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 1yi2_1_W 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 0.000 176.210 176.300 -0.150 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.213 0.000 0.988 1 M CB 0.000 32.513 32.600 -0.145 0.000 1.302 2 H N 1.683 120.732 119.070 -0.034 0.000 2.573 2 H HA 0.832 5.388 4.556 -0.000 0.000 0.351 2 H C -0.115 175.210 175.328 -0.004 0.000 1.163 2 H CA -0.727 55.335 56.048 0.023 0.000 1.205 2 H CB 2.026 31.857 29.762 0.115 0.000 1.605 2 H HN 0.749 nan 8.280 nan 0.000 0.525 3 A N 3.587 126.504 122.820 0.161 0.000 2.252 3 A HA 0.334 4.654 4.320 -0.000 0.000 0.309 3 A C -0.687 176.942 177.584 0.076 0.000 1.285 3 A CA -0.516 51.560 52.037 0.065 0.000 0.900 3 A CB 0.072 19.087 19.000 0.026 0.000 1.157 3 A HN 0.568 nan 8.150 nan 0.000 0.536 4 L N 4.052 125.307 121.223 0.054 0.000 2.272 4 L HA 0.494 4.834 4.340 -0.000 0.000 0.289 4 L C -1.043 175.855 176.870 0.046 0.000 1.032 4 L CA -0.550 54.328 54.840 0.062 0.000 0.810 4 L CB 1.577 43.649 42.059 0.023 0.000 1.205 4 L HN 0.451 nan 8.230 nan 0.000 0.422 5 V N 4.257 124.201 119.914 0.049 0.000 2.444 5 V HA 0.230 4.350 4.120 -0.000 0.000 0.294 5 V C -0.058 176.078 176.094 0.071 0.000 1.022 5 V CA -0.675 61.657 62.300 0.054 0.000 0.850 5 V CB 1.796 33.637 31.823 0.030 0.000 0.992 5 V HN 0.748 nan 8.190 nan 0.000 0.426 6 Q N 4.037 123.888 119.800 0.085 0.000 2.296 6 Q HA 0.408 4.748 4.340 -0.000 0.000 0.262 6 Q C -0.204 175.853 176.000 0.095 0.000 0.981 6 Q CA -0.002 55.854 55.803 0.088 0.000 0.905 6 Q CB 0.931 29.707 28.738 0.065 0.000 1.186 6 Q HN 0.806 nan 8.270 nan 0.000 0.399 7 L N 3.131 124.414 121.223 0.100 0.000 2.817 7 L HA 0.363 4.703 4.340 -0.000 0.000 0.248 7 L C 0.241 177.177 176.870 0.110 0.000 1.133 7 L CA -0.044 54.854 54.840 0.096 0.000 0.935 7 L CB 0.435 42.508 42.059 0.023 0.000 1.266 7 L HN 0.563 nan 8.230 nan 0.000 0.535 8 R N 0.052 120.637 120.500 0.141 0.000 2.534 8 R HA 0.488 4.828 4.340 -0.000 0.000 0.301 8 R C 0.102 176.490 176.300 0.146 0.000 0.961 8 R CA -0.549 55.655 56.100 0.173 0.000 0.871 8 R CB 1.926 32.395 30.300 0.281 0.000 1.170 8 R HN -0.020 nan 8.270 nan 0.000 0.446 9 G N 0.794 109.652 108.800 0.097 0.000 2.699 9 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.246 9 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.246 9 G C 0.766 175.663 174.900 -0.005 0.000 1.219 9 G CA -0.306 44.818 45.100 0.040 0.000 0.866 9 G HN 0.843 nan 8.290 nan 0.000 0.572 10 E N -0.918 119.256 120.200 -0.043 0.000 2.106 10 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 10 E C 0.816 177.366 176.600 -0.084 0.000 0.984 10 E CA 0.235 56.579 56.400 -0.094 0.000 0.806 10 E CB -0.307 29.346 29.700 -0.079 0.000 0.750 10 E HN 0.135 nan 8.360 nan 0.000 0.458 11 V N 3.435 123.324 119.914 -0.042 0.000 2.583 11 V HA -0.158 3.962 4.120 -0.000 0.000 0.302 11 V C 0.293 176.363 176.094 -0.040 0.000 1.033 11 V CA 1.005 63.284 62.300 -0.034 0.000 1.194 11 V CB -0.505 31.310 31.823 -0.014 0.000 0.879 11 V HN 0.524 nan 8.190 nan 0.000 0.482 12 N N 0.809 119.473 118.700 -0.061 0.000 2.965 12 N HA -0.196 4.544 4.740 -0.000 0.000 0.232 12 N C 0.099 175.523 175.510 -0.143 0.000 0.913 12 N CA 1.642 54.645 53.050 -0.078 0.000 0.981 12 N CB -0.845 37.619 38.487 -0.038 0.000 1.077 12 N HN 0.908 nan 8.380 nan 0.000 0.589 13 M N 0.854 120.343 119.600 -0.185 0.000 2.249 13 M HA 0.282 4.762 4.480 -0.000 0.000 0.351 13 M C 0.256 176.381 176.300 -0.291 0.000 1.180 13 M CA -0.284 54.809 55.300 -0.345 0.000 1.127 13 M CB 0.778 32.976 32.600 -0.670 0.000 1.546 13 M HN -0.024 nan 8.290 nan 0.000 0.461 14 H N 3.233 122.208 119.070 -0.158 0.000 3.115 14 H HA -0.038 4.518 4.556 -0.000 0.000 0.324 14 H C 0.818 176.067 175.328 -0.131 0.000 1.007 14 H CA 0.905 56.893 56.048 -0.100 0.000 1.385 14 H CB 0.497 30.227 29.762 -0.053 0.000 1.351 14 H HN 0.854 nan 8.280 nan 0.000 0.592 15 T N 1.927 116.508 114.554 0.045 0.000 2.833 15 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 15 T C 1.475 176.162 174.700 -0.023 0.000 1.054 15 T CA 1.468 63.559 62.100 -0.014 0.000 1.135 15 T CB -0.057 68.809 68.868 -0.004 0.000 0.869 15 T HN 0.692 nan 8.240 nan 0.000 0.466 16 D N 1.149 121.548 120.400 -0.002 0.000 2.264 16 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 16 D C 1.829 178.107 176.300 -0.038 0.000 0.966 16 D CA 0.632 54.616 54.000 -0.026 0.000 0.864 16 D CB -0.556 40.222 40.800 -0.037 0.000 0.933 16 D HN 0.411 nan 8.370 nan 0.000 0.499 17 I N -0.216 120.330 120.570 -0.040 0.000 2.480 17 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 17 I C 2.712 178.745 176.117 -0.139 0.000 1.124 17 I CA 0.443 61.695 61.300 -0.080 0.000 1.444 17 I CB -0.271 37.655 38.000 -0.122 0.000 1.098 17 I HN 0.002 nan 8.210 nan 0.000 0.428 18 Q N 0.965 120.670 119.800 -0.159 0.000 2.119 18 Q HA -0.226 4.114 4.340 -0.000 0.000 0.201 18 Q C 1.533 177.455 176.000 -0.131 0.000 0.972 18 Q CA 1.599 57.301 55.803 -0.168 0.000 0.847 18 Q CB 0.162 28.809 28.738 -0.153 0.000 0.903 18 Q HN 0.413 nan 8.270 nan 0.000 0.433 19 D N -0.657 119.687 120.400 -0.093 0.000 2.219 19 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 19 D C 1.652 177.905 176.300 -0.078 0.000 0.970 19 D CA 1.314 55.269 54.000 -0.075 0.000 0.851 19 D CB -0.100 40.671 40.800 -0.049 0.000 0.943 19 D HN 0.259 nan 8.370 nan 0.000 0.488 20 T N 1.074 115.583 114.554 -0.075 0.000 2.770 20 T HA -0.017 4.333 4.350 -0.000 0.000 0.263 20 T C 2.242 176.895 174.700 -0.077 0.000 1.039 20 T CA 0.348 62.413 62.100 -0.059 0.000 1.142 20 T CB -0.259 68.583 68.868 -0.044 0.000 0.868 20 T HN 0.119 nan 8.240 nan 0.000 0.435 21 L N 0.722 121.882 121.223 -0.106 0.000 2.129 21 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 21 L C 2.668 179.406 176.870 -0.220 0.000 1.087 21 L CA 1.479 56.239 54.840 -0.133 0.000 0.757 21 L CB -0.513 41.458 42.059 -0.146 0.000 0.896 21 L HN 0.377 nan 8.230 nan 0.000 0.434 22 E N -0.493 119.551 120.200 -0.259 0.000 2.112 22 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 22 E C 2.293 178.784 176.600 -0.182 0.000 0.979 22 E CA 0.840 56.999 56.400 -0.402 0.000 0.814 22 E CB 0.017 29.563 29.700 -0.257 0.000 0.762 22 E HN 0.475 nan 8.360 nan 0.000 0.460 23 M N 0.226 119.775 119.600 -0.084 0.000 2.374 23 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 23 M C 1.329 177.638 176.300 0.015 0.000 1.067 23 M CA 0.932 56.222 55.300 -0.016 0.000 1.103 23 M CB 0.190 32.782 32.600 -0.012 0.000 1.402 23 M HN 0.073 nan 8.290 nan 0.000 0.444 24 L N 0.707 121.922 121.223 -0.013 0.000 2.688 24 L HA 0.109 4.449 4.340 -0.000 0.000 0.234 24 L C 0.107 176.973 176.870 -0.008 0.000 1.192 24 L CA -0.216 54.636 54.840 0.020 0.000 0.984 24 L CB -0.581 41.484 42.059 0.009 0.000 1.232 24 L HN 0.421 nan 8.230 nan 0.000 0.465 25 N N 1.160 119.851 118.700 -0.015 0.000 2.708 25 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 25 N C -0.002 175.525 175.510 0.029 0.000 1.123 25 N CA 1.194 54.275 53.050 0.052 0.000 0.739 25 N CB -1.315 37.225 38.487 0.088 0.000 1.113 25 N HN 0.570 nan 8.380 nan 0.000 0.561 26 I N -2.223 118.249 120.570 -0.163 0.000 2.362 26 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 26 I C 0.300 176.201 176.117 -0.359 0.000 0.994 26 I CA -0.589 60.668 61.300 -0.072 0.000 1.158 26 I CB 1.235 39.226 38.000 -0.015 0.000 1.315 26 I HN -0.086 nan 8.210 nan 0.000 0.451 27 H N 4.430 123.434 119.070 -0.111 0.000 2.923 27 H HA 0.453 5.009 4.556 -0.000 0.000 0.268 27 H C -0.777 174.118 175.328 -0.722 0.000 1.148 27 H CA -0.236 55.584 56.048 -0.379 0.000 1.146 27 H CB 0.267 29.761 29.762 -0.446 0.000 1.607 27 H HN 0.568 nan 8.280 nan 0.000 0.566 28 H N -0.818 118.122 119.070 -0.215 0.000 3.016 28 H HA 0.248 4.804 4.556 -0.000 0.000 0.362 28 H C -0.443 174.705 175.328 -0.301 0.000 1.233 28 H CA -0.894 54.917 56.048 -0.395 0.000 1.124 28 H CB 1.540 30.803 29.762 -0.832 0.000 1.850 28 H HN -0.121 nan 8.280 nan 0.000 0.549 29 V N 2.390 122.286 119.914 -0.030 0.000 2.843 29 V HA -0.078 4.042 4.120 -0.000 0.000 0.305 29 V C 0.745 176.863 176.094 0.041 0.000 1.065 29 V CA 0.286 62.596 62.300 0.017 0.000 1.116 29 V CB 0.187 32.030 31.823 0.032 0.000 0.968 29 V HN 0.894 nan 8.190 nan 0.000 0.487 30 N N 0.699 119.461 118.700 0.104 0.000 2.909 30 N HA -0.182 4.558 4.740 -0.000 0.000 0.242 30 N C 0.084 175.749 175.510 0.259 0.000 0.975 30 N CA 1.116 54.256 53.050 0.151 0.000 0.921 30 N CB -1.498 37.061 38.487 0.119 0.000 1.112 30 N HN 0.908 nan 8.380 nan 0.000 0.581 31 H N -0.555 118.560 119.070 0.075 0.000 2.502 31 H HA 0.447 5.003 4.556 -0.000 0.000 0.327 31 H C 0.028 175.382 175.328 0.044 0.000 1.099 31 H CA -0.295 55.795 56.048 0.070 0.000 1.323 31 H CB 1.575 31.399 29.762 0.103 0.000 1.450 31 H HN 0.255 nan 8.280 nan 0.000 0.502 32 C N 3.265 122.623 119.300 0.097 0.000 2.493 32 C HA 0.587 5.047 4.460 -0.000 0.000 0.326 32 C C 0.149 175.149 174.990 0.016 0.000 1.200 32 C CA -0.091 58.956 59.018 0.047 0.000 1.739 32 C CB 1.396 29.149 27.740 0.021 0.000 2.300 32 C HN 0.854 nan 8.230 nan 0.000 0.500 33 T N 4.063 118.622 114.554 0.008 0.000 2.896 33 T HA 0.609 4.959 4.350 -0.000 0.000 0.297 33 T C -1.551 173.129 174.700 -0.033 0.000 1.108 33 T CA -0.488 61.603 62.100 -0.015 0.000 1.004 33 T CB 1.007 69.867 68.868 -0.013 0.000 1.159 33 T HN 0.675 nan 8.240 nan 0.000 0.499 34 L N 3.662 124.849 121.223 -0.059 0.000 2.295 34 L HA 0.688 5.028 4.340 -0.000 0.000 0.281 34 L C -0.223 176.555 176.870 -0.152 0.000 1.018 34 L CA -1.097 53.697 54.840 -0.078 0.000 0.841 34 L CB 1.413 43.428 42.059 -0.073 0.000 1.218 34 L HN 0.353 nan 8.230 nan 0.000 0.424 35 V N 5.793 125.592 119.914 -0.191 0.000 2.398 35 V HA 0.575 4.695 4.120 -0.000 0.000 0.286 35 V C -2.232 173.615 176.094 -0.411 0.000 1.026 35 V CA -2.106 59.942 62.300 -0.420 0.000 0.868 35 V CB 2.269 33.829 31.823 -0.438 0.000 0.982 35 V HN 0.452 nan 8.190 nan 0.000 0.443 36 P HA 0.184 nan 4.420 nan 0.000 0.270 36 P C -0.970 176.220 177.300 -0.184 0.000 1.223 36 P CA 0.027 62.965 63.100 -0.271 0.000 0.785 36 P CB 0.359 31.978 31.700 -0.136 0.000 0.923 37 E N 1.071 121.199 120.200 -0.120 0.000 1.993 37 E HA 0.269 4.619 4.350 -0.000 0.000 0.271 37 E C -0.389 176.227 176.600 0.026 0.000 1.008 37 E CA -0.144 56.211 56.400 -0.075 0.000 0.814 37 E CB 0.316 29.903 29.700 -0.188 0.000 1.098 37 E HN 0.397 nan 8.360 nan 0.000 0.407 38 T N 0.845 115.470 114.554 0.118 0.000 2.831 38 T HA 0.129 4.479 4.350 -0.000 0.000 0.287 38 T C 0.500 175.242 174.700 0.071 0.000 1.070 38 T CA -0.810 61.349 62.100 0.098 0.000 1.010 38 T CB 1.433 70.380 68.868 0.133 0.000 1.264 38 T HN 0.201 nan 8.240 nan 0.000 0.532 39 D N 0.823 121.240 120.400 0.028 0.000 2.097 39 D HA -0.042 4.598 4.640 -0.000 0.000 0.197 39 D C 2.249 178.544 176.300 -0.008 0.000 0.984 39 D CA 1.419 55.425 54.000 0.011 0.000 0.826 39 D CB -0.487 40.310 40.800 -0.004 0.000 0.973 39 D HN 0.554 nan 8.370 nan 0.000 0.460 40 A N 0.279 123.065 122.820 -0.057 0.000 1.883 40 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 40 A C 2.161 179.668 177.584 -0.128 0.000 1.186 40 A CA 1.314 53.269 52.037 -0.136 0.000 0.624 40 A CB -1.245 17.604 19.000 -0.252 0.000 0.822 40 A HN 0.319 nan 8.150 nan 0.000 0.444 41 Y N -1.148 119.135 120.300 -0.029 0.000 2.373 41 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 41 Y C 2.737 178.608 175.900 -0.048 0.000 1.129 41 Y CA 1.242 59.319 58.100 -0.038 0.000 1.226 41 Y CB -0.067 38.372 38.460 -0.035 0.000 1.000 41 Y HN 0.224 nan 8.280 nan 0.000 0.549 42 R N -0.155 120.416 120.500 0.117 0.000 2.075 42 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 42 R C 2.558 178.865 176.300 0.012 0.000 1.126 42 R CA 1.217 57.351 56.100 0.055 0.000 0.963 42 R CB -0.720 29.614 30.300 0.056 0.000 0.858 42 R HN 0.418 nan 8.270 nan 0.000 0.435 43 G N 0.517 109.321 108.800 0.007 0.000 2.440 43 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 43 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 43 G C 1.395 176.284 174.900 -0.017 0.000 1.154 43 G CA 0.871 45.965 45.100 -0.010 0.000 0.767 43 G HN 0.210 nan 8.290 nan 0.000 0.552 44 M N 0.446 120.041 119.600 -0.009 0.000 2.086 44 M HA -0.059 4.421 4.480 -0.000 0.000 0.261 44 M C 2.816 179.091 176.300 -0.041 0.000 1.067 44 M CA 1.640 56.934 55.300 -0.009 0.000 1.116 44 M CB -0.407 32.212 32.600 0.031 0.000 1.348 44 M HN 0.231 nan 8.290 nan 0.000 0.407 45 V N -1.584 118.275 119.914 -0.091 0.000 2.809 45 V HA -0.003 4.117 4.120 -0.000 0.000 0.256 45 V C 2.213 178.165 176.094 -0.236 0.000 1.080 45 V CA 1.521 63.676 62.300 -0.242 0.000 1.102 45 V CB -1.255 30.269 31.823 -0.498 0.000 0.705 45 V HN 0.344 nan 8.190 nan 0.000 0.475 46 A N 0.486 123.230 122.820 -0.128 0.000 1.930 46 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 46 A C 2.381 179.963 177.584 -0.003 0.000 1.175 46 A CA 1.958 53.965 52.037 -0.050 0.000 0.627 46 A CB -0.556 18.438 19.000 -0.010 0.000 0.815 46 A HN 0.626 nan 8.150 nan 0.000 0.443 47 K N -0.518 119.880 120.400 -0.003 0.000 2.217 47 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 47 K C 1.177 177.827 176.600 0.084 0.000 1.051 47 K CA 1.196 57.503 56.287 0.033 0.000 0.952 47 K CB -0.009 32.497 32.500 0.009 0.000 0.736 47 K HN 0.240 nan 8.250 nan 0.000 0.453 48 V N 1.882 121.831 119.914 0.057 0.000 3.650 48 V HA -0.102 4.018 4.120 -0.000 0.000 0.271 48 V C 1.793 177.996 176.094 0.181 0.000 1.281 48 V CA 0.484 62.861 62.300 0.129 0.000 1.120 48 V CB -0.272 31.573 31.823 0.038 0.000 0.856 48 V HN 0.468 nan 8.190 nan 0.000 0.443 49 N N 1.596 120.355 118.700 0.097 0.000 2.242 49 N HA -0.263 4.477 4.740 -0.000 0.000 0.193 49 N C 1.063 176.642 175.510 0.115 0.000 1.000 49 N CA 2.050 55.182 53.050 0.136 0.000 0.885 49 N CB 0.029 38.591 38.487 0.125 0.000 0.988 49 N HN 0.534 nan 8.380 nan 0.000 0.444 50 D N -1.382 119.032 120.400 0.023 0.000 2.349 50 D HA 0.014 4.654 4.640 -0.000 0.000 0.214 50 D C 0.157 176.123 176.300 -0.557 0.000 1.063 50 D CA 0.240 54.068 54.000 -0.287 0.000 0.847 50 D CB -0.030 40.489 40.800 -0.468 0.000 0.933 50 D HN 0.350 nan 8.370 nan 0.000 0.513 51 F N 0.298 120.267 119.950 0.032 0.000 2.735 51 F HA 0.266 4.793 4.527 -0.000 0.000 0.308 51 F C 0.291 176.106 175.800 0.025 0.000 1.112 51 F CA -0.379 57.630 58.000 0.015 0.000 1.235 51 F CB 0.959 39.961 39.000 0.004 0.000 1.027 51 F HN -0.309 nan 8.300 nan 0.000 0.528 52 V N -0.143 119.875 119.914 0.173 0.000 3.182 52 V HA 0.892 5.012 4.120 -0.000 0.000 0.308 52 V C -1.346 174.842 176.094 0.157 0.000 1.240 52 V CA -1.039 61.355 62.300 0.156 0.000 1.063 52 V CB 2.317 34.237 31.823 0.162 0.000 1.076 52 V HN -0.020 nan 8.190 nan 0.000 0.446 53 A N 2.498 125.384 122.820 0.109 0.000 2.359 53 A HA 0.951 5.271 4.320 -0.000 0.000 0.303 53 A C -1.219 176.336 177.584 -0.048 0.000 1.066 53 A CA -0.368 51.632 52.037 -0.063 0.000 0.730 53 A CB 1.091 19.954 19.000 -0.228 0.000 1.211 53 A HN 1.468 nan 8.150 nan 0.000 0.439 54 F N 0.345 120.121 119.950 -0.291 0.000 2.662 54 F HA 0.953 5.480 4.527 -0.000 0.000 0.312 54 F C 0.048 175.673 175.800 -0.291 0.000 1.113 54 F CA -0.289 57.563 58.000 -0.247 0.000 0.951 54 F CB 1.345 40.246 39.000 -0.165 0.000 1.344 54 F HN 1.339 nan 8.300 nan 0.000 0.462 55 G N 0.600 109.273 108.800 -0.211 0.000 2.316 55 G HA2 0.331 4.291 3.960 -0.000 0.000 0.296 55 G HA3 0.331 4.291 3.960 -0.000 0.000 0.296 55 G C -2.366 172.586 174.900 0.087 0.000 1.399 55 G CA -0.952 43.973 45.100 -0.291 0.000 0.833 55 G HN 1.061 nan 8.290 nan 0.000 0.565 56 E N 1.399 121.752 120.200 0.254 0.000 2.152 56 E HA 0.469 4.819 4.350 -0.000 0.000 0.285 56 E C -1.976 174.678 176.600 0.090 0.000 1.043 56 E CA -1.759 54.782 56.400 0.236 0.000 0.839 56 E CB 1.306 31.131 29.700 0.208 0.000 1.069 56 E HN 0.259 nan 8.360 nan 0.000 0.399 57 P HA 0.024 nan 4.420 nan 0.000 0.276 57 P C -0.664 176.652 177.300 0.025 0.000 1.252 57 P CA -0.495 62.622 63.100 0.028 0.000 0.802 57 P CB 1.190 32.900 31.700 0.015 0.000 1.035 58 S N -0.067 115.647 115.700 0.023 0.000 2.586 58 S HA 0.082 4.552 4.470 -0.000 0.000 0.274 58 S C 1.427 176.043 174.600 0.027 0.000 1.281 58 S CA -0.220 57.995 58.200 0.026 0.000 1.035 58 S CB 1.108 64.324 63.200 0.026 0.000 0.962 58 S HN 0.455 nan 8.310 nan 0.000 0.512 59 Q N 1.564 121.388 119.800 0.039 0.000 2.082 59 Q HA -0.265 4.075 4.340 -0.000 0.000 0.211 59 Q C 1.703 177.726 176.000 0.039 0.000 1.002 59 Q CA 2.745 58.579 55.803 0.051 0.000 0.868 59 Q CB -0.541 28.249 28.738 0.086 0.000 0.931 59 Q HN 0.917 nan 8.270 nan 0.000 0.414 60 E N -0.838 119.383 120.200 0.034 0.000 2.012 60 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 60 E C 2.123 178.734 176.600 0.018 0.000 1.007 60 E CA 1.775 58.191 56.400 0.026 0.000 0.816 60 E CB -0.479 29.234 29.700 0.022 0.000 0.762 60 E HN 0.428 nan 8.360 nan 0.000 0.451 61 T N 2.223 116.786 114.554 0.015 0.000 2.653 61 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 61 T C 1.896 176.599 174.700 0.005 0.000 1.035 61 T CA 1.463 63.568 62.100 0.010 0.000 1.154 61 T CB -0.416 68.459 68.868 0.011 0.000 0.862 61 T HN 0.035 nan 8.240 nan 0.000 0.441 62 L N 1.252 122.478 121.223 0.005 0.000 2.042 62 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 62 L C 2.288 179.155 176.870 -0.005 0.000 1.076 62 L CA 1.805 56.643 54.840 -0.003 0.000 0.749 62 L CB -0.731 41.324 42.059 -0.007 0.000 0.893 62 L HN 0.288 nan 8.230 nan 0.000 0.432 63 E N -1.303 118.900 120.200 0.006 0.000 2.077 63 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 63 E C 1.947 178.548 176.600 0.001 0.000 0.989 63 E CA 1.708 58.113 56.400 0.008 0.000 0.800 63 E CB -0.153 29.559 29.700 0.020 0.000 0.746 63 E HN 0.538 nan 8.360 nan 0.000 0.452 64 T N 0.480 115.035 114.554 0.001 0.000 2.746 64 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 64 T C 2.008 176.701 174.700 -0.012 0.000 1.039 64 T CA 1.007 63.104 62.100 -0.004 0.000 1.142 64 T CB -0.113 68.754 68.868 -0.003 0.000 0.866 64 T HN -0.016 nan 8.240 nan 0.000 0.444 65 V N 1.167 121.073 119.914 -0.014 0.000 2.453 65 V HA -0.031 4.089 4.120 -0.000 0.000 0.247 65 V C 2.442 178.516 176.094 -0.034 0.000 1.048 65 V CA 1.190 63.477 62.300 -0.021 0.000 1.049 65 V CB -0.559 31.254 31.823 -0.016 0.000 0.672 65 V HN 0.422 nan 8.190 nan 0.000 0.457 66 L N 0.009 121.212 121.223 -0.033 0.000 2.017 66 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 66 L C 2.753 179.592 176.870 -0.052 0.000 1.073 66 L CA 1.691 56.503 54.840 -0.046 0.000 0.745 66 L CB -0.778 41.261 42.059 -0.035 0.000 0.894 66 L HN 0.369 nan 8.230 nan 0.000 0.432 67 A N -0.990 121.811 122.820 -0.031 0.000 1.877 67 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 67 A C 2.421 179.979 177.584 -0.043 0.000 1.186 67 A CA 2.530 54.550 52.037 -0.028 0.000 0.620 67 A CB -0.984 18.011 19.000 -0.008 0.000 0.822 67 A HN 0.373 nan 8.150 nan 0.000 0.443 68 T N -1.794 112.737 114.554 -0.038 0.000 2.857 68 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 68 T C 1.510 176.179 174.700 -0.051 0.000 1.048 68 T CA 1.260 63.335 62.100 -0.041 0.000 1.139 68 T CB -0.127 68.721 68.868 -0.033 0.000 0.874 68 T HN 0.340 nan 8.240 nan 0.000 0.455 69 R N 0.292 120.757 120.500 -0.059 0.000 2.565 69 R HA 0.502 4.841 4.340 -0.000 0.000 0.347 69 R C 0.176 176.414 176.300 -0.104 0.000 1.010 69 R CA -0.141 55.917 56.100 -0.070 0.000 1.126 69 R CB 0.114 30.384 30.300 -0.050 0.000 1.331 69 R HN 0.332 nan 8.270 nan 0.000 0.552 70 A N 1.238 123.983 122.820 -0.125 0.000 2.304 70 A HA 0.522 4.842 4.320 -0.000 0.000 0.271 70 A C -0.201 177.242 177.584 -0.235 0.000 1.091 70 A CA -0.049 51.888 52.037 -0.167 0.000 0.812 70 A CB 0.808 19.706 19.000 -0.169 0.000 1.056 70 A HN 0.167 nan 8.150 nan 0.000 0.489 71 E N 0.707 120.751 120.200 -0.260 0.000 2.408 71 E HA 0.415 4.765 4.350 -0.000 0.000 0.275 71 E C -2.837 173.559 176.600 -0.340 0.000 0.935 71 E CA -1.881 54.338 56.400 -0.302 0.000 0.775 71 E CB 1.976 31.563 29.700 -0.188 0.000 1.277 71 E HN 0.396 nan 8.360 nan 0.000 0.455 72 P HA 0.047 nan 4.420 nan 0.000 0.275 72 P C 0.496 177.744 177.300 -0.085 0.000 1.266 72 P CA -0.509 62.454 63.100 -0.227 0.000 0.793 72 P CB 0.567 32.206 31.700 -0.102 0.000 1.074 73 L N -0.558 120.663 121.223 -0.004 0.000 2.265 73 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 73 L C 0.552 177.420 176.870 -0.004 0.000 1.117 73 L CA 1.869 56.712 54.840 0.004 0.000 0.782 73 L CB -1.083 40.996 42.059 0.033 0.000 0.914 73 L HN 0.428 nan 8.230 nan 0.000 0.441 74 E N -2.154 118.045 120.200 -0.002 0.000 2.352 74 E HA 0.543 4.893 4.350 -0.000 0.000 0.280 74 E C -0.229 176.368 176.600 -0.003 0.000 0.930 74 E CA -0.216 56.183 56.400 -0.001 0.000 0.765 74 E CB 1.706 31.414 29.700 0.013 0.000 1.219 74 E HN -0.006 nan 8.360 nan 0.000 0.434 75 G N 1.946 110.740 108.800 -0.010 0.000 2.663 75 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 75 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 75 G C -0.254 174.624 174.900 -0.036 0.000 1.288 75 G CA -0.342 44.753 45.100 -0.008 0.000 0.836 75 G HN 0.618 nan 8.290 nan 0.000 0.584 76 D N 0.459 120.844 120.400 -0.025 0.000 2.249 76 D HA 0.234 4.874 4.640 -0.000 0.000 0.205 76 D C 1.997 178.256 176.300 -0.069 0.000 0.962 76 D CA 1.201 55.176 54.000 -0.042 0.000 0.860 76 D CB -0.212 40.577 40.800 -0.018 0.000 0.955 76 D HN 1.300 nan 8.370 nan 0.000 0.505 77 A N 1.948 124.744 122.820 -0.040 0.000 2.552 77 A HA -0.170 4.150 4.320 -0.000 0.000 0.275 77 A C -0.247 177.213 177.584 -0.206 0.000 0.917 77 A CA 0.486 52.496 52.037 -0.045 0.000 1.021 77 A CB -0.117 18.920 19.000 0.061 0.000 0.774 77 A HN -0.021 nan 8.150 nan 0.000 0.426 78 D N 1.502 121.834 120.400 -0.112 0.000 2.390 78 D HA 0.351 4.991 4.640 -0.000 0.000 0.249 78 D C 0.033 176.181 176.300 -0.254 0.000 1.144 78 D CA 0.051 53.965 54.000 -0.143 0.000 0.880 78 D CB 1.056 41.836 40.800 -0.033 0.000 1.182 78 D HN 0.220 nan 8.370 nan 0.000 0.451 79 V N 3.992 123.704 119.914 -0.337 0.000 2.299 79 V HA 0.148 4.268 4.120 -0.000 0.000 0.255 79 V C -0.014 176.064 176.094 -0.027 0.000 1.100 79 V CA -0.424 61.670 62.300 -0.343 0.000 0.938 79 V CB -0.114 31.437 31.823 -0.453 0.000 1.139 79 V HN 0.506 nan 8.190 nan 0.000 0.490 80 D N 1.537 122.019 120.400 0.136 0.000 2.506 80 D HA 0.297 4.937 4.640 -0.000 0.000 0.254 80 D C 0.764 177.182 176.300 0.197 0.000 1.089 80 D CA -0.852 53.227 54.000 0.132 0.000 1.050 80 D CB 0.755 41.623 40.800 0.112 0.000 1.221 80 D HN 0.081 nan 8.370 nan 0.000 0.589 81 D N -0.234 120.249 120.400 0.138 0.000 2.126 81 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 81 D C 1.508 177.898 176.300 0.149 0.000 1.001 81 D CA 1.673 55.752 54.000 0.132 0.000 0.841 81 D CB -0.060 40.792 40.800 0.088 0.000 0.949 81 D HN 0.757 nan 8.370 nan 0.000 0.446 82 E N -0.285 119.994 120.200 0.133 0.000 2.085 82 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 82 E C 2.164 178.840 176.600 0.128 0.000 0.994 82 E CA 1.180 57.641 56.400 0.101 0.000 0.801 82 E CB -0.293 29.457 29.700 0.085 0.000 0.743 82 E HN 0.371 nan 8.360 nan 0.000 0.453 83 W N 0.647 121.998 121.300 0.085 0.000 2.333 83 W HA -0.261 4.399 4.660 -0.000 0.000 0.316 83 W C 2.161 178.790 176.519 0.183 0.000 1.215 83 W CA 2.086 59.532 57.345 0.169 0.000 1.278 83 W CB -0.522 29.023 29.460 0.141 0.000 1.154 83 W HN -0.053 nan 8.180 nan 0.000 0.486 84 V N 1.419 121.653 119.914 0.534 0.000 2.250 84 V HA -0.400 3.720 4.120 -0.000 0.000 0.250 84 V C 2.469 178.662 176.094 0.166 0.000 1.060 84 V CA 2.522 65.070 62.300 0.413 0.000 1.030 84 V CB -1.997 30.012 31.823 0.310 0.000 0.643 84 V HN 0.392 nan 8.190 nan 0.000 0.445 85 A N -0.196 122.683 122.820 0.099 0.000 1.851 85 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 85 A C 2.099 179.623 177.584 -0.100 0.000 1.195 85 A CA 2.092 54.139 52.037 0.016 0.000 0.622 85 A CB -0.629 18.378 19.000 0.011 0.000 0.831 85 A HN 0.659 nan 8.150 nan 0.000 0.444 86 E N -1.555 118.514 120.200 -0.219 0.000 2.516 86 E HA -0.098 4.252 4.350 -0.000 0.000 0.199 86 E C 0.894 177.077 176.600 -0.696 0.000 1.069 86 E CA 0.638 56.782 56.400 -0.427 0.000 0.876 86 E CB -0.045 29.350 29.700 -0.508 0.000 0.843 86 E HN 0.739 nan 8.360 nan 0.000 0.530 87 H N -1.418 117.403 119.070 -0.415 0.000 3.583 87 H HA 0.184 4.740 4.556 -0.000 0.000 0.251 87 H C 0.539 175.744 175.328 -0.205 0.000 1.060 87 H CA 0.422 56.172 56.048 -0.496 0.000 1.159 87 H CB 1.075 30.074 29.762 -1.272 0.000 1.496 87 H HN -0.031 nan 8.280 nan 0.000 0.540 88 T N 0.618 115.203 114.554 0.052 0.000 2.919 88 T HA 0.148 4.498 4.350 -0.000 0.000 0.282 88 T C 0.619 175.391 174.700 0.118 0.000 1.020 88 T CA -0.645 61.566 62.100 0.185 0.000 0.994 88 T CB 1.516 70.599 68.868 0.359 0.000 1.180 88 T HN 0.010 nan 8.240 nan 0.000 0.566 89 D N -0.069 120.409 120.400 0.130 0.000 2.319 89 D HA 0.138 4.778 4.640 -0.000 0.000 0.230 89 D C -0.397 175.567 176.300 -0.560 0.000 1.094 89 D CA 0.593 54.464 54.000 -0.214 0.000 0.856 89 D CB 0.013 40.618 40.800 -0.325 0.000 0.915 89 D HN 0.388 nan 8.370 nan 0.000 0.517 90 Y N -0.042 120.288 120.300 0.051 0.000 2.659 90 Y HA 0.244 4.794 4.550 -0.000 0.000 0.333 90 Y C 1.301 177.225 175.900 0.041 0.000 1.064 90 Y CA -1.151 56.982 58.100 0.056 0.000 1.141 90 Y CB 1.021 39.531 38.460 0.083 0.000 1.316 90 Y HN -0.330 nan 8.280 nan 0.000 0.509 91 D N -0.383 120.123 120.400 0.177 0.000 2.338 91 D HA 0.047 4.687 4.640 -0.000 0.000 0.208 91 D C -0.363 176.006 176.300 0.115 0.000 0.997 91 D CA 1.019 55.079 54.000 0.100 0.000 0.880 91 D CB 0.380 41.215 40.800 0.060 0.000 0.980 91 D HN 0.673 nan 8.370 nan 0.000 0.509 92 D N -1.133 119.359 120.400 0.153 0.000 2.713 92 D HA 0.080 4.720 4.640 -0.000 0.000 0.306 92 D C 1.032 177.410 176.300 0.131 0.000 1.299 92 D CA -0.664 53.413 54.000 0.129 0.000 0.823 92 D CB 0.617 41.471 40.800 0.089 0.000 1.353 92 D HN -0.191 nan 8.370 nan 0.000 0.447 93 I N 0.297 120.929 120.570 0.103 0.000 2.151 93 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 93 I C 2.256 178.407 176.117 0.056 0.000 1.080 93 I CA 1.673 63.017 61.300 0.073 0.000 1.339 93 I CB -0.386 37.647 38.000 0.055 0.000 1.039 93 I HN 0.313 nan 8.210 nan 0.000 0.409 94 S N 0.645 116.385 115.700 0.067 0.000 2.383 94 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 94 S C 2.074 176.739 174.600 0.108 0.000 1.030 94 S CA 1.432 59.677 58.200 0.074 0.000 1.002 94 S CB -0.665 62.571 63.200 0.059 0.000 0.829 94 S HN 0.682 nan 8.310 nan 0.000 0.467 95 G N 1.274 110.151 108.800 0.129 0.000 2.408 95 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 95 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 95 G C 1.370 176.306 174.900 0.060 0.000 1.150 95 G CA 0.758 45.992 45.100 0.224 0.000 0.776 95 G HN 0.416 nan 8.290 nan 0.000 0.542 96 L N 1.435 122.581 121.223 -0.128 0.000 1.988 96 L HA 0.215 4.555 4.340 -0.000 0.000 0.207 96 L C 3.103 179.809 176.870 -0.272 0.000 1.071 96 L CA 2.222 56.779 54.840 -0.472 0.000 0.744 96 L CB -0.981 40.961 42.059 -0.196 0.000 0.893 96 L HN 0.227 nan 8.230 nan 0.000 0.433 97 A N -0.620 122.148 122.820 -0.088 0.000 1.884 97 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 97 A C 2.340 179.910 177.584 -0.024 0.000 1.197 97 A CA 2.318 54.330 52.037 -0.041 0.000 0.637 97 A CB -1.488 17.521 19.000 0.015 0.000 0.827 97 A HN 0.588 nan 8.150 nan 0.000 0.450 98 F N 0.942 120.850 119.950 -0.070 0.000 2.120 98 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 98 F C 2.522 178.297 175.800 -0.042 0.000 1.095 98 F CA 1.413 59.394 58.000 -0.031 0.000 1.249 98 F CB -0.488 38.520 39.000 0.013 0.000 0.995 98 F HN 0.258 nan 8.300 nan 0.000 0.480 99 A N 0.473 123.236 122.820 -0.095 0.000 1.933 99 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 99 A C 2.306 179.767 177.584 -0.205 0.000 1.175 99 A CA 1.755 53.706 52.037 -0.144 0.000 0.628 99 A CB -1.104 17.778 19.000 -0.197 0.000 0.814 99 A HN 0.504 nan 8.150 nan 0.000 0.444 100 L N -0.779 120.321 121.223 -0.205 0.000 1.976 100 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 100 L C 2.600 179.364 176.870 -0.177 0.000 1.071 100 L CA 1.328 56.072 54.840 -0.160 0.000 0.746 100 L CB -0.677 41.303 42.059 -0.131 0.000 0.890 100 L HN 0.355 nan 8.230 nan 0.000 0.432 101 L N -0.185 120.914 121.223 -0.206 0.000 2.079 101 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 101 L C 2.541 179.253 176.870 -0.265 0.000 1.081 101 L CA 1.591 56.306 54.840 -0.209 0.000 0.752 101 L CB -0.541 41.401 42.059 -0.195 0.000 0.896 101 L HN 0.399 nan 8.230 nan 0.000 0.433 102 S N -1.466 113.993 115.700 -0.401 0.000 2.603 102 S HA -0.010 4.460 4.470 -0.000 0.000 0.220 102 S C 0.558 175.041 174.600 -0.194 0.000 0.967 102 S CA -0.172 57.810 58.200 -0.363 0.000 0.920 102 S CB -0.220 62.621 63.200 -0.598 0.000 0.773 102 S HN 0.439 nan 8.310 nan 0.000 0.529 103 E N 0.117 120.220 120.200 -0.163 0.000 2.297 103 E HA -0.232 4.118 4.350 -0.000 0.000 0.228 103 E C 0.424 176.995 176.600 -0.049 0.000 1.213 103 E CA 0.631 56.973 56.400 -0.097 0.000 0.712 103 E CB -1.132 28.518 29.700 -0.082 0.000 1.202 103 E HN 0.569 nan 8.360 nan 0.000 0.376 104 E N -0.353 119.824 120.200 -0.037 0.000 2.415 104 E HA 0.120 4.470 4.350 -0.000 0.000 0.197 104 E C 0.415 177.052 176.600 0.061 0.000 1.007 104 E CA 1.066 57.484 56.400 0.029 0.000 0.890 104 E CB 0.853 30.599 29.700 0.076 0.000 0.891 104 E HN 0.234 nan 8.360 nan 0.000 0.496 105 T N -1.932 112.642 114.554 0.033 0.000 2.665 105 T HA 0.510 4.860 4.350 -0.000 0.000 0.303 105 T C -1.497 173.207 174.700 0.006 0.000 1.334 105 T CA -0.101 62.030 62.100 0.051 0.000 1.011 105 T CB 0.867 69.806 68.868 0.119 0.000 1.573 105 T HN 0.074 nan 8.240 nan 0.000 0.492 106 T N -0.052 114.514 114.554 0.021 0.000 2.883 106 T HA 0.549 4.899 4.350 -0.000 0.000 0.296 106 T C 1.370 176.077 174.700 0.012 0.000 1.117 106 T CA -0.869 61.231 62.100 -0.001 0.000 1.006 106 T CB 0.991 69.866 68.868 0.010 0.000 1.191 106 T HN 0.467 nan 8.240 nan 0.000 0.508 107 L N 0.129 121.348 121.223 -0.006 0.000 2.189 107 L HA -0.113 4.227 4.340 -0.000 0.000 0.214 107 L C 3.114 180.005 176.870 0.035 0.000 1.097 107 L CA 1.317 56.160 54.840 0.004 0.000 0.764 107 L CB -0.477 41.570 42.059 -0.021 0.000 0.900 107 L HN 0.693 nan 8.230 nan 0.000 0.436 108 R N -0.018 120.503 120.500 0.036 0.000 2.055 108 R HA -0.123 4.217 4.340 -0.000 0.000 0.228 108 R C 2.145 178.487 176.300 0.069 0.000 1.143 108 R CA 1.286 57.416 56.100 0.050 0.000 0.945 108 R CB -0.223 30.105 30.300 0.045 0.000 0.841 108 R HN 0.405 nan 8.270 nan 0.000 0.429 109 E N 0.415 120.658 120.200 0.071 0.000 2.273 109 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 109 E C 1.394 178.061 176.600 0.111 0.000 1.002 109 E CA 0.868 57.319 56.400 0.084 0.000 0.828 109 E CB 0.078 29.830 29.700 0.086 0.000 0.747 109 E HN 0.309 nan 8.360 nan 0.000 0.491 110 Q N -0.836 119.042 119.800 0.129 0.000 2.280 110 Q HA 0.124 4.464 4.340 -0.000 0.000 0.201 110 Q C 1.010 177.139 176.000 0.214 0.000 0.890 110 Q CA 0.572 56.484 55.803 0.182 0.000 0.947 110 Q CB 1.208 30.070 28.738 0.207 0.000 1.081 110 Q HN 0.380 nan 8.270 nan 0.000 0.502 111 G N 1.019 109.916 108.800 0.162 0.000 2.147 111 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 111 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 111 G C -0.174 174.832 174.900 0.177 0.000 1.005 111 G CA 0.037 45.241 45.100 0.174 0.000 0.713 111 G HN 0.280 nan 8.290 nan 0.000 0.515 112 L N 0.539 121.824 121.223 0.103 0.000 2.334 112 L HA 0.665 5.005 4.340 -0.000 0.000 0.273 112 L C 1.104 177.962 176.870 -0.020 0.000 1.013 112 L CA -0.821 54.016 54.840 -0.005 0.000 0.816 112 L CB 1.906 43.945 42.059 -0.032 0.000 1.278 112 L HN 0.205 nan 8.230 nan 0.000 0.431 113 S N 2.178 117.843 115.700 -0.058 0.000 2.552 113 S HA 0.117 4.587 4.470 -0.000 0.000 0.289 113 S C -1.643 172.937 174.600 -0.034 0.000 1.304 113 S CA -0.864 57.312 58.200 -0.041 0.000 1.063 113 S CB 0.748 63.910 63.200 -0.063 0.000 0.848 113 S HN 0.398 nan 8.310 nan 0.000 0.499 114 P HA 0.072 nan 4.420 nan 0.000 0.230 114 P C -0.216 177.075 177.300 -0.015 0.000 1.158 114 P CA 0.721 63.820 63.100 -0.003 0.000 0.769 114 P CB 0.016 31.730 31.700 0.025 0.000 0.807 115 T N 0.578 115.115 114.554 -0.028 0.000 2.823 115 T HA 0.459 4.809 4.350 -0.000 0.000 0.279 115 T C -0.169 174.459 174.700 -0.120 0.000 0.998 115 T CA -0.536 61.530 62.100 -0.057 0.000 0.994 115 T CB 1.117 69.959 68.868 -0.044 0.000 0.960 115 T HN -0.168 nan 8.240 nan 0.000 0.448 116 L N 3.691 124.847 121.223 -0.113 0.000 2.264 116 L HA 0.438 4.778 4.340 -0.000 0.000 0.287 116 L C 0.635 177.404 176.870 -0.168 0.000 1.039 116 L CA -0.659 54.111 54.840 -0.118 0.000 0.829 116 L CB 0.598 42.617 42.059 -0.067 0.000 1.211 116 L HN 0.438 nan 8.230 nan 0.000 0.427 117 R N 4.676 125.024 120.500 -0.253 0.000 2.612 117 R HA 0.331 4.671 4.340 -0.000 0.000 0.273 117 R C -0.265 176.002 176.300 -0.056 0.000 1.376 117 R CA -0.274 55.639 56.100 -0.311 0.000 1.171 117 R CB -0.020 30.055 30.300 -0.375 0.000 1.151 117 R HN 0.545 nan 8.270 nan 0.000 0.560 118 L N 0.891 122.128 121.223 0.024 0.000 2.475 118 L HA 0.218 4.558 4.340 -0.000 0.000 0.250 118 L C 0.789 177.734 176.870 0.124 0.000 1.224 118 L CA -0.470 54.415 54.840 0.074 0.000 0.821 118 L CB 0.043 42.148 42.059 0.077 0.000 1.141 118 L HN 0.487 nan 8.230 nan 0.000 0.494 119 H N -0.231 118.853 119.070 0.024 0.000 2.496 119 H HA 0.351 4.907 4.556 -0.000 0.000 0.342 119 H C -2.422 172.922 175.328 0.026 0.000 1.170 119 H CA -1.723 54.337 56.048 0.021 0.000 1.274 119 H CB 1.764 31.530 29.762 0.006 0.000 1.538 119 H HN 0.260 nan 8.280 nan 0.000 0.542 120 P HA 0.021 nan 4.420 nan 0.000 0.267 120 P C -2.597 174.782 177.300 0.132 0.000 1.200 120 P CA -0.862 62.214 63.100 -0.039 0.000 0.772 120 P CB 0.142 31.741 31.700 -0.170 0.000 0.855 121 P HA 0.048 nan 4.420 nan 0.000 0.265 121 P C -0.510 176.826 177.300 0.061 0.000 1.222 121 P CA 0.270 63.417 63.100 0.079 0.000 0.767 121 P CB 0.470 32.212 31.700 0.070 0.000 0.801 122 R N 2.732 123.278 120.500 0.076 0.000 2.449 122 R HA 0.317 4.657 4.340 -0.000 0.000 0.296 122 R C 1.531 177.847 176.300 0.027 0.000 1.047 122 R CA 0.731 56.861 56.100 0.050 0.000 1.018 122 R CB -0.440 29.874 30.300 0.025 0.000 0.962 122 R HN 0.817 nan 8.270 nan 0.000 0.428 123 G N 1.436 110.245 108.800 0.015 0.000 2.175 123 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 123 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 123 G C 0.534 175.433 174.900 -0.001 0.000 0.982 123 G CA -0.106 44.999 45.100 0.009 0.000 0.641 123 G HN 1.233 nan 8.290 nan 0.000 0.527 124 G N -0.482 108.305 108.800 -0.021 0.000 2.787 124 G HA2 0.255 4.215 3.960 -0.000 0.000 0.685 124 G HA3 0.255 4.215 3.960 -0.000 0.000 0.685 124 G C -0.061 174.833 174.900 -0.009 0.000 1.437 124 G CA 0.486 45.536 45.100 -0.082 0.000 0.872 124 G HN 2.094 nan 8.290 nan 0.000 0.566 125 H N -0.988 118.103 119.070 0.036 0.000 2.645 125 H HA 0.621 5.177 4.556 -0.000 0.000 0.308 125 H C 0.106 175.455 175.328 0.035 0.000 1.495 125 H CA -0.163 55.910 56.048 0.041 0.000 1.518 125 H CB 1.308 31.100 29.762 0.051 0.000 1.752 125 H HN 0.326 nan 8.280 nan 0.000 0.797 126 D N -0.475 120.075 120.400 0.250 0.000 2.349 126 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 126 D C 0.697 177.071 176.300 0.124 0.000 1.029 126 D CA 1.172 55.252 54.000 0.133 0.000 0.879 126 D CB 0.073 40.900 40.800 0.044 0.000 0.906 126 D HN 0.817 nan 8.370 nan 0.000 0.528 127 G N 0.098 109.003 108.800 0.175 0.000 2.770 127 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 127 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 127 G C 0.063 174.895 174.900 -0.115 0.000 1.180 127 G CA -0.389 44.767 45.100 0.093 0.000 0.767 127 G HN 0.267 nan 8.290 nan 0.000 0.646 128 V N -1.890 117.978 119.914 -0.076 0.000 2.993 128 V HA 0.580 4.700 4.120 -0.000 0.000 0.377 128 V C 1.001 177.009 176.094 -0.142 0.000 1.318 128 V CA 0.506 62.728 62.300 -0.129 0.000 1.312 128 V CB -0.048 31.733 31.823 -0.071 0.000 1.342 128 V HN 0.693 nan 8.190 nan 0.000 0.544 129 K N -0.522 119.763 120.400 -0.192 0.000 2.481 129 K HA 0.373 4.693 4.320 -0.000 0.000 0.210 129 K C -0.278 175.946 176.600 -0.627 0.000 1.161 129 K CA -0.201 55.857 56.287 -0.381 0.000 1.023 129 K CB 0.690 32.938 32.500 -0.420 0.000 0.971 129 K HN 0.574 nan 8.250 nan 0.000 0.577 130 H N 0.198 119.225 119.070 -0.072 0.000 2.895 130 H HA 0.294 4.850 4.556 -0.000 0.000 0.373 130 H C -2.709 172.568 175.328 -0.085 0.000 1.174 130 H CA -1.968 54.037 56.048 -0.071 0.000 1.144 130 H CB 2.135 31.863 29.762 -0.057 0.000 1.793 130 H HN -0.123 nan 8.280 nan 0.000 0.551 131 P HA 0.068 nan 4.420 nan 0.000 0.282 131 P C 0.915 178.172 177.300 -0.071 0.000 1.287 131 P CA -0.430 62.654 63.100 -0.026 0.000 0.792 131 P CB 1.579 33.265 31.700 -0.023 0.000 1.163 132 V N 0.665 120.483 119.914 -0.160 0.000 2.343 132 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 132 V C 2.350 178.350 176.094 -0.157 0.000 1.051 132 V CA 2.006 64.161 62.300 -0.242 0.000 1.036 132 V CB -1.341 30.224 31.823 -0.430 0.000 0.654 132 V HN 0.581 nan 8.190 nan 0.000 0.451 133 K N -0.230 120.099 120.400 -0.120 0.000 2.519 133 K HA -0.120 4.200 4.320 -0.000 0.000 0.196 133 K C 1.477 178.030 176.600 -0.078 0.000 1.041 133 K CA 0.961 57.195 56.287 -0.089 0.000 0.954 133 K CB -0.059 32.402 32.500 -0.066 0.000 0.774 133 K HN 0.571 nan 8.250 nan 0.000 0.480 134 E N -0.974 119.179 120.200 -0.078 0.000 2.538 134 E HA 0.077 4.427 4.350 -0.000 0.000 0.207 134 E C 0.556 177.081 176.600 -0.125 0.000 1.002 134 E CA 0.111 56.449 56.400 -0.103 0.000 0.952 134 E CB 1.120 30.764 29.700 -0.094 0.000 1.031 134 E HN 0.404 nan 8.360 nan 0.000 0.476 135 G N 0.960 109.705 108.800 -0.092 0.000 2.194 135 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 135 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 135 G C 0.621 175.497 174.900 -0.039 0.000 0.987 135 G CA -0.218 44.837 45.100 -0.076 0.000 0.635 135 G HN 0.460 nan 8.290 nan 0.000 0.520 136 G N -0.909 107.884 108.800 -0.012 0.000 2.508 136 G HA2 0.475 4.435 3.960 -0.000 0.000 0.278 136 G HA3 0.475 4.435 3.960 -0.000 0.000 0.278 136 G C 0.515 175.379 174.900 -0.060 0.000 1.389 136 G CA 0.765 45.874 45.100 0.016 0.000 1.050 136 G HN 0.480 nan 8.290 nan 0.000 0.522 137 Q N -1.666 118.090 119.800 -0.075 0.000 2.189 137 Q HA 0.326 4.666 4.340 -0.000 0.000 0.223 137 Q C 0.338 176.374 176.000 0.060 0.000 0.828 137 Q CA -0.101 55.678 55.803 -0.040 0.000 0.967 137 Q CB 0.064 28.719 28.738 -0.138 0.000 1.139 137 Q HN 0.416 nan 8.270 nan 0.000 0.497 138 L N -0.052 121.167 121.223 -0.007 0.000 2.399 138 L HA 0.700 5.040 4.340 -0.000 0.000 0.266 138 L C 0.856 177.766 176.870 0.067 0.000 1.114 138 L CA 0.053 54.912 54.840 0.031 0.000 0.804 138 L CB 1.006 43.036 42.059 -0.050 0.000 1.146 138 L HN 0.303 nan 8.230 nan 0.000 0.451 139 G N 1.532 110.412 108.800 0.134 0.000 2.627 139 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.214 139 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.214 139 G C -0.668 174.097 174.900 -0.224 0.000 1.331 139 G CA -0.512 44.655 45.100 0.113 0.000 0.891 139 G HN 0.742 nan 8.290 nan 0.000 0.539 140 K N 0.330 120.341 120.400 -0.649 0.000 2.382 140 K HA 0.411 4.731 4.320 -0.000 0.000 0.275 140 K C 0.352 176.736 176.600 -0.360 0.000 1.009 140 K CA 0.063 55.641 56.287 -1.181 0.000 0.970 140 K CB 0.057 32.114 32.500 -0.738 0.000 0.934 140 K HN 0.637 nan 8.250 nan 0.000 0.479 141 H N 0.961 119.675 119.070 -0.593 0.000 2.864 141 H HA 0.181 4.737 4.556 -0.000 0.000 0.354 141 H C -0.751 174.447 175.328 -0.216 0.000 1.208 141 H CA -1.246 54.616 56.048 -0.309 0.000 1.191 141 H CB 1.558 31.180 29.762 -0.234 0.000 1.889 141 H HN 0.619 nan 8.280 nan 0.000 0.574 142 D N -0.013 120.385 120.400 -0.002 0.000 2.358 142 D HA 0.036 4.676 4.640 -0.000 0.000 0.244 142 D C 0.888 177.196 176.300 0.014 0.000 1.163 142 D CA 0.062 54.056 54.000 -0.010 0.000 0.945 142 D CB 1.483 42.274 40.800 -0.016 0.000 1.152 142 D HN 0.469 nan 8.370 nan 0.000 0.451 143 T N 0.347 114.911 114.554 0.017 0.000 2.788 143 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 143 T C 1.601 176.314 174.700 0.022 0.000 1.044 143 T CA 1.287 63.403 62.100 0.025 0.000 1.139 143 T CB 0.020 68.906 68.868 0.030 0.000 0.867 143 T HN 0.497 nan 8.240 nan 0.000 0.454 144 E N 0.414 120.625 120.200 0.018 0.000 2.107 144 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 144 E C 2.411 179.027 176.600 0.027 0.000 0.982 144 E CA 0.967 57.378 56.400 0.018 0.000 0.809 144 E CB -0.417 29.289 29.700 0.010 0.000 0.756 144 E HN 0.473 nan 8.360 nan 0.000 0.459 145 G N 1.677 110.497 108.800 0.034 0.000 2.421 145 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 145 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 145 G C 1.579 176.559 174.900 0.134 0.000 1.171 145 G CA 0.593 45.738 45.100 0.075 0.000 0.775 145 G HN 0.244 nan 8.290 nan 0.000 0.543 146 I N 1.562 122.179 120.570 0.079 0.000 2.226 146 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 146 I C 2.154 178.273 176.117 0.003 0.000 1.100 146 I CA 1.215 62.508 61.300 -0.013 0.000 1.374 146 I CB -0.698 37.266 38.000 -0.059 0.000 1.057 146 I HN 0.095 nan 8.210 nan 0.000 0.413 147 D N 0.859 121.270 120.400 0.018 0.000 2.123 147 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 147 D C 1.818 178.132 176.300 0.023 0.000 0.992 147 D CA 1.201 55.211 54.000 0.017 0.000 0.833 147 D CB -0.245 40.566 40.800 0.018 0.000 0.954 147 D HN 0.342 nan 8.370 nan 0.000 0.455 148 D N -0.003 120.418 120.400 0.034 0.000 2.123 148 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 148 D C 2.183 178.510 176.300 0.046 0.000 0.992 148 D CA 0.453 54.476 54.000 0.038 0.000 0.833 148 D CB -0.243 40.583 40.800 0.043 0.000 0.954 148 D HN 0.154 nan 8.370 nan 0.000 0.455 149 L N 0.897 122.153 121.223 0.055 0.000 1.988 149 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 149 L C 2.387 179.281 176.870 0.040 0.000 1.071 149 L CA 1.304 56.178 54.840 0.057 0.000 0.744 149 L CB -0.652 41.430 42.059 0.039 0.000 0.893 149 L HN -0.033 nan 8.230 nan 0.000 0.433 150 L N -0.701 120.533 121.223 0.018 0.000 2.079 150 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 150 L C 2.464 179.346 176.870 0.019 0.000 1.081 150 L CA 1.571 56.420 54.840 0.015 0.000 0.752 150 L CB -0.553 41.508 42.059 0.003 0.000 0.896 150 L HN 0.399 nan 8.230 nan 0.000 0.433 151 E N -0.297 119.913 120.200 0.018 0.000 2.158 151 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 151 E C 2.219 178.828 176.600 0.014 0.000 0.982 151 E CA 0.834 57.241 56.400 0.012 0.000 0.823 151 E CB -0.040 29.666 29.700 0.011 0.000 0.766 151 E HN 0.470 nan 8.360 nan 0.000 0.468 152 A N 0.385 123.222 122.820 0.028 0.000 2.119 152 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 152 A C 1.878 179.492 177.584 0.050 0.000 1.153 152 A CA 0.835 52.892 52.037 0.035 0.000 0.692 152 A CB -0.101 18.929 19.000 0.049 0.000 0.799 152 A HN 0.144 nan 8.150 nan 0.000 0.458 153 M N -0.607 119.028 119.600 0.058 0.000 2.333 153 M HA 0.126 4.606 4.480 -0.000 0.000 0.257 153 M C 1.126 177.462 176.300 0.060 0.000 1.078 153 M CA -0.237 55.118 55.300 0.092 0.000 1.005 153 M CB 0.011 32.667 32.600 0.093 0.000 1.444 153 M HN 0.448 nan 8.290 nan 0.000 0.496 154 R N 0.000 120.509 120.500 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 56.094 56.100 -0.010 0.000 0.921 154 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535