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 3i43_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQTVHFQGNP VTVANSIPQA GSKAQTFTLV AKDLSDVTLG QFAGKRKVLN DATA SEQUENCE IFPSIDTGVc AASVRKFNQL ATEIDNTVVL CISADLPFAQ SRFcGAEGLN DATA SEQUENCE NVITLSTFRN AEFLQAYGVA IADGPLKGLA ARAVVVIDEN DNVIFSQLVD DATA SEQUENCE EITTEPDYEA ALAVLKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.572 174.600 -0.046 0.000 1.055 2 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 2 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 3 Q N 0.093 119.861 119.800 -0.054 0.000 2.445 3 Q HA 0.805 5.144 4.340 -0.002 0.000 0.281 3 Q C -1.214 174.742 176.000 -0.073 0.000 1.101 3 Q CA -1.044 54.723 55.803 -0.060 0.000 0.833 3 Q CB 2.360 31.059 28.738 -0.065 0.000 1.416 3 Q HN 0.755 nan 8.270 nan 0.000 0.451 4 T N 0.853 115.354 114.554 -0.088 0.000 2.841 4 T HA 0.572 4.921 4.350 -0.002 0.000 0.285 4 T C -0.522 174.044 174.700 -0.222 0.000 0.991 4 T CA -0.641 61.371 62.100 -0.148 0.000 0.966 4 T CB 1.139 69.926 68.868 -0.134 0.000 0.962 4 T HN 0.483 nan 8.240 nan 0.000 0.438 5 V N 0.037 119.768 119.914 -0.305 0.000 3.184 5 V HA 0.750 4.868 4.120 -0.002 0.000 0.308 5 V C -1.079 174.612 176.094 -0.672 0.000 1.243 5 V CA -0.977 61.129 62.300 -0.325 0.000 1.058 5 V CB 2.001 33.754 31.823 -0.117 0.000 1.183 5 V HN 0.880 nan 8.190 nan 0.000 0.471 6 H N 0.073 119.176 119.070 0.055 0.000 2.717 6 H HA 0.646 5.200 4.556 -0.002 0.000 0.366 6 H C -1.911 173.528 175.328 0.185 0.000 1.132 6 H CA -0.313 55.788 56.048 0.089 0.000 1.180 6 H CB 2.332 32.122 29.762 0.048 0.000 1.678 6 H HN 0.728 nan 8.280 nan 0.000 0.537 7 F N 3.370 123.379 119.950 0.099 0.000 2.539 7 F HA 0.125 4.651 4.527 -0.003 0.000 0.318 7 F C 0.076 175.913 175.800 0.062 0.000 1.135 7 F CA -1.075 56.963 58.000 0.064 0.000 0.915 7 F CB 1.186 40.206 39.000 0.033 0.000 1.176 7 F HN 0.674 nan 8.300 nan 0.000 0.440 8 Q N 3.766 123.217 119.800 -0.581 0.000 2.416 8 Q HA -0.230 4.108 4.340 -0.002 0.000 0.319 8 Q C 0.916 176.823 176.000 -0.154 0.000 1.318 8 Q CA 0.929 56.481 55.803 -0.418 0.000 0.915 8 Q CB -2.568 25.826 28.738 -0.574 0.000 1.184 8 Q HN 1.782 nan 8.270 nan 0.000 0.444 9 G N -0.009 108.767 108.800 -0.041 0.000 2.219 9 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.271 9 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.271 9 G C 0.030 174.967 174.900 0.062 0.000 0.991 9 G CA 0.853 45.947 45.100 -0.009 0.000 0.685 9 G HN 0.689 nan 8.290 nan 0.000 0.531 10 N N 1.345 120.108 118.700 0.104 0.000 2.498 10 N HA 0.555 5.293 4.740 -0.002 0.000 0.287 10 N C -2.416 173.236 175.510 0.236 0.000 1.097 10 N CA -1.379 51.759 53.050 0.146 0.000 0.973 10 N CB 1.604 40.133 38.487 0.070 0.000 1.153 10 N HN 0.093 nan 8.380 nan 0.000 0.472 11 P HA 0.186 nan 4.420 nan 0.000 0.279 11 P C -1.041 176.244 177.300 -0.025 0.000 1.239 11 P CA -0.263 62.849 63.100 0.020 0.000 0.789 11 P CB 1.004 32.741 31.700 0.061 0.000 0.933 12 V N 3.152 122.997 119.914 -0.115 0.000 2.569 12 V HA 0.247 4.365 4.120 -0.002 0.000 0.301 12 V C 0.147 176.185 176.094 -0.093 0.000 1.044 12 V CA -0.430 61.833 62.300 -0.061 0.000 0.874 12 V CB 2.022 33.824 31.823 -0.036 0.000 1.002 12 V HN 0.483 nan 8.190 nan 0.000 0.424 13 T N 4.532 119.050 114.554 -0.060 0.000 2.884 13 T HA 0.506 4.855 4.350 -0.002 0.000 0.298 13 T C -0.161 174.505 174.700 -0.057 0.000 0.998 13 T CA -0.154 61.911 62.100 -0.059 0.000 1.124 13 T CB 1.192 70.036 68.868 -0.040 0.000 0.931 13 T HN 0.395 nan 8.240 nan 0.000 0.531 14 V N 2.384 122.261 119.914 -0.062 0.000 2.540 14 V HA 0.655 4.774 4.120 -0.002 0.000 0.302 14 V C 0.430 176.491 176.094 -0.055 0.000 1.035 14 V CA -1.373 60.891 62.300 -0.059 0.000 0.873 14 V CB 1.552 33.334 31.823 -0.068 0.000 0.992 14 V HN 1.121 nan 8.190 nan 0.000 0.428 15 A N 4.601 127.391 122.820 -0.050 0.000 2.445 15 A HA 0.527 4.846 4.320 -0.002 0.000 0.242 15 A C 0.880 178.430 177.584 -0.056 0.000 1.075 15 A CA 0.197 52.205 52.037 -0.048 0.000 0.777 15 A CB -0.237 18.738 19.000 -0.041 0.000 1.013 15 A HN 1.112 nan 8.150 nan 0.000 0.493 16 N N -0.277 118.391 118.700 -0.053 0.000 1.191 16 N HA -0.192 4.546 4.740 -0.002 0.000 0.120 16 N C -0.211 175.258 175.510 -0.068 0.000 0.826 16 N CA 1.429 54.442 53.050 -0.061 0.000 0.876 16 N CB -1.195 37.250 38.487 -0.070 0.000 1.050 16 N HN 0.941 nan 8.380 nan 0.000 0.603 17 S N -0.175 115.476 115.700 -0.082 0.000 2.572 17 S HA 0.504 4.973 4.470 -0.002 0.000 0.274 17 S C -0.166 174.373 174.600 -0.102 0.000 1.150 17 S CA -0.696 57.454 58.200 -0.084 0.000 0.944 17 S CB 2.121 65.275 63.200 -0.077 0.000 1.071 17 S HN 0.551 nan 8.310 nan 0.000 0.479 18 I N 4.472 124.985 120.570 -0.095 0.000 2.815 18 I HA 0.138 4.307 4.170 -0.002 0.000 0.291 18 I C -2.013 174.037 176.117 -0.112 0.000 1.209 18 I CA -1.509 59.734 61.300 -0.096 0.000 1.431 18 I CB 0.806 38.756 38.000 -0.085 0.000 1.351 18 I HN 0.332 nan 8.210 nan 0.000 0.585 19 P HA 0.043 nan 4.420 nan 0.000 0.268 19 P C -1.351 175.893 177.300 -0.092 0.000 1.205 19 P CA -0.109 62.911 63.100 -0.132 0.000 0.771 19 P CB 0.519 32.118 31.700 -0.169 0.000 0.858 20 Q N 0.659 120.409 119.800 -0.084 0.000 2.226 20 Q HA 0.551 4.890 4.340 -0.002 0.000 0.256 20 Q C -0.029 175.942 176.000 -0.049 0.000 0.962 20 Q CA -0.828 54.929 55.803 -0.076 0.000 0.887 20 Q CB 1.822 30.519 28.738 -0.069 0.000 1.282 20 Q HN 0.525 nan 8.270 nan 0.000 0.449 21 A N 0.235 123.028 122.820 -0.045 0.000 2.531 21 A HA 0.434 4.753 4.320 -0.002 0.000 0.236 21 A C 1.163 178.746 177.584 -0.001 0.000 1.062 21 A CA 1.094 53.128 52.037 -0.005 0.000 0.760 21 A CB -0.387 18.618 19.000 0.007 0.000 0.995 21 A HN 0.982 nan 8.150 nan 0.000 0.501 22 G N 0.782 109.590 108.800 0.014 0.000 2.279 22 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.223 22 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.223 22 G C 0.751 175.653 174.900 0.003 0.000 1.015 22 G CA 0.841 45.946 45.100 0.009 0.000 0.621 22 G HN 2.164 nan 8.290 nan 0.000 0.506 23 S N 0.017 115.713 115.700 -0.006 0.000 2.645 23 S HA 0.689 5.158 4.470 -0.002 0.000 0.266 23 S C -0.031 174.568 174.600 -0.003 0.000 1.258 23 S CA 0.259 58.449 58.200 -0.017 0.000 0.990 23 S CB 2.080 65.254 63.200 -0.043 0.000 0.967 23 S HN 0.674 nan 8.310 nan 0.000 0.556 24 K N 0.917 121.311 120.400 -0.009 0.000 2.234 24 K HA 0.567 4.885 4.320 -0.002 0.000 0.282 24 K C -0.090 176.511 176.600 0.002 0.000 1.039 24 K CA -0.225 56.066 56.287 0.007 0.000 0.928 24 K CB 0.608 33.110 32.500 0.004 0.000 1.039 24 K HN 0.827 nan 8.250 nan 0.000 0.470 25 A N 4.671 127.521 122.820 0.050 0.000 2.520 25 A HA 0.080 4.399 4.320 -0.002 0.000 0.245 25 A C -0.296 177.344 177.584 0.094 0.000 1.072 25 A CA 0.043 52.140 52.037 0.100 0.000 0.761 25 A CB -0.130 19.011 19.000 0.235 0.000 1.004 25 A HN 0.825 nan 8.150 nan 0.000 0.499 26 Q N 1.168 120.987 119.800 0.032 0.000 2.373 26 Q HA 0.307 4.645 4.340 -0.002 0.000 0.255 26 Q C 0.805 176.975 176.000 0.283 0.000 0.980 26 Q CA 0.249 56.105 55.803 0.088 0.000 0.882 26 Q CB 0.642 29.369 28.738 -0.018 0.000 1.249 26 Q HN 0.871 nan 8.270 nan 0.000 0.438 27 T N -0.440 114.213 114.554 0.165 0.000 2.860 27 T HA 0.460 4.809 4.350 -0.002 0.000 0.299 27 T C -0.281 174.581 174.700 0.269 0.000 1.045 27 T CA -0.490 61.663 62.100 0.089 0.000 1.071 27 T CB 0.234 69.116 68.868 0.023 0.000 0.985 27 T HN 0.454 nan 8.240 nan 0.000 0.537 28 F N -2.264 117.809 119.950 0.205 0.000 2.668 28 F HA 0.723 5.248 4.527 -0.002 0.000 0.309 28 F C -1.061 174.793 175.800 0.090 0.000 1.117 28 F CA -1.226 56.891 58.000 0.196 0.000 0.951 28 F CB 1.124 40.316 39.000 0.319 0.000 1.323 28 F HN 0.608 nan 8.300 nan 0.000 0.451 29 T N 3.351 118.118 114.554 0.354 0.000 2.824 29 T HA 0.782 5.130 4.350 -0.002 0.000 0.282 29 T C -0.657 174.136 174.700 0.154 0.000 0.993 29 T CA -0.475 61.748 62.100 0.206 0.000 0.967 29 T CB 1.403 70.317 68.868 0.078 0.000 0.960 29 T HN 0.652 nan 8.240 nan 0.000 0.441 30 L N 1.695 122.984 121.223 0.110 0.000 2.250 30 L HA 0.807 5.146 4.340 -0.002 0.000 0.252 30 L C -0.922 175.933 176.870 -0.025 0.000 1.054 30 L CA -1.378 53.434 54.840 -0.047 0.000 0.856 30 L CB 1.939 43.886 42.059 -0.187 0.000 1.443 30 L HN 0.294 nan 8.230 nan 0.000 0.427 31 V N 0.565 120.455 119.914 -0.039 0.000 2.495 31 V HA 0.665 4.784 4.120 -0.002 0.000 0.298 31 V C 0.209 176.316 176.094 0.021 0.000 1.031 31 V CA -0.636 61.670 62.300 0.010 0.000 0.871 31 V CB 1.446 33.312 31.823 0.070 0.000 0.988 31 V HN 0.827 nan 8.190 nan 0.000 0.432 32 A N 4.066 126.897 122.820 0.019 0.000 2.272 32 A HA 0.438 4.756 4.320 -0.002 0.000 0.275 32 A C 1.296 178.866 177.584 -0.024 0.000 1.096 32 A CA -0.052 51.992 52.037 0.010 0.000 0.822 32 A CB 0.316 19.333 19.000 0.027 0.000 1.088 32 A HN 1.025 nan 8.150 nan 0.000 0.495 33 K N -0.290 120.092 120.400 -0.030 0.000 2.280 33 K HA -0.153 4.166 4.320 -0.002 0.000 0.202 33 K C 0.161 176.715 176.600 -0.077 0.000 1.047 33 K CA 1.784 58.032 56.287 -0.066 0.000 0.942 33 K CB -0.154 32.327 32.500 -0.031 0.000 0.739 33 K HN 0.653 nan 8.250 nan 0.000 0.457 34 D N 1.425 121.803 120.400 -0.038 0.000 2.342 34 D HA -0.006 4.632 4.640 -0.002 0.000 0.221 34 D C 0.649 176.935 176.300 -0.023 0.000 1.101 34 D CA -0.155 53.830 54.000 -0.024 0.000 0.837 34 D CB -0.191 40.609 40.800 0.000 0.000 0.938 34 D HN 0.380 nan 8.370 nan 0.000 0.508 35 L N -0.528 120.670 121.223 -0.041 0.000 4.759 35 L HA -0.230 4.109 4.340 -0.002 0.000 0.419 35 L C 0.281 177.165 176.870 0.023 0.000 1.093 35 L CA 0.560 55.400 54.840 0.001 0.000 1.037 35 L CB -2.559 39.505 42.059 0.008 0.000 2.095 35 L HN 0.260 nan 8.230 nan 0.000 0.739 36 S N -1.168 114.538 115.700 0.011 0.000 2.617 36 S HA 0.501 4.970 4.470 -0.002 0.000 0.269 36 S C 0.042 174.645 174.600 0.005 0.000 1.292 36 S CA -0.923 57.282 58.200 0.007 0.000 1.010 36 S CB 1.841 65.041 63.200 0.002 0.000 0.944 36 S HN 0.129 nan 8.310 nan 0.000 0.536 37 D N 0.741 121.138 120.400 -0.004 0.000 2.210 37 D HA 0.508 5.147 4.640 -0.002 0.000 0.249 37 D C -0.715 175.582 176.300 -0.005 0.000 1.078 37 D CA -0.215 53.781 54.000 -0.007 0.000 0.875 37 D CB 1.608 42.399 40.800 -0.015 0.000 1.175 37 D HN 0.346 nan 8.370 nan 0.000 0.440 38 V N 1.983 121.909 119.914 0.020 0.000 2.588 38 V HA 0.459 4.578 4.120 -0.002 0.000 0.304 38 V C 0.345 176.473 176.094 0.057 0.000 1.042 38 V CA -0.674 61.644 62.300 0.031 0.000 0.877 38 V CB 1.977 33.868 31.823 0.113 0.000 0.996 38 V HN 0.721 nan 8.190 nan 0.000 0.425 39 T N 1.545 116.073 114.554 -0.045 0.000 2.932 39 T HA 0.519 4.868 4.350 -0.002 0.000 0.289 39 T C 0.735 175.320 174.700 -0.193 0.000 1.039 39 T CA -0.588 61.446 62.100 -0.110 0.000 1.024 39 T CB 1.797 70.591 68.868 -0.124 0.000 1.090 39 T HN 0.347 nan 8.240 nan 0.000 0.496 40 L N 2.096 123.026 121.223 -0.488 0.000 2.079 40 L HA 0.172 4.511 4.340 -0.002 0.000 0.210 40 L C 2.447 179.252 176.870 -0.108 0.000 1.081 40 L CA 2.535 57.128 54.840 -0.412 0.000 0.752 40 L CB -1.266 40.308 42.059 -0.808 0.000 0.896 40 L HN 0.976 nan 8.230 nan 0.000 0.433 41 G N -1.527 107.179 108.800 -0.157 0.000 2.498 41 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.219 41 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.219 41 G C 1.397 176.201 174.900 -0.160 0.000 1.119 41 G CA 0.590 45.623 45.100 -0.112 0.000 0.766 41 G HN 0.587 nan 8.290 nan 0.000 0.552 42 Q N -0.886 118.732 119.800 -0.303 0.000 2.488 42 Q HA 0.060 4.399 4.340 -0.002 0.000 0.211 42 Q C 0.646 176.267 176.000 -0.632 0.000 0.967 42 Q CA 0.411 55.919 55.803 -0.492 0.000 0.926 42 Q CB 0.001 28.345 28.738 -0.658 0.000 0.992 42 Q HN 0.590 nan 8.270 nan 0.000 0.506 43 F N -0.338 119.595 119.950 -0.029 0.000 2.668 43 F HA 0.349 4.875 4.527 -0.003 0.000 0.301 43 F C 0.584 176.381 175.800 -0.005 0.000 1.106 43 F CA -0.952 57.043 58.000 -0.007 0.000 1.289 43 F CB -0.012 38.993 39.000 0.009 0.000 1.006 43 F HN -0.167 nan 8.300 nan 0.000 0.535 44 A N 0.349 123.213 122.820 0.074 0.000 2.567 44 A HA 0.371 4.690 4.320 -0.002 0.000 0.240 44 A C 1.639 179.260 177.584 0.061 0.000 1.053 44 A CA 1.054 53.122 52.037 0.052 0.000 0.755 44 A CB -0.698 18.306 19.000 0.007 0.000 0.978 44 A HN 1.109 nan 8.150 nan 0.000 0.507 45 G N 1.855 110.691 108.800 0.061 0.000 2.205 45 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.261 45 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.261 45 G C 0.315 175.252 174.900 0.061 0.000 0.980 45 G CA 0.832 45.964 45.100 0.052 0.000 0.632 45 G HN 0.869 nan 8.290 nan 0.000 0.533 46 K N 0.485 120.937 120.400 0.087 0.000 2.087 46 K HA 0.565 4.883 4.320 -0.002 0.000 0.255 46 K C 0.562 177.203 176.600 0.068 0.000 0.988 46 K CA -0.885 55.450 56.287 0.080 0.000 0.915 46 K CB 0.807 33.375 32.500 0.113 0.000 1.043 46 K HN 0.101 nan 8.250 nan 0.000 0.457 47 R N 1.977 122.505 120.500 0.046 0.000 2.441 47 R HA 0.224 4.563 4.340 -0.002 0.000 0.284 47 R C -0.572 175.743 176.300 0.026 0.000 1.070 47 R CA -0.430 55.696 56.100 0.044 0.000 1.047 47 R CB 0.625 30.946 30.300 0.034 0.000 1.016 47 R HN 0.446 nan 8.270 nan 0.000 0.477 48 K N 0.948 121.373 120.400 0.041 0.000 2.397 48 K HA 0.339 4.658 4.320 -0.002 0.000 0.253 48 K C -0.927 175.710 176.600 0.061 0.000 0.932 48 K CA -0.593 55.699 56.287 0.009 0.000 0.795 48 K CB 2.434 34.948 32.500 0.024 0.000 1.159 48 K HN 0.198 nan 8.250 nan 0.000 0.424 49 V N 4.373 124.316 119.914 0.048 0.000 2.370 49 V HA 0.313 4.432 4.120 -0.002 0.000 0.279 49 V C -0.298 175.862 176.094 0.110 0.000 1.029 49 V CA -0.865 61.511 62.300 0.126 0.000 0.870 49 V CB 0.718 32.650 31.823 0.182 0.000 0.984 49 V HN 0.595 nan 8.190 nan 0.000 0.451 50 L N 4.718 126.018 121.223 0.128 0.000 2.295 50 L HA 0.429 4.767 4.340 -0.002 0.000 0.288 50 L C 0.180 177.106 176.870 0.092 0.000 1.079 50 L CA -0.093 54.794 54.840 0.078 0.000 0.830 50 L CB 0.363 42.453 42.059 0.053 0.000 1.200 50 L HN 0.556 nan 8.230 nan 0.000 0.438 51 N N 5.043 123.804 118.700 0.102 0.000 2.621 51 N HA 0.437 5.176 4.740 -0.002 0.000 0.237 51 N C -0.915 174.567 175.510 -0.047 0.000 0.997 51 N CA -0.272 52.824 53.050 0.076 0.000 0.918 51 N CB 0.699 39.374 38.487 0.313 0.000 1.122 51 N HN 0.436 nan 8.380 nan 0.000 0.510 52 I N 3.501 123.922 120.570 -0.248 0.000 2.354 52 I HA 0.406 4.574 4.170 -0.002 0.000 0.292 52 I C -0.622 175.281 176.117 -0.357 0.000 0.989 52 I CA -0.612 60.602 61.300 -0.145 0.000 1.188 52 I CB 0.696 38.673 38.000 -0.038 0.000 1.342 52 I HN 0.231 nan 8.210 nan 0.000 0.457 53 F N 6.514 126.451 119.950 -0.022 0.000 2.563 53 F HA 0.446 4.971 4.527 -0.002 0.000 0.316 53 F C -1.755 174.016 175.800 -0.048 0.000 1.076 53 F CA -1.902 56.080 58.000 -0.031 0.000 0.921 53 F CB 1.278 40.247 39.000 -0.051 0.000 1.209 53 F HN 0.251 nan 8.300 nan 0.000 0.462 54 P HA -0.070 nan 4.420 nan 0.000 0.216 54 P C -0.126 177.195 177.300 0.035 0.000 1.153 54 P CA 1.126 64.248 63.100 0.037 0.000 0.848 54 P CB 0.370 32.048 31.700 -0.037 0.000 0.787 55 S N -1.652 114.083 115.700 0.058 0.000 2.537 55 S HA 0.455 4.923 4.470 -0.002 0.000 0.270 55 S C 0.020 174.559 174.600 -0.102 0.000 1.142 55 S CA -0.764 57.425 58.200 -0.018 0.000 0.870 55 S CB 0.551 63.737 63.200 -0.023 0.000 1.112 55 S HN 0.024 nan 8.310 nan 0.000 0.466 56 I N 0.244 120.663 120.570 -0.251 0.000 3.914 56 I HA 0.555 4.724 4.170 -0.002 0.000 0.333 56 I C 0.133 176.137 176.117 -0.187 0.000 1.449 56 I CA -0.052 60.979 61.300 -0.448 0.000 1.135 56 I CB 0.185 37.506 38.000 -1.133 0.000 1.073 56 I HN 0.394 nan 8.210 nan 0.000 0.401 57 D N 1.582 121.929 120.400 -0.090 0.000 3.010 57 D HA 0.106 4.745 4.640 -0.002 0.000 0.347 57 D C 1.303 177.605 176.300 0.004 0.000 1.340 57 D CA 0.224 54.209 54.000 -0.025 0.000 0.858 57 D CB 0.511 41.293 40.800 -0.031 0.000 1.111 57 D HN 0.342 nan 8.370 nan 0.000 0.482 58 T N -3.655 110.910 114.554 0.019 0.000 3.060 58 T HA 0.305 4.653 4.350 -0.002 0.000 0.249 58 T C 1.713 176.437 174.700 0.040 0.000 1.079 58 T CA 0.478 62.599 62.100 0.035 0.000 1.013 58 T CB 0.335 69.234 68.868 0.052 0.000 0.975 58 T HN 0.242 nan 8.240 nan 0.000 0.518 59 G N 0.716 109.539 108.800 0.040 0.000 2.184 59 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.264 59 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.264 59 G C 0.009 174.931 174.900 0.036 0.000 0.975 59 G CA 0.124 45.245 45.100 0.035 0.000 0.642 59 G HN 0.793 nan 8.290 nan 0.000 0.536 60 V N -0.015 119.926 119.914 0.045 0.000 2.540 60 V HA 0.568 4.687 4.120 -0.002 0.000 0.302 60 V C 0.427 176.549 176.094 0.046 0.000 1.035 60 V CA -0.536 61.790 62.300 0.044 0.000 0.873 60 V CB 1.879 33.734 31.823 0.053 0.000 0.992 60 V HN 0.459 nan 8.190 nan 0.000 0.428 61 c N 5.933 124.549 118.600 0.027 0.000 2.146 61 c HA 0.722 5.291 4.570 -0.002 0.000 0.338 61 c C 1.047 175.149 174.090 0.021 0.000 1.074 61 c CA -0.771 55.563 56.329 0.008 0.000 1.527 61 c CB -1.244 41.248 42.510 -0.029 0.000 1.915 61 c HN 1.005 nan 8.230 nan 0.000 0.453 62 A N 4.423 127.275 122.820 0.054 0.000 2.492 62 A HA 0.489 4.808 4.320 -0.002 0.000 0.254 62 A C 1.383 179.003 177.584 0.059 0.000 1.091 62 A CA 0.594 52.676 52.037 0.076 0.000 0.768 62 A CB 0.350 19.426 19.000 0.127 0.000 1.028 62 A HN 1.441 nan 8.150 nan 0.000 0.498 63 A N 2.675 125.523 122.820 0.046 0.000 1.948 63 A HA -0.137 4.181 4.320 -0.002 0.000 0.220 63 A C 2.397 180.008 177.584 0.046 0.000 1.177 63 A CA 2.395 54.450 52.037 0.029 0.000 0.636 63 A CB -0.928 18.087 19.000 0.026 0.000 0.815 63 A HN 1.612 nan 8.150 nan 0.000 0.449 64 S N -0.485 115.272 115.700 0.096 0.000 2.423 64 S HA -0.087 4.382 4.470 -0.002 0.000 0.231 64 S C 1.691 176.355 174.600 0.107 0.000 1.014 64 S CA 1.196 59.473 58.200 0.127 0.000 0.965 64 S CB -0.812 62.537 63.200 0.247 0.000 0.785 64 S HN 0.261 nan 8.310 nan 0.000 0.495 65 V N 2.423 122.438 119.914 0.169 0.000 2.237 65 V HA -0.144 3.975 4.120 -0.002 0.000 0.245 65 V C 2.906 179.060 176.094 0.099 0.000 1.046 65 V CA 2.228 64.664 62.300 0.226 0.000 1.007 65 V CB -0.779 31.203 31.823 0.266 0.000 0.638 65 V HN 0.501 nan 8.190 nan 0.000 0.445 66 R N 0.161 120.655 120.500 -0.011 0.000 2.115 66 R HA -0.210 4.129 4.340 -0.002 0.000 0.230 66 R C 2.324 178.585 176.300 -0.064 0.000 1.111 66 R CA 1.670 57.726 56.100 -0.073 0.000 0.976 66 R CB -0.180 30.045 30.300 -0.125 0.000 0.870 66 R HN 0.366 nan 8.270 nan 0.000 0.445 67 K N 0.353 120.724 120.400 -0.048 0.000 2.032 67 K HA -0.196 4.122 4.320 -0.002 0.000 0.209 67 K C 1.688 178.230 176.600 -0.097 0.000 1.048 67 K CA 1.786 58.036 56.287 -0.061 0.000 0.927 67 K CB -0.715 31.765 32.500 -0.033 0.000 0.712 67 K HN 0.203 nan 8.250 nan 0.000 0.441 68 F N 1.460 121.209 119.950 -0.335 0.000 2.102 68 F HA -0.167 4.358 4.527 -0.003 0.000 0.298 68 F C 1.563 177.230 175.800 -0.221 0.000 1.105 68 F CA 1.695 59.432 58.000 -0.439 0.000 1.239 68 F CB -0.580 37.799 39.000 -1.034 0.000 0.991 68 F HN 0.133 nan 8.300 nan 0.000 0.474 69 N N 0.577 119.129 118.700 -0.247 0.000 2.104 69 N HA -0.247 4.492 4.740 -0.002 0.000 0.190 69 N C 1.897 177.242 175.510 -0.276 0.000 1.024 69 N CA 1.593 54.487 53.050 -0.260 0.000 0.853 69 N CB -0.711 37.753 38.487 -0.038 0.000 1.008 69 N HN 0.565 nan 8.380 nan 0.000 0.424 70 Q N 0.350 120.027 119.800 -0.205 0.000 2.046 70 Q HA 0.002 4.340 4.340 -0.002 0.000 0.200 70 Q C 2.026 177.912 176.000 -0.191 0.000 0.975 70 Q CA 0.924 56.629 55.803 -0.164 0.000 0.836 70 Q CB -0.027 28.643 28.738 -0.114 0.000 0.896 70 Q HN 0.319 nan 8.270 nan 0.000 0.428 71 L N 0.143 121.228 121.223 -0.230 0.000 2.046 71 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 71 L C 2.592 179.305 176.870 -0.262 0.000 1.077 71 L CA 0.985 55.703 54.840 -0.203 0.000 0.747 71 L CB -0.646 41.322 42.059 -0.152 0.000 0.896 71 L HN 0.307 nan 8.230 nan 0.000 0.432 72 A N 0.210 122.753 122.820 -0.462 0.000 1.902 72 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 72 A C 2.351 179.786 177.584 -0.248 0.000 1.181 72 A CA 2.320 54.091 52.037 -0.444 0.000 0.623 72 A CB -0.970 17.562 19.000 -0.779 0.000 0.818 72 A HN 0.517 nan 8.150 nan 0.000 0.443 73 T N -2.775 111.648 114.554 -0.218 0.000 3.100 73 T HA 0.123 4.472 4.350 -0.002 0.000 0.253 73 T C 1.195 175.837 174.700 -0.097 0.000 1.118 73 T CA 0.995 63.016 62.100 -0.132 0.000 1.058 73 T CB -0.052 68.750 68.868 -0.111 0.000 0.953 73 T HN 0.587 nan 8.240 nan 0.000 0.515 74 E N 0.621 120.757 120.200 -0.106 0.000 2.358 74 E HA 0.182 4.530 4.350 -0.002 0.000 0.195 74 E C 0.108 176.671 176.600 -0.061 0.000 1.010 74 E CA 0.101 56.457 56.400 -0.074 0.000 0.856 74 E CB -0.090 29.567 29.700 -0.072 0.000 0.795 74 E HN 0.632 nan 8.360 nan 0.000 0.504 75 I N 2.063 122.590 120.570 -0.071 0.000 2.471 75 I HA -0.010 4.159 4.170 -0.002 0.000 0.286 75 I C 0.329 176.423 176.117 -0.038 0.000 1.079 75 I CA -0.389 60.880 61.300 -0.050 0.000 1.398 75 I CB 0.526 38.493 38.000 -0.055 0.000 1.403 75 I HN -0.095 nan 8.210 nan 0.000 0.530 76 D N 4.638 125.024 120.400 -0.023 0.000 2.449 76 D HA -0.063 4.576 4.640 -0.002 0.000 0.236 76 D C 0.784 177.079 176.300 -0.008 0.000 1.149 76 D CA 0.889 54.881 54.000 -0.014 0.000 0.878 76 D CB 0.309 41.104 40.800 -0.007 0.000 1.198 76 D HN 0.622 nan 8.370 nan 0.000 0.446 77 N N 0.660 119.359 118.700 -0.001 0.000 2.747 77 N HA -0.184 4.554 4.740 -0.002 0.000 0.249 77 N C -1.440 174.076 175.510 0.010 0.000 1.107 77 N CA 1.116 54.173 53.050 0.012 0.000 0.707 77 N CB -0.990 37.507 38.487 0.017 0.000 1.054 77 N HN 0.296 nan 8.380 nan 0.000 0.555 78 T N -0.451 114.098 114.554 -0.009 0.000 2.829 78 T HA 0.645 4.994 4.350 -0.002 0.000 0.280 78 T C -0.559 174.116 174.700 -0.042 0.000 0.999 78 T CA -0.425 61.659 62.100 -0.028 0.000 0.983 78 T CB 2.357 71.194 68.868 -0.051 0.000 0.968 78 T HN 0.107 nan 8.240 nan 0.000 0.446 79 V N 3.475 123.348 119.914 -0.068 0.000 2.823 79 V HA 0.760 4.879 4.120 -0.002 0.000 0.312 79 V C -1.180 174.836 176.094 -0.131 0.000 1.072 79 V CA -0.568 61.660 62.300 -0.120 0.000 0.937 79 V CB 2.041 33.739 31.823 -0.208 0.000 1.013 79 V HN 0.719 nan 8.190 nan 0.000 0.430 80 V N 7.211 127.063 119.914 -0.105 0.000 2.448 80 V HA 0.500 4.618 4.120 -0.002 0.000 0.295 80 V C -0.346 175.723 176.094 -0.042 0.000 1.025 80 V CA -0.525 61.748 62.300 -0.045 0.000 0.859 80 V CB 1.572 33.389 31.823 -0.010 0.000 0.988 80 V HN 0.695 nan 8.190 nan 0.000 0.431 81 L N 4.338 125.540 121.223 -0.036 0.000 2.277 81 L HA 0.433 4.772 4.340 -0.002 0.000 0.284 81 L C -0.493 176.399 176.870 0.036 0.000 1.028 81 L CA -0.243 54.569 54.840 -0.046 0.000 0.835 81 L CB 1.242 43.236 42.059 -0.109 0.000 1.215 81 L HN 0.586 nan 8.230 nan 0.000 0.425 82 C N 5.280 124.629 119.300 0.082 0.000 2.349 82 C HA 0.505 4.964 4.460 -0.002 0.000 0.348 82 C C 0.533 175.538 174.990 0.025 0.000 1.223 82 C CA -0.432 58.682 59.018 0.160 0.000 1.746 82 C CB -0.923 26.914 27.740 0.162 0.000 2.360 82 C HN 0.554 nan 8.230 nan 0.000 0.533 83 I N 3.960 124.566 120.570 0.061 0.000 2.530 83 I HA 0.642 4.811 4.170 -0.002 0.000 0.297 83 I C 0.243 176.368 176.117 0.014 0.000 1.011 83 I CA 0.406 61.661 61.300 -0.076 0.000 1.107 83 I CB 1.850 39.708 38.000 -0.235 0.000 1.285 83 I HN 0.760 nan 8.210 nan 0.000 0.436 84 S N 3.502 119.173 115.700 -0.047 0.000 2.661 84 S HA 0.626 5.094 4.470 -0.002 0.000 0.268 84 S C 0.017 174.608 174.600 -0.015 0.000 1.162 84 S CA -0.145 58.052 58.200 -0.004 0.000 0.817 84 S CB 1.376 64.561 63.200 -0.025 0.000 1.141 84 S HN 0.652 nan 8.310 nan 0.000 0.477 85 A N 0.214 123.040 122.820 0.011 0.000 2.208 85 A HA 0.250 4.568 4.320 -0.002 0.000 0.209 85 A C 0.380 177.980 177.584 0.028 0.000 1.161 85 A CA 0.117 52.176 52.037 0.037 0.000 0.782 85 A CB -0.845 18.179 19.000 0.041 0.000 0.816 85 A HN 0.775 nan 8.150 nan 0.000 0.477 86 D N 0.558 120.947 120.400 -0.019 0.000 2.472 86 D HA 0.132 4.771 4.640 -0.002 0.000 0.237 86 D C 0.158 176.422 176.300 -0.059 0.000 1.141 86 D CA 0.390 54.364 54.000 -0.044 0.000 0.875 86 D CB 0.790 41.541 40.800 -0.083 0.000 1.192 86 D HN 0.232 nan 8.370 nan 0.000 0.450 87 L N 3.024 124.184 121.223 -0.105 0.000 2.473 87 L HA 0.002 4.341 4.340 -0.002 0.000 0.268 87 L C -1.096 175.614 176.870 -0.265 0.000 1.215 87 L CA -1.339 53.338 54.840 -0.271 0.000 0.823 87 L CB 0.061 41.958 42.059 -0.270 0.000 1.099 87 L HN 0.156 nan 8.230 nan 0.000 0.483 88 P HA -0.202 nan 4.420 nan 0.000 0.216 88 P C 1.342 178.430 177.300 -0.353 0.000 1.150 88 P CA 1.631 64.501 63.100 -0.384 0.000 0.843 88 P CB 0.076 31.499 31.700 -0.462 0.000 0.787 89 F N -0.333 119.548 119.950 -0.114 0.000 2.161 89 F HA -0.192 4.335 4.527 0.001 0.000 0.300 89 F C 2.415 178.177 175.800 -0.062 0.000 1.089 89 F CA 1.118 59.069 58.000 -0.081 0.000 1.282 89 F CB -1.174 37.767 39.000 -0.098 0.000 1.010 89 F HN -0.079 nan 8.300 nan 0.000 0.485 90 A N -0.557 122.315 122.820 0.087 0.000 2.021 90 A HA -0.097 4.221 4.320 -0.002 0.000 0.216 90 A C 2.063 179.641 177.584 -0.009 0.000 1.163 90 A CA 0.759 52.816 52.037 0.033 0.000 0.676 90 A CB -0.462 18.543 19.000 0.008 0.000 0.818 90 A HN 0.420 nan 8.150 nan 0.000 0.453 91 Q N 0.226 119.994 119.800 -0.053 0.000 2.311 91 Q HA -0.080 4.258 4.340 -0.002 0.000 0.203 91 Q C 2.179 178.181 176.000 0.003 0.000 0.954 91 Q CA 1.168 56.924 55.803 -0.079 0.000 0.885 91 Q CB -0.147 28.514 28.738 -0.128 0.000 0.963 91 Q HN 0.821 nan 8.270 nan 0.000 0.471 92 S N 0.488 116.194 115.700 0.010 0.000 2.440 92 S HA -0.078 4.390 4.470 -0.002 0.000 0.238 92 S C 1.589 176.227 174.600 0.063 0.000 1.010 92 S CA 0.683 58.903 58.200 0.034 0.000 0.972 92 S CB 0.053 63.272 63.200 0.032 0.000 0.774 92 S HN 0.170 nan 8.310 nan 0.000 0.501 93 R N 0.308 120.853 120.500 0.076 0.000 2.609 93 R HA 0.376 4.714 4.340 -0.002 0.000 0.326 93 R C -0.479 175.896 176.300 0.124 0.000 1.090 93 R CA -0.593 55.553 56.100 0.076 0.000 1.072 93 R CB -0.736 29.596 30.300 0.053 0.000 1.330 93 R HN 0.443 nan 8.270 nan 0.000 0.572 94 F N 1.145 121.069 119.950 -0.044 0.000 2.602 94 F HA -0.133 4.393 4.527 -0.002 0.000 0.367 94 F C 1.664 177.432 175.800 -0.053 0.000 1.126 94 F CA -0.708 57.252 58.000 -0.065 0.000 1.321 94 F CB 0.720 39.669 39.000 -0.084 0.000 1.094 94 F HN 0.199 nan 8.300 nan 0.000 0.594 95 c N 2.834 121.102 118.600 -0.552 0.000 2.527 95 c HA 0.296 4.865 4.570 -0.002 0.000 0.280 95 c C 2.443 176.088 174.090 -0.742 0.000 1.353 95 c CA 0.533 56.565 56.329 -0.496 0.000 1.749 95 c CB -1.228 41.103 42.510 -0.299 0.000 2.088 95 c HN 0.876 nan 8.230 nan 0.000 0.508 96 G N 0.667 108.523 108.800 -1.573 0.000 2.498 96 G HA2 0.214 4.173 3.960 -0.002 0.000 0.219 96 G HA3 0.214 4.173 3.960 -0.002 0.000 0.219 96 G C 1.634 176.231 174.900 -0.505 0.000 1.119 96 G CA 1.040 45.525 45.100 -1.025 0.000 0.766 96 G HN 0.904 nan 8.290 nan 0.000 0.552 97 A N 0.081 122.630 122.820 -0.453 0.000 2.343 97 A HA 0.362 4.681 4.320 -0.002 0.000 0.223 97 A C 1.010 178.538 177.584 -0.093 0.000 1.214 97 A CA 0.249 52.233 52.037 -0.089 0.000 0.900 97 A CB -0.044 19.033 19.000 0.129 0.000 0.942 97 A HN 0.483 nan 8.150 nan 0.000 0.507 98 E N 0.065 120.172 120.200 -0.155 0.000 2.351 98 E HA 0.371 4.720 4.350 -0.002 0.000 0.266 98 E C 0.836 177.387 176.600 -0.080 0.000 1.031 98 E CA 0.357 56.699 56.400 -0.095 0.000 0.911 98 E CB -0.030 29.608 29.700 -0.103 0.000 0.986 98 E HN 0.797 nan 8.360 nan 0.000 0.446 99 G N 3.648 112.418 108.800 -0.051 0.000 2.157 99 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.248 99 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.248 99 G C -0.045 174.829 174.900 -0.043 0.000 0.979 99 G CA 0.193 45.267 45.100 -0.044 0.000 0.650 99 G HN 0.497 nan 8.290 nan 0.000 0.529 100 L N 1.209 122.406 121.223 -0.044 0.000 2.343 100 L HA 0.408 4.747 4.340 -0.002 0.000 0.278 100 L C 0.242 177.097 176.870 -0.025 0.000 0.996 100 L CA -1.036 53.778 54.840 -0.043 0.000 0.831 100 L CB 1.295 43.319 42.059 -0.058 0.000 1.232 100 L HN 0.044 nan 8.230 nan 0.000 0.413 101 N N 2.908 121.596 118.700 -0.021 0.000 2.381 101 N HA 0.007 4.745 4.740 -0.002 0.000 0.241 101 N C 0.382 175.885 175.510 -0.013 0.000 1.279 101 N CA 0.343 53.388 53.050 -0.009 0.000 0.896 101 N CB 0.486 38.970 38.487 -0.005 0.000 1.118 101 N HN 0.623 nan 8.380 nan 0.000 0.438 102 N N -1.021 117.681 118.700 0.004 0.000 2.741 102 N HA -0.171 4.568 4.740 -0.002 0.000 0.251 102 N C -1.190 174.309 175.510 -0.019 0.000 1.112 102 N CA 0.491 53.541 53.050 -0.000 0.000 0.750 102 N CB -1.198 37.282 38.487 -0.011 0.000 1.119 102 N HN 0.184 nan 8.380 nan 0.000 0.561 103 V N 1.560 121.472 119.914 -0.003 0.000 2.378 103 V HA 0.555 4.673 4.120 -0.002 0.000 0.288 103 V C 0.512 176.634 176.094 0.047 0.000 1.016 103 V CA -0.496 61.813 62.300 0.015 0.000 0.840 103 V CB 2.060 33.895 31.823 0.019 0.000 0.994 103 V HN 0.059 nan 8.190 nan 0.000 0.431 104 I N 4.048 124.646 120.570 0.047 0.000 2.545 104 I HA 0.494 4.663 4.170 -0.002 0.000 0.292 104 I C 0.302 176.452 176.117 0.055 0.000 1.040 104 I CA -0.471 60.865 61.300 0.060 0.000 1.068 104 I CB 2.719 40.763 38.000 0.072 0.000 1.251 104 I HN 0.672 nan 8.210 nan 0.000 0.424 105 T N 4.786 119.369 114.554 0.049 0.000 2.875 105 T HA 0.786 5.135 4.350 -0.002 0.000 0.284 105 T C -0.584 174.100 174.700 -0.027 0.000 0.995 105 T CA -0.663 61.432 62.100 -0.007 0.000 1.060 105 T CB 1.443 70.288 68.868 -0.038 0.000 0.967 105 T HN 0.383 nan 8.240 nan 0.000 0.476 106 L N 1.781 122.962 121.223 -0.069 0.000 2.431 106 L HA 0.637 4.975 4.340 -0.002 0.000 0.266 106 L C -0.080 176.723 176.870 -0.111 0.000 0.978 106 L CA -0.993 53.799 54.840 -0.081 0.000 0.822 106 L CB 2.490 44.482 42.059 -0.111 0.000 1.310 106 L HN 0.791 nan 8.230 nan 0.000 0.409 107 S N -0.596 115.067 115.700 -0.061 0.000 2.537 107 S HA 0.413 4.881 4.470 -0.002 0.000 0.301 107 S C 0.691 175.270 174.600 -0.036 0.000 1.092 107 S CA -0.132 58.066 58.200 -0.004 0.000 1.048 107 S CB 1.557 64.847 63.200 0.150 0.000 1.053 107 S HN 0.752 nan 8.310 nan 0.000 0.501 108 T N 1.640 116.178 114.554 -0.027 0.000 3.144 108 T HA 0.081 4.430 4.350 -0.002 0.000 0.249 108 T C 1.397 176.093 174.700 -0.007 0.000 1.089 108 T CA 0.192 62.264 62.100 -0.048 0.000 0.989 108 T CB -0.830 68.041 68.868 0.005 0.000 0.992 108 T HN 0.701 nan 8.240 nan 0.000 0.540 109 F N 2.745 122.671 119.950 -0.041 0.000 2.333 109 F HA 0.099 4.625 4.527 -0.002 0.000 0.300 109 F C 1.767 177.567 175.800 -0.000 0.000 1.083 109 F CA 0.465 58.456 58.000 -0.015 0.000 1.395 109 F CB -0.398 38.593 39.000 -0.016 0.000 1.056 109 F HN 0.243 nan 8.300 nan 0.000 0.529 110 R N 0.158 120.162 120.500 -0.826 0.000 2.629 110 R HA 0.366 4.705 4.340 -0.002 0.000 0.386 110 R C -0.887 175.250 176.300 -0.272 0.000 1.071 110 R CA -0.190 55.580 56.100 -0.550 0.000 1.104 110 R CB -0.893 28.968 30.300 -0.732 0.000 1.370 110 R HN 0.264 nan 8.270 nan 0.000 0.574 111 N N 0.203 118.799 118.700 -0.173 0.000 2.622 111 N HA 0.184 4.922 4.740 -0.002 0.000 0.293 111 N C 0.250 175.784 175.510 0.039 0.000 1.788 111 N CA -0.024 52.995 53.050 -0.051 0.000 0.860 111 N CB 1.643 40.098 38.487 -0.053 0.000 1.388 111 N HN 0.275 nan 8.380 nan 0.000 0.496 112 A N 1.035 123.871 122.820 0.028 0.000 2.076 112 A HA -0.214 4.104 4.320 -0.002 0.000 0.220 112 A C 2.133 179.768 177.584 0.084 0.000 1.160 112 A CA 1.327 53.400 52.037 0.061 0.000 0.653 112 A CB -0.228 18.794 19.000 0.037 0.000 0.801 112 A HN 0.533 nan 8.150 nan 0.000 0.455 113 E N -0.465 119.786 120.200 0.085 0.000 2.265 113 E HA -0.237 4.111 4.350 -0.002 0.000 0.196 113 E C 1.723 178.402 176.600 0.133 0.000 0.996 113 E CA 1.314 57.766 56.400 0.088 0.000 0.832 113 E CB -0.789 28.960 29.700 0.083 0.000 0.756 113 E HN 0.634 nan 8.360 nan 0.000 0.491 114 F N 1.975 121.952 119.950 0.045 0.000 2.126 114 F HA -0.127 4.399 4.527 -0.002 0.000 0.299 114 F C 2.113 177.957 175.800 0.074 0.000 1.096 114 F CA 1.436 59.471 58.000 0.059 0.000 1.255 114 F CB -0.173 38.773 39.000 -0.090 0.000 0.997 114 F HN -0.071 nan 8.300 nan 0.000 0.479 115 L N -0.159 121.048 121.223 -0.027 0.000 2.109 115 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 115 L C 2.652 179.446 176.870 -0.127 0.000 1.086 115 L CA 0.736 55.510 54.840 -0.110 0.000 0.760 115 L CB -0.833 41.252 42.059 0.044 0.000 0.910 115 L HN 0.169 nan 8.230 nan 0.000 0.437 116 Q N 0.172 119.935 119.800 -0.062 0.000 2.050 116 Q HA -0.187 4.151 4.340 -0.002 0.000 0.202 116 Q C 2.449 178.397 176.000 -0.088 0.000 0.980 116 Q CA 1.894 57.662 55.803 -0.058 0.000 0.840 116 Q CB -0.493 28.230 28.738 -0.024 0.000 0.898 116 Q HN 0.525 nan 8.270 nan 0.000 0.424 117 A N -0.207 122.563 122.820 -0.083 0.000 1.933 117 A HA -0.153 4.165 4.320 -0.002 0.000 0.218 117 A C 1.490 178.925 177.584 -0.248 0.000 1.175 117 A CA 1.099 53.070 52.037 -0.111 0.000 0.628 117 A CB -0.658 18.339 19.000 -0.004 0.000 0.814 117 A HN 0.379 nan 8.150 nan 0.000 0.444 118 Y N -0.573 119.491 120.300 -0.394 0.000 2.461 118 Y HA 0.337 4.886 4.550 -0.002 0.000 0.277 118 Y C 1.654 177.394 175.900 -0.267 0.000 1.182 118 Y CA 0.289 58.155 58.100 -0.390 0.000 1.276 118 Y CB 0.069 38.101 38.460 -0.714 0.000 1.087 118 Y HN 0.442 nan 8.280 nan 0.000 0.519 119 G N 0.841 109.565 108.800 -0.127 0.000 2.273 119 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.280 119 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.280 119 G C 0.444 175.293 174.900 -0.084 0.000 1.047 119 G CA 0.706 45.746 45.100 -0.100 0.000 0.869 119 G HN 0.654 nan 8.290 nan 0.000 0.502 120 V N -4.276 115.585 119.914 -0.089 0.000 3.276 120 V HA 0.800 4.919 4.120 -0.002 0.000 0.319 120 V C 0.979 177.042 176.094 -0.052 0.000 1.476 120 V CA 0.547 62.806 62.300 -0.069 0.000 1.097 120 V CB 0.282 32.067 31.823 -0.062 0.000 0.988 120 V HN 1.641 nan 8.190 nan 0.000 0.473 121 A N 1.573 124.362 122.820 -0.051 0.000 2.350 121 A HA 0.675 4.993 4.320 -0.002 0.000 0.293 121 A C 0.130 177.692 177.584 -0.038 0.000 1.231 121 A CA -0.291 51.726 52.037 -0.033 0.000 0.883 121 A CB -0.325 18.659 19.000 -0.026 0.000 1.133 121 A HN 0.547 nan 8.150 nan 0.000 0.533 122 I N 2.512 123.059 120.570 -0.038 0.000 2.598 122 I HA 0.056 4.224 4.170 -0.002 0.000 0.284 122 I C 1.359 177.456 176.117 -0.033 0.000 1.140 122 I CA 0.266 61.539 61.300 -0.045 0.000 1.420 122 I CB 1.259 39.223 38.000 -0.060 0.000 1.387 122 I HN 0.757 nan 8.210 nan 0.000 0.553 123 A N 4.949 127.750 122.820 -0.032 0.000 2.252 123 A HA 0.135 4.454 4.320 -0.002 0.000 0.213 123 A C 0.105 177.679 177.584 -0.016 0.000 1.188 123 A CA 0.357 52.381 52.037 -0.023 0.000 0.863 123 A CB -0.195 18.791 19.000 -0.024 0.000 0.893 123 A HN 0.827 nan 8.150 nan 0.000 0.495 124 D N -3.873 116.517 120.400 -0.017 0.000 2.639 124 D HA 0.500 5.138 4.640 -0.002 0.000 0.271 124 D C 0.249 176.548 176.300 -0.001 0.000 1.254 124 D CA 0.154 54.150 54.000 -0.006 0.000 0.810 124 D CB 0.325 41.122 40.800 -0.004 0.000 1.351 124 D HN 1.157 nan 8.370 nan 0.000 0.427 125 G N -0.111 108.697 108.800 0.012 0.000 2.725 125 G HA2 -0.128 3.830 3.960 -0.002 0.000 0.220 125 G HA3 -0.128 3.830 3.960 -0.002 0.000 0.220 125 G C -1.862 173.051 174.900 0.022 0.000 1.357 125 G CA -0.215 44.902 45.100 0.029 0.000 0.866 125 G HN 0.617 nan 8.290 nan 0.000 0.548 126 P HA 0.024 nan 4.420 nan 0.000 0.220 126 P C 1.748 179.039 177.300 -0.015 0.000 1.148 126 P CA 1.199 64.317 63.100 0.029 0.000 0.803 126 P CB -0.027 31.719 31.700 0.076 0.000 0.782 127 L N -1.117 120.069 121.223 -0.061 0.000 2.611 127 L HA 0.150 4.489 4.340 -0.002 0.000 0.229 127 L C 1.193 178.022 176.870 -0.070 0.000 1.137 127 L CA -0.351 54.421 54.840 -0.113 0.000 0.901 127 L CB -0.601 41.312 42.059 -0.242 0.000 1.098 127 L HN -0.082 nan 8.230 nan 0.000 0.456 128 K N 1.291 121.668 120.400 -0.038 0.000 2.504 128 K HA 0.074 4.393 4.320 -0.002 0.000 0.278 128 K C 1.207 177.797 176.600 -0.017 0.000 1.025 128 K CA 1.127 57.401 56.287 -0.023 0.000 1.093 128 K CB 0.190 32.684 32.500 -0.010 0.000 0.873 128 K HN 0.280 nan 8.250 nan 0.000 0.483 129 G N 3.056 111.848 108.800 -0.012 0.000 2.213 129 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.236 129 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.236 129 G C 0.035 174.937 174.900 0.002 0.000 0.991 129 G CA 0.063 45.164 45.100 0.002 0.000 0.629 129 G HN 0.495 nan 8.290 nan 0.000 0.517 130 L N 1.023 122.235 121.223 -0.017 0.000 2.416 130 L HA 0.758 5.097 4.340 -0.002 0.000 0.262 130 L C 1.136 177.998 176.870 -0.013 0.000 1.093 130 L CA -0.533 54.297 54.840 -0.018 0.000 0.801 130 L CB 1.271 43.301 42.059 -0.049 0.000 1.191 130 L HN 0.303 nan 8.230 nan 0.000 0.459 131 A N 0.973 123.795 122.820 0.004 0.000 2.354 131 A HA 0.625 4.944 4.320 -0.002 0.000 0.269 131 A C 0.222 177.790 177.584 -0.026 0.000 1.109 131 A CA -0.271 51.769 52.037 0.005 0.000 0.800 131 A CB 0.563 19.590 19.000 0.046 0.000 1.045 131 A HN 0.774 nan 8.150 nan 0.000 0.489 132 A N 1.577 124.371 122.820 -0.043 0.000 2.386 132 A HA 0.476 4.795 4.320 -0.002 0.000 0.246 132 A C 0.749 178.291 177.584 -0.070 0.000 1.089 132 A CA -0.190 51.811 52.037 -0.060 0.000 0.790 132 A CB -0.028 18.933 19.000 -0.065 0.000 1.042 132 A HN 0.905 nan 8.150 nan 0.000 0.497 133 R N 0.017 120.467 120.500 -0.083 0.000 2.401 133 R HA 0.514 4.853 4.340 -0.002 0.000 0.299 133 R C -0.316 175.892 176.300 -0.153 0.000 1.064 133 R CA 1.224 57.238 56.100 -0.143 0.000 1.000 133 R CB -0.115 30.114 30.300 -0.118 0.000 0.973 133 R HN 1.129 nan 8.270 nan 0.000 0.438 134 A N 2.939 125.642 122.820 -0.196 0.000 2.604 134 A HA 0.632 4.951 4.320 -0.002 0.000 0.295 134 A C -1.709 175.801 177.584 -0.123 0.000 1.067 134 A CA -0.712 51.247 52.037 -0.131 0.000 0.683 134 A CB 1.814 20.769 19.000 -0.076 0.000 1.281 134 A HN 0.435 nan 8.150 nan 0.000 0.407 135 V N 1.011 120.905 119.914 -0.033 0.000 2.577 135 V HA 0.640 4.759 4.120 -0.002 0.000 0.303 135 V C -0.839 175.362 176.094 0.178 0.000 1.042 135 V CA -0.504 61.837 62.300 0.069 0.000 0.872 135 V CB 1.720 33.592 31.823 0.082 0.000 0.998 135 V HN 0.815 nan 8.190 nan 0.000 0.423 136 V N 5.231 125.263 119.914 0.197 0.000 2.525 136 V HA 0.509 4.628 4.120 -0.002 0.000 0.299 136 V C -0.457 175.794 176.094 0.262 0.000 1.034 136 V CA -0.644 61.794 62.300 0.231 0.000 0.863 136 V CB 2.109 34.067 31.823 0.226 0.000 0.999 136 V HN 0.590 nan 8.190 nan 0.000 0.423 137 V N 6.345 126.441 119.914 0.304 0.000 2.398 137 V HA 0.559 4.677 4.120 -0.002 0.000 0.286 137 V C -0.209 176.007 176.094 0.203 0.000 1.026 137 V CA -0.367 62.079 62.300 0.244 0.000 0.868 137 V CB 1.644 33.612 31.823 0.243 0.000 0.982 137 V HN 0.694 nan 8.190 nan 0.000 0.443 138 I N 4.426 125.098 120.570 0.170 0.000 2.433 138 I HA 0.420 4.588 4.170 -0.002 0.000 0.292 138 I C -0.104 176.083 176.117 0.116 0.000 1.001 138 I CA -0.689 60.704 61.300 0.154 0.000 1.119 138 I CB 2.043 40.154 38.000 0.185 0.000 1.289 138 I HN 0.737 nan 8.210 nan 0.000 0.438 139 D N 3.885 124.344 120.400 0.100 0.000 2.447 139 D HA 0.065 4.704 4.640 -0.002 0.000 0.265 139 D C 0.712 177.055 176.300 0.072 0.000 1.250 139 D CA -0.208 53.839 54.000 0.078 0.000 1.046 139 D CB 0.625 41.465 40.800 0.067 0.000 1.095 139 D HN 0.477 nan 8.370 nan 0.000 0.555 140 E N -1.125 119.110 120.200 0.058 0.000 2.204 140 E HA -0.084 4.265 4.350 -0.002 0.000 0.195 140 E C 0.587 177.218 176.600 0.052 0.000 0.990 140 E CA 0.965 57.397 56.400 0.054 0.000 0.821 140 E CB -0.168 29.558 29.700 0.042 0.000 0.750 140 E HN 0.344 nan 8.360 nan 0.000 0.477 141 N N 0.930 119.659 118.700 0.048 0.000 2.279 141 N HA 0.003 4.742 4.740 -0.002 0.000 0.226 141 N C -0.712 174.827 175.510 0.048 0.000 1.126 141 N CA 0.201 53.276 53.050 0.042 0.000 0.846 141 N CB 0.855 39.362 38.487 0.033 0.000 1.050 141 N HN -0.017 nan 8.380 nan 0.000 0.502 142 D N 0.358 120.796 120.400 0.064 0.000 3.041 142 D HA -0.137 4.502 4.640 -0.002 0.000 0.220 142 D C -0.609 175.737 176.300 0.076 0.000 1.157 142 D CA 0.797 54.843 54.000 0.078 0.000 0.876 142 D CB -1.365 39.473 40.800 0.064 0.000 1.107 142 D HN 0.336 nan 8.370 nan 0.000 0.422 143 N N 0.123 118.864 118.700 0.069 0.000 2.479 143 N HA 0.281 5.020 4.740 -0.002 0.000 0.285 143 N C 0.301 175.860 175.510 0.082 0.000 1.075 143 N CA -0.338 52.749 53.050 0.063 0.000 0.967 143 N CB 1.618 40.134 38.487 0.048 0.000 1.137 143 N HN -0.132 nan 8.380 nan 0.000 0.472 144 V N 3.181 123.141 119.914 0.077 0.000 2.572 144 V HA 0.067 4.185 4.120 -0.002 0.000 0.291 144 V C 1.698 177.846 176.094 0.090 0.000 1.039 144 V CA 0.113 62.470 62.300 0.095 0.000 1.055 144 V CB 0.280 32.144 31.823 0.067 0.000 0.969 144 V HN 0.652 nan 8.190 nan 0.000 0.482 145 I N 1.135 121.781 120.570 0.128 0.000 4.403 145 I HA 0.529 4.697 4.170 -0.002 0.000 0.331 145 I C 0.018 176.266 176.117 0.219 0.000 1.327 145 I CA 0.237 61.620 61.300 0.138 0.000 1.175 145 I CB 0.639 38.713 38.000 0.124 0.000 1.165 145 I HN 0.465 nan 8.210 nan 0.000 0.413 146 F N 2.268 122.250 119.950 0.053 0.000 2.635 146 F HA 0.664 5.189 4.527 -0.003 0.000 0.314 146 F C -1.172 174.654 175.800 0.044 0.000 1.119 146 F CA -0.413 57.614 58.000 0.045 0.000 1.000 146 F CB 1.875 40.908 39.000 0.055 0.000 1.278 146 F HN 0.089 nan 8.300 nan 0.000 0.446 147 S N 5.226 120.511 115.700 -0.691 0.000 2.541 147 S HA 0.647 5.116 4.470 -0.002 0.000 0.271 147 S C -1.756 172.379 174.600 -0.776 0.000 1.133 147 S CA -0.712 57.188 58.200 -0.501 0.000 0.876 147 S CB 2.155 65.235 63.200 -0.200 0.000 1.105 147 S HN 0.939 nan 8.310 nan 0.000 0.470 148 Q N 1.539 121.099 119.800 -0.401 0.000 2.268 148 Q HA 0.503 4.842 4.340 -0.002 0.000 0.266 148 Q C -2.267 173.652 176.000 -0.135 0.000 1.006 148 Q CA -0.803 54.839 55.803 -0.269 0.000 0.824 148 Q CB 1.840 30.492 28.738 -0.144 0.000 1.306 148 Q HN 0.812 nan 8.270 nan 0.000 0.424 149 L N 4.905 126.055 121.223 -0.121 0.000 2.255 149 L HA 0.408 4.746 4.340 -0.002 0.000 0.289 149 L C -1.179 175.644 176.870 -0.080 0.000 1.046 149 L CA -0.291 54.493 54.840 -0.092 0.000 0.816 149 L CB 1.374 43.382 42.059 -0.084 0.000 1.197 149 L HN 0.450 nan 8.230 nan 0.000 0.427 150 V N 5.316 125.182 119.914 -0.081 0.000 2.521 150 V HA -0.003 4.116 4.120 -0.002 0.000 0.286 150 V C 1.195 177.273 176.094 -0.025 0.000 1.034 150 V CA 0.216 62.476 62.300 -0.067 0.000 1.045 150 V CB 0.889 32.655 31.823 -0.094 0.000 0.974 150 V HN 0.894 nan 8.190 nan 0.000 0.480 151 D N 3.149 123.551 120.400 0.003 0.000 2.144 151 D HA -0.129 4.510 4.640 -0.002 0.000 0.199 151 D C 0.937 177.321 176.300 0.139 0.000 0.984 151 D CA 1.121 55.162 54.000 0.068 0.000 0.834 151 D CB 0.364 41.214 40.800 0.083 0.000 0.955 151 D HN 0.691 nan 8.370 nan 0.000 0.465 152 E N -0.485 119.773 120.200 0.097 0.000 2.155 152 E HA 0.236 4.584 4.350 -0.002 0.000 0.264 152 E C 0.431 177.090 176.600 0.098 0.000 0.886 152 E CA -0.294 56.182 56.400 0.127 0.000 0.752 152 E CB 0.685 30.439 29.700 0.090 0.000 1.133 152 E HN 0.176 nan 8.360 nan 0.000 0.414 153 I N 2.635 123.286 120.570 0.135 0.000 2.454 153 I HA -0.219 3.950 4.170 -0.002 0.000 0.254 153 I C 1.668 177.855 176.117 0.117 0.000 1.156 153 I CA 1.798 63.155 61.300 0.095 0.000 1.433 153 I CB -0.072 37.981 38.000 0.089 0.000 1.082 153 I HN 0.665 nan 8.210 nan 0.000 0.432 154 T N -3.079 111.578 114.554 0.172 0.000 3.169 154 T HA 0.091 4.439 4.350 -0.002 0.000 0.250 154 T C 0.667 175.428 174.700 0.101 0.000 1.111 154 T CA 0.119 62.315 62.100 0.160 0.000 1.010 154 T CB -0.721 68.260 68.868 0.188 0.000 0.984 154 T HN 0.340 nan 8.240 nan 0.000 0.537 155 T N -1.582 113.009 114.554 0.062 0.000 2.927 155 T HA 0.573 4.921 4.350 -0.002 0.000 0.286 155 T C -0.567 174.120 174.700 -0.022 0.000 1.040 155 T CA -1.015 61.102 62.100 0.027 0.000 1.010 155 T CB 1.885 70.760 68.868 0.012 0.000 1.177 155 T HN 0.225 nan 8.240 nan 0.000 0.546 156 E N 1.633 121.799 120.200 -0.056 0.000 2.343 156 E HA 0.365 4.714 4.350 -0.002 0.000 0.269 156 E C -2.204 174.200 176.600 -0.326 0.000 1.047 156 E CA -1.786 54.506 56.400 -0.180 0.000 0.874 156 E CB 0.547 30.168 29.700 -0.133 0.000 1.033 156 E HN 0.462 nan 8.360 nan 0.000 0.409 157 P HA -0.030 nan 4.420 nan 0.000 0.274 157 P C -0.535 176.426 177.300 -0.566 0.000 1.260 157 P CA -0.239 62.521 63.100 -0.567 0.000 0.793 157 P CB 0.426 31.687 31.700 -0.732 0.000 1.048 158 D N 0.070 120.308 120.400 -0.269 0.000 2.545 158 D HA 0.007 4.645 4.640 -0.002 0.000 0.227 158 D C 0.596 176.802 176.300 -0.156 0.000 1.150 158 D CA 0.264 54.186 54.000 -0.130 0.000 1.046 158 D CB -0.792 40.033 40.800 0.042 0.000 1.098 158 D HN 0.320 nan 8.370 nan 0.000 0.502 159 Y N 0.770 120.959 120.300 -0.184 0.000 2.274 159 Y HA -0.192 4.356 4.550 -0.003 0.000 0.290 159 Y C 1.963 177.805 175.900 -0.097 0.000 1.145 159 Y CA 0.417 58.348 58.100 -0.281 0.000 1.203 159 Y CB 0.387 38.721 38.460 -0.210 0.000 0.984 159 Y HN 0.253 nan 8.280 nan 0.000 0.533 160 E N 0.277 120.542 120.200 0.109 0.000 2.106 160 E HA -0.177 4.171 4.350 -0.002 0.000 0.192 160 E C 2.265 178.863 176.600 -0.003 0.000 0.984 160 E CA 1.142 57.585 56.400 0.071 0.000 0.806 160 E CB -0.418 29.318 29.700 0.060 0.000 0.750 160 E HN 0.429 nan 8.360 nan 0.000 0.458 161 A N 0.982 123.765 122.820 -0.061 0.000 1.898 161 A HA 0.002 4.320 4.320 -0.002 0.000 0.216 161 A C 2.369 179.692 177.584 -0.435 0.000 1.181 161 A CA 1.723 53.684 52.037 -0.127 0.000 0.620 161 A CB -0.870 18.145 19.000 0.025 0.000 0.819 161 A HN 0.274 nan 8.150 nan 0.000 0.442 162 A N -0.045 122.324 122.820 -0.752 0.000 1.883 162 A HA -0.112 4.206 4.320 -0.002 0.000 0.217 162 A C 2.177 179.649 177.584 -0.188 0.000 1.186 162 A CA 1.624 53.187 52.037 -0.790 0.000 0.624 162 A CB -0.713 17.999 19.000 -0.479 0.000 0.822 162 A HN 0.475 nan 8.150 nan 0.000 0.444 163 L N -0.907 120.331 121.223 0.025 0.000 2.083 163 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 163 L C 3.104 179.971 176.870 -0.005 0.000 1.083 163 L CA 1.009 55.885 54.840 0.060 0.000 0.752 163 L CB -0.570 41.552 42.059 0.105 0.000 0.899 163 L HN 0.470 nan 8.230 nan 0.000 0.433 164 A N -0.325 122.479 122.820 -0.026 0.000 1.902 164 A HA -0.153 4.165 4.320 -0.002 0.000 0.217 164 A C 2.319 179.898 177.584 -0.008 0.000 1.181 164 A CA 1.765 53.795 52.037 -0.012 0.000 0.623 164 A CB -0.798 18.200 19.000 -0.004 0.000 0.818 164 A HN 0.198 nan 8.150 nan 0.000 0.443 165 V N 0.002 119.899 119.914 -0.029 0.000 2.407 165 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 165 V C 2.500 178.606 176.094 0.021 0.000 1.055 165 V CA 1.755 64.063 62.300 0.015 0.000 1.049 165 V CB -0.669 31.180 31.823 0.044 0.000 0.662 165 V HN 0.574 nan 8.190 nan 0.000 0.455 166 L N -0.601 120.625 121.223 0.004 0.000 2.131 166 L HA -0.183 4.155 4.340 -0.002 0.000 0.210 166 L C 2.575 179.448 176.870 0.005 0.000 1.092 166 L CA 1.661 56.507 54.840 0.010 0.000 0.759 166 L CB -0.339 41.718 42.059 -0.004 0.000 0.903 166 L HN 0.339 nan 8.230 nan 0.000 0.435 167 K N -0.669 119.732 120.400 0.002 0.000 2.186 167 K HA 0.099 4.417 4.320 -0.002 0.000 0.202 167 K C 0.911 177.517 176.600 0.009 0.000 1.052 167 K CA 0.486 56.774 56.287 0.001 0.000 0.965 167 K CB 0.222 32.721 32.500 -0.002 0.000 0.746 167 K HN 0.195 nan 8.250 nan 0.000 0.457 168 A N 0.000 122.829 122.820 0.015 0.000 2.254 168 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 168 A CA 0.000 52.049 52.037 0.020 0.000 0.836 168 A CB 0.000 19.014 19.000 0.024 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486