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 1s6a_1_A DATA FIRST_RESID 2 DATA SEQUENCE STLYEKLGGT TAVDLAVDKF YERVLQDDRI KHFFADVDMA KQRAHQKAFL DATA SEQUENCE TYAFGGTDKY DGRYMREAHK ELVENHGLNG EHFDAVAEDL LATLKEMGVP DATA SEQUENCE EDLIAEVAAV AGAPAHKRDV LNQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 T N 0.370 114.941 114.554 0.029 0.000 2.788 3 T HA 0.503 4.853 4.350 -0.000 0.000 0.287 3 T C 1.288 176.003 174.700 0.025 0.000 1.007 3 T CA -0.420 61.703 62.100 0.039 0.000 1.005 3 T CB 0.547 69.469 68.868 0.090 0.000 1.012 3 T HN 0.960 nan 8.240 nan 0.000 0.530 4 L N 0.677 121.901 121.223 0.002 0.000 2.042 4 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 4 L C 2.280 179.138 176.870 -0.019 0.000 1.076 4 L CA 1.812 56.606 54.840 -0.077 0.000 0.749 4 L CB -1.480 40.468 42.059 -0.185 0.000 0.893 4 L HN 0.836 nan 8.230 nan 0.000 0.432 5 Y N 0.782 121.083 120.300 0.002 0.000 2.081 5 Y HA -0.313 4.236 4.550 -0.000 0.000 0.280 5 Y C 2.446 178.356 175.900 0.017 0.000 1.163 5 Y CA 2.408 60.553 58.100 0.075 0.000 1.135 5 Y CB -0.368 38.153 38.460 0.101 0.000 0.970 5 Y HN 0.406 nan 8.280 nan 0.000 0.498 6 E N -0.034 120.178 120.200 0.021 0.000 2.058 6 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 6 E C 2.161 178.691 176.600 -0.117 0.000 0.997 6 E CA 1.662 58.007 56.400 -0.091 0.000 0.801 6 E CB -0.147 29.559 29.700 0.010 0.000 0.746 6 E HN 0.488 nan 8.360 nan 0.000 0.450 7 K N 0.471 120.820 120.400 -0.084 0.000 2.097 7 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 7 K C 2.191 178.721 176.600 -0.116 0.000 1.049 7 K CA 0.854 57.087 56.287 -0.091 0.000 0.933 7 K CB -0.133 32.316 32.500 -0.085 0.000 0.717 7 K HN 0.142 nan 8.250 nan 0.000 0.442 8 L N -0.539 120.596 121.223 -0.146 0.000 2.191 8 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 8 L C 1.436 178.221 176.870 -0.141 0.000 1.103 8 L CA 1.250 56.002 54.840 -0.147 0.000 0.769 8 L CB -0.160 41.806 42.059 -0.156 0.000 0.908 8 L HN 0.555 nan 8.230 nan 0.000 0.438 9 G N -1.846 106.842 108.800 -0.186 0.000 2.234 9 G HA2 0.073 4.033 3.960 -0.000 0.000 0.153 9 G HA3 0.073 4.033 3.960 -0.000 0.000 0.153 9 G C 0.601 175.341 174.900 -0.266 0.000 1.013 9 G CA -0.313 44.683 45.100 -0.174 0.000 0.712 9 G HN 0.697 nan 8.290 nan 0.000 0.491 10 G N -0.503 107.983 108.800 -0.523 0.000 2.601 10 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.252 10 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.252 10 G C 1.148 175.723 174.900 -0.541 0.000 1.294 10 G CA 1.014 45.578 45.100 -0.894 0.000 0.912 10 G HN 1.266 nan 8.290 nan 0.000 0.574 11 T N 0.856 115.302 114.554 -0.180 0.000 2.624 11 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 11 T C 2.841 177.560 174.700 0.032 0.000 1.041 11 T CA 4.348 66.498 62.100 0.083 0.000 1.159 11 T CB -1.046 67.894 68.868 0.121 0.000 0.863 11 T HN 1.654 nan 8.240 nan 0.000 0.434 12 T N 0.740 115.287 114.554 -0.012 0.000 2.821 12 T HA 0.100 4.450 4.350 -0.000 0.000 0.267 12 T C 2.238 176.937 174.700 -0.003 0.000 1.046 12 T CA 1.142 63.242 62.100 0.001 0.000 1.139 12 T CB -0.566 68.298 68.868 -0.007 0.000 0.871 12 T HN 0.373 nan 8.240 nan 0.000 0.454 13 A N 1.259 124.057 122.820 -0.037 0.000 1.877 13 A HA 0.087 4.407 4.320 -0.000 0.000 0.216 13 A C 2.658 180.256 177.584 0.024 0.000 1.186 13 A CA 1.621 53.643 52.037 -0.025 0.000 0.620 13 A CB -1.148 17.811 19.000 -0.068 0.000 0.822 13 A HN 0.404 nan 8.150 nan 0.000 0.443 14 V N 0.585 120.531 119.914 0.053 0.000 2.343 14 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 14 V C 2.310 178.471 176.094 0.112 0.000 1.051 14 V CA 2.574 64.954 62.300 0.133 0.000 1.036 14 V CB -0.922 31.047 31.823 0.244 0.000 0.654 14 V HN 0.792 nan 8.190 nan 0.000 0.451 15 D N -0.311 120.148 120.400 0.098 0.000 2.106 15 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 15 D C 2.182 178.532 176.300 0.082 0.000 0.997 15 D CA 1.599 55.653 54.000 0.091 0.000 0.834 15 D CB -0.151 40.693 40.800 0.073 0.000 0.956 15 D HN 0.317 nan 8.370 nan 0.000 0.448 16 L N -0.065 121.194 121.223 0.060 0.000 2.017 16 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 16 L C 2.369 179.277 176.870 0.063 0.000 1.073 16 L CA 1.542 56.413 54.840 0.052 0.000 0.745 16 L CB -0.650 41.428 42.059 0.031 0.000 0.894 16 L HN 0.200 nan 8.230 nan 0.000 0.432 17 A N -0.639 122.219 122.820 0.063 0.000 1.883 17 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 17 A C 2.213 179.854 177.584 0.095 0.000 1.186 17 A CA 1.986 54.062 52.037 0.064 0.000 0.624 17 A CB -0.895 18.137 19.000 0.054 0.000 0.822 17 A HN 0.324 nan 8.150 nan 0.000 0.444 18 V N 0.542 120.522 119.914 0.110 0.000 2.295 18 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 18 V C 2.228 178.458 176.094 0.227 0.000 1.049 18 V CA 2.313 64.716 62.300 0.172 0.000 1.024 18 V CB -0.845 31.104 31.823 0.209 0.000 0.648 18 V HN 0.509 nan 8.190 nan 0.000 0.447 19 D N 0.021 120.524 120.400 0.172 0.000 2.092 19 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 19 D C 2.258 178.621 176.300 0.105 0.000 0.994 19 D CA 1.173 55.259 54.000 0.143 0.000 0.828 19 D CB -0.263 40.592 40.800 0.091 0.000 0.963 19 D HN 0.263 nan 8.370 nan 0.000 0.450 20 K N 0.353 120.803 120.400 0.083 0.000 2.057 20 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 20 K C 2.051 178.675 176.600 0.039 0.000 1.049 20 K CA 0.278 56.597 56.287 0.053 0.000 0.931 20 K CB -1.013 31.517 32.500 0.050 0.000 0.714 20 K HN 0.225 nan 8.250 nan 0.000 0.440 21 F N 0.977 120.855 119.950 -0.121 0.000 2.091 21 F HA -0.276 4.251 4.527 0.000 0.000 0.299 21 F C 1.945 177.566 175.800 -0.299 0.000 1.103 21 F CA 1.547 59.401 58.000 -0.242 0.000 1.228 21 F CB -0.573 38.215 39.000 -0.353 0.000 0.984 21 F HN -0.024 nan 8.300 nan 0.000 0.477 22 Y N 0.932 121.044 120.300 -0.313 0.000 2.314 22 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 22 Y C 2.416 178.107 175.900 -0.349 0.000 1.129 22 Y CA 1.449 59.254 58.100 -0.492 0.000 1.201 22 Y CB -0.921 37.349 38.460 -0.317 0.000 0.999 22 Y HN 0.236 nan 8.280 nan 0.000 0.541 23 E N -0.112 120.042 120.200 -0.076 0.000 2.051 23 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 23 E C 2.295 178.833 176.600 -0.104 0.000 0.991 23 E CA 1.219 57.578 56.400 -0.067 0.000 0.799 23 E CB -0.168 29.517 29.700 -0.025 0.000 0.748 23 E HN 0.352 nan 8.360 nan 0.000 0.449 24 R N 0.771 121.188 120.500 -0.138 0.000 2.073 24 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 24 R C 2.315 178.500 176.300 -0.192 0.000 1.134 24 R CA 1.263 57.283 56.100 -0.133 0.000 0.952 24 R CB -0.264 29.976 30.300 -0.100 0.000 0.850 24 R HN 0.024 nan 8.270 nan 0.000 0.433 25 V N 1.208 120.894 119.914 -0.381 0.000 2.392 25 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 25 V C 2.092 178.066 176.094 -0.200 0.000 1.059 25 V CA 1.322 63.392 62.300 -0.383 0.000 1.051 25 V CB -0.377 30.999 31.823 -0.746 0.000 0.658 25 V HN 0.315 nan 8.190 nan 0.000 0.455 26 L N -0.411 120.699 121.223 -0.187 0.000 2.395 26 L HA 0.018 4.358 4.340 -0.000 0.000 0.218 26 L C 2.050 178.900 176.870 -0.033 0.000 1.130 26 L CA 1.461 56.245 54.840 -0.093 0.000 0.826 26 L CB -0.823 41.180 42.059 -0.094 0.000 0.941 26 L HN 0.375 nan 8.230 nan 0.000 0.451 27 Q N -1.287 118.488 119.800 -0.041 0.000 2.319 27 Q HA 0.109 4.449 4.340 -0.000 0.000 0.202 27 Q C 0.031 176.037 176.000 0.011 0.000 0.896 27 Q CA 0.049 55.847 55.803 -0.009 0.000 0.942 27 Q CB 0.241 28.971 28.738 -0.014 0.000 1.083 27 Q HN 0.287 nan 8.270 nan 0.000 0.510 28 D N 1.151 121.559 120.400 0.014 0.000 2.411 28 D HA 0.049 4.689 4.640 -0.000 0.000 0.225 28 D C 0.074 176.436 176.300 0.103 0.000 1.156 28 D CA -0.183 53.845 54.000 0.047 0.000 0.874 28 D CB 0.862 41.679 40.800 0.029 0.000 1.034 28 D HN -0.169 nan 8.370 nan 0.000 0.502 29 D N 2.839 123.302 120.400 0.105 0.000 2.265 29 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 29 D C 1.724 178.156 176.300 0.219 0.000 0.977 29 D CA 0.759 54.842 54.000 0.139 0.000 0.871 29 D CB 0.231 41.087 40.800 0.092 0.000 0.925 29 D HN 0.497 nan 8.370 nan 0.000 0.485 30 R N -0.029 120.605 120.500 0.223 0.000 2.148 30 R HA 0.035 4.375 4.340 -0.000 0.000 0.227 30 R C 1.972 178.544 176.300 0.454 0.000 1.103 30 R CA 1.025 57.316 56.100 0.319 0.000 0.983 30 R CB 0.018 30.470 30.300 0.254 0.000 0.874 30 R HN 0.380 nan 8.270 nan 0.000 0.451 31 I N -3.043 117.716 120.570 0.316 0.000 4.670 31 I HA 0.107 4.277 4.170 -0.000 0.000 0.339 31 I C 1.492 177.692 176.117 0.138 0.000 1.310 31 I CA -0.388 61.066 61.300 0.258 0.000 1.288 31 I CB 0.289 38.469 38.000 0.300 0.000 1.427 31 I HN -0.134 nan 8.210 nan 0.000 0.494 32 K N 2.547 123.044 120.400 0.161 0.000 2.147 32 K HA -0.202 4.118 4.320 -0.000 0.000 0.205 32 K C 1.867 178.558 176.600 0.151 0.000 1.049 32 K CA 2.060 58.455 56.287 0.179 0.000 0.936 32 K CB -0.835 31.741 32.500 0.126 0.000 0.722 32 K HN 0.637 nan 8.250 nan 0.000 0.446 33 H N -0.364 118.733 119.070 0.045 0.000 2.495 33 H HA -0.016 4.540 4.556 -0.000 0.000 0.287 33 H C 1.497 176.683 175.328 -0.236 0.000 1.033 33 H CA 0.571 56.549 56.048 -0.117 0.000 1.307 33 H CB -0.713 28.915 29.762 -0.224 0.000 1.401 33 H HN 0.154 nan 8.280 nan 0.000 0.555 34 F N 0.918 120.568 119.950 -0.501 0.000 2.250 34 F HA -0.088 4.439 4.527 -0.000 0.000 0.301 34 F C 1.393 176.854 175.800 -0.564 0.000 1.077 34 F CA 1.007 58.699 58.000 -0.514 0.000 1.348 34 F CB -0.460 38.177 39.000 -0.605 0.000 1.040 34 F HN 0.061 nan 8.300 nan 0.000 0.509 35 F N -1.092 118.850 119.950 -0.014 0.000 2.693 35 F HA 0.314 4.841 4.527 -0.000 0.000 0.303 35 F C 1.984 177.751 175.800 -0.055 0.000 1.097 35 F CA 0.202 58.185 58.000 -0.029 0.000 1.330 35 F CB -0.865 38.118 39.000 -0.029 0.000 1.067 35 F HN -0.091 nan 8.300 nan 0.000 0.565 36 A N -0.264 122.576 122.820 0.034 0.000 1.933 36 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 36 A C 1.607 179.188 177.584 -0.006 0.000 1.175 36 A CA 1.881 53.926 52.037 0.014 0.000 0.628 36 A CB -0.353 18.635 19.000 -0.019 0.000 0.814 36 A HN 0.227 nan 8.150 nan 0.000 0.444 37 D N -0.658 119.718 120.400 -0.041 0.000 2.462 37 D HA 0.255 4.895 4.640 -0.000 0.000 0.221 37 D C -0.530 175.756 176.300 -0.023 0.000 1.173 37 D CA 0.069 54.049 54.000 -0.034 0.000 0.831 37 D CB 0.691 41.460 40.800 -0.051 0.000 1.001 37 D HN 0.125 nan 8.370 nan 0.000 0.499 38 V N 1.479 121.394 119.914 0.001 0.000 2.439 38 V HA 0.054 4.174 4.120 -0.000 0.000 0.282 38 V C 0.391 176.499 176.094 0.024 0.000 1.039 38 V CA -0.848 61.464 62.300 0.019 0.000 0.913 38 V CB 2.067 33.932 31.823 0.070 0.000 0.983 38 V HN -0.001 nan 8.190 nan 0.000 0.460 39 D N 5.073 125.477 120.400 0.007 0.000 2.342 39 D HA 0.056 4.696 4.640 -0.000 0.000 0.260 39 D C 0.892 177.170 176.300 -0.036 0.000 1.278 39 D CA -0.152 53.840 54.000 -0.013 0.000 0.910 39 D CB 1.093 41.884 40.800 -0.015 0.000 1.079 39 D HN 0.309 nan 8.370 nan 0.000 0.496 40 M N 3.292 122.858 119.600 -0.057 0.000 2.254 40 M HA -0.034 4.446 4.480 -0.000 0.000 0.265 40 M C 1.997 178.217 176.300 -0.134 0.000 1.066 40 M CA 0.560 55.783 55.300 -0.129 0.000 1.123 40 M CB -1.259 31.260 32.600 -0.135 0.000 1.388 40 M HN 0.517 nan 8.290 nan 0.000 0.425 41 A N 0.748 123.517 122.820 -0.086 0.000 1.883 41 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 41 A C 2.333 179.850 177.584 -0.111 0.000 1.186 41 A CA 1.808 53.800 52.037 -0.076 0.000 0.624 41 A CB -0.541 18.427 19.000 -0.053 0.000 0.822 41 A HN 0.451 nan 8.150 nan 0.000 0.444 42 K N -1.144 119.175 120.400 -0.135 0.000 2.057 42 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 42 K C 2.419 178.826 176.600 -0.323 0.000 1.049 42 K CA 1.613 57.744 56.287 -0.260 0.000 0.931 42 K CB -0.140 32.245 32.500 -0.192 0.000 0.714 42 K HN 0.500 nan 8.250 nan 0.000 0.440 43 Q N 1.363 121.084 119.800 -0.132 0.000 2.050 43 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 43 Q C 1.862 177.839 176.000 -0.037 0.000 0.980 43 Q CA 1.626 57.408 55.803 -0.035 0.000 0.840 43 Q CB -0.015 28.642 28.738 -0.134 0.000 0.898 43 Q HN 0.149 nan 8.270 nan 0.000 0.424 44 R N -0.524 119.907 120.500 -0.115 0.000 2.091 44 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 44 R C 2.239 178.605 176.300 0.111 0.000 1.136 44 R CA 1.329 57.466 56.100 0.060 0.000 0.959 44 R CB -0.547 29.780 30.300 0.045 0.000 0.856 44 R HN 0.382 nan 8.270 nan 0.000 0.437 45 A N 0.627 123.450 122.820 0.005 0.000 1.898 45 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 45 A C 1.766 179.423 177.584 0.122 0.000 1.181 45 A CA 1.319 53.365 52.037 0.015 0.000 0.620 45 A CB -0.612 18.335 19.000 -0.088 0.000 0.819 45 A HN 0.290 nan 8.150 nan 0.000 0.442 46 H N -0.862 118.305 119.070 0.163 0.000 2.352 46 H HA -0.144 4.412 4.556 0.000 0.000 0.299 46 H C 2.194 177.674 175.328 0.254 0.000 1.097 46 H CA 2.051 58.253 56.048 0.257 0.000 1.311 46 H CB -0.429 29.470 29.762 0.228 0.000 1.377 46 H HN 0.619 nan 8.280 nan 0.000 0.504 47 Q N 1.175 121.195 119.800 0.367 0.000 2.119 47 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 47 Q C 2.081 178.204 176.000 0.205 0.000 0.972 47 Q CA 1.305 57.293 55.803 0.308 0.000 0.847 47 Q CB 0.149 29.166 28.738 0.466 0.000 0.903 47 Q HN 0.314 nan 8.270 nan 0.000 0.433 48 K N -0.457 120.064 120.400 0.201 0.000 2.026 48 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 48 K C 2.054 178.721 176.600 0.111 0.000 1.048 48 K CA 1.278 57.650 56.287 0.141 0.000 0.929 48 K CB -0.323 32.263 32.500 0.142 0.000 0.713 48 K HN 0.269 nan 8.250 nan 0.000 0.439 49 A N 0.882 123.807 122.820 0.175 0.000 1.902 49 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 49 A C 2.042 179.700 177.584 0.123 0.000 1.181 49 A CA 1.330 53.487 52.037 0.201 0.000 0.623 49 A CB -0.715 18.497 19.000 0.352 0.000 0.818 49 A HN 0.368 nan 8.150 nan 0.000 0.443 50 F N 0.411 120.277 119.950 -0.140 0.000 2.113 50 F HA -0.071 4.456 4.527 -0.000 0.000 0.297 50 F C 1.887 177.501 175.800 -0.311 0.000 1.103 50 F CA 1.631 59.320 58.000 -0.518 0.000 1.248 50 F CB -0.173 38.337 39.000 -0.817 0.000 0.999 50 F HN 0.121 nan 8.300 nan 0.000 0.475 51 L N -0.725 120.304 121.223 -0.324 0.000 2.156 51 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 51 L C 2.275 178.704 176.870 -0.736 0.000 1.095 51 L CA 1.370 55.756 54.840 -0.757 0.000 0.770 51 L CB -1.078 40.574 42.059 -0.678 0.000 0.914 51 L HN 0.132 nan 8.230 nan 0.000 0.439 52 T N -0.782 113.567 114.554 -0.342 0.000 2.684 52 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 52 T C 1.680 176.131 174.700 -0.415 0.000 1.036 52 T CA 1.883 63.763 62.100 -0.367 0.000 1.148 52 T CB -0.400 68.291 68.868 -0.294 0.000 0.863 52 T HN 0.396 nan 8.240 nan 0.000 0.436 53 Y N 2.164 122.188 120.300 -0.461 0.000 2.097 53 Y HA -0.071 4.479 4.550 -0.000 0.000 0.282 53 Y C 2.493 178.112 175.900 -0.468 0.000 1.152 53 Y CA 1.139 58.982 58.100 -0.428 0.000 1.136 53 Y CB -0.805 37.423 38.460 -0.386 0.000 0.975 53 Y HN 0.152 nan 8.280 nan 0.000 0.498 54 A N -0.280 121.921 122.820 -1.031 0.000 2.070 54 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 54 A C 1.444 178.821 177.584 -0.346 0.000 1.159 54 A CA 1.332 52.812 52.037 -0.928 0.000 0.656 54 A CB -1.119 17.371 19.000 -0.849 0.000 0.800 54 A HN 0.528 nan 8.150 nan 0.000 0.453 55 F N -0.867 118.878 119.950 -0.341 0.000 2.693 55 F HA 0.371 4.898 4.527 -0.000 0.000 0.303 55 F C 1.816 177.530 175.800 -0.143 0.000 1.097 55 F CA -0.348 57.553 58.000 -0.166 0.000 1.330 55 F CB -0.684 38.310 39.000 -0.010 0.000 1.067 55 F HN 0.340 nan 8.300 nan 0.000 0.565 56 G N 0.123 108.859 108.800 -0.107 0.000 2.143 56 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 56 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 56 G C 1.481 176.313 174.900 -0.113 0.000 0.981 56 G CA 0.221 45.252 45.100 -0.115 0.000 0.665 56 G HN 0.632 nan 8.290 nan 0.000 0.528 57 G N -0.632 108.002 108.800 -0.277 0.000 2.572 57 G HA2 0.427 4.387 3.960 -0.000 0.000 0.216 57 G HA3 0.427 4.387 3.960 -0.000 0.000 0.216 57 G C 0.787 175.499 174.900 -0.314 0.000 1.133 57 G CA 1.995 46.787 45.100 -0.515 0.000 0.791 57 G HN 1.703 nan 8.290 nan 0.000 0.538 58 T N -3.885 110.553 114.554 -0.195 0.000 2.843 58 T HA 0.400 4.750 4.350 -0.000 0.000 0.302 58 T C -0.208 174.516 174.700 0.039 0.000 1.232 58 T CA -0.627 61.436 62.100 -0.061 0.000 1.009 58 T CB 2.137 70.985 68.868 -0.033 0.000 1.254 58 T HN -0.168 nan 8.240 nan 0.000 0.504 59 D N 0.326 120.766 120.400 0.067 0.000 2.234 59 D HA 0.102 4.742 4.640 -0.000 0.000 0.205 59 D C 0.405 176.843 176.300 0.230 0.000 0.962 59 D CA 1.021 55.090 54.000 0.115 0.000 0.855 59 D CB 0.302 41.138 40.800 0.061 0.000 0.951 59 D HN 0.326 nan 8.370 nan 0.000 0.500 60 K N -0.108 120.375 120.400 0.138 0.000 2.477 60 K HA 0.229 4.549 4.320 -0.000 0.000 0.255 60 K C -1.220 175.230 176.600 -0.250 0.000 0.952 60 K CA -0.880 55.355 56.287 -0.087 0.000 0.826 60 K CB 2.367 34.813 32.500 -0.091 0.000 1.331 60 K HN -0.111 nan 8.250 nan 0.000 0.437 61 Y N 1.230 121.064 120.300 -0.775 0.000 2.335 61 Y HA 0.197 4.747 4.550 -0.000 0.000 0.339 61 Y C -0.457 175.253 175.900 -0.316 0.000 0.987 61 Y CA -1.225 56.551 58.100 -0.540 0.000 1.140 61 Y CB 0.974 39.047 38.460 -0.644 0.000 1.173 61 Y HN 0.569 nan 8.280 nan 0.000 0.486 62 D N 4.495 124.536 120.400 -0.599 0.000 2.517 62 D HA 0.503 5.143 4.640 -0.000 0.000 0.220 62 D C 0.049 175.756 176.300 -0.988 0.000 1.158 62 D CA 0.787 54.424 54.000 -0.606 0.000 0.992 62 D CB -0.365 40.264 40.800 -0.287 0.000 1.058 62 D HN 0.888 nan 8.370 nan 0.000 0.516 63 G N 1.706 109.761 108.800 -1.240 0.000 2.348 63 G HA2 0.204 4.164 3.960 -0.000 0.000 0.296 63 G HA3 0.204 4.164 3.960 -0.000 0.000 0.296 63 G C -0.942 173.630 174.900 -0.548 0.000 1.258 63 G CA -1.069 43.471 45.100 -0.934 0.000 0.868 63 G HN 0.277 nan 8.290 nan 0.000 0.488 64 R N -0.693 119.671 120.500 -0.226 0.000 2.582 64 R HA 0.402 4.742 4.340 -0.000 0.000 0.271 64 R C -0.553 175.730 176.300 -0.029 0.000 1.078 64 R CA -0.236 55.805 56.100 -0.098 0.000 1.127 64 R CB 0.436 30.701 30.300 -0.059 0.000 1.038 64 R HN 0.505 nan 8.270 nan 0.000 0.500 65 Y N 1.441 121.788 120.300 0.077 0.000 2.457 65 Y HA -0.109 4.441 4.550 0.000 0.000 0.341 65 Y C 1.769 177.725 175.900 0.093 0.000 1.240 65 Y CA -0.011 58.156 58.100 0.113 0.000 1.437 65 Y CB 0.442 38.950 38.460 0.079 0.000 1.328 65 Y HN 0.445 nan 8.280 nan 0.000 0.588 66 M N 1.000 120.771 119.600 0.285 0.000 2.149 66 M HA -0.200 4.279 4.480 -0.000 0.000 0.261 66 M C 2.123 178.587 176.300 0.275 0.000 1.064 66 M CA 1.561 57.005 55.300 0.240 0.000 1.102 66 M CB -0.965 31.735 32.600 0.166 0.000 1.369 66 M HN 0.744 nan 8.290 nan 0.000 0.408 67 R N 1.104 121.720 120.500 0.194 0.000 2.070 67 R HA -0.184 4.156 4.340 -0.000 0.000 0.233 67 R C 2.155 178.521 176.300 0.110 0.000 1.137 67 R CA 2.043 58.217 56.100 0.124 0.000 0.945 67 R CB -0.194 30.147 30.300 0.069 0.000 0.845 67 R HN 0.601 nan 8.270 nan 0.000 0.430 68 E N -0.024 120.240 120.200 0.107 0.000 2.110 68 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 68 E C 1.852 178.457 176.600 0.009 0.000 0.988 68 E CA 1.112 57.549 56.400 0.061 0.000 0.804 68 E CB -0.313 29.432 29.700 0.075 0.000 0.745 68 E HN 0.405 nan 8.360 nan 0.000 0.458 69 A N 1.369 124.175 122.820 -0.024 0.000 1.940 69 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 69 A C 1.345 178.695 177.584 -0.389 0.000 1.176 69 A CA 1.864 53.761 52.037 -0.233 0.000 0.631 69 A CB -0.709 18.079 19.000 -0.354 0.000 0.814 69 A HN 0.437 nan 8.150 nan 0.000 0.446 70 H N -1.838 117.216 119.070 -0.026 0.000 2.652 70 H HA 0.200 4.756 4.556 0.000 0.000 0.274 70 H C 1.625 176.943 175.328 -0.017 0.000 1.021 70 H CA 0.489 56.511 56.048 -0.043 0.000 1.187 70 H CB 0.324 30.047 29.762 -0.065 0.000 1.505 70 H HN 0.513 nan 8.280 nan 0.000 0.530 71 K N 1.335 121.775 120.400 0.067 0.000 2.044 71 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 71 K C 2.005 178.640 176.600 0.059 0.000 1.049 71 K CA 1.622 57.942 56.287 0.055 0.000 0.927 71 K CB 0.148 32.669 32.500 0.034 0.000 0.713 71 K HN 0.215 nan 8.250 nan 0.000 0.443 72 E N 0.996 121.229 120.200 0.056 0.000 2.153 72 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 72 E C 2.094 178.802 176.600 0.181 0.000 0.988 72 E CA 1.002 57.456 56.400 0.089 0.000 0.811 72 E CB -0.070 29.677 29.700 0.080 0.000 0.746 72 E HN 0.410 nan 8.360 nan 0.000 0.466 73 L N -0.095 121.232 121.223 0.173 0.000 2.046 73 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 73 L C 2.685 179.692 176.870 0.229 0.000 1.077 73 L CA 0.792 55.791 54.840 0.265 0.000 0.747 73 L CB -0.643 41.481 42.059 0.108 0.000 0.896 73 L HN -0.034 nan 8.230 nan 0.000 0.432 74 V N -0.025 119.965 119.914 0.127 0.000 2.307 74 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 74 V C 2.402 178.544 176.094 0.080 0.000 1.045 74 V CA 1.833 64.191 62.300 0.096 0.000 1.024 74 V CB -0.402 31.454 31.823 0.056 0.000 0.651 74 V HN 0.447 nan 8.190 nan 0.000 0.449 75 E N -0.031 120.202 120.200 0.054 0.000 2.112 75 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 75 E C 1.617 178.196 176.600 -0.035 0.000 0.979 75 E CA 1.038 57.446 56.400 0.014 0.000 0.814 75 E CB -0.026 29.679 29.700 0.008 0.000 0.762 75 E HN 0.571 nan 8.360 nan 0.000 0.460 76 N N -0.697 117.948 118.700 -0.093 0.000 2.273 76 N HA 0.026 4.766 4.740 -0.000 0.000 0.192 76 N C 0.571 175.736 175.510 -0.574 0.000 1.132 76 N CA 0.510 53.344 53.050 -0.360 0.000 0.887 76 N CB 0.628 38.812 38.487 -0.505 0.000 1.048 76 N HN 0.202 nan 8.380 nan 0.000 0.490 77 H N -0.922 118.218 119.070 0.117 0.000 2.767 77 H HA 0.302 4.858 4.556 0.000 0.000 0.260 77 H C 0.722 176.203 175.328 0.254 0.000 1.172 77 H CA 0.354 56.489 56.048 0.145 0.000 1.048 77 H CB 0.829 30.678 29.762 0.144 0.000 1.697 77 H HN 0.184 nan 8.280 nan 0.000 0.606 78 G N 1.786 110.743 108.800 0.263 0.000 2.153 78 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 78 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 78 G C 0.251 175.411 174.900 0.432 0.000 0.994 78 G CA 0.304 45.584 45.100 0.300 0.000 0.698 78 G HN 0.335 nan 8.290 nan 0.000 0.521 79 L N 1.442 122.884 121.223 0.366 0.000 2.584 79 L HA 0.463 4.803 4.340 -0.000 0.000 0.272 79 L C 0.425 177.453 176.870 0.264 0.000 1.195 79 L CA 0.643 55.609 54.840 0.210 0.000 0.920 79 L CB 0.027 42.026 42.059 -0.101 0.000 1.173 79 L HN 0.687 nan 8.230 nan 0.000 0.489 80 N N 2.203 121.148 118.700 0.409 0.000 3.278 80 N HA 0.488 5.228 4.740 -0.000 0.000 0.307 80 N C 0.648 176.190 175.510 0.054 0.000 1.551 80 N CA -0.317 52.808 53.050 0.124 0.000 0.794 80 N CB 0.331 38.846 38.487 0.046 0.000 1.770 80 N HN 0.278 nan 8.380 nan 0.000 0.612 81 G N -0.636 108.160 108.800 -0.007 0.000 2.450 81 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 81 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 81 G C 0.784 175.719 174.900 0.058 0.000 1.130 81 G CA 0.754 45.863 45.100 0.014 0.000 0.760 81 G HN 0.668 nan 8.290 nan 0.000 0.557 82 E N 0.544 120.709 120.200 -0.058 0.000 2.072 82 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 82 E C 2.058 178.653 176.600 -0.010 0.000 0.985 82 E CA 1.071 57.431 56.400 -0.068 0.000 0.801 82 E CB -0.465 29.137 29.700 -0.163 0.000 0.750 82 E HN 0.701 nan 8.360 nan 0.000 0.452 83 H N 0.154 119.299 119.070 0.126 0.000 2.321 83 H HA -0.105 4.451 4.556 0.000 0.000 0.300 83 H C 1.961 177.333 175.328 0.073 0.000 1.087 83 H CA 1.354 57.454 56.048 0.086 0.000 1.319 83 H CB -0.308 29.434 29.762 -0.034 0.000 1.379 83 H HN 0.081 nan 8.280 nan 0.000 0.501 84 F N 2.047 122.034 119.950 0.061 0.000 2.091 84 F HA -0.284 4.243 4.527 0.000 0.000 0.299 84 F C 1.768 177.600 175.800 0.054 0.000 1.103 84 F CA 1.738 59.749 58.000 0.019 0.000 1.228 84 F CB -0.135 38.844 39.000 -0.034 0.000 0.984 84 F HN 0.106 nan 8.300 nan 0.000 0.477 85 D N 0.262 120.802 120.400 0.234 0.000 2.144 85 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 85 D C 2.384 178.722 176.300 0.063 0.000 0.984 85 D CA 1.368 55.450 54.000 0.138 0.000 0.834 85 D CB -0.746 40.136 40.800 0.137 0.000 0.955 85 D HN 0.391 nan 8.370 nan 0.000 0.465 86 A N 0.673 123.546 122.820 0.088 0.000 1.908 86 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 86 A C 2.543 180.175 177.584 0.081 0.000 1.181 86 A CA 1.252 53.345 52.037 0.094 0.000 0.627 86 A CB -0.796 18.290 19.000 0.143 0.000 0.818 86 A HN 0.152 nan 8.150 nan 0.000 0.445 87 V N -0.347 119.601 119.914 0.058 0.000 2.295 87 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 87 V C 3.062 179.189 176.094 0.055 0.000 1.049 87 V CA 2.009 64.371 62.300 0.103 0.000 1.024 87 V CB -1.072 30.776 31.823 0.042 0.000 0.648 87 V HN 0.632 nan 8.190 nan 0.000 0.447 88 A N -0.674 122.077 122.820 -0.115 0.000 1.902 88 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 88 A C 2.289 179.862 177.584 -0.018 0.000 1.181 88 A CA 1.943 53.911 52.037 -0.116 0.000 0.623 88 A CB -0.519 18.398 19.000 -0.138 0.000 0.818 88 A HN 0.630 nan 8.150 nan 0.000 0.443 89 E N -0.262 119.949 120.200 0.019 0.000 2.077 89 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 89 E C 1.181 177.818 176.600 0.061 0.000 0.989 89 E CA 1.436 57.859 56.400 0.038 0.000 0.800 89 E CB -0.144 29.584 29.700 0.046 0.000 0.746 89 E HN 0.517 nan 8.360 nan 0.000 0.452 90 D N 0.495 120.960 120.400 0.108 0.000 2.144 90 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 90 D C 1.956 178.404 176.300 0.248 0.000 0.978 90 D CA 0.513 54.605 54.000 0.153 0.000 0.833 90 D CB -0.223 40.658 40.800 0.136 0.000 0.961 90 D HN 0.192 nan 8.370 nan 0.000 0.470 91 L N 0.546 121.894 121.223 0.209 0.000 2.017 91 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 91 L C 2.083 178.934 176.870 -0.032 0.000 1.073 91 L CA 1.432 56.235 54.840 -0.061 0.000 0.745 91 L CB -0.518 41.284 42.059 -0.428 0.000 0.894 91 L HN 0.001 nan 8.230 nan 0.000 0.432 92 L N -0.587 120.625 121.223 -0.019 0.000 2.046 92 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 92 L C 2.716 179.586 176.870 0.001 0.000 1.077 92 L CA 1.108 55.937 54.840 -0.018 0.000 0.747 92 L CB -1.158 40.891 42.059 -0.017 0.000 0.896 92 L HN 0.374 nan 8.230 nan 0.000 0.432 93 A N -0.096 122.738 122.820 0.023 0.000 1.908 93 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 93 A C 2.395 179.994 177.584 0.026 0.000 1.181 93 A CA 2.467 54.518 52.037 0.025 0.000 0.627 93 A CB -0.957 18.063 19.000 0.033 0.000 0.818 93 A HN 0.390 nan 8.150 nan 0.000 0.445 94 T N 0.488 115.070 114.554 0.046 0.000 2.708 94 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 94 T C 1.829 176.540 174.700 0.018 0.000 1.037 94 T CA 1.520 63.648 62.100 0.047 0.000 1.146 94 T CB -0.407 68.519 68.868 0.098 0.000 0.865 94 T HN 0.379 nan 8.240 nan 0.000 0.435 95 L N 0.587 121.810 121.223 0.000 0.000 2.046 95 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 95 L C 2.643 179.500 176.870 -0.021 0.000 1.077 95 L CA 1.436 56.264 54.840 -0.021 0.000 0.747 95 L CB -0.499 41.532 42.059 -0.046 0.000 0.896 95 L HN 0.228 nan 8.230 nan 0.000 0.432 96 K N 0.554 120.945 120.400 -0.016 0.000 2.009 96 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 96 K C 2.076 178.670 176.600 -0.010 0.000 1.049 96 K CA 1.564 57.843 56.287 -0.015 0.000 0.929 96 K CB -0.152 32.343 32.500 -0.009 0.000 0.714 96 K HN 0.153 nan 8.250 nan 0.000 0.440 97 E N -0.121 120.078 120.200 -0.002 0.000 2.160 97 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 97 E C 1.710 178.308 176.600 -0.003 0.000 0.991 97 E CA 1.457 57.857 56.400 0.000 0.000 0.810 97 E CB -0.022 29.682 29.700 0.007 0.000 0.742 97 E HN 0.459 nan 8.360 nan 0.000 0.466 98 M N -1.457 118.140 119.600 -0.005 0.000 2.595 98 M HA 0.036 4.516 4.480 -0.000 0.000 0.248 98 M C 1.198 177.488 176.300 -0.016 0.000 1.119 98 M CA 0.833 56.128 55.300 -0.008 0.000 1.079 98 M CB 0.770 33.366 32.600 -0.007 0.000 1.472 98 M HN 0.255 nan 8.290 nan 0.000 0.501 99 G N 0.469 109.258 108.800 -0.018 0.000 2.141 99 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.231 99 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.231 99 G C 0.018 174.899 174.900 -0.032 0.000 0.984 99 G CA -0.282 44.804 45.100 -0.022 0.000 0.660 99 G HN 0.272 nan 8.290 nan 0.000 0.525 100 V N 2.280 122.171 119.914 -0.038 0.000 2.557 100 V HA 0.251 4.371 4.120 -0.000 0.000 0.301 100 V C -0.985 175.078 176.094 -0.051 0.000 1.026 100 V CA -0.446 61.822 62.300 -0.053 0.000 1.137 100 V CB 0.651 32.433 31.823 -0.069 0.000 0.917 100 V HN 0.234 nan 8.190 nan 0.000 0.484 101 P HA 0.101 nan 4.420 nan 0.000 0.269 101 P C 0.810 178.079 177.300 -0.053 0.000 1.209 101 P CA -0.190 62.881 63.100 -0.049 0.000 0.776 101 P CB 0.580 32.250 31.700 -0.050 0.000 0.876 102 E N 1.928 122.102 120.200 -0.043 0.000 2.160 102 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 102 E C 1.368 177.939 176.600 -0.048 0.000 0.991 102 E CA 1.345 57.720 56.400 -0.041 0.000 0.810 102 E CB -0.484 29.198 29.700 -0.030 0.000 0.742 102 E HN 0.667 nan 8.360 nan 0.000 0.466 103 D N 0.819 121.189 120.400 -0.050 0.000 2.144 103 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 103 D C 2.066 178.320 176.300 -0.077 0.000 0.984 103 D CA 0.762 54.729 54.000 -0.055 0.000 0.834 103 D CB -0.351 40.421 40.800 -0.048 0.000 0.955 103 D HN 0.230 nan 8.370 nan 0.000 0.465 104 L N 0.247 121.414 121.223 -0.093 0.000 2.072 104 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 104 L C 2.896 179.675 176.870 -0.151 0.000 1.079 104 L CA 0.480 55.238 54.840 -0.136 0.000 0.752 104 L CB -0.332 41.640 42.059 -0.144 0.000 0.906 104 L HN -0.024 nan 8.230 nan 0.000 0.436 105 I N 0.429 120.932 120.570 -0.112 0.000 2.208 105 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 105 I C 2.878 178.946 176.117 -0.082 0.000 1.097 105 I CA 1.243 62.485 61.300 -0.096 0.000 1.363 105 I CB -0.512 37.450 38.000 -0.065 0.000 1.051 105 I HN 0.212 nan 8.210 nan 0.000 0.413 106 A N 0.457 123.236 122.820 -0.068 0.000 1.883 106 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 106 A C 2.251 179.796 177.584 -0.064 0.000 1.186 106 A CA 1.938 53.944 52.037 -0.053 0.000 0.624 106 A CB -0.649 18.325 19.000 -0.042 0.000 0.822 106 A HN 0.459 nan 8.150 nan 0.000 0.444 107 E N -0.555 119.588 120.200 -0.095 0.000 2.077 107 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 107 E C 2.046 178.567 176.600 -0.132 0.000 0.989 107 E CA 1.375 57.707 56.400 -0.113 0.000 0.800 107 E CB -0.242 29.366 29.700 -0.153 0.000 0.746 107 E HN 0.426 nan 8.360 nan 0.000 0.452 108 V N 1.361 121.160 119.914 -0.190 0.000 2.343 108 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 108 V C 2.370 178.436 176.094 -0.047 0.000 1.051 108 V CA 1.717 63.919 62.300 -0.163 0.000 1.036 108 V CB -0.792 30.901 31.823 -0.217 0.000 0.654 108 V HN 0.304 nan 8.190 nan 0.000 0.451 109 A N 0.270 123.063 122.820 -0.045 0.000 1.917 109 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 109 A C 2.430 180.028 177.584 0.022 0.000 1.182 109 A CA 2.466 54.498 52.037 -0.007 0.000 0.633 109 A CB -0.839 18.157 19.000 -0.007 0.000 0.819 109 A HN 0.603 nan 8.150 nan 0.000 0.448 110 A N -0.786 122.039 122.820 0.010 0.000 1.898 110 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 110 A C 2.242 179.855 177.584 0.048 0.000 1.181 110 A CA 1.721 53.775 52.037 0.027 0.000 0.620 110 A CB -0.863 18.140 19.000 0.006 0.000 0.819 110 A HN 0.401 nan 8.150 nan 0.000 0.442 111 V N -0.166 119.772 119.914 0.040 0.000 2.261 111 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 111 V C 3.031 179.153 176.094 0.047 0.000 1.047 111 V CA 2.011 64.344 62.300 0.055 0.000 1.015 111 V CB -1.235 30.656 31.823 0.114 0.000 0.642 111 V HN 0.590 nan 8.190 nan 0.000 0.446 112 A N 0.196 123.041 122.820 0.041 0.000 2.015 112 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 112 A C 2.172 179.914 177.584 0.263 0.000 1.163 112 A CA 1.622 53.676 52.037 0.028 0.000 0.646 112 A CB -0.727 18.247 19.000 -0.044 0.000 0.806 112 A HN 0.574 nan 8.150 nan 0.000 0.448 113 G N -1.085 107.854 108.800 0.232 0.000 3.088 113 G HA2 0.425 4.385 3.960 -0.000 0.000 0.217 113 G HA3 0.425 4.385 3.960 -0.000 0.000 0.217 113 G C 0.591 175.636 174.900 0.242 0.000 1.159 113 G CA 0.524 45.811 45.100 0.312 0.000 0.760 113 G HN 0.714 nan 8.290 nan 0.000 0.550 114 A N 1.107 124.059 122.820 0.219 0.000 2.462 114 A HA 0.505 4.825 4.320 -0.000 0.000 0.243 114 A C -0.575 177.095 177.584 0.144 0.000 1.076 114 A CA -0.799 51.330 52.037 0.153 0.000 0.773 114 A CB 0.792 19.878 19.000 0.143 0.000 1.010 114 A HN 0.085 nan 8.150 nan 0.000 0.493 115 P HA -0.214 nan 4.420 nan 0.000 0.216 115 P C 1.570 178.891 177.300 0.035 0.000 1.150 115 P CA 2.315 65.422 63.100 0.012 0.000 0.843 115 P CB 0.101 31.803 31.700 0.003 0.000 0.787 116 A N -1.434 121.438 122.820 0.087 0.000 2.019 116 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 116 A C 2.208 179.897 177.584 0.177 0.000 1.164 116 A CA 1.901 54.006 52.037 0.113 0.000 0.644 116 A CB -1.464 17.613 19.000 0.128 0.000 0.805 116 A HN 0.228 nan 8.150 nan 0.000 0.449 117 H N -0.355 118.779 119.070 0.107 0.000 2.306 117 H HA 0.062 4.618 4.556 -0.000 0.000 0.307 117 H C 2.038 177.415 175.328 0.083 0.000 1.061 117 H CA 1.906 58.044 56.048 0.150 0.000 1.359 117 H CB -0.176 29.727 29.762 0.236 0.000 1.407 117 H HN 0.392 nan 8.280 nan 0.000 0.517 118 K N 0.083 120.414 120.400 -0.116 0.000 2.032 118 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 118 K C 2.315 178.643 176.600 -0.454 0.000 1.048 118 K CA 1.386 57.269 56.287 -0.675 0.000 0.927 118 K CB 0.097 32.082 32.500 -0.859 0.000 0.712 118 K HN 0.139 nan 8.250 nan 0.000 0.441 119 R N 0.769 121.127 120.500 -0.238 0.000 2.081 119 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 119 R C 1.855 178.083 176.300 -0.121 0.000 1.131 119 R CA 1.402 57.407 56.100 -0.158 0.000 0.960 119 R CB -0.511 29.738 30.300 -0.084 0.000 0.856 119 R HN 0.404 nan 8.270 nan 0.000 0.436 120 D N 0.209 120.554 120.400 -0.092 0.000 2.091 120 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 120 D C 2.101 178.354 176.300 -0.079 0.000 0.980 120 D CA 0.868 54.842 54.000 -0.042 0.000 0.831 120 D CB -0.193 40.630 40.800 0.038 0.000 0.987 120 D HN -0.085 nan 8.370 nan 0.000 0.460 121 V N 1.422 121.210 119.914 -0.210 0.000 2.252 121 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 121 V C 2.434 178.426 176.094 -0.170 0.000 1.056 121 V CA 1.358 63.471 62.300 -0.312 0.000 1.022 121 V CB -0.474 31.052 31.823 -0.495 0.000 0.641 121 V HN 0.223 nan 8.190 nan 0.000 0.445 122 L N -0.195 120.917 121.223 -0.184 0.000 2.599 122 L HA 0.140 4.480 4.340 -0.000 0.000 0.230 122 L C 0.897 177.726 176.870 -0.067 0.000 1.141 122 L CA 0.388 55.156 54.840 -0.120 0.000 0.877 122 L CB -0.852 41.102 42.059 -0.175 0.000 1.009 122 L HN 0.525 nan 8.230 nan 0.000 0.447 123 N N 0.893 119.560 118.700 -0.054 0.000 2.735 123 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 123 N C 0.180 175.670 175.510 -0.034 0.000 1.083 123 N CA 0.426 53.461 53.050 -0.024 0.000 0.703 123 N CB -0.519 37.969 38.487 0.001 0.000 1.005 123 N HN 0.583 nan 8.380 nan 0.000 0.550 124 Q N 0.000 119.766 119.800 -0.056 0.000 2.315 124 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 124 Q CA 0.000 55.770 55.803 -0.054 0.000 1.022 124 Q CB 0.000 28.689 28.738 -0.081 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481