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 3ljz_1_A DATA FIRST_RESID 104 DATA SEQUENCE ANVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTXXXHFM DATA SEQUENCE LPDDDVQGIQ SLYG 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 104 A HA 0.000 nan 4.320 nan 0.000 0.244 104 A C 0.000 177.536 177.584 -0.080 0.000 1.274 104 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 104 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 105 N N -0.806 117.823 118.700 -0.119 0.000 2.235 105 N HA 0.646 5.385 4.740 -0.000 0.000 0.293 105 N C -1.318 174.055 175.510 -0.228 0.000 1.083 105 N CA -0.545 52.412 53.050 -0.155 0.000 0.801 105 N CB 2.472 40.857 38.487 -0.171 0.000 1.559 105 N HN 0.480 nan 8.380 nan 0.000 0.472 106 V N 2.023 121.819 119.914 -0.197 0.000 2.667 106 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 106 V C -0.558 175.411 176.094 -0.209 0.000 1.048 106 V CA -0.709 61.472 62.300 -0.197 0.000 0.928 106 V CB 1.016 32.798 31.823 -0.069 0.000 1.004 106 V HN 0.533 nan 8.190 nan 0.000 0.444 107 F N 4.322 124.260 119.950 -0.021 0.000 2.518 107 F HA 0.338 4.865 4.527 -0.000 0.000 0.359 107 F C -1.416 174.365 175.800 -0.031 0.000 1.118 107 F CA -1.315 56.669 58.000 -0.028 0.000 1.287 107 F CB 0.039 39.020 39.000 -0.031 0.000 1.132 107 F HN 0.339 nan 8.300 nan 0.000 0.587 108 P HA 0.200 nan 4.420 nan 0.000 0.274 108 P C -0.074 177.251 177.300 0.043 0.000 1.231 108 P CA -0.567 62.569 63.100 0.060 0.000 0.790 108 P CB 0.840 32.556 31.700 0.026 0.000 0.951 109 R N 0.270 120.777 120.500 0.012 0.000 2.070 109 R HA 0.022 4.362 4.340 -0.000 0.000 0.227 109 R C 0.280 176.561 176.300 -0.033 0.000 1.147 109 R CA 0.825 56.922 56.100 -0.006 0.000 0.924 109 R CB -1.925 28.369 30.300 -0.010 0.000 0.827 109 R HN 0.322 nan 8.270 nan 0.000 0.431 110 T N 2.337 116.862 114.554 -0.049 0.000 2.901 110 T HA 0.210 4.560 4.350 -0.000 0.000 0.301 110 T C 0.129 174.769 174.700 -0.099 0.000 1.012 110 T CA -0.370 61.684 62.100 -0.076 0.000 1.135 110 T CB 0.773 69.586 68.868 -0.091 0.000 0.936 110 T HN 0.111 nan 8.240 nan 0.000 0.539 111 L N 4.967 126.120 121.223 -0.116 0.000 2.485 111 L HA 0.301 4.641 4.340 -0.000 0.000 0.279 111 L C 0.648 177.401 176.870 -0.195 0.000 1.124 111 L CA 0.168 54.913 54.840 -0.158 0.000 0.888 111 L CB -0.310 41.654 42.059 -0.157 0.000 1.217 111 L HN 0.734 nan 8.230 nan 0.000 0.464 112 K N 2.067 122.337 120.400 -0.217 0.000 2.556 112 K HA 0.384 4.704 4.320 -0.000 0.000 0.274 112 K C -1.717 174.803 176.600 -0.133 0.000 0.966 112 K CA -1.036 55.142 56.287 -0.180 0.000 0.865 112 K CB 0.885 33.229 32.500 -0.260 0.000 1.444 112 K HN 0.086 nan 8.250 nan 0.000 0.433 113 W N 1.835 123.279 121.300 0.239 0.000 2.253 113 W HA 0.111 4.771 4.660 -0.000 0.000 0.322 113 W C 1.324 177.941 176.519 0.164 0.000 1.342 113 W CA -0.039 57.411 57.345 0.174 0.000 1.218 113 W CB 1.311 30.852 29.460 0.136 0.000 1.205 113 W HN 0.840 nan 8.180 nan 0.000 0.551 114 S N 1.510 117.399 115.700 0.315 0.000 2.562 114 S HA -0.007 4.463 4.470 -0.000 0.000 0.221 114 S C 0.353 175.054 174.600 0.169 0.000 0.975 114 S CA -0.027 58.287 58.200 0.190 0.000 0.918 114 S CB -0.299 62.974 63.200 0.121 0.000 0.772 114 S HN 0.512 nan 8.310 nan 0.000 0.531 115 K N -0.331 120.181 120.400 0.188 0.000 2.267 115 K HA 0.506 4.825 4.320 -0.000 0.000 0.246 115 K C 0.161 176.771 176.600 0.016 0.000 0.954 115 K CA -1.038 55.294 56.287 0.075 0.000 0.824 115 K CB 1.129 33.643 32.500 0.024 0.000 1.167 115 K HN -0.148 nan 8.250 nan 0.000 0.431 116 M N 0.594 120.162 119.600 -0.052 0.000 2.501 116 M HA 0.085 4.565 4.480 -0.000 0.000 0.261 116 M C -0.232 175.896 176.300 -0.286 0.000 1.129 116 M CA 0.472 55.685 55.300 -0.144 0.000 1.126 116 M CB -0.668 31.881 32.600 -0.085 0.000 1.359 116 M HN 0.551 nan 8.290 nan 0.000 0.471 117 N N 2.001 120.556 118.700 -0.241 0.000 2.500 117 N HA 0.404 5.144 4.740 -0.000 0.000 0.236 117 N C -0.864 174.440 175.510 -0.343 0.000 1.022 117 N CA 0.050 52.927 53.050 -0.287 0.000 0.935 117 N CB 1.430 39.808 38.487 -0.181 0.000 1.147 117 N HN 0.221 nan 8.380 nan 0.000 0.512 118 L N 1.011 121.930 121.223 -0.507 0.000 2.334 118 L HA 0.529 4.869 4.340 -0.000 0.000 0.272 118 L C 0.924 177.580 176.870 -0.357 0.000 1.020 118 L CA -0.798 53.725 54.840 -0.528 0.000 0.812 118 L CB 1.712 43.316 42.059 -0.758 0.000 1.264 118 L HN 0.359 nan 8.230 nan 0.000 0.439 119 T N -1.554 112.821 114.554 -0.298 0.000 2.918 119 T HA 0.667 5.017 4.350 -0.000 0.000 0.286 119 T C -0.810 173.805 174.700 -0.140 0.000 1.026 119 T CA -0.632 61.341 62.100 -0.212 0.000 1.031 119 T CB 1.639 70.387 68.868 -0.200 0.000 1.046 119 T HN 0.515 nan 8.240 nan 0.000 0.479 120 Y N -0.439 119.691 120.300 -0.284 0.000 2.581 120 Y HA 0.825 5.375 4.550 -0.000 0.000 0.345 120 Y C -0.650 175.148 175.900 -0.170 0.000 1.036 120 Y CA -1.559 56.396 58.100 -0.243 0.000 1.042 120 Y CB 1.839 40.095 38.460 -0.340 0.000 1.289 120 Y HN 0.944 nan 8.280 nan 0.000 0.471 121 R N 3.131 123.614 120.500 -0.028 0.000 2.538 121 R HA 0.565 4.905 4.340 -0.000 0.000 0.292 121 R C -1.913 174.392 176.300 0.009 0.000 1.008 121 R CA -0.753 55.291 56.100 -0.093 0.000 0.896 121 R CB 1.427 31.688 30.300 -0.065 0.000 1.187 121 R HN 0.960 nan 8.270 nan 0.000 0.440 122 I N 5.816 126.380 120.570 -0.011 0.000 2.294 122 I HA 0.057 4.227 4.170 -0.000 0.000 0.295 122 I C 1.248 177.351 176.117 -0.023 0.000 1.098 122 I CA -0.341 60.926 61.300 -0.055 0.000 1.277 122 I CB 1.407 39.335 38.000 -0.120 0.000 1.434 122 I HN 0.527 nan 8.210 nan 0.000 0.498 123 V N 5.677 125.602 119.914 0.019 0.000 2.323 123 V HA -0.141 3.978 4.120 -0.000 0.000 0.244 123 V C 0.720 176.892 176.094 0.130 0.000 1.041 123 V CA 1.521 63.870 62.300 0.081 0.000 1.025 123 V CB -0.839 31.042 31.823 0.096 0.000 0.656 123 V HN 0.977 nan 8.190 nan 0.000 0.451 124 N N -2.142 116.641 118.700 0.139 0.000 2.902 124 N HA 0.371 5.110 4.740 -0.000 0.000 0.268 124 N C -1.588 174.036 175.510 0.189 0.000 1.450 124 N CA -0.877 52.316 53.050 0.238 0.000 0.819 124 N CB 1.226 39.854 38.487 0.235 0.000 1.540 124 N HN 0.042 nan 8.380 nan 0.000 0.545 125 Y N -1.279 119.068 120.300 0.078 0.000 2.442 125 Y HA 0.487 5.037 4.550 -0.000 0.000 0.344 125 Y C 0.548 176.165 175.900 -0.472 0.000 0.976 125 Y CA -0.809 57.201 58.100 -0.150 0.000 1.040 125 Y CB 2.289 40.701 38.460 -0.080 0.000 1.228 125 Y HN 0.639 nan 8.280 nan 0.000 0.451 126 T N 3.733 117.664 114.554 -1.037 0.000 2.926 126 T HA 0.114 4.464 4.350 -0.000 0.000 0.307 126 T C -1.698 172.884 174.700 -0.196 0.000 1.059 126 T CA -1.223 60.456 62.100 -0.702 0.000 1.122 126 T CB 0.626 69.007 68.868 -0.811 0.000 0.972 126 T HN 0.454 nan 8.240 nan 0.000 0.545 127 P HA 0.074 nan 4.420 nan 0.000 0.229 127 P C 0.639 177.936 177.300 -0.004 0.000 1.160 127 P CA 0.496 63.587 63.100 -0.014 0.000 0.777 127 P CB 0.190 31.891 31.700 0.002 0.000 0.814 128 D N -1.225 119.181 120.400 0.010 0.000 2.317 128 D HA 0.064 4.703 4.640 -0.000 0.000 0.211 128 D C 0.875 177.192 176.300 0.029 0.000 0.966 128 D CA 0.984 55.006 54.000 0.035 0.000 0.876 128 D CB 0.039 40.894 40.800 0.092 0.000 0.927 128 D HN 0.258 nan 8.370 nan 0.000 0.519 129 M N -0.610 119.002 119.600 0.020 0.000 2.593 129 M HA 0.213 4.693 4.480 -0.000 0.000 0.290 129 M C -0.042 176.276 176.300 0.030 0.000 1.244 129 M CA -0.786 54.528 55.300 0.023 0.000 0.857 129 M CB 2.604 35.218 32.600 0.023 0.000 1.738 129 M HN -0.268 nan 8.290 nan 0.000 0.461 130 T N -2.760 111.806 114.554 0.020 0.000 2.856 130 T HA 0.145 4.495 4.350 -0.000 0.000 0.306 130 T C 0.911 175.683 174.700 0.119 0.000 1.062 130 T CA -0.133 61.969 62.100 0.002 0.000 1.083 130 T CB 0.468 69.319 68.868 -0.028 0.000 0.984 130 T HN 0.612 nan 8.240 nan 0.000 0.542 131 H N 0.997 120.034 119.070 -0.055 0.000 2.321 131 H HA -0.098 4.458 4.556 -0.000 0.000 0.295 131 H C 2.660 178.054 175.328 0.110 0.000 1.102 131 H CA 2.031 58.032 56.048 -0.077 0.000 1.266 131 H CB -0.948 28.630 29.762 -0.306 0.000 1.363 131 H HN 0.769 nan 8.280 nan 0.000 0.492 132 S N 0.197 116.009 115.700 0.186 0.000 2.359 132 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 132 S C 2.004 176.676 174.600 0.119 0.000 1.035 132 S CA 1.703 59.987 58.200 0.140 0.000 1.018 132 S CB -0.068 63.178 63.200 0.077 0.000 0.876 132 S HN 0.556 nan 8.310 nan 0.000 0.448 133 E N -0.075 120.176 120.200 0.085 0.000 2.110 133 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 133 E C 2.168 178.775 176.600 0.012 0.000 0.988 133 E CA 1.371 57.795 56.400 0.041 0.000 0.804 133 E CB -0.193 29.521 29.700 0.024 0.000 0.745 133 E HN 0.405 nan 8.360 nan 0.000 0.458 134 V N 1.361 121.310 119.914 0.057 0.000 2.358 134 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 134 V C 1.981 178.063 176.094 -0.020 0.000 1.047 134 V CA 1.935 64.196 62.300 -0.065 0.000 1.035 134 V CB -0.454 31.439 31.823 0.117 0.000 0.658 134 V HN 0.222 nan 8.190 nan 0.000 0.452 135 E N -0.072 120.264 120.200 0.227 0.000 2.077 135 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 135 E C 2.330 179.062 176.600 0.220 0.000 0.989 135 E CA 1.308 57.888 56.400 0.301 0.000 0.800 135 E CB -0.168 29.721 29.700 0.315 0.000 0.746 135 E HN 0.526 nan 8.360 nan 0.000 0.452 136 K N 0.306 120.779 120.400 0.122 0.000 2.026 136 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 136 K C 2.234 178.852 176.600 0.030 0.000 1.048 136 K CA 1.113 57.443 56.287 0.071 0.000 0.929 136 K CB -0.183 32.331 32.500 0.024 0.000 0.713 136 K HN 0.073 nan 8.250 nan 0.000 0.439 137 A N 1.010 123.800 122.820 -0.050 0.000 1.883 137 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 137 A C 1.946 179.551 177.584 0.035 0.000 1.186 137 A CA 1.492 53.480 52.037 -0.082 0.000 0.624 137 A CB -0.731 18.121 19.000 -0.246 0.000 0.822 137 A HN 0.186 nan 8.150 nan 0.000 0.444 138 F N 0.057 120.047 119.950 0.067 0.000 2.186 138 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 138 F C 2.223 178.107 175.800 0.139 0.000 1.090 138 F CA 1.378 59.420 58.000 0.070 0.000 1.307 138 F CB -0.480 38.590 39.000 0.116 0.000 1.019 138 F HN 0.224 nan 8.300 nan 0.000 0.489 139 K N 0.747 121.375 120.400 0.380 0.000 2.057 139 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 139 K C 2.271 179.022 176.600 0.251 0.000 1.049 139 K CA 1.405 57.898 56.287 0.344 0.000 0.931 139 K CB -0.151 32.525 32.500 0.294 0.000 0.714 139 K HN 0.119 nan 8.250 nan 0.000 0.440 140 K N 0.007 120.504 120.400 0.161 0.000 2.097 140 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 140 K C 1.884 178.664 176.600 0.301 0.000 1.049 140 K CA 1.189 57.527 56.287 0.086 0.000 0.933 140 K CB -0.102 32.243 32.500 -0.259 0.000 0.717 140 K HN 0.226 nan 8.250 nan 0.000 0.442 141 A N 0.273 123.327 122.820 0.389 0.000 1.930 141 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 141 A C 1.797 179.479 177.584 0.163 0.000 1.175 141 A CA 1.013 53.215 52.037 0.274 0.000 0.627 141 A CB -0.577 18.450 19.000 0.044 0.000 0.815 141 A HN 0.293 nan 8.150 nan 0.000 0.443 142 F N 0.104 120.159 119.950 0.176 0.000 2.186 142 F HA -0.041 4.485 4.527 -0.000 0.000 0.299 142 F C 2.194 178.009 175.800 0.026 0.000 1.090 142 F CA 1.592 59.471 58.000 -0.200 0.000 1.307 142 F CB -0.292 38.289 39.000 -0.697 0.000 1.019 142 F HN 0.168 nan 8.300 nan 0.000 0.489 143 K N 0.365 120.931 120.400 0.276 0.000 2.152 143 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 143 K C 2.020 178.721 176.600 0.168 0.000 1.048 143 K CA 1.009 57.436 56.287 0.233 0.000 0.933 143 K CB -0.214 32.392 32.500 0.177 0.000 0.721 143 K HN 0.079 nan 8.250 nan 0.000 0.447 144 V N 0.106 120.076 119.914 0.093 0.000 2.324 144 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 144 V C 1.675 177.652 176.094 -0.195 0.000 1.060 144 V CA 2.151 64.384 62.300 -0.111 0.000 1.042 144 V CB -0.504 31.119 31.823 -0.333 0.000 0.650 144 V HN 0.481 nan 8.190 nan 0.000 0.450 145 W N 0.032 121.457 121.300 0.209 0.000 2.494 145 W HA -0.044 4.616 4.660 -0.000 0.000 0.286 145 W C 2.842 179.517 176.519 0.259 0.000 1.218 145 W CA 0.895 58.376 57.345 0.227 0.000 1.313 145 W CB -0.632 28.976 29.460 0.247 0.000 1.105 145 W HN 0.278 nan 8.180 nan 0.000 0.561 146 S N -0.397 115.618 115.700 0.524 0.000 2.447 146 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 146 S C 1.216 175.951 174.600 0.225 0.000 1.006 146 S CA 1.449 59.880 58.200 0.384 0.000 0.957 146 S CB -0.444 63.006 63.200 0.417 0.000 0.773 146 S HN 0.090 nan 8.310 nan 0.000 0.507 147 D N 1.355 121.868 120.400 0.188 0.000 2.347 147 D HA 0.034 4.674 4.640 -0.000 0.000 0.215 147 D C 1.583 177.948 176.300 0.109 0.000 0.976 147 D CA 1.008 55.079 54.000 0.118 0.000 0.884 147 D CB 0.436 41.285 40.800 0.081 0.000 0.915 147 D HN 0.593 nan 8.370 nan 0.000 0.526 148 V N -2.834 117.171 119.914 0.150 0.000 3.346 148 V HA 0.337 4.457 4.120 -0.000 0.000 0.309 148 V C 0.425 176.630 176.094 0.185 0.000 1.457 148 V CA 0.107 62.497 62.300 0.149 0.000 1.069 148 V CB 0.157 32.067 31.823 0.145 0.000 0.944 148 V HN 0.035 nan 8.190 nan 0.000 0.449 149 T N -3.518 111.149 114.554 0.187 0.000 2.812 149 T HA 0.642 4.992 4.350 -0.000 0.000 0.294 149 T C -2.744 172.018 174.700 0.103 0.000 1.159 149 T CA -1.149 61.052 62.100 0.168 0.000 1.008 149 T CB 1.500 70.476 68.868 0.180 0.000 1.289 149 T HN -0.008 nan 8.240 nan 0.000 0.514 150 P HA 0.295 nan 4.420 nan 0.000 0.245 150 P C 0.027 177.292 177.300 -0.058 0.000 1.212 150 P CA -0.105 63.009 63.100 0.023 0.000 0.774 150 P CB -0.178 31.545 31.700 0.039 0.000 0.999 151 L N 0.576 121.731 121.223 -0.114 0.000 2.453 151 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 151 L C 0.688 177.339 176.870 -0.365 0.000 1.182 151 L CA 0.340 54.978 54.840 -0.337 0.000 0.858 151 L CB 0.050 41.847 42.059 -0.436 0.000 1.120 151 L HN 0.006 nan 8.230 nan 0.000 0.474 152 N N 2.658 121.025 118.700 -0.555 0.000 2.269 152 N HA 0.535 5.275 4.740 -0.000 0.000 0.304 152 N C -1.284 173.785 175.510 -0.734 0.000 1.072 152 N CA -0.419 52.377 53.050 -0.425 0.000 0.802 152 N CB 2.235 40.593 38.487 -0.214 0.000 1.348 152 N HN 0.222 nan 8.380 nan 0.000 0.484 153 F N 0.213 120.071 119.950 -0.154 0.000 2.493 153 F HA 0.374 4.901 4.527 -0.000 0.000 0.329 153 F C 0.406 176.133 175.800 -0.123 0.000 1.126 153 F CA -0.466 57.380 58.000 -0.256 0.000 0.937 153 F CB 1.979 40.659 39.000 -0.533 0.000 1.146 153 F HN 0.083 nan 8.300 nan 0.000 0.442 154 T N 3.094 117.629 114.554 -0.032 0.000 2.829 154 T HA 0.401 4.751 4.350 -0.000 0.000 0.280 154 T C -0.442 174.027 174.700 -0.385 0.000 0.999 154 T CA -0.779 61.244 62.100 -0.129 0.000 0.983 154 T CB 1.588 70.371 68.868 -0.142 0.000 0.968 154 T HN 0.497 nan 8.240 nan 0.000 0.446 155 R N 3.156 123.327 120.500 -0.547 0.000 2.308 155 R HA 0.525 4.865 4.340 -0.000 0.000 0.305 155 R C -0.873 175.081 176.300 -0.577 0.000 1.053 155 R CA -0.475 55.058 56.100 -0.945 0.000 0.957 155 R CB 0.312 30.100 30.300 -0.853 0.000 1.022 155 R HN 0.562 nan 8.270 nan 0.000 0.461 156 L N 3.978 124.881 121.223 -0.533 0.000 2.331 156 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 156 L C 1.069 177.711 176.870 -0.380 0.000 1.022 156 L CA -0.943 53.700 54.840 -0.329 0.000 0.812 156 L CB 1.864 43.807 42.059 -0.192 0.000 1.257 156 L HN 0.723 nan 8.230 nan 0.000 0.435 157 H N 0.407 119.435 119.070 -0.071 0.000 2.562 157 H HA 0.095 4.651 4.556 -0.000 0.000 0.267 157 H C -0.644 174.682 175.328 -0.003 0.000 0.959 157 H CA 0.417 56.451 56.048 -0.023 0.000 1.204 157 H CB 0.666 30.423 29.762 -0.008 0.000 1.430 157 H HN 0.724 nan 8.280 nan 0.000 0.545 158 D N -1.672 118.771 120.400 0.072 0.000 2.768 158 D HA 0.423 5.063 4.640 -0.000 0.000 0.327 158 D C 0.612 176.920 176.300 0.012 0.000 1.302 158 D CA -0.161 53.865 54.000 0.043 0.000 0.897 158 D CB 0.822 41.656 40.800 0.057 0.000 1.420 158 D HN 0.216 nan 8.370 nan 0.000 0.494 159 G N -1.175 107.634 108.800 0.015 0.000 2.681 159 G HA2 0.027 3.987 3.960 -0.000 0.000 0.220 159 G HA3 0.027 3.987 3.960 -0.000 0.000 0.220 159 G C -1.043 173.856 174.900 -0.003 0.000 1.353 159 G CA -0.350 44.752 45.100 0.003 0.000 0.872 159 G HN 0.651 nan 8.290 nan 0.000 0.557 160 I N 1.636 122.200 120.570 -0.011 0.000 2.315 160 I HA 0.629 4.799 4.170 -0.000 0.000 0.291 160 I C 1.037 177.137 176.117 -0.029 0.000 1.006 160 I CA -0.092 61.201 61.300 -0.011 0.000 1.265 160 I CB 0.248 38.241 38.000 -0.012 0.000 1.387 160 I HN 1.123 nan 8.210 nan 0.000 0.475 161 A N 5.282 128.086 122.820 -0.027 0.000 2.299 161 A HA 0.480 4.800 4.320 -0.000 0.000 0.332 161 A C 0.840 178.397 177.584 -0.044 0.000 1.131 161 A CA -0.543 51.458 52.037 -0.059 0.000 0.844 161 A CB 0.909 19.866 19.000 -0.071 0.000 1.251 161 A HN 0.699 nan 8.150 nan 0.000 0.486 162 D N 0.072 120.400 120.400 -0.121 0.000 2.104 162 D HA -0.083 4.557 4.640 -0.000 0.000 0.194 162 D C 0.229 176.510 176.300 -0.030 0.000 0.994 162 D CA 1.825 55.718 54.000 -0.179 0.000 0.830 162 D CB -0.010 40.433 40.800 -0.596 0.000 0.959 162 D HN 0.494 nan 8.370 nan 0.000 0.452 163 I N 1.726 122.276 120.570 -0.033 0.000 2.405 163 I HA 0.121 4.291 4.170 -0.000 0.000 0.280 163 I C -0.231 175.944 176.117 0.098 0.000 1.027 163 I CA -0.377 60.967 61.300 0.073 0.000 1.161 163 I CB 1.263 39.278 38.000 0.024 0.000 1.300 163 I HN -0.284 nan 8.210 nan 0.000 0.463 164 M N 7.137 126.817 119.600 0.133 0.000 2.108 164 M HA 0.477 4.957 4.480 -0.000 0.000 0.354 164 M C -0.412 175.981 176.300 0.156 0.000 1.229 164 M CA -0.203 55.177 55.300 0.133 0.000 1.081 164 M CB 1.240 33.935 32.600 0.159 0.000 1.606 164 M HN 0.398 nan 8.290 nan 0.000 0.467 165 I N 3.042 123.665 120.570 0.089 0.000 2.378 165 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 165 I C 0.023 176.153 176.117 0.022 0.000 0.992 165 I CA -0.266 61.050 61.300 0.026 0.000 1.154 165 I CB 1.675 39.524 38.000 -0.252 0.000 1.315 165 I HN 0.743 nan 8.210 nan 0.000 0.448 166 S N 4.911 120.653 115.700 0.070 0.000 2.579 166 S HA 0.691 5.161 4.470 -0.000 0.000 0.272 166 S C -1.012 173.552 174.600 -0.059 0.000 1.141 166 S CA -0.837 57.395 58.200 0.053 0.000 0.843 166 S CB 1.605 64.860 63.200 0.093 0.000 1.122 166 S HN 0.258 nan 8.310 nan 0.000 0.468 167 F N 0.626 120.641 119.950 0.108 0.000 2.422 167 F HA 0.848 5.374 4.527 -0.000 0.000 0.333 167 F C 1.097 176.945 175.800 0.080 0.000 1.095 167 F CA 0.219 58.281 58.000 0.103 0.000 1.038 167 F CB 2.132 41.171 39.000 0.066 0.000 1.156 167 F HN 1.107 nan 8.300 nan 0.000 0.483 168 G N 1.547 110.483 108.800 0.226 0.000 2.649 168 G HA2 0.696 4.656 3.960 -0.000 0.000 0.290 168 G HA3 0.696 4.656 3.960 -0.000 0.000 0.290 168 G C -1.836 173.191 174.900 0.211 0.000 1.426 168 G CA -0.864 44.347 45.100 0.186 0.000 0.794 168 G HN 0.772 nan 8.290 nan 0.000 0.483 169 I N -3.290 117.433 120.570 0.254 0.000 2.934 169 I HA 0.725 4.894 4.170 -0.000 0.000 0.306 169 I C 0.428 176.752 176.117 0.345 0.000 1.110 169 I CA -1.105 60.362 61.300 0.278 0.000 1.019 169 I CB 2.358 40.462 38.000 0.173 0.000 1.227 169 I HN 0.586 nan 8.210 nan 0.000 0.434 170 K N 1.475 122.089 120.400 0.356 0.000 1.888 170 K HA -0.219 4.101 4.320 -0.000 0.000 0.114 170 K C -0.156 176.646 176.600 0.338 0.000 1.252 170 K CA 1.448 57.910 56.287 0.291 0.000 0.446 170 K CB -1.351 31.257 32.500 0.180 0.000 0.566 170 K HN 0.831 nan 8.250 nan 0.000 0.937 171 E N 3.007 123.327 120.200 0.200 0.000 2.324 171 E HA 0.021 4.371 4.350 -0.000 0.000 0.271 171 E C 0.918 177.612 176.600 0.156 0.000 1.028 171 E CA 0.312 56.775 56.400 0.104 0.000 0.890 171 E CB 0.088 29.808 29.700 0.035 0.000 1.004 171 E HN 0.620 nan 8.360 nan 0.000 0.431 172 H N 1.240 120.317 119.070 0.012 0.000 2.885 172 H HA 0.304 4.860 4.556 -0.000 0.000 0.254 172 H C 0.703 175.999 175.328 -0.054 0.000 1.185 172 H CA 0.065 56.115 56.048 0.003 0.000 1.029 172 H CB 0.559 30.344 29.762 0.038 0.000 1.743 172 H HN 0.660 nan 8.280 nan 0.000 0.632 173 G N 1.450 110.078 108.800 -0.286 0.000 2.145 173 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.145 173 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.145 173 G C -0.754 173.925 174.900 -0.367 0.000 1.017 173 G CA 0.036 44.987 45.100 -0.248 0.000 0.682 173 G HN 0.763 nan 8.290 nan 0.000 0.504 174 D N -1.842 118.292 120.400 -0.443 0.000 2.825 174 D HA 0.613 5.253 4.640 -0.000 0.000 0.327 174 D C 0.112 176.145 176.300 -0.444 0.000 1.277 174 D CA -1.121 52.614 54.000 -0.443 0.000 0.950 174 D CB -0.146 40.645 40.800 -0.016 0.000 1.438 174 D HN -0.107 nan 8.370 nan 0.000 0.526 175 F N -1.111 118.745 119.950 -0.158 0.000 2.692 175 F HA 0.292 4.819 4.527 -0.000 0.000 0.303 175 F C -0.142 175.239 175.800 -0.698 0.000 1.114 175 F CA -0.296 57.460 58.000 -0.405 0.000 1.361 175 F CB -0.282 38.434 39.000 -0.473 0.000 1.063 175 F HN 0.190 nan 8.300 nan 0.000 0.550 176 Y N 1.170 121.358 120.300 -0.187 0.000 2.553 176 Y HA 0.333 4.883 4.550 -0.000 0.000 0.369 176 Y C -2.325 173.369 175.900 -0.343 0.000 0.964 176 Y CA -3.428 54.450 58.100 -0.370 0.000 1.156 176 Y CB -0.357 37.597 38.460 -0.842 0.000 1.218 176 Y HN -0.124 nan 8.280 nan 0.000 0.630 177 P HA -0.015 nan 4.420 nan 0.000 0.269 177 P C -0.136 177.194 177.300 0.049 0.000 1.209 177 P CA 0.179 63.269 63.100 -0.017 0.000 0.776 177 P CB 0.970 32.676 31.700 0.010 0.000 0.876 178 F N 1.619 121.761 119.950 0.319 0.000 2.373 178 F HA 0.140 4.667 4.527 -0.000 0.000 0.302 178 F C 1.633 177.503 175.800 0.116 0.000 1.247 178 F CA 0.438 58.551 58.000 0.189 0.000 1.169 178 F CB 0.018 39.098 39.000 0.133 0.000 1.309 178 F HN 0.338 nan 8.300 nan 0.000 0.537 179 D N -1.475 119.115 120.400 0.316 0.000 2.636 179 D HA 0.371 5.011 4.640 -0.000 0.000 0.270 179 D C 0.569 176.931 176.300 0.103 0.000 1.430 179 D CA 0.334 54.433 54.000 0.164 0.000 0.796 179 D CB 0.040 40.916 40.800 0.127 0.000 1.117 179 D HN 0.789 nan 8.370 nan 0.000 0.480 180 G N 1.009 109.869 108.800 0.100 0.000 2.681 180 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 180 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 180 G C -2.757 172.140 174.900 -0.006 0.000 1.353 180 G CA -0.798 44.329 45.100 0.045 0.000 0.872 180 G HN 0.215 nan 8.290 nan 0.000 0.557 181 P HA 0.444 nan 4.420 nan 0.000 0.268 181 P C 0.666 177.939 177.300 -0.046 0.000 1.204 181 P CA 1.286 64.356 63.100 -0.051 0.000 0.768 181 P CB 1.125 32.804 31.700 -0.034 0.000 0.842 182 S N 1.160 116.810 115.700 -0.082 0.000 3.513 182 S HA -0.024 4.446 4.470 -0.000 0.000 0.636 182 S C 0.944 175.487 174.600 -0.095 0.000 2.452 182 S CA 1.454 59.604 58.200 -0.083 0.000 2.644 182 S CB -1.599 61.617 63.200 0.027 0.000 0.331 182 S HN 1.177 nan 8.310 nan 0.000 1.787 183 G N 0.253 109.015 108.800 -0.062 0.000 2.550 183 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.277 183 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.277 183 G C -0.181 174.674 174.900 -0.074 0.000 1.190 183 G CA 0.128 45.206 45.100 -0.037 0.000 0.971 183 G HN 1.459 nan 8.290 nan 0.000 0.559 184 L N 1.447 122.676 121.223 0.010 0.000 2.499 184 L HA 0.264 4.604 4.340 -0.000 0.000 0.273 184 L C 1.836 178.694 176.870 -0.020 0.000 1.195 184 L CA -0.264 54.612 54.840 0.061 0.000 0.882 184 L CB 0.432 42.637 42.059 0.243 0.000 1.133 184 L HN 0.491 nan 8.230 nan 0.000 0.483 185 L N 3.256 124.421 121.223 -0.096 0.000 2.298 185 L HA 0.372 4.712 4.340 -0.000 0.000 0.209 185 L C 0.795 177.669 176.870 0.007 0.000 1.084 185 L CA 0.392 55.125 54.840 -0.179 0.000 0.816 185 L CB -0.059 41.824 42.059 -0.293 0.000 0.967 185 L HN 0.820 nan 8.230 nan 0.000 0.460 186 A N -0.940 121.945 122.820 0.109 0.000 2.567 186 A HA 0.596 4.916 4.320 -0.000 0.000 0.291 186 A C -1.533 176.111 177.584 0.099 0.000 1.048 186 A CA -0.657 51.385 52.037 0.007 0.000 0.661 186 A CB 0.964 19.722 19.000 -0.404 0.000 1.288 186 A HN 0.285 nan 8.150 nan 0.000 0.424 187 H N -0.910 118.093 119.070 -0.112 0.000 3.017 187 H HA 0.892 5.447 4.556 -0.000 0.000 0.346 187 H C -0.827 174.231 175.328 -0.449 0.000 1.286 187 H CA -0.508 55.373 56.048 -0.279 0.000 1.120 187 H CB 1.378 30.898 29.762 -0.403 0.000 1.860 187 H HN 1.835 nan 8.280 nan 0.000 0.542 188 A N 1.217 123.787 122.820 -0.416 0.000 2.539 188 A HA 0.610 4.930 4.320 -0.000 0.000 0.296 188 A C -1.831 175.448 177.584 -0.507 0.000 1.073 188 A CA -0.762 51.033 52.037 -0.403 0.000 0.700 188 A CB 1.518 20.461 19.000 -0.094 0.000 1.296 188 A HN 0.414 nan 8.150 nan 0.000 0.405 189 F N 1.895 121.766 119.950 -0.132 0.000 2.399 189 F HA 0.531 5.058 4.527 -0.000 0.000 0.334 189 F C -1.690 174.074 175.800 -0.060 0.000 1.097 189 F CA -1.842 56.090 58.000 -0.112 0.000 1.076 189 F CB 1.604 40.569 39.000 -0.057 0.000 1.162 189 F HN 0.335 nan 8.300 nan 0.000 0.495 190 P HA 0.167 nan 4.420 nan 0.000 0.274 190 P C -2.715 174.524 177.300 -0.102 0.000 1.246 190 P CA -1.618 61.472 63.100 -0.016 0.000 0.795 190 P CB -0.047 31.613 31.700 -0.067 0.000 1.006 191 P HA 0.260 nan 4.420 nan 0.000 0.266 191 P C 0.349 177.261 177.300 -0.647 0.000 1.193 191 P CA 0.966 63.528 63.100 -0.896 0.000 0.770 191 P CB -0.054 30.861 31.700 -1.308 0.000 0.836 192 G N 1.777 110.148 108.800 -0.716 0.000 2.341 192 G HA2 0.317 4.277 3.960 -0.000 0.000 0.293 192 G HA3 0.317 4.277 3.960 -0.000 0.000 0.293 192 G C -3.300 171.536 174.900 -0.107 0.000 1.298 192 G CA -0.783 44.127 45.100 -0.317 0.000 0.868 192 G HN 0.378 nan 8.290 nan 0.000 0.540 193 P HA 0.368 nan 4.420 nan 0.000 0.279 193 P C 0.649 177.907 177.300 -0.070 0.000 1.282 193 P CA 0.323 63.422 63.100 -0.002 0.000 0.788 193 P CB 0.739 32.433 31.700 -0.010 0.000 1.139 194 N N -1.317 117.307 118.700 -0.127 0.000 1.742 194 N HA -0.324 4.416 4.740 -0.000 0.000 0.162 194 N C 1.062 176.347 175.510 -0.374 0.000 0.678 194 N CA 1.906 54.749 53.050 -0.346 0.000 1.210 194 N CB -2.020 36.216 38.487 -0.420 0.000 1.358 194 N HN 0.517 nan 8.380 nan 0.000 0.440 195 Y N 1.406 121.623 120.300 -0.139 0.000 2.546 195 Y HA 0.259 4.809 4.550 -0.000 0.000 0.287 195 Y C 1.846 177.654 175.900 -0.153 0.000 1.158 195 Y CA 0.031 57.993 58.100 -0.231 0.000 1.307 195 Y CB -0.105 38.005 38.460 -0.582 0.000 1.036 195 Y HN 0.425 nan 8.280 nan 0.000 0.532 196 G N 0.192 109.014 108.800 0.037 0.000 2.305 196 G HA2 0.309 4.269 3.960 -0.000 0.000 0.243 196 G HA3 0.309 4.269 3.960 -0.000 0.000 0.243 196 G C 1.102 176.180 174.900 0.296 0.000 1.288 196 G CA 0.459 45.617 45.100 0.098 0.000 0.901 196 G HN 0.590 nan 8.290 nan 0.000 0.516 197 G N 2.217 111.225 108.800 0.347 0.000 2.241 197 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 197 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 197 G C 0.270 175.368 174.900 0.331 0.000 0.998 197 G CA 0.344 45.736 45.100 0.486 0.000 0.621 197 G HN 0.805 nan 8.290 nan 0.000 0.519 198 D N 1.269 121.858 120.400 0.315 0.000 2.399 198 D HA 0.575 5.215 4.640 -0.000 0.000 0.241 198 D C 0.507 176.858 176.300 0.084 0.000 1.133 198 D CA 1.209 55.354 54.000 0.241 0.000 0.890 198 D CB 1.325 42.302 40.800 0.295 0.000 1.201 198 D HN 0.927 nan 8.370 nan 0.000 0.432 199 A N 2.600 125.444 122.820 0.040 0.000 2.343 199 A HA 0.480 4.800 4.320 -0.000 0.000 0.308 199 A C -1.029 176.480 177.584 -0.124 0.000 1.092 199 A CA -0.652 51.301 52.037 -0.140 0.000 0.751 199 A CB 0.692 19.747 19.000 0.093 0.000 1.203 199 A HN 0.676 nan 8.150 nan 0.000 0.452 200 H N 0.852 119.619 119.070 -0.505 0.000 2.469 200 H HA 0.583 5.138 4.556 -0.000 0.000 0.342 200 H C -1.502 173.495 175.328 -0.551 0.000 1.115 200 H CA -0.443 55.379 56.048 -0.376 0.000 1.204 200 H CB 1.799 31.352 29.762 -0.347 0.000 1.492 200 H HN 0.593 nan 8.280 nan 0.000 0.499 201 F N 0.880 120.722 119.950 -0.181 0.000 2.520 201 F HA 0.103 4.630 4.527 -0.000 0.000 0.322 201 F C 0.223 175.801 175.800 -0.371 0.000 1.103 201 F CA -1.017 56.784 58.000 -0.330 0.000 0.926 201 F CB 1.501 40.014 39.000 -0.811 0.000 1.154 201 F HN 0.505 nan 8.300 nan 0.000 0.453 202 D N 2.257 122.338 120.400 -0.531 0.000 2.339 202 D HA -0.012 4.628 4.640 -0.000 0.000 0.256 202 D C 0.384 176.755 176.300 0.119 0.000 1.214 202 D CA 0.368 53.848 54.000 -0.867 0.000 0.877 202 D CB 0.653 40.799 40.800 -1.091 0.000 1.111 202 D HN 0.459 nan 8.370 nan 0.000 0.478 203 D N 2.470 122.978 120.400 0.181 0.000 2.336 203 D HA -0.045 4.594 4.640 -0.000 0.000 0.229 203 D C 0.259 176.638 176.300 0.133 0.000 1.061 203 D CA 0.103 54.301 54.000 0.330 0.000 0.875 203 D CB 0.386 41.355 40.800 0.282 0.000 0.904 203 D HN 0.426 nan 8.370 nan 0.000 0.525 204 D N 0.208 120.622 120.400 0.023 0.000 2.340 204 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 204 D C 0.431 176.658 176.300 -0.122 0.000 1.039 204 D CA 0.340 54.324 54.000 -0.028 0.000 0.866 204 D CB 0.547 41.340 40.800 -0.012 0.000 0.913 204 D HN 0.216 nan 8.370 nan 0.000 0.523 205 E N 0.341 120.393 120.200 -0.247 0.000 2.349 205 E HA 0.190 4.540 4.350 -0.000 0.000 0.262 205 E C 0.021 176.307 176.600 -0.524 0.000 1.088 205 E CA -0.044 56.053 56.400 -0.505 0.000 0.899 205 E CB 0.746 29.799 29.700 -1.078 0.000 1.044 205 E HN -0.184 nan 8.360 nan 0.000 0.420 206 T N 2.133 116.438 114.554 -0.415 0.000 2.747 206 T HA 0.212 4.561 4.350 -0.000 0.000 0.301 206 T C -0.393 174.097 174.700 -0.349 0.000 0.952 206 T CA -0.375 61.549 62.100 -0.292 0.000 0.983 206 T CB -0.195 68.569 68.868 -0.175 0.000 0.930 206 T HN 0.190 nan 8.240 nan 0.000 0.494 207 W N 2.952 124.262 121.300 0.016 0.000 2.315 207 W HA 0.480 5.140 4.660 -0.000 0.000 0.316 207 W C 0.986 177.493 176.519 -0.020 0.000 1.211 207 W CA -0.671 56.683 57.345 0.015 0.000 1.201 207 W CB 0.890 30.357 29.460 0.013 0.000 1.184 207 W HN 0.595 nan 8.180 nan 0.000 0.544 208 T N -1.751 112.941 114.554 0.230 0.000 2.865 208 T HA 0.368 4.718 4.350 -0.000 0.000 0.294 208 T C 0.062 174.837 174.700 0.126 0.000 1.119 208 T CA -0.976 61.193 62.100 0.114 0.000 1.007 208 T CB 1.605 70.489 68.868 0.026 0.000 1.225 208 T HN 0.139 nan 8.240 nan 0.000 0.515 209 S N 0.758 116.506 115.700 0.081 0.000 2.614 209 S HA 0.356 4.826 4.470 -0.000 0.000 0.230 209 S C 0.822 175.484 174.600 0.103 0.000 0.952 209 S CA -0.152 58.101 58.200 0.089 0.000 0.949 209 S CB -0.559 62.669 63.200 0.047 0.000 0.786 209 S HN 0.944 nan 8.310 nan 0.000 0.478 210 S N 0.583 116.326 115.700 0.073 0.000 2.921 210 S HA 0.424 4.894 4.470 -0.000 0.000 0.315 210 S C 1.098 175.625 174.600 -0.121 0.000 1.087 210 S CA 0.023 58.241 58.200 0.030 0.000 0.877 210 S CB 0.828 64.015 63.200 -0.021 0.000 1.340 210 S HN 0.162 nan 8.310 nan 0.000 0.622 211 S N -0.373 115.139 115.700 -0.312 0.000 2.527 211 S HA 0.217 4.687 4.470 -0.000 0.000 0.222 211 S C 0.480 174.760 174.600 -0.534 0.000 0.985 211 S CA -0.203 57.478 58.200 -0.864 0.000 0.921 211 S CB -0.594 62.251 63.200 -0.593 0.000 0.772 211 S HN 0.595 nan 8.310 nan 0.000 0.529 212 K N 1.446 121.666 120.400 -0.300 0.000 2.168 212 K HA 0.485 4.805 4.320 -0.000 0.000 0.258 212 K C 1.359 177.792 176.600 -0.278 0.000 1.010 212 K CA 0.142 56.280 56.287 -0.248 0.000 0.929 212 K CB 0.168 32.571 32.500 -0.161 0.000 0.998 212 K HN 0.260 nan 8.250 nan 0.000 0.479 213 G N 0.928 109.526 108.800 -0.336 0.000 2.627 213 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.312 213 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.312 213 G C -0.899 173.598 174.900 -0.672 0.000 1.299 213 G CA 0.260 45.086 45.100 -0.457 0.000 0.989 213 G HN 0.545 nan 8.290 nan 0.000 0.547 214 Y N 1.023 121.127 120.300 -0.327 0.000 2.341 214 Y HA 0.471 5.020 4.550 -0.000 0.000 0.338 214 Y C 0.685 176.602 175.900 0.028 0.000 0.965 214 Y CA -0.776 57.113 58.100 -0.351 0.000 1.108 214 Y CB 1.523 39.550 38.460 -0.723 0.000 1.180 214 Y HN 0.572 nan 8.280 nan 0.000 0.458 215 N N 3.742 122.651 118.700 0.349 0.000 2.420 215 N HA -0.033 4.707 4.740 -0.000 0.000 0.262 215 N C 0.740 176.506 175.510 0.426 0.000 1.144 215 N CA 0.043 53.335 53.050 0.403 0.000 0.952 215 N CB 0.914 39.706 38.487 0.508 0.000 1.081 215 N HN 0.816 nan 8.380 nan 0.000 0.480 216 L N 6.758 128.186 121.223 0.343 0.000 2.056 216 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 216 L C 1.894 178.735 176.870 -0.048 0.000 1.078 216 L CA 1.626 56.517 54.840 0.084 0.000 0.749 216 L CB -1.011 40.927 42.059 -0.202 0.000 0.901 216 L HN 0.652 nan 8.230 nan 0.000 0.433 217 F N -0.119 119.762 119.950 -0.115 0.000 2.095 217 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 217 F C 2.006 177.730 175.800 -0.126 0.000 1.104 217 F CA 1.999 59.913 58.000 -0.144 0.000 1.232 217 F CB -0.649 38.292 39.000 -0.099 0.000 0.987 217 F HN 0.075 nan 8.300 nan 0.000 0.475 218 L N -0.405 120.544 121.223 -0.457 0.000 2.017 218 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 218 L C 2.462 179.193 176.870 -0.232 0.000 1.073 218 L CA 1.278 55.770 54.840 -0.580 0.000 0.745 218 L CB -0.925 41.026 42.059 -0.181 0.000 0.894 218 L HN 0.079 nan 8.230 nan 0.000 0.432 219 V N 0.018 119.973 119.914 0.069 0.000 2.358 219 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 219 V C 2.742 178.871 176.094 0.058 0.000 1.047 219 V CA 1.702 64.105 62.300 0.171 0.000 1.035 219 V CB -0.796 31.250 31.823 0.371 0.000 0.658 219 V HN 0.468 nan 8.190 nan 0.000 0.452 220 A N 0.090 122.871 122.820 -0.065 0.000 1.902 220 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 220 A C 2.440 179.605 177.584 -0.698 0.000 1.181 220 A CA 2.103 53.889 52.037 -0.419 0.000 0.623 220 A CB -0.791 17.920 19.000 -0.481 0.000 0.818 220 A HN 0.566 nan 8.150 nan 0.000 0.443 221 A N -0.831 121.717 122.820 -0.453 0.000 1.908 221 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 221 A C 2.008 179.650 177.584 0.098 0.000 1.181 221 A CA 2.172 54.072 52.037 -0.229 0.000 0.627 221 A CB -0.942 17.725 19.000 -0.555 0.000 0.818 221 A HN 0.816 nan 8.150 nan 0.000 0.445 222 H N -0.318 118.702 119.070 -0.083 0.000 2.293 222 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 222 H C 1.980 177.255 175.328 -0.088 0.000 1.082 222 H CA 1.979 58.026 56.048 -0.003 0.000 1.308 222 H CB 0.060 29.825 29.762 0.004 0.000 1.375 222 H HN 0.379 nan 8.280 nan 0.000 0.495 223 E N 0.278 120.481 120.200 0.005 0.000 2.110 223 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 223 E C 2.322 178.932 176.600 0.018 0.000 0.988 223 E CA 0.987 57.372 56.400 -0.025 0.000 0.804 223 E CB -0.482 29.110 29.700 -0.180 0.000 0.745 223 E HN 0.629 nan 8.360 nan 0.000 0.458 224 F N 0.613 120.510 119.950 -0.088 0.000 2.293 224 F HA -0.051 4.476 4.527 -0.000 0.000 0.300 224 F C 2.414 177.997 175.800 -0.363 0.000 1.086 224 F CA 0.194 58.094 58.000 -0.166 0.000 1.375 224 F CB -0.244 38.600 39.000 -0.259 0.000 1.045 224 F HN 0.132 nan 8.300 nan 0.000 0.516 225 G N 0.017 108.653 108.800 -0.274 0.000 2.440 225 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 225 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 225 G C 1.324 175.971 174.900 -0.422 0.000 1.154 225 G CA 0.894 45.569 45.100 -0.707 0.000 0.767 225 G HN 0.330 nan 8.290 nan 0.000 0.552 226 H N 0.821 119.760 119.070 -0.218 0.000 2.357 226 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 226 H C 3.012 178.297 175.328 -0.071 0.000 1.082 226 H CA 1.330 57.272 56.048 -0.176 0.000 1.342 226 H CB -0.532 29.111 29.762 -0.199 0.000 1.389 226 H HN 0.287 nan 8.280 nan 0.000 0.511 227 S N 0.566 116.354 115.700 0.146 0.000 2.440 227 S HA -0.075 4.395 4.470 -0.000 0.000 0.238 227 S C 2.175 176.985 174.600 0.351 0.000 1.010 227 S CA 0.746 59.094 58.200 0.248 0.000 0.972 227 S CB -0.118 63.252 63.200 0.283 0.000 0.774 227 S HN 0.291 nan 8.310 nan 0.000 0.501 228 L N -0.344 120.991 121.223 0.187 0.000 2.554 228 L HA 0.310 4.650 4.340 -0.000 0.000 0.225 228 L C 1.616 178.601 176.870 0.193 0.000 1.104 228 L CA 0.440 55.452 54.840 0.287 0.000 0.866 228 L CB 0.117 42.212 42.059 0.060 0.000 1.047 228 L HN 0.481 nan 8.230 nan 0.000 0.468 229 G N 0.126 108.944 108.800 0.030 0.000 2.183 229 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.168 229 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.168 229 G C -0.024 174.849 174.900 -0.044 0.000 1.008 229 G CA -0.668 44.414 45.100 -0.030 0.000 0.677 229 G HN 0.078 nan 8.290 nan 0.000 0.498 230 L N 1.406 122.587 121.223 -0.071 0.000 2.305 230 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 230 L C 0.468 177.333 176.870 -0.008 0.000 1.085 230 L CA -0.739 54.058 54.840 -0.072 0.000 0.813 230 L CB 0.994 42.959 42.059 -0.156 0.000 1.157 230 L HN 0.085 nan 8.230 nan 0.000 0.436 231 D N 0.584 120.983 120.400 -0.001 0.000 2.478 231 D HA 0.169 4.809 4.640 -0.000 0.000 0.269 231 D C -0.190 176.135 176.300 0.041 0.000 1.232 231 D CA -0.392 53.604 54.000 -0.006 0.000 1.059 231 D CB 0.593 41.379 40.800 -0.023 0.000 1.104 231 D HN 0.388 nan 8.370 nan 0.000 0.566 232 H N -0.663 118.502 119.070 0.159 0.000 2.790 232 H HA 0.196 4.752 4.556 -0.000 0.000 0.358 232 H C 0.186 175.580 175.328 0.111 0.000 1.103 232 H CA -0.028 56.105 56.048 0.141 0.000 1.426 232 H CB 0.809 30.636 29.762 0.109 0.000 1.424 232 H HN -0.001 nan 8.280 nan 0.000 0.599 233 S N 0.959 116.837 115.700 0.296 0.000 2.616 233 S HA 0.098 4.567 4.470 -0.000 0.000 0.277 233 S C 0.931 175.710 174.600 0.298 0.000 1.234 233 S CA -0.953 57.400 58.200 0.254 0.000 1.028 233 S CB 0.696 64.052 63.200 0.260 0.000 0.988 233 S HN 0.554 nan 8.310 nan 0.000 0.522 234 K N 1.587 122.136 120.400 0.249 0.000 2.426 234 K HA 0.125 4.445 4.320 -0.000 0.000 0.193 234 K C -0.001 176.784 176.600 0.309 0.000 1.028 234 K CA 0.153 56.607 56.287 0.278 0.000 1.047 234 K CB -0.349 32.250 32.500 0.166 0.000 0.821 234 K HN 0.577 nan 8.250 nan 0.000 0.513 235 D N 2.632 123.174 120.400 0.237 0.000 2.338 235 D HA 0.036 4.675 4.640 -0.000 0.000 0.255 235 D C -1.564 174.659 176.300 -0.128 0.000 1.237 235 D CA -2.041 52.004 54.000 0.074 0.000 0.883 235 D CB 1.472 42.312 40.800 0.068 0.000 1.087 235 D HN -0.081 nan 8.370 nan 0.000 0.485 236 P HA -0.069 nan 4.420 nan 0.000 0.221 236 P C 1.113 178.014 177.300 -0.666 0.000 1.145 236 P CA 0.658 63.056 63.100 -1.171 0.000 0.795 236 P CB 0.232 31.504 31.700 -0.713 0.000 0.775 237 G N -0.672 107.954 108.800 -0.290 0.000 2.985 237 G HA2 0.251 4.211 3.960 -0.000 0.000 0.209 237 G HA3 0.251 4.211 3.960 -0.000 0.000 0.209 237 G C 0.656 175.533 174.900 -0.039 0.000 1.165 237 G CA 0.270 45.284 45.100 -0.143 0.000 0.776 237 G HN 0.465 nan 8.290 nan 0.000 0.541 238 A N 0.039 122.871 122.820 0.020 0.000 2.340 238 A HA 0.535 4.855 4.320 -0.000 0.000 0.268 238 A C 1.319 179.033 177.584 0.216 0.000 1.100 238 A CA -0.566 51.551 52.037 0.132 0.000 0.803 238 A CB 0.776 19.885 19.000 0.182 0.000 1.043 238 A HN 0.285 nan 8.150 nan 0.000 0.488 239 L N 1.800 123.164 121.223 0.235 0.000 2.127 239 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 239 L C 1.656 178.755 176.870 0.381 0.000 1.089 239 L CA 1.949 56.964 54.840 0.291 0.000 0.757 239 L CB -0.363 41.872 42.059 0.293 0.000 0.899 239 L HN 0.666 nan 8.230 nan 0.000 0.434 240 M N -1.060 118.735 119.600 0.324 0.000 2.568 240 M HA 0.086 4.565 4.480 -0.000 0.000 0.226 240 M C 0.160 176.729 176.300 0.448 0.000 1.148 240 M CA -0.405 55.066 55.300 0.286 0.000 1.007 240 M CB -1.352 31.331 32.600 0.138 0.000 1.651 240 M HN 0.087 nan 8.290 nan 0.000 0.488 241 F N 4.098 124.191 119.950 0.240 0.000 2.518 241 F HA 0.147 4.674 4.527 -0.000 0.000 0.359 241 F C -1.258 174.588 175.800 0.078 0.000 1.118 241 F CA -1.581 56.501 58.000 0.137 0.000 1.287 241 F CB 0.659 39.706 39.000 0.077 0.000 1.132 241 F HN 0.033 nan 8.300 nan 0.000 0.587 242 P HA 0.031 nan 4.420 nan 0.000 0.245 242 P C -0.214 176.841 177.300 -0.408 0.000 1.212 242 P CA 1.082 63.763 63.100 -0.698 0.000 0.774 242 P CB -0.034 31.103 31.700 -0.938 0.000 0.999 243 I N -0.083 120.340 120.570 -0.244 0.000 2.362 243 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 243 I C 0.173 176.368 176.117 0.129 0.000 0.994 243 I CA -1.469 59.831 61.300 -0.000 0.000 1.158 243 I CB 1.093 39.161 38.000 0.114 0.000 1.315 243 I HN -0.175 nan 8.210 nan 0.000 0.451 244 Y N 6.849 127.146 120.300 -0.004 0.000 2.620 244 Y HA 0.170 4.719 4.550 -0.000 0.000 0.330 244 Y C 0.277 176.248 175.900 0.118 0.000 1.186 244 Y CA 0.191 58.321 58.100 0.049 0.000 1.467 244 Y CB 0.526 39.034 38.460 0.079 0.000 1.262 244 Y HN 0.642 nan 8.280 nan 0.000 0.550 245 T N 3.937 118.192 114.554 -0.499 0.000 2.993 245 T HA 0.252 4.602 4.350 -0.000 0.000 0.312 245 T C -1.377 172.976 174.700 -0.578 0.000 1.115 245 T CA -0.820 61.050 62.100 -0.383 0.000 1.027 245 T CB 0.702 69.506 68.868 -0.106 0.000 1.116 245 T HN 0.645 nan 8.240 nan 0.000 0.464 246 Y N 1.965 121.988 120.300 -0.462 0.000 2.304 246 Y HA 0.565 5.115 4.550 -0.000 0.000 0.328 246 Y C 0.547 176.379 175.900 -0.114 0.000 1.123 246 Y CA 0.320 58.253 58.100 -0.279 0.000 1.218 246 Y CB 1.288 39.712 38.460 -0.060 0.000 1.207 246 Y HN 1.050 nan 8.280 nan 0.000 0.495 252 F N 2.757 122.763 119.950 0.094 0.000 2.467 252 F HA 0.385 4.912 4.527 -0.000 0.000 0.362 252 F C -0.173 175.647 175.800 0.033 0.000 1.090 252 F CA 0.104 58.146 58.000 0.070 0.000 1.202 252 F CB 0.507 39.612 39.000 0.176 0.000 1.113 252 F HN 0.067 nan 8.300 nan 0.000 0.541 253 M N 7.576 126.692 119.600 -0.807 0.000 2.253 253 M HA 0.237 4.717 4.480 -0.000 0.000 0.314 253 M C -1.191 174.496 176.300 -1.022 0.000 1.019 253 M CA -1.291 53.590 55.300 -0.698 0.000 0.932 253 M CB 1.812 34.214 32.600 -0.331 0.000 1.606 253 M HN 0.490 nan 8.290 nan 0.000 0.430 254 L N 6.760 127.535 121.223 -0.745 0.000 2.615 254 L HA 0.191 4.531 4.340 -0.000 0.000 0.271 254 L C -2.195 174.511 176.870 -0.274 0.000 1.183 254 L CA -0.608 53.946 54.840 -0.476 0.000 0.933 254 L CB -0.177 41.708 42.059 -0.290 0.000 1.199 254 L HN 0.369 nan 8.230 nan 0.000 0.487 255 P HA 0.141 nan 4.420 nan 0.000 0.272 255 P C 0.082 177.365 177.300 -0.029 0.000 1.230 255 P CA -0.337 62.708 63.100 -0.093 0.000 0.788 255 P CB 0.575 32.250 31.700 -0.042 0.000 0.949 256 D N 0.435 120.825 120.400 -0.017 0.000 2.158 256 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 256 D C 1.387 177.714 176.300 0.045 0.000 0.995 256 D CA 1.536 55.542 54.000 0.011 0.000 0.846 256 D CB -0.539 40.264 40.800 0.006 0.000 0.941 256 D HN 0.547 nan 8.370 nan 0.000 0.456 257 D N 0.290 120.721 120.400 0.052 0.000 2.117 257 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 257 D C 1.373 177.745 176.300 0.121 0.000 0.987 257 D CA 1.148 55.196 54.000 0.080 0.000 0.829 257 D CB 0.126 40.975 40.800 0.083 0.000 0.961 257 D HN 0.102 nan 8.370 nan 0.000 0.460 258 D N -0.366 120.121 120.400 0.144 0.000 2.149 258 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 258 D C 2.294 178.756 176.300 0.269 0.000 0.972 258 D CA 0.537 54.682 54.000 0.242 0.000 0.835 258 D CB 0.073 41.035 40.800 0.270 0.000 0.966 258 D HN 0.197 nan 8.370 nan 0.000 0.476 259 V N 1.533 121.547 119.914 0.168 0.000 2.295 259 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 259 V C 2.559 178.746 176.094 0.157 0.000 1.049 259 V CA 1.632 64.028 62.300 0.160 0.000 1.024 259 V CB -0.585 31.288 31.823 0.082 0.000 0.648 259 V HN 0.152 nan 8.190 nan 0.000 0.447 260 Q N 0.017 119.888 119.800 0.118 0.000 2.061 260 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 260 Q C 2.421 178.487 176.000 0.109 0.000 0.984 260 Q CA 1.822 57.684 55.803 0.098 0.000 0.846 260 Q CB -0.647 28.136 28.738 0.075 0.000 0.902 260 Q HN 0.724 nan 8.270 nan 0.000 0.421 261 G N 0.979 109.855 108.800 0.127 0.000 2.459 261 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 261 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 261 G C 1.358 176.334 174.900 0.127 0.000 1.183 261 G CA 0.834 46.002 45.100 0.114 0.000 0.776 261 G HN 0.280 nan 8.290 nan 0.000 0.552 262 I N 0.451 121.148 120.570 0.211 0.000 2.439 262 I HA -0.029 4.141 4.170 -0.000 0.000 0.251 262 I C 2.756 179.031 176.117 0.263 0.000 1.139 262 I CA 1.093 62.551 61.300 0.263 0.000 1.438 262 I CB -0.111 38.140 38.000 0.419 0.000 1.085 262 I HN 0.233 nan 8.210 nan 0.000 0.427 263 Q N -0.616 119.308 119.800 0.207 0.000 2.311 263 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 263 Q C 2.256 178.313 176.000 0.095 0.000 0.954 263 Q CA 1.345 57.248 55.803 0.165 0.000 0.885 263 Q CB -0.126 28.695 28.738 0.138 0.000 0.963 263 Q HN 0.652 nan 8.270 nan 0.000 0.471 264 S N 0.162 115.900 115.700 0.064 0.000 2.423 264 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 264 S C 1.823 176.394 174.600 -0.049 0.000 1.014 264 S CA 0.621 58.830 58.200 0.014 0.000 0.965 264 S CB -0.185 63.023 63.200 0.014 0.000 0.785 264 S HN 0.264 nan 8.310 nan 0.000 0.495 265 L N -1.359 119.808 121.223 -0.092 0.000 2.084 265 L HA 0.168 4.508 4.340 -0.000 0.000 0.202 265 L C 1.745 178.328 176.870 -0.479 0.000 1.074 265 L CA 1.091 55.719 54.840 -0.354 0.000 0.757 265 L CB -0.278 41.473 42.059 -0.514 0.000 0.918 265 L HN 0.304 nan 8.230 nan 0.000 0.444 266 Y N -0.503 119.836 120.300 0.065 0.000 2.481 266 Y HA 0.437 4.987 4.550 -0.000 0.000 0.247 266 Y C 1.187 177.125 175.900 0.064 0.000 1.151 266 Y CA 0.073 58.215 58.100 0.070 0.000 1.238 266 Y CB 0.273 38.788 38.460 0.091 0.000 1.179 266 Y HN 0.191 nan 8.280 nan 0.000 0.524 267 G N 0.000 108.891 108.800 0.152 0.000 5.446 267 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 267 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 267 G CA 0.000 45.167 45.100 0.112 0.000 0.502 267 G HN 0.000 nan 8.290 nan 0.000 0.925