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 1you_1_B DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.851 175.900 -0.081 0.000 1.272 104 Y CA 0.000 58.066 58.100 -0.056 0.000 1.940 104 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 105 N N 0.138 118.925 118.700 0.146 0.000 4.160 105 N HA 0.086 4.826 4.740 -0.001 0.000 0.301 105 N C -1.610 173.887 175.510 -0.022 0.000 2.203 105 N CA 0.308 53.375 53.050 0.028 0.000 2.758 105 N CB -0.247 38.212 38.487 -0.048 0.000 0.366 105 N HN 0.222 nan 8.380 nan 0.000 0.575 106 V N 3.290 123.199 119.914 -0.009 0.000 2.581 106 V HA 0.540 4.660 4.120 -0.001 0.000 0.303 106 V C 0.037 176.107 176.094 -0.039 0.000 1.041 106 V CA -0.607 61.658 62.300 -0.058 0.000 0.907 106 V CB 1.022 32.873 31.823 0.046 0.000 0.994 106 V HN 0.474 nan 8.190 nan 0.000 0.442 107 F N 5.859 125.820 119.950 0.018 0.000 2.612 107 F HA 0.169 4.696 4.527 -0.001 0.000 0.389 107 F C -1.186 174.611 175.800 -0.004 0.000 1.055 107 F CA -1.982 56.017 58.000 -0.001 0.000 1.232 107 F CB -0.580 38.415 39.000 -0.009 0.000 1.044 107 F HN 0.336 nan 8.300 nan 0.000 0.560 108 P HA -0.081 nan 4.420 nan 0.000 0.261 108 P C 1.062 178.391 177.300 0.048 0.000 1.165 108 P CA 0.054 63.200 63.100 0.078 0.000 0.759 108 P CB 0.462 32.187 31.700 0.041 0.000 0.772 109 R N 0.503 121.024 120.500 0.034 0.000 2.635 109 R HA -0.273 4.066 4.340 -0.001 0.000 0.186 109 R C 0.371 176.666 176.300 -0.008 0.000 0.733 109 R CA 2.450 58.557 56.100 0.011 0.000 0.667 109 R CB -0.724 29.579 30.300 0.004 0.000 0.758 109 R HN 0.699 nan 8.270 nan 0.000 0.395 110 T N -2.052 112.488 114.554 -0.023 0.000 2.983 110 T HA 0.251 4.601 4.350 -0.001 0.000 0.357 110 T C -1.391 173.263 174.700 -0.076 0.000 1.830 110 T CA -0.699 61.371 62.100 -0.050 0.000 1.080 110 T CB 0.748 69.581 68.868 -0.059 0.000 1.675 110 T HN 0.116 nan 8.240 nan 0.000 0.497 111 L N 4.311 125.477 121.223 -0.095 0.000 2.448 111 L HA 0.425 4.764 4.340 -0.001 0.000 0.278 111 L C 0.494 177.264 176.870 -0.167 0.000 1.201 111 L CA 0.173 54.929 54.840 -0.139 0.000 1.036 111 L CB -0.616 41.364 42.059 -0.132 0.000 1.325 111 L HN 0.459 nan 8.230 nan 0.000 0.441 112 K N 1.067 121.362 120.400 -0.176 0.000 2.555 112 K HA 0.398 4.718 4.320 -0.001 0.000 0.279 112 K C -1.570 175.005 176.600 -0.042 0.000 0.986 112 K CA -1.023 55.197 56.287 -0.112 0.000 0.880 112 K CB 1.023 33.401 32.500 -0.204 0.000 1.474 112 K HN -0.012 nan 8.250 nan 0.000 0.433 113 W N 1.369 122.873 121.300 0.341 0.000 2.170 113 W HA 0.138 4.798 4.660 -0.001 0.000 0.336 113 W C 1.059 177.712 176.519 0.224 0.000 1.283 113 W CA -0.094 57.387 57.345 0.227 0.000 1.224 113 W CB 1.189 30.718 29.460 0.116 0.000 1.132 113 W HN 0.766 nan 8.180 nan 0.000 0.571 114 S N 0.586 116.504 115.700 0.363 0.000 2.577 114 S HA 0.099 4.568 4.470 -0.001 0.000 0.219 114 S C 0.005 174.715 174.600 0.183 0.000 0.962 114 S CA -0.433 57.900 58.200 0.223 0.000 0.921 114 S CB -0.403 62.888 63.200 0.150 0.000 0.789 114 S HN 0.488 nan 8.310 nan 0.000 0.497 115 K N -0.045 120.472 120.400 0.196 0.000 2.464 115 K HA 0.473 4.793 4.320 -0.001 0.000 0.253 115 K C -0.112 176.467 176.600 -0.035 0.000 0.933 115 K CA -0.944 55.380 56.287 0.061 0.000 0.801 115 K CB 1.244 33.755 32.500 0.017 0.000 1.271 115 K HN -0.179 nan 8.250 nan 0.000 0.430 116 M N 0.704 120.248 119.600 -0.093 0.000 2.447 116 M HA 0.089 4.568 4.480 -0.001 0.000 0.264 116 M C -0.225 175.873 176.300 -0.336 0.000 1.095 116 M CA 0.562 55.739 55.300 -0.205 0.000 1.125 116 M CB -0.872 31.650 32.600 -0.129 0.000 1.389 116 M HN 0.519 nan 8.290 nan 0.000 0.459 117 N N 1.548 120.083 118.700 -0.276 0.000 2.469 117 N HA 0.357 5.097 4.740 -0.001 0.000 0.253 117 N C -1.037 174.256 175.510 -0.362 0.000 0.970 117 N CA -0.217 52.641 53.050 -0.320 0.000 0.940 117 N CB 1.991 40.356 38.487 -0.203 0.000 1.128 117 N HN 0.016 nan 8.380 nan 0.000 0.503 118 L N 1.461 122.382 121.223 -0.503 0.000 2.333 118 L HA 0.546 4.885 4.340 -0.001 0.000 0.269 118 L C 0.966 177.654 176.870 -0.303 0.000 1.010 118 L CA -0.610 53.936 54.840 -0.489 0.000 0.818 118 L CB 1.432 43.095 42.059 -0.660 0.000 1.306 118 L HN 0.461 nan 8.230 nan 0.000 0.430 119 T N -0.905 113.499 114.554 -0.249 0.000 2.940 119 T HA 0.802 5.151 4.350 -0.001 0.000 0.288 119 T C -0.723 173.913 174.700 -0.106 0.000 1.033 119 T CA -0.578 61.410 62.100 -0.187 0.000 1.033 119 T CB 1.954 70.719 68.868 -0.173 0.000 1.079 119 T HN 0.494 nan 8.240 nan 0.000 0.496 120 Y N -1.031 119.123 120.300 -0.243 0.000 2.597 120 Y HA 0.807 5.357 4.550 -0.001 0.000 0.340 120 Y C -0.912 174.894 175.900 -0.156 0.000 1.097 120 Y CA -1.545 56.423 58.100 -0.220 0.000 1.037 120 Y CB 1.748 40.002 38.460 -0.345 0.000 1.305 120 Y HN 0.960 nan 8.280 nan 0.000 0.463 121 R N 2.933 123.470 120.500 0.062 0.000 2.533 121 R HA 0.589 4.929 4.340 -0.001 0.000 0.288 121 R C -1.895 174.413 176.300 0.013 0.000 1.039 121 R CA -0.769 55.310 56.100 -0.034 0.000 0.909 121 R CB 1.399 31.680 30.300 -0.031 0.000 1.195 121 R HN 0.933 nan 8.270 nan 0.000 0.438 122 I N 5.822 126.381 120.570 -0.019 0.000 2.278 122 I HA 0.076 4.246 4.170 -0.001 0.000 0.296 122 I C 1.393 177.470 176.117 -0.066 0.000 1.121 122 I CA -0.440 60.795 61.300 -0.107 0.000 1.267 122 I CB 1.233 39.135 38.000 -0.164 0.000 1.447 122 I HN 0.485 nan 8.210 nan 0.000 0.509 123 V N 5.502 125.397 119.914 -0.032 0.000 2.295 123 V HA -0.205 3.915 4.120 -0.001 0.000 0.246 123 V C 0.815 176.965 176.094 0.094 0.000 1.049 123 V CA 1.766 64.093 62.300 0.045 0.000 1.024 123 V CB -0.952 30.905 31.823 0.057 0.000 0.648 123 V HN 1.012 nan 8.190 nan 0.000 0.447 124 N N -2.492 116.248 118.700 0.068 0.000 3.204 124 N HA 0.361 5.101 4.740 -0.001 0.000 0.285 124 N C -1.547 173.980 175.510 0.028 0.000 1.536 124 N CA -0.907 52.248 53.050 0.173 0.000 0.832 124 N CB 1.088 39.702 38.487 0.212 0.000 1.645 124 N HN 0.044 nan 8.380 nan 0.000 0.586 125 Y N -1.234 119.103 120.300 0.061 0.000 2.462 125 Y HA 0.524 5.074 4.550 -0.001 0.000 0.346 125 Y C 0.644 176.213 175.900 -0.551 0.000 0.976 125 Y CA -0.818 57.160 58.100 -0.204 0.000 1.044 125 Y CB 2.245 40.434 38.460 -0.451 0.000 1.230 125 Y HN 0.628 nan 8.280 nan 0.000 0.455 126 T N 3.303 117.165 114.554 -1.153 0.000 2.918 126 T HA 0.137 4.487 4.350 -0.001 0.000 0.302 126 T C -1.756 172.771 174.700 -0.288 0.000 1.045 126 T CA -1.376 60.201 62.100 -0.873 0.000 1.114 126 T CB 0.661 68.863 68.868 -1.110 0.000 0.965 126 T HN 0.450 nan 8.240 nan 0.000 0.540 127 P HA 0.065 nan 4.420 nan 0.000 0.230 127 P C 0.572 177.859 177.300 -0.022 0.000 1.158 127 P CA 0.503 63.579 63.100 -0.041 0.000 0.769 127 P CB 0.193 31.887 31.700 -0.011 0.000 0.807 128 D N -1.498 118.886 120.400 -0.026 0.000 2.323 128 D HA 0.110 4.750 4.640 -0.001 0.000 0.209 128 D C 0.843 177.154 176.300 0.018 0.000 0.973 128 D CA 0.920 54.928 54.000 0.014 0.000 0.874 128 D CB 0.149 40.989 40.800 0.068 0.000 0.930 128 D HN 0.241 nan 8.370 nan 0.000 0.521 129 M N -0.794 118.807 119.600 0.002 0.000 2.575 129 M HA 0.199 4.679 4.480 -0.001 0.000 0.284 129 M C -0.092 176.231 176.300 0.038 0.000 1.253 129 M CA -0.780 54.530 55.300 0.018 0.000 0.861 129 M CB 2.537 35.141 32.600 0.007 0.000 1.733 129 M HN -0.269 nan 8.290 nan 0.000 0.462 130 T N -3.084 111.503 114.554 0.056 0.000 2.802 130 T HA 0.159 4.509 4.350 -0.001 0.000 0.305 130 T C 0.960 175.751 174.700 0.151 0.000 1.053 130 T CA -0.091 62.066 62.100 0.096 0.000 1.058 130 T CB 0.416 69.321 68.868 0.062 0.000 0.988 130 T HN 0.663 nan 8.240 nan 0.000 0.539 131 H N 0.214 119.242 119.070 -0.070 0.000 2.319 131 H HA -0.132 4.423 4.556 -0.001 0.000 0.297 131 H C 2.633 178.014 175.328 0.089 0.000 1.097 131 H CA 1.760 57.728 56.048 -0.133 0.000 1.285 131 H CB -0.164 29.339 29.762 -0.432 0.000 1.368 131 H HN 0.741 nan 8.280 nan 0.000 0.495 132 S N 0.541 116.346 115.700 0.175 0.000 2.368 132 S HA -0.160 4.310 4.470 -0.001 0.000 0.225 132 S C 1.932 176.600 174.600 0.114 0.000 1.030 132 S CA 1.328 59.610 58.200 0.138 0.000 0.999 132 S CB -0.069 63.181 63.200 0.085 0.000 0.844 132 S HN 0.432 nan 8.310 nan 0.000 0.459 133 E N 0.092 120.342 120.200 0.084 0.000 2.085 133 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 133 E C 2.139 178.743 176.600 0.007 0.000 0.994 133 E CA 1.476 57.901 56.400 0.042 0.000 0.801 133 E CB -0.235 29.483 29.700 0.030 0.000 0.743 133 E HN 0.401 nan 8.360 nan 0.000 0.453 134 V N 1.271 121.207 119.914 0.036 0.000 2.307 134 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 134 V C 1.995 178.057 176.094 -0.054 0.000 1.045 134 V CA 2.005 64.259 62.300 -0.077 0.000 1.024 134 V CB -0.454 31.443 31.823 0.123 0.000 0.651 134 V HN 0.237 nan 8.190 nan 0.000 0.449 135 E N -0.048 120.275 120.200 0.205 0.000 2.058 135 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 135 E C 2.293 179.013 176.600 0.200 0.000 0.997 135 E CA 1.443 58.012 56.400 0.282 0.000 0.801 135 E CB -0.209 29.669 29.700 0.298 0.000 0.746 135 E HN 0.497 nan 8.360 nan 0.000 0.450 136 K N 0.255 120.727 120.400 0.119 0.000 2.103 136 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 136 K C 2.080 178.713 176.600 0.055 0.000 1.048 136 K CA 1.161 57.498 56.287 0.084 0.000 0.930 136 K CB -0.107 32.417 32.500 0.041 0.000 0.716 136 K HN 0.097 nan 8.250 nan 0.000 0.444 137 A N 0.388 123.192 122.820 -0.028 0.000 1.898 137 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 137 A C 1.837 179.444 177.584 0.038 0.000 1.181 137 A CA 1.195 53.202 52.037 -0.049 0.000 0.620 137 A CB -0.573 18.273 19.000 -0.256 0.000 0.819 137 A HN 0.182 nan 8.150 nan 0.000 0.442 138 F N 0.194 120.213 119.950 0.115 0.000 2.186 138 F HA -0.025 4.502 4.527 -0.001 0.000 0.299 138 F C 2.224 178.141 175.800 0.194 0.000 1.090 138 F CA 1.322 59.404 58.000 0.137 0.000 1.307 138 F CB -0.444 38.618 39.000 0.103 0.000 1.019 138 F HN 0.174 nan 8.300 nan 0.000 0.489 139 K N 0.657 121.291 120.400 0.391 0.000 2.026 139 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 139 K C 2.102 178.882 176.600 0.300 0.000 1.048 139 K CA 1.257 57.760 56.287 0.360 0.000 0.929 139 K CB -0.063 32.615 32.500 0.297 0.000 0.713 139 K HN 0.135 nan 8.250 nan 0.000 0.439 140 K N -0.007 120.532 120.400 0.230 0.000 2.147 140 K HA -0.119 4.201 4.320 -0.001 0.000 0.205 140 K C 2.092 178.948 176.600 0.426 0.000 1.049 140 K CA 1.090 57.479 56.287 0.170 0.000 0.936 140 K CB -0.089 32.291 32.500 -0.199 0.000 0.722 140 K HN 0.180 nan 8.250 nan 0.000 0.446 141 A N 0.747 123.873 122.820 0.510 0.000 1.902 141 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 141 A C 1.862 179.589 177.584 0.239 0.000 1.181 141 A CA 1.276 53.498 52.037 0.309 0.000 0.623 141 A CB -0.553 18.559 19.000 0.187 0.000 0.818 141 A HN 0.174 nan 8.150 nan 0.000 0.443 142 F N -0.203 119.860 119.950 0.188 0.000 2.293 142 F HA 0.045 4.571 4.527 -0.001 0.000 0.297 142 F C 2.193 178.045 175.800 0.087 0.000 1.089 142 F CA 1.370 59.273 58.000 -0.161 0.000 1.377 142 F CB -0.105 38.439 39.000 -0.761 0.000 1.051 142 F HN 0.139 nan 8.300 nan 0.000 0.511 143 K N 0.553 121.156 120.400 0.338 0.000 2.057 143 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 143 K C 2.120 178.857 176.600 0.229 0.000 1.049 143 K CA 1.301 57.759 56.287 0.285 0.000 0.931 143 K CB -0.417 32.212 32.500 0.216 0.000 0.714 143 K HN 0.031 nan 8.250 nan 0.000 0.440 144 V N 0.320 120.331 119.914 0.163 0.000 2.285 144 V HA -0.329 3.790 4.120 -0.001 0.000 0.260 144 V C 1.815 177.832 176.094 -0.128 0.000 1.089 144 V CA 2.601 64.881 62.300 -0.034 0.000 1.082 144 V CB -0.551 31.161 31.823 -0.185 0.000 0.681 144 V HN 0.490 nan 8.190 nan 0.000 0.452 145 W N -0.432 121.023 121.300 0.258 0.000 2.574 145 W HA 0.019 4.679 4.660 -0.000 0.000 0.282 145 W C 2.840 179.533 176.519 0.290 0.000 1.197 145 W CA 0.855 58.363 57.345 0.271 0.000 1.376 145 W CB -0.851 28.788 29.460 0.298 0.000 1.091 145 W HN 0.261 nan 8.180 nan 0.000 0.569 146 S N -0.074 115.978 115.700 0.587 0.000 2.419 146 S HA -0.204 4.266 4.470 -0.001 0.000 0.233 146 S C 1.314 176.057 174.600 0.238 0.000 1.016 146 S CA 1.620 60.052 58.200 0.386 0.000 0.974 146 S CB -0.577 62.872 63.200 0.416 0.000 0.786 146 S HN 0.092 nan 8.310 nan 0.000 0.492 147 D N 1.397 121.926 120.400 0.215 0.000 2.263 147 D HA -0.040 4.599 4.640 -0.001 0.000 0.208 147 D C 1.551 177.923 176.300 0.120 0.000 0.971 147 D CA 1.417 55.500 54.000 0.138 0.000 0.867 147 D CB 0.049 40.911 40.800 0.104 0.000 0.929 147 D HN 0.615 nan 8.370 nan 0.000 0.492 148 V N -3.009 116.998 119.914 0.155 0.000 3.166 148 V HA 0.400 4.519 4.120 -0.001 0.000 0.332 148 V C 0.112 176.308 176.094 0.171 0.000 1.434 148 V CA 0.155 62.540 62.300 0.141 0.000 1.121 148 V CB 0.210 32.107 31.823 0.123 0.000 1.062 148 V HN 0.053 nan 8.190 nan 0.000 0.489 149 T N -3.666 110.993 114.554 0.175 0.000 2.739 149 T HA 0.596 4.946 4.350 -0.001 0.000 0.303 149 T C -2.925 171.842 174.700 0.111 0.000 1.389 149 T CA -0.598 61.608 62.100 0.176 0.000 1.001 149 T CB 1.470 70.480 68.868 0.238 0.000 1.436 149 T HN -0.029 nan 8.240 nan 0.000 0.500 150 P HA 0.288 nan 4.420 nan 0.000 0.249 150 P C 0.178 177.434 177.300 -0.073 0.000 1.229 150 P CA -0.377 62.734 63.100 0.018 0.000 0.788 150 P CB -0.101 31.616 31.700 0.028 0.000 1.072 151 L N 1.439 122.581 121.223 -0.134 0.000 2.653 151 L HA -0.049 4.291 4.340 -0.001 0.000 0.288 151 L C 0.710 177.334 176.870 -0.409 0.000 1.243 151 L CA 1.212 55.832 54.840 -0.368 0.000 0.906 151 L CB -1.093 40.765 42.059 -0.335 0.000 1.154 151 L HN 0.139 nan 8.230 nan 0.000 0.498 152 N N 3.485 121.807 118.700 -0.630 0.000 2.321 152 N HA 0.536 5.276 4.740 -0.001 0.000 0.290 152 N C -1.373 173.656 175.510 -0.801 0.000 1.212 152 N CA -0.381 52.379 53.050 -0.482 0.000 0.767 152 N CB 2.123 40.477 38.487 -0.221 0.000 1.494 152 N HN 0.183 nan 8.380 nan 0.000 0.479 153 F N 0.162 120.020 119.950 -0.154 0.000 2.557 153 F HA 0.363 4.890 4.527 -0.001 0.000 0.316 153 F C -0.032 175.666 175.800 -0.170 0.000 1.141 153 F CA -0.359 57.488 58.000 -0.255 0.000 0.922 153 F CB 2.174 40.902 39.000 -0.454 0.000 1.194 153 F HN 0.128 nan 8.300 nan 0.000 0.443 154 T N 2.695 117.211 114.554 -0.064 0.000 2.863 154 T HA 0.451 4.801 4.350 -0.001 0.000 0.285 154 T C -0.574 173.828 174.700 -0.495 0.000 1.009 154 T CA -0.827 61.169 62.100 -0.173 0.000 0.989 154 T CB 2.037 70.819 68.868 -0.143 0.000 1.004 154 T HN 0.499 nan 8.240 nan 0.000 0.455 155 R N 2.006 122.151 120.500 -0.591 0.000 2.357 155 R HA 0.542 4.881 4.340 -0.001 0.000 0.296 155 R C -1.287 174.790 176.300 -0.371 0.000 1.052 155 R CA -0.611 54.962 56.100 -0.880 0.000 0.988 155 R CB 0.338 30.204 30.300 -0.723 0.000 1.025 155 R HN 0.358 nan 8.270 nan 0.000 0.469 156 L N 3.365 124.375 121.223 -0.355 0.000 2.329 156 L HA 0.284 4.624 4.340 -0.001 0.000 0.279 156 L C 0.881 177.691 176.870 -0.099 0.000 1.014 156 L CA -0.164 54.604 54.840 -0.120 0.000 0.814 156 L CB 1.763 43.751 42.059 -0.117 0.000 1.257 156 L HN 0.715 nan 8.230 nan 0.000 0.424 157 H N 0.566 119.604 119.070 -0.053 0.000 2.563 157 H HA 0.166 4.722 4.556 -0.001 0.000 0.264 157 H C -0.707 174.636 175.328 0.024 0.000 0.957 157 H CA 0.453 56.503 56.048 0.003 0.000 1.173 157 H CB 0.825 30.597 29.762 0.018 0.000 1.420 157 H HN 0.770 nan 8.280 nan 0.000 0.551 158 D N -1.975 118.482 120.400 0.095 0.000 2.738 158 D HA 0.383 5.023 4.640 -0.001 0.000 0.308 158 D C 0.449 176.771 176.300 0.036 0.000 1.311 158 D CA -0.062 53.977 54.000 0.067 0.000 0.799 158 D CB 0.844 41.689 40.800 0.075 0.000 1.332 158 D HN 0.172 nan 8.370 nan 0.000 0.441 159 G N -1.019 107.800 108.800 0.031 0.000 2.632 159 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.224 159 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.224 159 G C -0.945 173.963 174.900 0.013 0.000 1.341 159 G CA -0.261 44.849 45.100 0.018 0.000 0.880 159 G HN 0.763 nan 8.290 nan 0.000 0.566 160 I N 1.798 122.370 120.570 0.003 0.000 2.336 160 I HA 0.600 4.769 4.170 -0.001 0.000 0.292 160 I C 0.939 177.048 176.117 -0.013 0.000 0.991 160 I CA 0.056 61.356 61.300 0.001 0.000 1.227 160 I CB 0.735 38.733 38.000 -0.003 0.000 1.366 160 I HN 1.068 nan 8.210 nan 0.000 0.466 161 A N 5.357 128.171 122.820 -0.010 0.000 2.322 161 A HA 0.419 4.739 4.320 -0.001 0.000 0.327 161 A C 0.800 178.374 177.584 -0.016 0.000 1.134 161 A CA -0.577 51.439 52.037 -0.035 0.000 0.831 161 A CB 0.959 19.933 19.000 -0.044 0.000 1.288 161 A HN 0.734 nan 8.150 nan 0.000 0.472 162 D N -0.054 120.302 120.400 -0.073 0.000 2.123 162 D HA -0.095 4.545 4.640 -0.001 0.000 0.196 162 D C 0.204 176.526 176.300 0.037 0.000 0.992 162 D CA 1.748 55.693 54.000 -0.091 0.000 0.833 162 D CB 0.027 40.547 40.800 -0.467 0.000 0.954 162 D HN 0.469 nan 8.370 nan 0.000 0.455 163 I N 1.643 122.225 120.570 0.020 0.000 2.390 163 I HA 0.141 4.310 4.170 -0.001 0.000 0.283 163 I C -0.309 175.872 176.117 0.106 0.000 1.016 163 I CA -0.358 61.004 61.300 0.103 0.000 1.151 163 I CB 1.462 39.509 38.000 0.078 0.000 1.293 163 I HN -0.280 nan 8.210 nan 0.000 0.458 164 M N 7.473 127.151 119.600 0.130 0.000 2.061 164 M HA 0.483 4.962 4.480 -0.001 0.000 0.346 164 M C -0.462 175.909 176.300 0.118 0.000 1.112 164 M CA -0.345 55.027 55.300 0.119 0.000 1.021 164 M CB 1.288 33.980 32.600 0.154 0.000 1.530 164 M HN 0.390 nan 8.290 nan 0.000 0.437 165 I N 3.108 123.695 120.570 0.029 0.000 2.336 165 I HA 0.405 4.574 4.170 -0.001 0.000 0.292 165 I C 0.239 176.314 176.117 -0.069 0.000 0.991 165 I CA -0.168 61.092 61.300 -0.066 0.000 1.227 165 I CB 1.405 39.164 38.000 -0.402 0.000 1.366 165 I HN 0.715 nan 8.210 nan 0.000 0.466 166 S N 4.956 120.641 115.700 -0.026 0.000 2.588 166 S HA 0.675 5.144 4.470 -0.001 0.000 0.275 166 S C -0.979 173.515 174.600 -0.178 0.000 1.130 166 S CA -0.863 57.298 58.200 -0.065 0.000 0.855 166 S CB 1.504 64.706 63.200 0.004 0.000 1.116 166 S HN 0.278 nan 8.310 nan 0.000 0.472 167 F N 0.585 120.572 119.950 0.063 0.000 2.421 167 F HA 0.790 5.317 4.527 -0.001 0.000 0.337 167 F C 1.046 176.884 175.800 0.063 0.000 1.105 167 F CA 0.209 58.251 58.000 0.069 0.000 1.049 167 F CB 2.260 41.274 39.000 0.023 0.000 1.139 167 F HN 1.083 nan 8.300 nan 0.000 0.479 168 G N 2.806 111.768 108.800 0.270 0.000 2.732 168 G HA2 0.559 4.518 3.960 -0.001 0.000 0.296 168 G HA3 0.559 4.518 3.960 -0.001 0.000 0.296 168 G C -1.770 173.326 174.900 0.328 0.000 1.448 168 G CA -0.849 44.396 45.100 0.241 0.000 0.911 168 G HN 0.787 nan 8.290 nan 0.000 0.528 169 I N -1.021 119.737 120.570 0.314 0.000 2.460 169 I HA 0.743 4.913 4.170 -0.001 0.000 0.298 169 I C 0.461 176.803 176.117 0.374 0.000 0.989 169 I CA -0.863 60.635 61.300 0.330 0.000 1.173 169 I CB 1.839 39.959 38.000 0.199 0.000 1.338 169 I HN 0.571 nan 8.210 nan 0.000 0.456 170 K N 2.646 123.290 120.400 0.406 0.000 1.844 170 K HA -0.204 4.115 4.320 -0.001 0.000 0.160 170 K C -0.232 176.534 176.600 0.276 0.000 1.448 170 K CA 1.197 57.655 56.287 0.286 0.000 0.446 170 K CB -1.175 31.432 32.500 0.178 0.000 0.635 170 K HN 0.835 nan 8.250 nan 0.000 0.848 171 E N 3.083 123.372 120.200 0.149 0.000 2.299 171 E HA 0.014 4.363 4.350 -0.001 0.000 0.272 171 E C 0.878 177.523 176.600 0.077 0.000 1.043 171 E CA 0.392 56.821 56.400 0.048 0.000 0.895 171 E CB -0.032 29.671 29.700 0.005 0.000 1.011 171 E HN 0.637 nan 8.360 nan 0.000 0.432 172 H N 1.362 120.424 119.070 -0.013 0.000 2.865 172 H HA 0.285 4.841 4.556 -0.001 0.000 0.247 172 H C 0.660 175.961 175.328 -0.045 0.000 1.181 172 H CA 0.096 56.138 56.048 -0.009 0.000 0.975 172 H CB 0.375 30.148 29.762 0.017 0.000 1.899 172 H HN 0.655 nan 8.280 nan 0.000 0.651 173 G N 1.568 110.196 108.800 -0.287 0.000 2.135 173 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.183 173 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.183 173 G C -0.748 173.976 174.900 -0.292 0.000 1.004 173 G CA 0.106 45.076 45.100 -0.217 0.000 0.677 173 G HN 0.824 nan 8.290 nan 0.000 0.512 174 D N -2.112 118.047 120.400 -0.402 0.000 2.768 174 D HA 0.435 5.075 4.640 -0.001 0.000 0.327 174 D C 0.368 176.443 176.300 -0.376 0.000 1.302 174 D CA -1.173 52.607 54.000 -0.366 0.000 0.897 174 D CB -0.237 40.563 40.800 0.001 0.000 1.420 174 D HN -0.056 nan 8.370 nan 0.000 0.494 175 F N -1.181 118.644 119.950 -0.210 0.000 2.804 175 F HA 0.162 4.689 4.527 -0.001 0.000 0.303 175 F C 0.160 175.562 175.800 -0.663 0.000 1.154 175 F CA -0.091 57.659 58.000 -0.416 0.000 1.401 175 F CB 0.058 38.772 39.000 -0.478 0.000 1.106 175 F HN 0.125 nan 8.300 nan 0.000 0.568 176 Y N 0.867 121.063 120.300 -0.173 0.000 2.635 176 Y HA 0.277 4.826 4.550 -0.001 0.000 0.373 176 Y C -2.253 173.442 175.900 -0.342 0.000 1.000 176 Y CA -3.482 54.397 58.100 -0.367 0.000 1.219 176 Y CB -0.788 37.123 38.460 -0.914 0.000 1.294 176 Y HN -0.139 nan 8.280 nan 0.000 0.612 177 P HA -0.088 nan 4.420 nan 0.000 0.265 177 P C -0.241 177.069 177.300 0.017 0.000 1.187 177 P CA 0.394 63.467 63.100 -0.045 0.000 0.766 177 P CB 0.815 32.516 31.700 0.002 0.000 0.820 178 F N 1.612 121.718 119.950 0.260 0.000 2.362 178 F HA 0.191 4.717 4.527 -0.000 0.000 0.311 178 F C 1.589 177.454 175.800 0.109 0.000 1.161 178 F CA 0.095 58.195 58.000 0.166 0.000 1.085 178 F CB 0.182 39.270 39.000 0.147 0.000 1.311 178 F HN 0.318 nan 8.300 nan 0.000 0.524 179 D N -1.341 119.245 120.400 0.310 0.000 2.582 179 D HA 0.359 4.998 4.640 -0.001 0.000 0.246 179 D C 0.632 176.996 176.300 0.107 0.000 1.334 179 D CA 0.292 54.391 54.000 0.166 0.000 0.805 179 D CB 0.044 40.922 40.800 0.129 0.000 1.087 179 D HN 0.784 nan 8.370 nan 0.000 0.499 180 G N 1.049 109.914 108.800 0.108 0.000 2.725 180 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.220 180 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.220 180 G C -2.672 172.235 174.900 0.012 0.000 1.357 180 G CA -0.763 44.370 45.100 0.055 0.000 0.866 180 G HN 0.223 nan 8.290 nan 0.000 0.548 181 P HA 0.332 nan 4.420 nan 0.000 0.268 181 P C 0.914 178.198 177.300 -0.027 0.000 1.208 181 P CA 1.476 64.555 63.100 -0.036 0.000 0.777 181 P CB 0.532 32.214 31.700 -0.031 0.000 0.875 182 S N 0.075 115.757 115.700 -0.030 0.000 3.160 182 S HA -0.139 4.331 4.470 -0.001 0.000 0.634 182 S C 0.984 175.556 174.600 -0.048 0.000 2.861 182 S CA 0.544 58.732 58.200 -0.019 0.000 3.097 182 S CB -2.418 60.793 63.200 0.018 0.000 0.331 182 S HN 1.197 nan 8.310 nan 0.000 1.767 183 G N 0.704 109.489 108.800 -0.025 0.000 2.614 183 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.303 183 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.303 183 G C 0.016 174.899 174.900 -0.027 0.000 1.270 183 G CA 0.615 45.709 45.100 -0.011 0.000 0.988 183 G HN 2.063 nan 8.290 nan 0.000 0.551 184 L N 1.679 122.926 121.223 0.040 0.000 2.584 184 L HA 0.350 4.690 4.340 -0.001 0.000 0.272 184 L C 1.653 178.532 176.870 0.015 0.000 1.195 184 L CA 0.784 55.678 54.840 0.090 0.000 0.920 184 L CB 0.377 42.575 42.059 0.232 0.000 1.173 184 L HN 0.487 nan 8.230 nan 0.000 0.489 185 L N 4.757 125.930 121.223 -0.083 0.000 2.202 185 L HA 0.395 4.734 4.340 -0.001 0.000 0.205 185 L C 0.862 177.710 176.870 -0.036 0.000 1.083 185 L CA 0.589 55.318 54.840 -0.186 0.000 0.790 185 L CB -0.476 41.363 42.059 -0.367 0.000 0.942 185 L HN 0.781 nan 8.230 nan 0.000 0.452 186 A N -0.828 122.025 122.820 0.054 0.000 2.586 186 A HA 0.639 4.959 4.320 -0.001 0.000 0.290 186 A C -1.658 176.003 177.584 0.130 0.000 1.086 186 A CA -0.519 51.512 52.037 -0.010 0.000 0.665 186 A CB 1.137 19.855 19.000 -0.470 0.000 1.279 186 A HN 0.437 nan 8.150 nan 0.000 0.423 187 H N -1.664 117.302 119.070 -0.173 0.000 3.012 187 H HA 0.886 5.442 4.556 -0.001 0.000 0.367 187 H C -0.741 174.241 175.328 -0.576 0.000 1.211 187 H CA -0.359 55.465 56.048 -0.373 0.000 1.139 187 H CB 1.615 31.082 29.762 -0.492 0.000 1.838 187 H HN 1.323 nan 8.280 nan 0.000 0.550 188 A N 1.840 124.305 122.820 -0.593 0.000 2.380 188 A HA 0.652 4.971 4.320 -0.001 0.000 0.315 188 A C -1.572 175.666 177.584 -0.577 0.000 1.101 188 A CA -0.779 50.911 52.037 -0.580 0.000 0.771 188 A CB 0.853 19.714 19.000 -0.232 0.000 1.287 188 A HN 0.452 nan 8.150 nan 0.000 0.436 189 F N 1.107 120.915 119.950 -0.235 0.000 2.399 189 F HA 0.512 5.039 4.527 -0.001 0.000 0.334 189 F C -1.975 173.768 175.800 -0.095 0.000 1.097 189 F CA -2.045 55.861 58.000 -0.157 0.000 1.076 189 F CB 1.055 40.003 39.000 -0.087 0.000 1.162 189 F HN 0.294 nan 8.300 nan 0.000 0.495 190 P HA 0.112 nan 4.420 nan 0.000 0.271 190 P C -2.569 174.664 177.300 -0.112 0.000 1.233 190 P CA -0.939 62.147 63.100 -0.023 0.000 0.789 190 P CB -0.075 31.588 31.700 -0.062 0.000 0.951 191 P HA 0.253 nan 4.420 nan 0.000 0.266 191 P C 0.012 176.891 177.300 -0.703 0.000 1.193 191 P CA 0.939 63.506 63.100 -0.889 0.000 0.770 191 P CB 0.168 31.213 31.700 -1.091 0.000 0.836 192 G N 1.572 109.830 108.800 -0.903 0.000 2.358 192 G HA2 0.378 4.338 3.960 -0.001 0.000 0.301 192 G HA3 0.378 4.338 3.960 -0.001 0.000 0.301 192 G C -3.417 171.366 174.900 -0.195 0.000 1.539 192 G CA -0.815 44.048 45.100 -0.395 0.000 0.893 192 G HN 0.269 nan 8.290 nan 0.000 0.636 193 P HA 0.427 nan 4.420 nan 0.000 0.278 193 P C 0.511 177.773 177.300 -0.063 0.000 1.266 193 P CA -0.139 62.965 63.100 0.008 0.000 0.807 193 P CB 1.092 32.797 31.700 0.008 0.000 1.094 194 N N -0.879 117.761 118.700 -0.099 0.000 2.349 194 N HA -0.272 4.467 4.740 -0.001 0.000 0.190 194 N C 1.108 176.437 175.510 -0.302 0.000 0.638 194 N CA 1.668 54.545 53.050 -0.288 0.000 1.509 194 N CB -1.883 36.365 38.487 -0.400 0.000 1.496 194 N HN 0.475 nan 8.380 nan 0.000 0.396 195 Y N 1.932 122.125 120.300 -0.179 0.000 2.523 195 Y HA 0.342 4.892 4.550 -0.001 0.000 0.279 195 Y C 1.921 177.709 175.900 -0.186 0.000 1.139 195 Y CA 0.465 58.389 58.100 -0.294 0.000 1.296 195 Y CB -0.231 37.766 38.460 -0.771 0.000 1.045 195 Y HN 0.442 nan 8.280 nan 0.000 0.538 196 G N -0.042 108.773 108.800 0.026 0.000 2.305 196 G HA2 0.344 4.303 3.960 -0.001 0.000 0.243 196 G HA3 0.344 4.303 3.960 -0.001 0.000 0.243 196 G C 1.119 176.197 174.900 0.298 0.000 1.288 196 G CA 0.532 45.685 45.100 0.088 0.000 0.901 196 G HN 0.619 nan 8.290 nan 0.000 0.516 197 G N 2.302 111.323 108.800 0.367 0.000 2.284 197 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.230 197 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.230 197 G C 0.253 175.340 174.900 0.313 0.000 1.021 197 G CA 0.264 45.659 45.100 0.492 0.000 0.619 197 G HN 0.792 nan 8.290 nan 0.000 0.510 198 D N 1.381 121.971 120.400 0.316 0.000 2.399 198 D HA 0.588 5.227 4.640 -0.001 0.000 0.241 198 D C 0.501 176.763 176.300 -0.063 0.000 1.133 198 D CA 1.261 55.387 54.000 0.210 0.000 0.890 198 D CB 1.355 42.345 40.800 0.317 0.000 1.201 198 D HN 1.019 nan 8.370 nan 0.000 0.432 199 A N 2.305 125.043 122.820 -0.136 0.000 2.381 199 A HA 0.510 4.830 4.320 -0.001 0.000 0.299 199 A C -1.154 176.274 177.584 -0.260 0.000 1.049 199 A CA -0.659 51.172 52.037 -0.344 0.000 0.715 199 A CB 0.892 19.839 19.000 -0.088 0.000 1.222 199 A HN 0.684 nan 8.150 nan 0.000 0.428 200 H N 0.729 119.404 119.070 -0.657 0.000 2.538 200 H HA 0.618 5.174 4.556 -0.001 0.000 0.353 200 H C -1.558 173.382 175.328 -0.646 0.000 1.109 200 H CA -0.527 55.251 56.048 -0.450 0.000 1.192 200 H CB 1.955 31.528 29.762 -0.315 0.000 1.555 200 H HN 0.568 nan 8.280 nan 0.000 0.518 201 F N 0.738 120.564 119.950 -0.207 0.000 2.520 201 F HA 0.120 4.646 4.527 -0.001 0.000 0.322 201 F C 0.223 175.799 175.800 -0.373 0.000 1.103 201 F CA -1.003 56.779 58.000 -0.363 0.000 0.926 201 F CB 1.415 39.876 39.000 -0.899 0.000 1.154 201 F HN 0.492 nan 8.300 nan 0.000 0.453 202 D N 1.846 121.976 120.400 -0.451 0.000 2.343 202 D HA 0.021 4.661 4.640 -0.001 0.000 0.255 202 D C 0.325 176.790 176.300 0.274 0.000 1.187 202 D CA 0.252 53.860 54.000 -0.654 0.000 0.875 202 D CB 0.754 41.037 40.800 -0.861 0.000 1.136 202 D HN 0.457 nan 8.370 nan 0.000 0.469 203 D N 2.385 122.943 120.400 0.263 0.000 2.319 203 D HA -0.032 4.607 4.640 -0.001 0.000 0.230 203 D C 0.158 176.555 176.300 0.162 0.000 1.094 203 D CA 0.119 54.318 54.000 0.332 0.000 0.856 203 D CB 0.368 41.318 40.800 0.250 0.000 0.915 203 D HN 0.433 nan 8.370 nan 0.000 0.517 204 D N 0.184 120.631 120.400 0.078 0.000 2.339 204 D HA -0.018 4.622 4.640 -0.001 0.000 0.217 204 D C 0.414 176.669 176.300 -0.075 0.000 1.050 204 D CA 0.250 54.257 54.000 0.012 0.000 0.856 204 D CB 0.608 41.421 40.800 0.022 0.000 0.922 204 D HN 0.196 nan 8.370 nan 0.000 0.518 205 E N 0.390 120.490 120.200 -0.167 0.000 2.349 205 E HA 0.092 4.442 4.350 -0.001 0.000 0.262 205 E C 0.315 176.649 176.600 -0.443 0.000 1.088 205 E CA -0.067 56.069 56.400 -0.440 0.000 0.899 205 E CB 0.896 29.967 29.700 -1.049 0.000 1.044 205 E HN -0.138 nan 8.360 nan 0.000 0.420 206 T N 1.571 115.897 114.554 -0.380 0.000 2.811 206 T HA 0.313 4.663 4.350 -0.001 0.000 0.309 206 T C -0.882 173.632 174.700 -0.309 0.000 1.005 206 T CA -0.666 61.271 62.100 -0.270 0.000 0.955 206 T CB -0.348 68.430 68.868 -0.150 0.000 0.970 206 T HN 0.252 nan 8.240 nan 0.000 0.496 207 W N 3.269 124.579 121.300 0.016 0.000 2.272 207 W HA 0.513 5.172 4.660 -0.001 0.000 0.318 207 W C 0.914 177.423 176.519 -0.018 0.000 1.255 207 W CA -0.515 56.838 57.345 0.013 0.000 1.200 207 W CB 1.068 30.523 29.460 -0.008 0.000 1.170 207 W HN 0.517 nan 8.180 nan 0.000 0.549 208 T N 0.418 115.121 114.554 0.248 0.000 2.916 208 T HA 0.231 4.581 4.350 -0.001 0.000 0.305 208 T C 0.828 175.620 174.700 0.153 0.000 1.119 208 T CA -0.381 61.800 62.100 0.135 0.000 1.008 208 T CB 1.232 70.132 68.868 0.054 0.000 1.129 208 T HN 0.430 nan 8.240 nan 0.000 0.480 209 S N 1.958 117.719 115.700 0.101 0.000 2.558 209 S HA 0.204 4.673 4.470 -0.001 0.000 0.217 209 S C 1.035 175.716 174.600 0.134 0.000 0.975 209 S CA 0.371 58.632 58.200 0.100 0.000 0.912 209 S CB 0.016 63.248 63.200 0.054 0.000 0.776 209 S HN 0.453 nan 8.310 nan 0.000 0.526 210 S N 0.668 116.438 115.700 0.116 0.000 3.896 210 S HA 0.470 4.940 4.470 -0.001 0.000 0.187 210 S C 1.101 175.710 174.600 0.014 0.000 1.007 210 S CA 0.056 58.323 58.200 0.113 0.000 1.499 210 S CB 0.254 63.471 63.200 0.028 0.000 0.986 210 S HN 0.408 nan 8.310 nan 0.000 0.827 211 S N -0.388 115.191 115.700 -0.201 0.000 2.651 211 S HA 0.308 4.778 4.470 -0.001 0.000 0.259 211 S C 0.099 174.521 174.600 -0.298 0.000 1.073 211 S CA -0.199 57.698 58.200 -0.506 0.000 1.090 211 S CB 0.003 62.661 63.200 -0.903 0.000 1.042 211 S HN 0.292 nan 8.310 nan 0.000 0.581 212 K N 2.120 122.406 120.400 -0.190 0.000 2.171 212 K HA 0.473 4.793 4.320 -0.001 0.000 0.274 212 K C 0.462 176.956 176.600 -0.176 0.000 1.110 212 K CA 0.740 56.927 56.287 -0.166 0.000 0.952 212 K CB -0.421 32.008 32.500 -0.118 0.000 1.309 212 K HN 0.499 nan 8.250 nan 0.000 0.414 213 G N 2.652 111.290 108.800 -0.271 0.000 2.378 213 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.198 213 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.198 213 G C -1.592 173.004 174.900 -0.507 0.000 1.223 213 G CA -0.877 43.981 45.100 -0.404 0.000 1.088 213 G HN 0.395 nan 8.290 nan 0.000 0.530 214 Y N 1.577 121.666 120.300 -0.352 0.000 2.320 214 Y HA 0.478 5.027 4.550 -0.001 0.000 0.334 214 Y C 1.063 176.992 175.900 0.048 0.000 1.055 214 Y CA -0.527 57.333 58.100 -0.401 0.000 1.143 214 Y CB 1.210 39.237 38.460 -0.722 0.000 1.193 214 Y HN 0.566 nan 8.280 nan 0.000 0.477 215 N N 3.928 122.896 118.700 0.447 0.000 2.431 215 N HA -0.052 4.688 4.740 -0.001 0.000 0.265 215 N C 0.788 176.567 175.510 0.450 0.000 1.184 215 N CA -0.071 53.257 53.050 0.464 0.000 0.943 215 N CB 0.769 39.606 38.487 0.583 0.000 1.080 215 N HN 0.833 nan 8.380 nan 0.000 0.477 216 L N 6.744 128.182 121.223 0.358 0.000 2.083 216 L HA -0.078 4.262 4.340 -0.001 0.000 0.209 216 L C 1.901 178.733 176.870 -0.064 0.000 1.083 216 L CA 1.596 56.511 54.840 0.126 0.000 0.752 216 L CB -0.908 41.031 42.059 -0.200 0.000 0.899 216 L HN 0.678 nan 8.230 nan 0.000 0.433 217 F N -0.126 119.757 119.950 -0.112 0.000 2.091 217 F HA -0.268 4.259 4.527 -0.001 0.000 0.299 217 F C 1.921 177.627 175.800 -0.158 0.000 1.103 217 F CA 2.153 60.058 58.000 -0.158 0.000 1.228 217 F CB -0.553 38.371 39.000 -0.126 0.000 0.984 217 F HN 0.082 nan 8.300 nan 0.000 0.477 218 L N -0.531 120.361 121.223 -0.553 0.000 2.072 218 L HA -0.158 4.182 4.340 -0.001 0.000 0.205 218 L C 2.420 179.118 176.870 -0.286 0.000 1.079 218 L CA 0.925 55.360 54.840 -0.675 0.000 0.752 218 L CB -0.767 41.114 42.059 -0.296 0.000 0.906 218 L HN 0.059 nan 8.230 nan 0.000 0.436 219 V N 0.236 120.172 119.914 0.038 0.000 2.295 219 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 219 V C 2.806 178.922 176.094 0.036 0.000 1.049 219 V CA 1.829 64.229 62.300 0.167 0.000 1.024 219 V CB -1.040 31.054 31.823 0.452 0.000 0.648 219 V HN 0.477 nan 8.190 nan 0.000 0.447 220 A N 0.166 122.933 122.820 -0.087 0.000 1.917 220 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 220 A C 2.430 179.529 177.584 -0.809 0.000 1.182 220 A CA 2.464 54.236 52.037 -0.441 0.000 0.633 220 A CB -0.872 17.870 19.000 -0.429 0.000 0.819 220 A HN 0.606 nan 8.150 nan 0.000 0.448 221 A N -1.087 121.422 122.820 -0.517 0.000 1.898 221 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 221 A C 2.016 179.657 177.584 0.096 0.000 1.181 221 A CA 2.046 53.941 52.037 -0.237 0.000 0.620 221 A CB -0.879 17.750 19.000 -0.619 0.000 0.819 221 A HN 0.837 nan 8.150 nan 0.000 0.442 222 H N -0.757 118.246 119.070 -0.111 0.000 2.357 222 H HA -0.096 4.460 4.556 -0.001 0.000 0.301 222 H C 1.991 177.220 175.328 -0.165 0.000 1.082 222 H CA 1.842 57.872 56.048 -0.030 0.000 1.342 222 H CB 0.021 29.759 29.762 -0.040 0.000 1.389 222 H HN 0.336 nan 8.280 nan 0.000 0.511 223 E N 0.278 120.391 120.200 -0.145 0.000 2.058 223 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 223 E C 1.942 178.404 176.600 -0.230 0.000 0.997 223 E CA 1.201 57.453 56.400 -0.247 0.000 0.801 223 E CB -0.512 28.919 29.700 -0.448 0.000 0.746 223 E HN 0.517 nan 8.360 nan 0.000 0.450 224 F N 0.050 119.881 119.950 -0.198 0.000 2.234 224 F HA 0.048 4.575 4.527 -0.001 0.000 0.299 224 F C 2.359 177.834 175.800 -0.543 0.000 1.087 224 F CA 0.940 58.740 58.000 -0.333 0.000 1.340 224 F CB -1.378 37.311 39.000 -0.519 0.000 1.031 224 F HN 0.099 nan 8.300 nan 0.000 0.500 225 G N -0.545 107.944 108.800 -0.518 0.000 2.469 225 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.220 225 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.220 225 G C 1.654 176.263 174.900 -0.484 0.000 1.136 225 G CA 1.218 45.759 45.100 -0.930 0.000 0.759 225 G HN 0.339 nan 8.290 nan 0.000 0.562 226 H N 0.369 119.252 119.070 -0.312 0.000 2.372 226 H HA 0.097 4.653 4.556 -0.001 0.000 0.301 226 H C 2.997 178.250 175.328 -0.125 0.000 1.065 226 H CA 1.148 57.054 56.048 -0.237 0.000 1.364 226 H CB -0.414 29.190 29.762 -0.262 0.000 1.406 226 H HN 0.266 nan 8.280 nan 0.000 0.521 227 S N 0.464 116.215 115.700 0.084 0.000 2.440 227 S HA -0.081 4.388 4.470 -0.001 0.000 0.240 227 S C 2.036 176.822 174.600 0.309 0.000 1.014 227 S CA 0.729 59.046 58.200 0.196 0.000 0.980 227 S CB -0.121 63.238 63.200 0.265 0.000 0.775 227 S HN 0.265 nan 8.310 nan 0.000 0.499 228 L N -0.450 120.860 121.223 0.145 0.000 2.616 228 L HA 0.324 4.664 4.340 -0.001 0.000 0.229 228 L C 1.541 178.535 176.870 0.207 0.000 1.110 228 L CA 0.399 55.400 54.840 0.268 0.000 0.884 228 L CB 0.227 42.350 42.059 0.106 0.000 1.115 228 L HN 0.426 nan 8.230 nan 0.000 0.481 229 G N 0.037 108.865 108.800 0.048 0.000 2.175 229 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.182 229 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.182 229 G C -0.005 174.883 174.900 -0.020 0.000 1.003 229 G CA -0.670 44.427 45.100 -0.005 0.000 0.666 229 G HN 0.080 nan 8.290 nan 0.000 0.506 230 L N 1.502 122.703 121.223 -0.037 0.000 2.290 230 L HA 0.422 4.762 4.340 -0.001 0.000 0.284 230 L C 0.432 177.318 176.870 0.026 0.000 1.078 230 L CA -0.697 54.124 54.840 -0.032 0.000 0.815 230 L CB 0.989 42.985 42.059 -0.106 0.000 1.162 230 L HN 0.102 nan 8.230 nan 0.000 0.435 231 D N 1.275 121.697 120.400 0.036 0.000 0.000 231 D HA 0.127 4.767 4.640 -0.001 0.000 0.000 231 D C 0.003 176.373 176.300 0.118 0.000 0.000 231 D CA -0.295 53.733 54.000 0.046 0.000 0.000 231 D CB 0.543 41.352 40.800 0.015 0.000 0.000 231 D HN 0.373 nan 8.370 nan 0.000 0.000 232 H N -0.565 118.610 119.070 0.176 0.000 2.897 232 H HA 0.149 4.705 4.556 -0.001 0.000 0.347 232 H C 0.182 175.589 175.328 0.132 0.000 1.068 232 H CA 0.023 56.163 56.048 0.153 0.000 1.426 232 H CB 0.690 30.531 29.762 0.131 0.000 1.410 232 H HN 0.011 nan 8.280 nan 0.000 0.597 233 S N 1.185 117.073 115.700 0.313 0.000 2.608 233 S HA 0.157 4.626 4.470 -0.001 0.000 0.291 233 S C 0.785 175.575 174.600 0.317 0.000 1.146 233 S CA -0.916 57.448 58.200 0.274 0.000 1.043 233 S CB 1.075 64.442 63.200 0.278 0.000 1.037 233 S HN 0.687 nan 8.310 nan 0.000 0.520 234 K N 1.016 121.573 120.400 0.262 0.000 2.404 234 K HA 0.112 4.432 4.320 -0.001 0.000 0.194 234 K C -0.272 176.487 176.600 0.266 0.000 1.023 234 K CA -0.008 56.444 56.287 0.274 0.000 1.094 234 K CB 0.157 32.755 32.500 0.164 0.000 0.841 234 K HN 0.535 nan 8.250 nan 0.000 0.523 235 D N 1.645 122.162 120.400 0.196 0.000 2.339 235 D HA 0.064 4.703 4.640 -0.001 0.000 0.241 235 D C -2.011 174.133 176.300 -0.261 0.000 1.183 235 D CA -2.304 51.704 54.000 0.013 0.000 0.859 235 D CB 1.614 42.436 40.800 0.037 0.000 1.067 235 D HN -0.129 nan 8.370 nan 0.000 0.484 236 P HA 0.021 nan 4.420 nan 0.000 0.223 236 P C 0.827 177.556 177.300 -0.950 0.000 1.144 236 P CA 0.639 62.943 63.100 -1.327 0.000 0.783 236 P CB 0.353 31.655 31.700 -0.664 0.000 0.771 237 G N -1.616 106.929 108.800 -0.424 0.000 3.690 237 G HA2 0.466 4.426 3.960 -0.001 0.000 0.283 237 G HA3 0.466 4.426 3.960 -0.001 0.000 0.283 237 G C 0.125 174.971 174.900 -0.091 0.000 1.057 237 G CA 0.076 45.045 45.100 -0.218 0.000 0.821 237 G HN 0.342 nan 8.290 nan 0.000 0.526 238 A N -0.199 122.603 122.820 -0.030 0.000 2.306 238 A HA 0.648 4.967 4.320 -0.001 0.000 0.330 238 A C 1.075 178.788 177.584 0.214 0.000 1.146 238 A CA -0.644 51.459 52.037 0.110 0.000 0.827 238 A CB 1.241 20.342 19.000 0.168 0.000 1.178 238 A HN 0.331 nan 8.150 nan 0.000 0.490 239 L N 1.118 122.484 121.223 0.239 0.000 2.141 239 L HA -0.048 4.292 4.340 -0.001 0.000 0.209 239 L C 1.614 178.750 176.870 0.445 0.000 1.094 239 L CA 1.849 56.872 54.840 0.305 0.000 0.763 239 L CB -0.249 41.989 42.059 0.297 0.000 0.908 239 L HN 0.642 nan 8.230 nan 0.000 0.437 240 M N -1.143 118.695 119.600 0.397 0.000 2.561 240 M HA 0.090 4.570 4.480 -0.001 0.000 0.238 240 M C 0.029 176.592 176.300 0.438 0.000 1.131 240 M CA -0.320 55.200 55.300 0.367 0.000 1.046 240 M CB -1.114 31.622 32.600 0.226 0.000 1.532 240 M HN 0.114 nan 8.290 nan 0.000 0.497 241 F N 4.298 124.369 119.950 0.203 0.000 2.506 241 F HA 0.196 4.723 4.527 -0.001 0.000 0.371 241 F C -1.386 174.407 175.800 -0.011 0.000 1.078 241 F CA -1.986 56.063 58.000 0.082 0.000 1.195 241 F CB 0.740 39.769 39.000 0.049 0.000 1.099 241 F HN 0.017 nan 8.300 nan 0.000 0.548 242 P HA 0.080 nan 4.420 nan 0.000 0.258 242 P C -0.431 176.605 177.300 -0.439 0.000 1.403 242 P CA 0.826 63.552 63.100 -0.623 0.000 0.826 242 P CB -0.251 30.859 31.700 -0.983 0.000 1.414 243 I N -0.654 119.741 120.570 -0.291 0.000 2.530 243 I HA 0.284 4.454 4.170 -0.001 0.000 0.297 243 I C -0.128 176.055 176.117 0.110 0.000 1.011 243 I CA -1.531 59.749 61.300 -0.034 0.000 1.107 243 I CB 1.871 39.919 38.000 0.080 0.000 1.285 243 I HN -0.189 nan 8.210 nan 0.000 0.436 244 Y N 4.612 124.930 120.300 0.030 0.000 2.359 244 Y HA 0.411 4.961 4.550 -0.001 0.000 0.334 244 Y C -0.441 175.531 175.900 0.121 0.000 1.058 244 Y CA 0.161 58.307 58.100 0.077 0.000 1.244 244 Y CB 0.827 39.376 38.460 0.149 0.000 1.187 244 Y HN 0.517 nan 8.280 nan 0.000 0.510 245 T N 6.698 120.864 114.554 -0.648 0.000 2.916 245 T HA 0.179 4.528 4.350 -0.001 0.000 0.298 245 T C -1.621 172.706 174.700 -0.621 0.000 1.031 245 T CA -0.586 61.256 62.100 -0.429 0.000 0.993 245 T CB 0.759 69.550 68.868 -0.129 0.000 1.045 245 T HN 0.557 nan 8.240 nan 0.000 0.454 246 Y N 1.288 121.339 120.300 -0.415 0.000 2.304 246 Y HA 0.514 5.063 4.550 -0.001 0.000 0.327 246 Y C 0.996 176.863 175.900 -0.055 0.000 1.209 246 Y CA 0.583 58.567 58.100 -0.194 0.000 1.299 246 Y CB 1.318 39.782 38.460 0.007 0.000 1.249 246 Y HN 0.732 nan 8.280 nan 0.000 0.519 247 T N 2.011 115.978 114.554 -0.980 0.000 3.417 247 T HA 0.320 4.670 4.350 -0.001 0.000 0.279 247 T C -0.187 174.108 174.700 -0.675 0.000 0.918 247 T CA 0.334 62.108 62.100 -0.544 0.000 1.005 247 T CB -0.223 68.581 68.868 -0.107 0.000 1.212 247 T HN 1.266 nan 8.240 nan 0.000 0.510 248 G N 1.502 109.802 108.800 -0.832 0.000 3.019 248 G HA2 0.237 4.196 3.960 -0.001 0.000 0.686 248 G HA3 0.237 4.196 3.960 -0.001 0.000 0.686 248 G C 0.528 175.382 174.900 -0.076 0.000 1.056 248 G CA 0.324 45.227 45.100 -0.329 0.000 0.774 248 G HN 0.599 nan 8.290 nan 0.000 0.583 249 K N 1.165 121.504 120.400 -0.102 0.000 2.044 249 K HA 0.002 4.321 4.320 -0.001 0.000 0.224 249 K C 3.699 180.234 176.600 -0.109 0.000 1.056 249 K CA 3.988 60.117 56.287 -0.262 0.000 0.962 249 K CB -1.581 nan 32.500 nan 0.000 0.730 249 K HN 2.793 nan 8.250 nan 0.000 0.453 250 S N -0.695 114.971 115.700 -0.057 0.000 2.068 250 S HA -0.305 4.165 4.470 -0.001 0.000 0.498 250 S C 2.054 176.646 174.600 -0.014 0.000 0.963 250 S CA 4.349 62.537 58.200 -0.021 0.000 3.049 250 S CB -1.750 61.451 63.200 0.001 0.000 2.163 250 S HN 2.271 nan 8.310 nan 0.000 0.541 251 H N -1.169 117.898 119.070 -0.005 0.000 2.498 251 H HA 0.665 5.221 4.556 -0.001 0.000 0.239 251 H C -0.307 175.050 175.328 0.047 0.000 1.586 251 H CA -0.148 55.897 56.048 -0.005 0.000 1.164 251 H CB -0.458 nan 29.762 nan 0.000 1.597 251 H HN 0.578 nan 8.280 nan 0.000 0.516 252 F N 1.973 121.891 119.950 -0.054 0.000 2.377 252 F HA 0.518 5.045 4.527 -0.001 0.000 0.360 252 F C 0.495 176.286 175.800 -0.015 0.000 1.147 252 F CA -0.893 57.106 58.000 -0.001 0.000 1.170 252 F CB 0.671 39.767 39.000 0.160 0.000 1.339 252 F HN 0.570 nan 8.300 nan 0.000 0.552 253 M N 6.500 125.600 119.600 -0.834 0.000 2.208 253 M HA 0.436 4.916 4.480 -0.001 0.000 0.352 253 M C -0.841 174.911 176.300 -0.914 0.000 1.137 253 M CA -1.132 53.787 55.300 -0.635 0.000 1.091 253 M CB 0.208 32.591 32.600 -0.360 0.000 1.309 253 M HN 0.515 nan 8.290 nan 0.000 0.408 254 L N 5.280 126.045 121.223 -0.763 0.000 2.806 254 L HA 0.165 4.505 4.340 -0.001 0.000 0.282 254 L C -2.133 174.543 176.870 -0.323 0.000 1.166 254 L CA -0.712 53.839 54.840 -0.482 0.000 0.969 254 L CB -0.227 41.684 42.059 -0.247 0.000 1.304 254 L HN 0.563 nan 8.230 nan 0.000 0.474 255 P HA -0.035 nan 4.420 nan 0.000 0.265 255 P C 0.296 177.561 177.300 -0.058 0.000 1.187 255 P CA 0.197 63.220 63.100 -0.127 0.000 0.766 255 P CB 0.495 32.164 31.700 -0.052 0.000 0.820 256 D N 1.711 122.084 120.400 -0.045 0.000 2.182 256 D HA -0.227 4.413 4.640 -0.001 0.000 0.201 256 D C 1.353 177.671 176.300 0.030 0.000 0.986 256 D CA 1.475 55.469 54.000 -0.010 0.000 0.847 256 D CB -0.227 40.565 40.800 -0.014 0.000 0.942 256 D HN 0.455 nan 8.370 nan 0.000 0.467 257 D N -0.546 119.876 120.400 0.037 0.000 2.178 257 D HA -0.147 4.493 4.640 -0.001 0.000 0.202 257 D C 1.366 177.735 176.300 0.116 0.000 0.974 257 D CA 1.161 55.203 54.000 0.070 0.000 0.841 257 D CB -0.016 40.827 40.800 0.070 0.000 0.953 257 D HN 0.176 nan 8.370 nan 0.000 0.478 258 D N -0.184 120.295 120.400 0.132 0.000 2.123 258 D HA -0.095 4.545 4.640 -0.001 0.000 0.200 258 D C 2.337 178.786 176.300 0.248 0.000 0.976 258 D CA 0.603 54.737 54.000 0.223 0.000 0.831 258 D CB -0.145 40.774 40.800 0.199 0.000 0.974 258 D HN 0.189 nan 8.370 nan 0.000 0.469 259 V N 1.396 121.394 119.914 0.139 0.000 2.332 259 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 259 V C 2.447 178.636 176.094 0.157 0.000 1.055 259 V CA 1.723 64.108 62.300 0.141 0.000 1.038 259 V CB -0.584 31.278 31.823 0.066 0.000 0.651 259 V HN 0.182 nan 8.190 nan 0.000 0.450 260 Q N -0.100 119.774 119.800 0.124 0.000 2.123 260 Q HA -0.026 4.314 4.340 -0.001 0.000 0.199 260 Q C 2.442 178.514 176.000 0.120 0.000 0.966 260 Q CA 1.371 57.238 55.803 0.106 0.000 0.845 260 Q CB -0.504 28.280 28.738 0.077 0.000 0.907 260 Q HN 0.704 nan 8.270 nan 0.000 0.439 261 G N 1.203 110.088 108.800 0.143 0.000 2.421 261 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.216 261 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.216 261 G C 1.390 176.384 174.900 0.158 0.000 1.171 261 G CA 0.695 45.877 45.100 0.137 0.000 0.775 261 G HN 0.246 nan 8.290 nan 0.000 0.543 262 I N 0.755 121.481 120.570 0.260 0.000 2.127 262 I HA -0.200 3.969 4.170 -0.001 0.000 0.241 262 I C 2.930 179.211 176.117 0.274 0.000 1.075 262 I CA 1.718 63.214 61.300 0.328 0.000 1.334 262 I CB -0.301 38.023 38.000 0.541 0.000 1.040 262 I HN 0.266 nan 8.210 nan 0.000 0.405 263 Q N -0.480 119.457 119.800 0.228 0.000 2.291 263 Q HA -0.161 4.179 4.340 -0.001 0.000 0.205 263 Q C 2.264 178.328 176.000 0.106 0.000 0.970 263 Q CA 1.493 57.401 55.803 0.176 0.000 0.876 263 Q CB -0.362 28.461 28.738 0.142 0.000 0.935 263 Q HN 0.704 nan 8.270 nan 0.000 0.455 264 S N 0.289 116.038 115.700 0.083 0.000 2.419 264 S HA -0.104 4.366 4.470 -0.001 0.000 0.233 264 S C 1.781 176.363 174.600 -0.029 0.000 1.016 264 S CA 0.762 58.982 58.200 0.033 0.000 0.974 264 S CB -0.117 63.103 63.200 0.034 0.000 0.786 264 S HN 0.323 nan 8.310 nan 0.000 0.492 265 L N -1.622 119.552 121.223 -0.080 0.000 2.200 265 L HA 0.246 4.586 4.340 -0.001 0.000 0.200 265 L C 1.533 178.122 176.870 -0.468 0.000 1.072 265 L CA 0.781 55.416 54.840 -0.342 0.000 0.787 265 L CB -0.136 41.589 42.059 -0.555 0.000 0.957 265 L HN 0.308 nan 8.230 nan 0.000 0.459 266 Y N -0.215 120.138 120.300 0.088 0.000 2.481 266 Y HA 0.438 4.988 4.550 -0.001 0.000 0.247 266 Y C 1.350 177.295 175.900 0.075 0.000 1.151 266 Y CA -0.007 58.144 58.100 0.086 0.000 1.238 266 Y CB -0.034 38.489 38.460 0.105 0.000 1.179 266 Y HN 0.166 nan 8.280 nan 0.000 0.524 267 G N 1.643 110.538 108.800 0.160 0.000 2.749 267 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.242 267 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.242 267 G C -2.767 172.223 174.900 0.151 0.000 1.364 267 G CA -0.686 44.492 45.100 0.130 0.000 0.888 267 G HN 0.119 nan 8.290 nan 0.000 0.566 268 P HA 0.000 nan 4.420 nan 0.000 0.216 268 P CA 0.000 63.164 63.100 0.106 0.000 0.800 268 P CB 0.000 31.748 31.700 0.081 0.000 0.726