0.468 142 F N 0.800 120.821 119.950 0.117 0.000 2.402 142 F HA 0.782 5.310 4.527 0.000 0.000 0.355 142 F C 0.925 176.791 175.800 0.109 0.000 1.123 142 F CA 0.053 58.124 58.000 0.119 0.000 1.021 142 F CB 2.096 41.143 39.000 0.077 0.000 1.160 142 F HN 1.086 nan 8.300 nan 0.000 0.451 143 G N 3.084 112.034 108.800 0.250 0.000 2.695 143 G HA2 0.741 4.702 3.960 0.000 0.000 0.290 143 G HA3 0.741 4.702 3.960 0.000 0.000 0.290 143 G C -1.543 173.462 174.900 0.176 0.000 1.410 143 G CA -0.883 44.330 45.100 0.189 0.000 0.844 143 G HN 0.706 nan 8.290 nan 0.000 0.478 144 I N -2.822 117.865 120.570 0.195 0.000 2.957 144 I HA 0.682 4.852 4.170 0.000 0.000 0.310 144 I C 0.399 176.684 176.117 0.280 0.000 1.063 144 I CA -1.046 60.391 61.300 0.228 0.000 1.033 144 I CB 2.151 40.244 38.000 0.154 0.000 1.230 144 I HN 0.534 nan 8.210 nan 0.000 0.447 145 K N 1.231 121.817 120.400 0.311 0.000 2.004 145 K HA -0.221 4.099 4.320 0.000 0.000 0.116 145 K C -0.158 176.636 176.600 0.324 0.000 1.340 145 K CA 1.403 57.850 56.287 0.266 0.000 0.509 145 K CB -1.273 31.335 32.500 0.181 0.000 0.538 145 K HN 0.801 nan 8.250 nan 0.000 0.955 146 E N 2.941 123.283 120.200 0.237 0.000 2.257 146 E HA 0.030 4.380 4.350 0.000 0.000 0.278 146 E C 0.830 177.580 176.600 0.249 0.000 1.049 146 E CA 0.264 56.782 56.400 0.197 0.000 0.876 146 E CB 0.120 29.868 29.700 0.080 0.000 1.035 146 E HN 0.605 nan 8.360 nan 0.000 0.419 147 H N 1.258 120.342 119.070 0.023 0.000 2.865 147 H HA 0.315 4.871 4.556 0.000 0.000 0.247 147 H C 0.691 176.019 175.328 -0.001 0.000 1.181 147 H CA -0.053 56.010 56.048 0.025 0.000 0.975 147 H CB 0.426 30.218 29.762 0.050 0.000 1.899 147 H HN 0.656 nan 8.280 nan 0.000 0.651 148 G N 1.184 109.818 108.800 -0.278 0.000 2.147 148 G HA2 -0.114 3.846 3.960 0.000 0.000 0.128 148 G HA3 -0.114 3.846 3.960 0.000 0.000 0.128 148 G C -0.894 173.824 174.900 -0.304 0.000 1.026 148 G CA -0.030 44.950 45.100 -0.200 0.000 0.693 148 G HN 0.774 nan 8.290 nan 0.000 0.499 149 D N -2.020 118.106 120.400 -0.455 0.000 2.865 149 D HA 0.476 5.116 4.640 0.000 0.000 0.343 149 D C -0.017 175.954 176.300 -0.549 0.000 1.372 149 D CA -0.969 52.691 54.000 -0.566 0.000 0.862 149 D CB -0.232 40.382 40.800 -0.309 0.000 1.425 149 D HN -0.100 nan 8.370 nan 0.000 0.501 150 F N -0.864 118.775 119.950 -0.518 0.000 2.693 150 F HA 0.297 4.824 4.527 0.000 0.000 0.303 150 F C -0.092 175.089 175.800 -1.032 0.000 1.143 150 F CA -0.185 57.377 58.000 -0.729 0.000 1.389 150 F CB -0.366 38.138 39.000 -0.827 0.000 1.060 150 F HN 0.208 nan 8.300 nan 0.000 0.535 151 Y N 0.849 121.101 120.300 -0.080 0.000 2.495 151 Y HA 0.297 4.847 4.550 0.000 0.000 0.362 151 Y C -2.251 173.579 175.900 -0.116 0.000 0.956 151 Y CA -2.979 55.009 58.100 -0.187 0.000 1.127 151 Y CB -0.225 37.907 38.460 -0.547 0.000 1.173 151 Y HN -0.121 nan 8.280 nan 0.000 0.639 152 P HA -0.054 nan 4.420 nan 0.000 0.269 152 P C -0.300 177.038 177.300 0.063 0.000 1.217 152 P CA 0.309 63.468 63.100 0.098 0.000 0.783 152 P CB 1.097 32.850 31.700 0.087 0.000 0.898 153 F N 1.091 121.183 119.950 0.238 0.000 2.362 153 F HA 0.152 4.679 4.527 0.000 0.000 0.311 153 F C 1.560 177.422 175.800 0.104 0.000 1.161 153 F CA 0.001 58.087 58.000 0.143 0.000 1.085 153 F CB 0.150 39.185 39.000 0.058 0.000 1.311 153 F HN 0.307 nan 8.300 nan 0.000 0.524 154 D N -1.539 119.057 120.400 0.327 0.000 2.433 154 D HA 0.404 5.044 4.640 0.000 0.000 0.211 154 D C 0.790 177.162 176.300 0.120 0.000 1.114 154 D CA 0.387 54.493 54.000 0.177 0.000 0.837 154 D CB 0.224 41.107 40.800 0.139 0.000 0.984 154 D HN 0.774 nan 8.370 nan 0.000 0.505 155 G N 0.480 109.349 108.800 0.115 0.000 2.615 155 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 155 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 155 G C -2.465 172.439 174.900 0.007 0.000 1.339 155 G CA -0.769 44.364 45.100 0.056 0.000 0.884 155 G HN 0.186 nan 8.290 nan 0.000 0.559 156 P HA 0.259 nan 4.420 nan 0.000 0.265 156 P C 0.955 178.246 177.300 -0.015 0.000 1.167 156 P CA 1.543 64.632 63.100 -0.019 0.000 0.760 156 P CB 0.367 32.065 31.700 -0.003 0.000 0.783 157 S N 1.282 116.968 115.700 -0.023 0.000 3.469 157 S HA -0.209 4.261 4.470 0.000 0.000 0.628 157 S C 1.187 175.753 174.600 -0.055 0.000 2.687 157 S CA 1.615 59.809 58.200 -0.010 0.000 3.829 157 S CB -1.929 61.301 63.200 0.051 0.000 0.258 157 S HN 1.124 nan 8.310 nan 0.000 1.222 158 G N 1.219 110.014 108.800 -0.008 0.000 2.634 158 G HA2 -0.309 3.651 3.960 0.000 0.000 0.309 158 G HA3 -0.309 3.651 3.960 0.000 0.000 0.309 158 G C -0.007 174.881 174.900 -0.019 0.000 1.265 158 G CA 0.596 45.701 45.100 0.008 0.000 0.998 158 G HN 1.292 nan 8.290 nan 0.000 0.551 159 L N 1.137 122.387 121.223 0.045 0.000 2.456 159 L HA 0.336 4.676 4.340 0.000 0.000 0.272 159 L C 1.716 178.568 176.870 -0.030 0.000 1.189 159 L CA -0.212 54.681 54.840 0.088 0.000 0.846 159 L CB 0.610 42.834 42.059 0.275 0.000 1.111 159 L HN 0.498 nan 8.230 nan 0.000 0.475 160 L N 2.402 123.571 121.223 -0.090 0.000 2.467 160 L HA 0.508 4.848 4.340 0.000 0.000 0.213 160 L C 0.604 177.425 176.870 -0.082 0.000 1.053 160 L CA 0.279 54.984 54.840 -0.224 0.000 0.847 160 L CB 0.125 41.958 42.059 -0.378 0.000 1.075 160 L HN 0.795 nan 8.230 nan 0.000 0.479 161 A N -0.821 121.997 122.820 -0.004 0.000 2.522 161 A HA 0.574 4.894 4.320 0.000 0.000 0.291 161 A C -1.608 175.942 177.584 -0.058 0.000 1.039 161 A CA -0.638 51.319 52.037 -0.134 0.000 0.643 161 A CB 0.792 19.446 19.000 -0.577 0.000 1.310 161 A HN 0.300 nan 8.150 nan 0.000 0.436 162 H N -1.092 117.895 119.070 -0.139 0.000 2.990 162 H HA 0.898 5.454 4.556 0.000 0.000 0.336 162 H C -0.714 174.350 175.328 -0.439 0.000 1.306 162 H CA -0.618 55.260 56.048 -0.284 0.000 1.118 162 H CB 1.461 30.998 29.762 -0.375 0.000 1.856 162 H HN 1.926 nan 8.280 nan 0.000 0.538 163 A N 1.024 123.651 122.820 -0.321 0.000 2.572 163 A HA 0.583 4.903 4.320 0.000 0.000 0.295 163 A C -1.941 175.362 177.584 -0.467 0.000 1.072 163 A CA -0.770 51.086 52.037 -0.302 0.000 0.691 163 A CB 1.488 20.463 19.000 -0.042 0.000 1.291 163 A HN 0.412 nan 8.150 nan 0.000 0.404 164 F N 2.100 121.969 119.950 -0.135 0.000 2.404 164 F HA 0.514 5.041 4.527 0.000 0.000 0.339 164 F C -1.712 173.945 175.800 -0.238 0.000 1.105 164 F CA -2.064 55.810 58.000 -0.209 0.000 1.087 164 F CB 1.454 40.385 39.000 -0.116 0.000 1.143 164 F HN 0.322 nan 8.300 nan 0.000 0.491 165 P HA 0.073 nan 4.420 nan 0.000 0.270 165 P C -2.634 174.448 177.300 -0.363 0.000 1.223 165 P CA -1.129 61.702 63.100 -0.448 0.000 0.785 165 P CB -0.038 31.038 31.700 -1.040 0.000 0.923 166 P HA 0.079 nan 4.420 nan 0.000 0.269 166 P C 0.547 177.369 177.300 -0.797 0.000 1.185 166 P CA 1.489 63.915 63.100 -1.123 0.000 0.769 166 P CB -0.167 30.822 31.700 -1.185 0.000 0.809 167 G N 1.007 109.239 108.800 -0.946 0.000 2.347 167 G HA2 0.114 4.074 3.960 0.000 0.000 0.341 167 G HA3 0.114 4.074 3.960 0.000 0.000 0.341 167 G C -3.269 171.510 174.900 -0.202 0.000 1.287 167 G CA -0.871 43.985 45.100 -0.405 0.000 0.984 167 G HN 0.464 nan 8.290 nan 0.000 0.526 168 P HA 0.198 nan 4.420 nan 0.000 0.271 168 P C 0.878 178.169 177.300 -0.015 0.000 1.218 168 P CA 0.825 63.922 63.100 -0.004 0.000 0.780 168 P CB 0.504 32.199 31.700 -0.009 0.000 0.901 169 N N 0.285 118.975 118.700 -0.016 0.000 1.347 169 N HA -0.365 4.375 4.740 0.000 0.000 0.141 169 N C 1.110 176.540 175.510 -0.133 0.000 0.677 169 N CA 1.787 54.775 53.050 -0.105 0.000 1.016 169 N CB -1.936 36.481 38.487 -0.117 0.000 1.268 169 N HN 0.421 nan 8.380 nan 0.000 0.487 170 Y N 1.490 121.660 120.300 -0.218 0.000 2.181 170 Y HA -0.073 4.477 4.550 0.000 0.000 0.284 170 Y C 2.054 177.776 175.900 -0.295 0.000 1.179 170 Y CA 1.427 59.266 58.100 -0.436 0.000 1.179 170 Y CB -0.892 37.030 38.460 -0.897 0.000 0.973 170 Y HN 0.472 nan 8.280 nan 0.000 0.519 171 G N -0.498 108.276 108.800 -0.043 0.000 2.178 171 G HA2 0.280 4.241 3.960 0.000 0.000 0.244 171 G HA3 0.280 4.241 3.960 0.000 0.000 0.244 171 G C 1.175 176.132 174.900 0.096 0.000 1.213 171 G CA 0.464 45.546 45.100 -0.031 0.000 0.912 171 G HN 0.813 nan 8.290 nan 0.000 0.474 172 G N 2.380 111.285 108.800 0.175 0.000 2.241 172 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 172 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 172 G C 0.333 175.453 174.900 0.367 0.000 0.998 172 G CA 0.391 45.751 45.100 0.433 0.000 0.621 172 G HN 0.788 nan 8.290 nan 0.000 0.519 173 D N 0.991 121.576 120.400 0.308 0.000 2.361 173 D HA 0.619 5.259 4.640 0.000 0.000 0.239 173 D C 0.590 176.971 176.300 0.136 0.000 1.200 173 D CA 1.146 55.287 54.000 0.236 0.000 0.915 173 D CB 1.242 42.171 40.800 0.216 0.000 1.170 173 D HN 1.032 nan 8.370 nan 0.000 0.444 174 A N 0.918 123.748 122.820 0.017 0.000 2.422 174 A HA 0.572 4.892 4.320 0.000 0.000 0.302 174 A C -1.345 176.141 177.584 -0.162 0.000 1.041 174 A CA -0.641 51.292 52.037 -0.172 0.000 0.708 174 A CB 0.981 19.970 19.000 -0.020 0.000 1.257 174 A HN 0.679 nan 8.150 nan 0.000 0.414 175 H N 0.462 119.304 119.070 -0.379 0.000 2.609 175 H HA 0.541 5.097 4.556 0.000 0.000 0.344 175 H C -1.655 173.360 175.328 -0.522 0.000 1.040 175 H CA -0.448 55.440 56.048 -0.266 0.000 1.216 175 H CB 1.884 31.610 29.762 -0.060 0.000 1.529 175 H HN 0.557 nan 8.280 nan 0.000 0.519 176 F N 1.328 121.154 119.950 -0.207 0.000 2.444 176 F HA 0.100 4.627 4.527 0.000 0.000 0.342 176 F C 0.494 176.113 175.800 -0.301 0.000 1.121 176 F CA -0.921 56.891 58.000 -0.313 0.000 0.997 176 F CB 1.170 39.744 39.000 -0.710 0.000 1.130 176 F HN 0.520 nan 8.300 nan 0.000 0.454 177 D N 2.398 122.412 120.400 -0.643 0.000 2.434 177 D HA -0.080 4.560 4.640 0.000 0.000 0.252 177 D C 0.413 176.741 176.300 0.047 0.000 1.185 177 D CA 0.590 54.009 54.000 -0.968 0.000 0.886 177 D CB 0.715 40.874 40.800 -1.068 0.000 1.148 177 D HN 0.594 nan 8.370 nan 0.000 0.483 178 D N 2.035 122.511 120.400 0.127 0.000 2.328 178 D HA -0.022 4.618 4.640 0.000 0.000 0.226 178 D C 0.345 176.733 176.300 0.145 0.000 1.066 178 D CA 0.129 54.312 54.000 0.304 0.000 0.861 178 D CB 0.331 41.297 40.800 0.277 0.000 0.912 178 D HN 0.281 nan 8.370 nan 0.000 0.521 179 D N 0.211 120.634 120.400 0.038 0.000 2.328 179 D HA 0.019 4.659 4.640 0.000 0.000 0.221 179 D C 0.043 176.305 176.300 -0.063 0.000 1.072 179 D CA 0.343 54.344 54.000 0.000 0.000 0.850 179 D CB 0.403 41.202 40.800 -0.002 0.000 0.922 179 D HN 0.281 nan 8.370 nan 0.000 0.516 180 E N -0.185 119.949 120.200 -0.111 0.000 2.227 180 E HA 0.284 4.635 4.350 0.000 0.000 0.268 180 E C -0.160 176.194 176.600 -0.411 0.000 0.990 180 E CA -0.380 55.809 56.400 -0.352 0.000 0.856 180 E CB 1.358 30.607 29.700 -0.752 0.000 1.159 180 E HN -0.233 nan 8.360 nan 0.000 0.401 181 T N 1.928 116.240 114.554 -0.404 0.000 2.910 181 T HA 0.235 4.585 4.350 0.000 0.000 0.323 181 T C -0.510 173.982 174.700 -0.346 0.000 1.091 181 T CA -0.494 61.442 62.100 -0.273 0.000 0.960 181 T CB -0.342 68.429 68.868 -0.162 0.000 1.024 181 T HN 0.172 nan 8.240 nan 0.000 0.509 182 W N 2.928 124.241 121.300 0.022 0.000 2.272 182 W HA 0.468 5.128 4.660 0.000 0.000 0.318 182 W C 1.002 177.509 176.519 -0.020 0.000 1.255 182 W CA -0.484 56.870 57.345 0.015 0.000 1.200 182 W CB 0.661 30.116 29.460 -0.007 0.000 1.170 182 W HN 0.521 nan 8.180 nan 0.000 0.549 183 T N -1.952 112.728 114.554 0.209 0.000 2.843 183 T HA 0.345 4.695 4.350 0.000 0.000 0.302 183 T C 0.288 175.052 174.700 0.107 0.000 1.232 183 T CA -0.868 61.292 62.100 0.100 0.000 1.009 183 T CB 1.583 70.460 68.868 0.014 0.000 1.254 183 T HN 0.195 nan 8.240 nan 0.000 0.504 184 S N 0.508 116.245 115.700 0.061 0.000 2.425 184 S HA 0.154 4.624 4.470 0.000 0.000 0.225 184 S C 1.390 176.027 174.600 0.062 0.000 1.024 184 S CA 0.394 58.631 58.200 0.061 0.000 0.951 184 S CB -0.134 63.083 63.200 0.028 0.000 0.796 184 S HN 0.802 nan 8.310 nan 0.000 0.498 185 S N 1.395 117.101 115.700 0.010 0.000 2.502 185 S HA 0.149 4.619 4.470 0.000 0.000 0.251 185 S C 1.595 176.093 174.600 -0.170 0.000 1.254 185 S CA 0.339 58.510 58.200 -0.048 0.000 0.989 185 S CB 0.334 63.491 63.200 -0.072 0.000 1.015 185 S HN 0.435 nan 8.310 nan 0.000 0.529 186 S N -0.678 114.801 115.700 -0.369 0.000 2.502 186 S HA 0.318 4.788 4.470 0.000 0.000 0.215 186 S C 0.149 174.467 174.600 -0.470 0.000 1.009 186 S CA -0.282 57.399 58.200 -0.865 0.000 0.908 186 S CB -0.236 62.399 63.200 -0.941 0.000 0.801 186 S HN 0.545 nan 8.310 nan 0.000 0.505 187 K N 2.528 122.765 120.400 -0.272 0.000 2.383 187 K HA 0.485 4.805 4.320 0.000 0.000 0.286 187 K C 0.865 177.344 176.600 -0.201 0.000 1.051 187 K CA 0.545 56.710 56.287 -0.204 0.000 0.974 187 K CB 0.381 32.795 32.500 -0.143 0.000 0.968 187 K HN 0.480 nan 8.250 nan 0.000 0.475 188 G N 2.723 111.364 108.800 -0.265 0.000 2.508 188 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 188 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 188 G C -1.373 173.245 174.900 -0.470 0.000 1.287 188 G CA -0.749 44.135 45.100 -0.360 0.000 0.916 188 G HN 0.512 nan 8.290 nan 0.000 0.574 189 Y N 1.366 121.478 120.300 -0.314 0.000 2.331 189 Y HA 0.501 5.051 4.550 0.000 0.000 0.338 189 Y C 0.882 176.752 175.900 -0.050 0.000 0.992 189 Y CA -0.603 57.254 58.100 -0.406 0.000 1.121 189 Y CB 1.538 39.479 38.460 -0.867 0.000 1.184 189 Y HN 0.555 nan 8.280 nan 0.000 0.469 190 N N 3.964 122.865 118.700 0.334 0.000 2.420 190 N HA -0.033 4.707 4.740 0.000 0.000 0.262 190 N C 0.735 176.516 175.510 0.451 0.000 1.144 190 N CA 0.038 53.343 53.050 0.425 0.000 0.952 190 N CB 0.871 39.706 38.487 0.579 0.000 1.081 190 N HN 0.783 nan 8.380 nan 0.000 0.480 191 L N 6.352 127.807 121.223 0.387 0.000 2.012 191 L HA -0.141 4.199 4.340 0.000 0.000 0.210 191 L C 1.950 178.823 176.870 0.004 0.000 1.073 191 L CA 1.732 56.653 54.840 0.135 0.000 0.748 191 L CB -1.045 40.941 42.059 -0.121 0.000 0.891 191 L HN 0.664 nan 8.230 nan 0.000 0.431 192 F N -0.388 119.527 119.950 -0.058 0.000 2.043 192 F HA -0.290 4.237 4.527 0.000 0.000 0.297 192 F C 2.150 177.894 175.800 -0.093 0.000 1.121 192 F CA 2.056 59.999 58.000 -0.096 0.000 1.199 192 F CB -0.713 38.234 39.000 -0.087 0.000 0.968 192 F HN 0.052 nan 8.300 nan 0.000 0.478 193 L N -0.239 120.778 121.223 -0.343 0.000 1.989 193 L HA -0.263 4.077 4.340 0.000 0.000 0.211 193 L C 2.467 179.246 176.870 -0.151 0.000 1.071 193 L CA 1.652 56.254 54.840 -0.398 0.000 0.749 193 L CB -0.966 41.142 42.059 0.082 0.000 0.890 193 L HN 0.109 nan 8.230 nan 0.000 0.431 194 V N -0.003 119.978 119.914 0.111 0.000 2.332 194 V HA -0.319 3.801 4.120 0.000 0.000 0.248 194 V C 2.725 178.855 176.094 0.061 0.000 1.055 194 V CA 1.871 64.281 62.300 0.184 0.000 1.038 194 V CB -0.998 31.080 31.823 0.425 0.000 0.651 194 V HN 0.514 nan 8.190 nan 0.000 0.450 195 A N 0.006 122.776 122.820 -0.083 0.000 1.902 195 A HA -0.112 4.208 4.320 0.000 0.000 0.217 195 A C 2.458 179.466 177.584 -0.960 0.000 1.181 195 A CA 2.097 53.823 52.037 -0.517 0.000 0.623 195 A CB -0.854 17.955 19.000 -0.318 0.000 0.818 195 A HN 0.582 nan 8.150 nan 0.000 0.443 196 A N -0.730 121.749 122.820 -0.568 0.000 1.908 196 A HA -0.244 4.076 4.320 0.000 0.000 0.218 196 A C 2.030 179.651 177.584 0.061 0.000 1.181 196 A CA 2.293 54.135 52.037 -0.325 0.000 0.627 196 A CB -0.966 17.624 19.000 -0.684 0.000 0.818 196 A HN 0.825 nan 8.150 nan 0.000 0.445 197 H N -0.472 118.534 119.070 -0.108 0.000 2.293 197 H HA -0.095 4.461 4.556 0.000 0.000 0.300 197 H C 2.002 177.287 175.328 -0.073 0.000 1.082 197 H CA 1.849 57.909 56.048 0.019 0.000 1.308 197 H CB 0.026 29.809 29.762 0.035 0.000 1.375 197 H HN 0.366 nan 8.280 nan 0.000 0.495 198 E N 0.251 120.410 120.200 -0.068 0.000 2.085 198 E HA -0.158 4.192 4.350 0.000 0.000 0.194 198 E C 1.987 178.546 176.600 -0.068 0.000 0.994 198 E CA 0.845 57.177 56.400 -0.113 0.000 0.801 198 E CB -0.444 29.061 29.700 -0.325 0.000 0.743 198 E HN 0.541 nan 8.360 nan 0.000 0.453 199 F N 0.447 120.358 119.950 -0.064 0.000 2.451 199 F HA 0.049 4.576 4.527 0.000 0.000 0.299 199 F C 2.333 177.891 175.800 -0.403 0.000 1.101 199 F CA 0.695 58.592 58.000 -0.172 0.000 1.436 199 F CB -1.312 37.523 39.000 -0.275 0.000 1.074 199 F HN 0.036 nan 8.300 nan 0.000 0.553 200 G N -0.607 108.010 108.800 -0.304 0.000 2.402 200 G HA2 -0.202 3.759 3.960 0.000 0.000 0.216 200 G HA3 -0.202 3.759 3.960 0.000 0.000 0.216 200 G C 1.618 176.324 174.900 -0.324 0.000 1.162 200 G CA 0.640 45.342 45.100 -0.664 0.000 0.777 200 G HN 0.314 nan 8.290 nan 0.000 0.539 201 H N 0.973 119.991 119.070 -0.086 0.000 2.326 201 H HA 0.007 4.564 4.556 0.000 0.000 0.301 201 H C 3.044 178.413 175.328 0.069 0.000 1.081 201 H CA 1.374 57.444 56.048 0.036 0.000 1.334 201 H CB -0.619 29.123 29.762 -0.033 0.000 1.385 201 H HN 0.251 nan 8.280 nan 0.000 0.504 202 S N 0.590 116.429 115.700 0.232 0.000 2.402 202 S HA -0.115 4.355 4.470 0.000 0.000 0.233 202 S C 2.356 177.204 174.600 0.413 0.000 1.030 202 S CA 0.948 59.337 58.200 0.316 0.000 1.003 202 S CB -0.241 63.198 63.200 0.397 0.000 0.813 202 S HN 0.266 nan 8.310 nan 0.000 0.477 203 L N -0.539 120.858 121.223 0.291 0.000 2.307 203 L HA 0.224 4.564 4.340 0.000 0.000 0.211 203 L C 1.728 178.780 176.870 0.303 0.000 1.099 203 L CA 0.670 55.746 54.840 0.393 0.000 0.816 203 L CB -0.136 42.010 42.059 0.146 0.000 0.952 203 L HN 0.521 nan 8.230 nan 0.000 0.455 204 G N -0.149 108.785 108.800 0.222 0.000 2.200 204 G HA2 -0.121 3.839 3.960 0.000 0.000 0.145 204 G HA3 -0.121 3.839 3.960 0.000 0.000 0.145 204 G C -0.198 174.852 174.900 0.251 0.000 1.021 204 G CA -0.717 44.566 45.100 0.304 0.000 0.720 204 G HN 0.054 nan 8.290 nan 0.000 0.494 205 L N 1.582 122.866 121.223 0.101 0.000 2.272 205 L HA 0.528 4.868 4.340 0.000 0.000 0.289 205 L C -0.020 176.708 176.870 -0.237 0.000 1.032 205 L CA -0.855 53.899 54.840 -0.142 0.000 0.810 205 L CB 1.453 43.398 42.059 -0.189 0.000 1.205 205 L HN 0.141 nan 8.230 nan 0.000 0.422 206 D N 1.173 121.219 120.400 -0.590 0.000 2.432 206 D HA 0.176 4.816 4.640 0.000 0.000 0.258 206 D C -0.050 176.166 176.300 -0.141 0.000 1.146 206 D CA -0.286 53.379 54.000 -0.559 0.000 1.015 206 D CB 0.665 40.899 40.800 -0.943 0.000 1.107 206 D HN 0.365 nan 8.370 nan 0.000 0.529 207 H N -0.443 118.660 119.070 0.055 0.000 2.929 207 H HA 0.195 4.751 4.556 0.000 0.000 0.358 207 H C 0.333 175.697 175.328 0.059 0.000 1.111 207 H CA 0.014 56.112 56.048 0.082 0.000 1.409 207 H CB 0.668 30.478 29.762 0.080 0.000 1.373 207 H HN 0.096 nan 8.280 nan 0.000 0.610 208 S N 0.432 116.303 115.700 0.285 0.000 2.730 208 S HA 0.206 4.676 4.470 0.000 0.000 0.284 208 S C 0.812 175.598 174.600 0.310 0.000 1.153 208 S CA -0.784 57.575 58.200 0.265 0.000 0.995 208 S CB 1.171 64.558 63.200 0.311 0.000 1.058 208 S HN 0.721 nan 8.310 nan 0.000 0.552 209 K N -0.042 120.525 120.400 0.279 0.000 2.391 209 K HA 0.162 4.482 4.320 0.000 0.000 0.197 209 K C -0.553 176.238 176.600 0.318 0.000 1.087 209 K CA -0.092 56.386 56.287 0.318 0.000 1.012 209 K CB 0.179 32.771 32.500 0.153 0.000 0.925 209 K HN 0.559 nan 8.250 nan 0.000 0.547 210 D N 2.654 123.168 120.400 0.190 0.000 2.358 210 D HA 0.006 4.646 4.640 0.000 0.000 0.258 210 D C -1.701 174.406 176.300 -0.322 0.000 1.223 210 D CA -2.102 51.892 54.000 -0.009 0.000 0.886 210 D CB 1.284 42.100 40.800 0.026 0.000 1.120 210 D HN -0.026 nan 8.370 nan 0.000 0.482 211 P HA 0.046 nan 4.420 nan 0.000 0.242 211 P C 0.885 177.749 177.300 -0.727 0.000 1.197 211 P CA 0.286 62.410 63.100 -1.628 0.000 0.765 211 P CB 0.340 31.403 31.700 -1.061 0.000 0.936 212 G N -0.411 108.174 108.800 -0.358 0.000 2.833 212 G HA2 0.305 4.265 3.960 0.000 0.000 0.210 212 G HA3 0.305 4.265 3.960 0.000 0.000 0.210 212 G C 0.705 175.565 174.900 -0.067 0.000 1.139 212 G CA 0.292 45.289 45.100 -0.172 0.000 0.771 212 G HN 0.419 nan 8.290 nan 0.000 0.535 213 A N 0.060 122.870 122.820 -0.016 0.000 2.366 213 A HA 0.524 4.844 4.320 0.000 0.000 0.249 213 A C 1.310 179.014 177.584 0.200 0.000 1.084 213 A CA -0.323 51.781 52.037 0.111 0.000 0.794 213 A CB 0.631 19.739 19.000 0.180 0.000 1.034 213 A HN 0.363 nan 8.150 nan 0.000 0.491 214 L N 0.915 122.284 121.223 0.243 0.000 2.131 214 L HA 0.010 4.350 4.340 0.000 0.000 0.206 214 L C 1.715 178.854 176.870 0.449 0.000 1.087 214 L CA 1.630 56.658 54.840 0.315 0.000 0.767 214 L CB -0.381 41.858 42.059 0.300 0.000 0.917 214 L HN 0.623 nan 8.230 nan 0.000 0.441 215 M N -0.438 119.396 119.600 0.389 0.000 2.740 215 M HA -0.005 4.475 4.480 0.000 0.000 0.230 215 M C 0.199 176.780 176.300 0.469 0.000 1.100 215 M CA -0.189 55.316 55.300 0.343 0.000 1.047 215 M CB -1.811 30.898 32.600 0.182 0.000 1.652 215 M HN 0.114 nan 8.290 nan 0.000 0.528 216 F N 3.531 123.636 119.950 0.259 0.000 2.484 216 F HA 0.122 4.649 4.527 0.000 0.000 0.360 216 F C -1.039 174.800 175.800 0.064 0.000 1.101 216 F CA -1.605 56.478 58.000 0.139 0.000 1.251 216 F CB 0.887 39.936 39.000 0.082 0.000 1.132 216 F HN 0.048 nan 8.300 nan 0.000 0.570 217 P HA -0.080 nan 4.420 nan 0.000 0.236 217 P C -0.321 176.716 177.300 -0.438 0.000 1.172 217 P CA 1.301 63.955 63.100 -0.744 0.000 0.759 217 P CB -0.095 31.085 31.700 -0.868 0.000 0.843 218 I N -0.915 119.493 120.570 -0.269 0.000 2.545 218 I HA 0.271 4.441 4.170 0.000 0.000 0.292 218 I C -0.049 176.146 176.117 0.129 0.000 1.040 218 I CA -1.559 59.723 61.300 -0.029 0.000 1.068 218 I CB 1.934 39.962 38.000 0.047 0.000 1.251 218 I HN -0.212 nan 8.210 nan 0.000 0.424 219 Y N 5.184 125.494 120.300 0.016 0.000 2.346 219 Y HA 0.431 4.981 4.550 0.000 0.000 0.330 219 Y C -0.367 175.608 175.900 0.124 0.000 1.178 219 Y CA 0.484 58.628 58.100 0.073 0.000 1.331 219 Y CB 0.952 39.493 38.460 0.134 0.000 1.253 219 Y HN 0.549 nan 8.280 nan 0.000 0.529 220 T N 6.181 120.417 114.554 -0.530 0.000 3.295 220 T HA 0.105 4.455 4.350 0.000 0.000 0.331 220 T C -1.766 172.597 174.700 -0.561 0.000 1.142 220 T CA -0.616 61.233 62.100 -0.417 0.000 1.078 220 T CB 0.208 69.001 68.868 -0.125 0.000 1.150 220 T HN 0.565 nan 8.240 nan 0.000 0.465 221 Y N 2.488 122.447 120.300 -0.569 0.000 2.336 221 Y HA 0.548 5.098 4.550 0.000 0.000 0.331 221 Y C 0.564 176.397 175.900 -0.113 0.000 1.211 221 Y CA 0.202 58.109 58.100 -0.321 0.000 1.346 221 Y CB 1.051 39.414 38.460 -0.161 0.000 1.271 221 Y HN 0.627 nan 8.280 nan 0.000 0.538 222 T N 3.960 117.943 114.554 -0.951 0.000 2.841 222 T HA 0.438 4.788 4.350 0.000 0.000 0.285 222 T C 0.803 174.995 174.700 -0.848 0.000 0.991 222 T CA -0.108 61.651 62.100 -0.569 0.000 0.966 222 T CB 0.823 69.581 68.868 -0.183 0.000 0.962 222 T HN 0.888 nan 8.240 nan 0.000 0.438 223 G N 3.507 112.134 108.800 -0.289 0.000 2.408 223 G HA2 0.010 3.970 3.960 0.000 0.000 0.215 223 G HA3 0.010 3.970 3.960 0.000 0.000 0.215 223 G C 0.573 175.476 174.900 0.005 0.000 1.156 223 G CA -0.043 45.047 45.100 -0.017 0.000 0.793 223 G HN 0.888 nan 8.290 nan 0.000 0.535 224 K N 1.795 122.194 120.400 -0.002 0.000 2.255 224 K HA 0.105 4.425 4.320 0.000 0.000 0.269 224 K C 1.083 177.718 176.600 0.058 0.000 1.158 224 K CA 0.569 56.879 56.287 0.038 0.000 1.155 224 K CB 0.643 33.166 32.500 0.037 0.000 0.889 224 K HN 0.027 nan 8.250 nan 0.000 0.440 225 S N 2.162 117.895 115.700 0.055 0.000 2.393 225 S HA -0.274 4.196 4.470 0.000 0.000 0.234 225 S C 0.748 175.376 174.600 0.047 0.000 1.064 225 S CA 1.448 59.666 58.200 0.029 0.000 1.088 225 S CB -0.448 62.771 63.200 0.031 0.000 0.939 225 S HN 0.842 nan 8.310 nan 0.000 0.448 226 H N 0.423 119.496 119.070 0.005 0.000 3.157 226 H HA 0.302 4.858 4.556 0.000 0.000 0.260 226 H C -0.674 174.694 175.328 0.066 0.000 1.232 226 H CA -0.541 55.518 56.048 0.017 0.000 1.488 226 H CB -0.747 29.014 29.762 -0.002 0.000 1.548 226 H HN 0.222 nan 8.280 nan 0.000 0.487 227 F N 6.103 125.854 119.950 -0.332 0.000 2.445 227 F HA 0.160 4.687 4.527 0.000 0.000 0.359 227 F C -0.121 175.490 175.800 -0.314 0.000 1.101 227 F CA -0.722 57.150 58.000 -0.214 0.000 1.177 227 F CB 0.432 39.447 39.000 0.025 0.000 1.110 227 F HN 0.559 nan 8.300 nan 0.000 0.522 228 M N 9.168 128.259 119.600 -0.849 0.000 2.069 228 M HA 0.283 4.763 4.480 0.000 0.000 0.349 228 M C -1.441 174.306 176.300 -0.922 0.000 1.194 228 M CA -1.163 53.732 55.300 -0.674 0.000 1.081 228 M CB 0.692 33.066 32.600 -0.377 0.000 1.500 228 M HN 0.666 nan 8.290 nan 0.000 0.438 229 L N 9.188 130.008 121.223 -0.672 0.000 2.513 229 L HA 0.313 4.653 4.340 0.000 0.000 0.272 229 L C -2.219 174.474 176.870 -0.294 0.000 1.187 229 L CA -0.571 53.975 54.840 -0.490 0.000 0.895 229 L CB -0.008 41.890 42.059 -0.268 0.000 1.147 229 L HN 0.517 nan 8.230 nan 0.000 0.483 230 P HA -0.073 nan 4.420 nan 0.000 0.266 230 P C -0.003 177.275 177.300 -0.037 0.000 1.180 230 P CA 0.362 63.403 63.100 -0.099 0.000 0.765 230 P CB 0.502 32.188 31.700 -0.022 0.000 0.806 231 D N 1.333 121.721 120.400 -0.020 0.000 2.178 231 D HA -0.207 4.433 4.640 0.000 0.000 0.201 231 D C 1.372 177.710 176.300 0.063 0.000 0.980 231 D CA 1.350 55.359 54.000 0.014 0.000 0.842 231 D CB -0.247 40.560 40.800 0.012 0.000 0.948 231 D HN 0.344 nan 8.370 nan 0.000 0.472 232 D N -0.007 120.443 120.400 0.084 0.000 2.097 232 D HA -0.159 4.481 4.640 0.000 0.000 0.195 232 D C 1.383 177.788 176.300 0.175 0.000 0.989 232 D CA 1.173 55.267 54.000 0.158 0.000 0.827 232 D CB -0.258 40.637 40.800 0.158 0.000 0.966 232 D HN 0.155 nan 8.370 nan 0.000 0.456 233 D N -0.261 120.232 120.400 0.155 0.000 2.117 233 D HA -0.119 4.522 4.640 0.000 0.000 0.197 233 D C 2.303 178.715 176.300 0.187 0.000 0.987 233 D CA 0.770 54.898 54.000 0.212 0.000 0.829 233 D CB -0.258 40.676 40.800 0.224 0.000 0.961 233 D HN 0.185 nan 8.370 nan 0.000 0.460 234 V N 0.585 120.567 119.914 0.114 0.000 2.407 234 V HA -0.235 3.885 4.120 0.000 0.000 0.248 234 V C 2.360 178.483 176.094 0.048 0.000 1.055 234 V CA 1.541 63.900 62.300 0.099 0.000 1.049 234 V CB -0.529 31.328 31.823 0.056 0.000 0.662 234 V HN 0.090 nan 8.190 nan 0.000 0.455 235 Q N 0.068 119.878 119.800 0.017 0.000 2.369 235 Q HA 0.038 4.378 4.340 0.000 0.000 0.206 235 Q C 2.172 177.926 176.000 -0.410 0.000 0.963 235 Q CA 1.144 56.917 55.803 -0.050 0.000 0.894 235 Q CB -0.375 28.431 28.738 0.113 0.000 0.965 235 Q HN 0.706 nan 8.270 nan 0.000 0.475 236 G N 0.978 109.526 108.800 -0.419 0.000 2.637 236 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 236 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 236 G C 1.215 175.869 174.900 -0.410 0.000 1.289 236 G CA 1.111 45.769 45.100 -0.738 0.000 0.816 236 G HN 0.409 nan 8.290 nan 0.000 0.580 237 I N 0.074 120.606 120.570 -0.063 0.000 2.335 237 I HA -0.132 4.039 4.170 0.000 0.000 0.251 237 I C 2.521 178.674 176.117 0.059 0.000 1.129 237 I CA 1.232 62.570 61.300 0.063 0.000 1.402 237 I CB -1.059 37.120 38.000 0.298 0.000 1.069 237 I HN 0.238 nan 8.210 nan 0.000 0.424 238 Q N 1.129 120.948 119.800 0.031 0.000 2.226 238 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 238 Q C 2.387 178.370 176.000 -0.028 0.000 0.975 238 Q CA 1.753 57.580 55.803 0.041 0.000 0.866 238 Q CB -0.337 28.428 28.738 0.044 0.000 0.915 238 Q HN 0.819 nan 8.270 nan 0.000 0.440 239 S N -0.073 115.550 115.700 -0.127 0.000 2.428 239 S HA -0.084 4.386 4.470 0.000 0.000 0.230 239 S C 1.765 176.287 174.600 -0.130 0.000 1.014 239 S CA 0.449 58.586 58.200 -0.106 0.000 0.957 239 S CB -0.004 63.115 63.200 -0.135 0.000 0.784 239 S HN 0.181 nan 8.310 nan 0.000 0.499 240 L N -0.341 120.751 121.223 -0.217 0.000 2.130 240 L HA 0.356 4.696 4.340 0.000 0.000 0.200 240 L C 1.800 178.340 176.870 -0.550 0.000 1.075 240 L CA 1.576 56.161 54.840 -0.425 0.000 0.768 240 L CB -0.676 41.034 42.059 -0.581 0.000 0.933 240 L HN 0.314 nan 8.230 nan 0.000 0.451 241 Y N -1.080 119.239 120.300 0.032 0.000 2.559 241 Y HA 0.575 5.125 4.550 0.000 0.000 0.279 241 Y C 1.266 177.189 175.900 0.038 0.000 1.117 241 Y CA 0.145 58.272 58.100 0.045 0.000 1.263 241 Y CB -0.179 38.319 38.460 0.063 0.000 1.230 241 Y HN 0.111 nan 8.280 nan 0.000 0.528 242 G N 0.538 109.432 108.800 0.157 0.000 2.497 242 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 242 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 242 G C -3.045 171.926 174.900 0.118 0.000 1.288 242 G CA -1.007 44.157 45.100 0.106 0.000 0.899 242 G HN -0.054 nan 8.290 nan 0.000 0.608 243 P HA 0.000 nan 4.420 nan 0.000 0.216 243 P CA 0.000 63.150 63.100 0.083 0.000 0.800 243 P CB 0.000 31.738 31.700 0.063 0.000 0.726