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 1q3a_1_C DATA FIRST_RESID 106 DATA SEQUENCE PKWRKTHLTY RIVNYTPDLP RDAVDSAIEK ALKVWEEVTP LTFSRLYEGE DATA SEQUENCE ADIMISFAVK EHGDNYSFDG PGHSLAHAYP PGPGLYGDIH FDDDEKWTED DATA SEQUENCE ASGTNLFLVA AHELGHSLGL FHSANTEALM YPLYNSXXXL AQFRLSQDDV DATA SEQUENCE NGIQSLYG 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 106 P HA 0.000 nan 4.420 nan 0.000 0.216 106 P C 0.000 177.178 177.300 -0.204 0.000 1.155 106 P CA 0.000 62.979 63.100 -0.202 0.000 0.800 106 P CB 0.000 31.531 31.700 -0.281 0.000 0.726 107 K N -1.529 118.730 120.400 -0.234 0.000 2.512 107 K HA 0.690 5.009 4.320 -0.002 0.000 0.263 107 K C -1.454 175.117 176.600 -0.049 0.000 0.966 107 K CA -0.777 55.378 56.287 -0.220 0.000 0.851 107 K CB 1.213 33.370 32.500 -0.572 0.000 1.395 107 K HN 0.313 nan 8.250 nan 0.000 0.440 108 W N 0.922 122.363 121.300 0.234 0.000 2.184 108 W HA 0.333 4.992 4.660 -0.002 0.000 0.338 108 W C 1.279 177.874 176.519 0.126 0.000 1.257 108 W CA -0.370 57.076 57.345 0.169 0.000 1.243 108 W CB 0.625 30.189 29.460 0.173 0.000 1.122 108 W HN 0.479 nan 8.180 nan 0.000 0.585 109 R N 1.406 122.088 120.500 0.303 0.000 2.334 109 R HA 0.077 4.416 4.340 -0.002 0.000 0.216 109 R C -0.040 176.363 176.300 0.171 0.000 0.905 109 R CA 0.248 56.457 56.100 0.183 0.000 1.064 109 R CB -0.248 30.105 30.300 0.090 0.000 1.046 109 R HN 0.496 nan 8.270 nan 0.000 0.508 110 K N -0.914 119.611 120.400 0.207 0.000 2.166 110 K HA 0.312 4.631 4.320 -0.002 0.000 0.245 110 K C 0.362 177.013 176.600 0.085 0.000 0.967 110 K CA -0.479 55.875 56.287 0.111 0.000 0.863 110 K CB 1.301 33.837 32.500 0.060 0.000 1.107 110 K HN -0.220 nan 8.250 nan 0.000 0.436 111 T N -3.022 111.555 114.554 0.038 0.000 3.014 111 T HA -0.032 4.317 4.350 -0.002 0.000 0.250 111 T C 0.442 175.101 174.700 -0.068 0.000 1.060 111 T CA 0.262 62.348 62.100 -0.022 0.000 1.040 111 T CB -0.320 68.547 68.868 -0.002 0.000 0.971 111 T HN 0.752 nan 8.240 nan 0.000 0.497 112 H N 0.863 119.851 119.070 -0.137 0.000 2.556 112 H HA 0.618 5.173 4.556 -0.001 0.000 0.310 112 H C -1.144 174.077 175.328 -0.178 0.000 1.057 112 H CA -1.077 54.876 56.048 -0.158 0.000 1.264 112 H CB 0.337 30.052 29.762 -0.079 0.000 1.404 112 H HN 0.118 nan 8.280 nan 0.000 0.462 113 L N 4.605 125.888 121.223 0.101 0.000 2.334 113 L HA 0.378 4.717 4.340 -0.002 0.000 0.273 113 L C 0.268 177.243 176.870 0.174 0.000 1.013 113 L CA -0.817 53.969 54.840 -0.090 0.000 0.816 113 L CB 2.198 44.080 42.059 -0.296 0.000 1.278 113 L HN 0.683 nan 8.230 nan 0.000 0.431 114 T N -1.545 113.037 114.554 0.047 0.000 2.940 114 T HA 0.724 5.073 4.350 -0.002 0.000 0.288 114 T C -0.840 173.964 174.700 0.174 0.000 1.033 114 T CA -0.687 61.491 62.100 0.129 0.000 1.033 114 T CB 1.712 70.580 68.868 0.000 0.000 1.079 114 T HN 0.526 nan 8.240 nan 0.000 0.496 115 Y N -1.089 119.217 120.300 0.010 0.000 2.562 115 Y HA 0.818 5.367 4.550 -0.001 0.000 0.345 115 Y C -0.818 175.040 175.900 -0.070 0.000 1.045 115 Y CA -1.517 56.560 58.100 -0.039 0.000 1.028 115 Y CB 1.835 40.254 38.460 -0.068 0.000 1.297 115 Y HN 0.888 nan 8.280 nan 0.000 0.463 116 R N 3.046 123.518 120.500 -0.047 0.000 2.538 116 R HA 0.587 4.926 4.340 -0.002 0.000 0.292 116 R C -1.835 174.423 176.300 -0.070 0.000 1.008 116 R CA -0.815 55.184 56.100 -0.168 0.000 0.896 116 R CB 1.524 31.756 30.300 -0.113 0.000 1.187 116 R HN 0.923 nan 8.270 nan 0.000 0.440 117 I N 5.041 125.527 120.570 -0.140 0.000 2.363 117 I HA 0.030 4.199 4.170 -0.002 0.000 0.292 117 I C 1.195 177.199 176.117 -0.189 0.000 1.075 117 I CA -0.165 61.041 61.300 -0.156 0.000 1.333 117 I CB 1.540 39.404 38.000 -0.226 0.000 1.415 117 I HN 0.516 nan 8.210 nan 0.000 0.502 118 V N 5.832 125.673 119.914 -0.121 0.000 2.488 118 V HA -0.079 4.040 4.120 -0.002 0.000 0.246 118 V C 0.508 176.572 176.094 -0.050 0.000 1.046 118 V CA 1.341 63.602 62.300 -0.065 0.000 1.053 118 V CB -0.851 30.958 31.823 -0.023 0.000 0.679 118 V HN 1.003 nan 8.190 nan 0.000 0.458 119 N N -2.218 116.440 118.700 -0.069 0.000 3.039 119 N HA 0.343 5.082 4.740 -0.002 0.000 0.257 119 N C -1.485 173.996 175.510 -0.047 0.000 1.497 119 N CA -0.874 52.179 53.050 0.006 0.000 0.861 119 N CB 1.165 39.714 38.487 0.104 0.000 1.479 119 N HN 0.019 nan 8.380 nan 0.000 0.547 120 Y N -1.446 118.927 120.300 0.122 0.000 2.536 120 Y HA 0.576 5.125 4.550 -0.002 0.000 0.347 120 Y C 0.509 176.198 175.900 -0.352 0.000 1.000 120 Y CA -0.862 57.209 58.100 -0.047 0.000 1.051 120 Y CB 2.379 40.806 38.460 -0.054 0.000 1.259 120 Y HN 0.659 nan 8.280 nan 0.000 0.468 121 T N 1.994 116.119 114.554 -0.715 0.000 2.909 121 T HA 0.287 4.635 4.350 -0.002 0.000 0.289 121 T C -2.065 172.450 174.700 -0.309 0.000 1.005 121 T CA -2.031 59.575 62.100 -0.823 0.000 1.084 121 T CB 0.989 68.947 68.868 -1.517 0.000 0.975 121 T HN 0.423 nan 8.240 nan 0.000 0.509 122 P HA 0.156 nan 4.420 nan 0.000 0.241 122 P C 0.734 177.990 177.300 -0.072 0.000 1.191 122 P CA 0.152 63.199 63.100 -0.087 0.000 0.771 122 P CB 0.228 31.902 31.700 -0.044 0.000 0.929 123 D N -0.481 119.871 120.400 -0.081 0.000 2.117 123 D HA -0.029 4.610 4.640 -0.002 0.000 0.197 123 D C 0.818 177.105 176.300 -0.023 0.000 0.987 123 D CA 1.098 55.089 54.000 -0.016 0.000 0.829 123 D CB 0.093 40.940 40.800 0.078 0.000 0.961 123 D HN 0.205 nan 8.370 nan 0.000 0.460 124 L N -0.071 121.116 121.223 -0.059 0.000 2.323 124 L HA 0.369 4.708 4.340 -0.002 0.000 0.265 124 L C -2.277 174.558 176.870 -0.059 0.000 1.012 124 L CA -2.079 52.739 54.840 -0.036 0.000 0.820 124 L CB 2.144 44.195 42.059 -0.013 0.000 1.334 124 L HN -0.294 nan 8.230 nan 0.000 0.427 125 P HA 0.075 nan 4.420 nan 0.000 0.266 125 P C 0.056 177.292 177.300 -0.107 0.000 1.193 125 P CA -0.088 62.966 63.100 -0.076 0.000 0.770 125 P CB 0.693 32.363 31.700 -0.051 0.000 0.836 126 R N 2.636 123.011 120.500 -0.209 0.000 2.103 126 R HA -0.191 4.148 4.340 -0.002 0.000 0.234 126 R C 1.894 178.104 176.300 -0.150 0.000 1.132 126 R CA 2.406 58.268 56.100 -0.397 0.000 0.925 126 R CB -1.031 28.942 30.300 -0.546 0.000 0.842 126 R HN 0.685 nan 8.270 nan 0.000 0.430 127 D N -0.257 120.091 120.400 -0.086 0.000 2.182 127 D HA -0.191 4.448 4.640 -0.002 0.000 0.201 127 D C 1.509 177.826 176.300 0.029 0.000 0.986 127 D CA 1.491 55.490 54.000 -0.001 0.000 0.847 127 D CB -0.229 40.568 40.800 -0.005 0.000 0.942 127 D HN 0.349 nan 8.370 nan 0.000 0.467 128 A N 0.890 123.716 122.820 0.011 0.000 1.972 128 A HA -0.039 4.280 4.320 -0.002 0.000 0.219 128 A C 2.642 180.259 177.584 0.055 0.000 1.169 128 A CA 1.306 53.356 52.037 0.021 0.000 0.635 128 A CB -0.621 18.382 19.000 0.006 0.000 0.810 128 A HN 0.225 nan 8.150 nan 0.000 0.446 129 V N 0.292 120.267 119.914 0.101 0.000 2.323 129 V HA -0.205 3.914 4.120 -0.002 0.000 0.244 129 V C 2.134 178.330 176.094 0.171 0.000 1.041 129 V CA 2.192 64.592 62.300 0.166 0.000 1.025 129 V CB -0.876 31.149 31.823 0.336 0.000 0.656 129 V HN 0.454 nan 8.190 nan 0.000 0.451 130 D N 0.129 120.663 120.400 0.222 0.000 2.190 130 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 130 D C 2.415 178.784 176.300 0.114 0.000 0.992 130 D CA 1.668 55.785 54.000 0.194 0.000 0.854 130 D CB -0.169 40.750 40.800 0.199 0.000 0.936 130 D HN 0.356 nan 8.370 nan 0.000 0.462 131 S N -0.104 115.644 115.700 0.079 0.000 2.335 131 S HA -0.121 4.348 4.470 -0.002 0.000 0.216 131 S C 2.103 176.715 174.600 0.020 0.000 1.032 131 S CA 1.071 59.291 58.200 0.034 0.000 1.000 131 S CB -0.564 62.641 63.200 0.008 0.000 0.928 131 S HN 0.371 nan 8.310 nan 0.000 0.434 132 A N 1.527 124.368 122.820 0.035 0.000 1.882 132 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 132 A C 2.096 179.741 177.584 0.101 0.000 1.253 132 A CA 2.216 54.304 52.037 0.084 0.000 0.664 132 A CB -1.150 17.888 19.000 0.062 0.000 0.838 132 A HN 0.441 nan 8.150 nan 0.000 0.460 133 I N -0.889 119.706 120.570 0.041 0.000 2.179 133 I HA -0.227 3.942 4.170 -0.002 0.000 0.242 133 I C 2.476 178.548 176.117 -0.076 0.000 1.088 133 I CA 1.917 63.210 61.300 -0.012 0.000 1.357 133 I CB -0.380 37.609 38.000 -0.017 0.000 1.051 133 I HN 0.440 nan 8.210 nan 0.000 0.409 134 E N 0.309 120.485 120.200 -0.040 0.000 2.085 134 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 134 E C 2.208 178.796 176.600 -0.019 0.000 0.994 134 E CA 1.266 57.637 56.400 -0.048 0.000 0.801 134 E CB 0.004 29.726 29.700 0.036 0.000 0.743 134 E HN 0.263 nan 8.360 nan 0.000 0.453 135 K N -0.268 120.144 120.400 0.020 0.000 2.025 135 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 135 K C 2.108 178.810 176.600 0.169 0.000 1.049 135 K CA 1.024 57.334 56.287 0.039 0.000 0.933 135 K CB -0.114 32.325 32.500 -0.102 0.000 0.714 135 K HN 0.104 nan 8.250 nan 0.000 0.438 136 A N 1.201 124.168 122.820 0.246 0.000 1.972 136 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 136 A C 2.075 179.738 177.584 0.132 0.000 1.169 136 A CA 1.174 53.318 52.037 0.178 0.000 0.635 136 A CB -0.468 18.569 19.000 0.061 0.000 0.810 136 A HN 0.257 nan 8.150 nan 0.000 0.446 137 L N -1.454 119.773 121.223 0.007 0.000 2.156 137 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 137 L C 2.413 179.339 176.870 0.092 0.000 1.095 137 L CA 1.389 56.161 54.840 -0.113 0.000 0.770 137 L CB -0.191 41.593 42.059 -0.457 0.000 0.914 137 L HN 0.231 nan 8.230 nan 0.000 0.439 138 K N -0.636 119.813 120.400 0.082 0.000 2.362 138 K HA -0.065 4.254 4.320 -0.002 0.000 0.200 138 K C 1.588 178.245 176.600 0.095 0.000 1.046 138 K CA 0.542 56.893 56.287 0.107 0.000 0.952 138 K CB 0.125 32.668 32.500 0.071 0.000 0.753 138 K HN 0.098 nan 8.250 nan 0.000 0.466 139 V N -0.986 118.959 119.914 0.053 0.000 3.306 139 V HA -0.086 4.033 4.120 -0.002 0.000 0.264 139 V C 0.926 176.809 176.094 -0.352 0.000 1.149 139 V CA 0.907 63.148 62.300 -0.099 0.000 1.143 139 V CB -0.405 31.396 31.823 -0.036 0.000 0.767 139 V HN 0.395 nan 8.190 nan 0.000 0.476 140 W N -0.358 121.026 121.300 0.140 0.000 2.842 140 W HA 0.210 4.870 4.660 0.001 0.000 0.267 140 W C 2.239 178.850 176.519 0.154 0.000 1.219 140 W CA -0.221 57.214 57.345 0.149 0.000 1.458 140 W CB 0.201 29.764 29.460 0.171 0.000 1.006 140 W HN 0.083 nan 8.180 nan 0.000 0.603 141 E N 1.214 121.636 120.200 0.371 0.000 2.118 141 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 141 E C 1.662 178.339 176.600 0.129 0.000 0.992 141 E CA 1.463 58.002 56.400 0.232 0.000 0.804 141 E CB -0.122 29.711 29.700 0.222 0.000 0.741 141 E HN 0.435 nan 8.360 nan 0.000 0.458 142 E N 0.104 120.367 120.200 0.105 0.000 2.130 142 E HA -0.170 4.178 4.350 -0.002 0.000 0.196 142 E C 1.722 178.357 176.600 0.059 0.000 0.998 142 E CA 1.644 58.080 56.400 0.059 0.000 0.806 142 E CB 0.037 29.752 29.700 0.026 0.000 0.738 142 E HN 0.247 nan 8.360 nan 0.000 0.459 143 V N -1.485 118.483 119.914 0.090 0.000 3.070 143 V HA 0.247 4.366 4.120 -0.002 0.000 0.345 143 V C 0.063 176.242 176.094 0.142 0.000 1.403 143 V CA -0.101 62.261 62.300 0.103 0.000 1.155 143 V CB 0.093 31.972 31.823 0.094 0.000 1.140 143 V HN 0.124 nan 8.190 nan 0.000 0.505 144 T N -3.125 111.498 114.554 0.114 0.000 2.883 144 T HA 0.586 4.935 4.350 -0.002 0.000 0.301 144 T C -2.083 172.629 174.700 0.019 0.000 1.158 144 T CA -0.975 61.167 62.100 0.070 0.000 1.007 144 T CB 2.191 71.050 68.868 -0.014 0.000 1.186 144 T HN 0.010 nan 8.240 nan 0.000 0.499 145 P HA 0.076 nan 4.420 nan 0.000 0.223 145 P C 0.553 177.792 177.300 -0.101 0.000 1.151 145 P CA -0.005 63.082 63.100 -0.021 0.000 0.787 145 P CB -0.116 31.592 31.700 0.013 0.000 0.788 146 L N 1.749 122.858 121.223 -0.191 0.000 2.628 146 L HA -0.035 4.304 4.340 -0.002 0.000 0.292 146 L C 1.256 177.864 176.870 -0.436 0.000 1.250 146 L CA 1.129 55.732 54.840 -0.395 0.000 0.892 146 L CB -0.983 40.698 42.059 -0.630 0.000 1.138 146 L HN 0.169 nan 8.230 nan 0.000 0.502 147 T N 0.341 114.608 114.554 -0.479 0.000 2.942 147 T HA 0.782 5.131 4.350 -0.002 0.000 0.289 147 T C -0.522 173.848 174.700 -0.550 0.000 1.044 147 T CA -0.720 61.130 62.100 -0.417 0.000 1.023 147 T CB 1.505 70.219 68.868 -0.256 0.000 1.123 147 T HN 0.154 nan 8.240 nan 0.000 0.512 148 F N 0.060 120.003 119.950 -0.012 0.000 2.561 148 F HA 0.644 5.169 4.527 -0.002 0.000 0.313 148 F C 0.206 176.115 175.800 0.181 0.000 1.126 148 F CA -0.815 57.240 58.000 0.092 0.000 0.918 148 F CB 2.816 41.834 39.000 0.030 0.000 1.199 148 F HN 0.633 nan 8.300 nan 0.000 0.444 149 S N 2.001 117.997 115.700 0.493 0.000 2.549 149 S HA 0.532 5.001 4.470 -0.002 0.000 0.280 149 S C -1.068 173.552 174.600 0.033 0.000 1.109 149 S CA -0.747 57.634 58.200 0.302 0.000 0.905 149 S CB 2.263 65.678 63.200 0.360 0.000 1.081 149 S HN 0.636 nan 8.310 nan 0.000 0.477 150 R N 2.749 123.146 120.500 -0.172 0.000 2.265 150 R HA 0.578 4.917 4.340 -0.002 0.000 0.319 150 R C -1.151 174.978 176.300 -0.284 0.000 1.006 150 R CA -0.371 55.319 56.100 -0.683 0.000 0.880 150 R CB 0.332 30.290 30.300 -0.570 0.000 1.077 150 R HN 0.561 nan 8.270 nan 0.000 0.454 151 L N 4.077 125.095 121.223 -0.341 0.000 2.360 151 L HA 0.331 4.670 4.340 -0.002 0.000 0.271 151 L C -0.123 176.636 176.870 -0.185 0.000 1.057 151 L CA -0.453 54.322 54.840 -0.109 0.000 0.803 151 L CB 1.225 43.239 42.059 -0.074 0.000 1.207 151 L HN 0.765 nan 8.230 nan 0.000 0.445 152 Y N -0.880 119.379 120.300 -0.068 0.000 2.423 152 Y HA 0.163 4.711 4.550 -0.002 0.000 0.257 152 Y C 0.479 176.373 175.900 -0.011 0.000 1.087 152 Y CA -0.456 57.624 58.100 -0.033 0.000 1.258 152 Y CB 0.810 39.263 38.460 -0.012 0.000 1.237 152 Y HN 0.548 nan 8.280 nan 0.000 0.517 153 E N -1.020 119.256 120.200 0.127 0.000 2.446 153 E HA 0.622 4.970 4.350 -0.002 0.000 0.276 153 E C -0.070 176.553 176.600 0.038 0.000 0.969 153 E CA -0.789 55.653 56.400 0.069 0.000 0.800 153 E CB 2.459 32.201 29.700 0.071 0.000 1.341 153 E HN 0.073 nan 8.360 nan 0.000 0.460 154 G N 0.566 109.382 108.800 0.027 0.000 2.710 154 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.668 154 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.668 154 G C -0.998 173.909 174.900 0.011 0.000 1.320 154 G CA -0.556 44.555 45.100 0.018 0.000 0.860 154 G HN 0.454 nan 8.290 nan 0.000 0.538 155 E N 0.738 120.946 120.200 0.013 0.000 2.001 155 E HA 0.578 4.927 4.350 -0.002 0.000 0.279 155 E C 0.888 177.497 176.600 0.015 0.000 1.045 155 E CA 0.478 56.889 56.400 0.019 0.000 0.833 155 E CB 0.766 30.483 29.700 0.027 0.000 1.077 155 E HN 1.033 nan 8.360 nan 0.000 0.397 156 A N 3.591 126.416 122.820 0.009 0.000 2.386 156 A HA 0.105 4.424 4.320 -0.002 0.000 0.248 156 A C 0.989 178.595 177.584 0.038 0.000 1.082 156 A CA -0.403 51.637 52.037 0.005 0.000 0.789 156 A CB 0.437 19.432 19.000 -0.008 0.000 1.025 156 A HN 0.467 nan 8.150 nan 0.000 0.490 157 D N 0.464 120.869 120.400 0.008 0.000 2.137 157 D HA -0.151 4.488 4.640 -0.002 0.000 0.189 157 D C 0.345 176.721 176.300 0.126 0.000 0.998 157 D CA 1.868 55.884 54.000 0.027 0.000 0.839 157 D CB -0.240 40.343 40.800 -0.362 0.000 0.962 157 D HN 0.539 nan 8.370 nan 0.000 0.446 158 I N 0.420 121.031 120.570 0.068 0.000 2.339 158 I HA 0.178 4.347 4.170 -0.002 0.000 0.290 158 I C -0.198 175.977 176.117 0.096 0.000 0.994 158 I CA -0.392 60.978 61.300 0.117 0.000 1.191 158 I CB 1.501 39.548 38.000 0.079 0.000 1.343 158 I HN -0.155 nan 8.210 nan 0.000 0.458 159 M N 7.423 127.077 119.600 0.090 0.000 2.336 159 M HA 0.577 5.056 4.480 -0.002 0.000 0.342 159 M C -1.170 175.158 176.300 0.047 0.000 1.128 159 M CA -0.129 55.210 55.300 0.064 0.000 1.016 159 M CB 1.390 34.034 32.600 0.073 0.000 1.665 159 M HN 0.322 nan 8.290 nan 0.000 0.445 160 I N 3.054 123.626 120.570 0.004 0.000 2.498 160 I HA 0.675 4.844 4.170 -0.002 0.000 0.290 160 I C -0.613 175.443 176.117 -0.102 0.000 1.032 160 I CA 0.002 61.261 61.300 -0.068 0.000 1.073 160 I CB 1.989 39.948 38.000 -0.068 0.000 1.251 160 I HN 0.777 nan 8.210 nan 0.000 0.426 161 S N 4.141 119.748 115.700 -0.156 0.000 2.671 161 S HA 0.741 5.210 4.470 -0.002 0.000 0.277 161 S C -1.201 173.232 174.600 -0.279 0.000 1.165 161 S CA -0.849 57.256 58.200 -0.159 0.000 0.822 161 S CB 1.356 64.516 63.200 -0.066 0.000 1.150 161 S HN 0.207 nan 8.310 nan 0.000 0.479 162 F N 0.677 120.626 119.950 -0.002 0.000 2.469 162 F HA 0.882 5.408 4.527 -0.003 0.000 0.332 162 F C 0.629 176.429 175.800 -0.001 0.000 1.103 162 F CA 0.047 58.050 58.000 0.005 0.000 0.979 162 F CB 2.080 41.069 39.000 -0.018 0.000 1.137 162 F HN 1.113 nan 8.300 nan 0.000 0.463 163 A N 1.620 124.548 122.820 0.180 0.000 2.564 163 A HA 0.852 5.171 4.320 -0.002 0.000 0.291 163 A C -2.086 175.625 177.584 0.211 0.000 1.102 163 A CA -0.742 51.389 52.037 0.157 0.000 0.660 163 A CB 1.478 20.520 19.000 0.070 0.000 1.283 163 A HN 0.451 nan 8.150 nan 0.000 0.430 164 V N 1.957 122.015 119.914 0.241 0.000 2.577 164 V HA 0.542 4.661 4.120 -0.002 0.000 0.303 164 V C 0.515 176.792 176.094 0.305 0.000 1.042 164 V CA 0.291 62.737 62.300 0.244 0.000 0.872 164 V CB 1.355 33.278 31.823 0.168 0.000 0.998 164 V HN 1.659 nan 8.190 nan 0.000 0.423 165 K N 3.817 124.435 120.400 0.364 0.000 1.699 165 K HA -0.322 3.997 4.320 -0.002 0.000 0.127 165 K C 0.304 177.121 176.600 0.361 0.000 1.157 165 K CA 1.799 58.279 56.287 0.320 0.000 0.341 165 K CB -0.874 31.746 32.500 0.199 0.000 0.645 165 K HN 0.641 nan 8.250 nan 0.000 0.848 166 E N 1.997 122.331 120.200 0.223 0.000 2.259 166 E HA 0.079 4.428 4.350 -0.002 0.000 0.281 166 E C 0.177 176.881 176.600 0.174 0.000 1.037 166 E CA 0.033 56.514 56.400 0.134 0.000 0.854 166 E CB 0.523 30.246 29.700 0.038 0.000 1.051 166 E HN 0.603 nan 8.360 nan 0.000 0.409 167 H N 3.186 122.285 119.070 0.048 0.000 3.052 167 H HA 0.306 4.861 4.556 -0.001 0.000 0.257 167 H C 0.931 176.260 175.328 0.002 0.000 1.193 167 H CA 0.154 56.218 56.048 0.028 0.000 1.072 167 H CB 0.829 30.608 29.762 0.028 0.000 1.685 167 H HN 0.737 nan 8.280 nan 0.000 0.630 168 G N 1.752 110.440 108.800 -0.186 0.000 2.254 168 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.225 168 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.225 168 G C 0.201 175.023 174.900 -0.130 0.000 1.003 168 G CA 0.333 45.365 45.100 -0.113 0.000 0.622 168 G HN 0.674 nan 8.290 nan 0.000 0.507 169 D N 0.408 120.711 120.400 -0.163 0.000 2.403 169 D HA 0.330 4.969 4.640 -0.002 0.000 0.278 169 D C 0.912 177.098 176.300 -0.191 0.000 1.230 169 D CA -0.113 53.843 54.000 -0.073 0.000 1.062 169 D CB -0.289 40.603 40.800 0.154 0.000 1.119 169 D HN 0.209 nan 8.370 nan 0.000 0.557 170 N N -2.542 116.021 118.700 -0.228 0.000 2.314 170 N HA 0.093 4.832 4.740 -0.002 0.000 0.200 170 N C -0.926 174.185 175.510 -0.665 0.000 1.135 170 N CA -0.132 52.602 53.050 -0.526 0.000 0.835 170 N CB 0.001 38.139 38.487 -0.582 0.000 0.989 170 N HN 0.252 nan 8.380 nan 0.000 0.478 171 Y N 0.400 120.576 120.300 -0.207 0.000 2.526 171 Y HA 0.291 4.840 4.550 -0.001 0.000 0.328 171 Y C -0.034 175.808 175.900 -0.097 0.000 0.995 171 Y CA -1.313 56.698 58.100 -0.149 0.000 1.304 171 Y CB 0.596 38.922 38.460 -0.223 0.000 1.096 171 Y HN -0.082 nan 8.280 nan 0.000 0.499 172 S N 1.778 117.503 115.700 0.041 0.000 2.593 172 S HA 0.416 4.885 4.470 -0.002 0.000 0.269 172 S C -0.062 174.643 174.600 0.175 0.000 1.334 172 S CA -0.781 57.502 58.200 0.138 0.000 1.015 172 S CB 0.838 64.116 63.200 0.131 0.000 0.912 172 S HN 0.419 nan 8.310 nan 0.000 0.541 173 F N 1.299 121.491 119.950 0.404 0.000 2.472 173 F HA 0.192 4.718 4.527 -0.001 0.000 0.312 173 F C 1.199 177.101 175.800 0.169 0.000 1.256 173 F CA -0.044 58.087 58.000 0.219 0.000 1.275 173 F CB 0.458 39.534 39.000 0.126 0.000 1.228 173 F HN 0.704 nan 8.300 nan 0.000 0.567 174 D N -1.425 119.210 120.400 0.391 0.000 2.651 174 D HA 0.394 5.033 4.640 -0.002 0.000 0.280 174 D C 0.172 176.619 176.300 0.246 0.000 1.496 174 D CA 0.231 54.380 54.000 0.248 0.000 0.792 174 D CB 0.224 41.131 40.800 0.178 0.000 1.144 174 D HN 0.827 nan 8.370 nan 0.000 0.470 175 G N 0.658 109.587 108.800 0.214 0.000 2.660 175 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.215 175 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.215 175 G C -2.683 172.277 174.900 0.100 0.000 1.345 175 G CA -0.959 44.230 45.100 0.149 0.000 0.877 175 G HN 0.138 nan 8.290 nan 0.000 0.549 176 P HA 0.421 nan 4.420 nan 0.000 0.262 176 P C 0.832 178.121 177.300 -0.018 0.000 1.182 176 P CA 2.280 65.373 63.100 -0.012 0.000 0.761 176 P CB 0.515 32.202 31.700 -0.022 0.000 0.795 177 G N 1.905 110.672 108.800 -0.055 0.000 2.796 177 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.571 177 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.571 177 G C -0.469 174.440 174.900 0.015 0.000 1.370 177 G CA 0.164 45.202 45.100 -0.103 0.000 0.856 177 G HN 0.809 nan 8.290 nan 0.000 0.538 178 H N -1.514 117.602 119.070 0.077 0.000 1.452 178 H HA -0.084 4.471 4.556 -0.001 0.000 0.090 178 H C 1.321 176.698 175.328 0.082 0.000 0.758 178 H CA 1.998 58.100 56.048 0.091 0.000 1.901 178 H CB -1.452 28.369 29.762 0.098 0.000 2.257 178 H HN 2.018 nan 8.280 nan 0.000 0.961 179 S N 0.471 116.330 115.700 0.264 0.000 2.584 179 S HA 0.389 4.858 4.470 -0.002 0.000 0.273 179 S C 0.944 175.617 174.600 0.121 0.000 1.311 179 S CA -0.154 58.149 58.200 0.172 0.000 1.034 179 S CB 0.939 64.289 63.200 0.249 0.000 0.939 179 S HN 0.467 nan 8.310 nan 0.000 0.513 180 L N 2.528 123.776 121.223 0.042 0.000 2.425 180 L HA 0.554 4.893 4.340 -0.002 0.000 0.215 180 L C 0.929 177.881 176.870 0.137 0.000 1.065 180 L CA 0.424 55.290 54.840 0.043 0.000 0.842 180 L CB -0.229 41.845 42.059 0.025 0.000 1.033 180 L HN 0.845 nan 8.230 nan 0.000 0.474 181 A N -0.914 122.008 122.820 0.170 0.000 2.605 181 A HA 0.592 4.911 4.320 -0.002 0.000 0.294 181 A C -1.365 176.314 177.584 0.157 0.000 1.062 181 A CA -0.647 51.479 52.037 0.149 0.000 0.682 181 A CB 0.803 19.925 19.000 0.205 0.000 1.278 181 A HN 0.280 nan 8.150 nan 0.000 0.410 182 H N -0.424 118.753 119.070 0.180 0.000 2.908 182 H HA 0.931 5.486 4.556 -0.002 0.000 0.350 182 H C -0.547 174.572 175.328 -0.348 0.000 1.217 182 H CA -0.904 55.052 56.048 -0.155 0.000 1.168 182 H CB 2.049 31.627 29.762 -0.306 0.000 1.891 182 H HN 1.633 nan 8.280 nan 0.000 0.566 183 A N 0.931 123.556 122.820 -0.325 0.000 2.594 183 A HA 0.466 4.785 4.320 -0.002 0.000 0.296 183 A C -2.321 174.980 177.584 -0.471 0.000 1.056 183 A CA -0.766 51.078 52.037 -0.322 0.000 0.693 183 A CB 1.119 20.041 19.000 -0.129 0.000 1.278 183 A HN 0.579 nan 8.150 nan 0.000 0.408 184 Y N 1.979 122.193 120.300 -0.143 0.000 2.360 184 Y HA 0.546 5.095 4.550 -0.002 0.000 0.337 184 Y C -1.823 174.096 175.900 0.033 0.000 1.039 184 Y CA -1.991 56.052 58.100 -0.095 0.000 1.109 184 Y CB 1.440 39.817 38.460 -0.139 0.000 1.201 184 Y HN 0.514 nan 8.280 nan 0.000 0.458 185 P HA 0.040 nan 4.420 nan 0.000 0.272 185 P C -2.590 174.692 177.300 -0.030 0.000 1.248 185 P CA -1.120 62.016 63.100 0.061 0.000 0.799 185 P CB 0.036 31.723 31.700 -0.023 0.000 0.997 186 P HA 0.240 nan 4.420 nan 0.000 0.273 186 P C 0.383 177.144 177.300 -0.899 0.000 1.258 186 P CA 0.949 63.474 63.100 -0.958 0.000 0.802 186 P CB -0.195 30.774 31.700 -1.218 0.000 1.040 187 G N -1.404 106.650 108.800 -1.242 0.000 2.373 187 G HA2 0.006 3.965 3.960 -0.002 0.000 0.634 187 G HA3 0.006 3.965 3.960 -0.002 0.000 0.634 187 G C -3.213 171.534 174.900 -0.255 0.000 1.267 187 G CA -1.023 43.688 45.100 -0.648 0.000 1.008 187 G HN 0.365 nan 8.290 nan 0.000 0.497 188 P HA 0.547 nan 4.420 nan 0.000 0.279 188 P C 0.948 178.358 177.300 0.184 0.000 1.239 188 P CA 1.618 64.783 63.100 0.107 0.000 0.789 188 P CB 1.230 32.968 31.700 0.064 0.000 0.933 189 G N 1.751 110.628 108.800 0.128 0.000 2.709 189 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.228 189 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.228 189 G C 0.502 175.377 174.900 -0.041 0.000 1.215 189 G CA -0.156 44.966 45.100 0.036 0.000 1.003 189 G HN 0.480 nan 8.290 nan 0.000 0.584 190 L N 0.979 122.071 121.223 -0.218 0.000 2.187 190 L HA 0.147 4.486 4.340 -0.002 0.000 0.213 190 L C 1.506 178.097 176.870 -0.465 0.000 1.100 190 L CA 1.549 56.127 54.840 -0.437 0.000 0.765 190 L CB -1.338 40.267 42.059 -0.758 0.000 0.904 190 L HN 0.473 nan 8.230 nan 0.000 0.437 191 Y N -0.607 119.570 120.300 -0.204 0.000 2.597 191 Y HA 0.303 4.852 4.550 -0.002 0.000 0.336 191 Y C 1.653 177.601 175.900 0.081 0.000 1.216 191 Y CA 0.845 58.892 58.100 -0.088 0.000 1.463 191 Y CB 0.455 38.828 38.460 -0.145 0.000 1.303 191 Y HN 0.325 nan 8.280 nan 0.000 0.576 192 G N 1.422 110.438 108.800 0.359 0.000 2.268 192 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.240 192 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.240 192 G C -0.151 174.932 174.900 0.305 0.000 1.010 192 G CA -0.017 45.392 45.100 0.515 0.000 0.618 192 G HN 0.569 nan 8.290 nan 0.000 0.516 193 D N 0.398 120.928 120.400 0.218 0.000 2.357 193 D HA 0.593 5.232 4.640 -0.002 0.000 0.242 193 D C 0.620 176.956 176.300 0.061 0.000 1.153 193 D CA 0.316 54.396 54.000 0.133 0.000 0.918 193 D CB 1.030 41.882 40.800 0.087 0.000 1.181 193 D HN 0.362 nan 8.370 nan 0.000 0.435 194 I N 0.896 121.443 120.570 -0.038 0.000 2.478 194 I HA 0.207 4.376 4.170 -0.002 0.000 0.287 194 I C -0.461 175.514 176.117 -0.236 0.000 1.042 194 I CA -0.581 60.576 61.300 -0.238 0.000 1.067 194 I CB 1.360 39.139 38.000 -0.368 0.000 1.233 194 I HN 0.188 nan 8.210 nan 0.000 0.431 195 H N 5.593 124.478 119.070 -0.309 0.000 2.469 195 H HA 0.516 5.071 4.556 -0.002 0.000 0.342 195 H C -1.244 173.788 175.328 -0.494 0.000 1.115 195 H CA -0.866 54.993 56.048 -0.314 0.000 1.204 195 H CB 1.848 31.605 29.762 -0.009 0.000 1.492 195 H HN 0.299 nan 8.280 nan 0.000 0.499 196 F N 1.064 120.885 119.950 -0.215 0.000 2.421 196 F HA 0.106 4.633 4.527 -0.001 0.000 0.337 196 F C 0.537 176.034 175.800 -0.506 0.000 1.105 196 F CA -0.942 56.783 58.000 -0.459 0.000 1.049 196 F CB 1.103 39.501 39.000 -1.003 0.000 1.139 196 F HN 0.525 nan 8.300 nan 0.000 0.479 197 D N 1.864 121.972 120.400 -0.487 0.000 2.317 197 D HA 0.046 4.685 4.640 -0.002 0.000 0.252 197 D C 0.199 176.639 176.300 0.234 0.000 1.174 197 D CA 0.155 53.706 54.000 -0.747 0.000 0.866 197 D CB 0.829 41.023 40.800 -1.010 0.000 1.127 197 D HN 0.449 nan 8.370 nan 0.000 0.467 198 D N 2.189 122.717 120.400 0.214 0.000 2.339 198 D HA -0.010 4.629 4.640 -0.002 0.000 0.217 198 D C 0.531 176.941 176.300 0.183 0.000 1.050 198 D CA 0.047 54.276 54.000 0.382 0.000 0.856 198 D CB 0.408 41.385 40.800 0.296 0.000 0.922 198 D HN 0.403 nan 8.370 nan 0.000 0.518 199 D N 0.376 120.830 120.400 0.089 0.000 2.347 199 D HA -0.050 4.589 4.640 -0.002 0.000 0.215 199 D C 0.274 176.538 176.300 -0.060 0.000 0.976 199 D CA 0.535 54.555 54.000 0.032 0.000 0.884 199 D CB 0.412 41.244 40.800 0.053 0.000 0.915 199 D HN 0.301 nan 8.370 nan 0.000 0.526 200 E N 1.139 121.247 120.200 -0.153 0.000 2.366 200 E HA 0.079 4.428 4.350 -0.002 0.000 0.266 200 E C 0.358 176.620 176.600 -0.563 0.000 1.051 200 E CA -0.243 55.885 56.400 -0.454 0.000 0.884 200 E CB 1.358 30.536 29.700 -0.871 0.000 1.006 200 E HN 0.009 nan 8.360 nan 0.000 0.417 201 K N 2.758 122.870 120.400 -0.481 0.000 2.248 201 K HA 0.184 4.503 4.320 -0.002 0.000 0.281 201 K C -1.237 175.121 176.600 -0.404 0.000 1.054 201 K CA -0.393 55.697 56.287 -0.327 0.000 0.903 201 K CB 0.458 32.862 32.500 -0.160 0.000 1.077 201 K HN 0.403 nan 8.250 nan 0.000 0.474 202 W N 3.225 124.502 121.300 -0.038 0.000 2.478 202 W HA 0.250 4.907 4.660 -0.004 0.000 0.318 202 W C 0.136 176.629 176.519 -0.042 0.000 1.062 202 W CA -0.423 56.898 57.345 -0.040 0.000 1.210 202 W CB 1.914 31.350 29.460 -0.039 0.000 1.325 202 W HN 0.605 nan 8.180 nan 0.000 0.496 203 T N -1.869 112.808 114.554 0.206 0.000 2.831 203 T HA 0.317 4.665 4.350 -0.002 0.000 0.287 203 T C 0.093 174.857 174.700 0.107 0.000 1.070 203 T CA -0.840 61.329 62.100 0.114 0.000 1.010 203 T CB 1.944 70.845 68.868 0.054 0.000 1.264 203 T HN 0.530 nan 8.240 nan 0.000 0.532 204 E N 0.226 120.465 120.200 0.064 0.000 2.444 204 E HA 0.205 4.554 4.350 -0.002 0.000 0.191 204 E C -0.419 176.205 176.600 0.039 0.000 1.041 204 E CA -0.217 56.211 56.400 0.047 0.000 0.883 204 E CB -0.063 29.649 29.700 0.021 0.000 1.024 204 E HN 0.723 nan 8.360 nan 0.000 0.470 205 D N -2.243 118.186 120.400 0.049 0.000 2.921 205 D HA 0.277 4.915 4.640 -0.002 0.000 0.329 205 D C 0.361 176.690 176.300 0.048 0.000 1.293 205 D CA -0.270 53.755 54.000 0.042 0.000 0.964 205 D CB 0.004 40.816 40.800 0.021 0.000 1.435 205 D HN -0.119 nan 8.370 nan 0.000 0.548 206 A N -0.338 122.503 122.820 0.036 0.000 2.248 206 A HA 0.049 4.368 4.320 -0.002 0.000 0.210 206 A C 1.889 179.476 177.584 0.005 0.000 1.174 206 A CA 1.584 53.636 52.037 0.026 0.000 0.750 206 A CB -1.241 17.773 19.000 0.023 0.000 0.780 206 A HN 0.554 nan 8.150 nan 0.000 0.478 207 S N -0.570 115.132 115.700 0.002 0.000 2.356 207 S HA 0.193 4.662 4.470 -0.002 0.000 0.223 207 S C 1.301 175.882 174.600 -0.031 0.000 1.032 207 S CA 1.207 59.399 58.200 -0.013 0.000 1.005 207 S CB -0.603 62.591 63.200 -0.010 0.000 0.867 207 S HN 0.726 nan 8.310 nan 0.000 0.449 208 G N -0.022 108.759 108.800 -0.033 0.000 3.211 208 G HA2 0.461 4.420 3.960 -0.002 0.000 0.167 208 G HA3 0.461 4.420 3.960 -0.002 0.000 0.167 208 G C -0.780 174.067 174.900 -0.088 0.000 1.212 208 G CA -0.062 44.991 45.100 -0.078 0.000 0.928 208 G HN 0.266 nan 8.290 nan 0.000 0.607 209 T N 0.405 114.843 114.554 -0.194 0.000 2.743 209 T HA 0.194 4.543 4.350 -0.002 0.000 0.290 209 T C 0.265 174.998 174.700 0.054 0.000 0.908 209 T CA -0.311 61.674 62.100 -0.191 0.000 1.092 209 T CB -0.775 67.781 68.868 -0.519 0.000 0.882 209 T HN 0.458 nan 8.240 nan 0.000 0.531 210 N N 4.598 123.366 118.700 0.114 0.000 2.452 210 N HA 0.056 4.795 4.740 -0.002 0.000 0.266 210 N C 1.052 176.711 175.510 0.249 0.000 1.209 210 N CA -0.456 52.695 53.050 0.168 0.000 0.929 210 N CB 0.555 39.116 38.487 0.125 0.000 1.063 210 N HN 0.536 nan 8.380 nan 0.000 0.472 211 L N 5.726 127.095 121.223 0.242 0.000 2.012 211 L HA -0.044 4.295 4.340 -0.002 0.000 0.210 211 L C 1.702 178.563 176.870 -0.016 0.000 1.073 211 L CA 1.744 56.605 54.840 0.036 0.000 0.748 211 L CB -1.139 40.863 42.059 -0.096 0.000 0.891 211 L HN 0.793 nan 8.230 nan 0.000 0.431 212 F N -0.690 119.218 119.950 -0.070 0.000 2.065 212 F HA -0.285 4.242 4.527 0.000 0.000 0.298 212 F C 2.234 177.972 175.800 -0.103 0.000 1.112 212 F CA 1.966 59.902 58.000 -0.105 0.000 1.212 212 F CB -0.399 38.520 39.000 -0.135 0.000 0.975 212 F HN 0.086 nan 8.300 nan 0.000 0.476 213 L N -0.058 120.901 121.223 -0.441 0.000 1.989 213 L HA -0.232 4.107 4.340 -0.002 0.000 0.211 213 L C 2.453 179.204 176.870 -0.198 0.000 1.071 213 L CA 1.657 56.209 54.840 -0.479 0.000 0.749 213 L CB -0.593 41.378 42.059 -0.148 0.000 0.890 213 L HN 0.129 nan 8.230 nan 0.000 0.431 214 V N -0.153 119.762 119.914 0.001 0.000 2.407 214 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 214 V C 2.660 178.887 176.094 0.222 0.000 1.055 214 V CA 1.640 64.035 62.300 0.160 0.000 1.049 214 V CB -0.708 31.341 31.823 0.377 0.000 0.662 214 V HN 0.543 nan 8.190 nan 0.000 0.455 215 A N -0.289 122.612 122.820 0.134 0.000 2.015 215 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 215 A C 2.364 180.016 177.584 0.114 0.000 1.163 215 A CA 1.803 53.966 52.037 0.210 0.000 0.646 215 A CB -0.514 18.565 19.000 0.132 0.000 0.806 215 A HN 0.555 nan 8.150 nan 0.000 0.448 216 A N -1.009 121.806 122.820 -0.008 0.000 1.897 216 A HA -0.090 4.229 4.320 -0.002 0.000 0.215 216 A C 1.966 179.775 177.584 0.375 0.000 1.181 216 A CA 1.786 53.902 52.037 0.132 0.000 0.620 216 A CB -0.806 18.046 19.000 -0.247 0.000 0.821 216 A HN 0.751 nan 8.150 nan 0.000 0.443 217 H N -0.176 118.972 119.070 0.130 0.000 2.353 217 H HA -0.094 4.461 4.556 -0.002 0.000 0.300 217 H C 1.914 177.254 175.328 0.019 0.000 1.090 217 H CA 1.895 57.998 56.048 0.091 0.000 1.327 217 H CB 0.164 29.968 29.762 0.071 0.000 1.383 217 H HN 0.376 nan 8.280 nan 0.000 0.508 218 E N 0.573 120.882 120.200 0.181 0.000 2.072 218 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 218 E C 2.554 179.139 176.600 -0.026 0.000 0.982 218 E CA 0.779 57.242 56.400 0.106 0.000 0.803 218 E CB -0.345 29.377 29.700 0.035 0.000 0.755 218 E HN 0.538 nan 8.360 nan 0.000 0.453 219 L N 0.486 121.673 121.223 -0.060 0.000 2.127 219 L HA -0.109 4.230 4.340 -0.002 0.000 0.211 219 L C 2.424 179.006 176.870 -0.480 0.000 1.089 219 L CA 1.217 55.932 54.840 -0.208 0.000 0.757 219 L CB -0.694 41.252 42.059 -0.187 0.000 0.899 219 L HN 0.184 nan 8.230 nan 0.000 0.434 220 G N -1.313 107.169 108.800 -0.530 0.000 2.402 220 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.216 220 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.216 220 G C 1.367 175.987 174.900 -0.467 0.000 1.162 220 G CA 0.372 45.001 45.100 -0.786 0.000 0.777 220 G HN 0.344 nan 8.290 nan 0.000 0.539 221 H N 0.789 119.693 119.070 -0.277 0.000 2.319 221 H HA -0.017 4.538 4.556 -0.001 0.000 0.299 221 H C 2.996 178.260 175.328 -0.107 0.000 1.092 221 H CA 1.426 57.356 56.048 -0.198 0.000 1.302 221 H CB -0.521 29.110 29.762 -0.218 0.000 1.373 221 H HN 0.265 nan 8.280 nan 0.000 0.497 222 S N 0.406 116.133 115.700 0.045 0.000 2.400 222 S HA -0.078 4.391 4.470 -0.002 0.000 0.232 222 S C 1.953 176.726 174.600 0.289 0.000 1.025 222 S CA 0.776 59.062 58.200 0.144 0.000 0.993 222 S CB -0.127 63.136 63.200 0.105 0.000 0.808 222 S HN 0.274 nan 8.310 nan 0.000 0.478 223 L N -0.131 121.182 121.223 0.149 0.000 2.653 223 L HA 0.398 4.737 4.340 -0.002 0.000 0.231 223 L C 1.329 178.360 176.870 0.267 0.000 1.153 223 L CA 0.242 55.281 54.840 0.331 0.000 0.933 223 L CB -0.015 42.115 42.059 0.118 0.000 1.175 223 L HN 0.365 nan 8.230 nan 0.000 0.473 224 G N -0.031 108.821 108.800 0.086 0.000 2.143 224 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.175 224 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.175 224 G C -0.434 174.479 174.900 0.021 0.000 1.004 224 G CA -0.650 44.463 45.100 0.023 0.000 0.671 224 G HN 0.056 nan 8.290 nan 0.000 0.512 225 L N 0.388 121.611 121.223 0.000 0.000 2.322 225 L HA 0.870 5.209 4.340 -0.002 0.000 0.279 225 L C 0.347 177.254 176.870 0.062 0.000 1.036 225 L CA -1.275 53.566 54.840 0.002 0.000 0.807 225 L CB 1.206 43.215 42.059 -0.084 0.000 1.226 225 L HN 0.210 nan 8.230 nan 0.000 0.433 226 F N 1.420 121.347 119.950 -0.038 0.000 2.544 226 F HA 0.483 5.009 4.527 -0.001 0.000 0.378 226 F C 0.451 176.244 175.800 -0.011 0.000 1.112 226 F CA -0.708 57.276 58.000 -0.026 0.000 1.115 226 F CB 0.730 39.717 39.000 -0.021 0.000 1.436 226 F HN 0.495 nan 8.300 nan 0.000 0.496 227 H N 0.517 118.540 119.070 -1.745 0.000 2.771 227 H HA 0.310 4.865 4.556 -0.002 0.000 0.364 227 H C -0.475 174.523 175.328 -0.549 0.000 1.133 227 H CA 0.287 55.694 56.048 -1.068 0.000 1.423 227 H CB 0.937 30.051 29.762 -1.079 0.000 1.425 227 H HN 0.489 nan 8.280 nan 0.000 0.606 228 S N 0.796 116.495 115.700 -0.001 0.000 2.599 228 S HA 0.559 5.028 4.470 -0.002 0.000 0.294 228 S C 0.597 175.286 174.600 0.148 0.000 1.094 228 S CA -0.183 58.066 58.200 0.081 0.000 0.931 228 S CB 1.700 64.956 63.200 0.093 0.000 1.093 228 S HN 0.728 nan 8.310 nan 0.000 0.488 229 A N 2.505 125.381 122.820 0.093 0.000 2.044 229 A HA 0.279 4.598 4.320 -0.002 0.000 0.213 229 A C 0.994 178.522 177.584 -0.092 0.000 1.169 229 A CA 0.004 52.074 52.037 0.056 0.000 0.724 229 A CB -0.560 18.473 19.000 0.054 0.000 0.840 229 A HN 0.788 nan 8.150 nan 0.000 0.463 230 N N 0.623 119.278 118.700 -0.074 0.000 2.447 230 N HA -0.007 4.732 4.740 -0.002 0.000 0.263 230 N C 0.340 175.665 175.510 -0.309 0.000 1.226 230 N CA 0.545 53.515 53.050 -0.134 0.000 0.906 230 N CB 0.914 39.376 38.487 -0.042 0.000 1.060 230 N HN 0.142 nan 8.380 nan 0.000 0.468 231 T N 2.162 116.463 114.554 -0.421 0.000 3.129 231 T HA 0.025 4.374 4.350 -0.002 0.000 0.251 231 T C 0.916 175.475 174.700 -0.235 0.000 1.117 231 T CA 0.520 62.182 62.100 -0.730 0.000 1.034 231 T CB 0.160 68.663 68.868 -0.608 0.000 0.968 231 T HN 0.570 nan 8.240 nan 0.000 0.526 232 E N 0.673 120.815 120.200 -0.097 0.000 2.474 232 E HA 0.272 4.621 4.350 -0.002 0.000 0.195 232 E C 0.580 177.219 176.600 0.064 0.000 1.039 232 E CA -0.171 56.232 56.400 0.004 0.000 0.881 232 E CB 0.370 30.058 29.700 -0.020 0.000 0.970 232 E HN 0.334 nan 8.360 nan 0.000 0.486 233 A N 1.998 124.881 122.820 0.105 0.000 2.302 233 A HA 0.198 4.517 4.320 -0.002 0.000 0.295 233 A C 1.148 178.875 177.584 0.239 0.000 1.235 233 A CA -0.427 51.699 52.037 0.148 0.000 0.876 233 A CB 0.221 19.308 19.000 0.144 0.000 1.133 233 A HN 0.181 nan 8.150 nan 0.000 0.533 234 L N 2.776 124.125 121.223 0.210 0.000 2.143 234 L HA -0.300 4.039 4.340 -0.002 0.000 0.231 234 L C 2.059 179.180 176.870 0.419 0.000 1.106 234 L CA 2.398 57.409 54.840 0.284 0.000 0.827 234 L CB -0.267 41.962 42.059 0.284 0.000 0.915 234 L HN 0.725 nan 8.230 nan 0.000 0.448 235 M N -1.568 118.230 119.600 0.331 0.000 2.686 235 M HA -0.114 4.365 4.480 -0.002 0.000 0.246 235 M C 1.345 177.854 176.300 0.349 0.000 1.096 235 M CA 0.543 55.988 55.300 0.242 0.000 1.076 235 M CB -1.433 31.200 32.600 0.054 0.000 1.504 235 M HN 0.563 nan 8.290 nan 0.000 0.524 236 Y N 1.017 121.424 120.300 0.179 0.000 2.471 236 Y HA 0.288 4.836 4.550 -0.003 0.000 0.321 236 Y C -1.786 174.043 175.900 -0.119 0.000 1.195 236 Y CA -2.311 55.807 58.100 0.030 0.000 1.272 236 Y CB -1.366 37.104 38.460 0.017 0.000 1.097 236 Y HN 0.051 nan 8.280 nan 0.000 0.507 237 P HA -0.303 nan 4.420 nan 0.000 0.244 237 P C 0.620 177.494 177.300 -0.710 0.000 1.052 237 P CA 0.809 63.504 63.100 -0.675 0.000 0.761 237 P CB 0.243 31.514 31.700 -0.714 0.000 0.616 238 L N 6.713 127.765 121.223 -0.284 0.000 1.960 238 L HA -0.048 4.291 4.340 -0.002 0.000 0.209 238 L C 1.517 178.395 176.870 0.013 0.000 1.090 238 L CA 0.878 55.715 54.840 -0.004 0.000 0.759 238 L CB -1.045 41.058 42.059 0.074 0.000 0.892 238 L HN 0.576 nan 8.230 nan 0.000 0.436 239 Y N 0.481 120.648 120.300 -0.222 0.000 3.029 239 Y HA -0.345 4.204 4.550 -0.002 0.000 0.220 239 Y C -0.337 175.525 175.900 -0.064 0.000 1.079 239 Y CA -0.230 57.790 58.100 -0.133 0.000 0.772 239 Y CB -2.294 36.086 38.460 -0.134 0.000 1.094 239 Y HN 0.425 nan 8.280 nan 0.000 0.423 240 N N 1.495 120.238 118.700 0.072 0.000 2.476 240 N HA 0.494 5.233 4.740 -0.002 0.000 0.275 240 N C -0.662 174.857 175.510 0.015 0.000 1.190 240 N CA -0.050 53.017 53.050 0.028 0.000 0.977 240 N CB 1.561 40.093 38.487 0.076 0.000 1.200 240 N HN 0.472 nan 8.380 nan 0.000 0.515 246 A N -0.399 122.469 122.820 0.080 0.000 2.015 246 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 246 A C 1.375 179.007 177.584 0.080 0.000 1.163 246 A CA 1.021 53.089 52.037 0.052 0.000 0.646 246 A CB -0.150 18.863 19.000 0.022 0.000 0.806 246 A HN 0.365 nan 8.150 nan 0.000 0.448 247 Q N -0.406 119.451 119.800 0.095 0.000 3.184 247 Q HA 0.229 4.568 4.340 -0.002 0.000 0.288 247 Q C -1.531 174.568 176.000 0.165 0.000 1.412 247 Q CA -0.051 55.805 55.803 0.088 0.000 0.991 247 Q CB -0.328 28.445 28.738 0.058 0.000 1.688 247 Q HN 0.535 nan 8.270 nan 0.000 0.554 248 F N 0.878 120.859 119.950 0.052 0.000 2.469 248 F HA 0.497 5.020 4.527 -0.005 0.000 0.332 248 F C -0.381 175.447 175.800 0.047 0.000 1.103 248 F CA -0.595 57.457 58.000 0.087 0.000 0.979 248 F CB 1.032 40.162 39.000 0.216 0.000 1.137 248 F HN 0.032 nan 8.300 nan 0.000 0.463 249 R N 6.344 126.197 120.500 -1.078 0.000 2.678 249 R HA 0.263 4.602 4.340 -0.002 0.000 0.267 249 R C -1.589 174.170 176.300 -0.901 0.000 1.173 249 R CA -0.829 54.845 56.100 -0.710 0.000 1.061 249 R CB 1.528 31.627 30.300 -0.335 0.000 1.262 249 R HN 0.680 nan 8.270 nan 0.000 0.427 250 L N 2.595 123.424 121.223 -0.657 0.000 2.559 250 L HA -0.007 4.332 4.340 -0.002 0.000 0.282 250 L C 1.093 177.805 176.870 -0.263 0.000 1.232 250 L CA 0.638 55.225 54.840 -0.422 0.000 0.885 250 L CB 0.641 42.506 42.059 -0.322 0.000 1.131 250 L HN 0.673 nan 8.230 nan 0.000 0.498 251 S N 2.735 118.334 115.700 -0.169 0.000 2.593 251 S HA 0.015 4.484 4.470 -0.002 0.000 0.269 251 S C 0.833 175.404 174.600 -0.049 0.000 1.334 251 S CA -0.485 57.660 58.200 -0.091 0.000 1.015 251 S CB 1.468 64.644 63.200 -0.040 0.000 0.912 251 S HN 0.650 nan 8.310 nan 0.000 0.541 252 Q N 1.227 121.007 119.800 -0.033 0.000 2.135 252 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 252 Q C 1.584 177.595 176.000 0.018 0.000 0.981 252 Q CA 2.227 58.025 55.803 -0.010 0.000 0.856 252 Q CB -0.789 27.944 28.738 -0.009 0.000 0.902 252 Q HN 1.000 nan 8.270 nan 0.000 0.425 253 D N 0.199 120.613 120.400 0.023 0.000 2.117 253 D HA -0.160 4.479 4.640 -0.002 0.000 0.197 253 D C 1.245 177.592 176.300 0.077 0.000 0.987 253 D CA 1.372 55.400 54.000 0.046 0.000 0.829 253 D CB 0.101 40.927 40.800 0.043 0.000 0.961 253 D HN 0.145 nan 8.370 nan 0.000 0.460 254 D N -0.271 120.178 120.400 0.082 0.000 2.106 254 D HA -0.152 4.487 4.640 -0.002 0.000 0.191 254 D C 2.298 178.702 176.300 0.173 0.000 0.997 254 D CA 1.025 55.111 54.000 0.143 0.000 0.834 254 D CB -0.439 40.414 40.800 0.088 0.000 0.956 254 D HN 0.172 nan 8.370 nan 0.000 0.448 255 V N 1.720 121.690 119.914 0.093 0.000 2.223 255 V HA -0.257 3.862 4.120 -0.002 0.000 0.244 255 V C 2.090 178.260 176.094 0.126 0.000 1.045 255 V CA 1.650 64.014 62.300 0.106 0.000 1.000 255 V CB -0.660 31.186 31.823 0.038 0.000 0.635 255 V HN 0.095 nan 8.190 nan 0.000 0.445 256 N N 0.877 119.629 118.700 0.088 0.000 2.139 256 N HA -0.236 4.503 4.740 -0.002 0.000 0.199 256 N C 1.760 177.332 175.510 0.102 0.000 1.003 256 N CA 2.012 55.110 53.050 0.081 0.000 0.892 256 N CB -1.010 37.514 38.487 0.061 0.000 1.039 256 N HN 0.564 nan 8.380 nan 0.000 0.461 257 G N 0.234 109.111 108.800 0.127 0.000 2.433 257 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.216 257 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.216 257 G C 1.642 176.637 174.900 0.157 0.000 1.186 257 G CA 0.665 45.846 45.100 0.134 0.000 0.779 257 G HN 0.365 nan 8.290 nan 0.000 0.543 258 I N 0.372 121.086 120.570 0.240 0.000 2.876 258 I HA -0.020 4.149 4.170 -0.002 0.000 0.264 258 I C 2.859 179.151 176.117 0.291 0.000 1.204 258 I CA 0.549 62.036 61.300 0.312 0.000 1.485 258 I CB 0.026 38.301 38.000 0.458 0.000 1.103 258 I HN 0.199 nan 8.210 nan 0.000 0.446 259 Q N -0.320 119.602 119.800 0.205 0.000 2.050 259 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 259 Q C 1.806 177.870 176.000 0.106 0.000 0.980 259 Q CA 1.735 57.632 55.803 0.158 0.000 0.840 259 Q CB -0.535 28.271 28.738 0.112 0.000 0.898 259 Q HN 0.409 nan 8.270 nan 0.000 0.424 260 S N 0.516 116.259 115.700 0.071 0.000 2.754 260 S HA 0.170 4.639 4.470 -0.002 0.000 0.223 260 S C 1.550 176.134 174.600 -0.026 0.000 0.951 260 S CA 0.100 58.315 58.200 0.025 0.000 0.954 260 S CB 0.128 63.343 63.200 0.026 0.000 0.780 260 S HN 0.219 nan 8.310 nan 0.000 0.509 261 L N -1.245 119.947 121.223 -0.052 0.000 2.435 261 L HA 0.265 4.604 4.340 -0.002 0.000 0.195 261 L C 0.801 177.434 176.870 -0.395 0.000 1.072 261 L CA 0.809 55.488 54.840 -0.268 0.000 0.833 261 L CB 0.034 41.891 42.059 -0.337 0.000 1.081 261 L HN 0.331 nan 8.230 nan 0.000 0.485 262 Y N 0.076 120.410 120.300 0.058 0.000 2.584 262 Y HA 0.447 4.996 4.550 -0.002 0.000 0.254 262 Y C 1.077 177.006 175.900 0.049 0.000 1.177 262 Y CA 0.174 58.309 58.100 0.058 0.000 1.216 262 Y CB 0.588 39.091 38.460 0.072 0.000 1.172 262 Y HN 0.231 nan 8.280 nan 0.000 0.529 263 G N 0.000 108.882 108.800 0.136 0.000 5.446 263 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 263 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 263 G CA 0.000 45.160 45.100 0.101 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925