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 3f17_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 3.918 3.960 -0.070 0.000 0.244 106 G C 0.000 174.819 174.900 -0.135 0.000 0.946 106 G CA 0.000 45.035 45.100 -0.109 0.000 0.502 107 P HA 0.560 nan 4.420 nan 0.000 0.271 107 P C -0.275 176.879 177.300 -0.243 0.000 1.218 107 P CA -0.244 62.737 63.100 -0.198 0.000 0.780 107 P CB 1.432 32.997 31.700 -0.226 0.000 0.901 108 V N -2.237 117.526 119.914 -0.252 0.000 3.078 108 V HA 0.543 4.621 4.120 -0.070 0.000 0.311 108 V C -0.877 175.117 176.094 -0.165 0.000 1.138 108 V CA -1.433 60.728 62.300 -0.232 0.000 1.007 108 V CB 1.416 33.037 31.823 -0.336 0.000 1.045 108 V HN 0.525 nan 8.190 nan 0.000 0.432 109 W N 1.240 122.674 121.300 0.223 0.000 2.216 109 W HA 0.583 5.201 4.660 -0.070 0.000 0.326 109 W C 1.066 177.668 176.519 0.138 0.000 1.319 109 W CA -0.290 57.164 57.345 0.182 0.000 1.213 109 W CB 0.575 30.155 29.460 0.200 0.000 1.171 109 W HN 0.524 nan 8.180 nan 0.000 0.557 110 R N 2.504 123.172 120.500 0.281 0.000 2.694 110 R HA 0.126 4.424 4.340 -0.070 0.000 0.334 110 R C -0.313 176.004 176.300 0.027 0.000 1.143 110 R CA -0.182 55.984 56.100 0.110 0.000 1.073 110 R CB -0.130 30.206 30.300 0.059 0.000 1.366 110 R HN 0.391 nan 8.270 nan 0.000 0.577 111 K N -2.100 118.314 120.400 0.024 0.000 2.575 111 K HA 0.291 4.569 4.320 -0.070 0.000 0.279 111 K C -0.479 176.014 176.600 -0.177 0.000 0.969 111 K CA -0.971 55.243 56.287 -0.121 0.000 0.868 111 K CB 1.131 33.640 32.500 0.015 0.000 1.457 111 K HN -0.137 nan 8.250 nan 0.000 0.426 112 H N -0.028 119.021 119.070 -0.035 0.000 2.553 112 H HA 0.118 4.632 4.556 -0.071 0.000 0.276 112 H C -0.257 174.840 175.328 -0.384 0.000 0.979 112 H CA 0.505 56.417 56.048 -0.225 0.000 1.268 112 H CB 0.137 29.710 29.762 -0.314 0.000 1.450 112 H HN 0.427 nan 8.280 nan 0.000 0.527 113 Y N 1.684 121.948 120.300 -0.061 0.000 2.425 113 Y HA 0.237 4.744 4.550 -0.070 0.000 0.347 113 Y C 0.234 176.007 175.900 -0.211 0.000 0.976 113 Y CA -0.412 57.604 58.100 -0.140 0.000 1.190 113 Y CB 0.831 39.241 38.460 -0.083 0.000 1.136 113 Y HN -0.089 nan 8.280 nan 0.000 0.517 114 I N 3.488 123.947 120.570 -0.185 0.000 2.474 114 I HA 0.303 4.431 4.170 -0.070 0.000 0.294 114 I C 0.184 176.240 176.117 -0.101 0.000 1.005 114 I CA -0.791 60.355 61.300 -0.256 0.000 1.113 114 I CB 1.760 39.532 38.000 -0.381 0.000 1.289 114 I HN 0.512 nan 8.210 nan 0.000 0.436 115 T N 3.497 117.982 114.554 -0.115 0.000 2.925 115 T HA 0.752 5.060 4.350 -0.070 0.000 0.285 115 T C -0.680 174.015 174.700 -0.009 0.000 1.021 115 T CA -0.552 61.502 62.100 -0.077 0.000 1.042 115 T CB 1.785 70.597 68.868 -0.093 0.000 1.037 115 T HN 0.503 nan 8.240 nan 0.000 0.481 116 Y N -0.360 119.845 120.300 -0.159 0.000 2.576 116 Y HA 0.837 5.347 4.550 -0.068 0.000 0.346 116 Y C -0.595 175.286 175.900 -0.032 0.000 1.018 116 Y CA -1.580 56.460 58.100 -0.099 0.000 1.050 116 Y CB 1.805 40.150 38.460 -0.192 0.000 1.280 116 Y HN 0.955 nan 8.280 nan 0.000 0.474 117 R N 2.798 123.388 120.500 0.151 0.000 2.604 117 R HA 0.604 4.902 4.340 -0.070 0.000 0.281 117 R C -1.983 174.406 176.300 0.149 0.000 1.020 117 R CA -0.802 55.336 56.100 0.062 0.000 0.899 117 R CB 1.681 32.002 30.300 0.036 0.000 1.205 117 R HN 0.960 nan 8.270 nan 0.000 0.450 118 I N 4.454 125.079 120.570 0.091 0.000 2.291 118 I HA 0.052 4.180 4.170 -0.070 0.000 0.292 118 I C 1.084 177.183 176.117 -0.031 0.000 1.064 118 I CA -0.269 61.024 61.300 -0.011 0.000 1.269 118 I CB 1.210 39.098 38.000 -0.186 0.000 1.418 118 I HN 0.758 nan 8.210 nan 0.000 0.485 119 N N 5.612 124.321 118.700 0.015 0.000 2.120 119 N HA -0.152 4.546 4.740 -0.070 0.000 0.188 119 N C 0.164 175.709 175.510 0.058 0.000 1.024 119 N CA 1.328 54.408 53.050 0.051 0.000 0.852 119 N CB 0.279 38.808 38.487 0.070 0.000 1.003 119 N HN 0.797 nan 8.380 nan 0.000 0.424 120 N N -2.396 116.319 118.700 0.025 0.000 2.961 120 N HA 0.062 4.760 4.740 -0.070 0.000 0.245 120 N C -1.922 173.591 175.510 0.005 0.000 1.404 120 N CA -0.584 52.524 53.050 0.096 0.000 0.880 120 N CB 0.463 39.035 38.487 0.142 0.000 1.461 120 N HN -0.031 nan 8.380 nan 0.000 0.510 121 Y N -0.206 120.126 120.300 0.054 0.000 2.364 121 Y HA 0.354 4.864 4.550 -0.067 0.000 0.340 121 Y C 0.994 176.680 175.900 -0.356 0.000 0.975 121 Y CA -0.591 57.431 58.100 -0.130 0.000 1.089 121 Y CB 2.025 40.432 38.460 -0.088 0.000 1.192 121 Y HN 0.586 nan 8.280 nan 0.000 0.454 122 T N 5.285 119.346 114.554 -0.822 0.000 2.928 122 T HA 0.064 4.373 4.350 -0.070 0.000 0.305 122 T C -1.444 173.110 174.700 -0.243 0.000 1.035 122 T CA -1.269 60.433 62.100 -0.663 0.000 1.145 122 T CB 0.583 68.846 68.868 -1.009 0.000 0.963 122 T HN 0.513 nan 8.240 nan 0.000 0.545 123 P HA 0.101 nan 4.420 nan 0.000 0.245 123 P C 0.374 177.678 177.300 0.006 0.000 1.212 123 P CA 0.294 63.382 63.100 -0.021 0.000 0.774 123 P CB 0.263 31.977 31.700 0.023 0.000 0.999 124 D N -0.479 119.899 120.400 -0.037 0.000 2.269 124 D HA 0.036 4.634 4.640 -0.070 0.000 0.208 124 D C 1.089 177.302 176.300 -0.145 0.000 0.963 124 D CA 1.114 55.070 54.000 -0.074 0.000 0.864 124 D CB 0.003 40.592 40.800 -0.352 0.000 0.936 124 D HN 0.299 nan 8.370 nan 0.000 0.505 125 M N -0.084 119.448 119.600 -0.113 0.000 2.658 125 M HA 0.247 4.685 4.480 -0.070 0.000 0.295 125 M C -0.618 175.661 176.300 -0.036 0.000 1.248 125 M CA -0.931 54.321 55.300 -0.079 0.000 0.843 125 M CB 2.212 34.754 32.600 -0.097 0.000 1.749 125 M HN -0.350 nan 8.290 nan 0.000 0.464 126 N N 1.543 120.236 118.700 -0.011 0.000 2.492 126 N HA 0.100 4.798 4.740 -0.070 0.000 0.260 126 N C 0.592 176.089 175.510 -0.021 0.000 1.215 126 N CA -0.001 53.039 53.050 -0.016 0.000 0.923 126 N CB 0.866 39.352 38.487 -0.001 0.000 1.092 126 N HN 0.510 nan 8.380 nan 0.000 0.448 127 R N 2.107 122.559 120.500 -0.081 0.000 2.096 127 R HA -0.205 4.093 4.340 -0.070 0.000 0.240 127 R C 1.718 178.003 176.300 -0.024 0.000 1.139 127 R CA 1.552 57.554 56.100 -0.162 0.000 0.952 127 R CB -0.493 29.583 30.300 -0.374 0.000 0.854 127 R HN 0.787 nan 8.270 nan 0.000 0.436 128 E N 0.612 120.802 120.200 -0.015 0.000 2.153 128 E HA -0.176 4.132 4.350 -0.070 0.000 0.194 128 E C 0.852 177.516 176.600 0.107 0.000 0.988 128 E CA 1.375 57.799 56.400 0.041 0.000 0.811 128 E CB -0.143 29.558 29.700 0.003 0.000 0.746 128 E HN 0.198 nan 8.360 nan 0.000 0.466 129 D N 0.942 121.395 120.400 0.089 0.000 2.183 129 D HA -0.074 4.524 4.640 -0.070 0.000 0.203 129 D C 2.177 178.565 176.300 0.146 0.000 0.969 129 D CA 0.853 54.928 54.000 0.126 0.000 0.842 129 D CB -0.003 40.845 40.800 0.080 0.000 0.957 129 D HN 0.123 nan 8.370 nan 0.000 0.484 130 V N 1.548 121.545 119.914 0.138 0.000 2.295 130 V HA -0.215 3.863 4.120 -0.070 0.000 0.246 130 V C 1.915 178.127 176.094 0.195 0.000 1.049 130 V CA 1.684 64.071 62.300 0.146 0.000 1.024 130 V CB -0.399 31.558 31.823 0.222 0.000 0.648 130 V HN 0.052 nan 8.190 nan 0.000 0.447 131 D N -1.054 119.517 120.400 0.285 0.000 2.104 131 D HA -0.225 4.373 4.640 -0.070 0.000 0.194 131 D C 1.942 178.406 176.300 0.273 0.000 0.994 131 D CA 1.797 55.974 54.000 0.296 0.000 0.830 131 D CB -0.317 40.652 40.800 0.282 0.000 0.959 131 D HN 0.602 nan 8.370 nan 0.000 0.452 132 Y N 1.028 121.397 120.300 0.116 0.000 2.200 132 Y HA -0.133 4.377 4.550 -0.068 0.000 0.290 132 Y C 2.327 178.277 175.900 0.085 0.000 1.137 132 Y CA 1.456 59.610 58.100 0.089 0.000 1.163 132 Y CB -0.008 38.482 38.460 0.050 0.000 0.988 132 Y HN -0.049 nan 8.280 nan 0.000 0.518 133 A N 0.492 123.349 122.820 0.061 0.000 1.883 133 A HA -0.202 4.076 4.320 -0.070 0.000 0.217 133 A C 2.052 179.644 177.584 0.014 0.000 1.186 133 A CA 1.921 53.972 52.037 0.025 0.000 0.624 133 A CB -0.859 18.183 19.000 0.070 0.000 0.822 133 A HN 0.502 nan 8.150 nan 0.000 0.444 134 I N -0.506 120.057 120.570 -0.012 0.000 2.252 134 I HA -0.166 3.962 4.170 -0.070 0.000 0.245 134 I C 2.532 178.648 176.117 -0.002 0.000 1.102 134 I CA 1.662 62.915 61.300 -0.078 0.000 1.385 134 I CB -1.257 36.725 38.000 -0.030 0.000 1.064 134 I HN 0.468 nan 8.210 nan 0.000 0.414 135 R N 1.256 121.820 120.500 0.105 0.000 2.083 135 R HA -0.188 4.110 4.340 -0.070 0.000 0.237 135 R C 2.263 178.596 176.300 0.055 0.000 1.137 135 R CA 1.452 57.652 56.100 0.167 0.000 0.951 135 R CB 0.029 30.442 30.300 0.188 0.000 0.851 135 R HN 0.135 nan 8.270 nan 0.000 0.434 136 K N 0.245 120.570 120.400 -0.124 0.000 2.097 136 K HA -0.082 4.197 4.320 -0.070 0.000 0.206 136 K C 1.988 178.679 176.600 0.152 0.000 1.049 136 K CA 1.360 57.586 56.287 -0.101 0.000 0.933 136 K CB -0.377 31.875 32.500 -0.413 0.000 0.717 136 K HN 0.314 nan 8.250 nan 0.000 0.442 137 A N 0.458 123.339 122.820 0.101 0.000 1.902 137 A HA -0.102 4.176 4.320 -0.070 0.000 0.217 137 A C 2.143 179.586 177.584 -0.235 0.000 1.181 137 A CA 1.109 53.038 52.037 -0.180 0.000 0.623 137 A CB -0.735 18.024 19.000 -0.402 0.000 0.818 137 A HN 0.207 nan 8.150 nan 0.000 0.443 138 F N 0.083 119.910 119.950 -0.205 0.000 2.134 138 F HA -0.224 4.263 4.527 -0.067 0.000 0.299 138 F C 2.789 178.577 175.800 -0.019 0.000 1.097 138 F CA 1.829 59.623 58.000 -0.342 0.000 1.264 138 F CB -0.288 38.349 39.000 -0.606 0.000 1.001 138 F HN 0.276 nan 8.300 nan 0.000 0.479 139 Q N -0.241 119.688 119.800 0.216 0.000 2.124 139 Q HA -0.178 4.120 4.340 -0.070 0.000 0.202 139 Q C 2.355 178.433 176.000 0.130 0.000 0.977 139 Q CA 1.546 57.471 55.803 0.204 0.000 0.850 139 Q CB -0.441 28.378 28.738 0.135 0.000 0.901 139 Q HN 0.274 nan 8.270 nan 0.000 0.429 140 V N -0.405 119.521 119.914 0.019 0.000 2.324 140 V HA -0.277 3.801 4.120 -0.070 0.000 0.250 140 V C 1.479 177.450 176.094 -0.205 0.000 1.060 140 V CA 2.037 64.246 62.300 -0.151 0.000 1.042 140 V CB -0.513 31.095 31.823 -0.359 0.000 0.650 140 V HN 0.499 nan 8.190 nan 0.000 0.450 141 W N -0.035 121.336 121.300 0.118 0.000 2.576 141 W HA -0.038 4.580 4.660 -0.069 0.000 0.275 141 W C 2.794 179.447 176.519 0.223 0.000 1.241 141 W CA 0.823 58.259 57.345 0.152 0.000 1.328 141 W CB -0.490 29.046 29.460 0.127 0.000 1.092 141 W HN 0.278 nan 8.180 nan 0.000 0.586 142 S N 0.210 116.228 115.700 0.531 0.000 2.447 142 S HA -0.164 4.264 4.470 -0.070 0.000 0.233 142 S C 1.502 176.207 174.600 0.175 0.000 1.006 142 S CA 1.122 59.520 58.200 0.330 0.000 0.957 142 S CB -0.617 62.782 63.200 0.332 0.000 0.773 142 S HN 0.195 nan 8.310 nan 0.000 0.507 143 N N 1.872 120.665 118.700 0.156 0.000 2.289 143 N HA -0.052 4.646 4.740 -0.070 0.000 0.184 143 N C 1.432 176.989 175.510 0.078 0.000 1.016 143 N CA 1.584 54.686 53.050 0.087 0.000 0.872 143 N CB -0.230 38.287 38.487 0.050 0.000 0.973 143 N HN 0.687 nan 8.380 nan 0.000 0.433 144 V N -3.679 116.307 119.914 0.120 0.000 3.253 144 V HA 0.387 4.466 4.120 -0.070 0.000 0.320 144 V C 0.329 176.515 176.094 0.153 0.000 1.442 144 V CA -0.036 62.337 62.300 0.123 0.000 1.097 144 V CB -0.055 31.847 31.823 0.131 0.000 1.008 144 V HN 0.171 nan 8.190 nan 0.000 0.463 145 T N -3.510 111.125 114.554 0.135 0.000 2.812 145 T HA 0.648 4.956 4.350 -0.070 0.000 0.294 145 T C -2.789 171.920 174.700 0.014 0.000 1.159 145 T CA -1.165 61.000 62.100 0.108 0.000 1.008 145 T CB 1.611 70.537 68.868 0.097 0.000 1.289 145 T HN -0.002 nan 8.240 nan 0.000 0.514 146 P HA 0.316 nan 4.420 nan 0.000 0.249 146 P C -0.037 177.116 177.300 -0.245 0.000 1.241 146 P CA -0.124 62.869 63.100 -0.178 0.000 0.781 146 P CB -0.160 31.360 31.700 -0.301 0.000 1.088 147 L N 0.242 121.332 121.223 -0.221 0.000 2.439 147 L HA 0.200 4.498 4.340 -0.070 0.000 0.269 147 L C 0.884 177.432 176.870 -0.537 0.000 1.179 147 L CA 0.070 54.651 54.840 -0.432 0.000 0.828 147 L CB 0.373 42.066 42.059 -0.609 0.000 1.106 147 L HN -0.195 nan 8.230 nan 0.000 0.467 148 K N 3.155 123.159 120.400 -0.659 0.000 2.345 148 K HA 0.515 4.793 4.320 -0.070 0.000 0.255 148 K C -1.217 175.050 176.600 -0.555 0.000 0.934 148 K CA -0.455 55.547 56.287 -0.475 0.000 0.801 148 K CB 2.049 34.347 32.500 -0.337 0.000 1.137 148 K HN 0.175 nan 8.250 nan 0.000 0.424 149 F N 0.340 120.278 119.950 -0.020 0.000 2.469 149 F HA 0.404 4.890 4.527 -0.069 0.000 0.332 149 F C 0.460 176.249 175.800 -0.018 0.000 1.103 149 F CA -0.519 57.433 58.000 -0.080 0.000 0.979 149 F CB 2.053 40.922 39.000 -0.217 0.000 1.137 149 F HN 0.197 nan 8.300 nan 0.000 0.463 150 S N 1.958 117.713 115.700 0.093 0.000 2.557 150 S HA 0.360 4.788 4.470 -0.070 0.000 0.291 150 S C -0.846 173.508 174.600 -0.410 0.000 1.116 150 S CA -1.051 57.111 58.200 -0.063 0.000 0.992 150 S CB 1.847 65.021 63.200 -0.044 0.000 1.028 150 S HN 0.546 nan 8.310 nan 0.000 0.484 151 K N 3.672 123.701 120.400 -0.619 0.000 2.297 151 K HA 0.475 4.753 4.320 -0.070 0.000 0.286 151 K C -0.342 176.012 176.600 -0.410 0.000 1.053 151 K CA -0.411 55.316 56.287 -0.934 0.000 0.940 151 K CB 0.206 32.293 32.500 -0.689 0.000 1.019 151 K HN 0.715 nan 8.250 nan 0.000 0.475 152 I N 1.017 121.385 120.570 -0.336 0.000 2.693 152 I HA 0.357 4.485 4.170 -0.070 0.000 0.303 152 I C -0.467 175.588 176.117 -0.102 0.000 1.025 152 I CA -0.833 60.369 61.300 -0.163 0.000 1.086 152 I CB 2.193 40.122 38.000 -0.118 0.000 1.268 152 I HN 0.657 nan 8.210 nan 0.000 0.440 153 N N 1.349 120.019 118.700 -0.050 0.000 2.205 153 N HA 0.213 4.911 4.740 -0.070 0.000 0.201 153 N C -0.831 174.684 175.510 0.007 0.000 1.128 153 N CA 0.025 53.071 53.050 -0.008 0.000 0.867 153 N CB 0.842 39.332 38.487 0.005 0.000 0.996 153 N HN 0.709 nan 8.380 nan 0.000 0.503 154 T N -0.743 113.808 114.554 -0.005 0.000 2.853 154 T HA 0.641 4.949 4.350 -0.070 0.000 0.311 154 T C -0.077 174.622 174.700 -0.001 0.000 1.307 154 T CA -0.201 61.902 62.100 0.005 0.000 1.019 154 T CB 1.953 70.824 68.868 0.005 0.000 1.264 154 T HN 0.259 nan 8.240 nan 0.000 0.497 155 G N 1.160 109.965 108.800 0.008 0.000 2.698 155 G HA2 -0.058 3.860 3.960 -0.070 0.000 0.225 155 G HA3 -0.058 3.860 3.960 -0.070 0.000 0.225 155 G C -0.467 174.441 174.900 0.014 0.000 1.345 155 G CA -0.252 44.852 45.100 0.007 0.000 0.871 155 G HN 0.932 nan 8.290 nan 0.000 0.540 156 M N 1.342 120.951 119.600 0.014 0.000 2.077 156 M HA 0.614 5.052 4.480 -0.070 0.000 0.348 156 M C 0.656 176.968 176.300 0.020 0.000 1.252 156 M CA 0.015 55.330 55.300 0.026 0.000 1.096 156 M CB 0.140 32.757 32.600 0.029 0.000 1.568 156 M HN 1.480 nan 8.290 nan 0.000 0.456 157 A N 3.946 126.784 122.820 0.031 0.000 2.264 157 A HA 0.320 4.598 4.320 -0.070 0.000 0.304 157 A C 0.491 178.099 177.584 0.041 0.000 1.100 157 A CA -0.669 51.380 52.037 0.020 0.000 0.839 157 A CB 0.497 19.518 19.000 0.035 0.000 1.121 157 A HN 0.898 nan 8.150 nan 0.000 0.496 158 D N 0.052 120.441 120.400 -0.017 0.000 2.097 158 D HA -0.044 4.554 4.640 -0.070 0.000 0.197 158 D C 0.200 176.569 176.300 0.116 0.000 0.984 158 D CA 1.700 55.670 54.000 -0.049 0.000 0.826 158 D CB 0.008 40.516 40.800 -0.487 0.000 0.973 158 D HN 0.489 nan 8.370 nan 0.000 0.460 159 I N 1.524 122.171 120.570 0.128 0.000 2.382 159 I HA 0.148 4.276 4.170 -0.070 0.000 0.285 159 I C -0.753 175.515 176.117 0.252 0.000 1.007 159 I CA -0.808 60.642 61.300 0.250 0.000 1.142 159 I CB 2.079 40.271 38.000 0.320 0.000 1.289 159 I HN -0.170 nan 8.210 nan 0.000 0.453 160 L N 8.453 129.816 121.223 0.234 0.000 2.276 160 L HA 0.451 4.749 4.340 -0.070 0.000 0.286 160 L C -0.431 176.587 176.870 0.246 0.000 1.061 160 L CA -0.181 54.790 54.840 0.218 0.000 0.807 160 L CB 1.393 43.567 42.059 0.192 0.000 1.177 160 L HN 0.267 nan 8.230 nan 0.000 0.429 161 V N 6.298 126.336 119.914 0.207 0.000 2.383 161 V HA 0.496 4.574 4.120 -0.070 0.000 0.275 161 V C -0.243 175.888 176.094 0.061 0.000 1.036 161 V CA -0.474 61.918 62.300 0.153 0.000 0.889 161 V CB 1.454 33.329 31.823 0.085 0.000 0.985 161 V HN 0.542 nan 8.190 nan 0.000 0.459 162 V N 5.494 125.442 119.914 0.056 0.000 2.656 162 V HA 0.541 4.619 4.120 -0.070 0.000 0.307 162 V C -0.820 175.159 176.094 -0.192 0.000 1.051 162 V CA -0.676 61.612 62.300 -0.020 0.000 0.893 162 V CB 2.006 33.794 31.823 -0.059 0.000 0.999 162 V HN 0.646 nan 8.190 nan 0.000 0.426 163 F N 2.877 122.833 119.950 0.008 0.000 2.427 163 F HA 0.841 5.330 4.527 -0.063 0.000 0.346 163 F C 0.493 176.299 175.800 0.011 0.000 1.120 163 F CA -0.177 57.827 58.000 0.007 0.000 1.033 163 F CB 1.823 40.794 39.000 -0.047 0.000 1.126 163 F HN 0.659 nan 8.300 nan 0.000 0.462 164 A N 3.964 126.877 122.820 0.156 0.000 2.609 164 A HA 0.921 5.200 4.320 -0.070 0.000 0.291 164 A C -1.165 176.530 177.584 0.185 0.000 1.096 164 A CA -1.115 50.980 52.037 0.098 0.000 0.684 164 A CB 1.911 20.849 19.000 -0.103 0.000 1.282 164 A HN 0.818 nan 8.150 nan 0.000 0.412 165 R N 0.350 120.978 120.500 0.212 0.000 2.854 165 R HA 0.826 5.124 4.340 -0.070 0.000 0.271 165 R C 0.654 177.148 176.300 0.323 0.000 0.994 165 R CA -0.195 56.070 56.100 0.274 0.000 0.945 165 R CB 0.950 31.357 30.300 0.179 0.000 1.194 165 R HN 2.394 nan 8.270 nan 0.000 0.476 166 G N 0.959 109.970 108.800 0.352 0.000 2.614 166 G HA2 -0.275 3.643 3.960 -0.070 0.000 0.303 166 G HA3 -0.275 3.643 3.960 -0.070 0.000 0.303 166 G C -0.084 175.010 174.900 0.323 0.000 1.270 166 G CA 0.099 45.371 45.100 0.287 0.000 0.988 166 G HN 1.078 nan 8.290 nan 0.000 0.551 167 A N 1.230 124.164 122.820 0.191 0.000 2.454 167 A HA 0.574 4.852 4.320 -0.070 0.000 0.260 167 A C 0.753 178.426 177.584 0.148 0.000 1.106 167 A CA 1.014 53.110 52.037 0.099 0.000 0.780 167 A CB -0.162 18.860 19.000 0.038 0.000 1.044 167 A HN 1.877 nan 8.150 nan 0.000 0.498 168 H N 1.754 120.840 119.070 0.026 0.000 2.885 168 H HA 0.378 4.885 4.556 -0.080 0.000 0.237 168 H C 0.680 176.021 175.328 0.022 0.000 1.229 168 H CA 0.209 56.273 56.048 0.026 0.000 0.947 168 H CB -0.413 29.363 29.762 0.025 0.000 2.223 168 H HN 1.529 nan 8.280 nan 0.000 0.628 169 G N 1.614 110.343 108.800 -0.118 0.000 2.175 169 G HA2 -0.295 3.623 3.960 -0.070 0.000 0.244 169 G HA3 -0.295 3.623 3.960 -0.070 0.000 0.244 169 G C -0.188 174.667 174.900 -0.075 0.000 0.982 169 G CA 0.417 45.481 45.100 -0.060 0.000 0.641 169 G HN 0.753 nan 8.290 nan 0.000 0.527 170 D N -0.738 119.574 120.400 -0.147 0.000 2.592 170 D HA 0.553 5.151 4.640 -0.070 0.000 0.259 170 D C 0.388 176.579 176.300 -0.181 0.000 1.144 170 D CA -0.592 53.369 54.000 -0.066 0.000 1.080 170 D CB 0.349 41.265 40.800 0.194 0.000 1.225 170 D HN -0.106 nan 8.370 nan 0.000 0.619 171 D N -1.725 118.516 120.400 -0.266 0.000 2.328 171 D HA 0.014 4.612 4.640 -0.070 0.000 0.226 171 D C -0.293 175.629 176.300 -0.630 0.000 1.066 171 D CA 0.401 54.120 54.000 -0.469 0.000 0.861 171 D CB -0.224 40.267 40.800 -0.516 0.000 0.912 171 D HN 0.402 nan 8.370 nan 0.000 0.521 172 H N 0.099 119.075 119.070 -0.157 0.000 2.791 172 H HA 0.521 5.051 4.556 -0.043 0.000 0.272 172 H C -0.118 175.140 175.328 -0.118 0.000 1.188 172 H CA -0.495 55.462 56.048 -0.153 0.000 1.436 172 H CB 1.044 30.603 29.762 -0.338 0.000 1.467 172 H HN -0.066 nan 8.280 nan 0.000 0.500 173 A N 3.091 125.907 122.820 -0.007 0.000 2.371 173 A HA 0.435 4.713 4.320 -0.070 0.000 0.257 173 A C -0.342 177.316 177.584 0.124 0.000 1.089 173 A CA -0.340 51.712 52.037 0.024 0.000 0.794 173 A CB 0.227 19.255 19.000 0.048 0.000 1.029 173 A HN 0.594 nan 8.150 nan 0.000 0.488 174 F N -0.017 120.114 119.950 0.302 0.000 2.368 174 F HA 0.320 4.794 4.527 -0.089 0.000 0.315 174 F C 0.973 176.847 175.800 0.123 0.000 1.145 174 F CA -0.292 57.816 58.000 0.180 0.000 1.095 174 F CB 1.268 40.341 39.000 0.122 0.000 1.286 174 F HN 0.696 nan 8.300 nan 0.000 0.530 175 D N -0.472 120.116 120.400 0.313 0.000 2.599 175 D HA 0.344 4.942 4.640 -0.070 0.000 0.249 175 D C 0.451 176.816 176.300 0.109 0.000 1.313 175 D CA 0.094 54.198 54.000 0.173 0.000 0.815 175 D CB 0.176 41.062 40.800 0.143 0.000 1.077 175 D HN 0.785 nan 8.370 nan 0.000 0.492 176 G N 1.106 109.970 108.800 0.106 0.000 2.741 176 G HA2 -0.271 3.647 3.960 -0.070 0.000 0.222 176 G HA3 -0.271 3.647 3.960 -0.070 0.000 0.222 176 G C -0.435 174.467 174.900 0.003 0.000 1.364 176 G CA -0.442 44.690 45.100 0.052 0.000 0.866 176 G HN 0.522 nan 8.290 nan 0.000 0.555 177 K N 0.753 121.142 120.400 -0.018 0.000 2.448 177 K HA 0.494 4.772 4.320 -0.070 0.000 0.278 177 K C 1.080 177.648 176.600 -0.053 0.000 1.009 177 K CA 1.176 57.428 56.287 -0.059 0.000 0.995 177 K CB -0.107 32.359 32.500 -0.057 0.000 0.917 177 K HN 2.579 nan 8.250 nan 0.000 0.481 178 G N 2.168 110.916 108.800 -0.086 0.000 2.760 178 G HA2 0.095 4.013 3.960 -0.070 0.000 0.246 178 G HA3 0.095 4.013 3.960 -0.070 0.000 0.246 178 G C 0.472 175.347 174.900 -0.041 0.000 1.359 178 G CA -0.431 44.630 45.100 -0.064 0.000 0.861 178 G HN 1.393 nan 8.290 nan 0.000 0.541 179 G N -0.606 108.183 108.800 -0.018 0.000 2.591 179 G HA2 -0.054 3.864 3.960 -0.070 0.000 0.298 179 G HA3 -0.054 3.864 3.960 -0.070 0.000 0.298 179 G C 0.550 175.454 174.900 0.007 0.000 1.195 179 G CA 0.725 45.830 45.100 0.008 0.000 0.989 179 G HN 1.878 nan 8.290 nan 0.000 0.551 180 I N 2.510 123.111 120.570 0.052 0.000 2.598 180 I HA 0.174 4.302 4.170 -0.070 0.000 0.284 180 I C 1.786 177.894 176.117 -0.015 0.000 1.140 180 I CA 0.380 61.730 61.300 0.084 0.000 1.420 180 I CB 0.508 38.651 38.000 0.238 0.000 1.387 180 I HN 0.471 nan 8.210 nan 0.000 0.553 181 L N 5.190 126.389 121.223 -0.040 0.000 2.357 181 L HA 0.395 4.693 4.340 -0.070 0.000 0.211 181 L C 0.764 177.582 176.870 -0.087 0.000 1.075 181 L CA 0.318 55.109 54.840 -0.082 0.000 0.830 181 L CB -0.031 42.001 42.059 -0.045 0.000 0.996 181 L HN 0.773 nan 8.230 nan 0.000 0.467 182 A N -0.798 121.977 122.820 -0.076 0.000 2.567 182 A HA 0.587 4.865 4.320 -0.070 0.000 0.291 182 A C -1.519 176.050 177.584 -0.025 0.000 1.048 182 A CA -0.601 51.316 52.037 -0.200 0.000 0.661 182 A CB 0.878 19.614 19.000 -0.439 0.000 1.288 182 A HN 0.329 nan 8.150 nan 0.000 0.424 183 H N -0.925 118.128 119.070 -0.029 0.000 3.017 183 H HA 0.890 5.394 4.556 -0.087 0.000 0.346 183 H C -0.734 174.350 175.328 -0.407 0.000 1.286 183 H CA -0.701 55.225 56.048 -0.204 0.000 1.120 183 H CB 1.738 31.338 29.762 -0.269 0.000 1.860 183 H HN 1.731 nan 8.280 nan 0.000 0.542 184 A N 1.444 124.072 122.820 -0.320 0.000 2.572 184 A HA 0.585 4.863 4.320 -0.070 0.000 0.295 184 A C -1.944 175.284 177.584 -0.594 0.000 1.072 184 A CA -0.778 51.038 52.037 -0.368 0.000 0.691 184 A CB 1.530 20.455 19.000 -0.124 0.000 1.291 184 A HN 0.434 nan 8.150 nan 0.000 0.404 185 F N 1.031 120.857 119.950 -0.205 0.000 2.399 185 F HA 0.564 5.084 4.527 -0.012 0.000 0.334 185 F C 1.365 177.084 175.800 -0.135 0.000 1.097 185 F CA 0.168 58.045 58.000 -0.205 0.000 1.076 185 F CB 1.666 40.558 39.000 -0.179 0.000 1.162 185 F HN 0.774 nan 8.300 nan 0.000 0.495 186 G N 1.900 110.693 108.800 -0.010 0.000 2.667 186 G HA2 0.333 4.251 3.960 -0.070 0.000 0.250 186 G HA3 0.333 4.251 3.960 -0.070 0.000 0.250 186 G C -2.741 172.056 174.900 -0.172 0.000 1.212 186 G CA -1.262 43.784 45.100 -0.091 0.000 0.874 186 G HN 0.327 nan 8.290 nan 0.000 0.561 187 P HA 0.344 nan 4.420 nan 0.000 0.265 187 P C 0.523 177.419 177.300 -0.673 0.000 1.187 187 P CA 1.040 63.535 63.100 -1.008 0.000 0.766 187 P CB 0.965 31.842 31.700 -1.371 0.000 0.820 188 G N 0.717 109.116 108.800 -0.668 0.000 2.337 188 G HA2 0.349 4.267 3.960 -0.070 0.000 0.298 188 G HA3 0.349 4.267 3.960 -0.070 0.000 0.298 188 G C -0.735 174.137 174.900 -0.048 0.000 1.335 188 G CA -0.342 44.596 45.100 -0.269 0.000 0.875 188 G HN 0.545 nan 8.290 nan 0.000 0.579 189 S N -0.468 115.231 115.700 -0.002 0.000 2.608 189 S HA 0.675 5.103 4.470 -0.070 0.000 0.261 189 S C 1.611 176.227 174.600 0.026 0.000 1.314 189 S CA 1.043 59.275 58.200 0.054 0.000 0.992 189 S CB 0.972 64.189 63.200 0.028 0.000 0.935 189 S HN 2.841 nan 8.310 nan 0.000 0.564 190 G N 1.394 110.217 108.800 0.039 0.000 2.596 190 G HA2 -0.346 3.572 3.960 -0.070 0.000 0.304 190 G HA3 -0.346 3.572 3.960 -0.070 0.000 0.304 190 G C 0.691 175.585 174.900 -0.010 0.000 1.189 190 G CA 0.428 45.529 45.100 0.003 0.000 0.986 190 G HN 1.230 nan 8.290 nan 0.000 0.548 191 I N 3.279 123.780 120.570 -0.116 0.000 2.756 191 I HA 0.186 4.314 4.170 -0.070 0.000 0.262 191 I C 1.980 177.978 176.117 -0.197 0.000 1.225 191 I CA 1.059 62.214 61.300 -0.242 0.000 1.472 191 I CB -0.834 36.822 38.000 -0.574 0.000 1.094 191 I HN 0.732 nan 8.210 nan 0.000 0.454 192 G N 0.195 108.943 108.800 -0.088 0.000 2.321 192 G HA2 0.256 4.174 3.960 -0.070 0.000 0.237 192 G HA3 0.256 4.174 3.960 -0.070 0.000 0.237 192 G C 1.048 176.073 174.900 0.208 0.000 1.282 192 G CA 0.232 45.342 45.100 0.017 0.000 0.886 192 G HN 0.666 nan 8.290 nan 0.000 0.528 193 G N 2.079 111.037 108.800 0.263 0.000 2.304 193 G HA2 -0.277 3.641 3.960 -0.070 0.000 0.252 193 G HA3 -0.277 3.641 3.960 -0.070 0.000 0.252 193 G C 0.322 175.422 174.900 0.335 0.000 1.014 193 G CA 0.507 45.879 45.100 0.454 0.000 0.619 193 G HN 0.827 nan 8.290 nan 0.000 0.525 194 D N 1.210 121.783 120.400 0.289 0.000 2.372 194 D HA 0.590 5.188 4.640 -0.070 0.000 0.243 194 D C 0.497 176.894 176.300 0.162 0.000 1.121 194 D CA 1.093 55.244 54.000 0.252 0.000 0.898 194 D CB 1.332 42.278 40.800 0.244 0.000 1.202 194 D HN 0.903 nan 8.370 nan 0.000 0.428 195 A N 2.398 125.303 122.820 0.141 0.000 2.335 195 A HA 0.471 4.749 4.320 -0.070 0.000 0.304 195 A C -1.007 176.616 177.584 0.065 0.000 1.118 195 A CA -0.636 51.387 52.037 -0.024 0.000 0.757 195 A CB 0.608 19.598 19.000 -0.016 0.000 1.188 195 A HN 0.668 nan 8.150 nan 0.000 0.460 196 H N 0.974 119.917 119.070 -0.211 0.000 2.489 196 H HA 0.556 5.072 4.556 -0.066 0.000 0.343 196 H C -1.538 173.485 175.328 -0.508 0.000 1.086 196 H CA -0.474 55.476 56.048 -0.164 0.000 1.198 196 H CB 1.828 31.634 29.762 0.074 0.000 1.490 196 H HN 0.594 nan 8.280 nan 0.000 0.504 197 F N 1.084 120.877 119.950 -0.263 0.000 2.482 197 F HA 0.092 4.592 4.527 -0.045 0.000 0.331 197 F C 0.287 175.873 175.800 -0.355 0.000 1.115 197 F CA -0.995 56.721 58.000 -0.474 0.000 0.955 197 F CB 1.403 39.725 39.000 -1.129 0.000 1.136 197 F HN 0.512 nan 8.300 nan 0.000 0.452 198 D N 2.618 122.731 120.400 -0.478 0.000 2.346 198 D HA -0.013 4.585 4.640 -0.070 0.000 0.260 198 D C 1.032 177.422 176.300 0.150 0.000 1.252 198 D CA 0.318 53.872 54.000 -0.743 0.000 0.895 198 D CB 1.005 41.139 40.800 -1.111 0.000 1.097 198 D HN 0.576 nan 8.370 nan 0.000 0.489 199 E N 2.491 122.816 120.200 0.208 0.000 2.338 199 E HA -0.135 4.173 4.350 -0.070 0.000 0.197 199 E C 0.650 177.352 176.600 0.169 0.000 1.007 199 E CA 0.871 57.464 56.400 0.322 0.000 0.849 199 E CB 0.149 29.997 29.700 0.245 0.000 0.774 199 E HN 0.427 nan 8.360 nan 0.000 0.506 200 D N 0.553 120.992 120.400 0.066 0.000 2.371 200 D HA -0.056 4.542 4.640 -0.070 0.000 0.221 200 D C 0.054 176.307 176.300 -0.079 0.000 0.986 200 D CA 0.452 54.459 54.000 0.011 0.000 0.899 200 D CB 0.081 40.891 40.800 0.016 0.000 0.902 200 D HN 0.226 nan 8.370 nan 0.000 0.530 201 E N -0.049 120.036 120.200 -0.193 0.000 2.345 201 E HA 0.143 4.451 4.350 -0.070 0.000 0.259 201 E C -0.381 175.935 176.600 -0.474 0.000 1.117 201 E CA -0.546 55.567 56.400 -0.478 0.000 0.913 201 E CB 0.785 29.892 29.700 -0.989 0.000 1.057 201 E HN -0.049 nan 8.360 nan 0.000 0.432 202 F N 1.631 121.203 119.950 -0.630 0.000 2.308 202 F HA 0.273 4.757 4.527 -0.071 0.000 0.370 202 F C -1.011 174.486 175.800 -0.504 0.000 1.100 202 F CA -1.184 56.562 58.000 -0.424 0.000 1.108 202 F CB 0.299 39.158 39.000 -0.235 0.000 1.293 202 F HN 0.305 nan 8.300 nan 0.000 0.478 203 W N 4.969 125.926 121.300 -0.571 0.000 2.238 203 W HA 0.479 5.089 4.660 -0.083 0.000 0.321 203 W C 0.377 176.503 176.519 -0.656 0.000 1.293 203 W CA -0.159 56.909 57.345 -0.461 0.000 1.204 203 W CB 1.251 30.541 29.460 -0.283 0.000 1.167 203 W HN 0.605 nan 8.180 nan 0.000 0.553 204 T N -2.263 112.156 114.554 -0.225 0.000 2.812 204 T HA 0.345 4.653 4.350 -0.070 0.000 0.294 204 T C 0.641 175.245 174.700 -0.160 0.000 1.159 204 T CA -0.322 61.569 62.100 -0.350 0.000 1.008 204 T CB 1.374 69.803 68.868 -0.731 0.000 1.289 204 T HN 0.417 nan 8.240 nan 0.000 0.514 205 T N -1.495 112.974 114.554 -0.140 0.000 3.129 205 T HA 0.207 4.515 4.350 -0.070 0.000 0.251 205 T C 0.849 175.625 174.700 0.127 0.000 1.117 205 T CA 0.531 62.664 62.100 0.054 0.000 1.034 205 T CB -0.813 68.139 68.868 0.140 0.000 0.968 205 T HN 0.941 nan 8.240 nan 0.000 0.526 206 H N -0.486 118.642 119.070 0.097 0.000 3.766 206 H HA 0.511 5.027 4.556 -0.068 0.000 0.346 206 H C 1.048 176.280 175.328 -0.161 0.000 1.689 206 H CA -0.043 56.023 56.048 0.031 0.000 1.205 206 H CB 0.608 30.364 29.762 -0.010 0.000 1.575 206 H HN 0.115 nan 8.280 nan 0.000 0.704 207 S N -0.417 115.106 115.700 -0.295 0.000 2.527 207 S HA 0.152 4.580 4.470 -0.070 0.000 0.222 207 S C 1.203 175.695 174.600 -0.180 0.000 0.985 207 S CA 0.099 57.825 58.200 -0.790 0.000 0.921 207 S CB -0.631 62.016 63.200 -0.922 0.000 0.772 207 S HN 0.799 nan 8.310 nan 0.000 0.529 208 G N 0.487 109.350 108.800 0.106 0.000 2.569 208 G HA2 0.480 4.398 3.960 -0.070 0.000 0.249 208 G HA3 0.480 4.398 3.960 -0.070 0.000 0.249 208 G C 0.862 175.762 174.900 0.001 0.000 1.216 208 G CA -0.135 45.037 45.100 0.120 0.000 0.845 208 G HN 1.018 nan 8.290 nan 0.000 0.568 209 G N -0.045 108.797 108.800 0.070 0.000 2.614 209 G HA2 -0.156 3.762 3.960 -0.070 0.000 0.303 209 G HA3 -0.156 3.762 3.960 -0.070 0.000 0.303 209 G C 0.239 175.057 174.900 -0.137 0.000 1.270 209 G CA 0.709 45.818 45.100 0.016 0.000 0.988 209 G HN 1.403 nan 8.290 nan 0.000 0.551 210 T N 1.665 116.016 114.554 -0.338 0.000 2.792 210 T HA 0.469 4.777 4.350 -0.070 0.000 0.280 210 T C 0.181 174.793 174.700 -0.147 0.000 0.990 210 T CA -0.440 61.360 62.100 -0.499 0.000 0.960 210 T CB 1.357 69.657 68.868 -0.947 0.000 0.939 210 T HN 0.710 nan 8.240 nan 0.000 0.439 211 N N 3.175 121.952 118.700 0.128 0.000 2.452 211 N HA 0.018 4.716 4.740 -0.070 0.000 0.266 211 N C 0.918 176.634 175.510 0.342 0.000 1.175 211 N CA -0.306 52.921 53.050 0.295 0.000 0.945 211 N CB 0.845 39.640 38.487 0.513 0.000 1.063 211 N HN 0.450 nan 8.380 nan 0.000 0.472 212 L N 6.724 128.130 121.223 0.305 0.000 2.027 212 L HA -0.061 4.237 4.340 -0.070 0.000 0.206 212 L C 1.952 178.849 176.870 0.045 0.000 1.074 212 L CA 1.643 56.577 54.840 0.157 0.000 0.745 212 L CB -0.997 41.054 42.059 -0.012 0.000 0.898 212 L HN 0.690 nan 8.230 nan 0.000 0.433 213 F N -0.269 119.656 119.950 -0.041 0.000 2.065 213 F HA -0.287 4.202 4.527 -0.063 0.000 0.298 213 F C 2.048 177.762 175.800 -0.143 0.000 1.112 213 F CA 2.132 60.057 58.000 -0.125 0.000 1.212 213 F CB -0.333 38.588 39.000 -0.130 0.000 0.975 213 F HN 0.066 nan 8.300 nan 0.000 0.476 214 L N -0.213 120.836 121.223 -0.290 0.000 2.046 214 L HA -0.222 4.076 4.340 -0.070 0.000 0.208 214 L C 2.402 179.158 176.870 -0.189 0.000 1.077 214 L CA 1.840 56.412 54.840 -0.446 0.000 0.747 214 L CB -1.186 40.835 42.059 -0.065 0.000 0.896 214 L HN 0.212 nan 8.230 nan 0.000 0.432 215 T N -0.121 114.477 114.554 0.073 0.000 2.746 215 T HA -0.148 4.160 4.350 -0.070 0.000 0.267 215 T C 2.002 176.791 174.700 0.149 0.000 1.039 215 T CA 1.261 63.472 62.100 0.186 0.000 1.142 215 T CB -0.230 68.865 68.868 0.379 0.000 0.866 215 T HN 0.441 nan 8.240 nan 0.000 0.444 216 A N 0.999 123.842 122.820 0.039 0.000 1.933 216 A HA -0.018 4.260 4.320 -0.070 0.000 0.218 216 A C 2.569 180.049 177.584 -0.173 0.000 1.175 216 A CA 1.106 53.133 52.037 -0.017 0.000 0.628 216 A CB -0.954 17.913 19.000 -0.222 0.000 0.814 216 A HN 0.354 nan 8.150 nan 0.000 0.444 217 V N -0.482 119.230 119.914 -0.337 0.000 2.287 217 V HA -0.322 3.756 4.120 -0.070 0.000 0.248 217 V C 2.449 178.628 176.094 0.140 0.000 1.053 217 V CA 2.565 64.731 62.300 -0.224 0.000 1.027 217 V CB -1.026 30.413 31.823 -0.640 0.000 0.646 217 V HN 0.867 nan 8.190 nan 0.000 0.447 218 H N 0.180 119.231 119.070 -0.031 0.000 2.319 218 H HA -0.156 4.343 4.556 -0.095 0.000 0.299 218 H C 2.354 177.610 175.328 -0.120 0.000 1.092 218 H CA 2.019 58.064 56.048 -0.006 0.000 1.302 218 H CB 0.126 29.898 29.762 0.016 0.000 1.373 218 H HN 0.328 nan 8.280 nan 0.000 0.497 219 E N 0.443 120.680 120.200 0.062 0.000 2.077 219 E HA -0.131 4.177 4.350 -0.070 0.000 0.193 219 E C 2.539 179.060 176.600 -0.132 0.000 0.989 219 E CA 1.114 57.502 56.400 -0.021 0.000 0.800 219 E CB -0.237 29.383 29.700 -0.134 0.000 0.746 219 E HN 0.621 nan 8.360 nan 0.000 0.452 220 I N 0.879 121.338 120.570 -0.186 0.000 2.361 220 I HA -0.178 3.950 4.170 -0.070 0.000 0.251 220 I C 2.430 178.266 176.117 -0.469 0.000 1.133 220 I CA 1.105 62.215 61.300 -0.316 0.000 1.413 220 I CB -0.543 37.141 38.000 -0.528 0.000 1.073 220 I HN 0.108 nan 8.210 nan 0.000 0.424 221 G N 0.439 108.903 108.800 -0.559 0.000 2.476 221 G HA2 -0.283 3.635 3.960 -0.070 0.000 0.218 221 G HA3 -0.283 3.635 3.960 -0.070 0.000 0.218 221 G C 1.510 176.101 174.900 -0.515 0.000 1.164 221 G CA 0.917 45.496 45.100 -0.869 0.000 0.768 221 G HN 0.362 nan 8.290 nan 0.000 0.560 222 H N 0.774 119.643 119.070 -0.335 0.000 2.353 222 H HA -0.009 4.538 4.556 -0.015 0.000 0.300 222 H C 3.024 178.249 175.328 -0.172 0.000 1.090 222 H CA 1.397 57.286 56.048 -0.265 0.000 1.327 222 H CB -0.568 29.036 29.762 -0.264 0.000 1.383 222 H HN 0.294 nan 8.280 nan 0.000 0.508 223 S N 0.504 116.211 115.700 0.011 0.000 2.440 223 S HA -0.056 4.372 4.470 -0.070 0.000 0.238 223 S C 2.163 176.916 174.600 0.253 0.000 1.010 223 S CA 0.622 58.903 58.200 0.134 0.000 0.972 223 S CB -0.099 63.202 63.200 0.169 0.000 0.774 223 S HN 0.297 nan 8.310 nan 0.000 0.501 224 L N -0.119 121.165 121.223 0.101 0.000 2.567 224 L HA 0.285 4.583 4.340 -0.070 0.000 0.225 224 L C 1.646 178.603 176.870 0.145 0.000 1.119 224 L CA 0.442 55.417 54.840 0.225 0.000 0.871 224 L CB -0.061 42.008 42.059 0.015 0.000 1.036 224 L HN 0.486 nan 8.230 nan 0.000 0.459 225 G N 0.110 108.899 108.800 -0.018 0.000 2.175 225 G HA2 -0.185 3.733 3.960 -0.070 0.000 0.182 225 G HA3 -0.185 3.733 3.960 -0.070 0.000 0.182 225 G C 0.090 174.942 174.900 -0.081 0.000 1.003 225 G CA -0.600 44.457 45.100 -0.071 0.000 0.666 225 G HN 0.108 nan 8.290 nan 0.000 0.506 226 L N 1.060 122.216 121.223 -0.113 0.000 2.417 226 L HA 0.604 4.902 4.340 -0.070 0.000 0.268 226 L C 1.436 178.273 176.870 -0.055 0.000 1.158 226 L CA 0.115 54.884 54.840 -0.118 0.000 0.819 226 L CB 0.943 42.870 42.059 -0.219 0.000 1.112 226 L HN 0.223 nan 8.230 nan 0.000 0.458 227 G N 0.100 108.869 108.800 -0.051 0.000 2.642 227 G HA2 0.354 4.272 3.960 -0.070 0.000 0.291 227 G HA3 0.354 4.272 3.960 -0.070 0.000 0.291 227 G C -0.751 174.146 174.900 -0.005 0.000 1.345 227 G CA -0.570 44.497 45.100 -0.055 0.000 1.043 227 G HN 0.639 nan 8.290 nan 0.000 0.528 228 H N -1.125 117.997 119.070 0.087 0.000 2.615 228 H HA 0.420 4.901 4.556 -0.126 0.000 0.363 228 H C 0.246 175.619 175.328 0.075 0.000 1.148 228 H CA 0.076 56.173 56.048 0.081 0.000 1.401 228 H CB 1.377 31.190 29.762 0.084 0.000 1.461 228 H HN 0.402 nan 8.280 nan 0.000 0.588 229 S N 0.290 116.149 115.700 0.265 0.000 2.549 229 S HA 0.105 4.533 4.470 -0.070 0.000 0.297 229 S C 1.019 175.784 174.600 0.276 0.000 1.115 229 S CA -0.455 57.878 58.200 0.223 0.000 1.059 229 S CB 0.976 64.306 63.200 0.217 0.000 1.046 229 S HN 0.740 nan 8.310 nan 0.000 0.506 230 S N 1.980 117.820 115.700 0.233 0.000 2.562 230 S HA 0.067 4.495 4.470 -0.070 0.000 0.221 230 S C 0.263 175.045 174.600 0.304 0.000 0.975 230 S CA -0.071 58.297 58.200 0.279 0.000 0.918 230 S CB -0.272 63.025 63.200 0.163 0.000 0.772 230 S HN 0.738 nan 8.310 nan 0.000 0.531 231 D N 3.338 123.865 120.400 0.212 0.000 2.325 231 D HA 0.237 4.835 4.640 -0.070 0.000 0.251 231 D C -1.466 174.719 176.300 -0.192 0.000 1.196 231 D CA -2.320 51.696 54.000 0.027 0.000 0.866 231 D CB 1.657 42.475 40.800 0.030 0.000 1.101 231 D HN 0.054 nan 8.370 nan 0.000 0.476 232 P HA -0.122 nan 4.420 nan 0.000 0.225 232 P C 0.716 177.708 177.300 -0.513 0.000 1.148 232 P CA 0.798 63.182 63.100 -1.193 0.000 0.779 232 P CB 0.387 31.563 31.700 -0.873 0.000 0.780 233 K N -0.480 119.767 120.400 -0.254 0.000 2.432 233 K HA 0.159 4.437 4.320 -0.070 0.000 0.196 233 K C 1.160 177.731 176.600 -0.048 0.000 1.038 233 K CA 0.096 56.303 56.287 -0.132 0.000 0.986 233 K CB 0.036 32.474 32.500 -0.103 0.000 0.782 233 K HN 0.096 nan 8.250 nan 0.000 0.485 234 A N 1.176 124.004 122.820 0.013 0.000 2.354 234 A HA 0.116 4.394 4.320 -0.070 0.000 0.269 234 A C 1.243 178.947 177.584 0.201 0.000 1.109 234 A CA -0.303 51.800 52.037 0.111 0.000 0.800 234 A CB 1.106 20.201 19.000 0.157 0.000 1.045 234 A HN 0.000 nan 8.150 nan 0.000 0.489 235 V N 2.595 122.643 119.914 0.224 0.000 2.626 235 V HA -0.135 3.943 4.120 -0.070 0.000 0.252 235 V C 1.567 177.896 176.094 0.392 0.000 1.067 235 V CA 1.778 64.260 62.300 0.303 0.000 1.081 235 V CB -0.437 31.586 31.823 0.333 0.000 0.686 235 V HN 0.788 nan 8.190 nan 0.000 0.468 236 M N -0.759 119.025 119.600 0.308 0.000 2.618 236 M HA 0.160 4.598 4.480 -0.070 0.000 0.240 236 M C 0.511 177.030 176.300 0.364 0.000 1.123 236 M CA -0.286 55.158 55.300 0.240 0.000 1.060 236 M CB -1.220 31.442 32.600 0.104 0.000 1.535 236 M HN 0.350 nan 8.290 nan 0.000 0.507 237 F N 4.980 125.038 119.950 0.180 0.000 2.506 237 F HA 0.212 4.713 4.527 -0.043 0.000 0.371 237 F C -1.516 174.290 175.800 0.010 0.000 1.078 237 F CA -2.156 55.889 58.000 0.076 0.000 1.195 237 F CB 0.727 39.753 39.000 0.043 0.000 1.099 237 F HN -0.007 nan 8.300 nan 0.000 0.548 238 P HA 0.086 nan 4.420 nan 0.000 0.226 238 P C -0.994 176.022 177.300 -0.474 0.000 1.758 238 P CA 0.045 62.766 63.100 -0.631 0.000 0.896 238 P CB -0.139 30.954 31.700 -1.010 0.000 1.784 239 T N 0.617 115.009 114.554 -0.271 0.000 2.881 239 T HA 0.173 4.481 4.350 -0.070 0.000 0.291 239 T C -0.919 173.835 174.700 0.089 0.000 0.990 239 T CA -0.421 61.660 62.100 -0.032 0.000 0.976 239 T CB 0.656 69.588 68.868 0.105 0.000 0.970 239 T HN 0.015 nan 8.240 nan 0.000 0.438 240 Y N 3.768 124.048 120.300 -0.033 0.000 2.620 240 Y HA 0.389 4.894 4.550 -0.075 0.000 0.330 240 Y C 0.293 176.227 175.900 0.057 0.000 1.186 240 Y CA 0.237 58.336 58.100 -0.001 0.000 1.467 240 Y CB 0.411 38.861 38.460 -0.017 0.000 1.262 240 Y HN 0.500 nan 8.280 nan 0.000 0.550 241 K N 6.770 126.712 120.400 -0.763 0.000 2.588 241 K HA 0.148 4.426 4.320 -0.070 0.000 0.250 241 K C -2.038 174.175 176.600 -0.645 0.000 0.972 241 K CA -0.828 55.134 56.287 -0.541 0.000 0.821 241 K CB 0.847 33.239 32.500 -0.179 0.000 1.249 241 K HN 0.711 nan 8.250 nan 0.000 0.442 242 Y N 4.385 124.352 120.300 -0.555 0.000 2.526 242 Y HA 0.232 4.739 4.550 -0.072 0.000 0.330 242 Y C -0.434 175.412 175.900 -0.089 0.000 1.156 242 Y CA 0.390 58.346 58.100 -0.240 0.000 1.419 242 Y CB 0.606 39.053 38.460 -0.023 0.000 1.250 242 Y HN 0.283 nan 8.280 nan 0.000 0.540 243 V N 3.304 122.747 119.914 -0.786 0.000 2.914 243 V HA 0.359 4.437 4.120 -0.070 0.000 0.314 243 V C -0.388 175.185 176.094 -0.867 0.000 1.084 243 V CA -1.345 60.632 62.300 -0.539 0.000 0.963 243 V CB 1.846 33.570 31.823 -0.165 0.000 1.025 243 V HN 0.746 nan 8.190 nan 0.000 0.432 244 D N 2.085 122.279 120.400 -0.343 0.000 2.479 244 D HA -0.006 4.592 4.640 -0.070 0.000 0.257 244 D C 1.205 177.479 176.300 -0.044 0.000 1.230 244 D CA 0.626 54.567 54.000 -0.098 0.000 0.912 244 D CB 1.001 41.832 40.800 0.052 0.000 1.130 244 D HN 0.753 nan 8.370 nan 0.000 0.515 245 I N 2.096 122.671 120.570 0.008 0.000 2.676 245 I HA -0.134 3.994 4.170 -0.070 0.000 0.259 245 I C 1.470 177.590 176.117 0.005 0.000 1.194 245 I CA 0.727 62.059 61.300 0.054 0.000 1.473 245 I CB -0.328 37.704 38.000 0.053 0.000 1.096 245 I HN 0.184 nan 8.210 nan 0.000 0.443 246 N N 1.039 119.758 118.700 0.032 0.000 2.396 246 N HA -0.072 4.627 4.740 -0.070 0.000 0.180 246 N C 1.293 176.821 175.510 0.031 0.000 1.028 246 N CA 1.764 54.823 53.050 0.015 0.000 0.893 246 N CB -0.207 38.303 38.487 0.038 0.000 0.967 246 N HN 0.705 nan 8.380 nan 0.000 0.440 247 T N -2.911 111.676 114.554 0.055 0.000 3.145 247 T HA 0.177 4.485 4.350 -0.070 0.000 0.281 247 T C 0.145 174.875 174.700 0.049 0.000 1.003 247 T CA -0.683 61.439 62.100 0.037 0.000 0.901 247 T CB -0.758 68.119 68.868 0.015 0.000 1.112 247 T HN 0.012 nan 8.240 nan 0.000 0.535 248 F N 3.426 123.364 119.950 -0.019 0.000 2.607 248 F HA 0.460 4.944 4.527 -0.071 0.000 0.374 248 F C 0.340 176.132 175.800 -0.014 0.000 1.104 248 F CA -0.280 57.722 58.000 0.003 0.000 1.296 248 F CB 0.444 39.521 39.000 0.129 0.000 1.085 248 F HN 0.053 nan 8.300 nan 0.000 0.584 249 R N 6.289 126.133 120.500 -1.095 0.000 2.673 249 R HA 0.432 4.730 4.340 -0.070 0.000 0.281 249 R C -1.186 174.418 176.300 -1.160 0.000 0.991 249 R CA -1.235 54.327 56.100 -0.898 0.000 0.896 249 R CB 1.793 31.848 30.300 -0.407 0.000 1.201 249 R HN 0.652 nan 8.270 nan 0.000 0.457 250 L N 1.964 122.748 121.223 -0.732 0.000 2.506 250 L HA 0.036 4.334 4.340 -0.070 0.000 0.281 250 L C 1.050 177.752 176.870 -0.279 0.000 1.228 250 L CA 0.230 54.815 54.840 -0.425 0.000 0.850 250 L CB 0.439 42.332 42.059 -0.277 0.000 1.110 250 L HN 0.758 nan 8.230 nan 0.000 0.496 251 S N 1.771 117.374 115.700 -0.162 0.000 2.600 251 S HA 0.285 4.713 4.470 -0.070 0.000 0.265 251 S C 1.108 175.678 174.600 -0.050 0.000 1.325 251 S CA -0.239 57.903 58.200 -0.097 0.000 1.002 251 S CB 1.490 64.661 63.200 -0.048 0.000 0.921 251 S HN 0.695 nan 8.310 nan 0.000 0.554 252 A N 0.759 123.557 122.820 -0.037 0.000 1.940 252 A HA -0.131 4.147 4.320 -0.070 0.000 0.219 252 A C 1.785 179.381 177.584 0.020 0.000 1.176 252 A CA 2.115 54.145 52.037 -0.011 0.000 0.631 252 A CB -1.445 17.547 19.000 -0.013 0.000 0.814 252 A HN 1.018 nan 8.150 nan 0.000 0.446 253 D N -0.318 120.098 120.400 0.027 0.000 2.117 253 D HA -0.151 4.447 4.640 -0.070 0.000 0.197 253 D C 1.361 177.716 176.300 0.092 0.000 0.987 253 D CA 1.515 55.548 54.000 0.055 0.000 0.829 253 D CB -0.081 40.753 40.800 0.057 0.000 0.961 253 D HN 0.413 nan 8.370 nan 0.000 0.460 254 D N -0.118 120.346 120.400 0.107 0.000 2.117 254 D HA -0.122 4.476 4.640 -0.070 0.000 0.197 254 D C 2.290 178.725 176.300 0.225 0.000 0.987 254 D CA 0.706 54.824 54.000 0.196 0.000 0.829 254 D CB -0.157 40.755 40.800 0.186 0.000 0.961 254 D HN 0.392 nan 8.370 nan 0.000 0.460 255 I N 0.736 121.386 120.570 0.133 0.000 2.252 255 I HA -0.215 3.913 4.170 -0.070 0.000 0.245 255 I C 2.667 178.861 176.117 0.130 0.000 1.102 255 I CA 0.824 62.205 61.300 0.134 0.000 1.385 255 I CB -0.123 37.913 38.000 0.061 0.000 1.064 255 I HN -0.114 nan 8.210 nan 0.000 0.414 256 R N 0.671 121.227 120.500 0.094 0.000 2.083 256 R HA -0.159 4.139 4.340 -0.070 0.000 0.237 256 R C 2.419 178.774 176.300 0.091 0.000 1.137 256 R CA 1.715 57.862 56.100 0.078 0.000 0.951 256 R CB -0.815 29.519 30.300 0.056 0.000 0.851 256 R HN 0.478 nan 8.270 nan 0.000 0.434 257 G N 1.037 109.901 108.800 0.107 0.000 2.459 257 G HA2 -0.291 3.627 3.960 -0.070 0.000 0.217 257 G HA3 -0.291 3.627 3.960 -0.070 0.000 0.217 257 G C 1.315 176.280 174.900 0.109 0.000 1.183 257 G CA 0.779 45.936 45.100 0.095 0.000 0.776 257 G HN 0.250 nan 8.290 nan 0.000 0.552 258 I N 0.508 121.190 120.570 0.186 0.000 2.439 258 I HA -0.028 4.100 4.170 -0.070 0.000 0.251 258 I C 2.660 178.923 176.117 0.244 0.000 1.139 258 I CA 1.052 62.492 61.300 0.234 0.000 1.438 258 I CB -0.108 38.113 38.000 0.369 0.000 1.085 258 I HN 0.236 nan 8.210 nan 0.000 0.427 259 Q N -0.632 119.281 119.800 0.189 0.000 2.472 259 Q HA -0.061 4.237 4.340 -0.070 0.000 0.208 259 Q C 2.118 178.171 176.000 0.087 0.000 0.958 259 Q CA 1.056 56.949 55.803 0.150 0.000 0.932 259 Q CB -0.108 28.704 28.738 0.123 0.000 1.007 259 Q HN 0.644 nan 8.270 nan 0.000 0.508 260 S N -0.317 115.420 115.700 0.061 0.000 2.489 260 S HA 0.006 4.434 4.470 -0.070 0.000 0.228 260 S C 1.677 176.250 174.600 -0.046 0.000 0.995 260 S CA 0.470 58.676 58.200 0.011 0.000 0.934 260 S CB 0.021 63.225 63.200 0.007 0.000 0.771 260 S HN 0.306 nan 8.310 nan 0.000 0.522 261 L N -1.542 119.638 121.223 -0.073 0.000 2.425 261 L HA 0.424 4.722 4.340 -0.070 0.000 0.215 261 L C -0.146 176.403 176.870 -0.535 0.000 1.065 261 L CA 0.161 54.808 54.840 -0.321 0.000 0.842 261 L CB 0.125 41.947 42.059 -0.395 0.000 1.033 261 L HN 0.261 nan 8.230 nan 0.000 0.474 262 Y N -0.469 119.870 120.300 0.065 0.000 2.545 262 Y HA 0.634 5.140 4.550 -0.074 0.000 0.348 262 Y C 0.786 176.733 175.900 0.079 0.000 1.002 262 Y CA -0.664 57.489 58.100 0.088 0.000 1.039 262 Y CB 1.375 39.905 38.460 0.117 0.000 1.271 262 Y HN 0.104 nan 8.280 nan 0.000 0.467 263 G N 0.000 108.944 108.800 0.241 0.000 5.446 263 G HA2 0.000 3.918 3.960 -0.070 0.000 0.244 263 G HA3 0.000 3.918 3.960 -0.070 0.000 0.244 263 G CA 0.000 45.183 45.100 0.138 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925