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 1k8a_1_X DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.177 176.300 -0.205 0.000 1.140 1 M CA 0.000 55.153 55.300 -0.245 0.000 0.988 1 M CB 0.000 32.498 32.600 -0.170 0.000 1.302 2 H N 1.677 120.724 119.070 -0.039 0.000 2.573 2 H HA 0.825 5.381 4.556 -0.000 0.000 0.351 2 H C -0.069 175.258 175.328 -0.001 0.000 1.163 2 H CA -0.620 55.441 56.048 0.023 0.000 1.205 2 H CB 1.981 31.800 29.762 0.096 0.000 1.605 2 H HN 0.741 nan 8.280 nan 0.000 0.525 3 A N 3.589 126.514 122.820 0.175 0.000 2.260 3 A HA 0.364 4.684 4.320 -0.000 0.000 0.308 3 A C -0.722 176.913 177.584 0.085 0.000 1.254 3 A CA -0.526 51.557 52.037 0.078 0.000 0.874 3 A CB 0.151 19.177 19.000 0.044 0.000 1.153 3 A HN 0.568 nan 8.150 nan 0.000 0.527 4 L N 3.636 124.893 121.223 0.057 0.000 2.295 4 L HA 0.590 4.930 4.340 -0.000 0.000 0.285 4 L C -1.081 175.819 176.870 0.050 0.000 1.035 4 L CA -0.635 54.244 54.840 0.064 0.000 0.806 4 L CB 1.804 43.883 42.059 0.034 0.000 1.214 4 L HN 0.457 nan 8.230 nan 0.000 0.426 5 V N 3.952 123.897 119.914 0.052 0.000 2.525 5 V HA 0.220 4.340 4.120 -0.000 0.000 0.299 5 V C -0.181 175.954 176.094 0.069 0.000 1.034 5 V CA -0.676 61.657 62.300 0.055 0.000 0.863 5 V CB 1.756 33.597 31.823 0.029 0.000 0.999 5 V HN 0.763 nan 8.190 nan 0.000 0.423 6 Q N 3.970 123.821 119.800 0.085 0.000 2.293 6 Q HA 0.398 4.738 4.340 -0.000 0.000 0.263 6 Q C -0.166 175.888 176.000 0.090 0.000 1.002 6 Q CA -0.024 55.831 55.803 0.087 0.000 0.910 6 Q CB 0.927 29.704 28.738 0.065 0.000 1.185 6 Q HN 0.816 nan 8.270 nan 0.000 0.401 7 L N 3.221 124.499 121.223 0.091 0.000 2.731 7 L HA 0.342 4.682 4.340 -0.000 0.000 0.240 7 L C 0.294 177.220 176.870 0.093 0.000 1.120 7 L CA 0.036 54.922 54.840 0.077 0.000 0.913 7 L CB 0.396 42.453 42.059 -0.003 0.000 1.213 7 L HN 0.555 nan 8.230 nan 0.000 0.515 8 R N -0.235 120.346 120.500 0.135 0.000 2.621 8 R HA 0.490 4.829 4.340 -0.000 0.000 0.292 8 R C 0.093 176.481 176.300 0.146 0.000 0.969 8 R CA -0.560 55.640 56.100 0.166 0.000 0.887 8 R CB 1.882 32.339 30.300 0.262 0.000 1.180 8 R HN -0.028 nan 8.270 nan 0.000 0.450 9 G N 0.649 109.506 108.800 0.096 0.000 2.716 9 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.251 9 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.251 9 G C 0.667 175.568 174.900 0.000 0.000 1.224 9 G CA -0.284 44.840 45.100 0.040 0.000 0.891 9 G HN 0.836 nan 8.290 nan 0.000 0.561 10 E N -1.339 118.836 120.200 -0.041 0.000 2.158 10 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 10 E C 0.748 177.304 176.600 -0.075 0.000 0.982 10 E CA 0.012 56.359 56.400 -0.087 0.000 0.823 10 E CB -0.207 29.444 29.700 -0.081 0.000 0.766 10 E HN 0.132 nan 8.360 nan 0.000 0.468 11 V N 3.348 123.240 119.914 -0.037 0.000 2.539 11 V HA -0.130 3.990 4.120 -0.000 0.000 0.300 11 V C 0.355 176.429 176.094 -0.034 0.000 1.019 11 V CA 0.734 63.016 62.300 -0.031 0.000 1.160 11 V CB -0.357 31.458 31.823 -0.012 0.000 0.901 11 V HN 0.498 nan 8.190 nan 0.000 0.481 12 N N 0.653 119.320 118.700 -0.053 0.000 2.972 12 N HA -0.201 4.539 4.740 -0.000 0.000 0.225 12 N C 0.144 175.577 175.510 -0.128 0.000 0.883 12 N CA 1.717 54.724 53.050 -0.070 0.000 1.010 12 N CB -0.838 37.628 38.487 -0.035 0.000 1.052 12 N HN 0.921 nan 8.380 nan 0.000 0.598 13 M N 0.709 120.213 119.600 -0.159 0.000 2.211 13 M HA 0.296 4.776 4.480 -0.000 0.000 0.356 13 M C 0.361 176.498 176.300 -0.271 0.000 1.216 13 M CA -0.275 54.845 55.300 -0.299 0.000 1.134 13 M CB 0.748 33.000 32.600 -0.580 0.000 1.564 13 M HN -0.030 nan 8.290 nan 0.000 0.463 14 H N 3.021 122.006 119.070 -0.141 0.000 3.134 14 H HA -0.049 4.507 4.556 -0.000 0.000 0.326 14 H C 0.841 176.092 175.328 -0.129 0.000 1.017 14 H CA 1.027 57.016 56.048 -0.098 0.000 1.359 14 H CB 0.453 30.177 29.762 -0.063 0.000 1.300 14 H HN 0.857 nan 8.280 nan 0.000 0.596 15 T N 1.693 116.285 114.554 0.064 0.000 2.737 15 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 15 T C 1.490 176.178 174.700 -0.021 0.000 1.038 15 T CA 1.429 63.526 62.100 -0.005 0.000 1.144 15 T CB -0.131 68.739 68.868 0.003 0.000 0.866 15 T HN 0.710 nan 8.240 nan 0.000 0.434 16 D N 1.353 121.749 120.400 -0.006 0.000 2.309 16 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 16 D C 1.796 178.069 176.300 -0.046 0.000 0.968 16 D CA 0.733 54.713 54.000 -0.033 0.000 0.882 16 D CB -0.575 40.197 40.800 -0.047 0.000 0.918 16 D HN 0.431 nan 8.370 nan 0.000 0.503 17 I N -0.358 120.184 120.570 -0.047 0.000 2.585 17 I HA -0.116 4.054 4.170 -0.000 0.000 0.254 17 I C 2.731 178.758 176.117 -0.150 0.000 1.129 17 I CA 0.336 61.578 61.300 -0.096 0.000 1.455 17 I CB -0.302 37.611 38.000 -0.145 0.000 1.111 17 I HN -0.016 nan 8.210 nan 0.000 0.433 18 Q N 1.071 120.776 119.800 -0.157 0.000 2.084 18 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 18 Q C 1.650 177.574 176.000 -0.126 0.000 0.978 18 Q CA 1.683 57.389 55.803 -0.163 0.000 0.844 18 Q CB 0.141 28.795 28.738 -0.140 0.000 0.898 18 Q HN 0.412 nan 8.270 nan 0.000 0.426 19 D N -0.540 119.805 120.400 -0.090 0.000 2.182 19 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 19 D C 1.755 178.006 176.300 -0.082 0.000 0.986 19 D CA 1.511 55.467 54.000 -0.073 0.000 0.847 19 D CB -0.235 40.535 40.800 -0.049 0.000 0.942 19 D HN 0.267 nan 8.370 nan 0.000 0.467 20 T N 1.207 115.712 114.554 -0.081 0.000 2.708 20 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 20 T C 2.249 176.898 174.700 -0.085 0.000 1.037 20 T CA 0.472 62.530 62.100 -0.070 0.000 1.146 20 T CB -0.261 68.572 68.868 -0.058 0.000 0.865 20 T HN 0.135 nan 8.240 nan 0.000 0.435 21 L N 0.648 121.803 121.223 -0.113 0.000 2.079 21 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 21 L C 2.732 179.471 176.870 -0.219 0.000 1.081 21 L CA 1.467 56.227 54.840 -0.134 0.000 0.752 21 L CB -0.540 41.432 42.059 -0.146 0.000 0.896 21 L HN 0.356 nan 8.230 nan 0.000 0.433 22 E N -0.272 119.768 120.200 -0.266 0.000 2.106 22 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 22 E C 2.260 178.732 176.600 -0.212 0.000 0.984 22 E CA 1.118 57.263 56.400 -0.425 0.000 0.806 22 E CB -0.064 29.495 29.700 -0.236 0.000 0.750 22 E HN 0.484 nan 8.360 nan 0.000 0.458 23 M N 0.173 119.713 119.600 -0.100 0.000 2.460 23 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 23 M C 1.332 177.631 176.300 -0.001 0.000 1.071 23 M CA 0.930 56.210 55.300 -0.033 0.000 1.096 23 M CB 0.188 32.768 32.600 -0.033 0.000 1.408 23 M HN 0.066 nan 8.290 nan 0.000 0.463 24 L N 0.452 121.660 121.223 -0.025 0.000 2.728 24 L HA 0.139 4.479 4.340 -0.000 0.000 0.235 24 L C 0.096 176.965 176.870 -0.001 0.000 1.197 24 L CA -0.268 54.587 54.840 0.025 0.000 0.992 24 L CB -0.446 41.626 42.059 0.023 0.000 1.263 24 L HN 0.395 nan 8.230 nan 0.000 0.484 25 N N 1.276 119.960 118.700 -0.026 0.000 2.741 25 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 25 N C -0.109 175.413 175.510 0.019 0.000 1.115 25 N CA 1.140 54.215 53.050 0.042 0.000 0.724 25 N CB -1.377 37.167 38.487 0.094 0.000 1.090 25 N HN 0.565 nan 8.380 nan 0.000 0.558 26 I N -2.496 117.973 120.570 -0.169 0.000 2.389 26 I HA 0.425 4.595 4.170 -0.000 0.000 0.288 26 I C 0.217 176.166 176.117 -0.280 0.000 0.999 26 I CA -0.645 60.631 61.300 -0.040 0.000 1.129 26 I CB 1.302 39.307 38.000 0.008 0.000 1.288 26 I HN -0.075 nan 8.210 nan 0.000 0.444 27 H N 4.510 123.570 119.070 -0.017 0.000 2.923 27 H HA 0.452 5.008 4.556 -0.000 0.000 0.268 27 H C -0.673 174.277 175.328 -0.629 0.000 1.148 27 H CA -0.220 55.660 56.048 -0.279 0.000 1.146 27 H CB 0.316 29.893 29.762 -0.309 0.000 1.607 27 H HN 0.575 nan 8.280 nan 0.000 0.566 28 H N -0.984 117.963 119.070 -0.205 0.000 3.008 28 H HA 0.246 4.802 4.556 -0.000 0.000 0.354 28 H C -0.408 174.739 175.328 -0.302 0.000 1.252 28 H CA -0.894 54.918 56.048 -0.393 0.000 1.117 28 H CB 1.534 30.784 29.762 -0.855 0.000 1.857 28 H HN -0.126 nan 8.280 nan 0.000 0.547 29 V N 1.972 121.863 119.914 -0.039 0.000 2.963 29 V HA -0.096 4.024 4.120 -0.000 0.000 0.306 29 V C 0.819 176.941 176.094 0.046 0.000 1.077 29 V CA 0.252 62.560 62.300 0.014 0.000 1.124 29 V CB 0.252 32.093 31.823 0.031 0.000 0.987 29 V HN 0.899 nan 8.190 nan 0.000 0.487 30 N N 0.058 118.821 118.700 0.106 0.000 2.900 30 N HA -0.198 4.542 4.740 -0.000 0.000 0.240 30 N C 0.206 175.866 175.510 0.252 0.000 0.953 30 N CA 1.291 54.432 53.050 0.151 0.000 0.950 30 N CB -1.441 37.119 38.487 0.121 0.000 1.102 30 N HN 0.904 nan 8.380 nan 0.000 0.593 31 H N -0.471 118.645 119.070 0.077 0.000 2.582 31 H HA 0.422 4.978 4.556 -0.000 0.000 0.345 31 H C 0.230 175.588 175.328 0.050 0.000 1.104 31 H CA -0.011 56.082 56.048 0.075 0.000 1.390 31 H CB 1.413 31.245 29.762 0.118 0.000 1.461 31 H HN 0.311 nan 8.280 nan 0.000 0.551 32 C N 3.438 122.800 119.300 0.103 0.000 2.563 32 C HA 0.571 5.031 4.460 -0.000 0.000 0.314 32 C C 0.001 175.004 174.990 0.021 0.000 1.199 32 C CA -0.181 58.870 59.018 0.054 0.000 1.564 32 C CB 1.356 29.116 27.740 0.032 0.000 2.173 32 C HN 0.857 nan 8.230 nan 0.000 0.485 33 T N 4.334 118.899 114.554 0.018 0.000 2.901 33 T HA 0.659 5.009 4.350 -0.000 0.000 0.293 33 T C -1.416 173.272 174.700 -0.019 0.000 1.084 33 T CA -0.495 61.603 62.100 -0.004 0.000 1.008 33 T CB 1.106 69.976 68.868 0.003 0.000 1.170 33 T HN 0.730 nan 8.240 nan 0.000 0.509 34 L N 3.184 124.380 121.223 -0.046 0.000 2.287 34 L HA 0.774 5.114 4.340 -0.000 0.000 0.287 34 L C -0.404 176.381 176.870 -0.140 0.000 1.022 34 L CA -1.124 53.675 54.840 -0.069 0.000 0.814 34 L CB 1.598 43.614 42.059 -0.071 0.000 1.217 34 L HN 0.387 nan 8.230 nan 0.000 0.420 35 V N 5.323 125.134 119.914 -0.172 0.000 2.531 35 V HA 0.582 4.702 4.120 -0.000 0.000 0.301 35 V C -2.404 173.452 176.094 -0.396 0.000 1.034 35 V CA -2.134 59.935 62.300 -0.385 0.000 0.865 35 V CB 2.462 34.054 31.823 -0.385 0.000 0.995 35 V HN 0.482 nan 8.190 nan 0.000 0.424 36 P HA 0.128 nan 4.420 nan 0.000 0.267 36 P C -0.809 176.358 177.300 -0.221 0.000 1.201 36 P CA 0.220 63.126 63.100 -0.323 0.000 0.775 36 P CB 0.326 31.873 31.700 -0.255 0.000 0.854 37 E N 1.130 121.247 120.200 -0.138 0.000 1.998 37 E HA 0.212 4.562 4.350 -0.000 0.000 0.257 37 E C -0.424 176.185 176.600 0.015 0.000 1.038 37 E CA -0.130 56.227 56.400 -0.072 0.000 0.869 37 E CB 0.152 29.758 29.700 -0.157 0.000 1.135 37 E HN 0.391 nan 8.360 nan 0.000 0.430 38 T N 0.694 115.312 114.554 0.106 0.000 2.926 38 T HA 0.120 4.470 4.350 -0.000 0.000 0.289 38 T C 0.669 175.426 174.700 0.094 0.000 1.054 38 T CA -0.842 61.327 62.100 0.115 0.000 1.015 38 T CB 1.622 70.603 68.868 0.188 0.000 1.167 38 T HN 0.189 nan 8.240 nan 0.000 0.526 39 D N 1.072 121.502 120.400 0.051 0.000 2.084 39 D HA -0.105 4.535 4.640 -0.000 0.000 0.194 39 D C 2.262 178.571 176.300 0.014 0.000 0.990 39 D CA 1.490 55.508 54.000 0.029 0.000 0.826 39 D CB -0.408 40.399 40.800 0.011 0.000 0.971 39 D HN 0.586 nan 8.370 nan 0.000 0.453 40 A N 0.264 123.073 122.820 -0.019 0.000 1.883 40 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 40 A C 2.168 179.693 177.584 -0.097 0.000 1.186 40 A CA 1.316 53.296 52.037 -0.096 0.000 0.624 40 A CB -1.226 17.663 19.000 -0.186 0.000 0.822 40 A HN 0.309 nan 8.150 nan 0.000 0.444 41 Y N -1.047 119.237 120.300 -0.027 0.000 2.373 41 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 41 Y C 2.668 178.538 175.900 -0.049 0.000 1.129 41 Y CA 1.447 59.525 58.100 -0.036 0.000 1.226 41 Y CB -0.068 38.374 38.460 -0.029 0.000 1.000 41 Y HN 0.273 nan 8.280 nan 0.000 0.549 42 R N 0.050 120.622 120.500 0.120 0.000 2.075 42 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 42 R C 2.489 178.789 176.300 0.001 0.000 1.126 42 R CA 1.322 57.451 56.100 0.047 0.000 0.963 42 R CB -0.683 29.649 30.300 0.055 0.000 0.858 42 R HN 0.400 nan 8.270 nan 0.000 0.435 43 G N 0.608 109.408 108.800 0.000 0.000 2.418 43 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 43 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 43 G C 1.428 176.312 174.900 -0.027 0.000 1.158 43 G CA 0.865 45.955 45.100 -0.016 0.000 0.771 43 G HN 0.225 nan 8.290 nan 0.000 0.545 44 M N 0.648 120.233 119.600 -0.025 0.000 2.086 44 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 44 M C 2.884 179.157 176.300 -0.046 0.000 1.067 44 M CA 1.769 57.053 55.300 -0.026 0.000 1.116 44 M CB -0.688 31.910 32.600 -0.003 0.000 1.348 44 M HN 0.235 nan 8.290 nan 0.000 0.407 45 V N -1.188 118.674 119.914 -0.087 0.000 2.490 45 V HA -0.127 3.993 4.120 -0.000 0.000 0.250 45 V C 2.348 178.317 176.094 -0.207 0.000 1.061 45 V CA 1.775 63.943 62.300 -0.221 0.000 1.064 45 V CB -1.571 29.976 31.823 -0.460 0.000 0.670 45 V HN 0.374 nan 8.190 nan 0.000 0.461 46 A N 0.453 123.197 122.820 -0.126 0.000 1.930 46 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 46 A C 2.415 180.005 177.584 0.009 0.000 1.175 46 A CA 2.052 54.061 52.037 -0.047 0.000 0.627 46 A CB -0.613 18.378 19.000 -0.015 0.000 0.815 46 A HN 0.638 nan 8.150 nan 0.000 0.443 47 K N -0.467 119.937 120.400 0.005 0.000 2.148 47 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 47 K C 1.197 177.850 176.600 0.087 0.000 1.050 47 K CA 1.297 57.606 56.287 0.036 0.000 0.942 47 K CB -0.064 32.440 32.500 0.006 0.000 0.724 47 K HN 0.234 nan 8.250 nan 0.000 0.446 48 V N 2.128 122.082 119.914 0.066 0.000 3.649 48 V HA -0.102 4.018 4.120 -0.000 0.000 0.275 48 V C 1.815 178.035 176.094 0.209 0.000 1.281 48 V CA 0.489 62.868 62.300 0.131 0.000 1.143 48 V CB -0.373 31.476 31.823 0.044 0.000 0.892 48 V HN 0.467 nan 8.190 nan 0.000 0.441 49 N N 1.618 120.402 118.700 0.141 0.000 2.182 49 N HA -0.249 4.491 4.740 -0.000 0.000 0.192 49 N C 1.068 176.660 175.510 0.137 0.000 1.007 49 N CA 1.982 55.133 53.050 0.168 0.000 0.873 49 N CB 0.014 38.586 38.487 0.142 0.000 0.998 49 N HN 0.527 nan 8.380 nan 0.000 0.436 50 D N -1.263 119.175 120.400 0.063 0.000 2.328 50 D HA 0.007 4.647 4.640 -0.000 0.000 0.221 50 D C -0.043 175.886 176.300 -0.618 0.000 1.072 50 D CA 0.242 54.070 54.000 -0.287 0.000 0.850 50 D CB 0.002 40.511 40.800 -0.485 0.000 0.922 50 D HN 0.357 nan 8.370 nan 0.000 0.516 51 F N 0.008 119.975 119.950 0.027 0.000 2.859 51 F HA 0.237 4.764 4.527 -0.000 0.000 0.324 51 F C 0.168 175.978 175.800 0.018 0.000 1.158 51 F CA -0.422 57.584 58.000 0.010 0.000 1.147 51 F CB 0.813 39.814 39.000 0.001 0.000 1.137 51 F HN -0.295 nan 8.300 nan 0.000 0.516 52 V N -0.070 119.950 119.914 0.177 0.000 3.165 52 V HA 0.909 5.029 4.120 -0.000 0.000 0.309 52 V C -1.372 174.789 176.094 0.112 0.000 1.267 52 V CA -0.990 61.398 62.300 0.146 0.000 1.067 52 V CB 2.304 34.225 31.823 0.164 0.000 1.082 52 V HN -0.006 nan 8.190 nan 0.000 0.451 53 A N 2.047 124.903 122.820 0.059 0.000 2.359 53 A HA 0.943 5.263 4.320 -0.000 0.000 0.303 53 A C -1.247 176.286 177.584 -0.086 0.000 1.066 53 A CA -0.352 51.600 52.037 -0.141 0.000 0.730 53 A CB 1.186 20.009 19.000 -0.296 0.000 1.211 53 A HN 1.521 nan 8.150 nan 0.000 0.439 54 F N 0.345 120.119 119.950 -0.294 0.000 2.662 54 F HA 0.963 5.490 4.527 -0.000 0.000 0.312 54 F C 0.055 175.710 175.800 -0.241 0.000 1.113 54 F CA -0.327 57.534 58.000 -0.233 0.000 0.951 54 F CB 1.316 40.206 39.000 -0.184 0.000 1.344 54 F HN 1.382 nan 8.300 nan 0.000 0.462 55 G N 0.548 109.315 108.800 -0.055 0.000 2.321 55 G HA2 0.338 4.298 3.960 -0.000 0.000 0.298 55 G HA3 0.338 4.298 3.960 -0.000 0.000 0.298 55 G C -2.377 172.687 174.900 0.274 0.000 1.385 55 G CA -0.971 44.097 45.100 -0.052 0.000 0.856 55 G HN 1.046 nan 8.290 nan 0.000 0.584 56 E N 1.318 121.725 120.200 0.345 0.000 2.130 56 E HA 0.506 4.856 4.350 -0.000 0.000 0.284 56 E C -2.033 174.629 176.600 0.104 0.000 1.018 56 E CA -1.844 54.693 56.400 0.229 0.000 0.817 56 E CB 1.507 31.297 29.700 0.150 0.000 1.078 56 E HN 0.265 nan 8.360 nan 0.000 0.396 57 P HA 0.056 nan 4.420 nan 0.000 0.278 57 P C -0.743 176.575 177.300 0.030 0.000 1.258 57 P CA -0.543 62.581 63.100 0.039 0.000 0.811 57 P CB 1.273 32.988 31.700 0.026 0.000 1.063 58 S N -0.135 115.582 115.700 0.028 0.000 2.610 58 S HA 0.093 4.563 4.470 -0.000 0.000 0.273 58 S C 1.425 176.042 174.600 0.028 0.000 1.274 58 S CA -0.236 57.982 58.200 0.029 0.000 1.023 58 S CB 1.081 64.298 63.200 0.028 0.000 0.962 58 S HN 0.440 nan 8.310 nan 0.000 0.523 59 Q N 1.270 121.094 119.800 0.040 0.000 2.082 59 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 59 Q C 1.757 177.778 176.000 0.034 0.000 1.002 59 Q CA 2.666 58.498 55.803 0.050 0.000 0.868 59 Q CB -0.548 28.238 28.738 0.080 0.000 0.931 59 Q HN 0.896 nan 8.270 nan 0.000 0.414 60 E N -0.883 119.335 120.200 0.029 0.000 2.023 60 E HA -0.203 4.146 4.350 -0.000 0.000 0.196 60 E C 2.113 178.721 176.600 0.014 0.000 1.003 60 E CA 1.784 58.196 56.400 0.020 0.000 0.809 60 E CB -0.418 29.293 29.700 0.018 0.000 0.755 60 E HN 0.438 nan 8.360 nan 0.000 0.449 61 T N 2.268 116.831 114.554 0.014 0.000 2.635 61 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 61 T C 1.918 176.620 174.700 0.004 0.000 1.040 61 T CA 1.298 63.404 62.100 0.010 0.000 1.156 61 T CB -0.464 68.412 68.868 0.014 0.000 0.863 61 T HN 0.025 nan 8.240 nan 0.000 0.430 62 L N 1.413 122.638 121.223 0.003 0.000 2.021 62 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 62 L C 2.326 179.189 176.870 -0.011 0.000 1.074 62 L CA 1.894 56.730 54.840 -0.007 0.000 0.760 62 L CB -0.838 41.214 42.059 -0.011 0.000 0.889 62 L HN 0.312 nan 8.230 nan 0.000 0.433 63 E N -1.444 118.755 120.200 -0.002 0.000 2.118 63 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 63 E C 1.915 178.512 176.600 -0.006 0.000 0.992 63 E CA 1.790 58.189 56.400 -0.002 0.000 0.804 63 E CB -0.138 29.568 29.700 0.010 0.000 0.741 63 E HN 0.602 nan 8.360 nan 0.000 0.458 64 T N 0.396 114.947 114.554 -0.005 0.000 2.737 64 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 64 T C 2.060 176.750 174.700 -0.018 0.000 1.038 64 T CA 1.081 63.176 62.100 -0.009 0.000 1.144 64 T CB -0.205 68.659 68.868 -0.006 0.000 0.866 64 T HN -0.015 nan 8.240 nan 0.000 0.434 65 V N 1.483 121.386 119.914 -0.017 0.000 2.358 65 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 65 V C 2.520 178.590 176.094 -0.039 0.000 1.047 65 V CA 1.343 63.628 62.300 -0.024 0.000 1.035 65 V CB -0.691 31.122 31.823 -0.018 0.000 0.658 65 V HN 0.417 nan 8.190 nan 0.000 0.452 66 L N -0.043 121.156 121.223 -0.040 0.000 1.989 66 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 66 L C 2.758 179.588 176.870 -0.067 0.000 1.071 66 L CA 1.863 56.669 54.840 -0.057 0.000 0.749 66 L CB -0.807 41.224 42.059 -0.048 0.000 0.890 66 L HN 0.389 nan 8.230 nan 0.000 0.431 67 A N -1.169 121.625 122.820 -0.045 0.000 1.883 67 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 67 A C 2.409 179.960 177.584 -0.054 0.000 1.186 67 A CA 2.556 54.569 52.037 -0.041 0.000 0.624 67 A CB -0.938 18.051 19.000 -0.019 0.000 0.822 67 A HN 0.405 nan 8.150 nan 0.000 0.444 68 T N -1.863 112.662 114.554 -0.048 0.000 2.942 68 T HA -0.009 4.341 4.350 -0.000 0.000 0.265 68 T C 1.328 175.991 174.700 -0.061 0.000 1.062 68 T CA 1.048 63.118 62.100 -0.050 0.000 1.139 68 T CB -0.128 68.715 68.868 -0.042 0.000 0.883 68 T HN 0.367 nan 8.240 nan 0.000 0.468 69 R N 0.475 120.934 120.500 -0.068 0.000 2.616 69 R HA 0.497 4.837 4.340 -0.000 0.000 0.427 69 R C -0.088 176.146 176.300 -0.110 0.000 1.030 69 R CA -0.171 55.882 56.100 -0.079 0.000 1.133 69 R CB 0.366 30.632 30.300 -0.057 0.000 1.444 69 R HN 0.301 nan 8.270 nan 0.000 0.578 70 A N 1.123 123.861 122.820 -0.136 0.000 2.286 70 A HA 0.583 4.903 4.320 -0.000 0.000 0.286 70 A C -0.234 177.206 177.584 -0.241 0.000 1.097 70 A CA -0.134 51.796 52.037 -0.179 0.000 0.821 70 A CB 0.981 19.865 19.000 -0.193 0.000 1.076 70 A HN 0.180 nan 8.150 nan 0.000 0.490 71 E N 0.590 120.635 120.200 -0.259 0.000 2.383 71 E HA 0.410 4.760 4.350 -0.000 0.000 0.275 71 E C -2.842 173.570 176.600 -0.313 0.000 0.918 71 E CA -1.896 54.334 56.400 -0.283 0.000 0.764 71 E CB 2.173 31.768 29.700 -0.175 0.000 1.252 71 E HN 0.389 nan 8.360 nan 0.000 0.449 72 P HA 0.033 nan 4.420 nan 0.000 0.274 72 P C 0.518 177.781 177.300 -0.061 0.000 1.246 72 P CA -0.422 62.574 63.100 -0.174 0.000 0.795 72 P CB 0.592 32.272 31.700 -0.033 0.000 1.006 73 L N 0.102 121.331 121.223 0.010 0.000 2.261 73 L HA -0.095 4.245 4.340 -0.000 0.000 0.216 73 L C 0.543 177.418 176.870 0.008 0.000 1.114 73 L CA 1.992 56.841 54.840 0.014 0.000 0.777 73 L CB -0.829 41.254 42.059 0.040 0.000 0.910 73 L HN 0.456 nan 8.230 nan 0.000 0.440 74 E N -2.327 117.881 120.200 0.013 0.000 2.335 74 E HA 0.522 4.872 4.350 -0.000 0.000 0.280 74 E C -0.260 176.349 176.600 0.014 0.000 0.918 74 E CA -0.095 56.312 56.400 0.012 0.000 0.765 74 E CB 1.675 31.389 29.700 0.023 0.000 1.218 74 E HN 0.048 nan 8.360 nan 0.000 0.425 75 G N 2.216 111.018 108.800 0.004 0.000 2.592 75 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.684 75 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.684 75 G C -0.156 174.735 174.900 -0.015 0.000 1.291 75 G CA -0.347 44.757 45.100 0.007 0.000 0.891 75 G HN 0.584 nan 8.290 nan 0.000 0.544 76 D N 0.388 120.786 120.400 -0.004 0.000 2.183 76 D HA 0.267 4.907 4.640 -0.000 0.000 0.205 76 D C 2.075 178.355 176.300 -0.033 0.000 0.962 76 D CA 1.426 55.415 54.000 -0.019 0.000 0.849 76 D CB -0.372 40.427 40.800 -0.001 0.000 0.978 76 D HN 1.326 nan 8.370 nan 0.000 0.488 77 A N 1.681 124.505 122.820 0.007 0.000 2.534 77 A HA -0.177 4.143 4.320 -0.000 0.000 0.264 77 A C -0.244 177.268 177.584 -0.120 0.000 0.960 77 A CA 0.606 52.657 52.037 0.023 0.000 1.000 77 A CB -0.051 19.050 19.000 0.168 0.000 0.798 77 A HN 0.019 nan 8.150 nan 0.000 0.413 78 D N 1.109 121.467 120.400 -0.069 0.000 2.304 78 D HA 0.400 5.040 4.640 -0.000 0.000 0.250 78 D C -0.046 176.111 176.300 -0.238 0.000 1.107 78 D CA -0.098 53.828 54.000 -0.124 0.000 0.885 78 D CB 1.250 42.030 40.800 -0.032 0.000 1.192 78 D HN 0.219 nan 8.370 nan 0.000 0.436 79 V N 3.583 123.292 119.914 -0.341 0.000 2.267 79 V HA 0.154 4.274 4.120 -0.000 0.000 0.254 79 V C -0.050 175.999 176.094 -0.075 0.000 1.144 79 V CA -0.462 61.588 62.300 -0.417 0.000 0.992 79 V CB -0.210 31.286 31.823 -0.546 0.000 1.199 79 V HN 0.496 nan 8.190 nan 0.000 0.493 80 D N 1.410 121.871 120.400 0.101 0.000 2.569 80 D HA 0.286 4.926 4.640 -0.000 0.000 0.266 80 D C 0.805 177.215 176.300 0.183 0.000 1.164 80 D CA -0.818 53.251 54.000 0.115 0.000 1.071 80 D CB 0.752 41.613 40.800 0.102 0.000 1.183 80 D HN 0.075 nan 8.370 nan 0.000 0.613 81 D N -0.394 120.085 120.400 0.131 0.000 2.106 81 D HA -0.229 4.411 4.640 -0.000 0.000 0.191 81 D C 1.546 177.942 176.300 0.160 0.000 0.997 81 D CA 1.500 55.579 54.000 0.132 0.000 0.834 81 D CB -0.066 40.786 40.800 0.087 0.000 0.956 81 D HN 0.730 nan 8.370 nan 0.000 0.448 82 E N -0.202 120.084 120.200 0.142 0.000 2.070 82 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 82 E C 2.155 178.850 176.600 0.158 0.000 1.004 82 E CA 1.288 57.758 56.400 0.117 0.000 0.805 82 E CB -0.313 29.444 29.700 0.095 0.000 0.744 82 E HN 0.371 nan 8.360 nan 0.000 0.451 83 W N 0.562 121.913 121.300 0.085 0.000 2.333 83 W HA -0.262 4.398 4.660 -0.000 0.000 0.316 83 W C 2.137 178.768 176.519 0.187 0.000 1.215 83 W CA 2.019 59.469 57.345 0.174 0.000 1.278 83 W CB -0.405 29.146 29.460 0.152 0.000 1.154 83 W HN -0.036 nan 8.180 nan 0.000 0.486 84 V N 1.228 121.510 119.914 0.614 0.000 2.282 84 V HA -0.368 3.752 4.120 -0.000 0.000 0.249 84 V C 2.426 178.659 176.094 0.231 0.000 1.057 84 V CA 2.363 64.958 62.300 0.492 0.000 1.032 84 V CB -1.926 30.099 31.823 0.338 0.000 0.645 84 V HN 0.377 nan 8.190 nan 0.000 0.447 85 A N -0.239 122.665 122.820 0.139 0.000 1.877 85 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 85 A C 2.096 179.645 177.584 -0.058 0.000 1.186 85 A CA 1.723 53.791 52.037 0.051 0.000 0.620 85 A CB -0.486 18.537 19.000 0.038 0.000 0.822 85 A HN 0.644 nan 8.150 nan 0.000 0.443 86 E N -1.397 118.706 120.200 -0.161 0.000 2.511 86 E HA -0.077 4.272 4.350 -0.000 0.000 0.196 86 E C 0.826 177.067 176.600 -0.598 0.000 1.066 86 E CA 0.544 56.733 56.400 -0.351 0.000 0.871 86 E CB -0.028 29.422 29.700 -0.417 0.000 0.863 86 E HN 0.714 nan 8.360 nan 0.000 0.520 87 H N -1.173 117.654 119.070 -0.406 0.000 3.400 87 H HA 0.199 4.755 4.556 -0.000 0.000 0.251 87 H C 0.587 175.778 175.328 -0.227 0.000 1.040 87 H CA 0.478 56.207 56.048 -0.532 0.000 1.175 87 H CB 1.144 30.060 29.762 -1.410 0.000 1.487 87 H HN -0.031 nan 8.280 nan 0.000 0.505 88 T N 0.238 114.826 114.554 0.056 0.000 2.870 88 T HA 0.140 4.490 4.350 -0.000 0.000 0.277 88 T C 0.720 175.466 174.700 0.075 0.000 1.000 88 T CA -0.627 61.572 62.100 0.166 0.000 0.982 88 T CB 1.547 70.637 68.868 0.369 0.000 1.249 88 T HN -0.008 nan 8.240 nan 0.000 0.589 89 D N -0.595 119.818 120.400 0.021 0.000 2.289 89 D HA 0.068 4.708 4.640 -0.000 0.000 0.207 89 D C 0.194 176.259 176.300 -0.391 0.000 0.966 89 D CA 1.019 54.857 54.000 -0.271 0.000 0.868 89 D CB 0.028 40.528 40.800 -0.501 0.000 0.943 89 D HN 0.419 nan 8.370 nan 0.000 0.514 90 Y N 1.116 121.454 120.300 0.063 0.000 2.408 90 Y HA 0.187 4.737 4.550 -0.000 0.000 0.324 90 Y C 1.545 177.477 175.900 0.053 0.000 1.302 90 Y CA -0.683 57.456 58.100 0.065 0.000 1.384 90 Y CB 0.615 39.128 38.460 0.089 0.000 1.367 90 Y HN -0.272 nan 8.280 nan 0.000 0.525 91 D N -0.643 119.879 120.400 0.203 0.000 2.392 91 D HA 0.046 4.686 4.640 -0.000 0.000 0.206 91 D C -0.392 175.984 176.300 0.125 0.000 1.046 91 D CA 0.740 54.811 54.000 0.118 0.000 0.865 91 D CB 0.280 41.124 40.800 0.074 0.000 0.969 91 D HN 0.657 nan 8.370 nan 0.000 0.509 92 D N -0.895 119.599 120.400 0.157 0.000 2.692 92 D HA 0.085 4.725 4.640 -0.000 0.000 0.290 92 D C 1.005 177.377 176.300 0.120 0.000 1.281 92 D CA -0.680 53.395 54.000 0.126 0.000 0.804 92 D CB 0.709 41.561 40.800 0.086 0.000 1.331 92 D HN -0.204 nan 8.370 nan 0.000 0.432 93 I N 0.347 120.973 120.570 0.093 0.000 2.145 93 I HA -0.320 3.850 4.170 -0.000 0.000 0.244 93 I C 2.293 178.430 176.117 0.033 0.000 1.075 93 I CA 1.723 63.058 61.300 0.058 0.000 1.332 93 I CB -0.415 37.610 38.000 0.042 0.000 1.033 93 I HN 0.334 nan 8.210 nan 0.000 0.410 94 S N 0.726 116.452 115.700 0.044 0.000 2.374 94 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 94 S C 2.111 176.750 174.600 0.064 0.000 1.037 94 S CA 1.541 59.769 58.200 0.046 0.000 1.024 94 S CB -0.841 62.383 63.200 0.040 0.000 0.861 94 S HN 0.689 nan 8.310 nan 0.000 0.456 95 G N 1.457 110.306 108.800 0.082 0.000 2.422 95 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 95 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 95 G C 1.365 176.216 174.900 -0.081 0.000 1.146 95 G CA 0.946 46.132 45.100 0.142 0.000 0.769 95 G HN 0.405 nan 8.290 nan 0.000 0.547 96 L N 1.490 122.565 121.223 -0.245 0.000 1.988 96 L HA 0.204 4.544 4.340 -0.000 0.000 0.207 96 L C 3.111 179.781 176.870 -0.334 0.000 1.071 96 L CA 2.189 56.685 54.840 -0.573 0.000 0.744 96 L CB -1.193 40.722 42.059 -0.240 0.000 0.893 96 L HN 0.249 nan 8.230 nan 0.000 0.433 97 A N -0.537 122.204 122.820 -0.132 0.000 1.869 97 A HA -0.352 3.968 4.320 -0.000 0.000 0.218 97 A C 2.339 179.899 177.584 -0.040 0.000 1.203 97 A CA 2.380 54.377 52.037 -0.066 0.000 0.638 97 A CB -1.537 17.460 19.000 -0.006 0.000 0.831 97 A HN 0.576 nan 8.150 nan 0.000 0.450 98 F N 1.001 120.890 119.950 -0.102 0.000 2.087 98 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 98 F C 2.555 178.312 175.800 -0.072 0.000 1.100 98 F CA 1.615 59.579 58.000 -0.060 0.000 1.226 98 F CB -0.659 38.331 39.000 -0.018 0.000 0.983 98 F HN 0.267 nan 8.300 nan 0.000 0.479 99 A N 0.535 123.280 122.820 -0.126 0.000 1.908 99 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 99 A C 2.348 179.794 177.584 -0.231 0.000 1.181 99 A CA 1.915 53.840 52.037 -0.187 0.000 0.627 99 A CB -1.183 17.683 19.000 -0.222 0.000 0.818 99 A HN 0.530 nan 8.150 nan 0.000 0.445 100 L N -0.902 120.187 121.223 -0.223 0.000 1.994 100 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 100 L C 2.650 179.408 176.870 -0.187 0.000 1.071 100 L CA 1.240 55.978 54.840 -0.169 0.000 0.745 100 L CB -0.638 41.337 42.059 -0.139 0.000 0.892 100 L HN 0.373 nan 8.230 nan 0.000 0.431 101 L N -0.130 120.966 121.223 -0.211 0.000 1.990 101 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 101 L C 2.611 179.316 176.870 -0.275 0.000 1.072 101 L CA 1.823 56.535 54.840 -0.213 0.000 0.755 101 L CB -0.580 41.369 42.059 -0.184 0.000 0.889 101 L HN 0.406 nan 8.230 nan 0.000 0.432 102 S N -0.849 114.588 115.700 -0.438 0.000 2.660 102 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 102 S C 0.463 174.927 174.600 -0.228 0.000 0.966 102 S CA 0.043 58.006 58.200 -0.396 0.000 0.940 102 S CB -0.619 62.194 63.200 -0.646 0.000 0.773 102 S HN 0.535 nan 8.310 nan 0.000 0.535 103 E N -0.044 120.041 120.200 -0.192 0.000 2.228 103 E HA -0.250 4.100 4.350 -0.000 0.000 0.213 103 E C 0.337 176.893 176.600 -0.073 0.000 1.282 103 E CA 0.680 57.007 56.400 -0.122 0.000 0.707 103 E CB -1.401 28.234 29.700 -0.109 0.000 1.150 103 E HN 0.592 nan 8.360 nan 0.000 0.362 104 E N -0.134 120.030 120.200 -0.059 0.000 2.364 104 E HA 0.099 4.449 4.350 -0.000 0.000 0.196 104 E C 0.533 177.164 176.600 0.053 0.000 0.990 104 E CA 1.243 57.649 56.400 0.010 0.000 0.886 104 E CB 0.841 30.570 29.700 0.048 0.000 0.866 104 E HN 0.297 nan 8.360 nan 0.000 0.493 105 T N -1.892 112.686 114.554 0.041 0.000 2.645 105 T HA 0.584 4.934 4.350 -0.000 0.000 0.300 105 T C -1.442 173.269 174.700 0.020 0.000 1.210 105 T CA -0.070 62.071 62.100 0.069 0.000 1.034 105 T CB 1.024 69.990 68.868 0.163 0.000 1.537 105 T HN 0.091 nan 8.240 nan 0.000 0.492 106 T N -0.146 114.429 114.554 0.036 0.000 2.868 106 T HA 0.505 4.855 4.350 -0.000 0.000 0.306 106 T C 1.353 176.069 174.700 0.027 0.000 1.224 106 T CA -0.839 61.267 62.100 0.009 0.000 1.012 106 T CB 0.893 69.769 68.868 0.013 0.000 1.221 106 T HN 0.461 nan 8.240 nan 0.000 0.499 107 L N 0.285 121.510 121.223 0.004 0.000 2.089 107 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 107 L C 3.115 180.010 176.870 0.042 0.000 1.079 107 L CA 1.525 56.372 54.840 0.012 0.000 0.758 107 L CB -0.571 41.478 42.059 -0.016 0.000 0.891 107 L HN 0.679 nan 8.230 nan 0.000 0.433 108 R N -0.036 120.490 120.500 0.043 0.000 2.061 108 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 108 R C 2.138 178.483 176.300 0.074 0.000 1.140 108 R CA 1.376 57.509 56.100 0.055 0.000 0.940 108 R CB -0.437 29.893 30.300 0.051 0.000 0.839 108 R HN 0.417 nan 8.270 nan 0.000 0.429 109 E N 0.645 120.890 120.200 0.075 0.000 2.253 109 E HA -0.222 4.128 4.350 -0.000 0.000 0.202 109 E C 1.235 177.905 176.600 0.116 0.000 1.014 109 E CA 1.048 57.500 56.400 0.087 0.000 0.823 109 E CB 0.036 29.789 29.700 0.088 0.000 0.736 109 E HN 0.300 nan 8.360 nan 0.000 0.478 110 Q N -0.811 119.074 119.800 0.140 0.000 2.201 110 Q HA 0.148 4.488 4.340 -0.000 0.000 0.217 110 Q C 0.823 176.960 176.000 0.229 0.000 0.860 110 Q CA 0.467 56.389 55.803 0.199 0.000 0.984 110 Q CB 0.940 29.823 28.738 0.241 0.000 1.095 110 Q HN 0.378 nan 8.270 nan 0.000 0.477 111 G N 0.973 109.872 108.800 0.166 0.000 2.179 111 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 111 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 111 G C -0.080 174.924 174.900 0.173 0.000 1.010 111 G CA 0.229 45.431 45.100 0.171 0.000 0.736 111 G HN 0.326 nan 8.290 nan 0.000 0.513 112 L N 0.248 121.533 121.223 0.103 0.000 2.334 112 L HA 0.634 4.974 4.340 -0.000 0.000 0.273 112 L C 1.115 177.976 176.870 -0.015 0.000 1.013 112 L CA -0.780 54.058 54.840 -0.003 0.000 0.816 112 L CB 1.877 43.903 42.059 -0.054 0.000 1.278 112 L HN 0.209 nan 8.230 nan 0.000 0.431 113 S N 2.049 117.718 115.700 -0.051 0.000 2.549 113 S HA 0.117 4.587 4.470 -0.000 0.000 0.286 113 S C -1.626 172.957 174.600 -0.029 0.000 1.314 113 S CA -0.910 57.269 58.200 -0.034 0.000 1.062 113 S CB 0.732 63.899 63.200 -0.055 0.000 0.865 113 S HN 0.396 nan 8.310 nan 0.000 0.498 114 P HA 0.062 nan 4.420 nan 0.000 0.231 114 P C -0.224 177.071 177.300 -0.007 0.000 1.158 114 P CA 0.764 63.867 63.100 0.005 0.000 0.763 114 P CB -0.052 31.669 31.700 0.035 0.000 0.805 115 T N 0.526 115.066 114.554 -0.024 0.000 2.807 115 T HA 0.468 4.818 4.350 -0.000 0.000 0.279 115 T C -0.178 174.453 174.700 -0.116 0.000 0.993 115 T CA -0.538 61.531 62.100 -0.053 0.000 0.970 115 T CB 1.245 70.094 68.868 -0.032 0.000 0.950 115 T HN -0.163 nan 8.240 nan 0.000 0.441 116 L N 3.702 124.861 121.223 -0.107 0.000 2.314 116 L HA 0.408 4.748 4.340 -0.000 0.000 0.275 116 L C 0.664 177.447 176.870 -0.145 0.000 1.068 116 L CA -0.673 54.100 54.840 -0.110 0.000 0.894 116 L CB 0.130 42.151 42.059 -0.063 0.000 1.275 116 L HN 0.422 nan 8.230 nan 0.000 0.432 117 R N 3.827 124.174 120.500 -0.256 0.000 2.488 117 R HA 0.246 4.586 4.340 -0.000 0.000 0.306 117 R C -0.167 176.103 176.300 -0.051 0.000 1.271 117 R CA -0.107 55.804 56.100 -0.316 0.000 1.022 117 R CB -0.133 29.927 30.300 -0.399 0.000 1.054 117 R HN 0.541 nan 8.270 nan 0.000 0.500 118 L N 1.180 122.424 121.223 0.036 0.000 2.475 118 L HA 0.195 4.535 4.340 -0.000 0.000 0.250 118 L C 0.862 177.813 176.870 0.134 0.000 1.224 118 L CA -0.449 54.438 54.840 0.079 0.000 0.821 118 L CB 0.066 42.175 42.059 0.083 0.000 1.141 118 L HN 0.516 nan 8.230 nan 0.000 0.494 119 H N -0.109 118.975 119.070 0.024 0.000 2.508 119 H HA 0.356 4.912 4.556 -0.000 0.000 0.344 119 H C -2.448 172.896 175.328 0.027 0.000 1.192 119 H CA -1.717 54.343 56.048 0.021 0.000 1.290 119 H CB 1.741 31.506 29.762 0.006 0.000 1.571 119 H HN 0.229 nan 8.280 nan 0.000 0.555 120 P HA 0.061 nan 4.420 nan 0.000 0.269 120 P C -2.604 174.738 177.300 0.069 0.000 1.209 120 P CA -1.022 61.995 63.100 -0.138 0.000 0.776 120 P CB 0.266 31.788 31.700 -0.296 0.000 0.876 121 P HA 0.001 nan 4.420 nan 0.000 0.265 121 P C -0.413 176.926 177.300 0.066 0.000 1.222 121 P CA 0.237 63.384 63.100 0.080 0.000 0.767 121 P CB 0.414 32.155 31.700 0.068 0.000 0.801 122 R N 2.887 123.448 120.500 0.101 0.000 2.484 122 R HA 0.257 4.597 4.340 -0.000 0.000 0.293 122 R C 1.408 177.730 176.300 0.036 0.000 1.023 122 R CA 0.475 56.617 56.100 0.070 0.000 1.037 122 R CB -0.795 29.534 30.300 0.048 0.000 0.951 122 R HN 0.820 nan 8.270 nan 0.000 0.418 123 G N 1.195 110.007 108.800 0.020 0.000 2.195 123 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.246 123 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.246 123 G C 0.524 175.422 174.900 -0.005 0.000 0.984 123 G CA 0.103 45.209 45.100 0.010 0.000 0.633 123 G HN 1.261 nan 8.290 nan 0.000 0.525 124 G N -0.217 108.565 108.800 -0.030 0.000 2.764 124 G HA2 0.255 4.215 3.960 -0.000 0.000 0.686 124 G HA3 0.255 4.215 3.960 -0.000 0.000 0.686 124 G C -0.048 174.845 174.900 -0.012 0.000 1.258 124 G CA 0.506 45.547 45.100 -0.097 0.000 0.846 124 G HN 2.086 nan 8.290 nan 0.000 0.596 125 H N -0.084 119.005 119.070 0.033 0.000 2.490 125 H HA 0.517 5.073 4.556 -0.000 0.000 0.354 125 H C 0.284 175.632 175.328 0.034 0.000 1.365 125 H CA -0.180 55.892 56.048 0.040 0.000 1.413 125 H CB 1.247 31.038 29.762 0.047 0.000 1.631 125 H HN 0.337 nan 8.280 nan 0.000 0.607 126 D N -0.183 120.363 120.400 0.244 0.000 2.378 126 D HA 0.149 4.789 4.640 -0.000 0.000 0.227 126 D C 0.781 177.153 176.300 0.120 0.000 1.012 126 D CA 1.287 55.366 54.000 0.132 0.000 0.905 126 D CB -0.012 40.816 40.800 0.047 0.000 0.895 126 D HN 0.811 nan 8.370 nan 0.000 0.532 127 G N -0.021 108.864 108.800 0.142 0.000 2.841 127 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.684 127 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.684 127 G C 0.026 174.857 174.900 -0.116 0.000 1.273 127 G CA -0.381 44.762 45.100 0.072 0.000 0.811 127 G HN 0.212 nan 8.290 nan 0.000 0.631 128 V N -1.661 118.192 119.914 -0.102 0.000 3.039 128 V HA 0.535 4.655 4.120 -0.000 0.000 0.369 128 V C 1.104 177.101 176.094 -0.162 0.000 1.344 128 V CA 0.446 62.654 62.300 -0.154 0.000 1.270 128 V CB 0.046 31.803 31.823 -0.109 0.000 1.284 128 V HN 0.668 nan 8.190 nan 0.000 0.518 129 K N -0.421 119.855 120.400 -0.205 0.000 2.412 129 K HA 0.361 4.681 4.320 -0.000 0.000 0.202 129 K C -0.221 175.968 176.600 -0.685 0.000 1.102 129 K CA -0.080 55.959 56.287 -0.413 0.000 1.027 129 K CB 0.619 32.852 32.500 -0.443 0.000 0.931 129 K HN 0.589 nan 8.250 nan 0.000 0.557 130 H N 0.126 119.151 119.070 -0.075 0.000 2.961 130 H HA 0.278 4.834 4.556 -0.000 0.000 0.371 130 H C -2.699 172.579 175.328 -0.083 0.000 1.190 130 H CA -1.983 54.022 56.048 -0.072 0.000 1.138 130 H CB 2.103 31.831 29.762 -0.056 0.000 1.816 130 H HN -0.119 nan 8.280 nan 0.000 0.551 131 P HA 0.054 nan 4.420 nan 0.000 0.279 131 P C 0.949 178.215 177.300 -0.057 0.000 1.282 131 P CA -0.407 62.680 63.100 -0.021 0.000 0.788 131 P CB 1.588 33.275 31.700 -0.022 0.000 1.139 132 V N 0.942 120.774 119.914 -0.136 0.000 2.287 132 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 132 V C 2.446 178.454 176.094 -0.143 0.000 1.053 132 V CA 2.080 64.250 62.300 -0.216 0.000 1.027 132 V CB -1.340 30.252 31.823 -0.385 0.000 0.646 132 V HN 0.602 nan 8.190 nan 0.000 0.447 133 K N -0.362 119.971 120.400 -0.112 0.000 2.442 133 K HA -0.175 4.145 4.320 -0.000 0.000 0.199 133 K C 1.511 178.068 176.600 -0.071 0.000 1.044 133 K CA 1.167 57.405 56.287 -0.082 0.000 0.941 133 K CB -0.101 32.363 32.500 -0.060 0.000 0.759 133 K HN 0.578 nan 8.250 nan 0.000 0.472 134 E N -1.093 119.066 120.200 -0.068 0.000 2.583 134 E HA 0.074 4.424 4.350 -0.000 0.000 0.213 134 E C 0.457 176.995 176.600 -0.103 0.000 0.989 134 E CA 0.103 56.452 56.400 -0.084 0.000 0.991 134 E CB 1.110 30.772 29.700 -0.062 0.000 1.040 134 E HN 0.398 nan 8.360 nan 0.000 0.481 135 G N 0.935 109.687 108.800 -0.081 0.000 2.175 135 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 135 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 135 G C 0.533 175.415 174.900 -0.032 0.000 0.982 135 G CA -0.138 44.922 45.100 -0.068 0.000 0.641 135 G HN 0.456 nan 8.290 nan 0.000 0.527 136 G N -1.192 107.602 108.800 -0.009 0.000 2.531 136 G HA2 0.517 4.477 3.960 -0.000 0.000 0.281 136 G HA3 0.517 4.477 3.960 -0.000 0.000 0.281 136 G C 0.444 175.316 174.900 -0.046 0.000 1.382 136 G CA 0.606 45.718 45.100 0.020 0.000 1.045 136 G HN 0.436 nan 8.290 nan 0.000 0.533 137 Q N -1.509 118.255 119.800 -0.059 0.000 2.171 137 Q HA 0.342 4.682 4.340 -0.000 0.000 0.218 137 Q C 0.144 176.190 176.000 0.076 0.000 0.822 137 Q CA -0.081 55.709 55.803 -0.022 0.000 0.987 137 Q CB 0.040 28.706 28.738 -0.120 0.000 1.144 137 Q HN 0.398 nan 8.270 nan 0.000 0.494 138 L N -0.148 121.079 121.223 0.007 0.000 2.357 138 L HA 0.775 5.115 4.340 -0.000 0.000 0.273 138 L C 0.776 177.677 176.870 0.053 0.000 1.080 138 L CA -0.103 54.753 54.840 0.026 0.000 0.803 138 L CB 1.231 43.256 42.059 -0.057 0.000 1.174 138 L HN 0.274 nan 8.230 nan 0.000 0.443 139 G N 1.654 110.504 108.800 0.083 0.000 2.582 139 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.222 139 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.222 139 G C -0.792 173.913 174.900 -0.325 0.000 1.311 139 G CA -0.585 44.530 45.100 0.026 0.000 0.915 139 G HN 0.739 nan 8.290 nan 0.000 0.528 140 K N 0.339 120.318 120.400 -0.702 0.000 2.382 140 K HA 0.434 4.754 4.320 -0.000 0.000 0.275 140 K C 0.327 176.707 176.600 -0.366 0.000 1.009 140 K CA -0.015 55.547 56.287 -1.207 0.000 0.970 140 K CB 0.073 32.161 32.500 -0.687 0.000 0.934 140 K HN 0.626 nan 8.250 nan 0.000 0.479 141 H N 1.048 119.776 119.070 -0.570 0.000 2.812 141 H HA 0.171 4.727 4.556 -0.000 0.000 0.355 141 H C -0.804 174.417 175.328 -0.179 0.000 1.207 141 H CA -1.200 54.677 56.048 -0.285 0.000 1.217 141 H CB 1.627 31.261 29.762 -0.213 0.000 1.874 141 H HN 0.624 nan 8.280 nan 0.000 0.581 142 D N -0.063 120.346 120.400 0.014 0.000 2.329 142 D HA 0.049 4.689 4.640 -0.000 0.000 0.246 142 D C 0.816 177.139 176.300 0.039 0.000 1.111 142 D CA 0.023 54.027 54.000 0.006 0.000 0.941 142 D CB 1.640 42.431 40.800 -0.014 0.000 1.169 142 D HN 0.453 nan 8.370 nan 0.000 0.441 143 T N 0.809 115.386 114.554 0.038 0.000 2.833 143 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 143 T C 1.568 176.291 174.700 0.038 0.000 1.054 143 T CA 1.327 63.454 62.100 0.045 0.000 1.135 143 T CB 0.022 68.915 68.868 0.042 0.000 0.869 143 T HN 0.518 nan 8.240 nan 0.000 0.466 144 E N 0.334 120.552 120.200 0.029 0.000 2.158 144 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 144 E C 2.392 179.012 176.600 0.034 0.000 0.982 144 E CA 0.903 57.318 56.400 0.025 0.000 0.823 144 E CB -0.357 29.352 29.700 0.014 0.000 0.766 144 E HN 0.486 nan 8.360 nan 0.000 0.468 145 G N 1.511 110.335 108.800 0.040 0.000 2.394 145 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.214 145 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.214 145 G C 1.571 176.565 174.900 0.156 0.000 1.176 145 G CA 0.388 45.531 45.100 0.073 0.000 0.786 145 G HN 0.213 nan 8.290 nan 0.000 0.533 146 I N 1.582 122.223 120.570 0.117 0.000 2.252 146 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 146 I C 2.223 178.361 176.117 0.034 0.000 1.102 146 I CA 1.274 62.597 61.300 0.040 0.000 1.385 146 I CB -0.719 37.281 38.000 -0.001 0.000 1.064 146 I HN 0.092 nan 8.210 nan 0.000 0.414 147 D N 0.988 121.411 120.400 0.038 0.000 2.116 147 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 147 D C 1.831 178.152 176.300 0.034 0.000 0.998 147 D CA 1.298 55.316 54.000 0.030 0.000 0.836 147 D CB -0.241 40.576 40.800 0.028 0.000 0.951 147 D HN 0.330 nan 8.370 nan 0.000 0.449 148 D N -0.097 120.329 120.400 0.044 0.000 2.104 148 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 148 D C 2.184 178.516 176.300 0.053 0.000 0.994 148 D CA 0.505 54.532 54.000 0.045 0.000 0.830 148 D CB -0.376 40.453 40.800 0.049 0.000 0.959 148 D HN 0.136 nan 8.370 nan 0.000 0.452 149 L N 1.072 122.335 121.223 0.067 0.000 1.976 149 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 149 L C 2.422 179.321 176.870 0.049 0.000 1.071 149 L CA 1.413 56.294 54.840 0.068 0.000 0.746 149 L CB -0.802 41.290 42.059 0.055 0.000 0.890 149 L HN 0.008 nan 8.230 nan 0.000 0.432 150 L N -0.733 120.508 121.223 0.029 0.000 2.013 150 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 150 L C 2.548 179.434 176.870 0.026 0.000 1.073 150 L CA 1.827 56.681 54.840 0.023 0.000 0.753 150 L CB -0.666 41.400 42.059 0.012 0.000 0.890 150 L HN 0.388 nan 8.230 nan 0.000 0.432 151 E N -0.176 120.038 120.200 0.024 0.000 2.110 151 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 151 E C 2.195 178.808 176.600 0.021 0.000 0.988 151 E CA 1.059 57.470 56.400 0.018 0.000 0.804 151 E CB -0.108 29.602 29.700 0.016 0.000 0.745 151 E HN 0.493 nan 8.360 nan 0.000 0.458 152 A N 0.196 123.037 122.820 0.036 0.000 2.119 152 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 152 A C 1.790 179.413 177.584 0.066 0.000 1.153 152 A CA 0.876 52.941 52.037 0.046 0.000 0.692 152 A CB -0.063 18.972 19.000 0.058 0.000 0.799 152 A HN 0.159 nan 8.150 nan 0.000 0.458 153 M N -0.220 119.420 119.600 0.068 0.000 2.405 153 M HA 0.133 4.612 4.480 -0.000 0.000 0.292 153 M C 1.003 177.343 176.300 0.067 0.000 1.111 153 M CA -0.270 55.092 55.300 0.102 0.000 0.979 153 M CB 0.128 32.788 32.600 0.100 0.000 1.426 153 M HN 0.422 nan 8.290 nan 0.000 0.509 154 R N 0.000 120.510 120.500 0.016 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 154 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535