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 1gkc_1_B DATA FIRST_RESID 113 DATA SEQUENCE DLKWHHHNIT YWIQNYSEDL PRAVIDDAFA RAFALWSAVT PLTFTRVYSR DATA SEQUENCE DADIVIQFGV AEHGDGYPFD GKDGLLAHAF PPGPGIQGDA HFDDDELWSL DATA SEQUENCE GKGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXQG YSLFLVAAHE FGHALGLDHS DATA SEQUENCE SVPEALMYPM YRFTEGPPLH KDDVNGIRHL Y 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 113 D HA 0.000 nan 4.640 nan 0.000 0.175 113 D C 0.000 176.247 176.300 -0.088 0.000 2.045 113 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 113 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 114 L N 2.027 123.178 121.223 -0.119 0.000 2.397 114 L HA 0.657 4.997 4.340 -0.000 0.000 0.271 114 L C 0.101 176.835 176.870 -0.227 0.000 1.148 114 L CA 0.648 55.384 54.840 -0.174 0.000 0.825 114 L CB 0.543 42.481 42.059 -0.202 0.000 1.117 114 L HN 0.729 nan 8.230 nan 0.000 0.456 115 K N 2.136 122.375 120.400 -0.268 0.000 2.578 115 K HA 0.383 4.703 4.320 -0.000 0.000 0.287 115 K C -1.703 174.751 176.600 -0.244 0.000 1.010 115 K CA -0.952 55.182 56.287 -0.255 0.000 0.889 115 K CB 0.452 32.799 32.500 -0.254 0.000 1.514 115 K HN 0.398 nan 8.250 nan 0.000 0.424 116 W N 1.247 122.640 121.300 0.155 0.000 2.218 116 W HA 0.297 4.957 4.660 -0.000 0.000 0.326 116 W C 0.967 177.622 176.519 0.227 0.000 1.276 116 W CA -0.183 57.209 57.345 0.077 0.000 1.210 116 W CB 0.605 30.015 29.460 -0.085 0.000 1.143 116 W HN 0.668 nan 8.180 nan 0.000 0.563 117 H N 0.314 119.645 119.070 0.434 0.000 2.539 117 H HA -0.003 4.553 4.556 -0.000 0.000 0.269 117 H C 0.306 175.797 175.328 0.272 0.000 0.980 117 H CA -0.097 56.123 56.048 0.287 0.000 1.152 117 H CB 0.251 30.136 29.762 0.207 0.000 1.407 117 H HN 0.296 nan 8.280 nan 0.000 0.564 118 H N -2.082 117.167 119.070 0.298 0.000 2.771 118 H HA 0.230 4.786 4.556 -0.000 0.000 0.367 118 H C -0.192 175.254 175.328 0.197 0.000 1.172 118 H CA -0.727 55.386 56.048 0.108 0.000 1.186 118 H CB 0.917 30.701 29.762 0.036 0.000 1.790 118 H HN 0.245 nan 8.280 nan 0.000 0.556 119 H N -0.121 118.922 119.070 -0.044 0.000 2.750 119 H HA 0.020 4.576 4.556 -0.000 0.000 0.263 119 H C 0.012 175.154 175.328 -0.309 0.000 0.964 119 H CA -0.144 55.783 56.048 -0.201 0.000 1.205 119 H CB 0.710 30.412 29.762 -0.099 0.000 1.454 119 H HN 0.538 nan 8.280 nan 0.000 0.503 120 N N 2.179 120.844 118.700 -0.058 0.000 2.918 120 N HA 0.094 4.834 4.740 -0.000 0.000 0.247 120 N C -0.509 174.904 175.510 -0.161 0.000 1.117 120 N CA -0.025 52.945 53.050 -0.133 0.000 1.005 120 N CB 0.088 38.545 38.487 -0.049 0.000 1.297 120 N HN 0.239 nan 8.380 nan 0.000 0.513 121 I N 1.096 121.409 120.570 -0.429 0.000 2.638 121 I HA 0.100 4.270 4.170 -0.000 0.000 0.286 121 I C 0.900 176.852 176.117 -0.274 0.000 1.088 121 I CA -0.252 60.770 61.300 -0.465 0.000 1.397 121 I CB 0.943 38.504 38.000 -0.731 0.000 1.414 121 I HN 0.410 nan 8.210 nan 0.000 0.566 122 T N 2.707 117.137 114.554 -0.206 0.000 2.912 122 T HA 0.679 5.029 4.350 -0.000 0.000 0.288 122 T C -0.834 173.836 174.700 -0.049 0.000 1.030 122 T CA -0.688 61.332 62.100 -0.133 0.000 1.020 122 T CB 1.779 70.562 68.868 -0.141 0.000 1.056 122 T HN 0.532 nan 8.240 nan 0.000 0.480 123 Y N -0.912 119.285 120.300 -0.172 0.000 2.562 123 Y HA 0.791 5.341 4.550 -0.000 0.000 0.345 123 Y C -1.976 173.947 175.900 0.039 0.000 1.045 123 Y CA -2.077 55.965 58.100 -0.097 0.000 1.028 123 Y CB 1.374 39.703 38.460 -0.217 0.000 1.297 123 Y HN 0.946 nan 8.280 nan 0.000 0.463 124 W N 5.705 126.997 121.300 -0.013 0.000 2.619 124 W HA 0.693 5.352 4.660 -0.000 0.000 0.327 124 W C -2.043 174.488 176.519 0.021 0.000 1.027 124 W CA -2.538 54.744 57.345 -0.104 0.000 1.233 124 W CB 1.422 30.839 29.460 -0.072 0.000 1.370 124 W HN 0.637 nan 8.180 nan 0.000 0.453 125 I N 6.898 127.466 120.570 -0.003 0.000 2.269 125 I HA 0.014 4.184 4.170 -0.000 0.000 0.293 125 I C 1.552 177.338 176.117 -0.551 0.000 1.106 125 I CA 0.074 61.270 61.300 -0.174 0.000 1.248 125 I CB 1.100 39.116 38.000 0.026 0.000 1.444 125 I HN 0.648 nan 8.210 nan 0.000 0.497 126 Q N 5.479 124.748 119.800 -0.885 0.000 2.050 126 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 126 Q C 0.276 176.037 176.000 -0.399 0.000 0.980 126 Q CA 1.474 56.640 55.803 -1.061 0.000 0.840 126 Q CB 0.353 28.440 28.738 -1.085 0.000 0.898 126 Q HN 0.850 nan 8.270 nan 0.000 0.424 127 N N -2.627 115.916 118.700 -0.260 0.000 2.902 127 N HA 0.236 4.976 4.740 -0.000 0.000 0.268 127 N C -1.711 173.699 175.510 -0.166 0.000 1.450 127 N CA -0.664 52.341 53.050 -0.074 0.000 0.819 127 N CB 0.356 38.876 38.487 0.055 0.000 1.540 127 N HN 0.017 nan 8.380 nan 0.000 0.545 128 Y N -1.321 119.005 120.300 0.043 0.000 2.630 128 Y HA 0.642 5.192 4.550 -0.000 0.000 0.337 128 Y C 0.636 176.133 175.900 -0.672 0.000 1.051 128 Y CA -0.946 56.993 58.100 -0.267 0.000 1.121 128 Y CB 1.920 40.280 38.460 -0.167 0.000 1.299 128 Y HN 0.633 nan 8.280 nan 0.000 0.498 129 S N -0.137 114.947 115.700 -1.028 0.000 2.616 129 S HA 0.208 4.678 4.470 -0.000 0.000 0.277 129 S C 0.453 174.896 174.600 -0.261 0.000 1.234 129 S CA -0.525 57.216 58.200 -0.765 0.000 1.028 129 S CB 0.744 63.415 63.200 -0.883 0.000 0.988 129 S HN 0.754 nan 8.310 nan 0.000 0.522 130 E N 1.402 121.535 120.200 -0.112 0.000 2.427 130 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 130 E C 0.335 176.914 176.600 -0.036 0.000 1.028 130 E CA 0.429 56.798 56.400 -0.051 0.000 0.864 130 E CB 0.051 29.743 29.700 -0.013 0.000 0.813 130 E HN 0.625 nan 8.360 nan 0.000 0.514 131 D N 0.368 120.758 120.400 -0.017 0.000 2.289 131 D HA 0.048 4.688 4.640 -0.000 0.000 0.207 131 D C 0.649 176.946 176.300 -0.006 0.000 0.966 131 D CA 0.726 54.733 54.000 0.012 0.000 0.868 131 D CB 0.559 41.409 40.800 0.084 0.000 0.943 131 D HN 0.119 nan 8.370 nan 0.000 0.514 132 L N 0.166 121.364 121.223 -0.041 0.000 2.350 132 L HA 0.411 4.751 4.340 -0.000 0.000 0.260 132 L C -2.471 174.352 176.870 -0.078 0.000 1.015 132 L CA -2.148 52.662 54.840 -0.049 0.000 0.821 132 L CB 2.389 44.421 42.059 -0.046 0.000 1.370 132 L HN -0.357 nan 8.230 nan 0.000 0.416 133 P HA 0.243 nan 4.420 nan 0.000 0.272 133 P C 0.149 177.368 177.300 -0.135 0.000 1.230 133 P CA -0.418 62.622 63.100 -0.101 0.000 0.788 133 P CB 0.712 32.369 31.700 -0.073 0.000 0.949 134 R N 1.544 121.899 120.500 -0.241 0.000 2.083 134 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 134 R C 2.016 178.253 176.300 -0.104 0.000 1.137 134 R CA 2.016 57.884 56.100 -0.386 0.000 0.951 134 R CB -1.055 28.890 30.300 -0.593 0.000 0.851 134 R HN 0.547 nan 8.270 nan 0.000 0.434 135 A N 0.551 123.328 122.820 -0.071 0.000 1.940 135 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 135 A C 2.340 179.927 177.584 0.004 0.000 1.176 135 A CA 1.480 53.515 52.037 -0.005 0.000 0.631 135 A CB -0.438 18.555 19.000 -0.011 0.000 0.814 135 A HN 0.143 nan 8.150 nan 0.000 0.446 136 V N -0.041 119.857 119.914 -0.028 0.000 2.453 136 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 136 V C 2.377 178.429 176.094 -0.071 0.000 1.048 136 V CA 1.816 64.091 62.300 -0.041 0.000 1.049 136 V CB -0.558 31.235 31.823 -0.049 0.000 0.672 136 V HN 0.568 nan 8.190 nan 0.000 0.457 137 I N -0.031 120.498 120.570 -0.069 0.000 2.233 137 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 137 I C 2.308 178.331 176.117 -0.156 0.000 1.093 137 I CA 1.399 62.585 61.300 -0.190 0.000 1.380 137 I CB -0.478 37.517 38.000 -0.009 0.000 1.067 137 I HN 0.301 nan 8.210 nan 0.000 0.413 138 D N 0.805 121.291 120.400 0.143 0.000 2.104 138 D HA -0.257 4.383 4.640 -0.000 0.000 0.194 138 D C 1.718 178.141 176.300 0.205 0.000 0.994 138 D CA 1.723 55.888 54.000 0.275 0.000 0.830 138 D CB -0.485 40.488 40.800 0.290 0.000 0.959 138 D HN 0.346 nan 8.370 nan 0.000 0.452 139 D N 0.087 120.552 120.400 0.107 0.000 2.117 139 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 139 D C 1.937 178.278 176.300 0.069 0.000 0.987 139 D CA 1.718 55.771 54.000 0.088 0.000 0.829 139 D CB -0.064 40.757 40.800 0.034 0.000 0.961 139 D HN 0.111 nan 8.370 nan 0.000 0.460 140 A N -0.455 122.350 122.820 -0.024 0.000 1.902 140 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 140 A C 1.993 179.663 177.584 0.143 0.000 1.181 140 A CA 1.138 53.172 52.037 -0.005 0.000 0.623 140 A CB -1.039 17.864 19.000 -0.161 0.000 0.818 140 A HN 0.312 nan 8.150 nan 0.000 0.443 141 F N 0.100 120.121 119.950 0.119 0.000 2.186 141 F HA -0.020 4.506 4.527 -0.000 0.000 0.299 141 F C 2.796 178.678 175.800 0.136 0.000 1.090 141 F CA 0.275 58.338 58.000 0.104 0.000 1.307 141 F CB -1.079 38.009 39.000 0.146 0.000 1.019 141 F HN 0.272 nan 8.300 nan 0.000 0.489 142 A N 0.161 123.223 122.820 0.403 0.000 1.902 142 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 142 A C 2.365 180.129 177.584 0.299 0.000 1.181 142 A CA 1.388 53.650 52.037 0.374 0.000 0.623 142 A CB -0.588 18.606 19.000 0.324 0.000 0.818 142 A HN 0.304 nan 8.150 nan 0.000 0.443 143 R N -0.630 120.023 120.500 0.255 0.000 2.148 143 R HA 0.044 4.383 4.340 -0.000 0.000 0.223 143 R C 2.361 178.889 176.300 0.380 0.000 1.088 143 R CA 0.923 57.173 56.100 0.250 0.000 0.985 143 R CB -0.345 30.012 30.300 0.095 0.000 0.880 143 R HN 0.502 nan 8.270 nan 0.000 0.451 144 A N 0.501 123.536 122.820 0.360 0.000 1.969 144 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 144 A C 1.663 179.305 177.584 0.095 0.000 1.169 144 A CA 1.045 53.161 52.037 0.131 0.000 0.635 144 A CB -0.352 18.637 19.000 -0.020 0.000 0.810 144 A HN 0.155 nan 8.150 nan 0.000 0.445 145 F N -0.017 120.011 119.950 0.131 0.000 2.234 145 F HA 0.090 4.617 4.527 -0.000 0.000 0.296 145 F C 2.708 178.494 175.800 -0.022 0.000 1.089 145 F CA 0.401 58.260 58.000 -0.234 0.000 1.343 145 F CB -0.629 37.966 39.000 -0.674 0.000 1.040 145 F HN 0.241 nan 8.300 nan 0.000 0.498 146 A N 0.064 123.049 122.820 0.275 0.000 2.019 146 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 146 A C 2.272 179.958 177.584 0.170 0.000 1.164 146 A CA 1.215 53.397 52.037 0.243 0.000 0.644 146 A CB -1.031 18.087 19.000 0.197 0.000 0.805 146 A HN 0.392 nan 8.150 nan 0.000 0.449 147 L N -2.513 118.751 121.223 0.069 0.000 2.046 147 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 147 L C 2.610 179.417 176.870 -0.104 0.000 1.077 147 L CA 1.600 56.366 54.840 -0.122 0.000 0.747 147 L CB -0.500 41.315 42.059 -0.407 0.000 0.896 147 L HN 0.663 nan 8.230 nan 0.000 0.432 148 W N -0.336 121.042 121.300 0.130 0.000 2.443 148 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 148 W C 2.934 179.587 176.519 0.224 0.000 1.202 148 W CA 0.820 58.266 57.345 0.168 0.000 1.312 148 W CB -0.503 29.068 29.460 0.185 0.000 1.120 148 W HN 0.141 nan 8.180 nan 0.000 0.536 149 S N 0.402 116.442 115.700 0.567 0.000 2.500 149 S HA -0.033 4.437 4.470 -0.000 0.000 0.239 149 S C 1.721 176.452 174.600 0.218 0.000 0.989 149 S CA 0.943 59.376 58.200 0.388 0.000 0.951 149 S CB -0.565 62.892 63.200 0.428 0.000 0.759 149 S HN 0.160 nan 8.310 nan 0.000 0.523 150 A N 1.380 124.319 122.820 0.198 0.000 2.016 150 A HA 0.270 4.590 4.320 -0.000 0.000 0.217 150 A C 1.969 179.618 177.584 0.108 0.000 1.162 150 A CA 1.008 53.119 52.037 0.123 0.000 0.662 150 A CB -0.438 18.613 19.000 0.086 0.000 0.812 150 A HN 1.161 nan 8.150 nan 0.000 0.450 151 V N -2.350 117.651 119.914 0.145 0.000 3.214 151 V HA 0.391 4.511 4.120 -0.000 0.000 0.330 151 V C 0.170 176.354 176.094 0.150 0.000 1.403 151 V CA 0.542 62.924 62.300 0.136 0.000 1.143 151 V CB -1.119 30.791 31.823 0.146 0.000 1.098 151 V HN 0.575 nan 8.190 nan 0.000 0.463 152 T N -3.532 111.098 114.554 0.126 0.000 2.792 152 T HA 0.551 4.901 4.350 -0.000 0.000 0.303 152 T C -2.690 172.004 174.700 -0.011 0.000 1.310 152 T CA -0.546 61.595 62.100 0.068 0.000 1.007 152 T CB 1.644 70.544 68.868 0.055 0.000 1.335 152 T HN -0.003 nan 8.240 nan 0.000 0.504 153 P HA 0.270 nan 4.420 nan 0.000 0.253 153 P C 0.150 177.310 177.300 -0.233 0.000 1.260 153 P CA -0.191 62.838 63.100 -0.118 0.000 0.800 153 P CB -0.008 31.645 31.700 -0.079 0.000 1.162 154 L N 0.722 121.740 121.223 -0.341 0.000 2.439 154 L HA 0.264 4.604 4.340 -0.000 0.000 0.269 154 L C 1.147 177.740 176.870 -0.461 0.000 1.179 154 L CA 0.090 54.630 54.840 -0.502 0.000 0.828 154 L CB 0.447 42.112 42.059 -0.657 0.000 1.106 154 L HN 0.009 nan 8.230 nan 0.000 0.467 155 T N -1.447 112.732 114.554 -0.625 0.000 2.916 155 T HA 0.702 5.052 4.350 -0.000 0.000 0.292 155 T C -0.800 173.379 174.700 -0.869 0.000 1.055 155 T CA -0.669 61.148 62.100 -0.471 0.000 1.009 155 T CB 1.618 70.363 68.868 -0.205 0.000 1.118 155 T HN 0.172 nan 8.240 nan 0.000 0.497 156 F N 0.463 120.342 119.950 -0.119 0.000 2.536 156 F HA 0.557 5.084 4.527 -0.000 0.000 0.322 156 F C 0.272 176.043 175.800 -0.048 0.000 1.144 156 F CA -0.628 57.249 58.000 -0.206 0.000 0.924 156 F CB 2.571 41.293 39.000 -0.463 0.000 1.181 156 F HN 0.628 nan 8.300 nan 0.000 0.438 157 T N 3.240 117.817 114.554 0.039 0.000 2.807 157 T HA 0.394 4.744 4.350 -0.000 0.000 0.279 157 T C -0.362 174.134 174.700 -0.341 0.000 0.993 157 T CA -0.752 61.311 62.100 -0.062 0.000 0.970 157 T CB 1.518 70.331 68.868 -0.091 0.000 0.950 157 T HN 0.499 nan 8.240 nan 0.000 0.441 158 R N 2.689 122.891 120.500 -0.497 0.000 2.308 158 R HA 0.612 4.952 4.340 -0.000 0.000 0.305 158 R C -0.268 175.735 176.300 -0.495 0.000 1.053 158 R CA -0.391 55.156 56.100 -0.922 0.000 0.957 158 R CB 0.340 30.220 30.300 -0.700 0.000 1.022 158 R HN 0.570 nan 8.270 nan 0.000 0.461 159 V N 2.103 121.703 119.914 -0.523 0.000 3.156 159 V HA 0.515 4.635 4.120 -0.000 0.000 0.311 159 V C -1.140 174.649 176.094 -0.509 0.000 1.208 159 V CA -0.763 61.351 62.300 -0.310 0.000 1.063 159 V CB 1.766 33.466 31.823 -0.204 0.000 1.098 159 V HN 0.819 nan 8.190 nan 0.000 0.452 160 Y N 0.860 121.010 120.300 -0.249 0.000 2.715 160 Y HA 0.652 5.201 4.550 -0.000 0.000 0.255 160 Y C 0.836 176.182 175.900 -0.923 0.000 1.139 160 Y CA 0.143 58.007 58.100 -0.393 0.000 1.151 160 Y CB 0.398 38.803 38.460 -0.091 0.000 1.201 160 Y HN 0.891 nan 8.280 nan 0.000 0.556 161 S N -1.673 113.459 115.700 -0.946 0.000 2.667 161 S HA 0.454 4.924 4.470 -0.000 0.000 0.292 161 S C 0.535 174.540 174.600 -0.991 0.000 1.126 161 S CA -1.125 56.499 58.200 -0.959 0.000 0.881 161 S CB 2.108 65.055 63.200 -0.423 0.000 1.132 161 S HN 0.278 nan 8.310 nan 0.000 0.492 162 R N -0.036 120.052 120.500 -0.686 0.000 2.357 162 R HA -0.021 4.319 4.340 -0.000 0.000 0.202 162 R C 0.073 176.327 176.300 -0.077 0.000 1.047 162 R CA 0.867 56.846 56.100 -0.201 0.000 1.034 162 R CB -0.397 29.884 30.300 -0.032 0.000 0.875 162 R HN 0.628 nan 8.270 nan 0.000 0.473 163 D N 0.380 120.687 120.400 -0.155 0.000 2.347 163 D HA -0.007 4.633 4.640 -0.000 0.000 0.215 163 D C 0.447 176.707 176.300 -0.067 0.000 0.976 163 D CA 0.342 54.285 54.000 -0.094 0.000 0.884 163 D CB 0.091 40.821 40.800 -0.117 0.000 0.915 163 D HN 0.209 nan 8.370 nan 0.000 0.526 164 A N 1.222 124.011 122.820 -0.053 0.000 2.483 164 A HA -0.015 4.305 4.320 -0.000 0.000 0.238 164 A C 1.077 178.671 177.584 0.018 0.000 1.070 164 A CA -0.029 51.999 52.037 -0.015 0.000 0.770 164 A CB 0.540 19.585 19.000 0.074 0.000 1.008 164 A HN -0.093 nan 8.150 nan 0.000 0.497 165 D N 0.576 120.939 120.400 -0.063 0.000 2.123 165 D HA -0.001 4.639 4.640 -0.000 0.000 0.200 165 D C 0.299 176.620 176.300 0.035 0.000 0.976 165 D CA 1.456 55.379 54.000 -0.128 0.000 0.831 165 D CB 0.006 40.449 40.800 -0.596 0.000 0.974 165 D HN 0.544 nan 8.370 nan 0.000 0.469 166 I N 1.786 122.384 120.570 0.046 0.000 2.354 166 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 166 I C -0.563 175.677 176.117 0.204 0.000 1.007 166 I CA -0.543 60.847 61.300 0.150 0.000 1.167 166 I CB 2.211 40.268 38.000 0.096 0.000 1.320 166 I HN -0.367 nan 8.210 nan 0.000 0.458 167 V N 7.699 127.748 119.914 0.225 0.000 2.407 167 V HA 0.423 4.543 4.120 -0.000 0.000 0.278 167 V C 0.226 176.416 176.094 0.161 0.000 1.037 167 V CA -0.378 62.058 62.300 0.227 0.000 0.900 167 V CB 1.633 33.620 31.823 0.275 0.000 0.983 167 V HN 0.476 nan 8.190 nan 0.000 0.459 168 I N 5.733 126.330 120.570 0.044 0.000 2.412 168 I HA 0.626 4.796 4.170 -0.000 0.000 0.296 168 I C -0.139 175.931 176.117 -0.078 0.000 0.987 168 I CA -0.314 60.989 61.300 0.004 0.000 1.180 168 I CB 1.681 39.576 38.000 -0.175 0.000 1.340 168 I HN 0.812 nan 8.210 nan 0.000 0.455 169 Q N 4.812 124.609 119.800 -0.005 0.000 2.472 169 Q HA 0.536 4.876 4.340 -0.000 0.000 0.281 169 Q C -2.018 173.924 176.000 -0.097 0.000 0.997 169 Q CA -0.823 54.942 55.803 -0.063 0.000 0.828 169 Q CB 1.920 30.587 28.738 -0.120 0.000 1.443 169 Q HN 0.374 nan 8.270 nan 0.000 0.390 170 F N 0.393 120.367 119.950 0.041 0.000 2.421 170 F HA 0.883 5.410 4.527 -0.000 0.000 0.337 170 F C 0.747 176.571 175.800 0.040 0.000 1.105 170 F CA 0.133 58.175 58.000 0.069 0.000 1.049 170 F CB 2.420 41.447 39.000 0.045 0.000 1.139 170 F HN 0.793 nan 8.300 nan 0.000 0.479 171 G N 0.604 109.527 108.800 0.205 0.000 2.684 171 G HA2 0.615 4.575 3.960 -0.000 0.000 0.290 171 G HA3 0.615 4.575 3.960 -0.000 0.000 0.290 171 G C -1.988 173.071 174.900 0.265 0.000 1.425 171 G CA -0.879 44.332 45.100 0.186 0.000 0.822 171 G HN 0.772 nan 8.290 nan 0.000 0.482 172 V N -2.024 118.067 119.914 0.294 0.000 2.656 172 V HA 0.888 5.008 4.120 -0.000 0.000 0.307 172 V C 0.938 177.241 176.094 0.348 0.000 1.051 172 V CA 0.630 63.112 62.300 0.304 0.000 0.893 172 V CB 0.542 32.481 31.823 0.194 0.000 0.999 172 V HN 2.935 nan 8.190 nan 0.000 0.426 173 A N 3.383 126.429 122.820 0.376 0.000 5.391 173 A HA -0.194 4.126 4.320 -0.000 0.000 0.315 173 A C 0.533 178.294 177.584 0.296 0.000 1.874 173 A CA 1.503 53.712 52.037 0.288 0.000 0.714 173 A CB -2.024 17.083 19.000 0.179 0.000 1.335 173 A HN 1.346 nan 8.150 nan 0.000 0.382 174 E N 2.633 122.929 120.200 0.159 0.000 2.351 174 E HA 0.285 4.635 4.350 -0.000 0.000 0.266 174 E C 0.505 177.170 176.600 0.108 0.000 1.031 174 E CA 0.696 57.129 56.400 0.056 0.000 0.911 174 E CB -0.085 29.632 29.700 0.029 0.000 0.986 174 E HN 0.936 nan 8.360 nan 0.000 0.446 175 H N 1.394 120.494 119.070 0.050 0.000 2.865 175 H HA 0.352 4.908 4.556 -0.000 0.000 0.247 175 H C 0.831 176.173 175.328 0.024 0.000 1.181 175 H CA 0.084 56.160 56.048 0.047 0.000 0.975 175 H CB 0.547 30.348 29.762 0.066 0.000 1.899 175 H HN 0.628 nan 8.280 nan 0.000 0.651 176 G N 1.823 110.550 108.800 -0.121 0.000 3.038 176 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.197 176 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.197 176 G C -0.008 174.860 174.900 -0.054 0.000 1.925 176 G CA 0.071 45.143 45.100 -0.047 0.000 1.405 176 G HN 0.558 nan 8.290 nan 0.000 0.524 177 D N 0.798 121.166 120.400 -0.053 0.000 2.289 177 D HA 0.474 5.114 4.640 -0.000 0.000 0.266 177 D C 1.486 177.807 176.300 0.035 0.000 1.243 177 D CA 0.559 54.598 54.000 0.065 0.000 1.019 177 D CB -0.198 40.745 40.800 0.239 0.000 1.126 177 D HN 0.893 nan 8.370 nan 0.000 0.541 178 G N -2.060 106.843 108.800 0.171 0.000 3.605 178 G HA2 0.163 4.123 3.960 -0.000 0.000 0.277 178 G HA3 0.163 4.123 3.960 -0.000 0.000 0.277 178 G C -0.841 173.838 174.900 -0.368 0.000 1.093 178 G CA -0.310 44.715 45.100 -0.126 0.000 0.821 178 G HN 0.295 nan 8.290 nan 0.000 0.532 179 Y N 1.510 121.733 120.300 -0.129 0.000 2.748 179 Y HA 0.328 4.878 4.550 -0.000 0.000 0.359 179 Y C -2.178 173.644 175.900 -0.129 0.000 1.030 179 Y CA -3.559 54.479 58.100 -0.103 0.000 1.169 179 Y CB 1.304 39.676 38.460 -0.146 0.000 1.127 179 Y HN 0.030 nan 8.280 nan 0.000 0.644 180 P HA 0.080 nan 4.420 nan 0.000 0.272 180 P C -0.353 176.982 177.300 0.059 0.000 1.230 180 P CA -0.005 63.087 63.100 -0.015 0.000 0.788 180 P CB 1.141 32.850 31.700 0.016 0.000 0.949 181 F N 1.036 121.167 119.950 0.302 0.000 2.375 181 F HA 0.133 4.660 4.527 -0.000 0.000 0.313 181 F C 1.547 177.419 175.800 0.121 0.000 1.176 181 F CA 0.058 58.167 58.000 0.182 0.000 1.142 181 F CB 0.074 39.143 39.000 0.114 0.000 1.275 181 F HN 0.291 nan 8.300 nan 0.000 0.544 182 D N -0.797 119.793 120.400 0.317 0.000 2.525 182 D HA 0.383 5.023 4.640 -0.000 0.000 0.229 182 D C 0.780 177.153 176.300 0.122 0.000 1.202 182 D CA 0.157 54.262 54.000 0.175 0.000 0.828 182 D CB -0.144 40.736 40.800 0.133 0.000 1.008 182 D HN 0.760 nan 8.370 nan 0.000 0.493 183 G N 0.821 109.698 108.800 0.129 0.000 2.642 183 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.231 183 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.231 183 G C -0.353 174.562 174.900 0.026 0.000 1.338 183 G CA -0.471 44.673 45.100 0.073 0.000 0.883 183 G HN 0.540 nan 8.290 nan 0.000 0.570 184 K N 0.929 121.333 120.400 0.007 0.000 2.484 184 K HA 0.279 4.599 4.320 -0.000 0.000 0.280 184 K C 0.676 177.271 176.600 -0.009 0.000 1.013 184 K CA 0.858 57.135 56.287 -0.017 0.000 1.029 184 K CB -0.126 32.366 32.500 -0.014 0.000 0.902 184 K HN 0.720 nan 8.250 nan 0.000 0.481 185 D N 1.274 121.662 120.400 -0.020 0.000 5.377 185 D HA -0.232 4.407 4.640 -0.000 0.000 0.315 185 D C 0.634 176.912 176.300 -0.037 0.000 2.498 185 D CA 1.584 55.580 54.000 -0.007 0.000 1.245 185 D CB -0.830 39.999 40.800 0.048 0.000 1.150 185 D HN 0.932 nan 8.370 nan 0.000 1.307 186 G N -0.781 108.002 108.800 -0.029 0.000 2.596 186 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.258 186 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.258 186 G C -0.240 174.634 174.900 -0.043 0.000 1.207 186 G CA 0.280 45.374 45.100 -0.011 0.000 0.954 186 G HN 1.032 nan 8.290 nan 0.000 0.551 187 L N 2.270 123.500 121.223 0.011 0.000 2.410 187 L HA 0.594 4.934 4.340 -0.000 0.000 0.273 187 L C 1.548 178.381 176.870 -0.062 0.000 1.144 187 L CA 0.366 55.228 54.840 0.036 0.000 0.863 187 L CB 0.749 42.914 42.059 0.177 0.000 1.140 187 L HN 0.522 nan 8.230 nan 0.000 0.463 188 L N 4.953 126.093 121.223 -0.138 0.000 2.249 188 L HA 0.445 4.785 4.340 -0.000 0.000 0.207 188 L C 0.801 177.587 176.870 -0.140 0.000 1.090 188 L CA 0.587 55.293 54.840 -0.224 0.000 0.802 188 L CB -0.395 41.469 42.059 -0.324 0.000 0.947 188 L HN 0.816 nan 8.230 nan 0.000 0.453 189 A N -1.022 121.744 122.820 -0.091 0.000 2.483 189 A HA 0.586 4.906 4.320 -0.000 0.000 0.294 189 A C -1.580 175.994 177.584 -0.016 0.000 1.077 189 A CA -0.568 51.359 52.037 -0.183 0.000 0.633 189 A CB 0.948 19.715 19.000 -0.389 0.000 1.318 189 A HN 0.352 nan 8.150 nan 0.000 0.455 190 H N -1.611 117.419 119.070 -0.067 0.000 3.094 190 H HA 0.813 5.369 4.556 -0.000 0.000 0.346 190 H C -0.754 174.314 175.328 -0.432 0.000 1.238 190 H CA -0.482 55.435 56.048 -0.220 0.000 1.209 190 H CB 1.372 30.990 29.762 -0.240 0.000 1.911 190 H HN 1.636 nan 8.280 nan 0.000 0.540 191 A N 1.950 124.577 122.820 -0.321 0.000 2.485 191 A HA 0.733 5.053 4.320 -0.000 0.000 0.292 191 A C -1.816 175.370 177.584 -0.662 0.000 1.147 191 A CA -0.789 51.034 52.037 -0.355 0.000 0.750 191 A CB 1.591 20.545 19.000 -0.077 0.000 1.331 191 A HN 0.419 nan 8.150 nan 0.000 0.419 192 F N -0.036 119.793 119.950 -0.202 0.000 2.522 192 F HA 0.575 5.102 4.527 -0.000 0.000 0.324 192 F C -2.263 173.443 175.800 -0.155 0.000 1.077 192 F CA -2.217 55.648 58.000 -0.226 0.000 0.944 192 F CB 1.831 40.694 39.000 -0.229 0.000 1.175 192 F HN 0.240 nan 8.300 nan 0.000 0.468 193 P HA 0.137 nan 4.420 nan 0.000 0.270 193 P C -2.592 174.563 177.300 -0.241 0.000 1.223 193 P CA -1.005 62.017 63.100 -0.131 0.000 0.785 193 P CB -0.013 31.593 31.700 -0.155 0.000 0.923 194 P HA 0.189 nan 4.420 nan 0.000 0.266 194 P C 0.324 177.141 177.300 -0.805 0.000 1.186 194 P CA 1.242 63.611 63.100 -1.218 0.000 0.767 194 P CB 0.095 30.865 31.700 -1.549 0.000 0.820 195 G N 2.024 110.345 108.800 -0.798 0.000 2.356 195 G HA2 0.255 4.215 3.960 -0.000 0.000 0.288 195 G HA3 0.255 4.215 3.960 -0.000 0.000 0.288 195 G C -3.341 171.574 174.900 0.024 0.000 1.302 195 G CA -0.778 44.160 45.100 -0.269 0.000 0.887 195 G HN 0.399 nan 8.290 nan 0.000 0.521 196 P HA 0.581 nan 4.420 nan 0.000 0.281 196 P C 1.023 178.346 177.300 0.039 0.000 1.264 196 P CA 1.221 64.368 63.100 0.078 0.000 0.824 196 P CB 1.412 33.136 31.700 0.040 0.000 1.092 197 G N 1.299 110.128 108.800 0.049 0.000 2.550 197 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.277 197 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.277 197 G C 0.909 175.805 174.900 -0.007 0.000 1.190 197 G CA 0.237 45.345 45.100 0.014 0.000 0.971 197 G HN 0.566 nan 8.290 nan 0.000 0.559 198 I N 1.174 121.679 120.570 -0.110 0.000 2.700 198 I HA -0.017 4.153 4.170 -0.000 0.000 0.261 198 I C 1.354 177.281 176.117 -0.317 0.000 1.219 198 I CA 1.170 62.322 61.300 -0.248 0.000 1.463 198 I CB -0.242 37.471 38.000 -0.478 0.000 1.092 198 I HN 0.492 nan 8.210 nan 0.000 0.452 199 Q N 0.575 120.270 119.800 -0.175 0.000 2.300 199 Q HA 0.221 4.561 4.340 -0.000 0.000 0.280 199 Q C 0.922 176.995 176.000 0.122 0.000 1.033 199 Q CA 1.287 57.053 55.803 -0.061 0.000 0.903 199 Q CB 0.589 29.283 28.738 -0.073 0.000 1.195 199 Q HN 0.507 nan 8.270 nan 0.000 0.386 200 G N 2.692 111.607 108.800 0.192 0.000 2.199 200 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 200 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 200 G C -0.229 174.867 174.900 0.326 0.000 0.982 200 G CA 0.063 45.383 45.100 0.367 0.000 0.632 200 G HN 0.606 nan 8.290 nan 0.000 0.529 201 D N 0.676 121.228 120.400 0.253 0.000 2.354 201 D HA 0.671 5.311 4.640 -0.000 0.000 0.247 201 D C 0.479 176.855 176.300 0.126 0.000 1.138 201 D CA 0.951 55.072 54.000 0.202 0.000 0.958 201 D CB 1.409 42.304 40.800 0.158 0.000 1.144 201 D HN 0.920 nan 8.370 nan 0.000 0.458 202 A N 1.259 124.122 122.820 0.071 0.000 2.353 202 A HA 0.511 4.831 4.320 -0.000 0.000 0.299 202 A C -1.232 176.303 177.584 -0.082 0.000 1.089 202 A CA -0.638 51.343 52.037 -0.093 0.000 0.736 202 A CB 0.613 19.630 19.000 0.028 0.000 1.195 202 A HN 0.663 nan 8.150 nan 0.000 0.447 203 H N 0.863 119.765 119.070 -0.281 0.000 2.495 203 H HA 0.605 5.161 4.556 -0.000 0.000 0.348 203 H C -1.539 173.427 175.328 -0.603 0.000 1.113 203 H CA -0.587 55.308 56.048 -0.256 0.000 1.195 203 H CB 1.918 31.710 29.762 0.050 0.000 1.521 203 H HN 0.565 nan 8.280 nan 0.000 0.509 204 F N 0.897 120.689 119.950 -0.263 0.000 2.482 204 F HA 0.106 4.633 4.527 -0.000 0.000 0.331 204 F C 0.339 175.830 175.800 -0.514 0.000 1.115 204 F CA -1.044 56.676 58.000 -0.466 0.000 0.955 204 F CB 1.257 39.765 39.000 -0.821 0.000 1.136 204 F HN 0.511 nan 8.300 nan 0.000 0.452 205 D N 2.284 122.243 120.400 -0.735 0.000 2.346 205 D HA -0.029 4.611 4.640 -0.000 0.000 0.260 205 D C 0.338 176.706 176.300 0.112 0.000 1.252 205 D CA 0.345 53.837 54.000 -0.846 0.000 0.895 205 D CB 0.612 40.793 40.800 -1.031 0.000 1.097 205 D HN 0.512 nan 8.370 nan 0.000 0.489 206 D N 2.463 122.995 120.400 0.219 0.000 2.323 206 D HA -0.026 4.614 4.640 -0.000 0.000 0.239 206 D C 0.449 176.846 176.300 0.161 0.000 1.129 206 D CA 0.060 54.290 54.000 0.383 0.000 0.865 206 D CB 0.292 41.300 40.800 0.345 0.000 0.913 206 D HN 0.303 nan 8.370 nan 0.000 0.517 207 D N -0.223 120.208 120.400 0.051 0.000 2.350 207 D HA 0.002 4.642 4.640 -0.000 0.000 0.213 207 D C 0.245 176.495 176.300 -0.084 0.000 1.031 207 D CA 0.313 54.315 54.000 0.004 0.000 0.861 207 D CB 0.442 41.252 40.800 0.018 0.000 0.926 207 D HN 0.271 nan 8.370 nan 0.000 0.520 208 E N 0.539 120.621 120.200 -0.196 0.000 2.318 208 E HA 0.167 4.517 4.350 -0.000 0.000 0.265 208 E C -0.089 176.199 176.600 -0.521 0.000 1.069 208 E CA -0.856 55.294 56.400 -0.417 0.000 0.893 208 E CB 1.772 30.983 29.700 -0.815 0.000 1.076 208 E HN -0.027 nan 8.360 nan 0.000 0.414 209 L N 2.657 123.623 121.223 -0.429 0.000 2.295 209 L HA 0.244 4.583 4.340 -0.000 0.000 0.288 209 L C -1.275 175.357 176.870 -0.396 0.000 1.079 209 L CA -0.214 54.436 54.840 -0.316 0.000 0.830 209 L CB -0.063 41.864 42.059 -0.219 0.000 1.200 209 L HN 0.369 nan 8.230 nan 0.000 0.438 210 W N 4.711 126.027 121.300 0.028 0.000 2.365 210 W HA 0.635 5.295 4.660 -0.000 0.000 0.316 210 W C 0.725 177.241 176.519 -0.005 0.000 1.164 210 W CA -0.060 57.305 57.345 0.034 0.000 1.204 210 W CB 1.567 31.050 29.460 0.038 0.000 1.213 210 W HN 0.662 nan 8.180 nan 0.000 0.539 211 S N 1.738 117.598 115.700 0.266 0.000 2.929 211 S HA 0.792 5.262 4.470 -0.000 0.000 0.311 211 S C -1.687 173.012 174.600 0.166 0.000 1.213 211 S CA -0.633 57.647 58.200 0.134 0.000 0.908 211 S CB 0.399 63.618 63.200 0.030 0.000 1.287 211 S HN 0.359 nan 8.310 nan 0.000 0.594 212 L N 0.754 122.041 121.223 0.107 0.000 2.466 212 L HA 0.677 5.017 4.340 -0.000 0.000 0.258 212 L C 0.494 177.426 176.870 0.104 0.000 0.973 212 L CA -0.088 54.838 54.840 0.144 0.000 0.826 212 L CB 1.695 43.805 42.059 0.086 0.000 1.372 212 L HN 1.128 nan 8.230 nan 0.000 0.409 213 G N 1.808 110.739 108.800 0.218 0.000 2.598 213 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 213 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 213 G C -0.535 174.164 174.900 -0.335 0.000 1.302 213 G CA -0.411 44.784 45.100 0.158 0.000 0.903 213 G HN 0.577 nan 8.290 nan 0.000 0.575 214 K N 0.702 120.880 120.400 -0.369 0.000 2.219 214 K HA 0.551 4.871 4.320 -0.000 0.000 0.258 214 K C 0.739 177.131 176.600 -0.347 0.000 1.008 214 K CA 0.744 56.688 56.287 -0.571 0.000 0.928 214 K CB 0.748 33.093 32.500 -0.257 0.000 0.983 214 K HN 2.163 nan 8.250 nan 0.000 0.484 392 G N 0.018 108.600 108.800 -0.363 0.000 2.712 392 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.683 392 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.683 392 G C -1.731 172.861 174.900 -0.514 0.000 1.320 392 G CA -0.401 44.448 45.100 -0.418 0.000 0.847 392 G HN 0.652 nan 8.290 nan 0.000 0.553 393 Y N -0.130 120.015 120.300 -0.258 0.000 2.420 393 Y HA 0.665 5.215 4.550 -0.000 0.000 0.334 393 Y C 1.016 177.000 175.900 0.140 0.000 1.094 393 Y CA -0.076 57.883 58.100 -0.235 0.000 1.126 393 Y CB 2.237 40.317 38.460 -0.633 0.000 1.217 393 Y HN 0.700 nan 8.280 nan 0.000 0.462 394 S N 3.063 119.057 115.700 0.490 0.000 2.443 394 S HA 0.044 4.514 4.470 -0.000 0.000 0.284 394 S C 1.041 175.940 174.600 0.498 0.000 1.206 394 S CA -0.567 57.939 58.200 0.510 0.000 1.074 394 S CB -0.045 63.528 63.200 0.621 0.000 0.963 394 S HN 0.711 nan 8.310 nan 0.000 0.501 395 L N 7.331 128.797 121.223 0.405 0.000 2.083 395 L HA 0.046 4.386 4.340 -0.000 0.000 0.209 395 L C 1.704 178.588 176.870 0.024 0.000 1.083 395 L CA 1.954 56.838 54.840 0.074 0.000 0.752 395 L CB -1.008 40.956 42.059 -0.159 0.000 0.899 395 L HN 0.838 nan 8.230 nan 0.000 0.433 396 F N -0.153 119.790 119.950 -0.011 0.000 2.046 396 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 396 F C 2.069 177.874 175.800 0.007 0.000 1.123 396 F CA 2.067 60.050 58.000 -0.028 0.000 1.199 396 F CB -0.607 38.399 39.000 0.010 0.000 0.972 396 F HN 0.051 nan 8.300 nan 0.000 0.474 397 L N -0.451 120.698 121.223 -0.122 0.000 2.046 397 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 397 L C 2.380 179.220 176.870 -0.050 0.000 1.077 397 L CA 1.148 55.863 54.840 -0.208 0.000 0.747 397 L CB -0.855 41.267 42.059 0.105 0.000 0.896 397 L HN 0.066 nan 8.230 nan 0.000 0.432 398 V N -0.021 119.972 119.914 0.132 0.000 2.515 398 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 398 V C 2.715 178.839 176.094 0.050 0.000 1.058 398 V CA 1.606 64.008 62.300 0.170 0.000 1.064 398 V CB -0.797 31.209 31.823 0.305 0.000 0.675 398 V HN 0.457 nan 8.190 nan 0.000 0.461 399 A N 0.223 122.972 122.820 -0.119 0.000 1.898 399 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 399 A C 2.444 179.516 177.584 -0.854 0.000 1.181 399 A CA 1.924 53.662 52.037 -0.498 0.000 0.620 399 A CB -0.755 17.951 19.000 -0.488 0.000 0.819 399 A HN 0.550 nan 8.150 nan 0.000 0.442 400 A N -0.990 121.530 122.820 -0.500 0.000 1.933 400 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 400 A C 2.006 179.629 177.584 0.066 0.000 1.175 400 A CA 2.154 54.045 52.037 -0.243 0.000 0.628 400 A CB -0.832 17.906 19.000 -0.437 0.000 0.814 400 A HN 0.791 nan 8.150 nan 0.000 0.444 401 H N -0.443 118.573 119.070 -0.091 0.000 2.326 401 H HA -0.064 4.492 4.556 -0.000 0.000 0.301 401 H C 1.988 177.261 175.328 -0.093 0.000 1.081 401 H CA 1.771 57.805 56.048 -0.022 0.000 1.334 401 H CB 0.085 29.847 29.762 -0.001 0.000 1.385 401 H HN 0.341 nan 8.280 nan 0.000 0.504 402 E N 0.244 120.424 120.200 -0.034 0.000 2.077 402 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 402 E C 2.000 178.618 176.600 0.029 0.000 0.989 402 E CA 0.730 57.097 56.400 -0.056 0.000 0.800 402 E CB -0.473 29.089 29.700 -0.230 0.000 0.746 402 E HN 0.508 nan 8.360 nan 0.000 0.452 403 F N 0.580 120.481 119.950 -0.082 0.000 2.451 403 F HA 0.043 4.569 4.527 -0.000 0.000 0.299 403 F C 2.320 177.943 175.800 -0.295 0.000 1.101 403 F CA 0.742 58.657 58.000 -0.142 0.000 1.436 403 F CB -1.348 37.511 39.000 -0.235 0.000 1.074 403 F HN 0.053 nan 8.300 nan 0.000 0.553 404 G N -0.727 107.976 108.800 -0.162 0.000 2.402 404 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 404 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 404 G C 1.633 176.307 174.900 -0.377 0.000 1.162 404 G CA 0.628 45.423 45.100 -0.508 0.000 0.777 404 G HN 0.306 nan 8.290 nan 0.000 0.539 405 H N 0.963 119.905 119.070 -0.213 0.000 2.326 405 H HA 0.040 4.596 4.556 -0.000 0.000 0.301 405 H C 2.964 178.226 175.328 -0.110 0.000 1.081 405 H CA 1.170 57.102 56.048 -0.192 0.000 1.334 405 H CB -0.740 28.893 29.762 -0.215 0.000 1.385 405 H HN 0.349 nan 8.280 nan 0.000 0.504 406 A N 0.854 123.746 122.820 0.120 0.000 2.139 406 A HA -0.103 4.217 4.320 -0.000 0.000 0.221 406 A C 2.343 180.075 177.584 0.247 0.000 1.159 406 A CA 1.048 53.201 52.037 0.193 0.000 0.662 406 A CB -0.691 18.477 19.000 0.281 0.000 0.796 406 A HN 0.332 nan 8.150 nan 0.000 0.463 407 L N -2.506 118.782 121.223 0.109 0.000 2.640 407 L HA 0.296 4.636 4.340 -0.000 0.000 0.230 407 L C 1.622 178.539 176.870 0.077 0.000 1.123 407 L CA 0.556 55.497 54.840 0.168 0.000 0.900 407 L CB 0.213 42.263 42.059 -0.016 0.000 1.146 407 L HN 0.542 nan 8.230 nan 0.000 0.484 408 G N 0.007 108.782 108.800 -0.041 0.000 2.255 408 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.196 408 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.196 408 G C 0.216 175.082 174.900 -0.056 0.000 0.998 408 G CA -0.587 44.468 45.100 -0.075 0.000 0.656 408 G HN 0.089 nan 8.290 nan 0.000 0.490 409 L N 1.688 122.867 121.223 -0.074 0.000 2.426 409 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 409 L C 0.196 177.058 176.870 -0.014 0.000 1.169 409 L CA -0.279 54.519 54.840 -0.069 0.000 0.836 409 L CB 0.437 42.409 42.059 -0.146 0.000 1.112 409 L HN 0.108 nan 8.230 nan 0.000 0.465 410 D N -0.413 119.985 120.400 -0.004 0.000 2.487 410 D HA 0.282 4.922 4.640 -0.000 0.000 0.262 410 D C -0.236 176.100 176.300 0.061 0.000 1.130 410 D CA -0.503 53.501 54.000 0.006 0.000 1.038 410 D CB 0.575 41.364 40.800 -0.019 0.000 1.142 410 D HN 0.419 nan 8.370 nan 0.000 0.575 411 H N -0.546 118.591 119.070 0.111 0.000 2.790 411 H HA 0.191 4.747 4.556 -0.000 0.000 0.358 411 H C 0.338 175.695 175.328 0.049 0.000 1.103 411 H CA 0.135 56.234 56.048 0.085 0.000 1.426 411 H CB 0.833 30.633 29.762 0.063 0.000 1.424 411 H HN 0.015 nan 8.280 nan 0.000 0.599 412 S N 0.340 116.166 115.700 0.210 0.000 2.654 412 S HA 0.130 4.599 4.470 -0.000 0.000 0.283 412 S C 0.988 175.684 174.600 0.160 0.000 1.180 412 S CA -0.335 57.955 58.200 0.151 0.000 1.021 412 S CB 0.934 64.221 63.200 0.145 0.000 1.018 412 S HN 0.734 nan 8.310 nan 0.000 0.532 413 S N 1.346 117.130 115.700 0.140 0.000 2.524 413 S HA 0.195 4.665 4.470 -0.000 0.000 0.215 413 S C 0.098 174.811 174.600 0.188 0.000 0.986 413 S CA -0.291 58.010 58.200 0.169 0.000 0.911 413 S CB -0.107 63.147 63.200 0.089 0.000 0.805 413 S HN 0.453 nan 8.310 nan 0.000 0.501 414 V N 4.358 124.327 119.914 0.092 0.000 2.387 414 V HA 0.224 4.344 4.120 -0.000 0.000 0.260 414 V C -1.536 174.439 176.094 -0.198 0.000 1.054 414 V CA -1.429 60.816 62.300 -0.090 0.000 0.967 414 V CB 0.589 32.263 31.823 -0.248 0.000 1.036 414 V HN 0.176 nan 8.190 nan 0.000 0.481 415 P HA -0.191 nan 4.420 nan 0.000 0.219 415 P C 1.112 178.000 177.300 -0.687 0.000 1.144 415 P CA 1.163 63.573 63.100 -1.150 0.000 0.806 415 P CB 0.212 31.470 31.700 -0.736 0.000 0.771 416 E N -1.664 118.309 120.200 -0.377 0.000 2.465 416 E HA 0.275 4.625 4.350 -0.000 0.000 0.195 416 E C 0.325 176.841 176.600 -0.139 0.000 1.028 416 E CA -0.256 56.015 56.400 -0.215 0.000 0.899 416 E CB 0.035 29.672 29.700 -0.105 0.000 1.032 416 E HN 0.015 nan 8.360 nan 0.000 0.468 417 A N 1.460 124.176 122.820 -0.173 0.000 2.316 417 A HA 0.303 4.623 4.320 -0.000 0.000 0.284 417 A C 0.914 178.547 177.584 0.083 0.000 1.115 417 A CA -0.603 51.407 52.037 -0.046 0.000 0.812 417 A CB 0.645 19.605 19.000 -0.066 0.000 1.064 417 A HN 0.216 nan 8.150 nan 0.000 0.489 418 L N 1.919 123.205 121.223 0.106 0.000 2.127 418 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 418 L C 1.701 178.759 176.870 0.314 0.000 1.089 418 L CA 1.956 56.877 54.840 0.135 0.000 0.757 418 L CB -0.396 41.699 42.059 0.059 0.000 0.899 418 L HN 0.666 nan 8.230 nan 0.000 0.434 419 M N -1.255 118.507 119.600 0.269 0.000 2.659 419 M HA 0.002 4.482 4.480 -0.000 0.000 0.243 419 M C 0.003 176.542 176.300 0.398 0.000 1.111 419 M CA -0.219 55.250 55.300 0.282 0.000 1.070 419 M CB -1.540 31.132 32.600 0.121 0.000 1.525 419 M HN 0.175 nan 8.290 nan 0.000 0.517 420 Y N 4.113 124.503 120.300 0.149 0.000 2.712 420 Y HA 0.036 4.586 4.550 -0.000 0.000 0.333 420 Y C -1.146 174.717 175.900 -0.062 0.000 1.225 420 Y CA -1.322 56.788 58.100 0.016 0.000 1.499 420 Y CB 0.501 38.934 38.460 -0.044 0.000 1.288 420 Y HN 0.106 nan 8.280 nan 0.000 0.575 421 P HA -0.148 nan 4.420 nan 0.000 0.231 421 P C -0.453 176.566 177.300 -0.468 0.000 1.158 421 P CA 1.430 64.014 63.100 -0.860 0.000 0.763 421 P CB 0.156 31.221 31.700 -1.058 0.000 0.805 422 M N -1.165 118.247 119.600 -0.312 0.000 2.528 422 M HA 0.293 4.773 4.480 -0.000 0.000 0.321 422 M C -0.373 175.968 176.300 0.070 0.000 1.153 422 M CA -1.245 54.026 55.300 -0.048 0.000 0.951 422 M CB 2.066 34.704 32.600 0.063 0.000 1.705 422 M HN -0.271 nan 8.290 nan 0.000 0.451 423 Y N 1.494 121.782 120.300 -0.021 0.000 2.411 423 Y HA 0.547 5.097 4.550 -0.000 0.000 0.333 423 Y C -0.180 175.779 175.900 0.099 0.000 1.186 423 Y CA 0.350 58.464 58.100 0.024 0.000 1.381 423 Y CB 0.524 39.009 38.460 0.040 0.000 1.273 423 Y HN 0.735 nan 8.280 nan 0.000 0.546 424 R N 6.006 126.015 120.500 -0.818 0.000 2.542 424 R HA 0.348 4.688 4.340 -0.000 0.000 0.284 424 R C -1.901 174.021 176.300 -0.630 0.000 1.167 424 R CA -0.655 55.111 56.100 -0.556 0.000 1.000 424 R CB -0.227 29.937 30.300 -0.226 0.000 1.229 424 R HN 0.826 nan 8.270 nan 0.000 0.416 425 F N 1.969 121.586 119.950 -0.555 0.000 2.506 425 F HA 0.672 5.199 4.527 -0.000 0.000 0.351 425 F C 0.723 176.449 175.800 -0.122 0.000 1.136 425 F CA 1.303 59.158 58.000 -0.242 0.000 1.298 425 F CB 1.581 40.566 39.000 -0.026 0.000 1.145 425 F HN 0.721 nan 8.300 nan 0.000 0.593 426 T N 4.413 118.209 114.554 -1.264 0.000 2.889 426 T HA 0.324 4.674 4.350 -0.000 0.000 0.315 426 T C -1.191 172.974 174.700 -0.892 0.000 1.291 426 T CA -0.715 60.910 62.100 -0.791 0.000 1.028 426 T CB 1.142 69.784 68.868 -0.377 0.000 1.235 426 T HN 0.776 nan 8.240 nan 0.000 0.491 427 E N 0.772 120.731 120.200 -0.401 0.000 2.239 427 E HA 0.652 5.002 4.350 -0.000 0.000 0.261 427 E C 0.462 176.993 176.600 -0.114 0.000 1.016 427 E CA -0.365 55.925 56.400 -0.183 0.000 0.882 427 E CB 1.432 31.126 29.700 -0.010 0.000 1.190 427 E HN 1.179 nan 8.360 nan 0.000 0.415 428 G N 1.567 110.334 108.800 -0.055 0.000 2.782 428 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.228 428 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.228 428 G C -2.410 172.468 174.900 -0.037 0.000 1.372 428 G CA -0.898 44.177 45.100 -0.040 0.000 0.862 428 G HN 0.490 nan 8.290 nan 0.000 0.547 429 P HA 0.161 nan 4.420 nan 0.000 0.260 429 P C -1.857 175.406 177.300 -0.063 0.000 1.185 429 P CA -0.462 62.615 63.100 -0.038 0.000 0.763 429 P CB 0.529 32.199 31.700 -0.048 0.000 0.776 430 P HA 0.014 nan 4.420 nan 0.000 0.217 430 P C 0.546 177.767 177.300 -0.131 0.000 1.154 430 P CA 0.858 63.883 63.100 -0.124 0.000 0.841 430 P CB 0.148 31.735 31.700 -0.190 0.000 0.788 431 L N 0.498 121.617 121.223 -0.174 0.000 2.418 431 L HA 0.079 4.419 4.340 -0.000 0.000 0.274 431 L C 1.017 177.860 176.870 -0.044 0.000 1.135 431 L CA -0.223 54.522 54.840 -0.159 0.000 0.870 431 L CB -0.197 41.705 42.059 -0.261 0.000 1.154 431 L HN 0.229 nan 8.230 nan 0.000 0.462 432 H N 4.396 123.432 119.070 -0.058 0.000 2.505 432 H HA 0.135 4.691 4.556 -0.000 0.000 0.351 432 H C 0.504 175.833 175.328 0.001 0.000 1.151 432 H CA -0.285 55.747 56.048 -0.026 0.000 1.339 432 H CB 1.376 31.131 29.762 -0.011 0.000 1.483 432 H HN 0.564 nan 8.280 nan 0.000 0.558 433 K N 1.762 121.946 120.400 -0.360 0.000 2.362 433 K HA -0.194 4.126 4.320 -0.000 0.000 0.202 433 K C 1.148 177.853 176.600 0.176 0.000 1.045 433 K CA 1.785 58.023 56.287 -0.082 0.000 0.936 433 K CB 0.096 32.489 32.500 -0.179 0.000 0.747 433 K HN 0.580 nan 8.250 nan 0.000 0.467 434 D N 1.090 121.791 120.400 0.501 0.000 2.162 434 D HA -0.128 4.512 4.640 -0.000 0.000 0.203 434 D C 1.412 177.841 176.300 0.216 0.000 0.967 434 D CA 1.033 55.208 54.000 0.292 0.000 0.840 434 D CB 0.223 41.130 40.800 0.178 0.000 0.972 434 D HN 0.055 nan 8.370 nan 0.000 0.482 435 D N -0.119 120.426 120.400 0.242 0.000 2.117 435 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 435 D C 2.257 178.734 176.300 0.297 0.000 0.982 435 D CA 0.698 54.857 54.000 0.265 0.000 0.828 435 D CB -0.054 40.884 40.800 0.230 0.000 0.967 435 D HN 0.193 nan 8.370 nan 0.000 0.464 436 V N 1.950 121.987 119.914 0.206 0.000 2.515 436 V HA -0.185 3.934 4.120 -0.000 0.000 0.250 436 V C 2.092 178.301 176.094 0.192 0.000 1.058 436 V CA 1.215 63.631 62.300 0.193 0.000 1.064 436 V CB -0.433 31.452 31.823 0.104 0.000 0.675 436 V HN 0.130 nan 8.190 nan 0.000 0.461 437 N N 1.182 119.980 118.700 0.163 0.000 2.080 437 N HA -0.094 4.646 4.740 -0.000 0.000 0.189 437 N C 2.016 177.626 175.510 0.166 0.000 1.036 437 N CA 1.720 54.856 53.050 0.142 0.000 0.846 437 N CB -0.809 37.742 38.487 0.106 0.000 1.015 437 N HN 0.485 nan 8.380 nan 0.000 0.423 438 G N 1.191 110.087 108.800 0.161 0.000 2.440 438 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 438 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 438 G C 1.584 176.602 174.900 0.196 0.000 1.154 438 G CA 0.532 45.723 45.100 0.152 0.000 0.767 438 G HN 0.272 nan 8.290 nan 0.000 0.552 439 I N -0.125 120.589 120.570 0.240 0.000 2.439 439 I HA 0.137 4.306 4.170 -0.000 0.000 0.251 439 I C 2.598 178.880 176.117 0.275 0.000 1.139 439 I CA 0.720 62.183 61.300 0.271 0.000 1.438 439 I CB -0.052 38.171 38.000 0.371 0.000 1.085 439 I HN -0.038 nan 8.210 nan 0.000 0.427 440 R N -0.841 119.800 120.500 0.235 0.000 2.148 440 R HA -0.170 4.169 4.340 -0.000 0.000 0.227 440 R C 2.217 178.611 176.300 0.157 0.000 1.103 440 R CA 1.247 57.459 56.100 0.187 0.000 0.983 440 R CB -0.611 29.784 30.300 0.159 0.000 0.874 440 R HN 0.525 nan 8.270 nan 0.000 0.451 441 H N -0.613 118.496 119.070 0.065 0.000 2.428 441 H HA 0.073 4.629 4.556 -0.000 0.000 0.296 441 H C 1.430 176.734 175.328 -0.040 0.000 1.062 441 H CA 1.552 57.611 56.048 0.018 0.000 1.350 441 H CB 0.150 29.921 29.762 0.015 0.000 1.403 441 H HN 0.122 nan 8.280 nan 0.000 0.533 442 L N -1.122 120.038 121.223 -0.104 0.000 2.127 442 L HA 0.058 4.398 4.340 -0.000 0.000 0.203 442 L C 0.256 176.787 176.870 -0.566 0.000 1.080 442 L CA 0.326 54.928 54.840 -0.396 0.000 0.768 442 L CB -0.037 41.743 42.059 -0.465 0.000 0.924 442 L HN 0.189 nan 8.230 nan 0.000 0.444 443 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 443 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 443 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 443 Y CB 0.000 38.404 38.460 -0.093 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758