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 3i7i_1_A DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTXXXXFM DATA SEQUENCE LPDDDVQGIQ SLYGPGDED 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 0.000 175.858 175.900 -0.069 0.000 1.272 104 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 104 Y CB 0.000 38.428 38.460 -0.054 0.000 1.050 105 N N 0.903 119.691 118.700 0.147 0.000 2.240 105 N HA 0.769 5.510 4.740 0.002 0.000 0.302 105 N C -1.821 173.677 175.510 -0.021 0.000 1.106 105 N CA -0.895 52.158 53.050 0.005 0.000 0.778 105 N CB 2.891 41.332 38.487 -0.076 0.000 1.431 105 N HN 0.551 nan 8.380 nan 0.000 0.479 106 V N 1.682 121.565 119.914 -0.051 0.000 2.960 106 V HA 0.473 4.594 4.120 0.002 0.000 0.315 106 V C -0.730 175.286 176.094 -0.130 0.000 1.087 106 V CA -0.716 61.517 62.300 -0.111 0.000 0.982 106 V CB 1.304 33.144 31.823 0.029 0.000 1.039 106 V HN 0.498 nan 8.190 nan 0.000 0.437 107 F N 3.058 123.018 119.950 0.017 0.000 2.529 107 F HA 0.358 4.886 4.527 0.001 0.000 0.365 107 F C -1.493 174.298 175.800 -0.014 0.000 1.102 107 F CA -2.072 55.925 58.000 -0.006 0.000 1.271 107 F CB -0.383 38.608 39.000 -0.016 0.000 1.120 107 F HN 0.293 nan 8.300 nan 0.000 0.579 108 P HA 0.040 nan 4.420 nan 0.000 0.265 108 P C 1.041 178.368 177.300 0.045 0.000 1.193 108 P CA -0.192 62.955 63.100 0.079 0.000 0.765 108 P CB 0.503 32.229 31.700 0.043 0.000 0.823 109 R N 1.606 122.116 120.500 0.017 0.000 2.154 109 R HA -0.117 4.224 4.340 0.002 0.000 0.248 109 R C 0.356 176.640 176.300 -0.026 0.000 1.155 109 R CA 1.895 57.996 56.100 0.001 0.000 0.979 109 R CB -0.283 30.012 30.300 -0.008 0.000 0.869 109 R HN 0.725 nan 8.270 nan 0.000 0.452 110 T N -2.774 111.749 114.554 -0.051 0.000 2.883 110 T HA 0.369 4.720 4.350 0.002 0.000 0.296 110 T C -0.694 173.939 174.700 -0.112 0.000 1.117 110 T CA -1.039 61.012 62.100 -0.081 0.000 1.006 110 T CB 1.462 70.276 68.868 -0.091 0.000 1.191 110 T HN -0.092 nan 8.240 nan 0.000 0.508 111 L N 2.656 123.799 121.223 -0.134 0.000 2.500 111 L HA 0.430 4.771 4.340 0.002 0.000 0.272 111 L C 0.522 177.271 176.870 -0.201 0.000 1.149 111 L CA 0.864 55.598 54.840 -0.176 0.000 0.897 111 L CB -0.769 41.184 42.059 -0.177 0.000 1.178 111 L HN 0.864 nan 8.230 nan 0.000 0.473 112 K N 2.317 122.587 120.400 -0.217 0.000 2.579 112 K HA 0.303 4.624 4.320 0.002 0.000 0.284 112 K C -1.499 175.046 176.600 -0.092 0.000 0.990 112 K CA -1.007 55.174 56.287 -0.178 0.000 0.880 112 K CB 0.599 32.912 32.500 -0.311 0.000 1.488 112 K HN 0.162 nan 8.250 nan 0.000 0.425 113 W N 1.636 123.113 121.300 0.295 0.000 2.216 113 W HA 0.074 4.735 4.660 0.001 0.000 0.326 113 W C 1.395 178.023 176.519 0.182 0.000 1.319 113 W CA 0.060 57.535 57.345 0.217 0.000 1.213 113 W CB 1.230 30.789 29.460 0.165 0.000 1.171 113 W HN 0.796 nan 8.180 nan 0.000 0.557 114 S N 1.125 117.054 115.700 0.380 0.000 2.522 114 S HA -0.012 4.459 4.470 0.002 0.000 0.227 114 S C 0.191 174.901 174.600 0.184 0.000 0.986 114 S CA 0.215 58.548 58.200 0.221 0.000 0.929 114 S CB -0.312 62.988 63.200 0.168 0.000 0.769 114 S HN 0.519 nan 8.310 nan 0.000 0.529 115 K N -0.652 119.867 120.400 0.198 0.000 2.435 115 K HA 0.529 4.850 4.320 0.002 0.000 0.251 115 K C 0.023 176.630 176.600 0.011 0.000 0.954 115 K CA -1.053 55.278 56.287 0.074 0.000 0.820 115 K CB 1.035 33.544 32.500 0.016 0.000 1.292 115 K HN -0.241 nan 8.250 nan 0.000 0.436 116 M N 0.943 120.513 119.600 -0.050 0.000 2.388 116 M HA 0.044 4.525 4.480 0.002 0.000 0.265 116 M C -0.358 175.773 176.300 -0.281 0.000 1.088 116 M CA 0.846 56.061 55.300 -0.142 0.000 1.134 116 M CB -1.175 31.370 32.600 -0.091 0.000 1.384 116 M HN 0.666 nan 8.290 nan 0.000 0.447 117 N N 1.174 119.733 118.700 -0.235 0.000 2.420 117 N HA 0.467 5.208 4.740 0.002 0.000 0.249 117 N C -1.051 174.248 175.510 -0.352 0.000 1.033 117 N CA -0.066 52.810 53.050 -0.290 0.000 0.944 117 N CB 1.002 39.375 38.487 -0.191 0.000 1.113 117 N HN 0.108 nan 8.380 nan 0.000 0.502 118 L N 1.183 122.112 121.223 -0.489 0.000 2.330 118 L HA 0.618 4.959 4.340 0.002 0.000 0.271 118 L C 0.276 176.937 176.870 -0.350 0.000 1.013 118 L CA -0.987 53.545 54.840 -0.513 0.000 0.816 118 L CB 1.886 43.538 42.059 -0.677 0.000 1.287 118 L HN 0.457 nan 8.230 nan 0.000 0.435 119 T N -1.497 112.869 114.554 -0.313 0.000 2.829 119 T HA 0.633 4.984 4.350 0.002 0.000 0.280 119 T C -0.855 173.732 174.700 -0.189 0.000 0.999 119 T CA -0.654 61.298 62.100 -0.248 0.000 0.983 119 T CB 1.340 70.081 68.868 -0.212 0.000 0.968 119 T HN 0.463 nan 8.240 nan 0.000 0.446 120 Y N 0.519 120.640 120.300 -0.297 0.000 2.499 120 Y HA 0.809 5.360 4.550 0.001 0.000 0.347 120 Y C -0.526 175.276 175.900 -0.163 0.000 0.987 120 Y CA -1.601 56.339 58.100 -0.268 0.000 1.044 120 Y CB 1.807 39.990 38.460 -0.461 0.000 1.245 120 Y HN 0.917 nan 8.280 nan 0.000 0.461 121 R N 4.700 125.240 120.500 0.066 0.000 2.502 121 R HA 0.539 4.880 4.340 0.002 0.000 0.300 121 R C -1.829 174.527 176.300 0.093 0.000 0.984 121 R CA -0.779 55.329 56.100 0.013 0.000 0.882 121 R CB 1.177 31.471 30.300 -0.010 0.000 1.180 121 R HN 0.986 nan 8.270 nan 0.000 0.444 122 I N 5.726 126.352 120.570 0.094 0.000 2.329 122 I HA 0.042 4.213 4.170 0.002 0.000 0.295 122 I C 1.341 177.460 176.117 0.004 0.000 1.109 122 I CA -0.300 61.012 61.300 0.021 0.000 1.297 122 I CB 1.319 39.309 38.000 -0.016 0.000 1.433 122 I HN 0.481 nan 8.210 nan 0.000 0.509 123 V N 5.300 125.242 119.914 0.046 0.000 2.453 123 V HA -0.132 3.989 4.120 0.002 0.000 0.247 123 V C 0.678 176.839 176.094 0.112 0.000 1.048 123 V CA 1.440 63.796 62.300 0.093 0.000 1.049 123 V CB -1.054 30.837 31.823 0.113 0.000 0.672 123 V HN 1.002 nan 8.190 nan 0.000 0.457 124 N N -2.169 116.583 118.700 0.086 0.000 2.972 124 N HA 0.367 5.108 4.740 0.002 0.000 0.262 124 N C -1.548 173.941 175.510 -0.035 0.000 1.478 124 N CA -0.905 52.220 53.050 0.125 0.000 0.841 124 N CB 1.173 39.765 38.487 0.175 0.000 1.512 124 N HN 0.031 nan 8.380 nan 0.000 0.548 125 Y N -1.333 118.918 120.300 -0.081 0.000 2.485 125 Y HA 0.562 5.113 4.550 0.002 0.000 0.345 125 Y C 0.749 176.233 175.900 -0.694 0.000 0.998 125 Y CA -0.805 57.031 58.100 -0.440 0.000 1.059 125 Y CB 2.215 40.327 38.460 -0.580 0.000 1.234 125 Y HN 0.632 nan 8.280 nan 0.000 0.461 126 T N 2.690 116.557 114.554 -1.145 0.000 2.899 126 T HA 0.183 4.534 4.350 0.002 0.000 0.295 126 T C -1.779 172.733 174.700 -0.313 0.000 1.033 126 T CA -1.652 59.974 62.100 -0.790 0.000 1.084 126 T CB 0.753 69.093 68.868 -0.880 0.000 0.979 126 T HN 0.445 nan 8.240 nan 0.000 0.532 127 P HA 0.044 nan 4.420 nan 0.000 0.222 127 P C 0.923 178.198 177.300 -0.042 0.000 1.153 127 P CA 0.547 63.610 63.100 -0.062 0.000 0.798 127 P CB 0.179 31.867 31.700 -0.020 0.000 0.796 128 D N -0.637 119.748 120.400 -0.024 0.000 2.117 128 D HA -0.064 4.577 4.640 0.002 0.000 0.197 128 D C 1.049 177.347 176.300 -0.003 0.000 0.987 128 D CA 1.290 55.295 54.000 0.008 0.000 0.829 128 D CB -0.215 40.624 40.800 0.066 0.000 0.961 128 D HN 0.251 nan 8.370 nan 0.000 0.460 129 M N -0.267 119.316 119.600 -0.028 0.000 2.705 129 M HA 0.239 4.720 4.480 0.002 0.000 0.311 129 M C 0.448 176.726 176.300 -0.037 0.000 1.214 129 M CA -0.687 54.598 55.300 -0.026 0.000 0.920 129 M CB 2.292 34.874 32.600 -0.031 0.000 1.687 129 M HN -0.197 nan 8.290 nan 0.000 0.481 130 T N -3.389 111.160 114.554 -0.009 0.000 2.788 130 T HA 0.225 4.576 4.350 0.002 0.000 0.287 130 T C 0.995 175.703 174.700 0.014 0.000 1.007 130 T CA -0.340 61.773 62.100 0.022 0.000 1.005 130 T CB 0.462 69.347 68.868 0.028 0.000 1.012 130 T HN 0.641 nan 8.240 nan 0.000 0.530 131 H N -0.077 118.883 119.070 -0.184 0.000 2.352 131 H HA -0.106 4.451 4.556 0.002 0.000 0.299 131 H C 2.582 177.887 175.328 -0.037 0.000 1.097 131 H CA 1.714 57.567 56.048 -0.325 0.000 1.311 131 H CB -0.171 29.264 29.762 -0.546 0.000 1.377 131 H HN 0.695 nan 8.280 nan 0.000 0.504 132 S N 0.441 116.200 115.700 0.097 0.000 2.348 132 S HA -0.165 4.306 4.470 0.002 0.000 0.221 132 S C 1.971 176.610 174.600 0.065 0.000 1.033 132 S CA 1.446 59.697 58.200 0.085 0.000 1.010 132 S CB -0.042 63.187 63.200 0.049 0.000 0.891 132 S HN 0.482 nan 8.310 nan 0.000 0.442 133 E N 0.229 120.447 120.200 0.029 0.000 2.058 133 E HA -0.126 4.225 4.350 0.002 0.000 0.194 133 E C 2.168 178.737 176.600 -0.052 0.000 0.997 133 E CA 1.537 57.933 56.400 -0.007 0.000 0.801 133 E CB -0.392 29.299 29.700 -0.015 0.000 0.746 133 E HN 0.374 nan 8.360 nan 0.000 0.450 134 V N 1.611 121.498 119.914 -0.045 0.000 2.332 134 V HA -0.278 3.843 4.120 0.002 0.000 0.248 134 V C 1.956 177.957 176.094 -0.154 0.000 1.055 134 V CA 2.162 64.356 62.300 -0.177 0.000 1.038 134 V CB -0.488 31.351 31.823 0.027 0.000 0.651 134 V HN 0.255 nan 8.190 nan 0.000 0.450 135 E N -0.457 119.832 120.200 0.147 0.000 2.158 135 E HA -0.142 4.209 4.350 0.002 0.000 0.191 135 E C 2.245 178.955 176.600 0.184 0.000 0.982 135 E CA 0.722 57.281 56.400 0.265 0.000 0.823 135 E CB -0.095 29.802 29.700 0.327 0.000 0.766 135 E HN 0.559 nan 8.360 nan 0.000 0.468 136 K N 0.674 121.125 120.400 0.086 0.000 2.062 136 K HA -0.022 4.299 4.320 0.002 0.000 0.205 136 K C 2.235 178.852 176.600 0.028 0.000 1.051 136 K CA 0.950 57.273 56.287 0.061 0.000 0.941 136 K CB -0.073 32.438 32.500 0.019 0.000 0.719 136 K HN 0.044 nan 8.250 nan 0.000 0.440 137 A N 1.031 123.816 122.820 -0.059 0.000 1.902 137 A HA -0.153 4.168 4.320 0.002 0.000 0.217 137 A C 1.858 179.494 177.584 0.086 0.000 1.181 137 A CA 1.387 53.390 52.037 -0.056 0.000 0.623 137 A CB -0.579 18.281 19.000 -0.232 0.000 0.818 137 A HN 0.150 nan 8.150 nan 0.000 0.443 138 F N -0.023 119.982 119.950 0.093 0.000 2.163 138 F HA 0.006 4.533 4.527 0.001 0.000 0.297 138 F C 2.170 178.047 175.800 0.128 0.000 1.094 138 F CA 1.168 59.217 58.000 0.081 0.000 1.290 138 F CB -0.715 38.331 39.000 0.075 0.000 1.017 138 F HN 0.250 nan 8.300 nan 0.000 0.483 139 K N 0.787 121.414 120.400 0.378 0.000 2.032 139 K HA -0.230 4.091 4.320 0.002 0.000 0.209 139 K C 2.242 179.015 176.600 0.287 0.000 1.048 139 K CA 1.708 58.208 56.287 0.354 0.000 0.927 139 K CB -0.152 32.525 32.500 0.294 0.000 0.712 139 K HN 0.077 nan 8.250 nan 0.000 0.441 140 K N -0.142 120.384 120.400 0.211 0.000 2.057 140 K HA -0.123 4.198 4.320 0.002 0.000 0.207 140 K C 2.024 178.847 176.600 0.372 0.000 1.049 140 K CA 1.206 57.593 56.287 0.167 0.000 0.931 140 K CB -0.218 32.208 32.500 -0.123 0.000 0.714 140 K HN 0.281 nan 8.250 nan 0.000 0.440 141 A N 0.631 123.715 122.820 0.440 0.000 1.892 141 A HA -0.188 4.133 4.320 0.002 0.000 0.218 141 A C 1.933 179.646 177.584 0.216 0.000 1.188 141 A CA 1.593 53.790 52.037 0.266 0.000 0.631 141 A CB -0.870 18.205 19.000 0.125 0.000 0.822 141 A HN 0.328 nan 8.150 nan 0.000 0.447 142 F N -0.088 119.981 119.950 0.198 0.000 2.171 142 F HA -0.079 4.449 4.527 0.001 0.000 0.300 142 F C 2.245 178.099 175.800 0.090 0.000 1.090 142 F CA 1.684 59.587 58.000 -0.162 0.000 1.293 142 F CB -0.305 38.325 39.000 -0.615 0.000 1.013 142 F HN 0.197 nan 8.300 nan 0.000 0.486 143 K N 0.432 121.033 120.400 0.335 0.000 2.147 143 K HA -0.125 4.196 4.320 0.002 0.000 0.205 143 K C 2.062 178.798 176.600 0.227 0.000 1.049 143 K CA 0.954 57.415 56.287 0.290 0.000 0.936 143 K CB -0.225 32.408 32.500 0.222 0.000 0.722 143 K HN 0.075 nan 8.250 nan 0.000 0.446 144 V N 0.249 120.258 119.914 0.158 0.000 2.278 144 V HA -0.287 3.834 4.120 0.002 0.000 0.251 144 V C 1.616 177.637 176.094 -0.122 0.000 1.062 144 V CA 2.250 64.528 62.300 -0.036 0.000 1.038 144 V CB -0.497 31.149 31.823 -0.295 0.000 0.646 144 V HN 0.491 nan 8.190 nan 0.000 0.447 145 W N -0.385 121.063 121.300 0.247 0.000 2.704 145 W HA 0.027 4.688 4.660 0.001 0.000 0.266 145 W C 2.741 179.444 176.519 0.305 0.000 1.266 145 W CA 0.760 58.264 57.345 0.266 0.000 1.377 145 W CB -0.448 29.182 29.460 0.283 0.000 1.082 145 W HN 0.284 nan 8.180 nan 0.000 0.608 146 S N -0.587 115.452 115.700 0.564 0.000 2.436 146 S HA -0.133 4.338 4.470 0.002 0.000 0.228 146 S C 1.252 175.997 174.600 0.242 0.000 1.014 146 S CA 1.200 59.642 58.200 0.404 0.000 0.950 146 S CB -0.410 63.046 63.200 0.426 0.000 0.784 146 S HN 0.024 nan 8.310 nan 0.000 0.504 147 D N 1.630 122.162 120.400 0.219 0.000 2.309 147 D HA -0.023 4.618 4.640 0.002 0.000 0.212 147 D C 1.474 177.851 176.300 0.127 0.000 0.968 147 D CA 1.230 55.317 54.000 0.145 0.000 0.882 147 D CB 0.200 41.069 40.800 0.116 0.000 0.918 147 D HN 0.595 nan 8.370 nan 0.000 0.503 148 V N -3.211 116.801 119.914 0.164 0.000 3.199 148 V HA 0.385 4.506 4.120 0.002 0.000 0.331 148 V C 0.110 176.313 176.094 0.181 0.000 1.446 148 V CA 0.137 62.528 62.300 0.151 0.000 1.120 148 V CB 0.245 32.153 31.823 0.142 0.000 1.051 148 V HN 0.034 nan 8.190 nan 0.000 0.495 149 T N -3.551 111.111 114.554 0.180 0.000 2.762 149 T HA 0.626 4.977 4.350 0.002 0.000 0.301 149 T C -3.068 171.693 174.700 0.101 0.000 1.299 149 T CA -0.997 61.204 62.100 0.168 0.000 1.005 149 T CB 1.569 70.561 68.868 0.207 0.000 1.377 149 T HN -0.035 nan 8.240 nan 0.000 0.504 150 P HA 0.357 nan 4.420 nan 0.000 0.256 150 P C -0.177 177.084 177.300 -0.066 0.000 1.384 150 P CA -0.277 62.834 63.100 0.018 0.000 0.879 150 P CB -0.276 31.444 31.700 0.034 0.000 1.403 151 L N 0.427 121.578 121.223 -0.119 0.000 2.397 151 L HA 0.214 4.555 4.340 0.002 0.000 0.271 151 L C 0.665 177.295 176.870 -0.399 0.000 1.148 151 L CA 0.081 54.709 54.840 -0.353 0.000 0.825 151 L CB 0.209 41.977 42.059 -0.484 0.000 1.117 151 L HN -0.056 nan 8.230 nan 0.000 0.456 152 N N 2.417 120.775 118.700 -0.569 0.000 2.314 152 N HA 0.472 5.213 4.740 0.002 0.000 0.294 152 N C -1.284 173.809 175.510 -0.694 0.000 1.029 152 N CA -0.375 52.410 53.050 -0.441 0.000 0.845 152 N CB 1.913 40.258 38.487 -0.237 0.000 1.321 152 N HN 0.222 nan 8.380 nan 0.000 0.481 153 F N 0.540 120.413 119.950 -0.128 0.000 2.426 153 F HA 0.390 4.918 4.527 0.002 0.000 0.348 153 F C 0.663 176.364 175.800 -0.166 0.000 1.124 153 F CA -0.441 57.425 58.000 -0.223 0.000 1.008 153 F CB 1.584 40.365 39.000 -0.365 0.000 1.139 153 F HN 0.092 nan 8.300 nan 0.000 0.452 154 T N 3.082 117.565 114.554 -0.118 0.000 2.855 154 T HA 0.457 4.808 4.350 0.002 0.000 0.281 154 T C -0.473 173.906 174.700 -0.534 0.000 1.007 154 T CA -0.880 61.086 62.100 -0.222 0.000 1.009 154 T CB 1.839 70.596 68.868 -0.185 0.000 0.983 154 T HN 0.498 nan 8.240 nan 0.000 0.455 155 R N 2.652 122.779 120.500 -0.622 0.000 2.346 155 R HA 0.540 4.881 4.340 0.002 0.000 0.311 155 R C -0.961 175.035 176.300 -0.506 0.000 0.983 155 R CA -0.615 54.923 56.100 -0.936 0.000 0.880 155 R CB 0.454 30.224 30.300 -0.884 0.000 1.100 155 R HN 0.578 nan 8.270 nan 0.000 0.453 156 L N 4.237 125.194 121.223 -0.443 0.000 2.322 156 L HA 0.314 4.655 4.340 0.002 0.000 0.279 156 L C 0.492 177.229 176.870 -0.222 0.000 1.036 156 L CA -0.709 53.999 54.840 -0.220 0.000 0.807 156 L CB 1.738 43.714 42.059 -0.138 0.000 1.226 156 L HN 0.826 nan 8.230 nan 0.000 0.433 157 H N -0.864 118.189 119.070 -0.028 0.000 2.497 157 H HA 0.190 4.747 4.556 0.002 0.000 0.282 157 H C -0.234 175.121 175.328 0.045 0.000 1.003 157 H CA 0.529 56.595 56.048 0.029 0.000 1.307 157 H CB 0.548 30.334 29.762 0.041 0.000 1.437 157 H HN 0.508 nan 8.280 nan 0.000 0.544 158 D N -1.867 118.605 120.400 0.121 0.000 2.652 158 D HA 0.414 5.055 4.640 0.002 0.000 0.285 158 D C 0.405 176.731 176.300 0.043 0.000 1.173 158 D CA 0.431 54.481 54.000 0.084 0.000 0.981 158 D CB 2.738 43.588 40.800 0.084 0.000 1.440 158 D HN 0.405 nan 8.370 nan 0.000 0.485 159 G N 0.021 108.845 108.800 0.039 0.000 2.568 159 G HA2 -0.170 3.791 3.960 0.002 0.000 0.222 159 G HA3 -0.170 3.791 3.960 0.002 0.000 0.222 159 G C -0.843 174.068 174.900 0.019 0.000 1.321 159 G CA -0.526 44.588 45.100 0.024 0.000 0.893 159 G HN 0.474 nan 8.290 nan 0.000 0.569 160 I N 1.814 122.388 120.570 0.008 0.000 2.355 160 I HA 0.595 4.766 4.170 0.002 0.000 0.288 160 I C 0.800 176.908 176.117 -0.014 0.000 0.999 160 I CA -0.223 61.082 61.300 0.009 0.000 1.163 160 I CB 1.056 39.065 38.000 0.016 0.000 1.316 160 I HN 1.018 nan 8.210 nan 0.000 0.454 161 A N 4.964 127.774 122.820 -0.017 0.000 2.288 161 A HA 0.411 4.732 4.320 0.002 0.000 0.328 161 A C 0.654 178.210 177.584 -0.046 0.000 1.123 161 A CA -0.532 51.471 52.037 -0.056 0.000 0.861 161 A CB 0.847 19.804 19.000 -0.071 0.000 1.272 161 A HN 0.712 nan 8.150 nan 0.000 0.490 162 D N -0.256 120.067 120.400 -0.129 0.000 2.178 162 D HA -0.030 4.611 4.640 0.002 0.000 0.202 162 D C 0.112 176.392 176.300 -0.033 0.000 0.974 162 D CA 1.709 55.598 54.000 -0.185 0.000 0.841 162 D CB 0.056 40.487 40.800 -0.614 0.000 0.953 162 D HN 0.455 nan 8.370 nan 0.000 0.478 163 I N 1.834 122.391 120.570 -0.022 0.000 2.563 163 I HA 0.115 4.286 4.170 0.002 0.000 0.276 163 I C -0.290 175.885 176.117 0.096 0.000 1.074 163 I CA -0.473 60.875 61.300 0.079 0.000 1.124 163 I CB 1.222 39.258 38.000 0.061 0.000 1.225 163 I HN -0.321 nan 8.210 nan 0.000 0.482 164 M N 6.332 126.001 119.600 0.115 0.000 2.200 164 M HA 0.454 4.934 4.480 0.002 0.000 0.355 164 M C -0.325 176.060 176.300 0.142 0.000 1.283 164 M CA 0.134 55.507 55.300 0.122 0.000 1.124 164 M CB 0.866 33.548 32.600 0.137 0.000 1.625 164 M HN 0.390 nan 8.290 nan 0.000 0.463 165 I N 2.597 123.232 120.570 0.109 0.000 2.436 165 I HA 0.456 4.627 4.170 0.002 0.000 0.289 165 I C -0.156 176.016 176.117 0.090 0.000 1.010 165 I CA -0.313 61.030 61.300 0.071 0.000 1.098 165 I CB 1.973 39.877 38.000 -0.161 0.000 1.266 165 I HN 0.811 nan 8.210 nan 0.000 0.434 166 S N 4.484 120.271 115.700 0.144 0.000 2.596 166 S HA 0.716 5.187 4.470 0.002 0.000 0.270 166 S C -1.155 173.491 174.600 0.078 0.000 1.155 166 S CA -0.833 57.467 58.200 0.168 0.000 0.827 166 S CB 1.773 65.087 63.200 0.191 0.000 1.130 166 S HN 0.254 nan 8.310 nan 0.000 0.467 167 F N 0.391 120.394 119.950 0.087 0.000 2.480 167 F HA 0.875 5.403 4.527 0.002 0.000 0.329 167 F C 0.960 176.786 175.800 0.043 0.000 1.091 167 F CA 0.073 58.107 58.000 0.057 0.000 0.972 167 F CB 2.251 41.248 39.000 -0.006 0.000 1.150 167 F HN 1.127 nan 8.300 nan 0.000 0.467 168 G N 1.890 110.784 108.800 0.156 0.000 2.646 168 G HA2 0.656 4.617 3.960 0.002 0.000 0.291 168 G HA3 0.656 4.617 3.960 0.002 0.000 0.291 168 G C -1.782 173.179 174.900 0.102 0.000 1.445 168 G CA -0.863 44.301 45.100 0.107 0.000 0.814 168 G HN 0.772 nan 8.290 nan 0.000 0.495 169 I N -2.232 118.433 120.570 0.159 0.000 2.797 169 I HA 0.698 4.869 4.170 0.002 0.000 0.307 169 I C 0.727 177.014 176.117 0.284 0.000 1.033 169 I CA -1.083 60.339 61.300 0.203 0.000 1.071 169 I CB 2.138 40.219 38.000 0.135 0.000 1.255 169 I HN 0.586 nan 8.210 nan 0.000 0.445 170 K N 1.321 121.907 120.400 0.310 0.000 1.691 170 K HA -0.238 4.083 4.320 0.002 0.000 0.123 170 K C -0.042 176.756 176.600 0.330 0.000 1.045 170 K CA 1.593 58.040 56.287 0.266 0.000 0.330 170 K CB -1.370 31.229 32.500 0.164 0.000 0.652 170 K HN 0.793 nan 8.250 nan 0.000 0.869 171 E N 2.794 123.117 120.200 0.204 0.000 2.194 171 E HA 0.097 4.448 4.350 0.002 0.000 0.284 171 E C 0.715 177.395 176.600 0.133 0.000 1.035 171 E CA 0.166 56.628 56.400 0.103 0.000 0.836 171 E CB 0.365 30.077 29.700 0.019 0.000 1.070 171 E HN 0.610 nan 8.360 nan 0.000 0.401 172 H N 1.252 120.299 119.070 -0.039 0.000 3.124 172 H HA 0.285 4.841 4.556 0.002 0.000 0.250 172 H C 0.647 175.908 175.328 -0.111 0.000 1.184 172 H CA 0.108 56.125 56.048 -0.052 0.000 1.013 172 H CB 0.560 30.303 29.762 -0.031 0.000 1.891 172 H HN 0.640 nan 8.280 nan 0.000 0.687 173 G N 1.474 110.070 108.800 -0.339 0.000 2.186 173 G HA2 -0.137 3.824 3.960 0.002 0.000 0.130 173 G HA3 -0.137 3.824 3.960 0.002 0.000 0.130 173 G C -0.796 173.884 174.900 -0.367 0.000 1.031 173 G CA 0.039 44.973 45.100 -0.278 0.000 0.697 173 G HN 0.792 nan 8.290 nan 0.000 0.494 174 D N -2.043 118.074 120.400 -0.472 0.000 2.970 174 D HA 0.518 5.159 4.640 0.002 0.000 0.344 174 D C 0.058 176.071 176.300 -0.478 0.000 1.365 174 D CA -0.976 52.742 54.000 -0.471 0.000 0.910 174 D CB -0.221 40.482 40.800 -0.162 0.000 1.445 174 D HN -0.083 nan 8.370 nan 0.000 0.532 175 F N -1.007 118.790 119.950 -0.256 0.000 2.692 175 F HA 0.316 4.844 4.527 0.001 0.000 0.303 175 F C -0.234 175.053 175.800 -0.855 0.000 1.114 175 F CA -0.089 57.559 58.000 -0.587 0.000 1.361 175 F CB -0.183 38.356 39.000 -0.768 0.000 1.063 175 F HN 0.167 nan 8.300 nan 0.000 0.550 176 Y N -0.382 119.879 120.300 -0.066 0.000 2.535 176 Y HA 0.368 4.919 4.550 0.002 0.000 0.351 176 Y C -2.571 173.295 175.900 -0.057 0.000 1.050 176 Y CA -3.491 54.554 58.100 -0.092 0.000 1.168 176 Y CB -0.083 38.190 38.460 -0.312 0.000 1.116 176 Y HN -0.113 nan 8.280 nan 0.000 0.654 177 P HA -0.009 nan 4.420 nan 0.000 0.267 177 P C -0.136 177.232 177.300 0.114 0.000 1.200 177 P CA 0.214 63.362 63.100 0.080 0.000 0.772 177 P CB 0.691 32.430 31.700 0.066 0.000 0.855 178 F N 1.469 121.606 119.950 0.310 0.000 2.390 178 F HA 0.181 4.709 4.527 0.001 0.000 0.307 178 F C 1.615 177.479 175.800 0.106 0.000 1.227 178 F CA 0.379 58.467 58.000 0.147 0.000 1.179 178 F CB 0.145 39.161 39.000 0.025 0.000 1.280 178 F HN 0.357 nan 8.300 nan 0.000 0.548 179 D N -1.164 119.414 120.400 0.297 0.000 2.673 179 D HA 0.364 5.005 4.640 0.002 0.000 0.278 179 D C 0.626 176.989 176.300 0.106 0.000 1.393 179 D CA 0.320 54.419 54.000 0.164 0.000 0.805 179 D CB 0.048 40.929 40.800 0.134 0.000 1.110 179 D HN 0.772 nan 8.370 nan 0.000 0.476 180 G N 1.217 110.078 108.800 0.102 0.000 2.632 180 G HA2 -0.183 3.778 3.960 0.002 0.000 0.224 180 G HA3 -0.183 3.778 3.960 0.002 0.000 0.224 180 G C -2.810 172.097 174.900 0.012 0.000 1.341 180 G CA -0.809 44.322 45.100 0.051 0.000 0.880 180 G HN 0.247 nan 8.290 nan 0.000 0.566 181 P HA 0.461 nan 4.420 nan 0.000 0.275 181 P C 0.387 177.670 177.300 -0.030 0.000 1.227 181 P CA 1.370 64.447 63.100 -0.038 0.000 0.781 181 P CB 1.395 33.076 31.700 -0.032 0.000 0.906 182 S N 1.434 117.102 115.700 -0.052 0.000 3.662 182 S HA 0.088 4.559 4.470 0.002 0.000 0.787 182 S C 0.625 175.211 174.600 -0.023 0.000 1.315 182 S CA 1.404 59.590 58.200 -0.024 0.000 1.186 182 S CB -1.425 61.782 63.200 0.011 0.000 0.500 182 S HN 1.282 nan 8.310 nan 0.000 0.528 183 G N 1.798 110.591 108.800 -0.013 0.000 2.662 183 G HA2 -0.170 3.791 3.960 0.002 0.000 0.236 183 G HA3 -0.170 3.791 3.960 0.002 0.000 0.236 183 G C -0.241 174.651 174.900 -0.013 0.000 1.212 183 G CA -0.220 44.884 45.100 0.006 0.000 0.968 183 G HN 1.683 nan 8.290 nan 0.000 0.576 184 L N 1.914 123.165 121.223 0.046 0.000 2.455 184 L HA 0.379 4.720 4.340 0.002 0.000 0.272 184 L C 1.706 178.567 176.870 -0.015 0.000 1.174 184 L CA -0.302 54.588 54.840 0.083 0.000 0.869 184 L CB 0.433 42.643 42.059 0.252 0.000 1.130 184 L HN 0.498 nan 8.230 nan 0.000 0.474 185 L N 3.052 124.212 121.223 -0.105 0.000 2.408 185 L HA 0.452 4.793 4.340 0.002 0.000 0.215 185 L C 0.758 177.566 176.870 -0.103 0.000 1.081 185 L CA 0.330 55.028 54.840 -0.237 0.000 0.840 185 L CB -0.034 41.776 42.059 -0.415 0.000 1.002 185 L HN 0.857 nan 8.230 nan 0.000 0.468 186 A N -0.669 122.126 122.820 -0.042 0.000 2.481 186 A HA 0.545 4.866 4.320 0.002 0.000 0.295 186 A C -1.498 176.024 177.584 -0.103 0.000 0.986 186 A CA -0.658 51.269 52.037 -0.182 0.000 0.617 186 A CB 0.624 19.363 19.000 -0.435 0.000 1.364 186 A HN 0.323 nan 8.150 nan 0.000 0.452 187 H N -1.175 117.824 119.070 -0.119 0.000 3.003 187 H HA 0.862 5.419 4.556 0.002 0.000 0.327 187 H C -0.752 174.358 175.328 -0.363 0.000 1.353 187 H CA -0.618 55.280 56.048 -0.249 0.000 1.142 187 H CB 1.343 30.902 29.762 -0.339 0.000 1.864 187 H HN 2.057 nan 8.280 nan 0.000 0.529 188 A N 1.310 124.008 122.820 -0.203 0.000 2.549 188 A HA 0.592 4.913 4.320 0.002 0.000 0.297 188 A C -1.902 175.500 177.584 -0.303 0.000 1.061 188 A CA -0.752 51.195 52.037 -0.149 0.000 0.690 188 A CB 1.551 20.562 19.000 0.018 0.000 1.287 188 A HN 0.377 nan 8.150 nan 0.000 0.402 189 F N 1.211 121.113 119.950 -0.080 0.000 2.397 189 F HA 0.564 5.092 4.527 0.001 0.000 0.331 189 F C -1.942 173.841 175.800 -0.028 0.000 1.090 189 F CA -2.075 55.891 58.000 -0.055 0.000 1.065 189 F CB 0.948 40.004 39.000 0.094 0.000 1.184 189 F HN 0.278 nan 8.300 nan 0.000 0.499 190 P HA 0.149 nan 4.420 nan 0.000 0.273 190 P C -2.648 174.567 177.300 -0.142 0.000 1.250 190 P CA -1.265 61.813 63.100 -0.036 0.000 0.793 190 P CB -0.167 31.481 31.700 -0.086 0.000 1.011 191 P HA 0.300 nan 4.420 nan 0.000 0.265 191 P C 0.149 177.011 177.300 -0.731 0.000 1.193 191 P CA 0.968 63.484 63.100 -0.973 0.000 0.765 191 P CB 0.055 30.964 31.700 -1.318 0.000 0.823 192 G N 2.660 110.992 108.800 -0.780 0.000 2.337 192 G HA2 0.324 4.285 3.960 0.002 0.000 0.298 192 G HA3 0.324 4.285 3.960 0.002 0.000 0.298 192 G C -3.367 171.379 174.900 -0.257 0.000 1.335 192 G CA -0.859 43.987 45.100 -0.422 0.000 0.875 192 G HN 0.213 nan 8.290 nan 0.000 0.579 193 P HA 0.228 nan 4.420 nan 0.000 0.274 193 P C 0.912 178.077 177.300 -0.225 0.000 1.260 193 P CA -0.030 62.995 63.100 -0.124 0.000 0.793 193 P CB 0.442 32.074 31.700 -0.114 0.000 1.048 194 N N -0.845 117.771 118.700 -0.141 0.000 1.293 194 N HA -0.296 4.445 4.740 0.002 0.000 0.140 194 N C 1.155 176.579 175.510 -0.143 0.000 0.753 194 N CA 2.352 55.305 53.050 -0.161 0.000 0.979 194 N CB -1.594 36.735 38.487 -0.264 0.000 1.228 194 N HN 0.686 nan 8.380 nan 0.000 0.509 195 Y N 0.575 120.803 120.300 -0.121 0.000 2.553 195 Y HA 0.456 5.007 4.550 0.002 0.000 0.303 195 Y C 1.354 177.148 175.900 -0.177 0.000 1.194 195 Y CA 0.169 58.138 58.100 -0.218 0.000 1.305 195 Y CB -0.750 37.412 38.460 -0.498 0.000 1.045 195 Y HN 0.353 nan 8.280 nan 0.000 0.514 196 G N 0.740 109.388 108.800 -0.253 0.000 2.313 196 G HA2 0.357 4.318 3.960 0.002 0.000 0.250 196 G HA3 0.357 4.318 3.960 0.002 0.000 0.250 196 G C 1.028 176.049 174.900 0.202 0.000 1.281 196 G CA 0.158 45.212 45.100 -0.077 0.000 0.917 196 G HN 1.102 nan 8.290 nan 0.000 0.501 197 G N 2.362 111.329 108.800 0.278 0.000 2.199 197 G HA2 -0.258 3.703 3.960 0.002 0.000 0.254 197 G HA3 -0.258 3.703 3.960 0.002 0.000 0.254 197 G C 0.235 175.334 174.900 0.331 0.000 0.982 197 G CA 0.308 45.674 45.100 0.442 0.000 0.632 197 G HN 0.764 nan 8.290 nan 0.000 0.529 198 D N 1.124 121.687 120.400 0.273 0.000 2.372 198 D HA 0.601 5.242 4.640 0.002 0.000 0.243 198 D C 0.538 176.893 176.300 0.092 0.000 1.121 198 D CA 1.085 55.186 54.000 0.169 0.000 0.898 198 D CB 1.397 42.255 40.800 0.098 0.000 1.202 198 D HN 0.817 nan 8.370 nan 0.000 0.428 199 A N 2.491 125.324 122.820 0.021 0.000 2.343 199 A HA 0.540 4.861 4.320 0.002 0.000 0.316 199 A C -1.008 176.474 177.584 -0.169 0.000 1.104 199 A CA -0.630 51.338 52.037 -0.115 0.000 0.768 199 A CB 0.728 19.748 19.000 0.032 0.000 1.213 199 A HN 0.686 nan 8.150 nan 0.000 0.456 200 H N 0.545 119.453 119.070 -0.269 0.000 2.529 200 H HA 0.556 5.113 4.556 0.002 0.000 0.348 200 H C -1.597 173.363 175.328 -0.612 0.000 1.079 200 H CA -0.402 55.512 56.048 -0.222 0.000 1.198 200 H CB 1.787 31.585 29.762 0.061 0.000 1.521 200 H HN 0.581 nan 8.280 nan 0.000 0.514 201 F N 1.147 120.923 119.950 -0.289 0.000 2.467 201 F HA 0.110 4.638 4.527 0.001 0.000 0.336 201 F C 0.262 175.683 175.800 -0.630 0.000 1.123 201 F CA -1.018 56.620 58.000 -0.604 0.000 0.964 201 F CB 1.329 39.614 39.000 -1.191 0.000 1.136 201 F HN 0.510 nan 8.300 nan 0.000 0.447 202 D N 2.350 122.275 120.400 -0.791 0.000 2.358 202 D HA -0.020 4.621 4.640 0.002 0.000 0.258 202 D C 0.404 176.735 176.300 0.051 0.000 1.223 202 D CA 0.402 53.846 54.000 -0.927 0.000 0.886 202 D CB 0.741 40.901 40.800 -1.066 0.000 1.120 202 D HN 0.505 nan 8.370 nan 0.000 0.482 203 D N 2.171 122.633 120.400 0.104 0.000 2.336 203 D HA -0.026 4.614 4.640 0.002 0.000 0.229 203 D C 0.443 176.823 176.300 0.134 0.000 1.061 203 D CA 0.186 54.353 54.000 0.279 0.000 0.875 203 D CB 0.342 41.280 40.800 0.230 0.000 0.904 203 D HN 0.353 nan 8.370 nan 0.000 0.525 204 D N 0.025 120.445 120.400 0.034 0.000 2.340 204 D HA -0.008 4.633 4.640 0.002 0.000 0.220 204 D C 0.428 176.681 176.300 -0.079 0.000 1.039 204 D CA 0.385 54.380 54.000 -0.008 0.000 0.866 204 D CB 0.444 41.242 40.800 -0.005 0.000 0.913 204 D HN 0.248 nan 8.370 nan 0.000 0.523 205 E N 0.212 120.316 120.200 -0.159 0.000 2.312 205 E HA 0.232 4.583 4.350 0.002 0.000 0.259 205 E C -0.026 176.319 176.600 -0.424 0.000 1.122 205 E CA -0.122 56.038 56.400 -0.401 0.000 0.922 205 E CB 0.822 29.984 29.700 -0.896 0.000 1.109 205 E HN -0.217 nan 8.360 nan 0.000 0.442 206 T N 1.643 115.953 114.554 -0.407 0.000 2.733 206 T HA 0.278 4.629 4.350 0.002 0.000 0.294 206 T C -0.712 173.752 174.700 -0.393 0.000 0.956 206 T CA -0.391 61.539 62.100 -0.285 0.000 0.987 206 T CB -0.019 68.750 68.868 -0.165 0.000 0.920 206 T HN 0.180 nan 8.240 nan 0.000 0.470 207 W N 2.936 124.253 121.300 0.029 0.000 2.433 207 W HA 0.528 5.189 4.660 0.002 0.000 0.315 207 W C 0.774 177.290 176.519 -0.005 0.000 1.087 207 W CA -0.720 56.644 57.345 0.032 0.000 1.205 207 W CB 1.118 30.604 29.460 0.044 0.000 1.288 207 W HN 0.606 nan 8.180 nan 0.000 0.504 208 T N -1.917 112.777 114.554 0.233 0.000 2.883 208 T HA 0.442 4.792 4.350 0.002 0.000 0.296 208 T C 0.315 175.094 174.700 0.131 0.000 1.117 208 T CA -0.881 61.291 62.100 0.119 0.000 1.006 208 T CB 1.514 70.404 68.868 0.038 0.000 1.191 208 T HN 0.275 nan 8.240 nan 0.000 0.508 209 S N -0.016 115.733 115.700 0.082 0.000 2.572 209 S HA 0.348 4.819 4.470 0.002 0.000 0.228 209 S C 0.994 175.656 174.600 0.104 0.000 0.963 209 S CA -0.113 58.139 58.200 0.086 0.000 0.939 209 S CB -0.593 62.627 63.200 0.034 0.000 0.804 209 S HN 1.034 nan 8.310 nan 0.000 0.480 210 S N 1.749 117.500 115.700 0.085 0.000 3.206 210 S HA 0.538 5.009 4.470 0.002 0.000 0.261 210 S C 1.210 175.778 174.600 -0.053 0.000 1.020 210 S CA 0.209 58.444 58.200 0.058 0.000 1.078 210 S CB 0.438 63.635 63.200 -0.006 0.000 1.301 210 S HN 0.241 nan 8.310 nan 0.000 0.677 211 S N 0.515 116.040 115.700 -0.293 0.000 2.444 211 S HA 0.326 4.797 4.470 0.002 0.000 0.223 211 S C 0.278 174.592 174.600 -0.477 0.000 1.054 211 S CA -0.151 57.550 58.200 -0.832 0.000 0.947 211 S CB -0.739 61.983 63.200 -0.798 0.000 0.850 211 S HN 0.519 nan 8.310 nan 0.000 0.527 212 K N 2.963 123.193 120.400 -0.282 0.000 2.511 212 K HA 0.415 4.736 4.320 0.002 0.000 0.280 212 K C 1.160 177.632 176.600 -0.214 0.000 1.008 212 K CA 1.330 57.487 56.287 -0.216 0.000 1.050 212 K CB -0.583 31.830 32.500 -0.144 0.000 0.889 212 K HN 0.653 nan 8.250 nan 0.000 0.484 213 G N 2.584 111.221 108.800 -0.271 0.000 2.499 213 G HA2 -0.277 3.684 3.960 0.002 0.000 0.232 213 G HA3 -0.277 3.684 3.960 0.002 0.000 0.232 213 G C -1.202 173.399 174.900 -0.498 0.000 1.251 213 G CA -0.519 44.383 45.100 -0.329 0.000 0.917 213 G HN 0.462 nan 8.290 nan 0.000 0.580 214 Y N 1.343 121.447 120.300 -0.326 0.000 2.352 214 Y HA 0.503 5.053 4.550 0.001 0.000 0.339 214 Y C 0.802 176.701 175.900 -0.002 0.000 0.992 214 Y CA -0.574 57.291 58.100 -0.391 0.000 1.100 214 Y CB 1.688 39.670 38.460 -0.798 0.000 1.192 214 Y HN 0.586 nan 8.280 nan 0.000 0.458 215 N N 4.222 123.143 118.700 0.368 0.000 2.405 215 N HA -0.041 4.700 4.740 0.002 0.000 0.260 215 N C 0.782 176.548 175.510 0.427 0.000 1.152 215 N CA 0.003 53.311 53.050 0.430 0.000 0.948 215 N CB 0.877 39.708 38.487 0.573 0.000 1.111 215 N HN 0.821 nan 8.380 nan 0.000 0.485 216 L N 6.567 128.005 121.223 0.358 0.000 2.079 216 L HA -0.105 4.236 4.340 0.002 0.000 0.210 216 L C 1.778 178.666 176.870 0.031 0.000 1.081 216 L CA 1.677 56.614 54.840 0.162 0.000 0.752 216 L CB -0.933 41.072 42.059 -0.090 0.000 0.896 216 L HN 0.639 nan 8.230 nan 0.000 0.433 217 F N -0.262 119.659 119.950 -0.048 0.000 2.075 217 F HA -0.212 4.316 4.527 0.001 0.000 0.297 217 F C 1.994 177.735 175.800 -0.099 0.000 1.113 217 F CA 1.952 59.888 58.000 -0.106 0.000 1.218 217 F CB -0.591 38.345 39.000 -0.107 0.000 0.984 217 F HN 0.050 nan 8.300 nan 0.000 0.472 218 L N -0.225 120.776 121.223 -0.370 0.000 2.046 218 L HA -0.214 4.127 4.340 0.002 0.000 0.208 218 L C 2.433 179.208 176.870 -0.157 0.000 1.077 218 L CA 1.286 55.852 54.840 -0.457 0.000 0.747 218 L CB -1.029 41.011 42.059 -0.031 0.000 0.896 218 L HN 0.100 nan 8.230 nan 0.000 0.432 219 V N 0.134 120.108 119.914 0.100 0.000 2.307 219 V HA -0.273 3.848 4.120 0.002 0.000 0.245 219 V C 2.804 178.918 176.094 0.033 0.000 1.045 219 V CA 1.750 64.152 62.300 0.170 0.000 1.024 219 V CB -0.974 31.067 31.823 0.364 0.000 0.651 219 V HN 0.467 nan 8.190 nan 0.000 0.449 220 A N 0.371 123.140 122.820 -0.086 0.000 1.859 220 A HA -0.228 4.093 4.320 0.002 0.000 0.217 220 A C 2.497 179.646 177.584 -0.726 0.000 1.198 220 A CA 2.629 54.380 52.037 -0.475 0.000 0.629 220 A CB -1.154 17.604 19.000 -0.403 0.000 0.830 220 A HN 0.624 nan 8.150 nan 0.000 0.446 221 A N -0.899 121.628 122.820 -0.488 0.000 1.915 221 A HA -0.324 3.997 4.320 0.002 0.000 0.220 221 A C 2.051 179.707 177.584 0.120 0.000 1.198 221 A CA 2.595 54.496 52.037 -0.228 0.000 0.647 221 A CB -1.096 17.531 19.000 -0.621 0.000 0.825 221 A HN 0.884 nan 8.150 nan 0.000 0.456 222 H N -0.807 118.223 119.070 -0.066 0.000 2.326 222 H HA -0.080 4.477 4.556 0.002 0.000 0.301 222 H C 2.073 177.361 175.328 -0.068 0.000 1.081 222 H CA 1.716 57.780 56.048 0.028 0.000 1.334 222 H CB 0.045 29.829 29.762 0.037 0.000 1.385 222 H HN 0.403 nan 8.280 nan 0.000 0.504 223 E N 0.438 120.662 120.200 0.040 0.000 2.051 223 E HA -0.178 4.173 4.350 0.002 0.000 0.192 223 E C 2.314 178.905 176.600 -0.015 0.000 0.991 223 E CA 1.157 57.560 56.400 0.005 0.000 0.799 223 E CB -0.566 29.006 29.700 -0.214 0.000 0.748 223 E HN 0.612 nan 8.360 nan 0.000 0.449 224 F N 0.748 120.637 119.950 -0.103 0.000 2.216 224 F HA -0.117 4.410 4.527 0.001 0.000 0.300 224 F C 2.488 178.025 175.800 -0.438 0.000 1.085 224 F CA 0.323 58.187 58.000 -0.228 0.000 1.326 224 F CB -0.463 38.323 39.000 -0.356 0.000 1.027 224 F HN 0.142 nan 8.300 nan 0.000 0.497 225 G N 0.112 108.685 108.800 -0.379 0.000 2.513 225 G HA2 -0.291 3.670 3.960 0.002 0.000 0.219 225 G HA3 -0.291 3.670 3.960 0.002 0.000 0.219 225 G C 1.341 175.946 174.900 -0.492 0.000 1.160 225 G CA 1.179 45.785 45.100 -0.823 0.000 0.767 225 G HN 0.342 nan 8.290 nan 0.000 0.571 226 H N 0.775 119.713 119.070 -0.219 0.000 2.353 226 H HA -0.016 4.541 4.556 0.002 0.000 0.300 226 H C 3.043 178.331 175.328 -0.067 0.000 1.090 226 H CA 1.406 57.357 56.048 -0.161 0.000 1.327 226 H CB -0.563 29.104 29.762 -0.159 0.000 1.383 226 H HN 0.304 nan 8.280 nan 0.000 0.508 227 S N 0.545 116.332 115.700 0.145 0.000 2.420 227 S HA -0.086 4.385 4.470 0.002 0.000 0.237 227 S C 2.158 176.945 174.600 0.313 0.000 1.023 227 S CA 0.780 59.128 58.200 0.248 0.000 0.991 227 S CB -0.133 63.251 63.200 0.306 0.000 0.792 227 S HN 0.296 nan 8.310 nan 0.000 0.488 228 L N -0.220 121.104 121.223 0.167 0.000 2.585 228 L HA 0.320 4.661 4.340 0.002 0.000 0.226 228 L C 1.554 178.542 176.870 0.197 0.000 1.113 228 L CA 0.373 55.387 54.840 0.290 0.000 0.876 228 L CB 0.083 42.218 42.059 0.126 0.000 1.072 228 L HN 0.465 nan 8.230 nan 0.000 0.468 229 G N 0.281 109.097 108.800 0.027 0.000 2.159 229 G HA2 -0.177 3.784 3.960 0.002 0.000 0.170 229 G HA3 -0.177 3.784 3.960 0.002 0.000 0.170 229 G C -0.010 174.858 174.900 -0.053 0.000 1.007 229 G CA -0.642 44.434 45.100 -0.039 0.000 0.672 229 G HN 0.097 nan 8.290 nan 0.000 0.507 230 L N 1.230 122.404 121.223 -0.082 0.000 2.305 230 L HA 0.480 4.821 4.340 0.002 0.000 0.281 230 L C 0.572 177.419 176.870 -0.040 0.000 1.085 230 L CA -0.670 54.113 54.840 -0.094 0.000 0.813 230 L CB 1.092 43.045 42.059 -0.178 0.000 1.157 230 L HN 0.149 nan 8.230 nan 0.000 0.436 231 D N 0.821 121.212 120.400 -0.016 0.000 2.496 231 D HA 0.183 4.824 4.640 0.002 0.000 0.283 231 D C -0.240 176.081 176.300 0.035 0.000 1.214 231 D CA -0.388 53.603 54.000 -0.015 0.000 1.089 231 D CB 0.564 41.331 40.800 -0.055 0.000 1.141 231 D HN 0.386 nan 8.370 nan 0.000 0.580 232 H N -0.591 118.572 119.070 0.155 0.000 2.652 232 H HA 0.282 4.839 4.556 0.002 0.000 0.349 232 H C 0.159 175.564 175.328 0.129 0.000 1.099 232 H CA -0.321 55.816 56.048 0.148 0.000 1.417 232 H CB 1.049 30.887 29.762 0.128 0.000 1.457 232 H HN 0.017 nan 8.280 nan 0.000 0.568 233 S N 0.642 116.533 115.700 0.319 0.000 2.669 233 S HA 0.062 4.533 4.470 0.002 0.000 0.270 233 S C 1.202 176.007 174.600 0.341 0.000 1.225 233 S CA -0.775 57.588 58.200 0.272 0.000 0.991 233 S CB 0.639 63.993 63.200 0.257 0.000 0.987 233 S HN 0.848 nan 8.310 nan 0.000 0.552 234 K N 0.765 121.325 120.400 0.267 0.000 2.352 234 K HA 0.205 4.526 4.320 0.002 0.000 0.194 234 K C 0.005 176.731 176.600 0.210 0.000 1.038 234 K CA -0.102 56.360 56.287 0.291 0.000 1.023 234 K CB -0.001 32.599 32.500 0.167 0.000 0.840 234 K HN 0.411 nan 8.250 nan 0.000 0.519 235 D N 2.938 123.397 120.400 0.099 0.000 2.346 235 D HA 0.072 4.713 4.640 0.002 0.000 0.260 235 D C -1.789 174.243 176.300 -0.446 0.000 1.252 235 D CA -2.170 51.771 54.000 -0.099 0.000 0.895 235 D CB 1.569 42.350 40.800 -0.031 0.000 1.097 235 D HN -0.001 nan 8.370 nan 0.000 0.489 236 P HA 0.051 nan 4.420 nan 0.000 0.236 236 P C 0.697 177.594 177.300 -0.672 0.000 1.172 236 P CA 0.497 62.725 63.100 -1.453 0.000 0.759 236 P CB 0.322 31.554 31.700 -0.780 0.000 0.843 237 G N -1.663 106.926 108.800 -0.351 0.000 3.596 237 G HA2 0.411 4.372 3.960 0.002 0.000 0.274 237 G HA3 0.411 4.372 3.960 0.002 0.000 0.274 237 G C 0.161 175.026 174.900 -0.057 0.000 1.007 237 G CA 0.081 45.087 45.100 -0.158 0.000 0.825 237 G HN 0.325 nan 8.290 nan 0.000 0.508 238 A N 0.426 123.240 122.820 -0.010 0.000 2.331 238 A HA 0.570 4.891 4.320 0.002 0.000 0.283 238 A C 1.296 179.003 177.584 0.205 0.000 1.142 238 A CA -0.549 51.549 52.037 0.102 0.000 0.812 238 A CB 0.932 20.018 19.000 0.145 0.000 1.074 238 A HN 0.406 nan 8.150 nan 0.000 0.497 239 L N 2.517 123.859 121.223 0.198 0.000 2.127 239 L HA -0.124 4.217 4.340 0.002 0.000 0.211 239 L C 1.686 178.791 176.870 0.391 0.000 1.089 239 L CA 1.991 56.995 54.840 0.273 0.000 0.757 239 L CB -0.428 41.778 42.059 0.243 0.000 0.899 239 L HN 0.686 nan 8.230 nan 0.000 0.434 240 M N -1.033 118.746 119.600 0.299 0.000 2.628 240 M HA 0.042 4.523 4.480 0.002 0.000 0.232 240 M C 0.169 176.742 176.300 0.456 0.000 1.128 240 M CA -0.239 55.185 55.300 0.207 0.000 1.040 240 M CB -1.343 31.303 32.600 0.077 0.000 1.608 240 M HN 0.117 nan 8.290 nan 0.000 0.507 241 F N 3.196 123.299 119.950 0.256 0.000 2.578 241 F HA 0.150 4.678 4.527 0.002 0.000 0.381 241 F C -1.430 174.434 175.800 0.108 0.000 1.069 241 F CA -1.960 56.131 58.000 0.152 0.000 1.231 241 F CB 0.526 39.576 39.000 0.083 0.000 1.086 241 F HN 0.007 nan 8.300 nan 0.000 0.564 242 P HA -0.118 nan 4.420 nan 0.000 0.221 242 P C -0.157 176.857 177.300 -0.475 0.000 1.145 242 P CA 1.490 64.164 63.100 -0.709 0.000 0.795 242 P CB 0.037 31.182 31.700 -0.925 0.000 0.775 243 I N -1.672 118.639 120.570 -0.432 0.000 2.359 243 I HA 0.179 4.349 4.170 0.002 0.000 0.294 243 I C 0.181 176.334 176.117 0.061 0.000 0.987 243 I CA -1.426 59.788 61.300 -0.143 0.000 1.225 243 I CB 0.846 38.786 38.000 -0.100 0.000 1.366 243 I HN -0.173 nan 8.210 nan 0.000 0.466 244 Y N 5.934 126.238 120.300 0.006 0.000 2.511 244 Y HA 0.211 4.762 4.550 0.002 0.000 0.332 244 Y C -0.206 175.775 175.900 0.135 0.000 1.177 244 Y CA 0.454 58.608 58.100 0.089 0.000 1.422 244 Y CB 0.618 39.195 38.460 0.195 0.000 1.271 244 Y HN 0.534 nan 8.280 nan 0.000 0.550 245 T N 6.759 120.930 114.554 -0.639 0.000 2.993 245 T HA 0.192 4.543 4.350 0.002 0.000 0.312 245 T C -1.819 172.512 174.700 -0.614 0.000 1.115 245 T CA -0.598 61.213 62.100 -0.481 0.000 1.027 245 T CB 0.742 69.527 68.868 -0.138 0.000 1.116 245 T HN 0.565 nan 8.240 nan 0.000 0.464 246 Y N 2.452 122.471 120.300 -0.468 0.000 2.352 246 Y HA 0.644 5.195 4.550 0.002 0.000 0.326 246 Y C 0.613 176.469 175.900 -0.073 0.000 1.166 246 Y CA -0.028 57.933 58.100 -0.233 0.000 1.182 246 Y CB 1.136 39.563 38.460 -0.056 0.000 1.216 246 Y HN 0.859 nan 8.280 nan 0.000 0.474 253 M N 7.336 126.463 119.600 -0.789 0.000 2.321 253 M HA 0.483 4.964 4.480 0.002 0.000 0.315 253 M C -1.519 174.161 176.300 -1.033 0.000 1.052 253 M CA -1.326 53.565 55.300 -0.683 0.000 0.936 253 M CB 1.576 33.982 32.600 -0.323 0.000 1.639 253 M HN 0.747 nan 8.290 nan 0.000 0.433 254 L N 8.244 129.011 121.223 -0.760 0.000 2.654 254 L HA 0.255 4.596 4.340 0.002 0.000 0.271 254 L C -2.250 174.431 176.870 -0.314 0.000 1.169 254 L CA -0.459 54.075 54.840 -0.510 0.000 0.947 254 L CB -0.148 41.745 42.059 -0.277 0.000 1.232 254 L HN 0.448 nan 8.230 nan 0.000 0.486 255 P HA -0.015 nan 4.420 nan 0.000 0.267 255 P C -0.027 177.234 177.300 -0.064 0.000 1.201 255 P CA 0.136 63.155 63.100 -0.135 0.000 0.775 255 P CB 0.562 32.216 31.700 -0.077 0.000 0.854 256 D N 0.761 121.135 120.400 -0.044 0.000 2.219 256 D HA -0.181 4.460 4.640 0.002 0.000 0.205 256 D C 1.337 177.652 176.300 0.026 0.000 0.970 256 D CA 1.162 55.156 54.000 -0.010 0.000 0.851 256 D CB -0.246 40.546 40.800 -0.013 0.000 0.943 256 D HN 0.408 nan 8.370 nan 0.000 0.488 257 D N -0.467 119.951 120.400 0.030 0.000 2.178 257 D HA -0.148 4.493 4.640 0.002 0.000 0.202 257 D C 1.365 177.726 176.300 0.102 0.000 0.974 257 D CA 1.175 55.210 54.000 0.060 0.000 0.841 257 D CB 0.059 40.894 40.800 0.059 0.000 0.953 257 D HN 0.169 nan 8.370 nan 0.000 0.478 258 D N -0.213 120.256 120.400 0.116 0.000 2.103 258 D HA -0.105 4.536 4.640 0.002 0.000 0.199 258 D C 2.358 178.808 176.300 0.250 0.000 0.978 258 D CA 0.563 54.691 54.000 0.214 0.000 0.829 258 D CB -0.344 40.567 40.800 0.185 0.000 0.981 258 D HN 0.164 nan 8.370 nan 0.000 0.464 259 V N 1.846 121.845 119.914 0.141 0.000 2.252 259 V HA -0.262 3.859 4.120 0.002 0.000 0.249 259 V C 2.575 178.760 176.094 0.152 0.000 1.056 259 V CA 1.672 64.058 62.300 0.143 0.000 1.022 259 V CB -0.480 31.383 31.823 0.066 0.000 0.641 259 V HN 0.176 nan 8.190 nan 0.000 0.445 260 Q N -0.090 119.775 119.800 0.109 0.000 2.226 260 Q HA -0.127 4.214 4.340 0.002 0.000 0.204 260 Q C 2.330 178.393 176.000 0.105 0.000 0.975 260 Q CA 1.730 57.588 55.803 0.092 0.000 0.866 260 Q CB -0.755 28.021 28.738 0.064 0.000 0.915 260 Q HN 0.729 nan 8.270 nan 0.000 0.440 261 G N 0.798 109.678 108.800 0.133 0.000 2.404 261 G HA2 -0.215 3.746 3.960 0.002 0.000 0.215 261 G HA3 -0.215 3.746 3.960 0.002 0.000 0.215 261 G C 1.476 176.463 174.900 0.144 0.000 1.174 261 G CA 0.442 45.619 45.100 0.127 0.000 0.780 261 G HN 0.335 nan 8.290 nan 0.000 0.537 262 I N 0.448 121.164 120.570 0.244 0.000 2.546 262 I HA -0.046 4.125 4.170 0.002 0.000 0.255 262 I C 2.756 179.034 176.117 0.269 0.000 1.163 262 I CA 1.028 62.507 61.300 0.299 0.000 1.457 262 I CB -0.007 38.295 38.000 0.503 0.000 1.092 262 I HN 0.215 nan 8.210 nan 0.000 0.434 263 Q N -0.530 119.395 119.800 0.208 0.000 2.245 263 Q HA -0.108 4.233 4.340 0.002 0.000 0.201 263 Q C 2.305 178.363 176.000 0.095 0.000 0.955 263 Q CA 1.423 57.325 55.803 0.164 0.000 0.870 263 Q CB -0.224 28.594 28.738 0.135 0.000 0.945 263 Q HN 0.654 nan 8.270 nan 0.000 0.461 264 S N 0.587 116.325 115.700 0.064 0.000 2.419 264 S HA -0.107 4.364 4.470 0.002 0.000 0.233 264 S C 1.880 176.456 174.600 -0.041 0.000 1.016 264 S CA 0.716 58.926 58.200 0.016 0.000 0.974 264 S CB -0.260 62.948 63.200 0.012 0.000 0.786 264 S HN 0.248 nan 8.310 nan 0.000 0.492 265 L N -1.307 119.865 121.223 -0.084 0.000 2.084 265 L HA 0.167 4.508 4.340 0.002 0.000 0.202 265 L C 1.530 178.160 176.870 -0.400 0.000 1.074 265 L CA 1.049 55.688 54.840 -0.334 0.000 0.757 265 L CB -0.179 41.563 42.059 -0.529 0.000 0.918 265 L HN 0.320 nan 8.230 nan 0.000 0.444 266 Y N -0.606 119.738 120.300 0.074 0.000 2.641 266 Y HA 0.467 5.018 4.550 0.001 0.000 0.248 266 Y C 1.054 176.995 175.900 0.068 0.000 1.170 266 Y CA -0.073 58.072 58.100 0.075 0.000 1.201 266 Y CB 0.148 38.664 38.460 0.094 0.000 1.232 266 Y HN 0.169 nan 8.280 nan 0.000 0.537 267 G N 1.517 110.414 108.800 0.162 0.000 2.877 267 G HA2 -0.247 3.714 3.960 0.002 0.000 0.279 267 G HA3 -0.247 3.714 3.960 0.002 0.000 0.279 267 G C -2.173 172.812 174.900 0.142 0.000 1.431 267 G CA -0.468 44.707 45.100 0.124 0.000 0.883 267 G HN 0.132 nan 8.290 nan 0.000 0.547 268 P HA 0.219 nan 4.420 nan 0.000 0.227 268 P C 1.628 178.986 177.300 0.097 0.000 1.161 268 P CA 2.022 65.183 63.100 0.101 0.000 0.788 268 P CB -0.076 31.668 31.700 0.074 0.000 0.822 269 G N 0.544 109.397 108.800 0.088 0.000 2.569 269 G HA2 -0.257 3.703 3.960 0.002 0.000 0.259 269 G HA3 -0.257 3.703 3.960 0.002 0.000 0.259 269 G C -0.590 174.344 174.900 0.055 0.000 1.263 269 G CA 0.019 45.160 45.100 0.068 0.000 0.928 269 G HN 0.367 nan 8.290 nan 0.000 0.572 270 D N 1.455 121.884 120.400 0.048 0.000 2.358 270 D HA 0.270 4.911 4.640 0.002 0.000 0.258 270 D C 1.377 177.704 176.300 0.044 0.000 1.223 270 D CA 0.113 54.137 54.000 0.040 0.000 0.886 270 D CB 0.313 41.134 40.800 0.034 0.000 1.120 270 D HN 0.454 nan 8.370 nan 0.000 0.482 271 E N 2.827 123.051 120.200 0.039 0.000 2.405 271 E HA 0.024 4.375 4.350 0.002 0.000 0.194 271 E C 0.117 176.737 176.600 0.033 0.000 1.149 271 E CA 0.220 56.644 56.400 0.038 0.000 0.933 271 E CB 0.330 30.051 29.700 0.034 0.000 1.028 271 E HN 0.427 nan 8.360 nan 0.000 0.487 272 D N 0.000 120.420 120.400 0.033 0.000 6.856 272 D HA 0.000 4.641 4.640 0.002 0.000 0.175 272 D CA 0.000 54.017 54.000 0.028 0.000 0.868 272 D CB 0.000 40.814 40.800 0.023 0.000 0.688 272 D HN 0.000 nan 8.370 nan 0.000 0.683