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 2fs3_1_A DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALYPESD ITFSKQTANV KTIAHWVQAS RQVMDDAPML DATA SEQUENCE QSYINNRLMY GLALKEEGQL LNGDGTGDNL EGLNKVATAY DTSLNATGDT DATA SEQUENCE RADIIAHAIY QVTESEFSAS GIVLNPRDWH NIALLKDNEG RYIFGGPQAF DATA SEQUENCE TSNIMWGLPV VPTKAQAAGT FTVGGFDMAS QVWDRMDATV EVSREDRDNF DATA SEQUENCE VKNMLTILCE ERLALAHYRP TAIIKGTFSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.599 174.600 -0.002 0.000 1.055 104 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 105 L N 3.034 124.256 121.223 -0.002 0.000 2.283 105 L HA 0.746 5.086 4.340 0.000 0.000 0.281 105 L C 0.564 177.433 176.870 -0.002 0.000 1.033 105 L CA 0.451 55.289 54.840 -0.002 0.000 0.848 105 L CB 0.517 42.575 42.059 -0.002 0.000 1.226 105 L HN 0.864 nan 8.230 nan 0.000 0.429 106 G N 1.320 110.119 108.800 -0.002 0.000 2.887 106 G HA2 0.420 4.380 3.960 0.000 0.000 0.277 106 G HA3 0.420 4.380 3.960 0.000 0.000 0.277 106 G C 0.072 174.971 174.900 -0.002 0.000 1.346 106 G CA -0.362 44.737 45.100 -0.002 0.000 1.058 106 G HN 0.405 nan 8.290 nan 0.000 0.535 107 S N 0.151 115.849 115.700 -0.003 0.000 2.577 107 S HA 0.172 4.642 4.470 0.000 0.000 0.219 107 S C 0.223 174.821 174.600 -0.003 0.000 0.962 107 S CA -0.306 57.892 58.200 -0.003 0.000 0.921 107 S CB -0.094 63.104 63.200 -0.003 0.000 0.789 107 S HN 0.482 nan 8.310 nan 0.000 0.497 108 D N 1.642 122.040 120.400 -0.003 0.000 2.382 108 D HA 0.186 4.826 4.640 0.000 0.000 0.240 108 D C 1.279 177.577 176.300 -0.003 0.000 1.146 108 D CA 0.116 54.114 54.000 -0.003 0.000 0.897 108 D CB 0.975 41.773 40.800 -0.002 0.000 1.197 108 D HN 0.195 nan 8.370 nan 0.000 0.432 109 A N 2.554 125.372 122.820 -0.003 0.000 1.978 109 A HA -0.209 4.112 4.320 0.000 0.000 0.220 109 A C 1.597 179.180 177.584 -0.003 0.000 1.170 109 A CA 1.429 53.465 52.037 -0.003 0.000 0.636 109 A CB -0.133 18.865 19.000 -0.003 0.000 0.810 109 A HN 0.547 nan 8.150 nan 0.000 0.448 110 D N -0.382 120.016 120.400 -0.002 0.000 2.097 110 D HA -0.059 4.581 4.640 0.000 0.000 0.197 110 D C 1.796 178.095 176.300 -0.002 0.000 0.984 110 D CA 1.363 55.362 54.000 -0.002 0.000 0.826 110 D CB -0.205 40.593 40.800 -0.002 0.000 0.973 110 D HN 0.425 nan 8.370 nan 0.000 0.460 111 S N -0.419 115.280 115.700 -0.002 0.000 2.206 111 S HA 0.320 4.790 4.470 0.000 0.000 0.233 111 S C 1.239 175.837 174.600 -0.002 0.000 1.255 111 S CA 0.338 58.536 58.200 -0.002 0.000 1.010 111 S CB 0.506 63.705 63.200 -0.002 0.000 0.970 111 S HN 0.106 nan 8.310 nan 0.000 0.437 112 A N -0.123 122.695 122.820 -0.002 0.000 2.259 112 A HA 0.305 4.625 4.320 0.000 0.000 0.208 112 A C 1.693 179.276 177.584 -0.003 0.000 1.201 112 A CA 0.817 52.852 52.037 -0.003 0.000 0.824 112 A CB -1.185 17.814 19.000 -0.002 0.000 0.838 112 A HN 0.807 nan 8.150 nan 0.000 0.485 113 G N -0.668 108.130 108.800 -0.003 0.000 2.653 113 G HA2 -0.041 3.919 3.960 0.000 0.000 0.212 113 G HA3 -0.041 3.919 3.960 0.000 0.000 0.212 113 G C 1.263 176.161 174.900 -0.003 0.000 1.138 113 G CA 1.025 46.123 45.100 -0.003 0.000 0.782 113 G HN 0.485 nan 8.290 nan 0.000 0.535 114 S N -0.431 115.267 115.700 -0.003 0.000 2.527 114 S HA 0.155 4.625 4.470 0.000 0.000 0.222 114 S C 1.924 176.522 174.600 -0.004 0.000 0.985 114 S CA -0.164 58.034 58.200 -0.003 0.000 0.921 114 S CB 0.149 63.347 63.200 -0.003 0.000 0.772 114 S HN 0.359 nan 8.310 nan 0.000 0.529 115 L N 0.977 122.198 121.223 -0.003 0.000 2.162 115 L HA 0.252 4.592 4.340 0.000 0.000 0.205 115 L C 0.152 177.019 176.870 -0.004 0.000 1.086 115 L CA 0.738 55.575 54.840 -0.003 0.000 0.778 115 L CB 0.097 42.154 42.059 -0.003 0.000 0.928 115 L HN 0.209 nan 8.230 nan 0.000 0.446 116 I N 0.819 121.387 120.570 -0.004 0.000 2.441 116 I HA 0.059 4.229 4.170 0.000 0.000 0.287 116 I C -0.305 175.809 176.117 -0.005 0.000 1.049 116 I CA -0.213 61.084 61.300 -0.004 0.000 1.381 116 I CB 0.857 38.854 38.000 -0.004 0.000 1.409 116 I HN 0.120 nan 8.210 nan 0.000 0.523 117 Q N 6.561 126.358 119.800 -0.006 0.000 2.322 117 Q HA 0.444 4.784 4.340 0.000 0.000 0.265 117 Q C -2.175 173.821 176.000 -0.007 0.000 0.985 117 Q CA -1.904 53.896 55.803 -0.006 0.000 0.849 117 Q CB 1.347 30.081 28.738 -0.006 0.000 1.274 117 Q HN 0.378 nan 8.270 nan 0.000 0.449 118 P HA 0.057 nan 4.420 nan 0.000 0.265 118 P C -0.229 177.065 177.300 -0.010 0.000 1.193 118 P CA 0.045 63.139 63.100 -0.009 0.000 0.765 118 P CB 0.444 32.138 31.700 -0.009 0.000 0.823 119 M N 3.195 122.789 119.600 -0.010 0.000 2.246 119 M HA -0.005 4.475 4.480 0.000 0.000 0.350 119 M C 0.087 176.379 176.300 -0.013 0.000 1.406 119 M CA 0.087 55.380 55.300 -0.011 0.000 1.089 119 M CB 0.317 32.911 32.600 -0.010 0.000 1.782 119 M HN 0.302 nan 8.290 nan 0.000 0.457 120 Q N 5.066 124.857 119.800 -0.014 0.000 2.340 120 Q HA 0.403 4.743 4.340 0.000 0.000 0.249 120 Q C -0.872 175.117 176.000 -0.019 0.000 0.957 120 Q CA 0.236 56.028 55.803 -0.017 0.000 0.882 120 Q CB 1.089 29.816 28.738 -0.018 0.000 1.235 120 Q HN 0.719 nan 8.270 nan 0.000 0.439 121 I N 3.912 124.468 120.570 -0.024 0.000 2.382 121 I HA 0.256 4.426 4.170 0.000 0.000 0.285 121 I C -1.807 174.290 176.117 -0.033 0.000 1.007 121 I CA -1.914 59.371 61.300 -0.026 0.000 1.142 121 I CB 1.316 39.300 38.000 -0.026 0.000 1.289 121 I HN 0.327 nan 8.210 nan 0.000 0.453 122 P HA 0.265 nan 4.420 nan 0.000 0.271 122 P C 0.475 177.746 177.300 -0.047 0.000 1.233 122 P CA 0.380 63.459 63.100 -0.036 0.000 0.795 122 P CB 0.312 31.995 31.700 -0.027 0.000 0.936 123 G N -0.728 108.037 108.800 -0.058 0.000 2.752 123 G HA2 -0.157 3.803 3.960 0.000 0.000 0.234 123 G HA3 -0.157 3.803 3.960 0.000 0.000 0.234 123 G C -0.909 173.923 174.900 -0.114 0.000 1.367 123 G CA -0.326 44.728 45.100 -0.077 0.000 0.879 123 G HN 0.591 nan 8.290 nan 0.000 0.563 124 I N -0.384 120.099 120.570 -0.145 0.000 2.656 124 I HA 0.331 4.501 4.170 0.000 0.000 0.292 124 I C 0.251 176.296 176.117 -0.121 0.000 1.144 124 I CA -0.877 60.311 61.300 -0.188 0.000 1.038 124 I CB 2.170 39.928 38.000 -0.403 0.000 1.244 124 I HN 0.481 nan 8.210 nan 0.000 0.420 125 I N 5.839 126.360 120.570 -0.082 0.000 2.357 125 I HA 0.131 4.301 4.170 0.000 0.000 0.300 125 I C 0.366 176.474 176.117 -0.015 0.000 1.159 125 I CA 0.367 61.642 61.300 -0.041 0.000 1.339 125 I CB -0.022 37.959 38.000 -0.031 0.000 1.458 125 I HN 0.493 nan 8.210 nan 0.000 0.577 126 M N 7.694 127.300 119.600 0.009 0.000 2.188 126 M HA 0.306 4.786 4.480 0.000 0.000 0.354 126 M C -1.979 174.333 176.300 0.020 0.000 1.342 126 M CA -1.312 54.027 55.300 0.066 0.000 1.117 126 M CB 0.636 33.303 32.600 0.111 0.000 1.670 126 M HN 0.220 nan 8.290 nan 0.000 0.466 127 P HA 0.088 nan 4.420 nan 0.000 0.271 127 P C -0.465 176.816 177.300 -0.032 0.000 1.238 127 P CA -0.185 62.919 63.100 0.006 0.000 0.794 127 P CB 0.267 31.986 31.700 0.033 0.000 0.959 128 G N 0.850 109.634 108.800 -0.026 0.000 2.138 128 G HA2 0.122 4.082 3.960 0.000 0.000 0.256 128 G HA3 0.122 4.082 3.960 0.000 0.000 0.256 128 G C -0.504 174.335 174.900 -0.102 0.000 1.141 128 G CA -0.157 44.915 45.100 -0.047 0.000 0.967 128 G HN 0.419 nan 8.290 nan 0.000 0.435 129 L N 3.748 124.857 121.223 -0.189 0.000 2.283 129 L HA 0.315 4.655 4.340 0.000 0.000 0.287 129 L C 1.161 177.910 176.870 -0.203 0.000 1.073 129 L CA -0.651 53.945 54.840 -0.407 0.000 0.822 129 L CB 0.602 42.410 42.059 -0.418 0.000 1.186 129 L HN 0.602 nan 8.230 nan 0.000 0.436 130 R N 4.291 124.770 120.500 -0.035 0.000 2.679 130 R HA 0.108 4.448 4.340 0.000 0.000 0.268 130 R C -0.013 176.334 176.300 0.078 0.000 1.044 130 R CA -0.315 55.850 56.100 0.107 0.000 1.105 130 R CB 0.437 30.878 30.300 0.235 0.000 0.989 130 R HN 0.680 nan 8.270 nan 0.000 0.447 131 R N 4.444 124.960 120.500 0.028 0.000 2.347 131 R HA 0.124 4.464 4.340 0.000 0.000 0.304 131 R C -0.493 175.817 176.300 0.017 0.000 1.072 131 R CA -0.293 55.809 56.100 0.004 0.000 0.980 131 R CB 0.425 30.709 30.300 -0.027 0.000 0.986 131 R HN 0.527 nan 8.270 nan 0.000 0.448 132 L N 5.181 126.416 121.223 0.019 0.000 2.319 132 L HA 0.262 4.602 4.340 0.000 0.000 0.280 132 L C 0.706 177.556 176.870 -0.033 0.000 1.099 132 L CA -0.050 54.795 54.840 0.008 0.000 0.828 132 L CB 1.233 43.305 42.059 0.022 0.000 1.150 132 L HN 0.904 nan 8.230 nan 0.000 0.442 133 T N -1.165 113.357 114.554 -0.053 0.000 2.564 133 T HA 0.599 4.949 4.350 0.000 0.000 0.265 133 T C 1.065 175.706 174.700 -0.097 0.000 0.908 133 T CA -0.364 61.684 62.100 -0.086 0.000 1.166 133 T CB 1.278 70.080 68.868 -0.109 0.000 1.497 133 T HN 0.461 nan 8.240 nan 0.000 0.484 134 I N -0.791 119.697 120.570 -0.136 0.000 4.687 134 I HA -0.396 3.774 4.170 0.000 0.000 0.047 134 I C 2.284 178.330 176.117 -0.117 0.000 0.625 134 I CA 2.037 63.250 61.300 -0.145 0.000 0.733 134 I CB -1.065 36.870 38.000 -0.108 0.000 0.682 134 I HN 0.767 nan 8.210 nan 0.000 0.158 135 R N 1.185 121.631 120.500 -0.090 0.000 2.127 135 R HA -0.199 4.141 4.340 0.000 0.000 0.238 135 R C 1.385 177.631 176.300 -0.090 0.000 1.134 135 R CA 2.336 58.386 56.100 -0.083 0.000 0.975 135 R CB -0.263 29.997 30.300 -0.068 0.000 0.865 135 R HN 0.549 nan 8.270 nan 0.000 0.447 136 D N 0.248 120.595 120.400 -0.089 0.000 2.348 136 D HA -0.086 4.554 4.640 0.000 0.000 0.216 136 D C 1.681 177.924 176.300 -0.095 0.000 0.970 136 D CA 0.637 54.585 54.000 -0.085 0.000 0.889 136 D CB 0.217 40.971 40.800 -0.078 0.000 0.912 136 D HN 0.351 nan 8.370 nan 0.000 0.524 137 L N -0.012 121.143 121.223 -0.113 0.000 2.249 137 L HA 0.103 4.443 4.340 0.000 0.000 0.207 137 L C 1.128 177.963 176.870 -0.060 0.000 1.090 137 L CA 0.321 55.093 54.840 -0.114 0.000 0.802 137 L CB 0.114 42.040 42.059 -0.222 0.000 0.947 137 L HN -0.117 nan 8.230 nan 0.000 0.453 138 L N -0.222 120.957 121.223 -0.074 0.000 2.421 138 L HA 0.434 4.774 4.340 0.000 0.000 0.263 138 L C 0.531 177.314 176.870 -0.145 0.000 1.122 138 L CA -0.727 54.058 54.840 -0.092 0.000 0.804 138 L CB 0.792 42.784 42.059 -0.111 0.000 1.150 138 L HN -0.054 nan 8.230 nan 0.000 0.457 139 A N 1.598 124.301 122.820 -0.195 0.000 2.477 139 A HA 0.301 4.621 4.320 0.000 0.000 0.246 139 A C -0.336 177.062 177.584 -0.310 0.000 1.078 139 A CA -0.159 51.740 52.037 -0.229 0.000 0.770 139 A CB 0.096 18.951 19.000 -0.242 0.000 1.011 139 A HN 0.740 nan 8.150 nan 0.000 0.494 140 Q N 0.698 120.332 119.800 -0.277 0.000 2.307 140 Q HA 0.576 4.916 4.340 0.000 0.000 0.262 140 Q C 0.105 175.876 176.000 -0.383 0.000 0.961 140 Q CA -0.297 55.327 55.803 -0.299 0.000 0.882 140 Q CB 2.166 30.799 28.738 -0.175 0.000 1.264 140 Q HN 0.883 nan 8.270 nan 0.000 0.446 141 G N 1.791 110.263 108.800 -0.546 0.000 2.619 141 G HA2 0.659 4.619 3.960 0.000 0.000 0.296 141 G HA3 0.659 4.619 3.960 0.000 0.000 0.296 141 G C -1.100 173.770 174.900 -0.050 0.000 1.334 141 G CA -0.752 44.011 45.100 -0.562 0.000 0.934 141 G HN 0.421 nan 8.290 nan 0.000 0.476 142 R N -0.168 120.478 120.500 0.243 0.000 2.637 142 R HA 0.746 5.086 4.340 0.000 0.000 0.291 142 R C -0.695 175.840 176.300 0.391 0.000 0.963 142 R CA -0.698 55.575 56.100 0.288 0.000 0.901 142 R CB 2.331 32.717 30.300 0.144 0.000 1.160 142 R HN 0.525 nan 8.270 nan 0.000 0.457 143 T N -1.017 113.696 114.554 0.264 0.000 2.888 143 T HA 0.379 4.729 4.350 0.000 0.000 0.288 143 T C -0.022 174.722 174.700 0.073 0.000 1.063 143 T CA -0.393 61.785 62.100 0.130 0.000 1.010 143 T CB 1.535 70.433 68.868 0.051 0.000 1.214 143 T HN 0.454 nan 8.240 nan 0.000 0.533 144 S N 0.515 116.231 115.700 0.028 0.000 2.960 144 S HA 0.363 4.833 4.470 0.000 0.000 0.256 144 S C -0.044 174.558 174.600 0.003 0.000 1.017 144 S CA -0.459 57.754 58.200 0.021 0.000 1.144 144 S CB 0.498 63.709 63.200 0.019 0.000 1.109 144 S HN 0.551 nan 8.310 nan 0.000 0.638 145 S N 2.461 118.155 115.700 -0.010 0.000 2.776 145 S HA 0.340 4.810 4.470 0.000 0.000 0.306 145 S C 1.004 175.598 174.600 -0.010 0.000 1.114 145 S CA -0.780 57.409 58.200 -0.019 0.000 0.973 145 S CB 0.587 63.761 63.200 -0.043 0.000 1.250 145 S HN 0.514 nan 8.310 nan 0.000 0.549 146 N N 0.388 119.080 118.700 -0.013 0.000 2.325 146 N HA 0.299 5.039 4.740 0.000 0.000 0.182 146 N C -0.132 175.375 175.510 -0.006 0.000 1.088 146 N CA 0.361 53.408 53.050 -0.004 0.000 0.879 146 N CB 0.440 38.925 38.487 -0.004 0.000 0.983 146 N HN 0.615 nan 8.380 nan 0.000 0.471 147 A N -0.186 122.620 122.820 -0.024 0.000 2.522 147 A HA 0.548 4.868 4.320 0.000 0.000 0.294 147 A C -2.350 175.195 177.584 -0.066 0.000 1.001 147 A CA -0.797 51.222 52.037 -0.030 0.000 0.642 147 A CB 0.275 19.268 19.000 -0.013 0.000 1.326 147 A HN 0.175 nan 8.150 nan 0.000 0.435 148 L N 0.860 122.036 121.223 -0.079 0.000 2.476 148 L HA 0.529 4.869 4.340 0.000 0.000 0.269 148 L C -0.729 176.115 176.870 -0.042 0.000 0.965 148 L CA -0.243 54.532 54.840 -0.108 0.000 0.845 148 L CB 1.776 43.685 42.059 -0.250 0.000 1.259 148 L HN 0.850 nan 8.230 nan 0.000 0.403 149 E N 4.850 125.016 120.200 -0.057 0.000 2.129 149 E HA 0.200 4.550 4.350 0.000 0.000 0.283 149 E C -1.305 175.272 176.600 -0.039 0.000 1.080 149 E CA -0.235 56.111 56.400 -0.091 0.000 0.867 149 E CB 0.599 30.243 29.700 -0.093 0.000 1.056 149 E HN 0.424 nan 8.360 nan 0.000 0.404 150 Y N 0.420 120.728 120.300 0.014 0.000 2.565 150 Y HA 0.712 5.262 4.550 0.000 0.000 0.325 150 Y C -0.396 175.538 175.900 0.057 0.000 1.221 150 Y CA -1.303 56.812 58.100 0.025 0.000 1.316 150 Y CB 0.589 39.102 38.460 0.088 0.000 1.404 150 Y HN 0.077 nan 8.280 nan 0.000 0.527 151 V N 1.594 121.716 119.914 0.346 0.000 2.760 151 V HA 0.553 4.673 4.120 0.000 0.000 0.309 151 V C -0.872 175.450 176.094 0.381 0.000 1.077 151 V CA -1.174 61.297 62.300 0.284 0.000 0.910 151 V CB 1.777 33.742 31.823 0.236 0.000 1.008 151 V HN 0.923 nan 8.190 nan 0.000 0.424 152 R N 2.051 122.744 120.500 0.323 0.000 2.599 152 R HA 0.625 4.965 4.340 0.000 0.000 0.295 152 R C -0.398 175.876 176.300 -0.043 0.000 0.963 152 R CA -0.739 55.486 56.100 0.209 0.000 0.883 152 R CB 2.297 32.777 30.300 0.301 0.000 1.171 152 R HN 0.750 nan 8.270 nan 0.000 0.450 153 E N 2.183 122.233 120.200 -0.249 0.000 2.491 153 E HA -0.128 4.222 4.350 0.000 0.000 0.250 153 E C -0.079 176.345 176.600 -0.293 0.000 1.061 153 E CA 0.134 56.171 56.400 -0.604 0.000 0.942 153 E CB 0.717 30.159 29.700 -0.431 0.000 0.957 153 E HN 0.673 nan 8.360 nan 0.000 0.480 154 E N 3.364 123.393 120.200 -0.285 0.000 2.022 154 E HA 0.031 4.381 4.350 0.000 0.000 0.193 154 E C -0.431 176.121 176.600 -0.080 0.000 0.969 154 E CA 0.785 57.118 56.400 -0.111 0.000 0.834 154 E CB 0.411 30.079 29.700 -0.053 0.000 0.798 154 E HN 0.337 nan 8.360 nan 0.000 0.467 155 V N 1.601 121.473 119.914 -0.070 0.000 2.483 155 V HA 0.292 4.412 4.120 0.000 0.000 0.297 155 V C -1.028 175.077 176.094 0.019 0.000 1.027 155 V CA -0.761 61.533 62.300 -0.009 0.000 0.855 155 V CB 1.319 33.143 31.823 0.002 0.000 0.995 155 V HN 0.227 nan 8.190 nan 0.000 0.424 156 F N 3.838 123.740 119.950 -0.079 0.000 2.405 156 F HA 0.531 5.058 4.527 0.000 0.000 0.355 156 F C 0.692 176.474 175.800 -0.030 0.000 1.121 156 F CA -0.215 57.752 58.000 -0.055 0.000 1.112 156 F CB 1.370 40.328 39.000 -0.070 0.000 1.126 156 F HN 0.470 nan 8.300 nan 0.000 0.481 157 T N 5.443 120.032 114.554 0.060 0.000 3.145 157 T HA 0.128 4.478 4.350 0.000 0.000 0.362 157 T C -0.181 174.618 174.700 0.165 0.000 1.340 157 T CA -0.558 61.609 62.100 0.111 0.000 1.069 157 T CB -0.556 68.315 68.868 0.005 0.000 1.129 157 T HN 0.560 nan 8.240 nan 0.000 0.585 158 N N 2.425 121.381 118.700 0.427 0.000 2.518 158 N HA 0.136 4.876 4.740 0.000 0.000 0.266 158 N C 0.582 176.190 175.510 0.163 0.000 1.196 158 N CA 0.048 53.340 53.050 0.405 0.000 0.947 158 N CB 0.426 39.094 38.487 0.302 0.000 1.098 158 N HN 0.314 nan 8.380 nan 0.000 0.450 159 N N 1.083 119.854 118.700 0.118 0.000 2.193 159 N HA 0.118 4.858 4.740 0.000 0.000 0.236 159 N C -1.267 174.263 175.510 0.033 0.000 1.347 159 N CA -0.250 52.834 53.050 0.057 0.000 0.812 159 N CB 0.731 39.241 38.487 0.038 0.000 1.297 159 N HN 0.583 nan 8.380 nan 0.000 0.499 160 A N 0.985 123.830 122.820 0.041 0.000 2.524 160 A HA 0.320 4.640 4.320 0.000 0.000 0.250 160 A C -0.069 177.502 177.584 -0.021 0.000 1.078 160 A CA 0.750 52.788 52.037 0.002 0.000 0.761 160 A CB 0.205 19.213 19.000 0.014 0.000 1.012 160 A HN 0.327 nan 8.150 nan 0.000 0.500 161 D N 0.136 120.504 120.400 -0.054 0.000 2.643 161 D HA 0.449 5.089 4.640 0.000 0.000 0.283 161 D C -0.341 175.904 176.300 -0.091 0.000 1.242 161 D CA -0.040 53.927 54.000 -0.055 0.000 0.863 161 D CB 1.733 42.512 40.800 -0.035 0.000 1.382 161 D HN 0.743 nan 8.370 nan 0.000 0.444 162 V N -0.319 119.553 119.914 -0.070 0.000 2.924 162 V HA 0.710 4.830 4.120 0.000 0.000 0.305 162 V C 0.162 176.206 176.094 -0.083 0.000 1.073 162 V CA -0.227 62.026 62.300 -0.078 0.000 1.098 162 V CB 0.722 32.518 31.823 -0.045 0.000 1.000 162 V HN 0.578 nan 8.190 nan 0.000 0.484 163 V N 0.042 119.902 119.914 -0.090 0.000 3.147 163 V HA 1.020 5.140 4.120 0.000 0.000 0.306 163 V C 0.002 176.098 176.094 0.004 0.000 1.209 163 V CA -0.315 61.956 62.300 -0.049 0.000 1.023 163 V CB 0.978 32.743 31.823 -0.097 0.000 1.059 163 V HN 1.687 nan 8.190 nan 0.000 0.435 164 A N 1.267 124.110 122.820 0.039 0.000 2.298 164 A HA 0.772 5.092 4.320 0.000 0.000 0.302 164 A C 0.080 177.710 177.584 0.078 0.000 1.177 164 A CA -0.750 51.315 52.037 0.046 0.000 0.912 164 A CB 0.382 19.402 19.000 0.033 0.000 1.331 164 A HN 0.972 nan 8.150 nan 0.000 0.504 165 E N 0.231 120.467 120.200 0.059 0.000 2.383 165 E HA 0.206 4.556 4.350 0.000 0.000 0.264 165 E C -0.216 176.415 176.600 0.052 0.000 1.050 165 E CA 0.100 56.535 56.400 0.060 0.000 0.896 165 E CB 0.388 30.111 29.700 0.038 0.000 0.982 165 E HN 0.624 nan 8.360 nan 0.000 0.424 166 K N -0.279 120.146 120.400 0.043 0.000 3.130 166 K HA -0.261 4.059 4.320 0.000 0.000 0.282 166 K C -1.047 175.576 176.600 0.039 0.000 1.145 166 K CA 0.446 56.747 56.287 0.024 0.000 0.831 166 K CB -1.104 31.405 32.500 0.015 0.000 1.226 166 K HN 0.545 nan 8.250 nan 0.000 0.478 167 A N 0.802 123.670 122.820 0.082 0.000 2.295 167 A HA 0.602 4.922 4.320 0.000 0.000 0.318 167 A C 0.122 177.793 177.584 0.145 0.000 1.134 167 A CA -0.688 51.413 52.037 0.106 0.000 0.827 167 A CB 0.607 19.679 19.000 0.120 0.000 1.136 167 A HN 0.271 nan 8.150 nan 0.000 0.493 168 L N 2.549 123.844 121.223 0.119 0.000 2.315 168 L HA 0.169 4.509 4.340 0.000 0.000 0.283 168 L C -0.675 176.335 176.870 0.234 0.000 1.089 168 L CA -0.475 54.439 54.840 0.123 0.000 0.833 168 L CB -0.240 41.861 42.059 0.069 0.000 1.170 168 L HN 0.584 nan 8.230 nan 0.000 0.442 169 Y N 3.811 124.113 120.300 0.003 0.000 2.578 169 Y HA 0.126 4.676 4.550 0.000 0.000 0.339 169 Y C -1.414 174.489 175.900 0.005 0.000 1.231 169 Y CA -2.468 55.635 58.100 0.005 0.000 1.461 169 Y CB -0.372 38.091 38.460 0.005 0.000 1.323 169 Y HN 0.438 nan 8.280 nan 0.000 0.590 170 P HA 0.123 nan 4.420 nan 0.000 0.271 170 P C -0.764 176.570 177.300 0.057 0.000 1.218 170 P CA -0.454 62.675 63.100 0.048 0.000 0.780 170 P CB 0.590 32.290 31.700 0.001 0.000 0.901 171 E N 1.283 121.507 120.200 0.039 0.000 2.166 171 E HA 0.387 4.737 4.350 0.000 0.000 0.275 171 E C -1.009 175.596 176.600 0.008 0.000 0.941 171 E CA -0.497 55.919 56.400 0.026 0.000 0.784 171 E CB 0.683 30.394 29.700 0.018 0.000 1.115 171 E HN 0.283 nan 8.360 nan 0.000 0.399 172 S N 3.531 119.226 115.700 -0.009 0.000 2.482 172 S HA 0.289 4.759 4.470 0.000 0.000 0.303 172 S C -1.028 173.506 174.600 -0.110 0.000 1.091 172 S CA -0.855 57.317 58.200 -0.046 0.000 1.057 172 S CB 1.460 64.641 63.200 -0.031 0.000 1.031 172 S HN 0.561 nan 8.310 nan 0.000 0.485 173 D N 1.632 121.949 120.400 -0.140 0.000 2.342 173 D HA 0.552 5.192 4.640 0.000 0.000 0.243 173 D C -1.137 175.011 176.300 -0.253 0.000 1.019 173 D CA -0.438 53.477 54.000 -0.141 0.000 0.864 173 D CB 1.258 42.018 40.800 -0.066 0.000 1.315 173 D HN 0.428 nan 8.370 nan 0.000 0.468 174 I N 2.114 122.582 120.570 -0.169 0.000 2.503 174 I HA 0.115 4.285 4.170 0.000 0.000 0.282 174 I C -0.039 176.147 176.117 0.115 0.000 1.059 174 I CA -0.569 60.642 61.300 -0.147 0.000 1.081 174 I CB 2.032 39.949 38.000 -0.138 0.000 1.210 174 I HN 0.061 nan 8.210 nan 0.000 0.450 175 T N 5.608 120.181 114.554 0.032 0.000 2.869 175 T HA 0.459 4.809 4.350 0.000 0.000 0.295 175 T C -0.573 174.162 174.700 0.060 0.000 0.987 175 T CA 0.220 62.377 62.100 0.096 0.000 1.109 175 T CB 0.401 69.284 68.868 0.025 0.000 0.932 175 T HN 0.108 nan 8.240 nan 0.000 0.518 176 F N 1.447 121.392 119.950 -0.009 0.000 2.507 176 F HA 0.456 4.983 4.527 0.000 0.000 0.325 176 F C 0.617 176.423 175.800 0.011 0.000 1.116 176 F CA -0.910 57.095 58.000 0.009 0.000 0.930 176 F CB 1.962 40.963 39.000 0.002 0.000 1.146 176 F HN 0.409 nan 8.300 nan 0.000 0.447 177 S N 3.632 119.408 115.700 0.126 0.000 2.438 177 S HA 0.270 4.740 4.470 0.000 0.000 0.293 177 S C -0.342 174.308 174.600 0.083 0.000 1.141 177 S CA -0.698 57.552 58.200 0.084 0.000 1.080 177 S CB 0.233 63.464 63.200 0.052 0.000 0.978 177 S HN 0.617 nan 8.310 nan 0.000 0.479 178 K N 4.330 124.753 120.400 0.037 0.000 2.284 178 K HA 0.210 4.530 4.320 0.000 0.000 0.287 178 K C -0.463 176.071 176.600 -0.109 0.000 1.081 178 K CA -0.379 55.895 56.287 -0.023 0.000 0.910 178 K CB 0.271 32.759 32.500 -0.021 0.000 1.088 178 K HN 0.573 nan 8.250 nan 0.000 0.478 179 Q N 2.041 121.678 119.800 -0.271 0.000 2.345 179 Q HA 0.318 4.658 4.340 0.000 0.000 0.268 179 Q C -0.832 174.811 176.000 -0.595 0.000 1.054 179 Q CA -0.596 54.947 55.803 -0.434 0.000 0.835 179 Q CB 2.373 30.791 28.738 -0.534 0.000 1.339 179 Q HN 0.563 nan 8.270 nan 0.000 0.447 180 T N 0.959 115.309 114.554 -0.340 0.000 2.779 180 T HA 0.604 4.954 4.350 0.000 0.000 0.280 180 T C -0.593 174.058 174.700 -0.081 0.000 0.987 180 T CA -0.560 61.415 62.100 -0.209 0.000 0.966 180 T CB 1.196 70.005 68.868 -0.098 0.000 0.933 180 T HN 0.557 nan 8.240 nan 0.000 0.442 181 A N 4.385 127.220 122.820 0.026 0.000 2.294 181 A HA 0.546 4.866 4.320 0.000 0.000 0.316 181 A C 0.211 177.848 177.584 0.088 0.000 1.359 181 A CA -0.786 51.359 52.037 0.179 0.000 0.956 181 A CB 0.038 19.243 19.000 0.342 0.000 1.155 181 A HN 0.715 nan 8.150 nan 0.000 0.544 182 N N 1.149 119.897 118.700 0.080 0.000 2.498 182 N HA 0.330 5.070 4.740 0.000 0.000 0.287 182 N C -0.571 174.976 175.510 0.061 0.000 1.097 182 N CA -0.246 52.835 53.050 0.052 0.000 0.973 182 N CB 1.867 40.379 38.487 0.041 0.000 1.153 182 N HN 0.301 nan 8.380 nan 0.000 0.472 183 V N 3.365 123.306 119.914 0.045 0.000 2.368 183 V HA 0.162 4.282 4.120 0.000 0.000 0.266 183 V C 0.581 176.698 176.094 0.040 0.000 1.045 183 V CA -0.370 61.959 62.300 0.049 0.000 0.899 183 V CB 0.395 32.243 31.823 0.041 0.000 1.006 183 V HN 0.371 nan 8.190 nan 0.000 0.470 184 K N 2.787 123.212 120.400 0.041 0.000 2.095 184 K HA 0.641 4.961 4.320 0.000 0.000 0.252 184 K C -0.087 176.528 176.600 0.025 0.000 0.977 184 K CA -0.415 55.890 56.287 0.031 0.000 0.900 184 K CB 1.908 34.425 32.500 0.030 0.000 1.060 184 K HN 0.612 nan 8.250 nan 0.000 0.449 185 T N 1.743 116.308 114.554 0.019 0.000 2.841 185 T HA 0.624 4.974 4.350 0.000 0.000 0.283 185 T C 0.120 174.823 174.700 0.005 0.000 1.000 185 T CA -0.623 61.486 62.100 0.015 0.000 0.977 185 T CB 0.890 69.770 68.868 0.021 0.000 0.979 185 T HN 0.324 nan 8.240 nan 0.000 0.446 186 I N 1.890 122.455 120.570 -0.008 0.000 2.545 186 I HA 0.867 5.037 4.170 0.000 0.000 0.292 186 I C -0.025 176.067 176.117 -0.041 0.000 1.040 186 I CA -0.925 60.352 61.300 -0.038 0.000 1.068 186 I CB 1.886 39.845 38.000 -0.069 0.000 1.251 186 I HN 0.859 nan 8.210 nan 0.000 0.424 187 A N 4.061 126.845 122.820 -0.060 0.000 2.410 187 A HA 0.807 5.127 4.320 0.000 0.000 0.300 187 A C -1.693 175.922 177.584 0.051 0.000 1.077 187 A CA -0.603 51.432 52.037 -0.004 0.000 0.610 187 A CB 1.583 20.640 19.000 0.095 0.000 1.371 187 A HN 1.008 nan 8.150 nan 0.000 0.510 188 H N -1.583 117.529 119.070 0.071 0.000 3.093 188 H HA 0.537 5.093 4.556 0.000 0.000 0.312 188 H C -1.361 174.032 175.328 0.108 0.000 1.213 188 H CA -0.950 55.130 56.048 0.054 0.000 1.366 188 H CB 0.512 30.241 29.762 -0.054 0.000 1.998 188 H HN 1.301 nan 8.280 nan 0.000 0.522 189 W N 2.029 123.366 121.300 0.060 0.000 2.576 189 W HA 0.714 5.374 4.660 0.000 0.000 0.360 189 W C -1.751 174.728 176.519 -0.066 0.000 1.109 189 W CA -1.325 56.011 57.345 -0.015 0.000 1.237 189 W CB 0.921 30.388 29.460 0.011 0.000 1.369 189 W HN 0.364 nan 8.180 nan 0.000 0.609 190 V N 1.849 121.827 119.914 0.106 0.000 2.569 190 V HA 0.160 4.280 4.120 0.000 0.000 0.301 190 V C -0.359 175.838 176.094 0.172 0.000 1.044 190 V CA -0.743 61.520 62.300 -0.062 0.000 0.874 190 V CB 1.317 33.074 31.823 -0.110 0.000 1.002 190 V HN 0.654 nan 8.190 nan 0.000 0.424 191 Q N 2.758 122.664 119.800 0.176 0.000 2.296 191 Q HA 0.741 5.081 4.340 0.000 0.000 0.257 191 Q C -0.315 175.754 176.000 0.115 0.000 0.942 191 Q CA -0.131 55.831 55.803 0.266 0.000 0.939 191 Q CB 1.499 30.485 28.738 0.413 0.000 1.198 191 Q HN 0.996 nan 8.270 nan 0.000 0.429 192 A N 2.634 125.515 122.820 0.101 0.000 2.532 192 A HA 0.589 4.909 4.320 0.000 0.000 0.290 192 A C -1.084 176.535 177.584 0.059 0.000 1.143 192 A CA -0.682 51.392 52.037 0.063 0.000 0.728 192 A CB 1.994 21.024 19.000 0.050 0.000 1.317 192 A HN 0.587 nan 8.150 nan 0.000 0.414 193 S N -0.409 115.317 115.700 0.044 0.000 2.474 193 S HA 0.184 4.654 4.470 0.000 0.000 0.276 193 S C 1.153 175.775 174.600 0.036 0.000 1.227 193 S CA -0.346 57.876 58.200 0.036 0.000 1.050 193 S CB 0.172 63.388 63.200 0.026 0.000 0.939 193 S HN 0.718 nan 8.310 nan 0.000 0.490 194 R N 3.486 124.009 120.500 0.038 0.000 2.241 194 R HA -0.079 4.261 4.340 0.000 0.000 0.224 194 R C 1.759 178.076 176.300 0.029 0.000 1.101 194 R CA 1.430 57.553 56.100 0.039 0.000 0.995 194 R CB -0.070 30.257 30.300 0.046 0.000 0.870 194 R HN 0.781 nan 8.270 nan 0.000 0.463 195 Q N -0.471 119.342 119.800 0.022 0.000 2.046 195 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 195 Q C 2.113 178.123 176.000 0.016 0.000 0.975 195 Q CA 1.618 57.431 55.803 0.016 0.000 0.836 195 Q CB 0.060 28.804 28.738 0.010 0.000 0.896 195 Q HN 0.188 nan 8.270 nan 0.000 0.428 196 V N 1.046 120.971 119.914 0.019 0.000 2.407 196 V HA -0.266 3.854 4.120 0.000 0.000 0.248 196 V C 2.253 178.360 176.094 0.022 0.000 1.055 196 V CA 1.359 63.670 62.300 0.018 0.000 1.049 196 V CB -0.513 31.322 31.823 0.020 0.000 0.662 196 V HN 0.411 nan 8.190 nan 0.000 0.455 197 M N -0.285 119.331 119.600 0.027 0.000 2.149 197 M HA -0.159 4.321 4.480 0.000 0.000 0.261 197 M C 1.918 178.233 176.300 0.025 0.000 1.064 197 M CA 1.596 56.914 55.300 0.031 0.000 1.102 197 M CB -1.295 31.327 32.600 0.036 0.000 1.369 197 M HN 0.381 nan 8.290 nan 0.000 0.408 198 D N 0.368 120.782 120.400 0.022 0.000 2.194 198 D HA -0.104 4.536 4.640 0.000 0.000 0.204 198 D C 1.426 177.734 176.300 0.014 0.000 0.964 198 D CA 0.945 54.956 54.000 0.019 0.000 0.846 198 D CB -0.050 40.761 40.800 0.018 0.000 0.962 198 D HN 0.366 nan 8.370 nan 0.000 0.490 199 D N 0.488 120.895 120.400 0.012 0.000 2.234 199 D HA 0.018 4.658 4.640 0.000 0.000 0.205 199 D C 0.613 176.916 176.300 0.005 0.000 0.962 199 D CA 0.450 54.454 54.000 0.007 0.000 0.855 199 D CB 0.414 41.217 40.800 0.005 0.000 0.951 199 D HN 0.019 nan 8.370 nan 0.000 0.500 200 A N 1.241 124.066 122.820 0.009 0.000 2.323 200 A HA 0.475 4.795 4.320 0.000 0.000 0.305 200 A C -1.931 175.662 177.584 0.014 0.000 1.275 200 A CA -1.281 50.760 52.037 0.007 0.000 0.804 200 A CB 1.544 20.547 19.000 0.005 0.000 1.152 200 A HN -0.176 nan 8.150 nan 0.000 0.487 201 P HA -0.205 nan 4.420 nan 0.000 0.200 201 P C 1.462 178.777 177.300 0.026 0.000 1.007 201 P CA 1.678 64.788 63.100 0.017 0.000 0.916 201 P CB -0.167 31.540 31.700 0.010 0.000 0.696 202 M N -1.155 118.460 119.600 0.025 0.000 2.800 202 M HA 0.035 4.515 4.480 0.000 0.000 0.235 202 M C 1.364 177.706 176.300 0.070 0.000 1.057 202 M CA 1.137 56.462 55.300 0.041 0.000 1.066 202 M CB -1.864 30.755 32.600 0.032 0.000 1.558 202 M HN -0.117 nan 8.290 nan 0.000 0.551 203 L N 1.075 122.336 121.223 0.062 0.000 1.989 203 L HA -0.202 4.138 4.340 0.000 0.000 0.211 203 L C 2.566 179.520 176.870 0.141 0.000 1.071 203 L CA 2.277 57.176 54.840 0.097 0.000 0.749 203 L CB -1.079 41.019 42.059 0.064 0.000 0.890 203 L HN 0.672 nan 8.230 nan 0.000 0.431 204 Q N -1.234 118.620 119.800 0.089 0.000 2.084 204 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 204 Q C 2.369 178.412 176.000 0.071 0.000 0.978 204 Q CA 1.926 57.772 55.803 0.071 0.000 0.844 204 Q CB -0.273 28.494 28.738 0.049 0.000 0.898 204 Q HN 0.617 nan 8.270 nan 0.000 0.426 205 S N -0.937 114.811 115.700 0.080 0.000 2.419 205 S HA -0.206 4.264 4.470 0.000 0.000 0.235 205 S C 1.542 176.206 174.600 0.107 0.000 1.019 205 S CA 1.307 59.551 58.200 0.075 0.000 0.982 205 S CB -0.348 62.893 63.200 0.069 0.000 0.789 205 S HN 0.664 nan 8.310 nan 0.000 0.490 206 Y N 1.599 121.902 120.300 0.005 0.000 2.177 206 Y HA 0.123 4.673 4.550 0.000 0.000 0.291 206 Y C 1.936 177.841 175.900 0.008 0.000 1.117 206 Y CA 1.031 59.133 58.100 0.004 0.000 1.114 206 Y CB -0.543 37.917 38.460 -0.001 0.000 1.017 206 Y HN 0.157 nan 8.280 nan 0.000 0.505 207 I N 1.401 121.932 120.570 -0.064 0.000 2.185 207 I HA -0.378 3.792 4.170 0.000 0.000 0.246 207 I C 1.751 177.777 176.117 -0.152 0.000 1.088 207 I CA 1.646 62.853 61.300 -0.154 0.000 1.347 207 I CB -1.714 36.281 38.000 -0.009 0.000 1.041 207 I HN 0.371 nan 8.210 nan 0.000 0.415 208 N N 1.570 120.226 118.700 -0.073 0.000 2.006 208 N HA -0.163 4.577 4.740 0.000 0.000 0.196 208 N C 1.437 176.909 175.510 -0.063 0.000 1.057 208 N CA 1.394 54.418 53.050 -0.043 0.000 0.853 208 N CB -0.521 37.962 38.487 -0.007 0.000 1.051 208 N HN 0.313 nan 8.380 nan 0.000 0.423 209 N N 0.324 118.979 118.700 -0.076 0.000 2.635 209 N HA -0.095 4.645 4.740 0.000 0.000 0.191 209 N C 1.260 176.698 175.510 -0.120 0.000 1.155 209 N CA 0.394 53.403 53.050 -0.069 0.000 0.927 209 N CB 0.109 38.571 38.487 -0.043 0.000 0.976 209 N HN 0.166 nan 8.380 nan 0.000 0.448 210 R N 0.271 120.639 120.500 -0.220 0.000 2.146 210 R HA 0.275 4.615 4.340 0.000 0.000 0.206 210 R C 2.032 178.302 176.300 -0.051 0.000 1.049 210 R CA 0.305 56.265 56.100 -0.234 0.000 1.029 210 R CB -0.214 29.765 30.300 -0.535 0.000 0.949 210 R HN 0.105 nan 8.270 nan 0.000 0.471 211 L N -0.010 121.181 121.223 -0.054 0.000 2.156 211 L HA -0.081 4.259 4.340 0.000 0.000 0.208 211 L C 1.754 178.682 176.870 0.096 0.000 1.095 211 L CA 0.597 55.451 54.840 0.023 0.000 0.770 211 L CB -0.266 41.786 42.059 -0.011 0.000 0.914 211 L HN 0.195 nan 8.230 nan 0.000 0.439 212 M N -1.034 118.603 119.600 0.062 0.000 2.080 212 M HA -0.266 4.215 4.480 0.000 0.000 0.260 212 M C 2.359 178.711 176.300 0.086 0.000 1.068 212 M CA 1.877 57.216 55.300 0.065 0.000 1.109 212 M CB -1.389 31.240 32.600 0.049 0.000 1.342 212 M HN 0.200 nan 8.290 nan 0.000 0.405 213 Y N 1.213 121.500 120.300 -0.022 0.000 2.145 213 Y HA -0.066 4.484 4.550 0.000 0.000 0.286 213 Y C 2.359 178.255 175.900 -0.007 0.000 1.145 213 Y CA 1.774 59.861 58.100 -0.023 0.000 1.148 213 Y CB -0.958 37.480 38.460 -0.037 0.000 0.981 213 Y HN 0.228 nan 8.280 nan 0.000 0.507 214 G N 0.451 109.207 108.800 -0.073 0.000 2.440 214 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 214 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 214 G C 1.590 176.416 174.900 -0.123 0.000 1.154 214 G CA 1.154 46.188 45.100 -0.111 0.000 0.767 214 G HN 0.457 nan 8.290 nan 0.000 0.552 215 L N 1.296 122.486 121.223 -0.056 0.000 2.007 215 L HA 0.300 4.640 4.340 0.000 0.000 0.205 215 L C 3.023 179.807 176.870 -0.143 0.000 1.073 215 L CA 2.177 56.928 54.840 -0.149 0.000 0.744 215 L CB -0.944 41.082 42.059 -0.055 0.000 0.898 215 L HN 0.204 nan 8.230 nan 0.000 0.435 216 A N -0.675 122.086 122.820 -0.098 0.000 2.131 216 A HA -0.202 4.118 4.320 0.000 0.000 0.220 216 A C 2.339 179.840 177.584 -0.138 0.000 1.158 216 A CA 1.869 53.854 52.037 -0.086 0.000 0.665 216 A CB -1.012 17.971 19.000 -0.029 0.000 0.795 216 A HN 0.585 nan 8.150 nan 0.000 0.460 217 L N -1.315 119.764 121.223 -0.239 0.000 2.044 217 L HA -0.099 4.241 4.340 0.000 0.000 0.205 217 L C 2.396 179.161 176.870 -0.175 0.000 1.075 217 L CA 1.399 56.072 54.840 -0.277 0.000 0.747 217 L CB -0.183 41.607 42.059 -0.448 0.000 0.903 217 L HN 0.150 nan 8.230 nan 0.000 0.435 218 K N 0.101 120.401 120.400 -0.166 0.000 2.288 218 K HA -0.204 4.116 4.320 0.000 0.000 0.201 218 K C 1.809 178.352 176.600 -0.095 0.000 1.048 218 K CA 1.023 57.234 56.287 -0.125 0.000 0.956 218 K CB -0.002 32.413 32.500 -0.142 0.000 0.746 218 K HN 0.458 nan 8.250 nan 0.000 0.461 219 E N 1.059 121.202 120.200 -0.096 0.000 2.038 219 E HA -0.216 4.134 4.350 0.000 0.000 0.195 219 E C 1.483 178.048 176.600 -0.058 0.000 1.000 219 E CA 1.482 57.841 56.400 -0.068 0.000 0.803 219 E CB 0.133 29.795 29.700 -0.063 0.000 0.750 219 E HN 0.335 nan 8.360 nan 0.000 0.448 220 E N -0.648 119.512 120.200 -0.067 0.000 2.072 220 E HA -0.104 4.246 4.350 0.000 0.000 0.190 220 E C 2.077 178.648 176.600 -0.050 0.000 0.982 220 E CA 0.679 57.044 56.400 -0.058 0.000 0.803 220 E CB -0.215 29.446 29.700 -0.064 0.000 0.755 220 E HN 0.431 nan 8.360 nan 0.000 0.453 221 G N 0.967 109.731 108.800 -0.059 0.000 2.462 221 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 221 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 221 G C 1.534 176.415 174.900 -0.031 0.000 1.121 221 G CA 0.562 45.633 45.100 -0.048 0.000 0.758 221 G HN 0.089 nan 8.290 nan 0.000 0.559 222 Q N -0.209 119.574 119.800 -0.029 0.000 2.063 222 Q HA 0.186 4.526 4.340 0.000 0.000 0.194 222 Q C 2.896 178.901 176.000 0.008 0.000 0.974 222 Q CA 0.289 56.086 55.803 -0.010 0.000 0.827 222 Q CB -0.603 28.128 28.738 -0.012 0.000 0.902 222 Q HN 0.473 nan 8.270 nan 0.000 0.462 223 L N 0.849 122.075 121.223 0.005 0.000 2.151 223 L HA -0.249 4.091 4.340 0.000 0.000 0.215 223 L C 2.382 179.276 176.870 0.041 0.000 1.084 223 L CA 0.934 55.788 54.840 0.023 0.000 0.764 223 L CB -0.568 41.490 42.059 -0.001 0.000 0.891 223 L HN 0.222 nan 8.230 nan 0.000 0.435 224 L N -0.118 121.116 121.223 0.018 0.000 2.056 224 L HA -0.006 4.334 4.340 0.000 0.000 0.202 224 L C 1.075 177.959 176.870 0.023 0.000 1.086 224 L CA 1.715 56.569 54.840 0.022 0.000 0.758 224 L CB -0.600 41.458 42.059 -0.002 0.000 0.912 224 L HN 0.368 nan 8.230 nan 0.000 0.446 225 N N 0.901 119.607 118.700 0.010 0.000 2.714 225 N HA 0.134 4.875 4.740 0.000 0.000 0.298 225 N C 0.230 175.747 175.510 0.011 0.000 1.298 225 N CA 0.026 53.081 53.050 0.008 0.000 1.007 225 N CB 0.265 38.753 38.487 0.001 0.000 1.318 225 N HN 0.201 nan 8.380 nan 0.000 0.516 226 G N 0.212 109.026 108.800 0.023 0.000 2.334 226 G HA2 -0.067 3.893 3.960 0.000 0.000 0.261 226 G HA3 -0.067 3.893 3.960 0.000 0.000 0.261 226 G C 0.834 175.748 174.900 0.023 0.000 1.257 226 G CA -0.164 44.953 45.100 0.028 0.000 0.935 226 G HN 0.099 nan 8.290 nan 0.000 0.480 227 D N 2.363 122.773 120.400 0.017 0.000 2.123 227 D HA -0.038 4.602 4.640 0.000 0.000 0.196 227 D C 2.357 178.667 176.300 0.018 0.000 0.992 227 D CA 2.137 56.145 54.000 0.014 0.000 0.833 227 D CB -0.190 40.616 40.800 0.011 0.000 0.954 227 D HN 0.818 nan 8.370 nan 0.000 0.455 228 G N -1.176 107.640 108.800 0.027 0.000 2.162 228 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 228 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 228 G C 0.377 175.292 174.900 0.025 0.000 0.976 228 G CA 0.750 45.870 45.100 0.033 0.000 0.655 228 G HN 0.397 nan 8.290 nan 0.000 0.533 229 T N 1.289 115.854 114.554 0.019 0.000 2.794 229 T HA 0.534 4.884 4.350 0.000 0.000 0.304 229 T C 1.652 176.362 174.700 0.016 0.000 0.973 229 T CA 1.018 63.127 62.100 0.016 0.000 0.972 229 T CB 0.684 69.559 68.868 0.012 0.000 0.952 229 T HN 1.808 nan 8.240 nan 0.000 0.509 230 G N 4.562 113.373 108.800 0.017 0.000 2.793 230 G HA2 -0.366 3.594 3.960 0.000 0.000 0.334 230 G HA3 -0.366 3.594 3.960 0.000 0.000 0.334 230 G C 0.935 175.847 174.900 0.019 0.000 1.186 230 G CA 0.541 45.651 45.100 0.017 0.000 0.960 230 G HN 0.628 nan 8.290 nan 0.000 0.562 231 D N 2.322 122.732 120.400 0.017 0.000 2.350 231 D HA 0.003 4.643 4.640 0.000 0.000 0.216 231 D C 1.264 177.575 176.300 0.019 0.000 0.968 231 D CA 0.541 54.552 54.000 0.018 0.000 0.894 231 D CB -0.143 40.666 40.800 0.016 0.000 0.909 231 D HN 0.372 nan 8.370 nan 0.000 0.520 232 N N 0.436 119.148 118.700 0.020 0.000 2.413 232 N HA 0.258 4.998 4.740 0.000 0.000 0.266 232 N C 0.093 175.623 175.510 0.034 0.000 1.238 232 N CA -0.316 52.747 53.050 0.021 0.000 0.972 232 N CB 1.482 39.980 38.487 0.018 0.000 1.210 232 N HN 0.008 nan 8.380 nan 0.000 0.547 233 L N 0.533 121.779 121.223 0.039 0.000 2.344 233 L HA 0.228 4.568 4.340 0.000 0.000 0.272 233 L C 0.797 177.714 176.870 0.078 0.000 1.035 233 L CA -0.499 54.378 54.840 0.062 0.000 0.807 233 L CB 1.241 43.336 42.059 0.059 0.000 1.237 233 L HN 0.469 nan 8.230 nan 0.000 0.442 234 E N 1.613 121.884 120.200 0.119 0.000 1.775 234 E HA 0.131 4.481 4.350 0.000 0.000 0.266 234 E C 0.155 176.856 176.600 0.168 0.000 1.191 234 E CA -0.412 56.063 56.400 0.125 0.000 1.048 234 E CB 0.389 30.185 29.700 0.160 0.000 1.081 234 E HN 0.714 nan 8.360 nan 0.000 0.434 235 G N 2.719 111.576 108.800 0.095 0.000 2.630 235 G HA2 -0.077 3.883 3.960 0.000 0.000 0.236 235 G HA3 -0.077 3.883 3.960 0.000 0.000 0.236 235 G C 1.053 175.995 174.900 0.070 0.000 1.248 235 G CA -0.491 44.665 45.100 0.094 0.000 0.844 235 G HN 0.594 nan 8.290 nan 0.000 0.588 236 L N 0.979 122.267 121.223 0.109 0.000 1.990 236 L HA -0.209 4.131 4.340 0.000 0.000 0.213 236 L C 2.758 179.626 176.870 -0.004 0.000 1.072 236 L CA 1.761 56.653 54.840 0.086 0.000 0.755 236 L CB -0.444 41.707 42.059 0.154 0.000 0.889 236 L HN 0.495 nan 8.230 nan 0.000 0.432 237 N N -0.026 118.680 118.700 0.009 0.000 2.205 237 N HA -0.207 4.533 4.740 0.000 0.000 0.186 237 N C 1.709 177.197 175.510 -0.036 0.000 1.015 237 N CA 1.026 54.065 53.050 -0.017 0.000 0.862 237 N CB -0.229 38.251 38.487 -0.011 0.000 0.986 237 N HN 0.169 nan 8.380 nan 0.000 0.429 238 K N 0.634 121.013 120.400 -0.035 0.000 2.097 238 K HA 0.053 4.373 4.320 0.000 0.000 0.205 238 K C 1.456 178.010 176.600 -0.076 0.000 1.050 238 K CA 0.822 57.085 56.287 -0.041 0.000 0.938 238 K CB -0.193 32.294 32.500 -0.022 0.000 0.718 238 K HN 0.003 nan 8.250 nan 0.000 0.442 239 V N 1.045 120.875 119.914 -0.142 0.000 2.331 239 V HA 0.152 4.272 4.120 0.000 0.000 0.242 239 V C 1.107 177.115 176.094 -0.143 0.000 1.034 239 V CA 0.680 62.851 62.300 -0.215 0.000 1.027 239 V CB -0.948 30.546 31.823 -0.549 0.000 0.667 239 V HN 0.418 nan 8.190 nan 0.000 0.457 240 A N 0.993 123.740 122.820 -0.121 0.000 2.624 240 A HA 0.121 4.441 4.320 0.000 0.000 0.231 240 A C 0.674 178.224 177.584 -0.056 0.000 1.034 240 A CA 0.680 52.671 52.037 -0.078 0.000 0.754 240 A CB -0.418 18.548 19.000 -0.056 0.000 0.953 240 A HN 0.468 nan 8.150 nan 0.000 0.509 241 T N 2.037 116.565 114.554 -0.043 0.000 2.897 241 T HA 0.499 4.849 4.350 0.000 0.000 0.294 241 T C 0.779 175.469 174.700 -0.017 0.000 1.004 241 T CA 0.314 62.395 62.100 -0.030 0.000 1.106 241 T CB 1.090 69.941 68.868 -0.028 0.000 0.949 241 T HN 1.183 nan 8.240 nan 0.000 0.520 242 A N 2.345 125.159 122.820 -0.011 0.000 2.425 242 A HA 0.344 4.664 4.320 0.000 0.000 0.242 242 A C -0.174 177.443 177.584 0.055 0.000 1.077 242 A CA -0.420 51.625 52.037 0.013 0.000 0.781 242 A CB -0.216 18.791 19.000 0.011 0.000 1.020 242 A HN 0.825 nan 8.150 nan 0.000 0.494 243 Y N 1.137 121.417 120.300 -0.033 0.000 2.497 243 Y HA 0.108 4.658 4.550 0.000 0.000 0.334 243 Y C 0.619 176.535 175.900 0.027 0.000 1.199 243 Y CA -0.015 58.100 58.100 0.025 0.000 1.425 243 Y CB 0.582 39.095 38.460 0.088 0.000 1.291 243 Y HN 0.714 nan 8.280 nan 0.000 0.562 244 D N 4.595 124.563 120.400 -0.720 0.000 2.359 244 D HA 0.002 4.642 4.640 0.000 0.000 0.250 244 D C 0.348 176.206 176.300 -0.735 0.000 1.264 244 D CA 0.169 53.828 54.000 -0.568 0.000 0.911 244 D CB 0.935 41.495 40.800 -0.401 0.000 1.056 244 D HN 0.848 nan 8.370 nan 0.000 0.499 245 T N 1.557 115.931 114.554 -0.301 0.000 2.977 245 T HA -0.150 4.200 4.350 0.000 0.000 0.271 245 T C 1.833 176.462 174.700 -0.118 0.000 1.105 245 T CA 0.748 62.791 62.100 -0.095 0.000 1.116 245 T CB 0.121 68.999 68.868 0.015 0.000 0.878 245 T HN 0.295 nan 8.240 nan 0.000 0.509 246 S N 0.616 116.216 115.700 -0.166 0.000 2.436 246 S HA 0.126 4.596 4.470 0.000 0.000 0.228 246 S C 1.820 176.319 174.600 -0.168 0.000 1.014 246 S CA 0.264 58.387 58.200 -0.128 0.000 0.950 246 S CB -0.398 62.741 63.200 -0.102 0.000 0.784 246 S HN 0.471 nan 8.310 nan 0.000 0.504 247 L N 1.594 122.653 121.223 -0.273 0.000 2.450 247 L HA -0.006 4.334 4.340 0.000 0.000 0.224 247 L C 0.539 177.112 176.870 -0.495 0.000 1.149 247 L CA 0.197 54.816 54.840 -0.370 0.000 0.816 247 L CB -0.545 41.253 42.059 -0.435 0.000 0.932 247 L HN 0.273 nan 8.230 nan 0.000 0.449 248 N N 0.877 119.423 118.700 -0.257 0.000 2.508 248 N HA 0.364 5.104 4.740 0.000 0.000 0.264 248 N C -0.204 175.266 175.510 -0.068 0.000 1.216 248 N CA 0.340 53.316 53.050 -0.124 0.000 0.943 248 N CB 1.369 39.864 38.487 0.015 0.000 1.113 248 N HN 0.050 nan 8.380 nan 0.000 0.447 249 A N 0.812 123.637 122.820 0.008 0.000 2.498 249 A HA 0.506 4.826 4.320 0.000 0.000 0.298 249 A C -0.221 177.387 177.584 0.040 0.000 1.075 249 A CA -0.730 51.323 52.037 0.025 0.000 0.714 249 A CB 0.828 19.857 19.000 0.048 0.000 1.299 249 A HN 0.476 nan 8.150 nan 0.000 0.407 250 T N 1.157 115.727 114.554 0.028 0.000 2.908 250 T HA 0.417 4.767 4.350 0.000 0.000 0.301 250 T C 1.424 176.145 174.700 0.035 0.000 1.019 250 T CA 1.738 63.855 62.100 0.027 0.000 1.152 250 T CB 0.436 69.315 68.868 0.019 0.000 0.966 250 T HN 2.201 nan 8.240 nan 0.000 0.540 251 G N 2.995 111.817 108.800 0.035 0.000 2.175 251 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 251 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 251 G C -0.100 174.829 174.900 0.049 0.000 0.982 251 G CA -0.315 44.808 45.100 0.038 0.000 0.641 251 G HN 0.689 nan 8.290 nan 0.000 0.527 252 D N 1.382 121.818 120.400 0.060 0.000 2.382 252 D HA 0.498 5.138 4.640 0.000 0.000 0.240 252 D C 1.331 177.664 176.300 0.054 0.000 1.146 252 D CA 1.199 55.245 54.000 0.076 0.000 0.897 252 D CB 1.165 42.033 40.800 0.113 0.000 1.197 252 D HN 0.522 nan 8.370 nan 0.000 0.432 253 T N -1.771 112.819 114.554 0.059 0.000 2.889 253 T HA 0.396 4.746 4.350 0.000 0.000 0.278 253 T C 1.262 175.977 174.700 0.024 0.000 0.995 253 T CA -0.729 61.404 62.100 0.054 0.000 0.966 253 T CB 1.370 70.288 68.868 0.083 0.000 1.237 253 T HN 0.221 nan 8.240 nan 0.000 0.591 254 R N -0.188 120.337 120.500 0.042 0.000 2.092 254 R HA 0.020 4.360 4.340 0.000 0.000 0.231 254 R C 2.707 179.031 176.300 0.040 0.000 1.119 254 R CA 1.254 57.358 56.100 0.007 0.000 0.970 254 R CB -0.899 29.553 30.300 0.254 0.000 0.864 254 R HN 0.777 nan 8.270 nan 0.000 0.440 255 A N 1.501 124.410 122.820 0.148 0.000 1.902 255 A HA -0.189 4.131 4.320 0.000 0.000 0.217 255 A C 1.667 179.391 177.584 0.234 0.000 1.181 255 A CA 1.565 53.757 52.037 0.257 0.000 0.623 255 A CB -0.384 18.805 19.000 0.315 0.000 0.818 255 A HN 0.181 nan 8.150 nan 0.000 0.443 256 D N 0.074 120.555 120.400 0.134 0.000 2.158 256 D HA -0.161 4.479 4.640 0.000 0.000 0.197 256 D C 1.890 178.150 176.300 -0.067 0.000 0.995 256 D CA 1.446 55.456 54.000 0.017 0.000 0.846 256 D CB -0.226 40.600 40.800 0.044 0.000 0.941 256 D HN 0.559 nan 8.370 nan 0.000 0.456 257 I N 0.519 121.085 120.570 -0.007 0.000 2.113 257 I HA -0.273 3.897 4.170 0.000 0.000 0.238 257 I C 2.334 178.391 176.117 -0.100 0.000 1.070 257 I CA 0.718 61.993 61.300 -0.042 0.000 1.332 257 I CB -0.279 37.446 38.000 -0.459 0.000 1.044 257 I HN -0.089 nan 8.210 nan 0.000 0.402 258 I N 1.332 121.803 120.570 -0.166 0.000 2.236 258 I HA -0.326 3.844 4.170 0.000 0.000 0.249 258 I C 2.686 178.818 176.117 0.025 0.000 1.102 258 I CA 1.788 63.063 61.300 -0.042 0.000 1.365 258 I CB -0.734 37.342 38.000 0.126 0.000 1.051 258 I HN 0.209 nan 8.210 nan 0.000 0.420 259 A N -0.294 122.470 122.820 -0.093 0.000 1.877 259 A HA -0.253 4.067 4.320 0.000 0.000 0.216 259 A C 2.281 179.741 177.584 -0.207 0.000 1.186 259 A CA 1.791 53.565 52.037 -0.437 0.000 0.620 259 A CB -0.942 17.616 19.000 -0.737 0.000 0.822 259 A HN 0.465 nan 8.150 nan 0.000 0.443 260 H N -0.188 118.891 119.070 0.015 0.000 2.353 260 H HA -0.138 4.418 4.556 0.000 0.000 0.298 260 H C 2.591 178.094 175.328 0.292 0.000 1.103 260 H CA 1.575 57.727 56.048 0.173 0.000 1.293 260 H CB -0.749 29.189 29.762 0.293 0.000 1.372 260 H HN 0.527 nan 8.280 nan 0.000 0.501 261 A N 1.355 124.443 122.820 0.445 0.000 1.873 261 A HA -0.167 4.153 4.320 0.000 0.000 0.218 261 A C 2.700 180.430 177.584 0.244 0.000 1.193 261 A CA 1.698 53.983 52.037 0.413 0.000 0.629 261 A CB -1.006 18.245 19.000 0.418 0.000 0.826 261 A HN 0.351 nan 8.150 nan 0.000 0.447 262 I N -1.652 119.019 120.570 0.168 0.000 2.399 262 I HA -0.307 3.863 4.170 0.000 0.000 0.254 262 I C 2.456 178.641 176.117 0.113 0.000 1.146 262 I CA 1.936 63.301 61.300 0.109 0.000 1.412 262 I CB -0.418 37.603 38.000 0.036 0.000 1.076 262 I HN 0.625 nan 8.210 nan 0.000 0.432 263 Y N 1.538 121.856 120.300 0.030 0.000 2.206 263 Y HA -0.229 4.321 4.550 0.000 0.000 0.292 263 Y C 2.611 178.535 175.900 0.041 0.000 1.123 263 Y CA 1.577 59.691 58.100 0.022 0.000 1.142 263 Y CB -0.577 37.897 38.460 0.024 0.000 1.006 263 Y HN 0.108 nan 8.280 nan 0.000 0.518 264 Q N -0.166 119.519 119.800 -0.192 0.000 2.297 264 Q HA -0.140 4.200 4.340 0.000 0.000 0.208 264 Q C 1.879 177.760 176.000 -0.198 0.000 0.981 264 Q CA 1.713 57.347 55.803 -0.281 0.000 0.876 264 Q CB -0.098 28.619 28.738 -0.035 0.000 0.921 264 Q HN 0.480 nan 8.270 nan 0.000 0.446 265 V N -0.067 119.789 119.914 -0.096 0.000 2.453 265 V HA -0.209 3.911 4.120 0.000 0.000 0.247 265 V C 2.072 178.126 176.094 -0.066 0.000 1.048 265 V CA 2.044 64.316 62.300 -0.046 0.000 1.049 265 V CB -0.728 31.099 31.823 0.006 0.000 0.672 265 V HN 0.440 nan 8.190 nan 0.000 0.457 266 T N -0.469 114.013 114.554 -0.121 0.000 2.929 266 T HA -0.154 4.196 4.350 0.000 0.000 0.271 266 T C 1.714 176.315 174.700 -0.164 0.000 1.085 266 T CA 0.997 63.033 62.100 -0.107 0.000 1.125 266 T CB -0.248 68.570 68.868 -0.083 0.000 0.874 266 T HN 0.453 nan 8.240 nan 0.000 0.494 267 E N 1.729 121.773 120.200 -0.260 0.000 2.268 267 E HA -0.060 4.290 4.350 0.000 0.000 0.195 267 E C 2.302 178.817 176.600 -0.141 0.000 0.995 267 E CA 0.993 57.260 56.400 -0.222 0.000 0.836 267 E CB -0.232 29.314 29.700 -0.257 0.000 0.763 267 E HN 0.691 nan 8.360 nan 0.000 0.491 268 S N -0.248 115.390 115.700 -0.103 0.000 2.605 268 S HA 0.063 4.533 4.470 0.000 0.000 0.217 268 S C 0.299 174.814 174.600 -0.143 0.000 0.958 268 S CA -0.071 58.080 58.200 -0.080 0.000 0.919 268 S CB -0.061 63.145 63.200 0.009 0.000 0.780 268 S HN 0.184 nan 8.310 nan 0.000 0.507 269 E N -0.319 119.801 120.200 -0.133 0.000 2.637 269 E HA -0.182 4.168 4.350 0.000 0.000 0.265 269 E C -0.807 175.688 176.600 -0.175 0.000 1.073 269 E CA 0.578 56.875 56.400 -0.172 0.000 0.778 269 E CB -2.096 27.450 29.700 -0.258 0.000 1.362 269 E HN 0.737 nan 8.360 nan 0.000 0.413 270 F N -0.161 119.755 119.950 -0.056 0.000 2.551 270 F HA 0.328 4.855 4.527 0.000 0.000 0.316 270 F C 0.573 176.353 175.800 -0.034 0.000 1.089 270 F CA -1.215 56.759 58.000 -0.042 0.000 0.915 270 F CB 1.876 40.844 39.000 -0.053 0.000 1.186 270 F HN -0.224 nan 8.300 nan 0.000 0.456 271 S N 2.370 118.234 115.700 0.273 0.000 2.528 271 S HA 0.400 4.870 4.470 0.000 0.000 0.277 271 S C -0.014 174.613 174.600 0.044 0.000 1.297 271 S CA -0.722 57.548 58.200 0.116 0.000 1.052 271 S CB 1.147 64.406 63.200 0.098 0.000 0.917 271 S HN 0.646 nan 8.310 nan 0.000 0.492 272 A N 2.733 125.586 122.820 0.055 0.000 2.488 272 A HA 0.357 4.677 4.320 0.000 0.000 0.249 272 A C 1.265 178.896 177.584 0.077 0.000 1.083 272 A CA -0.309 51.761 52.037 0.056 0.000 0.768 272 A CB 0.321 19.373 19.000 0.086 0.000 1.017 272 A HN 0.779 nan 8.150 nan 0.000 0.496 273 S N 1.989 117.757 115.700 0.114 0.000 2.370 273 S HA 0.452 4.922 4.470 0.000 0.000 0.214 273 S C 0.950 175.656 174.600 0.176 0.000 1.033 273 S CA 1.075 59.370 58.200 0.159 0.000 0.941 273 S CB -0.177 63.163 63.200 0.233 0.000 0.886 273 S HN 1.427 nan 8.310 nan 0.000 0.521 274 G N -0.093 108.879 108.800 0.288 0.000 2.788 274 G HA2 0.664 4.624 3.960 0.000 0.000 0.293 274 G HA3 0.664 4.624 3.960 0.000 0.000 0.293 274 G C -1.751 173.232 174.900 0.140 0.000 1.392 274 G CA -0.769 44.389 45.100 0.097 0.000 0.810 274 G HN 0.384 nan 8.290 nan 0.000 0.508 275 I N -0.043 120.523 120.570 -0.007 0.000 2.545 275 I HA 0.493 4.663 4.170 0.000 0.000 0.292 275 I C -0.723 175.340 176.117 -0.091 0.000 1.040 275 I CA -1.074 60.245 61.300 0.031 0.000 1.068 275 I CB 2.414 40.448 38.000 0.056 0.000 1.251 275 I HN 0.116 nan 8.210 nan 0.000 0.424 276 V N 6.937 126.840 119.914 -0.018 0.000 2.495 276 V HA 0.623 4.743 4.120 0.000 0.000 0.298 276 V C -0.216 175.886 176.094 0.013 0.000 1.031 276 V CA -0.432 61.828 62.300 -0.065 0.000 0.871 276 V CB 1.976 33.755 31.823 -0.074 0.000 0.988 276 V HN 0.503 nan 8.190 nan 0.000 0.432 277 L N 2.774 123.973 121.223 -0.040 0.000 2.568 277 L HA 0.537 4.877 4.340 0.000 0.000 0.257 277 L C -0.505 176.356 176.870 -0.015 0.000 1.024 277 L CA -0.684 54.155 54.840 -0.002 0.000 0.854 277 L CB 2.373 44.444 42.059 0.019 0.000 1.460 277 L HN 0.537 nan 8.230 nan 0.000 0.409 278 N N 1.385 120.079 118.700 -0.010 0.000 2.458 278 N HA 0.186 4.926 4.740 0.000 0.000 0.270 278 N C -2.034 173.499 175.510 0.039 0.000 1.102 278 N CA -1.439 51.609 53.050 -0.004 0.000 0.967 278 N CB 2.046 40.521 38.487 -0.020 0.000 1.078 278 N HN 0.265 nan 8.380 nan 0.000 0.471 279 P HA -0.218 nan 4.420 nan 0.000 0.219 279 P C 1.062 178.439 177.300 0.128 0.000 1.158 279 P CA 1.786 64.958 63.100 0.120 0.000 0.895 279 P CB 0.221 31.953 31.700 0.054 0.000 0.792 280 R N -0.816 119.718 120.500 0.056 0.000 2.105 280 R HA -0.149 4.191 4.340 0.000 0.000 0.239 280 R C 1.925 178.251 176.300 0.043 0.000 1.135 280 R CA 1.601 57.730 56.100 0.049 0.000 0.967 280 R CB -0.818 29.490 30.300 0.014 0.000 0.861 280 R HN 0.339 nan 8.270 nan 0.000 0.442 281 D N -0.165 120.233 120.400 -0.004 0.000 2.085 281 D HA -0.221 4.419 4.640 0.000 0.000 0.199 281 D C 1.614 177.907 176.300 -0.011 0.000 0.981 281 D CA 0.863 54.807 54.000 -0.092 0.000 0.834 281 D CB -0.489 40.152 40.800 -0.265 0.000 0.992 281 D HN 0.376 nan 8.370 nan 0.000 0.457 282 W N 1.754 122.986 121.300 -0.113 0.000 2.318 282 W HA -0.313 4.347 4.660 0.000 0.000 0.313 282 W C 2.270 178.748 176.519 -0.068 0.000 1.221 282 W CA 1.759 59.047 57.345 -0.096 0.000 1.266 282 W CB -0.508 28.907 29.460 -0.075 0.000 1.150 282 W HN 0.139 nan 8.180 nan 0.000 0.496 283 H N 0.846 119.750 119.070 -0.277 0.000 2.290 283 H HA -0.246 4.310 4.556 0.000 0.000 0.298 283 H C 2.281 177.399 175.328 -0.350 0.000 1.087 283 H CA 2.674 58.509 56.048 -0.356 0.000 1.291 283 H CB -1.034 28.659 29.762 -0.115 0.000 1.369 283 H HN 0.106 nan 8.280 nan 0.000 0.492 284 N N 0.334 118.886 118.700 -0.246 0.000 2.149 284 N HA -0.144 4.596 4.740 0.000 0.000 0.188 284 N C 2.018 177.348 175.510 -0.299 0.000 1.019 284 N CA 1.646 54.545 53.050 -0.251 0.000 0.857 284 N CB -0.086 38.344 38.487 -0.095 0.000 0.997 284 N HN 0.495 nan 8.380 nan 0.000 0.426 285 I N 1.159 121.540 120.570 -0.315 0.000 2.179 285 I HA -0.220 3.950 4.170 0.000 0.000 0.242 285 I C 2.597 178.358 176.117 -0.593 0.000 1.088 285 I CA 1.105 62.217 61.300 -0.313 0.000 1.357 285 I CB -0.472 37.416 38.000 -0.188 0.000 1.051 285 I HN 0.093 nan 8.210 nan 0.000 0.409 286 A N 1.123 123.350 122.820 -0.988 0.000 1.908 286 A HA -0.130 4.190 4.320 0.000 0.000 0.218 286 A C 1.849 179.013 177.584 -0.701 0.000 1.181 286 A CA 1.263 52.590 52.037 -1.184 0.000 0.627 286 A CB -1.007 17.322 19.000 -1.118 0.000 0.818 286 A HN 0.437 nan 8.150 nan 0.000 0.445 287 L N 0.500 121.348 121.223 -0.625 0.000 2.919 287 L HA 0.192 4.532 4.340 0.000 0.000 0.242 287 L C -0.426 176.327 176.870 -0.195 0.000 1.366 287 L CA -0.530 53.992 54.840 -0.529 0.000 1.212 287 L CB -0.710 41.015 42.059 -0.558 0.000 1.604 287 L HN 0.213 nan 8.230 nan 0.000 0.433 288 L N 1.031 122.211 121.223 -0.072 0.000 2.325 288 L HA 0.407 4.747 4.340 0.000 0.000 0.279 288 L C 0.066 177.059 176.870 0.206 0.000 1.054 288 L CA 0.118 55.003 54.840 0.076 0.000 0.804 288 L CB 1.298 43.413 42.059 0.095 0.000 1.200 288 L HN 0.182 nan 8.230 nan 0.000 0.436 289 K N 1.149 121.633 120.400 0.140 0.000 2.340 289 K HA 0.505 4.825 4.320 0.000 0.000 0.244 289 K C -1.219 175.408 176.600 0.045 0.000 0.973 289 K CA -0.928 55.413 56.287 0.090 0.000 0.828 289 K CB 1.597 34.108 32.500 0.019 0.000 1.226 289 K HN 0.622 nan 8.250 nan 0.000 0.437 290 D N -1.054 119.354 120.400 0.012 0.000 2.437 290 D HA 0.085 4.725 4.640 0.000 0.000 0.259 290 D C 0.137 176.432 176.300 -0.008 0.000 1.118 290 D CA -0.658 53.346 54.000 0.005 0.000 1.017 290 D CB 0.377 41.174 40.800 -0.005 0.000 1.120 290 D HN 0.435 nan 8.370 nan 0.000 0.541 291 N N -1.022 117.676 118.700 -0.004 0.000 2.609 291 N HA -0.117 4.623 4.740 0.000 0.000 0.190 291 N C 0.703 176.202 175.510 -0.019 0.000 1.157 291 N CA 0.324 53.369 53.050 -0.008 0.000 0.918 291 N CB 0.154 38.640 38.487 -0.002 0.000 0.978 291 N HN 0.444 nan 8.380 nan 0.000 0.448 292 E N -0.880 119.303 120.200 -0.028 0.000 2.244 292 E HA 0.132 4.482 4.350 0.000 0.000 0.196 292 E C 1.216 177.782 176.600 -0.056 0.000 0.939 292 E CA 0.725 57.102 56.400 -0.037 0.000 0.884 292 E CB 0.483 30.162 29.700 -0.035 0.000 0.850 292 E HN 0.251 nan 8.360 nan 0.000 0.481 293 G N 0.421 109.177 108.800 -0.073 0.000 4.020 293 G HA2 -0.190 3.770 3.960 0.000 0.000 0.195 293 G HA3 -0.190 3.770 3.960 0.000 0.000 0.195 293 G C -0.395 174.390 174.900 -0.193 0.000 1.819 293 G CA -0.275 44.755 45.100 -0.118 0.000 1.109 293 G HN 0.247 nan 8.290 nan 0.000 0.385 294 R N 0.711 121.104 120.500 -0.179 0.000 2.862 294 R HA 0.195 4.535 4.340 0.000 0.000 0.267 294 R C -0.263 175.927 176.300 -0.183 0.000 0.995 294 R CA 0.160 56.126 56.100 -0.224 0.000 1.140 294 R CB 0.068 30.301 30.300 -0.113 0.000 1.031 294 R HN 0.386 nan 8.270 nan 0.000 0.459 295 Y N -0.208 120.073 120.300 -0.033 0.000 2.300 295 Y HA 0.065 4.615 4.550 0.000 0.000 0.328 295 Y C 1.687 177.579 175.900 -0.014 0.000 1.270 295 Y CA -1.012 57.076 58.100 -0.020 0.000 1.352 295 Y CB 0.827 39.269 38.460 -0.030 0.000 1.286 295 Y HN 0.355 nan 8.280 nan 0.000 0.536 296 I N 0.602 121.313 120.570 0.235 0.000 3.035 296 I HA -0.043 4.127 4.170 0.000 0.000 0.271 296 I C -0.153 175.873 176.117 -0.151 0.000 1.190 296 I CA 0.660 61.977 61.300 0.028 0.000 1.472 296 I CB -0.451 37.570 38.000 0.036 0.000 1.116 296 I HN 0.311 nan 8.210 nan 0.000 0.443 297 F N 0.890 120.813 119.950 -0.044 0.000 2.388 297 F HA 0.572 5.099 4.527 0.000 0.000 0.358 297 F C 1.478 177.255 175.800 -0.038 0.000 1.122 297 F CA -0.114 57.848 58.000 -0.063 0.000 1.056 297 F CB 1.151 40.086 39.000 -0.108 0.000 1.155 297 F HN 0.201 nan 8.300 nan 0.000 0.461 298 G N 2.300 111.161 108.800 0.101 0.000 4.328 298 G HA2 -0.005 3.955 3.960 0.000 0.000 0.222 298 G HA3 -0.005 3.955 3.960 0.000 0.000 0.222 298 G C 0.592 175.531 174.900 0.066 0.000 1.366 298 G CA 0.449 45.598 45.100 0.082 0.000 1.115 298 G HN 1.820 nan 8.290 nan 0.000 0.667 299 G N -2.230 106.620 108.800 0.083 0.000 2.359 299 G HA2 0.453 4.413 3.960 0.000 0.000 0.303 299 G HA3 0.453 4.413 3.960 0.000 0.000 0.303 299 G C -2.496 172.475 174.900 0.119 0.000 1.293 299 G CA 0.340 45.513 45.100 0.121 0.000 0.964 299 G HN 0.635 nan 8.290 nan 0.000 0.531 300 P HA 0.173 nan 4.420 nan 0.000 0.245 300 P C 0.988 178.308 177.300 0.034 0.000 1.212 300 P CA 0.931 64.123 63.100 0.153 0.000 0.774 300 P CB 0.309 32.114 31.700 0.174 0.000 0.999 301 Q N -1.454 118.362 119.800 0.027 0.000 2.280 301 Q HA 0.366 4.706 4.340 0.000 0.000 0.244 301 Q C 0.347 176.362 176.000 0.024 0.000 0.847 301 Q CA -0.077 55.737 55.803 0.017 0.000 0.945 301 Q CB 0.846 29.598 28.738 0.023 0.000 1.115 301 Q HN 0.027 nan 8.270 nan 0.000 0.513 302 A N 0.715 123.553 122.820 0.032 0.000 2.353 302 A HA 0.494 4.814 4.320 0.000 0.000 0.299 302 A C -1.607 176.046 177.584 0.115 0.000 1.089 302 A CA -0.506 51.574 52.037 0.072 0.000 0.736 302 A CB 0.443 19.486 19.000 0.070 0.000 1.195 302 A HN 0.335 nan 8.150 nan 0.000 0.447 303 F N 3.224 123.168 119.950 -0.009 0.000 2.438 303 F HA 0.213 4.740 4.527 0.000 0.000 0.360 303 F C 1.345 177.153 175.800 0.013 0.000 1.118 303 F CA -0.074 57.911 58.000 -0.025 0.000 1.164 303 F CB 0.675 39.663 39.000 -0.020 0.000 1.131 303 F HN 0.642 nan 8.300 nan 0.000 0.527 304 T N 4.289 119.085 114.554 0.404 0.000 2.937 304 T HA 0.029 4.380 4.350 0.000 0.000 0.316 304 T C 0.478 175.291 174.700 0.190 0.000 1.079 304 T CA -0.445 61.814 62.100 0.264 0.000 1.131 304 T CB 0.336 69.403 68.868 0.331 0.000 1.000 304 T HN 0.742 nan 8.240 nan 0.000 0.549 305 S N 4.250 120.039 115.700 0.148 0.000 2.596 305 S HA 0.178 4.648 4.470 0.000 0.000 0.260 305 S C 0.527 175.235 174.600 0.180 0.000 1.336 305 S CA -0.827 57.433 58.200 0.100 0.000 0.993 305 S CB 0.268 63.506 63.200 0.063 0.000 0.923 305 S HN 0.761 nan 8.310 nan 0.000 0.567 306 N N 1.051 119.802 118.700 0.086 0.000 3.193 306 N HA 0.292 5.032 4.740 0.000 0.000 0.312 306 N C -0.869 174.602 175.510 -0.066 0.000 1.261 306 N CA 0.290 53.332 53.050 -0.013 0.000 1.208 306 N CB -0.841 37.532 38.487 -0.190 0.000 1.471 306 N HN 0.535 nan 8.380 nan 0.000 0.548 307 I N 0.568 121.187 120.570 0.082 0.000 2.569 307 I HA 0.399 4.569 4.170 0.000 0.000 0.290 307 I C -0.467 175.749 176.117 0.164 0.000 1.088 307 I CA -0.527 60.815 61.300 0.070 0.000 1.047 307 I CB 2.341 40.382 38.000 0.068 0.000 1.237 307 I HN -0.033 nan 8.210 nan 0.000 0.421 308 M N 5.950 125.626 119.600 0.126 0.000 2.324 308 M HA 0.274 4.754 4.480 0.000 0.000 0.288 308 M C -1.397 175.012 176.300 0.183 0.000 1.097 308 M CA -0.083 55.297 55.300 0.134 0.000 0.928 308 M CB 1.603 34.339 32.600 0.227 0.000 1.648 308 M HN 0.757 nan 8.290 nan 0.000 0.460 309 W N 3.508 124.885 121.300 0.129 0.000 4.973 309 W HA -0.227 4.433 4.660 0.000 0.000 0.350 309 W C 1.071 177.629 176.519 0.065 0.000 1.280 309 W CA 1.115 58.509 57.345 0.081 0.000 0.854 309 W CB -2.054 27.457 29.460 0.085 0.000 2.367 309 W HN 1.182 nan 8.180 nan 0.000 1.511 310 G N -1.139 107.781 108.800 0.199 0.000 2.159 310 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 310 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 310 G C -0.059 174.915 174.900 0.123 0.000 0.977 310 G CA 0.094 45.278 45.100 0.140 0.000 0.652 310 G HN 0.368 nan 8.290 nan 0.000 0.531 311 L N 0.375 121.684 121.223 0.144 0.000 2.346 311 L HA 0.486 4.826 4.340 0.000 0.000 0.274 311 L C -2.252 174.645 176.870 0.044 0.000 1.007 311 L CA -2.462 52.439 54.840 0.102 0.000 0.818 311 L CB 2.162 44.303 42.059 0.138 0.000 1.284 311 L HN -0.181 nan 8.230 nan 0.000 0.424 312 P HA 0.049 nan 4.420 nan 0.000 0.268 312 P C -0.936 176.279 177.300 -0.143 0.000 1.205 312 P CA -0.086 62.970 63.100 -0.073 0.000 0.771 312 P CB 0.748 32.403 31.700 -0.074 0.000 0.858 313 V N 4.300 124.054 119.914 -0.267 0.000 2.459 313 V HA 0.327 4.447 4.120 0.000 0.000 0.295 313 V C 0.035 175.859 176.094 -0.449 0.000 1.029 313 V CA -0.552 61.481 62.300 -0.446 0.000 0.874 313 V CB 2.086 33.363 31.823 -0.910 0.000 0.985 313 V HN 0.184 nan 8.190 nan 0.000 0.438 314 V N 6.659 126.343 119.914 -0.382 0.000 2.325 314 V HA 0.387 4.507 4.120 0.000 0.000 0.280 314 V C -2.385 173.541 176.094 -0.280 0.000 1.016 314 V CA -1.459 60.655 62.300 -0.310 0.000 0.818 314 V CB 1.868 33.535 31.823 -0.260 0.000 1.019 314 V HN 0.775 nan 8.190 nan 0.000 0.434 315 P HA 0.384 nan 4.420 nan 0.000 0.291 315 P C -0.531 176.711 177.300 -0.096 0.000 1.378 315 P CA -0.135 62.867 63.100 -0.164 0.000 0.853 315 P CB 1.115 32.735 31.700 -0.133 0.000 1.002 316 T N 3.408 117.915 114.554 -0.077 0.000 2.812 316 T HA 0.229 4.579 4.350 0.000 0.000 0.282 316 T C 1.235 175.914 174.700 -0.034 0.000 0.990 316 T CA -0.668 61.398 62.100 -0.056 0.000 0.960 316 T CB 1.766 70.593 68.868 -0.068 0.000 0.948 316 T HN 0.203 nan 8.240 nan 0.000 0.438 317 K N 1.646 122.033 120.400 -0.022 0.000 2.281 317 K HA -0.111 4.209 4.320 0.000 0.000 0.203 317 K C 2.338 178.926 176.600 -0.019 0.000 1.046 317 K CA 1.084 57.362 56.287 -0.014 0.000 0.938 317 K CB -0.147 32.349 32.500 -0.007 0.000 0.737 317 K HN 0.633 nan 8.250 nan 0.000 0.458 318 A N 1.529 124.332 122.820 -0.028 0.000 1.908 318 A HA -0.188 4.132 4.320 0.000 0.000 0.218 318 A C 1.432 179.002 177.584 -0.023 0.000 1.181 318 A CA 0.944 52.962 52.037 -0.031 0.000 0.627 318 A CB -0.341 18.634 19.000 -0.041 0.000 0.818 318 A HN 0.292 nan 8.150 nan 0.000 0.445 319 Q N 0.603 120.389 119.800 -0.023 0.000 2.271 319 Q HA 0.478 4.818 4.340 0.000 0.000 0.273 319 Q C -0.025 175.971 176.000 -0.006 0.000 1.051 319 Q CA 0.435 56.231 55.803 -0.012 0.000 0.901 319 Q CB 0.292 29.023 28.738 -0.011 0.000 1.174 319 Q HN 0.523 nan 8.270 nan 0.000 0.385 320 A N 3.921 126.742 122.820 0.001 0.000 2.520 320 A HA 0.489 4.809 4.320 0.000 0.000 0.235 320 A C 0.071 177.659 177.584 0.007 0.000 1.065 320 A CA 0.195 52.235 52.037 0.004 0.000 0.764 320 A CB -0.171 18.835 19.000 0.009 0.000 1.002 320 A HN 1.029 nan 8.150 nan 0.000 0.502 321 A N 0.904 123.726 122.820 0.004 0.000 2.445 321 A HA 0.507 4.827 4.320 0.000 0.000 0.242 321 A C 1.572 179.164 177.584 0.013 0.000 1.075 321 A CA 0.605 52.639 52.037 -0.006 0.000 0.777 321 A CB -0.615 18.383 19.000 -0.003 0.000 1.013 321 A HN 2.786 nan 8.150 nan 0.000 0.493 322 G N 1.289 110.080 108.800 -0.015 0.000 2.153 322 G HA2 -0.145 3.815 3.960 0.000 0.000 0.252 322 G HA3 -0.145 3.815 3.960 0.000 0.000 0.252 322 G C 0.238 175.250 174.900 0.186 0.000 0.994 322 G CA 0.652 45.793 45.100 0.068 0.000 0.698 322 G HN 1.371 nan 8.290 nan 0.000 0.521 323 T N 0.010 114.647 114.554 0.139 0.000 2.893 323 T HA 0.678 5.028 4.350 0.000 0.000 0.293 323 T C -0.623 174.228 174.700 0.252 0.000 1.027 323 T CA -0.083 62.123 62.100 0.177 0.000 0.988 323 T CB 1.894 70.796 68.868 0.056 0.000 1.043 323 T HN 1.040 nan 8.240 nan 0.000 0.461 324 F N -0.647 119.384 119.950 0.135 0.000 2.599 324 F HA 0.894 5.421 4.527 0.000 0.000 0.311 324 F C -0.682 175.194 175.800 0.128 0.000 1.076 324 F CA -0.965 57.117 58.000 0.136 0.000 0.937 324 F CB 1.430 40.584 39.000 0.257 0.000 1.282 324 F HN 0.399 nan 8.300 nan 0.000 0.460 325 T N 2.263 116.957 114.554 0.234 0.000 2.916 325 T HA 0.711 5.061 4.350 0.000 0.000 0.298 325 T C -1.255 173.653 174.700 0.346 0.000 1.031 325 T CA -0.668 61.547 62.100 0.190 0.000 0.993 325 T CB 1.859 70.829 68.868 0.169 0.000 1.045 325 T HN 0.658 nan 8.240 nan 0.000 0.454 326 V N 1.069 121.181 119.914 0.330 0.000 3.007 326 V HA 1.034 5.154 4.120 0.000 0.000 0.311 326 V C 0.332 176.483 176.094 0.095 0.000 1.120 326 V CA -0.466 62.047 62.300 0.355 0.000 0.980 326 V CB 2.023 34.023 31.823 0.295 0.000 1.033 326 V HN 1.292 nan 8.190 nan 0.000 0.429 327 G N 1.223 109.995 108.800 -0.047 0.000 2.317 327 G HA2 0.499 4.459 3.960 0.000 0.000 0.293 327 G HA3 0.499 4.459 3.960 0.000 0.000 0.293 327 G C -0.329 174.270 174.900 -0.502 0.000 1.287 327 G CA -0.016 44.796 45.100 -0.481 0.000 0.850 327 G HN 1.200 nan 8.290 nan 0.000 0.515 328 G N -0.148 108.333 108.800 -0.533 0.000 4.126 328 G HA2 0.489 4.449 3.960 0.000 0.000 0.282 328 G HA3 0.489 4.449 3.960 0.000 0.000 0.282 328 G C 0.777 175.433 174.900 -0.408 0.000 1.221 328 G CA -0.212 44.661 45.100 -0.379 0.000 1.527 328 G HN 0.379 nan 8.290 nan 0.000 0.612 329 F N 1.172 121.028 119.950 -0.157 0.000 2.120 329 F HA -0.178 4.349 4.527 0.000 0.000 0.300 329 F C 2.524 178.213 175.800 -0.185 0.000 1.095 329 F CA 1.425 59.331 58.000 -0.156 0.000 1.249 329 F CB -0.046 38.888 39.000 -0.111 0.000 0.995 329 F HN 0.447 nan 8.300 nan 0.000 0.480 330 D N -0.736 119.687 120.400 0.039 0.000 2.392 330 D HA -0.158 4.482 4.640 0.000 0.000 0.228 330 D C 1.540 177.770 176.300 -0.117 0.000 1.003 330 D CA 0.929 54.903 54.000 -0.043 0.000 0.917 330 D CB 0.061 40.846 40.800 -0.024 0.000 0.890 330 D HN 0.404 nan 8.370 nan 0.000 0.532 331 M N -0.907 118.565 119.600 -0.213 0.000 1.824 331 M HA 0.337 4.817 4.480 0.000 0.000 0.252 331 M C 1.518 177.622 176.300 -0.328 0.000 1.108 331 M CA 0.621 55.760 55.300 -0.268 0.000 1.017 331 M CB 0.338 32.710 32.600 -0.380 0.000 1.847 331 M HN -0.051 nan 8.290 nan 0.000 0.652 332 A N 0.067 122.613 122.820 -0.456 0.000 1.819 332 A HA 0.204 4.524 4.320 0.000 0.000 0.215 332 A C 1.026 178.422 177.584 -0.314 0.000 1.226 332 A CA 1.414 53.242 52.037 -0.347 0.000 0.608 332 A CB -1.031 17.748 19.000 -0.368 0.000 0.877 332 A HN 0.427 nan 8.150 nan 0.000 0.452 333 S N -0.422 115.067 115.700 -0.351 0.000 2.585 333 S HA 0.514 4.984 4.470 0.000 0.000 0.277 333 S C -0.268 174.017 174.600 -0.526 0.000 1.241 333 S CA -0.437 57.456 58.200 -0.512 0.000 1.041 333 S CB 1.336 64.332 63.200 -0.341 0.000 0.987 333 S HN 0.554 nan 8.310 nan 0.000 0.512 334 Q N 1.592 120.969 119.800 -0.704 0.000 2.394 334 Q HA 0.630 4.970 4.340 0.000 0.000 0.273 334 Q C -1.803 173.890 176.000 -0.512 0.000 1.089 334 Q CA -0.711 54.747 55.803 -0.575 0.000 0.812 334 Q CB 1.464 29.834 28.738 -0.613 0.000 1.353 334 Q HN 0.482 nan 8.270 nan 0.000 0.438 335 V N 2.985 122.607 119.914 -0.485 0.000 2.435 335 V HA 0.411 4.531 4.120 0.000 0.000 0.290 335 V C -1.167 174.658 176.094 -0.447 0.000 1.030 335 V CA -0.485 61.620 62.300 -0.325 0.000 0.881 335 V CB 0.990 32.696 31.823 -0.195 0.000 0.983 335 V HN 0.711 nan 8.190 nan 0.000 0.445 336 W N 2.438 123.712 121.300 -0.043 0.000 2.361 336 W HA 0.462 5.122 4.660 0.000 0.000 0.314 336 W C 0.046 176.561 176.519 -0.006 0.000 1.041 336 W CA -0.524 56.814 57.345 -0.011 0.000 1.241 336 W CB 0.907 30.375 29.460 0.013 0.000 1.279 336 W HN 0.454 nan 8.180 nan 0.000 0.436 337 D N 2.779 123.284 120.400 0.175 0.000 2.249 337 D HA 0.117 4.757 4.640 0.000 0.000 0.246 337 D C 0.971 177.349 176.300 0.130 0.000 1.114 337 D CA -0.129 53.937 54.000 0.110 0.000 0.854 337 D CB 1.926 42.756 40.800 0.050 0.000 1.132 337 D HN 0.311 nan 8.370 nan 0.000 0.461 338 R N 3.057 123.616 120.500 0.099 0.000 2.072 338 R HA 0.199 4.539 4.340 0.000 0.000 0.214 338 R C 0.331 176.665 176.300 0.056 0.000 1.168 338 R CA 0.745 56.893 56.100 0.080 0.000 1.020 338 R CB 0.260 30.599 30.300 0.065 0.000 0.914 338 R HN 0.452 nan 8.270 nan 0.000 0.449 339 M N 1.686 121.314 119.600 0.046 0.000 2.197 339 M HA 0.333 4.813 4.480 0.000 0.000 0.301 339 M C -1.450 174.868 176.300 0.030 0.000 0.987 339 M CA -0.802 54.519 55.300 0.035 0.000 0.921 339 M CB 1.645 34.263 32.600 0.030 0.000 1.569 339 M HN 0.111 nan 8.290 nan 0.000 0.431 340 D N 2.999 123.415 120.400 0.026 0.000 2.363 340 D HA 0.192 4.832 4.640 0.000 0.000 0.240 340 D C -0.020 176.292 176.300 0.019 0.000 1.236 340 D CA 0.153 54.164 54.000 0.020 0.000 0.927 340 D CB 0.838 41.648 40.800 0.017 0.000 1.150 340 D HN 0.779 nan 8.370 nan 0.000 0.458 341 A N 1.144 123.974 122.820 0.016 0.000 2.496 341 A HA 0.310 4.630 4.320 0.000 0.000 0.278 341 A C 0.122 177.720 177.584 0.024 0.000 1.137 341 A CA 0.299 52.348 52.037 0.020 0.000 0.805 341 A CB -0.369 18.641 19.000 0.017 0.000 1.077 341 A HN 0.362 nan 8.150 nan 0.000 0.513 342 T N 1.872 116.443 114.554 0.029 0.000 2.893 342 T HA 0.553 4.903 4.350 0.000 0.000 0.291 342 T C -0.585 174.136 174.700 0.036 0.000 1.028 342 T CA -0.432 61.685 62.100 0.029 0.000 0.995 342 T CB 1.702 70.585 68.868 0.026 0.000 1.051 342 T HN 0.378 nan 8.240 nan 0.000 0.470 343 V N 2.869 122.803 119.914 0.033 0.000 2.444 343 V HA 0.485 4.605 4.120 0.000 0.000 0.294 343 V C -0.416 175.698 176.094 0.032 0.000 1.022 343 V CA -0.725 61.597 62.300 0.037 0.000 0.850 343 V CB 1.565 33.407 31.823 0.032 0.000 0.992 343 V HN 0.867 nan 8.190 nan 0.000 0.426 344 E N 3.073 123.294 120.200 0.036 0.000 2.234 344 E HA 0.649 4.999 4.350 0.000 0.000 0.266 344 E C -0.936 175.683 176.600 0.032 0.000 0.877 344 E CA -0.658 55.759 56.400 0.028 0.000 0.758 344 E CB 2.862 32.575 29.700 0.023 0.000 1.170 344 E HN 0.602 nan 8.360 nan 0.000 0.415 345 V N -0.294 119.636 119.914 0.028 0.000 2.994 345 V HA 0.869 4.989 4.120 0.000 0.000 0.318 345 V C -0.355 175.751 176.094 0.021 0.000 1.085 345 V CA -0.558 61.761 62.300 0.031 0.000 0.998 345 V CB 1.919 33.763 31.823 0.036 0.000 1.063 345 V HN 0.545 nan 8.190 nan 0.000 0.447 346 S N 1.015 116.728 115.700 0.021 0.000 2.603 346 S HA 0.551 5.021 4.470 0.000 0.000 0.274 346 S C 0.272 174.885 174.600 0.021 0.000 1.168 346 S CA -0.721 57.485 58.200 0.009 0.000 0.963 346 S CB 1.930 65.125 63.200 -0.009 0.000 1.078 346 S HN 0.861 nan 8.310 nan 0.000 0.477 347 R N 2.400 122.916 120.500 0.027 0.000 2.090 347 R HA 0.146 4.486 4.340 0.000 0.000 0.228 347 R C 0.031 176.374 176.300 0.071 0.000 1.110 347 R CA 0.956 57.096 56.100 0.066 0.000 0.973 347 R CB -0.113 30.239 30.300 0.086 0.000 0.869 347 R HN 0.611 nan 8.270 nan 0.000 0.440 348 E N 1.208 121.401 120.200 -0.012 0.000 2.194 348 E HA 0.275 4.625 4.350 0.000 0.000 0.284 348 E C -1.039 175.541 176.600 -0.033 0.000 1.035 348 E CA -0.256 56.104 56.400 -0.066 0.000 0.836 348 E CB 0.967 30.554 29.700 -0.188 0.000 1.070 348 E HN 0.106 nan 8.360 nan 0.000 0.401 349 D N 2.310 122.708 120.400 -0.003 0.000 2.712 349 D HA 0.012 4.652 4.640 0.000 0.000 0.231 349 D C 0.274 176.567 176.300 -0.012 0.000 1.105 349 D CA -0.476 53.508 54.000 -0.026 0.000 0.762 349 D CB 0.596 41.368 40.800 -0.047 0.000 2.410 349 D HN 0.504 nan 8.370 nan 0.000 0.467 350 R N 2.702 123.182 120.500 -0.033 0.000 3.546 350 R HA -0.372 3.968 4.340 0.000 0.000 0.564 350 R C 0.039 176.348 176.300 0.014 0.000 0.241 350 R CA 2.482 58.566 56.100 -0.027 0.000 1.740 350 R CB -2.080 28.181 30.300 -0.066 0.000 0.853 350 R HN 0.623 nan 8.270 nan 0.000 0.621 351 D N 0.140 120.548 120.400 0.013 0.000 2.368 351 D HA 0.146 4.786 4.640 0.000 0.000 0.218 351 D C 0.795 177.127 176.300 0.053 0.000 1.112 351 D CA 0.128 54.150 54.000 0.036 0.000 0.834 351 D CB 0.065 40.877 40.800 0.020 0.000 0.953 351 D HN 0.435 nan 8.370 nan 0.000 0.505 352 N N 0.085 118.823 118.700 0.063 0.000 2.104 352 N HA -0.139 4.601 4.740 0.000 0.000 0.190 352 N C 0.915 176.507 175.510 0.137 0.000 1.024 352 N CA 0.780 53.879 53.050 0.082 0.000 0.853 352 N CB -0.337 38.193 38.487 0.071 0.000 1.008 352 N HN 0.211 nan 8.380 nan 0.000 0.424 353 F N 0.550 120.497 119.950 -0.006 0.000 2.216 353 F HA -0.041 4.486 4.527 0.000 0.000 0.300 353 F C 1.809 177.609 175.800 0.000 0.000 1.085 353 F CA 0.689 58.687 58.000 -0.003 0.000 1.326 353 F CB -0.208 38.788 39.000 -0.006 0.000 1.027 353 F HN -0.161 nan 8.300 nan 0.000 0.497 354 V N -0.171 119.715 119.914 -0.048 0.000 2.535 354 V HA -0.169 3.951 4.120 0.000 0.000 0.246 354 V C 1.907 177.937 176.094 -0.107 0.000 1.045 354 V CA 1.605 63.823 62.300 -0.136 0.000 1.058 354 V CB -0.467 31.330 31.823 -0.043 0.000 0.689 354 V HN 0.162 nan 8.190 nan 0.000 0.461 355 K N 0.177 120.550 120.400 -0.044 0.000 2.404 355 K HA 0.149 4.469 4.320 0.000 0.000 0.194 355 K C 0.417 177.002 176.600 -0.026 0.000 1.023 355 K CA 0.196 56.466 56.287 -0.027 0.000 1.094 355 K CB -0.222 32.281 32.500 0.005 0.000 0.841 355 K HN 0.538 nan 8.250 nan 0.000 0.523 356 N N 1.279 119.953 118.700 -0.044 0.000 2.708 356 N HA -0.166 4.574 4.740 0.000 0.000 0.255 356 N C -0.736 174.787 175.510 0.022 0.000 1.046 356 N CA 0.052 53.089 53.050 -0.022 0.000 0.715 356 N CB -0.177 38.286 38.487 -0.041 0.000 0.895 356 N HN 0.039 nan 8.380 nan 0.000 0.545 357 M N 0.819 120.447 119.600 0.047 0.000 2.821 357 M HA 0.588 5.068 4.480 0.000 0.000 0.304 357 M C -0.196 176.149 176.300 0.074 0.000 1.233 357 M CA -0.701 54.635 55.300 0.060 0.000 0.851 357 M CB 1.593 34.233 32.600 0.065 0.000 1.723 357 M HN 0.236 nan 8.290 nan 0.000 0.493 358 L N 0.544 121.812 121.223 0.075 0.000 2.516 358 L HA 0.454 4.794 4.340 0.000 0.000 0.267 358 L C -1.138 175.785 176.870 0.089 0.000 0.957 358 L CA -0.084 54.801 54.840 0.074 0.000 0.860 358 L CB 2.023 44.120 42.059 0.064 0.000 1.265 358 L HN 0.685 nan 8.230 nan 0.000 0.403 359 T N 5.545 120.152 114.554 0.088 0.000 2.767 359 T HA 0.555 4.905 4.350 0.000 0.000 0.284 359 T C -0.064 174.703 174.700 0.111 0.000 0.973 359 T CA -0.173 62.005 62.100 0.131 0.000 0.996 359 T CB 1.062 69.991 68.868 0.102 0.000 0.927 359 T HN 0.319 nan 8.240 nan 0.000 0.456 360 I N 3.616 124.265 120.570 0.132 0.000 2.392 360 I HA 0.524 4.694 4.170 0.000 0.000 0.295 360 I C -0.721 175.471 176.117 0.124 0.000 0.985 360 I CA -0.998 60.359 61.300 0.094 0.000 1.221 360 I CB 1.592 39.625 38.000 0.055 0.000 1.366 360 I HN 0.316 nan 8.210 nan 0.000 0.467 361 L N 7.080 128.364 121.223 0.102 0.000 2.386 361 L HA 0.632 4.972 4.340 0.000 0.000 0.271 361 L C -1.317 175.615 176.870 0.103 0.000 0.993 361 L CA -0.255 54.662 54.840 0.128 0.000 0.819 361 L CB 1.776 43.907 42.059 0.120 0.000 1.294 361 L HN 0.766 nan 8.230 nan 0.000 0.414 362 C N 5.355 124.741 119.300 0.142 0.000 2.397 362 C HA 0.899 5.359 4.460 0.000 0.000 0.325 362 C C -0.727 174.346 174.990 0.139 0.000 1.201 362 C CA 0.002 59.098 59.018 0.130 0.000 1.377 362 C CB 0.435 28.261 27.740 0.143 0.000 2.038 362 C HN 1.027 nan 8.230 nan 0.000 0.457 363 E N 4.137 124.386 120.200 0.082 0.000 2.460 363 E HA 0.827 5.177 4.350 0.000 0.000 0.277 363 E C -1.608 175.011 176.600 0.033 0.000 1.010 363 E CA -0.730 55.702 56.400 0.054 0.000 0.838 363 E CB 1.890 31.625 29.700 0.058 0.000 1.448 363 E HN 0.789 nan 8.360 nan 0.000 0.462 364 E N 0.080 120.292 120.200 0.021 0.000 2.396 364 E HA 0.448 4.798 4.350 0.000 0.000 0.280 364 E C -1.425 175.186 176.600 0.018 0.000 1.065 364 E CA -1.130 55.281 56.400 0.018 0.000 0.831 364 E CB 1.549 31.255 29.700 0.010 0.000 1.272 364 E HN 0.483 nan 8.360 nan 0.000 0.443 365 R N 1.783 122.299 120.500 0.026 0.000 2.409 365 R HA 0.513 4.853 4.340 0.000 0.000 0.313 365 R C -0.578 175.749 176.300 0.045 0.000 0.953 365 R CA -0.599 55.520 56.100 0.033 0.000 0.849 365 R CB 1.210 31.532 30.300 0.036 0.000 1.171 365 R HN 0.410 nan 8.270 nan 0.000 0.458 366 L N 1.216 122.465 121.223 0.043 0.000 2.298 366 L HA 0.922 5.262 4.340 0.000 0.000 0.268 366 L C -0.209 176.711 176.870 0.083 0.000 1.010 366 L CA -1.200 53.675 54.840 0.057 0.000 0.812 366 L CB 1.910 43.987 42.059 0.030 0.000 1.331 366 L HN 0.657 nan 8.230 nan 0.000 0.450 367 A N 1.557 124.446 122.820 0.115 0.000 2.480 367 A HA 0.590 4.910 4.320 0.000 0.000 0.289 367 A C -1.795 175.886 177.584 0.161 0.000 1.044 367 A CA -0.343 51.785 52.037 0.151 0.000 0.761 367 A CB 1.377 20.494 19.000 0.195 0.000 1.289 367 A HN 0.428 nan 8.150 nan 0.000 0.401 368 L N 2.567 123.850 121.223 0.100 0.000 2.282 368 L HA 0.848 5.188 4.340 0.000 0.000 0.288 368 L C 0.266 177.110 176.870 -0.043 0.000 1.033 368 L CA 0.013 54.844 54.840 -0.016 0.000 0.807 368 L CB 1.221 43.249 42.059 -0.051 0.000 1.209 368 L HN 1.059 nan 8.230 nan 0.000 0.423 369 A N 4.153 126.845 122.820 -0.214 0.000 2.340 369 A HA 0.683 5.003 4.320 0.000 0.000 0.331 369 A C -0.970 176.161 177.584 -0.755 0.000 1.140 369 A CA -0.486 51.348 52.037 -0.338 0.000 0.801 369 A CB 0.596 19.496 19.000 -0.167 0.000 1.234 369 A HN 0.791 nan 8.150 nan 0.000 0.469 370 H N 2.607 121.476 119.070 -0.334 0.000 2.716 370 H HA 0.197 4.753 4.556 0.000 0.000 0.260 370 H C -0.437 174.883 175.328 -0.013 0.000 1.280 370 H CA -0.078 55.880 56.048 -0.148 0.000 1.506 370 H CB 0.359 30.158 29.762 0.062 0.000 1.514 370 H HN 0.861 nan 8.280 nan 0.000 0.502 371 Y N 1.199 121.445 120.300 -0.090 0.000 2.509 371 Y HA -0.006 4.544 4.550 0.000 0.000 0.293 371 Y C 0.924 176.885 175.900 0.102 0.000 1.133 371 Y CA 0.148 58.244 58.100 -0.008 0.000 1.283 371 Y CB 0.682 39.144 38.460 0.004 0.000 1.001 371 Y HN 0.074 nan 8.280 nan 0.000 0.555 372 R N -0.529 120.116 120.500 0.242 0.000 3.090 372 R HA 0.204 4.544 4.340 0.000 0.000 0.279 372 R C -2.777 173.588 176.300 0.108 0.000 1.462 372 R CA -1.257 54.956 56.100 0.189 0.000 1.044 372 R CB 0.572 31.045 30.300 0.289 0.000 1.365 372 R HN -0.216 nan 8.270 nan 0.000 0.399 373 P HA -0.040 nan 4.420 nan 0.000 0.217 373 P C 0.707 178.001 177.300 -0.011 0.000 1.151 373 P CA 1.029 64.130 63.100 0.001 0.000 0.828 373 P CB 0.427 32.116 31.700 -0.018 0.000 0.788 374 T N -0.200 114.358 114.554 0.007 0.000 2.778 374 T HA -0.183 4.167 4.350 0.000 0.000 0.269 374 T C 1.675 176.372 174.700 -0.005 0.000 1.050 374 T CA 1.590 63.685 62.100 -0.007 0.000 1.137 374 T CB -0.859 68.003 68.868 -0.010 0.000 0.860 374 T HN 0.102 nan 8.240 nan 0.000 0.468 375 A N 0.399 123.235 122.820 0.027 0.000 2.276 375 A HA 0.437 4.757 4.320 0.000 0.000 0.212 375 A C 0.605 178.122 177.584 -0.113 0.000 1.230 375 A CA 0.037 52.084 52.037 0.016 0.000 0.844 375 A CB -0.399 18.683 19.000 0.137 0.000 0.860 375 A HN 0.537 nan 8.150 nan 0.000 0.486 376 I N 0.069 120.579 120.570 -0.101 0.000 2.569 376 I HA 0.447 4.617 4.170 0.000 0.000 0.290 376 I C -1.088 174.996 176.117 -0.056 0.000 1.088 376 I CA -0.579 60.637 61.300 -0.139 0.000 1.047 376 I CB 2.167 40.071 38.000 -0.161 0.000 1.237 376 I HN -0.007 nan 8.210 nan 0.000 0.421 377 I N 5.518 126.080 120.570 -0.013 0.000 2.569 377 I HA 0.492 4.662 4.170 0.000 0.000 0.296 377 I C -0.521 175.578 176.117 -0.030 0.000 1.028 377 I CA -0.693 60.620 61.300 0.021 0.000 1.082 377 I CB 2.269 40.340 38.000 0.117 0.000 1.264 377 I HN 0.450 nan 8.210 nan 0.000 0.429 378 K N 3.537 123.874 120.400 -0.105 0.000 2.443 378 K HA 0.798 5.118 4.320 0.000 0.000 0.252 378 K C -1.103 175.255 176.600 -0.403 0.000 0.933 378 K CA -0.413 55.713 56.287 -0.268 0.000 0.792 378 K CB 2.420 34.832 32.500 -0.147 0.000 1.185 378 K HN 0.890 nan 8.250 nan 0.000 0.425 379 G N 0.882 109.100 108.800 -0.969 0.000 2.725 379 G HA2 0.510 4.470 3.960 0.000 0.000 0.288 379 G HA3 0.510 4.470 3.960 0.000 0.000 0.288 379 G C -1.442 173.210 174.900 -0.412 0.000 1.399 379 G CA -0.457 44.196 45.100 -0.744 0.000 0.859 379 G HN 0.398 nan 8.290 nan 0.000 0.479 380 T N 0.813 115.419 114.554 0.087 0.000 2.809 380 T HA 0.418 4.768 4.350 0.000 0.000 0.284 380 T C -0.897 174.038 174.700 0.392 0.000 0.992 380 T CA -0.177 62.077 62.100 0.257 0.000 0.957 380 T CB 1.010 69.964 68.868 0.145 0.000 0.942 380 T HN 0.248 nan 8.240 nan 0.000 0.439 381 F N 2.749 122.856 119.950 0.260 0.000 2.541 381 F HA 0.245 4.772 4.527 0.000 0.000 0.378 381 F C 1.305 177.165 175.800 0.100 0.000 1.068 381 F CA 0.156 58.248 58.000 0.153 0.000 1.199 381 F CB 0.559 39.625 39.000 0.110 0.000 1.091 381 F HN 0.399 nan 8.300 nan 0.000 0.555 382 S N 3.126 118.892 115.700 0.111 0.000 2.513 382 S HA 0.581 5.051 4.470 0.000 0.000 0.276 382 S C -0.089 174.575 174.600 0.108 0.000 1.254 382 S CA -0.601 57.657 58.200 0.097 0.000 1.053 382 S CB 0.254 63.484 63.200 0.049 0.000 0.958 382 S HN 0.714 nan 8.310 nan 0.000 0.491 383 S N 0.000 115.763 115.700 0.106 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.257 58.200 0.095 0.000 1.107 383 S CB 0.000 63.260 63.200 0.100 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517