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 1q81_1_S DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.831 174.900 -0.116 0.000 0.946 1 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 2 I N -1.170 119.298 120.570 -0.170 0.000 2.970 2 I HA 0.852 5.022 4.170 0.000 0.000 0.310 2 I C 0.040 176.019 176.117 -0.230 0.000 1.010 2 I CA -0.624 60.532 61.300 -0.239 0.000 1.228 2 I CB 1.800 39.548 38.000 -0.421 0.000 1.433 2 I HN 0.345 nan 8.210 nan 0.000 0.573 3 S N 1.015 116.583 115.700 -0.220 0.000 2.568 3 S HA 0.479 4.949 4.470 0.000 0.000 0.293 3 S C -1.049 173.449 174.600 -0.170 0.000 1.089 3 S CA -0.466 57.643 58.200 -0.152 0.000 0.945 3 S CB 1.146 64.321 63.200 -0.042 0.000 1.077 3 S HN 0.466 nan 8.310 nan 0.000 0.485 4 Y N 2.205 122.484 120.300 -0.034 0.000 2.802 4 Y HA -0.051 4.499 4.550 0.000 0.000 0.333 4 Y C 1.967 177.862 175.900 -0.008 0.000 1.244 4 Y CA 0.240 58.340 58.100 0.001 0.000 1.558 4 Y CB 0.102 38.569 38.460 0.012 0.000 1.233 4 Y HN 0.804 nan 8.280 nan 0.000 0.547 5 S N 0.616 116.392 115.700 0.127 0.000 2.603 5 S HA 0.201 4.671 4.470 0.000 0.000 0.220 5 S C 0.231 174.820 174.600 -0.018 0.000 0.967 5 S CA -0.161 58.078 58.200 0.065 0.000 0.920 5 S CB -0.269 63.007 63.200 0.126 0.000 0.773 5 S HN 0.264 nan 8.310 nan 0.000 0.529 6 V N 1.216 121.104 119.914 -0.043 0.000 2.914 6 V HA 0.425 4.545 4.120 0.000 0.000 0.314 6 V C -0.455 175.610 176.094 -0.047 0.000 1.084 6 V CA -1.171 61.043 62.300 -0.142 0.000 0.963 6 V CB 2.046 33.632 31.823 -0.393 0.000 1.025 6 V HN 0.272 nan 8.190 nan 0.000 0.432 7 E N 1.684 121.849 120.200 -0.058 0.000 2.283 7 E HA 0.656 5.006 4.350 0.000 0.000 0.278 7 E C -0.455 176.112 176.600 -0.056 0.000 1.027 7 E CA -0.388 55.986 56.400 -0.043 0.000 0.843 7 E CB 1.726 31.405 29.700 -0.034 0.000 1.062 7 E HN 0.828 nan 8.360 nan 0.000 0.401 8 A N 3.236 126.014 122.820 -0.070 0.000 2.335 8 A HA 0.165 4.485 4.320 0.000 0.000 0.304 8 A C -0.791 176.757 177.584 -0.060 0.000 1.118 8 A CA -0.832 51.159 52.037 -0.077 0.000 0.757 8 A CB 1.075 19.996 19.000 -0.132 0.000 1.188 8 A HN 0.626 nan 8.150 nan 0.000 0.460 9 D N 4.913 125.292 120.400 -0.035 0.000 2.358 9 D HA 0.104 4.744 4.640 0.000 0.000 0.258 9 D C -1.211 175.089 176.300 -0.001 0.000 1.223 9 D CA -1.285 52.708 54.000 -0.012 0.000 0.886 9 D CB 1.312 42.114 40.800 0.003 0.000 1.120 9 D HN 0.285 nan 8.370 nan 0.000 0.482 10 P HA -0.115 nan 4.420 nan 0.000 0.222 10 P C 0.482 177.850 177.300 0.112 0.000 1.147 10 P CA 0.745 63.865 63.100 0.034 0.000 0.790 10 P CB 0.508 32.218 31.700 0.017 0.000 0.780 11 D N -0.315 120.145 120.400 0.099 0.000 2.347 11 D HA -0.022 4.618 4.640 0.000 0.000 0.215 11 D C 1.246 177.699 176.300 0.255 0.000 0.976 11 D CA 1.431 55.509 54.000 0.130 0.000 0.884 11 D CB -0.009 40.826 40.800 0.059 0.000 0.915 11 D HN 0.356 nan 8.370 nan 0.000 0.526 12 T N -3.435 111.260 114.554 0.235 0.000 3.475 12 T HA 0.215 4.565 4.350 0.000 0.000 0.310 12 T C 0.193 174.889 174.700 -0.007 0.000 0.963 12 T CA -0.439 61.811 62.100 0.250 0.000 0.985 12 T CB 0.609 69.554 68.868 0.129 0.000 1.198 12 T HN -0.275 nan 8.240 nan 0.000 0.508 13 T N 1.839 116.348 114.554 -0.075 0.000 2.912 13 T HA 0.769 5.119 4.350 0.000 0.000 0.299 13 T C -1.294 173.233 174.700 -0.288 0.000 1.052 13 T CA -0.418 61.556 62.100 -0.211 0.000 0.996 13 T CB 1.710 70.513 68.868 -0.108 0.000 1.070 13 T HN 0.535 nan 8.240 nan 0.000 0.465 14 A N 3.468 126.092 122.820 -0.327 0.000 2.355 14 A HA 0.825 5.145 4.320 0.000 0.000 0.317 14 A C -0.503 177.002 177.584 -0.132 0.000 1.094 14 A CA -0.729 51.167 52.037 -0.235 0.000 0.764 14 A CB 1.011 19.833 19.000 -0.297 0.000 1.230 14 A HN 0.734 nan 8.150 nan 0.000 0.448 15 K N 0.320 120.664 120.400 -0.093 0.000 2.295 15 K HA 0.868 5.188 4.320 0.000 0.000 0.239 15 K C -0.566 176.080 176.600 0.076 0.000 0.991 15 K CA -0.541 55.717 56.287 -0.048 0.000 0.845 15 K CB 2.471 34.809 32.500 -0.269 0.000 1.197 15 K HN 1.013 nan 8.250 nan 0.000 0.441 16 A N 1.504 124.446 122.820 0.205 0.000 2.608 16 A HA 0.747 5.067 4.320 0.000 0.000 0.292 16 A C -1.609 176.044 177.584 0.115 0.000 1.066 16 A CA -0.741 51.376 52.037 0.133 0.000 0.676 16 A CB 1.475 20.504 19.000 0.048 0.000 1.277 16 A HN 0.619 nan 8.150 nan 0.000 0.413 17 M N 0.597 120.205 119.600 0.013 0.000 2.603 17 M HA 0.478 4.958 4.480 0.000 0.000 0.275 17 M C -1.807 174.437 176.300 -0.094 0.000 1.226 17 M CA -0.268 54.983 55.300 -0.082 0.000 0.870 17 M CB 2.325 34.841 32.600 -0.141 0.000 1.716 17 M HN 0.604 nan 8.290 nan 0.000 0.482 18 L N 1.575 122.722 121.223 -0.126 0.000 2.354 18 L HA 0.705 5.045 4.340 0.000 0.000 0.269 18 L C -0.683 176.133 176.870 -0.089 0.000 1.005 18 L CA -1.057 53.718 54.840 -0.109 0.000 0.819 18 L CB 1.885 43.855 42.059 -0.148 0.000 1.311 18 L HN 0.553 nan 8.230 nan 0.000 0.423 19 R N 1.749 122.210 120.500 -0.065 0.000 2.561 19 R HA 0.265 4.605 4.340 0.000 0.000 0.297 19 R C -0.556 175.718 176.300 -0.042 0.000 0.969 19 R CA -0.740 55.325 56.100 -0.058 0.000 0.879 19 R CB 1.718 31.987 30.300 -0.053 0.000 1.178 19 R HN 0.654 nan 8.270 nan 0.000 0.445 20 E N 1.571 121.744 120.200 -0.044 0.000 2.238 20 E HA -0.243 4.107 4.350 0.000 0.000 0.219 20 E C -0.411 176.177 176.600 -0.020 0.000 1.275 20 E CA 0.686 57.065 56.400 -0.036 0.000 0.714 20 E CB -0.408 29.272 29.700 -0.033 0.000 1.154 20 E HN 0.157 nan 8.360 nan 0.000 0.363 21 R N 1.088 121.581 120.500 -0.011 0.000 2.316 21 R HA 0.089 4.429 4.340 0.000 0.000 0.314 21 R C 0.438 176.749 176.300 0.019 0.000 1.069 21 R CA 0.149 56.255 56.100 0.009 0.000 0.959 21 R CB 0.423 30.737 30.300 0.023 0.000 0.987 21 R HN 0.338 nan 8.270 nan 0.000 0.446 22 Q N 4.277 124.088 119.800 0.019 0.000 2.837 22 Q HA 0.186 4.526 4.340 0.000 0.000 0.235 22 Q C 0.202 176.221 176.000 0.032 0.000 1.348 22 Q CA 0.144 55.957 55.803 0.017 0.000 0.990 22 Q CB 0.104 28.850 28.738 0.013 0.000 1.570 22 Q HN 0.475 nan 8.270 nan 0.000 0.575 23 M N -2.546 117.081 119.600 0.045 0.000 2.716 23 M HA 0.494 4.974 4.480 0.000 0.000 0.278 23 M C -0.339 175.986 176.300 0.041 0.000 1.281 23 M CA -1.142 54.196 55.300 0.063 0.000 0.814 23 M CB 1.637 34.306 32.600 0.114 0.000 1.719 23 M HN -0.027 nan 8.290 nan 0.000 0.457 24 S N 0.852 116.552 115.700 -0.000 0.000 2.571 24 S HA 0.043 4.513 4.470 0.000 0.000 0.297 24 S C 0.373 174.935 174.600 -0.063 0.000 1.234 24 S CA -0.277 57.820 58.200 -0.172 0.000 1.120 24 S CB -0.388 62.450 63.200 -0.603 0.000 0.923 24 S HN 0.634 nan 8.310 nan 0.000 0.504 25 F N 5.770 125.602 119.950 -0.196 0.000 2.234 25 F HA 0.092 4.619 4.527 0.000 0.000 0.299 25 F C 1.789 177.464 175.800 -0.208 0.000 1.087 25 F CA 1.393 59.306 58.000 -0.146 0.000 1.340 25 F CB -0.274 38.639 39.000 -0.145 0.000 1.031 25 F HN 0.632 nan 8.300 nan 0.000 0.500 26 K N -0.787 119.293 120.400 -0.534 0.000 2.097 26 K HA -0.143 4.177 4.320 0.000 0.000 0.205 26 K C 1.925 178.247 176.600 -0.463 0.000 1.050 26 K CA 1.717 57.573 56.287 -0.719 0.000 0.938 26 K CB -0.387 31.603 32.500 -0.850 0.000 0.718 26 K HN 0.479 nan 8.250 nan 0.000 0.442 27 H N -0.443 118.428 119.070 -0.332 0.000 2.363 27 H HA -0.015 4.541 4.556 0.000 0.000 0.301 27 H C 2.312 177.514 175.328 -0.211 0.000 1.074 27 H CA 0.879 56.785 56.048 -0.238 0.000 1.354 27 H CB 0.205 29.948 29.762 -0.031 0.000 1.397 27 H HN 0.070 nan 8.280 nan 0.000 0.516 28 S N 1.106 116.784 115.700 -0.037 0.000 2.368 28 S HA -0.226 4.244 4.470 0.000 0.000 0.226 28 S C 1.871 176.382 174.600 -0.150 0.000 1.044 28 S CA 1.472 59.655 58.200 -0.028 0.000 1.062 28 S CB -0.192 63.134 63.200 0.211 0.000 0.931 28 S HN 0.388 nan 8.310 nan 0.000 0.440 29 K N 1.416 121.648 120.400 -0.280 0.000 2.000 29 K HA -0.212 4.108 4.320 0.000 0.000 0.218 29 K C 2.507 178.989 176.600 -0.195 0.000 1.053 29 K CA 1.495 57.614 56.287 -0.280 0.000 0.946 29 K CB -0.632 31.651 32.500 -0.362 0.000 0.723 29 K HN 0.366 nan 8.250 nan 0.000 0.446 30 A N 1.763 124.469 122.820 -0.189 0.000 1.859 30 A HA -0.237 4.083 4.320 0.000 0.000 0.218 30 A C 2.243 179.763 177.584 -0.106 0.000 1.209 30 A CA 2.011 53.980 52.037 -0.114 0.000 0.639 30 A CB -0.980 18.008 19.000 -0.019 0.000 0.835 30 A HN 0.284 nan 8.150 nan 0.000 0.450 31 I N -0.320 120.151 120.570 -0.164 0.000 2.113 31 I HA -0.370 3.800 4.170 0.000 0.000 0.242 31 I C 3.017 178.967 176.117 -0.279 0.000 1.064 31 I CA 1.403 62.536 61.300 -0.280 0.000 1.320 31 I CB -0.667 36.932 38.000 -0.668 0.000 1.028 31 I HN 0.423 nan 8.210 nan 0.000 0.406 32 A N 1.010 123.671 122.820 -0.266 0.000 1.859 32 A HA -0.298 4.022 4.320 0.000 0.000 0.217 32 A C 2.462 180.008 177.584 -0.062 0.000 1.198 32 A CA 2.270 54.281 52.037 -0.043 0.000 0.629 32 A CB -0.906 18.132 19.000 0.063 0.000 0.830 32 A HN 0.419 nan 8.150 nan 0.000 0.446 33 R N -0.366 120.079 120.500 -0.092 0.000 2.113 33 R HA -0.280 4.060 4.340 0.000 0.000 0.244 33 R C 2.113 178.350 176.300 -0.104 0.000 1.142 33 R CA 2.344 58.385 56.100 -0.098 0.000 0.953 33 R CB -0.352 29.871 30.300 -0.127 0.000 0.860 33 R HN 0.563 nan 8.270 nan 0.000 0.438 34 E N 1.045 121.177 120.200 -0.113 0.000 2.012 34 E HA -0.195 4.155 4.350 0.000 0.000 0.197 34 E C 1.970 178.448 176.600 -0.202 0.000 1.007 34 E CA 2.114 58.425 56.400 -0.149 0.000 0.816 34 E CB -0.380 29.258 29.700 -0.104 0.000 0.762 34 E HN 0.616 nan 8.360 nan 0.000 0.451 35 I N -1.016 119.453 120.570 -0.168 0.000 2.916 35 I HA -0.047 4.123 4.170 0.000 0.000 0.267 35 I C 1.040 177.114 176.117 -0.073 0.000 1.263 35 I CA 0.369 61.584 61.300 -0.141 0.000 1.471 35 I CB -0.525 37.461 38.000 -0.022 0.000 1.089 35 I HN -0.076 nan 8.210 nan 0.000 0.468 36 K N 2.210 122.578 120.400 -0.054 0.000 2.489 36 K HA 0.141 4.461 4.320 0.000 0.000 0.278 36 K C 1.228 177.808 176.600 -0.033 0.000 1.000 36 K CA 1.208 57.480 56.287 -0.025 0.000 1.012 36 K CB 0.208 32.696 32.500 -0.021 0.000 0.903 36 K HN 0.518 nan 8.250 nan 0.000 0.485 37 G N 2.792 111.585 108.800 -0.012 0.000 2.253 37 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 37 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 37 G C 0.087 174.973 174.900 -0.023 0.000 0.998 37 G CA 0.480 45.571 45.100 -0.015 0.000 0.621 37 G HN 0.625 nan 8.290 nan 0.000 0.524 38 K N 0.270 120.650 120.400 -0.035 0.000 2.136 38 K HA 0.495 4.815 4.320 0.000 0.000 0.237 38 K C 0.128 176.722 176.600 -0.010 0.000 1.048 38 K CA 0.213 56.479 56.287 -0.035 0.000 0.880 38 K CB 0.321 32.783 32.500 -0.062 0.000 1.105 38 K HN 0.063 nan 8.250 nan 0.000 0.507 39 T N 0.766 115.319 114.554 -0.002 0.000 2.767 39 T HA 0.199 4.549 4.350 0.000 0.000 0.288 39 T C 1.121 175.834 174.700 0.022 0.000 0.963 39 T CA -0.147 61.959 62.100 0.010 0.000 1.019 39 T CB 1.370 70.245 68.868 0.012 0.000 0.923 39 T HN 0.630 nan 8.240 nan 0.000 0.468 40 A N 3.804 126.639 122.820 0.024 0.000 1.985 40 A HA -0.154 4.166 4.320 0.000 0.000 0.223 40 A C 2.323 179.935 177.584 0.047 0.000 1.189 40 A CA 2.565 54.624 52.037 0.037 0.000 0.658 40 A CB -1.150 17.866 19.000 0.027 0.000 0.820 40 A HN 0.918 nan 8.150 nan 0.000 0.464 41 G N -1.105 107.719 108.800 0.040 0.000 2.408 41 G HA2 -0.068 3.892 3.960 0.000 0.000 0.215 41 G HA3 -0.068 3.892 3.960 0.000 0.000 0.215 41 G C 1.388 176.320 174.900 0.052 0.000 1.156 41 G CA 0.824 45.951 45.100 0.045 0.000 0.793 41 G HN 0.694 nan 8.290 nan 0.000 0.535 42 E N 0.740 120.967 120.200 0.046 0.000 2.107 42 E HA 0.083 4.433 4.350 0.000 0.000 0.191 42 E C 2.862 179.511 176.600 0.082 0.000 0.982 42 E CA 0.589 57.020 56.400 0.051 0.000 0.809 42 E CB -0.127 29.587 29.700 0.023 0.000 0.756 42 E HN 0.378 nan 8.360 nan 0.000 0.459 43 A N 1.317 124.181 122.820 0.074 0.000 1.877 43 A HA -0.164 4.156 4.320 0.000 0.000 0.216 43 A C 2.559 180.240 177.584 0.163 0.000 1.186 43 A CA 1.392 53.497 52.037 0.113 0.000 0.620 43 A CB -0.835 18.220 19.000 0.092 0.000 0.822 43 A HN 0.121 nan 8.150 nan 0.000 0.443 44 V N 0.699 120.684 119.914 0.119 0.000 2.332 44 V HA -0.268 3.852 4.120 0.000 0.000 0.248 44 V C 2.221 178.377 176.094 0.103 0.000 1.055 44 V CA 2.288 64.653 62.300 0.107 0.000 1.038 44 V CB -0.931 30.939 31.823 0.078 0.000 0.651 44 V HN 0.488 nan 8.190 nan 0.000 0.450 45 D N -0.975 119.486 120.400 0.101 0.000 2.104 45 D HA -0.216 4.424 4.640 0.000 0.000 0.194 45 D C 1.922 178.291 176.300 0.114 0.000 0.994 45 D CA 1.847 55.901 54.000 0.090 0.000 0.830 45 D CB -0.348 40.503 40.800 0.084 0.000 0.959 45 D HN 0.564 nan 8.370 nan 0.000 0.452 46 Y N 1.718 122.032 120.300 0.022 0.000 2.030 46 Y HA -0.229 4.321 4.550 0.000 0.000 0.274 46 Y C 2.365 178.278 175.900 0.021 0.000 1.153 46 Y CA 1.566 59.677 58.100 0.018 0.000 1.115 46 Y CB -0.704 37.762 38.460 0.011 0.000 0.969 46 Y HN -0.090 nan 8.280 nan 0.000 0.488 47 L N 0.172 121.423 121.223 0.045 0.000 2.089 47 L HA -0.280 4.060 4.340 0.000 0.000 0.213 47 L C 2.311 179.135 176.870 -0.078 0.000 1.079 47 L CA 2.011 56.813 54.840 -0.064 0.000 0.758 47 L CB -0.717 41.396 42.059 0.089 0.000 0.891 47 L HN 0.399 nan 8.230 nan 0.000 0.433 48 E N -0.039 120.148 120.200 -0.022 0.000 2.204 48 E HA -0.149 4.201 4.350 0.000 0.000 0.194 48 E C 2.263 178.831 176.600 -0.055 0.000 0.989 48 E CA 0.930 57.318 56.400 -0.021 0.000 0.824 48 E CB -0.074 29.630 29.700 0.007 0.000 0.756 48 E HN 0.532 nan 8.360 nan 0.000 0.477 49 A N 0.881 123.648 122.820 -0.088 0.000 1.898 49 A HA -0.062 4.258 4.320 0.000 0.000 0.214 49 A C 2.454 179.960 177.584 -0.131 0.000 1.183 49 A CA 0.564 52.543 52.037 -0.097 0.000 0.622 49 A CB -0.434 18.516 19.000 -0.082 0.000 0.824 49 A HN 0.092 nan 8.150 nan 0.000 0.444 50 V N 0.518 120.296 119.914 -0.228 0.000 2.332 50 V HA -0.274 3.846 4.120 0.000 0.000 0.248 50 V C 2.355 178.414 176.094 -0.058 0.000 1.055 50 V CA 2.085 64.290 62.300 -0.159 0.000 1.038 50 V CB -0.618 31.015 31.823 -0.317 0.000 0.651 50 V HN 0.580 nan 8.190 nan 0.000 0.450 51 I N -0.216 120.309 120.570 -0.075 0.000 2.493 51 I HA -0.153 4.017 4.170 0.000 0.000 0.254 51 I C 2.407 178.481 176.117 -0.072 0.000 1.160 51 I CA 1.141 62.412 61.300 -0.048 0.000 1.445 51 I CB -0.187 37.797 38.000 -0.027 0.000 1.086 51 I HN 0.310 nan 8.210 nan 0.000 0.433 52 E N 1.057 121.205 120.200 -0.087 0.000 2.385 52 E HA 0.025 4.375 4.350 0.000 0.000 0.194 52 E C 1.412 177.909 176.600 -0.172 0.000 1.013 52 E CA 0.705 57.044 56.400 -0.102 0.000 0.866 52 E CB 0.035 29.690 29.700 -0.076 0.000 0.832 52 E HN 0.374 nan 8.360 nan 0.000 0.500 53 G N 0.823 109.487 108.800 -0.226 0.000 2.137 53 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 53 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 53 G C 0.347 175.034 174.900 -0.355 0.000 1.002 53 G CA 0.497 45.286 45.100 -0.518 0.000 0.702 53 G HN 0.360 nan 8.290 nan 0.000 0.515 54 D N -0.829 119.493 120.400 -0.131 0.000 2.379 54 D HA 0.193 4.833 4.640 0.000 0.000 0.208 54 D C 0.900 177.220 176.300 0.033 0.000 1.065 54 D CA 0.634 54.604 54.000 -0.051 0.000 0.848 54 D CB 0.694 41.466 40.800 -0.045 0.000 0.949 54 D HN 0.464 nan 8.370 nan 0.000 0.509 55 Q N 0.938 120.774 119.800 0.061 0.000 2.323 55 Q HA 0.386 4.726 4.340 0.000 0.000 0.271 55 Q C -2.853 173.197 176.000 0.082 0.000 1.048 55 Q CA -1.850 53.978 55.803 0.043 0.000 0.792 55 Q CB 3.467 32.134 28.738 -0.118 0.000 1.280 55 Q HN -0.109 nan 8.270 nan 0.000 0.441 56 P HA 0.343 nan 4.420 nan 0.000 0.298 56 P C -1.054 176.117 177.300 -0.214 0.000 1.334 56 P CA -0.645 62.254 63.100 -0.335 0.000 0.942 56 P CB 1.790 33.203 31.700 -0.478 0.000 1.162 57 V N 4.078 123.799 119.914 -0.322 0.000 2.406 57 V HA 0.213 4.333 4.120 0.000 0.000 0.272 57 V C -2.075 173.960 176.094 -0.098 0.000 1.043 57 V CA -1.884 60.361 62.300 -0.092 0.000 0.915 57 V CB 0.598 32.397 31.823 -0.039 0.000 0.988 57 V HN 0.507 nan 8.190 nan 0.000 0.466 58 P HA 0.102 nan 4.420 nan 0.000 0.267 58 P C -0.609 176.827 177.300 0.227 0.000 1.209 58 P CA 0.431 63.576 63.100 0.075 0.000 0.763 58 P CB 0.054 31.749 31.700 -0.007 0.000 0.816 59 F N 3.724 123.673 119.950 -0.001 0.000 2.293 59 F HA 0.230 4.757 4.527 0.000 0.000 0.370 59 F C 1.411 177.200 175.800 -0.020 0.000 1.090 59 F CA -0.503 57.494 58.000 -0.005 0.000 1.133 59 F CB 1.028 40.070 39.000 0.071 0.000 1.360 59 F HN 0.276 nan 8.300 nan 0.000 0.489 60 K N 1.650 121.934 120.400 -0.193 0.000 2.276 60 K HA -0.044 4.276 4.320 0.000 0.000 0.198 60 K C 1.596 178.011 176.600 -0.308 0.000 1.052 60 K CA 0.398 56.334 56.287 -0.586 0.000 0.984 60 K CB 0.324 32.203 32.500 -1.034 0.000 0.836 60 K HN 0.552 nan 8.250 nan 0.000 0.490 61 Q N 0.156 119.745 119.800 -0.351 0.000 2.274 61 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 61 Q C 0.225 175.942 176.000 -0.472 0.000 0.955 61 Q CA 0.480 56.009 55.803 -0.458 0.000 0.859 61 Q CB 0.593 28.911 28.738 -0.700 0.000 0.956 61 Q HN 0.296 nan 8.270 nan 0.000 0.516 62 H N 1.883 120.862 119.070 -0.151 0.000 2.652 62 H HA 0.133 4.689 4.556 0.000 0.000 0.233 62 H C -0.363 174.946 175.328 -0.032 0.000 1.762 62 H CA -0.003 55.959 56.048 -0.144 0.000 1.285 62 H CB -0.130 29.459 29.762 -0.288 0.000 1.668 62 H HN 0.451 nan 8.280 nan 0.000 0.550 63 N N -0.325 118.463 118.700 0.147 0.000 2.177 63 N HA -0.074 4.666 4.740 0.000 0.000 0.218 63 N C -0.081 175.547 175.510 0.197 0.000 1.182 63 N CA -0.331 52.872 53.050 0.255 0.000 0.882 63 N CB 0.148 38.834 38.487 0.331 0.000 1.052 63 N HN 0.076 nan 8.380 nan 0.000 0.519 64 S N -0.189 115.596 115.700 0.142 0.000 2.509 64 S HA 0.447 4.917 4.470 0.000 0.000 0.287 64 S C 1.385 176.047 174.600 0.102 0.000 1.248 64 S CA 0.189 58.453 58.200 0.106 0.000 1.089 64 S CB 0.225 63.472 63.200 0.078 0.000 0.900 64 S HN 0.668 nan 8.310 nan 0.000 0.496 65 G N 1.695 110.546 108.800 0.085 0.000 2.176 65 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 65 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 65 G C 0.066 175.014 174.900 0.080 0.000 0.979 65 G CA -0.121 45.019 45.100 0.067 0.000 0.641 65 G HN 1.057 nan 8.290 nan 0.000 0.530 66 V N 1.551 121.539 119.914 0.125 0.000 2.555 66 V HA 0.561 4.681 4.120 0.000 0.000 0.286 66 V C 1.445 177.600 176.094 0.102 0.000 1.044 66 V CA 0.265 62.645 62.300 0.134 0.000 1.026 66 V CB 1.231 33.186 31.823 0.220 0.000 0.981 66 V HN 0.720 nan 8.190 nan 0.000 0.480 67 G N 2.898 111.731 108.800 0.055 0.000 2.467 67 G HA2 0.305 4.265 3.960 0.000 0.000 0.257 67 G HA3 0.305 4.265 3.960 0.000 0.000 0.257 67 G C -0.214 174.758 174.900 0.119 0.000 1.227 67 G CA -0.389 44.728 45.100 0.028 0.000 0.835 67 G HN 0.835 nan 8.290 nan 0.000 0.556 68 H N 0.506 119.543 119.070 -0.055 0.000 2.757 68 H HA 0.225 4.781 4.556 0.000 0.000 0.370 68 H C -0.173 175.119 175.328 -0.060 0.000 1.172 68 H CA -0.150 55.853 56.048 -0.076 0.000 1.426 68 H CB 0.863 30.571 29.762 -0.090 0.000 1.438 68 H HN 0.102 nan 8.280 nan 0.000 0.612 69 K N 1.229 121.652 120.400 0.039 0.000 2.578 69 K HA 0.069 4.389 4.320 0.000 0.000 0.250 69 K C 0.659 177.261 176.600 0.003 0.000 0.955 69 K CA -0.333 55.959 56.287 0.010 0.000 0.825 69 K CB 1.957 34.425 32.500 -0.053 0.000 1.151 69 K HN 0.739 nan 8.250 nan 0.000 0.432 70 S N 2.163 117.875 115.700 0.020 0.000 2.402 70 S HA -0.190 4.280 4.470 0.000 0.000 0.233 70 S C 1.265 175.873 174.600 0.013 0.000 1.030 70 S CA 1.173 59.380 58.200 0.012 0.000 1.003 70 S CB -0.045 63.166 63.200 0.018 0.000 0.813 70 S HN 0.566 nan 8.310 nan 0.000 0.477 71 K N 0.661 121.075 120.400 0.024 0.000 2.365 71 K HA 0.175 4.495 4.320 0.000 0.000 0.199 71 K C 0.072 176.691 176.600 0.031 0.000 1.045 71 K CA 0.187 56.493 56.287 0.032 0.000 0.962 71 K CB -0.143 32.388 32.500 0.051 0.000 0.759 71 K HN 0.269 nan 8.250 nan 0.000 0.469 72 V N 2.234 122.160 119.914 0.020 0.000 2.715 72 V HA -0.031 4.089 4.120 0.000 0.000 0.299 72 V C -0.214 175.910 176.094 0.049 0.000 1.054 72 V CA -0.163 62.164 62.300 0.045 0.000 1.077 72 V CB 1.110 32.973 31.823 0.067 0.000 0.972 72 V HN 0.135 nan 8.190 nan 0.000 0.484 73 D N 2.530 122.968 120.400 0.064 0.000 2.344 73 D HA 0.573 5.213 4.640 0.000 0.000 0.239 73 D C 0.695 177.043 176.300 0.081 0.000 1.064 73 D CA 0.699 54.730 54.000 0.053 0.000 0.829 73 D CB 1.225 42.045 40.800 0.034 0.000 1.129 73 D HN 0.809 nan 8.370 nan 0.000 0.506 74 G N 3.408 112.254 108.800 0.076 0.000 2.176 74 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 74 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 74 G C -0.107 174.932 174.900 0.231 0.000 0.979 74 G CA 0.220 45.385 45.100 0.108 0.000 0.641 74 G HN 0.490 nan 8.290 nan 0.000 0.530 75 W N -0.314 120.942 121.300 -0.073 0.000 3.018 75 W HA 0.453 5.113 4.660 0.000 0.000 0.382 75 W C -0.227 176.201 176.519 -0.152 0.000 1.161 75 W CA 0.435 57.721 57.345 -0.099 0.000 1.144 75 W CB 0.984 30.397 29.460 -0.077 0.000 1.499 75 W HN 0.081 nan 8.180 nan 0.000 0.596 76 D N 0.440 120.298 120.400 -0.903 0.000 2.526 76 D HA 0.235 4.875 4.640 0.000 0.000 0.293 76 D C 0.339 176.340 176.300 -0.499 0.000 1.081 76 D CA 0.181 53.704 54.000 -0.794 0.000 0.924 76 D CB -0.420 39.558 40.800 -1.371 0.000 1.498 76 D HN 0.285 nan 8.370 nan 0.000 0.497 77 A N -0.054 122.554 122.820 -0.354 0.000 2.327 77 A HA 0.721 5.041 4.320 0.000 0.000 0.283 77 A C 0.457 178.126 177.584 0.143 0.000 1.127 77 A CA 0.288 52.359 52.037 0.058 0.000 0.810 77 A CB 0.709 19.845 19.000 0.226 0.000 1.066 77 A HN 0.519 nan 8.150 nan 0.000 0.492 78 G N 0.832 109.576 108.800 -0.093 0.000 2.556 78 G HA2 0.551 4.511 3.960 0.000 0.000 0.294 78 G HA3 0.551 4.511 3.960 0.000 0.000 0.294 78 G C -0.996 173.456 174.900 -0.747 0.000 1.516 78 G CA -0.743 44.125 45.100 -0.386 0.000 0.824 78 G HN 0.819 nan 8.290 nan 0.000 0.535 79 R N -1.213 118.545 120.500 -1.236 0.000 3.080 79 R HA 0.591 4.931 4.340 0.000 0.000 0.248 79 R C -1.248 174.338 176.300 -1.190 0.000 1.324 79 R CA -0.913 54.461 56.100 -1.211 0.000 1.036 79 R CB 1.459 31.152 30.300 -1.011 0.000 1.360 79 R HN 0.508 nan 8.270 nan 0.000 0.479 80 Y N 0.035 120.123 120.300 -0.353 0.000 2.658 80 Y HA 0.320 4.870 4.550 0.000 0.000 0.362 80 Y C -2.200 173.569 175.900 -0.217 0.000 1.017 80 Y CA -2.237 55.713 58.100 -0.250 0.000 1.134 80 Y CB 0.746 39.096 38.460 -0.183 0.000 1.144 80 Y HN 0.201 nan 8.280 nan 0.000 0.655 81 P HA 0.013 nan 4.420 nan 0.000 0.263 81 P C 0.628 177.910 177.300 -0.030 0.000 1.345 81 P CA 0.280 63.275 63.100 -0.175 0.000 1.119 81 P CB 0.379 31.931 31.700 -0.247 0.000 1.363 82 E N 3.282 123.487 120.200 0.009 0.000 2.072 82 E HA -0.205 4.145 4.350 0.000 0.000 0.190 82 E C 1.665 178.301 176.600 0.060 0.000 0.982 82 E CA 0.746 57.162 56.400 0.027 0.000 0.803 82 E CB -0.278 29.434 29.700 0.020 0.000 0.755 82 E HN 0.198 nan 8.360 nan 0.000 0.453 83 K N 0.757 121.207 120.400 0.084 0.000 2.026 83 K HA -0.123 4.197 4.320 0.000 0.000 0.208 83 K C 2.243 178.930 176.600 0.145 0.000 1.048 83 K CA 1.410 57.762 56.287 0.108 0.000 0.929 83 K CB -0.314 32.257 32.500 0.118 0.000 0.713 83 K HN 0.224 nan 8.250 nan 0.000 0.439 84 A N 0.319 123.245 122.820 0.177 0.000 1.969 84 A HA -0.085 4.235 4.320 0.000 0.000 0.218 84 A C 2.069 179.797 177.584 0.240 0.000 1.169 84 A CA 1.819 53.995 52.037 0.231 0.000 0.635 84 A CB -0.365 18.776 19.000 0.234 0.000 0.810 84 A HN 0.342 nan 8.150 nan 0.000 0.445 85 S N -0.406 115.369 115.700 0.124 0.000 2.428 85 S HA -0.061 4.409 4.470 0.000 0.000 0.230 85 S C 1.820 176.523 174.600 0.171 0.000 1.014 85 S CA 1.259 59.522 58.200 0.106 0.000 0.957 85 S CB -0.092 63.118 63.200 0.017 0.000 0.784 85 S HN 0.636 nan 8.310 nan 0.000 0.499 86 K N 1.425 121.911 120.400 0.142 0.000 2.167 86 K HA 0.162 4.482 4.320 0.000 0.000 0.203 86 K C 2.272 178.954 176.600 0.137 0.000 1.052 86 K CA 0.907 57.264 56.287 0.117 0.000 0.956 86 K CB -0.186 32.363 32.500 0.082 0.000 0.735 86 K HN 0.294 nan 8.250 nan 0.000 0.451 87 A N 0.485 123.412 122.820 0.179 0.000 2.015 87 A HA -0.084 4.236 4.320 0.000 0.000 0.219 87 A C 1.672 179.319 177.584 0.105 0.000 1.163 87 A CA 1.040 53.157 52.037 0.133 0.000 0.646 87 A CB -0.449 18.642 19.000 0.153 0.000 0.806 87 A HN 0.168 nan 8.150 nan 0.000 0.448 88 F N -0.313 119.667 119.950 0.050 0.000 2.456 88 F HA 0.107 4.634 4.527 0.000 0.000 0.298 88 F C 1.901 177.729 175.800 0.047 0.000 1.104 88 F CA 0.590 58.621 58.000 0.051 0.000 1.435 88 F CB -0.114 38.924 39.000 0.064 0.000 1.078 88 F HN 0.103 nan 8.300 nan 0.000 0.546 89 L N -0.732 120.601 121.223 0.184 0.000 2.156 89 L HA -0.161 4.179 4.340 0.000 0.000 0.208 89 L C 1.855 178.763 176.870 0.063 0.000 1.095 89 L CA 0.953 55.862 54.840 0.115 0.000 0.770 89 L CB -0.462 41.654 42.059 0.094 0.000 0.914 89 L HN -0.024 nan 8.230 nan 0.000 0.439 90 D N -0.014 120.412 120.400 0.043 0.000 2.117 90 D HA -0.170 4.470 4.640 0.000 0.000 0.198 90 D C 1.975 178.267 176.300 -0.014 0.000 0.982 90 D CA 0.910 54.917 54.000 0.012 0.000 0.828 90 D CB -0.087 40.716 40.800 0.004 0.000 0.967 90 D HN 0.068 nan 8.370 nan 0.000 0.464 91 L N 0.519 121.708 121.223 -0.056 0.000 1.970 91 L HA -0.137 4.203 4.340 0.000 0.000 0.212 91 L C 2.137 178.989 176.870 -0.031 0.000 1.071 91 L CA 1.564 56.349 54.840 -0.091 0.000 0.751 91 L CB -0.697 41.222 42.059 -0.233 0.000 0.889 91 L HN 0.029 nan 8.230 nan 0.000 0.432 92 L N -0.434 120.791 121.223 0.003 0.000 2.079 92 L HA -0.253 4.087 4.340 0.000 0.000 0.210 92 L C 2.621 179.509 176.870 0.029 0.000 1.081 92 L CA 1.811 56.671 54.840 0.033 0.000 0.752 92 L CB -0.697 41.406 42.059 0.073 0.000 0.896 92 L HN 0.485 nan 8.230 nan 0.000 0.433 93 E N 0.350 120.567 120.200 0.028 0.000 2.110 93 E HA -0.283 4.067 4.350 0.000 0.000 0.193 93 E C 1.897 178.509 176.600 0.019 0.000 0.988 93 E CA 1.580 57.996 56.400 0.027 0.000 0.804 93 E CB 0.034 29.748 29.700 0.025 0.000 0.745 93 E HN 0.442 nan 8.360 nan 0.000 0.458 94 N N -0.138 118.569 118.700 0.011 0.000 2.171 94 N HA -0.085 4.655 4.740 0.000 0.000 0.184 94 N C 1.601 177.121 175.510 0.016 0.000 1.021 94 N CA 1.521 54.576 53.050 0.008 0.000 0.854 94 N CB -0.152 38.335 38.487 -0.001 0.000 0.994 94 N HN 0.197 nan 8.380 nan 0.000 0.426 95 A N -0.225 122.603 122.820 0.014 0.000 1.968 95 A HA 0.010 4.330 4.320 0.000 0.000 0.217 95 A C 2.172 179.763 177.584 0.011 0.000 1.169 95 A CA 1.162 53.206 52.037 0.012 0.000 0.638 95 A CB -0.549 18.456 19.000 0.007 0.000 0.812 95 A HN 0.193 nan 8.150 nan 0.000 0.446 96 V N -0.369 119.558 119.914 0.022 0.000 2.871 96 V HA -0.065 4.055 4.120 0.000 0.000 0.256 96 V C 2.627 178.752 176.094 0.052 0.000 1.082 96 V CA 1.496 63.815 62.300 0.032 0.000 1.105 96 V CB -0.901 30.943 31.823 0.036 0.000 0.713 96 V HN 0.588 nan 8.190 nan 0.000 0.473 97 G N 0.512 109.339 108.800 0.046 0.000 2.394 97 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 97 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 97 G C 1.320 176.270 174.900 0.083 0.000 1.165 97 G CA 0.838 45.971 45.100 0.054 0.000 0.784 97 G HN 0.622 nan 8.290 nan 0.000 0.535 98 N N 0.993 119.737 118.700 0.073 0.000 2.270 98 N HA 0.072 4.812 4.740 0.000 0.000 0.181 98 N C 2.512 178.118 175.510 0.160 0.000 1.016 98 N CA 0.555 53.670 53.050 0.109 0.000 0.870 98 N CB -0.081 38.446 38.487 0.067 0.000 0.979 98 N HN 0.333 nan 8.380 nan 0.000 0.431 99 A N 2.089 124.974 122.820 0.109 0.000 1.851 99 A HA -0.210 4.110 4.320 0.000 0.000 0.216 99 A C 1.776 179.538 177.584 0.297 0.000 1.195 99 A CA 1.658 53.777 52.037 0.137 0.000 0.622 99 A CB -0.476 18.538 19.000 0.022 0.000 0.831 99 A HN 0.124 nan 8.150 nan 0.000 0.444 100 D N -1.177 119.341 120.400 0.196 0.000 2.087 100 D HA -0.187 4.453 4.640 0.000 0.000 0.192 100 D C 1.694 178.098 176.300 0.174 0.000 0.993 100 D CA 1.897 56.001 54.000 0.173 0.000 0.828 100 D CB -0.822 40.052 40.800 0.123 0.000 0.968 100 D HN 0.689 nan 8.370 nan 0.000 0.448 101 H N 0.634 119.755 119.070 0.084 0.000 2.550 101 H HA -0.080 4.476 4.556 0.000 0.000 0.292 101 H C 1.277 176.643 175.328 0.063 0.000 1.072 101 H CA 1.277 57.361 56.048 0.060 0.000 1.217 101 H CB 0.034 29.827 29.762 0.051 0.000 1.355 101 H HN 0.182 nan 8.280 nan 0.000 0.586 102 Q N -1.670 118.191 119.800 0.100 0.000 2.247 102 Q HA 0.205 4.545 4.340 0.000 0.000 0.211 102 Q C 1.205 177.106 176.000 -0.166 0.000 0.861 102 Q CA 0.285 56.100 55.803 0.021 0.000 0.949 102 Q CB 1.195 30.116 28.738 0.304 0.000 1.115 102 Q HN 0.628 nan 8.270 nan 0.000 0.507 103 G N 0.379 109.126 108.800 -0.089 0.000 2.194 103 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 103 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 103 G C -0.026 174.786 174.900 -0.146 0.000 0.987 103 G CA -0.261 44.739 45.100 -0.167 0.000 0.635 103 G HN 0.233 nan 8.290 nan 0.000 0.520 104 F N 0.886 120.835 119.950 -0.001 0.000 2.352 104 F HA 0.568 5.095 4.527 0.000 0.000 0.304 104 F C 0.889 176.696 175.800 0.011 0.000 1.215 104 F CA -0.323 57.680 58.000 0.004 0.000 1.121 104 F CB 0.398 39.403 39.000 0.008 0.000 1.329 104 F HN -0.054 nan 8.300 nan 0.000 0.528 105 D N 0.354 120.905 120.400 0.252 0.000 2.524 105 D HA 0.226 4.866 4.640 0.000 0.000 0.222 105 D C 1.142 177.509 176.300 0.111 0.000 1.142 105 D CA 0.024 54.105 54.000 0.136 0.000 0.973 105 D CB 0.289 41.147 40.800 0.097 0.000 1.025 105 D HN 0.569 nan 8.370 nan 0.000 0.519 106 G N 2.748 111.613 108.800 0.107 0.000 2.875 106 G HA2 -0.408 3.552 3.960 0.000 0.000 0.227 106 G HA3 -0.408 3.552 3.960 0.000 0.000 0.227 106 G C 1.219 176.141 174.900 0.036 0.000 1.259 106 G CA 1.176 46.311 45.100 0.059 0.000 0.780 106 G HN 0.593 nan 8.290 nan 0.000 0.685 107 E N 0.674 120.899 120.200 0.042 0.000 2.136 107 E HA -0.228 4.122 4.350 0.000 0.000 0.208 107 E C 2.612 179.231 176.600 0.031 0.000 1.035 107 E CA 1.087 57.509 56.400 0.036 0.000 0.838 107 E CB -0.357 29.366 29.700 0.038 0.000 0.748 107 E HN 0.462 nan 8.360 nan 0.000 0.459 108 A N 0.549 123.390 122.820 0.035 0.000 2.258 108 A HA 0.041 4.361 4.320 0.000 0.000 0.206 108 A C 0.880 178.477 177.584 0.022 0.000 1.222 108 A CA 0.196 52.252 52.037 0.031 0.000 0.822 108 A CB -0.340 18.683 19.000 0.039 0.000 0.804 108 A HN 0.116 nan 8.150 nan 0.000 0.483 109 M N 0.876 120.481 119.600 0.008 0.000 2.188 109 M HA 0.186 4.666 4.480 0.000 0.000 0.357 109 M C -0.099 176.192 176.300 -0.015 0.000 1.204 109 M CA -0.113 55.176 55.300 -0.019 0.000 1.095 109 M CB 1.336 33.892 32.600 -0.072 0.000 1.604 109 M HN 0.175 nan 8.290 nan 0.000 0.464 110 T N 3.794 118.340 114.554 -0.014 0.000 2.900 110 T HA 0.224 4.574 4.350 0.000 0.000 0.307 110 T C 0.273 174.970 174.700 -0.005 0.000 1.065 110 T CA 0.014 62.110 62.100 -0.006 0.000 1.105 110 T CB 0.278 69.144 68.868 -0.003 0.000 0.979 110 T HN 0.473 nan 8.240 nan 0.000 0.544 111 I N 3.055 123.629 120.570 0.007 0.000 2.268 111 I HA 0.156 4.326 4.170 0.000 0.000 0.290 111 I C 1.596 177.734 176.117 0.035 0.000 1.125 111 I CA -0.164 61.148 61.300 0.021 0.000 1.236 111 I CB 0.484 38.500 38.000 0.026 0.000 1.469 111 I HN 0.707 nan 8.210 nan 0.000 0.512 112 K N 4.819 125.246 120.400 0.045 0.000 2.057 112 K HA -0.104 4.216 4.320 0.000 0.000 0.207 112 K C 0.581 177.273 176.600 0.153 0.000 1.049 112 K CA 1.351 57.681 56.287 0.071 0.000 0.931 112 K CB 0.267 32.800 32.500 0.055 0.000 0.714 112 K HN 0.545 nan 8.250 nan 0.000 0.440 113 H N -1.079 118.014 119.070 0.038 0.000 2.954 113 H HA 0.347 4.903 4.556 0.000 0.000 0.361 113 H C -2.142 173.239 175.328 0.088 0.000 1.122 113 H CA -0.769 55.317 56.048 0.063 0.000 1.217 113 H CB 2.180 31.988 29.762 0.075 0.000 1.776 113 H HN -0.037 nan 8.280 nan 0.000 0.533 114 V N 4.172 123.852 119.914 -0.390 0.000 2.624 114 V HA 0.699 4.819 4.120 0.000 0.000 0.294 114 V C -1.767 174.184 176.094 -0.239 0.000 1.077 114 V CA 0.129 62.294 62.300 -0.224 0.000 0.905 114 V CB 0.916 32.747 31.823 0.013 0.000 1.025 114 V HN 0.939 nan 8.190 nan 0.000 0.440 115 A N 5.484 128.190 122.820 -0.190 0.000 2.422 115 A HA 1.012 5.332 4.320 0.000 0.000 0.302 115 A C -0.274 177.406 177.584 0.160 0.000 1.041 115 A CA -0.060 51.965 52.037 -0.019 0.000 0.708 115 A CB 1.922 20.949 19.000 0.045 0.000 1.257 115 A HN 2.071 nan 8.150 nan 0.000 0.414 116 A N 1.652 124.552 122.820 0.133 0.000 2.303 116 A HA 0.794 5.114 4.320 0.000 0.000 0.317 116 A C -0.736 176.969 177.584 0.201 0.000 1.149 116 A CA -0.333 51.878 52.037 0.289 0.000 0.822 116 A CB 0.373 19.593 19.000 0.366 0.000 1.131 116 A HN 0.955 nan 8.150 nan 0.000 0.493 117 H N 0.207 119.392 119.070 0.191 0.000 2.759 117 H HA 0.406 4.962 4.556 0.000 0.000 0.354 117 H C -0.555 174.520 175.328 -0.422 0.000 1.074 117 H CA -0.618 55.407 56.048 -0.039 0.000 1.226 117 H CB 1.576 31.306 29.762 -0.054 0.000 1.648 117 H HN 0.670 nan 8.280 nan 0.000 0.529 118 K N 2.737 122.587 120.400 -0.916 0.000 2.310 118 K HA 0.196 4.516 4.320 0.000 0.000 0.290 118 K C -0.117 176.255 176.600 -0.380 0.000 1.077 118 K CA -0.144 55.597 56.287 -0.910 0.000 0.922 118 K CB 0.347 32.100 32.500 -1.245 0.000 1.057 118 K HN 0.447 nan 8.250 nan 0.000 0.479 119 V N 3.185 122.958 119.914 -0.236 0.000 3.649 119 V HA 0.231 4.351 4.120 0.000 0.000 0.275 119 V C 0.836 176.859 176.094 -0.119 0.000 1.281 119 V CA 0.595 62.810 62.300 -0.141 0.000 1.143 119 V CB -0.442 31.319 31.823 -0.103 0.000 0.892 119 V HN 1.058 nan 8.190 nan 0.000 0.441 120 G N -0.007 108.711 108.800 -0.138 0.000 2.362 120 G HA2 0.213 4.173 3.960 0.000 0.000 0.288 120 G HA3 0.213 4.173 3.960 0.000 0.000 0.288 120 G C -1.567 173.280 174.900 -0.089 0.000 1.305 120 G CA -0.792 44.249 45.100 -0.098 0.000 0.910 120 G HN 0.161 nan 8.290 nan 0.000 0.518 121 E N -0.382 119.781 120.200 -0.061 0.000 2.293 121 E HA 0.406 4.756 4.350 0.000 0.000 0.270 121 E C -0.747 175.836 176.600 -0.029 0.000 0.879 121 E CA -0.728 55.643 56.400 -0.049 0.000 0.756 121 E CB 2.688 32.360 29.700 -0.046 0.000 1.208 121 E HN 0.536 nan 8.360 nan 0.000 0.428 122 Q N 2.968 122.757 119.800 -0.019 0.000 2.361 122 Q HA 0.088 4.428 4.340 0.000 0.000 0.250 122 Q C -0.693 175.313 176.000 0.010 0.000 1.023 122 Q CA -0.225 55.577 55.803 -0.003 0.000 0.915 122 Q CB 0.603 29.344 28.738 0.005 0.000 1.238 122 Q HN 0.423 nan 8.270 nan 0.000 0.451 123 Q N 2.043 121.851 119.800 0.014 0.000 2.311 123 Q HA 0.350 4.690 4.340 0.000 0.000 0.272 123 Q C -0.188 175.844 176.000 0.054 0.000 1.012 123 Q CA 0.206 56.026 55.803 0.029 0.000 0.891 123 Q CB 1.139 29.890 28.738 0.021 0.000 1.201 123 Q HN 0.746 nan 8.270 nan 0.000 0.391 124 G N 1.550 110.404 108.800 0.090 0.000 2.619 124 G HA2 0.634 4.594 3.960 0.000 0.000 0.296 124 G HA3 0.634 4.594 3.960 0.000 0.000 0.296 124 G C -1.438 173.556 174.900 0.157 0.000 1.334 124 G CA -0.616 44.565 45.100 0.135 0.000 0.934 124 G HN 0.361 nan 8.290 nan 0.000 0.476 125 R N -0.273 120.299 120.500 0.119 0.000 2.561 125 R HA 0.624 4.964 4.340 0.000 0.000 0.297 125 R C -0.909 175.396 176.300 0.008 0.000 0.969 125 R CA -0.917 55.233 56.100 0.084 0.000 0.879 125 R CB 1.733 32.055 30.300 0.037 0.000 1.178 125 R HN 0.464 nan 8.270 nan 0.000 0.445 126 K N 4.499 124.897 120.400 -0.002 0.000 2.394 126 K HA 0.530 4.850 4.320 0.000 0.000 0.260 126 K C -2.646 173.877 176.600 -0.129 0.000 0.967 126 K CA -2.214 53.953 56.287 -0.200 0.000 0.855 126 K CB 1.492 33.774 32.500 -0.364 0.000 1.101 126 K HN 0.277 nan 8.250 nan 0.000 0.433 127 P HA 0.131 nan 4.420 nan 0.000 0.266 127 P C -0.784 176.464 177.300 -0.087 0.000 1.195 127 P CA -0.146 62.900 63.100 -0.091 0.000 0.768 127 P CB 0.647 32.291 31.700 -0.092 0.000 0.838 128 R N 1.387 121.860 120.500 -0.046 0.000 2.905 128 R HA 0.723 5.063 4.340 0.000 0.000 0.260 128 R C -0.423 175.865 176.300 -0.021 0.000 1.086 128 R CA -1.219 54.864 56.100 -0.029 0.000 0.978 128 R CB 1.192 31.490 30.300 -0.003 0.000 1.215 128 R HN 0.463 nan 8.270 nan 0.000 0.480 129 A N 1.292 124.105 122.820 -0.012 0.000 2.466 129 A HA 0.300 4.620 4.320 0.000 0.000 0.238 129 A C 0.494 178.075 177.584 -0.005 0.000 1.074 129 A CA 0.169 52.201 52.037 -0.009 0.000 0.774 129 A CB -0.034 18.964 19.000 -0.003 0.000 1.015 129 A HN 0.790 nan 8.150 nan 0.000 0.498 130 M N -0.292 119.304 119.600 -0.005 0.000 2.879 130 M HA -0.174 4.306 4.480 0.000 0.000 0.210 130 M C 0.947 177.245 176.300 -0.004 0.000 0.550 130 M CA 1.265 56.563 55.300 -0.003 0.000 0.732 130 M CB -2.723 29.877 32.600 0.001 0.000 2.662 130 M HN 2.476 nan 8.290 nan 0.000 0.516 131 G N 0.815 109.610 108.800 -0.008 0.000 2.225 131 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 131 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 131 G C 0.173 175.069 174.900 -0.006 0.000 1.024 131 G CA 1.048 46.142 45.100 -0.009 0.000 0.784 131 G HN 0.833 nan 8.290 nan 0.000 0.507 132 R N -0.195 120.302 120.500 -0.005 0.000 2.787 132 R HA 0.840 5.180 4.340 0.000 0.000 0.271 132 R C -0.107 176.192 176.300 -0.003 0.000 0.993 132 R CA 0.025 56.125 56.100 -0.000 0.000 0.993 132 R CB 1.521 31.824 30.300 0.006 0.000 1.155 132 R HN 0.745 nan 8.270 nan 0.000 0.486 133 A N 0.989 123.811 122.820 0.004 0.000 2.430 133 A HA 0.682 5.002 4.320 0.000 0.000 0.300 133 A C -1.128 176.473 177.584 0.029 0.000 1.124 133 A CA -0.481 51.559 52.037 0.006 0.000 0.766 133 A CB 1.777 20.777 19.000 0.000 0.000 1.328 133 A HN 0.906 nan 8.150 nan 0.000 0.424 134 S N -0.408 115.323 115.700 0.051 0.000 2.671 134 S HA 0.819 5.289 4.470 0.000 0.000 0.277 134 S C 0.036 174.715 174.600 0.133 0.000 1.165 134 S CA -0.173 58.077 58.200 0.084 0.000 0.822 134 S CB 0.848 64.106 63.200 0.098 0.000 1.150 134 S HN 2.310 nan 8.310 nan 0.000 0.479 135 A N 0.675 123.571 122.820 0.128 0.000 2.536 135 A HA 0.442 4.762 4.320 0.000 0.000 0.234 135 A C -0.175 177.580 177.584 0.285 0.000 1.076 135 A CA 0.001 52.126 52.037 0.145 0.000 0.769 135 A CB -0.119 18.926 19.000 0.075 0.000 1.020 135 A HN 1.303 nan 8.150 nan 0.000 0.508 136 W N 2.816 124.115 121.300 -0.003 0.000 1.221 136 W HA 0.120 4.780 4.660 0.000 0.000 0.325 136 W C -1.345 175.172 176.519 -0.003 0.000 0.981 136 W CA -0.791 56.554 57.345 -0.001 0.000 1.010 136 W CB 0.044 29.504 29.460 0.001 0.000 1.052 136 W HN 0.867 nan 8.180 nan 0.000 0.404 137 N N 1.092 119.766 118.700 -0.043 0.000 2.491 137 N HA 0.551 5.291 4.740 0.000 0.000 0.279 137 N C -0.501 174.951 175.510 -0.096 0.000 1.236 137 N CA -0.236 52.793 53.050 -0.035 0.000 0.982 137 N CB 1.464 39.937 38.487 -0.024 0.000 1.194 137 N HN -0.089 nan 8.380 nan 0.000 0.582 138 S N 0.499 116.168 115.700 -0.052 0.000 2.521 138 S HA 0.592 5.062 4.470 0.000 0.000 0.295 138 S C -2.728 171.841 174.600 -0.052 0.000 1.098 138 S CA -1.026 57.141 58.200 -0.055 0.000 0.999 138 S CB 2.395 65.583 63.200 -0.020 0.000 1.034 138 S HN 0.338 nan 8.310 nan 0.000 0.483 139 P HA 0.413 nan 4.420 nan 0.000 0.286 139 P C -1.341 175.931 177.300 -0.046 0.000 1.261 139 P CA -0.739 62.325 63.100 -0.060 0.000 0.821 139 P CB 0.486 32.160 31.700 -0.043 0.000 1.013 140 Q N 0.802 120.559 119.800 -0.072 0.000 2.348 140 Q HA 0.492 4.832 4.340 0.000 0.000 0.265 140 Q C -0.900 175.051 176.000 -0.081 0.000 0.998 140 Q CA -0.869 54.900 55.803 -0.057 0.000 0.831 140 Q CB 1.657 30.361 28.738 -0.057 0.000 1.251 140 Q HN 0.177 nan 8.270 nan 0.000 0.456 141 V N 2.125 122.024 119.914 -0.026 0.000 2.547 141 V HA 0.356 4.476 4.120 0.000 0.000 0.299 141 V C -0.409 175.685 176.094 -0.001 0.000 1.040 141 V CA -0.663 61.639 62.300 0.002 0.000 0.913 141 V CB 1.916 33.827 31.823 0.145 0.000 0.992 141 V HN 0.682 nan 8.190 nan 0.000 0.449 142 D N 1.568 121.969 120.400 0.003 0.000 2.269 142 D HA 0.717 5.357 4.640 0.000 0.000 0.244 142 D C -1.102 175.215 176.300 0.028 0.000 0.992 142 D CA -0.030 53.956 54.000 -0.024 0.000 0.894 142 D CB 2.185 42.948 40.800 -0.062 0.000 1.248 142 D HN 0.437 nan 8.370 nan 0.000 0.468 143 V N 1.414 121.296 119.914 -0.054 0.000 2.752 143 V HA 0.349 4.469 4.120 0.000 0.000 0.302 143 V C -1.648 174.368 176.094 -0.130 0.000 1.133 143 V CA -0.669 61.600 62.300 -0.052 0.000 0.919 143 V CB 1.744 33.465 31.823 -0.170 0.000 1.026 143 V HN 0.611 nan 8.190 nan 0.000 0.429 144 E N 6.300 126.440 120.200 -0.099 0.000 2.191 144 E HA 0.689 5.039 4.350 0.000 0.000 0.278 144 E C -1.198 175.401 176.600 -0.002 0.000 0.972 144 E CA -0.917 55.407 56.400 -0.127 0.000 0.804 144 E CB 2.602 32.180 29.700 -0.204 0.000 1.110 144 E HN 0.498 nan 8.360 nan 0.000 0.394 145 L N 3.783 125.070 121.223 0.106 0.000 2.409 145 L HA 0.493 4.833 4.340 0.000 0.000 0.272 145 L C -1.578 175.394 176.870 0.170 0.000 0.980 145 L CA -0.676 54.223 54.840 0.099 0.000 0.826 145 L CB 1.608 43.686 42.059 0.032 0.000 1.268 145 L HN 0.724 nan 8.230 nan 0.000 0.407 146 I N 6.349 127.005 120.570 0.143 0.000 2.420 146 I HA 0.325 4.495 4.170 0.000 0.000 0.282 146 I C -0.520 175.611 176.117 0.023 0.000 1.019 146 I CA -0.462 60.890 61.300 0.087 0.000 1.130 146 I CB 1.319 39.398 38.000 0.131 0.000 1.262 146 I HN 0.482 nan 8.210 nan 0.000 0.454 147 L N 5.778 126.976 121.223 -0.042 0.000 2.439 147 L HA 0.484 4.824 4.340 0.000 0.000 0.261 147 L C 0.111 176.905 176.870 -0.127 0.000 1.153 147 L CA -0.092 54.700 54.840 -0.079 0.000 0.808 147 L CB 1.050 43.038 42.059 -0.119 0.000 1.126 147 L HN 0.593 nan 8.230 nan 0.000 0.460 148 E N 0.456 120.589 120.200 -0.111 0.000 2.372 148 E HA 0.225 4.575 4.350 0.000 0.000 0.279 148 E C -1.421 175.133 176.600 -0.076 0.000 0.946 148 E CA -0.710 55.625 56.400 -0.107 0.000 0.769 148 E CB 1.745 31.417 29.700 -0.046 0.000 1.230 148 E HN 0.520 nan 8.360 nan 0.000 0.442 149 E N 3.088 123.261 120.200 -0.047 0.000 2.384 149 E HA 0.136 4.486 4.350 0.000 0.000 0.266 149 E C -2.029 174.586 176.600 0.024 0.000 1.012 149 E CA -1.267 55.149 56.400 0.027 0.000 0.901 149 E CB 0.405 30.174 29.700 0.115 0.000 0.967 149 E HN 0.308 nan 8.360 nan 0.000 0.435 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.113 63.100 0.021 0.000 0.800 150 P CB 0.000 31.714 31.700 0.023 0.000 0.726