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 3a78_1_A DATA FIRST_RESID 118 DATA SEQUENCE DSLRPKLSEE QQRIIAILLD AHHKTYDPTY SDFCQFRPPV RVNDGGGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSV DATA SEQUENCE TLELSQLSML PHLADLVSYS IQKVIGFAKM IPGFRDLTSE DQIVLLKSSA DATA SEQUENCE IEVIMLRSNE SFTMDDMSWT CGNQDYKYRV SDVTKAGHSL ELIEPLIKFQ DATA SEQUENCE VGLKKLNLHE EEHVLLMAIC IVSPDRPGVQ DAALIEAIQD RLSNTLQTYI DATA SEQUENCE RCRHPPPGSH LLYAKMIQKL ADLRSLNEEH SKQYRCLSFQ PECSMKLTPL DATA SEQUENCE VLEVFG 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 118 D HA 0.000 nan 4.640 nan 0.000 0.175 118 D C 0.000 176.302 176.300 0.003 0.000 2.045 118 D CA 0.000 54.003 54.000 0.005 0.000 0.868 118 D CB 0.000 40.804 40.800 0.008 0.000 0.688 119 S N 2.404 118.106 115.700 0.004 0.000 2.546 119 S HA 0.259 4.732 4.470 0.004 0.000 0.290 119 S C 0.602 175.198 174.600 -0.006 0.000 1.262 119 S CA -0.226 57.973 58.200 -0.001 0.000 1.083 119 S CB 0.142 63.342 63.200 -0.000 0.000 0.859 119 S HN 0.304 nan 8.310 nan 0.000 0.495 120 L N 3.106 124.323 121.223 -0.009 0.000 2.483 120 L HA 0.191 4.534 4.340 0.004 0.000 0.276 120 L C 1.125 177.985 176.870 -0.016 0.000 1.213 120 L CA 0.191 55.024 54.840 -0.011 0.000 0.843 120 L CB 0.148 42.200 42.059 -0.012 0.000 1.107 120 L HN 0.676 nan 8.230 nan 0.000 0.487 121 R N 2.525 123.015 120.500 -0.016 0.000 2.724 121 R HA 0.287 4.630 4.340 0.004 0.000 0.284 121 R C -2.300 173.988 176.300 -0.021 0.000 1.481 121 R CA -1.572 54.515 56.100 -0.022 0.000 1.652 121 R CB 0.216 30.503 30.300 -0.022 0.000 1.175 121 R HN 0.408 nan 8.270 nan 0.000 0.613 122 P HA -0.003 nan 4.420 nan 0.000 0.268 122 P C -0.587 176.704 177.300 -0.015 0.000 1.205 122 P CA -0.032 63.059 63.100 -0.016 0.000 0.771 122 P CB 0.903 32.593 31.700 -0.016 0.000 0.858 123 K N 1.780 122.174 120.400 -0.009 0.000 2.295 123 K HA 0.225 4.547 4.320 0.004 0.000 0.270 123 K C 0.347 176.950 176.600 0.005 0.000 1.011 123 K CA -0.627 55.658 56.287 -0.005 0.000 0.953 123 K CB 0.216 32.716 32.500 -0.001 0.000 0.956 123 K HN 0.397 nan 8.250 nan 0.000 0.477 124 L N 2.539 123.771 121.223 0.016 0.000 2.540 124 L HA -0.063 4.279 4.340 0.004 0.000 0.276 124 L C 0.727 177.613 176.870 0.027 0.000 1.212 124 L CA -0.005 54.855 54.840 0.035 0.000 0.893 124 L CB 0.163 42.262 42.059 0.067 0.000 1.138 124 L HN 0.725 nan 8.230 nan 0.000 0.491 125 S N 1.048 116.762 115.700 0.024 0.000 2.564 125 S HA 0.038 4.511 4.470 0.004 0.000 0.278 125 S C 0.965 175.579 174.600 0.023 0.000 1.333 125 S CA -0.641 57.570 58.200 0.018 0.000 1.048 125 S CB 1.503 64.711 63.200 0.013 0.000 0.900 125 S HN 0.694 nan 8.310 nan 0.000 0.505 126 E N 1.797 122.009 120.200 0.019 0.000 2.149 126 E HA -0.336 4.016 4.350 0.004 0.000 0.215 126 E C 1.735 178.348 176.600 0.022 0.000 1.055 126 E CA 2.449 58.861 56.400 0.021 0.000 0.870 126 E CB -0.602 29.108 29.700 0.016 0.000 0.764 126 E HN 0.942 nan 8.360 nan 0.000 0.463 127 E N -0.378 119.831 120.200 0.016 0.000 2.086 127 E HA -0.340 4.012 4.350 0.004 0.000 0.200 127 E C 2.199 178.809 176.600 0.017 0.000 1.012 127 E CA 1.905 58.313 56.400 0.013 0.000 0.812 127 E CB -0.193 29.513 29.700 0.009 0.000 0.743 127 E HN 0.490 nan 8.360 nan 0.000 0.453 128 Q N -0.246 119.568 119.800 0.023 0.000 2.124 128 Q HA -0.202 4.140 4.340 0.004 0.000 0.202 128 Q C 2.341 178.367 176.000 0.044 0.000 0.977 128 Q CA 1.612 57.434 55.803 0.032 0.000 0.850 128 Q CB -0.038 28.724 28.738 0.040 0.000 0.901 128 Q HN 0.434 nan 8.270 nan 0.000 0.429 129 Q N 0.158 119.986 119.800 0.047 0.000 2.084 129 Q HA -0.176 4.166 4.340 0.004 0.000 0.202 129 Q C 2.113 178.137 176.000 0.040 0.000 0.978 129 Q CA 1.125 56.961 55.803 0.055 0.000 0.844 129 Q CB -0.136 28.633 28.738 0.052 0.000 0.898 129 Q HN 0.240 nan 8.270 nan 0.000 0.426 130 R N 0.765 121.281 120.500 0.027 0.000 2.073 130 R HA -0.131 4.211 4.340 0.004 0.000 0.234 130 R C 2.161 178.466 176.300 0.009 0.000 1.134 130 R CA 1.155 57.265 56.100 0.018 0.000 0.952 130 R CB -0.201 30.107 30.300 0.013 0.000 0.850 130 R HN 0.223 nan 8.270 nan 0.000 0.433 131 I N 0.686 121.259 120.570 0.006 0.000 2.151 131 I HA -0.345 3.827 4.170 0.004 0.000 0.243 131 I C 2.277 178.387 176.117 -0.012 0.000 1.080 131 I CA 1.530 62.825 61.300 -0.007 0.000 1.339 131 I CB -0.260 37.738 38.000 -0.003 0.000 1.039 131 I HN 0.245 nan 8.210 nan 0.000 0.409 132 I N 0.625 121.195 120.570 0.001 0.000 2.179 132 I HA -0.307 3.865 4.170 0.004 0.000 0.242 132 I C 2.795 178.910 176.117 -0.003 0.000 1.088 132 I CA 1.418 62.712 61.300 -0.010 0.000 1.357 132 I CB -0.516 37.485 38.000 0.002 0.000 1.051 132 I HN 0.205 nan 8.210 nan 0.000 0.409 133 A N 0.986 123.815 122.820 0.016 0.000 1.902 133 A HA -0.184 4.138 4.320 0.004 0.000 0.217 133 A C 2.306 179.895 177.584 0.010 0.000 1.181 133 A CA 1.580 53.632 52.037 0.025 0.000 0.623 133 A CB -0.838 18.183 19.000 0.034 0.000 0.818 133 A HN 0.384 nan 8.150 nan 0.000 0.443 134 I N -0.417 120.149 120.570 -0.006 0.000 2.179 134 I HA -0.259 3.913 4.170 0.004 0.000 0.242 134 I C 2.379 178.470 176.117 -0.044 0.000 1.088 134 I CA 1.184 62.469 61.300 -0.025 0.000 1.357 134 I CB -0.303 37.673 38.000 -0.041 0.000 1.051 134 I HN 0.292 nan 8.210 nan 0.000 0.409 135 L N -0.001 121.194 121.223 -0.047 0.000 2.093 135 L HA -0.197 4.145 4.340 0.004 0.000 0.208 135 L C 2.508 179.410 176.870 0.054 0.000 1.085 135 L CA 1.137 55.965 54.840 -0.020 0.000 0.755 135 L CB -0.441 41.613 42.059 -0.007 0.000 0.904 135 L HN 0.278 nan 8.230 nan 0.000 0.435 136 L N -0.326 120.876 121.223 -0.034 0.000 2.017 136 L HA -0.250 4.092 4.340 0.004 0.000 0.208 136 L C 2.270 178.930 176.870 -0.350 0.000 1.073 136 L CA 1.534 56.258 54.840 -0.193 0.000 0.745 136 L CB -0.541 41.455 42.059 -0.106 0.000 0.894 136 L HN 0.287 nan 8.230 nan 0.000 0.432 137 D N -0.003 120.349 120.400 -0.081 0.000 2.104 137 D HA -0.213 4.429 4.640 0.004 0.000 0.194 137 D C 2.143 178.474 176.300 0.052 0.000 0.994 137 D CA 1.530 55.549 54.000 0.032 0.000 0.830 137 D CB 0.100 40.931 40.800 0.053 0.000 0.959 137 D HN 0.264 nan 8.370 nan 0.000 0.452 138 A N -0.519 122.336 122.820 0.058 0.000 1.892 138 A HA -0.259 4.063 4.320 0.004 0.000 0.218 138 A C 2.216 179.983 177.584 0.306 0.000 1.188 138 A CA 2.259 54.375 52.037 0.131 0.000 0.631 138 A CB -1.296 17.697 19.000 -0.013 0.000 0.822 138 A HN 0.538 nan 8.150 nan 0.000 0.447 139 H N -0.821 118.385 119.070 0.227 0.000 2.353 139 H HA -0.131 4.427 4.556 0.004 0.000 0.300 139 H C 1.849 177.274 175.328 0.161 0.000 1.090 139 H CA 2.208 58.338 56.048 0.137 0.000 1.327 139 H CB -0.469 29.279 29.762 -0.022 0.000 1.383 139 H HN 0.773 nan 8.280 nan 0.000 0.508 140 H N -0.428 118.690 119.070 0.080 0.000 2.421 140 H HA -0.031 4.527 4.556 0.004 0.000 0.298 140 H C 1.862 177.192 175.328 0.003 0.000 1.087 140 H CA 1.021 57.073 56.048 0.007 0.000 1.330 140 H CB 0.284 30.080 29.762 0.057 0.000 1.388 140 H HN 0.319 nan 8.280 nan 0.000 0.526 141 K N -0.023 120.465 120.400 0.146 0.000 2.305 141 K HA -0.024 4.298 4.320 0.004 0.000 0.199 141 K C 1.640 178.277 176.600 0.062 0.000 1.047 141 K CA 1.483 57.825 56.287 0.091 0.000 0.976 141 K CB 0.438 32.987 32.500 0.082 0.000 0.765 141 K HN 0.357 nan 8.250 nan 0.000 0.474 142 T N -3.312 111.284 114.554 0.071 0.000 3.003 142 T HA 0.076 4.428 4.350 0.004 0.000 0.261 142 T C -0.270 174.464 174.700 0.057 0.000 1.003 142 T CA -0.401 61.735 62.100 0.059 0.000 0.917 142 T CB -0.023 68.921 68.868 0.126 0.000 1.084 142 T HN 0.048 nan 8.240 nan 0.000 0.522 143 Y N 2.137 122.350 120.300 -0.145 0.000 2.338 143 Y HA 0.538 5.091 4.550 0.005 0.000 0.328 143 Y C -1.351 174.498 175.900 -0.085 0.000 0.965 143 Y CA -1.651 56.368 58.100 -0.135 0.000 1.208 143 Y CB 1.393 39.607 38.460 -0.409 0.000 1.132 143 Y HN -0.014 nan 8.280 nan 0.000 0.469 144 D N 8.576 128.741 120.400 -0.393 0.000 2.380 144 D HA 0.258 4.901 4.640 0.004 0.000 0.230 144 D C -2.021 173.900 176.300 -0.633 0.000 1.154 144 D CA -2.497 51.304 54.000 -0.330 0.000 0.859 144 D CB 1.652 42.352 40.800 -0.166 0.000 1.045 144 D HN 0.347 nan 8.370 nan 0.000 0.495 145 P HA 0.004 nan 4.420 nan 0.000 0.249 145 P C 0.802 177.510 177.300 -0.986 0.000 1.229 145 P CA 0.443 63.244 63.100 -0.497 0.000 0.788 145 P CB 0.091 31.766 31.700 -0.041 0.000 1.072 146 T N -5.426 108.633 114.554 -0.826 0.000 3.022 146 T HA 0.014 4.366 4.350 0.004 0.000 0.250 146 T C 0.623 174.925 174.700 -0.663 0.000 1.060 146 T CA -0.222 61.497 62.100 -0.634 0.000 1.013 146 T CB -1.084 67.612 68.868 -0.286 0.000 0.982 146 T HN 0.018 nan 8.240 nan 0.000 0.508 147 Y N 1.693 121.726 120.300 -0.446 0.000 3.825 147 Y HA -0.283 4.269 4.550 0.003 0.000 0.221 147 Y C 1.740 177.257 175.900 -0.640 0.000 1.195 147 Y CA 0.249 57.785 58.100 -0.940 0.000 1.699 147 Y CB -3.062 34.522 38.460 -1.461 0.000 1.531 147 Y HN 0.528 nan 8.280 nan 0.000 0.640 148 S N -1.704 113.840 115.700 -0.260 0.000 2.481 148 S HA -0.126 4.346 4.470 0.004 0.000 0.231 148 S C 1.283 175.794 174.600 -0.148 0.000 0.996 148 S CA 1.162 59.261 58.200 -0.168 0.000 0.942 148 S CB 0.125 63.255 63.200 -0.117 0.000 0.768 148 S HN 0.520 nan 8.310 nan 0.000 0.520 149 D N 0.386 120.713 120.400 -0.122 0.000 2.348 149 D HA 0.175 4.817 4.640 0.004 0.000 0.211 149 D C 0.899 176.796 176.300 -0.671 0.000 0.998 149 D CA 0.212 54.062 54.000 -0.251 0.000 0.873 149 D CB -0.263 40.453 40.800 -0.139 0.000 0.925 149 D HN 0.357 nan 8.370 nan 0.000 0.524 150 F N 1.312 120.665 119.950 -0.995 0.000 2.269 150 F HA -0.136 4.392 4.527 0.003 0.000 0.301 150 F C 2.526 177.713 175.800 -1.022 0.000 1.082 150 F CA 0.190 57.365 58.000 -1.374 0.000 1.360 150 F CB -1.250 37.194 39.000 -0.926 0.000 1.041 150 F HN 0.150 nan 8.300 nan 0.000 0.512 151 C N -0.698 118.334 119.300 -0.446 0.000 2.437 151 C HA -0.103 4.359 4.460 0.004 0.000 0.283 151 C C 2.144 177.075 174.990 -0.099 0.000 1.424 151 C CA 0.234 59.192 59.018 -0.101 0.000 1.782 151 C CB -1.682 26.060 27.740 0.003 0.000 1.833 151 C HN 0.496 nan 8.230 nan 0.000 0.532 152 Q N -0.175 119.451 119.800 -0.290 0.000 2.389 152 Q HA 0.145 4.488 4.340 0.004 0.000 0.204 152 Q C 0.055 176.066 176.000 0.017 0.000 0.944 152 Q CA 0.454 56.173 55.803 -0.139 0.000 0.908 152 Q CB -0.015 28.641 28.738 -0.136 0.000 1.002 152 Q HN 0.680 nan 8.270 nan 0.000 0.493 153 F N 1.289 121.233 119.950 -0.011 0.000 2.444 153 F HA 0.180 4.710 4.527 0.004 0.000 0.331 153 F C 1.045 176.914 175.800 0.114 0.000 1.167 153 F CA -1.033 56.954 58.000 -0.022 0.000 1.262 153 F CB 0.154 39.028 39.000 -0.209 0.000 1.196 153 F HN -0.189 nan 8.300 nan 0.000 0.583 154 R N 2.496 123.176 120.500 0.300 0.000 2.583 154 R HA 0.044 4.386 4.340 0.004 0.000 0.274 154 R C -2.237 174.278 176.300 0.358 0.000 0.998 154 R CA -1.065 55.179 56.100 0.240 0.000 1.081 154 R CB -0.381 30.012 30.300 0.154 0.000 0.940 154 R HN 0.280 nan 8.270 nan 0.000 0.413 155 P HA 0.055 nan 4.420 nan 0.000 0.269 155 P C -2.508 174.857 177.300 0.108 0.000 1.209 155 P CA -1.345 61.869 63.100 0.189 0.000 0.776 155 P CB 0.082 31.840 31.700 0.096 0.000 0.876 156 P HA 0.139 nan 4.420 nan 0.000 0.271 156 P C -0.673 176.601 177.300 -0.045 0.000 1.216 156 P CA 0.210 63.215 63.100 -0.159 0.000 0.771 156 P CB 0.437 31.929 31.700 -0.348 0.000 0.864 157 V N 5.115 125.034 119.914 0.008 0.000 2.588 157 V HA 0.431 4.553 4.120 0.004 0.000 0.304 157 V C 0.162 176.266 176.094 0.017 0.000 1.042 157 V CA -0.605 61.699 62.300 0.007 0.000 0.877 157 V CB 2.035 33.870 31.823 0.020 0.000 0.996 157 V HN 0.408 nan 8.190 nan 0.000 0.425 158 R N 2.986 123.490 120.500 0.007 0.000 2.352 158 R HA 0.544 4.887 4.340 0.004 0.000 0.304 158 R C -0.471 175.836 176.300 0.012 0.000 1.104 158 R CA -0.481 55.629 56.100 0.016 0.000 0.991 158 R CB 1.776 32.084 30.300 0.013 0.000 1.140 158 R HN 0.699 nan 8.270 nan 0.000 0.540 159 V N -0.006 119.917 119.914 0.015 0.000 2.924 159 V HA 0.191 4.313 4.120 0.004 0.000 0.305 159 V C 0.383 176.484 176.094 0.012 0.000 1.073 159 V CA -0.988 61.319 62.300 0.011 0.000 1.098 159 V CB 0.740 32.569 31.823 0.011 0.000 1.000 159 V HN 0.542 nan 8.190 nan 0.000 0.484 160 N N 2.778 121.483 118.700 0.009 0.000 2.427 160 N HA 0.180 4.922 4.740 0.004 0.000 0.269 160 N C -0.342 175.175 175.510 0.012 0.000 1.235 160 N CA 0.494 53.550 53.050 0.009 0.000 0.934 160 N CB 0.467 38.957 38.487 0.006 0.000 1.121 160 N HN 0.971 nan 8.380 nan 0.000 0.480 161 D N 0.515 120.924 120.400 0.015 0.000 3.100 161 D HA 0.211 4.853 4.640 0.004 0.000 0.350 161 D C 1.253 177.565 176.300 0.020 0.000 1.310 161 D CA -0.475 53.535 54.000 0.018 0.000 0.741 161 D CB -0.241 40.571 40.800 0.021 0.000 1.248 161 D HN 0.472 nan 8.370 nan 0.000 0.527 162 G N -0.153 108.658 108.800 0.017 0.000 2.450 162 G HA2 -0.170 3.793 3.960 0.004 0.000 0.220 162 G HA3 -0.170 3.793 3.960 0.004 0.000 0.220 162 G C 1.391 176.303 174.900 0.019 0.000 1.130 162 G CA 0.727 45.838 45.100 0.018 0.000 0.760 162 G HN 0.426 nan 8.290 nan 0.000 0.557 163 G N -0.114 108.696 108.800 0.017 0.000 2.650 163 G HA2 0.401 4.364 3.960 0.004 0.000 0.214 163 G HA3 0.401 4.364 3.960 0.004 0.000 0.214 163 G C 1.079 175.990 174.900 0.019 0.000 1.136 163 G CA 0.582 45.691 45.100 0.016 0.000 0.789 163 G HN 1.287 nan 8.290 nan 0.000 0.536 217 V N 4.590 124.508 119.914 0.006 0.000 2.343 217 V HA -0.132 3.991 4.120 0.004 0.000 0.247 217 V C 2.683 178.774 176.094 -0.005 0.000 1.051 217 V CA 2.685 64.985 62.300 -0.000 0.000 1.036 217 V CB -1.215 30.608 31.823 0.000 0.000 0.654 217 V HN 0.932 nan 8.190 nan 0.000 0.451 218 T N 0.618 115.170 114.554 -0.002 0.000 2.684 218 T HA -0.217 4.135 4.350 0.004 0.000 0.267 218 T C 1.903 176.600 174.700 -0.005 0.000 1.036 218 T CA 2.023 64.121 62.100 -0.004 0.000 1.148 218 T CB -0.381 68.486 68.868 -0.002 0.000 0.863 218 T HN 0.321 nan 8.240 nan 0.000 0.436 219 L N 1.238 122.460 121.223 -0.002 0.000 2.056 219 L HA -0.021 4.322 4.340 0.004 0.000 0.207 219 L C 2.291 179.159 176.870 -0.003 0.000 1.078 219 L CA 1.805 56.645 54.840 -0.001 0.000 0.749 219 L CB -0.684 41.377 42.059 0.003 0.000 0.901 219 L HN 0.237 nan 8.230 nan 0.000 0.433 220 E N -0.495 119.703 120.200 -0.003 0.000 2.058 220 E HA -0.240 4.112 4.350 0.004 0.000 0.194 220 E C 2.243 178.830 176.600 -0.022 0.000 0.997 220 E CA 1.809 58.204 56.400 -0.007 0.000 0.801 220 E CB -0.302 29.395 29.700 -0.005 0.000 0.746 220 E HN 0.503 nan 8.360 nan 0.000 0.450 221 L N 0.274 121.480 121.223 -0.027 0.000 2.093 221 L HA -0.136 4.206 4.340 0.004 0.000 0.208 221 L C 2.600 179.454 176.870 -0.027 0.000 1.085 221 L CA 0.774 55.592 54.840 -0.037 0.000 0.755 221 L CB -0.315 41.723 42.059 -0.034 0.000 0.904 221 L HN 0.132 nan 8.230 nan 0.000 0.435 222 S N -0.976 114.714 115.700 -0.016 0.000 2.383 222 S HA -0.163 4.309 4.470 0.004 0.000 0.227 222 S C 1.965 176.559 174.600 -0.010 0.000 1.026 222 S CA 1.180 59.373 58.200 -0.011 0.000 0.981 222 S CB 0.102 63.298 63.200 -0.007 0.000 0.818 222 S HN 0.393 nan 8.310 nan 0.000 0.472 223 Q N 0.008 119.803 119.800 -0.009 0.000 2.387 223 Q HA 0.326 4.669 4.340 0.004 0.000 0.212 223 Q C 0.809 176.805 176.000 -0.006 0.000 0.925 223 Q CA 0.177 55.978 55.803 -0.004 0.000 0.901 223 Q CB -0.285 28.454 28.738 0.002 0.000 1.020 223 Q HN 0.576 nan 8.270 nan 0.000 0.545 224 L N 2.626 123.841 121.223 -0.014 0.000 3.833 224 L HA -0.276 4.066 4.340 0.004 0.000 0.447 224 L C 1.377 178.249 176.870 0.002 0.000 1.213 224 L CA 0.306 55.135 54.840 -0.018 0.000 0.801 224 L CB -1.790 40.246 42.059 -0.038 0.000 1.676 224 L HN 0.210 nan 8.230 nan 0.000 0.883 225 S N -1.146 114.562 115.700 0.013 0.000 2.382 225 S HA -0.112 4.360 4.470 0.004 0.000 0.228 225 S C 1.554 176.181 174.600 0.045 0.000 1.027 225 S CA 1.112 59.327 58.200 0.026 0.000 0.991 225 S CB -0.004 63.210 63.200 0.023 0.000 0.823 225 S HN 0.511 nan 8.310 nan 0.000 0.469 226 M N 0.604 120.235 119.600 0.051 0.000 2.556 226 M HA 0.357 4.839 4.480 0.004 0.000 0.245 226 M C 1.676 178.021 176.300 0.075 0.000 1.128 226 M CA 0.121 55.472 55.300 0.084 0.000 1.069 226 M CB -0.797 31.859 32.600 0.094 0.000 1.469 226 M HN 0.390 nan 8.290 nan 0.000 0.494 227 L N 1.636 122.881 121.223 0.036 0.000 2.005 227 L HA -0.026 4.316 4.340 0.004 0.000 0.207 227 L C -0.854 176.023 176.870 0.012 0.000 1.072 227 L CA 2.268 57.113 54.840 0.008 0.000 0.744 227 L CB -1.754 40.290 42.059 -0.025 0.000 0.895 227 L HN 0.072 nan 8.230 nan 0.000 0.433 228 P HA -0.211 nan 4.420 nan 0.000 0.216 228 P C 1.219 178.539 177.300 0.034 0.000 1.153 228 P CA 1.822 64.944 63.100 0.035 0.000 0.858 228 P CB -0.106 31.631 31.700 0.062 0.000 0.789 229 H N -0.709 118.364 119.070 0.004 0.000 2.326 229 H HA -0.011 4.547 4.556 0.003 0.000 0.301 229 H C 1.822 177.072 175.328 -0.130 0.000 1.081 229 H CA 1.415 57.474 56.048 0.018 0.000 1.334 229 H CB -0.833 29.005 29.762 0.128 0.000 1.385 229 H HN -0.045 nan 8.280 nan 0.000 0.504 230 L N -0.356 120.792 121.223 -0.125 0.000 2.156 230 L HA -0.040 4.302 4.340 0.004 0.000 0.208 230 L C 2.779 179.471 176.870 -0.297 0.000 1.095 230 L CA 0.773 55.442 54.840 -0.285 0.000 0.770 230 L CB -0.602 41.354 42.059 -0.171 0.000 0.914 230 L HN 0.426 nan 8.230 nan 0.000 0.439 231 A N 0.040 122.750 122.820 -0.183 0.000 1.902 231 A HA -0.228 4.095 4.320 0.004 0.000 0.217 231 A C 1.899 179.331 177.584 -0.254 0.000 1.181 231 A CA 1.957 53.910 52.037 -0.140 0.000 0.623 231 A CB -0.444 18.526 19.000 -0.050 0.000 0.818 231 A HN 0.321 nan 8.150 nan 0.000 0.443 232 D N -0.504 119.670 120.400 -0.377 0.000 2.117 232 D HA -0.112 4.530 4.640 0.004 0.000 0.198 232 D C 1.865 177.505 176.300 -1.100 0.000 0.982 232 D CA 1.231 54.878 54.000 -0.588 0.000 0.828 232 D CB -0.408 40.080 40.800 -0.520 0.000 0.967 232 D HN 0.349 nan 8.370 nan 0.000 0.464 233 L N 0.611 121.067 121.223 -1.279 0.000 2.012 233 L HA -0.145 4.197 4.340 0.004 0.000 0.210 233 L C 2.173 178.693 176.870 -0.582 0.000 1.073 233 L CA 1.488 55.576 54.840 -1.253 0.000 0.748 233 L CB -0.656 40.831 42.059 -0.953 0.000 0.891 233 L HN -0.112 nan 8.230 nan 0.000 0.431 234 V N -0.986 118.686 119.914 -0.403 0.000 2.295 234 V HA -0.265 3.857 4.120 0.004 0.000 0.246 234 V C 2.772 178.793 176.094 -0.121 0.000 1.049 234 V CA 1.822 64.004 62.300 -0.196 0.000 1.024 234 V CB -0.654 31.091 31.823 -0.130 0.000 0.648 234 V HN 0.642 nan 8.190 nan 0.000 0.447 235 S N -1.170 114.441 115.700 -0.149 0.000 2.359 235 S HA -0.292 4.180 4.470 0.004 0.000 0.224 235 S C 2.004 176.560 174.600 -0.072 0.000 1.035 235 S CA 2.225 60.367 58.200 -0.096 0.000 1.018 235 S CB -0.498 62.642 63.200 -0.101 0.000 0.876 235 S HN 0.691 nan 8.310 nan 0.000 0.448 236 Y N 1.921 122.059 120.300 -0.270 0.000 2.151 236 Y HA -0.159 4.393 4.550 0.004 0.000 0.284 236 Y C 2.504 178.352 175.900 -0.086 0.000 1.166 236 Y CA 2.135 60.139 58.100 -0.160 0.000 1.163 236 Y CB -0.703 37.621 38.460 -0.226 0.000 0.974 236 Y HN 0.285 nan 8.280 nan 0.000 0.511 237 S N 0.536 116.257 115.700 0.035 0.000 2.383 237 S HA -0.149 4.323 4.470 0.004 0.000 0.227 237 S C 1.966 176.532 174.600 -0.056 0.000 1.026 237 S CA 1.503 59.709 58.200 0.008 0.000 0.981 237 S CB -0.465 62.770 63.200 0.058 0.000 0.818 237 S HN 0.505 nan 8.310 nan 0.000 0.472 238 I N 1.834 122.365 120.570 -0.064 0.000 2.208 238 I HA -0.270 3.902 4.170 0.004 0.000 0.245 238 I C 2.669 178.734 176.117 -0.087 0.000 1.097 238 I CA 1.248 62.502 61.300 -0.076 0.000 1.363 238 I CB -0.413 37.530 38.000 -0.095 0.000 1.051 238 I HN 0.341 nan 8.210 nan 0.000 0.413 239 Q N 0.487 120.219 119.800 -0.112 0.000 2.084 239 Q HA -0.206 4.136 4.340 0.004 0.000 0.202 239 Q C 2.218 178.145 176.000 -0.123 0.000 0.978 239 Q CA 1.165 56.897 55.803 -0.118 0.000 0.844 239 Q CB -0.088 28.566 28.738 -0.140 0.000 0.898 239 Q HN 0.359 nan 8.270 nan 0.000 0.426 240 K N 0.258 120.553 120.400 -0.175 0.000 2.057 240 K HA -0.081 4.241 4.320 0.004 0.000 0.207 240 K C 2.119 178.719 176.600 0.000 0.000 1.049 240 K CA 0.820 57.038 56.287 -0.114 0.000 0.931 240 K CB -0.597 31.812 32.500 -0.151 0.000 0.714 240 K HN 0.090 nan 8.250 nan 0.000 0.440 241 V N 1.805 121.716 119.914 -0.006 0.000 2.407 241 V HA -0.204 3.919 4.120 0.004 0.000 0.248 241 V C 2.344 178.453 176.094 0.025 0.000 1.055 241 V CA 1.336 63.656 62.300 0.034 0.000 1.049 241 V CB -0.411 31.405 31.823 -0.011 0.000 0.662 241 V HN 0.176 nan 8.190 nan 0.000 0.455 242 I N 0.683 121.238 120.570 -0.025 0.000 2.179 242 I HA -0.190 3.983 4.170 0.004 0.000 0.242 242 I C 2.613 178.705 176.117 -0.041 0.000 1.088 242 I CA 1.818 63.093 61.300 -0.041 0.000 1.357 242 I CB -0.939 37.042 38.000 -0.031 0.000 1.051 242 I HN 0.404 nan 8.210 nan 0.000 0.409 243 G N 0.530 109.322 108.800 -0.013 0.000 2.446 243 G HA2 -0.322 3.640 3.960 0.004 0.000 0.217 243 G HA3 -0.322 3.640 3.960 0.004 0.000 0.217 243 G C 1.614 176.518 174.900 0.007 0.000 1.168 243 G CA 0.657 45.755 45.100 -0.003 0.000 0.771 243 G HN 0.340 nan 8.290 nan 0.000 0.551 244 F N 2.514 122.410 119.950 -0.091 0.000 2.095 244 F HA -0.007 4.522 4.527 0.004 0.000 0.298 244 F C 2.804 178.493 175.800 -0.185 0.000 1.104 244 F CA 1.562 59.507 58.000 -0.093 0.000 1.232 244 F CB -0.433 38.535 39.000 -0.054 0.000 0.987 244 F HN 0.230 nan 8.300 nan 0.000 0.475 245 A N 0.282 122.923 122.820 -0.298 0.000 1.908 245 A HA -0.238 4.084 4.320 0.004 0.000 0.218 245 A C 2.202 179.312 177.584 -0.790 0.000 1.181 245 A CA 1.944 53.539 52.037 -0.737 0.000 0.627 245 A CB -0.781 17.691 19.000 -0.879 0.000 0.818 245 A HN 0.505 nan 8.150 nan 0.000 0.445 246 K N -1.046 119.135 120.400 -0.365 0.000 2.360 246 K HA -0.028 4.294 4.320 0.004 0.000 0.201 246 K C 1.341 177.890 176.600 -0.084 0.000 1.046 246 K CA 1.087 57.334 56.287 -0.066 0.000 0.945 246 K CB -0.119 32.386 32.500 0.009 0.000 0.750 246 K HN 0.386 nan 8.250 nan 0.000 0.464 247 M N 0.336 119.799 119.600 -0.227 0.000 2.441 247 M HA 0.141 4.623 4.480 0.004 0.000 0.244 247 M C 0.405 176.547 176.300 -0.264 0.000 1.122 247 M CA 0.228 55.403 55.300 -0.210 0.000 1.041 247 M CB -0.053 32.420 32.600 -0.212 0.000 1.438 247 M HN -0.018 nan 8.290 nan 0.000 0.484 248 I N 3.063 123.417 120.570 -0.360 0.000 2.662 248 I HA 0.006 4.179 4.170 0.004 0.000 0.285 248 I C -1.862 174.207 176.117 -0.080 0.000 1.161 248 I CA -1.449 59.684 61.300 -0.278 0.000 1.415 248 I CB 0.022 37.842 38.000 -0.300 0.000 1.385 248 I HN -0.130 nan 8.210 nan 0.000 0.552 249 P HA 0.019 nan 4.420 nan 0.000 0.262 249 P C 0.837 178.147 177.300 0.017 0.000 1.199 249 P CA 0.773 63.862 63.100 -0.018 0.000 0.763 249 P CB 0.609 32.295 31.700 -0.024 0.000 0.790 250 G N 2.955 111.773 108.800 0.030 0.000 2.279 250 G HA2 -0.367 3.595 3.960 0.004 0.000 0.223 250 G HA3 -0.367 3.595 3.960 0.004 0.000 0.223 250 G C 0.904 175.835 174.900 0.051 0.000 1.015 250 G CA 0.107 45.226 45.100 0.031 0.000 0.621 250 G HN 0.470 nan 8.290 nan 0.000 0.506 251 F N 2.028 121.942 119.950 -0.061 0.000 2.126 251 F HA 0.068 4.597 4.527 0.004 0.000 0.299 251 F C 2.654 178.425 175.800 -0.049 0.000 1.096 251 F CA 2.382 60.347 58.000 -0.059 0.000 1.255 251 F CB -0.091 38.861 39.000 -0.080 0.000 0.997 251 F HN 0.198 nan 8.300 nan 0.000 0.479 252 R N -0.008 120.514 120.500 0.037 0.000 2.280 252 R HA -0.092 4.251 4.340 0.004 0.000 0.207 252 R C 1.348 177.593 176.300 -0.092 0.000 1.043 252 R CA 0.942 57.016 56.100 -0.043 0.000 1.006 252 R CB -0.349 29.967 30.300 0.026 0.000 0.885 252 R HN 0.287 nan 8.270 nan 0.000 0.467 253 D N 0.610 120.960 120.400 -0.084 0.000 2.312 253 D HA -0.042 4.600 4.640 0.004 0.000 0.211 253 D C 0.588 176.817 176.300 -0.119 0.000 0.964 253 D CA 0.757 54.709 54.000 -0.080 0.000 0.877 253 D CB 0.100 40.868 40.800 -0.052 0.000 0.924 253 D HN 0.162 nan 8.370 nan 0.000 0.515 254 L N 0.982 122.085 121.223 -0.200 0.000 2.453 254 L HA 0.142 4.484 4.340 0.004 0.000 0.261 254 L C 1.195 177.943 176.870 -0.204 0.000 1.179 254 L CA -0.574 54.128 54.840 -0.229 0.000 0.813 254 L CB 0.530 42.365 42.059 -0.373 0.000 1.110 254 L HN -0.045 nan 8.230 nan 0.000 0.466 255 T N -2.032 112.429 114.554 -0.156 0.000 2.903 255 T HA -0.032 4.320 4.350 0.004 0.000 0.314 255 T C 1.267 175.878 174.700 -0.148 0.000 1.078 255 T CA -0.011 62.016 62.100 -0.123 0.000 1.114 255 T CB 1.230 70.045 68.868 -0.088 0.000 0.987 255 T HN 0.708 nan 8.240 nan 0.000 0.548 256 S N 0.721 116.356 115.700 -0.109 0.000 2.365 256 S HA -0.256 4.216 4.470 0.004 0.000 0.225 256 S C 1.867 176.417 174.600 -0.085 0.000 1.039 256 S CA 2.027 60.171 58.200 -0.093 0.000 1.033 256 S CB -0.748 62.418 63.200 -0.057 0.000 0.887 256 S HN 0.903 nan 8.310 nan 0.000 0.447 257 E N 0.098 120.255 120.200 -0.072 0.000 2.070 257 E HA -0.221 4.131 4.350 0.004 0.000 0.197 257 E C 1.583 178.142 176.600 -0.068 0.000 1.004 257 E CA 1.776 58.141 56.400 -0.058 0.000 0.805 257 E CB -0.285 29.386 29.700 -0.049 0.000 0.744 257 E HN 0.541 nan 8.360 nan 0.000 0.451 258 D N 0.075 120.418 120.400 -0.095 0.000 2.144 258 D HA -0.137 4.505 4.640 0.004 0.000 0.200 258 D C 2.062 178.282 176.300 -0.132 0.000 0.978 258 D CA 0.851 54.788 54.000 -0.105 0.000 0.833 258 D CB -0.189 40.537 40.800 -0.123 0.000 0.961 258 D HN 0.309 nan 8.370 nan 0.000 0.470 259 Q N -0.108 119.558 119.800 -0.223 0.000 2.061 259 Q HA -0.138 4.205 4.340 0.004 0.000 0.204 259 Q C 2.134 178.161 176.000 0.044 0.000 0.984 259 Q CA 0.843 56.493 55.803 -0.255 0.000 0.846 259 Q CB 0.035 28.566 28.738 -0.346 0.000 0.902 259 Q HN 0.303 nan 8.270 nan 0.000 0.421 260 I N 0.078 120.648 120.570 -0.000 0.000 2.315 260 I HA -0.185 3.988 4.170 0.004 0.000 0.248 260 I C 2.364 178.482 176.117 0.001 0.000 1.117 260 I CA 0.929 62.236 61.300 0.012 0.000 1.404 260 I CB -1.230 36.760 38.000 -0.016 0.000 1.071 260 I HN 0.050 nan 8.210 nan 0.000 0.419 261 V N 1.255 121.163 119.914 -0.011 0.000 2.287 261 V HA -0.266 3.857 4.120 0.004 0.000 0.248 261 V C 2.652 178.752 176.094 0.009 0.000 1.053 261 V CA 1.617 63.910 62.300 -0.012 0.000 1.027 261 V CB -0.528 31.284 31.823 -0.018 0.000 0.646 261 V HN 0.325 nan 8.190 nan 0.000 0.447 262 L N -1.054 120.198 121.223 0.047 0.000 2.056 262 L HA -0.175 4.167 4.340 0.004 0.000 0.207 262 L C 2.408 179.328 176.870 0.083 0.000 1.078 262 L CA 1.438 56.334 54.840 0.093 0.000 0.749 262 L CB -0.514 41.663 42.059 0.196 0.000 0.901 262 L HN 0.302 nan 8.230 nan 0.000 0.433 263 L N -0.322 120.962 121.223 0.101 0.000 2.027 263 L HA -0.214 4.129 4.340 0.004 0.000 0.206 263 L C 2.642 179.482 176.870 -0.049 0.000 1.074 263 L CA 1.444 56.304 54.840 0.034 0.000 0.745 263 L CB -0.347 41.746 42.059 0.057 0.000 0.898 263 L HN 0.178 nan 8.230 nan 0.000 0.433 264 K N -0.328 120.031 120.400 -0.069 0.000 2.097 264 K HA -0.131 4.192 4.320 0.004 0.000 0.205 264 K C 2.299 178.820 176.600 -0.133 0.000 1.050 264 K CA 1.646 57.844 56.287 -0.147 0.000 0.938 264 K CB -0.114 32.304 32.500 -0.136 0.000 0.718 264 K HN 0.365 nan 8.250 nan 0.000 0.442 265 S N 0.195 115.858 115.700 -0.063 0.000 2.414 265 S HA -0.093 4.380 4.470 0.004 0.000 0.227 265 S C 2.014 176.599 174.600 -0.025 0.000 1.022 265 S CA 1.185 59.364 58.200 -0.034 0.000 0.958 265 S CB -0.070 63.122 63.200 -0.013 0.000 0.797 265 S HN 0.268 nan 8.310 nan 0.000 0.493 266 S N 1.414 117.098 115.700 -0.027 0.000 2.503 266 S HA 0.463 4.935 4.470 0.004 0.000 0.215 266 S C 2.015 176.591 174.600 -0.040 0.000 1.003 266 S CA 0.347 58.532 58.200 -0.024 0.000 0.910 266 S CB -0.443 62.753 63.200 -0.007 0.000 0.790 266 S HN 0.670 nan 8.310 nan 0.000 0.514 267 A N 2.516 125.299 122.820 -0.063 0.000 1.896 267 A HA -0.145 4.177 4.320 0.004 0.000 0.220 267 A C 2.122 179.688 177.584 -0.030 0.000 1.206 267 A CA 2.030 54.025 52.037 -0.070 0.000 0.647 267 A CB -1.116 17.791 19.000 -0.155 0.000 0.828 267 A HN 0.580 nan 8.150 nan 0.000 0.455 268 I N 0.070 120.652 120.570 0.019 0.000 2.286 268 I HA -0.195 3.977 4.170 0.004 0.000 0.248 268 I C 2.204 178.246 176.117 -0.125 0.000 1.115 268 I CA 1.889 63.160 61.300 -0.048 0.000 1.392 268 I CB -0.404 37.513 38.000 -0.139 0.000 1.065 268 I HN 0.494 nan 8.210 nan 0.000 0.418 269 E N -0.533 119.608 120.200 -0.098 0.000 2.072 269 E HA -0.166 4.186 4.350 0.004 0.000 0.191 269 E C 2.248 178.797 176.600 -0.084 0.000 0.985 269 E CA 1.586 57.914 56.400 -0.121 0.000 0.801 269 E CB -0.190 29.454 29.700 -0.094 0.000 0.750 269 E HN 0.366 nan 8.360 nan 0.000 0.452 270 V N 1.149 121.026 119.914 -0.061 0.000 2.427 270 V HA -0.225 3.898 4.120 0.004 0.000 0.248 270 V C 2.184 178.257 176.094 -0.034 0.000 1.051 270 V CA 1.151 63.415 62.300 -0.060 0.000 1.048 270 V CB -0.323 31.461 31.823 -0.065 0.000 0.666 270 V HN 0.170 nan 8.190 nan 0.000 0.456 271 I N -0.484 120.067 120.570 -0.031 0.000 2.163 271 I HA -0.283 3.889 4.170 0.004 0.000 0.243 271 I C 2.428 178.557 176.117 0.020 0.000 1.085 271 I CA 1.953 63.248 61.300 -0.008 0.000 1.347 271 I CB -0.360 37.605 38.000 -0.059 0.000 1.044 271 I HN 0.211 nan 8.210 nan 0.000 0.408 272 M N -0.959 118.626 119.600 -0.026 0.000 2.117 272 M HA -0.238 4.244 4.480 0.004 0.000 0.262 272 M C 2.279 178.712 176.300 0.222 0.000 1.065 272 M CA 1.795 57.119 55.300 0.039 0.000 1.114 272 M CB -0.453 32.062 32.600 -0.141 0.000 1.361 272 M HN 0.212 nan 8.290 nan 0.000 0.408 273 L N 0.046 121.370 121.223 0.170 0.000 1.976 273 L HA -0.238 4.105 4.340 0.004 0.000 0.209 273 L C 2.813 179.823 176.870 0.234 0.000 1.071 273 L CA 1.643 56.613 54.840 0.218 0.000 0.746 273 L CB -0.754 41.336 42.059 0.051 0.000 0.890 273 L HN 0.383 nan 8.230 nan 0.000 0.432 274 R N 0.158 120.743 120.500 0.141 0.000 2.148 274 R HA -0.130 4.213 4.340 0.004 0.000 0.227 274 R C 2.227 178.729 176.300 0.337 0.000 1.103 274 R CA 1.575 57.794 56.100 0.199 0.000 0.983 274 R CB -0.822 29.581 30.300 0.171 0.000 0.874 274 R HN 0.410 nan 8.270 nan 0.000 0.451 275 S N 0.772 116.699 115.700 0.379 0.000 2.442 275 S HA -0.190 4.282 4.470 0.004 0.000 0.236 275 S C 1.769 176.745 174.600 0.626 0.000 1.007 275 S CA 1.140 59.655 58.200 0.524 0.000 0.965 275 S CB -0.694 62.740 63.200 0.390 0.000 0.773 275 S HN 0.538 nan 8.310 nan 0.000 0.504 276 N N 1.358 120.319 118.700 0.436 0.000 2.272 276 N HA -0.195 4.547 4.740 0.004 0.000 0.185 276 N C 1.878 177.540 175.510 0.253 0.000 1.014 276 N CA 1.286 54.520 53.050 0.305 0.000 0.870 276 N CB -0.254 38.326 38.487 0.156 0.000 0.975 276 N HN 0.571 nan 8.380 nan 0.000 0.433 277 E N 0.940 121.255 120.200 0.193 0.000 2.110 277 E HA -0.136 4.216 4.350 0.004 0.000 0.193 277 E C 1.689 178.492 176.600 0.338 0.000 0.988 277 E CA 1.399 57.890 56.400 0.152 0.000 0.804 277 E CB -0.089 29.616 29.700 0.009 0.000 0.745 277 E HN 0.474 nan 8.360 nan 0.000 0.458 278 S N -0.658 115.348 115.700 0.510 0.000 2.501 278 S HA 0.014 4.487 4.470 0.004 0.000 0.220 278 S C 0.816 175.621 174.600 0.343 0.000 0.997 278 S CA -0.549 57.937 58.200 0.476 0.000 0.919 278 S CB -0.433 63.078 63.200 0.518 0.000 0.778 278 S HN 0.177 nan 8.310 nan 0.000 0.523 279 F N 3.128 123.184 119.950 0.178 0.000 2.529 279 F HA 0.458 4.987 4.527 0.004 0.000 0.365 279 F C 0.397 176.145 175.800 -0.086 0.000 1.102 279 F CA 0.491 58.409 58.000 -0.135 0.000 1.271 279 F CB 0.952 39.772 39.000 -0.301 0.000 1.120 279 F HN 0.065 nan 8.300 nan 0.000 0.579 280 T N 6.887 120.934 114.554 -0.846 0.000 2.881 280 T HA 0.316 4.669 4.350 0.004 0.000 0.290 280 T C 0.561 174.825 174.700 -0.727 0.000 1.000 280 T CA -0.754 61.023 62.100 -0.537 0.000 0.978 280 T CB 1.118 69.817 68.868 -0.283 0.000 0.997 280 T HN 0.757 nan 8.240 nan 0.000 0.443 281 M N 2.640 122.039 119.600 -0.335 0.000 2.618 281 M HA 0.091 4.574 4.480 0.004 0.000 0.240 281 M C 0.970 177.173 176.300 -0.163 0.000 1.123 281 M CA 0.253 55.431 55.300 -0.204 0.000 1.060 281 M CB 0.029 32.609 32.600 -0.033 0.000 1.535 281 M HN 0.595 nan 8.290 nan 0.000 0.507 282 D N 1.767 122.062 120.400 -0.175 0.000 2.123 282 D HA -0.160 4.483 4.640 0.004 0.000 0.196 282 D C 1.050 177.275 176.300 -0.126 0.000 0.992 282 D CA 1.527 55.453 54.000 -0.123 0.000 0.833 282 D CB -0.050 40.683 40.800 -0.112 0.000 0.954 282 D HN 0.534 nan 8.370 nan 0.000 0.455 283 D N -1.936 118.354 120.400 -0.182 0.000 2.563 283 D HA -0.013 4.629 4.640 0.004 0.000 0.256 283 D C 0.109 176.293 176.300 -0.194 0.000 1.400 283 D CA -0.144 53.767 54.000 -0.149 0.000 0.800 283 D CB 0.022 40.754 40.800 -0.114 0.000 1.145 283 D HN -0.176 nan 8.370 nan 0.000 0.501 284 M N 0.634 120.032 119.600 -0.337 0.000 2.353 284 M HA -0.156 4.327 4.480 0.004 0.000 0.202 284 M C -0.478 175.570 176.300 -0.419 0.000 0.434 284 M CA 0.669 55.733 55.300 -0.394 0.000 0.477 284 M CB -3.117 29.445 32.600 -0.062 0.000 1.592 284 M HN 0.464 nan 8.290 nan 0.000 0.895 285 S N -1.795 113.531 115.700 -0.623 0.000 2.634 285 S HA 0.798 5.270 4.470 0.004 0.000 0.296 285 S C -0.638 173.733 174.600 -0.381 0.000 1.104 285 S CA -0.880 57.142 58.200 -0.296 0.000 0.920 285 S CB 2.212 65.356 63.200 -0.094 0.000 1.111 285 S HN 0.461 nan 8.310 nan 0.000 0.493 286 W N 1.920 123.305 121.300 0.140 0.000 2.357 286 W HA 0.321 4.983 4.660 0.004 0.000 0.317 286 W C -0.525 176.017 176.519 0.039 0.000 1.101 286 W CA -0.528 56.944 57.345 0.211 0.000 1.380 286 W CB 0.969 30.687 29.460 0.430 0.000 1.266 286 W HN 0.540 nan 8.180 nan 0.000 0.419 287 T N 3.107 117.706 114.554 0.077 0.000 2.762 287 T HA 0.182 4.534 4.350 0.004 0.000 0.303 287 T C 0.214 174.755 174.700 -0.264 0.000 0.977 287 T CA -0.120 61.928 62.100 -0.086 0.000 0.961 287 T CB 0.482 69.297 68.868 -0.088 0.000 0.944 287 T HN 0.354 nan 8.240 nan 0.000 0.481 288 C N 3.954 123.003 119.300 -0.418 0.000 2.513 288 C HA 0.756 5.218 4.460 0.004 0.000 0.281 288 C C 1.462 176.177 174.990 -0.459 0.000 1.501 288 C CA -0.543 57.863 59.018 -1.019 0.000 1.749 288 C CB -1.709 25.549 27.740 -0.802 0.000 2.955 288 C HN 1.254 nan 8.230 nan 0.000 0.532 289 G N 2.362 111.069 108.800 -0.156 0.000 2.255 289 G HA2 -0.041 3.922 3.960 0.004 0.000 0.216 289 G HA3 -0.041 3.922 3.960 0.004 0.000 0.216 289 G C -0.522 174.383 174.900 0.007 0.000 1.307 289 G CA -0.232 44.892 45.100 0.040 0.000 1.162 289 G HN 0.440 nan 8.290 nan 0.000 0.494 290 N N 0.670 119.386 118.700 0.027 0.000 2.255 290 N HA 0.164 4.907 4.740 0.004 0.000 0.253 290 N C 1.495 176.929 175.510 -0.127 0.000 1.313 290 N CA 0.666 53.685 53.050 -0.051 0.000 0.912 290 N CB -0.081 38.373 38.487 -0.055 0.000 1.145 290 N HN 0.640 nan 8.380 nan 0.000 0.511 291 Q N -0.729 118.987 119.800 -0.139 0.000 2.268 291 Q HA -0.180 4.162 4.340 0.004 0.000 0.210 291 Q C 0.735 176.604 176.000 -0.219 0.000 0.988 291 Q CA 1.684 57.400 55.803 -0.146 0.000 0.883 291 Q CB -0.680 27.993 28.738 -0.109 0.000 0.911 291 Q HN 0.636 nan 8.270 nan 0.000 0.430 292 D N -0.246 119.937 120.400 -0.362 0.000 2.103 292 D HA -0.104 4.538 4.640 0.004 0.000 0.199 292 D C 0.634 176.534 176.300 -0.667 0.000 0.978 292 D CA 1.031 54.677 54.000 -0.590 0.000 0.829 292 D CB -0.135 40.108 40.800 -0.929 0.000 0.981 292 D HN 0.458 nan 8.370 nan 0.000 0.464 293 Y N -0.142 120.025 120.300 -0.222 0.000 2.756 293 Y HA 0.273 4.824 4.550 0.003 0.000 0.300 293 Y C 0.412 175.816 175.900 -0.826 0.000 1.113 293 Y CA -0.565 57.272 58.100 -0.439 0.000 1.291 293 Y CB 0.153 38.583 38.460 -0.051 0.000 1.175 293 Y HN -0.299 nan 8.280 nan 0.000 0.534 294 K N 1.412 121.508 120.400 -0.506 0.000 2.253 294 K HA 0.299 4.622 4.320 0.004 0.000 0.277 294 K C -1.613 174.810 176.600 -0.295 0.000 1.053 294 K CA -0.438 55.631 56.287 -0.363 0.000 0.892 294 K CB 0.414 32.813 32.500 -0.168 0.000 1.102 294 K HN 0.219 nan 8.250 nan 0.000 0.469 295 Y N 3.795 124.243 120.300 0.247 0.000 2.342 295 Y HA 0.388 4.940 4.550 0.003 0.000 0.338 295 Y C 0.425 176.555 175.900 0.384 0.000 0.965 295 Y CA -1.041 57.239 58.100 0.299 0.000 1.159 295 Y CB 1.239 39.888 38.460 0.314 0.000 1.157 295 Y HN 0.325 nan 8.280 nan 0.000 0.486 296 R N 1.121 121.862 120.500 0.402 0.000 2.797 296 R HA 0.397 4.739 4.340 0.004 0.000 0.251 296 R C 0.829 177.335 176.300 0.342 0.000 1.107 296 R CA -0.883 55.407 56.100 0.316 0.000 1.084 296 R CB 1.394 31.796 30.300 0.170 0.000 1.205 296 R HN 0.528 nan 8.270 nan 0.000 0.515 297 V N 0.910 120.994 119.914 0.284 0.000 2.317 297 V HA -0.316 3.807 4.120 0.004 0.000 0.251 297 V C 2.356 178.562 176.094 0.187 0.000 1.065 297 V CA 2.656 65.103 62.300 0.245 0.000 1.049 297 V CB -0.703 31.226 31.823 0.176 0.000 0.651 297 V HN 0.967 nan 8.190 nan 0.000 0.450 298 S N -0.690 115.101 115.700 0.152 0.000 2.447 298 S HA -0.201 4.271 4.470 0.004 0.000 0.233 298 S C 1.558 176.233 174.600 0.124 0.000 1.006 298 S CA 1.392 59.662 58.200 0.116 0.000 0.957 298 S CB -0.419 62.834 63.200 0.089 0.000 0.773 298 S HN 0.644 nan 8.310 nan 0.000 0.507 299 D N 1.518 122.017 120.400 0.165 0.000 2.183 299 D HA 0.023 4.665 4.640 0.004 0.000 0.203 299 D C 2.074 178.459 176.300 0.142 0.000 0.969 299 D CA 0.907 55.009 54.000 0.170 0.000 0.842 299 D CB -0.193 40.763 40.800 0.260 0.000 0.957 299 D HN 0.389 nan 8.370 nan 0.000 0.484 300 V N 1.565 121.571 119.914 0.153 0.000 2.453 300 V HA -0.182 3.940 4.120 0.004 0.000 0.247 300 V C 2.769 178.946 176.094 0.138 0.000 1.048 300 V CA 1.975 64.353 62.300 0.129 0.000 1.049 300 V CB -1.062 30.835 31.823 0.123 0.000 0.672 300 V HN 0.312 nan 8.190 nan 0.000 0.457 301 T N -1.336 113.291 114.554 0.121 0.000 2.833 301 T HA -0.227 4.125 4.350 0.004 0.000 0.269 301 T C 1.732 176.466 174.700 0.056 0.000 1.054 301 T CA 1.353 63.507 62.100 0.089 0.000 1.135 301 T CB -0.380 68.534 68.868 0.078 0.000 0.869 301 T HN 0.432 nan 8.240 nan 0.000 0.466 302 K N 1.165 121.602 120.400 0.063 0.000 2.439 302 K HA 0.315 4.637 4.320 0.004 0.000 0.197 302 K C 2.028 178.644 176.600 0.026 0.000 1.041 302 K CA 0.636 56.948 56.287 0.043 0.000 0.970 302 K CB -0.061 32.472 32.500 0.055 0.000 0.773 302 K HN 0.486 nan 8.250 nan 0.000 0.479 303 A N 0.071 122.910 122.820 0.031 0.000 2.345 303 A HA 0.304 4.626 4.320 0.004 0.000 0.225 303 A C 1.169 178.694 177.584 -0.099 0.000 1.243 303 A CA 0.499 52.535 52.037 -0.002 0.000 0.875 303 A CB 0.046 19.072 19.000 0.043 0.000 0.929 303 A HN 0.325 nan 8.150 nan 0.000 0.502 304 G N -1.118 107.623 108.800 -0.098 0.000 2.159 304 G HA2 -0.179 3.783 3.960 0.004 0.000 0.227 304 G HA3 -0.179 3.783 3.960 0.004 0.000 0.227 304 G C 0.054 174.791 174.900 -0.272 0.000 0.986 304 G CA 0.128 45.115 45.100 -0.189 0.000 0.651 304 G HN 0.609 nan 8.290 nan 0.000 0.523 305 H N 0.689 119.735 119.070 -0.041 0.000 2.488 305 H HA 0.683 5.241 4.556 0.004 0.000 0.347 305 H C 0.736 176.059 175.328 -0.010 0.000 1.174 305 H CA 0.562 56.588 56.048 -0.036 0.000 1.307 305 H CB 1.708 31.455 29.762 -0.024 0.000 1.517 305 H HN 0.490 nan 8.280 nan 0.000 0.554 306 S N 0.621 116.408 115.700 0.145 0.000 2.664 306 S HA 0.262 4.734 4.470 0.004 0.000 0.304 306 S C 1.310 175.961 174.600 0.085 0.000 1.099 306 S CA -0.878 57.372 58.200 0.084 0.000 1.003 306 S CB 0.945 64.177 63.200 0.052 0.000 1.092 306 S HN 0.554 nan 8.310 nan 0.000 0.525 307 L N 0.756 122.020 121.223 0.068 0.000 2.191 307 L HA -0.081 4.261 4.340 0.004 0.000 0.212 307 L C 2.481 179.385 176.870 0.057 0.000 1.103 307 L CA 1.313 56.193 54.840 0.067 0.000 0.769 307 L CB -0.716 41.377 42.059 0.058 0.000 0.908 307 L HN 0.794 nan 8.230 nan 0.000 0.438 308 E N -0.049 120.179 120.200 0.048 0.000 2.267 308 E HA -0.243 4.110 4.350 0.004 0.000 0.197 308 E C 1.945 178.565 176.600 0.034 0.000 0.998 308 E CA 1.015 57.437 56.400 0.038 0.000 0.830 308 E CB -0.011 29.709 29.700 0.032 0.000 0.751 308 E HN 0.348 nan 8.360 nan 0.000 0.491 309 L N -0.055 121.190 121.223 0.037 0.000 2.269 309 L HA 0.096 4.438 4.340 0.004 0.000 0.200 309 L C 1.858 178.745 176.870 0.029 0.000 1.069 309 L CA 1.075 55.923 54.840 0.013 0.000 0.804 309 L CB 0.058 42.103 42.059 -0.023 0.000 0.987 309 L HN -0.003 nan 8.230 nan 0.000 0.468 310 I N -0.270 120.335 120.570 0.059 0.000 2.252 310 I HA -0.197 3.975 4.170 0.004 0.000 0.245 310 I C 2.270 178.460 176.117 0.123 0.000 1.102 310 I CA 1.228 62.593 61.300 0.109 0.000 1.385 310 I CB -0.446 37.636 38.000 0.138 0.000 1.064 310 I HN 0.306 nan 8.210 nan 0.000 0.414 311 E N 1.115 121.370 120.200 0.091 0.000 2.047 311 E HA -0.164 4.189 4.350 0.004 0.000 0.191 311 E C -0.546 176.098 176.600 0.074 0.000 0.987 311 E CA 1.245 57.694 56.400 0.081 0.000 0.799 311 E CB -1.080 28.659 29.700 0.065 0.000 0.752 311 E HN 0.439 nan 8.360 nan 0.000 0.449 312 P HA -0.153 nan 4.420 nan 0.000 0.220 312 P C 1.605 178.960 177.300 0.091 0.000 1.148 312 P CA 0.847 63.986 63.100 0.064 0.000 0.803 312 P CB 0.038 31.763 31.700 0.041 0.000 0.782 313 L N -0.302 120.975 121.223 0.091 0.000 2.056 313 L HA -0.110 4.233 4.340 0.004 0.000 0.207 313 L C 2.282 179.244 176.870 0.154 0.000 1.078 313 L CA 1.831 56.752 54.840 0.135 0.000 0.749 313 L CB -1.286 40.867 42.059 0.156 0.000 0.901 313 L HN -0.202 nan 8.230 nan 0.000 0.433 314 I N -0.046 120.586 120.570 0.102 0.000 2.226 314 I HA -0.296 3.876 4.170 0.004 0.000 0.245 314 I C 2.513 178.587 176.117 -0.073 0.000 1.100 314 I CA 1.435 62.713 61.300 -0.037 0.000 1.374 314 I CB -1.217 36.821 38.000 0.064 0.000 1.057 314 I HN 0.442 nan 8.210 nan 0.000 0.413 315 K N 0.653 121.065 120.400 0.020 0.000 2.032 315 K HA -0.255 4.067 4.320 0.004 0.000 0.209 315 K C 2.358 178.958 176.600 -0.000 0.000 1.048 315 K CA 1.640 57.937 56.287 0.016 0.000 0.927 315 K CB -0.358 32.169 32.500 0.046 0.000 0.712 315 K HN 0.135 nan 8.250 nan 0.000 0.441 316 F N 2.038 121.933 119.950 -0.092 0.000 2.095 316 F HA -0.268 4.261 4.527 0.004 0.000 0.298 316 F C 2.352 178.050 175.800 -0.170 0.000 1.104 316 F CA 1.562 59.505 58.000 -0.096 0.000 1.232 316 F CB -0.163 38.800 39.000 -0.062 0.000 0.987 316 F HN 0.114 nan 8.300 nan 0.000 0.475 317 Q N 0.309 119.964 119.800 -0.242 0.000 2.061 317 Q HA -0.160 4.183 4.340 0.004 0.000 0.204 317 Q C 2.578 178.232 176.000 -0.576 0.000 0.984 317 Q CA 1.854 57.272 55.803 -0.642 0.000 0.846 317 Q CB -1.146 26.685 28.738 -1.513 0.000 0.902 317 Q HN 0.426 nan 8.270 nan 0.000 0.421 318 V N 0.639 120.322 119.914 -0.386 0.000 2.295 318 V HA -0.215 3.907 4.120 0.004 0.000 0.246 318 V C 2.385 178.395 176.094 -0.139 0.000 1.049 318 V CA 2.040 64.273 62.300 -0.112 0.000 1.024 318 V CB -1.328 30.491 31.823 -0.007 0.000 0.648 318 V HN 0.475 nan 8.190 nan 0.000 0.447 319 G N -0.313 108.371 108.800 -0.193 0.000 2.440 319 G HA2 -0.279 3.683 3.960 0.004 0.000 0.218 319 G HA3 -0.279 3.683 3.960 0.004 0.000 0.218 319 G C 1.579 176.328 174.900 -0.251 0.000 1.154 319 G CA 1.266 46.249 45.100 -0.193 0.000 0.767 319 G HN 0.420 nan 8.290 nan 0.000 0.552 320 L N 0.400 121.371 121.223 -0.419 0.000 2.056 320 L HA 0.102 4.445 4.340 0.004 0.000 0.207 320 L C 2.639 179.402 176.870 -0.177 0.000 1.078 320 L CA 1.708 56.322 54.840 -0.376 0.000 0.749 320 L CB -0.411 41.303 42.059 -0.574 0.000 0.901 320 L HN -0.025 nan 8.230 nan 0.000 0.433 321 K N 0.130 120.449 120.400 -0.136 0.000 2.063 321 K HA -0.195 4.127 4.320 0.004 0.000 0.208 321 K C 2.046 178.637 176.600 -0.016 0.000 1.048 321 K CA 1.577 57.846 56.287 -0.030 0.000 0.928 321 K CB -0.213 32.316 32.500 0.049 0.000 0.713 321 K HN 0.409 nan 8.250 nan 0.000 0.442 322 K N 0.626 121.006 120.400 -0.033 0.000 2.439 322 K HA 0.053 4.375 4.320 0.004 0.000 0.197 322 K C 1.930 178.530 176.600 -0.001 0.000 1.041 322 K CA 0.231 56.512 56.287 -0.010 0.000 0.970 322 K CB 0.052 32.543 32.500 -0.016 0.000 0.773 322 K HN 0.076 nan 8.250 nan 0.000 0.479 323 L N 0.904 122.115 121.223 -0.019 0.000 2.376 323 L HA -0.080 4.262 4.340 0.004 0.000 0.219 323 L C -0.093 176.819 176.870 0.071 0.000 1.133 323 L CA 0.228 55.069 54.840 0.002 0.000 0.816 323 L CB -0.553 41.487 42.059 -0.031 0.000 0.933 323 L HN 0.319 nan 8.230 nan 0.000 0.449 324 N N 1.139 119.882 118.700 0.072 0.000 2.705 324 N HA -0.182 4.560 4.740 0.004 0.000 0.255 324 N C -0.250 175.385 175.510 0.209 0.000 1.008 324 N CA 0.661 53.782 53.050 0.118 0.000 0.742 324 N CB -1.479 37.088 38.487 0.134 0.000 0.906 324 N HN 0.307 nan 8.380 nan 0.000 0.541 325 L N 1.001 122.320 121.223 0.159 0.000 2.490 325 L HA 0.040 4.383 4.340 0.004 0.000 0.274 325 L C 1.539 178.575 176.870 0.278 0.000 1.201 325 L CA 0.156 55.128 54.840 0.220 0.000 0.869 325 L CB 0.229 42.370 42.059 0.136 0.000 1.123 325 L HN 0.214 nan 8.230 nan 0.000 0.484 326 H N 1.928 121.083 119.070 0.141 0.000 2.852 326 H HA -0.067 4.492 4.556 0.004 0.000 0.362 326 H C 0.709 176.059 175.328 0.037 0.000 1.122 326 H CA -0.244 55.853 56.048 0.083 0.000 1.419 326 H CB 1.233 31.093 29.762 0.162 0.000 1.401 326 H HN 0.679 nan 8.280 nan 0.000 0.609 327 E N 2.050 122.326 120.200 0.126 0.000 2.118 327 E HA -0.224 4.129 4.350 0.004 0.000 0.195 327 E C 1.215 177.833 176.600 0.030 0.000 0.992 327 E CA 1.279 57.728 56.400 0.082 0.000 0.804 327 E CB 0.212 29.977 29.700 0.109 0.000 0.741 327 E HN 0.610 nan 8.360 nan 0.000 0.458 328 E N 0.693 120.867 120.200 -0.044 0.000 2.097 328 E HA -0.221 4.131 4.350 0.004 0.000 0.196 328 E C 1.891 178.337 176.600 -0.256 0.000 1.000 328 E CA 1.756 58.005 56.400 -0.253 0.000 0.804 328 E CB -0.060 29.241 29.700 -0.664 0.000 0.740 328 E HN 0.373 nan 8.360 nan 0.000 0.454 329 E N -0.868 119.232 120.200 -0.167 0.000 2.107 329 E HA -0.185 4.167 4.350 0.004 0.000 0.191 329 E C 1.958 178.562 176.600 0.006 0.000 0.982 329 E CA 1.031 57.399 56.400 -0.052 0.000 0.809 329 E CB -0.133 29.605 29.700 0.064 0.000 0.756 329 E HN 0.327 nan 8.360 nan 0.000 0.459 330 H N 0.721 119.741 119.070 -0.082 0.000 2.319 330 H HA -0.131 4.427 4.556 0.004 0.000 0.299 330 H C 2.083 177.300 175.328 -0.186 0.000 1.092 330 H CA 2.131 58.100 56.048 -0.132 0.000 1.302 330 H CB -0.200 29.461 29.762 -0.168 0.000 1.373 330 H HN 0.116 nan 8.280 nan 0.000 0.497 331 V N -1.254 118.528 119.914 -0.220 0.000 2.453 331 V HA -0.108 4.014 4.120 0.004 0.000 0.247 331 V C 2.470 178.543 176.094 -0.035 0.000 1.048 331 V CA 1.635 63.808 62.300 -0.212 0.000 1.049 331 V CB -0.926 30.860 31.823 -0.061 0.000 0.672 331 V HN 0.361 nan 8.190 nan 0.000 0.457 332 L N -0.686 120.507 121.223 -0.050 0.000 2.046 332 L HA -0.103 4.239 4.340 0.004 0.000 0.208 332 L C 2.588 179.454 176.870 -0.006 0.000 1.077 332 L CA 1.730 56.563 54.840 -0.013 0.000 0.747 332 L CB -0.567 41.478 42.059 -0.024 0.000 0.896 332 L HN 0.373 nan 8.230 nan 0.000 0.432 333 L N -0.577 120.618 121.223 -0.046 0.000 2.046 333 L HA -0.229 4.113 4.340 0.004 0.000 0.208 333 L C 2.445 179.278 176.870 -0.062 0.000 1.077 333 L CA 1.826 56.639 54.840 -0.045 0.000 0.747 333 L CB -0.350 41.677 42.059 -0.053 0.000 0.896 333 L HN 0.184 nan 8.230 nan 0.000 0.432 334 M N -1.468 118.046 119.600 -0.143 0.000 2.117 334 M HA -0.183 4.300 4.480 0.004 0.000 0.262 334 M C 2.258 178.603 176.300 0.075 0.000 1.065 334 M CA 1.738 56.964 55.300 -0.122 0.000 1.114 334 M CB -0.559 31.811 32.600 -0.383 0.000 1.361 334 M HN 0.417 nan 8.290 nan 0.000 0.408 335 A N 0.598 123.515 122.820 0.162 0.000 1.898 335 A HA -0.115 4.207 4.320 0.004 0.000 0.216 335 A C 2.038 179.654 177.584 0.053 0.000 1.181 335 A CA 1.365 53.476 52.037 0.123 0.000 0.620 335 A CB -0.834 18.195 19.000 0.047 0.000 0.819 335 A HN 0.439 nan 8.150 nan 0.000 0.442 336 I N -0.810 119.786 120.570 0.044 0.000 2.226 336 I HA -0.306 3.866 4.170 0.004 0.000 0.245 336 I C 2.693 178.830 176.117 0.034 0.000 1.100 336 I CA 1.228 62.553 61.300 0.042 0.000 1.374 336 I CB -0.444 37.584 38.000 0.047 0.000 1.057 336 I HN 0.568 nan 8.210 nan 0.000 0.413 337 C N 1.314 120.626 119.300 0.021 0.000 2.413 337 C HA -0.189 4.273 4.460 0.004 0.000 0.276 337 C C 2.743 177.746 174.990 0.021 0.000 1.236 337 C CA 1.081 60.105 59.018 0.011 0.000 1.735 337 C CB -0.877 26.859 27.740 -0.007 0.000 2.031 337 C HN 0.415 nan 8.230 nan 0.000 0.474 338 I N 0.839 121.428 120.570 0.031 0.000 2.202 338 I HA -0.089 4.083 4.170 0.004 0.000 0.242 338 I C 1.137 177.307 176.117 0.088 0.000 1.091 338 I CA 1.190 62.513 61.300 0.039 0.000 1.368 338 I CB -0.316 37.677 38.000 -0.012 0.000 1.058 338 I HN 0.094 nan 8.210 nan 0.000 0.410 339 V N 1.956 121.926 119.914 0.093 0.000 2.008 339 V HA 0.115 4.237 4.120 0.004 0.000 0.262 339 V C 0.015 176.153 176.094 0.073 0.000 1.580 339 V CA 0.026 62.400 62.300 0.123 0.000 1.515 339 V CB -0.952 30.951 31.823 0.132 0.000 1.474 339 V HN 0.159 nan 8.190 nan 0.000 0.504 340 S N 5.033 120.768 115.700 0.059 0.000 2.433 340 S HA 0.369 4.841 4.470 0.004 0.000 0.310 340 S C -1.332 173.286 174.600 0.029 0.000 1.097 340 S CA -0.939 57.283 58.200 0.037 0.000 1.103 340 S CB 1.814 65.029 63.200 0.025 0.000 0.992 340 S HN 0.454 nan 8.310 nan 0.000 0.469 341 P HA -0.025 nan 4.420 nan 0.000 0.233 341 P C 0.065 177.370 177.300 0.008 0.000 1.167 341 P CA 0.717 63.825 63.100 0.013 0.000 0.770 341 P CB -0.088 31.619 31.700 0.011 0.000 0.837 342 D N -0.053 120.352 120.400 0.010 0.000 3.133 342 D HA 0.097 4.740 4.640 0.004 0.000 0.288 342 D C -0.107 176.196 176.300 0.005 0.000 1.346 342 D CA -0.481 53.523 54.000 0.006 0.000 0.934 342 D CB 0.133 40.936 40.800 0.006 0.000 1.042 342 D HN -0.096 nan 8.370 nan 0.000 0.506 343 R N 1.537 122.041 120.500 0.005 0.000 2.514 343 R HA 0.434 4.776 4.340 0.004 0.000 0.301 343 R C -2.515 173.786 176.300 0.000 0.000 0.962 343 R CA -2.063 54.039 56.100 0.004 0.000 0.882 343 R CB 1.042 31.346 30.300 0.007 0.000 1.143 343 R HN 0.181 nan 8.270 nan 0.000 0.452 344 P HA 0.000 nan 4.420 nan 0.000 0.265 344 P C 0.704 178.001 177.300 -0.006 0.000 1.193 344 P CA 0.634 63.733 63.100 -0.002 0.000 0.765 344 P CB 0.499 32.199 31.700 0.000 0.000 0.823 345 G N 1.409 110.204 108.800 -0.007 0.000 2.195 345 G HA2 -0.234 3.729 3.960 0.004 0.000 0.246 345 G HA3 -0.234 3.729 3.960 0.004 0.000 0.246 345 G C 0.121 175.011 174.900 -0.015 0.000 0.984 345 G CA 0.055 45.148 45.100 -0.011 0.000 0.633 345 G HN 0.746 nan 8.290 nan 0.000 0.525 346 V N -0.754 119.152 119.914 -0.014 0.000 2.740 346 V HA 0.556 4.679 4.120 0.004 0.000 0.303 346 V C 1.347 177.428 176.094 -0.021 0.000 1.054 346 V CA 1.122 63.410 62.300 -0.019 0.000 1.106 346 V CB 1.539 33.353 31.823 -0.015 0.000 0.957 346 V HN 0.523 nan 8.190 nan 0.000 0.486 347 Q N 1.951 121.734 119.800 -0.029 0.000 2.063 347 Q HA 0.002 4.345 4.340 0.004 0.000 0.194 347 Q C 0.765 176.749 176.000 -0.027 0.000 0.974 347 Q CA 0.917 56.703 55.803 -0.028 0.000 0.827 347 Q CB 0.184 28.901 28.738 -0.034 0.000 0.902 347 Q HN 0.938 nan 8.270 nan 0.000 0.462 348 D N 0.154 120.533 120.400 -0.035 0.000 2.639 348 D HA 0.250 4.892 4.640 0.004 0.000 0.233 348 D C 0.302 176.586 176.300 -0.027 0.000 1.161 348 D CA 0.111 54.092 54.000 -0.032 0.000 1.003 348 D CB 0.891 41.667 40.800 -0.041 0.000 1.034 348 D HN 0.411 nan 8.370 nan 0.000 0.514 349 A N 2.498 125.307 122.820 -0.018 0.000 1.940 349 A HA -0.126 4.197 4.320 0.004 0.000 0.219 349 A C 2.171 179.750 177.584 -0.009 0.000 1.176 349 A CA 1.820 53.851 52.037 -0.011 0.000 0.631 349 A CB -0.335 18.661 19.000 -0.007 0.000 0.814 349 A HN 0.515 nan 8.150 nan 0.000 0.446 350 A N -0.604 122.210 122.820 -0.010 0.000 1.877 350 A HA -0.035 4.287 4.320 0.004 0.000 0.216 350 A C 2.137 179.715 177.584 -0.010 0.000 1.186 350 A CA 1.759 53.791 52.037 -0.008 0.000 0.620 350 A CB -0.617 18.378 19.000 -0.009 0.000 0.822 350 A HN 0.659 nan 8.150 nan 0.000 0.443 351 L N 0.080 121.292 121.223 -0.017 0.000 2.017 351 L HA -0.096 4.247 4.340 0.004 0.000 0.208 351 L C 2.251 179.111 176.870 -0.016 0.000 1.073 351 L CA 1.715 56.542 54.840 -0.021 0.000 0.745 351 L CB -0.497 41.541 42.059 -0.035 0.000 0.894 351 L HN 0.449 nan 8.230 nan 0.000 0.432 352 I N -0.466 120.094 120.570 -0.017 0.000 2.163 352 I HA -0.326 3.846 4.170 0.004 0.000 0.243 352 I C 2.523 178.648 176.117 0.013 0.000 1.085 352 I CA 1.785 63.084 61.300 -0.002 0.000 1.347 352 I CB -0.440 37.559 38.000 -0.002 0.000 1.044 352 I HN 0.425 nan 8.210 nan 0.000 0.408 353 E N 1.235 121.440 120.200 0.009 0.000 2.077 353 E HA -0.247 4.105 4.350 0.004 0.000 0.193 353 E C 2.264 178.874 176.600 0.015 0.000 0.989 353 E CA 1.348 57.757 56.400 0.015 0.000 0.800 353 E CB -0.042 29.665 29.700 0.011 0.000 0.746 353 E HN 0.486 nan 8.360 nan 0.000 0.452 354 A N 0.934 123.759 122.820 0.008 0.000 1.877 354 A HA -0.169 4.153 4.320 0.004 0.000 0.216 354 A C 2.160 179.751 177.584 0.012 0.000 1.186 354 A CA 1.492 53.533 52.037 0.007 0.000 0.620 354 A CB -0.657 18.343 19.000 0.000 0.000 0.822 354 A HN 0.344 nan 8.150 nan 0.000 0.443 355 I N -0.739 119.840 120.570 0.014 0.000 2.179 355 I HA -0.313 3.859 4.170 0.004 0.000 0.242 355 I C 2.815 178.951 176.117 0.031 0.000 1.088 355 I CA 1.849 63.163 61.300 0.023 0.000 1.357 355 I CB -0.402 37.618 38.000 0.033 0.000 1.051 355 I HN 0.496 nan 8.210 nan 0.000 0.409 356 Q N 0.756 120.578 119.800 0.036 0.000 2.084 356 Q HA -0.241 4.102 4.340 0.004 0.000 0.202 356 Q C 1.714 177.739 176.000 0.043 0.000 0.978 356 Q CA 1.755 57.584 55.803 0.043 0.000 0.844 356 Q CB 0.055 28.820 28.738 0.045 0.000 0.898 356 Q HN 0.447 nan 8.270 nan 0.000 0.426 357 D N 0.012 120.433 120.400 0.034 0.000 2.123 357 D HA -0.185 4.458 4.640 0.004 0.000 0.196 357 D C 1.839 178.152 176.300 0.021 0.000 0.992 357 D CA 1.050 55.068 54.000 0.030 0.000 0.833 357 D CB -0.222 40.590 40.800 0.020 0.000 0.954 357 D HN 0.233 nan 8.370 nan 0.000 0.455 358 R N 0.264 120.775 120.500 0.017 0.000 2.091 358 R HA -0.089 4.253 4.340 0.004 0.000 0.238 358 R C 2.338 178.648 176.300 0.016 0.000 1.136 358 R CA 0.901 57.008 56.100 0.012 0.000 0.959 358 R CB -0.220 30.086 30.300 0.010 0.000 0.856 358 R HN 0.181 nan 8.270 nan 0.000 0.437 359 L N -0.300 120.937 121.223 0.024 0.000 2.072 359 L HA -0.095 4.247 4.340 0.004 0.000 0.205 359 L C 2.506 179.403 176.870 0.045 0.000 1.079 359 L CA 1.208 56.066 54.840 0.029 0.000 0.752 359 L CB -0.340 41.739 42.059 0.032 0.000 0.906 359 L HN 0.166 nan 8.230 nan 0.000 0.436 360 S N 0.097 115.834 115.700 0.062 0.000 2.368 360 S HA -0.148 4.324 4.470 0.004 0.000 0.225 360 S C 1.762 176.355 174.600 -0.012 0.000 1.030 360 S CA 1.340 59.597 58.200 0.096 0.000 0.999 360 S CB -0.362 62.919 63.200 0.134 0.000 0.844 360 S HN 0.429 nan 8.310 nan 0.000 0.459 361 N N 1.233 119.919 118.700 -0.024 0.000 2.120 361 N HA -0.060 4.682 4.740 0.004 0.000 0.188 361 N C 1.804 177.292 175.510 -0.036 0.000 1.024 361 N CA 1.462 54.478 53.050 -0.057 0.000 0.852 361 N CB -1.004 37.465 38.487 -0.030 0.000 1.003 361 N HN 0.355 nan 8.380 nan 0.000 0.424 362 T N 1.773 116.328 114.554 0.001 0.000 2.684 362 T HA -0.119 4.234 4.350 0.004 0.000 0.267 362 T C 1.973 176.708 174.700 0.059 0.000 1.036 362 T CA 0.739 62.858 62.100 0.032 0.000 1.148 362 T CB -0.410 68.476 68.868 0.031 0.000 0.863 362 T HN 0.091 nan 8.240 nan 0.000 0.436 363 L N 1.164 122.416 121.223 0.047 0.000 2.017 363 L HA -0.095 4.248 4.340 0.004 0.000 0.208 363 L C 2.493 179.394 176.870 0.051 0.000 1.073 363 L CA 1.765 56.657 54.840 0.088 0.000 0.745 363 L CB -0.788 41.357 42.059 0.143 0.000 0.894 363 L HN 0.261 nan 8.230 nan 0.000 0.432 364 Q N -1.304 118.406 119.800 -0.150 0.000 2.084 364 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 364 Q C 1.978 177.910 176.000 -0.114 0.000 0.978 364 Q CA 2.231 57.852 55.803 -0.304 0.000 0.844 364 Q CB -0.365 28.051 28.738 -0.536 0.000 0.898 364 Q HN 0.564 nan 8.270 nan 0.000 0.426 365 T N 0.311 114.832 114.554 -0.054 0.000 2.777 365 T HA -0.192 4.160 4.350 0.004 0.000 0.266 365 T C 1.487 176.202 174.700 0.025 0.000 1.040 365 T CA 1.303 63.394 62.100 -0.015 0.000 1.141 365 T CB -0.495 68.373 68.868 0.001 0.000 0.868 365 T HN 0.356 nan 8.240 nan 0.000 0.444 366 Y N 1.741 122.030 120.300 -0.017 0.000 2.097 366 Y HA -0.163 4.390 4.550 0.004 0.000 0.282 366 Y C 2.074 177.985 175.900 0.017 0.000 1.152 366 Y CA 1.148 59.256 58.100 0.013 0.000 1.136 366 Y CB -0.524 37.955 38.460 0.031 0.000 0.975 366 Y HN 0.137 nan 8.280 nan 0.000 0.498 367 I N 0.099 120.753 120.570 0.140 0.000 2.163 367 I HA -0.365 3.808 4.170 0.004 0.000 0.243 367 I C 2.576 178.669 176.117 -0.041 0.000 1.085 367 I CA 1.681 63.014 61.300 0.056 0.000 1.347 367 I CB -0.437 37.599 38.000 0.060 0.000 1.044 367 I HN 0.199 nan 8.210 nan 0.000 0.408 368 R N 0.078 120.548 120.500 -0.049 0.000 2.115 368 R HA -0.139 4.204 4.340 0.004 0.000 0.230 368 R C 2.237 178.500 176.300 -0.062 0.000 1.111 368 R CA 1.757 57.828 56.100 -0.048 0.000 0.976 368 R CB -0.221 30.051 30.300 -0.047 0.000 0.870 368 R HN 0.606 nan 8.270 nan 0.000 0.445 369 C N -2.115 117.120 119.300 -0.108 0.000 3.230 369 C HA 0.405 4.867 4.460 0.004 0.000 0.300 369 C C 1.719 176.609 174.990 -0.168 0.000 1.292 369 C CA -0.651 58.301 59.018 -0.110 0.000 1.707 369 C CB 0.303 27.994 27.740 -0.082 0.000 2.181 369 C HN 0.186 nan 8.230 nan 0.000 0.655 370 R N -0.256 120.051 120.500 -0.321 0.000 2.394 370 R HA 0.204 4.546 4.340 0.004 0.000 0.220 370 R C -0.327 175.844 176.300 -0.216 0.000 0.887 370 R CA 0.078 55.942 56.100 -0.395 0.000 1.034 370 R CB -0.317 29.433 30.300 -0.917 0.000 1.179 370 R HN 0.655 nan 8.270 nan 0.000 0.561 371 H N 2.734 121.647 119.070 -0.260 0.000 2.594 371 H HA 0.259 4.817 4.556 0.004 0.000 0.304 371 H C -2.245 173.067 175.328 -0.027 0.000 1.068 371 H CA -1.786 54.173 56.048 -0.148 0.000 1.308 371 H CB 1.247 30.867 29.762 -0.236 0.000 1.409 371 H HN -0.157 nan 8.280 nan 0.000 0.460 372 P HA 0.062 nan 4.420 nan 0.000 0.272 372 P C -2.606 174.814 177.300 0.200 0.000 1.223 372 P CA -1.213 61.963 63.100 0.127 0.000 0.784 372 P CB 0.397 32.140 31.700 0.073 0.000 0.923 373 P HA 0.175 nan 4.420 nan 0.000 0.274 373 P C -1.833 175.522 177.300 0.091 0.000 1.246 373 P CA -1.226 61.935 63.100 0.101 0.000 0.795 373 P CB -0.253 31.480 31.700 0.054 0.000 1.006 374 P HA 0.101 nan 4.420 nan 0.000 0.255 374 P C 1.461 178.821 177.300 0.101 0.000 1.248 374 P CA 0.384 63.522 63.100 0.064 0.000 0.807 374 P CB -0.312 31.400 31.700 0.019 0.000 1.150 375 G N 1.579 110.463 108.800 0.140 0.000 2.470 375 G HA2 -0.218 3.744 3.960 0.004 0.000 0.220 375 G HA3 -0.218 3.744 3.960 0.004 0.000 0.220 375 G C 1.594 176.456 174.900 -0.063 0.000 1.121 375 G CA 1.031 46.213 45.100 0.136 0.000 0.766 375 G HN 0.469 nan 8.290 nan 0.000 0.553 376 S N -0.379 115.301 115.700 -0.034 0.000 2.481 376 S HA -0.023 4.449 4.470 0.004 0.000 0.231 376 S C 1.091 175.652 174.600 -0.066 0.000 0.996 376 S CA -0.035 58.043 58.200 -0.204 0.000 0.942 376 S CB -0.311 62.884 63.200 -0.007 0.000 0.768 376 S HN 0.450 nan 8.310 nan 0.000 0.520 377 H N 2.517 121.546 119.070 -0.068 0.000 3.138 377 H HA 0.258 4.816 4.556 0.004 0.000 0.275 377 H C 0.685 175.990 175.328 -0.039 0.000 0.997 377 H CA 0.134 56.160 56.048 -0.037 0.000 1.460 377 H CB -0.617 29.136 29.762 -0.016 0.000 1.524 377 H HN 0.327 nan 8.280 nan 0.000 0.532 378 L N 3.923 124.912 121.223 -0.391 0.000 3.976 378 L HA -0.322 4.020 4.340 0.004 0.000 0.418 378 L C 1.354 178.139 176.870 -0.141 0.000 1.177 378 L CA 0.255 54.921 54.840 -0.290 0.000 0.968 378 L CB -1.432 40.391 42.059 -0.393 0.000 1.933 378 L HN 0.515 nan 8.230 nan 0.000 0.976 379 L N -0.192 120.963 121.223 -0.114 0.000 2.017 379 L HA -0.199 4.143 4.340 0.004 0.000 0.208 379 L C 2.230 179.076 176.870 -0.039 0.000 1.073 379 L CA 2.411 57.186 54.840 -0.108 0.000 0.745 379 L CB -0.541 41.387 42.059 -0.219 0.000 0.894 379 L HN 0.411 nan 8.230 nan 0.000 0.432 380 Y N 0.429 120.668 120.300 -0.102 0.000 2.151 380 Y HA -0.286 4.266 4.550 0.004 0.000 0.284 380 Y C 2.383 178.251 175.900 -0.054 0.000 1.166 380 Y CA 1.994 60.057 58.100 -0.063 0.000 1.163 380 Y CB -0.715 37.717 38.460 -0.046 0.000 0.974 380 Y HN 0.276 nan 8.280 nan 0.000 0.511 381 A N 0.118 122.867 122.820 -0.119 0.000 1.933 381 A HA -0.183 4.139 4.320 0.004 0.000 0.218 381 A C 2.223 179.702 177.584 -0.175 0.000 1.175 381 A CA 1.844 53.773 52.037 -0.180 0.000 0.628 381 A CB -0.543 18.409 19.000 -0.080 0.000 0.814 381 A HN 0.530 nan 8.150 nan 0.000 0.444 382 K N -0.869 119.452 120.400 -0.133 0.000 2.097 382 K HA -0.056 4.266 4.320 0.004 0.000 0.206 382 K C 2.034 178.562 176.600 -0.120 0.000 1.049 382 K CA 1.638 57.860 56.287 -0.108 0.000 0.933 382 K CB -0.268 32.179 32.500 -0.088 0.000 0.717 382 K HN 0.520 nan 8.250 nan 0.000 0.442 383 M N 0.358 119.866 119.600 -0.154 0.000 2.156 383 M HA -0.119 4.364 4.480 0.004 0.000 0.264 383 M C 1.923 178.117 176.300 -0.176 0.000 1.067 383 M CA 1.076 56.291 55.300 -0.142 0.000 1.131 383 M CB -0.181 32.347 32.600 -0.120 0.000 1.368 383 M HN 0.056 nan 8.290 nan 0.000 0.416 384 I N 0.382 120.764 120.570 -0.312 0.000 2.286 384 I HA -0.251 3.922 4.170 0.004 0.000 0.248 384 I C 2.464 178.503 176.117 -0.131 0.000 1.115 384 I CA 1.555 62.692 61.300 -0.272 0.000 1.392 384 I CB -1.442 36.322 38.000 -0.394 0.000 1.065 384 I HN 0.340 nan 8.210 nan 0.000 0.418 385 Q N 1.549 121.283 119.800 -0.110 0.000 2.124 385 Q HA -0.193 4.149 4.340 0.004 0.000 0.202 385 Q C 2.052 178.060 176.000 0.012 0.000 0.977 385 Q CA 1.648 57.423 55.803 -0.046 0.000 0.850 385 Q CB -0.067 28.645 28.738 -0.044 0.000 0.901 385 Q HN 0.240 nan 8.270 nan 0.000 0.429 386 K N 0.133 120.548 120.400 0.025 0.000 2.103 386 K HA -0.102 4.220 4.320 0.004 0.000 0.207 386 K C 2.113 178.825 176.600 0.188 0.000 1.048 386 K CA 1.114 57.502 56.287 0.168 0.000 0.930 386 K CB -0.601 31.965 32.500 0.109 0.000 0.716 386 K HN 0.334 nan 8.250 nan 0.000 0.444 387 L N 0.494 121.755 121.223 0.062 0.000 2.046 387 L HA -0.166 4.176 4.340 0.004 0.000 0.208 387 L C 2.572 179.445 176.870 0.006 0.000 1.077 387 L CA 1.267 56.121 54.840 0.024 0.000 0.747 387 L CB -0.676 41.375 42.059 -0.013 0.000 0.896 387 L HN 0.108 nan 8.230 nan 0.000 0.432 388 A N -0.035 122.787 122.820 0.004 0.000 1.902 388 A HA -0.223 4.100 4.320 0.004 0.000 0.217 388 A C 1.909 179.493 177.584 0.001 0.000 1.181 388 A CA 1.904 53.940 52.037 -0.002 0.000 0.623 388 A CB -0.516 18.481 19.000 -0.004 0.000 0.818 388 A HN 0.346 nan 8.150 nan 0.000 0.443 389 D N 0.182 120.605 120.400 0.037 0.000 2.123 389 D HA -0.151 4.491 4.640 0.004 0.000 0.196 389 D C 1.865 178.107 176.300 -0.097 0.000 0.992 389 D CA 1.132 55.155 54.000 0.038 0.000 0.833 389 D CB -0.424 40.508 40.800 0.219 0.000 0.954 389 D HN 0.453 nan 8.370 nan 0.000 0.455 390 L N 0.469 121.604 121.223 -0.147 0.000 2.131 390 L HA -0.145 4.197 4.340 0.004 0.000 0.210 390 L C 2.519 179.298 176.870 -0.152 0.000 1.092 390 L CA 0.838 55.519 54.840 -0.266 0.000 0.759 390 L CB -0.155 41.779 42.059 -0.209 0.000 0.903 390 L HN -0.056 nan 8.230 nan 0.000 0.435 391 R N -0.677 119.775 120.500 -0.081 0.000 2.081 391 R HA -0.146 4.196 4.340 0.004 0.000 0.235 391 R C 2.519 178.792 176.300 -0.045 0.000 1.131 391 R CA 1.624 57.695 56.100 -0.049 0.000 0.960 391 R CB -1.168 29.116 30.300 -0.027 0.000 0.856 391 R HN 0.282 nan 8.270 nan 0.000 0.436 392 S N 0.737 116.408 115.700 -0.048 0.000 2.356 392 S HA -0.040 4.433 4.470 0.004 0.000 0.223 392 S C 2.102 176.672 174.600 -0.050 0.000 1.032 392 S CA 0.846 59.024 58.200 -0.036 0.000 1.005 392 S CB -0.120 63.066 63.200 -0.025 0.000 0.867 392 S HN 0.215 nan 8.310 nan 0.000 0.449 393 L N 1.749 122.912 121.223 -0.101 0.000 2.046 393 L HA -0.105 4.237 4.340 0.004 0.000 0.208 393 L C 2.703 179.529 176.870 -0.073 0.000 1.077 393 L CA 1.321 56.090 54.840 -0.118 0.000 0.747 393 L CB -0.772 41.142 42.059 -0.242 0.000 0.896 393 L HN 0.370 nan 8.230 nan 0.000 0.432 394 N N 0.622 119.277 118.700 -0.075 0.000 2.036 394 N HA -0.282 4.460 4.740 0.004 0.000 0.195 394 N C 1.807 177.340 175.510 0.038 0.000 1.037 394 N CA 2.026 55.066 53.050 -0.016 0.000 0.855 394 N CB -0.035 38.438 38.487 -0.022 0.000 1.033 394 N HN 0.395 nan 8.380 nan 0.000 0.423 395 E N 0.001 120.209 120.200 0.013 0.000 2.058 395 E HA -0.229 4.124 4.350 0.004 0.000 0.194 395 E C 1.718 178.332 176.600 0.023 0.000 0.997 395 E CA 1.463 57.875 56.400 0.021 0.000 0.801 395 E CB -0.182 29.523 29.700 0.009 0.000 0.746 395 E HN 0.312 nan 8.360 nan 0.000 0.450 396 E N 0.071 120.279 120.200 0.014 0.000 2.072 396 E HA -0.229 4.123 4.350 0.004 0.000 0.191 396 E C 1.938 178.546 176.600 0.014 0.000 0.985 396 E CA 1.575 57.982 56.400 0.012 0.000 0.801 396 E CB -0.407 29.295 29.700 0.004 0.000 0.750 396 E HN 0.451 nan 8.360 nan 0.000 0.452 397 H N -0.388 118.639 119.070 -0.072 0.000 2.319 397 H HA -0.107 4.451 4.556 0.004 0.000 0.299 397 H C 2.061 177.378 175.328 -0.018 0.000 1.092 397 H CA 1.845 57.830 56.048 -0.104 0.000 1.302 397 H CB -0.226 29.405 29.762 -0.218 0.000 1.373 397 H HN 0.261 nan 8.280 nan 0.000 0.497 398 S N 0.047 115.742 115.700 -0.007 0.000 2.359 398 S HA -0.133 4.339 4.470 0.004 0.000 0.224 398 S C 2.150 176.739 174.600 -0.018 0.000 1.035 398 S CA 1.572 59.777 58.200 0.008 0.000 1.018 398 S CB -0.083 63.167 63.200 0.083 0.000 0.876 398 S HN 0.479 nan 8.310 nan 0.000 0.448 399 K N 0.375 120.763 120.400 -0.019 0.000 2.063 399 K HA -0.114 4.209 4.320 0.004 0.000 0.208 399 K C 2.581 179.138 176.600 -0.070 0.000 1.048 399 K CA 1.691 57.961 56.287 -0.027 0.000 0.928 399 K CB -0.216 32.280 32.500 -0.006 0.000 0.713 399 K HN 0.522 nan 8.250 nan 0.000 0.442 400 Q N -0.575 119.182 119.800 -0.072 0.000 2.123 400 Q HA -0.162 4.180 4.340 0.004 0.000 0.199 400 Q C 1.953 177.821 176.000 -0.221 0.000 0.966 400 Q CA 1.207 56.956 55.803 -0.089 0.000 0.845 400 Q CB -0.148 28.640 28.738 0.084 0.000 0.907 400 Q HN 0.372 nan 8.270 nan 0.000 0.439 401 Y N 1.753 121.833 120.300 -0.367 0.000 2.165 401 Y HA -0.285 4.267 4.550 0.004 0.000 0.286 401 Y C 2.487 178.176 175.900 -0.350 0.000 1.155 401 Y CA 1.832 59.684 58.100 -0.413 0.000 1.164 401 Y CB -0.043 38.116 38.460 -0.501 0.000 0.978 401 Y HN -0.068 nan 8.280 nan 0.000 0.513 402 R N -0.529 119.837 120.500 -0.222 0.000 2.083 402 R HA -0.210 4.133 4.340 0.004 0.000 0.237 402 R C 2.168 177.931 176.300 -0.895 0.000 1.137 402 R CA 2.149 57.995 56.100 -0.423 0.000 0.951 402 R CB -0.967 29.187 30.300 -0.244 0.000 0.851 402 R HN 0.501 nan 8.270 nan 0.000 0.434 403 C N 0.519 119.447 119.300 -0.619 0.000 2.440 403 C HA -0.054 4.408 4.460 0.004 0.000 0.278 403 C C 2.540 177.269 174.990 -0.434 0.000 1.295 403 C CA 0.244 58.953 59.018 -0.514 0.000 1.738 403 C CB -1.006 26.635 27.740 -0.165 0.000 1.987 403 C HN 0.604 nan 8.230 nan 0.000 0.492 404 L N 2.550 123.491 121.223 -0.470 0.000 2.042 404 L HA -0.120 4.222 4.340 0.004 0.000 0.210 404 L C 2.631 179.233 176.870 -0.447 0.000 1.076 404 L CA 2.698 57.271 54.840 -0.445 0.000 0.749 404 L CB -0.905 40.816 42.059 -0.563 0.000 0.893 404 L HN 0.408 nan 8.230 nan 0.000 0.432 405 S N -1.295 114.019 115.700 -0.644 0.000 2.474 405 S HA -0.144 4.328 4.470 0.004 0.000 0.235 405 S C 1.751 176.222 174.600 -0.214 0.000 0.997 405 S CA 0.744 58.646 58.200 -0.497 0.000 0.949 405 S CB -0.999 61.853 63.200 -0.581 0.000 0.766 405 S HN 0.417 nan 8.310 nan 0.000 0.517 406 F N 1.516 121.373 119.950 -0.155 0.000 2.502 406 F HA 0.330 4.859 4.527 0.004 0.000 0.298 406 F C 1.418 177.165 175.800 -0.089 0.000 1.111 406 F CA -0.305 57.636 58.000 -0.099 0.000 1.445 406 F CB -1.110 37.840 39.000 -0.082 0.000 1.081 406 F HN 0.277 nan 8.300 nan 0.000 0.558 407 Q N 2.193 122.023 119.800 0.050 0.000 2.271 407 Q HA 0.161 4.503 4.340 0.004 0.000 0.273 407 Q C -2.442 173.559 176.000 0.001 0.000 1.051 407 Q CA -2.065 53.742 55.803 0.007 0.000 0.901 407 Q CB 0.504 29.214 28.738 -0.047 0.000 1.174 407 Q HN -0.049 nan 8.270 nan 0.000 0.385 408 P HA -0.060 nan 4.420 nan 0.000 0.264 408 P C -0.617 176.679 177.300 -0.006 0.000 1.183 408 P CA 0.508 63.610 63.100 0.004 0.000 0.763 408 P CB 0.600 32.301 31.700 0.001 0.000 0.807 409 E N -0.875 119.322 120.200 -0.004 0.000 4.028 409 E HA -0.245 4.107 4.350 0.004 0.000 0.343 409 E C 1.152 177.743 176.600 -0.015 0.000 0.700 409 E CA 0.760 57.157 56.400 -0.006 0.000 1.288 409 E CB -2.252 27.445 29.700 -0.004 0.000 1.677 409 E HN 0.589 nan 8.360 nan 0.000 0.424 410 C N 1.266 120.548 119.300 -0.029 0.000 2.425 410 C HA -0.162 4.300 4.460 0.004 0.000 0.277 410 C C 3.039 178.007 174.990 -0.036 0.000 1.280 410 C CA 1.968 60.954 59.018 -0.054 0.000 1.744 410 C CB -1.157 26.520 27.740 -0.104 0.000 1.989 410 C HN 0.703 nan 8.230 nan 0.000 0.491 411 S N 0.820 116.510 115.700 -0.018 0.000 2.383 411 S HA -0.203 4.269 4.470 0.004 0.000 0.229 411 S C 1.815 176.423 174.600 0.013 0.000 1.030 411 S CA 1.939 60.143 58.200 0.007 0.000 1.002 411 S CB -0.588 62.622 63.200 0.018 0.000 0.829 411 S HN 0.610 nan 8.310 nan 0.000 0.467 412 M N 1.422 121.027 119.600 0.008 0.000 2.279 412 M HA 0.013 4.495 4.480 0.004 0.000 0.264 412 M C 1.854 178.161 176.300 0.011 0.000 1.062 412 M CA 1.339 56.646 55.300 0.011 0.000 1.099 412 M CB -0.967 31.639 32.600 0.009 0.000 1.394 412 M HN 0.436 nan 8.290 nan 0.000 0.426 413 K N -0.104 120.298 120.400 0.003 0.000 2.426 413 K HA 0.202 4.525 4.320 0.004 0.000 0.193 413 K C 1.027 177.630 176.600 0.004 0.000 1.028 413 K CA 0.158 56.446 56.287 0.002 0.000 1.047 413 K CB 0.317 32.810 32.500 -0.010 0.000 0.821 413 K HN 0.267 nan 8.250 nan 0.000 0.513 414 L N -0.184 121.049 121.223 0.016 0.000 2.970 414 L HA 0.313 4.656 4.340 0.004 0.000 0.214 414 L C 0.722 177.610 176.870 0.029 0.000 1.317 414 L CA -0.830 54.033 54.840 0.039 0.000 1.187 414 L CB 0.675 42.789 42.059 0.093 0.000 2.155 414 L HN -0.009 nan 8.230 nan 0.000 0.554 415 T N -4.882 109.697 114.554 0.042 0.000 2.906 415 T HA 0.396 4.748 4.350 0.004 0.000 0.295 415 T C -2.420 172.299 174.700 0.033 0.000 1.075 415 T CA -1.784 60.330 62.100 0.023 0.000 1.005 415 T CB 1.892 70.759 68.868 -0.002 0.000 1.136 415 T HN 0.137 nan 8.240 nan 0.000 0.498 416 P HA -0.079 nan 4.420 nan 0.000 0.216 416 P C 1.649 178.948 177.300 -0.001 0.000 1.153 416 P CA 0.455 63.563 63.100 0.014 0.000 0.858 416 P CB 0.015 31.720 31.700 0.007 0.000 0.789 417 L N -0.673 120.541 121.223 -0.015 0.000 2.017 417 L HA -0.121 4.221 4.340 0.004 0.000 0.208 417 L C 2.217 179.046 176.870 -0.069 0.000 1.073 417 L CA 1.823 56.634 54.840 -0.049 0.000 0.745 417 L CB -1.204 40.823 42.059 -0.053 0.000 0.894 417 L HN -0.192 nan 8.230 nan 0.000 0.432 418 V N -0.323 119.590 119.914 -0.003 0.000 2.343 418 V HA -0.314 3.808 4.120 0.004 0.000 0.247 418 V C 2.600 178.754 176.094 0.099 0.000 1.051 418 V CA 2.042 64.395 62.300 0.088 0.000 1.036 418 V CB -0.525 31.412 31.823 0.190 0.000 0.654 418 V HN 0.442 nan 8.190 nan 0.000 0.451 419 L N -0.312 120.977 121.223 0.110 0.000 2.079 419 L HA -0.210 4.133 4.340 0.004 0.000 0.210 419 L C 2.631 179.523 176.870 0.037 0.000 1.081 419 L CA 1.927 56.850 54.840 0.138 0.000 0.752 419 L CB -0.507 41.617 42.059 0.109 0.000 0.896 419 L HN 0.423 nan 8.230 nan 0.000 0.433 420 E N -0.041 120.138 120.200 -0.036 0.000 2.046 420 E HA -0.164 4.189 4.350 0.004 0.000 0.190 420 E C 2.239 178.735 176.600 -0.174 0.000 0.982 420 E CA 1.290 57.644 56.400 -0.078 0.000 0.800 420 E CB 0.190 29.845 29.700 -0.075 0.000 0.756 420 E HN 0.275 nan 8.360 nan 0.000 0.449 421 V N 0.260 119.979 119.914 -0.326 0.000 2.427 421 V HA -0.204 3.918 4.120 0.004 0.000 0.248 421 V C 1.754 177.434 176.094 -0.690 0.000 1.051 421 V CA 1.638 63.582 62.300 -0.594 0.000 1.048 421 V CB -0.427 30.847 31.823 -0.916 0.000 0.666 421 V HN 0.264 nan 8.190 nan 0.000 0.456 422 F N -0.314 119.449 119.950 -0.311 0.000 2.731 422 F HA 0.436 4.965 4.527 0.003 0.000 0.298 422 F C 1.573 177.136 175.800 -0.396 0.000 1.106 422 F CA 0.203 57.865 58.000 -0.563 0.000 1.329 422 F CB -0.045 38.184 39.000 -1.285 0.000 1.100 422 F HN 0.183 nan 8.300 nan 0.000 0.592 423 G N 0.000 108.792 108.800 -0.013 0.000 5.446 423 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 423 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 423 G CA 0.000 45.181 45.100 0.134 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925