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 3pas_1_B DATA FIRST_RESID 3 DATA SEQUENCE QRDDSKRIAF LEATVREVAD HGFSATSVGK IAKAAGLSPA TLYIYYEDKE DATA SEQUENCE QLLLATFYYV SDQVIDAALD SFSRGKDLRE GLRRQWHTLF RIGLERPELF DATA SEQUENCE RYHETFTHSA WXTPEIQARN ESRAANLLNA VDQGKQSGLI KPVPFPLLET DATA SEQUENCE FXFRPIYHLV QRCLQGSFEG TDEHIELAFN XAWDAVADRR NT 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.001 176.000 0.001 0.000 1.003 3 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 3 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 4 R N 1.664 122.169 120.500 0.008 0.000 2.148 4 R HA -0.013 4.328 4.340 0.002 0.000 0.227 4 R C 1.839 178.139 176.300 -0.001 0.000 1.103 4 R CA 1.944 58.046 56.100 0.003 0.000 0.983 4 R CB -1.079 29.232 30.300 0.018 0.000 0.874 4 R HN 0.738 nan 8.270 nan 0.000 0.451 5 D N 0.536 120.951 120.400 0.024 0.000 2.097 5 D HA -0.148 4.493 4.640 0.002 0.000 0.197 5 D C 0.709 176.966 176.300 -0.073 0.000 0.984 5 D CA 1.357 55.379 54.000 0.035 0.000 0.826 5 D CB -0.107 40.754 40.800 0.102 0.000 0.973 5 D HN 0.414 nan 8.370 nan 0.000 0.460 6 D N -0.013 120.366 120.400 -0.035 0.000 2.149 6 D HA -0.145 4.497 4.640 0.002 0.000 0.198 6 D C 2.011 178.258 176.300 -0.089 0.000 0.990 6 D CA 0.836 54.810 54.000 -0.043 0.000 0.839 6 D CB -0.343 40.455 40.800 -0.004 0.000 0.948 6 D HN 0.147 nan 8.370 nan 0.000 0.460 7 S N -0.194 115.451 115.700 -0.091 0.000 2.387 7 S HA -0.103 4.368 4.470 0.002 0.000 0.226 7 S C 1.760 176.243 174.600 -0.196 0.000 1.026 7 S CA 0.772 58.904 58.200 -0.114 0.000 0.972 7 S CB 0.096 63.248 63.200 -0.079 0.000 0.814 7 S HN 0.020 nan 8.310 nan 0.000 0.477 8 K N 1.095 121.345 120.400 -0.249 0.000 2.057 8 K HA 0.050 4.372 4.320 0.002 0.000 0.206 8 K C 2.414 178.763 176.600 -0.419 0.000 1.050 8 K CA 0.883 56.943 56.287 -0.377 0.000 0.935 8 K CB -0.407 31.873 32.500 -0.367 0.000 0.715 8 K HN 0.405 nan 8.250 nan 0.000 0.439 9 R N 0.632 120.898 120.500 -0.390 0.000 2.083 9 R HA -0.039 4.302 4.340 0.002 0.000 0.237 9 R C 2.485 178.719 176.300 -0.111 0.000 1.137 9 R CA 1.309 57.325 56.100 -0.139 0.000 0.951 9 R CB -0.446 29.792 30.300 -0.103 0.000 0.851 9 R HN 0.140 nan 8.270 nan 0.000 0.434 10 I N 0.583 121.034 120.570 -0.198 0.000 2.264 10 I HA -0.288 3.883 4.170 0.002 0.000 0.248 10 I C 2.570 178.525 176.117 -0.269 0.000 1.111 10 I CA 1.190 62.330 61.300 -0.267 0.000 1.382 10 I CB -0.373 37.540 38.000 -0.145 0.000 1.060 10 I HN 0.239 nan 8.210 nan 0.000 0.418 11 A N 0.813 123.456 122.820 -0.295 0.000 1.902 11 A HA -0.196 4.125 4.320 0.002 0.000 0.217 11 A C 2.023 179.400 177.584 -0.345 0.000 1.181 11 A CA 1.604 53.428 52.037 -0.355 0.000 0.623 11 A CB -0.868 17.839 19.000 -0.489 0.000 0.818 11 A HN 0.327 nan 8.150 nan 0.000 0.443 12 F N -0.092 119.769 119.950 -0.149 0.000 2.163 12 F HA -0.019 4.510 4.527 0.002 0.000 0.297 12 F C 2.095 177.742 175.800 -0.255 0.000 1.094 12 F CA 0.981 58.892 58.000 -0.149 0.000 1.290 12 F CB -0.719 38.249 39.000 -0.053 0.000 1.017 12 F HN 0.074 nan 8.300 nan 0.000 0.483 13 L N -0.464 120.643 121.223 -0.193 0.000 2.017 13 L HA -0.169 4.172 4.340 0.002 0.000 0.208 13 L C 2.528 179.200 176.870 -0.331 0.000 1.073 13 L CA 1.224 55.818 54.840 -0.410 0.000 0.745 13 L CB -0.628 40.947 42.059 -0.807 0.000 0.894 13 L HN 0.035 nan 8.230 nan 0.000 0.432 14 E N 0.248 120.283 120.200 -0.274 0.000 2.077 14 E HA -0.192 4.160 4.350 0.002 0.000 0.193 14 E C 2.310 178.867 176.600 -0.072 0.000 0.989 14 E CA 1.376 57.709 56.400 -0.113 0.000 0.800 14 E CB -0.193 29.460 29.700 -0.079 0.000 0.746 14 E HN 0.471 nan 8.360 nan 0.000 0.452 15 A N 0.744 123.521 122.820 -0.071 0.000 1.933 15 A HA -0.145 4.177 4.320 0.002 0.000 0.218 15 A C 2.428 180.015 177.584 0.005 0.000 1.175 15 A CA 1.934 53.961 52.037 -0.018 0.000 0.628 15 A CB -0.742 18.260 19.000 0.004 0.000 0.814 15 A HN 0.217 nan 8.150 nan 0.000 0.444 16 T N -0.276 114.257 114.554 -0.034 0.000 2.701 16 T HA -0.117 4.234 4.350 0.002 0.000 0.263 16 T C 1.913 176.606 174.700 -0.011 0.000 1.040 16 T CA 1.543 63.631 62.100 -0.021 0.000 1.147 16 T CB -0.537 68.266 68.868 -0.108 0.000 0.865 16 T HN 0.149 nan 8.240 nan 0.000 0.426 17 V N 1.850 121.678 119.914 -0.144 0.000 2.250 17 V HA -0.287 3.834 4.120 0.002 0.000 0.250 17 V C 2.659 178.805 176.094 0.086 0.000 1.060 17 V CA 1.873 64.133 62.300 -0.067 0.000 1.030 17 V CB -0.617 31.178 31.823 -0.047 0.000 0.643 17 V HN 0.422 nan 8.190 nan 0.000 0.445 18 R N -0.501 120.028 120.500 0.049 0.000 2.073 18 R HA -0.133 4.208 4.340 0.002 0.000 0.234 18 R C 2.353 178.703 176.300 0.082 0.000 1.134 18 R CA 1.434 57.567 56.100 0.055 0.000 0.952 18 R CB -0.365 29.957 30.300 0.037 0.000 0.850 18 R HN 0.533 nan 8.270 nan 0.000 0.433 19 E N 0.424 120.694 120.200 0.118 0.000 2.072 19 E HA -0.107 4.244 4.350 0.002 0.000 0.191 19 E C 2.210 178.919 176.600 0.181 0.000 0.985 19 E CA 0.983 57.502 56.400 0.197 0.000 0.801 19 E CB -0.140 29.657 29.700 0.162 0.000 0.750 19 E HN 0.122 nan 8.360 nan 0.000 0.452 20 V N 1.612 121.612 119.914 0.144 0.000 2.379 20 V HA -0.185 3.936 4.120 0.002 0.000 0.245 20 V C 2.449 178.525 176.094 -0.030 0.000 1.044 20 V CA 1.617 63.939 62.300 0.037 0.000 1.036 20 V CB -0.811 31.039 31.823 0.045 0.000 0.664 20 V HN 0.220 nan 8.190 nan 0.000 0.453 21 A N 0.059 122.916 122.820 0.062 0.000 1.902 21 A HA -0.255 4.067 4.320 0.002 0.000 0.217 21 A C 1.954 179.496 177.584 -0.070 0.000 1.181 21 A CA 2.212 54.262 52.037 0.021 0.000 0.623 21 A CB -0.565 18.482 19.000 0.079 0.000 0.818 21 A HN 0.542 nan 8.150 nan 0.000 0.443 22 D N -1.482 118.840 120.400 -0.130 0.000 2.137 22 D HA -0.012 4.629 4.640 0.002 0.000 0.202 22 D C 1.176 177.160 176.300 -0.528 0.000 0.970 22 D CA 1.462 55.234 54.000 -0.380 0.000 0.837 22 D CB -0.207 40.231 40.800 -0.603 0.000 0.981 22 D HN 0.738 nan 8.370 nan 0.000 0.475 23 H N -1.512 117.555 119.070 -0.005 0.000 3.170 23 H HA 0.480 5.037 4.556 0.002 0.000 0.264 23 H C 0.901 176.220 175.328 -0.016 0.000 1.113 23 H CA 0.214 56.261 56.048 -0.001 0.000 1.194 23 H CB 1.245 31.017 29.762 0.017 0.000 1.553 23 H HN 0.157 nan 8.280 nan 0.000 0.538 24 G N 0.205 109.007 108.800 0.004 0.000 2.795 24 G HA2 -0.294 3.667 3.960 0.002 0.000 0.664 24 G HA3 -0.294 3.667 3.960 0.002 0.000 0.664 24 G C 0.101 174.984 174.900 -0.027 0.000 1.381 24 G CA -0.231 44.813 45.100 -0.093 0.000 0.853 24 G HN 0.113 nan 8.290 nan 0.000 0.545 25 F N 0.889 120.906 119.950 0.112 0.000 2.084 25 F HA -0.008 4.520 4.527 0.002 0.000 0.296 25 F C 3.136 179.018 175.800 0.137 0.000 1.111 25 F CA 2.195 60.280 58.000 0.142 0.000 1.224 25 F CB -0.822 38.302 39.000 0.208 0.000 0.991 25 F HN 0.434 nan 8.300 nan 0.000 0.471 26 S N -0.070 115.822 115.700 0.320 0.000 2.383 26 S HA -0.184 4.287 4.470 0.002 0.000 0.229 26 S C 2.232 176.922 174.600 0.150 0.000 1.030 26 S CA 1.132 59.455 58.200 0.204 0.000 1.002 26 S CB -0.716 62.569 63.200 0.142 0.000 0.829 26 S HN 0.355 nan 8.310 nan 0.000 0.467 27 A N 0.637 123.538 122.820 0.135 0.000 2.119 27 A HA 0.120 4.441 4.320 0.002 0.000 0.216 27 A C 1.055 178.687 177.584 0.081 0.000 1.152 27 A CA 0.583 52.675 52.037 0.091 0.000 0.708 27 A CB -0.204 18.847 19.000 0.085 0.000 0.805 27 A HN 0.366 nan 8.150 nan 0.000 0.460 28 T N 1.770 116.401 114.554 0.128 0.000 2.738 28 T HA 0.439 4.790 4.350 0.002 0.000 0.298 28 T C 0.284 175.053 174.700 0.115 0.000 0.962 28 T CA 0.151 62.322 62.100 0.117 0.000 0.972 28 T CB 0.857 69.822 68.868 0.162 0.000 0.928 28 T HN 0.444 nan 8.240 nan 0.000 0.474 29 S N 2.379 118.123 115.700 0.074 0.000 2.722 29 S HA 0.438 4.909 4.470 0.002 0.000 0.292 29 S C 1.519 176.144 174.600 0.042 0.000 1.135 29 S CA -0.916 57.324 58.200 0.065 0.000 1.003 29 S CB 1.057 64.288 63.200 0.051 0.000 1.067 29 S HN 0.248 nan 8.310 nan 0.000 0.546 30 V N 1.925 121.856 119.914 0.028 0.000 2.324 30 V HA -0.141 3.980 4.120 0.002 0.000 0.250 30 V C 2.699 178.767 176.094 -0.044 0.000 1.060 30 V CA 2.618 64.897 62.300 -0.036 0.000 1.042 30 V CB -1.646 30.144 31.823 -0.055 0.000 0.650 30 V HN 1.075 nan 8.190 nan 0.000 0.450 31 G N -0.709 108.086 108.800 -0.009 0.000 2.418 31 G HA2 -0.253 3.709 3.960 0.002 0.000 0.217 31 G HA3 -0.253 3.709 3.960 0.002 0.000 0.217 31 G C 1.672 176.580 174.900 0.013 0.000 1.158 31 G CA 0.908 46.009 45.100 0.000 0.000 0.771 31 G HN 0.491 nan 8.290 nan 0.000 0.545 32 K N -0.232 120.178 120.400 0.016 0.000 2.103 32 K HA 0.158 4.480 4.320 0.002 0.000 0.204 32 K C 2.422 179.043 176.600 0.035 0.000 1.052 32 K CA 0.510 56.806 56.287 0.015 0.000 0.945 32 K CB -0.154 32.346 32.500 -0.000 0.000 0.722 32 K HN 0.307 nan 8.250 nan 0.000 0.443 33 I N 1.146 121.744 120.570 0.045 0.000 2.179 33 I HA -0.304 3.867 4.170 0.002 0.000 0.242 33 I C 2.526 178.716 176.117 0.122 0.000 1.088 33 I CA 1.219 62.562 61.300 0.072 0.000 1.357 33 I CB -0.437 37.596 38.000 0.055 0.000 1.051 33 I HN 0.152 nan 8.210 nan 0.000 0.409 34 A N 0.651 123.541 122.820 0.118 0.000 1.883 34 A HA -0.294 4.027 4.320 0.002 0.000 0.217 34 A C 2.391 180.047 177.584 0.120 0.000 1.186 34 A CA 2.132 54.291 52.037 0.204 0.000 0.624 34 A CB -0.618 18.442 19.000 0.101 0.000 0.822 34 A HN 0.351 nan 8.150 nan 0.000 0.444 35 K N -0.529 119.910 120.400 0.064 0.000 2.026 35 K HA -0.106 4.216 4.320 0.002 0.000 0.208 35 K C 2.172 178.785 176.600 0.023 0.000 1.048 35 K CA 1.241 57.549 56.287 0.036 0.000 0.929 35 K CB -0.332 32.182 32.500 0.023 0.000 0.713 35 K HN 0.390 nan 8.250 nan 0.000 0.439 36 A N 0.777 123.614 122.820 0.028 0.000 1.972 36 A HA -0.086 4.236 4.320 0.002 0.000 0.219 36 A C 2.168 179.744 177.584 -0.014 0.000 1.169 36 A CA 1.801 53.847 52.037 0.016 0.000 0.635 36 A CB -0.583 18.436 19.000 0.032 0.000 0.810 36 A HN 0.459 nan 8.150 nan 0.000 0.446 37 A N -1.766 121.040 122.820 -0.023 0.000 2.206 37 A HA 0.389 4.710 4.320 0.002 0.000 0.211 37 A C 1.828 179.330 177.584 -0.136 0.000 1.158 37 A CA 1.249 53.209 52.037 -0.128 0.000 0.761 37 A CB -0.953 17.887 19.000 -0.267 0.000 0.801 37 A HN 1.913 nan 8.150 nan 0.000 0.473 38 G N -1.519 107.246 108.800 -0.058 0.000 2.147 38 G HA2 -0.202 3.759 3.960 0.002 0.000 0.244 38 G HA3 -0.202 3.759 3.960 0.002 0.000 0.244 38 G C -0.087 174.794 174.900 -0.031 0.000 1.005 38 G CA 0.627 45.700 45.100 -0.045 0.000 0.713 38 G HN 0.539 nan 8.290 nan 0.000 0.515 39 L N -0.197 121.031 121.223 0.009 0.000 2.341 39 L HA 0.744 5.085 4.340 0.002 0.000 0.254 39 L C 0.856 177.814 176.870 0.145 0.000 1.040 39 L CA -0.681 54.207 54.840 0.079 0.000 0.837 39 L CB 2.056 44.160 42.059 0.074 0.000 1.425 39 L HN 0.327 nan 8.230 nan 0.000 0.414 40 S N -0.708 115.080 115.700 0.147 0.000 2.617 40 S HA 0.367 4.838 4.470 0.002 0.000 0.269 40 S C -2.150 172.493 174.600 0.072 0.000 1.292 40 S CA -1.063 57.197 58.200 0.099 0.000 1.010 40 S CB 1.315 64.563 63.200 0.080 0.000 0.944 40 S HN 0.390 nan 8.310 nan 0.000 0.536 41 P HA -0.038 nan 4.420 nan 0.000 0.216 41 P C 1.579 178.760 177.300 -0.197 0.000 1.150 41 P CA 1.776 64.759 63.100 -0.195 0.000 0.837 41 P CB -0.267 31.359 31.700 -0.123 0.000 0.786 42 A N -0.799 122.040 122.820 0.031 0.000 1.908 42 A HA -0.210 4.111 4.320 0.002 0.000 0.218 42 A C 2.233 179.858 177.584 0.068 0.000 1.181 42 A CA 2.501 54.608 52.037 0.118 0.000 0.627 42 A CB -1.886 17.172 19.000 0.096 0.000 0.818 42 A HN 0.173 nan 8.150 nan 0.000 0.445 43 T N 0.043 114.645 114.554 0.080 0.000 2.737 43 T HA -0.113 4.238 4.350 0.002 0.000 0.265 43 T C 1.871 176.629 174.700 0.095 0.000 1.038 43 T CA 1.290 63.490 62.100 0.168 0.000 1.144 43 T CB -0.434 68.635 68.868 0.334 0.000 0.866 43 T HN 0.409 nan 8.240 nan 0.000 0.434 44 L N 0.016 121.108 121.223 -0.217 0.000 2.013 44 L HA -0.205 4.136 4.340 0.002 0.000 0.212 44 L C 2.199 178.854 176.870 -0.359 0.000 1.073 44 L CA 1.762 56.097 54.840 -0.841 0.000 0.753 44 L CB -0.437 41.052 42.059 -0.950 0.000 0.890 44 L HN 0.263 nan 8.230 nan 0.000 0.432 45 Y N -0.128 120.085 120.300 -0.146 0.000 2.483 45 Y HA -0.179 4.372 4.550 0.002 0.000 0.291 45 Y C 2.276 178.066 175.900 -0.183 0.000 1.143 45 Y CA 0.837 58.868 58.100 -0.115 0.000 1.289 45 Y CB -0.735 37.680 38.460 -0.075 0.000 0.983 45 Y HN 0.249 nan 8.280 nan 0.000 0.556 46 I N -1.629 118.852 120.570 -0.148 0.000 2.286 46 I HA -0.339 3.832 4.170 0.002 0.000 0.248 46 I C 1.448 177.209 176.117 -0.594 0.000 1.115 46 I CA 1.658 62.697 61.300 -0.434 0.000 1.392 46 I CB -0.358 37.210 38.000 -0.719 0.000 1.065 46 I HN 0.153 nan 8.210 nan 0.000 0.418 47 Y N -1.330 118.833 120.300 -0.229 0.000 2.479 47 Y HA 0.143 4.694 4.550 0.002 0.000 0.283 47 Y C -0.006 175.354 175.900 -0.900 0.000 1.109 47 Y CA -0.174 57.599 58.100 -0.546 0.000 1.239 47 Y CB 0.044 38.141 38.460 -0.607 0.000 1.108 47 Y HN -0.048 nan 8.280 nan 0.000 0.548 48 Y N -0.042 120.294 120.300 0.060 0.000 2.406 48 Y HA 0.296 4.848 4.550 0.002 0.000 0.340 48 Y C 0.798 176.755 175.900 0.094 0.000 0.975 48 Y CA -1.718 56.406 58.100 0.039 0.000 1.056 48 Y CB 1.449 39.890 38.460 -0.032 0.000 1.210 48 Y HN -0.045 nan 8.280 nan 0.000 0.448 49 E N 1.240 121.557 120.200 0.194 0.000 2.107 49 E HA -0.085 4.266 4.350 0.002 0.000 0.191 49 E C -0.381 176.329 176.600 0.183 0.000 0.982 49 E CA 1.500 57.982 56.400 0.136 0.000 0.809 49 E CB 0.249 29.985 29.700 0.061 0.000 0.756 49 E HN 0.786 nan 8.360 nan 0.000 0.459 50 D N -2.145 118.378 120.400 0.205 0.000 2.779 50 D HA 0.033 4.674 4.640 0.002 0.000 0.331 50 D C 0.187 176.558 176.300 0.118 0.000 1.331 50 D CA -0.735 53.384 54.000 0.198 0.000 0.866 50 D CB 0.439 41.302 40.800 0.104 0.000 1.409 50 D HN -0.191 nan 8.370 nan 0.000 0.486 51 K N -0.169 120.277 120.400 0.076 0.000 2.057 51 K HA -0.222 4.099 4.320 0.002 0.000 0.207 51 K C 1.674 178.180 176.600 -0.157 0.000 1.049 51 K CA 1.862 58.137 56.287 -0.021 0.000 0.931 51 K CB -0.043 32.466 32.500 0.016 0.000 0.714 51 K HN 0.539 nan 8.250 nan 0.000 0.440 52 E N 0.052 120.158 120.200 -0.156 0.000 2.049 52 E HA -0.273 4.078 4.350 0.002 0.000 0.198 52 E C 1.988 178.454 176.600 -0.223 0.000 1.007 52 E CA 1.583 57.782 56.400 -0.336 0.000 0.809 52 E CB 0.050 29.730 29.700 -0.032 0.000 0.749 52 E HN 0.325 nan 8.360 nan 0.000 0.450 53 Q N 0.118 119.891 119.800 -0.046 0.000 2.167 53 Q HA -0.125 4.217 4.340 0.002 0.000 0.202 53 Q C 2.263 178.271 176.000 0.012 0.000 0.970 53 Q CA 0.717 56.545 55.803 0.042 0.000 0.855 53 Q CB -0.410 28.409 28.738 0.136 0.000 0.911 53 Q HN 0.332 nan 8.270 nan 0.000 0.438 54 L N 0.446 121.618 121.223 -0.085 0.000 2.056 54 L HA -0.080 4.261 4.340 0.002 0.000 0.207 54 L C 2.053 178.777 176.870 -0.243 0.000 1.078 54 L CA 1.375 56.014 54.840 -0.336 0.000 0.749 54 L CB -0.704 41.146 42.059 -0.347 0.000 0.901 54 L HN 0.121 nan 8.230 nan 0.000 0.433 55 L N -1.327 119.795 121.223 -0.168 0.000 2.046 55 L HA -0.225 4.117 4.340 0.002 0.000 0.208 55 L C 2.494 179.392 176.870 0.046 0.000 1.077 55 L CA 1.007 55.837 54.840 -0.017 0.000 0.747 55 L CB -0.757 41.103 42.059 -0.331 0.000 0.896 55 L HN 0.341 nan 8.230 nan 0.000 0.432 56 L N 0.300 121.483 121.223 -0.067 0.000 2.027 56 L HA -0.123 4.218 4.340 0.002 0.000 0.206 56 L C 2.691 179.454 176.870 -0.179 0.000 1.074 56 L CA 2.068 56.821 54.840 -0.144 0.000 0.745 56 L CB -0.878 41.146 42.059 -0.059 0.000 0.898 56 L HN 0.145 nan 8.230 nan 0.000 0.433 57 A N -1.729 121.079 122.820 -0.020 0.000 1.940 57 A HA -0.233 4.088 4.320 0.002 0.000 0.219 57 A C 2.256 179.854 177.584 0.023 0.000 1.176 57 A CA 2.403 54.497 52.037 0.095 0.000 0.631 57 A CB -1.199 17.889 19.000 0.146 0.000 0.814 57 A HN 0.529 nan 8.150 nan 0.000 0.446 58 T N -1.034 113.454 114.554 -0.111 0.000 2.777 58 T HA -0.099 4.252 4.350 0.002 0.000 0.266 58 T C 1.598 176.238 174.700 -0.100 0.000 1.040 58 T CA 1.436 63.427 62.100 -0.183 0.000 1.141 58 T CB -0.372 68.251 68.868 -0.408 0.000 0.868 58 T HN 0.480 nan 8.240 nan 0.000 0.444 59 F N 1.128 120.947 119.950 -0.217 0.000 2.134 59 F HA -0.138 4.390 4.527 0.002 0.000 0.299 59 F C 1.910 177.626 175.800 -0.140 0.000 1.097 59 F CA 1.086 58.911 58.000 -0.291 0.000 1.264 59 F CB -0.467 37.818 39.000 -1.192 0.000 1.001 59 F HN 0.131 nan 8.300 nan 0.000 0.479 60 Y N -1.147 119.107 120.300 -0.077 0.000 2.242 60 Y HA -0.209 4.342 4.550 0.002 0.000 0.291 60 Y C 2.353 178.215 175.900 -0.064 0.000 1.137 60 Y CA 1.287 59.332 58.100 -0.093 0.000 1.181 60 Y CB -1.685 36.796 38.460 0.034 0.000 0.989 60 Y HN 0.300 nan 8.280 nan 0.000 0.527 61 Y N 0.052 120.369 120.300 0.028 0.000 2.145 61 Y HA -0.223 4.328 4.550 0.002 0.000 0.286 61 Y C 2.295 178.154 175.900 -0.069 0.000 1.145 61 Y CA 1.622 59.708 58.100 -0.023 0.000 1.148 61 Y CB -0.680 37.749 38.460 -0.051 0.000 0.981 61 Y HN -0.110 nan 8.280 nan 0.000 0.507 62 V N -0.424 119.403 119.914 -0.144 0.000 2.261 62 V HA -0.295 3.826 4.120 0.002 0.000 0.246 62 V C 2.443 178.410 176.094 -0.212 0.000 1.047 62 V CA 2.178 64.356 62.300 -0.203 0.000 1.015 62 V CB -0.987 30.829 31.823 -0.011 0.000 0.642 62 V HN 0.442 nan 8.190 nan 0.000 0.446 63 S N 0.016 115.553 115.700 -0.271 0.000 2.356 63 S HA -0.223 4.248 4.470 0.002 0.000 0.223 63 S C 1.732 176.239 174.600 -0.156 0.000 1.032 63 S CA 1.693 59.742 58.200 -0.252 0.000 1.005 63 S CB -0.464 62.504 63.200 -0.386 0.000 0.867 63 S HN 0.621 nan 8.310 nan 0.000 0.449 64 D N 1.395 121.719 120.400 -0.126 0.000 2.097 64 D HA -0.097 4.544 4.640 0.002 0.000 0.195 64 D C 2.207 178.434 176.300 -0.121 0.000 0.989 64 D CA 0.969 54.911 54.000 -0.097 0.000 0.827 64 D CB -0.476 40.289 40.800 -0.058 0.000 0.966 64 D HN 0.440 nan 8.370 nan 0.000 0.456 65 Q N 0.175 119.852 119.800 -0.205 0.000 2.045 65 Q HA -0.134 4.207 4.340 0.002 0.000 0.206 65 Q C 2.386 178.322 176.000 -0.107 0.000 0.991 65 Q CA 1.204 56.887 55.803 -0.200 0.000 0.851 65 Q CB -0.109 28.427 28.738 -0.337 0.000 0.911 65 Q HN 0.178 nan 8.270 nan 0.000 0.418 66 V N 0.844 120.700 119.914 -0.097 0.000 2.307 66 V HA -0.251 3.870 4.120 0.002 0.000 0.245 66 V C 2.192 178.267 176.094 -0.032 0.000 1.045 66 V CA 1.545 63.823 62.300 -0.037 0.000 1.024 66 V CB -0.462 31.340 31.823 -0.035 0.000 0.651 66 V HN 0.335 nan 8.190 nan 0.000 0.449 67 I N 0.302 120.835 120.570 -0.063 0.000 2.163 67 I HA -0.248 3.923 4.170 0.002 0.000 0.243 67 I C 2.312 178.421 176.117 -0.013 0.000 1.085 67 I CA 1.709 62.982 61.300 -0.046 0.000 1.347 67 I CB -0.547 37.416 38.000 -0.061 0.000 1.044 67 I HN 0.330 nan 8.210 nan 0.000 0.408 68 D N 1.131 121.520 120.400 -0.019 0.000 2.117 68 D HA -0.162 4.480 4.640 0.002 0.000 0.197 68 D C 2.247 178.561 176.300 0.024 0.000 0.987 68 D CA 1.600 55.601 54.000 0.001 0.000 0.829 68 D CB -0.273 40.519 40.800 -0.013 0.000 0.961 68 D HN 0.366 nan 8.370 nan 0.000 0.460 69 A N 1.078 123.910 122.820 0.021 0.000 1.902 69 A HA -0.047 4.274 4.320 0.002 0.000 0.217 69 A C 2.330 179.962 177.584 0.080 0.000 1.181 69 A CA 2.297 54.361 52.037 0.044 0.000 0.623 69 A CB -0.767 18.256 19.000 0.039 0.000 0.818 69 A HN 0.240 nan 8.150 nan 0.000 0.443 70 A N -0.260 122.612 122.820 0.086 0.000 1.877 70 A HA -0.048 4.273 4.320 0.002 0.000 0.216 70 A C 2.178 179.861 177.584 0.165 0.000 1.186 70 A CA 1.511 53.628 52.037 0.132 0.000 0.620 70 A CB -0.628 18.443 19.000 0.117 0.000 0.822 70 A HN 0.472 nan 8.150 nan 0.000 0.443 71 L N -0.686 120.609 121.223 0.121 0.000 2.083 71 L HA -0.205 4.137 4.340 0.002 0.000 0.209 71 L C 2.402 179.383 176.870 0.184 0.000 1.083 71 L CA 1.822 56.757 54.840 0.158 0.000 0.752 71 L CB -0.590 41.524 42.059 0.092 0.000 0.899 71 L HN 0.529 nan 8.230 nan 0.000 0.433 72 D N -0.783 119.689 120.400 0.122 0.000 2.097 72 D HA -0.214 4.428 4.640 0.002 0.000 0.195 72 D C 2.339 178.701 176.300 0.104 0.000 0.989 72 D CA 1.541 55.597 54.000 0.094 0.000 0.827 72 D CB 0.126 40.964 40.800 0.063 0.000 0.966 72 D HN 0.058 nan 8.370 nan 0.000 0.456 73 S N -1.618 114.158 115.700 0.126 0.000 2.355 73 S HA -0.134 4.337 4.470 0.002 0.000 0.222 73 S C 1.766 176.453 174.600 0.145 0.000 1.031 73 S CA 0.812 59.083 58.200 0.118 0.000 0.993 73 S CB -0.731 62.550 63.200 0.136 0.000 0.859 73 S HN 0.413 nan 8.310 nan 0.000 0.453 74 F N 2.896 122.888 119.950 0.071 0.000 2.120 74 F HA -0.155 4.373 4.527 0.002 0.000 0.300 74 F C 2.582 178.415 175.800 0.054 0.000 1.095 74 F CA 2.021 60.068 58.000 0.079 0.000 1.249 74 F CB -0.799 38.269 39.000 0.114 0.000 0.995 74 F HN 0.369 nan 8.300 nan 0.000 0.480 75 S N -0.061 115.691 115.700 0.087 0.000 2.474 75 S HA -0.156 4.315 4.470 0.002 0.000 0.235 75 S C 1.886 176.437 174.600 -0.081 0.000 0.997 75 S CA 0.847 59.032 58.200 -0.024 0.000 0.949 75 S CB -0.659 62.581 63.200 0.066 0.000 0.766 75 S HN 0.544 nan 8.310 nan 0.000 0.517 76 R N 1.112 121.574 120.500 -0.062 0.000 2.297 76 R HA 0.237 4.578 4.340 0.002 0.000 0.197 76 R C 1.204 177.439 176.300 -0.108 0.000 0.943 76 R CA 0.325 56.386 56.100 -0.065 0.000 1.038 76 R CB -0.215 30.065 30.300 -0.034 0.000 0.957 76 R HN 0.476 nan 8.270 nan 0.000 0.484 77 G N 0.697 109.391 108.800 -0.176 0.000 2.442 77 G HA2 0.006 3.967 3.960 0.002 0.000 0.249 77 G HA3 0.006 3.967 3.960 0.002 0.000 0.249 77 G C 0.110 174.902 174.900 -0.181 0.000 1.263 77 G CA -0.455 44.527 45.100 -0.197 0.000 0.846 77 G HN 0.159 nan 8.290 nan 0.000 0.555 78 K N 0.231 120.548 120.400 -0.138 0.000 2.418 78 K HA 0.075 4.396 4.320 0.002 0.000 0.195 78 K C 0.089 176.627 176.600 -0.104 0.000 1.035 78 K CA 0.843 57.066 56.287 -0.107 0.000 1.003 78 K CB 0.190 32.642 32.500 -0.081 0.000 0.793 78 K HN 0.796 nan 8.250 nan 0.000 0.494 79 D N -1.955 118.368 120.400 -0.128 0.000 2.759 79 D HA -0.028 4.613 4.640 0.002 0.000 0.321 79 D C 0.472 176.700 176.300 -0.121 0.000 1.267 79 D CA -0.788 53.153 54.000 -0.098 0.000 0.933 79 D CB 0.144 40.908 40.800 -0.060 0.000 1.431 79 D HN -0.203 nan 8.370 nan 0.000 0.504 80 L N 0.404 121.614 121.223 -0.022 0.000 2.012 80 L HA 0.031 4.372 4.340 0.002 0.000 0.210 80 L C 2.422 179.344 176.870 0.086 0.000 1.073 80 L CA 1.999 56.895 54.840 0.095 0.000 0.748 80 L CB -0.595 41.617 42.059 0.254 0.000 0.891 80 L HN 0.635 nan 8.230 nan 0.000 0.431 81 R N -0.848 119.592 120.500 -0.100 0.000 2.073 81 R HA -0.160 4.181 4.340 0.002 0.000 0.234 81 R C 2.155 178.328 176.300 -0.211 0.000 1.134 81 R CA 1.489 57.351 56.100 -0.396 0.000 0.952 81 R CB -0.170 29.600 30.300 -0.883 0.000 0.850 81 R HN 0.394 nan 8.270 nan 0.000 0.433 82 E N -0.455 119.623 120.200 -0.203 0.000 2.110 82 E HA -0.125 4.226 4.350 0.002 0.000 0.193 82 E C 1.844 178.342 176.600 -0.169 0.000 0.988 82 E CA 1.362 57.645 56.400 -0.196 0.000 0.804 82 E CB -0.346 29.253 29.700 -0.169 0.000 0.745 82 E HN 0.589 nan 8.360 nan 0.000 0.458 83 G N 1.007 109.699 108.800 -0.181 0.000 2.418 83 G HA2 -0.208 3.753 3.960 0.002 0.000 0.217 83 G HA3 -0.208 3.753 3.960 0.002 0.000 0.217 83 G C 1.742 176.785 174.900 0.237 0.000 1.158 83 G CA 0.455 45.419 45.100 -0.228 0.000 0.771 83 G HN 0.181 nan 8.290 nan 0.000 0.545 84 L N -0.346 121.079 121.223 0.337 0.000 2.109 84 L HA 0.058 4.399 4.340 0.002 0.000 0.207 84 L C 2.898 179.795 176.870 0.044 0.000 1.086 84 L CA 0.897 55.997 54.840 0.433 0.000 0.760 84 L CB -0.304 42.116 42.059 0.602 0.000 0.910 84 L HN 0.177 nan 8.230 nan 0.000 0.437 85 R N 0.423 120.612 120.500 -0.519 0.000 2.075 85 R HA -0.140 4.201 4.340 0.002 0.000 0.232 85 R C 2.464 178.605 176.300 -0.266 0.000 1.126 85 R CA 1.300 56.682 56.100 -1.196 0.000 0.963 85 R CB -0.005 29.645 30.300 -1.083 0.000 0.858 85 R HN 0.255 nan 8.270 nan 0.000 0.435 86 R N 0.297 120.742 120.500 -0.093 0.000 2.066 86 R HA -0.181 4.160 4.340 0.002 0.000 0.232 86 R C 2.497 178.902 176.300 0.175 0.000 1.131 86 R CA 1.992 58.116 56.100 0.039 0.000 0.955 86 R CB -0.262 30.043 30.300 0.009 0.000 0.851 86 R HN 0.472 nan 8.270 nan 0.000 0.432 87 Q N 0.176 120.115 119.800 0.232 0.000 2.224 87 Q HA -0.180 4.161 4.340 0.002 0.000 0.203 87 Q C 1.867 178.066 176.000 0.333 0.000 0.970 87 Q CA 1.074 57.051 55.803 0.290 0.000 0.865 87 Q CB -0.507 28.440 28.738 0.349 0.000 0.922 87 Q HN 0.462 nan 8.270 nan 0.000 0.445 88 W N 1.730 123.116 121.300 0.144 0.000 2.355 88 W HA -0.202 4.459 4.660 0.002 0.000 0.309 88 W C 1.580 178.208 176.519 0.182 0.000 1.206 88 W CA 1.955 59.404 57.345 0.172 0.000 1.284 88 W CB -0.574 28.979 29.460 0.155 0.000 1.145 88 W HN 0.346 nan 8.180 nan 0.000 0.502 89 H N -0.170 119.140 119.070 0.399 0.000 2.352 89 H HA -0.127 4.430 4.556 0.002 0.000 0.299 89 H C 2.129 177.565 175.328 0.179 0.000 1.097 89 H CA 2.521 58.724 56.048 0.259 0.000 1.311 89 H CB -0.582 29.269 29.762 0.148 0.000 1.377 89 H HN 0.097 nan 8.280 nan 0.000 0.504 90 T N 1.326 116.043 114.554 0.272 0.000 2.777 90 T HA -0.084 4.267 4.350 0.002 0.000 0.266 90 T C 2.438 177.242 174.700 0.173 0.000 1.040 90 T CA 0.659 62.871 62.100 0.187 0.000 1.141 90 T CB -0.281 68.681 68.868 0.157 0.000 0.868 90 T HN 0.171 nan 8.240 nan 0.000 0.444 91 L N -0.356 120.979 121.223 0.186 0.000 2.046 91 L HA -0.022 4.319 4.340 0.002 0.000 0.208 91 L C 2.254 179.248 176.870 0.206 0.000 1.077 91 L CA 1.185 56.149 54.840 0.206 0.000 0.747 91 L CB -0.462 41.697 42.059 0.166 0.000 0.896 91 L HN 0.184 nan 8.230 nan 0.000 0.432 92 F N 0.741 120.662 119.950 -0.049 0.000 2.146 92 F HA -0.173 4.355 4.527 0.002 0.000 0.298 92 F C 2.681 178.443 175.800 -0.064 0.000 1.096 92 F CA 1.437 59.376 58.000 -0.102 0.000 1.275 92 F CB -0.155 38.719 39.000 -0.209 0.000 1.008 92 F HN -0.123 nan 8.300 nan 0.000 0.480 93 R N -0.058 120.589 120.500 0.245 0.000 2.092 93 R HA -0.119 4.222 4.340 0.002 0.000 0.231 93 R C 2.269 178.574 176.300 0.009 0.000 1.119 93 R CA 1.794 57.975 56.100 0.135 0.000 0.970 93 R CB -0.528 29.843 30.300 0.119 0.000 0.864 93 R HN 0.330 nan 8.270 nan 0.000 0.440 94 I N 0.034 120.598 120.570 -0.010 0.000 2.226 94 I HA -0.205 3.966 4.170 0.002 0.000 0.245 94 I C 2.554 178.447 176.117 -0.374 0.000 1.100 94 I CA 1.544 62.784 61.300 -0.100 0.000 1.374 94 I CB -0.676 37.334 38.000 0.017 0.000 1.057 94 I HN 0.314 nan 8.210 nan 0.000 0.413 95 G N 1.008 109.395 108.800 -0.687 0.000 2.440 95 G HA2 -0.194 3.767 3.960 0.002 0.000 0.218 95 G HA3 -0.194 3.767 3.960 0.002 0.000 0.218 95 G C 1.713 176.245 174.900 -0.614 0.000 1.154 95 G CA 0.547 44.863 45.100 -1.306 0.000 0.767 95 G HN 0.275 nan 8.290 nan 0.000 0.552 96 L N -0.173 120.862 121.223 -0.314 0.000 2.093 96 L HA -0.005 4.336 4.340 0.002 0.000 0.208 96 L C 2.869 179.659 176.870 -0.133 0.000 1.085 96 L CA 1.110 55.860 54.840 -0.150 0.000 0.755 96 L CB -0.263 41.802 42.059 0.010 0.000 0.904 96 L HN 0.275 nan 8.230 nan 0.000 0.435 97 E N -0.022 120.099 120.200 -0.132 0.000 2.140 97 E HA -0.002 4.350 4.350 0.002 0.000 0.191 97 E C 0.670 177.203 176.600 -0.112 0.000 0.973 97 E CA 0.501 56.844 56.400 -0.095 0.000 0.829 97 E CB 0.368 30.030 29.700 -0.063 0.000 0.781 97 E HN 0.373 nan 8.360 nan 0.000 0.466 98 R N 0.790 121.189 120.500 -0.169 0.000 2.738 98 R HA 0.149 4.490 4.340 0.002 0.000 0.280 98 R C -2.096 174.075 176.300 -0.215 0.000 1.456 98 R CA -0.994 55.021 56.100 -0.142 0.000 1.612 98 R CB 0.999 31.241 30.300 -0.097 0.000 1.286 98 R HN 0.035 nan 8.270 nan 0.000 0.660 99 P HA -0.221 nan 4.420 nan 0.000 0.222 99 P C 0.964 178.223 177.300 -0.069 0.000 1.147 99 P CA 1.196 64.129 63.100 -0.277 0.000 0.790 99 P CB 0.347 31.912 31.700 -0.225 0.000 0.780 100 E N 0.892 121.080 120.200 -0.020 0.000 2.209 100 E HA -0.160 4.191 4.350 0.002 0.000 0.196 100 E C 2.036 178.737 176.600 0.168 0.000 0.993 100 E CA 0.951 57.393 56.400 0.070 0.000 0.819 100 E CB -1.322 28.405 29.700 0.046 0.000 0.745 100 E HN 0.302 nan 8.360 nan 0.000 0.477 101 L N -0.418 120.892 121.223 0.145 0.000 2.027 101 L HA -0.117 4.224 4.340 0.002 0.000 0.206 101 L C 2.694 179.822 176.870 0.431 0.000 1.074 101 L CA 1.153 56.134 54.840 0.235 0.000 0.745 101 L CB -0.522 41.628 42.059 0.152 0.000 0.898 101 L HN -0.020 nan 8.230 nan 0.000 0.433 102 F N 0.396 120.429 119.950 0.139 0.000 2.126 102 F HA -0.205 4.323 4.527 0.002 0.000 0.299 102 F C 2.819 178.828 175.800 0.348 0.000 1.096 102 F CA 1.351 59.490 58.000 0.232 0.000 1.255 102 F CB -0.844 38.268 39.000 0.186 0.000 0.997 102 F HN 0.007 nan 8.300 nan 0.000 0.479 103 R N -1.068 119.706 120.500 0.457 0.000 2.075 103 R HA -0.223 4.118 4.340 0.002 0.000 0.232 103 R C 2.320 178.779 176.300 0.264 0.000 1.126 103 R CA 1.364 57.661 56.100 0.329 0.000 0.963 103 R CB -0.845 29.566 30.300 0.185 0.000 0.858 103 R HN 0.268 nan 8.270 nan 0.000 0.435 104 Y N 0.632 121.058 120.300 0.209 0.000 2.097 104 Y HA -0.349 4.202 4.550 0.002 0.000 0.282 104 Y C 2.532 178.635 175.900 0.339 0.000 1.152 104 Y CA 2.357 60.584 58.100 0.210 0.000 1.136 104 Y CB -0.517 38.058 38.460 0.191 0.000 0.975 104 Y HN 0.268 nan 8.280 nan 0.000 0.498 105 H N -0.056 119.260 119.070 0.409 0.000 2.319 105 H HA -0.219 4.338 4.556 0.002 0.000 0.297 105 H C 2.111 177.641 175.328 0.337 0.000 1.097 105 H CA 2.143 58.434 56.048 0.405 0.000 1.285 105 H CB -0.162 29.732 29.762 0.220 0.000 1.368 105 H HN 0.477 nan 8.280 nan 0.000 0.495 106 E N -0.062 120.302 120.200 0.273 0.000 2.051 106 E HA -0.111 4.240 4.350 0.002 0.000 0.192 106 E C 2.336 178.987 176.600 0.085 0.000 0.991 106 E CA 2.188 58.650 56.400 0.104 0.000 0.799 106 E CB -0.363 29.331 29.700 -0.010 0.000 0.748 106 E HN 0.424 nan 8.360 nan 0.000 0.449 107 T N 0.153 114.729 114.554 0.036 0.000 2.684 107 T HA -0.153 4.199 4.350 0.002 0.000 0.267 107 T C 1.516 176.301 174.700 0.142 0.000 1.036 107 T CA 1.403 63.486 62.100 -0.028 0.000 1.148 107 T CB -0.573 68.115 68.868 -0.301 0.000 0.863 107 T HN 0.226 nan 8.240 nan 0.000 0.436 108 F N 2.251 122.184 119.950 -0.027 0.000 2.084 108 F HA -0.154 4.374 4.527 0.002 0.000 0.296 108 F C 2.761 178.493 175.800 -0.114 0.000 1.111 108 F CA 1.822 59.848 58.000 0.043 0.000 1.224 108 F CB -0.769 38.139 39.000 -0.153 0.000 0.991 108 F HN 0.224 nan 8.300 nan 0.000 0.471 109 T N -2.833 111.790 114.554 0.116 0.000 2.881 109 T HA -0.226 4.125 4.350 0.002 0.000 0.270 109 T C 1.048 175.665 174.700 -0.137 0.000 1.068 109 T CA 1.754 63.828 62.100 -0.044 0.000 1.131 109 T CB -0.810 68.021 68.868 -0.062 0.000 0.871 109 T HN 0.394 nan 8.240 nan 0.000 0.479 110 H N 1.604 120.633 119.070 -0.068 0.000 2.550 110 H HA 0.538 5.095 4.556 0.002 0.000 0.304 110 H C 0.579 175.863 175.328 -0.074 0.000 1.086 110 H CA -0.269 55.739 56.048 -0.067 0.000 1.089 110 H CB -0.048 29.686 29.762 -0.047 0.000 1.528 110 H HN 0.526 nan 8.280 nan 0.000 0.539 111 S N -1.130 114.530 115.700 -0.066 0.000 2.689 111 S HA 0.625 5.096 4.470 0.002 0.000 0.306 111 S C 1.470 175.877 174.600 -0.322 0.000 1.104 111 S CA -0.395 57.717 58.200 -0.146 0.000 0.973 111 S CB 1.939 65.087 63.200 -0.087 0.000 1.121 111 S HN 0.154 nan 8.310 nan 0.000 0.523 112 A N -0.038 122.531 122.820 -0.417 0.000 2.178 112 A HA 0.151 4.472 4.320 0.002 0.000 0.218 112 A C 0.500 177.713 177.584 -0.618 0.000 1.157 112 A CA 0.120 51.862 52.037 -0.492 0.000 0.689 112 A CB -0.907 17.777 19.000 -0.527 0.000 0.787 112 A HN 0.758 nan 8.150 nan 0.000 0.465 116 P HA -0.053 nan 4.420 nan 0.000 0.218 116 P C 1.366 178.689 177.300 0.039 0.000 1.148 116 P CA 1.096 64.202 63.100 0.011 0.000 0.822 116 P CB 0.180 31.879 31.700 -0.001 0.000 0.784 117 E N -0.255 119.976 120.200 0.051 0.000 2.106 117 E HA -0.156 4.195 4.350 0.002 0.000 0.192 117 E C 1.893 178.570 176.600 0.130 0.000 0.984 117 E CA 0.945 57.390 56.400 0.076 0.000 0.806 117 E CB -0.377 29.370 29.700 0.078 0.000 0.750 117 E HN 0.192 nan 8.360 nan 0.000 0.458 118 I N 0.794 121.459 120.570 0.157 0.000 2.202 118 I HA -0.288 3.883 4.170 0.002 0.000 0.242 118 I C 2.844 179.118 176.117 0.263 0.000 1.091 118 I CA 1.333 62.789 61.300 0.259 0.000 1.368 118 I CB -0.371 37.745 38.000 0.194 0.000 1.058 118 I HN 0.188 nan 8.210 nan 0.000 0.410 119 Q N 1.395 121.297 119.800 0.169 0.000 2.062 119 Q HA -0.283 4.058 4.340 0.002 0.000 0.209 119 Q C 2.202 178.262 176.000 0.100 0.000 0.996 119 Q CA 2.846 58.730 55.803 0.134 0.000 0.859 119 Q CB -0.320 28.456 28.738 0.065 0.000 0.920 119 Q HN 0.510 nan 8.270 nan 0.000 0.415 120 A N 0.783 123.646 122.820 0.072 0.000 1.908 120 A HA -0.223 4.098 4.320 0.002 0.000 0.218 120 A C 2.180 179.792 177.584 0.047 0.000 1.181 120 A CA 1.655 53.715 52.037 0.038 0.000 0.627 120 A CB -0.807 18.210 19.000 0.029 0.000 0.818 120 A HN 0.395 nan 8.150 nan 0.000 0.445 121 R N 0.225 120.780 120.500 0.091 0.000 2.081 121 R HA -0.158 4.183 4.340 0.002 0.000 0.235 121 R C 1.589 177.922 176.300 0.056 0.000 1.131 121 R CA 2.057 58.197 56.100 0.066 0.000 0.960 121 R CB -0.789 29.568 30.300 0.095 0.000 0.856 121 R HN 0.522 nan 8.270 nan 0.000 0.436 122 N N 1.132 119.908 118.700 0.126 0.000 2.120 122 N HA -0.134 4.607 4.740 0.002 0.000 0.188 122 N C 1.642 177.157 175.510 0.010 0.000 1.024 122 N CA 1.431 54.532 53.050 0.086 0.000 0.852 122 N CB -0.218 38.368 38.487 0.164 0.000 1.003 122 N HN 0.413 nan 8.380 nan 0.000 0.424 123 E N -0.066 120.131 120.200 -0.004 0.000 2.077 123 E HA -0.140 4.212 4.350 0.002 0.000 0.193 123 E C 1.817 178.381 176.600 -0.059 0.000 0.989 123 E CA 0.999 57.360 56.400 -0.066 0.000 0.800 123 E CB -0.150 29.495 29.700 -0.092 0.000 0.746 123 E HN 0.199 nan 8.360 nan 0.000 0.452 124 S N 0.554 116.234 115.700 -0.034 0.000 2.359 124 S HA -0.209 4.262 4.470 0.002 0.000 0.224 124 S C 2.028 176.609 174.600 -0.032 0.000 1.035 124 S CA 1.365 59.547 58.200 -0.031 0.000 1.018 124 S CB -0.083 63.104 63.200 -0.021 0.000 0.876 124 S HN 0.147 nan 8.310 nan 0.000 0.448 125 R N 0.335 120.815 120.500 -0.033 0.000 2.096 125 R HA 0.043 4.384 4.340 0.002 0.000 0.235 125 R C 1.798 178.077 176.300 -0.034 0.000 1.127 125 R CA 1.273 57.352 56.100 -0.035 0.000 0.968 125 R CB -0.407 29.868 30.300 -0.042 0.000 0.861 125 R HN 0.419 nan 8.270 nan 0.000 0.440 126 A N -0.182 122.609 122.820 -0.048 0.000 2.302 126 A HA 0.268 4.589 4.320 0.002 0.000 0.219 126 A C 1.789 179.332 177.584 -0.067 0.000 1.243 126 A CA 0.630 52.628 52.037 -0.065 0.000 0.856 126 A CB -0.180 18.762 19.000 -0.097 0.000 0.893 126 A HN 0.460 nan 8.150 nan 0.000 0.491 127 A N 1.151 123.944 122.820 -0.045 0.000 1.917 127 A HA -0.236 4.086 4.320 0.002 0.000 0.219 127 A C 1.900 179.477 177.584 -0.012 0.000 1.182 127 A CA 1.895 53.910 52.037 -0.036 0.000 0.633 127 A CB -0.522 18.466 19.000 -0.019 0.000 0.819 127 A HN 0.543 nan 8.150 nan 0.000 0.448 128 N N -0.336 118.371 118.700 0.013 0.000 2.166 128 N HA -0.140 4.601 4.740 0.002 0.000 0.186 128 N C 1.584 177.123 175.510 0.049 0.000 1.019 128 N CA 1.559 54.650 53.050 0.067 0.000 0.856 128 N CB -0.541 38.015 38.487 0.115 0.000 0.993 128 N HN 0.520 nan 8.380 nan 0.000 0.426 129 L N 0.751 121.907 121.223 -0.111 0.000 2.044 129 L HA 0.050 4.392 4.340 0.002 0.000 0.205 129 L C 1.921 178.693 176.870 -0.164 0.000 1.075 129 L CA 1.292 55.885 54.840 -0.411 0.000 0.747 129 L CB -0.582 41.182 42.059 -0.491 0.000 0.903 129 L HN 0.044 nan 8.230 nan 0.000 0.435 130 L N -0.086 121.088 121.223 -0.083 0.000 2.093 130 L HA -0.142 4.199 4.340 0.002 0.000 0.208 130 L C 2.299 179.182 176.870 0.022 0.000 1.085 130 L CA 0.940 55.760 54.840 -0.034 0.000 0.755 130 L CB -0.881 41.088 42.059 -0.149 0.000 0.904 130 L HN 0.360 nan 8.230 nan 0.000 0.435 131 N N 0.491 119.204 118.700 0.022 0.000 2.166 131 N HA -0.135 4.606 4.740 0.002 0.000 0.186 131 N C 1.877 177.454 175.510 0.111 0.000 1.019 131 N CA 1.513 54.597 53.050 0.057 0.000 0.856 131 N CB -0.238 38.279 38.487 0.051 0.000 0.993 131 N HN 0.315 nan 8.380 nan 0.000 0.426 132 A N 0.566 123.478 122.820 0.154 0.000 1.929 132 A HA -0.021 4.300 4.320 0.002 0.000 0.216 132 A C 2.495 180.227 177.584 0.245 0.000 1.176 132 A CA 0.963 53.145 52.037 0.241 0.000 0.628 132 A CB -0.650 18.615 19.000 0.441 0.000 0.816 132 A HN 0.089 nan 8.150 nan 0.000 0.444 133 V N 0.620 120.671 119.914 0.229 0.000 2.343 133 V HA -0.235 3.886 4.120 0.002 0.000 0.247 133 V C 2.184 178.411 176.094 0.221 0.000 1.051 133 V CA 2.331 64.788 62.300 0.262 0.000 1.036 133 V CB -0.773 31.247 31.823 0.327 0.000 0.654 133 V HN 0.483 nan 8.190 nan 0.000 0.451 134 D N -0.433 120.079 120.400 0.186 0.000 2.123 134 D HA -0.186 4.455 4.640 0.002 0.000 0.196 134 D C 2.348 178.721 176.300 0.120 0.000 0.992 134 D CA 1.256 55.343 54.000 0.146 0.000 0.833 134 D CB -0.238 40.621 40.800 0.098 0.000 0.954 134 D HN 0.489 nan 8.370 nan 0.000 0.455 135 Q N -0.154 119.718 119.800 0.120 0.000 2.124 135 Q HA -0.080 4.261 4.340 0.002 0.000 0.202 135 Q C 2.250 178.318 176.000 0.113 0.000 0.977 135 Q CA 1.303 57.170 55.803 0.107 0.000 0.850 135 Q CB -0.296 28.507 28.738 0.108 0.000 0.901 135 Q HN 0.301 nan 8.270 nan 0.000 0.429 136 G N 1.155 110.042 108.800 0.144 0.000 2.448 136 G HA2 -0.246 3.715 3.960 0.002 0.000 0.219 136 G HA3 -0.246 3.715 3.960 0.002 0.000 0.219 136 G C 1.270 176.230 174.900 0.101 0.000 1.127 136 G CA 0.561 45.749 45.100 0.146 0.000 0.766 136 G HN 0.236 nan 8.290 nan 0.000 0.552 137 K N -0.216 120.242 120.400 0.096 0.000 2.288 137 K HA -0.003 4.318 4.320 0.002 0.000 0.201 137 K C 2.190 178.820 176.600 0.050 0.000 1.048 137 K CA 0.809 57.135 56.287 0.064 0.000 0.956 137 K CB 0.112 32.660 32.500 0.080 0.000 0.746 137 K HN 0.217 nan 8.250 nan 0.000 0.461 138 Q N -0.643 119.191 119.800 0.058 0.000 2.282 138 Q HA 0.056 4.397 4.340 0.002 0.000 0.206 138 Q C 1.393 177.420 176.000 0.045 0.000 0.878 138 Q CA 0.553 56.384 55.803 0.046 0.000 0.944 138 Q CB 1.168 29.934 28.738 0.047 0.000 1.100 138 Q HN 0.243 nan 8.270 nan 0.000 0.509 139 S N -1.486 114.247 115.700 0.055 0.000 2.524 139 S HA 0.359 4.830 4.470 0.002 0.000 0.215 139 S C 1.349 175.979 174.600 0.051 0.000 0.986 139 S CA 0.484 58.717 58.200 0.056 0.000 0.911 139 S CB 0.672 63.915 63.200 0.072 0.000 0.805 139 S HN 0.365 nan 8.310 nan 0.000 0.501 140 G N 0.915 109.740 108.800 0.042 0.000 2.179 140 G HA2 -0.200 3.761 3.960 0.002 0.000 0.220 140 G HA3 -0.200 3.761 3.960 0.002 0.000 0.220 140 G C 0.509 175.433 174.900 0.040 0.000 0.990 140 G CA 0.288 45.407 45.100 0.032 0.000 0.646 140 G HN 0.445 nan 8.290 nan 0.000 0.517 141 L N -0.063 121.200 121.223 0.066 0.000 2.145 141 L HA 0.379 4.721 4.340 0.002 0.000 0.201 141 L C 1.027 177.877 176.870 -0.033 0.000 1.075 141 L CA 0.701 55.603 54.840 0.104 0.000 0.773 141 L CB -0.044 42.146 42.059 0.218 0.000 0.936 141 L HN 0.129 nan 8.230 nan 0.000 0.451 142 I N 0.383 120.930 120.570 -0.038 0.000 2.441 142 I HA 0.196 4.367 4.170 0.002 0.000 0.295 142 I C 0.073 176.131 176.117 -0.099 0.000 0.994 142 I CA -0.739 60.485 61.300 -0.127 0.000 1.144 142 I CB 1.521 39.504 38.000 -0.029 0.000 1.314 142 I HN 0.053 nan 8.210 nan 0.000 0.445 143 K N 6.464 126.771 120.400 -0.154 0.000 2.489 143 K HA 0.070 4.392 4.320 0.002 0.000 0.278 143 K C -2.048 174.517 176.600 -0.057 0.000 1.000 143 K CA -0.875 55.344 56.287 -0.113 0.000 1.012 143 K CB 0.208 32.617 32.500 -0.151 0.000 0.903 143 K HN 0.335 nan 8.250 nan 0.000 0.485 144 P HA 0.023 nan 4.420 nan 0.000 0.231 144 P C -0.729 176.573 177.300 0.002 0.000 1.811 144 P CA -0.169 62.931 63.100 -0.000 0.000 1.051 144 P CB -0.065 31.637 31.700 0.004 0.000 1.951 145 V N -0.005 119.912 119.914 0.005 0.000 2.960 145 V HA 0.725 4.846 4.120 0.002 0.000 0.315 145 V C -2.778 173.345 176.094 0.048 0.000 1.087 145 V CA -3.411 58.896 62.300 0.011 0.000 0.982 145 V CB 1.351 33.163 31.823 -0.019 0.000 1.039 145 V HN -0.046 nan 8.190 nan 0.000 0.437 146 P HA 0.120 nan 4.420 nan 0.000 0.265 146 P C 0.279 177.655 177.300 0.127 0.000 1.187 146 P CA 0.192 63.352 63.100 0.101 0.000 0.766 146 P CB 0.204 31.952 31.700 0.080 0.000 0.820 147 F N 5.596 125.578 119.950 0.053 0.000 2.161 147 F HA -0.117 4.411 4.527 0.002 0.000 0.300 147 F C -0.798 175.052 175.800 0.083 0.000 1.089 147 F CA 1.750 59.792 58.000 0.070 0.000 1.282 147 F CB -1.562 37.469 39.000 0.051 0.000 1.010 147 F HN 0.407 nan 8.300 nan 0.000 0.485 148 P HA -0.184 nan 4.420 nan 0.000 0.219 148 P C 1.911 179.217 177.300 0.010 0.000 1.146 148 P CA 1.486 64.641 63.100 0.092 0.000 0.808 148 P CB -0.117 31.640 31.700 0.095 0.000 0.779 149 L N -1.732 119.506 121.223 0.025 0.000 2.109 149 L HA -0.117 4.224 4.340 0.002 0.000 0.207 149 L C 2.397 179.320 176.870 0.089 0.000 1.086 149 L CA 1.130 56.031 54.840 0.100 0.000 0.760 149 L CB -0.890 41.240 42.059 0.118 0.000 0.910 149 L HN -0.013 nan 8.230 nan 0.000 0.437 150 L N -0.395 120.753 121.223 -0.125 0.000 2.046 150 L HA -0.202 4.139 4.340 0.002 0.000 0.208 150 L C 2.785 179.584 176.870 -0.118 0.000 1.077 150 L CA 1.141 55.858 54.840 -0.205 0.000 0.747 150 L CB -0.635 41.135 42.059 -0.483 0.000 0.896 150 L HN 0.344 nan 8.230 nan 0.000 0.432 151 E N 0.355 120.422 120.200 -0.222 0.000 2.058 151 E HA -0.216 4.135 4.350 0.002 0.000 0.194 151 E C 1.984 178.634 176.600 0.082 0.000 0.997 151 E CA 2.147 58.594 56.400 0.078 0.000 0.801 151 E CB -0.066 29.661 29.700 0.046 0.000 0.746 151 E HN 0.401 nan 8.360 nan 0.000 0.450 152 T N 0.507 115.034 114.554 -0.045 0.000 2.788 152 T HA -0.093 4.258 4.350 0.002 0.000 0.268 152 T C 0.705 175.171 174.700 -0.389 0.000 1.044 152 T CA 1.073 63.028 62.100 -0.241 0.000 1.139 152 T CB -0.185 68.462 68.868 -0.369 0.000 0.867 152 T HN 0.003 nan 8.240 nan 0.000 0.454 156 R N 1.959 122.553 120.500 0.157 0.000 2.127 156 R HA 0.031 4.372 4.340 0.002 0.000 0.238 156 R C -1.348 174.999 176.300 0.078 0.000 1.134 156 R CA 1.892 58.029 56.100 0.060 0.000 0.975 156 R CB -1.540 28.749 30.300 -0.019 0.000 0.865 156 R HN 0.159 nan 8.270 nan 0.000 0.447 157 P HA -0.049 nan 4.420 nan 0.000 0.223 157 P C 0.846 178.184 177.300 0.063 0.000 1.151 157 P CA 1.070 64.254 63.100 0.140 0.000 0.787 157 P CB -0.012 31.849 31.700 0.269 0.000 0.788 158 I N -1.987 118.495 120.570 -0.146 0.000 2.142 158 I HA -0.297 3.875 4.170 0.002 0.000 0.240 158 I C 2.387 178.398 176.117 -0.176 0.000 1.078 158 I CA 1.603 62.674 61.300 -0.381 0.000 1.343 158 I CB -0.819 36.891 38.000 -0.484 0.000 1.046 158 I HN -0.072 nan 8.210 nan 0.000 0.405 159 Y N 1.168 121.399 120.300 -0.115 0.000 2.081 159 Y HA -0.405 4.147 4.550 0.002 0.000 0.280 159 Y C 2.861 178.769 175.900 0.014 0.000 1.163 159 Y CA 2.433 60.541 58.100 0.013 0.000 1.135 159 Y CB -0.498 37.935 38.460 -0.045 0.000 0.970 159 Y HN 0.211 nan 8.280 nan 0.000 0.498 160 H N -0.365 118.755 119.070 0.084 0.000 2.353 160 H HA -0.146 4.411 4.556 0.002 0.000 0.300 160 H C 2.025 177.293 175.328 -0.100 0.000 1.090 160 H CA 2.420 58.469 56.048 0.002 0.000 1.327 160 H CB -0.416 29.367 29.762 0.036 0.000 1.383 160 H HN 0.409 nan 8.280 nan 0.000 0.508 161 L N -0.881 120.272 121.223 -0.116 0.000 2.109 161 L HA -0.111 4.230 4.340 0.002 0.000 0.207 161 L C 2.508 179.281 176.870 -0.162 0.000 1.086 161 L CA 0.670 55.428 54.840 -0.135 0.000 0.760 161 L CB -0.246 41.872 42.059 0.098 0.000 0.910 161 L HN 0.187 nan 8.230 nan 0.000 0.437 162 V N -0.040 119.602 119.914 -0.452 0.000 2.332 162 V HA -0.374 3.747 4.120 0.002 0.000 0.248 162 V C 2.504 178.437 176.094 -0.267 0.000 1.055 162 V CA 2.174 64.204 62.300 -0.450 0.000 1.038 162 V CB -0.485 31.006 31.823 -0.554 0.000 0.651 162 V HN 0.549 nan 8.190 nan 0.000 0.450 163 Q N -0.186 119.420 119.800 -0.322 0.000 2.050 163 Q HA -0.220 4.121 4.340 0.002 0.000 0.202 163 Q C 2.477 178.364 176.000 -0.188 0.000 0.980 163 Q CA 1.747 57.378 55.803 -0.287 0.000 0.840 163 Q CB -0.111 28.414 28.738 -0.355 0.000 0.898 163 Q HN 0.541 nan 8.270 nan 0.000 0.424 164 R N -0.287 120.088 120.500 -0.208 0.000 2.091 164 R HA -0.178 4.163 4.340 0.002 0.000 0.238 164 R C 2.646 178.972 176.300 0.043 0.000 1.136 164 R CA 1.345 57.384 56.100 -0.103 0.000 0.959 164 R CB -0.843 29.365 30.300 -0.153 0.000 0.856 164 R HN 0.425 nan 8.270 nan 0.000 0.437 165 C N 0.884 120.248 119.300 0.107 0.000 2.432 165 C HA -0.047 4.414 4.460 0.002 0.000 0.277 165 C C 2.495 177.513 174.990 0.045 0.000 1.249 165 C CA 0.702 59.811 59.018 0.152 0.000 1.725 165 C CB -0.939 26.939 27.740 0.230 0.000 2.028 165 C HN 0.443 nan 8.230 nan 0.000 0.477 166 L N 0.460 121.673 121.223 -0.017 0.000 2.275 166 L HA -0.087 4.254 4.340 0.002 0.000 0.215 166 L C 2.331 179.181 176.870 -0.033 0.000 1.119 166 L CA 1.075 55.890 54.840 -0.041 0.000 0.790 166 L CB -0.514 41.493 42.059 -0.085 0.000 0.919 166 L HN 0.444 nan 8.230 nan 0.000 0.443 167 Q N -0.202 119.579 119.800 -0.031 0.000 2.280 167 Q HA 0.181 4.522 4.340 0.002 0.000 0.201 167 Q C 1.361 177.362 176.000 0.000 0.000 0.890 167 Q CA 0.703 56.493 55.803 -0.023 0.000 0.947 167 Q CB 0.838 29.555 28.738 -0.036 0.000 1.081 167 Q HN 0.487 nan 8.270 nan 0.000 0.502 168 G N 1.728 110.539 108.800 0.018 0.000 2.143 168 G HA2 -0.314 3.647 3.960 0.002 0.000 0.248 168 G HA3 -0.314 3.647 3.960 0.002 0.000 0.248 168 G C 0.784 175.716 174.900 0.054 0.000 0.991 168 G CA 0.774 45.893 45.100 0.032 0.000 0.689 168 G HN 0.459 nan 8.290 nan 0.000 0.522 169 S N -1.629 114.117 115.700 0.076 0.000 2.539 169 S HA 0.679 5.150 4.470 0.002 0.000 0.221 169 S C 0.066 174.798 174.600 0.219 0.000 0.987 169 S CA 0.057 58.318 58.200 0.101 0.000 0.929 169 S CB 0.442 63.674 63.200 0.054 0.000 0.832 169 S HN 1.139 nan 8.310 nan 0.000 0.492 170 F N 1.487 121.452 119.950 0.025 0.000 2.628 170 F HA 0.483 5.011 4.527 0.002 0.000 0.309 170 F C -1.385 174.483 175.800 0.113 0.000 1.108 170 F CA -1.187 56.849 58.000 0.060 0.000 0.971 170 F CB 1.665 40.700 39.000 0.060 0.000 1.279 170 F HN -0.006 nan 8.300 nan 0.000 0.441 171 E N 2.541 122.510 120.200 -0.384 0.000 2.146 171 E HA 0.399 4.750 4.350 0.002 0.000 0.282 171 E C 0.084 176.499 176.600 -0.309 0.000 0.989 171 E CA -0.519 55.747 56.400 -0.223 0.000 0.799 171 E CB 1.375 30.996 29.700 -0.132 0.000 1.088 171 E HN 0.849 nan 8.360 nan 0.000 0.397 172 G N 3.403 112.149 108.800 -0.090 0.000 3.401 172 G HA2 -0.018 3.944 3.960 0.002 0.000 0.251 172 G HA3 -0.018 3.944 3.960 0.002 0.000 0.251 172 G C 0.541 175.385 174.900 -0.093 0.000 0.960 172 G CA -0.326 44.767 45.100 -0.011 0.000 1.900 172 G HN 0.458 nan 8.290 nan 0.000 0.645 173 T N -2.433 112.014 114.554 -0.178 0.000 2.860 173 T HA 0.141 4.492 4.350 0.002 0.000 0.299 173 T C 0.928 175.559 174.700 -0.116 0.000 1.045 173 T CA -0.444 61.549 62.100 -0.178 0.000 1.071 173 T CB 1.710 70.392 68.868 -0.311 0.000 0.985 173 T HN 0.076 nan 8.240 nan 0.000 0.537 174 D N 0.702 121.068 120.400 -0.056 0.000 2.123 174 D HA -0.123 4.518 4.640 0.002 0.000 0.196 174 D C 1.936 178.281 176.300 0.074 0.000 0.992 174 D CA 1.442 55.467 54.000 0.042 0.000 0.833 174 D CB -0.043 40.780 40.800 0.039 0.000 0.954 174 D HN 0.762 nan 8.370 nan 0.000 0.455 175 E N -0.149 120.048 120.200 -0.004 0.000 2.038 175 E HA -0.188 4.163 4.350 0.002 0.000 0.195 175 E C 2.087 178.753 176.600 0.111 0.000 1.000 175 E CA 0.935 57.349 56.400 0.023 0.000 0.803 175 E CB -0.193 29.471 29.700 -0.060 0.000 0.750 175 E HN 0.569 nan 8.360 nan 0.000 0.448 176 H N -0.053 119.001 119.070 -0.027 0.000 2.387 176 H HA -0.084 4.474 4.556 0.002 0.000 0.299 176 H C 2.290 177.661 175.328 0.073 0.000 1.090 176 H CA 0.785 56.839 56.048 0.009 0.000 1.332 176 H CB 0.063 29.694 29.762 -0.218 0.000 1.386 176 H HN 0.132 nan 8.280 nan 0.000 0.516 177 I N 0.521 121.107 120.570 0.027 0.000 2.226 177 I HA -0.237 3.934 4.170 0.002 0.000 0.245 177 I C 2.589 178.729 176.117 0.040 0.000 1.100 177 I CA 1.302 62.504 61.300 -0.164 0.000 1.374 177 I CB -0.053 37.615 38.000 -0.553 0.000 1.057 177 I HN 0.261 nan 8.210 nan 0.000 0.413 178 E N 1.252 121.502 120.200 0.083 0.000 2.047 178 E HA -0.245 4.107 4.350 0.002 0.000 0.191 178 E C 2.036 178.715 176.600 0.130 0.000 0.987 178 E CA 1.208 57.717 56.400 0.181 0.000 0.799 178 E CB -0.270 29.584 29.700 0.256 0.000 0.752 178 E HN 0.301 nan 8.360 nan 0.000 0.449 179 L N 0.481 121.789 121.223 0.143 0.000 2.042 179 L HA -0.063 4.279 4.340 0.002 0.000 0.210 179 L C 2.212 179.129 176.870 0.078 0.000 1.076 179 L CA 2.397 57.309 54.840 0.119 0.000 0.749 179 L CB -1.112 41.047 42.059 0.167 0.000 0.893 179 L HN 0.199 nan 8.230 nan 0.000 0.432 180 A N -0.879 122.036 122.820 0.159 0.000 1.902 180 A HA -0.272 4.049 4.320 0.002 0.000 0.217 180 A C 2.296 179.758 177.584 -0.204 0.000 1.181 180 A CA 1.866 54.010 52.037 0.179 0.000 0.623 180 A CB -1.258 18.072 19.000 0.550 0.000 0.818 180 A HN 0.589 nan 8.150 nan 0.000 0.443 181 F N 1.421 120.949 119.950 -0.703 0.000 2.134 181 F HA -0.114 4.414 4.527 0.002 0.000 0.299 181 F C 1.030 176.508 175.800 -0.538 0.000 1.097 181 F CA 0.840 58.032 58.000 -1.346 0.000 1.264 181 F CB -0.396 37.797 39.000 -1.346 0.000 1.001 181 F HN 0.152 nan 8.300 nan 0.000 0.479 185 W N 1.979 122.821 121.300 -0.762 0.000 2.355 185 W HA -0.154 4.507 4.660 0.002 0.000 0.309 185 W C 1.021 177.341 176.519 -0.332 0.000 1.206 185 W CA 2.591 59.575 57.345 -0.601 0.000 1.284 185 W CB -0.165 28.828 29.460 -0.778 0.000 1.145 185 W HN 0.379 nan 8.180 nan 0.000 0.502 186 D N 0.628 120.866 120.400 -0.271 0.000 2.133 186 D HA -0.177 4.464 4.640 0.002 0.000 0.195 186 D C 2.363 178.449 176.300 -0.357 0.000 0.997 186 D CA 2.161 55.993 54.000 -0.280 0.000 0.840 186 D CB -0.818 39.901 40.800 -0.135 0.000 0.947 186 D HN 0.178 nan 8.370 nan 0.000 0.452 187 A N 0.456 123.078 122.820 -0.331 0.000 1.883 187 A HA -0.170 4.151 4.320 0.002 0.000 0.217 187 A C 2.407 179.716 177.584 -0.458 0.000 1.186 187 A CA 2.417 54.210 52.037 -0.406 0.000 0.624 187 A CB -0.721 18.085 19.000 -0.323 0.000 0.822 187 A HN 0.268 nan 8.150 nan 0.000 0.444 188 V N -3.575 116.071 119.914 -0.447 0.000 3.354 188 V HA 0.545 4.666 4.120 0.002 0.000 0.258 188 V C 1.186 176.950 176.094 -0.550 0.000 1.159 188 V CA 0.281 62.325 62.300 -0.426 0.000 1.125 188 V CB -1.254 30.379 31.823 -0.316 0.000 0.774 188 V HN 0.624 nan 8.190 nan 0.000 0.464 189 A N 1.575 123.914 122.820 -0.801 0.000 2.401 189 A HA 0.366 4.687 4.320 0.002 0.000 0.259 189 A C 0.050 177.374 177.584 -0.434 0.000 1.103 189 A CA 0.008 51.513 52.037 -0.887 0.000 0.789 189 A CB 0.102 18.327 19.000 -1.291 0.000 1.035 189 A HN 0.481 nan 8.150 nan 0.000 0.491 190 D N 1.379 121.607 120.400 -0.287 0.000 2.343 190 D HA 0.122 4.763 4.640 0.002 0.000 0.255 190 D C 0.848 177.079 176.300 -0.116 0.000 1.187 190 D CA 0.046 53.950 54.000 -0.159 0.000 0.875 190 D CB 0.534 41.278 40.800 -0.093 0.000 1.136 190 D HN 0.525 nan 8.370 nan 0.000 0.469 191 R N 2.854 123.293 120.500 -0.102 0.000 2.317 191 R HA 0.130 4.471 4.340 0.002 0.000 0.208 191 R C 0.525 176.804 176.300 -0.035 0.000 0.914 191 R CA -0.260 55.801 56.100 -0.064 0.000 1.060 191 R CB 0.412 30.668 30.300 -0.073 0.000 1.015 191 R HN 0.178 nan 8.270 nan 0.000 0.498 192 R N 2.031 122.512 120.500 -0.032 0.000 2.484 192 R HA -0.005 4.336 4.340 0.002 0.000 0.293 192 R C 0.206 176.504 176.300 -0.003 0.000 1.023 192 R CA 0.249 56.339 56.100 -0.017 0.000 1.037 192 R CB 0.183 30.474 30.300 -0.015 0.000 0.951 192 R HN 0.246 nan 8.270 nan 0.000 0.418 193 N N -1.181 117.519 118.700 -0.001 0.000 2.984 193 N HA -0.165 4.576 4.740 0.002 0.000 0.227 193 N C -0.129 175.387 175.510 0.010 0.000 0.903 193 N CA 1.890 54.944 53.050 0.007 0.000 0.995 193 N CB -1.087 37.408 38.487 0.013 0.000 1.065 193 N HN 0.774 nan 8.380 nan 0.000 0.585 194 T N 0.000 114.559 114.554 0.008 0.000 3.816 194 T HA 0.000 4.351 4.350 0.002 0.000 0.228 194 T CA 0.000 62.107 62.100 0.011 0.000 1.349 194 T CB 0.000 68.883 68.868 0.024 0.000 0.612 194 T HN 0.000 nan 8.240 nan 0.000 0.658