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 1r52_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSTFGKLFRV TTYGESHCKS VGCIVDGVPP GMSLTEADIQ PQLTRRRXXX DATA SEQUENCE XXXXXXXXXX DRVEIQSGTE FGKTLGTPIA MMIKXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXRETI GRVASGAIAE KFLAQNSNVE DATA SEQUENCE IVAFVTQIGE IKMNRDSFDP EFQHLLNTIT REKVDSMGPI RCPDASVAGL DATA SEQUENCE MVKEIEKYRG NKDSIGGVVT CVVRNLPTGL GEPCFDKLEA MLAHAMLSIP DATA SEQUENCE ASKGFEIGSG FQGVSVPGSK HNDPFYXXXX XXXXXTKTNN SGGVQGGISN DATA SEQUENCE GENIYFSVPF KSVXXXXXXX XXXXXXXXXX XXXXXXRHDP AVTPRAIPIV DATA SEQUENCE EAMTALVLAD ALLIQKARDF 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 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 S N 0.143 115.890 115.700 0.078 0.000 2.539 2 S HA 0.197 4.664 4.470 -0.005 0.000 0.221 2 S C -0.059 174.608 174.600 0.111 0.000 0.987 2 S CA -0.140 58.113 58.200 0.088 0.000 0.929 2 S CB 0.286 63.533 63.200 0.078 0.000 0.832 2 S HN 0.712 nan 8.310 nan 0.000 0.492 3 T N 2.316 116.938 114.554 0.113 0.000 2.795 3 T HA 0.552 4.898 4.350 -0.005 0.000 0.282 3 T C -1.213 173.605 174.700 0.197 0.000 0.980 3 T CA -0.248 61.925 62.100 0.123 0.000 1.012 3 T CB 0.845 69.750 68.868 0.062 0.000 0.936 3 T HN 0.216 nan 8.240 nan 0.000 0.457 4 F N 2.455 122.443 119.950 0.063 0.000 2.493 4 F HA 0.646 5.171 4.527 -0.004 0.000 0.329 4 F C 0.408 176.257 175.800 0.081 0.000 1.126 4 F CA 0.231 58.282 58.000 0.084 0.000 0.937 4 F CB 0.914 39.973 39.000 0.099 0.000 1.146 4 F HN 0.932 nan 8.300 nan 0.000 0.442 5 G N 4.638 113.064 108.800 -0.623 0.000 2.612 5 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.686 5 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.686 5 G C -0.564 174.201 174.900 -0.224 0.000 1.274 5 G CA -0.184 44.621 45.100 -0.492 0.000 0.849 5 G HN 0.970 nan 8.290 nan 0.000 0.595 6 K N -0.721 119.580 120.400 -0.165 0.000 2.161 6 K HA 0.458 4.775 4.320 -0.005 0.000 0.205 6 K C 2.280 178.846 176.600 -0.056 0.000 1.035 6 K CA 0.870 57.094 56.287 -0.104 0.000 0.970 6 K CB -0.116 32.323 32.500 -0.100 0.000 0.866 6 K HN 0.415 nan 8.250 nan 0.000 0.461 7 L N -0.788 120.421 121.223 -0.024 0.000 2.362 7 L HA 0.245 4.582 4.340 -0.005 0.000 0.204 7 L C 0.310 177.176 176.870 -0.006 0.000 1.060 7 L CA -0.211 54.619 54.840 -0.016 0.000 0.827 7 L CB 0.311 42.370 42.059 -0.000 0.000 1.027 7 L HN 0.051 nan 8.230 nan 0.000 0.474 8 F N 2.248 122.135 119.950 -0.105 0.000 2.334 8 F HA 0.344 4.868 4.527 -0.005 0.000 0.365 8 F C 0.559 176.327 175.800 -0.053 0.000 1.124 8 F CA -0.498 57.441 58.000 -0.101 0.000 1.166 8 F CB 0.142 39.075 39.000 -0.113 0.000 1.355 8 F HN -0.150 nan 8.300 nan 0.000 0.532 9 R N 3.483 123.935 120.500 -0.081 0.000 2.598 9 R HA 0.728 5.065 4.340 -0.005 0.000 0.279 9 R C -1.431 174.896 176.300 0.044 0.000 0.984 9 R CA -1.036 55.073 56.100 0.015 0.000 0.999 9 R CB 2.364 32.642 30.300 -0.037 0.000 1.114 9 R HN 0.412 nan 8.270 nan 0.000 0.493 10 V N 1.638 121.642 119.914 0.150 0.000 2.686 10 V HA 0.510 4.627 4.120 -0.005 0.000 0.306 10 V C -1.237 174.936 176.094 0.132 0.000 1.065 10 V CA -0.180 62.205 62.300 0.140 0.000 0.894 10 V CB 2.358 34.304 31.823 0.205 0.000 1.004 10 V HN 0.774 nan 8.190 nan 0.000 0.424 11 T N 5.036 119.647 114.554 0.095 0.000 2.841 11 T HA 0.742 5.089 4.350 -0.005 0.000 0.283 11 T C -0.272 174.498 174.700 0.117 0.000 1.000 11 T CA -0.284 61.874 62.100 0.097 0.000 0.977 11 T CB 1.593 70.502 68.868 0.068 0.000 0.979 11 T HN 1.029 nan 8.240 nan 0.000 0.446 12 T N 0.250 114.877 114.554 0.122 0.000 2.916 12 T HA 0.839 5.186 4.350 -0.005 0.000 0.292 12 T C -1.305 173.508 174.700 0.188 0.000 1.064 12 T CA -1.016 61.155 62.100 0.118 0.000 1.011 12 T CB 1.606 70.497 68.868 0.038 0.000 1.152 12 T HN 0.754 nan 8.240 nan 0.000 0.510 13 Y N -2.123 118.177 120.300 0.000 0.000 2.558 13 Y HA 0.744 5.291 4.550 -0.005 0.000 0.333 13 Y C -0.646 175.241 175.900 -0.021 0.000 1.125 13 Y CA -0.920 57.175 58.100 -0.009 0.000 1.039 13 Y CB 1.247 39.702 38.460 -0.010 0.000 1.331 13 Y HN 1.290 nan 8.280 nan 0.000 0.456 14 G N 2.595 111.395 108.800 0.001 0.000 2.046 14 G HA2 0.301 4.258 3.960 -0.005 0.000 0.245 14 G HA3 0.301 4.258 3.960 -0.005 0.000 0.245 14 G C -0.889 173.963 174.900 -0.080 0.000 1.723 14 G CA -0.693 44.337 45.100 -0.117 0.000 0.909 14 G HN 0.525 nan 8.290 nan 0.000 0.737 15 E N 0.824 120.950 120.200 -0.123 0.000 2.057 15 E HA 0.217 4.564 4.350 -0.005 0.000 0.191 15 E C 2.050 178.537 176.600 -0.189 0.000 0.959 15 E CA 1.853 58.134 56.400 -0.197 0.000 0.828 15 E CB 0.109 29.537 29.700 -0.453 0.000 0.800 15 E HN 1.502 nan 8.360 nan 0.000 0.460 16 S N -0.675 114.886 115.700 -0.233 0.000 2.451 16 S HA -0.209 4.258 4.470 -0.005 0.000 0.243 16 S C 1.560 176.100 174.600 -0.100 0.000 0.688 16 S CA 0.677 58.805 58.200 -0.121 0.000 0.907 16 S CB -1.641 61.534 63.200 -0.042 0.000 0.707 16 S HN 0.369 nan 8.310 nan 0.000 0.492 17 H N 1.640 120.715 119.070 0.009 0.000 2.489 17 H HA 0.433 4.986 4.556 -0.005 0.000 0.295 17 H C 1.119 176.456 175.328 0.015 0.000 1.082 17 H CA 0.996 57.050 56.048 0.010 0.000 1.295 17 H CB -0.915 28.853 29.762 0.010 0.000 1.380 17 H HN 0.759 nan 8.280 nan 0.000 0.548 18 C N 1.203 120.318 119.300 -0.308 0.000 2.422 18 C HA 0.162 4.619 4.460 -0.005 0.000 0.364 18 C C 1.875 176.840 174.990 -0.042 0.000 1.251 18 C CA -0.599 58.345 59.018 -0.122 0.000 2.441 18 C CB 1.349 28.975 27.740 -0.190 0.000 2.393 18 C HN 0.635 nan 8.230 nan 0.000 0.606 19 K N 0.813 121.217 120.400 0.007 0.000 1.991 19 K HA -0.083 4.234 4.320 -0.005 0.000 0.212 19 K C 0.797 177.399 176.600 0.004 0.000 1.049 19 K CA 1.632 57.927 56.287 0.014 0.000 0.932 19 K CB -0.161 32.355 32.500 0.028 0.000 0.717 19 K HN 0.837 nan 8.250 nan 0.000 0.441 20 S N -0.403 115.308 115.700 0.019 0.000 2.709 20 S HA 0.631 5.098 4.470 -0.005 0.000 0.302 20 S C -0.548 174.019 174.600 -0.055 0.000 1.127 20 S CA -0.981 57.222 58.200 0.006 0.000 0.905 20 S CB 2.068 65.306 63.200 0.063 0.000 1.151 20 S HN 0.091 nan 8.310 nan 0.000 0.510 21 V N -2.660 117.144 119.914 -0.184 0.000 3.049 21 V HA 1.033 5.150 4.120 -0.005 0.000 0.309 21 V C -0.116 175.586 176.094 -0.653 0.000 1.148 21 V CA 0.209 62.199 62.300 -0.517 0.000 0.990 21 V CB 1.203 32.815 31.823 -0.352 0.000 1.039 21 V HN 1.555 nan 8.190 nan 0.000 0.430 22 G N 0.567 108.598 108.800 -1.282 0.000 2.677 22 G HA2 0.841 4.798 3.960 -0.005 0.000 0.283 22 G HA3 0.841 4.798 3.960 -0.005 0.000 0.283 22 G C -0.675 174.073 174.900 -0.253 0.000 1.221 22 G CA 0.091 44.874 45.100 -0.528 0.000 0.851 22 G HN 2.314 nan 8.290 nan 0.000 0.504 23 C N -1.487 117.868 119.300 0.092 0.000 3.303 23 C HA 0.770 5.227 4.460 -0.005 0.000 0.340 23 C C -1.212 173.853 174.990 0.124 0.000 1.274 23 C CA -1.105 57.995 59.018 0.135 0.000 1.234 23 C CB 0.442 28.214 27.740 0.053 0.000 1.532 23 C HN 0.844 nan 8.230 nan 0.000 0.483 24 I N 2.274 122.901 120.570 0.094 0.000 2.382 24 I HA 0.520 4.686 4.170 -0.005 0.000 0.286 24 I C -0.365 175.756 176.117 0.007 0.000 1.002 24 I CA -0.582 60.743 61.300 0.041 0.000 1.135 24 I CB 1.856 39.871 38.000 0.025 0.000 1.288 24 I HN 0.619 nan 8.210 nan 0.000 0.448 25 V N 5.008 124.905 119.914 -0.029 0.000 2.439 25 V HA 0.384 4.501 4.120 -0.005 0.000 0.282 25 V C -0.404 175.580 176.094 -0.182 0.000 1.039 25 V CA -0.268 61.970 62.300 -0.103 0.000 0.913 25 V CB 1.697 33.452 31.823 -0.113 0.000 0.983 25 V HN 0.633 nan 8.190 nan 0.000 0.460 26 D N 2.179 122.431 120.400 -0.246 0.000 2.671 26 D HA 0.628 5.265 4.640 -0.005 0.000 0.232 26 D C 0.678 176.764 176.300 -0.356 0.000 1.114 26 D CA 0.601 54.461 54.000 -0.234 0.000 0.858 26 D CB 2.042 42.759 40.800 -0.139 0.000 1.544 26 D HN 0.762 nan 8.370 nan 0.000 0.471 27 G N 1.079 109.698 108.800 -0.302 0.000 2.195 27 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.246 27 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.246 27 G C 0.197 174.842 174.900 -0.425 0.000 0.984 27 G CA 0.205 45.104 45.100 -0.334 0.000 0.633 27 G HN 0.636 nan 8.290 nan 0.000 0.525 28 V N 3.686 123.311 119.914 -0.481 0.000 2.529 28 V HA 0.331 4.448 4.120 -0.005 0.000 0.292 28 V C -0.716 175.279 176.094 -0.165 0.000 1.028 28 V CA -0.684 61.404 62.300 -0.353 0.000 1.074 28 V CB 0.677 32.359 31.823 -0.235 0.000 0.958 28 V HN 0.348 nan 8.190 nan 0.000 0.481 29 P HA 0.198 nan 4.420 nan 0.000 0.269 29 P C -2.653 174.664 177.300 0.027 0.000 1.209 29 P CA -1.335 61.766 63.100 0.001 0.000 0.776 29 P CB 0.138 31.906 31.700 0.114 0.000 0.876 30 P HA 0.224 nan 4.420 nan 0.000 0.279 30 P C 0.655 177.985 177.300 0.050 0.000 1.239 30 P CA 0.583 63.697 63.100 0.024 0.000 0.789 30 P CB 0.862 32.569 31.700 0.011 0.000 0.933 31 G N 2.442 111.273 108.800 0.051 0.000 1.829 31 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.214 31 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.214 31 G C 0.017 174.958 174.900 0.070 0.000 1.627 31 G CA -0.122 45.015 45.100 0.062 0.000 1.390 31 G HN 0.627 nan 8.290 nan 0.000 0.458 32 M N 2.166 121.819 119.600 0.090 0.000 2.136 32 M HA -0.031 4.446 4.480 -0.005 0.000 0.564 32 M C 0.351 176.697 176.300 0.077 0.000 1.234 32 M CA 0.684 56.042 55.300 0.097 0.000 0.577 32 M CB -0.167 32.520 32.600 0.145 0.000 1.911 32 M HN 0.543 nan 8.290 nan 0.000 0.583 33 S N 5.739 121.479 115.700 0.068 0.000 2.537 33 S HA 0.436 4.903 4.470 -0.005 0.000 0.286 33 S C -0.428 174.210 174.600 0.062 0.000 1.299 33 S CA -0.535 57.702 58.200 0.061 0.000 1.067 33 S CB 0.704 63.935 63.200 0.052 0.000 0.864 33 S HN 0.552 nan 8.310 nan 0.000 0.494 34 L N 3.885 125.141 121.223 0.056 0.000 2.639 34 L HA 0.498 4.835 4.340 -0.005 0.000 0.264 34 L C -0.308 176.588 176.870 0.044 0.000 0.948 34 L CA 0.067 54.939 54.840 0.054 0.000 0.912 34 L CB 1.744 43.838 42.059 0.058 0.000 1.294 34 L HN 0.799 nan 8.230 nan 0.000 0.412 35 T N -0.612 113.967 114.554 0.041 0.000 2.907 35 T HA 0.505 4.852 4.350 -0.005 0.000 0.290 35 T C 0.720 175.440 174.700 0.033 0.000 1.066 35 T CA -0.509 61.612 62.100 0.035 0.000 1.012 35 T CB 1.573 70.462 68.868 0.035 0.000 1.184 35 T HN 0.489 nan 8.240 nan 0.000 0.522 36 E N 0.437 120.654 120.200 0.028 0.000 2.284 36 E HA -0.065 4.281 4.350 -0.005 0.000 0.200 36 E C 2.168 178.783 176.600 0.025 0.000 1.008 36 E CA 1.551 57.966 56.400 0.025 0.000 0.829 36 E CB -0.643 29.070 29.700 0.021 0.000 0.744 36 E HN 0.743 nan 8.360 nan 0.000 0.491 37 A N 1.058 123.894 122.820 0.026 0.000 1.972 37 A HA -0.209 4.107 4.320 -0.005 0.000 0.219 37 A C 1.626 179.226 177.584 0.026 0.000 1.169 37 A CA 1.552 53.603 52.037 0.024 0.000 0.635 37 A CB -0.268 18.746 19.000 0.023 0.000 0.810 37 A HN 0.144 nan 8.150 nan 0.000 0.446 38 D N -0.664 119.755 120.400 0.032 0.000 2.264 38 D HA -0.073 4.564 4.640 -0.005 0.000 0.208 38 D C 1.460 177.784 176.300 0.038 0.000 0.966 38 D CA 1.134 55.157 54.000 0.038 0.000 0.864 38 D CB 0.036 40.865 40.800 0.049 0.000 0.933 38 D HN 0.483 nan 8.370 nan 0.000 0.499 39 I N 0.012 120.603 120.570 0.034 0.000 2.947 39 I HA -0.118 4.049 4.170 -0.005 0.000 0.263 39 I C 2.231 178.361 176.117 0.023 0.000 1.130 39 I CA 0.253 61.572 61.300 0.033 0.000 1.448 39 I CB -0.107 37.912 38.000 0.033 0.000 1.222 39 I HN -0.272 nan 8.210 nan 0.000 0.453 40 Q N 1.620 121.431 119.800 0.019 0.000 2.082 40 Q HA -0.203 4.134 4.340 -0.005 0.000 0.211 40 Q C -0.782 175.225 176.000 0.011 0.000 1.002 40 Q CA 2.571 58.382 55.803 0.013 0.000 0.868 40 Q CB -1.594 27.151 28.738 0.012 0.000 0.931 40 Q HN 0.264 nan 8.270 nan 0.000 0.414 41 P HA -0.213 nan 4.420 nan 0.000 0.214 41 P C 1.098 178.404 177.300 0.010 0.000 1.169 41 P CA 1.564 64.671 63.100 0.011 0.000 0.908 41 P CB -0.164 31.544 31.700 0.014 0.000 0.791 42 Q N -0.581 119.228 119.800 0.014 0.000 2.135 42 Q HA -0.093 4.244 4.340 -0.005 0.000 0.204 42 Q C 2.474 178.477 176.000 0.006 0.000 0.981 42 Q CA 1.133 56.944 55.803 0.013 0.000 0.856 42 Q CB -0.828 27.922 28.738 0.020 0.000 0.902 42 Q HN 0.378 nan 8.270 nan 0.000 0.425 43 L N -0.201 121.025 121.223 0.005 0.000 2.083 43 L HA -0.169 4.167 4.340 -0.005 0.000 0.209 43 L C 2.349 179.216 176.870 -0.004 0.000 1.083 43 L CA 1.354 56.193 54.840 -0.002 0.000 0.752 43 L CB -0.723 41.334 42.059 -0.003 0.000 0.899 43 L HN 0.158 nan 8.230 nan 0.000 0.433 44 T N -0.704 113.849 114.554 -0.001 0.000 2.788 44 T HA -0.181 4.166 4.350 -0.005 0.000 0.268 44 T C 1.921 176.619 174.700 -0.004 0.000 1.044 44 T CA 1.125 63.224 62.100 -0.002 0.000 1.139 44 T CB -0.196 68.672 68.868 0.001 0.000 0.867 44 T HN 0.272 nan 8.240 nan 0.000 0.454 45 R N 0.792 121.290 120.500 -0.003 0.000 2.316 45 R HA 0.019 4.356 4.340 -0.005 0.000 0.202 45 R C 2.560 178.853 176.300 -0.011 0.000 1.029 45 R CA 0.588 56.685 56.100 -0.004 0.000 1.018 45 R CB -0.031 30.270 30.300 0.001 0.000 0.888 45 R HN 0.521 nan 8.270 nan 0.000 0.471 46 R N 0.322 120.813 120.500 -0.014 0.000 2.128 46 R HA 0.058 4.394 4.340 -0.005 0.000 0.211 46 R C 1.305 177.591 176.300 -0.023 0.000 1.067 46 R CA -0.108 55.978 56.100 -0.023 0.000 1.010 46 R CB -0.182 30.103 30.300 -0.025 0.000 0.922 46 R HN -0.059 nan 8.270 nan 0.000 0.457 62 R N 0.007 120.505 120.500 -0.004 0.000 2.539 62 R HA 0.658 4.995 4.340 -0.005 0.000 0.275 62 R C 0.097 176.397 176.300 -0.000 0.000 1.077 62 R CA -0.469 55.631 56.100 0.000 0.000 1.097 62 R CB 1.512 31.814 30.300 0.003 0.000 1.018 62 R HN -0.052 nan 8.270 nan 0.000 0.483 63 V N 1.929 121.845 119.914 0.004 0.000 2.628 63 V HA 0.293 4.410 4.120 -0.005 0.000 0.306 63 V C -0.431 175.670 176.094 0.012 0.000 1.045 63 V CA -0.720 61.583 62.300 0.006 0.000 0.905 63 V CB 1.808 33.636 31.823 0.008 0.000 0.997 63 V HN 0.892 nan 8.190 nan 0.000 0.436 64 E N 4.036 124.245 120.200 0.015 0.000 2.263 64 E HA 0.567 4.914 4.350 -0.005 0.000 0.268 64 E C -1.202 175.410 176.600 0.019 0.000 0.884 64 E CA -0.793 55.617 56.400 0.017 0.000 0.766 64 E CB 1.945 31.655 29.700 0.017 0.000 1.196 64 E HN 0.542 nan 8.360 nan 0.000 0.416 65 I N 3.182 123.762 120.570 0.017 0.000 2.683 65 I HA -0.105 4.061 4.170 -0.005 0.000 0.286 65 I C 1.080 177.202 176.117 0.009 0.000 1.175 65 I CA 0.459 61.767 61.300 0.014 0.000 1.429 65 I CB 0.632 38.639 38.000 0.012 0.000 1.371 65 I HN 0.673 nan 8.210 nan 0.000 0.569 66 Q N 4.336 124.141 119.800 0.009 0.000 2.281 66 Q HA 0.157 4.494 4.340 -0.005 0.000 0.215 66 Q C -0.016 175.977 176.000 -0.011 0.000 0.867 66 Q CA 0.013 55.818 55.803 0.003 0.000 0.940 66 Q CB 0.839 29.584 28.738 0.011 0.000 1.111 66 Q HN 0.882 nan 8.270 nan 0.000 0.513 67 S N -2.996 112.694 115.700 -0.015 0.000 2.655 67 S HA 0.562 5.028 4.470 -0.005 0.000 0.266 67 S C 0.516 175.095 174.600 -0.034 0.000 1.149 67 S CA -0.214 57.968 58.200 -0.030 0.000 0.818 67 S CB 0.974 64.156 63.200 -0.031 0.000 1.130 67 S HN 0.270 nan 8.310 nan 0.000 0.476 68 G N 0.146 108.918 108.800 -0.047 0.000 2.184 68 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.264 68 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.264 68 G C 0.239 175.110 174.900 -0.047 0.000 0.975 68 G CA 1.057 46.127 45.100 -0.049 0.000 0.642 68 G HN 2.109 nan 8.290 nan 0.000 0.536 69 T N -2.684 111.837 114.554 -0.054 0.000 2.900 69 T HA 0.730 5.077 4.350 -0.005 0.000 0.295 69 T C -0.973 173.656 174.700 -0.119 0.000 1.044 69 T CA -0.068 61.997 62.100 -0.059 0.000 0.995 69 T CB 3.116 71.968 68.868 -0.026 0.000 1.072 69 T HN 0.575 nan 8.240 nan 0.000 0.473 70 E N 1.340 121.440 120.200 -0.167 0.000 2.287 70 E HA 0.480 4.827 4.350 -0.005 0.000 0.274 70 E C -1.092 175.335 176.600 -0.288 0.000 0.896 70 E CA -0.928 55.236 56.400 -0.394 0.000 0.788 70 E CB 0.630 29.958 29.700 -0.621 0.000 1.244 70 E HN 0.611 nan 8.360 nan 0.000 0.408 71 F N 2.781 122.737 119.950 0.010 0.000 3.043 71 F HA -0.182 4.342 4.527 -0.005 0.000 0.290 71 F C 0.985 176.793 175.800 0.013 0.000 0.844 71 F CA 1.237 59.243 58.000 0.010 0.000 1.184 71 F CB -1.971 37.035 39.000 0.009 0.000 1.246 71 F HN 0.846 nan 8.300 nan 0.000 0.536 72 G N -0.555 108.319 108.800 0.124 0.000 2.143 72 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.248 72 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.248 72 G C 0.228 175.171 174.900 0.071 0.000 0.991 72 G CA 0.356 45.507 45.100 0.085 0.000 0.689 72 G HN 0.553 nan 8.290 nan 0.000 0.522 73 K N 0.158 120.594 120.400 0.060 0.000 2.435 73 K HA 0.577 4.893 4.320 -0.005 0.000 0.251 73 K C 0.284 176.896 176.600 0.021 0.000 0.954 73 K CA -0.224 56.094 56.287 0.053 0.000 0.820 73 K CB 1.692 34.238 32.500 0.076 0.000 1.292 73 K HN 0.263 nan 8.250 nan 0.000 0.436 74 T N -0.368 114.203 114.554 0.027 0.000 2.884 74 T HA 0.239 4.586 4.350 -0.005 0.000 0.298 74 T C 1.236 175.932 174.700 -0.007 0.000 0.998 74 T CA -0.499 61.605 62.100 0.008 0.000 1.124 74 T CB 0.403 69.283 68.868 0.020 0.000 0.931 74 T HN 0.438 nan 8.240 nan 0.000 0.531 75 L N 2.097 123.301 121.223 -0.032 0.000 2.558 75 L HA 0.281 4.618 4.340 -0.005 0.000 0.225 75 L C 2.118 178.967 176.870 -0.035 0.000 1.128 75 L CA 0.360 55.176 54.840 -0.040 0.000 0.868 75 L CB -0.590 41.432 42.059 -0.062 0.000 1.006 75 L HN 1.169 nan 8.230 nan 0.000 0.454 76 G N 0.815 109.593 108.800 -0.037 0.000 2.160 76 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.251 76 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.251 76 G C 0.309 175.171 174.900 -0.064 0.000 1.008 76 G CA 0.518 45.589 45.100 -0.049 0.000 0.724 76 G HN 0.406 nan 8.290 nan 0.000 0.514 77 T N -2.583 111.932 114.554 -0.065 0.000 2.940 77 T HA 0.713 5.060 4.350 -0.005 0.000 0.288 77 T C -2.828 171.826 174.700 -0.077 0.000 1.045 77 T CA -2.030 60.030 62.100 -0.067 0.000 1.018 77 T CB 2.462 71.297 68.868 -0.055 0.000 1.151 77 T HN -0.034 nan 8.240 nan 0.000 0.529 78 P HA 0.152 nan 4.420 nan 0.000 0.260 78 P C -0.781 176.483 177.300 -0.059 0.000 1.172 78 P CA 0.325 63.382 63.100 -0.073 0.000 0.760 78 P CB 0.004 31.671 31.700 -0.056 0.000 0.773 79 I N 2.616 123.149 120.570 -0.061 0.000 2.330 79 I HA 0.456 4.623 4.170 -0.005 0.000 0.289 79 I C 0.367 176.476 176.117 -0.014 0.000 1.001 79 I CA -0.663 60.614 61.300 -0.037 0.000 1.193 79 I CB 1.399 39.375 38.000 -0.039 0.000 1.345 79 I HN 0.265 nan 8.210 nan 0.000 0.461 80 A N 8.230 131.050 122.820 0.001 0.000 2.288 80 A HA 0.849 5.166 4.320 -0.005 0.000 0.320 80 A C -0.436 177.172 177.584 0.040 0.000 1.217 80 A CA -0.534 51.520 52.037 0.028 0.000 0.840 80 A CB 0.776 19.792 19.000 0.026 0.000 1.179 80 A HN 0.744 nan 8.150 nan 0.000 0.504 81 M N 2.981 122.615 119.600 0.056 0.000 2.456 81 M HA 0.550 5.027 4.480 -0.005 0.000 0.324 81 M C -0.374 175.960 176.300 0.057 0.000 1.124 81 M CA -0.057 55.269 55.300 0.044 0.000 0.959 81 M CB 2.163 34.780 32.600 0.029 0.000 1.692 81 M HN 0.798 nan 8.290 nan 0.000 0.444 82 M N 3.484 123.111 119.600 0.045 0.000 2.395 82 M HA 0.634 5.111 4.480 -0.005 0.000 0.307 82 M C -2.140 174.162 176.300 0.003 0.000 1.091 82 M CA -0.680 54.646 55.300 0.044 0.000 0.919 82 M CB 1.709 34.360 32.600 0.085 0.000 1.662 82 M HN 0.707 nan 8.290 nan 0.000 0.440 83 I N 4.116 124.666 120.570 -0.033 0.000 2.465 83 I HA 0.427 4.594 4.170 -0.005 0.000 0.291 83 I C -0.236 175.861 176.117 -0.034 0.000 1.014 83 I CA -0.371 60.907 61.300 -0.037 0.000 1.093 83 I CB 2.199 40.164 38.000 -0.057 0.000 1.267 83 I HN 0.690 nan 8.210 nan 0.000 0.431 128 E N -0.351 119.826 120.200 -0.038 0.000 2.419 128 E HA 0.205 4.552 4.350 -0.005 0.000 0.285 128 E C -1.225 175.344 176.600 -0.053 0.000 1.079 128 E CA 0.292 56.660 56.400 -0.053 0.000 0.864 128 E CB 1.738 31.388 29.700 -0.083 0.000 1.216 128 E HN 0.404 nan 8.360 nan 0.000 0.428 129 T N -0.759 113.765 114.554 -0.051 0.000 3.058 129 T HA 0.184 4.530 4.350 -0.005 0.000 0.278 129 T C 1.623 176.295 174.700 -0.046 0.000 0.974 129 T CA 0.396 62.469 62.100 -0.046 0.000 0.893 129 T CB -0.425 68.423 68.868 -0.033 0.000 1.138 129 T HN 0.497 nan 8.240 nan 0.000 0.529 130 I N 0.212 120.748 120.570 -0.056 0.000 2.361 130 I HA 0.156 4.323 4.170 -0.005 0.000 0.251 130 I C 2.550 178.636 176.117 -0.053 0.000 1.133 130 I CA 1.236 62.504 61.300 -0.053 0.000 1.413 130 I CB -1.327 36.637 38.000 -0.061 0.000 1.073 130 I HN 0.274 nan 8.210 nan 0.000 0.424 131 G N 1.716 110.472 108.800 -0.073 0.000 2.476 131 G HA2 -0.251 3.705 3.960 -0.005 0.000 0.218 131 G HA3 -0.251 3.705 3.960 -0.005 0.000 0.218 131 G C 1.877 176.766 174.900 -0.017 0.000 1.164 131 G CA 0.818 45.885 45.100 -0.056 0.000 0.768 131 G HN 0.375 nan 8.290 nan 0.000 0.560 132 R N -0.372 120.111 120.500 -0.027 0.000 2.070 132 R HA -0.023 4.314 4.340 -0.005 0.000 0.232 132 R C 2.747 179.044 176.300 -0.004 0.000 1.138 132 R CA 1.368 57.453 56.100 -0.025 0.000 0.936 132 R CB -0.845 29.424 30.300 -0.052 0.000 0.839 132 R HN 0.289 nan 8.270 nan 0.000 0.429 133 V N 1.295 121.204 119.914 -0.008 0.000 2.287 133 V HA -0.281 3.836 4.120 -0.005 0.000 0.248 133 V C 2.505 178.611 176.094 0.020 0.000 1.053 133 V CA 2.038 64.341 62.300 0.004 0.000 1.027 133 V CB -0.826 30.994 31.823 -0.004 0.000 0.646 133 V HN 0.450 nan 8.190 nan 0.000 0.447 134 A N 0.798 123.628 122.820 0.015 0.000 1.865 134 A HA -0.242 4.075 4.320 -0.005 0.000 0.217 134 A C 2.567 180.185 177.584 0.057 0.000 1.191 134 A CA 2.647 54.700 52.037 0.028 0.000 0.623 134 A CB -0.983 18.024 19.000 0.012 0.000 0.826 134 A HN 0.700 nan 8.150 nan 0.000 0.444 135 S N -0.526 115.215 115.700 0.068 0.000 2.423 135 S HA 0.051 4.518 4.470 -0.005 0.000 0.231 135 S C 1.950 176.645 174.600 0.159 0.000 1.014 135 S CA 1.292 59.566 58.200 0.122 0.000 0.965 135 S CB -0.948 62.333 63.200 0.134 0.000 0.785 135 S HN 0.714 nan 8.310 nan 0.000 0.495 136 G N 1.353 110.215 108.800 0.102 0.000 2.408 136 G HA2 0.120 4.077 3.960 -0.005 0.000 0.217 136 G HA3 0.120 4.077 3.960 -0.005 0.000 0.217 136 G C 1.651 176.602 174.900 0.084 0.000 1.150 136 G CA 0.638 45.788 45.100 0.083 0.000 0.776 136 G HN 0.761 nan 8.290 nan 0.000 0.542 137 A N 0.829 123.697 122.820 0.080 0.000 1.902 137 A HA 0.034 4.351 4.320 -0.005 0.000 0.217 137 A C 2.378 180.028 177.584 0.110 0.000 1.181 137 A CA 1.222 53.305 52.037 0.077 0.000 0.623 137 A CB -0.328 18.708 19.000 0.060 0.000 0.818 137 A HN 0.382 nan 8.150 nan 0.000 0.443 138 I N -0.332 120.327 120.570 0.147 0.000 2.179 138 I HA -0.277 3.890 4.170 -0.005 0.000 0.242 138 I C 3.000 179.286 176.117 0.281 0.000 1.088 138 I CA 1.062 62.485 61.300 0.205 0.000 1.357 138 I CB -0.435 37.698 38.000 0.223 0.000 1.051 138 I HN 0.360 nan 8.210 nan 0.000 0.409 139 A N 0.170 123.149 122.820 0.264 0.000 1.940 139 A HA -0.280 4.037 4.320 -0.005 0.000 0.219 139 A C 2.278 179.916 177.584 0.089 0.000 1.176 139 A CA 2.024 54.095 52.037 0.057 0.000 0.631 139 A CB -0.632 18.267 19.000 -0.170 0.000 0.814 139 A HN 0.482 nan 8.150 nan 0.000 0.446 140 E N -0.667 119.586 120.200 0.088 0.000 2.072 140 E HA -0.184 4.163 4.350 -0.005 0.000 0.190 140 E C 2.103 178.745 176.600 0.071 0.000 0.982 140 E CA 1.320 57.758 56.400 0.063 0.000 0.803 140 E CB -0.075 29.657 29.700 0.054 0.000 0.755 140 E HN 0.636 nan 8.360 nan 0.000 0.453 141 K N 0.005 120.466 120.400 0.101 0.000 2.026 141 K HA -0.189 4.128 4.320 -0.005 0.000 0.208 141 K C 1.997 178.661 176.600 0.106 0.000 1.048 141 K CA 1.321 57.662 56.287 0.091 0.000 0.929 141 K CB -0.340 32.222 32.500 0.104 0.000 0.713 141 K HN 0.083 nan 8.250 nan 0.000 0.439 142 F N 1.629 121.619 119.950 0.067 0.000 2.115 142 F HA -0.257 4.267 4.527 -0.005 0.000 0.300 142 F C 1.541 177.358 175.800 0.029 0.000 1.092 142 F CA 1.658 59.703 58.000 0.074 0.000 1.245 142 F CB -0.245 38.842 39.000 0.145 0.000 0.995 142 F HN 0.017 nan 8.300 nan 0.000 0.481 143 L N -0.475 120.662 121.223 -0.143 0.000 2.156 143 L HA -0.080 4.257 4.340 -0.005 0.000 0.208 143 L C 2.771 179.536 176.870 -0.174 0.000 1.095 143 L CA 0.909 55.621 54.840 -0.214 0.000 0.770 143 L CB -0.991 41.041 42.059 -0.045 0.000 0.914 143 L HN 0.249 nan 8.230 nan 0.000 0.439 144 A N -0.289 122.473 122.820 -0.097 0.000 1.902 144 A HA -0.227 4.090 4.320 -0.005 0.000 0.217 144 A C 2.244 179.774 177.584 -0.091 0.000 1.181 144 A CA 1.477 53.474 52.037 -0.066 0.000 0.623 144 A CB -0.357 18.629 19.000 -0.024 0.000 0.818 144 A HN 0.476 nan 8.150 nan 0.000 0.443 145 Q N -0.488 119.240 119.800 -0.120 0.000 2.083 145 Q HA -0.051 4.285 4.340 -0.005 0.000 0.198 145 Q C 0.622 176.522 176.000 -0.166 0.000 0.969 145 Q CA 1.060 56.792 55.803 -0.117 0.000 0.838 145 Q CB -0.295 28.387 28.738 -0.093 0.000 0.900 145 Q HN 0.610 nan 8.270 nan 0.000 0.436 146 N N 0.053 118.576 118.700 -0.296 0.000 2.279 146 N HA 0.053 4.790 4.740 -0.005 0.000 0.226 146 N C 0.236 175.620 175.510 -0.211 0.000 1.126 146 N CA 0.523 53.393 53.050 -0.301 0.000 0.846 146 N CB 0.965 39.119 38.487 -0.555 0.000 1.050 146 N HN 0.243 nan 8.380 nan 0.000 0.502 147 S N -1.874 113.735 115.700 -0.153 0.000 1.936 147 S HA -0.037 4.430 4.470 -0.005 0.000 0.184 147 S C 0.321 174.879 174.600 -0.070 0.000 0.757 147 S CA -0.178 57.960 58.200 -0.103 0.000 1.740 147 S CB -0.255 62.879 63.200 -0.109 0.000 1.156 147 S HN 0.198 nan 8.310 nan 0.000 0.474 148 N N 0.637 119.295 118.700 -0.070 0.000 2.754 148 N HA -0.143 4.594 4.740 -0.005 0.000 0.248 148 N C -0.682 174.806 175.510 -0.036 0.000 1.093 148 N CA 0.786 53.807 53.050 -0.048 0.000 0.699 148 N CB -1.532 36.932 38.487 -0.038 0.000 1.016 148 N HN 0.574 nan 8.380 nan 0.000 0.552 149 V N 0.759 120.650 119.914 -0.038 0.000 2.583 149 V HA 0.239 4.356 4.120 -0.005 0.000 0.287 149 V C 0.631 176.719 176.094 -0.010 0.000 1.051 149 V CA 0.076 62.364 62.300 -0.020 0.000 1.010 149 V CB 1.504 33.316 31.823 -0.017 0.000 0.988 149 V HN 0.199 nan 8.190 nan 0.000 0.478 150 E N 4.733 124.931 120.200 -0.002 0.000 2.158 150 E HA 0.565 4.912 4.350 -0.005 0.000 0.271 150 E C -1.119 175.493 176.600 0.020 0.000 0.911 150 E CA -0.392 56.010 56.400 0.003 0.000 0.767 150 E CB 2.085 31.779 29.700 -0.010 0.000 1.120 150 E HN 0.533 nan 8.360 nan 0.000 0.405 151 I N 3.167 123.755 120.570 0.031 0.000 2.389 151 I HA 0.337 4.504 4.170 -0.005 0.000 0.288 151 I C -0.900 175.246 176.117 0.048 0.000 0.999 151 I CA -0.945 60.385 61.300 0.050 0.000 1.129 151 I CB 1.486 39.527 38.000 0.067 0.000 1.288 151 I HN 0.182 nan 8.210 nan 0.000 0.444 152 V N 5.411 125.360 119.914 0.057 0.000 2.525 152 V HA 0.724 4.841 4.120 -0.005 0.000 0.299 152 V C -0.023 176.155 176.094 0.140 0.000 1.034 152 V CA -0.530 61.823 62.300 0.089 0.000 0.863 152 V CB 1.612 33.481 31.823 0.077 0.000 0.999 152 V HN 0.811 nan 8.190 nan 0.000 0.423 153 A N 5.243 128.139 122.820 0.127 0.000 2.340 153 A HA 1.082 5.399 4.320 -0.005 0.000 0.331 153 A C -0.903 176.812 177.584 0.220 0.000 1.140 153 A CA -0.498 51.574 52.037 0.058 0.000 0.801 153 A CB 1.308 20.309 19.000 0.002 0.000 1.234 153 A HN 1.222 nan 8.150 nan 0.000 0.469 154 F N -0.850 119.089 119.950 -0.018 0.000 2.713 154 F HA 0.642 5.166 4.527 -0.005 0.000 0.311 154 F C -1.019 174.788 175.800 0.011 0.000 1.141 154 F CA -1.323 56.673 58.000 -0.006 0.000 0.939 154 F CB 0.989 39.985 39.000 -0.008 0.000 1.325 154 F HN 0.318 nan 8.300 nan 0.000 0.453 155 V N 1.343 121.361 119.914 0.172 0.000 2.530 155 V HA 0.353 4.470 4.120 -0.005 0.000 0.282 155 V C 0.617 176.794 176.094 0.139 0.000 1.048 155 V CA 0.656 63.006 62.300 0.083 0.000 0.997 155 V CB 1.270 33.138 31.823 0.075 0.000 0.987 155 V HN 1.061 nan 8.190 nan 0.000 0.477 156 T N 0.984 115.574 114.554 0.061 0.000 3.058 156 T HA 0.320 4.667 4.350 -0.005 0.000 0.278 156 T C -0.012 174.712 174.700 0.039 0.000 0.974 156 T CA -0.207 61.940 62.100 0.079 0.000 0.893 156 T CB 0.124 69.012 68.868 0.034 0.000 1.138 156 T HN 0.592 nan 8.240 nan 0.000 0.529 157 Q N 0.525 120.347 119.800 0.037 0.000 2.438 157 Q HA 0.546 4.883 4.340 -0.005 0.000 0.272 157 Q C -2.391 173.633 176.000 0.039 0.000 0.994 157 Q CA -0.924 54.898 55.803 0.031 0.000 0.887 157 Q CB 1.791 30.538 28.738 0.016 0.000 1.432 157 Q HN 0.242 nan 8.270 nan 0.000 0.392 158 I N 3.917 124.511 120.570 0.040 0.000 2.531 158 I HA 0.446 4.613 4.170 -0.005 0.000 0.283 158 I C 0.815 176.965 176.117 0.054 0.000 1.083 158 I CA 0.718 62.045 61.300 0.046 0.000 1.071 158 I CB 0.536 38.566 38.000 0.050 0.000 1.210 158 I HN 0.995 nan 8.210 nan 0.000 0.450 159 G N 7.084 115.909 108.800 0.041 0.000 2.583 159 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.292 159 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.292 159 G C 0.616 175.544 174.900 0.047 0.000 1.203 159 G CA 0.459 45.588 45.100 0.049 0.000 0.987 159 G HN 0.636 nan 8.290 nan 0.000 0.554 160 E N 0.331 120.572 120.200 0.067 0.000 2.502 160 E HA 0.118 4.465 4.350 -0.005 0.000 0.194 160 E C 0.444 177.064 176.600 0.033 0.000 1.062 160 E CA 0.041 56.467 56.400 0.043 0.000 0.867 160 E CB 0.248 29.976 29.700 0.048 0.000 0.888 160 E HN 0.319 nan 8.360 nan 0.000 0.510 161 I N 2.583 123.176 120.570 0.039 0.000 2.294 161 I HA 0.096 4.262 4.170 -0.005 0.000 0.295 161 I C 0.192 176.324 176.117 0.025 0.000 1.098 161 I CA -0.350 60.968 61.300 0.031 0.000 1.277 161 I CB 0.109 38.131 38.000 0.036 0.000 1.434 161 I HN -0.208 nan 8.210 nan 0.000 0.498 162 K N 6.865 127.274 120.400 0.015 0.000 2.263 162 K HA 0.398 4.714 4.320 -0.005 0.000 0.272 162 K C 0.086 176.691 176.600 0.007 0.000 1.033 162 K CA -0.674 55.617 56.287 0.006 0.000 0.884 162 K CB 2.021 34.516 32.500 -0.007 0.000 1.107 162 K HN 0.538 nan 8.250 nan 0.000 0.460 163 M N 3.189 122.801 119.600 0.019 0.000 2.252 163 M HA -0.038 4.439 4.480 -0.005 0.000 0.333 163 M C 0.198 176.486 176.300 -0.021 0.000 1.111 163 M CA 0.441 55.757 55.300 0.026 0.000 1.140 163 M CB 0.382 33.029 32.600 0.078 0.000 1.538 163 M HN 0.572 nan 8.290 nan 0.000 0.448 164 N N 4.434 123.120 118.700 -0.024 0.000 2.430 164 N HA 0.119 4.856 4.740 -0.005 0.000 0.265 164 N C -0.829 174.526 175.510 -0.258 0.000 1.100 164 N CA -0.225 52.773 53.050 -0.087 0.000 0.961 164 N CB 0.546 39.015 38.487 -0.030 0.000 1.075 164 N HN 0.728 nan 8.380 nan 0.000 0.478 165 R N 2.149 122.370 120.500 -0.466 0.000 2.795 165 R HA 0.206 4.543 4.340 -0.005 0.000 0.320 165 R C -1.180 174.594 176.300 -0.876 0.000 1.223 165 R CA -0.735 54.627 56.100 -1.231 0.000 1.305 165 R CB -0.256 29.408 30.300 -1.061 0.000 1.318 165 R HN 0.366 nan 8.270 nan 0.000 0.636 166 D N 1.155 121.301 120.400 -0.423 0.000 2.308 166 D HA 0.003 4.640 4.640 -0.005 0.000 0.251 166 D C 1.332 177.655 176.300 0.037 0.000 1.127 166 D CA -0.160 53.782 54.000 -0.097 0.000 0.876 166 D CB 1.756 42.573 40.800 0.028 0.000 1.176 166 D HN 0.290 nan 8.370 nan 0.000 0.446 167 S N 2.755 118.516 115.700 0.100 0.000 2.447 167 S HA -0.127 4.340 4.470 -0.005 0.000 0.233 167 S C 1.456 175.949 174.600 -0.178 0.000 1.006 167 S CA 0.526 58.735 58.200 0.016 0.000 0.957 167 S CB -0.476 62.704 63.200 -0.034 0.000 0.773 167 S HN 0.557 nan 8.310 nan 0.000 0.507 168 F N 1.543 121.417 119.950 -0.126 0.000 2.743 168 F HA 0.317 4.841 4.527 -0.005 0.000 0.297 168 F C 0.938 176.670 175.800 -0.114 0.000 1.131 168 F CA -0.278 57.568 58.000 -0.257 0.000 1.426 168 F CB -0.019 38.667 39.000 -0.523 0.000 1.116 168 F HN 0.187 nan 8.300 nan 0.000 0.583 169 D N 2.733 123.225 120.400 0.152 0.000 2.352 169 D HA 0.066 4.703 4.640 -0.005 0.000 0.245 169 D C -1.512 174.858 176.300 0.118 0.000 1.224 169 D CA -2.604 51.480 54.000 0.140 0.000 0.879 169 D CB 0.928 41.809 40.800 0.136 0.000 1.057 169 D HN -0.032 nan 8.370 nan 0.000 0.491 170 P HA -0.149 nan 4.420 nan 0.000 0.223 170 P C 0.891 178.230 177.300 0.064 0.000 1.144 170 P CA 0.815 63.948 63.100 0.054 0.000 0.783 170 P CB 0.478 32.209 31.700 0.052 0.000 0.771 171 E N -1.097 119.156 120.200 0.087 0.000 2.072 171 E HA -0.160 4.187 4.350 -0.005 0.000 0.191 171 E C 1.784 178.455 176.600 0.117 0.000 0.985 171 E CA 0.764 57.223 56.400 0.099 0.000 0.801 171 E CB -0.492 29.265 29.700 0.095 0.000 0.750 171 E HN 0.148 nan 8.360 nan 0.000 0.452 172 F N 2.089 122.031 119.950 -0.015 0.000 2.134 172 F HA -0.200 4.324 4.527 -0.005 0.000 0.299 172 F C 2.202 177.937 175.800 -0.109 0.000 1.097 172 F CA 1.420 59.385 58.000 -0.059 0.000 1.264 172 F CB -0.084 38.872 39.000 -0.074 0.000 1.001 172 F HN -0.054 nan 8.300 nan 0.000 0.479 173 Q N -1.032 118.621 119.800 -0.244 0.000 2.167 173 Q HA -0.253 4.084 4.340 -0.005 0.000 0.202 173 Q C 2.097 177.955 176.000 -0.236 0.000 0.970 173 Q CA 1.686 57.291 55.803 -0.332 0.000 0.855 173 Q CB -0.828 27.807 28.738 -0.172 0.000 0.911 173 Q HN 0.562 nan 8.270 nan 0.000 0.438 174 H N 1.147 120.100 119.070 -0.194 0.000 2.353 174 H HA -0.046 4.507 4.556 -0.005 0.000 0.300 174 H C 1.981 177.188 175.328 -0.203 0.000 1.090 174 H CA 1.288 57.242 56.048 -0.156 0.000 1.327 174 H CB -0.297 29.408 29.762 -0.095 0.000 1.383 174 H HN 0.127 nan 8.280 nan 0.000 0.508 175 L N -0.357 120.675 121.223 -0.319 0.000 2.012 175 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 175 L C 2.250 178.839 176.870 -0.468 0.000 1.073 175 L CA 1.420 56.021 54.840 -0.398 0.000 0.748 175 L CB -0.301 41.560 42.059 -0.329 0.000 0.891 175 L HN 0.341 nan 8.230 nan 0.000 0.431 176 L N -0.320 120.571 121.223 -0.553 0.000 2.079 176 L HA -0.254 4.083 4.340 -0.005 0.000 0.210 176 L C 2.123 178.813 176.870 -0.300 0.000 1.081 176 L CA 1.120 55.694 54.840 -0.444 0.000 0.752 176 L CB -0.671 41.047 42.059 -0.568 0.000 0.896 176 L HN 0.406 nan 8.230 nan 0.000 0.433 177 N N -0.852 117.663 118.700 -0.309 0.000 2.457 177 N HA -0.088 4.649 4.740 -0.005 0.000 0.180 177 N C 1.660 177.021 175.510 -0.248 0.000 1.050 177 N CA 1.706 54.618 53.050 -0.230 0.000 0.906 177 N CB 0.058 38.437 38.487 -0.180 0.000 0.968 177 N HN 0.493 nan 8.380 nan 0.000 0.445 178 T N -2.967 111.385 114.554 -0.338 0.000 2.954 178 T HA 0.220 4.566 4.350 -0.005 0.000 0.252 178 T C 0.711 175.268 174.700 -0.239 0.000 0.983 178 T CA -0.435 61.487 62.100 -0.295 0.000 0.941 178 T CB 0.055 68.673 68.868 -0.417 0.000 1.141 178 T HN -0.078 nan 8.240 nan 0.000 0.500 179 I N 4.517 124.923 120.570 -0.274 0.000 2.815 179 I HA 0.365 4.532 4.170 -0.005 0.000 0.291 179 I C 0.374 176.393 176.117 -0.163 0.000 1.209 179 I CA 0.785 61.929 61.300 -0.261 0.000 1.431 179 I CB 0.688 38.442 38.000 -0.410 0.000 1.351 179 I HN 0.588 nan 8.210 nan 0.000 0.585 180 T N 3.925 118.400 114.554 -0.132 0.000 2.883 180 T HA 0.512 4.859 4.350 -0.005 0.000 0.296 180 T C 0.909 175.578 174.700 -0.053 0.000 1.117 180 T CA -0.829 61.226 62.100 -0.075 0.000 1.006 180 T CB 1.366 70.196 68.868 -0.063 0.000 1.191 180 T HN 0.617 nan 8.240 nan 0.000 0.508 181 R N 0.254 120.741 120.500 -0.022 0.000 2.092 181 R HA -0.037 4.300 4.340 -0.005 0.000 0.231 181 R C 2.254 178.545 176.300 -0.014 0.000 1.119 181 R CA 1.640 57.737 56.100 -0.005 0.000 0.970 181 R CB -0.251 30.053 30.300 0.007 0.000 0.864 181 R HN 0.768 nan 8.270 nan 0.000 0.440 182 E N 0.905 121.093 120.200 -0.021 0.000 2.033 182 E HA -0.239 4.108 4.350 -0.005 0.000 0.199 182 E C 1.921 178.504 176.600 -0.030 0.000 1.011 182 E CA 1.566 57.953 56.400 -0.022 0.000 0.815 182 E CB 0.024 29.709 29.700 -0.024 0.000 0.755 182 E HN 0.232 nan 8.360 nan 0.000 0.451 183 K N 0.184 120.557 120.400 -0.046 0.000 2.074 183 K HA -0.186 4.131 4.320 -0.005 0.000 0.209 183 K C 2.148 178.714 176.600 -0.056 0.000 1.048 183 K CA 1.433 57.684 56.287 -0.060 0.000 0.926 183 K CB -0.179 32.266 32.500 -0.092 0.000 0.713 183 K HN 0.004 nan 8.250 nan 0.000 0.444 184 V N 1.842 121.725 119.914 -0.051 0.000 2.295 184 V HA -0.250 3.867 4.120 -0.005 0.000 0.246 184 V C 1.606 177.698 176.094 -0.005 0.000 1.049 184 V CA 1.946 64.231 62.300 -0.025 0.000 1.024 184 V CB -0.385 31.447 31.823 0.016 0.000 0.648 184 V HN 0.303 nan 8.190 nan 0.000 0.447 185 D N 0.142 120.540 120.400 -0.003 0.000 2.219 185 D HA -0.111 4.526 4.640 -0.005 0.000 0.205 185 D C 2.408 178.705 176.300 -0.005 0.000 0.970 185 D CA 1.515 55.515 54.000 -0.001 0.000 0.851 185 D CB -0.208 40.592 40.800 -0.001 0.000 0.943 185 D HN 0.586 nan 8.370 nan 0.000 0.488 186 S N 0.422 116.115 115.700 -0.012 0.000 2.370 186 S HA -0.180 4.287 4.470 -0.005 0.000 0.226 186 S C 1.846 176.440 174.600 -0.010 0.000 1.033 186 S CA 0.856 59.049 58.200 -0.013 0.000 1.011 186 S CB -0.334 62.855 63.200 -0.019 0.000 0.852 186 S HN 0.125 nan 8.310 nan 0.000 0.457 187 M N 1.870 121.464 119.600 -0.010 0.000 2.700 187 M HA 0.194 4.670 4.480 -0.005 0.000 0.249 187 M C 1.455 177.756 176.300 0.001 0.000 1.082 187 M CA 0.872 56.169 55.300 -0.005 0.000 1.077 187 M CB -1.998 30.599 32.600 -0.005 0.000 1.477 187 M HN 0.701 nan 8.290 nan 0.000 0.529 188 G N 0.745 109.545 108.800 0.000 0.000 2.756 188 G HA2 -0.161 3.795 3.960 -0.005 0.000 0.678 188 G HA3 -0.161 3.795 3.960 -0.005 0.000 0.678 188 G C -2.203 172.700 174.900 0.005 0.000 1.349 188 G CA -0.847 44.254 45.100 0.002 0.000 0.847 188 G HN 0.102 nan 8.290 nan 0.000 0.548 189 P HA -0.158 nan 4.420 nan 0.000 0.219 189 P C 1.959 179.262 177.300 0.006 0.000 1.149 189 P CA 1.491 64.592 63.100 0.002 0.000 0.835 189 P CB 0.059 31.759 31.700 0.000 0.000 0.778 190 I N -0.836 119.740 120.570 0.011 0.000 2.756 190 I HA -0.085 4.082 4.170 -0.005 0.000 0.262 190 I C 0.858 176.993 176.117 0.029 0.000 1.225 190 I CA 0.699 62.009 61.300 0.018 0.000 1.472 190 I CB -0.663 37.349 38.000 0.021 0.000 1.094 190 I HN -0.148 nan 8.210 nan 0.000 0.454 191 R N -0.598 119.921 120.500 0.030 0.000 3.502 191 R HA -0.247 4.090 4.340 -0.005 0.000 0.266 191 R C -0.076 176.275 176.300 0.085 0.000 1.077 191 R CA 0.636 56.765 56.100 0.048 0.000 0.718 191 R CB -2.889 27.440 30.300 0.048 0.000 1.120 191 R HN 0.441 nan 8.270 nan 0.000 0.457 192 C N 1.028 120.369 119.300 0.068 0.000 2.303 192 C HA 0.478 4.935 4.460 -0.005 0.000 0.326 192 C C -1.428 173.583 174.990 0.035 0.000 1.285 192 C CA -1.959 57.113 59.018 0.090 0.000 1.675 192 C CB 0.995 28.781 27.740 0.076 0.000 2.289 192 C HN 0.308 nan 8.230 nan 0.000 0.512 193 P HA 0.188 nan 4.420 nan 0.000 0.248 193 P C -0.783 176.488 177.300 -0.050 0.000 1.708 193 P CA 0.560 63.615 63.100 -0.075 0.000 1.062 193 P CB -0.056 31.512 31.700 -0.220 0.000 1.562 194 D N 0.151 120.550 120.400 -0.001 0.000 2.469 194 D HA 0.382 5.019 4.640 -0.005 0.000 0.251 194 D C 0.886 177.194 176.300 0.014 0.000 1.173 194 D CA -0.761 53.245 54.000 0.011 0.000 0.882 194 D CB 1.698 42.520 40.800 0.037 0.000 1.129 194 D HN -0.097 nan 8.370 nan 0.000 0.549 195 A N 2.664 125.487 122.820 0.006 0.000 2.066 195 A HA -0.081 4.236 4.320 -0.005 0.000 0.218 195 A C 1.862 179.452 177.584 0.010 0.000 1.157 195 A CA 1.390 53.431 52.037 0.006 0.000 0.670 195 A CB -0.324 18.676 19.000 0.001 0.000 0.804 195 A HN 0.567 nan 8.150 nan 0.000 0.453 196 S N -0.569 115.138 115.700 0.012 0.000 2.603 196 S HA 0.074 4.541 4.470 -0.005 0.000 0.229 196 S C 1.015 175.624 174.600 0.015 0.000 0.972 196 S CA 1.130 59.338 58.200 0.013 0.000 0.935 196 S CB -0.367 62.842 63.200 0.015 0.000 0.769 196 S HN 1.193 nan 8.310 nan 0.000 0.536 197 V N -4.448 115.477 119.914 0.019 0.000 3.509 197 V HA 0.637 4.754 4.120 -0.005 0.000 0.286 197 V C 1.919 178.028 176.094 0.025 0.000 1.618 197 V CA 0.051 62.364 62.300 0.022 0.000 1.088 197 V CB -0.669 31.170 31.823 0.026 0.000 0.909 197 V HN 0.307 nan 8.190 nan 0.000 0.429 198 A N 2.089 124.923 122.820 0.023 0.000 1.883 198 A HA 0.091 4.408 4.320 -0.005 0.000 0.217 198 A C 2.220 179.816 177.584 0.019 0.000 1.186 198 A CA 2.493 54.544 52.037 0.024 0.000 0.624 198 A CB -1.264 17.748 19.000 0.019 0.000 0.822 198 A HN 0.924 nan 8.150 nan 0.000 0.444 199 G N -0.718 108.090 108.800 0.014 0.000 2.464 199 G HA2 -0.004 3.953 3.960 -0.005 0.000 0.217 199 G HA3 -0.004 3.953 3.960 -0.005 0.000 0.217 199 G C 1.507 176.413 174.900 0.009 0.000 1.138 199 G CA 0.718 45.823 45.100 0.010 0.000 0.793 199 G HN 0.410 nan 8.290 nan 0.000 0.539 200 L N -0.149 121.081 121.223 0.012 0.000 2.042 200 L HA -0.109 4.228 4.340 -0.005 0.000 0.210 200 L C 3.070 179.952 176.870 0.019 0.000 1.076 200 L CA 1.155 56.002 54.840 0.012 0.000 0.749 200 L CB -0.331 41.736 42.059 0.014 0.000 0.893 200 L HN 0.253 nan 8.230 nan 0.000 0.432 201 M N -1.087 118.529 119.600 0.026 0.000 2.086 201 M HA -0.188 4.289 4.480 -0.005 0.000 0.261 201 M C 2.321 178.642 176.300 0.034 0.000 1.067 201 M CA 1.428 56.749 55.300 0.036 0.000 1.116 201 M CB -0.413 32.209 32.600 0.038 0.000 1.348 201 M HN 0.070 nan 8.290 nan 0.000 0.407 202 V N 0.666 120.594 119.914 0.024 0.000 2.287 202 V HA -0.322 3.794 4.120 -0.005 0.000 0.248 202 V C 2.358 178.459 176.094 0.013 0.000 1.053 202 V CA 1.976 64.287 62.300 0.018 0.000 1.027 202 V CB -0.886 30.944 31.823 0.011 0.000 0.646 202 V HN 0.478 nan 8.190 nan 0.000 0.447 203 K N 0.087 120.491 120.400 0.006 0.000 2.020 203 K HA -0.318 3.999 4.320 -0.005 0.000 0.212 203 K C 2.246 178.837 176.600 -0.015 0.000 1.050 203 K CA 2.374 58.656 56.287 -0.009 0.000 0.929 203 K CB -0.183 32.310 32.500 -0.012 0.000 0.714 203 K HN 0.490 nan 8.250 nan 0.000 0.443 204 E N 0.839 121.043 120.200 0.007 0.000 2.058 204 E HA -0.171 4.176 4.350 -0.005 0.000 0.194 204 E C 1.875 178.528 176.600 0.087 0.000 0.997 204 E CA 1.594 58.014 56.400 0.035 0.000 0.801 204 E CB -0.188 29.562 29.700 0.083 0.000 0.746 204 E HN 0.408 nan 8.360 nan 0.000 0.450 205 I N 0.666 121.284 120.570 0.080 0.000 2.454 205 I HA -0.213 3.954 4.170 -0.005 0.000 0.254 205 I C 2.047 178.201 176.117 0.062 0.000 1.156 205 I CA 0.964 62.318 61.300 0.090 0.000 1.433 205 I CB -0.150 37.883 38.000 0.055 0.000 1.082 205 I HN 0.167 nan 8.210 nan 0.000 0.432 206 E N 0.574 120.786 120.200 0.019 0.000 2.086 206 E HA -0.186 4.161 4.350 -0.005 0.000 0.190 206 E C 1.954 178.528 176.600 -0.044 0.000 0.975 206 E CA 0.607 57.003 56.400 -0.007 0.000 0.813 206 E CB -0.185 29.507 29.700 -0.014 0.000 0.768 206 E HN 0.389 nan 8.360 nan 0.000 0.457 207 K N 0.417 120.755 120.400 -0.103 0.000 2.015 207 K HA -0.242 4.075 4.320 -0.005 0.000 0.220 207 K C 2.041 178.504 176.600 -0.229 0.000 1.055 207 K CA 1.910 58.063 56.287 -0.223 0.000 0.951 207 K CB -0.372 31.887 32.500 -0.402 0.000 0.725 207 K HN 0.053 nan 8.250 nan 0.000 0.449 208 Y N 0.295 120.572 120.300 -0.038 0.000 2.421 208 Y HA -0.048 4.499 4.550 -0.005 0.000 0.292 208 Y C 2.512 178.364 175.900 -0.079 0.000 1.136 208 Y CA 1.380 59.444 58.100 -0.061 0.000 1.255 208 Y CB -0.242 38.182 38.460 -0.061 0.000 0.991 208 Y HN 0.199 nan 8.280 nan 0.000 0.552 209 R N 0.148 120.686 120.500 0.064 0.000 2.092 209 R HA -0.086 4.251 4.340 -0.005 0.000 0.231 209 R C 2.472 178.769 176.300 -0.005 0.000 1.119 209 R CA 1.365 57.475 56.100 0.016 0.000 0.970 209 R CB -0.690 29.617 30.300 0.011 0.000 0.864 209 R HN 0.353 nan 8.270 nan 0.000 0.440 210 G N 0.673 109.462 108.800 -0.018 0.000 2.421 210 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.216 210 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.216 210 G C 0.951 175.838 174.900 -0.021 0.000 1.171 210 G CA 0.746 45.829 45.100 -0.027 0.000 0.775 210 G HN 0.377 nan 8.290 nan 0.000 0.543 211 N N 0.978 119.667 118.700 -0.019 0.000 2.515 211 N HA 0.014 4.751 4.740 -0.005 0.000 0.191 211 N C 0.219 175.724 175.510 -0.009 0.000 1.182 211 N CA 0.438 53.486 53.050 -0.004 0.000 0.879 211 N CB 0.091 38.588 38.487 0.018 0.000 0.984 211 N HN 0.406 nan 8.380 nan 0.000 0.453 212 K N 0.185 120.568 120.400 -0.027 0.000 3.071 212 K HA -0.172 4.145 4.320 -0.005 0.000 0.265 212 K C -0.394 176.089 176.600 -0.195 0.000 1.060 212 K CA 0.689 56.943 56.287 -0.055 0.000 0.767 212 K CB -0.902 31.596 32.500 -0.004 0.000 1.241 212 K HN 0.279 nan 8.250 nan 0.000 0.486 213 D N -0.009 120.250 120.400 -0.235 0.000 2.624 213 D HA 0.559 5.196 4.640 -0.005 0.000 0.257 213 D C -0.161 175.829 176.300 -0.517 0.000 1.167 213 D CA 0.287 54.026 54.000 -0.435 0.000 1.086 213 D CB 1.573 42.349 40.800 -0.041 0.000 1.210 213 D HN 0.169 nan 8.370 nan 0.000 0.631 214 S N -0.799 114.683 115.700 -0.362 0.000 2.615 214 S HA 0.638 5.104 4.470 -0.005 0.000 0.268 214 S C -1.395 173.036 174.600 -0.283 0.000 1.146 214 S CA -0.815 57.268 58.200 -0.194 0.000 0.818 214 S CB 1.332 64.540 63.200 0.013 0.000 1.111 214 S HN 0.430 nan 8.310 nan 0.000 0.465 215 I N 0.551 121.006 120.570 -0.191 0.000 2.722 215 I HA 0.691 4.858 4.170 -0.005 0.000 0.292 215 I C 0.285 176.358 176.117 -0.073 0.000 1.267 215 I CA 0.048 61.208 61.300 -0.233 0.000 1.036 215 I CB 1.833 39.603 38.000 -0.382 0.000 1.281 215 I HN 1.137 nan 8.210 nan 0.000 0.423 216 G N 3.289 112.060 108.800 -0.047 0.000 2.535 216 G HA2 0.738 4.695 3.960 -0.005 0.000 0.282 216 G HA3 0.738 4.695 3.960 -0.005 0.000 0.282 216 G C -0.246 174.676 174.900 0.037 0.000 1.350 216 G CA 0.013 45.127 45.100 0.022 0.000 1.039 216 G HN 1.080 nan 8.290 nan 0.000 0.509 217 G N -2.964 105.888 108.800 0.086 0.000 2.619 217 G HA2 0.532 4.489 3.960 -0.005 0.000 0.305 217 G HA3 0.532 4.489 3.960 -0.005 0.000 0.305 217 G C -2.019 172.959 174.900 0.130 0.000 1.330 217 G CA -0.276 44.874 45.100 0.083 0.000 0.789 217 G HN 1.034 nan 8.290 nan 0.000 0.487 218 V N 0.132 120.107 119.914 0.102 0.000 2.577 218 V HA 0.574 4.691 4.120 -0.005 0.000 0.303 218 V C -0.187 175.958 176.094 0.084 0.000 1.042 218 V CA -0.676 61.686 62.300 0.104 0.000 0.872 218 V CB 1.509 33.349 31.823 0.028 0.000 0.998 218 V HN 0.642 nan 8.190 nan 0.000 0.423 219 V N 3.453 123.453 119.914 0.144 0.000 2.539 219 V HA 0.581 4.698 4.120 -0.005 0.000 0.292 219 V C 0.355 176.368 176.094 -0.135 0.000 1.045 219 V CA -0.151 62.160 62.300 0.019 0.000 0.945 219 V CB 1.890 33.804 31.823 0.151 0.000 0.993 219 V HN 0.957 nan 8.190 nan 0.000 0.464 220 T N 2.869 117.164 114.554 -0.433 0.000 2.863 220 T HA 0.471 4.818 4.350 -0.005 0.000 0.285 220 T C -0.889 173.319 174.700 -0.820 0.000 1.009 220 T CA -0.330 61.395 62.100 -0.626 0.000 0.989 220 T CB 1.496 69.951 68.868 -0.688 0.000 1.004 220 T HN 0.825 nan 8.240 nan 0.000 0.455 221 C N 3.372 122.229 119.300 -0.739 0.000 2.482 221 C HA 0.842 5.299 4.460 -0.005 0.000 0.317 221 C C -0.382 174.320 174.990 -0.481 0.000 1.197 221 C CA -0.381 58.260 59.018 -0.629 0.000 1.432 221 C CB 0.271 27.496 27.740 -0.858 0.000 2.062 221 C HN 0.811 nan 8.230 nan 0.000 0.471 222 V N 7.003 126.843 119.914 -0.123 0.000 2.628 222 V HA 0.864 4.981 4.120 -0.005 0.000 0.306 222 V C -0.909 175.202 176.094 0.029 0.000 1.045 222 V CA -0.179 62.120 62.300 -0.002 0.000 0.905 222 V CB 2.162 34.020 31.823 0.058 0.000 0.997 222 V HN 0.775 nan 8.190 nan 0.000 0.436 223 V N 7.221 127.175 119.914 0.068 0.000 2.531 223 V HA 0.693 4.810 4.120 -0.005 0.000 0.301 223 V C -0.240 175.886 176.094 0.054 0.000 1.034 223 V CA -0.755 61.591 62.300 0.076 0.000 0.865 223 V CB 1.671 33.569 31.823 0.124 0.000 0.995 223 V HN 1.061 nan 8.190 nan 0.000 0.424 224 R N 2.534 123.050 120.500 0.027 0.000 2.888 224 R HA 0.699 5.036 4.340 -0.005 0.000 0.266 224 R C -0.094 176.208 176.300 0.002 0.000 1.020 224 R CA -0.917 55.189 56.100 0.010 0.000 0.963 224 R CB 0.761 31.054 30.300 -0.011 0.000 1.197 224 R HN 0.441 nan 8.270 nan 0.000 0.481 225 N N -0.948 117.750 118.700 -0.004 0.000 2.741 225 N HA -0.180 4.557 4.740 -0.005 0.000 0.251 225 N C -0.809 174.697 175.510 -0.007 0.000 1.112 225 N CA 0.721 53.765 53.050 -0.010 0.000 0.750 225 N CB -1.247 37.230 38.487 -0.017 0.000 1.119 225 N HN 0.555 nan 8.380 nan 0.000 0.561 226 L N 2.513 123.738 121.223 0.003 0.000 2.410 226 L HA 0.293 4.630 4.340 -0.005 0.000 0.273 226 L C -1.441 175.430 176.870 0.001 0.000 1.144 226 L CA -0.999 53.845 54.840 0.007 0.000 0.863 226 L CB 0.214 42.288 42.059 0.024 0.000 1.140 226 L HN 0.005 nan 8.230 nan 0.000 0.463 227 P HA 0.128 nan 4.420 nan 0.000 0.272 227 P C -0.812 176.488 177.300 0.000 0.000 1.230 227 P CA -0.409 62.688 63.100 -0.006 0.000 0.788 227 P CB 0.154 31.848 31.700 -0.011 0.000 0.949 228 T N -2.849 111.704 114.554 -0.001 0.000 2.868 228 T HA 0.463 4.810 4.350 -0.005 0.000 0.292 228 T C 1.195 175.895 174.700 0.000 0.000 1.028 228 T CA 0.307 62.407 62.100 0.000 0.000 1.059 228 T CB 0.561 69.428 68.868 -0.001 0.000 0.991 228 T HN 0.816 nan 8.240 nan 0.000 0.531 229 G N 0.414 109.215 108.800 0.002 0.000 2.232 229 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.226 229 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.226 229 G C -0.095 174.807 174.900 0.003 0.000 0.996 229 G CA -0.254 44.847 45.100 0.002 0.000 0.626 229 G HN 0.818 nan 8.290 nan 0.000 0.509 230 L N 1.828 123.055 121.223 0.005 0.000 2.513 230 L HA 0.529 4.866 4.340 -0.005 0.000 0.272 230 L C 1.096 177.969 176.870 0.004 0.000 1.187 230 L CA 1.859 56.704 54.840 0.008 0.000 0.895 230 L CB 0.459 42.526 42.059 0.014 0.000 1.147 230 L HN 1.516 nan 8.230 nan 0.000 0.483 231 G N 3.154 111.954 108.800 0.000 0.000 2.453 231 G HA2 0.065 4.022 3.960 -0.005 0.000 0.665 231 G HA3 0.065 4.022 3.960 -0.005 0.000 0.665 231 G C -0.702 174.194 174.900 -0.007 0.000 1.411 231 G CA -0.864 44.233 45.100 -0.006 0.000 0.889 231 G HN 0.349 nan 8.290 nan 0.000 0.651 232 E N 1.823 122.017 120.200 -0.011 0.000 3.659 232 E HA 0.260 4.607 4.350 -0.005 0.000 0.217 232 E C -2.083 174.510 176.600 -0.012 0.000 1.141 232 E CA -1.356 55.040 56.400 -0.007 0.000 1.340 232 E CB 1.151 30.848 29.700 -0.005 0.000 1.295 232 E HN 0.474 nan 8.360 nan 0.000 0.434 233 P HA -0.184 nan 4.420 nan 0.000 0.271 233 P C 0.661 177.913 177.300 -0.081 0.000 1.197 233 P CA 0.236 63.305 63.100 -0.050 0.000 0.777 233 P CB 0.857 32.529 31.700 -0.047 0.000 0.827 234 C N -0.881 118.328 119.300 -0.151 0.000 5.879 234 C HA -0.259 4.198 4.460 -0.005 0.000 0.328 234 C C 1.806 176.584 174.990 -0.354 0.000 2.431 234 C CA 0.715 59.541 59.018 -0.320 0.000 2.195 234 C CB -2.437 25.127 27.740 -0.292 0.000 3.236 234 C HN 0.583 nan 8.230 nan 0.000 0.264 235 F N 0.815 120.744 119.950 -0.036 0.000 2.559 235 F HA 0.239 4.762 4.527 -0.006 0.000 0.286 235 F C 1.399 177.164 175.800 -0.059 0.000 1.108 235 F CA 1.381 59.353 58.000 -0.045 0.000 1.436 235 F CB -0.014 38.958 39.000 -0.046 0.000 1.130 235 F HN 0.317 nan 8.300 nan 0.000 0.584 236 D N 0.830 121.289 120.400 0.097 0.000 3.035 236 D HA 0.094 4.730 4.640 -0.005 0.000 0.290 236 D C -0.106 176.189 176.300 -0.010 0.000 1.360 236 D CA 0.019 54.031 54.000 0.021 0.000 0.862 236 D CB -0.024 40.777 40.800 0.001 0.000 1.078 236 D HN 0.102 nan 8.370 nan 0.000 0.487 237 K N 0.593 120.984 120.400 -0.015 0.000 2.436 237 K HA -0.008 4.309 4.320 -0.005 0.000 0.275 237 K C 1.313 177.896 176.600 -0.029 0.000 0.999 237 K CA -0.595 55.677 56.287 -0.025 0.000 0.980 237 K CB 1.371 33.853 32.500 -0.031 0.000 0.919 237 K HN -0.032 nan 8.250 nan 0.000 0.484 238 L N 3.877 125.087 121.223 -0.022 0.000 1.991 238 L HA -0.306 4.030 4.340 -0.005 0.000 0.221 238 L C 2.406 179.252 176.870 -0.040 0.000 1.079 238 L CA 2.045 56.873 54.840 -0.020 0.000 0.778 238 L CB -0.654 41.405 42.059 -0.000 0.000 0.893 238 L HN 0.831 nan 8.230 nan 0.000 0.437 239 E N -0.576 119.607 120.200 -0.027 0.000 2.267 239 E HA -0.216 4.131 4.350 -0.005 0.000 0.197 239 E C 1.835 178.330 176.600 -0.175 0.000 0.998 239 E CA 1.369 57.747 56.400 -0.038 0.000 0.830 239 E CB -0.562 29.169 29.700 0.053 0.000 0.751 239 E HN 0.608 nan 8.360 nan 0.000 0.491 240 A N 0.832 123.580 122.820 -0.121 0.000 1.930 240 A HA 0.012 4.329 4.320 -0.005 0.000 0.215 240 A C 2.165 179.671 177.584 -0.132 0.000 1.176 240 A CA 1.070 53.027 52.037 -0.134 0.000 0.632 240 A CB -0.171 18.796 19.000 -0.055 0.000 0.819 240 A HN 0.087 nan 8.150 nan 0.000 0.445 241 M N -0.019 119.524 119.600 -0.096 0.000 2.099 241 M HA 0.011 4.488 4.480 -0.005 0.000 0.262 241 M C 2.061 178.338 176.300 -0.039 0.000 1.067 241 M CA 1.093 56.368 55.300 -0.041 0.000 1.124 241 M CB -1.519 31.060 32.600 -0.036 0.000 1.353 241 M HN 0.350 nan 8.290 nan 0.000 0.410 242 L N -0.553 120.565 121.223 -0.176 0.000 2.017 242 L HA -0.194 4.143 4.340 -0.005 0.000 0.208 242 L C 2.566 179.033 176.870 -0.671 0.000 1.073 242 L CA 1.292 55.933 54.840 -0.333 0.000 0.745 242 L CB -0.895 40.953 42.059 -0.352 0.000 0.894 242 L HN 0.299 nan 8.230 nan 0.000 0.432 243 A N -1.122 121.074 122.820 -1.041 0.000 1.933 243 A HA -0.278 4.039 4.320 -0.005 0.000 0.218 243 A C 2.276 179.591 177.584 -0.448 0.000 1.175 243 A CA 1.661 52.945 52.037 -1.254 0.000 0.628 243 A CB -0.933 17.428 19.000 -1.064 0.000 0.814 243 A HN 0.548 nan 8.150 nan 0.000 0.444 244 H N 0.051 118.944 119.070 -0.295 0.000 2.353 244 H HA -0.068 4.486 4.556 -0.004 0.000 0.300 244 H C 2.195 177.490 175.328 -0.055 0.000 1.090 244 H CA 1.662 57.646 56.048 -0.107 0.000 1.327 244 H CB -0.130 29.622 29.762 -0.017 0.000 1.383 244 H HN 0.407 nan 8.280 nan 0.000 0.508 245 A N 1.220 124.006 122.820 -0.057 0.000 1.873 245 A HA -0.129 4.188 4.320 -0.005 0.000 0.215 245 A C 2.483 179.950 177.584 -0.196 0.000 1.186 245 A CA 1.563 53.516 52.037 -0.140 0.000 0.616 245 A CB -0.383 18.599 19.000 -0.030 0.000 0.823 245 A HN 0.328 nan 8.150 nan 0.000 0.442 246 M N -0.971 118.542 119.600 -0.145 0.000 2.200 246 M HA 0.076 4.553 4.480 -0.005 0.000 0.265 246 M C 2.018 178.270 176.300 -0.080 0.000 1.066 246 M CA 1.074 56.353 55.300 -0.035 0.000 1.127 246 M CB -1.377 31.297 32.600 0.123 0.000 1.379 246 M HN 0.325 nan 8.290 nan 0.000 0.420 247 L N 0.262 121.405 121.223 -0.134 0.000 2.291 247 L HA -0.121 4.216 4.340 -0.005 0.000 0.214 247 L C 2.523 179.312 176.870 -0.135 0.000 1.120 247 L CA 1.114 55.879 54.840 -0.125 0.000 0.799 247 L CB -0.465 41.529 42.059 -0.107 0.000 0.925 247 L HN 0.391 nan 8.230 nan 0.000 0.446 248 S N -0.663 114.923 115.700 -0.190 0.000 2.481 248 S HA 0.002 4.469 4.470 -0.005 0.000 0.231 248 S C 0.960 175.502 174.600 -0.097 0.000 0.996 248 S CA -0.071 58.025 58.200 -0.173 0.000 0.942 248 S CB -0.665 62.375 63.200 -0.266 0.000 0.768 248 S HN 0.253 nan 8.310 nan 0.000 0.520 249 I N 3.015 123.551 120.570 -0.058 0.000 2.648 249 I HA 0.200 4.367 4.170 -0.005 0.000 0.284 249 I C -2.339 173.820 176.117 0.070 0.000 1.153 249 I CA -2.237 59.084 61.300 0.037 0.000 1.426 249 I CB 0.143 38.241 38.000 0.163 0.000 1.381 249 I HN 0.020 nan 8.210 nan 0.000 0.571 250 P HA -0.019 nan 4.420 nan 0.000 0.265 250 P C 0.423 177.824 177.300 0.169 0.000 1.193 250 P CA 0.657 63.805 63.100 0.080 0.000 0.765 250 P CB 0.833 32.566 31.700 0.055 0.000 0.823 251 A N 2.182 125.073 122.820 0.118 0.000 3.907 251 A HA -0.213 4.104 4.320 -0.005 0.000 0.257 251 A C 0.870 178.510 177.584 0.092 0.000 0.945 251 A CA 1.298 53.431 52.037 0.161 0.000 1.394 251 A CB -2.916 16.242 19.000 0.265 0.000 1.011 251 A HN 0.681 nan 8.150 nan 0.000 0.829 252 S N 0.153 115.809 115.700 -0.075 0.000 2.533 252 S HA 0.538 5.005 4.470 -0.005 0.000 0.282 252 S C 0.463 174.920 174.600 -0.237 0.000 1.304 252 S CA 0.303 58.212 58.200 -0.486 0.000 1.063 252 S CB 1.009 63.902 63.200 -0.512 0.000 0.881 252 S HN 0.360 nan 8.310 nan 0.000 0.493 253 K N 2.003 122.270 120.400 -0.222 0.000 2.478 253 K HA 0.386 4.703 4.320 -0.005 0.000 0.205 253 K C 0.745 177.306 176.600 -0.065 0.000 1.033 253 K CA 0.239 56.462 56.287 -0.107 0.000 1.091 253 K CB 0.549 33.002 32.500 -0.079 0.000 0.844 253 K HN 0.930 nan 8.250 nan 0.000 0.507 254 G N 0.619 109.382 108.800 -0.063 0.000 2.360 254 G HA2 0.372 4.329 3.960 -0.005 0.000 0.276 254 G HA3 0.372 4.329 3.960 -0.005 0.000 0.276 254 G C -2.057 172.937 174.900 0.156 0.000 1.256 254 G CA -0.824 44.311 45.100 0.058 0.000 0.890 254 G HN 0.037 nan 8.290 nan 0.000 0.486 255 F N 0.736 120.716 119.950 0.049 0.000 2.680 255 F HA 0.600 5.124 4.527 -0.005 0.000 0.315 255 F C -1.469 174.406 175.800 0.127 0.000 1.099 255 F CA -0.289 57.748 58.000 0.062 0.000 1.033 255 F CB 1.649 40.642 39.000 -0.011 0.000 1.285 255 F HN 0.935 nan 8.300 nan 0.000 0.457 256 E N 6.241 126.184 120.200 -0.428 0.000 2.366 256 E HA 0.650 4.996 4.350 -0.005 0.000 0.278 256 E C -2.079 174.239 176.600 -0.470 0.000 0.923 256 E CA -1.052 55.206 56.400 -0.237 0.000 0.761 256 E CB 3.184 32.929 29.700 0.075 0.000 1.231 256 E HN 0.754 nan 8.360 nan 0.000 0.443 257 I N 1.835 122.266 120.570 -0.232 0.000 2.608 257 I HA 0.548 4.715 4.170 -0.005 0.000 0.295 257 I C 0.712 176.709 176.117 -0.201 0.000 1.049 257 I CA 0.266 61.449 61.300 -0.195 0.000 1.063 257 I CB 1.384 39.363 38.000 -0.036 0.000 1.248 257 I HN 0.982 nan 8.210 nan 0.000 0.424 258 G N 4.540 113.053 108.800 -0.479 0.000 2.629 258 G HA2 -0.415 3.542 3.960 -0.005 0.000 0.313 258 G HA3 -0.415 3.542 3.960 -0.005 0.000 0.313 258 G C 0.856 175.788 174.900 0.055 0.000 1.217 258 G CA 0.792 45.622 45.100 -0.451 0.000 0.994 258 G HN 1.081 nan 8.290 nan 0.000 0.549 259 S N 1.114 116.849 115.700 0.059 0.000 2.423 259 S HA 0.291 4.757 4.470 -0.005 0.000 0.231 259 S C 2.640 177.328 174.600 0.147 0.000 1.014 259 S CA 1.461 59.744 58.200 0.138 0.000 0.965 259 S CB -0.853 62.464 63.200 0.196 0.000 0.785 259 S HN 2.817 nan 8.310 nan 0.000 0.495 260 G N 1.591 110.430 108.800 0.065 0.000 2.596 260 G HA2 -0.334 3.622 3.960 -0.005 0.000 0.295 260 G HA3 -0.334 3.622 3.960 -0.005 0.000 0.295 260 G C 0.361 175.248 174.900 -0.021 0.000 1.240 260 G CA 0.490 45.591 45.100 0.003 0.000 0.985 260 G HN 0.402 nan 8.290 nan 0.000 0.555 261 F N 2.019 122.004 119.950 0.059 0.000 2.187 261 F HA 0.038 4.562 4.527 -0.005 0.000 0.295 261 F C 3.137 178.977 175.800 0.066 0.000 1.091 261 F CA 2.250 60.282 58.000 0.054 0.000 1.308 261 F CB -0.332 38.687 39.000 0.031 0.000 1.030 261 F HN 0.586 nan 8.300 nan 0.000 0.487 262 Q N -0.504 119.451 119.800 0.259 0.000 2.167 262 Q HA -0.071 4.265 4.340 -0.005 0.000 0.202 262 Q C 2.257 178.370 176.000 0.188 0.000 0.970 262 Q CA 1.447 57.356 55.803 0.178 0.000 0.855 262 Q CB -1.130 27.684 28.738 0.127 0.000 0.911 262 Q HN 0.407 nan 8.270 nan 0.000 0.438 263 G N 1.007 109.951 108.800 0.241 0.000 2.708 263 G HA2 -0.017 3.940 3.960 -0.005 0.000 0.210 263 G HA3 -0.017 3.940 3.960 -0.005 0.000 0.210 263 G C 1.364 176.434 174.900 0.284 0.000 1.141 263 G CA 0.295 45.611 45.100 0.359 0.000 0.788 263 G HN 0.215 nan 8.290 nan 0.000 0.531 264 V N 1.616 121.629 119.914 0.165 0.000 2.427 264 V HA -0.167 3.950 4.120 -0.005 0.000 0.248 264 V C 3.064 179.206 176.094 0.081 0.000 1.051 264 V CA 2.119 64.474 62.300 0.092 0.000 1.048 264 V CB -0.261 31.614 31.823 0.087 0.000 0.666 264 V HN 0.584 nan 8.190 nan 0.000 0.456 265 S N -0.791 114.964 115.700 0.093 0.000 2.515 265 S HA 0.050 4.517 4.470 -0.005 0.000 0.231 265 S C 0.679 175.310 174.600 0.051 0.000 0.987 265 S CA 0.085 58.322 58.200 0.061 0.000 0.936 265 S CB -0.340 62.891 63.200 0.051 0.000 0.766 265 S HN 0.261 nan 8.310 nan 0.000 0.528 266 V N 3.709 123.676 119.914 0.087 0.000 2.439 266 V HA 0.423 4.540 4.120 -0.005 0.000 0.282 266 V C -2.164 174.018 176.094 0.146 0.000 1.039 266 V CA -2.074 60.271 62.300 0.076 0.000 0.913 266 V CB 1.041 32.853 31.823 -0.017 0.000 0.983 266 V HN 0.229 nan 8.190 nan 0.000 0.460 267 P HA 0.171 nan 4.420 nan 0.000 0.272 267 P C 1.052 178.433 177.300 0.134 0.000 1.240 267 P CA 0.043 63.199 63.100 0.093 0.000 0.791 267 P CB 0.618 32.369 31.700 0.085 0.000 0.978 268 G N 0.622 109.453 108.800 0.051 0.000 2.480 268 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.216 268 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.216 268 G C 1.655 176.649 174.900 0.157 0.000 1.200 268 G CA 1.438 46.565 45.100 0.045 0.000 0.782 268 G HN 0.599 nan 8.290 nan 0.000 0.554 269 S N 0.834 116.616 115.700 0.138 0.000 2.378 269 S HA -0.243 4.224 4.470 -0.005 0.000 0.229 269 S C 2.114 176.866 174.600 0.253 0.000 1.052 269 S CA 2.017 60.313 58.200 0.160 0.000 1.084 269 S CB -0.487 62.784 63.200 0.117 0.000 0.950 269 S HN 0.444 nan 8.310 nan 0.000 0.440 270 K N -0.094 120.500 120.400 0.323 0.000 2.283 270 K HA -0.042 4.274 4.320 -0.005 0.000 0.202 270 K C 2.142 179.112 176.600 0.616 0.000 1.048 270 K CA 1.245 57.838 56.287 0.511 0.000 0.948 270 K CB -0.208 32.611 32.500 0.532 0.000 0.742 270 K HN 0.520 nan 8.250 nan 0.000 0.458 271 H N 0.331 119.628 119.070 0.379 0.000 2.326 271 H HA 0.007 4.560 4.556 -0.005 0.000 0.301 271 H C 1.338 176.744 175.328 0.131 0.000 1.081 271 H CA 1.489 57.704 56.048 0.279 0.000 1.334 271 H CB 0.213 30.090 29.762 0.192 0.000 1.385 271 H HN 0.175 nan 8.280 nan 0.000 0.504 272 N N 0.456 119.309 118.700 0.253 0.000 2.254 272 N HA -0.009 4.728 4.740 -0.005 0.000 0.190 272 N C -0.425 175.151 175.510 0.110 0.000 1.107 272 N CA 0.126 53.259 53.050 0.139 0.000 0.869 272 N CB 0.419 38.976 38.487 0.116 0.000 0.983 272 N HN 0.281 nan 8.380 nan 0.000 0.487 273 D N 1.394 121.889 120.400 0.159 0.000 2.389 273 D HA 0.108 4.745 4.640 -0.005 0.000 0.247 273 D C -1.362 174.983 176.300 0.075 0.000 1.128 273 D CA -1.500 52.589 54.000 0.147 0.000 0.884 273 D CB 1.465 42.394 40.800 0.216 0.000 1.194 273 D HN 0.003 nan 8.370 nan 0.000 0.441 274 P HA 0.013 nan 4.420 nan 0.000 0.226 274 P C -0.513 176.416 177.300 -0.619 0.000 1.153 274 P CA 0.736 63.659 63.100 -0.296 0.000 0.777 274 P CB 0.236 31.719 31.700 -0.361 0.000 0.794 275 F N -1.945 118.070 119.950 0.107 0.000 2.547 275 F HA 0.470 4.994 4.527 -0.005 0.000 0.316 275 F C 0.091 176.000 175.800 0.182 0.000 1.121 275 F CA -1.246 56.826 58.000 0.120 0.000 0.911 275 F CB 1.317 40.362 39.000 0.074 0.000 1.179 275 F HN -0.212 nan 8.300 nan 0.000 0.443 287 K N 2.944 123.250 120.400 -0.157 0.000 2.539 287 K HA 0.071 4.388 4.320 -0.005 0.000 0.271 287 K C 0.638 177.171 176.600 -0.112 0.000 1.004 287 K CA 1.137 57.363 56.287 -0.101 0.000 1.117 287 K CB 0.153 32.588 32.500 -0.108 0.000 0.815 287 K HN 0.866 nan 8.250 nan 0.000 0.481 288 T N 1.271 115.733 114.554 -0.153 0.000 2.927 288 T HA 0.130 4.477 4.350 -0.005 0.000 0.281 288 T C 0.266 174.864 174.700 -0.169 0.000 0.998 288 T CA -1.091 60.911 62.100 -0.163 0.000 1.019 288 T CB 1.055 69.799 68.868 -0.206 0.000 1.061 288 T HN 0.584 nan 8.240 nan 0.000 0.518 289 N N 1.869 120.515 118.700 -0.090 0.000 2.411 289 N HA -0.022 4.715 4.740 -0.005 0.000 0.282 289 N C 0.192 175.706 175.510 0.007 0.000 1.322 289 N CA 0.156 53.208 53.050 0.005 0.000 0.943 289 N CB -0.213 38.357 38.487 0.139 0.000 1.266 289 N HN 0.530 nan 8.380 nan 0.000 0.486 290 N N 0.800 119.430 118.700 -0.117 0.000 2.348 290 N HA -0.061 4.675 4.740 -0.005 0.000 0.183 290 N C 1.387 176.847 175.510 -0.083 0.000 1.094 290 N CA 0.348 53.277 53.050 -0.202 0.000 0.885 290 N CB 0.129 38.335 38.487 -0.468 0.000 1.065 290 N HN 0.557 nan 8.380 nan 0.000 0.472 291 S N -0.016 115.647 115.700 -0.063 0.000 2.428 291 S HA 0.095 4.562 4.470 -0.005 0.000 0.230 291 S C 1.531 176.040 174.600 -0.153 0.000 1.014 291 S CA 0.985 59.149 58.200 -0.060 0.000 0.957 291 S CB -0.180 63.001 63.200 -0.032 0.000 0.784 291 S HN 0.347 nan 8.310 nan 0.000 0.499 292 G N 0.615 109.254 108.800 -0.268 0.000 2.137 292 G HA2 0.184 4.140 3.960 -0.005 0.000 0.237 292 G HA3 0.184 4.140 3.960 -0.005 0.000 0.237 292 G C 0.986 175.770 174.900 -0.193 0.000 1.002 292 G CA 0.300 45.091 45.100 -0.515 0.000 0.702 292 G HN 1.835 nan 8.290 nan 0.000 0.515 293 G N -2.758 105.995 108.800 -0.079 0.000 2.132 293 G HA2 0.180 4.137 3.960 -0.005 0.000 0.234 293 G HA3 0.180 4.137 3.960 -0.005 0.000 0.234 293 G C 0.737 175.631 174.900 -0.010 0.000 0.989 293 G CA 1.200 46.290 45.100 -0.017 0.000 0.676 293 G HN 2.369 nan 8.290 nan 0.000 0.522 294 V N -3.480 116.421 119.914 -0.021 0.000 2.789 294 V HA 0.922 5.039 4.120 -0.005 0.000 0.311 294 V C -0.645 175.442 176.094 -0.012 0.000 1.073 294 V CA -1.101 61.193 62.300 -0.010 0.000 0.921 294 V CB 2.018 33.839 31.823 -0.004 0.000 1.009 294 V HN 0.340 nan 8.190 nan 0.000 0.426 295 Q N 2.105 121.899 119.800 -0.010 0.000 2.271 295 Q HA 0.623 4.960 4.340 -0.005 0.000 0.268 295 Q C 0.564 176.556 176.000 -0.013 0.000 1.021 295 Q CA -0.391 55.407 55.803 -0.010 0.000 0.802 295 Q CB 1.948 30.682 28.738 -0.007 0.000 1.282 295 Q HN 1.839 nan 8.270 nan 0.000 0.431 296 G N 1.349 110.138 108.800 -0.017 0.000 2.203 296 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.263 296 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.263 296 G C 0.742 175.626 174.900 -0.027 0.000 1.012 296 G CA 0.689 45.775 45.100 -0.024 0.000 0.749 296 G HN 1.487 nan 8.290 nan 0.000 0.512 297 G N -1.200 107.586 108.800 -0.023 0.000 2.143 297 G HA2 -0.062 3.895 3.960 -0.005 0.000 0.249 297 G HA3 -0.062 3.895 3.960 -0.005 0.000 0.249 297 G C 0.407 175.298 174.900 -0.015 0.000 0.981 297 G CA 0.766 45.853 45.100 -0.022 0.000 0.665 297 G HN 2.320 nan 8.290 nan 0.000 0.528 298 I N -1.693 118.870 120.570 -0.011 0.000 2.647 298 I HA 0.757 4.924 4.170 -0.005 0.000 0.295 298 I C 0.413 176.529 176.117 -0.001 0.000 1.078 298 I CA -0.504 60.793 61.300 -0.005 0.000 1.048 298 I CB 2.080 40.077 38.000 -0.005 0.000 1.239 298 I HN 0.478 nan 8.210 nan 0.000 0.421 299 S N 3.458 119.161 115.700 0.004 0.000 2.626 299 S HA -0.063 4.404 4.470 -0.005 0.000 0.303 299 S C 0.567 175.168 174.600 0.003 0.000 1.256 299 S CA 0.292 58.497 58.200 0.007 0.000 1.069 299 S CB -0.052 63.155 63.200 0.013 0.000 0.807 299 S HN 0.899 nan 8.310 nan 0.000 0.500 300 N N 2.365 121.066 118.700 0.002 0.000 2.230 300 N HA 0.274 5.011 4.740 -0.005 0.000 0.202 300 N C 1.230 176.740 175.510 -0.000 0.000 1.119 300 N CA 0.174 53.223 53.050 -0.001 0.000 0.851 300 N CB -0.016 38.469 38.487 -0.004 0.000 0.990 300 N HN 1.180 nan 8.380 nan 0.000 0.497 301 G N -0.432 108.370 108.800 0.003 0.000 2.241 301 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.244 301 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.244 301 G C -0.109 174.793 174.900 0.003 0.000 0.998 301 G CA 0.149 45.249 45.100 0.002 0.000 0.621 301 G HN 0.473 nan 8.290 nan 0.000 0.519 302 E N 0.869 121.072 120.200 0.004 0.000 2.391 302 E HA 0.356 4.703 4.350 -0.005 0.000 0.255 302 E C 0.300 176.916 176.600 0.026 0.000 1.187 302 E CA -0.695 55.710 56.400 0.009 0.000 0.941 302 E CB 0.241 29.945 29.700 0.006 0.000 1.010 302 E HN 0.295 nan 8.360 nan 0.000 0.458 303 N N 0.862 119.586 118.700 0.040 0.000 2.441 303 N HA 0.050 4.786 4.740 -0.005 0.000 0.251 303 N C -0.528 175.046 175.510 0.106 0.000 1.242 303 N CA 0.483 53.576 53.050 0.072 0.000 0.898 303 N CB 0.327 38.860 38.487 0.077 0.000 1.100 303 N HN 0.305 nan 8.380 nan 0.000 0.443 304 I N 2.481 123.117 120.570 0.110 0.000 2.336 304 I HA 0.267 4.434 4.170 -0.005 0.000 0.292 304 I C -0.722 175.496 176.117 0.167 0.000 0.991 304 I CA -0.833 60.528 61.300 0.102 0.000 1.227 304 I CB 0.547 38.634 38.000 0.146 0.000 1.366 304 I HN 0.507 nan 8.210 nan 0.000 0.466 305 Y N 5.727 126.063 120.300 0.061 0.000 2.534 305 Y HA 0.784 5.331 4.550 -0.005 0.000 0.345 305 Y C -1.238 174.664 175.900 0.003 0.000 1.031 305 Y CA -1.548 56.514 58.100 -0.064 0.000 1.022 305 Y CB 1.361 39.789 38.460 -0.054 0.000 1.292 305 Y HN 0.440 nan 8.280 nan 0.000 0.459 306 F N -0.816 119.133 119.950 -0.002 0.000 2.711 306 F HA 0.907 5.431 4.527 -0.005 0.000 0.313 306 F C -1.294 174.401 175.800 -0.175 0.000 1.141 306 F CA -1.374 56.484 58.000 -0.236 0.000 0.941 306 F CB 1.678 40.379 39.000 -0.498 0.000 1.349 306 F HN 0.503 nan 8.300 nan 0.000 0.464 307 S N 0.441 116.095 115.700 -0.077 0.000 2.549 307 S HA 0.815 5.282 4.470 -0.005 0.000 0.280 307 S C -1.615 172.982 174.600 -0.006 0.000 1.109 307 S CA -0.740 57.425 58.200 -0.058 0.000 0.905 307 S CB 2.224 65.396 63.200 -0.047 0.000 1.081 307 S HN 0.631 nan 8.310 nan 0.000 0.477 308 V N 4.090 124.029 119.914 0.042 0.000 2.525 308 V HA 0.499 4.615 4.120 -0.005 0.000 0.299 308 V C -2.438 173.595 176.094 -0.102 0.000 1.034 308 V CA -1.933 60.358 62.300 -0.015 0.000 0.863 308 V CB 1.834 33.672 31.823 0.024 0.000 0.999 308 V HN 0.658 nan 8.190 nan 0.000 0.423 309 P HA 0.462 nan 4.420 nan 0.000 0.279 309 P C -1.286 175.824 177.300 -0.316 0.000 1.239 309 P CA -0.233 62.794 63.100 -0.120 0.000 0.789 309 P CB 0.940 32.583 31.700 -0.094 0.000 0.933 310 F N 1.466 121.415 119.950 -0.000 0.000 2.520 310 F HA 0.385 4.909 4.527 -0.005 0.000 0.322 310 F C 1.045 176.838 175.800 -0.011 0.000 1.103 310 F CA -0.738 57.262 58.000 -0.001 0.000 0.926 310 F CB 2.250 41.251 39.000 0.001 0.000 1.154 310 F HN 0.213 nan 8.300 nan 0.000 0.453 311 K N 0.496 120.985 120.400 0.148 0.000 2.144 311 K HA 0.399 4.715 4.320 -0.005 0.000 0.270 311 K C 0.573 177.227 176.600 0.089 0.000 1.005 311 K CA -0.253 56.082 56.287 0.080 0.000 0.932 311 K CB 1.501 34.021 32.500 0.033 0.000 1.021 311 K HN 0.642 nan 8.250 nan 0.000 0.462 312 S N 1.464 117.193 115.700 0.049 0.000 2.399 312 S HA -0.033 4.434 4.470 -0.005 0.000 0.231 312 S C 0.742 175.384 174.600 0.069 0.000 1.022 312 S CA 0.357 58.586 58.200 0.048 0.000 0.983 312 S CB -0.624 62.584 63.200 0.014 0.000 0.803 312 S HN 0.563 nan 8.310 nan 0.000 0.480 338 H N -0.528 118.543 119.070 0.001 0.000 3.980 338 H HA 0.443 4.996 4.556 -0.005 0.000 0.225 338 H C -0.236 175.090 175.328 -0.003 0.000 1.531 338 H CA 0.062 56.109 56.048 -0.002 0.000 1.357 338 H CB 0.840 30.604 29.762 0.002 0.000 0.873 338 H HN 0.574 nan 8.280 nan 0.000 0.645 339 D N -1.658 118.841 120.400 0.165 0.000 2.168 339 D HA 0.007 4.644 4.640 -0.005 0.000 0.075 339 D C -1.584 174.746 176.300 0.050 0.000 1.480 339 D CA 0.077 54.120 54.000 0.071 0.000 1.128 339 D CB -0.690 40.133 40.800 0.038 0.000 2.785 339 D HN 0.277 nan 8.370 nan 0.000 0.205 340 P HA 0.299 nan 4.420 nan 0.000 0.255 340 P C 0.030 177.339 177.300 0.015 0.000 1.301 340 P CA 0.377 63.492 63.100 0.025 0.000 0.817 340 P CB -0.101 31.611 31.700 0.019 0.000 1.259 341 A N 0.182 123.007 122.820 0.008 0.000 2.324 341 A HA 0.111 4.428 4.320 -0.005 0.000 0.240 341 A C 1.759 179.320 177.584 -0.038 0.000 1.347 341 A CA 0.035 52.066 52.037 -0.009 0.000 1.036 341 A CB -1.157 17.838 19.000 -0.008 0.000 0.917 341 A HN 0.141 nan 8.150 nan 0.000 0.519 342 V N -0.401 119.489 119.914 -0.040 0.000 2.307 342 V HA -0.176 3.940 4.120 -0.005 0.000 0.245 342 V C 2.442 178.419 176.094 -0.196 0.000 1.045 342 V CA 3.134 65.380 62.300 -0.089 0.000 1.024 342 V CB -0.585 31.215 31.823 -0.039 0.000 0.651 342 V HN 0.635 nan 8.190 nan 0.000 0.449 343 T N 0.991 115.455 114.554 -0.149 0.000 2.674 343 T HA -0.065 4.282 4.350 -0.005 0.000 0.265 343 T C -0.136 174.446 174.700 -0.197 0.000 1.039 343 T CA 2.051 64.026 62.100 -0.208 0.000 1.150 343 T CB -1.311 67.531 68.868 -0.043 0.000 0.864 343 T HN 0.493 nan 8.240 nan 0.000 0.427 344 P HA -0.008 nan 4.420 nan 0.000 0.219 344 P C 1.206 178.449 177.300 -0.095 0.000 1.146 344 P CA 1.020 64.077 63.100 -0.072 0.000 0.808 344 P CB -0.064 31.616 31.700 -0.033 0.000 0.779 345 R N -0.840 119.582 120.500 -0.129 0.000 2.276 345 R HA 0.222 4.559 4.340 -0.005 0.000 0.196 345 R C 2.099 178.299 176.300 -0.167 0.000 0.961 345 R CA 0.693 56.721 56.100 -0.120 0.000 1.024 345 R CB -0.535 29.704 30.300 -0.102 0.000 0.940 345 R HN 0.111 nan 8.270 nan 0.000 0.480 346 A N 1.247 123.888 122.820 -0.298 0.000 2.067 346 A HA -0.119 4.198 4.320 -0.005 0.000 0.219 346 A C 1.876 179.367 177.584 -0.154 0.000 1.158 346 A CA 0.911 52.730 52.037 -0.364 0.000 0.661 346 A CB -0.259 18.169 19.000 -0.954 0.000 0.801 346 A HN 0.100 nan 8.150 nan 0.000 0.452 347 I N 0.539 121.044 120.570 -0.108 0.000 2.087 347 I HA -0.212 3.955 4.170 -0.005 0.000 0.240 347 I C -0.579 175.538 176.117 -0.000 0.000 1.054 347 I CA 2.150 63.432 61.300 -0.030 0.000 1.311 347 I CB -0.896 37.101 38.000 -0.005 0.000 1.024 347 I HN 0.215 nan 8.210 nan 0.000 0.402 348 P HA -0.093 nan 4.420 nan 0.000 0.218 348 P C 2.000 179.307 177.300 0.012 0.000 1.149 348 P CA 1.515 64.618 63.100 0.005 0.000 0.817 348 P CB -0.090 31.606 31.700 -0.006 0.000 0.785 349 I N -1.289 119.281 120.570 0.000 0.000 2.252 349 I HA -0.167 4.000 4.170 -0.005 0.000 0.245 349 I C 2.136 178.290 176.117 0.061 0.000 1.102 349 I CA 1.161 62.470 61.300 0.015 0.000 1.385 349 I CB -0.851 37.152 38.000 0.004 0.000 1.064 349 I HN -0.185 nan 8.210 nan 0.000 0.414 350 V N 0.991 120.966 119.914 0.101 0.000 2.407 350 V HA -0.243 3.874 4.120 -0.005 0.000 0.248 350 V C 2.326 178.519 176.094 0.164 0.000 1.055 350 V CA 1.838 64.246 62.300 0.180 0.000 1.049 350 V CB -0.729 31.227 31.823 0.222 0.000 0.662 350 V HN 0.445 nan 8.190 nan 0.000 0.455 351 E N 0.463 120.726 120.200 0.105 0.000 2.072 351 E HA -0.118 4.229 4.350 -0.005 0.000 0.190 351 E C 2.376 179.024 176.600 0.081 0.000 0.982 351 E CA 1.154 57.612 56.400 0.097 0.000 0.803 351 E CB -0.358 29.382 29.700 0.066 0.000 0.755 351 E HN 0.586 nan 8.360 nan 0.000 0.453 352 A N 1.515 124.367 122.820 0.054 0.000 1.883 352 A HA -0.213 4.104 4.320 -0.005 0.000 0.217 352 A C 2.194 179.789 177.584 0.019 0.000 1.186 352 A CA 1.460 53.517 52.037 0.033 0.000 0.624 352 A CB -0.353 18.656 19.000 0.015 0.000 0.822 352 A HN 0.119 nan 8.150 nan 0.000 0.444 353 M N -0.515 119.085 119.600 -0.000 0.000 2.132 353 M HA -0.095 4.382 4.480 -0.005 0.000 0.263 353 M C 2.206 178.522 176.300 0.027 0.000 1.065 353 M CA 1.979 57.241 55.300 -0.063 0.000 1.122 353 M CB -1.910 30.630 32.600 -0.099 0.000 1.365 353 M HN 0.460 nan 8.290 nan 0.000 0.411 354 T N 1.292 115.907 114.554 0.102 0.000 2.759 354 T HA -0.101 4.245 4.350 -0.005 0.000 0.269 354 T C 1.896 176.656 174.700 0.100 0.000 1.042 354 T CA 1.635 63.825 62.100 0.149 0.000 1.140 354 T CB -0.323 68.707 68.868 0.271 0.000 0.864 354 T HN 0.491 nan 8.240 nan 0.000 0.455 355 A N 1.066 123.927 122.820 0.069 0.000 1.898 355 A HA 0.075 4.392 4.320 -0.005 0.000 0.216 355 A C 2.285 179.849 177.584 -0.033 0.000 1.181 355 A CA 1.050 53.102 52.037 0.024 0.000 0.620 355 A CB -0.681 18.332 19.000 0.022 0.000 0.819 355 A HN 0.480 nan 8.150 nan 0.000 0.442 356 L N -0.592 120.640 121.223 0.016 0.000 2.109 356 L HA -0.107 4.229 4.340 -0.005 0.000 0.207 356 L C 2.458 179.402 176.870 0.124 0.000 1.086 356 L CA 0.777 55.642 54.840 0.041 0.000 0.760 356 L CB -0.563 41.646 42.059 0.251 0.000 0.910 356 L HN 0.218 nan 8.230 nan 0.000 0.437 357 V N 0.197 120.238 119.914 0.213 0.000 2.407 357 V HA -0.273 3.844 4.120 -0.005 0.000 0.248 357 V C 2.354 178.481 176.094 0.054 0.000 1.055 357 V CA 1.615 64.025 62.300 0.184 0.000 1.049 357 V CB -0.365 31.562 31.823 0.173 0.000 0.662 357 V HN 0.348 nan 8.190 nan 0.000 0.455 358 L N -0.178 121.065 121.223 0.033 0.000 2.131 358 L HA -0.036 4.301 4.340 -0.005 0.000 0.206 358 L C 2.697 179.565 176.870 -0.003 0.000 1.087 358 L CA 1.283 56.136 54.840 0.022 0.000 0.767 358 L CB -0.689 41.395 42.059 0.040 0.000 0.917 358 L HN 0.337 nan 8.230 nan 0.000 0.441 359 A N -0.260 122.505 122.820 -0.091 0.000 1.930 359 A HA -0.260 4.057 4.320 -0.005 0.000 0.217 359 A C 1.947 179.466 177.584 -0.108 0.000 1.175 359 A CA 1.952 53.912 52.037 -0.129 0.000 0.627 359 A CB -0.535 18.096 19.000 -0.614 0.000 0.815 359 A HN 0.371 nan 8.150 nan 0.000 0.443 360 D N 0.008 120.338 120.400 -0.118 0.000 2.123 360 D HA -0.066 4.571 4.640 -0.005 0.000 0.196 360 D C 2.025 178.333 176.300 0.013 0.000 0.992 360 D CA 1.662 55.666 54.000 0.006 0.000 0.833 360 D CB -0.206 40.587 40.800 -0.011 0.000 0.954 360 D HN 0.337 nan 8.370 nan 0.000 0.455 361 A N -0.308 122.516 122.820 0.007 0.000 2.014 361 A HA -0.026 4.291 4.320 -0.005 0.000 0.218 361 A C 2.061 179.664 177.584 0.033 0.000 1.163 361 A CA 0.786 52.830 52.037 0.012 0.000 0.652 361 A CB -0.528 18.477 19.000 0.009 0.000 0.808 361 A HN 0.343 nan 8.150 nan 0.000 0.449 362 L N -0.050 121.211 121.223 0.064 0.000 2.005 362 L HA -0.059 4.277 4.340 -0.005 0.000 0.207 362 L C 2.277 179.210 176.870 0.106 0.000 1.072 362 L CA 1.548 56.446 54.840 0.097 0.000 0.744 362 L CB -0.604 41.559 42.059 0.174 0.000 0.895 362 L HN 0.393 nan 8.230 nan 0.000 0.433 363 L N -0.585 120.714 121.223 0.126 0.000 1.963 363 L HA -0.320 4.017 4.340 -0.005 0.000 0.220 363 L C 2.558 179.451 176.870 0.039 0.000 1.076 363 L CA 2.184 57.075 54.840 0.085 0.000 0.772 363 L CB -0.780 41.316 42.059 0.061 0.000 0.892 363 L HN 0.288 nan 8.230 nan 0.000 0.435 364 I N -0.695 119.891 120.570 0.026 0.000 2.399 364 I HA -0.307 3.860 4.170 -0.005 0.000 0.254 364 I C 2.731 178.851 176.117 0.004 0.000 1.146 364 I CA 1.125 62.430 61.300 0.009 0.000 1.412 364 I CB -0.411 37.590 38.000 0.001 0.000 1.076 364 I HN 0.507 nan 8.210 nan 0.000 0.432 365 Q N 1.814 121.618 119.800 0.007 0.000 2.089 365 Q HA -0.197 4.140 4.340 -0.005 0.000 0.195 365 Q C 2.163 178.141 176.000 -0.035 0.000 0.963 365 Q CA 1.355 57.154 55.803 -0.006 0.000 0.834 365 Q CB 0.014 28.753 28.738 0.002 0.000 0.906 365 Q HN 0.389 nan 8.270 nan 0.000 0.452 366 K N 0.193 120.577 120.400 -0.027 0.000 2.113 366 K HA -0.166 4.151 4.320 -0.005 0.000 0.208 366 K C 1.962 178.481 176.600 -0.135 0.000 1.047 366 K CA 1.470 57.719 56.287 -0.063 0.000 0.928 366 K CB -0.219 32.277 32.500 -0.006 0.000 0.716 366 K HN 0.266 nan 8.250 nan 0.000 0.446 367 A N 0.910 123.677 122.820 -0.087 0.000 1.978 367 A HA -0.143 4.174 4.320 -0.005 0.000 0.220 367 A C 1.857 179.346 177.584 -0.158 0.000 1.170 367 A CA 1.344 53.326 52.037 -0.091 0.000 0.636 367 A CB -0.256 18.737 19.000 -0.011 0.000 0.810 367 A HN 0.228 nan 8.150 nan 0.000 0.448 368 R N -0.309 120.118 120.500 -0.122 0.000 2.290 368 R HA 0.073 4.410 4.340 -0.005 0.000 0.197 368 R C -0.516 175.666 176.300 -0.197 0.000 0.913 368 R CA -0.128 55.958 56.100 -0.023 0.000 1.040 368 R CB -0.199 30.143 30.300 0.071 0.000 0.992 368 R HN 0.391 nan 8.270 nan 0.000 0.500 369 D N 1.042 121.245 120.400 -0.328 0.000 2.412 369 D HA 0.042 4.678 4.640 -0.005 0.000 0.257 369 D C -0.464 175.468 176.300 -0.613 0.000 1.217 369 D CA 0.903 54.728 54.000 -0.292 0.000 0.897 369 D CB 0.171 40.850 40.800 -0.201 0.000 1.132 369 D HN -0.152 nan 8.370 nan 0.000 0.493 370 F N 0.000 119.955 119.950 0.009 0.000 2.286 370 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 370 F CA 0.000 58.005 58.000 0.008 0.000 1.383 370 F CB 0.000 39.004 39.000 0.006 0.000 1.145 370 F HN 0.000 nan 8.300 nan 0.000 0.574