REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ljz_1_D DATA FIRST_RESID 104 DATA SEQUENCE ANVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 104 A HA 0.000 nan 4.320 nan 0.000 0.244 104 A C 0.000 177.541 177.584 -0.071 0.000 1.274 104 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 104 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 105 N N -0.851 117.788 118.700 -0.103 0.000 2.225 105 N HA 0.640 5.380 4.740 0.000 0.000 0.298 105 N C -1.029 174.376 175.510 -0.176 0.000 1.076 105 N CA -0.593 52.382 53.050 -0.125 0.000 0.792 105 N CB 2.428 40.832 38.487 -0.139 0.000 1.498 105 N HN 0.486 nan 8.380 nan 0.000 0.474 106 V N 1.705 121.534 119.914 -0.142 0.000 2.966 106 V HA 0.457 4.577 4.120 0.000 0.000 0.317 106 V C -0.210 175.788 176.094 -0.159 0.000 1.070 106 V CA -0.648 61.571 62.300 -0.136 0.000 1.008 106 V CB 0.913 32.717 31.823 -0.031 0.000 1.070 106 V HN 0.503 nan 8.190 nan 0.000 0.457 107 F N 1.886 121.820 119.950 -0.026 0.000 2.545 107 F HA 0.263 4.790 4.527 0.000 0.000 0.348 107 F C -1.501 174.279 175.800 -0.032 0.000 1.163 107 F CA -1.112 56.870 58.000 -0.029 0.000 1.331 107 F CB -0.227 38.754 39.000 -0.031 0.000 1.138 107 F HN 0.307 nan 8.300 nan 0.000 0.602 108 P HA 0.036 nan 4.420 nan 0.000 0.262 108 P C -0.541 176.790 177.300 0.051 0.000 1.182 108 P CA 0.066 63.210 63.100 0.073 0.000 0.761 108 P CB 0.432 32.166 31.700 0.056 0.000 0.795 109 R N 1.436 121.945 120.500 0.014 0.000 2.827 109 R HA 0.303 4.644 4.340 0.000 0.000 0.269 109 R C 0.641 176.914 176.300 -0.046 0.000 1.048 109 R CA 0.596 56.688 56.100 -0.013 0.000 1.173 109 R CB -0.009 30.277 30.300 -0.023 0.000 1.070 109 R HN 0.398 nan 8.270 nan 0.000 0.498 110 T N 1.761 116.274 114.554 -0.068 0.000 3.633 110 T HA 0.126 4.476 4.350 0.000 0.000 0.278 110 T C 0.320 174.937 174.700 -0.138 0.000 0.991 110 T CA -0.373 61.662 62.100 -0.108 0.000 1.036 110 T CB 0.211 69.022 68.868 -0.094 0.000 1.148 110 T HN 0.177 nan 8.240 nan 0.000 0.501 111 L N 1.686 122.828 121.223 -0.134 0.000 2.062 111 L HA 0.481 4.821 4.340 0.000 0.000 0.202 111 L C 0.618 177.385 176.870 -0.171 0.000 1.079 111 L CA 1.610 56.370 54.840 -0.133 0.000 0.755 111 L CB -0.029 41.966 42.059 -0.108 0.000 0.913 111 L HN 0.422 nan 8.230 nan 0.000 0.445 112 K N -3.064 117.224 120.400 -0.186 0.000 2.579 112 K HA 0.239 4.559 4.320 0.000 0.000 0.284 112 K C -1.721 174.825 176.600 -0.089 0.000 0.990 112 K CA -0.810 55.385 56.287 -0.153 0.000 0.880 112 K CB 0.051 32.398 32.500 -0.255 0.000 1.488 112 K HN -0.101 nan 8.250 nan 0.000 0.425 113 W N 1.641 123.075 121.300 0.222 0.000 2.210 113 W HA 0.092 4.752 4.660 0.000 0.000 0.330 113 W C 1.273 177.890 176.519 0.162 0.000 1.334 113 W CA 0.146 57.596 57.345 0.173 0.000 1.227 113 W CB 1.096 30.647 29.460 0.152 0.000 1.178 113 W HN 0.816 nan 8.180 nan 0.000 0.560 114 S N 1.137 117.034 115.700 0.328 0.000 2.575 114 S HA 0.069 4.539 4.470 0.000 0.000 0.215 114 S C 0.164 174.869 174.600 0.175 0.000 0.966 114 S CA -0.381 57.937 58.200 0.197 0.000 0.911 114 S CB -0.348 62.924 63.200 0.120 0.000 0.780 114 S HN 0.497 nan 8.310 nan 0.000 0.514 115 K N -0.197 120.322 120.400 0.199 0.000 2.316 115 K HA 0.527 4.847 4.320 0.000 0.000 0.251 115 K C 0.128 176.727 176.600 -0.001 0.000 0.934 115 K CA -1.042 55.290 56.287 0.074 0.000 0.802 115 K CB 1.187 33.705 32.500 0.029 0.000 1.171 115 K HN -0.173 nan 8.250 nan 0.000 0.426 116 M N 0.731 120.296 119.600 -0.058 0.000 2.476 116 M HA 0.083 4.564 4.480 0.000 0.000 0.262 116 M C -0.222 175.908 176.300 -0.284 0.000 1.111 116 M CA 0.564 55.779 55.300 -0.142 0.000 1.127 116 M CB -0.688 31.865 32.600 -0.079 0.000 1.376 116 M HN 0.587 nan 8.290 nan 0.000 0.465 117 N N 1.678 120.232 118.700 -0.243 0.000 2.485 117 N HA 0.391 5.131 4.740 0.000 0.000 0.243 117 N C -0.952 174.353 175.510 -0.342 0.000 0.987 117 N CA -0.007 52.868 53.050 -0.291 0.000 0.940 117 N CB 1.735 40.113 38.487 -0.182 0.000 1.122 117 N HN 0.202 nan 8.380 nan 0.000 0.509 118 L N 1.279 122.200 121.223 -0.503 0.000 2.331 118 L HA 0.493 4.833 4.340 0.000 0.000 0.275 118 L C 0.811 177.486 176.870 -0.326 0.000 1.022 118 L CA -0.766 53.769 54.840 -0.508 0.000 0.812 118 L CB 1.852 43.476 42.059 -0.725 0.000 1.257 118 L HN 0.402 nan 8.230 nan 0.000 0.435 119 T N -1.287 113.110 114.554 -0.261 0.000 2.888 119 T HA 0.641 4.991 4.350 0.000 0.000 0.284 119 T C -0.763 173.881 174.700 -0.094 0.000 1.017 119 T CA -0.609 61.389 62.100 -0.171 0.000 1.022 119 T CB 1.540 70.314 68.868 -0.156 0.000 1.013 119 T HN 0.485 nan 8.240 nan 0.000 0.465 120 Y N -0.137 120.023 120.300 -0.235 0.000 2.576 120 Y HA 0.832 5.382 4.550 0.000 0.000 0.346 120 Y C -0.553 175.278 175.900 -0.115 0.000 1.018 120 Y CA -1.581 56.405 58.100 -0.190 0.000 1.050 120 Y CB 1.830 40.132 38.460 -0.263 0.000 1.280 120 Y HN 0.943 nan 8.280 nan 0.000 0.474 121 R N 2.973 123.487 120.500 0.024 0.000 2.574 121 R HA 0.577 4.917 4.340 0.000 0.000 0.288 121 R C -2.039 174.275 176.300 0.022 0.000 1.004 121 R CA -0.763 55.307 56.100 -0.049 0.000 0.895 121 R CB 1.524 31.802 30.300 -0.035 0.000 1.191 121 R HN 0.967 nan 8.270 nan 0.000 0.444 122 I N 5.630 126.195 120.570 -0.008 0.000 2.281 122 I HA 0.097 4.267 4.170 0.000 0.000 0.293 122 I C 1.240 177.333 176.117 -0.039 0.000 1.085 122 I CA -0.400 60.867 61.300 -0.055 0.000 1.257 122 I CB 1.592 39.516 38.000 -0.126 0.000 1.430 122 I HN 0.519 nan 8.210 nan 0.000 0.489 123 V N 5.652 125.569 119.914 0.005 0.000 2.358 123 V HA -0.163 3.957 4.120 0.000 0.000 0.246 123 V C 0.614 176.773 176.094 0.108 0.000 1.047 123 V CA 1.573 63.907 62.300 0.058 0.000 1.035 123 V CB -0.954 30.906 31.823 0.062 0.000 0.658 123 V HN 0.995 nan 8.190 nan 0.000 0.452 124 N N -2.494 116.275 118.700 0.116 0.000 3.039 124 N HA 0.408 5.148 4.740 0.000 0.000 0.257 124 N C -1.577 174.044 175.510 0.186 0.000 1.497 124 N CA -0.876 52.311 53.050 0.228 0.000 0.861 124 N CB 1.128 39.749 38.487 0.224 0.000 1.479 124 N HN 0.008 nan 8.380 nan 0.000 0.547 125 Y N -1.320 119.049 120.300 0.115 0.000 2.477 125 Y HA 0.550 5.100 4.550 0.000 0.000 0.347 125 Y C 0.509 176.153 175.900 -0.427 0.000 0.981 125 Y CA -0.851 57.186 58.100 -0.106 0.000 1.033 125 Y CB 2.336 40.794 38.460 -0.003 0.000 1.245 125 Y HN 0.661 nan 8.280 nan 0.000 0.455 126 T N 3.342 117.315 114.554 -0.969 0.000 2.926 126 T HA 0.132 4.482 4.350 0.000 0.000 0.307 126 T C -1.720 172.863 174.700 -0.196 0.000 1.059 126 T CA -1.305 60.398 62.100 -0.662 0.000 1.122 126 T CB 0.635 69.019 68.868 -0.807 0.000 0.972 126 T HN 0.455 nan 8.240 nan 0.000 0.545 127 P HA 0.075 nan 4.420 nan 0.000 0.229 127 P C 0.679 177.964 177.300 -0.025 0.000 1.160 127 P CA 0.472 63.554 63.100 -0.031 0.000 0.777 127 P CB 0.178 31.872 31.700 -0.010 0.000 0.814 128 D N -1.120 119.273 120.400 -0.011 0.000 2.269 128 D HA 0.025 4.665 4.640 0.000 0.000 0.208 128 D C 0.914 177.219 176.300 0.009 0.000 0.963 128 D CA 1.117 55.127 54.000 0.017 0.000 0.864 128 D CB -0.037 40.813 40.800 0.083 0.000 0.936 128 D HN 0.254 nan 8.370 nan 0.000 0.505 129 M N -0.814 118.783 119.600 -0.005 0.000 2.619 129 M HA 0.222 4.702 4.480 0.000 0.000 0.297 129 M C 0.040 176.337 176.300 -0.006 0.000 1.229 129 M CA -0.786 54.512 55.300 -0.002 0.000 0.860 129 M CB 2.567 35.169 32.600 0.002 0.000 1.741 129 M HN -0.257 nan 8.290 nan 0.000 0.462 130 T N -2.800 111.746 114.554 -0.014 0.000 2.802 130 T HA 0.134 4.484 4.350 0.000 0.000 0.305 130 T C 0.931 175.671 174.700 0.066 0.000 1.053 130 T CA -0.121 61.954 62.100 -0.041 0.000 1.058 130 T CB 0.425 69.263 68.868 -0.050 0.000 0.988 130 T HN 0.599 nan 8.240 nan 0.000 0.539 131 H N 0.558 119.573 119.070 -0.091 0.000 2.319 131 H HA -0.071 4.485 4.556 0.000 0.000 0.297 131 H C 2.663 178.033 175.328 0.070 0.000 1.097 131 H CA 1.991 57.962 56.048 -0.128 0.000 1.285 131 H CB -0.878 28.681 29.762 -0.338 0.000 1.368 131 H HN 0.749 nan 8.280 nan 0.000 0.495 132 S N 0.153 115.946 115.700 0.155 0.000 2.368 132 S HA -0.150 4.320 4.470 0.000 0.000 0.225 132 S C 1.982 176.633 174.600 0.085 0.000 1.030 132 S CA 1.384 59.652 58.200 0.113 0.000 0.999 132 S CB -0.005 63.233 63.200 0.064 0.000 0.844 132 S HN 0.513 nan 8.310 nan 0.000 0.459 133 E N 0.038 120.270 120.200 0.054 0.000 2.077 133 E HA -0.091 4.259 4.350 0.000 0.000 0.193 133 E C 2.148 178.731 176.600 -0.027 0.000 0.989 133 E CA 1.409 57.817 56.400 0.012 0.000 0.800 133 E CB -0.189 29.512 29.700 0.001 0.000 0.746 133 E HN 0.390 nan 8.360 nan 0.000 0.452 134 V N 1.364 121.281 119.914 0.006 0.000 2.358 134 V HA -0.256 3.864 4.120 0.000 0.000 0.246 134 V C 1.966 177.979 176.094 -0.135 0.000 1.047 134 V CA 1.937 64.152 62.300 -0.142 0.000 1.035 134 V CB -0.439 31.418 31.823 0.056 0.000 0.658 134 V HN 0.225 nan 8.190 nan 0.000 0.452 135 E N -0.036 120.251 120.200 0.145 0.000 2.077 135 E HA -0.233 4.117 4.350 0.000 0.000 0.193 135 E C 2.305 179.007 176.600 0.170 0.000 0.989 135 E CA 1.291 57.833 56.400 0.237 0.000 0.800 135 E CB -0.177 29.674 29.700 0.251 0.000 0.746 135 E HN 0.532 nan 8.360 nan 0.000 0.452 136 K N 0.380 120.829 120.400 0.082 0.000 2.057 136 K HA -0.137 4.183 4.320 0.000 0.000 0.207 136 K C 2.185 178.784 176.600 -0.001 0.000 1.049 136 K CA 1.140 57.454 56.287 0.044 0.000 0.931 136 K CB -0.148 32.355 32.500 0.005 0.000 0.714 136 K HN 0.075 nan 8.250 nan 0.000 0.440 137 A N 0.812 123.581 122.820 -0.085 0.000 1.902 137 A HA -0.146 4.174 4.320 0.000 0.000 0.217 137 A C 1.885 179.477 177.584 0.014 0.000 1.181 137 A CA 1.334 53.302 52.037 -0.114 0.000 0.623 137 A CB -0.623 18.215 19.000 -0.270 0.000 0.818 137 A HN 0.168 nan 8.150 nan 0.000 0.443 138 F N 0.101 120.096 119.950 0.075 0.000 2.186 138 F HA -0.037 4.490 4.527 0.000 0.000 0.299 138 F C 2.190 178.088 175.800 0.163 0.000 1.090 138 F CA 1.286 59.346 58.000 0.100 0.000 1.307 138 F CB -0.617 38.463 39.000 0.133 0.000 1.019 138 F HN 0.220 nan 8.300 nan 0.000 0.489 139 K N 0.736 121.366 120.400 0.384 0.000 2.026 139 K HA -0.228 4.093 4.320 0.000 0.000 0.208 139 K C 2.274 179.025 176.600 0.251 0.000 1.048 139 K CA 1.584 58.078 56.287 0.345 0.000 0.929 139 K CB -0.153 32.511 32.500 0.272 0.000 0.713 139 K HN 0.100 nan 8.250 nan 0.000 0.439 140 K N -0.052 120.431 120.400 0.140 0.000 2.057 140 K HA -0.132 4.188 4.320 0.000 0.000 0.207 140 K C 1.944 178.704 176.600 0.266 0.000 1.049 140 K CA 1.235 57.544 56.287 0.036 0.000 0.931 140 K CB -0.157 32.123 32.500 -0.367 0.000 0.714 140 K HN 0.245 nan 8.250 nan 0.000 0.440 141 A N 0.418 123.482 122.820 0.407 0.000 1.902 141 A HA -0.139 4.181 4.320 0.000 0.000 0.217 141 A C 1.875 179.613 177.584 0.258 0.000 1.181 141 A CA 1.288 53.540 52.037 0.358 0.000 0.623 141 A CB -0.719 18.368 19.000 0.144 0.000 0.818 141 A HN 0.325 nan 8.150 nan 0.000 0.443 142 F N 0.043 120.118 119.950 0.208 0.000 2.186 142 F HA -0.060 4.467 4.527 0.000 0.000 0.299 142 F C 2.210 178.035 175.800 0.042 0.000 1.090 142 F CA 1.621 59.520 58.000 -0.170 0.000 1.307 142 F CB -0.257 38.326 39.000 -0.696 0.000 1.019 142 F HN 0.207 nan 8.300 nan 0.000 0.489 143 K N 0.415 120.990 120.400 0.292 0.000 2.147 143 K HA -0.128 4.192 4.320 0.000 0.000 0.205 143 K C 1.999 178.709 176.600 0.183 0.000 1.049 143 K CA 1.019 57.452 56.287 0.243 0.000 0.936 143 K CB -0.185 32.423 32.500 0.180 0.000 0.722 143 K HN 0.091 nan 8.250 nan 0.000 0.446 144 V N 0.263 120.249 119.914 0.119 0.000 2.282 144 V HA -0.276 3.844 4.120 0.000 0.000 0.249 144 V C 1.708 177.694 176.094 -0.181 0.000 1.057 144 V CA 2.196 64.445 62.300 -0.084 0.000 1.032 144 V CB -0.540 31.103 31.823 -0.301 0.000 0.645 144 V HN 0.483 nan 8.190 nan 0.000 0.447 145 W N 0.063 121.494 121.300 0.219 0.000 2.539 145 W HA -0.042 4.618 4.660 0.000 0.000 0.281 145 W C 2.855 179.523 176.519 0.249 0.000 1.220 145 W CA 0.903 58.383 57.345 0.225 0.000 1.332 145 W CB -0.617 28.987 29.460 0.240 0.000 1.095 145 W HN 0.281 nan 8.180 nan 0.000 0.571 146 S N -0.328 115.675 115.700 0.506 0.000 2.447 146 S HA -0.174 4.296 4.470 0.000 0.000 0.233 146 S C 1.227 175.958 174.600 0.218 0.000 1.006 146 S CA 1.490 59.910 58.200 0.367 0.000 0.957 146 S CB -0.472 62.969 63.200 0.402 0.000 0.773 146 S HN 0.083 nan 8.310 nan 0.000 0.507 147 D N 1.337 121.848 120.400 0.185 0.000 2.348 147 D HA 0.011 4.651 4.640 0.000 0.000 0.216 147 D C 1.632 177.996 176.300 0.106 0.000 0.970 147 D CA 1.118 55.189 54.000 0.118 0.000 0.889 147 D CB 0.305 41.156 40.800 0.084 0.000 0.912 147 D HN 0.601 nan 8.370 nan 0.000 0.524 148 V N -3.196 116.804 119.914 0.144 0.000 3.432 148 V HA 0.341 4.461 4.120 0.000 0.000 0.298 148 V C 0.411 176.609 176.094 0.174 0.000 1.464 148 V CA 0.241 62.625 62.300 0.141 0.000 1.046 148 V CB 0.234 32.139 31.823 0.136 0.000 0.887 148 V HN 0.047 nan 8.190 nan 0.000 0.441 149 T N -3.326 111.336 114.554 0.180 0.000 2.812 149 T HA 0.651 5.001 4.350 0.000 0.000 0.294 149 T C -2.840 171.921 174.700 0.102 0.000 1.159 149 T CA -1.160 61.039 62.100 0.165 0.000 1.008 149 T CB 1.565 70.541 68.868 0.180 0.000 1.289 149 T HN 0.006 nan 8.240 nan 0.000 0.514 150 P HA 0.323 nan 4.420 nan 0.000 0.255 150 P C -0.068 177.198 177.300 -0.057 0.000 1.301 150 P CA -0.229 62.886 63.100 0.025 0.000 0.817 150 P CB -0.218 31.506 31.700 0.041 0.000 1.259 151 L N 0.434 121.590 121.223 -0.112 0.000 2.426 151 L HA 0.185 4.525 4.340 0.000 0.000 0.271 151 L C 0.714 177.364 176.870 -0.367 0.000 1.169 151 L CA 0.188 54.824 54.840 -0.339 0.000 0.836 151 L CB 0.182 41.967 42.059 -0.458 0.000 1.112 151 L HN -0.012 nan 8.230 nan 0.000 0.465 152 N N 2.072 120.424 118.700 -0.580 0.000 2.229 152 N HA 0.550 5.290 4.740 0.000 0.000 0.298 152 N C -1.390 173.655 175.510 -0.775 0.000 1.114 152 N CA -0.423 52.354 53.050 -0.454 0.000 0.776 152 N CB 2.285 40.644 38.487 -0.214 0.000 1.501 152 N HN 0.209 nan 8.380 nan 0.000 0.474 153 F N 0.147 120.004 119.950 -0.154 0.000 2.518 153 F HA 0.382 4.909 4.527 0.000 0.000 0.323 153 F C 0.273 176.009 175.800 -0.108 0.000 1.129 153 F CA -0.452 57.400 58.000 -0.248 0.000 0.920 153 F CB 2.040 40.733 39.000 -0.512 0.000 1.160 153 F HN 0.076 nan 8.300 nan 0.000 0.440 154 T N 3.349 117.900 114.554 -0.005 0.000 2.807 154 T HA 0.387 4.737 4.350 0.000 0.000 0.279 154 T C -0.281 174.191 174.700 -0.380 0.000 0.993 154 T CA -0.809 61.226 62.100 -0.108 0.000 0.970 154 T CB 1.565 70.362 68.868 -0.118 0.000 0.950 154 T HN 0.387 nan 8.240 nan 0.000 0.441 155 R N 2.949 123.135 120.500 -0.523 0.000 2.308 155 R HA 0.425 4.765 4.340 0.000 0.000 0.305 155 R C -0.744 175.316 176.300 -0.400 0.000 1.053 155 R CA -0.390 55.184 56.100 -0.878 0.000 0.957 155 R CB 0.419 30.300 30.300 -0.699 0.000 1.022 155 R HN 0.575 nan 8.270 nan 0.000 0.461 156 L N 3.857 124.866 121.223 -0.356 0.000 2.322 156 L HA 0.311 4.651 4.340 0.000 0.000 0.279 156 L C 1.499 178.303 176.870 -0.110 0.000 1.036 156 L CA -0.736 54.032 54.840 -0.119 0.000 0.807 156 L CB 1.745 43.751 42.059 -0.089 0.000 1.226 156 L HN 0.653 nan 8.230 nan 0.000 0.433 157 H N 0.103 119.133 119.070 -0.067 0.000 2.512 157 H HA 0.168 4.724 4.556 0.000 0.000 0.279 157 H C -0.441 174.885 175.328 -0.002 0.000 0.999 157 H CA 0.507 56.542 56.048 -0.021 0.000 1.283 157 H CB 0.908 30.665 29.762 -0.009 0.000 1.421 157 H HN 0.631 nan 8.280 nan 0.000 0.554 158 D N -1.298 119.162 120.400 0.100 0.000 2.626 158 D HA 0.353 4.994 4.640 0.000 0.000 0.278 158 D C 0.516 176.836 176.300 0.033 0.000 1.211 158 D CA 0.224 54.261 54.000 0.061 0.000 0.903 158 D CB 3.031 43.867 40.800 0.061 0.000 1.408 158 D HN 0.324 nan 8.370 nan 0.000 0.454 159 G N 0.111 108.929 108.800 0.030 0.000 2.584 159 G HA2 -0.190 3.770 3.960 0.000 0.000 0.229 159 G HA3 -0.190 3.770 3.960 0.000 0.000 0.229 159 G C -0.733 174.178 174.900 0.018 0.000 1.320 159 G CA -0.652 44.462 45.100 0.022 0.000 0.891 159 G HN 0.437 nan 8.290 nan 0.000 0.573 160 I N 2.104 122.683 120.570 0.015 0.000 2.297 160 I HA 0.612 4.782 4.170 0.000 0.000 0.291 160 I C 1.050 177.170 176.117 0.004 0.000 1.033 160 I CA 0.075 61.386 61.300 0.019 0.000 1.253 160 I CB -0.002 38.014 38.000 0.028 0.000 1.396 160 I HN 1.068 nan 8.210 nan 0.000 0.476 161 A N 5.471 128.292 122.820 0.001 0.000 2.313 161 A HA 0.505 4.825 4.320 0.000 0.000 0.323 161 A C 0.822 178.404 177.584 -0.004 0.000 1.133 161 A CA -0.541 51.482 52.037 -0.023 0.000 0.847 161 A CB 1.007 19.985 19.000 -0.037 0.000 1.308 161 A HN 0.662 nan 8.150 nan 0.000 0.475 162 D N -0.117 120.247 120.400 -0.060 0.000 2.117 162 D HA -0.041 4.599 4.640 0.000 0.000 0.197 162 D C 0.151 176.472 176.300 0.035 0.000 0.987 162 D CA 1.765 55.719 54.000 -0.077 0.000 0.829 162 D CB 0.026 40.556 40.800 -0.448 0.000 0.961 162 D HN 0.465 nan 8.370 nan 0.000 0.460 163 I N 1.787 122.361 120.570 0.006 0.000 2.390 163 I HA 0.118 4.288 4.170 0.000 0.000 0.283 163 I C -0.296 175.876 176.117 0.091 0.000 1.016 163 I CA -0.356 60.995 61.300 0.085 0.000 1.151 163 I CB 1.384 39.418 38.000 0.058 0.000 1.293 163 I HN -0.300 nan 8.210 nan 0.000 0.458 164 M N 7.399 127.050 119.600 0.086 0.000 2.080 164 M HA 0.469 4.949 4.480 0.000 0.000 0.350 164 M C -0.439 175.915 176.300 0.091 0.000 1.173 164 M CA -0.235 55.106 55.300 0.068 0.000 1.052 164 M CB 1.043 33.667 32.600 0.039 0.000 1.577 164 M HN 0.388 nan 8.290 nan 0.000 0.455 165 I N 3.105 123.708 120.570 0.055 0.000 2.336 165 I HA 0.408 4.578 4.170 0.000 0.000 0.292 165 I C 0.202 176.326 176.117 0.013 0.000 0.991 165 I CA -0.180 61.126 61.300 0.009 0.000 1.227 165 I CB 1.527 39.383 38.000 -0.240 0.000 1.366 165 I HN 0.746 nan 8.210 nan 0.000 0.466 166 S N 4.857 120.597 115.700 0.067 0.000 2.607 166 S HA 0.687 5.157 4.470 0.000 0.000 0.273 166 S C -1.023 173.545 174.600 -0.053 0.000 1.148 166 S CA -0.858 57.372 58.200 0.050 0.000 0.833 166 S CB 1.620 64.858 63.200 0.064 0.000 1.130 166 S HN 0.262 nan 8.310 nan 0.000 0.470 167 F N 0.512 120.526 119.950 0.107 0.000 2.443 167 F HA 0.817 5.344 4.527 0.000 0.000 0.335 167 F C 0.996 176.836 175.800 0.067 0.000 1.104 167 F CA 0.135 58.200 58.000 0.107 0.000 1.013 167 F CB 2.214 41.259 39.000 0.075 0.000 1.136 167 F HN 1.090 nan 8.300 nan 0.000 0.470 168 G N 2.278 111.201 108.800 0.205 0.000 2.684 168 G HA2 0.716 4.676 3.960 0.000 0.000 0.290 168 G HA3 0.716 4.676 3.960 0.000 0.000 0.290 168 G C -1.757 173.261 174.900 0.196 0.000 1.425 168 G CA -0.876 44.300 45.100 0.126 0.000 0.822 168 G HN 0.751 nan 8.290 nan 0.000 0.482 169 I N -2.833 117.870 120.570 0.222 0.000 2.785 169 I HA 0.724 4.894 4.170 0.000 0.000 0.302 169 I C 0.366 176.671 176.117 0.314 0.000 1.069 169 I CA -1.085 60.376 61.300 0.268 0.000 1.045 169 I CB 2.301 40.403 38.000 0.170 0.000 1.236 169 I HN 0.560 nan 8.210 nan 0.000 0.429 170 K N 1.539 122.140 120.400 0.334 0.000 1.931 170 K HA -0.293 4.027 4.320 0.000 0.000 0.126 170 K C 0.129 176.895 176.600 0.277 0.000 1.372 170 K CA 1.624 58.068 56.287 0.261 0.000 0.483 170 K CB -1.163 31.432 32.500 0.159 0.000 0.562 170 K HN 0.996 nan 8.250 nan 0.000 0.923 171 E N 3.204 123.484 120.200 0.134 0.000 2.217 171 E HA 0.045 4.396 4.350 0.000 0.000 0.279 171 E C 0.617 177.223 176.600 0.010 0.000 1.068 171 E CA 0.296 56.694 56.400 -0.004 0.000 0.882 171 E CB 0.108 29.765 29.700 -0.072 0.000 1.039 171 E HN 0.548 nan 8.360 nan 0.000 0.418 172 H N 3.086 122.103 119.070 -0.088 0.000 3.052 172 H HA 0.354 4.910 4.556 0.000 0.000 0.257 172 H C 0.651 175.918 175.328 -0.102 0.000 1.193 172 H CA 0.030 56.035 56.048 -0.072 0.000 1.072 172 H CB 0.545 30.283 29.762 -0.040 0.000 1.685 172 H HN 0.621 nan 8.280 nan 0.000 0.630 173 G N 2.297 110.886 108.800 -0.351 0.000 2.164 173 G HA2 -0.229 3.731 3.960 0.000 0.000 0.154 173 G HA3 -0.229 3.731 3.960 0.000 0.000 0.154 173 G C -0.087 174.724 174.900 -0.150 0.000 1.014 173 G CA 0.176 45.134 45.100 -0.236 0.000 0.683 173 G HN 0.521 nan 8.290 nan 0.000 0.500 174 D N -1.289 118.969 120.400 -0.238 0.000 2.539 174 D HA 0.318 4.958 4.640 0.000 0.000 0.232 174 D C 1.045 177.291 176.300 -0.090 0.000 1.256 174 D CA -0.624 53.406 54.000 0.049 0.000 0.810 174 D CB -0.648 40.463 40.800 0.519 0.000 1.090 174 D HN 0.520 nan 8.370 nan 0.000 0.519 175 F N -0.361 119.442 119.950 -0.244 0.000 3.006 175 F HA -0.281 4.246 4.527 0.000 0.000 0.289 175 F C -0.597 174.907 175.800 -0.494 0.000 0.772 175 F CA 0.494 58.286 58.000 -0.347 0.000 1.162 175 F CB -2.185 36.592 39.000 -0.371 0.000 1.382 175 F HN 0.123 nan 8.300 nan 0.000 0.406 176 Y N 0.942 121.232 120.300 -0.016 0.000 2.915 176 Y HA 0.341 4.891 4.550 0.000 0.000 0.350 176 Y C -1.944 173.937 175.900 -0.031 0.000 1.061 176 Y CA -2.671 55.419 58.100 -0.018 0.000 1.179 176 Y CB 0.194 38.580 38.460 -0.123 0.000 1.180 176 Y HN -0.174 nan 8.280 nan 0.000 0.605 177 P HA -0.016 nan 4.420 nan 0.000 0.271 177 P C -0.266 177.126 177.300 0.154 0.000 1.218 177 P CA 0.082 63.223 63.100 0.069 0.000 0.780 177 P CB 0.964 32.715 31.700 0.085 0.000 0.901 178 F N 1.673 121.809 119.950 0.310 0.000 2.426 178 F HA 0.110 4.637 4.527 0.000 0.000 0.309 178 F C 1.683 177.545 175.800 0.103 0.000 1.246 178 F CA 0.213 58.304 58.000 0.152 0.000 1.229 178 F CB -0.076 38.961 39.000 0.060 0.000 1.255 178 F HN 0.343 nan 8.300 nan 0.000 0.558 179 D N -1.392 119.179 120.400 0.285 0.000 2.563 179 D HA 0.354 4.994 4.640 0.000 0.000 0.237 179 D C 0.703 177.054 176.300 0.085 0.000 1.282 179 D CA 0.354 54.444 54.000 0.149 0.000 0.816 179 D CB 0.036 40.905 40.800 0.115 0.000 1.066 179 D HN 0.773 nan 8.370 nan 0.000 0.501 180 G N 1.051 109.900 108.800 0.081 0.000 2.681 180 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 180 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 180 G C -2.727 172.156 174.900 -0.027 0.000 1.353 180 G CA -0.744 44.374 45.100 0.031 0.000 0.872 180 G HN 0.233 nan 8.290 nan 0.000 0.557 181 P HA 0.438 nan 4.420 nan 0.000 0.269 181 P C 0.587 177.845 177.300 -0.070 0.000 1.209 181 P CA 1.448 64.505 63.100 -0.071 0.000 0.776 181 P CB 1.265 32.938 31.700 -0.046 0.000 0.876 182 S N 1.238 116.874 115.700 -0.106 0.000 3.795 182 S HA 0.016 4.486 4.470 0.000 0.000 0.639 182 S C 0.901 175.417 174.600 -0.141 0.000 2.014 182 S CA 1.343 59.488 58.200 -0.091 0.000 2.183 182 S CB -1.695 61.498 63.200 -0.012 0.000 0.328 182 S HN 1.205 nan 8.310 nan 0.000 1.794 183 G N 0.572 109.314 108.800 -0.097 0.000 2.611 183 G HA2 -0.221 3.739 3.960 0.000 0.000 0.301 183 G HA3 -0.221 3.739 3.960 0.000 0.000 0.301 183 G C 0.114 174.927 174.900 -0.145 0.000 1.233 183 G CA 0.584 45.636 45.100 -0.080 0.000 0.993 183 G HN 2.028 nan 8.290 nan 0.000 0.553 184 L N 1.298 122.475 121.223 -0.078 0.000 2.499 184 L HA 0.510 4.850 4.340 0.000 0.000 0.273 184 L C 1.384 178.133 176.870 -0.202 0.000 1.195 184 L CA 0.808 55.611 54.840 -0.063 0.000 0.882 184 L CB 0.652 42.772 42.059 0.101 0.000 1.133 184 L HN 0.522 nan 8.230 nan 0.000 0.483 185 L N 4.760 125.836 121.223 -0.246 0.000 2.500 185 L HA 0.570 4.910 4.340 0.000 0.000 0.219 185 L C 0.601 177.311 176.870 -0.268 0.000 1.057 185 L CA 0.461 55.103 54.840 -0.330 0.000 0.854 185 L CB -0.125 41.727 42.059 -0.344 0.000 1.078 185 L HN 0.823 nan 8.230 nan 0.000 0.480 186 A N -0.871 121.822 122.820 -0.212 0.000 2.544 186 A HA 0.605 4.925 4.320 0.000 0.000 0.291 186 A C -1.568 175.972 177.584 -0.073 0.000 1.055 186 A CA -0.561 51.303 52.037 -0.290 0.000 0.651 186 A CB 0.926 19.615 19.000 -0.519 0.000 1.296 186 A HN 0.320 nan 8.150 nan 0.000 0.431 187 H N -1.310 117.718 119.070 -0.070 0.000 2.981 187 H HA 0.885 5.441 4.556 0.000 0.000 0.327 187 H C -0.687 174.401 175.328 -0.399 0.000 1.342 187 H CA -0.710 55.211 56.048 -0.212 0.000 1.123 187 H CB 1.539 31.148 29.762 -0.255 0.000 1.851 187 H HN 1.816 nan 8.280 nan 0.000 0.531 188 A N 1.034 123.655 122.820 -0.331 0.000 2.609 188 A HA 0.624 4.944 4.320 0.000 0.000 0.291 188 A C -2.090 175.116 177.584 -0.629 0.000 1.096 188 A CA -0.789 51.024 52.037 -0.373 0.000 0.684 188 A CB 1.644 20.606 19.000 -0.064 0.000 1.282 188 A HN 0.430 nan 8.150 nan 0.000 0.412 189 F N 1.148 121.008 119.950 -0.151 0.000 2.480 189 F HA 0.598 5.125 4.527 0.000 0.000 0.329 189 F C -1.887 173.865 175.800 -0.079 0.000 1.091 189 F CA -1.978 55.934 58.000 -0.147 0.000 0.972 189 F CB 2.048 40.994 39.000 -0.089 0.000 1.150 189 F HN 0.314 nan 8.300 nan 0.000 0.467 190 P HA 0.158 nan 4.420 nan 0.000 0.273 190 P C -2.710 174.532 177.300 -0.096 0.000 1.250 190 P CA -1.495 61.588 63.100 -0.028 0.000 0.793 190 P CB -0.181 31.471 31.700 -0.081 0.000 1.011 191 P HA 0.293 nan 4.420 nan 0.000 0.267 191 P C 0.217 177.172 177.300 -0.575 0.000 1.200 191 P CA 0.844 63.449 63.100 -0.826 0.000 0.772 191 P CB 0.018 30.949 31.700 -1.282 0.000 0.855 192 G N 1.880 110.317 108.800 -0.605 0.000 2.316 192 G HA2 0.370 4.330 3.960 0.000 0.000 0.296 192 G HA3 0.370 4.330 3.960 0.000 0.000 0.296 192 G C -3.305 171.536 174.900 -0.098 0.000 1.399 192 G CA -0.812 44.125 45.100 -0.271 0.000 0.833 192 G HN 0.315 nan 8.290 nan 0.000 0.565 193 P HA 0.291 nan 4.420 nan 0.000 0.277 193 P C 0.493 177.841 177.300 0.080 0.000 1.276 193 P CA 0.051 63.192 63.100 0.067 0.000 0.788 193 P CB 0.722 32.451 31.700 0.048 0.000 1.114 194 N N -1.269 117.494 118.700 0.105 0.000 2.453 194 N HA -0.296 4.444 4.740 0.000 0.000 0.177 194 N C 1.132 176.767 175.510 0.208 0.000 0.529 194 N CA 1.899 55.030 53.050 0.134 0.000 1.553 194 N CB -1.933 36.601 38.487 0.079 0.000 1.408 194 N HN 0.474 nan 8.380 nan 0.000 0.400 195 Y N 2.293 122.539 120.300 -0.090 0.000 2.523 195 Y HA 0.319 4.869 4.550 0.000 0.000 0.279 195 Y C 1.764 177.591 175.900 -0.122 0.000 1.139 195 Y CA 0.511 58.499 58.100 -0.186 0.000 1.296 195 Y CB -0.444 37.738 38.460 -0.463 0.000 1.045 195 Y HN 0.407 nan 8.280 nan 0.000 0.538 196 G N -0.333 108.528 108.800 0.103 0.000 2.305 196 G HA2 0.330 4.291 3.960 0.000 0.000 0.243 196 G HA3 0.330 4.291 3.960 0.000 0.000 0.243 196 G C 1.168 176.224 174.900 0.260 0.000 1.288 196 G CA 0.499 45.661 45.100 0.104 0.000 0.901 196 G HN 0.637 nan 8.290 nan 0.000 0.516 197 G N 2.206 111.186 108.800 0.300 0.000 2.225 197 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 197 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 197 G C 0.285 175.360 174.900 0.292 0.000 0.988 197 G CA 0.381 45.738 45.100 0.429 0.000 0.625 197 G HN 0.807 nan 8.290 nan 0.000 0.527 198 D N 1.107 121.647 120.400 0.234 0.000 2.382 198 D HA 0.581 5.221 4.640 0.000 0.000 0.240 198 D C 0.521 176.885 176.300 0.106 0.000 1.146 198 D CA 1.227 55.311 54.000 0.141 0.000 0.897 198 D CB 1.294 42.093 40.800 -0.001 0.000 1.197 198 D HN 0.974 nan 8.370 nan 0.000 0.432 199 A N 2.176 125.032 122.820 0.060 0.000 2.359 199 A HA 0.506 4.826 4.320 0.000 0.000 0.303 199 A C -1.149 176.434 177.584 -0.001 0.000 1.066 199 A CA -0.651 51.362 52.037 -0.040 0.000 0.730 199 A CB 0.781 19.846 19.000 0.109 0.000 1.211 199 A HN 0.679 nan 8.150 nan 0.000 0.439 200 H N 0.783 119.756 119.070 -0.161 0.000 2.489 200 H HA 0.585 5.141 4.556 0.000 0.000 0.343 200 H C -1.528 173.548 175.328 -0.421 0.000 1.086 200 H CA -0.475 55.516 56.048 -0.095 0.000 1.198 200 H CB 1.894 31.758 29.762 0.169 0.000 1.490 200 H HN 0.585 nan 8.280 nan 0.000 0.504 201 F N 0.908 120.747 119.950 -0.185 0.000 2.495 201 F HA 0.102 4.629 4.527 0.000 0.000 0.327 201 F C 0.286 175.869 175.800 -0.361 0.000 1.103 201 F CA -0.977 56.782 58.000 -0.401 0.000 0.949 201 F CB 1.443 39.920 39.000 -0.872 0.000 1.142 201 F HN 0.512 nan 8.300 nan 0.000 0.457 202 D N 2.279 122.354 120.400 -0.542 0.000 2.338 202 D HA -0.014 4.626 4.640 0.000 0.000 0.255 202 D C 0.380 176.766 176.300 0.144 0.000 1.237 202 D CA 0.340 53.896 54.000 -0.740 0.000 0.883 202 D CB 0.557 40.705 40.800 -1.088 0.000 1.087 202 D HN 0.440 nan 8.370 nan 0.000 0.485 203 D N 2.492 123.033 120.400 0.235 0.000 2.336 203 D HA -0.046 4.594 4.640 0.000 0.000 0.229 203 D C 0.291 176.684 176.300 0.156 0.000 1.061 203 D CA 0.067 54.282 54.000 0.359 0.000 0.875 203 D CB 0.345 41.332 40.800 0.312 0.000 0.904 203 D HN 0.411 nan 8.370 nan 0.000 0.525 204 D N 0.230 120.661 120.400 0.051 0.000 2.349 204 D HA -0.020 4.620 4.640 0.000 0.000 0.224 204 D C 0.376 176.610 176.300 -0.111 0.000 1.029 204 D CA 0.385 54.375 54.000 -0.016 0.000 0.879 204 D CB 0.508 41.301 40.800 -0.011 0.000 0.906 204 D HN 0.244 nan 8.370 nan 0.000 0.528 205 E N 0.102 120.170 120.200 -0.221 0.000 2.283 205 E HA 0.209 4.559 4.350 0.000 0.000 0.267 205 E C -0.001 176.308 176.600 -0.486 0.000 1.045 205 E CA -0.164 55.953 56.400 -0.471 0.000 0.884 205 E CB 0.769 29.863 29.700 -1.010 0.000 1.106 205 E HN -0.197 nan 8.360 nan 0.000 0.408 206 T N 2.061 116.379 114.554 -0.393 0.000 2.739 206 T HA 0.197 4.547 4.350 0.000 0.000 0.298 206 T C -0.417 174.063 174.700 -0.367 0.000 0.929 206 T CA -0.352 61.579 62.100 -0.282 0.000 1.014 206 T CB -0.248 68.517 68.868 -0.170 0.000 0.914 206 T HN 0.178 nan 8.240 nan 0.000 0.509 207 W N 2.927 124.237 121.300 0.017 0.000 2.315 207 W HA 0.487 5.147 4.660 0.000 0.000 0.316 207 W C 1.008 177.516 176.519 -0.019 0.000 1.211 207 W CA -0.623 56.731 57.345 0.015 0.000 1.201 207 W CB 0.852 30.318 29.460 0.010 0.000 1.184 207 W HN 0.600 nan 8.180 nan 0.000 0.544 208 T N -1.930 112.770 114.554 0.244 0.000 2.812 208 T HA 0.434 4.785 4.350 0.000 0.000 0.294 208 T C 0.163 174.941 174.700 0.130 0.000 1.159 208 T CA -0.757 61.415 62.100 0.119 0.000 1.008 208 T CB 1.367 70.257 68.868 0.036 0.000 1.289 208 T HN 0.324 nan 8.240 nan 0.000 0.514 209 S N -0.223 115.525 115.700 0.081 0.000 2.561 209 S HA 0.492 4.962 4.470 0.000 0.000 0.245 209 S C 0.625 175.283 174.600 0.096 0.000 1.001 209 S CA -0.044 58.208 58.200 0.087 0.000 1.002 209 S CB -0.863 62.361 63.200 0.039 0.000 0.805 209 S HN 1.168 nan 8.310 nan 0.000 0.458 210 S N 0.974 116.725 115.700 0.085 0.000 2.971 210 S HA 0.565 5.035 4.470 0.000 0.000 0.320 210 S C 0.824 175.409 174.600 -0.025 0.000 1.111 210 S CA 0.078 58.309 58.200 0.052 0.000 0.870 210 S CB 0.624 63.817 63.200 -0.011 0.000 1.331 210 S HN 0.400 nan 8.310 nan 0.000 0.635 211 S N -0.632 114.935 115.700 -0.223 0.000 2.603 211 S HA 0.303 4.773 4.470 0.000 0.000 0.220 211 S C 0.184 174.489 174.600 -0.491 0.000 0.967 211 S CA -0.083 57.674 58.200 -0.738 0.000 0.920 211 S CB -0.502 62.324 63.200 -0.622 0.000 0.773 211 S HN 0.475 nan 8.310 nan 0.000 0.529 212 K N 1.823 122.059 120.400 -0.273 0.000 2.087 212 K HA 0.696 5.016 4.320 0.000 0.000 0.255 212 K C 1.284 177.734 176.600 -0.250 0.000 0.988 212 K CA 0.513 56.659 56.287 -0.235 0.000 0.915 212 K CB 0.132 32.539 32.500 -0.155 0.000 1.043 212 K HN 0.223 nan 8.250 nan 0.000 0.457 213 G N 0.341 108.952 108.800 -0.314 0.000 2.594 213 G HA2 -0.307 3.653 3.960 0.000 0.000 0.297 213 G HA3 -0.307 3.653 3.960 0.000 0.000 0.297 213 G C -0.930 173.591 174.900 -0.631 0.000 1.273 213 G CA 0.205 45.055 45.100 -0.416 0.000 0.974 213 G HN 0.428 nan 8.290 nan 0.000 0.552 214 Y N 0.889 121.001 120.300 -0.313 0.000 2.352 214 Y HA 0.490 5.040 4.550 0.000 0.000 0.339 214 Y C 0.725 176.656 175.900 0.051 0.000 0.992 214 Y CA -0.748 57.160 58.100 -0.320 0.000 1.100 214 Y CB 1.557 39.574 38.460 -0.739 0.000 1.192 214 Y HN 0.573 nan 8.280 nan 0.000 0.458 215 N N 3.655 122.585 118.700 0.383 0.000 2.420 215 N HA -0.021 4.720 4.740 0.000 0.000 0.262 215 N C 0.766 176.535 175.510 0.431 0.000 1.144 215 N CA 0.005 53.302 53.050 0.412 0.000 0.952 215 N CB 0.885 39.666 38.487 0.491 0.000 1.081 215 N HN 0.810 nan 8.380 nan 0.000 0.480 216 L N 6.769 128.209 121.223 0.361 0.000 2.046 216 L HA -0.111 4.229 4.340 0.000 0.000 0.208 216 L C 1.913 178.760 176.870 -0.039 0.000 1.077 216 L CA 1.700 56.581 54.840 0.068 0.000 0.747 216 L CB -0.988 40.934 42.059 -0.229 0.000 0.896 216 L HN 0.645 nan 8.230 nan 0.000 0.432 217 F N -0.043 119.842 119.950 -0.108 0.000 2.065 217 F HA -0.276 4.251 4.527 0.000 0.000 0.298 217 F C 2.034 177.761 175.800 -0.121 0.000 1.112 217 F CA 2.145 60.063 58.000 -0.137 0.000 1.212 217 F CB -0.796 38.136 39.000 -0.114 0.000 0.975 217 F HN 0.086 nan 8.300 nan 0.000 0.476 218 L N -0.467 120.436 121.223 -0.534 0.000 2.017 218 L HA -0.211 4.129 4.340 0.000 0.000 0.208 218 L C 2.469 179.195 176.870 -0.240 0.000 1.073 218 L CA 1.214 55.660 54.840 -0.658 0.000 0.745 218 L CB -0.941 40.920 42.059 -0.330 0.000 0.894 218 L HN 0.075 nan 8.230 nan 0.000 0.432 219 V N 0.173 120.127 119.914 0.066 0.000 2.343 219 V HA -0.300 3.820 4.120 0.000 0.000 0.247 219 V C 2.772 178.913 176.094 0.079 0.000 1.051 219 V CA 1.850 64.258 62.300 0.180 0.000 1.036 219 V CB -0.901 31.145 31.823 0.371 0.000 0.654 219 V HN 0.487 nan 8.190 nan 0.000 0.451 220 A N -0.046 122.754 122.820 -0.032 0.000 1.933 220 A HA -0.128 4.192 4.320 0.000 0.000 0.218 220 A C 2.430 179.583 177.584 -0.718 0.000 1.175 220 A CA 2.107 53.907 52.037 -0.396 0.000 0.628 220 A CB -0.770 17.994 19.000 -0.393 0.000 0.814 220 A HN 0.578 nan 8.150 nan 0.000 0.444 221 A N -0.842 121.735 122.820 -0.405 0.000 1.902 221 A HA -0.185 4.135 4.320 0.000 0.000 0.217 221 A C 1.998 179.667 177.584 0.141 0.000 1.181 221 A CA 2.124 54.060 52.037 -0.169 0.000 0.623 221 A CB -0.926 17.784 19.000 -0.484 0.000 0.818 221 A HN 0.808 nan 8.150 nan 0.000 0.443 222 H N -0.236 118.801 119.070 -0.055 0.000 2.290 222 H HA -0.124 4.432 4.556 0.000 0.000 0.298 222 H C 1.995 177.290 175.328 -0.054 0.000 1.087 222 H CA 2.027 58.090 56.048 0.026 0.000 1.291 222 H CB 0.040 29.814 29.762 0.020 0.000 1.369 222 H HN 0.369 nan 8.280 nan 0.000 0.492 223 E N 0.339 120.535 120.200 -0.007 0.000 2.118 223 E HA -0.178 4.172 4.350 0.000 0.000 0.195 223 E C 2.339 178.937 176.600 -0.002 0.000 0.992 223 E CA 1.098 57.481 56.400 -0.028 0.000 0.804 223 E CB -0.549 29.035 29.700 -0.194 0.000 0.741 223 E HN 0.635 nan 8.360 nan 0.000 0.458 224 F N 0.580 120.475 119.950 -0.092 0.000 2.365 224 F HA -0.064 4.463 4.527 0.000 0.000 0.300 224 F C 2.420 177.949 175.800 -0.452 0.000 1.090 224 F CA 0.200 58.076 58.000 -0.208 0.000 1.408 224 F CB -0.292 38.532 39.000 -0.293 0.000 1.060 224 F HN 0.128 nan 8.300 nan 0.000 0.534 225 G N 0.095 108.673 108.800 -0.369 0.000 2.446 225 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 225 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 225 G C 1.344 175.967 174.900 -0.461 0.000 1.168 225 G CA 0.891 45.513 45.100 -0.795 0.000 0.771 225 G HN 0.324 nan 8.290 nan 0.000 0.551 226 H N 0.938 119.853 119.070 -0.259 0.000 2.321 226 H HA -0.024 4.532 4.556 0.000 0.000 0.300 226 H C 3.040 178.314 175.328 -0.090 0.000 1.087 226 H CA 1.458 57.385 56.048 -0.202 0.000 1.319 226 H CB -0.616 29.014 29.762 -0.221 0.000 1.379 226 H HN 0.290 nan 8.280 nan 0.000 0.501 227 S N 0.574 116.353 115.700 0.132 0.000 2.419 227 S HA -0.083 4.387 4.470 0.000 0.000 0.235 227 S C 2.188 176.984 174.600 0.328 0.000 1.019 227 S CA 0.769 59.109 58.200 0.233 0.000 0.982 227 S CB -0.142 63.226 63.200 0.281 0.000 0.789 227 S HN 0.290 nan 8.310 nan 0.000 0.490 228 L N -0.266 121.056 121.223 0.164 0.000 2.585 228 L HA 0.308 4.649 4.340 0.000 0.000 0.226 228 L C 1.612 178.612 176.870 0.216 0.000 1.113 228 L CA 0.428 55.436 54.840 0.280 0.000 0.876 228 L CB 0.124 42.203 42.059 0.034 0.000 1.072 228 L HN 0.490 nan 8.230 nan 0.000 0.468 229 G N 0.051 108.877 108.800 0.043 0.000 2.198 229 G HA2 -0.154 3.806 3.960 0.000 0.000 0.156 229 G HA3 -0.154 3.806 3.960 0.000 0.000 0.156 229 G C -0.035 174.839 174.900 -0.043 0.000 1.012 229 G CA -0.667 44.423 45.100 -0.017 0.000 0.692 229 G HN 0.082 nan 8.290 nan 0.000 0.492 230 L N 1.281 122.456 121.223 -0.079 0.000 2.312 230 L HA 0.557 4.898 4.340 0.000 0.000 0.281 230 L C 0.426 177.267 176.870 -0.047 0.000 1.070 230 L CA -0.813 53.974 54.840 -0.087 0.000 0.805 230 L CB 1.153 43.116 42.059 -0.159 0.000 1.174 230 L HN 0.090 nan 8.230 nan 0.000 0.434 231 D N 0.110 120.492 120.400 -0.029 0.000 2.511 231 D HA 0.200 4.840 4.640 0.000 0.000 0.276 231 D C -0.310 175.986 176.300 -0.007 0.000 1.220 231 D CA -0.435 53.545 54.000 -0.034 0.000 1.077 231 D CB 0.625 41.401 40.800 -0.040 0.000 1.126 231 D HN 0.387 nan 8.370 nan 0.000 0.583 232 H N -0.694 118.456 119.070 0.133 0.000 2.732 232 H HA 0.251 4.807 4.556 0.000 0.000 0.351 232 H C 0.072 175.459 175.328 0.098 0.000 1.090 232 H CA -0.116 56.005 56.048 0.121 0.000 1.431 232 H CB 0.890 30.712 29.762 0.100 0.000 1.447 232 H HN 0.006 nan 8.280 nan 0.000 0.582 233 S N 1.214 117.089 115.700 0.292 0.000 2.585 233 S HA 0.131 4.601 4.470 0.000 0.000 0.277 233 S C 0.848 175.627 174.600 0.299 0.000 1.241 233 S CA -0.859 57.490 58.200 0.249 0.000 1.041 233 S CB 0.892 64.242 63.200 0.251 0.000 0.987 233 S HN 0.691 nan 8.310 nan 0.000 0.512 234 K N 1.250 121.798 120.400 0.247 0.000 2.444 234 K HA 0.110 4.430 4.320 0.000 0.000 0.193 234 K C -0.178 176.607 176.600 0.308 0.000 1.024 234 K CA 0.055 56.510 56.287 0.281 0.000 1.077 234 K CB 0.162 32.761 32.500 0.165 0.000 0.833 234 K HN 0.532 nan 8.250 nan 0.000 0.517 235 D N 1.511 122.049 120.400 0.230 0.000 2.336 235 D HA 0.030 4.670 4.640 0.000 0.000 0.249 235 D C -1.683 174.501 176.300 -0.194 0.000 1.213 235 D CA -2.272 51.758 54.000 0.051 0.000 0.870 235 D CB 1.450 42.278 40.800 0.047 0.000 1.076 235 D HN -0.055 nan 8.370 nan 0.000 0.483 236 P HA -0.038 nan 4.420 nan 0.000 0.225 236 P C 1.060 177.949 177.300 -0.685 0.000 1.148 236 P CA 0.550 62.866 63.100 -1.306 0.000 0.779 236 P CB 0.256 31.469 31.700 -0.811 0.000 0.780 237 G N -0.711 107.899 108.800 -0.318 0.000 2.985 237 G HA2 0.291 4.251 3.960 0.000 0.000 0.209 237 G HA3 0.291 4.251 3.960 0.000 0.000 0.209 237 G C 0.608 175.467 174.900 -0.069 0.000 1.165 237 G CA 0.191 45.193 45.100 -0.164 0.000 0.776 237 G HN 0.441 nan 8.290 nan 0.000 0.541 238 A N -0.033 122.774 122.820 -0.022 0.000 2.340 238 A HA 0.553 4.874 4.320 0.000 0.000 0.268 238 A C 1.259 178.952 177.584 0.181 0.000 1.100 238 A CA -0.566 51.532 52.037 0.102 0.000 0.803 238 A CB 0.851 19.951 19.000 0.167 0.000 1.043 238 A HN 0.306 nan 8.150 nan 0.000 0.488 239 L N 1.706 123.051 121.223 0.203 0.000 2.141 239 L HA -0.052 4.288 4.340 0.000 0.000 0.209 239 L C 1.583 178.684 176.870 0.385 0.000 1.094 239 L CA 1.848 56.847 54.840 0.266 0.000 0.763 239 L CB -0.349 41.864 42.059 0.257 0.000 0.908 239 L HN 0.639 nan 8.230 nan 0.000 0.437 240 M N -0.783 119.014 119.600 0.329 0.000 2.633 240 M HA 0.086 4.566 4.480 0.000 0.000 0.226 240 M C 0.123 176.701 176.300 0.463 0.000 1.137 240 M CA -0.462 55.022 55.300 0.306 0.000 1.020 240 M CB -1.486 31.202 32.600 0.147 0.000 1.675 240 M HN 0.090 nan 8.290 nan 0.000 0.500 241 F N 2.721 122.808 119.950 0.228 0.000 2.518 241 F HA 0.158 4.685 4.527 0.000 0.000 0.359 241 F C -1.406 174.413 175.800 0.032 0.000 1.118 241 F CA -1.630 56.438 58.000 0.114 0.000 1.287 241 F CB 0.668 39.702 39.000 0.055 0.000 1.132 241 F HN 0.020 nan 8.300 nan 0.000 0.587 242 P HA 0.042 nan 4.420 nan 0.000 0.237 242 P C -0.295 176.749 177.300 -0.427 0.000 1.178 242 P CA 1.153 63.811 63.100 -0.736 0.000 0.766 242 P CB 0.059 31.220 31.700 -0.899 0.000 0.876 243 I N -0.669 119.734 120.570 -0.279 0.000 2.354 243 I HA 0.181 4.351 4.170 0.000 0.000 0.292 243 I C 0.064 176.243 176.117 0.104 0.000 0.989 243 I CA -1.412 59.872 61.300 -0.027 0.000 1.188 243 I CB 0.826 38.875 38.000 0.082 0.000 1.342 243 I HN -0.153 nan 8.210 nan 0.000 0.457 244 Y N 6.706 126.990 120.300 -0.026 0.000 2.632 244 Y HA 0.100 4.651 4.550 0.000 0.000 0.329 244 Y C 0.039 175.992 175.900 0.090 0.000 1.174 244 Y CA 0.049 58.161 58.100 0.021 0.000 1.469 244 Y CB 0.405 38.896 38.460 0.051 0.000 1.242 244 Y HN 0.570 nan 8.280 nan 0.000 0.540 245 T N 5.220 119.497 114.554 -0.461 0.000 2.949 245 T HA 0.173 4.523 4.350 0.000 0.000 0.300 245 T C -1.118 173.253 174.700 -0.549 0.000 0.988 245 T CA -0.670 61.210 62.100 -0.367 0.000 0.993 245 T CB 0.151 68.948 68.868 -0.119 0.000 0.984 245 T HN 0.617 nan 8.240 nan 0.000 0.442 246 Y N 3.793 123.731 120.300 -0.604 0.000 2.620 246 Y HA 0.351 4.901 4.550 0.000 0.000 0.330 246 Y C 0.702 176.488 175.900 -0.189 0.000 1.186 246 Y CA 0.351 58.227 58.100 -0.373 0.000 1.467 246 Y CB 0.519 38.902 38.460 -0.128 0.000 1.262 246 Y HN 0.843 nan 8.280 nan 0.000 0.550 247 T N 3.354 117.419 114.554 -0.815 0.000 2.855 247 T HA 0.651 5.001 4.350 0.000 0.000 0.281 247 T C 0.502 174.680 174.700 -0.870 0.000 1.007 247 T CA -0.470 61.282 62.100 -0.580 0.000 1.009 247 T CB 1.363 70.080 68.868 -0.251 0.000 0.983 247 T HN 0.965 nan 8.240 nan 0.000 0.455 248 G N 0.929 109.515 108.800 -0.356 0.000 2.750 248 G HA2 0.431 4.391 3.960 0.000 0.000 0.250 248 G HA3 0.431 4.391 3.960 0.000 0.000 0.250 248 G C 0.857 175.680 174.900 -0.128 0.000 1.230 248 G CA -0.211 44.819 45.100 -0.116 0.000 0.883 248 G HN 1.125 nan 8.290 nan 0.000 0.573 249 K N -0.145 120.263 120.400 0.013 0.000 2.464 249 K HA -0.119 4.201 4.320 0.000 0.000 0.216 249 K C 2.791 179.389 176.600 -0.004 0.000 0.730 249 K CA 2.621 58.932 56.287 0.040 0.000 0.899 249 K CB -1.542 31.007 32.500 0.081 0.000 0.541 249 K HN 1.237 nan 8.250 nan 0.000 0.956 250 S N 0.939 116.670 115.700 0.051 0.000 2.378 250 S HA -0.177 4.293 4.470 0.000 0.000 0.221 250 S C 1.388 176.028 174.600 0.067 0.000 1.037 250 S CA 1.689 59.924 58.200 0.058 0.000 1.069 250 S CB -1.191 62.063 63.200 0.091 0.000 1.006 250 S HN 1.089 nan 8.310 nan 0.000 0.423 251 H N 0.343 119.443 119.070 0.050 0.000 2.886 251 H HA 0.548 5.104 4.556 0.000 0.000 0.329 251 H C -0.739 174.677 175.328 0.147 0.000 1.044 251 H CA -0.786 55.301 56.048 0.066 0.000 1.456 251 H CB 0.010 29.787 29.762 0.024 0.000 1.464 251 H HN 0.338 nan 8.280 nan 0.000 0.573 252 F N 4.673 124.586 119.950 -0.062 0.000 2.495 252 F HA 0.402 4.929 4.527 0.000 0.000 0.327 252 F C -1.037 174.757 175.800 -0.011 0.000 1.103 252 F CA -1.730 56.222 58.000 -0.079 0.000 0.949 252 F CB 1.874 40.912 39.000 0.063 0.000 1.142 252 F HN 0.733 nan 8.300 nan 0.000 0.457 253 M N 7.519 126.608 119.600 -0.850 0.000 2.243 253 M HA 0.394 4.874 4.480 0.000 0.000 0.324 253 M C -1.669 173.991 176.300 -1.067 0.000 1.031 253 M CA -1.275 53.624 55.300 -0.668 0.000 0.949 253 M CB 1.318 33.734 32.600 -0.306 0.000 1.615 253 M HN 0.696 nan 8.290 nan 0.000 0.430 254 L N 8.688 129.486 121.223 -0.709 0.000 2.500 254 L HA 0.331 4.671 4.340 0.000 0.000 0.272 254 L C -2.224 174.465 176.870 -0.302 0.000 1.149 254 L CA -0.765 53.772 54.840 -0.504 0.000 0.897 254 L CB 0.093 41.960 42.059 -0.320 0.000 1.178 254 L HN 0.478 nan 8.230 nan 0.000 0.473 255 P HA 0.040 nan 4.420 nan 0.000 0.269 255 P C -0.032 177.238 177.300 -0.049 0.000 1.215 255 P CA -0.062 62.968 63.100 -0.116 0.000 0.780 255 P CB 0.604 32.268 31.700 -0.060 0.000 0.898 256 D N 0.480 120.861 120.400 -0.031 0.000 2.178 256 D HA -0.190 4.450 4.640 0.000 0.000 0.201 256 D C 1.391 177.711 176.300 0.033 0.000 0.980 256 D CA 1.284 55.284 54.000 -0.001 0.000 0.842 256 D CB -0.312 40.486 40.800 -0.003 0.000 0.948 256 D HN 0.436 nan 8.370 nan 0.000 0.472 257 D N -0.211 120.212 120.400 0.039 0.000 2.104 257 D HA -0.167 4.473 4.640 0.000 0.000 0.194 257 D C 1.421 177.784 176.300 0.105 0.000 0.994 257 D CA 1.399 55.439 54.000 0.067 0.000 0.830 257 D CB 0.020 40.863 40.800 0.072 0.000 0.959 257 D HN 0.230 nan 8.370 nan 0.000 0.452 258 D N -0.360 120.115 120.400 0.126 0.000 2.149 258 D HA -0.102 4.538 4.640 0.000 0.000 0.201 258 D C 2.334 178.778 176.300 0.239 0.000 0.972 258 D CA 0.546 54.676 54.000 0.216 0.000 0.835 258 D CB -0.040 40.903 40.800 0.237 0.000 0.966 258 D HN 0.197 nan 8.370 nan 0.000 0.476 259 V N 1.352 121.352 119.914 0.144 0.000 2.255 259 V HA -0.292 3.828 4.120 0.000 0.000 0.247 259 V C 2.605 178.785 176.094 0.143 0.000 1.051 259 V CA 1.763 64.145 62.300 0.137 0.000 1.018 259 V CB -0.601 31.261 31.823 0.064 0.000 0.641 259 V HN 0.114 nan 8.190 nan 0.000 0.445 260 Q N -0.170 119.694 119.800 0.107 0.000 2.096 260 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 260 Q C 2.350 178.412 176.000 0.103 0.000 0.982 260 Q CA 1.902 57.760 55.803 0.091 0.000 0.850 260 Q CB -0.683 28.095 28.738 0.066 0.000 0.901 260 Q HN 0.729 nan 8.270 nan 0.000 0.422 261 G N 0.721 109.594 108.800 0.120 0.000 2.480 261 G HA2 -0.296 3.664 3.960 0.000 0.000 0.216 261 G HA3 -0.296 3.664 3.960 0.000 0.000 0.216 261 G C 1.334 176.313 174.900 0.132 0.000 1.200 261 G CA 0.961 46.128 45.100 0.112 0.000 0.782 261 G HN 0.343 nan 8.290 nan 0.000 0.554 262 I N 0.466 121.168 120.570 0.220 0.000 2.439 262 I HA -0.043 4.127 4.170 0.000 0.000 0.251 262 I C 2.794 179.082 176.117 0.284 0.000 1.139 262 I CA 1.168 62.640 61.300 0.288 0.000 1.438 262 I CB -0.107 38.163 38.000 0.449 0.000 1.085 262 I HN 0.242 nan 8.210 nan 0.000 0.427 263 Q N -0.533 119.397 119.800 0.216 0.000 2.230 263 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 263 Q C 2.237 178.299 176.000 0.103 0.000 0.963 263 Q CA 1.442 57.349 55.803 0.173 0.000 0.866 263 Q CB -0.146 28.675 28.738 0.139 0.000 0.931 263 Q HN 0.658 nan 8.270 nan 0.000 0.452 264 S N -0.041 115.701 115.700 0.069 0.000 2.453 264 S HA -0.041 4.429 4.470 0.000 0.000 0.231 264 S C 1.776 176.347 174.600 -0.049 0.000 1.005 264 S CA 0.552 58.762 58.200 0.016 0.000 0.949 264 S CB -0.118 63.090 63.200 0.014 0.000 0.774 264 S HN 0.266 nan 8.310 nan 0.000 0.510 265 L N -1.461 119.705 121.223 -0.095 0.000 2.145 265 L HA 0.211 4.551 4.340 0.000 0.000 0.201 265 L C 1.669 178.241 176.870 -0.498 0.000 1.075 265 L CA 0.979 55.595 54.840 -0.374 0.000 0.773 265 L CB -0.206 41.514 42.059 -0.565 0.000 0.936 265 L HN 0.299 nan 8.230 nan 0.000 0.451 266 Y N -0.585 119.757 120.300 0.071 0.000 2.500 266 Y HA 0.459 5.009 4.550 0.000 0.000 0.246 266 Y C 1.117 177.057 175.900 0.066 0.000 1.146 266 Y CA 0.103 58.248 58.100 0.074 0.000 1.230 266 Y CB 0.552 39.071 38.460 0.097 0.000 1.214 266 Y HN 0.163 nan 8.280 nan 0.000 0.526 267 G N 0.000 108.900 108.800 0.167 0.000 5.446 267 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 267 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 267 G CA 0.000 45.172 45.100 0.120 0.000 0.502 267 G HN 0.000 nan 8.290 nan 0.000 0.925