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 3f16_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDDHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 106 G C 0.000 174.817 174.900 -0.138 0.000 0.946 106 G CA 0.000 45.034 45.100 -0.111 0.000 0.502 107 P HA 0.538 nan 4.420 nan 0.000 0.271 107 P C -0.393 176.756 177.300 -0.250 0.000 1.216 107 P CA -0.087 62.892 63.100 -0.201 0.000 0.776 107 P CB 1.391 32.955 31.700 -0.226 0.000 0.881 108 V N -1.702 118.059 119.914 -0.256 0.000 3.040 108 V HA 0.539 4.673 4.120 0.023 0.000 0.312 108 V C -0.789 175.205 176.094 -0.167 0.000 1.115 108 V CA -1.472 60.684 62.300 -0.239 0.000 0.998 108 V CB 1.390 33.008 31.823 -0.340 0.000 1.042 108 V HN 0.514 nan 8.190 nan 0.000 0.433 109 W N 1.256 122.689 121.300 0.222 0.000 2.210 109 W HA 0.527 5.201 4.660 0.023 0.000 0.330 109 W C 1.213 177.814 176.519 0.136 0.000 1.334 109 W CA -0.375 57.077 57.345 0.179 0.000 1.227 109 W CB 0.502 30.079 29.460 0.194 0.000 1.178 109 W HN 0.508 nan 8.180 nan 0.000 0.560 110 R N 2.696 123.364 120.500 0.280 0.000 2.586 110 R HA 0.111 4.464 4.340 0.023 0.000 0.306 110 R C -0.182 176.132 176.300 0.024 0.000 1.079 110 R CA -0.139 56.026 56.100 0.109 0.000 1.083 110 R CB -0.157 30.179 30.300 0.059 0.000 1.306 110 R HN 0.442 nan 8.270 nan 0.000 0.567 111 K N -1.630 118.785 120.400 0.025 0.000 2.556 111 K HA 0.307 4.641 4.320 0.023 0.000 0.274 111 K C -0.340 176.153 176.600 -0.179 0.000 0.966 111 K CA -0.977 55.238 56.287 -0.120 0.000 0.865 111 K CB 1.225 33.733 32.500 0.014 0.000 1.444 111 K HN -0.156 nan 8.250 nan 0.000 0.433 112 H N -0.017 119.029 119.070 -0.040 0.000 2.553 112 H HA 0.107 4.677 4.556 0.022 0.000 0.276 112 H C -0.238 174.848 175.328 -0.404 0.000 0.979 112 H CA 0.535 56.441 56.048 -0.237 0.000 1.268 112 H CB 0.124 29.692 29.762 -0.323 0.000 1.450 112 H HN 0.434 nan 8.280 nan 0.000 0.527 113 Y N 1.670 121.931 120.300 -0.066 0.000 2.425 113 Y HA 0.236 4.800 4.550 0.023 0.000 0.347 113 Y C 0.247 176.017 175.900 -0.216 0.000 0.976 113 Y CA -0.420 57.593 58.100 -0.144 0.000 1.190 113 Y CB 0.833 39.241 38.460 -0.086 0.000 1.136 113 Y HN -0.089 nan 8.280 nan 0.000 0.517 114 I N 3.418 123.872 120.570 -0.193 0.000 2.474 114 I HA 0.314 4.498 4.170 0.023 0.000 0.294 114 I C 0.172 176.227 176.117 -0.104 0.000 1.005 114 I CA -0.796 60.347 61.300 -0.262 0.000 1.113 114 I CB 1.785 39.552 38.000 -0.389 0.000 1.289 114 I HN 0.512 nan 8.210 nan 0.000 0.436 115 T N 3.401 117.886 114.554 -0.116 0.000 2.895 115 T HA 0.753 5.117 4.350 0.023 0.000 0.283 115 T C -0.702 173.997 174.700 -0.002 0.000 1.014 115 T CA -0.563 61.492 62.100 -0.075 0.000 1.037 115 T CB 1.780 70.592 68.868 -0.093 0.000 1.006 115 T HN 0.504 nan 8.240 nan 0.000 0.468 116 Y N -0.215 119.994 120.300 -0.151 0.000 2.576 116 Y HA 0.842 5.407 4.550 0.025 0.000 0.346 116 Y C -0.581 175.300 175.900 -0.032 0.000 1.018 116 Y CA -1.587 56.458 58.100 -0.091 0.000 1.050 116 Y CB 1.786 40.145 38.460 -0.169 0.000 1.280 116 Y HN 0.965 nan 8.280 nan 0.000 0.474 117 R N 2.825 123.408 120.500 0.138 0.000 2.621 117 R HA 0.616 4.969 4.340 0.023 0.000 0.284 117 R C -1.988 174.396 176.300 0.140 0.000 0.998 117 R CA -0.768 55.364 56.100 0.052 0.000 0.895 117 R CB 1.625 31.942 30.300 0.029 0.000 1.195 117 R HN 0.952 nan 8.270 nan 0.000 0.450 118 I N 4.519 125.139 120.570 0.083 0.000 2.291 118 I HA 0.057 4.241 4.170 0.023 0.000 0.292 118 I C 1.041 177.133 176.117 -0.042 0.000 1.064 118 I CA -0.274 61.015 61.300 -0.019 0.000 1.269 118 I CB 1.212 39.094 38.000 -0.196 0.000 1.418 118 I HN 0.775 nan 8.210 nan 0.000 0.485 119 N N 5.625 124.328 118.700 0.005 0.000 2.120 119 N HA -0.151 4.603 4.740 0.023 0.000 0.188 119 N C 0.143 175.681 175.510 0.047 0.000 1.024 119 N CA 1.311 54.386 53.050 0.042 0.000 0.852 119 N CB 0.277 38.803 38.487 0.064 0.000 1.003 119 N HN 0.799 nan 8.380 nan 0.000 0.424 120 N N -2.386 116.322 118.700 0.014 0.000 2.961 120 N HA 0.056 4.810 4.740 0.023 0.000 0.245 120 N C -1.925 173.583 175.510 -0.003 0.000 1.404 120 N CA -0.584 52.516 53.050 0.084 0.000 0.880 120 N CB 0.437 39.005 38.487 0.136 0.000 1.461 120 N HN -0.033 nan 8.380 nan 0.000 0.510 121 Y N -0.174 120.157 120.300 0.051 0.000 2.364 121 Y HA 0.351 4.916 4.550 0.026 0.000 0.340 121 Y C 1.026 176.714 175.900 -0.353 0.000 0.975 121 Y CA -0.599 57.422 58.100 -0.132 0.000 1.089 121 Y CB 1.993 40.397 38.460 -0.093 0.000 1.192 121 Y HN 0.583 nan 8.280 nan 0.000 0.454 122 T N 5.374 119.443 114.554 -0.809 0.000 2.928 122 T HA 0.053 4.416 4.350 0.023 0.000 0.305 122 T C -1.405 173.147 174.700 -0.247 0.000 1.035 122 T CA -1.228 60.477 62.100 -0.659 0.000 1.145 122 T CB 0.564 68.825 68.868 -1.011 0.000 0.963 122 T HN 0.515 nan 8.240 nan 0.000 0.545 123 P HA 0.086 nan 4.420 nan 0.000 0.242 123 P C 0.404 177.701 177.300 -0.005 0.000 1.197 123 P CA 0.328 63.412 63.100 -0.027 0.000 0.765 123 P CB 0.257 31.970 31.700 0.020 0.000 0.936 124 D N -0.481 119.885 120.400 -0.056 0.000 2.269 124 D HA 0.029 4.682 4.640 0.023 0.000 0.208 124 D C 1.087 177.278 176.300 -0.182 0.000 0.963 124 D CA 1.114 55.042 54.000 -0.120 0.000 0.864 124 D CB -0.017 40.528 40.800 -0.426 0.000 0.936 124 D HN 0.301 nan 8.370 nan 0.000 0.505 125 M N -0.025 119.494 119.600 -0.135 0.000 2.619 125 M HA 0.246 4.740 4.480 0.023 0.000 0.297 125 M C -0.609 175.663 176.300 -0.046 0.000 1.229 125 M CA -0.930 54.313 55.300 -0.095 0.000 0.860 125 M CB 2.225 34.759 32.600 -0.111 0.000 1.741 125 M HN -0.346 nan 8.290 nan 0.000 0.462 126 N N 1.654 120.343 118.700 -0.018 0.000 2.458 126 N HA 0.087 4.841 4.740 0.023 0.000 0.258 126 N C 0.599 176.091 175.510 -0.030 0.000 1.219 126 N CA 0.025 53.062 53.050 -0.022 0.000 0.902 126 N CB 0.843 39.328 38.487 -0.005 0.000 1.076 126 N HN 0.519 nan 8.380 nan 0.000 0.455 127 R N 2.213 122.658 120.500 -0.091 0.000 2.096 127 R HA -0.212 4.141 4.340 0.023 0.000 0.240 127 R C 1.700 177.975 176.300 -0.042 0.000 1.139 127 R CA 1.609 57.602 56.100 -0.179 0.000 0.952 127 R CB -0.506 29.566 30.300 -0.380 0.000 0.854 127 R HN 0.785 nan 8.270 nan 0.000 0.436 128 E N 0.646 120.831 120.200 -0.025 0.000 2.204 128 E HA -0.175 4.189 4.350 0.023 0.000 0.195 128 E C 0.864 177.525 176.600 0.102 0.000 0.990 128 E CA 1.357 57.777 56.400 0.033 0.000 0.821 128 E CB -0.137 29.562 29.700 -0.002 0.000 0.750 128 E HN 0.212 nan 8.360 nan 0.000 0.477 129 D N 0.943 121.395 120.400 0.087 0.000 2.183 129 D HA -0.069 4.584 4.640 0.023 0.000 0.203 129 D C 2.178 178.564 176.300 0.144 0.000 0.969 129 D CA 0.823 54.898 54.000 0.125 0.000 0.842 129 D CB 0.013 40.861 40.800 0.079 0.000 0.957 129 D HN 0.121 nan 8.370 nan 0.000 0.484 130 V N 1.604 121.599 119.914 0.135 0.000 2.295 130 V HA -0.217 3.917 4.120 0.023 0.000 0.246 130 V C 1.923 178.139 176.094 0.202 0.000 1.049 130 V CA 1.691 64.081 62.300 0.149 0.000 1.024 130 V CB -0.410 31.552 31.823 0.231 0.000 0.648 130 V HN 0.050 nan 8.190 nan 0.000 0.447 131 D N -1.026 119.548 120.400 0.290 0.000 2.116 131 D HA -0.233 4.420 4.640 0.023 0.000 0.193 131 D C 1.942 178.411 176.300 0.282 0.000 0.998 131 D CA 1.862 56.042 54.000 0.300 0.000 0.836 131 D CB -0.332 40.636 40.800 0.281 0.000 0.951 131 D HN 0.610 nan 8.370 nan 0.000 0.449 132 Y N 0.983 121.355 120.300 0.119 0.000 2.200 132 Y HA -0.127 4.438 4.550 0.025 0.000 0.290 132 Y C 2.324 178.280 175.900 0.093 0.000 1.137 132 Y CA 1.417 59.574 58.100 0.095 0.000 1.163 132 Y CB 0.015 38.508 38.460 0.055 0.000 0.988 132 Y HN -0.048 nan 8.280 nan 0.000 0.518 133 A N 0.521 123.375 122.820 0.057 0.000 1.883 133 A HA -0.195 4.139 4.320 0.023 0.000 0.217 133 A C 2.045 179.639 177.584 0.016 0.000 1.186 133 A CA 1.882 53.930 52.037 0.018 0.000 0.624 133 A CB -0.850 18.189 19.000 0.065 0.000 0.822 133 A HN 0.498 nan 8.150 nan 0.000 0.444 134 I N -0.425 120.142 120.570 -0.005 0.000 2.202 134 I HA -0.178 4.005 4.170 0.023 0.000 0.242 134 I C 2.535 178.663 176.117 0.017 0.000 1.091 134 I CA 1.711 62.972 61.300 -0.066 0.000 1.368 134 I CB -1.290 36.698 38.000 -0.021 0.000 1.058 134 I HN 0.468 nan 8.210 nan 0.000 0.410 135 R N 1.534 122.111 120.500 0.128 0.000 2.083 135 R HA -0.201 4.153 4.340 0.023 0.000 0.237 135 R C 2.276 178.623 176.300 0.079 0.000 1.137 135 R CA 1.702 57.915 56.100 0.189 0.000 0.951 135 R CB -0.057 30.375 30.300 0.219 0.000 0.851 135 R HN 0.282 nan 8.270 nan 0.000 0.434 136 K N -0.239 120.106 120.400 -0.092 0.000 2.097 136 K HA -0.096 4.238 4.320 0.023 0.000 0.206 136 K C 2.103 178.801 176.600 0.163 0.000 1.049 136 K CA 1.269 57.512 56.287 -0.074 0.000 0.933 136 K CB -0.118 32.163 32.500 -0.366 0.000 0.717 136 K HN 0.268 nan 8.250 nan 0.000 0.442 137 A N 0.887 123.763 122.820 0.093 0.000 1.902 137 A HA -0.132 4.202 4.320 0.023 0.000 0.217 137 A C 1.948 179.379 177.584 -0.256 0.000 1.181 137 A CA 1.186 53.093 52.037 -0.216 0.000 0.623 137 A CB -0.732 18.007 19.000 -0.435 0.000 0.818 137 A HN 0.201 nan 8.150 nan 0.000 0.443 138 F N 0.082 119.907 119.950 -0.208 0.000 2.134 138 F HA -0.231 4.311 4.527 0.026 0.000 0.299 138 F C 2.790 178.576 175.800 -0.025 0.000 1.097 138 F CA 1.848 59.648 58.000 -0.334 0.000 1.264 138 F CB -0.295 38.363 39.000 -0.570 0.000 1.001 138 F HN 0.280 nan 8.300 nan 0.000 0.479 139 Q N -0.231 119.696 119.800 0.211 0.000 2.135 139 Q HA -0.181 4.173 4.340 0.023 0.000 0.204 139 Q C 2.356 178.428 176.000 0.120 0.000 0.981 139 Q CA 1.594 57.515 55.803 0.197 0.000 0.856 139 Q CB -0.449 28.372 28.738 0.138 0.000 0.902 139 Q HN 0.277 nan 8.270 nan 0.000 0.425 140 V N -0.356 119.560 119.914 0.002 0.000 2.324 140 V HA -0.280 3.853 4.120 0.023 0.000 0.250 140 V C 1.538 177.498 176.094 -0.224 0.000 1.060 140 V CA 2.085 64.279 62.300 -0.176 0.000 1.042 140 V CB -0.557 31.026 31.823 -0.401 0.000 0.650 140 V HN 0.498 nan 8.190 nan 0.000 0.450 141 W N 0.127 121.492 121.300 0.108 0.000 2.494 141 W HA -0.058 4.616 4.660 0.024 0.000 0.286 141 W C 2.833 179.485 176.519 0.221 0.000 1.218 141 W CA 0.890 58.323 57.345 0.146 0.000 1.313 141 W CB -0.581 28.950 29.460 0.119 0.000 1.105 141 W HN 0.290 nan 8.180 nan 0.000 0.561 142 S N 0.335 116.350 115.700 0.525 0.000 2.442 142 S HA -0.187 4.296 4.470 0.023 0.000 0.236 142 S C 1.526 176.231 174.600 0.175 0.000 1.007 142 S CA 1.254 59.654 58.200 0.334 0.000 0.965 142 S CB -0.660 62.745 63.200 0.342 0.000 0.773 142 S HN 0.207 nan 8.310 nan 0.000 0.504 143 N N 1.813 120.605 118.700 0.153 0.000 2.289 143 N HA -0.050 4.703 4.740 0.023 0.000 0.184 143 N C 1.444 177.001 175.510 0.079 0.000 1.016 143 N CA 1.582 54.683 53.050 0.085 0.000 0.872 143 N CB -0.248 38.266 38.487 0.046 0.000 0.973 143 N HN 0.690 nan 8.380 nan 0.000 0.433 144 V N -3.647 116.341 119.914 0.122 0.000 3.253 144 V HA 0.388 4.522 4.120 0.023 0.000 0.320 144 V C 0.341 176.529 176.094 0.158 0.000 1.442 144 V CA -0.024 62.352 62.300 0.127 0.000 1.097 144 V CB -0.073 31.831 31.823 0.135 0.000 1.008 144 V HN 0.176 nan 8.190 nan 0.000 0.463 145 T N -3.506 111.131 114.554 0.138 0.000 2.812 145 T HA 0.646 5.009 4.350 0.023 0.000 0.294 145 T C -2.813 171.896 174.700 0.015 0.000 1.159 145 T CA -1.143 61.023 62.100 0.110 0.000 1.008 145 T CB 1.598 70.521 68.868 0.092 0.000 1.289 145 T HN 0.000 nan 8.240 nan 0.000 0.514 146 P HA 0.326 nan 4.420 nan 0.000 0.253 146 P C -0.086 177.067 177.300 -0.245 0.000 1.260 146 P CA -0.143 62.849 63.100 -0.180 0.000 0.800 146 P CB -0.176 31.339 31.700 -0.309 0.000 1.162 147 L N 0.040 121.130 121.223 -0.221 0.000 2.397 147 L HA 0.199 4.553 4.340 0.023 0.000 0.271 147 L C 0.696 177.237 176.870 -0.548 0.000 1.148 147 L CA 0.047 54.625 54.840 -0.435 0.000 0.825 147 L CB 0.353 42.051 42.059 -0.602 0.000 1.117 147 L HN -0.178 nan 8.230 nan 0.000 0.456 148 K N 2.750 122.746 120.400 -0.673 0.000 2.345 148 K HA 0.565 4.899 4.320 0.023 0.000 0.255 148 K C -1.433 174.813 176.600 -0.591 0.000 0.934 148 K CA -0.412 55.581 56.287 -0.491 0.000 0.801 148 K CB 1.845 34.143 32.500 -0.337 0.000 1.137 148 K HN 0.151 nan 8.250 nan 0.000 0.424 149 F N 0.661 120.599 119.950 -0.021 0.000 2.458 149 F HA 0.424 4.966 4.527 0.024 0.000 0.336 149 F C 0.147 175.934 175.800 -0.022 0.000 1.114 149 F CA -0.637 57.313 58.000 -0.083 0.000 0.987 149 F CB 2.145 41.001 39.000 -0.240 0.000 1.130 149 F HN 0.280 nan 8.300 nan 0.000 0.458 150 S N 2.084 117.835 115.700 0.084 0.000 2.521 150 S HA 0.372 4.856 4.470 0.023 0.000 0.295 150 S C -0.793 173.559 174.600 -0.412 0.000 1.098 150 S CA -1.065 57.093 58.200 -0.069 0.000 0.999 150 S CB 1.821 64.991 63.200 -0.050 0.000 1.034 150 S HN 0.549 nan 8.310 nan 0.000 0.483 151 K N 3.688 123.722 120.400 -0.610 0.000 2.297 151 K HA 0.455 4.789 4.320 0.023 0.000 0.286 151 K C -0.331 176.023 176.600 -0.410 0.000 1.053 151 K CA -0.421 55.308 56.287 -0.930 0.000 0.940 151 K CB 0.186 32.270 32.500 -0.694 0.000 1.019 151 K HN 0.726 nan 8.250 nan 0.000 0.475 152 I N 1.178 121.544 120.570 -0.340 0.000 2.648 152 I HA 0.347 4.531 4.170 0.023 0.000 0.304 152 I C -0.433 175.621 176.117 -0.105 0.000 1.009 152 I CA -0.805 60.396 61.300 -0.166 0.000 1.114 152 I CB 2.146 40.074 38.000 -0.121 0.000 1.293 152 I HN 0.662 nan 8.210 nan 0.000 0.449 153 N N 1.430 120.098 118.700 -0.053 0.000 2.250 153 N HA 0.182 4.936 4.740 0.023 0.000 0.190 153 N C -0.720 174.793 175.510 0.004 0.000 1.116 153 N CA 0.066 53.110 53.050 -0.011 0.000 0.881 153 N CB 0.802 39.291 38.487 0.002 0.000 1.006 153 N HN 0.704 nan 8.380 nan 0.000 0.491 154 T N -0.642 113.908 114.554 -0.007 0.000 2.868 154 T HA 0.664 5.028 4.350 0.023 0.000 0.306 154 T C 0.006 174.703 174.700 -0.004 0.000 1.224 154 T CA -0.225 61.877 62.100 0.002 0.000 1.012 154 T CB 2.019 70.888 68.868 0.002 0.000 1.221 154 T HN 0.272 nan 8.240 nan 0.000 0.499 155 G N 1.165 109.968 108.800 0.005 0.000 2.698 155 G HA2 -0.076 3.897 3.960 0.023 0.000 0.225 155 G HA3 -0.076 3.897 3.960 0.023 0.000 0.225 155 G C -0.458 174.448 174.900 0.011 0.000 1.345 155 G CA -0.315 44.788 45.100 0.005 0.000 0.871 155 G HN 0.918 nan 8.290 nan 0.000 0.540 156 M N 1.340 120.947 119.600 0.013 0.000 2.108 156 M HA 0.598 5.091 4.480 0.023 0.000 0.347 156 M C 0.679 176.990 176.300 0.018 0.000 1.326 156 M CA 0.042 55.357 55.300 0.024 0.000 1.126 156 M CB 0.094 32.711 32.600 0.028 0.000 1.606 156 M HN 1.449 nan 8.290 nan 0.000 0.462 157 A N 3.973 126.811 122.820 0.029 0.000 2.264 157 A HA 0.332 4.665 4.320 0.023 0.000 0.304 157 A C 0.468 178.076 177.584 0.040 0.000 1.100 157 A CA -0.696 51.353 52.037 0.019 0.000 0.839 157 A CB 0.527 19.548 19.000 0.034 0.000 1.121 157 A HN 0.892 nan 8.150 nan 0.000 0.496 158 D N 0.037 120.427 120.400 -0.018 0.000 2.097 158 D HA -0.035 4.619 4.640 0.023 0.000 0.197 158 D C 0.183 176.557 176.300 0.122 0.000 0.984 158 D CA 1.705 55.674 54.000 -0.052 0.000 0.826 158 D CB 0.019 40.517 40.800 -0.504 0.000 0.973 158 D HN 0.486 nan 8.370 nan 0.000 0.460 159 I N 1.473 122.125 120.570 0.136 0.000 2.382 159 I HA 0.153 4.336 4.170 0.023 0.000 0.285 159 I C -0.799 175.467 176.117 0.249 0.000 1.007 159 I CA -0.814 60.637 61.300 0.252 0.000 1.142 159 I CB 2.152 40.347 38.000 0.325 0.000 1.289 159 I HN -0.176 nan 8.210 nan 0.000 0.453 160 L N 8.416 129.776 121.223 0.228 0.000 2.275 160 L HA 0.464 4.817 4.340 0.023 0.000 0.288 160 L C -0.452 176.557 176.870 0.231 0.000 1.046 160 L CA -0.211 54.755 54.840 0.209 0.000 0.805 160 L CB 1.420 43.588 42.059 0.182 0.000 1.193 160 L HN 0.269 nan 8.230 nan 0.000 0.426 161 V N 6.287 126.318 119.914 0.195 0.000 2.383 161 V HA 0.486 4.619 4.120 0.023 0.000 0.275 161 V C -0.244 175.880 176.094 0.050 0.000 1.036 161 V CA -0.465 61.918 62.300 0.139 0.000 0.889 161 V CB 1.456 33.322 31.823 0.072 0.000 0.985 161 V HN 0.540 nan 8.190 nan 0.000 0.459 162 V N 5.595 125.539 119.914 0.050 0.000 2.656 162 V HA 0.535 4.668 4.120 0.023 0.000 0.307 162 V C -0.800 175.183 176.094 -0.184 0.000 1.051 162 V CA -0.662 61.629 62.300 -0.016 0.000 0.893 162 V CB 1.972 33.776 31.823 -0.032 0.000 0.999 162 V HN 0.650 nan 8.190 nan 0.000 0.426 163 F N 2.983 122.937 119.950 0.008 0.000 2.427 163 F HA 0.838 5.382 4.527 0.029 0.000 0.346 163 F C 0.490 176.297 175.800 0.012 0.000 1.120 163 F CA -0.178 57.822 58.000 0.001 0.000 1.033 163 F CB 1.822 40.786 39.000 -0.061 0.000 1.126 163 F HN 0.653 nan 8.300 nan 0.000 0.462 164 A N 3.975 126.894 122.820 0.165 0.000 2.606 164 A HA 0.896 5.230 4.320 0.023 0.000 0.293 164 A C -1.180 176.519 177.584 0.192 0.000 1.082 164 A CA -1.123 50.983 52.037 0.114 0.000 0.685 164 A CB 1.864 20.828 19.000 -0.060 0.000 1.284 164 A HN 0.818 nan 8.150 nan 0.000 0.408 165 R N 0.537 121.170 120.500 0.221 0.000 2.854 165 R HA 0.826 5.180 4.340 0.023 0.000 0.271 165 R C 0.659 177.159 176.300 0.333 0.000 0.996 165 R CA -0.159 56.105 56.100 0.274 0.000 0.961 165 R CB 1.003 31.409 30.300 0.177 0.000 1.182 165 R HN 2.402 nan 8.270 nan 0.000 0.479 166 G N 0.993 110.012 108.800 0.365 0.000 2.594 166 G HA2 -0.283 3.691 3.960 0.023 0.000 0.297 166 G HA3 -0.283 3.691 3.960 0.023 0.000 0.297 166 G C -0.086 175.019 174.900 0.341 0.000 1.273 166 G CA 0.095 45.375 45.100 0.299 0.000 0.974 166 G HN 1.078 nan 8.290 nan 0.000 0.552 167 A N 1.175 124.115 122.820 0.200 0.000 2.450 167 A HA 0.573 4.907 4.320 0.023 0.000 0.255 167 A C 0.785 178.463 177.584 0.157 0.000 1.096 167 A CA 1.042 53.143 52.037 0.106 0.000 0.778 167 A CB -0.152 18.873 19.000 0.043 0.000 1.031 167 A HN 1.884 nan 8.150 nan 0.000 0.494 168 H N 1.672 120.762 119.070 0.034 0.000 2.904 168 H HA 0.372 4.935 4.556 0.011 0.000 0.242 168 H C 0.659 175.992 175.328 0.009 0.000 1.193 168 H CA 0.249 56.311 56.048 0.023 0.000 0.946 168 H CB -0.382 29.391 29.762 0.019 0.000 2.135 168 H HN 1.560 nan 8.280 nan 0.000 0.652 169 G N 1.607 110.325 108.800 -0.137 0.000 2.157 169 G HA2 -0.269 3.705 3.960 0.023 0.000 0.239 169 G HA3 -0.269 3.705 3.960 0.023 0.000 0.239 169 G C -0.354 174.486 174.900 -0.099 0.000 0.982 169 G CA 0.328 45.380 45.100 -0.080 0.000 0.650 169 G HN 0.767 nan 8.290 nan 0.000 0.527 170 D N -1.181 119.112 120.400 -0.179 0.000 2.689 170 D HA 0.565 5.219 4.640 0.023 0.000 0.255 170 D C 0.153 176.408 176.300 -0.074 0.000 1.113 170 D CA -0.691 53.273 54.000 -0.060 0.000 1.115 170 D CB 0.204 41.063 40.800 0.098 0.000 1.334 170 D HN -0.178 nan 8.370 nan 0.000 0.621 171 D N -1.696 118.706 120.400 0.004 0.000 2.324 171 D HA 0.049 4.702 4.640 0.023 0.000 0.235 171 D C -0.313 175.655 176.300 -0.553 0.000 1.095 171 D CA 0.462 54.286 54.000 -0.293 0.000 0.871 171 D CB -0.274 40.296 40.800 -0.384 0.000 0.906 171 D HN 0.353 nan 8.370 nan 0.000 0.522 172 H N -0.444 118.527 119.070 -0.164 0.000 2.439 172 H HA 0.490 5.019 4.556 -0.045 0.000 0.230 172 H C 0.013 175.273 175.328 -0.114 0.000 1.420 172 H CA -0.621 55.330 56.048 -0.161 0.000 1.305 172 H CB 0.317 29.845 29.762 -0.389 0.000 1.667 172 H HN -0.060 nan 8.280 nan 0.000 0.515 173 A N 1.141 123.934 122.820 -0.045 0.000 2.531 173 A HA 0.182 4.515 4.320 0.023 0.000 0.236 173 A C -0.037 177.637 177.584 0.150 0.000 1.062 173 A CA 0.064 52.116 52.037 0.026 0.000 0.760 173 A CB -0.138 18.887 19.000 0.042 0.000 0.995 173 A HN 0.535 nan 8.150 nan 0.000 0.501 174 F N 0.326 120.481 119.950 0.340 0.000 2.399 174 F HA 0.263 4.795 4.527 0.008 0.000 0.313 174 F C 1.200 177.085 175.800 0.142 0.000 1.202 174 F CA 0.079 58.212 58.000 0.220 0.000 1.192 174 F CB 0.998 40.094 39.000 0.159 0.000 1.256 174 F HN 0.721 nan 8.300 nan 0.000 0.558 175 D N -0.395 120.208 120.400 0.339 0.000 2.571 175 D HA 0.342 4.996 4.640 0.023 0.000 0.239 175 D C 0.482 176.853 176.300 0.118 0.000 1.267 175 D CA 0.163 54.275 54.000 0.186 0.000 0.823 175 D CB 0.146 41.040 40.800 0.157 0.000 1.056 175 D HN 0.775 nan 8.370 nan 0.000 0.494 176 G N 1.055 109.924 108.800 0.114 0.000 2.741 176 G HA2 -0.268 3.706 3.960 0.023 0.000 0.222 176 G HA3 -0.268 3.706 3.960 0.023 0.000 0.222 176 G C -0.458 174.445 174.900 0.005 0.000 1.364 176 G CA -0.466 44.667 45.100 0.056 0.000 0.866 176 G HN 0.511 nan 8.290 nan 0.000 0.555 177 K N 0.796 121.185 120.400 -0.019 0.000 2.448 177 K HA 0.483 4.817 4.320 0.023 0.000 0.278 177 K C 1.154 177.719 176.600 -0.059 0.000 1.009 177 K CA 1.298 57.548 56.287 -0.061 0.000 0.995 177 K CB -0.159 32.306 32.500 -0.058 0.000 0.917 177 K HN 2.558 nan 8.250 nan 0.000 0.481 178 G N 2.354 111.095 108.800 -0.098 0.000 2.725 178 G HA2 0.054 4.028 3.960 0.023 0.000 0.220 178 G HA3 0.054 4.028 3.960 0.023 0.000 0.220 178 G C 0.507 175.379 174.900 -0.047 0.000 1.357 178 G CA -0.413 44.640 45.100 -0.077 0.000 0.866 178 G HN 1.395 nan 8.290 nan 0.000 0.548 179 G N -0.675 108.113 108.800 -0.020 0.000 2.629 179 G HA2 -0.155 3.818 3.960 0.023 0.000 0.313 179 G HA3 -0.155 3.818 3.960 0.023 0.000 0.313 179 G C 0.736 175.644 174.900 0.014 0.000 1.217 179 G CA 0.907 46.014 45.100 0.011 0.000 0.994 179 G HN 1.814 nan 8.290 nan 0.000 0.549 180 I N 2.418 123.027 120.570 0.065 0.000 2.587 180 I HA 0.159 4.343 4.170 0.023 0.000 0.284 180 I C 1.643 177.764 176.117 0.007 0.000 1.134 180 I CA 0.004 61.368 61.300 0.107 0.000 1.410 180 I CB 0.665 38.830 38.000 0.274 0.000 1.392 180 I HN 0.399 nan 8.210 nan 0.000 0.545 181 L N 6.366 127.569 121.223 -0.034 0.000 2.357 181 L HA 0.434 4.788 4.340 0.023 0.000 0.211 181 L C 0.826 177.648 176.870 -0.081 0.000 1.075 181 L CA 0.184 54.967 54.840 -0.094 0.000 0.830 181 L CB -0.139 41.869 42.059 -0.085 0.000 0.996 181 L HN 0.775 nan 8.230 nan 0.000 0.467 182 A N -0.839 121.944 122.820 -0.061 0.000 2.567 182 A HA 0.620 4.953 4.320 0.023 0.000 0.291 182 A C -1.464 176.092 177.584 -0.047 0.000 1.048 182 A CA -0.589 51.332 52.037 -0.193 0.000 0.661 182 A CB 0.983 19.730 19.000 -0.421 0.000 1.288 182 A HN 0.321 nan 8.150 nan 0.000 0.424 183 H N -1.257 117.788 119.070 -0.041 0.000 2.981 183 H HA 0.885 5.451 4.556 0.016 0.000 0.327 183 H C -0.684 174.383 175.328 -0.435 0.000 1.342 183 H CA -0.653 55.271 56.048 -0.206 0.000 1.123 183 H CB 1.430 31.035 29.762 -0.261 0.000 1.851 183 H HN 1.850 nan 8.280 nan 0.000 0.531 184 A N 0.877 123.453 122.820 -0.407 0.000 2.602 184 A HA 0.646 4.979 4.320 0.023 0.000 0.290 184 A C -2.140 174.936 177.584 -0.847 0.000 1.114 184 A CA -0.815 50.929 52.037 -0.488 0.000 0.683 184 A CB 1.643 20.550 19.000 -0.154 0.000 1.281 184 A HN 0.418 nan 8.150 nan 0.000 0.416 185 F N 0.376 120.194 119.950 -0.219 0.000 2.532 185 F HA 0.602 5.177 4.527 0.080 0.000 0.321 185 F C 1.149 176.862 175.800 -0.145 0.000 1.089 185 F CA -0.160 57.707 58.000 -0.221 0.000 0.926 185 F CB 2.091 40.963 39.000 -0.213 0.000 1.168 185 F HN 0.829 nan 8.300 nan 0.000 0.459 186 G N 1.688 110.471 108.800 -0.028 0.000 2.667 186 G HA2 0.374 4.348 3.960 0.023 0.000 0.250 186 G HA3 0.374 4.348 3.960 0.023 0.000 0.250 186 G C -2.766 172.024 174.900 -0.184 0.000 1.212 186 G CA -1.312 43.725 45.100 -0.104 0.000 0.874 186 G HN 0.321 nan 8.290 nan 0.000 0.561 187 P HA 0.336 nan 4.420 nan 0.000 0.264 187 P C 0.520 177.437 177.300 -0.638 0.000 1.183 187 P CA 1.039 63.534 63.100 -1.009 0.000 0.763 187 P CB 0.954 31.806 31.700 -1.413 0.000 0.807 188 G N 0.812 109.265 108.800 -0.579 0.000 2.320 188 G HA2 0.365 4.338 3.960 0.023 0.000 0.297 188 G HA3 0.365 4.338 3.960 0.023 0.000 0.297 188 G C -0.785 174.101 174.900 -0.023 0.000 1.344 188 G CA -0.356 44.608 45.100 -0.226 0.000 0.851 188 G HN 0.535 nan 8.290 nan 0.000 0.567 189 S N -0.526 115.181 115.700 0.011 0.000 2.608 189 S HA 0.691 5.174 4.470 0.023 0.000 0.261 189 S C 1.584 176.207 174.600 0.037 0.000 1.314 189 S CA 1.004 59.241 58.200 0.062 0.000 0.992 189 S CB 0.998 64.220 63.200 0.036 0.000 0.935 189 S HN 2.834 nan 8.310 nan 0.000 0.564 190 G N 1.485 110.315 108.800 0.050 0.000 2.602 190 G HA2 -0.356 3.617 3.960 0.023 0.000 0.310 190 G HA3 -0.356 3.617 3.960 0.023 0.000 0.310 190 G C 0.718 175.625 174.900 0.012 0.000 1.183 190 G CA 0.465 45.575 45.100 0.018 0.000 0.979 190 G HN 1.245 nan 8.290 nan 0.000 0.545 191 I N 3.191 123.714 120.570 -0.079 0.000 2.567 191 I HA 0.171 4.355 4.170 0.023 0.000 0.257 191 I C 1.990 178.039 176.117 -0.112 0.000 1.184 191 I CA 1.153 62.346 61.300 -0.178 0.000 1.451 191 I CB -0.781 36.933 38.000 -0.478 0.000 1.089 191 I HN 0.738 nan 8.210 nan 0.000 0.441 192 G N 0.174 108.951 108.800 -0.038 0.000 2.265 192 G HA2 0.272 4.246 3.960 0.023 0.000 0.240 192 G HA3 0.272 4.246 3.960 0.023 0.000 0.240 192 G C 1.030 176.057 174.900 0.212 0.000 1.270 192 G CA 0.213 45.337 45.100 0.040 0.000 0.901 192 G HN 0.692 nan 8.290 nan 0.000 0.507 193 G N 2.179 111.130 108.800 0.251 0.000 2.253 193 G HA2 -0.271 3.702 3.960 0.023 0.000 0.251 193 G HA3 -0.271 3.702 3.960 0.023 0.000 0.251 193 G C 0.298 175.388 174.900 0.316 0.000 0.998 193 G CA 0.459 45.822 45.100 0.439 0.000 0.621 193 G HN 0.816 nan 8.290 nan 0.000 0.524 194 D N 1.181 121.739 120.400 0.263 0.000 2.372 194 D HA 0.601 5.255 4.640 0.023 0.000 0.243 194 D C 0.495 176.867 176.300 0.120 0.000 1.121 194 D CA 1.082 55.214 54.000 0.221 0.000 0.898 194 D CB 1.360 42.292 40.800 0.219 0.000 1.202 194 D HN 0.902 nan 8.370 nan 0.000 0.428 195 A N 2.285 125.164 122.820 0.099 0.000 2.343 195 A HA 0.492 4.825 4.320 0.023 0.000 0.308 195 A C -1.052 176.539 177.584 0.012 0.000 1.092 195 A CA -0.649 51.348 52.037 -0.067 0.000 0.751 195 A CB 0.642 19.614 19.000 -0.046 0.000 1.203 195 A HN 0.673 nan 8.150 nan 0.000 0.452 196 H N 0.924 119.841 119.070 -0.254 0.000 2.489 196 H HA 0.555 5.127 4.556 0.025 0.000 0.343 196 H C -1.560 173.444 175.328 -0.540 0.000 1.086 196 H CA -0.485 55.442 56.048 -0.201 0.000 1.198 196 H CB 1.829 31.618 29.762 0.046 0.000 1.490 196 H HN 0.589 nan 8.280 nan 0.000 0.504 197 F N 1.136 120.935 119.950 -0.252 0.000 2.467 197 F HA 0.095 4.651 4.527 0.048 0.000 0.336 197 F C 0.303 175.903 175.800 -0.332 0.000 1.123 197 F CA -1.002 56.730 58.000 -0.447 0.000 0.964 197 F CB 1.356 39.691 39.000 -1.108 0.000 1.136 197 F HN 0.515 nan 8.300 nan 0.000 0.447 198 D N 2.657 122.774 120.400 -0.472 0.000 2.358 198 D HA -0.023 4.630 4.640 0.023 0.000 0.258 198 D C 1.050 177.430 176.300 0.134 0.000 1.223 198 D CA 0.348 53.890 54.000 -0.763 0.000 0.886 198 D CB 0.999 41.128 40.800 -1.118 0.000 1.120 198 D HN 0.580 nan 8.370 nan 0.000 0.482 199 E N 2.480 122.793 120.200 0.189 0.000 2.338 199 E HA -0.133 4.230 4.350 0.023 0.000 0.197 199 E C 0.654 177.351 176.600 0.162 0.000 1.007 199 E CA 0.849 57.437 56.400 0.312 0.000 0.849 199 E CB 0.146 29.988 29.700 0.237 0.000 0.774 199 E HN 0.423 nan 8.360 nan 0.000 0.506 200 D N 0.579 121.012 120.400 0.055 0.000 2.371 200 D HA -0.059 4.595 4.640 0.023 0.000 0.221 200 D C 0.026 176.274 176.300 -0.088 0.000 0.986 200 D CA 0.461 54.463 54.000 0.002 0.000 0.899 200 D CB 0.062 40.867 40.800 0.008 0.000 0.902 200 D HN 0.226 nan 8.370 nan 0.000 0.530 201 E N -0.062 120.016 120.200 -0.205 0.000 2.345 201 E HA 0.152 4.516 4.350 0.023 0.000 0.259 201 E C -0.369 175.952 176.600 -0.466 0.000 1.117 201 E CA -0.592 55.514 56.400 -0.490 0.000 0.913 201 E CB 0.679 29.758 29.700 -1.037 0.000 1.057 201 E HN -0.050 nan 8.360 nan 0.000 0.432 202 F N 1.485 121.064 119.950 -0.619 0.000 2.308 202 F HA 0.282 4.822 4.527 0.022 0.000 0.370 202 F C -1.001 174.506 175.800 -0.488 0.000 1.100 202 F CA -1.165 56.584 58.000 -0.418 0.000 1.108 202 F CB 0.319 39.180 39.000 -0.232 0.000 1.293 202 F HN 0.305 nan 8.300 nan 0.000 0.478 203 W N 4.997 125.955 121.300 -0.569 0.000 2.238 203 W HA 0.473 5.139 4.660 0.010 0.000 0.321 203 W C 0.390 176.526 176.519 -0.637 0.000 1.293 203 W CA -0.163 56.911 57.345 -0.452 0.000 1.204 203 W CB 1.231 30.519 29.460 -0.287 0.000 1.167 203 W HN 0.600 nan 8.180 nan 0.000 0.553 204 T N -2.186 112.242 114.554 -0.210 0.000 2.812 204 T HA 0.351 4.715 4.350 0.023 0.000 0.294 204 T C 0.643 175.241 174.700 -0.170 0.000 1.159 204 T CA -0.316 61.577 62.100 -0.346 0.000 1.008 204 T CB 1.387 69.814 68.868 -0.735 0.000 1.289 204 T HN 0.414 nan 8.240 nan 0.000 0.514 205 T N -1.499 112.960 114.554 -0.158 0.000 3.129 205 T HA 0.214 4.578 4.350 0.023 0.000 0.251 205 T C 0.842 175.604 174.700 0.103 0.000 1.117 205 T CA 0.491 62.613 62.100 0.037 0.000 1.034 205 T CB -0.809 68.134 68.868 0.126 0.000 0.968 205 T HN 0.939 nan 8.240 nan 0.000 0.526 206 H N -0.529 118.592 119.070 0.085 0.000 3.766 206 H HA 0.515 5.086 4.556 0.025 0.000 0.346 206 H C 1.142 176.360 175.328 -0.182 0.000 1.689 206 H CA -0.036 56.031 56.048 0.031 0.000 1.205 206 H CB 0.634 30.397 29.762 0.002 0.000 1.575 206 H HN 0.113 nan 8.280 nan 0.000 0.704 207 S N -0.356 115.209 115.700 -0.225 0.000 2.496 207 S HA 0.134 4.617 4.470 0.023 0.000 0.224 207 S C 1.201 175.635 174.600 -0.275 0.000 0.996 207 S CA 0.148 57.830 58.200 -0.865 0.000 0.927 207 S CB -0.698 62.034 63.200 -0.781 0.000 0.774 207 S HN 0.797 nan 8.310 nan 0.000 0.524 208 G N 0.417 109.279 108.800 0.103 0.000 2.569 208 G HA2 0.478 4.451 3.960 0.023 0.000 0.249 208 G HA3 0.478 4.451 3.960 0.023 0.000 0.249 208 G C 0.881 175.767 174.900 -0.024 0.000 1.216 208 G CA -0.158 45.007 45.100 0.108 0.000 0.845 208 G HN 1.030 nan 8.290 nan 0.000 0.568 209 G N -0.091 108.736 108.800 0.045 0.000 2.634 209 G HA2 -0.172 3.802 3.960 0.023 0.000 0.309 209 G HA3 -0.172 3.802 3.960 0.023 0.000 0.309 209 G C 0.272 175.075 174.900 -0.160 0.000 1.265 209 G CA 0.770 45.865 45.100 -0.007 0.000 0.998 209 G HN 1.403 nan 8.290 nan 0.000 0.551 210 T N 1.688 116.039 114.554 -0.338 0.000 2.792 210 T HA 0.473 4.836 4.350 0.023 0.000 0.280 210 T C 0.166 174.809 174.700 -0.096 0.000 0.990 210 T CA -0.439 61.386 62.100 -0.459 0.000 0.960 210 T CB 1.381 69.685 68.868 -0.940 0.000 0.939 210 T HN 0.707 nan 8.240 nan 0.000 0.439 211 N N 3.191 122.013 118.700 0.204 0.000 2.452 211 N HA 0.025 4.778 4.740 0.023 0.000 0.266 211 N C 0.929 176.673 175.510 0.390 0.000 1.175 211 N CA -0.325 52.922 53.050 0.328 0.000 0.945 211 N CB 0.878 39.687 38.487 0.536 0.000 1.063 211 N HN 0.453 nan 8.380 nan 0.000 0.472 212 L N 6.659 128.081 121.223 0.332 0.000 2.017 212 L HA -0.069 4.285 4.340 0.023 0.000 0.208 212 L C 1.942 178.850 176.870 0.064 0.000 1.073 212 L CA 1.666 56.616 54.840 0.183 0.000 0.745 212 L CB -1.001 41.058 42.059 -0.001 0.000 0.894 212 L HN 0.687 nan 8.230 nan 0.000 0.432 213 F N -0.318 119.611 119.950 -0.034 0.000 2.065 213 F HA -0.279 4.266 4.527 0.029 0.000 0.298 213 F C 2.057 177.769 175.800 -0.146 0.000 1.112 213 F CA 2.082 60.007 58.000 -0.126 0.000 1.212 213 F CB -0.336 38.581 39.000 -0.138 0.000 0.975 213 F HN 0.063 nan 8.300 nan 0.000 0.476 214 L N -0.252 120.832 121.223 -0.232 0.000 2.046 214 L HA -0.225 4.129 4.340 0.023 0.000 0.208 214 L C 2.402 179.163 176.870 -0.182 0.000 1.077 214 L CA 1.861 56.459 54.840 -0.404 0.000 0.747 214 L CB -1.161 40.862 42.059 -0.060 0.000 0.896 214 L HN 0.213 nan 8.230 nan 0.000 0.432 215 T N -0.151 114.462 114.554 0.098 0.000 2.746 215 T HA -0.148 4.215 4.350 0.023 0.000 0.267 215 T C 1.989 176.778 174.700 0.148 0.000 1.039 215 T CA 1.278 63.502 62.100 0.206 0.000 1.142 215 T CB -0.225 68.901 68.868 0.431 0.000 0.866 215 T HN 0.440 nan 8.240 nan 0.000 0.444 216 A N 1.006 123.853 122.820 0.045 0.000 1.930 216 A HA -0.012 4.322 4.320 0.023 0.000 0.217 216 A C 2.574 180.048 177.584 -0.183 0.000 1.175 216 A CA 1.084 53.111 52.037 -0.018 0.000 0.627 216 A CB -0.984 17.878 19.000 -0.229 0.000 0.815 216 A HN 0.344 nan 8.150 nan 0.000 0.443 217 V N -0.369 119.327 119.914 -0.363 0.000 2.287 217 V HA -0.349 3.785 4.120 0.023 0.000 0.248 217 V C 2.458 178.639 176.094 0.146 0.000 1.053 217 V CA 2.615 64.763 62.300 -0.254 0.000 1.027 217 V CB -1.038 30.378 31.823 -0.679 0.000 0.646 217 V HN 0.883 nan 8.190 nan 0.000 0.447 218 H N -0.036 119.009 119.070 -0.042 0.000 2.321 218 H HA -0.156 4.402 4.556 0.002 0.000 0.300 218 H C 2.372 177.593 175.328 -0.178 0.000 1.087 218 H CA 1.918 57.947 56.048 -0.032 0.000 1.319 218 H CB 0.148 29.903 29.762 -0.012 0.000 1.379 218 H HN 0.330 nan 8.280 nan 0.000 0.501 219 E N 0.535 120.788 120.200 0.089 0.000 2.077 219 E HA -0.139 4.225 4.350 0.023 0.000 0.193 219 E C 2.500 179.024 176.600 -0.126 0.000 0.989 219 E CA 1.109 57.503 56.400 -0.009 0.000 0.800 219 E CB -0.209 29.404 29.700 -0.145 0.000 0.746 219 E HN 0.632 nan 8.360 nan 0.000 0.452 220 I N 0.827 121.286 120.570 -0.185 0.000 2.361 220 I HA -0.177 4.007 4.170 0.023 0.000 0.251 220 I C 2.442 178.283 176.117 -0.460 0.000 1.133 220 I CA 1.110 62.217 61.300 -0.321 0.000 1.413 220 I CB -0.562 37.105 38.000 -0.555 0.000 1.073 220 I HN 0.108 nan 8.210 nan 0.000 0.424 221 G N 0.476 108.946 108.800 -0.549 0.000 2.476 221 G HA2 -0.289 3.684 3.960 0.023 0.000 0.218 221 G HA3 -0.289 3.684 3.960 0.023 0.000 0.218 221 G C 1.506 176.107 174.900 -0.497 0.000 1.164 221 G CA 0.959 45.548 45.100 -0.852 0.000 0.768 221 G HN 0.357 nan 8.290 nan 0.000 0.560 222 H N 0.793 119.670 119.070 -0.321 0.000 2.353 222 H HA -0.015 4.580 4.556 0.066 0.000 0.300 222 H C 3.036 178.261 175.328 -0.172 0.000 1.090 222 H CA 1.398 57.291 56.048 -0.258 0.000 1.327 222 H CB -0.629 28.982 29.762 -0.253 0.000 1.383 222 H HN 0.293 nan 8.280 nan 0.000 0.508 223 S N 0.465 116.173 115.700 0.013 0.000 2.440 223 S HA -0.064 4.420 4.470 0.023 0.000 0.238 223 S C 2.181 176.934 174.600 0.254 0.000 1.010 223 S CA 0.667 58.948 58.200 0.136 0.000 0.972 223 S CB -0.110 63.188 63.200 0.164 0.000 0.774 223 S HN 0.298 nan 8.310 nan 0.000 0.501 224 L N -0.256 121.028 121.223 0.101 0.000 2.585 224 L HA 0.284 4.638 4.340 0.023 0.000 0.226 224 L C 1.688 178.637 176.870 0.131 0.000 1.113 224 L CA 0.482 55.452 54.840 0.217 0.000 0.876 224 L CB -0.047 42.021 42.059 0.016 0.000 1.072 224 L HN 0.493 nan 8.230 nan 0.000 0.468 225 G N 0.049 108.833 108.800 -0.028 0.000 2.205 225 G HA2 -0.179 3.795 3.960 0.023 0.000 0.180 225 G HA3 -0.179 3.795 3.960 0.023 0.000 0.180 225 G C 0.104 174.951 174.900 -0.088 0.000 1.004 225 G CA -0.621 44.430 45.100 -0.081 0.000 0.670 225 G HN 0.096 nan 8.290 nan 0.000 0.496 226 L N 1.276 122.432 121.223 -0.112 0.000 2.397 226 L HA 0.583 4.936 4.340 0.023 0.000 0.271 226 L C 1.484 178.328 176.870 -0.045 0.000 1.148 226 L CA 0.163 54.934 54.840 -0.115 0.000 0.825 226 L CB 0.893 42.822 42.059 -0.216 0.000 1.117 226 L HN 0.226 nan 8.230 nan 0.000 0.456 227 G N 0.516 109.285 108.800 -0.052 0.000 2.583 227 G HA2 0.320 4.294 3.960 0.023 0.000 0.280 227 G HA3 0.320 4.294 3.960 0.023 0.000 0.280 227 G C -0.710 174.181 174.900 -0.015 0.000 1.376 227 G CA -0.553 44.506 45.100 -0.069 0.000 1.043 227 G HN 0.641 nan 8.290 nan 0.000 0.538 228 H N -1.127 117.993 119.070 0.083 0.000 2.551 228 H HA 0.429 4.962 4.556 -0.037 0.000 0.358 228 H C 0.232 175.604 175.328 0.074 0.000 1.151 228 H CA -0.028 56.067 56.048 0.078 0.000 1.374 228 H CB 1.426 31.233 29.762 0.074 0.000 1.473 228 H HN 0.396 nan 8.280 nan 0.000 0.574 229 S N 0.339 116.200 115.700 0.269 0.000 2.608 229 S HA 0.093 4.577 4.470 0.023 0.000 0.291 229 S C 1.047 175.833 174.600 0.310 0.000 1.146 229 S CA -0.451 57.890 58.200 0.236 0.000 1.043 229 S CB 0.849 64.184 63.200 0.225 0.000 1.037 229 S HN 0.748 nan 8.310 nan 0.000 0.520 230 S N 1.862 117.718 115.700 0.260 0.000 2.558 230 S HA 0.095 4.578 4.470 0.023 0.000 0.217 230 S C 0.173 174.966 174.600 0.322 0.000 0.975 230 S CA -0.147 58.242 58.200 0.316 0.000 0.912 230 S CB -0.222 63.086 63.200 0.180 0.000 0.776 230 S HN 0.721 nan 8.310 nan 0.000 0.526 231 D N 3.236 123.758 120.400 0.203 0.000 2.316 231 D HA 0.279 4.933 4.640 0.023 0.000 0.245 231 D C -1.472 174.651 176.300 -0.294 0.000 1.171 231 D CA -2.445 51.541 54.000 -0.024 0.000 0.856 231 D CB 1.655 42.459 40.800 0.008 0.000 1.090 231 D HN 0.020 nan 8.370 nan 0.000 0.476 232 P HA -0.152 nan 4.420 nan 0.000 0.221 232 P C 0.668 177.693 177.300 -0.458 0.000 1.145 232 P CA 0.984 63.358 63.100 -1.210 0.000 0.795 232 P CB 0.383 31.561 31.700 -0.869 0.000 0.775 233 K N -0.475 119.778 120.400 -0.246 0.000 2.366 233 K HA 0.142 4.476 4.320 0.023 0.000 0.198 233 K C 1.182 177.757 176.600 -0.042 0.000 1.044 233 K CA 0.120 56.334 56.287 -0.121 0.000 0.973 233 K CB -0.069 32.373 32.500 -0.097 0.000 0.767 233 K HN 0.089 nan 8.250 nan 0.000 0.475 234 A N 0.926 123.753 122.820 0.010 0.000 2.354 234 A HA 0.096 4.430 4.320 0.023 0.000 0.269 234 A C 1.199 178.894 177.584 0.186 0.000 1.109 234 A CA -0.323 51.773 52.037 0.099 0.000 0.800 234 A CB 1.014 20.096 19.000 0.137 0.000 1.045 234 A HN 0.024 nan 8.150 nan 0.000 0.489 235 V N 2.662 122.701 119.914 0.208 0.000 2.594 235 V HA -0.155 3.979 4.120 0.023 0.000 0.253 235 V C 1.649 177.961 176.094 0.363 0.000 1.069 235 V CA 1.886 64.358 62.300 0.288 0.000 1.082 235 V CB -0.440 31.583 31.823 0.335 0.000 0.680 235 V HN 0.794 nan 8.190 nan 0.000 0.469 236 M N -0.837 118.916 119.600 0.255 0.000 2.618 236 M HA 0.148 4.641 4.480 0.023 0.000 0.240 236 M C 0.539 177.039 176.300 0.333 0.000 1.123 236 M CA -0.381 55.000 55.300 0.135 0.000 1.060 236 M CB -1.321 31.300 32.600 0.034 0.000 1.535 236 M HN 0.328 nan 8.290 nan 0.000 0.507 237 F N 3.150 123.211 119.950 0.184 0.000 2.572 237 F HA 0.140 4.698 4.527 0.051 0.000 0.370 237 F C -1.444 174.395 175.800 0.066 0.000 1.103 237 F CA -1.789 56.269 58.000 0.098 0.000 1.286 237 F CB 0.618 39.653 39.000 0.057 0.000 1.105 237 F HN -0.002 nan 8.300 nan 0.000 0.583 238 P HA -0.012 nan 4.420 nan 0.000 0.239 238 P C -0.499 176.555 177.300 -0.409 0.000 1.184 238 P CA 0.917 63.608 63.100 -0.681 0.000 0.760 238 P CB 0.008 31.181 31.700 -0.879 0.000 0.884 239 T N -0.092 114.272 114.554 -0.316 0.000 2.794 239 T HA 0.233 4.596 4.350 0.023 0.000 0.280 239 T C -0.827 173.955 174.700 0.138 0.000 0.987 239 T CA -0.388 61.702 62.100 -0.017 0.000 0.993 239 T CB 0.557 69.501 68.868 0.127 0.000 0.939 239 T HN -0.089 nan 8.240 nan 0.000 0.449 240 Y N 3.468 123.772 120.300 0.006 0.000 2.402 240 Y HA 0.403 4.964 4.550 0.018 0.000 0.333 240 Y C 0.293 176.242 175.900 0.082 0.000 1.076 240 Y CA 0.009 58.127 58.100 0.030 0.000 1.299 240 Y CB 0.389 38.850 38.460 0.002 0.000 1.197 240 Y HN 0.479 nan 8.280 nan 0.000 0.517 241 K N 6.842 126.932 120.400 -0.517 0.000 2.565 241 K HA 0.162 4.495 4.320 0.023 0.000 0.249 241 K C -1.872 174.404 176.600 -0.540 0.000 0.958 241 K CA -0.842 55.211 56.287 -0.389 0.000 0.806 241 K CB 0.838 33.272 32.500 -0.109 0.000 1.194 241 K HN 0.710 nan 8.250 nan 0.000 0.434 242 Y N 4.267 124.253 120.300 -0.525 0.000 2.620 242 Y HA 0.192 4.755 4.550 0.021 0.000 0.330 242 Y C -0.427 175.417 175.900 -0.093 0.000 1.186 242 Y CA 0.465 58.406 58.100 -0.265 0.000 1.467 242 Y CB 0.588 39.037 38.460 -0.019 0.000 1.262 242 Y HN 0.277 nan 8.280 nan 0.000 0.550 243 V N 3.205 122.614 119.914 -0.842 0.000 2.962 243 V HA 0.347 4.481 4.120 0.023 0.000 0.313 243 V C -0.447 175.140 176.094 -0.845 0.000 1.099 243 V CA -1.371 60.596 62.300 -0.555 0.000 0.971 243 V CB 1.825 33.543 31.823 -0.176 0.000 1.028 243 V HN 0.747 nan 8.190 nan 0.000 0.430 244 D N 2.117 122.328 120.400 -0.314 0.000 2.570 244 D HA -0.015 4.639 4.640 0.023 0.000 0.243 244 D C 1.188 177.470 176.300 -0.029 0.000 1.171 244 D CA 0.677 54.635 54.000 -0.070 0.000 0.879 244 D CB 0.972 41.803 40.800 0.053 0.000 1.143 244 D HN 0.762 nan 8.370 nan 0.000 0.511 245 I N 2.049 122.633 120.570 0.024 0.000 2.676 245 I HA -0.124 4.060 4.170 0.023 0.000 0.259 245 I C 1.483 177.593 176.117 -0.011 0.000 1.194 245 I CA 0.697 62.026 61.300 0.048 0.000 1.473 245 I CB -0.312 37.707 38.000 0.032 0.000 1.096 245 I HN 0.185 nan 8.210 nan 0.000 0.443 246 N N 1.106 119.816 118.700 0.017 0.000 2.396 246 N HA -0.085 4.668 4.740 0.023 0.000 0.180 246 N C 1.379 176.901 175.510 0.021 0.000 1.028 246 N CA 1.858 54.908 53.050 -0.001 0.000 0.893 246 N CB -0.229 38.274 38.487 0.026 0.000 0.967 246 N HN 0.702 nan 8.380 nan 0.000 0.440 247 T N -2.852 111.731 114.554 0.048 0.000 3.132 247 T HA 0.168 4.532 4.350 0.023 0.000 0.274 247 T C 0.220 174.946 174.700 0.044 0.000 1.011 247 T CA -0.670 61.449 62.100 0.032 0.000 0.899 247 T CB -0.711 68.164 68.868 0.011 0.000 1.089 247 T HN 0.008 nan 8.240 nan 0.000 0.543 248 F N 3.412 123.347 119.950 -0.026 0.000 2.607 248 F HA 0.418 4.958 4.527 0.022 0.000 0.374 248 F C 0.387 176.176 175.800 -0.018 0.000 1.104 248 F CA -0.229 57.770 58.000 -0.002 0.000 1.296 248 F CB 0.380 39.456 39.000 0.127 0.000 1.085 248 F HN 0.058 nan 8.300 nan 0.000 0.584 249 R N 6.188 126.054 120.500 -1.057 0.000 2.673 249 R HA 0.446 4.800 4.340 0.023 0.000 0.281 249 R C -1.147 174.462 176.300 -1.151 0.000 0.991 249 R CA -1.210 54.358 56.100 -0.887 0.000 0.896 249 R CB 1.772 31.832 30.300 -0.399 0.000 1.201 249 R HN 0.643 nan 8.270 nan 0.000 0.457 250 L N 1.912 122.688 121.223 -0.746 0.000 2.483 250 L HA 0.057 4.411 4.340 0.023 0.000 0.276 250 L C 0.997 177.703 176.870 -0.274 0.000 1.213 250 L CA 0.216 54.799 54.840 -0.430 0.000 0.843 250 L CB 0.488 42.381 42.059 -0.277 0.000 1.107 250 L HN 0.745 nan 8.230 nan 0.000 0.487 251 S N 1.722 117.329 115.700 -0.155 0.000 2.614 251 S HA 0.331 4.815 4.470 0.023 0.000 0.265 251 S C 1.104 175.677 174.600 -0.044 0.000 1.303 251 S CA -0.241 57.904 58.200 -0.092 0.000 1.000 251 S CB 1.543 64.715 63.200 -0.047 0.000 0.935 251 S HN 0.695 nan 8.310 nan 0.000 0.551 252 A N 0.903 123.703 122.820 -0.034 0.000 1.917 252 A HA -0.154 4.180 4.320 0.023 0.000 0.219 252 A C 1.799 179.395 177.584 0.020 0.000 1.182 252 A CA 2.244 54.276 52.037 -0.009 0.000 0.633 252 A CB -1.548 17.445 19.000 -0.012 0.000 0.819 252 A HN 1.021 nan 8.150 nan 0.000 0.448 253 D N -0.377 120.038 120.400 0.026 0.000 2.117 253 D HA -0.155 4.499 4.640 0.023 0.000 0.197 253 D C 1.375 177.726 176.300 0.085 0.000 0.987 253 D CA 1.542 55.573 54.000 0.051 0.000 0.829 253 D CB -0.102 40.730 40.800 0.052 0.000 0.961 253 D HN 0.420 nan 8.370 nan 0.000 0.460 254 D N -0.116 120.345 120.400 0.101 0.000 2.097 254 D HA -0.133 4.521 4.640 0.023 0.000 0.195 254 D C 2.303 178.732 176.300 0.216 0.000 0.989 254 D CA 0.746 54.856 54.000 0.184 0.000 0.827 254 D CB -0.209 40.701 40.800 0.183 0.000 0.966 254 D HN 0.392 nan 8.370 nan 0.000 0.456 255 I N 0.790 121.440 120.570 0.133 0.000 2.179 255 I HA -0.225 3.959 4.170 0.023 0.000 0.242 255 I C 2.621 178.814 176.117 0.126 0.000 1.088 255 I CA 0.912 62.292 61.300 0.133 0.000 1.357 255 I CB -0.146 37.891 38.000 0.062 0.000 1.051 255 I HN -0.111 nan 8.210 nan 0.000 0.409 256 R N 0.691 121.245 120.500 0.089 0.000 2.091 256 R HA -0.149 4.205 4.340 0.023 0.000 0.238 256 R C 2.429 178.778 176.300 0.081 0.000 1.136 256 R CA 1.612 57.755 56.100 0.072 0.000 0.959 256 R CB -0.810 29.520 30.300 0.051 0.000 0.856 256 R HN 0.482 nan 8.270 nan 0.000 0.437 257 G N 1.129 109.986 108.800 0.095 0.000 2.459 257 G HA2 -0.279 3.695 3.960 0.023 0.000 0.217 257 G HA3 -0.279 3.695 3.960 0.023 0.000 0.217 257 G C 1.336 176.292 174.900 0.093 0.000 1.183 257 G CA 0.649 45.797 45.100 0.081 0.000 0.776 257 G HN 0.214 nan 8.290 nan 0.000 0.552 258 I N 0.529 121.200 120.570 0.168 0.000 2.353 258 I HA -0.050 4.133 4.170 0.023 0.000 0.248 258 I C 2.701 178.957 176.117 0.232 0.000 1.119 258 I CA 1.143 62.575 61.300 0.220 0.000 1.417 258 I CB -0.110 38.102 38.000 0.353 0.000 1.078 258 I HN 0.233 nan 8.210 nan 0.000 0.421 259 Q N -0.674 119.234 119.800 0.179 0.000 2.435 259 Q HA -0.065 4.289 4.340 0.023 0.000 0.207 259 Q C 2.114 178.162 176.000 0.081 0.000 0.956 259 Q CA 1.082 56.971 55.803 0.144 0.000 0.917 259 Q CB -0.120 28.689 28.738 0.120 0.000 0.997 259 Q HN 0.640 nan 8.270 nan 0.000 0.497 260 S N -0.334 115.397 115.700 0.052 0.000 2.489 260 S HA 0.013 4.497 4.470 0.023 0.000 0.228 260 S C 1.653 176.220 174.600 -0.055 0.000 0.995 260 S CA 0.444 58.646 58.200 0.004 0.000 0.934 260 S CB 0.033 63.234 63.200 0.001 0.000 0.771 260 S HN 0.305 nan 8.310 nan 0.000 0.522 261 L N -1.596 119.577 121.223 -0.084 0.000 2.500 261 L HA 0.434 4.787 4.340 0.023 0.000 0.219 261 L C -0.144 176.401 176.870 -0.542 0.000 1.057 261 L CA 0.123 54.762 54.840 -0.334 0.000 0.854 261 L CB 0.110 41.923 42.059 -0.410 0.000 1.078 261 L HN 0.252 nan 8.230 nan 0.000 0.480 262 Y N -0.381 119.957 120.300 0.062 0.000 2.545 262 Y HA 0.637 5.199 4.550 0.019 0.000 0.348 262 Y C 0.796 176.743 175.900 0.078 0.000 1.002 262 Y CA -0.683 57.469 58.100 0.087 0.000 1.039 262 Y CB 1.370 39.900 38.460 0.116 0.000 1.271 262 Y HN 0.111 nan 8.280 nan 0.000 0.467 263 G N 0.000 108.948 108.800 0.247 0.000 5.446 263 G HA2 0.000 3.974 3.960 0.023 0.000 0.244 263 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 263 G CA 0.000 45.185 45.100 0.141 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925