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 2ozr_1_B DATA FIRST_RESID 83 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPGD 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 83 Y HA 0.000 nan 4.550 nan 0.000 0.201 83 Y C 0.000 175.861 175.900 -0.065 0.000 1.272 83 Y CA 0.000 58.068 58.100 -0.053 0.000 1.940 83 Y CB 0.000 38.429 38.460 -0.052 0.000 1.050 84 N N 0.542 119.344 118.700 0.170 0.000 2.405 84 N HA 0.574 5.263 4.740 -0.086 0.000 0.274 84 N C -1.769 173.731 175.510 -0.018 0.000 1.170 84 N CA -0.550 52.523 53.050 0.038 0.000 0.848 84 N CB 3.159 41.603 38.487 -0.071 0.000 1.629 84 N HN 0.867 nan 8.380 nan 0.000 0.481 85 V N -1.204 118.699 119.914 -0.018 0.000 2.630 85 V HA 0.642 4.710 4.120 -0.086 0.000 0.305 85 V C -0.009 176.028 176.094 -0.096 0.000 1.046 85 V CA -0.788 61.457 62.300 -0.091 0.000 0.934 85 V CB 0.597 32.430 31.823 0.017 0.000 1.003 85 V HN 0.503 nan 8.190 nan 0.000 0.451 86 F N 4.122 124.083 119.950 0.019 0.000 2.607 86 F HA 0.321 4.796 4.527 -0.086 0.000 0.374 86 F C -0.962 174.835 175.800 -0.007 0.000 1.104 86 F CA -1.075 56.924 58.000 -0.001 0.000 1.296 86 F CB 0.133 39.125 39.000 -0.012 0.000 1.085 86 F HN 0.486 nan 8.300 nan 0.000 0.584 87 P HA -0.022 nan 4.420 nan 0.000 0.271 87 P C -0.190 177.144 177.300 0.056 0.000 1.233 87 P CA -0.163 62.985 63.100 0.081 0.000 0.795 87 P CB 0.591 32.320 31.700 0.048 0.000 0.936 88 R N -0.930 119.582 120.500 0.021 0.000 2.280 88 R HA 0.165 4.454 4.340 -0.086 0.000 0.195 88 R C 1.028 177.316 176.300 -0.019 0.000 0.935 88 R CA 0.414 56.518 56.100 0.007 0.000 1.033 88 R CB -1.077 29.225 30.300 0.003 0.000 0.964 88 R HN 0.642 nan 8.270 nan 0.000 0.489 89 T N -2.684 111.846 114.554 -0.039 0.000 2.883 89 T HA 0.486 4.785 4.350 -0.086 0.000 0.296 89 T C -0.634 174.014 174.700 -0.086 0.000 1.117 89 T CA -1.082 60.978 62.100 -0.066 0.000 1.006 89 T CB 1.369 70.185 68.868 -0.087 0.000 1.191 89 T HN -0.186 nan 8.240 nan 0.000 0.508 90 L N 2.772 123.930 121.223 -0.108 0.000 2.600 90 L HA 0.388 4.676 4.340 -0.086 0.000 0.278 90 L C 0.626 177.395 176.870 -0.167 0.000 1.139 90 L CA 0.615 55.365 54.840 -0.151 0.000 0.933 90 L CB -1.106 40.862 42.059 -0.152 0.000 1.266 90 L HN 0.819 nan 8.230 nan 0.000 0.471 91 K N 1.741 122.039 120.400 -0.170 0.000 2.508 91 K HA 0.450 4.719 4.320 -0.086 0.000 0.260 91 K C -1.486 175.093 176.600 -0.036 0.000 0.949 91 K CA -0.958 55.275 56.287 -0.090 0.000 0.834 91 K CB 1.024 33.433 32.500 -0.151 0.000 1.365 91 K HN 0.083 nan 8.250 nan 0.000 0.437 92 W N 1.975 123.454 121.300 0.298 0.000 2.304 92 W HA 0.123 4.730 4.660 -0.088 0.000 0.313 92 W C 0.842 177.474 176.519 0.189 0.000 1.323 92 W CA -0.316 57.146 57.345 0.195 0.000 1.223 92 W CB 1.345 30.867 29.460 0.103 0.000 1.237 92 W HN 0.728 nan 8.180 nan 0.000 0.535 93 S N 2.957 118.858 115.700 0.336 0.000 2.667 93 S HA 0.226 4.645 4.470 -0.086 0.000 0.251 93 S C -0.255 174.454 174.600 0.180 0.000 1.075 93 S CA -0.630 57.699 58.200 0.214 0.000 1.130 93 S CB -0.788 62.498 63.200 0.142 0.000 0.795 93 S HN 0.521 nan 8.310 nan 0.000 0.462 94 K N -0.994 119.519 120.400 0.189 0.000 2.610 94 K HA 0.365 4.634 4.320 -0.086 0.000 0.278 94 K C -0.444 176.140 176.600 -0.027 0.000 0.964 94 K CA -0.966 55.360 56.287 0.065 0.000 0.859 94 K CB 0.374 32.895 32.500 0.034 0.000 1.434 94 K HN -0.060 nan 8.250 nan 0.000 0.410 95 M N 0.355 119.896 119.600 -0.099 0.000 2.516 95 M HA 0.125 4.553 4.480 -0.086 0.000 0.259 95 M C -0.271 175.830 176.300 -0.332 0.000 1.146 95 M CA 0.333 55.508 55.300 -0.208 0.000 1.122 95 M CB -0.882 31.636 32.600 -0.135 0.000 1.341 95 M HN 0.516 nan 8.290 nan 0.000 0.478 96 N N 2.271 120.814 118.700 -0.262 0.000 2.402 96 N HA 0.361 5.050 4.740 -0.086 0.000 0.252 96 N C -0.797 174.491 175.510 -0.369 0.000 1.118 96 N CA 0.230 53.103 53.050 -0.295 0.000 0.945 96 N CB 0.850 39.226 38.487 -0.185 0.000 1.147 96 N HN 0.243 nan 8.380 nan 0.000 0.495 97 L N 1.199 122.109 121.223 -0.521 0.000 2.346 97 L HA 0.521 4.810 4.340 -0.086 0.000 0.274 97 L C 0.662 177.335 176.870 -0.328 0.000 1.007 97 L CA -0.853 53.666 54.840 -0.535 0.000 0.818 97 L CB 1.954 43.574 42.059 -0.733 0.000 1.284 97 L HN 0.391 nan 8.230 nan 0.000 0.424 98 T N -1.376 113.018 114.554 -0.267 0.000 2.918 98 T HA 0.692 4.990 4.350 -0.086 0.000 0.286 98 T C -0.782 173.841 174.700 -0.128 0.000 1.026 98 T CA -0.632 61.354 62.100 -0.189 0.000 1.031 98 T CB 1.712 70.469 68.868 -0.185 0.000 1.046 98 T HN 0.468 nan 8.240 nan 0.000 0.479 99 Y N -0.472 119.659 120.300 -0.282 0.000 2.576 99 Y HA 0.828 5.328 4.550 -0.083 0.000 0.346 99 Y C -0.612 175.188 175.900 -0.166 0.000 1.018 99 Y CA -1.628 56.318 58.100 -0.257 0.000 1.050 99 Y CB 1.747 39.968 38.460 -0.398 0.000 1.280 99 Y HN 0.979 nan 8.280 nan 0.000 0.474 100 R N 3.086 123.560 120.500 -0.042 0.000 2.574 100 R HA 0.591 4.880 4.340 -0.086 0.000 0.288 100 R C -1.872 174.446 176.300 0.030 0.000 1.004 100 R CA -0.790 55.259 56.100 -0.086 0.000 0.895 100 R CB 1.444 31.709 30.300 -0.058 0.000 1.191 100 R HN 0.960 nan 8.270 nan 0.000 0.444 101 I N 5.692 126.280 120.570 0.030 0.000 2.294 101 I HA 0.062 4.180 4.170 -0.086 0.000 0.295 101 I C 1.402 177.524 176.117 0.009 0.000 1.098 101 I CA -0.416 60.881 61.300 -0.004 0.000 1.277 101 I CB 1.374 39.345 38.000 -0.049 0.000 1.434 101 I HN 0.519 nan 8.210 nan 0.000 0.498 102 V N 5.811 125.748 119.914 0.037 0.000 2.295 102 V HA -0.206 3.863 4.120 -0.086 0.000 0.246 102 V C 0.756 176.938 176.094 0.146 0.000 1.049 102 V CA 1.778 64.132 62.300 0.089 0.000 1.024 102 V CB -0.947 30.927 31.823 0.085 0.000 0.648 102 V HN 1.019 nan 8.190 nan 0.000 0.447 103 N N -2.599 116.186 118.700 0.142 0.000 3.204 103 N HA 0.400 5.088 4.740 -0.086 0.000 0.285 103 N C -1.523 174.057 175.510 0.116 0.000 1.536 103 N CA -0.894 52.298 53.050 0.237 0.000 0.832 103 N CB 1.178 39.802 38.487 0.229 0.000 1.645 103 N HN 0.038 nan 8.380 nan 0.000 0.586 104 Y N -1.611 118.685 120.300 -0.008 0.000 2.524 104 Y HA 0.552 5.051 4.550 -0.086 0.000 0.347 104 Y C 0.299 175.811 175.900 -0.648 0.000 1.005 104 Y CA -0.852 57.016 58.100 -0.386 0.000 1.025 104 Y CB 2.374 40.526 38.460 -0.514 0.000 1.275 104 Y HN 0.643 nan 8.280 nan 0.000 0.460 105 T N 2.980 116.904 114.554 -1.050 0.000 2.913 105 T HA 0.183 4.482 4.350 -0.086 0.000 0.297 105 T C -1.781 172.750 174.700 -0.282 0.000 1.029 105 T CA -1.566 60.106 62.100 -0.713 0.000 1.104 105 T CB 0.691 69.073 68.868 -0.811 0.000 0.964 105 T HN 0.427 nan 8.240 nan 0.000 0.532 106 P HA 0.036 nan 4.420 nan 0.000 0.228 106 P C 0.685 177.953 177.300 -0.054 0.000 1.151 106 P CA 0.583 63.644 63.100 -0.064 0.000 0.770 106 P CB 0.193 31.879 31.700 -0.024 0.000 0.786 107 D N -1.372 118.996 120.400 -0.054 0.000 2.289 107 D HA 0.076 4.664 4.640 -0.086 0.000 0.207 107 D C 0.910 177.200 176.300 -0.017 0.000 0.966 107 D CA 1.004 54.998 54.000 -0.012 0.000 0.868 107 D CB 0.143 40.977 40.800 0.055 0.000 0.943 107 D HN 0.257 nan 8.370 nan 0.000 0.514 108 M N -0.818 118.751 119.600 -0.051 0.000 2.631 108 M HA 0.185 4.613 4.480 -0.086 0.000 0.288 108 M C -0.107 176.169 176.300 -0.041 0.000 1.260 108 M CA -0.781 54.495 55.300 -0.041 0.000 0.842 108 M CB 2.567 35.135 32.600 -0.053 0.000 1.743 108 M HN -0.276 nan 8.290 nan 0.000 0.461 109 T N -2.978 111.571 114.554 -0.009 0.000 2.900 109 T HA 0.156 4.454 4.350 -0.086 0.000 0.307 109 T C 0.983 175.708 174.700 0.042 0.000 1.065 109 T CA -0.105 62.012 62.100 0.028 0.000 1.105 109 T CB 0.420 69.308 68.868 0.033 0.000 0.979 109 T HN 0.655 nan 8.240 nan 0.000 0.544 110 H N 1.188 120.208 119.070 -0.083 0.000 2.394 110 H HA -0.161 4.344 4.556 -0.086 0.000 0.297 110 H C 2.643 177.997 175.328 0.044 0.000 1.113 110 H CA 2.162 58.139 56.048 -0.119 0.000 1.277 110 H CB -0.134 29.428 29.762 -0.334 0.000 1.370 110 H HN 0.870 nan 8.280 nan 0.000 0.506 111 S N 0.574 116.354 115.700 0.135 0.000 2.368 111 S HA -0.135 4.284 4.470 -0.086 0.000 0.224 111 S C 1.892 176.531 174.600 0.066 0.000 1.029 111 S CA 1.075 59.334 58.200 0.099 0.000 0.988 111 S CB -0.168 63.068 63.200 0.061 0.000 0.838 111 S HN 0.452 nan 8.310 nan 0.000 0.462 112 E N 0.565 120.785 120.200 0.032 0.000 2.118 112 E HA -0.079 4.219 4.350 -0.086 0.000 0.195 112 E C 2.103 178.665 176.600 -0.063 0.000 0.992 112 E CA 1.307 57.702 56.400 -0.010 0.000 0.804 112 E CB -0.271 29.419 29.700 -0.017 0.000 0.741 112 E HN 0.431 nan 8.360 nan 0.000 0.458 113 V N 1.110 120.988 119.914 -0.059 0.000 2.283 113 V HA -0.220 3.849 4.120 -0.086 0.000 0.243 113 V C 1.925 177.910 176.094 -0.182 0.000 1.039 113 V CA 1.808 63.978 62.300 -0.218 0.000 1.016 113 V CB -0.360 31.395 31.823 -0.113 0.000 0.650 113 V HN 0.202 nan 8.190 nan 0.000 0.449 114 E N -0.011 120.256 120.200 0.111 0.000 2.118 114 E HA -0.290 4.008 4.350 -0.086 0.000 0.195 114 E C 2.206 178.899 176.600 0.155 0.000 0.992 114 E CA 1.511 58.045 56.400 0.223 0.000 0.804 114 E CB -0.160 29.702 29.700 0.270 0.000 0.741 114 E HN 0.453 nan 8.360 nan 0.000 0.458 115 K N 0.474 120.916 120.400 0.070 0.000 2.057 115 K HA -0.125 4.144 4.320 -0.086 0.000 0.207 115 K C 2.023 178.623 176.600 -0.001 0.000 1.049 115 K CA 1.223 57.533 56.287 0.038 0.000 0.931 115 K CB -0.092 32.411 32.500 0.006 0.000 0.714 115 K HN 0.118 nan 8.250 nan 0.000 0.440 116 A N -0.032 122.738 122.820 -0.083 0.000 1.930 116 A HA -0.078 4.191 4.320 -0.086 0.000 0.217 116 A C 1.985 179.566 177.584 -0.005 0.000 1.175 116 A CA 1.154 53.128 52.037 -0.104 0.000 0.627 116 A CB -0.725 18.119 19.000 -0.260 0.000 0.815 116 A HN 0.364 nan 8.150 nan 0.000 0.443 117 F N -0.334 119.639 119.950 0.039 0.000 2.206 117 F HA -0.084 4.391 4.527 -0.088 0.000 0.298 117 F C 2.381 178.245 175.800 0.106 0.000 1.090 117 F CA 1.298 59.324 58.000 0.044 0.000 1.323 117 F CB 0.014 39.063 39.000 0.082 0.000 1.028 117 F HN 0.159 nan 8.300 nan 0.000 0.492 118 K N 1.194 121.797 120.400 0.337 0.000 2.057 118 K HA -0.225 4.044 4.320 -0.086 0.000 0.207 118 K C 2.125 178.844 176.600 0.197 0.000 1.049 118 K CA 1.420 57.884 56.287 0.295 0.000 0.931 118 K CB -0.101 32.540 32.500 0.235 0.000 0.714 118 K HN 0.039 nan 8.250 nan 0.000 0.440 119 K N -0.035 120.425 120.400 0.099 0.000 2.057 119 K HA -0.119 4.150 4.320 -0.086 0.000 0.207 119 K C 1.937 178.613 176.600 0.126 0.000 1.049 119 K CA 1.216 57.488 56.287 -0.025 0.000 0.931 119 K CB -0.167 32.110 32.500 -0.371 0.000 0.714 119 K HN 0.235 nan 8.250 nan 0.000 0.440 120 A N 0.331 123.308 122.820 0.262 0.000 1.940 120 A HA -0.138 4.130 4.320 -0.086 0.000 0.219 120 A C 1.930 179.556 177.584 0.071 0.000 1.176 120 A CA 1.336 53.458 52.037 0.142 0.000 0.631 120 A CB -0.751 18.250 19.000 0.000 0.000 0.814 120 A HN 0.383 nan 8.150 nan 0.000 0.446 121 F N -0.536 119.466 119.950 0.086 0.000 2.234 121 F HA -0.020 4.456 4.527 -0.085 0.000 0.296 121 F C 2.320 178.130 175.800 0.018 0.000 1.089 121 F CA 1.415 59.285 58.000 -0.217 0.000 1.343 121 F CB 0.019 38.589 39.000 -0.717 0.000 1.040 121 F HN 0.110 nan 8.300 nan 0.000 0.498 122 K N 0.521 121.065 120.400 0.239 0.000 2.097 122 K HA -0.153 4.116 4.320 -0.086 0.000 0.206 122 K C 1.990 178.671 176.600 0.135 0.000 1.049 122 K CA 1.068 57.474 56.287 0.198 0.000 0.933 122 K CB -0.270 32.306 32.500 0.127 0.000 0.717 122 K HN 0.045 nan 8.250 nan 0.000 0.442 123 V N 0.040 119.964 119.914 0.017 0.000 2.317 123 V HA -0.289 3.780 4.120 -0.086 0.000 0.251 123 V C 1.600 177.578 176.094 -0.195 0.000 1.065 123 V CA 2.194 64.391 62.300 -0.173 0.000 1.049 123 V CB -0.468 31.054 31.823 -0.502 0.000 0.651 123 V HN 0.480 nan 8.190 nan 0.000 0.450 124 W N -0.549 120.878 121.300 0.211 0.000 2.640 124 W HA 0.018 4.636 4.660 -0.070 0.000 0.271 124 W C 2.789 179.476 176.519 0.280 0.000 1.218 124 W CA 0.697 58.190 57.345 0.247 0.000 1.382 124 W CB -0.498 29.125 29.460 0.272 0.000 1.067 124 W HN 0.235 nan 8.180 nan 0.000 0.590 125 S N -0.311 115.719 115.700 0.550 0.000 2.447 125 S HA -0.166 4.252 4.470 -0.086 0.000 0.233 125 S C 1.289 176.034 174.600 0.241 0.000 1.006 125 S CA 1.488 59.923 58.200 0.391 0.000 0.957 125 S CB -0.428 63.032 63.200 0.433 0.000 0.773 125 S HN 0.043 nan 8.310 nan 0.000 0.507 126 D N 1.349 121.879 120.400 0.216 0.000 2.310 126 D HA -0.005 4.584 4.640 -0.086 0.000 0.212 126 D C 1.602 177.986 176.300 0.141 0.000 0.965 126 D CA 1.230 55.321 54.000 0.151 0.000 0.879 126 D CB 0.252 41.126 40.800 0.123 0.000 0.921 126 D HN 0.584 nan 8.370 nan 0.000 0.510 127 V N -2.942 117.078 119.914 0.176 0.000 3.253 127 V HA 0.354 4.423 4.120 -0.086 0.000 0.320 127 V C 0.395 176.603 176.094 0.190 0.000 1.442 127 V CA 0.113 62.514 62.300 0.168 0.000 1.097 127 V CB 0.106 32.031 31.823 0.170 0.000 1.008 127 V HN 0.036 nan 8.190 nan 0.000 0.463 128 T N -3.578 111.090 114.554 0.191 0.000 2.838 128 T HA 0.641 4.940 4.350 -0.086 0.000 0.292 128 T C -2.720 172.041 174.700 0.102 0.000 1.113 128 T CA -1.301 60.903 62.100 0.173 0.000 1.008 128 T CB 1.758 70.751 68.868 0.208 0.000 1.259 128 T HN -0.017 nan 8.240 nan 0.000 0.520 129 P HA 0.262 nan 4.420 nan 0.000 0.241 129 P C 0.287 177.543 177.300 -0.073 0.000 1.191 129 P CA -0.121 62.987 63.100 0.013 0.000 0.771 129 P CB -0.207 31.509 31.700 0.026 0.000 0.929 130 L N 0.373 121.515 121.223 -0.136 0.000 2.543 130 L HA -0.008 4.280 4.340 -0.086 0.000 0.285 130 L C 0.805 177.444 176.870 -0.384 0.000 1.236 130 L CA 0.482 55.106 54.840 -0.360 0.000 0.871 130 L CB -0.373 41.419 42.059 -0.444 0.000 1.121 130 L HN 0.003 nan 8.230 nan 0.000 0.501 131 N N 1.521 119.850 118.700 -0.618 0.000 2.352 131 N HA 0.496 5.185 4.740 -0.086 0.000 0.291 131 N C -1.546 173.563 175.510 -0.669 0.000 1.040 131 N CA -0.469 52.322 53.050 -0.432 0.000 0.864 131 N CB 1.020 39.358 38.487 -0.249 0.000 1.440 131 N HN 0.207 nan 8.380 nan 0.000 0.483 132 F N 1.312 121.187 119.950 -0.125 0.000 2.444 132 F HA 0.450 4.924 4.527 -0.087 0.000 0.342 132 F C 0.135 175.860 175.800 -0.126 0.000 1.121 132 F CA -0.467 57.411 58.000 -0.203 0.000 0.997 132 F CB 2.279 41.064 39.000 -0.359 0.000 1.130 132 F HN 0.226 nan 8.300 nan 0.000 0.454 133 T N 3.259 117.798 114.554 -0.024 0.000 2.792 133 T HA 0.366 4.664 4.350 -0.086 0.000 0.280 133 T C -0.304 174.188 174.700 -0.348 0.000 0.990 133 T CA -0.754 61.277 62.100 -0.116 0.000 0.960 133 T CB 1.216 70.009 68.868 -0.125 0.000 0.939 133 T HN 0.492 nan 8.240 nan 0.000 0.439 134 R N 3.506 123.711 120.500 -0.492 0.000 2.347 134 R HA 0.433 4.722 4.340 -0.086 0.000 0.304 134 R C -0.753 175.285 176.300 -0.438 0.000 1.072 134 R CA -0.337 55.232 56.100 -0.886 0.000 0.980 134 R CB 0.194 30.028 30.300 -0.776 0.000 0.986 134 R HN 0.573 nan 8.270 nan 0.000 0.448 135 L N 4.546 125.516 121.223 -0.422 0.000 2.307 135 L HA 0.272 4.561 4.340 -0.086 0.000 0.282 135 L C 1.145 177.920 176.870 -0.159 0.000 1.051 135 L CA -0.706 54.031 54.840 -0.172 0.000 0.804 135 L CB 1.710 43.694 42.059 -0.125 0.000 1.197 135 L HN 0.810 nan 8.230 nan 0.000 0.431 136 H N 0.100 119.134 119.070 -0.059 0.000 2.486 136 H HA 0.131 4.636 4.556 -0.085 0.000 0.287 136 H C -0.407 174.933 175.328 0.020 0.000 1.010 136 H CA 0.396 56.445 56.048 0.001 0.000 1.324 136 H CB 1.041 30.811 29.762 0.013 0.000 1.446 136 H HN 0.528 nan 8.280 nan 0.000 0.537 137 D N -1.211 119.260 120.400 0.118 0.000 2.661 137 D HA 0.411 5.000 4.640 -0.086 0.000 0.228 137 D C 0.197 176.520 176.300 0.039 0.000 1.183 137 D CA 0.630 54.674 54.000 0.074 0.000 0.844 137 D CB 2.248 43.090 40.800 0.071 0.000 1.555 137 D HN 0.456 nan 8.370 nan 0.000 0.453 138 G N 0.680 109.499 108.800 0.032 0.000 2.526 138 G HA2 -0.065 3.844 3.960 -0.086 0.000 0.250 138 G HA3 -0.065 3.844 3.960 -0.086 0.000 0.250 138 G C -0.848 174.059 174.900 0.013 0.000 1.289 138 G CA -0.366 44.746 45.100 0.019 0.000 0.947 138 G HN 0.570 nan 8.290 nan 0.000 0.517 139 I N 1.563 122.139 120.570 0.009 0.000 2.304 139 I HA 0.583 4.702 4.170 -0.086 0.000 0.291 139 I C 0.903 177.015 176.117 -0.008 0.000 1.018 139 I CA -0.227 61.079 61.300 0.009 0.000 1.260 139 I CB 1.072 39.086 38.000 0.022 0.000 1.390 139 I HN 0.942 nan 8.210 nan 0.000 0.475 140 A N 4.896 127.705 122.820 -0.018 0.000 2.281 140 A HA 0.379 4.648 4.320 -0.086 0.000 0.329 140 A C 0.741 178.309 177.584 -0.028 0.000 1.122 140 A CA -0.589 51.420 52.037 -0.048 0.000 0.850 140 A CB 0.721 19.677 19.000 -0.073 0.000 1.207 140 A HN 0.743 nan 8.150 nan 0.000 0.495 141 D N 0.038 120.388 120.400 -0.082 0.000 2.092 141 D HA -0.097 4.491 4.640 -0.086 0.000 0.193 141 D C 0.295 176.608 176.300 0.023 0.000 0.994 141 D CA 1.740 55.688 54.000 -0.087 0.000 0.828 141 D CB -0.068 40.449 40.800 -0.473 0.000 0.963 141 D HN 0.494 nan 8.370 nan 0.000 0.450 142 I N 2.067 122.623 120.570 -0.023 0.000 2.310 142 I HA 0.086 4.204 4.170 -0.086 0.000 0.287 142 I C -0.023 176.123 176.117 0.049 0.000 1.073 142 I CA -0.318 61.010 61.300 0.047 0.000 1.216 142 I CB 0.865 38.865 38.000 -0.000 0.000 1.415 142 I HN -0.245 nan 8.210 nan 0.000 0.480 143 M N 7.218 126.849 119.600 0.052 0.000 2.105 143 M HA 0.412 4.840 4.480 -0.086 0.000 0.350 143 M C -0.316 176.028 176.300 0.073 0.000 1.308 143 M CA -0.076 55.252 55.300 0.046 0.000 1.108 143 M CB 0.716 33.331 32.600 0.024 0.000 1.622 143 M HN 0.386 nan 8.290 nan 0.000 0.468 144 I N 3.108 123.705 120.570 0.045 0.000 2.336 144 I HA 0.388 4.507 4.170 -0.086 0.000 0.292 144 I C 0.240 176.373 176.117 0.027 0.000 0.991 144 I CA -0.258 61.045 61.300 0.005 0.000 1.227 144 I CB 1.540 39.397 38.000 -0.238 0.000 1.366 144 I HN 0.705 nan 8.210 nan 0.000 0.466 145 S N 4.889 120.637 115.700 0.079 0.000 2.588 145 S HA 0.695 5.113 4.470 -0.086 0.000 0.275 145 S C -1.008 173.553 174.600 -0.065 0.000 1.130 145 S CA -0.851 57.391 58.200 0.069 0.000 0.855 145 S CB 1.582 64.842 63.200 0.100 0.000 1.116 145 S HN 0.292 nan 8.310 nan 0.000 0.472 146 F N 0.553 120.554 119.950 0.085 0.000 2.436 146 F HA 0.790 5.265 4.527 -0.087 0.000 0.340 146 F C 1.007 176.847 175.800 0.067 0.000 1.113 146 F CA -0.016 58.030 58.000 0.076 0.000 1.022 146 F CB 2.219 41.233 39.000 0.023 0.000 1.128 146 F HN 1.063 nan 8.300 nan 0.000 0.466 147 G N 2.272 111.189 108.800 0.195 0.000 2.695 147 G HA2 0.738 4.646 3.960 -0.086 0.000 0.290 147 G HA3 0.738 4.646 3.960 -0.086 0.000 0.290 147 G C -1.756 173.251 174.900 0.179 0.000 1.410 147 G CA -0.887 44.306 45.100 0.155 0.000 0.844 147 G HN 0.746 nan 8.290 nan 0.000 0.478 148 I N -2.946 117.760 120.570 0.226 0.000 2.785 148 I HA 0.740 4.858 4.170 -0.086 0.000 0.302 148 I C 0.397 176.715 176.117 0.335 0.000 1.069 148 I CA -1.072 60.385 61.300 0.262 0.000 1.045 148 I CB 2.374 40.475 38.000 0.168 0.000 1.236 148 I HN 0.565 nan 8.210 nan 0.000 0.429 149 K N 1.558 122.178 120.400 0.366 0.000 1.824 149 K HA -0.213 4.055 4.320 -0.086 0.000 0.120 149 K C -0.158 176.650 176.600 0.347 0.000 1.268 149 K CA 1.448 57.916 56.287 0.301 0.000 0.420 149 K CB -1.312 31.302 32.500 0.189 0.000 0.586 149 K HN 0.837 nan 8.250 nan 0.000 0.907 150 E N 2.980 123.305 120.200 0.208 0.000 2.257 150 E HA 0.046 4.345 4.350 -0.086 0.000 0.278 150 E C 0.863 177.553 176.600 0.150 0.000 1.049 150 E CA 0.273 56.739 56.400 0.109 0.000 0.876 150 E CB 0.104 29.827 29.700 0.039 0.000 1.035 150 E HN 0.602 nan 8.360 nan 0.000 0.419 151 H N 1.366 120.454 119.070 0.029 0.000 2.885 151 H HA 0.296 4.801 4.556 -0.086 0.000 0.254 151 H C 0.703 176.027 175.328 -0.007 0.000 1.185 151 H CA 0.067 56.126 56.048 0.019 0.000 1.029 151 H CB 0.600 30.382 29.762 0.033 0.000 1.743 151 H HN 0.634 nan 8.280 nan 0.000 0.632 152 G N 1.549 110.224 108.800 -0.208 0.000 2.151 152 G HA2 -0.188 3.721 3.960 -0.086 0.000 0.156 152 G HA3 -0.188 3.721 3.960 -0.086 0.000 0.156 152 G C -0.765 174.108 174.900 -0.044 0.000 1.017 152 G CA 0.066 45.107 45.100 -0.097 0.000 0.686 152 G HN 0.771 nan 8.290 nan 0.000 0.503 153 D N -1.911 118.362 120.400 -0.212 0.000 2.921 153 D HA 0.555 5.144 4.640 -0.086 0.000 0.329 153 D C 0.283 176.332 176.300 -0.417 0.000 1.293 153 D CA -1.170 52.728 54.000 -0.169 0.000 0.964 153 D CB -0.126 40.917 40.800 0.406 0.000 1.435 153 D HN -0.060 nan 8.370 nan 0.000 0.548 154 F N -1.151 118.683 119.950 -0.194 0.000 2.664 154 F HA 0.260 4.735 4.527 -0.086 0.000 0.301 154 F C -0.084 175.198 175.800 -0.863 0.000 1.126 154 F CA -0.230 57.456 58.000 -0.524 0.000 1.373 154 F CB 0.078 38.717 39.000 -0.602 0.000 1.042 154 F HN 0.122 nan 8.300 nan 0.000 0.535 155 Y N 0.716 120.959 120.300 -0.096 0.000 2.562 155 Y HA 0.288 4.787 4.550 -0.084 0.000 0.363 155 Y C -2.410 173.419 175.900 -0.119 0.000 0.991 155 Y CA -3.440 54.551 58.100 -0.182 0.000 1.121 155 Y CB -0.461 37.675 38.460 -0.540 0.000 1.159 155 Y HN -0.128 nan 8.280 nan 0.000 0.651 156 P HA -0.060 nan 4.420 nan 0.000 0.266 156 P C -0.104 177.271 177.300 0.125 0.000 1.195 156 P CA 0.332 63.478 63.100 0.077 0.000 0.768 156 P CB 0.875 32.618 31.700 0.072 0.000 0.838 157 F N 1.814 121.981 119.950 0.360 0.000 2.408 157 F HA 0.125 4.601 4.527 -0.086 0.000 0.303 157 F C 1.605 177.487 175.800 0.137 0.000 1.268 157 F CA 0.519 58.640 58.000 0.201 0.000 1.218 157 F CB -0.067 38.995 39.000 0.103 0.000 1.283 157 F HN 0.330 nan 8.300 nan 0.000 0.545 158 D N -1.568 119.028 120.400 0.327 0.000 2.692 158 D HA 0.385 4.974 4.640 -0.086 0.000 0.290 158 D C 0.502 176.874 176.300 0.121 0.000 1.455 158 D CA 0.249 54.359 54.000 0.183 0.000 0.796 158 D CB 0.026 40.916 40.800 0.151 0.000 1.131 158 D HN 0.806 nan 8.370 nan 0.000 0.467 159 G N 0.903 109.774 108.800 0.118 0.000 2.632 159 G HA2 -0.187 3.721 3.960 -0.086 0.000 0.224 159 G HA3 -0.187 3.721 3.960 -0.086 0.000 0.224 159 G C -2.630 172.278 174.900 0.014 0.000 1.341 159 G CA -0.756 44.380 45.100 0.059 0.000 0.880 159 G HN 0.261 nan 8.290 nan 0.000 0.566 160 P HA 0.390 nan 4.420 nan 0.000 0.267 160 P C 0.733 178.018 177.300 -0.025 0.000 1.200 160 P CA 1.425 64.502 63.100 -0.039 0.000 0.772 160 P CB 1.066 32.745 31.700 -0.036 0.000 0.855 161 S N 1.551 117.234 115.700 -0.028 0.000 3.238 161 S HA -0.093 4.326 4.470 -0.086 0.000 0.635 161 S C 0.982 175.563 174.600 -0.033 0.000 2.771 161 S CA 1.965 60.164 58.200 -0.002 0.000 2.973 161 S CB -1.604 61.612 63.200 0.027 0.000 0.332 161 S HN 1.239 nan 8.310 nan 0.000 1.788 162 G N 0.155 108.943 108.800 -0.020 0.000 2.536 162 G HA2 -0.262 3.646 3.960 -0.086 0.000 0.280 162 G HA3 -0.262 3.646 3.960 -0.086 0.000 0.280 162 G C -0.016 174.865 174.900 -0.032 0.000 1.152 162 G CA 0.102 45.199 45.100 -0.005 0.000 0.970 162 G HN 1.660 nan 8.290 nan 0.000 0.549 163 L N 1.742 122.990 121.223 0.040 0.000 2.513 163 L HA 0.312 4.601 4.340 -0.086 0.000 0.272 163 L C 1.794 178.649 176.870 -0.024 0.000 1.187 163 L CA -0.209 54.683 54.840 0.086 0.000 0.895 163 L CB 0.378 42.610 42.059 0.287 0.000 1.147 163 L HN 0.494 nan 8.230 nan 0.000 0.483 164 L N 3.180 124.332 121.223 -0.119 0.000 2.357 164 L HA 0.472 4.761 4.340 -0.086 0.000 0.211 164 L C 0.730 177.509 176.870 -0.151 0.000 1.075 164 L CA 0.278 54.978 54.840 -0.234 0.000 0.830 164 L CB -0.053 41.777 42.059 -0.381 0.000 0.996 164 L HN 0.798 nan 8.230 nan 0.000 0.467 165 A N -0.384 122.385 122.820 -0.084 0.000 2.586 165 A HA 0.527 4.795 4.320 -0.086 0.000 0.296 165 A C -1.412 176.085 177.584 -0.144 0.000 1.040 165 A CA -0.711 51.170 52.037 -0.261 0.000 0.701 165 A CB 0.645 19.265 19.000 -0.634 0.000 1.277 165 A HN 0.312 nan 8.150 nan 0.000 0.413 166 H N -0.053 118.970 119.070 -0.079 0.000 2.928 166 H HA 0.905 5.409 4.556 -0.086 0.000 0.371 166 H C -0.534 174.552 175.328 -0.403 0.000 1.186 166 H CA -0.628 55.259 56.048 -0.269 0.000 1.134 166 H CB 1.999 31.529 29.762 -0.387 0.000 1.824 166 H HN 1.440 nan 8.280 nan 0.000 0.554 167 A N 1.900 124.572 122.820 -0.248 0.000 2.435 167 A HA 0.576 4.844 4.320 -0.086 0.000 0.304 167 A C -1.517 175.843 177.584 -0.374 0.000 1.064 167 A CA -0.760 51.145 52.037 -0.220 0.000 0.727 167 A CB 1.270 20.263 19.000 -0.011 0.000 1.284 167 A HN 0.454 nan 8.150 nan 0.000 0.415 168 F N 1.376 121.265 119.950 -0.102 0.000 2.375 168 F HA 0.493 4.969 4.527 -0.085 0.000 0.333 168 F C -1.880 173.886 175.800 -0.056 0.000 1.104 168 F CA -1.827 56.115 58.000 -0.098 0.000 1.149 168 F CB 0.710 39.689 39.000 -0.036 0.000 1.190 168 F HN 0.295 nan 8.300 nan 0.000 0.533 169 P HA 0.152 nan 4.420 nan 0.000 0.273 169 P C -2.632 174.612 177.300 -0.092 0.000 1.250 169 P CA -1.293 61.795 63.100 -0.019 0.000 0.793 169 P CB -0.108 31.547 31.700 -0.075 0.000 1.011 170 P HA 0.281 nan 4.420 nan 0.000 0.265 170 P C 0.158 177.023 177.300 -0.725 0.000 1.193 170 P CA 0.936 63.503 63.100 -0.889 0.000 0.765 170 P CB 0.084 31.004 31.700 -1.300 0.000 0.823 171 G N 2.934 111.262 108.800 -0.787 0.000 2.320 171 G HA2 0.394 4.303 3.960 -0.086 0.000 0.296 171 G HA3 0.394 4.303 3.960 -0.086 0.000 0.296 171 G C -3.311 171.495 174.900 -0.157 0.000 1.306 171 G CA -0.779 44.092 45.100 -0.381 0.000 0.836 171 G HN 0.314 nan 8.290 nan 0.000 0.517 172 P HA 0.238 nan 4.420 nan 0.000 0.276 172 P C 0.711 178.038 177.300 0.046 0.000 1.261 172 P CA 0.264 63.390 63.100 0.043 0.000 0.800 172 P CB 1.326 33.044 31.700 0.030 0.000 1.066 173 N N -0.249 118.502 118.700 0.084 0.000 1.742 173 N HA -0.341 4.347 4.740 -0.086 0.000 0.162 173 N C 1.081 176.674 175.510 0.138 0.000 0.678 173 N CA 1.324 54.443 53.050 0.114 0.000 1.210 173 N CB -1.560 36.973 38.487 0.077 0.000 1.358 173 N HN 0.458 nan 8.380 nan 0.000 0.440 174 Y N 1.014 121.185 120.300 -0.215 0.000 2.439 174 Y HA 0.096 4.594 4.550 -0.086 0.000 0.292 174 Y C 1.698 177.360 175.900 -0.396 0.000 1.130 174 Y CA 0.121 57.948 58.100 -0.456 0.000 1.254 174 Y CB -0.258 37.665 38.460 -0.895 0.000 1.000 174 Y HN 0.447 nan 8.280 nan 0.000 0.554 175 G N 0.135 108.913 108.800 -0.038 0.000 2.138 175 G HA2 0.223 4.131 3.960 -0.086 0.000 0.244 175 G HA3 0.223 4.131 3.960 -0.086 0.000 0.244 175 G C 1.112 176.147 174.900 0.225 0.000 1.166 175 G CA 0.496 45.630 45.100 0.056 0.000 0.902 175 G HN 0.627 nan 8.290 nan 0.000 0.460 176 G N 2.299 111.283 108.800 0.306 0.000 2.253 176 G HA2 -0.272 3.637 3.960 -0.086 0.000 0.251 176 G HA3 -0.272 3.637 3.960 -0.086 0.000 0.251 176 G C 0.280 175.362 174.900 0.303 0.000 0.998 176 G CA 0.404 45.767 45.100 0.439 0.000 0.621 176 G HN 0.832 nan 8.290 nan 0.000 0.524 177 D N 1.363 121.909 120.400 0.244 0.000 2.424 177 D HA 0.569 5.158 4.640 -0.086 0.000 0.244 177 D C 0.542 176.890 176.300 0.080 0.000 1.134 177 D CA 1.114 55.190 54.000 0.126 0.000 0.881 177 D CB 1.320 42.101 40.800 -0.033 0.000 1.191 177 D HN 0.818 nan 8.370 nan 0.000 0.445 178 A N 3.040 125.882 122.820 0.037 0.000 2.303 178 A HA 0.501 4.770 4.320 -0.086 0.000 0.320 178 A C -0.845 176.705 177.584 -0.057 0.000 1.192 178 A CA -0.611 51.388 52.037 -0.064 0.000 0.821 178 A CB 0.568 19.652 19.000 0.140 0.000 1.188 178 A HN 0.689 nan 8.150 nan 0.000 0.492 179 H N 0.709 119.636 119.070 -0.237 0.000 2.495 179 H HA 0.572 5.077 4.556 -0.085 0.000 0.348 179 H C -1.585 173.432 175.328 -0.518 0.000 1.113 179 H CA -0.458 55.474 56.048 -0.193 0.000 1.195 179 H CB 1.828 31.585 29.762 -0.009 0.000 1.521 179 H HN 0.583 nan 8.280 nan 0.000 0.509 180 F N 0.985 120.773 119.950 -0.270 0.000 2.482 180 F HA 0.107 4.581 4.527 -0.088 0.000 0.331 180 F C 0.192 175.690 175.800 -0.503 0.000 1.115 180 F CA -1.009 56.702 58.000 -0.482 0.000 0.955 180 F CB 1.437 39.862 39.000 -0.957 0.000 1.136 180 F HN 0.515 nan 8.300 nan 0.000 0.452 181 D N 2.175 122.135 120.400 -0.732 0.000 2.338 181 D HA 0.003 4.591 4.640 -0.086 0.000 0.255 181 D C 0.420 176.758 176.300 0.063 0.000 1.237 181 D CA 0.363 53.775 54.000 -0.980 0.000 0.883 181 D CB 0.649 40.670 40.800 -1.299 0.000 1.087 181 D HN 0.438 nan 8.370 nan 0.000 0.485 182 D N 2.365 122.856 120.400 0.152 0.000 2.328 182 D HA -0.038 4.550 4.640 -0.086 0.000 0.226 182 D C 0.345 176.722 176.300 0.129 0.000 1.066 182 D CA 0.084 54.283 54.000 0.331 0.000 0.861 182 D CB 0.319 41.308 40.800 0.314 0.000 0.912 182 D HN 0.421 nan 8.370 nan 0.000 0.521 183 D N 0.378 120.793 120.400 0.025 0.000 2.363 183 D HA -0.035 4.553 4.640 -0.086 0.000 0.226 183 D C 0.406 176.636 176.300 -0.116 0.000 1.020 183 D CA 0.460 54.445 54.000 -0.025 0.000 0.892 183 D CB 0.472 41.268 40.800 -0.007 0.000 0.900 183 D HN 0.255 nan 8.370 nan 0.000 0.531 184 E N 0.128 120.192 120.200 -0.228 0.000 2.314 184 E HA 0.209 4.507 4.350 -0.086 0.000 0.262 184 E C 0.031 176.322 176.600 -0.514 0.000 1.093 184 E CA -0.135 55.974 56.400 -0.485 0.000 0.908 184 E CB 0.696 29.787 29.700 -1.015 0.000 1.091 184 E HN -0.207 nan 8.360 nan 0.000 0.425 185 T N 1.814 116.084 114.554 -0.474 0.000 2.811 185 T HA 0.223 4.521 4.350 -0.086 0.000 0.309 185 T C -0.459 174.015 174.700 -0.377 0.000 1.005 185 T CA -0.410 61.490 62.100 -0.333 0.000 0.955 185 T CB -0.235 68.498 68.868 -0.225 0.000 0.970 185 T HN 0.186 nan 8.240 nan 0.000 0.496 186 W N 3.087 124.382 121.300 -0.008 0.000 2.287 186 W HA 0.452 5.059 4.660 -0.089 0.000 0.313 186 W C 0.996 177.491 176.519 -0.040 0.000 1.267 186 W CA -0.655 56.689 57.345 -0.002 0.000 1.201 186 W CB 0.781 30.244 29.460 0.004 0.000 1.196 186 W HN 0.552 nan 8.180 nan 0.000 0.536 187 T N -1.084 113.604 114.554 0.224 0.000 2.883 187 T HA 0.393 4.691 4.350 -0.086 0.000 0.296 187 T C -0.246 174.520 174.700 0.111 0.000 1.117 187 T CA -1.021 61.138 62.100 0.098 0.000 1.006 187 T CB 1.732 70.604 68.868 0.006 0.000 1.191 187 T HN 0.119 nan 8.240 nan 0.000 0.508 188 S N 1.230 116.969 115.700 0.065 0.000 2.519 188 S HA 0.539 4.957 4.470 -0.086 0.000 0.245 188 S C 0.284 174.932 174.600 0.080 0.000 1.152 188 S CA -0.154 58.090 58.200 0.073 0.000 1.175 188 S CB -1.075 62.146 63.200 0.035 0.000 0.829 188 S HN 0.995 nan 8.310 nan 0.000 0.472 189 S N -0.201 115.540 115.700 0.068 0.000 3.211 189 S HA 0.326 4.744 4.470 -0.086 0.000 0.320 189 S C 0.635 175.125 174.600 -0.185 0.000 1.225 189 S CA 0.146 58.358 58.200 0.021 0.000 1.044 189 S CB 0.514 63.701 63.200 -0.021 0.000 1.410 189 S HN 0.233 nan 8.310 nan 0.000 0.640 190 S N -0.302 115.173 115.700 -0.374 0.000 2.556 190 S HA 0.355 4.773 4.470 -0.086 0.000 0.216 190 S C 0.245 174.584 174.600 -0.434 0.000 0.970 190 S CA -0.448 57.258 58.200 -0.822 0.000 0.912 190 S CB -0.561 62.249 63.200 -0.650 0.000 0.790 190 S HN 0.570 nan 8.310 nan 0.000 0.504 191 K N 1.239 121.478 120.400 -0.268 0.000 2.126 191 K HA 0.527 4.796 4.320 -0.086 0.000 0.257 191 K C 1.390 177.826 176.600 -0.272 0.000 1.007 191 K CA 0.103 56.255 56.287 -0.225 0.000 0.928 191 K CB 0.441 32.849 32.500 -0.153 0.000 1.013 191 K HN 0.243 nan 8.250 nan 0.000 0.473 192 G N 1.097 109.689 108.800 -0.346 0.000 2.684 192 G HA2 -0.323 3.585 3.960 -0.086 0.000 0.332 192 G HA3 -0.323 3.585 3.960 -0.086 0.000 0.332 192 G C -0.714 173.728 174.900 -0.762 0.000 1.306 192 G CA 0.456 45.242 45.100 -0.524 0.000 1.002 192 G HN 0.594 nan 8.290 nan 0.000 0.545 193 Y N 0.781 120.854 120.300 -0.377 0.000 2.376 193 Y HA 0.463 4.960 4.550 -0.089 0.000 0.340 193 Y C 0.598 176.531 175.900 0.056 0.000 0.965 193 Y CA -0.752 57.128 58.100 -0.368 0.000 1.078 193 Y CB 1.596 39.627 38.460 -0.715 0.000 1.193 193 Y HN 0.558 nan 8.280 nan 0.000 0.452 194 N N 3.687 122.639 118.700 0.420 0.000 2.431 194 N HA -0.038 4.650 4.740 -0.086 0.000 0.265 194 N C 0.689 176.476 175.510 0.461 0.000 1.184 194 N CA 0.040 53.351 53.050 0.435 0.000 0.943 194 N CB 0.935 39.740 38.487 0.530 0.000 1.080 194 N HN 0.813 nan 8.380 nan 0.000 0.477 195 L N 6.750 128.179 121.223 0.345 0.000 1.989 195 L HA -0.126 4.162 4.340 -0.086 0.000 0.211 195 L C 2.020 178.849 176.870 -0.069 0.000 1.071 195 L CA 1.770 56.633 54.840 0.038 0.000 0.749 195 L CB -1.085 40.824 42.059 -0.251 0.000 0.890 195 L HN 0.708 nan 8.230 nan 0.000 0.431 196 F N -0.887 118.993 119.950 -0.117 0.000 2.120 196 F HA -0.302 4.167 4.527 -0.097 0.000 0.300 196 F C 2.087 177.812 175.800 -0.126 0.000 1.095 196 F CA 1.901 59.805 58.000 -0.160 0.000 1.249 196 F CB -0.377 38.529 39.000 -0.156 0.000 0.995 196 F HN 0.175 nan 8.300 nan 0.000 0.480 197 L N 0.279 121.205 121.223 -0.495 0.000 2.027 197 L HA -0.133 4.156 4.340 -0.086 0.000 0.206 197 L C 2.317 179.059 176.870 -0.213 0.000 1.074 197 L CA 1.491 56.015 54.840 -0.527 0.000 0.745 197 L CB -0.841 41.218 42.059 0.000 0.000 0.898 197 L HN 0.143 nan 8.230 nan 0.000 0.433 198 V N -0.576 119.379 119.914 0.067 0.000 2.379 198 V HA -0.220 3.849 4.120 -0.086 0.000 0.245 198 V C 2.705 178.805 176.094 0.011 0.000 1.044 198 V CA 1.339 63.728 62.300 0.149 0.000 1.036 198 V CB -1.284 30.761 31.823 0.370 0.000 0.664 198 V HN 0.529 nan 8.190 nan 0.000 0.453 199 A N 0.467 123.234 122.820 -0.088 0.000 1.873 199 A HA -0.216 4.052 4.320 -0.086 0.000 0.218 199 A C 2.467 179.553 177.584 -0.830 0.000 1.193 199 A CA 2.520 54.278 52.037 -0.465 0.000 0.629 199 A CB -1.011 17.771 19.000 -0.363 0.000 0.826 199 A HN 0.583 nan 8.150 nan 0.000 0.447 200 A N -1.039 121.457 122.820 -0.541 0.000 1.883 200 A HA -0.224 4.045 4.320 -0.086 0.000 0.217 200 A C 2.020 179.663 177.584 0.098 0.000 1.186 200 A CA 2.260 54.139 52.037 -0.263 0.000 0.624 200 A CB -1.021 17.596 19.000 -0.639 0.000 0.822 200 A HN 0.848 nan 8.150 nan 0.000 0.444 201 H N -0.389 118.619 119.070 -0.103 0.000 2.290 201 H HA -0.126 4.376 4.556 -0.090 0.000 0.298 201 H C 1.980 177.231 175.328 -0.128 0.000 1.087 201 H CA 2.005 58.046 56.048 -0.012 0.000 1.291 201 H CB 0.061 29.823 29.762 -0.000 0.000 1.369 201 H HN 0.397 nan 8.280 nan 0.000 0.492 202 E N 0.195 120.372 120.200 -0.039 0.000 2.150 202 E HA -0.147 4.152 4.350 -0.086 0.000 0.193 202 E C 2.231 178.799 176.600 -0.054 0.000 0.985 202 E CA 0.899 57.251 56.400 -0.081 0.000 0.814 202 E CB -0.350 29.201 29.700 -0.249 0.000 0.752 202 E HN 0.639 nan 8.360 nan 0.000 0.466 203 F N 0.502 120.379 119.950 -0.121 0.000 2.365 203 F HA -0.033 4.443 4.527 -0.086 0.000 0.300 203 F C 2.409 177.953 175.800 -0.426 0.000 1.090 203 F CA 0.168 58.038 58.000 -0.216 0.000 1.408 203 F CB -0.253 38.543 39.000 -0.340 0.000 1.060 203 F HN 0.107 nan 8.300 nan 0.000 0.534 204 G N 0.216 108.788 108.800 -0.381 0.000 2.446 204 G HA2 -0.258 3.651 3.960 -0.086 0.000 0.217 204 G HA3 -0.258 3.651 3.960 -0.086 0.000 0.217 204 G C 1.330 175.932 174.900 -0.496 0.000 1.168 204 G CA 0.870 45.470 45.100 -0.834 0.000 0.771 204 G HN 0.316 nan 8.290 nan 0.000 0.551 205 H N 0.827 119.738 119.070 -0.265 0.000 2.352 205 H HA -0.035 4.472 4.556 -0.082 0.000 0.299 205 H C 2.992 178.273 175.328 -0.077 0.000 1.097 205 H CA 1.427 57.357 56.048 -0.197 0.000 1.311 205 H CB -0.598 29.037 29.762 -0.212 0.000 1.377 205 H HN 0.280 nan 8.280 nan 0.000 0.504 206 S N 0.262 116.043 115.700 0.136 0.000 2.419 206 S HA -0.049 4.370 4.470 -0.086 0.000 0.233 206 S C 2.146 176.969 174.600 0.373 0.000 1.016 206 S CA 0.695 59.046 58.200 0.253 0.000 0.974 206 S CB -0.039 63.335 63.200 0.291 0.000 0.786 206 S HN 0.279 nan 8.310 nan 0.000 0.492 207 L N -0.543 120.805 121.223 0.207 0.000 2.616 207 L HA 0.349 4.637 4.340 -0.086 0.000 0.229 207 L C 1.471 178.478 176.870 0.229 0.000 1.110 207 L CA 0.369 55.410 54.840 0.335 0.000 0.884 207 L CB 0.271 42.411 42.059 0.134 0.000 1.115 207 L HN 0.429 nan 8.230 nan 0.000 0.481 208 G N 0.273 109.096 108.800 0.038 0.000 2.164 208 G HA2 -0.153 3.755 3.960 -0.086 0.000 0.154 208 G HA3 -0.153 3.755 3.960 -0.086 0.000 0.154 208 G C -0.080 174.779 174.900 -0.068 0.000 1.014 208 G CA -0.666 44.416 45.100 -0.031 0.000 0.683 208 G HN 0.073 nan 8.290 nan 0.000 0.500 209 L N 0.931 122.088 121.223 -0.110 0.000 2.334 209 L HA 0.553 4.842 4.340 -0.086 0.000 0.277 209 L C 0.432 177.271 176.870 -0.052 0.000 1.075 209 L CA -0.744 54.025 54.840 -0.118 0.000 0.804 209 L CB 1.146 43.083 42.059 -0.203 0.000 1.174 209 L HN 0.102 nan 8.230 nan 0.000 0.438 210 D N -0.143 120.236 120.400 -0.035 0.000 2.539 210 D HA 0.213 4.802 4.640 -0.086 0.000 0.276 210 D C -0.376 175.909 176.300 -0.025 0.000 1.206 210 D CA -0.479 53.504 54.000 -0.029 0.000 1.081 210 D CB 0.646 41.426 40.800 -0.033 0.000 1.142 210 D HN 0.372 nan 8.370 nan 0.000 0.595 211 H N -0.549 118.600 119.070 0.131 0.000 2.732 211 H HA 0.231 4.734 4.556 -0.088 0.000 0.351 211 H C 0.229 175.615 175.328 0.097 0.000 1.090 211 H CA 0.077 56.192 56.048 0.112 0.000 1.431 211 H CB 0.835 30.648 29.762 0.085 0.000 1.447 211 H HN -0.013 nan 8.280 nan 0.000 0.582 212 S N 1.022 116.894 115.700 0.287 0.000 2.652 212 S HA 0.119 4.538 4.470 -0.086 0.000 0.270 212 S C 0.883 175.660 174.600 0.295 0.000 1.243 212 S CA -0.768 57.579 58.200 0.246 0.000 0.999 212 S CB 0.661 64.010 63.200 0.248 0.000 0.973 212 S HN 0.703 nan 8.310 nan 0.000 0.544 213 K N 0.736 121.280 120.400 0.240 0.000 2.358 213 K HA 0.152 4.420 4.320 -0.086 0.000 0.197 213 K C -0.369 176.370 176.600 0.232 0.000 1.025 213 K CA -0.114 56.328 56.287 0.259 0.000 1.104 213 K CB 0.223 32.816 32.500 0.154 0.000 0.855 213 K HN 0.488 nan 8.250 nan 0.000 0.531 214 D N 2.196 122.707 120.400 0.185 0.000 2.316 214 D HA 0.049 4.637 4.640 -0.086 0.000 0.245 214 D C -1.600 174.597 176.300 -0.172 0.000 1.171 214 D CA -2.118 51.899 54.000 0.029 0.000 0.856 214 D CB 1.577 42.398 40.800 0.035 0.000 1.090 214 D HN -0.050 nan 8.370 nan 0.000 0.476 215 P HA -0.023 nan 4.420 nan 0.000 0.226 215 P C 0.990 177.886 177.300 -0.673 0.000 1.153 215 P CA 0.476 62.836 63.100 -1.233 0.000 0.777 215 P CB 0.370 31.611 31.700 -0.766 0.000 0.794 216 G N -0.653 107.960 108.800 -0.311 0.000 3.088 216 G HA2 0.333 4.241 3.960 -0.086 0.000 0.217 216 G HA3 0.333 4.241 3.960 -0.086 0.000 0.217 216 G C 0.619 175.474 174.900 -0.076 0.000 1.159 216 G CA 0.181 45.180 45.100 -0.168 0.000 0.760 216 G HN 0.431 nan 8.290 nan 0.000 0.550 217 A N 0.081 122.893 122.820 -0.013 0.000 2.340 217 A HA 0.543 4.812 4.320 -0.086 0.000 0.268 217 A C 1.320 179.010 177.584 0.177 0.000 1.100 217 A CA -0.544 51.549 52.037 0.094 0.000 0.803 217 A CB 0.804 19.895 19.000 0.153 0.000 1.043 217 A HN 0.273 nan 8.150 nan 0.000 0.488 218 L N 1.809 123.140 121.223 0.181 0.000 2.079 218 L HA -0.114 4.175 4.340 -0.086 0.000 0.210 218 L C 1.760 178.861 176.870 0.385 0.000 1.081 218 L CA 1.949 56.943 54.840 0.257 0.000 0.752 218 L CB -0.365 41.831 42.059 0.229 0.000 0.896 218 L HN 0.673 nan 8.230 nan 0.000 0.433 219 M N -0.948 118.832 119.600 0.300 0.000 2.628 219 M HA 0.045 4.474 4.480 -0.086 0.000 0.232 219 M C 0.174 176.740 176.300 0.443 0.000 1.128 219 M CA -0.384 55.050 55.300 0.223 0.000 1.040 219 M CB -1.528 31.115 32.600 0.071 0.000 1.608 219 M HN 0.098 nan 8.290 nan 0.000 0.507 220 F N 2.815 122.926 119.950 0.268 0.000 2.572 220 F HA 0.123 4.605 4.527 -0.074 0.000 0.370 220 F C -1.407 174.506 175.800 0.188 0.000 1.103 220 F CA -1.695 56.417 58.000 0.188 0.000 1.286 220 F CB 0.548 39.606 39.000 0.098 0.000 1.105 220 F HN 0.014 nan 8.300 nan 0.000 0.583 221 P HA -0.091 nan 4.420 nan 0.000 0.219 221 P C -0.317 176.722 177.300 -0.436 0.000 1.146 221 P CA 1.505 64.142 63.100 -0.772 0.000 0.808 221 P CB 0.075 31.174 31.700 -1.003 0.000 0.779 222 I N -1.874 118.465 120.570 -0.385 0.000 2.354 222 I HA 0.187 4.305 4.170 -0.086 0.000 0.292 222 I C 0.197 176.382 176.117 0.112 0.000 0.989 222 I CA -1.349 59.895 61.300 -0.094 0.000 1.188 222 I CB 0.777 38.761 38.000 -0.028 0.000 1.342 222 I HN -0.173 nan 8.210 nan 0.000 0.457 223 Y N 5.892 126.188 120.300 -0.008 0.000 2.712 223 Y HA 0.146 4.652 4.550 -0.074 0.000 0.333 223 Y C -0.134 175.857 175.900 0.151 0.000 1.225 223 Y CA 0.659 58.799 58.100 0.066 0.000 1.499 223 Y CB 0.465 38.984 38.460 0.098 0.000 1.288 223 Y HN 0.577 nan 8.280 nan 0.000 0.575 224 T N 6.669 120.996 114.554 -0.378 0.000 3.237 224 T HA 0.145 4.444 4.350 -0.086 0.000 0.319 224 T C -1.952 172.516 174.700 -0.386 0.000 1.037 224 T CA -0.581 61.383 62.100 -0.227 0.000 1.048 224 T CB 0.315 69.162 68.868 -0.035 0.000 1.081 224 T HN 0.519 nan 8.240 nan 0.000 0.455 225 Y N 3.113 123.199 120.300 -0.356 0.000 2.342 225 Y HA 0.454 4.962 4.550 -0.069 0.000 0.338 225 Y C 1.075 176.938 175.900 -0.061 0.000 0.965 225 Y CA -0.550 57.435 58.100 -0.190 0.000 1.159 225 Y CB 1.170 39.603 38.460 -0.044 0.000 1.157 225 Y HN 0.718 nan 8.280 nan 0.000 0.486 226 T N 2.497 116.878 114.554 -0.288 0.000 3.242 226 T HA 0.532 4.831 4.350 -0.086 0.000 0.253 226 T C 0.433 175.039 174.700 -0.157 0.000 0.946 226 T CA 0.044 62.052 62.100 -0.153 0.000 0.944 226 T CB -0.840 67.942 68.868 -0.142 0.000 1.122 226 T HN 1.275 nan 8.240 nan 0.000 0.546 227 G N 1.602 110.330 108.800 -0.119 0.000 2.778 227 G HA2 -0.137 3.771 3.960 -0.086 0.000 0.686 227 G HA3 -0.137 3.771 3.960 -0.086 0.000 0.686 227 G C -0.549 174.257 174.900 -0.157 0.000 1.309 227 G CA -0.640 44.456 45.100 -0.007 0.000 0.904 227 G HN 0.787 nan 8.290 nan 0.000 0.593 228 K N 0.729 121.148 120.400 0.030 0.000 2.378 228 K HA 0.598 4.867 4.320 -0.086 0.000 0.288 228 K C 0.680 177.292 176.600 0.020 0.000 1.057 228 K CA 0.578 56.885 56.287 0.033 0.000 0.971 228 K CB 0.154 32.759 32.500 0.176 0.000 0.975 228 K HN 1.409 nan 8.250 nan 0.000 0.475 229 S N 2.399 118.101 115.700 0.003 0.000 2.705 229 S HA 0.260 4.679 4.470 -0.086 0.000 0.280 229 S C -0.870 173.769 174.600 0.065 0.000 1.174 229 S CA -1.066 57.152 58.200 0.030 0.000 0.823 229 S CB 0.290 63.492 63.200 0.002 0.000 1.162 229 S HN 0.723 nan 8.310 nan 0.000 0.487 230 H N 0.258 119.324 119.070 -0.006 0.000 3.034 230 H HA 0.118 4.615 4.556 -0.098 0.000 0.324 230 H C -1.123 174.220 175.328 0.026 0.000 1.015 230 H CA 0.462 56.516 56.048 0.009 0.000 1.429 230 H CB 0.108 29.865 29.762 -0.008 0.000 1.429 230 H HN 0.537 nan 8.280 nan 0.000 0.585 231 F N 6.530 126.184 119.950 -0.492 0.000 2.444 231 F HA 0.183 4.701 4.527 -0.015 0.000 0.360 231 F C -0.437 175.204 175.800 -0.265 0.000 1.106 231 F CA -0.373 57.462 58.000 -0.274 0.000 1.170 231 F CB 0.265 39.187 39.000 -0.130 0.000 1.113 231 F HN 0.433 nan 8.300 nan 0.000 0.521 232 M N 8.249 127.495 119.600 -0.591 0.000 2.093 232 M HA 0.192 4.620 4.480 -0.086 0.000 0.297 232 M C -1.088 174.871 176.300 -0.569 0.000 0.938 232 M CA -1.064 54.022 55.300 -0.357 0.000 0.920 232 M CB 1.565 34.077 32.600 -0.145 0.000 1.517 232 M HN 0.478 nan 8.290 nan 0.000 0.427 233 L N 7.242 128.263 121.223 -0.336 0.000 2.559 233 L HA 0.173 4.462 4.340 -0.086 0.000 0.274 233 L C -2.061 174.702 176.870 -0.178 0.000 1.205 233 L CA -0.228 54.473 54.840 -0.231 0.000 0.907 233 L CB -0.079 41.928 42.059 -0.087 0.000 1.153 233 L HN 0.389 nan 8.230 nan 0.000 0.490 234 P HA 0.010 nan 4.420 nan 0.000 0.268 234 P C -0.025 177.263 177.300 -0.019 0.000 1.208 234 P CA -0.033 63.015 63.100 -0.087 0.000 0.777 234 P CB 0.523 32.187 31.700 -0.060 0.000 0.875 235 D N 0.600 120.994 120.400 -0.010 0.000 2.144 235 D HA -0.198 4.390 4.640 -0.086 0.000 0.199 235 D C 1.377 177.705 176.300 0.048 0.000 0.984 235 D CA 1.445 55.456 54.000 0.018 0.000 0.834 235 D CB -0.377 40.428 40.800 0.009 0.000 0.955 235 D HN 0.436 nan 8.370 nan 0.000 0.465 236 D N -0.439 119.990 120.400 0.049 0.000 2.123 236 D HA -0.160 4.429 4.640 -0.086 0.000 0.196 236 D C 1.425 177.794 176.300 0.116 0.000 0.992 236 D CA 1.398 55.443 54.000 0.073 0.000 0.833 236 D CB 0.014 40.856 40.800 0.070 0.000 0.954 236 D HN 0.217 nan 8.370 nan 0.000 0.455 237 D N -0.338 120.146 120.400 0.140 0.000 2.123 237 D HA -0.096 4.492 4.640 -0.086 0.000 0.200 237 D C 2.369 178.839 176.300 0.283 0.000 0.976 237 D CA 0.536 54.683 54.000 0.245 0.000 0.831 237 D CB -0.179 40.773 40.800 0.255 0.000 0.974 237 D HN 0.183 nan 8.370 nan 0.000 0.469 238 V N 1.661 121.684 119.914 0.181 0.000 2.282 238 V HA -0.293 3.776 4.120 -0.086 0.000 0.249 238 V C 2.580 178.776 176.094 0.170 0.000 1.057 238 V CA 1.740 64.145 62.300 0.176 0.000 1.032 238 V CB -0.598 31.287 31.823 0.104 0.000 0.645 238 V HN 0.203 nan 8.190 nan 0.000 0.447 239 Q N -0.251 119.626 119.800 0.128 0.000 2.079 239 Q HA -0.126 4.162 4.340 -0.086 0.000 0.200 239 Q C 2.428 178.492 176.000 0.106 0.000 0.974 239 Q CA 1.644 57.509 55.803 0.102 0.000 0.840 239 Q CB -0.558 28.225 28.738 0.076 0.000 0.898 239 Q HN 0.739 nan 8.270 nan 0.000 0.430 240 G N 1.191 110.066 108.800 0.124 0.000 2.459 240 G HA2 -0.279 3.629 3.960 -0.086 0.000 0.217 240 G HA3 -0.279 3.629 3.960 -0.086 0.000 0.217 240 G C 1.364 176.327 174.900 0.106 0.000 1.183 240 G CA 0.751 45.912 45.100 0.102 0.000 0.776 240 G HN 0.281 nan 8.290 nan 0.000 0.552 241 I N 0.421 121.114 120.570 0.206 0.000 2.394 241 I HA -0.058 4.061 4.170 -0.086 0.000 0.251 241 I C 2.770 179.031 176.117 0.239 0.000 1.136 241 I CA 1.146 62.599 61.300 0.254 0.000 1.425 241 I CB -0.106 38.166 38.000 0.453 0.000 1.079 241 I HN 0.230 nan 8.210 nan 0.000 0.425 242 Q N -0.628 119.288 119.800 0.194 0.000 2.245 242 Q HA -0.114 4.174 4.340 -0.086 0.000 0.201 242 Q C 2.209 178.256 176.000 0.079 0.000 0.955 242 Q CA 1.435 57.329 55.803 0.153 0.000 0.870 242 Q CB -0.134 28.685 28.738 0.136 0.000 0.945 242 Q HN 0.647 nan 8.270 nan 0.000 0.461 243 S N -0.361 115.366 115.700 0.044 0.000 2.555 243 S HA -0.025 4.394 4.470 -0.086 0.000 0.230 243 S C 1.613 176.169 174.600 -0.074 0.000 0.978 243 S CA 0.549 58.747 58.200 -0.002 0.000 0.934 243 S CB -0.005 63.197 63.200 0.003 0.000 0.766 243 S HN 0.254 nan 8.310 nan 0.000 0.533 244 L N -1.800 119.333 121.223 -0.150 0.000 2.433 244 L HA 0.344 4.632 4.340 -0.086 0.000 0.200 244 L C 1.509 178.098 176.870 -0.468 0.000 1.059 244 L CA 0.503 55.089 54.840 -0.424 0.000 0.835 244 L CB 0.018 41.625 42.059 -0.754 0.000 1.076 244 L HN 0.246 nan 8.230 nan 0.000 0.481 245 Y N -0.408 119.933 120.300 0.069 0.000 2.426 245 Y HA 0.500 4.997 4.550 -0.089 0.000 0.249 245 Y C 1.239 177.179 175.900 0.065 0.000 1.103 245 Y CA -0.025 58.118 58.100 0.071 0.000 1.256 245 Y CB 0.267 38.780 38.460 0.088 0.000 1.208 245 Y HN 0.124 nan 8.280 nan 0.000 0.519 246 G N 1.089 109.993 108.800 0.173 0.000 2.782 246 G HA2 -0.183 3.726 3.960 -0.086 0.000 0.228 246 G HA3 -0.183 3.726 3.960 -0.086 0.000 0.228 246 G C -3.051 171.937 174.900 0.146 0.000 1.372 246 G CA -1.116 44.062 45.100 0.130 0.000 0.862 246 G HN -0.010 nan 8.290 nan 0.000 0.547 247 P HA 0.500 nan 4.420 nan 0.000 0.281 247 P C 0.556 177.915 177.300 0.098 0.000 1.249 247 P CA 0.528 63.691 63.100 0.106 0.000 0.810 247 P CB 0.895 32.644 31.700 0.081 0.000 1.008 248 G N 1.420 110.279 108.800 0.098 0.000 2.378 248 G HA2 0.180 4.088 3.960 -0.086 0.000 0.255 248 G HA3 0.180 4.088 3.960 -0.086 0.000 0.255 248 G C -0.394 174.543 174.900 0.061 0.000 1.270 248 G CA -0.087 45.060 45.100 0.079 0.000 0.876 248 G HN 0.344 nan 8.290 nan 0.000 0.521 249 D N 0.000 120.429 120.400 0.049 0.000 6.856 249 D HA 0.000 4.589 4.640 -0.086 0.000 0.175 249 D CA 0.000 54.023 54.000 0.039 0.000 0.868 249 D CB 0.000 40.819 40.800 0.031 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683