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 3mxo_1_A DATA FIRST_RESID 88 DATA SEQUENCE SMDHYKAKAT RHIFLIRHSQ YHVDGSLEKD RTLTPLGREQ AELTGLRLAS DATA SEQUENCE LGLKFNKIVH SSMTRAIETT DIISRHLPGV CKVSTDLLRE GAPXXXXXXX DATA SEQUENCE XXXXXXXVQY YEDGARIEAA FRNYIHRADA RQEEDSYEIF ICHANVIRYI DATA SEQUENCE VCRALQFPPE GWLRLSLNNG SITHLVIRPN GRVALRTLGD TGFMPPDKIT DATA SEQUENCE RS 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 88 S HA 0.000 nan 4.470 nan 0.000 0.327 88 S C 0.000 174.541 174.600 -0.099 0.000 1.055 88 S CA 0.000 58.118 58.200 -0.136 0.000 1.107 88 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 89 M N 1.713 121.269 119.600 -0.074 0.000 2.326 89 M HA 0.472 4.994 4.480 0.070 0.000 0.306 89 M C -1.498 174.852 176.300 0.084 0.000 1.054 89 M CA -0.603 54.715 55.300 0.030 0.000 0.922 89 M CB 1.932 34.576 32.600 0.072 0.000 1.632 89 M HN 0.661 nan 8.290 nan 0.000 0.436 90 D N 1.566 122.021 120.400 0.092 0.000 2.329 90 D HA 0.194 4.876 4.640 0.070 0.000 0.246 90 D C 0.210 176.640 176.300 0.218 0.000 1.111 90 D CA 0.501 54.500 54.000 -0.002 0.000 0.941 90 D CB 0.481 41.202 40.800 -0.130 0.000 1.169 90 D HN 0.639 nan 8.370 nan 0.000 0.441 91 H N -0.218 118.973 119.070 0.201 0.000 2.756 91 H HA -0.268 4.329 4.556 0.069 0.000 0.315 91 H C -0.965 174.464 175.328 0.168 0.000 1.210 91 H CA 0.607 56.763 56.048 0.179 0.000 1.150 91 H CB -2.092 27.787 29.762 0.195 0.000 1.463 91 H HN 0.411 nan 8.280 nan 0.000 0.427 92 Y N -0.149 120.180 120.300 0.048 0.000 2.354 92 Y HA 0.393 4.986 4.550 0.073 0.000 0.330 92 Y C -0.998 174.869 175.900 -0.055 0.000 1.011 92 Y CA -0.677 57.383 58.100 -0.068 0.000 1.099 92 Y CB 1.429 39.858 38.460 -0.052 0.000 1.179 92 Y HN 0.100 nan 8.280 nan 0.000 0.442 93 K N 4.502 124.660 120.400 -0.403 0.000 2.637 93 K HA 0.915 5.277 4.320 0.070 0.000 0.248 93 K C -1.571 174.780 176.600 -0.415 0.000 0.971 93 K CA 0.179 56.321 56.287 -0.242 0.000 0.858 93 K CB 0.880 33.307 32.500 -0.122 0.000 1.170 93 K HN 0.980 nan 8.250 nan 0.000 0.443 94 A N 2.757 125.386 122.820 -0.319 0.000 2.313 94 A HA 0.679 5.041 4.320 0.070 0.000 0.323 94 A C 0.536 178.067 177.584 -0.089 0.000 1.133 94 A CA -0.545 51.347 52.037 -0.241 0.000 0.847 94 A CB 0.951 19.874 19.000 -0.127 0.000 1.308 94 A HN 0.669 nan 8.150 nan 0.000 0.475 95 K N -0.285 120.075 120.400 -0.067 0.000 2.243 95 K HA 0.303 4.665 4.320 0.070 0.000 0.201 95 K C 0.677 177.270 176.600 -0.011 0.000 1.051 95 K CA 1.330 57.597 56.287 -0.034 0.000 0.970 95 K CB -0.101 32.380 32.500 -0.033 0.000 0.755 95 K HN 0.791 nan 8.250 nan 0.000 0.465 96 A N 0.187 123.005 122.820 -0.003 0.000 2.564 96 A HA 0.553 4.914 4.320 0.070 0.000 0.288 96 A C -0.776 176.812 177.584 0.006 0.000 1.164 96 A CA -0.554 51.486 52.037 0.004 0.000 0.712 96 A CB 0.863 19.862 19.000 -0.001 0.000 1.303 96 A HN -0.005 nan 8.150 nan 0.000 0.418 97 T N 1.279 115.826 114.554 -0.011 0.000 2.907 97 T HA 0.470 4.862 4.350 0.070 0.000 0.298 97 T C -0.038 174.602 174.700 -0.100 0.000 1.017 97 T CA 0.221 62.287 62.100 -0.057 0.000 1.118 97 T CB 0.158 68.990 68.868 -0.061 0.000 0.948 97 T HN 0.502 nan 8.240 nan 0.000 0.531 98 R N 1.903 122.320 120.500 -0.137 0.000 2.437 98 R HA 0.343 4.725 4.340 0.070 0.000 0.310 98 R C -0.566 175.606 176.300 -0.214 0.000 0.955 98 R CA -0.790 55.246 56.100 -0.107 0.000 0.851 98 R CB 1.208 31.515 30.300 0.011 0.000 1.161 98 R HN 0.653 nan 8.270 nan 0.000 0.446 99 H N 4.014 123.071 119.070 -0.023 0.000 2.556 99 H HA 0.275 4.870 4.556 0.065 0.000 0.310 99 H C -0.226 175.156 175.328 0.089 0.000 1.057 99 H CA -0.396 55.693 56.048 0.069 0.000 1.264 99 H CB 1.291 31.209 29.762 0.261 0.000 1.404 99 H HN 0.245 nan 8.280 nan 0.000 0.462 100 I N 5.044 125.649 120.570 0.057 0.000 2.330 100 I HA 0.157 4.369 4.170 0.070 0.000 0.289 100 I C -0.281 175.827 176.117 -0.015 0.000 1.001 100 I CA -0.534 60.861 61.300 0.158 0.000 1.193 100 I CB 0.192 38.255 38.000 0.105 0.000 1.345 100 I HN 0.335 nan 8.210 nan 0.000 0.461 101 F N 6.667 126.810 119.950 0.321 0.000 2.375 101 F HA 0.459 5.018 4.527 0.054 0.000 0.361 101 F C 0.085 176.020 175.800 0.225 0.000 1.117 101 F CA -0.528 57.599 58.000 0.212 0.000 1.037 101 F CB 1.191 40.259 39.000 0.113 0.000 1.192 101 F HN 0.173 nan 8.300 nan 0.000 0.452 102 L N 5.520 126.921 121.223 0.297 0.000 2.262 102 L HA 0.485 4.867 4.340 0.070 0.000 0.288 102 L C -0.813 176.169 176.870 0.186 0.000 1.035 102 L CA -0.550 54.428 54.840 0.230 0.000 0.820 102 L CB 0.815 42.958 42.059 0.139 0.000 1.204 102 L HN 0.423 nan 8.230 nan 0.000 0.424 103 I N 3.692 124.359 120.570 0.163 0.000 2.339 103 I HA 0.329 4.541 4.170 0.070 0.000 0.290 103 I C 0.347 176.513 176.117 0.082 0.000 0.994 103 I CA -0.246 61.123 61.300 0.114 0.000 1.191 103 I CB 1.544 39.588 38.000 0.073 0.000 1.343 103 I HN 0.483 nan 8.210 nan 0.000 0.458 104 R N 5.084 125.610 120.500 0.043 0.000 2.438 104 R HA 0.225 4.607 4.340 0.070 0.000 0.287 104 R C -0.234 176.021 176.300 -0.074 0.000 1.077 104 R CA -0.547 55.522 56.100 -0.051 0.000 1.034 104 R CB 0.436 30.664 30.300 -0.120 0.000 0.993 104 R HN 0.757 nan 8.270 nan 0.000 0.459 105 H N 0.788 119.902 119.070 0.074 0.000 2.998 105 H HA 0.056 4.675 4.556 0.105 0.000 0.353 105 H C -0.334 175.039 175.328 0.074 0.000 1.099 105 H CA -0.237 55.843 56.048 0.053 0.000 1.393 105 H CB 0.377 30.147 29.762 0.014 0.000 1.343 105 H HN 0.365 nan 8.280 nan 0.000 0.609 106 S N 0.644 116.477 115.700 0.222 0.000 2.617 106 S HA -0.005 4.507 4.470 0.070 0.000 0.259 106 S C 0.223 175.013 174.600 0.316 0.000 1.301 106 S CA -0.825 57.483 58.200 0.179 0.000 0.984 106 S CB 0.495 63.768 63.200 0.123 0.000 0.954 106 S HN 0.782 nan 8.310 nan 0.000 0.572 107 Q N 0.835 120.748 119.800 0.188 0.000 2.330 107 Q HA 0.169 4.551 4.340 0.070 0.000 0.279 107 Q C -1.205 174.893 176.000 0.164 0.000 1.024 107 Q CA 0.294 56.199 55.803 0.169 0.000 0.900 107 Q CB 0.199 28.956 28.738 0.031 0.000 1.221 107 Q HN 0.691 nan 8.270 nan 0.000 0.396 108 Y N -0.224 120.055 120.300 -0.035 0.000 2.644 108 Y HA 0.388 4.976 4.550 0.064 0.000 0.338 108 Y C -1.441 174.360 175.900 -0.165 0.000 1.119 108 Y CA -1.320 56.708 58.100 -0.120 0.000 1.060 108 Y CB 0.899 39.324 38.460 -0.057 0.000 1.294 108 Y HN 0.591 nan 8.280 nan 0.000 0.472 109 H N 1.314 120.327 119.070 -0.096 0.000 3.205 109 H HA 0.217 4.817 4.556 0.074 0.000 0.262 109 H C 0.732 175.883 175.328 -0.296 0.000 1.333 109 H CA 0.033 55.979 56.048 -0.169 0.000 1.499 109 H CB 0.924 30.676 29.762 -0.016 0.000 1.609 109 H HN 0.650 nan 8.280 nan 0.000 0.498 110 V N 2.201 121.829 119.914 -0.475 0.000 2.407 110 V HA -0.255 3.907 4.120 0.070 0.000 0.248 110 V C 1.735 177.798 176.094 -0.052 0.000 1.055 110 V CA 2.074 64.149 62.300 -0.374 0.000 1.049 110 V CB -0.210 31.413 31.823 -0.333 0.000 0.662 110 V HN 0.861 nan 8.190 nan 0.000 0.455 111 D N 0.634 121.020 120.400 -0.023 0.000 2.349 111 D HA 0.079 4.761 4.640 0.070 0.000 0.224 111 D C 1.120 177.436 176.300 0.028 0.000 1.029 111 D CA 0.409 54.414 54.000 0.009 0.000 0.879 111 D CB -0.580 40.219 40.800 -0.001 0.000 0.906 111 D HN 0.332 nan 8.370 nan 0.000 0.528 112 G N 0.158 108.994 108.800 0.061 0.000 2.353 112 G HA2 0.101 4.103 3.960 0.070 0.000 0.239 112 G HA3 0.101 4.103 3.960 0.070 0.000 0.239 112 G C 0.923 175.849 174.900 0.044 0.000 1.295 112 G CA -0.180 44.954 45.100 0.056 0.000 0.884 112 G HN 0.095 nan 8.290 nan 0.000 0.537 113 S N 0.902 116.615 115.700 0.023 0.000 2.338 113 S HA -0.023 4.489 4.470 0.070 0.000 0.218 113 S C 0.943 175.557 174.600 0.024 0.000 1.032 113 S CA 0.642 58.852 58.200 0.018 0.000 0.999 113 S CB -0.220 62.984 63.200 0.007 0.000 0.905 113 S HN 0.327 nan 8.310 nan 0.000 0.439 114 L N 0.924 122.162 121.223 0.024 0.000 2.331 114 L HA 0.432 4.814 4.340 0.070 0.000 0.268 114 L C 1.447 178.336 176.870 0.032 0.000 1.015 114 L CA -0.300 54.553 54.840 0.023 0.000 0.807 114 L CB 0.250 42.318 42.059 0.016 0.000 1.293 114 L HN -0.070 nan 8.230 nan 0.000 0.451 115 E N 0.901 121.116 120.200 0.025 0.000 2.118 115 E HA -0.223 4.168 4.350 0.070 0.000 0.195 115 E C 1.624 178.241 176.600 0.027 0.000 0.992 115 E CA 1.309 57.723 56.400 0.022 0.000 0.804 115 E CB 0.188 29.891 29.700 0.006 0.000 0.741 115 E HN 0.613 nan 8.360 nan 0.000 0.458 116 K N 0.213 120.628 120.400 0.025 0.000 2.362 116 K HA -0.116 4.245 4.320 0.070 0.000 0.200 116 K C 0.858 177.482 176.600 0.039 0.000 1.046 116 K CA 1.463 57.766 56.287 0.027 0.000 0.952 116 K CB 0.093 32.605 32.500 0.020 0.000 0.753 116 K HN -0.074 nan 8.250 nan 0.000 0.466 117 D N 1.231 121.658 120.400 0.046 0.000 2.348 117 D HA -0.007 4.675 4.640 0.070 0.000 0.211 117 D C 0.274 176.641 176.300 0.112 0.000 0.998 117 D CA 0.368 54.400 54.000 0.053 0.000 0.873 117 D CB 0.190 41.008 40.800 0.029 0.000 0.925 117 D HN 0.235 nan 8.370 nan 0.000 0.524 118 R N 1.615 122.199 120.500 0.140 0.000 4.496 118 R HA 0.138 4.520 4.340 0.070 0.000 0.211 118 R C 0.417 176.869 176.300 0.252 0.000 1.738 118 R CA -0.061 56.197 56.100 0.264 0.000 1.528 118 R CB -0.097 30.363 30.300 0.267 0.000 1.414 118 R HN 0.070 nan 8.270 nan 0.000 0.812 119 T N -2.356 112.353 114.554 0.259 0.000 2.862 119 T HA 0.373 4.764 4.350 0.070 0.000 0.276 119 T C 0.668 175.497 174.700 0.215 0.000 0.974 119 T CA -0.911 61.310 62.100 0.201 0.000 0.966 119 T CB 1.111 70.088 68.868 0.181 0.000 1.072 119 T HN 0.119 nan 8.240 nan 0.000 0.538 120 L N 2.264 123.565 121.223 0.129 0.000 2.456 120 L HA 0.252 4.634 4.340 0.070 0.000 0.272 120 L C 1.573 178.426 176.870 -0.029 0.000 1.189 120 L CA -0.717 54.166 54.840 0.072 0.000 0.846 120 L CB 0.268 42.367 42.059 0.067 0.000 1.111 120 L HN 0.992 nan 8.230 nan 0.000 0.475 121 T N -0.409 114.017 114.554 -0.214 0.000 2.748 121 T HA 0.126 4.518 4.350 0.070 0.000 0.304 121 T C -1.794 172.886 174.700 -0.033 0.000 1.041 121 T CA -1.412 60.534 62.100 -0.257 0.000 1.033 121 T CB 0.832 69.521 68.868 -0.298 0.000 0.995 121 T HN 0.375 nan 8.240 nan 0.000 0.536 122 P HA -0.067 nan 4.420 nan 0.000 0.215 122 P C 1.694 179.004 177.300 0.018 0.000 1.153 122 P CA 0.365 63.484 63.100 0.031 0.000 0.853 122 P CB -0.084 31.641 31.700 0.041 0.000 0.788 123 L N -0.220 121.004 121.223 0.003 0.000 2.046 123 L HA -0.021 4.360 4.340 0.070 0.000 0.208 123 L C 2.257 179.135 176.870 0.013 0.000 1.077 123 L CA 2.346 57.188 54.840 0.004 0.000 0.747 123 L CB -1.709 40.345 42.059 -0.007 0.000 0.896 123 L HN -0.043 nan 8.230 nan 0.000 0.432 124 G N -0.621 108.183 108.800 0.008 0.000 2.469 124 G HA2 -0.293 3.709 3.960 0.070 0.000 0.219 124 G HA3 -0.293 3.709 3.960 0.070 0.000 0.219 124 G C 1.752 176.679 174.900 0.046 0.000 1.150 124 G CA 0.884 46.005 45.100 0.036 0.000 0.763 124 G HN 0.420 nan 8.290 nan 0.000 0.561 125 R N 0.300 120.824 120.500 0.039 0.000 2.096 125 R HA -0.035 4.347 4.340 0.070 0.000 0.235 125 R C 2.527 178.855 176.300 0.046 0.000 1.127 125 R CA 1.336 57.462 56.100 0.044 0.000 0.968 125 R CB -0.295 30.030 30.300 0.041 0.000 0.861 125 R HN 0.495 nan 8.270 nan 0.000 0.440 126 E N 0.782 121.006 120.200 0.041 0.000 2.051 126 E HA -0.229 4.163 4.350 0.070 0.000 0.192 126 E C 2.137 178.768 176.600 0.051 0.000 0.991 126 E CA 1.152 57.577 56.400 0.043 0.000 0.799 126 E CB -0.021 29.699 29.700 0.033 0.000 0.748 126 E HN 0.405 nan 8.360 nan 0.000 0.449 127 Q N 0.285 120.116 119.800 0.051 0.000 2.096 127 Q HA -0.190 4.192 4.340 0.070 0.000 0.204 127 Q C 2.240 178.291 176.000 0.085 0.000 0.982 127 Q CA 1.535 57.380 55.803 0.070 0.000 0.850 127 Q CB -0.224 28.548 28.738 0.057 0.000 0.901 127 Q HN 0.245 nan 8.270 nan 0.000 0.422 128 A N 0.899 123.755 122.820 0.061 0.000 1.902 128 A HA -0.255 4.107 4.320 0.070 0.000 0.217 128 A C 1.945 179.532 177.584 0.005 0.000 1.181 128 A CA 1.720 53.781 52.037 0.040 0.000 0.623 128 A CB -0.503 18.521 19.000 0.040 0.000 0.818 128 A HN 0.352 nan 8.150 nan 0.000 0.443 129 E N 0.269 120.486 120.200 0.029 0.000 2.058 129 E HA -0.163 4.229 4.350 0.070 0.000 0.194 129 E C 1.798 178.340 176.600 -0.096 0.000 0.997 129 E CA 1.466 57.874 56.400 0.014 0.000 0.801 129 E CB -0.443 29.306 29.700 0.082 0.000 0.746 129 E HN 0.589 nan 8.360 nan 0.000 0.450 130 L N -0.043 121.185 121.223 0.008 0.000 2.046 130 L HA -0.183 4.199 4.340 0.070 0.000 0.208 130 L C 2.508 179.337 176.870 -0.069 0.000 1.077 130 L CA 1.752 56.632 54.840 0.066 0.000 0.747 130 L CB -0.651 41.554 42.059 0.243 0.000 0.896 130 L HN 0.216 nan 8.230 nan 0.000 0.432 131 T N -0.552 113.985 114.554 -0.029 0.000 2.777 131 T HA -0.103 4.289 4.350 0.070 0.000 0.266 131 T C 1.887 176.347 174.700 -0.399 0.000 1.040 131 T CA 1.229 63.175 62.100 -0.257 0.000 1.141 131 T CB -0.608 68.254 68.868 -0.011 0.000 0.868 131 T HN 0.546 nan 8.240 nan 0.000 0.444 132 G N 1.584 110.159 108.800 -0.375 0.000 2.446 132 G HA2 -0.173 3.829 3.960 0.070 0.000 0.217 132 G HA3 -0.173 3.829 3.960 0.070 0.000 0.217 132 G C 1.504 175.962 174.900 -0.737 0.000 1.168 132 G CA 0.600 45.370 45.100 -0.550 0.000 0.771 132 G HN 0.434 nan 8.290 nan 0.000 0.551 133 L N -0.244 120.498 121.223 -0.801 0.000 2.042 133 L HA -0.084 4.297 4.340 0.070 0.000 0.210 133 L C 2.943 179.625 176.870 -0.313 0.000 1.076 133 L CA 1.383 55.955 54.840 -0.447 0.000 0.749 133 L CB -0.294 41.617 42.059 -0.247 0.000 0.893 133 L HN 0.164 nan 8.230 nan 0.000 0.432 134 R N 0.695 120.934 120.500 -0.434 0.000 2.062 134 R HA -0.125 4.257 4.340 0.070 0.000 0.231 134 R C 2.162 178.254 176.300 -0.346 0.000 1.136 134 R CA 1.652 57.468 56.100 -0.474 0.000 0.948 134 R CB -0.828 28.860 30.300 -1.020 0.000 0.845 134 R HN 0.207 nan 8.270 nan 0.000 0.430 135 L N 0.023 121.025 121.223 -0.368 0.000 2.043 135 L HA -0.166 4.216 4.340 0.070 0.000 0.212 135 L C 2.474 179.308 176.870 -0.060 0.000 1.075 135 L CA 1.617 56.311 54.840 -0.244 0.000 0.752 135 L CB -0.686 41.144 42.059 -0.382 0.000 0.891 135 L HN 0.351 nan 8.230 nan 0.000 0.432 136 A N -0.209 122.561 122.820 -0.083 0.000 2.015 136 A HA -0.166 4.196 4.320 0.070 0.000 0.219 136 A C 2.437 179.994 177.584 -0.044 0.000 1.163 136 A CA 1.617 53.652 52.037 -0.003 0.000 0.646 136 A CB -0.536 18.486 19.000 0.038 0.000 0.806 136 A HN 0.532 nan 8.150 nan 0.000 0.448 137 S N -0.330 115.320 115.700 -0.083 0.000 2.561 137 S HA 0.085 4.597 4.470 0.070 0.000 0.225 137 S C 1.479 176.022 174.600 -0.095 0.000 0.977 137 S CA 0.710 58.862 58.200 -0.079 0.000 0.926 137 S CB -0.552 62.601 63.200 -0.079 0.000 0.769 137 S HN 0.469 nan 8.310 nan 0.000 0.533 138 L N 1.027 122.175 121.223 -0.125 0.000 2.552 138 L HA 0.230 4.612 4.340 0.070 0.000 0.227 138 L C 1.835 178.576 176.870 -0.216 0.000 1.146 138 L CA 0.388 55.129 54.840 -0.164 0.000 0.858 138 L CB -1.104 40.828 42.059 -0.211 0.000 0.969 138 L HN 0.577 nan 8.230 nan 0.000 0.451 139 G N 1.127 109.803 108.800 -0.208 0.000 2.221 139 G HA2 -0.278 3.724 3.960 0.070 0.000 0.265 139 G HA3 -0.278 3.724 3.960 0.070 0.000 0.265 139 G C -0.043 174.647 174.900 -0.351 0.000 1.041 139 G CA 0.013 44.980 45.100 -0.221 0.000 0.807 139 G HN 0.270 nan 8.290 nan 0.000 0.502 140 L N -0.337 120.572 121.223 -0.524 0.000 2.329 140 L HA 0.534 4.916 4.340 0.070 0.000 0.279 140 L C 0.482 176.905 176.870 -0.745 0.000 1.014 140 L CA -1.213 53.119 54.840 -0.847 0.000 0.814 140 L CB 1.766 43.002 42.059 -1.371 0.000 1.257 140 L HN -0.084 nan 8.230 nan 0.000 0.424 141 K N 3.406 123.491 120.400 -0.525 0.000 2.273 141 K HA 0.305 4.667 4.320 0.070 0.000 0.287 141 K C -0.932 175.537 176.600 -0.218 0.000 1.089 141 K CA -0.267 55.859 56.287 -0.269 0.000 0.909 141 K CB 0.169 32.605 32.500 -0.106 0.000 1.123 141 K HN 0.229 nan 8.250 nan 0.000 0.473 142 F N 2.842 122.785 119.950 -0.013 0.000 2.429 142 F HA 0.096 4.666 4.527 0.073 0.000 0.348 142 F C 1.592 177.431 175.800 0.065 0.000 1.109 142 F CA -0.082 57.950 58.000 0.052 0.000 1.232 142 F CB 0.624 39.609 39.000 -0.025 0.000 1.157 142 F HN 0.547 nan 8.300 nan 0.000 0.564 143 N N 1.245 120.110 118.700 0.275 0.000 2.300 143 N HA -0.038 4.744 4.740 0.070 0.000 0.179 143 N C -0.486 175.088 175.510 0.108 0.000 1.016 143 N CA 0.861 54.007 53.050 0.160 0.000 0.876 143 N CB 0.092 38.663 38.487 0.140 0.000 0.979 143 N HN 0.574 nan 8.380 nan 0.000 0.432 144 K N -0.820 119.634 120.400 0.091 0.000 2.625 144 K HA 0.341 4.703 4.320 0.070 0.000 0.284 144 K C -1.874 174.669 176.600 -0.095 0.000 0.984 144 K CA -0.639 55.646 56.287 -0.004 0.000 0.865 144 K CB 0.888 33.368 32.500 -0.033 0.000 1.468 144 K HN -0.175 nan 8.250 nan 0.000 0.407 145 I N 2.023 122.518 120.570 -0.124 0.000 2.410 145 I HA 0.279 4.491 4.170 0.070 0.000 0.286 145 I C -0.903 175.107 176.117 -0.178 0.000 1.009 145 I CA -1.212 59.978 61.300 -0.183 0.000 1.111 145 I CB 2.078 40.010 38.000 -0.114 0.000 1.262 145 I HN 0.302 nan 8.210 nan 0.000 0.443 146 V N 6.184 125.874 119.914 -0.373 0.000 2.398 146 V HA 0.412 4.574 4.120 0.070 0.000 0.286 146 V C -0.547 175.455 176.094 -0.154 0.000 1.026 146 V CA -0.506 61.584 62.300 -0.351 0.000 0.868 146 V CB 1.239 32.679 31.823 -0.638 0.000 0.982 146 V HN 0.841 nan 8.190 nan 0.000 0.443 147 H N 1.357 120.359 119.070 -0.113 0.000 2.821 147 H HA 0.694 5.289 4.556 0.065 0.000 0.373 147 H C -0.101 175.229 175.328 0.003 0.000 1.165 147 H CA -0.671 55.355 56.048 -0.037 0.000 1.154 147 H CB 1.386 31.130 29.762 -0.029 0.000 1.765 147 H HN 0.541 nan 8.280 nan 0.000 0.549 148 S N 0.864 116.636 115.700 0.120 0.000 2.558 148 S HA -0.022 4.490 4.470 0.070 0.000 0.288 148 S C 1.123 175.820 174.600 0.161 0.000 1.318 148 S CA 0.042 58.311 58.200 0.116 0.000 1.056 148 S CB -0.026 63.277 63.200 0.171 0.000 0.853 148 S HN 0.926 nan 8.310 nan 0.000 0.505 149 S N 4.768 120.518 115.700 0.082 0.000 2.650 149 S HA 0.179 4.691 4.470 0.070 0.000 0.219 149 S C 0.673 175.316 174.600 0.072 0.000 0.960 149 S CA -0.184 58.071 58.200 0.092 0.000 0.925 149 S CB -0.515 62.712 63.200 0.045 0.000 0.775 149 S HN 0.731 nan 8.310 nan 0.000 0.525 150 M N 1.855 121.486 119.600 0.052 0.000 2.238 150 M HA 0.134 4.656 4.480 0.070 0.000 0.347 150 M C 1.555 177.836 176.300 -0.032 0.000 1.173 150 M CA -0.080 55.209 55.300 -0.018 0.000 1.147 150 M CB 0.471 33.021 32.600 -0.083 0.000 1.547 150 M HN 0.148 nan 8.290 nan 0.000 0.455 151 T N 1.687 116.212 114.554 -0.048 0.000 2.685 151 T HA -0.229 4.163 4.350 0.070 0.000 0.268 151 T C 1.707 176.366 174.700 -0.068 0.000 1.034 151 T CA 1.997 64.076 62.100 -0.035 0.000 1.149 151 T CB -0.372 68.489 68.868 -0.012 0.000 0.860 151 T HN 0.695 nan 8.240 nan 0.000 0.449 152 R N 1.661 122.054 120.500 -0.178 0.000 2.096 152 R HA 0.148 4.530 4.340 0.070 0.000 0.235 152 R C 2.571 178.810 176.300 -0.100 0.000 1.127 152 R CA 1.368 57.339 56.100 -0.216 0.000 0.968 152 R CB -0.603 29.299 30.300 -0.664 0.000 0.861 152 R HN 0.386 nan 8.270 nan 0.000 0.440 153 A N 1.850 124.623 122.820 -0.078 0.000 1.898 153 A HA 0.047 4.408 4.320 0.070 0.000 0.214 153 A C 2.263 179.836 177.584 -0.019 0.000 1.183 153 A CA 0.827 52.882 52.037 0.031 0.000 0.622 153 A CB -0.338 18.726 19.000 0.106 0.000 0.824 153 A HN 0.259 nan 8.150 nan 0.000 0.444 154 I N -0.117 120.436 120.570 -0.029 0.000 2.163 154 I HA -0.289 3.923 4.170 0.070 0.000 0.243 154 I C 2.509 178.545 176.117 -0.135 0.000 1.085 154 I CA 1.706 62.922 61.300 -0.139 0.000 1.347 154 I CB -0.456 37.522 38.000 -0.038 0.000 1.044 154 I HN 0.430 nan 8.210 nan 0.000 0.408 155 E N 0.228 120.393 120.200 -0.058 0.000 2.072 155 E HA -0.172 4.220 4.350 0.070 0.000 0.191 155 E C 2.178 178.763 176.600 -0.025 0.000 0.985 155 E CA 1.798 58.179 56.400 -0.031 0.000 0.801 155 E CB -0.179 29.524 29.700 0.005 0.000 0.750 155 E HN 0.482 nan 8.360 nan 0.000 0.452 156 T N 0.706 115.254 114.554 -0.010 0.000 2.746 156 T HA -0.134 4.258 4.350 0.070 0.000 0.267 156 T C 2.031 176.708 174.700 -0.038 0.000 1.039 156 T CA 1.710 63.814 62.100 0.007 0.000 1.142 156 T CB -0.387 68.514 68.868 0.054 0.000 0.866 156 T HN 0.173 nan 8.240 nan 0.000 0.444 157 T N 2.037 116.530 114.554 -0.101 0.000 2.746 157 T HA -0.118 4.274 4.350 0.070 0.000 0.267 157 T C 1.710 176.329 174.700 -0.134 0.000 1.039 157 T CA 1.179 63.181 62.100 -0.164 0.000 1.142 157 T CB -0.471 68.169 68.868 -0.379 0.000 0.866 157 T HN 0.341 nan 8.240 nan 0.000 0.444 158 D N 1.057 121.383 120.400 -0.123 0.000 2.116 158 D HA -0.065 4.616 4.640 0.070 0.000 0.193 158 D C 2.068 178.346 176.300 -0.038 0.000 0.998 158 D CA 0.985 54.938 54.000 -0.079 0.000 0.836 158 D CB -0.352 40.413 40.800 -0.058 0.000 0.951 158 D HN 0.370 nan 8.370 nan 0.000 0.449 159 I N 0.565 121.128 120.570 -0.013 0.000 2.163 159 I HA -0.206 4.006 4.170 0.070 0.000 0.240 159 I C 2.506 178.678 176.117 0.093 0.000 1.081 159 I CA 0.658 61.980 61.300 0.037 0.000 1.353 159 I CB -0.127 37.902 38.000 0.048 0.000 1.054 159 I HN -0.058 nan 8.210 nan 0.000 0.407 160 I N 0.015 120.606 120.570 0.035 0.000 2.208 160 I HA -0.332 3.880 4.170 0.070 0.000 0.245 160 I C 2.784 178.918 176.117 0.029 0.000 1.097 160 I CA 1.452 62.764 61.300 0.018 0.000 1.363 160 I CB -0.340 37.610 38.000 -0.084 0.000 1.051 160 I HN 0.240 nan 8.210 nan 0.000 0.413 161 S N 0.837 116.523 115.700 -0.023 0.000 2.383 161 S HA -0.217 4.295 4.470 0.070 0.000 0.229 161 S C 2.145 176.733 174.600 -0.021 0.000 1.030 161 S CA 1.372 59.551 58.200 -0.035 0.000 1.002 161 S CB -0.240 62.927 63.200 -0.054 0.000 0.829 161 S HN 0.337 nan 8.310 nan 0.000 0.467 162 R N -0.343 120.139 120.500 -0.029 0.000 2.139 162 R HA -0.078 4.304 4.340 0.070 0.000 0.243 162 R C 2.016 178.208 176.300 -0.181 0.000 1.145 162 R CA 1.641 57.674 56.100 -0.111 0.000 0.976 162 R CB -0.444 29.758 30.300 -0.163 0.000 0.866 162 R HN 0.630 nan 8.270 nan 0.000 0.449 163 H N -0.564 118.475 119.070 -0.052 0.000 2.551 163 H HA 0.108 4.709 4.556 0.074 0.000 0.266 163 H C 0.415 175.720 175.328 -0.039 0.000 0.964 163 H CA 0.661 56.680 56.048 -0.050 0.000 1.180 163 H CB 0.423 30.145 29.762 -0.068 0.000 1.408 163 H HN 0.084 nan 8.280 nan 0.000 0.563 164 L N 3.094 124.349 121.223 0.054 0.000 2.784 164 L HA 0.273 4.655 4.340 0.070 0.000 0.241 164 L C -2.415 174.467 176.870 0.021 0.000 1.352 164 L CA -1.719 53.148 54.840 0.045 0.000 0.911 164 L CB 1.062 43.135 42.059 0.024 0.000 1.227 164 L HN -0.129 nan 8.230 nan 0.000 0.501 165 P HA 0.085 nan 4.420 nan 0.000 0.268 165 P C 0.981 178.286 177.300 0.009 0.000 1.205 165 P CA 0.923 64.021 63.100 -0.004 0.000 0.771 165 P CB 1.433 33.124 31.700 -0.015 0.000 0.858 166 G N 1.331 110.136 108.800 0.007 0.000 2.225 166 G HA2 -0.218 3.784 3.960 0.070 0.000 0.254 166 G HA3 -0.218 3.784 3.960 0.070 0.000 0.254 166 G C -0.011 174.903 174.900 0.024 0.000 0.988 166 G CA -0.013 45.095 45.100 0.013 0.000 0.625 166 G HN 0.552 nan 8.290 nan 0.000 0.527 167 V N 1.945 121.878 119.914 0.031 0.000 2.455 167 V HA 0.409 4.571 4.120 0.070 0.000 0.273 167 V C 1.606 177.713 176.094 0.023 0.000 1.045 167 V CA -0.372 61.954 62.300 0.044 0.000 0.976 167 V CB 0.863 32.725 31.823 0.065 0.000 0.993 167 V HN 0.669 nan 8.190 nan 0.000 0.475 168 C N 7.333 126.649 119.300 0.026 0.000 2.634 168 C HA 0.215 4.717 4.460 0.070 0.000 0.417 168 C C 0.516 175.513 174.990 0.012 0.000 1.334 168 C CA -0.292 58.738 59.018 0.020 0.000 1.829 168 C CB -0.946 26.807 27.740 0.022 0.000 2.665 168 C HN 0.920 nan 8.230 nan 0.000 0.614 169 K N 4.335 124.750 120.400 0.026 0.000 2.270 169 K HA 0.694 5.055 4.320 0.070 0.000 0.255 169 K C -1.308 175.326 176.600 0.056 0.000 0.936 169 K CA -0.590 55.731 56.287 0.056 0.000 0.809 169 K CB 2.037 34.589 32.500 0.087 0.000 1.131 169 K HN 0.527 nan 8.250 nan 0.000 0.427 170 V N 1.524 121.446 119.914 0.013 0.000 2.483 170 V HA 0.214 4.376 4.120 0.070 0.000 0.297 170 V C -0.239 175.666 176.094 -0.314 0.000 1.027 170 V CA -0.817 61.440 62.300 -0.072 0.000 0.855 170 V CB 1.648 33.440 31.823 -0.053 0.000 0.995 170 V HN 0.805 nan 8.190 nan 0.000 0.424 171 S N 3.433 118.909 115.700 -0.373 0.000 2.562 171 S HA 0.672 5.184 4.470 0.070 0.000 0.275 171 S C -0.195 174.249 174.600 -0.260 0.000 1.281 171 S CA -0.079 57.726 58.200 -0.658 0.000 1.045 171 S CB 1.267 64.298 63.200 -0.281 0.000 0.962 171 S HN 0.966 nan 8.310 nan 0.000 0.503 172 T N 2.426 116.856 114.554 -0.206 0.000 2.993 172 T HA 0.352 4.744 4.350 0.070 0.000 0.312 172 T C -0.351 174.369 174.700 0.033 0.000 1.115 172 T CA -0.702 61.392 62.100 -0.010 0.000 1.027 172 T CB 1.210 70.146 68.868 0.113 0.000 1.116 172 T HN 0.607 nan 8.240 nan 0.000 0.464 173 D N 3.129 123.566 120.400 0.063 0.000 2.323 173 D HA 0.021 4.703 4.640 0.070 0.000 0.209 173 D C 1.922 178.287 176.300 0.108 0.000 0.973 173 D CA 0.231 54.273 54.000 0.071 0.000 0.874 173 D CB 0.286 41.118 40.800 0.054 0.000 0.930 173 D HN 0.281 nan 8.370 nan 0.000 0.521 174 L N 0.344 121.655 121.223 0.146 0.000 2.187 174 L HA -0.066 4.316 4.340 0.070 0.000 0.213 174 L C 1.816 178.811 176.870 0.208 0.000 1.100 174 L CA 1.235 56.185 54.840 0.184 0.000 0.765 174 L CB -0.301 41.912 42.059 0.256 0.000 0.904 174 L HN 0.045 nan 8.230 nan 0.000 0.437 175 L N -1.339 120.000 121.223 0.194 0.000 2.607 175 L HA 0.113 4.495 4.340 0.070 0.000 0.228 175 L C 0.836 177.874 176.870 0.280 0.000 1.123 175 L CA -0.280 54.676 54.840 0.193 0.000 0.890 175 L CB -0.168 41.964 42.059 0.120 0.000 1.103 175 L HN 0.045 nan 8.230 nan 0.000 0.468 176 R N 1.394 122.020 120.500 0.210 0.000 2.594 176 R HA 0.130 4.512 4.340 0.070 0.000 0.272 176 R C 0.254 176.637 176.300 0.139 0.000 1.074 176 R CA -0.024 56.170 56.100 0.157 0.000 1.105 176 R CB 0.741 31.086 30.300 0.075 0.000 1.008 176 R HN 0.122 nan 8.270 nan 0.000 0.472 177 E N 0.707 120.841 120.200 -0.111 0.000 2.222 177 E HA 0.372 4.764 4.350 0.070 0.000 0.272 177 E C -0.192 176.337 176.600 -0.119 0.000 0.982 177 E CA -0.782 55.437 56.400 -0.302 0.000 0.842 177 E CB 1.370 30.552 29.700 -0.863 0.000 1.144 177 E HN 0.610 nan 8.360 nan 0.000 0.397 178 G N 1.418 110.184 108.800 -0.058 0.000 2.714 178 G HA2 0.495 4.497 3.960 0.070 0.000 0.197 178 G HA3 0.495 4.497 3.960 0.070 0.000 0.197 178 G C -0.425 174.471 174.900 -0.007 0.000 1.449 178 G CA -0.223 44.858 45.100 -0.031 0.000 1.065 178 G HN 0.715 nan 8.290 nan 0.000 0.575 179 A N 0.070 122.900 122.820 0.017 0.000 2.407 179 A HA 0.595 4.957 4.320 0.070 0.000 0.248 179 A C -1.598 176.082 177.584 0.161 0.000 1.082 179 A CA -0.653 51.429 52.037 0.074 0.000 0.785 179 A CB -0.420 18.615 19.000 0.058 0.000 1.020 179 A HN 0.446 nan 8.150 nan 0.000 0.489 196 Q N 0.672 120.408 119.800 -0.106 0.000 2.291 196 Q HA -0.013 4.369 4.340 0.070 0.000 0.205 196 Q C 1.611 177.497 176.000 -0.190 0.000 0.970 196 Q CA 2.483 58.179 55.803 -0.178 0.000 0.876 196 Q CB -0.499 28.040 28.738 -0.333 0.000 0.935 196 Q HN 0.804 nan 8.270 nan 0.000 0.455 197 Y N -1.193 119.094 120.300 -0.021 0.000 2.352 197 Y HA -0.182 4.409 4.550 0.068 0.000 0.292 197 Y C 1.410 177.297 175.900 -0.020 0.000 1.136 197 Y CA 1.045 59.117 58.100 -0.048 0.000 1.227 197 Y CB -0.464 37.927 38.460 -0.115 0.000 0.991 197 Y HN 0.191 nan 8.280 nan 0.000 0.545 198 Y N 0.007 120.393 120.300 0.144 0.000 2.165 198 Y HA -0.263 4.329 4.550 0.070 0.000 0.286 198 Y C 2.519 178.447 175.900 0.046 0.000 1.155 198 Y CA 1.806 59.955 58.100 0.082 0.000 1.164 198 Y CB -0.576 37.917 38.460 0.055 0.000 0.978 198 Y HN 0.115 nan 8.280 nan 0.000 0.513 199 E N 0.220 120.533 120.200 0.189 0.000 2.152 199 E HA -0.138 4.254 4.350 0.070 0.000 0.192 199 E C 1.497 178.143 176.600 0.078 0.000 0.983 199 E CA 1.365 57.826 56.400 0.101 0.000 0.818 199 E CB -0.214 29.523 29.700 0.061 0.000 0.758 199 E HN 0.328 nan 8.360 nan 0.000 0.467 200 D N -0.264 120.186 120.400 0.084 0.000 2.117 200 D HA -0.109 4.572 4.640 0.070 0.000 0.197 200 D C 1.849 178.199 176.300 0.083 0.000 0.987 200 D CA 1.457 55.513 54.000 0.093 0.000 0.829 200 D CB -0.744 40.135 40.800 0.132 0.000 0.961 200 D HN 0.380 nan 8.370 nan 0.000 0.460 201 G N 1.030 109.881 108.800 0.086 0.000 2.446 201 G HA2 -0.226 3.776 3.960 0.070 0.000 0.217 201 G HA3 -0.226 3.776 3.960 0.070 0.000 0.217 201 G C 1.757 176.614 174.900 -0.072 0.000 1.168 201 G CA 1.492 46.585 45.100 -0.011 0.000 0.771 201 G HN 0.400 nan 8.290 nan 0.000 0.551 202 A N 0.578 123.405 122.820 0.012 0.000 1.940 202 A HA -0.079 4.283 4.320 0.070 0.000 0.219 202 A C 2.324 179.907 177.584 -0.002 0.000 1.176 202 A CA 2.008 54.048 52.037 0.006 0.000 0.631 202 A CB -0.470 18.551 19.000 0.035 0.000 0.814 202 A HN 0.398 nan 8.150 nan 0.000 0.446 203 R N 0.348 120.857 120.500 0.016 0.000 2.081 203 R HA -0.120 4.262 4.340 0.070 0.000 0.235 203 R C 2.139 178.459 176.300 0.034 0.000 1.131 203 R CA 1.782 57.906 56.100 0.041 0.000 0.960 203 R CB -0.558 29.783 30.300 0.069 0.000 0.856 203 R HN 0.732 nan 8.270 nan 0.000 0.436 204 I N -1.251 119.292 120.570 -0.044 0.000 2.315 204 I HA -0.138 4.074 4.170 0.070 0.000 0.248 204 I C 1.962 178.013 176.117 -0.112 0.000 1.117 204 I CA 1.689 62.919 61.300 -0.117 0.000 1.404 204 I CB -0.466 37.349 38.000 -0.309 0.000 1.071 204 I HN 0.132 nan 8.210 nan 0.000 0.419 205 E N 2.156 122.260 120.200 -0.160 0.000 2.077 205 E HA -0.163 4.229 4.350 0.070 0.000 0.193 205 E C 2.202 178.918 176.600 0.193 0.000 0.989 205 E CA 1.922 58.397 56.400 0.124 0.000 0.800 205 E CB -0.319 29.434 29.700 0.087 0.000 0.746 205 E HN 0.572 nan 8.360 nan 0.000 0.452 206 A N 0.936 123.815 122.820 0.098 0.000 1.908 206 A HA -0.131 4.231 4.320 0.070 0.000 0.218 206 A C 2.474 180.105 177.584 0.078 0.000 1.181 206 A CA 2.368 54.449 52.037 0.073 0.000 0.627 206 A CB -1.179 17.848 19.000 0.045 0.000 0.818 206 A HN 0.416 nan 8.150 nan 0.000 0.445 207 A N -0.990 121.916 122.820 0.143 0.000 1.877 207 A HA -0.071 4.291 4.320 0.070 0.000 0.216 207 A C 2.067 179.790 177.584 0.231 0.000 1.186 207 A CA 1.734 53.908 52.037 0.228 0.000 0.620 207 A CB -0.828 18.329 19.000 0.261 0.000 0.822 207 A HN 0.814 nan 8.150 nan 0.000 0.443 208 F N 0.853 120.885 119.950 0.135 0.000 2.091 208 F HA -0.221 4.344 4.527 0.063 0.000 0.299 208 F C 2.402 178.259 175.800 0.095 0.000 1.103 208 F CA 2.065 60.135 58.000 0.117 0.000 1.228 208 F CB -0.168 38.933 39.000 0.169 0.000 0.984 208 F HN 0.071 nan 8.300 nan 0.000 0.477 209 R N 0.233 120.678 120.500 -0.092 0.000 2.066 209 R HA -0.162 4.219 4.340 0.070 0.000 0.232 209 R C 2.013 178.211 176.300 -0.170 0.000 1.131 209 R CA 1.532 57.530 56.100 -0.170 0.000 0.955 209 R CB -1.476 28.827 30.300 0.006 0.000 0.851 209 R HN 0.341 nan 8.270 nan 0.000 0.432 210 N N -0.089 118.491 118.700 -0.199 0.000 2.188 210 N HA -0.141 4.641 4.740 0.070 0.000 0.184 210 N C 1.098 176.359 175.510 -0.415 0.000 1.018 210 N CA 1.330 54.162 53.050 -0.364 0.000 0.858 210 N CB 0.045 38.175 38.487 -0.593 0.000 0.989 210 N HN 0.171 nan 8.380 nan 0.000 0.426 211 Y N -1.096 119.185 120.300 -0.031 0.000 2.558 211 Y HA 0.319 4.913 4.550 0.074 0.000 0.273 211 Y C 1.593 177.442 175.900 -0.086 0.000 1.100 211 Y CA -0.001 58.104 58.100 0.008 0.000 1.276 211 Y CB 0.396 38.866 38.460 0.016 0.000 1.196 211 Y HN 0.027 nan 8.280 nan 0.000 0.527 212 I N -1.401 119.107 120.570 -0.102 0.000 3.136 212 I HA -0.097 4.115 4.170 0.070 0.000 0.262 212 I C 2.274 178.278 176.117 -0.188 0.000 1.132 212 I CA 1.033 62.225 61.300 -0.181 0.000 1.450 212 I CB -1.222 36.640 38.000 -0.229 0.000 1.315 212 I HN 0.271 nan 8.210 nan 0.000 0.460 213 H N 2.121 120.852 119.070 -0.566 0.000 2.423 213 H HA -0.013 4.584 4.556 0.068 0.000 0.297 213 H C 1.150 176.485 175.328 0.011 0.000 1.075 213 H CA 0.465 56.330 56.048 -0.305 0.000 1.342 213 H CB 0.507 29.969 29.762 -0.500 0.000 1.395 213 H HN 0.037 nan 8.280 nan 0.000 0.530 214 R N 1.434 121.865 120.500 -0.114 0.000 2.296 214 R HA 0.308 4.689 4.340 0.070 0.000 0.323 214 R C -0.916 175.342 176.300 -0.070 0.000 1.067 214 R CA 0.014 56.033 56.100 -0.135 0.000 0.946 214 R CB 0.450 30.686 30.300 -0.106 0.000 0.991 214 R HN 0.181 nan 8.270 nan 0.000 0.448 215 A N 3.540 126.247 122.820 -0.189 0.000 2.282 215 A HA 0.201 4.563 4.320 0.070 0.000 0.319 215 A C -0.734 176.776 177.584 -0.123 0.000 1.121 215 A CA -0.692 51.246 52.037 -0.165 0.000 0.836 215 A CB 1.093 19.836 19.000 -0.428 0.000 1.146 215 A HN 0.764 nan 8.150 nan 0.000 0.494 216 D N 1.369 121.731 120.400 -0.064 0.000 2.317 216 D HA 0.477 5.159 4.640 0.070 0.000 0.234 216 D C 1.091 177.355 176.300 -0.062 0.000 1.112 216 D CA 0.439 54.411 54.000 -0.045 0.000 0.840 216 D CB 1.477 42.276 40.800 -0.002 0.000 1.078 216 D HN 0.477 nan 8.370 nan 0.000 0.486 217 A N 4.992 127.770 122.820 -0.070 0.000 2.076 217 A HA -0.188 4.174 4.320 0.070 0.000 0.220 217 A C 1.969 179.529 177.584 -0.040 0.000 1.160 217 A CA 1.115 53.114 52.037 -0.064 0.000 0.653 217 A CB -0.147 18.817 19.000 -0.061 0.000 0.801 217 A HN 0.638 nan 8.150 nan 0.000 0.455 218 R N -0.916 119.568 120.500 -0.027 0.000 2.119 218 R HA -0.035 4.347 4.340 0.070 0.000 0.222 218 R C 0.870 177.166 176.300 -0.007 0.000 1.088 218 R CA 0.756 56.848 56.100 -0.013 0.000 0.984 218 R CB -0.219 30.078 30.300 -0.005 0.000 0.884 218 R HN 0.519 nan 8.270 nan 0.000 0.447 219 Q N 1.579 121.374 119.800 -0.007 0.000 2.325 219 Q HA -0.042 4.340 4.340 0.070 0.000 0.256 219 Q C -0.040 175.957 176.000 -0.006 0.000 1.142 219 Q CA 0.428 56.232 55.803 0.000 0.000 0.902 219 Q CB 0.881 29.623 28.738 0.006 0.000 1.350 219 Q HN -0.050 nan 8.270 nan 0.000 0.449 220 E N 2.734 122.935 120.200 0.000 0.000 2.474 220 E HA 0.067 4.458 4.350 0.070 0.000 0.195 220 E C -0.296 176.308 176.600 0.008 0.000 1.039 220 E CA 0.333 56.733 56.400 0.000 0.000 0.881 220 E CB 0.535 30.235 29.700 0.001 0.000 0.970 220 E HN 0.743 nan 8.360 nan 0.000 0.486 221 E N 0.523 120.731 120.200 0.013 0.000 2.263 221 E HA 0.258 4.649 4.350 0.070 0.000 0.264 221 E C -1.220 175.384 176.600 0.007 0.000 0.923 221 E CA -0.837 55.576 56.400 0.022 0.000 0.802 221 E CB 1.150 30.872 29.700 0.037 0.000 1.228 221 E HN -0.052 nan 8.360 nan 0.000 0.417 222 D N 1.405 121.810 120.400 0.008 0.000 2.488 222 D HA 0.069 4.751 4.640 0.070 0.000 0.238 222 D C -0.519 175.661 176.300 -0.201 0.000 1.138 222 D CA 0.537 54.498 54.000 -0.065 0.000 0.873 222 D CB 0.873 41.669 40.800 -0.007 0.000 1.183 222 D HN 0.374 nan 8.370 nan 0.000 0.458 223 S N 1.249 116.765 115.700 -0.308 0.000 2.607 223 S HA 0.695 5.207 4.470 0.070 0.000 0.303 223 S C -1.094 173.170 174.600 -0.560 0.000 1.086 223 S CA -0.870 57.157 58.200 -0.289 0.000 0.995 223 S CB 1.101 64.280 63.200 -0.035 0.000 1.084 223 S HN 0.332 nan 8.310 nan 0.000 0.507 224 Y N -0.233 120.214 120.300 0.244 0.000 2.327 224 Y HA 0.497 5.086 4.550 0.065 0.000 0.325 224 Y C -0.255 175.929 175.900 0.472 0.000 0.999 224 Y CA -0.649 57.683 58.100 0.387 0.000 1.195 224 Y CB 1.509 40.025 38.460 0.094 0.000 1.132 224 Y HN 0.701 nan 8.280 nan 0.000 0.455 225 E N 4.245 124.805 120.200 0.601 0.000 2.191 225 E HA 0.555 4.946 4.350 0.070 0.000 0.263 225 E C -1.051 175.737 176.600 0.313 0.000 0.881 225 E CA -0.615 55.993 56.400 0.346 0.000 0.757 225 E CB 2.386 32.289 29.700 0.339 0.000 1.147 225 E HN 0.535 nan 8.360 nan 0.000 0.414 226 I N 3.152 123.703 120.570 -0.032 0.000 2.392 226 I HA 0.363 4.575 4.170 0.070 0.000 0.295 226 I C -0.799 175.081 176.117 -0.395 0.000 0.985 226 I CA -0.605 60.641 61.300 -0.089 0.000 1.221 226 I CB 0.737 38.559 38.000 -0.297 0.000 1.366 226 I HN 0.394 nan 8.210 nan 0.000 0.467 227 F N 6.494 126.464 119.950 0.033 0.000 2.499 227 F HA 0.526 5.089 4.527 0.059 0.000 0.333 227 F C -0.165 175.642 175.800 0.012 0.000 1.138 227 F CA -0.459 57.535 58.000 -0.011 0.000 0.945 227 F CB 1.395 40.379 39.000 -0.026 0.000 1.181 227 F HN 0.158 nan 8.300 nan 0.000 0.435 228 I N 4.553 125.208 120.570 0.141 0.000 2.355 228 I HA 0.545 4.757 4.170 0.070 0.000 0.288 228 I C -0.186 176.024 176.117 0.155 0.000 0.999 228 I CA -0.305 61.070 61.300 0.126 0.000 1.163 228 I CB 0.725 38.772 38.000 0.078 0.000 1.316 228 I HN 0.845 nan 8.210 nan 0.000 0.454 229 C N 2.778 122.169 119.300 0.152 0.000 3.133 229 C HA 0.589 5.091 4.460 0.070 0.000 0.370 229 C C -0.496 174.625 174.990 0.219 0.000 2.940 229 C CA -0.810 58.304 59.018 0.160 0.000 1.183 229 C CB 1.217 28.987 27.740 0.049 0.000 3.321 229 C HN 0.799 nan 8.230 nan 0.000 0.419 230 H N 0.163 119.360 119.070 0.211 0.000 2.615 230 H HA 0.821 5.424 4.556 0.077 0.000 0.346 230 H C 0.887 176.292 175.328 0.127 0.000 1.200 230 H CA -0.108 56.076 56.048 0.227 0.000 1.264 230 H CB 1.194 31.097 29.762 0.236 0.000 1.699 230 H HN 0.909 nan 8.280 nan 0.000 0.567 231 A N 1.177 124.121 122.820 0.207 0.000 1.902 231 A HA -0.251 4.111 4.320 0.070 0.000 0.217 231 A C 1.756 179.434 177.584 0.157 0.000 1.181 231 A CA 1.764 53.868 52.037 0.112 0.000 0.623 231 A CB -0.859 18.178 19.000 0.062 0.000 0.818 231 A HN 0.807 nan 8.150 nan 0.000 0.443 232 N N -0.137 118.740 118.700 0.295 0.000 2.069 232 N HA -0.131 4.651 4.740 0.070 0.000 0.191 232 N C 1.705 177.474 175.510 0.433 0.000 1.031 232 N CA 1.563 54.797 53.050 0.306 0.000 0.852 232 N CB -0.768 37.921 38.487 0.337 0.000 1.018 232 N HN 0.276 nan 8.380 nan 0.000 0.423 233 V N 1.116 121.120 119.914 0.150 0.000 2.548 233 V HA -0.045 4.117 4.120 0.070 0.000 0.249 233 V C 1.938 178.114 176.094 0.137 0.000 1.055 233 V CA 0.850 63.203 62.300 0.090 0.000 1.065 233 V CB -0.231 31.474 31.823 -0.197 0.000 0.681 233 V HN 0.182 nan 8.190 nan 0.000 0.462 234 I N -0.156 120.452 120.570 0.063 0.000 2.179 234 I HA -0.250 3.962 4.170 0.070 0.000 0.242 234 I C 2.751 178.959 176.117 0.151 0.000 1.088 234 I CA 1.887 63.241 61.300 0.089 0.000 1.357 234 I CB -0.487 37.552 38.000 0.065 0.000 1.051 234 I HN 0.228 nan 8.210 nan 0.000 0.409 235 R N -0.374 120.257 120.500 0.219 0.000 2.081 235 R HA -0.213 4.168 4.340 0.070 0.000 0.235 235 R C 2.404 178.901 176.300 0.329 0.000 1.131 235 R CA 1.705 57.967 56.100 0.270 0.000 0.960 235 R CB -0.612 29.863 30.300 0.290 0.000 0.856 235 R HN 0.336 nan 8.270 nan 0.000 0.436 236 Y N 1.552 122.040 120.300 0.314 0.000 2.145 236 Y HA -0.206 4.379 4.550 0.059 0.000 0.286 236 Y C 2.057 177.909 175.900 -0.080 0.000 1.145 236 Y CA 1.477 59.614 58.100 0.061 0.000 1.148 236 Y CB -0.235 38.225 38.460 -0.001 0.000 0.981 236 Y HN -0.077 nan 8.280 nan 0.000 0.507 237 I N -1.104 119.520 120.570 0.091 0.000 2.151 237 I HA -0.368 3.843 4.170 0.070 0.000 0.243 237 I C 2.254 178.296 176.117 -0.125 0.000 1.080 237 I CA 1.491 62.796 61.300 0.009 0.000 1.339 237 I CB -0.585 37.489 38.000 0.123 0.000 1.039 237 I HN 0.108 nan 8.210 nan 0.000 0.409 238 V N 0.163 120.037 119.914 -0.066 0.000 2.255 238 V HA -0.358 3.804 4.120 0.070 0.000 0.247 238 V C 2.576 178.538 176.094 -0.220 0.000 1.051 238 V CA 2.095 64.338 62.300 -0.095 0.000 1.018 238 V CB -0.651 31.174 31.823 0.004 0.000 0.641 238 V HN 0.578 nan 8.190 nan 0.000 0.445 239 C N -0.507 118.675 119.300 -0.197 0.000 2.429 239 C HA -0.108 4.393 4.460 0.070 0.000 0.277 239 C C 2.917 177.627 174.990 -0.466 0.000 1.262 239 C CA 0.599 59.477 59.018 -0.235 0.000 1.733 239 C CB -1.209 26.452 27.740 -0.132 0.000 2.010 239 C HN 0.468 nan 8.230 nan 0.000 0.483 240 R N 1.119 121.196 120.500 -0.705 0.000 2.073 240 R HA -0.075 4.307 4.340 0.070 0.000 0.234 240 R C 2.384 178.293 176.300 -0.653 0.000 1.134 240 R CA 1.772 57.318 56.100 -0.923 0.000 0.952 240 R CB -1.187 28.084 30.300 -1.716 0.000 0.850 240 R HN 0.557 nan 8.270 nan 0.000 0.433 241 A N 0.797 123.357 122.820 -0.434 0.000 1.972 241 A HA -0.069 4.293 4.320 0.070 0.000 0.219 241 A C 2.107 179.517 177.584 -0.291 0.000 1.169 241 A CA 1.072 53.017 52.037 -0.154 0.000 0.635 241 A CB -0.326 18.646 19.000 -0.047 0.000 0.810 241 A HN 0.219 nan 8.150 nan 0.000 0.446 242 L N -1.229 119.702 121.223 -0.487 0.000 2.607 242 L HA 0.078 4.460 4.340 0.070 0.000 0.228 242 L C 0.257 176.724 176.870 -0.671 0.000 1.123 242 L CA 0.046 54.456 54.840 -0.717 0.000 0.890 242 L CB -0.196 41.066 42.059 -1.329 0.000 1.103 242 L HN 0.448 nan 8.230 nan 0.000 0.468 243 Q N -0.292 119.250 119.800 -0.429 0.000 2.468 243 Q HA -0.207 4.174 4.340 0.070 0.000 0.289 243 Q C -0.695 175.297 176.000 -0.012 0.000 1.299 243 Q CA 0.448 56.123 55.803 -0.214 0.000 0.838 243 Q CB -1.586 27.076 28.738 -0.127 0.000 1.195 243 Q HN 0.229 nan 8.270 nan 0.000 0.456 244 F N 0.941 120.801 119.950 -0.150 0.000 2.379 244 F HA 0.423 4.985 4.527 0.059 0.000 0.332 244 F C -1.392 174.323 175.800 -0.141 0.000 1.096 244 F CA -2.775 55.154 58.000 -0.118 0.000 1.105 244 F CB -0.097 38.844 39.000 -0.098 0.000 1.189 244 F HN -0.077 nan 8.300 nan 0.000 0.515 245 P HA 0.142 nan 4.420 nan 0.000 0.272 245 P C -2.355 174.927 177.300 -0.030 0.000 1.230 245 P CA -1.271 61.828 63.100 -0.003 0.000 0.788 245 P CB 0.577 32.276 31.700 -0.002 0.000 0.949 246 P HA -0.222 nan 4.420 nan 0.000 0.216 246 P C 1.094 178.358 177.300 -0.061 0.000 1.157 246 P CA 1.920 64.940 63.100 -0.134 0.000 0.880 246 P CB -0.230 31.417 31.700 -0.089 0.000 0.791 247 E N -0.983 119.251 120.200 0.058 0.000 2.338 247 E HA -0.026 4.366 4.350 0.070 0.000 0.197 247 E C 2.157 178.917 176.600 0.267 0.000 1.007 247 E CA 1.119 57.631 56.400 0.187 0.000 0.849 247 E CB -1.480 28.287 29.700 0.112 0.000 0.774 247 E HN 0.242 nan 8.360 nan 0.000 0.506 248 G N 1.467 110.377 108.800 0.183 0.000 2.470 248 G HA2 -0.223 3.779 3.960 0.070 0.000 0.220 248 G HA3 -0.223 3.779 3.960 0.070 0.000 0.220 248 G C 1.034 176.106 174.900 0.287 0.000 1.121 248 G CA 0.680 45.883 45.100 0.172 0.000 0.766 248 G HN 0.457 nan 8.290 nan 0.000 0.553 249 W N 0.912 122.236 121.300 0.040 0.000 2.374 249 W HA 0.074 4.767 4.660 0.055 0.000 0.288 249 W C 1.434 177.983 176.519 0.050 0.000 1.218 249 W CA 0.261 57.641 57.345 0.057 0.000 1.245 249 W CB -1.344 28.176 29.460 0.099 0.000 1.126 249 W HN 0.191 nan 8.180 nan 0.000 0.545 250 L N 1.095 122.276 121.223 -0.071 0.000 2.552 250 L HA 0.067 4.449 4.340 0.070 0.000 0.227 250 L C 2.516 179.350 176.870 -0.060 0.000 1.146 250 L CA 0.600 55.317 54.840 -0.205 0.000 0.858 250 L CB -0.489 41.426 42.059 -0.240 0.000 0.969 250 L HN -0.081 nan 8.230 nan 0.000 0.451 251 R N -0.136 120.373 120.500 0.015 0.000 2.299 251 R HA 0.147 4.529 4.340 0.070 0.000 0.197 251 R C 0.092 176.401 176.300 0.014 0.000 0.971 251 R CA 0.295 56.402 56.100 0.011 0.000 1.030 251 R CB 0.014 30.326 30.300 0.019 0.000 0.932 251 R HN 0.272 nan 8.270 nan 0.000 0.477 252 L N 0.376 121.616 121.223 0.028 0.000 2.309 252 L HA 0.332 4.713 4.340 0.070 0.000 0.282 252 L C 0.003 176.879 176.870 0.010 0.000 1.036 252 L CA -0.597 54.265 54.840 0.036 0.000 0.806 252 L CB 1.904 44.011 42.059 0.080 0.000 1.220 252 L HN -0.150 nan 8.230 nan 0.000 0.429 253 S N 3.985 119.690 115.700 0.008 0.000 2.552 253 S HA 0.698 5.210 4.470 0.070 0.000 0.314 253 S C -0.889 173.713 174.600 0.003 0.000 1.099 253 S CA -0.556 57.641 58.200 -0.005 0.000 1.070 253 S CB 0.679 63.872 63.200 -0.012 0.000 0.998 253 S HN 0.482 nan 8.310 nan 0.000 0.474 254 L N 4.807 126.030 121.223 0.000 0.000 2.319 254 L HA 0.517 4.898 4.340 0.070 0.000 0.281 254 L C -0.136 176.725 176.870 -0.015 0.000 1.005 254 L CA -1.041 53.802 54.840 0.004 0.000 0.828 254 L CB 1.564 43.632 42.059 0.014 0.000 1.227 254 L HN 0.577 nan 8.230 nan 0.000 0.415 255 N N 1.845 120.534 118.700 -0.019 0.000 2.415 255 N HA 0.065 4.847 4.740 0.070 0.000 0.248 255 N C -0.235 175.252 175.510 -0.039 0.000 1.271 255 N CA -0.094 52.937 53.050 -0.032 0.000 0.913 255 N CB 0.378 38.836 38.487 -0.048 0.000 1.129 255 N HN 0.515 nan 8.380 nan 0.000 0.444 256 N N -0.058 118.618 118.700 -0.041 0.000 2.412 256 N HA 0.154 4.936 4.740 0.070 0.000 0.258 256 N C 1.145 176.651 175.510 -0.007 0.000 1.236 256 N CA 0.973 53.996 53.050 -0.045 0.000 0.882 256 N CB 0.221 38.711 38.487 0.005 0.000 1.066 256 N HN 0.707 nan 8.380 nan 0.000 0.465 257 G N 0.804 109.609 108.800 0.007 0.000 2.168 257 G HA2 -0.343 3.659 3.960 0.070 0.000 0.263 257 G HA3 -0.343 3.659 3.960 0.070 0.000 0.263 257 G C 0.213 175.204 174.900 0.151 0.000 0.977 257 G CA 0.543 45.692 45.100 0.082 0.000 0.659 257 G HN 0.760 nan 8.290 nan 0.000 0.533 258 S N -0.624 115.132 115.700 0.094 0.000 2.593 258 S HA 0.679 5.191 4.470 0.070 0.000 0.269 258 S C 0.292 175.006 174.600 0.190 0.000 1.334 258 S CA -0.479 57.804 58.200 0.139 0.000 1.015 258 S CB 1.673 64.911 63.200 0.063 0.000 0.912 258 S HN 0.584 nan 8.310 nan 0.000 0.541 259 I N 1.636 122.362 120.570 0.259 0.000 2.378 259 I HA 0.338 4.550 4.170 0.070 0.000 0.291 259 I C -0.226 176.033 176.117 0.237 0.000 0.992 259 I CA -0.386 61.070 61.300 0.260 0.000 1.154 259 I CB 1.959 40.139 38.000 0.301 0.000 1.315 259 I HN 0.617 nan 8.210 nan 0.000 0.448 260 T N 4.262 118.948 114.554 0.220 0.000 2.824 260 T HA 0.314 4.706 4.350 0.070 0.000 0.282 260 T C -0.936 173.884 174.700 0.200 0.000 0.993 260 T CA -0.486 61.724 62.100 0.183 0.000 0.967 260 T CB 0.921 69.865 68.868 0.126 0.000 0.960 260 T HN 0.528 nan 8.240 nan 0.000 0.441 261 H N 3.664 122.743 119.070 0.016 0.000 2.646 261 H HA 0.603 5.193 4.556 0.056 0.000 0.328 261 H C -1.273 173.978 175.328 -0.128 0.000 0.998 261 H CA -0.894 55.063 56.048 -0.153 0.000 1.225 261 H CB 0.681 30.372 29.762 -0.118 0.000 1.457 261 H HN 0.386 nan 8.280 nan 0.000 0.505 262 L N 5.627 126.837 121.223 -0.022 0.000 2.334 262 L HA 0.425 4.807 4.340 0.070 0.000 0.276 262 L C -0.624 176.143 176.870 -0.172 0.000 1.014 262 L CA -1.141 53.620 54.840 -0.133 0.000 0.815 262 L CB 2.078 44.083 42.059 -0.090 0.000 1.268 262 L HN 0.389 nan 8.230 nan 0.000 0.428 263 V N 4.273 124.031 119.914 -0.260 0.000 2.417 263 V HA 0.448 4.610 4.120 0.070 0.000 0.291 263 V C -0.099 175.842 176.094 -0.255 0.000 1.024 263 V CA -0.362 61.746 62.300 -0.319 0.000 0.861 263 V CB 1.825 33.438 31.823 -0.349 0.000 0.985 263 V HN 0.484 nan 8.190 nan 0.000 0.436 264 I N 5.638 126.057 120.570 -0.252 0.000 2.354 264 I HA 0.501 4.712 4.170 0.070 0.000 0.286 264 I C 0.127 176.150 176.117 -0.156 0.000 1.007 264 I CA -0.730 60.437 61.300 -0.221 0.000 1.167 264 I CB 1.160 39.018 38.000 -0.237 0.000 1.320 264 I HN 0.459 nan 8.210 nan 0.000 0.458 265 R N 6.365 126.789 120.500 -0.127 0.000 2.615 265 R HA 0.287 4.669 4.340 0.070 0.000 0.270 265 R C -1.597 174.731 176.300 0.048 0.000 1.081 265 R CA -2.676 53.394 56.100 -0.050 0.000 1.154 265 R CB -0.083 30.189 30.300 -0.047 0.000 1.063 265 R HN 0.227 nan 8.270 nan 0.000 0.519 266 P HA -0.136 nan 4.420 nan 0.000 0.218 266 P C 0.525 177.929 177.300 0.173 0.000 1.148 266 P CA 1.338 64.513 63.100 0.125 0.000 0.822 266 P CB 0.137 31.865 31.700 0.047 0.000 0.784 267 N N -1.208 117.557 118.700 0.108 0.000 2.461 267 N HA 0.041 4.823 4.740 0.070 0.000 0.188 267 N C 1.242 176.829 175.510 0.128 0.000 1.134 267 N CA 0.916 54.026 53.050 0.099 0.000 0.878 267 N CB -0.967 37.542 38.487 0.037 0.000 0.972 267 N HN 0.207 nan 8.380 nan 0.000 0.456 268 G N 0.120 108.988 108.800 0.114 0.000 2.175 268 G HA2 -0.313 3.689 3.960 0.070 0.000 0.244 268 G HA3 -0.313 3.689 3.960 0.070 0.000 0.244 268 G C -0.080 174.711 174.900 -0.181 0.000 0.982 268 G CA -0.085 44.926 45.100 -0.149 0.000 0.641 268 G HN 0.480 nan 8.290 nan 0.000 0.527 269 R N -0.083 120.353 120.500 -0.107 0.000 2.570 269 R HA 0.426 4.808 4.340 0.070 0.000 0.277 269 R C -0.062 176.144 176.300 -0.156 0.000 1.039 269 R CA 0.237 56.271 56.100 -0.111 0.000 1.065 269 R CB 1.018 31.276 30.300 -0.072 0.000 0.964 269 R HN 0.127 nan 8.270 nan 0.000 0.428 270 V N 2.063 121.880 119.914 -0.162 0.000 2.540 270 V HA 0.599 4.760 4.120 0.070 0.000 0.302 270 V C -0.277 175.720 176.094 -0.162 0.000 1.035 270 V CA -0.879 61.310 62.300 -0.184 0.000 0.873 270 V CB 1.807 33.506 31.823 -0.207 0.000 0.992 270 V HN 0.910 nan 8.190 nan 0.000 0.428 271 A N 4.299 127.021 122.820 -0.162 0.000 2.342 271 A HA 0.870 5.232 4.320 0.070 0.000 0.323 271 A C -1.134 176.352 177.584 -0.164 0.000 1.125 271 A CA -0.591 51.361 52.037 -0.141 0.000 0.785 271 A CB 1.394 20.320 19.000 -0.123 0.000 1.221 271 A HN 0.831 nan 8.150 nan 0.000 0.463 272 L N 2.997 124.147 121.223 -0.121 0.000 2.262 272 L HA 0.483 4.865 4.340 0.070 0.000 0.288 272 L C 0.967 177.781 176.870 -0.093 0.000 1.035 272 L CA -0.051 54.727 54.840 -0.102 0.000 0.820 272 L CB 0.599 42.634 42.059 -0.040 0.000 1.204 272 L HN 0.791 nan 8.230 nan 0.000 0.424 273 R N 2.021 122.422 120.500 -0.165 0.000 2.128 273 R HA 0.243 4.624 4.340 0.070 0.000 0.211 273 R C 0.173 176.474 176.300 0.002 0.000 1.067 273 R CA 0.420 56.439 56.100 -0.135 0.000 1.010 273 R CB 0.161 30.247 30.300 -0.357 0.000 0.922 273 R HN 0.640 nan 8.270 nan 0.000 0.457 274 T N -0.047 114.537 114.554 0.051 0.000 2.889 274 T HA 0.539 4.931 4.350 0.070 0.000 0.315 274 T C -2.007 172.758 174.700 0.107 0.000 1.291 274 T CA -0.546 61.618 62.100 0.107 0.000 1.028 274 T CB 1.461 70.434 68.868 0.174 0.000 1.235 274 T HN 0.036 nan 8.240 nan 0.000 0.491 275 L N 3.129 124.409 121.223 0.096 0.000 2.409 275 L HA 0.687 5.069 4.340 0.070 0.000 0.272 275 L C 0.745 177.666 176.870 0.084 0.000 0.980 275 L CA 0.517 55.412 54.840 0.091 0.000 0.826 275 L CB 1.460 43.565 42.059 0.076 0.000 1.268 275 L HN 0.994 nan 8.230 nan 0.000 0.407 276 G N 2.340 111.194 108.800 0.090 0.000 2.273 276 G HA2 -0.278 3.724 3.960 0.070 0.000 0.280 276 G HA3 -0.278 3.724 3.960 0.070 0.000 0.280 276 G C -0.106 174.829 174.900 0.058 0.000 1.047 276 G CA 0.470 45.609 45.100 0.065 0.000 0.869 276 G HN 0.826 nan 8.290 nan 0.000 0.502 277 D N 0.708 121.174 120.400 0.111 0.000 2.358 277 D HA 0.415 5.096 4.640 0.070 0.000 0.258 277 D C 1.389 177.707 176.300 0.029 0.000 1.223 277 D CA 0.689 54.758 54.000 0.114 0.000 0.886 277 D CB 0.394 41.332 40.800 0.231 0.000 1.120 277 D HN 0.405 nan 8.370 nan 0.000 0.482 278 T N 0.224 114.650 114.554 -0.212 0.000 3.380 278 T HA 0.347 4.739 4.350 0.070 0.000 0.289 278 T C 1.438 175.732 174.700 -0.678 0.000 1.012 278 T CA -0.249 61.426 62.100 -0.709 0.000 0.944 278 T CB 0.437 69.036 68.868 -0.448 0.000 1.172 278 T HN 0.233 nan 8.240 nan 0.000 0.502 279 G N 1.677 110.263 108.800 -0.356 0.000 2.471 279 G HA2 -0.009 3.992 3.960 0.070 0.000 0.219 279 G HA3 -0.009 3.992 3.960 0.070 0.000 0.219 279 G C 0.949 175.775 174.900 -0.125 0.000 1.125 279 G CA 0.518 45.524 45.100 -0.157 0.000 0.775 279 G HN 0.730 nan 8.290 nan 0.000 0.548 280 F N -0.524 119.432 119.950 0.010 0.000 2.748 280 F HA 0.485 5.038 4.527 0.045 0.000 0.299 280 F C 1.006 176.803 175.800 -0.005 0.000 1.154 280 F CA -0.672 57.329 58.000 0.000 0.000 1.446 280 F CB -0.248 38.748 39.000 -0.007 0.000 1.112 280 F HN -0.107 nan 8.300 nan 0.000 0.584 281 M N 2.097 121.471 119.600 -0.377 0.000 2.264 281 M HA 0.383 4.904 4.480 0.070 0.000 0.352 281 M C -2.367 173.867 176.300 -0.111 0.000 1.173 281 M CA -1.881 53.306 55.300 -0.189 0.000 1.075 281 M CB 1.049 33.481 32.600 -0.280 0.000 1.621 281 M HN -0.267 nan 8.290 nan 0.000 0.457 282 P HA 0.065 nan 4.420 nan 0.000 0.266 282 P C -2.162 175.109 177.300 -0.049 0.000 1.195 282 P CA -0.776 62.304 63.100 -0.033 0.000 0.768 282 P CB -0.064 31.629 31.700 -0.011 0.000 0.838 283 P HA -0.214 nan 4.420 nan 0.000 0.216 283 P C 0.855 178.132 177.300 -0.038 0.000 1.150 283 P CA 1.597 64.670 63.100 -0.045 0.000 0.843 283 P CB -0.201 31.480 31.700 -0.032 0.000 0.787 284 D N -1.498 118.886 120.400 -0.027 0.000 2.363 284 D HA -0.108 4.574 4.640 0.070 0.000 0.226 284 D C 1.136 177.423 176.300 -0.021 0.000 1.020 284 D CA 0.837 54.825 54.000 -0.021 0.000 0.892 284 D CB -0.538 40.254 40.800 -0.013 0.000 0.900 284 D HN 0.079 nan 8.370 nan 0.000 0.531 285 K N 0.102 120.486 120.400 -0.028 0.000 2.374 285 K HA 0.248 4.610 4.320 0.070 0.000 0.196 285 K C 0.568 177.146 176.600 -0.036 0.000 1.023 285 K CA -0.288 55.984 56.287 -0.025 0.000 1.103 285 K CB 1.013 33.502 32.500 -0.018 0.000 0.848 285 K HN 0.306 nan 8.250 nan 0.000 0.528 286 I N 2.385 122.926 120.570 -0.049 0.000 2.395 286 I HA 0.035 4.247 4.170 0.070 0.000 0.289 286 I C 0.509 176.602 176.117 -0.041 0.000 1.023 286 I CA -0.054 61.211 61.300 -0.060 0.000 1.350 286 I CB 1.232 39.186 38.000 -0.077 0.000 1.409 286 I HN 0.010 nan 8.210 nan 0.000 0.507 287 T N 2.335 116.868 114.554 -0.035 0.000 2.883 287 T HA 0.496 4.888 4.350 0.070 0.000 0.301 287 T C 0.320 175.008 174.700 -0.021 0.000 1.158 287 T CA -0.948 61.138 62.100 -0.025 0.000 1.007 287 T CB 2.138 70.996 68.868 -0.017 0.000 1.186 287 T HN 0.551 nan 8.240 nan 0.000 0.499 288 R N 0.314 120.804 120.500 -0.017 0.000 2.335 288 R HA 0.381 4.762 4.340 0.070 0.000 0.210 288 R C 0.542 176.847 176.300 0.008 0.000 0.892 288 R CA 0.207 56.301 56.100 -0.010 0.000 1.048 288 R CB 0.478 30.769 30.300 -0.015 0.000 1.067 288 R HN 0.883 nan 8.270 nan 0.000 0.524 289 S N 0.000 115.702 115.700 0.004 0.000 2.498 289 S HA 0.000 4.512 4.470 0.070 0.000 0.327 289 S CA 0.000 58.205 58.200 0.009 0.000 1.107 289 S CB 0.000 63.200 63.200 0.000 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517