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 2vlr_1_J DATA FIRST_RESID 5 DATA SEQUENCE GITQSPKYLF RKEGQNVTLS cEQNLNHDAM YWYRQDPGQG LRLIYYSQIV DATA SEQUENCE NDFQKGDIAE GYSVSREKKE SFPLTVTSAQ KNPTAFYLcA SSSRASYEQY DATA SEQUENCE FGPGTRLTVT EDLKNVFPPE VAVFEPSEAE ISHTQKATLV cLATGFYPDH DATA SEQUENCE VELSWWVNGK EVHSGVSTDP QPLKEQPALN DSRYSLSSRL RVSATFWQNP DATA SEQUENCE RNHFRcQVQF YGLSENDEWT QDRAKPVTQI VSAEAWGRAD 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.849 174.900 -0.085 0.000 0.946 5 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 6 I N 1.219 121.759 120.570 -0.049 0.000 2.447 6 I HA 0.698 4.867 4.170 -0.000 0.000 0.287 6 I C 0.005 176.111 176.117 -0.019 0.000 1.023 6 I CA -0.455 60.821 61.300 -0.040 0.000 1.083 6 I CB 1.996 39.978 38.000 -0.031 0.000 1.245 6 I HN 0.847 nan 8.210 nan 0.000 0.434 7 T N 3.255 117.797 114.554 -0.020 0.000 2.912 7 T HA 0.615 4.964 4.350 -0.000 0.000 0.288 7 T C -0.793 173.905 174.700 -0.005 0.000 1.030 7 T CA -0.599 61.497 62.100 -0.008 0.000 1.020 7 T CB 1.941 70.807 68.868 -0.002 0.000 1.056 7 T HN 0.698 nan 8.240 nan 0.000 0.480 8 Q N 1.003 120.807 119.800 0.006 0.000 2.331 8 Q HA 0.621 4.961 4.340 -0.000 0.000 0.272 8 Q C -1.222 174.790 176.000 0.019 0.000 1.062 8 Q CA -0.987 54.833 55.803 0.028 0.000 0.806 8 Q CB 2.501 31.258 28.738 0.031 0.000 1.312 8 Q HN 1.005 nan 8.270 nan 0.000 0.431 9 S N 0.892 116.609 115.700 0.027 0.000 2.564 9 S HA 0.783 5.253 4.470 -0.000 0.000 0.274 9 S C -2.718 171.885 174.600 0.004 0.000 1.124 9 S CA -1.109 57.094 58.200 0.004 0.000 0.869 9 S CB 1.942 65.146 63.200 0.006 0.000 1.105 9 S HN 0.389 nan 8.310 nan 0.000 0.472 10 P HA 0.396 nan 4.420 nan 0.000 0.289 10 P C 0.276 177.504 177.300 -0.119 0.000 1.299 10 P CA -0.619 62.449 63.100 -0.054 0.000 0.766 10 P CB 0.853 32.526 31.700 -0.045 0.000 1.226 11 K N -1.251 119.014 120.400 -0.225 0.000 2.155 11 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 11 K C -0.115 176.082 176.600 -0.673 0.000 1.052 11 K CA 1.133 57.156 56.287 -0.439 0.000 0.948 11 K CB -0.088 32.077 32.500 -0.558 0.000 0.728 11 K HN 0.379 nan 8.250 nan 0.000 0.448 12 Y N -0.123 119.974 120.300 -0.339 0.000 2.425 12 Y HA 0.477 5.027 4.550 -0.000 0.000 0.344 12 Y C -0.705 175.058 175.900 -0.229 0.000 0.969 12 Y CA -0.918 56.914 58.100 -0.446 0.000 1.052 12 Y CB 1.790 39.825 38.460 -0.709 0.000 1.215 12 Y HN -0.182 nan 8.280 nan 0.000 0.451 13 L N 3.702 124.949 121.223 0.040 0.000 2.436 13 L HA 0.536 4.875 4.340 -0.000 0.000 0.268 13 L C -1.761 175.313 176.870 0.341 0.000 0.974 13 L CA -0.789 54.140 54.840 0.148 0.000 0.826 13 L CB 2.269 44.373 42.059 0.075 0.000 1.291 13 L HN 0.615 nan 8.230 nan 0.000 0.406 14 F N 4.233 124.268 119.950 0.142 0.000 2.547 14 F HA 0.672 5.199 4.527 -0.000 0.000 0.316 14 F C -0.750 175.112 175.800 0.104 0.000 1.121 14 F CA -0.444 57.649 58.000 0.155 0.000 0.911 14 F CB 1.208 40.289 39.000 0.135 0.000 1.179 14 F HN 0.294 nan 8.300 nan 0.000 0.443 15 R N 3.861 123.984 120.500 -0.629 0.000 2.740 15 R HA 0.329 4.669 4.340 -0.000 0.000 0.273 15 R C -1.162 174.824 176.300 -0.523 0.000 0.998 15 R CA -1.123 54.740 56.100 -0.395 0.000 0.900 15 R CB 2.442 32.642 30.300 -0.168 0.000 1.223 15 R HN 0.638 nan 8.270 nan 0.000 0.466 16 K N 1.614 121.865 120.400 -0.249 0.000 2.185 16 K HA 0.087 4.407 4.320 -0.000 0.000 0.271 16 K C -0.141 176.403 176.600 -0.093 0.000 1.013 16 K CA -0.154 56.051 56.287 -0.136 0.000 0.943 16 K CB 0.929 33.412 32.500 -0.029 0.000 0.998 16 K HN 0.505 nan 8.250 nan 0.000 0.468 17 E N 0.642 120.809 120.200 -0.055 0.000 2.452 17 E HA -0.056 4.294 4.350 -0.000 0.000 0.261 17 E C 0.457 177.038 176.600 -0.032 0.000 0.987 17 E CA 1.263 57.642 56.400 -0.036 0.000 0.926 17 E CB 0.215 29.908 29.700 -0.011 0.000 0.934 17 E HN 0.877 nan 8.360 nan 0.000 0.452 18 G N 3.339 112.117 108.800 -0.037 0.000 2.175 18 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.244 18 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.244 18 G C -0.051 174.824 174.900 -0.041 0.000 0.982 18 G CA 0.168 45.247 45.100 -0.036 0.000 0.641 18 G HN 0.551 nan 8.290 nan 0.000 0.527 19 Q N 0.678 120.449 119.800 -0.049 0.000 2.257 19 Q HA 0.466 4.806 4.340 -0.000 0.000 0.255 19 Q C -0.459 175.502 176.000 -0.065 0.000 0.920 19 Q CA -0.821 54.952 55.803 -0.050 0.000 0.927 19 Q CB 0.870 29.579 28.738 -0.048 0.000 1.229 19 Q HN 0.272 nan 8.270 nan 0.000 0.433 20 N N 1.114 119.774 118.700 -0.066 0.000 2.492 20 N HA 0.234 4.974 4.740 -0.000 0.000 0.262 20 N C -1.036 174.422 175.510 -0.086 0.000 1.202 20 N CA -0.043 52.956 53.050 -0.084 0.000 0.926 20 N CB 1.108 39.546 38.487 -0.082 0.000 1.078 20 N HN 0.291 nan 8.380 nan 0.000 0.454 21 V N 1.334 121.181 119.914 -0.112 0.000 2.841 21 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 21 V C -0.816 175.181 176.094 -0.162 0.000 1.090 21 V CA -0.447 61.783 62.300 -0.116 0.000 0.930 21 V CB 2.247 34.008 31.823 -0.103 0.000 1.014 21 V HN 0.686 nan 8.190 nan 0.000 0.425 22 T N 7.543 122.008 114.554 -0.149 0.000 2.779 22 T HA 0.596 4.946 4.350 -0.000 0.000 0.280 22 T C -0.512 174.081 174.700 -0.179 0.000 0.987 22 T CA -0.262 61.727 62.100 -0.186 0.000 0.966 22 T CB 0.844 69.627 68.868 -0.141 0.000 0.933 22 T HN 0.548 nan 8.240 nan 0.000 0.442 23 L N 2.364 123.426 121.223 -0.269 0.000 2.307 23 L HA 0.659 4.998 4.340 -0.000 0.000 0.282 23 L C 0.728 177.581 176.870 -0.028 0.000 1.051 23 L CA -0.942 53.786 54.840 -0.186 0.000 0.804 23 L CB 1.322 43.192 42.059 -0.314 0.000 1.197 23 L HN 0.547 nan 8.230 nan 0.000 0.431 24 S N 1.810 117.562 115.700 0.086 0.000 2.554 24 S HA 0.512 4.982 4.470 -0.000 0.000 0.278 24 S C -0.690 174.055 174.600 0.242 0.000 1.242 24 S CA -0.476 57.809 58.200 0.140 0.000 1.051 24 S CB 1.304 64.544 63.200 0.067 0.000 0.986 24 S HN 0.775 nan 8.310 nan 0.000 0.502 25 c N 5.332 124.060 118.600 0.213 0.000 2.599 25 c HA 0.644 5.214 4.570 -0.000 0.000 0.354 25 c C -1.457 172.672 174.090 0.065 0.000 1.092 25 c CA -0.388 56.001 56.329 0.099 0.000 1.280 25 c CB 0.321 42.814 42.510 -0.028 0.000 1.829 25 c HN 0.978 nan 8.230 nan 0.000 0.454 26 E N 3.848 124.061 120.200 0.022 0.000 2.288 26 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 26 E C -1.254 175.334 176.600 -0.020 0.000 0.885 26 E CA -0.385 56.021 56.400 0.011 0.000 0.767 26 E CB 2.277 31.983 29.700 0.011 0.000 1.220 26 E HN 0.762 nan 8.360 nan 0.000 0.427 27 Q N 0.220 120.000 119.800 -0.033 0.000 2.315 27 Q HA 0.390 4.729 4.340 -0.000 0.000 0.273 27 Q C -0.710 175.242 176.000 -0.080 0.000 1.053 27 Q CA -0.883 54.877 55.803 -0.072 0.000 0.817 27 Q CB 1.025 29.702 28.738 -0.103 0.000 1.326 27 Q HN 0.371 nan 8.270 nan 0.000 0.423 28 N N 3.090 121.732 118.700 -0.097 0.000 2.538 28 N HA 0.170 4.910 4.740 -0.000 0.000 0.291 28 N C -0.465 174.955 175.510 -0.149 0.000 1.323 28 N CA -0.277 52.714 53.050 -0.097 0.000 0.934 28 N CB 0.148 38.596 38.487 -0.065 0.000 1.255 28 N HN 0.768 nan 8.380 nan 0.000 0.509 29 L N -0.836 120.239 121.223 -0.248 0.000 2.567 29 L HA 0.180 4.519 4.340 -0.000 0.000 0.225 29 L C 0.220 176.905 176.870 -0.308 0.000 1.119 29 L CA -0.013 54.589 54.840 -0.396 0.000 0.871 29 L CB -0.341 41.238 42.059 -0.800 0.000 1.036 29 L HN 0.217 nan 8.230 nan 0.000 0.459 30 N N -0.107 118.495 118.700 -0.163 0.000 2.869 30 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 30 N C -0.172 175.406 175.510 0.114 0.000 1.104 30 N CA 0.471 53.506 53.050 -0.025 0.000 0.760 30 N CB -1.608 36.876 38.487 -0.006 0.000 1.108 30 N HN 0.482 nan 8.380 nan 0.000 0.555 31 H N -0.561 118.497 119.070 -0.020 0.000 2.487 31 H HA 0.168 4.724 4.556 -0.000 0.000 0.333 31 H C 0.420 175.737 175.328 -0.018 0.000 1.114 31 H CA -0.896 55.151 56.048 -0.003 0.000 1.310 31 H CB 1.004 30.773 29.762 0.011 0.000 1.462 31 H HN 0.135 nan 8.280 nan 0.000 0.516 32 D N 1.668 122.125 120.400 0.095 0.000 2.249 32 D HA 0.028 4.668 4.640 -0.000 0.000 0.205 32 D C 0.455 176.738 176.300 -0.029 0.000 0.962 32 D CA 0.499 54.512 54.000 0.020 0.000 0.860 32 D CB 0.420 41.226 40.800 0.009 0.000 0.955 32 D HN 0.502 nan 8.370 nan 0.000 0.505 33 A N 0.656 123.474 122.820 -0.004 0.000 2.318 33 A HA 0.682 5.002 4.320 -0.000 0.000 0.324 33 A C -0.248 177.247 177.584 -0.149 0.000 1.170 33 A CA -0.436 51.554 52.037 -0.078 0.000 0.810 33 A CB 1.154 20.205 19.000 0.085 0.000 1.198 33 A HN -0.034 nan 8.150 nan 0.000 0.484 34 M N 1.403 120.696 119.600 -0.511 0.000 2.591 34 M HA 0.573 5.053 4.480 -0.000 0.000 0.306 34 M C -1.750 174.076 176.300 -0.790 0.000 1.190 34 M CA -0.306 54.680 55.300 -0.522 0.000 0.889 34 M CB 2.271 34.559 32.600 -0.520 0.000 1.728 34 M HN 0.695 nan 8.290 nan 0.000 0.458 35 Y N -0.518 119.755 120.300 -0.046 0.000 2.492 35 Y HA 0.498 5.048 4.550 -0.000 0.000 0.346 35 Y C -1.467 174.389 175.900 -0.073 0.000 0.997 35 Y CA -0.618 57.473 58.100 -0.016 0.000 1.025 35 Y CB 1.746 40.077 38.460 -0.216 0.000 1.263 35 Y HN 0.647 nan 8.280 nan 0.000 0.454 36 W N 2.621 123.956 121.300 0.058 0.000 2.702 36 W HA 0.669 5.329 4.660 -0.000 0.000 0.331 36 W C -1.493 174.884 176.519 -0.236 0.000 1.049 36 W CA -0.693 56.636 57.345 -0.026 0.000 1.230 36 W CB 1.509 30.932 29.460 -0.061 0.000 1.408 36 W HN 0.375 nan 8.180 nan 0.000 0.492 37 Y N 1.536 122.069 120.300 0.387 0.000 2.576 37 Y HA 0.614 5.164 4.550 -0.000 0.000 0.346 37 Y C 0.098 176.094 175.900 0.161 0.000 1.018 37 Y CA -1.660 56.580 58.100 0.233 0.000 1.050 37 Y CB 1.942 40.532 38.460 0.217 0.000 1.280 37 Y HN 0.361 nan 8.280 nan 0.000 0.474 38 R N 0.990 121.602 120.500 0.186 0.000 2.854 38 R HA 0.734 5.074 4.340 -0.000 0.000 0.271 38 R C -1.553 174.747 176.300 0.001 0.000 0.996 38 R CA -1.090 54.961 56.100 -0.083 0.000 0.961 38 R CB 2.373 32.517 30.300 -0.260 0.000 1.182 38 R HN 0.731 nan 8.270 nan 0.000 0.479 39 Q N 1.661 121.440 119.800 -0.035 0.000 2.263 39 Q HA 0.236 4.576 4.340 -0.000 0.000 0.266 39 Q C -1.504 174.536 176.000 0.066 0.000 1.002 39 Q CA -0.771 55.071 55.803 0.064 0.000 0.790 39 Q CB 2.146 30.976 28.738 0.153 0.000 1.272 39 Q HN 0.678 nan 8.270 nan 0.000 0.435 40 D N 4.272 124.702 120.400 0.050 0.000 2.312 40 D HA 0.337 4.977 4.640 -0.000 0.000 0.248 40 D C -2.349 173.978 176.300 0.044 0.000 1.086 40 D CA -1.445 52.587 54.000 0.053 0.000 0.948 40 D CB 1.049 41.880 40.800 0.051 0.000 1.162 40 D HN 0.357 nan 8.370 nan 0.000 0.446 41 P HA 0.129 nan 4.420 nan 0.000 0.264 41 P C 0.811 178.119 177.300 0.014 0.000 1.193 41 P CA 0.449 63.561 63.100 0.020 0.000 0.763 41 P CB 0.475 32.193 31.700 0.031 0.000 0.810 42 G N 1.161 109.959 108.800 -0.003 0.000 2.168 42 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.263 42 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.263 42 G C 0.269 175.167 174.900 -0.003 0.000 0.977 42 G CA -0.118 44.979 45.100 -0.006 0.000 0.659 42 G HN 0.579 nan 8.290 nan 0.000 0.533 43 Q N -0.379 119.423 119.800 0.004 0.000 2.169 43 Q HA 0.587 4.927 4.340 -0.000 0.000 0.234 43 Q C 1.142 177.140 176.000 -0.004 0.000 0.980 43 Q CA -0.026 55.781 55.803 0.007 0.000 0.941 43 Q CB 1.374 30.125 28.738 0.022 0.000 1.199 43 Q HN 0.340 nan 8.270 nan 0.000 0.496 44 G N -0.093 108.704 108.800 -0.005 0.000 2.509 44 G HA2 0.448 4.408 3.960 -0.000 0.000 0.269 44 G HA3 0.448 4.408 3.960 -0.000 0.000 0.269 44 G C -0.590 174.309 174.900 -0.002 0.000 1.416 44 G CA -0.620 44.467 45.100 -0.021 0.000 1.052 44 G HN 0.446 nan 8.290 nan 0.000 0.542 45 L N 0.008 121.221 121.223 -0.017 0.000 2.334 45 L HA 0.521 4.861 4.340 -0.000 0.000 0.277 45 L C 0.343 177.290 176.870 0.130 0.000 1.075 45 L CA -0.445 54.410 54.840 0.026 0.000 0.804 45 L CB 1.305 43.281 42.059 -0.138 0.000 1.174 45 L HN 0.328 nan 8.230 nan 0.000 0.438 46 R N 2.516 123.141 120.500 0.210 0.000 2.513 46 R HA 0.424 4.764 4.340 -0.000 0.000 0.301 46 R C -1.245 175.210 176.300 0.257 0.000 0.968 46 R CA -1.050 55.170 56.100 0.199 0.000 0.872 46 R CB 2.412 32.784 30.300 0.119 0.000 1.177 46 R HN 0.331 nan 8.270 nan 0.000 0.444 47 L N 4.695 126.047 121.223 0.215 0.000 2.313 47 L HA 0.253 4.593 4.340 -0.000 0.000 0.282 47 L C 0.490 177.379 176.870 0.031 0.000 1.092 47 L CA 0.537 55.426 54.840 0.081 0.000 0.831 47 L CB 0.555 42.651 42.059 0.061 0.000 1.159 47 L HN 0.721 nan 8.230 nan 0.000 0.442 48 I N 4.419 124.983 120.570 -0.010 0.000 2.522 48 I HA 0.100 4.270 4.170 -0.000 0.000 0.240 48 I C -0.453 175.621 176.117 -0.071 0.000 1.078 48 I CA 0.232 61.490 61.300 -0.071 0.000 1.422 48 I CB 0.126 38.006 38.000 -0.201 0.000 1.188 48 I HN 0.436 nan 8.210 nan 0.000 0.442 49 Y N -0.572 119.802 120.300 0.124 0.000 2.521 49 Y HA 0.416 4.966 4.550 -0.000 0.000 0.332 49 Y C -0.992 175.148 175.900 0.401 0.000 1.121 49 Y CA -1.443 56.785 58.100 0.212 0.000 1.037 49 Y CB 1.703 40.209 38.460 0.078 0.000 1.330 49 Y HN 0.066 nan 8.280 nan 0.000 0.452 50 Y N -0.774 119.746 120.300 0.366 0.000 2.638 50 Y HA 0.849 5.398 4.550 -0.000 0.000 0.339 50 Y C -0.938 174.967 175.900 0.008 0.000 1.084 50 Y CA -1.343 56.792 58.100 0.059 0.000 1.068 50 Y CB 2.143 40.457 38.460 -0.243 0.000 1.294 50 Y HN 0.413 nan 8.280 nan 0.000 0.480 51 S N 0.530 116.045 115.700 -0.309 0.000 2.736 51 S HA 0.252 4.722 4.470 -0.000 0.000 0.285 51 S C -0.391 174.033 174.600 -0.293 0.000 1.163 51 S CA -0.644 57.364 58.200 -0.320 0.000 1.025 51 S CB 1.482 64.354 63.200 -0.545 0.000 1.030 51 S HN 0.868 nan 8.310 nan 0.000 0.486 52 Q N 2.613 122.335 119.800 -0.130 0.000 2.331 52 Q HA 0.260 4.600 4.340 -0.000 0.000 0.203 52 Q C -0.018 175.943 176.000 -0.065 0.000 0.944 52 Q CA 0.647 56.421 55.803 -0.048 0.000 0.892 52 Q CB 0.268 29.023 28.738 0.028 0.000 0.983 52 Q HN 0.678 nan 8.270 nan 0.000 0.482 53 I N -1.290 119.227 120.570 -0.090 0.000 2.842 53 I HA 0.164 4.334 4.170 -0.000 0.000 0.297 53 I C -1.116 174.959 176.117 -0.070 0.000 1.380 53 I CA -1.071 60.190 61.300 -0.065 0.000 1.018 53 I CB 2.102 40.076 38.000 -0.043 0.000 1.311 53 I HN -0.261 nan 8.210 nan 0.000 0.439 54 V N 7.980 127.864 119.914 -0.050 0.000 2.814 54 V HA 0.152 4.271 4.120 -0.000 0.000 0.307 54 V C 0.591 176.675 176.094 -0.017 0.000 1.089 54 V CA 0.923 63.206 62.300 -0.028 0.000 1.212 54 V CB -0.003 31.811 31.823 -0.014 0.000 0.912 54 V HN 1.014 nan 8.190 nan 0.000 0.497 55 N N 2.918 121.625 118.700 0.012 0.000 2.878 55 N HA -0.175 4.565 4.740 -0.000 0.000 0.247 55 N C -0.390 175.085 175.510 -0.057 0.000 1.021 55 N CA 1.427 54.479 53.050 0.003 0.000 0.873 55 N CB -1.063 37.416 38.487 -0.012 0.000 1.128 55 N HN 0.965 nan 8.380 nan 0.000 0.571 56 D N -0.682 119.678 120.400 -0.066 0.000 2.934 56 D HA 0.621 5.261 4.640 -0.000 0.000 0.230 56 D C -0.976 175.262 176.300 -0.103 0.000 1.204 56 D CA -0.656 53.234 54.000 -0.184 0.000 0.873 56 D CB 1.142 41.855 40.800 -0.145 0.000 1.645 56 D HN 0.070 nan 8.370 nan 0.000 0.502 57 F N 0.691 120.613 119.950 -0.047 0.000 2.629 57 F HA 0.684 5.211 4.527 -0.000 0.000 0.316 57 F C -1.223 174.549 175.800 -0.048 0.000 1.081 57 F CA -0.962 57.016 58.000 -0.036 0.000 0.954 57 F CB 1.363 40.410 39.000 0.079 0.000 1.337 57 F HN 0.335 nan 8.300 nan 0.000 0.474 58 Q N 0.619 120.511 119.800 0.153 0.000 2.418 58 Q HA 0.473 4.813 4.340 -0.000 0.000 0.282 58 Q C -1.951 174.086 176.000 0.062 0.000 1.044 58 Q CA -1.300 54.508 55.803 0.008 0.000 0.813 58 Q CB 2.757 31.314 28.738 -0.301 0.000 1.428 58 Q HN 0.757 nan 8.270 nan 0.000 0.402 59 K N 0.829 121.239 120.400 0.017 0.000 2.326 59 K HA 0.348 4.668 4.320 -0.000 0.000 0.275 59 K C 0.398 176.971 176.600 -0.045 0.000 1.018 59 K CA 0.339 56.488 56.287 -0.230 0.000 0.962 59 K CB 0.770 33.154 32.500 -0.192 0.000 0.953 59 K HN 0.731 nan 8.250 nan 0.000 0.475 60 G N 1.156 109.930 108.800 -0.043 0.000 2.666 60 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.207 60 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.207 60 G C 0.120 175.047 174.900 0.045 0.000 1.481 60 G CA -0.311 44.868 45.100 0.133 0.000 1.071 60 G HN 0.597 nan 8.290 nan 0.000 0.572 61 D N -0.733 119.702 120.400 0.058 0.000 2.317 61 D HA 0.007 4.647 4.640 -0.000 0.000 0.211 61 D C 0.686 177.009 176.300 0.039 0.000 0.966 61 D CA 0.575 54.606 54.000 0.051 0.000 0.876 61 D CB 0.827 41.667 40.800 0.066 0.000 0.927 61 D HN 0.039 nan 8.370 nan 0.000 0.519 62 I N 0.793 121.381 120.570 0.030 0.000 2.908 62 I HA 0.253 4.422 4.170 -0.000 0.000 0.319 62 I C 0.166 176.337 176.117 0.091 0.000 1.471 62 I CA -0.156 61.186 61.300 0.071 0.000 0.809 62 I CB 0.232 38.294 38.000 0.104 0.000 2.186 62 I HN -0.244 nan 8.210 nan 0.000 0.607 63 A N 2.245 125.069 122.820 0.007 0.000 2.238 63 A HA 0.182 4.501 4.320 -0.000 0.000 0.210 63 A C 0.826 178.508 177.584 0.164 0.000 1.179 63 A CA 0.130 52.137 52.037 -0.049 0.000 0.827 63 A CB -0.029 18.671 19.000 -0.499 0.000 0.856 63 A HN 0.461 nan 8.150 nan 0.000 0.488 64 E N -0.086 120.192 120.200 0.129 0.000 2.480 64 E HA 0.277 4.627 4.350 -0.000 0.000 0.258 64 E C 1.182 177.772 176.600 -0.016 0.000 0.984 64 E CA 1.064 57.507 56.400 0.072 0.000 0.930 64 E CB 0.291 30.015 29.700 0.040 0.000 0.936 64 E HN 0.676 nan 8.360 nan 0.000 0.466 65 G N 3.027 111.781 108.800 -0.077 0.000 2.184 65 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.264 65 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.264 65 G C -0.168 174.492 174.900 -0.399 0.000 0.975 65 G CA 0.379 45.331 45.100 -0.248 0.000 0.642 65 G HN 0.465 nan 8.290 nan 0.000 0.536 66 Y N 0.754 121.076 120.300 0.037 0.000 2.487 66 Y HA 0.658 5.208 4.550 -0.000 0.000 0.337 66 Y C 0.656 176.569 175.900 0.021 0.000 1.076 66 Y CA -0.189 57.917 58.100 0.011 0.000 1.115 66 Y CB 2.326 40.835 38.460 0.082 0.000 1.235 66 Y HN 0.495 nan 8.280 nan 0.000 0.468 67 S N 1.081 116.761 115.700 -0.034 0.000 2.595 67 S HA 0.912 5.381 4.470 -0.000 0.000 0.281 67 S C -1.227 173.005 174.600 -0.613 0.000 1.117 67 S CA -0.651 57.348 58.200 -0.335 0.000 0.873 67 S CB 1.471 64.526 63.200 -0.243 0.000 1.108 67 S HN 0.892 nan 8.310 nan 0.000 0.477 68 V N -1.033 118.318 119.914 -0.939 0.000 3.181 68 V HA 1.019 5.139 4.120 -0.000 0.000 0.308 68 V C -0.462 175.115 176.094 -0.862 0.000 1.214 68 V CA -0.348 61.380 62.300 -0.954 0.000 1.053 68 V CB 1.158 32.270 31.823 -1.185 0.000 1.069 68 V HN 1.638 nan 8.190 nan 0.000 0.441 69 S N 0.997 116.410 115.700 -0.477 0.000 2.579 69 S HA 0.866 5.336 4.470 -0.000 0.000 0.272 69 S C -0.787 173.899 174.600 0.145 0.000 1.141 69 S CA -0.855 57.240 58.200 -0.175 0.000 0.843 69 S CB 2.424 65.576 63.200 -0.080 0.000 1.122 69 S HN 1.270 nan 8.310 nan 0.000 0.468 70 R N 0.528 121.177 120.500 0.248 0.000 2.655 70 R HA 0.385 4.725 4.340 -0.000 0.000 0.261 70 R C -0.047 176.330 176.300 0.129 0.000 1.624 70 R CA -0.029 56.206 56.100 0.226 0.000 1.655 70 R CB -0.047 30.381 30.300 0.214 0.000 1.356 70 R HN 0.859 nan 8.270 nan 0.000 0.684 71 E N 0.834 121.092 120.200 0.097 0.000 2.371 71 E HA 0.053 4.402 4.350 -0.000 0.000 0.194 71 E C -0.173 176.452 176.600 0.042 0.000 1.012 71 E CA 0.709 57.146 56.400 0.061 0.000 0.860 71 E CB 0.459 30.188 29.700 0.048 0.000 0.811 71 E HN 0.179 nan 8.360 nan 0.000 0.502 72 K N 0.127 120.554 120.400 0.045 0.000 2.469 72 K HA 0.223 4.542 4.320 -0.000 0.000 0.254 72 K C 0.043 176.655 176.600 0.020 0.000 0.939 72 K CA -0.455 55.849 56.287 0.028 0.000 0.812 72 K CB 2.062 34.578 32.500 0.028 0.000 1.301 72 K HN -0.206 nan 8.250 nan 0.000 0.433 73 K N 1.311 121.714 120.400 0.005 0.000 2.063 73 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 73 K C 0.666 177.260 176.600 -0.009 0.000 1.048 73 K CA 1.891 58.172 56.287 -0.009 0.000 0.928 73 K CB 0.259 32.754 32.500 -0.009 0.000 0.713 73 K HN 0.456 nan 8.250 nan 0.000 0.442 74 E N -0.011 120.190 120.200 0.001 0.000 2.478 74 E HA 0.010 4.359 4.350 -0.000 0.000 0.198 74 E C -0.113 176.500 176.600 0.022 0.000 1.046 74 E CA 0.117 56.517 56.400 -0.000 0.000 0.870 74 E CB 0.598 30.296 29.700 -0.003 0.000 0.818 74 E HN 0.006 nan 8.360 nan 0.000 0.527 75 S N -0.457 115.276 115.700 0.055 0.000 2.548 75 S HA 0.567 5.036 4.470 -0.000 0.000 0.276 75 S C -1.989 172.744 174.600 0.222 0.000 1.129 75 S CA -0.730 57.534 58.200 0.108 0.000 0.931 75 S CB 0.585 63.833 63.200 0.080 0.000 1.068 75 S HN 0.076 nan 8.310 nan 0.000 0.480 76 F N 6.194 126.178 119.950 0.057 0.000 3.050 76 F HA 0.472 4.999 4.527 -0.000 0.000 0.382 76 F C -2.726 173.235 175.800 0.269 0.000 1.246 76 F CA -1.989 56.078 58.000 0.111 0.000 1.217 76 F CB 1.435 40.477 39.000 0.071 0.000 1.795 76 F HN 0.290 nan 8.300 nan 0.000 0.622 77 P HA 0.240 nan 4.420 nan 0.000 0.276 77 P C -0.809 176.281 177.300 -0.350 0.000 1.235 77 P CA -0.243 62.828 63.100 -0.047 0.000 0.772 77 P CB 1.692 33.349 31.700 -0.073 0.000 0.871 78 L N 3.769 124.653 121.223 -0.565 0.000 2.282 78 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 78 L C -0.301 176.216 176.870 -0.589 0.000 1.033 78 L CA 0.254 54.546 54.840 -0.913 0.000 0.807 78 L CB 1.019 41.972 42.059 -1.843 0.000 1.209 78 L HN 0.241 nan 8.230 nan 0.000 0.423 79 T N 4.820 119.115 114.554 -0.431 0.000 2.749 79 T HA 0.432 4.782 4.350 -0.000 0.000 0.287 79 T C -0.373 174.202 174.700 -0.209 0.000 0.970 79 T CA -0.379 61.548 62.100 -0.288 0.000 0.980 79 T CB 1.009 69.742 68.868 -0.226 0.000 0.924 79 T HN 0.360 nan 8.240 nan 0.000 0.456 80 V N 4.999 124.784 119.914 -0.215 0.000 2.368 80 V HA 0.376 4.496 4.120 -0.000 0.000 0.266 80 V C 1.119 177.100 176.094 -0.190 0.000 1.045 80 V CA -0.702 61.483 62.300 -0.191 0.000 0.899 80 V CB 0.305 32.017 31.823 -0.186 0.000 1.006 80 V HN 1.081 nan 8.190 nan 0.000 0.470 81 T N 1.599 116.025 114.554 -0.212 0.000 2.946 81 T HA 0.255 4.605 4.350 -0.000 0.000 0.295 81 T C 0.521 175.127 174.700 -0.157 0.000 1.143 81 T CA -0.550 61.455 62.100 -0.158 0.000 0.944 81 T CB 1.028 69.817 68.868 -0.132 0.000 1.800 81 T HN 0.427 nan 8.240 nan 0.000 0.590 82 S N 1.371 117.000 115.700 -0.118 0.000 3.517 82 S HA 0.508 4.978 4.470 -0.000 0.000 0.284 82 S C 1.101 175.625 174.600 -0.126 0.000 1.260 82 S CA -0.408 57.729 58.200 -0.105 0.000 0.975 82 S CB -0.856 62.302 63.200 -0.069 0.000 1.540 82 S HN 0.853 nan 8.310 nan 0.000 0.506 83 A N 2.991 125.696 122.820 -0.191 0.000 2.877 83 A HA 0.174 4.493 4.320 -0.000 0.000 0.167 83 A C 0.811 178.317 177.584 -0.130 0.000 1.210 83 A CA 0.576 52.467 52.037 -0.244 0.000 0.889 83 A CB -0.081 18.652 19.000 -0.443 0.000 0.935 83 A HN 0.679 nan 8.150 nan 0.000 0.544 84 Q N -2.119 117.621 119.800 -0.099 0.000 2.426 84 Q HA 0.282 4.622 4.340 -0.000 0.000 0.278 84 Q C -1.275 174.721 176.000 -0.007 0.000 1.007 84 Q CA -0.910 54.870 55.803 -0.038 0.000 0.850 84 Q CB 1.114 29.841 28.738 -0.018 0.000 1.427 84 Q HN 0.412 nan 8.270 nan 0.000 0.391 85 K N 1.315 121.718 120.400 0.005 0.000 2.738 85 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 85 K C -0.479 176.145 176.600 0.039 0.000 0.978 85 K CA 0.861 57.159 56.287 0.017 0.000 0.960 85 K CB -0.775 31.737 32.500 0.019 0.000 0.791 85 K HN 0.584 nan 8.250 nan 0.000 0.481 86 N N -0.268 118.461 118.700 0.048 0.000 2.571 86 N HA 0.064 4.804 4.740 -0.000 0.000 0.298 86 N C -2.010 173.572 175.510 0.120 0.000 1.671 86 N CA -0.814 52.286 53.050 0.083 0.000 0.900 86 N CB 0.834 39.371 38.487 0.083 0.000 1.365 86 N HN -0.038 nan 8.380 nan 0.000 0.493 87 P HA -0.156 nan 4.420 nan 0.000 0.216 87 P C 0.104 177.567 177.300 0.271 0.000 1.150 87 P CA 1.161 64.362 63.100 0.169 0.000 0.843 87 P CB -0.136 31.610 31.700 0.078 0.000 0.787 88 T N 1.407 116.085 114.554 0.206 0.000 2.792 88 T HA 0.355 4.704 4.350 -0.000 0.000 0.286 88 T C 0.398 175.216 174.700 0.197 0.000 0.970 88 T CA 0.855 63.090 62.100 0.225 0.000 1.187 88 T CB -0.223 68.763 68.868 0.196 0.000 0.915 88 T HN 0.329 nan 8.240 nan 0.000 0.529 89 A N 3.631 126.575 122.820 0.206 0.000 2.522 89 A HA 0.566 4.885 4.320 -0.000 0.000 0.291 89 A C -1.527 176.093 177.584 0.060 0.000 1.039 89 A CA -0.953 51.099 52.037 0.024 0.000 0.643 89 A CB 0.640 19.467 19.000 -0.288 0.000 1.310 89 A HN 0.709 nan 8.150 nan 0.000 0.436 90 F N 1.562 121.421 119.950 -0.152 0.000 2.421 90 F HA 0.612 5.139 4.527 -0.000 0.000 0.358 90 F C -0.868 174.814 175.800 -0.196 0.000 1.115 90 F CA 0.003 57.954 58.000 -0.083 0.000 1.160 90 F CB 0.331 39.314 39.000 -0.029 0.000 1.123 90 F HN 0.497 nan 8.300 nan 0.000 0.508 91 Y N 6.635 126.775 120.300 -0.267 0.000 2.326 91 Y HA 0.515 5.065 4.550 -0.000 0.000 0.337 91 Y C -0.525 175.249 175.900 -0.211 0.000 1.023 91 Y CA -0.624 57.417 58.100 -0.098 0.000 1.143 91 Y CB 1.212 39.714 38.460 0.071 0.000 1.183 91 Y HN 0.390 nan 8.280 nan 0.000 0.485 92 L N 4.099 125.417 121.223 0.158 0.000 2.381 92 L HA 0.474 4.814 4.340 -0.000 0.000 0.274 92 L C -0.768 176.177 176.870 0.125 0.000 0.988 92 L CA -0.584 54.321 54.840 0.109 0.000 0.824 92 L CB 1.578 43.740 42.059 0.172 0.000 1.263 92 L HN 0.703 nan 8.230 nan 0.000 0.410 93 c N 3.333 121.752 118.600 -0.302 0.000 2.365 93 c HA 0.967 5.536 4.570 -0.000 0.000 0.349 93 c C 0.240 174.158 174.090 -0.288 0.000 1.191 93 c CA -0.145 55.799 56.329 -0.641 0.000 2.114 93 c CB 0.905 42.717 42.510 -1.164 0.000 2.367 93 c HN 0.936 nan 8.230 nan 0.000 0.530 94 A N 2.643 125.303 122.820 -0.266 0.000 2.587 94 A HA 0.883 5.203 4.320 -0.000 0.000 0.293 94 A C -0.733 176.844 177.584 -0.012 0.000 1.087 94 A CA -0.075 51.792 52.037 -0.282 0.000 0.692 94 A CB 1.485 20.022 19.000 -0.770 0.000 1.291 94 A HN 1.686 nan 8.150 nan 0.000 0.407 95 S N 0.045 115.788 115.700 0.071 0.000 2.549 95 S HA 0.870 5.340 4.470 -0.000 0.000 0.280 95 S C -0.496 174.269 174.600 0.276 0.000 1.109 95 S CA 0.127 58.475 58.200 0.246 0.000 0.905 95 S CB 1.554 64.908 63.200 0.257 0.000 1.081 95 S HN 1.979 nan 8.310 nan 0.000 0.477 96 S N 0.905 116.677 115.700 0.120 0.000 2.599 96 S HA 0.605 5.075 4.470 -0.000 0.000 0.294 96 S C 1.110 175.403 174.600 -0.512 0.000 1.094 96 S CA -0.183 57.882 58.200 -0.226 0.000 0.931 96 S CB 1.280 64.461 63.200 -0.031 0.000 1.093 96 S HN 1.351 nan 8.310 nan 0.000 0.488 97 S N 0.919 116.216 115.700 -0.671 0.000 2.359 97 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 97 S C 0.754 175.318 174.600 -0.060 0.000 1.035 97 S CA 0.810 58.833 58.200 -0.295 0.000 1.018 97 S CB -0.736 62.405 63.200 -0.098 0.000 0.876 97 S HN 1.012 nan 8.310 nan 0.000 0.448 98 R N 0.422 120.916 120.500 -0.009 0.000 2.750 98 R HA 0.786 5.126 4.340 -0.000 0.000 0.281 98 R C -0.591 175.766 176.300 0.095 0.000 0.972 98 R CA -0.565 55.554 56.100 0.031 0.000 0.912 98 R CB 1.421 31.724 30.300 0.005 0.000 1.187 98 R HN 0.162 nan 8.270 nan 0.000 0.464 99 A N 1.671 124.563 122.820 0.119 0.000 2.561 99 A HA 0.240 4.560 4.320 -0.000 0.000 0.234 99 A C 0.680 178.351 177.584 0.145 0.000 1.055 99 A CA 0.771 52.923 52.037 0.193 0.000 0.756 99 A CB -0.360 18.759 19.000 0.198 0.000 0.986 99 A HN 1.114 nan 8.150 nan 0.000 0.505 100 S N -1.229 114.541 115.700 0.115 0.000 2.427 100 S HA -0.205 4.264 4.470 -0.000 0.000 0.253 100 S C 0.233 174.878 174.600 0.076 0.000 1.246 100 S CA 1.503 59.735 58.200 0.053 0.000 1.421 100 S CB -2.140 61.101 63.200 0.069 0.000 1.769 100 S HN 1.131 nan 8.310 nan 0.000 0.620 101 Y N 3.515 123.784 120.300 -0.051 0.000 2.282 101 Y HA 0.428 4.978 4.550 -0.000 0.000 0.335 101 Y C 0.743 176.583 175.900 -0.100 0.000 1.335 101 Y CA -0.735 57.327 58.100 -0.063 0.000 1.529 101 Y CB 0.340 38.772 38.460 -0.048 0.000 1.429 101 Y HN 0.372 nan 8.280 nan 0.000 0.563 102 E N 1.967 121.664 120.200 -0.839 0.000 2.608 102 E HA -0.060 4.290 4.350 -0.000 0.000 0.259 102 E C -1.254 175.141 176.600 -0.341 0.000 0.951 102 E CA 0.088 56.123 56.400 -0.608 0.000 0.945 102 E CB 0.135 29.375 29.700 -0.766 0.000 0.916 102 E HN 0.558 nan 8.360 nan 0.000 0.477 103 Q N 2.256 121.853 119.800 -0.338 0.000 2.245 103 Q HA 0.306 4.646 4.340 -0.000 0.000 0.256 103 Q C -1.393 174.424 176.000 -0.305 0.000 0.942 103 Q CA -0.719 54.916 55.803 -0.280 0.000 0.896 103 Q CB 1.489 29.973 28.738 -0.423 0.000 1.272 103 Q HN 0.553 nan 8.270 nan 0.000 0.442 104 Y N 1.197 121.453 120.300 -0.073 0.000 2.328 104 Y HA 0.363 4.913 4.550 -0.000 0.000 0.337 104 Y C -0.674 175.196 175.900 -0.050 0.000 0.966 104 Y CA -0.594 57.526 58.100 0.033 0.000 1.136 104 Y CB 0.870 39.388 38.460 0.096 0.000 1.170 104 Y HN 0.504 nan 8.280 nan 0.000 0.470 105 F N 1.493 121.488 119.950 0.075 0.000 2.385 105 F HA 0.547 5.074 4.527 -0.000 0.000 0.336 105 F C 1.086 176.901 175.800 0.024 0.000 1.100 105 F CA -0.562 57.452 58.000 0.024 0.000 1.116 105 F CB 1.088 40.070 39.000 -0.031 0.000 1.166 105 F HN 0.579 nan 8.300 nan 0.000 0.511 106 G N 2.307 111.186 108.800 0.131 0.000 2.651 106 G HA2 0.257 4.216 3.960 -0.000 0.000 0.260 106 G HA3 0.257 4.216 3.960 -0.000 0.000 0.260 106 G C -1.706 173.250 174.900 0.095 0.000 1.216 106 G CA -0.941 44.200 45.100 0.069 0.000 0.913 106 G HN 0.504 nan 8.290 nan 0.000 0.535 107 P HA 0.126 nan 4.420 nan 0.000 0.233 107 P C 0.912 178.276 177.300 0.107 0.000 1.167 107 P CA 1.172 64.319 63.100 0.078 0.000 0.770 107 P CB -0.009 31.716 31.700 0.043 0.000 0.837 108 G N -0.800 108.005 108.800 0.009 0.000 2.712 108 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.686 108 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.686 108 G C -0.921 173.950 174.900 -0.047 0.000 1.321 108 G CA -0.644 44.355 45.100 -0.169 0.000 0.813 108 G HN 0.203 nan 8.290 nan 0.000 0.599 109 T N 2.143 116.640 114.554 -0.094 0.000 2.881 109 T HA 0.618 4.967 4.350 -0.000 0.000 0.290 109 T C 0.139 174.926 174.700 0.144 0.000 1.000 109 T CA -0.824 61.286 62.100 0.017 0.000 0.978 109 T CB 1.360 70.265 68.868 0.062 0.000 0.997 109 T HN 0.663 nan 8.240 nan 0.000 0.443 110 R N 2.294 122.871 120.500 0.129 0.000 2.221 110 R HA 0.458 4.798 4.340 -0.000 0.000 0.327 110 R C -0.917 175.510 176.300 0.211 0.000 1.033 110 R CA -0.854 55.397 56.100 0.251 0.000 0.887 110 R CB 1.221 31.634 30.300 0.190 0.000 1.057 110 R HN 0.341 nan 8.270 nan 0.000 0.455 111 L N 2.377 123.805 121.223 0.342 0.000 2.296 111 L HA 0.376 4.716 4.340 -0.000 0.000 0.286 111 L C -0.744 176.346 176.870 0.367 0.000 1.023 111 L CA 0.169 55.203 54.840 0.322 0.000 0.812 111 L CB 2.034 44.259 42.059 0.276 0.000 1.223 111 L HN 0.474 nan 8.230 nan 0.000 0.421 112 T N 4.650 119.444 114.554 0.401 0.000 2.809 112 T HA 0.571 4.921 4.350 -0.000 0.000 0.284 112 T C -0.727 174.037 174.700 0.106 0.000 0.992 112 T CA -0.401 61.886 62.100 0.312 0.000 0.957 112 T CB 1.448 70.497 68.868 0.303 0.000 0.942 112 T HN 0.324 nan 8.240 nan 0.000 0.439 113 V N 3.167 123.118 119.914 0.062 0.000 2.398 113 V HA 0.599 4.718 4.120 -0.000 0.000 0.286 113 V C 0.583 176.692 176.094 0.025 0.000 1.026 113 V CA -0.579 61.679 62.300 -0.069 0.000 0.868 113 V CB 1.734 33.545 31.823 -0.020 0.000 0.982 113 V HN 0.924 nan 8.190 nan 0.000 0.443 114 T N 2.136 116.657 114.554 -0.056 0.000 2.952 114 T HA 0.325 4.675 4.350 -0.000 0.000 0.286 114 T C 0.839 175.585 174.700 0.075 0.000 1.024 114 T CA -0.526 61.664 62.100 0.150 0.000 1.029 114 T CB 1.537 70.624 68.868 0.365 0.000 1.094 114 T HN 0.736 nan 8.240 nan 0.000 0.515 115 E N 1.223 121.479 120.200 0.094 0.000 2.216 115 E HA 0.114 4.464 4.350 -0.000 0.000 0.192 115 E C 0.138 176.776 176.600 0.064 0.000 0.988 115 E CA 0.781 57.214 56.400 0.056 0.000 0.834 115 E CB 0.250 29.973 29.700 0.037 0.000 0.772 115 E HN 0.597 nan 8.360 nan 0.000 0.479 116 D N -0.885 119.580 120.400 0.108 0.000 2.878 116 D HA 0.094 4.734 4.640 -0.000 0.000 0.211 116 D C 0.767 177.191 176.300 0.207 0.000 1.271 116 D CA -0.260 53.810 54.000 0.116 0.000 0.845 116 D CB 1.228 42.074 40.800 0.076 0.000 1.679 116 D HN -0.146 nan 8.370 nan 0.000 0.536 117 L N 2.394 123.754 121.223 0.229 0.000 2.265 117 L HA -0.122 4.217 4.340 -0.000 0.000 0.215 117 L C 2.039 179.138 176.870 0.382 0.000 1.117 117 L CA 0.706 55.761 54.840 0.357 0.000 0.782 117 L CB -0.236 42.047 42.059 0.372 0.000 0.914 117 L HN 0.216 nan 8.230 nan 0.000 0.441 118 K N -0.008 120.525 120.400 0.221 0.000 2.519 118 K HA -0.080 4.240 4.320 -0.000 0.000 0.196 118 K C 1.217 177.902 176.600 0.141 0.000 1.041 118 K CA 0.606 56.984 56.287 0.151 0.000 0.954 118 K CB -0.468 32.044 32.500 0.020 0.000 0.774 118 K HN 0.349 nan 8.250 nan 0.000 0.480 119 N N 0.589 119.411 118.700 0.204 0.000 2.463 119 N HA -0.032 4.708 4.740 -0.000 0.000 0.181 119 N C 0.056 175.778 175.510 0.353 0.000 1.078 119 N CA 0.152 53.334 53.050 0.220 0.000 0.902 119 N CB 0.147 38.672 38.487 0.063 0.000 0.970 119 N HN -0.091 nan 8.380 nan 0.000 0.451 120 V N 1.806 121.876 119.914 0.260 0.000 2.508 120 V HA 0.194 4.314 4.120 -0.000 0.000 0.281 120 V C -0.383 175.647 176.094 -0.107 0.000 1.041 120 V CA 0.074 62.497 62.300 0.205 0.000 1.016 120 V CB -0.299 31.572 31.823 0.079 0.000 0.984 120 V HN -0.039 nan 8.190 nan 0.000 0.478 121 F N 5.929 125.967 119.950 0.146 0.000 2.574 121 F HA 0.545 5.072 4.527 -0.000 0.000 0.313 121 F C -2.274 173.324 175.800 -0.337 0.000 1.130 121 F CA -2.075 55.913 58.000 -0.020 0.000 0.936 121 F CB 2.764 41.775 39.000 0.018 0.000 1.219 121 F HN 0.321 nan 8.300 nan 0.000 0.445 122 P HA 0.250 nan 4.420 nan 0.000 0.276 122 P C -2.799 174.228 177.300 -0.456 0.000 1.261 122 P CA -1.711 60.771 63.100 -1.030 0.000 0.800 122 P CB 0.323 31.684 31.700 -0.565 0.000 1.066 123 P HA 0.235 nan 4.420 nan 0.000 0.278 123 P C -0.325 176.924 177.300 -0.086 0.000 1.238 123 P CA -0.042 62.993 63.100 -0.108 0.000 0.794 123 P CB 0.802 32.384 31.700 -0.197 0.000 0.955 124 E N 0.605 120.799 120.200 -0.009 0.000 2.343 124 E HA 0.379 4.728 4.350 -0.000 0.000 0.269 124 E C -0.593 176.001 176.600 -0.009 0.000 1.047 124 E CA -0.766 55.626 56.400 -0.014 0.000 0.874 124 E CB 1.098 30.801 29.700 0.006 0.000 1.033 124 E HN 0.195 nan 8.360 nan 0.000 0.409 125 V N 1.358 121.251 119.914 -0.036 0.000 2.638 125 V HA 0.683 4.803 4.120 -0.000 0.000 0.306 125 V C -0.633 175.424 176.094 -0.061 0.000 1.052 125 V CA -0.705 61.566 62.300 -0.049 0.000 0.885 125 V CB 1.645 33.411 31.823 -0.095 0.000 0.999 125 V HN 0.778 nan 8.190 nan 0.000 0.424 126 A N 3.921 126.706 122.820 -0.058 0.000 2.486 126 A HA 0.901 5.221 4.320 -0.000 0.000 0.300 126 A C -1.219 176.252 177.584 -0.190 0.000 1.048 126 A CA -0.563 51.367 52.037 -0.177 0.000 0.696 126 A CB 2.011 20.844 19.000 -0.279 0.000 1.278 126 A HN 0.685 nan 8.150 nan 0.000 0.405 127 V N 1.580 121.347 119.914 -0.246 0.000 2.483 127 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 127 V C -0.975 174.947 176.094 -0.287 0.000 1.035 127 V CA -0.288 61.960 62.300 -0.086 0.000 0.896 127 V CB 1.008 32.871 31.823 0.067 0.000 0.986 127 V HN 0.673 nan 8.190 nan 0.000 0.447 128 F N 1.578 121.574 119.950 0.077 0.000 2.482 128 F HA 0.504 5.030 4.527 -0.000 0.000 0.331 128 F C 0.624 176.410 175.800 -0.023 0.000 1.115 128 F CA -0.684 57.336 58.000 0.033 0.000 0.955 128 F CB 1.341 40.351 39.000 0.017 0.000 1.136 128 F HN 0.464 nan 8.300 nan 0.000 0.452 129 E N 3.313 123.574 120.200 0.103 0.000 2.349 129 E HA 0.278 4.628 4.350 -0.000 0.000 0.265 129 E C -2.298 174.160 176.600 -0.238 0.000 1.064 129 E CA -1.896 54.449 56.400 -0.091 0.000 0.886 129 E CB 0.411 30.167 29.700 0.092 0.000 1.036 129 E HN 0.258 nan 8.360 nan 0.000 0.413 130 P HA -0.080 nan 4.420 nan 0.000 0.264 130 P C -0.533 176.594 177.300 -0.288 0.000 1.183 130 P CA 0.184 62.978 63.100 -0.511 0.000 0.763 130 P CB 0.470 31.636 31.700 -0.890 0.000 0.807 131 S N 2.371 117.964 115.700 -0.178 0.000 2.564 131 S HA 0.028 4.497 4.470 -0.000 0.000 0.278 131 S C 1.403 175.955 174.600 -0.080 0.000 1.333 131 S CA -0.400 57.743 58.200 -0.095 0.000 1.048 131 S CB 0.564 63.721 63.200 -0.073 0.000 0.900 131 S HN 0.556 nan 8.310 nan 0.000 0.505 132 E N 3.794 123.977 120.200 -0.028 0.000 2.153 132 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 132 E C 1.872 178.478 176.600 0.009 0.000 0.988 132 E CA 1.536 57.939 56.400 0.005 0.000 0.811 132 E CB -1.002 28.718 29.700 0.032 0.000 0.746 132 E HN 0.823 nan 8.360 nan 0.000 0.466 133 A N 1.415 124.235 122.820 -0.001 0.000 2.015 133 A HA -0.177 4.142 4.320 -0.000 0.000 0.219 133 A C 2.104 179.694 177.584 0.011 0.000 1.163 133 A CA 1.439 53.483 52.037 0.011 0.000 0.646 133 A CB -0.490 18.505 19.000 -0.008 0.000 0.806 133 A HN 0.419 nan 8.150 nan 0.000 0.448 134 E N -0.122 120.060 120.200 -0.030 0.000 2.076 134 E HA -0.095 4.254 4.350 -0.000 0.000 0.190 134 E C 1.807 178.410 176.600 0.005 0.000 0.979 134 E CA 0.794 57.172 56.400 -0.037 0.000 0.807 134 E CB -0.173 29.473 29.700 -0.090 0.000 0.761 134 E HN 0.652 nan 8.360 nan 0.000 0.454 135 I N 1.246 121.809 120.570 -0.012 0.000 2.127 135 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 135 I C 1.683 177.832 176.117 0.053 0.000 1.075 135 I CA 1.397 62.706 61.300 0.016 0.000 1.334 135 I CB -0.227 37.788 38.000 0.024 0.000 1.040 135 I HN 0.082 nan 8.210 nan 0.000 0.405 136 S N -1.263 114.473 115.700 0.061 0.000 3.324 136 S HA 0.141 4.611 4.470 -0.000 0.000 0.229 136 S C 0.337 174.995 174.600 0.097 0.000 1.417 136 S CA -0.302 57.935 58.200 0.062 0.000 1.211 136 S CB -0.212 63.018 63.200 0.049 0.000 1.157 136 S HN 0.521 nan 8.310 nan 0.000 0.491 137 H N 0.681 119.749 119.070 -0.003 0.000 1.719 137 H HA 0.104 4.659 4.556 -0.001 0.000 0.154 137 H C 1.768 177.092 175.328 -0.006 0.000 1.014 137 H CA 0.914 56.958 56.048 -0.007 0.000 1.028 137 H CB 0.260 30.014 29.762 -0.014 0.000 0.866 137 H HN 0.482 nan 8.280 nan 0.000 0.314 138 T N -1.743 112.912 114.554 0.168 0.000 3.001 138 T HA 0.088 4.438 4.350 -0.000 0.000 0.251 138 T C 0.790 175.519 174.700 0.049 0.000 1.040 138 T CA 0.598 62.758 62.100 0.100 0.000 0.985 138 T CB 0.363 69.284 68.868 0.090 0.000 1.011 138 T HN 0.328 nan 8.240 nan 0.000 0.509 139 Q N 1.046 120.875 119.800 0.048 0.000 2.453 139 Q HA -0.180 4.160 4.340 -0.000 0.000 0.294 139 Q C -0.991 175.034 176.000 0.042 0.000 1.295 139 Q CA 0.918 56.749 55.803 0.047 0.000 0.853 139 Q CB -1.962 26.803 28.738 0.044 0.000 1.193 139 Q HN 0.715 nan 8.270 nan 0.000 0.461 140 K N -0.650 119.763 120.400 0.022 0.000 2.523 140 K HA 0.847 5.167 4.320 -0.000 0.000 0.257 140 K C -1.480 175.086 176.600 -0.057 0.000 0.932 140 K CA -0.266 56.017 56.287 -0.007 0.000 0.812 140 K CB 1.979 34.469 32.500 -0.016 0.000 1.326 140 K HN 0.167 nan 8.250 nan 0.000 0.433 141 A N 1.603 124.363 122.820 -0.101 0.000 2.353 141 A HA 0.559 4.879 4.320 -0.000 0.000 0.299 141 A C -0.876 176.543 177.584 -0.274 0.000 1.089 141 A CA -0.655 51.242 52.037 -0.234 0.000 0.736 141 A CB 1.088 19.878 19.000 -0.351 0.000 1.195 141 A HN 0.529 nan 8.150 nan 0.000 0.447 142 T N 3.070 117.456 114.554 -0.280 0.000 2.758 142 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 142 T C -0.400 174.129 174.700 -0.285 0.000 0.981 142 T CA -0.215 61.733 62.100 -0.253 0.000 0.965 142 T CB 0.524 69.290 68.868 -0.169 0.000 0.927 142 T HN 0.362 nan 8.240 nan 0.000 0.448 143 L N 3.456 124.495 121.223 -0.307 0.000 2.289 143 L HA 0.545 4.885 4.340 -0.000 0.000 0.285 143 L C -0.068 176.807 176.870 0.009 0.000 1.049 143 L CA -0.612 54.111 54.840 -0.195 0.000 0.804 143 L CB 1.330 43.226 42.059 -0.271 0.000 1.195 143 L HN 0.390 nan 8.230 nan 0.000 0.428 144 V N 1.994 122.018 119.914 0.183 0.000 2.435 144 V HA 0.333 4.452 4.120 -0.000 0.000 0.290 144 V C -0.349 176.032 176.094 0.478 0.000 1.030 144 V CA -0.613 61.862 62.300 0.292 0.000 0.881 144 V CB 1.728 33.628 31.823 0.127 0.000 0.983 144 V HN 0.901 nan 8.190 nan 0.000 0.445 145 c N 7.213 126.096 118.600 0.471 0.000 2.303 145 c HA 0.631 5.201 4.570 -0.000 0.000 0.326 145 c C -0.312 173.895 174.090 0.195 0.000 1.285 145 c CA -0.624 55.848 56.329 0.238 0.000 1.675 145 c CB -0.582 41.827 42.510 -0.168 0.000 2.289 145 c HN 0.835 nan 8.230 nan 0.000 0.512 146 L N 6.089 127.455 121.223 0.237 0.000 2.305 146 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 146 L C 0.369 177.318 176.870 0.132 0.000 1.013 146 L CA -0.193 54.770 54.840 0.204 0.000 0.819 146 L CB 1.357 43.595 42.059 0.299 0.000 1.227 146 L HN 0.838 nan 8.230 nan 0.000 0.417 147 A N 2.649 125.543 122.820 0.124 0.000 2.258 147 A HA 0.725 5.045 4.320 -0.000 0.000 0.316 147 A C 0.029 177.796 177.584 0.305 0.000 1.279 147 A CA -0.394 51.720 52.037 0.127 0.000 0.876 147 A CB 0.859 19.852 19.000 -0.012 0.000 1.170 147 A HN 0.687 nan 8.150 nan 0.000 0.520 148 T N -1.010 113.696 114.554 0.254 0.000 2.906 148 T HA 0.652 5.002 4.350 -0.000 0.000 0.295 148 T C 0.660 175.464 174.700 0.173 0.000 1.061 148 T CA 0.052 62.274 62.100 0.203 0.000 1.000 148 T CB 1.455 70.382 68.868 0.099 0.000 1.103 148 T HN 2.336 nan 8.240 nan 0.000 0.486 149 G N 1.495 110.310 108.800 0.025 0.000 2.147 149 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 149 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 149 G C -0.184 174.718 174.900 0.003 0.000 1.005 149 G CA 0.209 45.266 45.100 -0.071 0.000 0.713 149 G HN 1.427 nan 8.290 nan 0.000 0.515 150 F N -0.703 119.260 119.950 0.022 0.000 2.404 150 F HA 0.826 5.353 4.527 -0.000 0.000 0.339 150 F C -0.323 175.647 175.800 0.283 0.000 1.105 150 F CA -2.666 55.356 58.000 0.038 0.000 1.087 150 F CB 1.100 40.044 39.000 -0.093 0.000 1.143 150 F HN 0.165 nan 8.300 nan 0.000 0.491 151 Y N 5.255 125.733 120.300 0.297 0.000 2.441 151 Y HA 0.526 5.076 4.550 -0.000 0.000 0.334 151 Y C -2.847 173.234 175.900 0.302 0.000 1.061 151 Y CA -2.612 55.676 58.100 0.313 0.000 1.032 151 Y CB 2.442 41.049 38.460 0.245 0.000 1.266 151 Y HN 0.551 nan 8.280 nan 0.000 0.441 152 P HA 0.049 nan 4.420 nan 0.000 0.275 152 P C -0.558 176.621 177.300 -0.201 0.000 1.266 152 P CA -0.015 62.524 63.100 -0.935 0.000 0.793 152 P CB 0.962 32.006 31.700 -1.093 0.000 1.074 153 D N -0.807 119.413 120.400 -0.301 0.000 2.982 153 D HA -0.009 4.631 4.640 -0.000 0.000 0.238 153 D C -0.499 175.864 176.300 0.104 0.000 1.168 153 D CA 0.102 54.031 54.000 -0.118 0.000 0.947 153 D CB -1.562 38.827 40.800 -0.684 0.000 1.147 153 D HN 0.312 nan 8.370 nan 0.000 0.450 154 H N -0.151 118.919 119.070 0.000 0.000 2.530 154 H HA 0.409 4.965 4.556 -0.000 0.000 0.246 154 H C -0.468 174.612 175.328 -0.413 0.000 1.346 154 H CA -1.052 54.762 56.048 -0.390 0.000 1.424 154 H CB 0.664 30.134 29.762 -0.486 0.000 1.445 154 H HN 0.048 nan 8.280 nan 0.000 0.511 155 V N -0.273 119.522 119.914 -0.199 0.000 3.114 155 V HA 0.599 4.719 4.120 -0.000 0.000 0.308 155 V C -0.901 175.179 176.094 -0.023 0.000 1.168 155 V CA -1.104 61.107 62.300 -0.147 0.000 1.015 155 V CB 2.906 34.504 31.823 -0.374 0.000 1.050 155 V HN 0.524 nan 8.190 nan 0.000 0.433 156 E N 2.040 122.240 120.200 0.001 0.000 2.260 156 E HA 0.610 4.960 4.350 -0.000 0.000 0.266 156 E C -1.352 175.247 176.600 -0.003 0.000 0.887 156 E CA -0.496 55.941 56.400 0.060 0.000 0.777 156 E CB 2.839 32.636 29.700 0.163 0.000 1.205 156 E HN 0.785 nan 8.360 nan 0.000 0.414 157 L N 2.508 123.723 121.223 -0.014 0.000 2.325 157 L HA 0.637 4.977 4.340 -0.000 0.000 0.279 157 L C -0.739 176.119 176.870 -0.021 0.000 1.054 157 L CA -0.090 54.710 54.840 -0.067 0.000 0.804 157 L CB 1.037 43.039 42.059 -0.095 0.000 1.200 157 L HN 0.751 nan 8.230 nan 0.000 0.436 158 S N 1.650 117.315 115.700 -0.058 0.000 2.550 158 S HA 0.545 5.015 4.470 -0.000 0.000 0.270 158 S C -1.686 172.893 174.600 -0.036 0.000 1.145 158 S CA -0.872 57.339 58.200 0.018 0.000 0.852 158 S CB 0.819 64.121 63.200 0.170 0.000 1.119 158 S HN 0.559 nan 8.310 nan 0.000 0.465 159 W N 0.768 122.044 121.300 -0.040 0.000 2.520 159 W HA 0.691 5.351 4.660 -0.001 0.000 0.323 159 W C -1.441 174.948 176.519 -0.216 0.000 1.062 159 W CA -0.253 57.089 57.345 -0.005 0.000 1.215 159 W CB 1.543 30.988 29.460 -0.026 0.000 1.340 159 W HN 0.692 nan 8.180 nan 0.000 0.516 160 W N 3.626 125.048 121.300 0.204 0.000 2.543 160 W HA 0.539 5.198 4.660 -0.001 0.000 0.318 160 W C -1.249 175.275 176.519 0.009 0.000 1.002 160 W CA -0.814 56.565 57.345 0.056 0.000 1.302 160 W CB 1.052 30.512 29.460 -0.000 0.000 1.299 160 W HN -0.158 nan 8.180 nan 0.000 0.424 161 V N 4.635 124.609 119.914 0.100 0.000 2.370 161 V HA 0.261 4.380 4.120 -0.000 0.000 0.279 161 V C 0.375 176.475 176.094 0.009 0.000 1.029 161 V CA -0.918 61.344 62.300 -0.063 0.000 0.870 161 V CB 1.190 32.912 31.823 -0.169 0.000 0.984 161 V HN 0.679 nan 8.190 nan 0.000 0.451 162 N N 3.866 122.574 118.700 0.014 0.000 2.740 162 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 162 N C 1.012 176.607 175.510 0.143 0.000 1.062 162 N CA 1.250 54.354 53.050 0.090 0.000 0.704 162 N CB -0.937 37.585 38.487 0.057 0.000 0.968 162 N HN 1.564 nan 8.380 nan 0.000 0.547 163 G N -0.383 108.549 108.800 0.220 0.000 2.246 163 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.273 163 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.273 163 G C -0.147 174.966 174.900 0.354 0.000 1.055 163 G CA 0.996 46.246 45.100 0.249 0.000 0.851 163 G HN 0.676 nan 8.290 nan 0.000 0.500 164 K N -0.335 120.295 120.400 0.384 0.000 2.571 164 K HA 0.323 4.643 4.320 -0.000 0.000 0.252 164 K C -0.489 176.008 176.600 -0.173 0.000 0.956 164 K CA -0.738 55.645 56.287 0.160 0.000 0.822 164 K CB 1.305 33.842 32.500 0.062 0.000 1.286 164 K HN 0.180 nan 8.250 nan 0.000 0.439 165 E N 2.918 122.711 120.200 -0.678 0.000 2.360 165 E HA 0.180 4.530 4.350 -0.000 0.000 0.269 165 E C -0.496 175.708 176.600 -0.660 0.000 1.022 165 E CA -0.432 55.328 56.400 -1.066 0.000 0.887 165 E CB 0.996 29.826 29.700 -1.450 0.000 0.990 165 E HN 0.398 nan 8.360 nan 0.000 0.426 166 V N 1.705 121.266 119.914 -0.588 0.000 3.019 166 V HA 0.459 4.579 4.120 -0.000 0.000 0.317 166 V C -0.325 175.429 176.094 -0.566 0.000 1.094 166 V CA -0.301 61.726 62.300 -0.456 0.000 1.000 166 V CB 1.746 33.427 31.823 -0.237 0.000 1.060 166 V HN 0.897 nan 8.190 nan 0.000 0.443 167 H N 0.455 119.475 119.070 -0.084 0.000 3.734 167 H HA 0.300 4.856 4.556 -0.000 0.000 0.253 167 H C 1.031 176.325 175.328 -0.056 0.000 1.072 167 H CA 0.573 56.589 56.048 -0.053 0.000 1.147 167 H CB 0.770 30.500 29.762 -0.052 0.000 1.495 167 H HN 0.853 nan 8.280 nan 0.000 0.588 168 S N 0.144 115.857 115.700 0.022 0.000 2.554 168 S HA 0.455 4.925 4.470 -0.000 0.000 0.278 168 S C 1.372 175.926 174.600 -0.078 0.000 1.242 168 S CA 0.190 58.375 58.200 -0.024 0.000 1.051 168 S CB 1.457 64.636 63.200 -0.035 0.000 0.986 168 S HN 0.658 nan 8.310 nan 0.000 0.502 169 G N 1.114 109.869 108.800 -0.076 0.000 2.159 169 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.256 169 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.256 169 G C -0.079 174.737 174.900 -0.141 0.000 0.977 169 G CA 0.058 45.090 45.100 -0.114 0.000 0.652 169 G HN 1.199 nan 8.290 nan 0.000 0.531 170 V N 0.578 120.441 119.914 -0.084 0.000 2.435 170 V HA 0.783 4.902 4.120 -0.000 0.000 0.290 170 V C 0.224 176.337 176.094 0.032 0.000 1.030 170 V CA 0.048 62.323 62.300 -0.041 0.000 0.881 170 V CB 1.826 33.685 31.823 0.061 0.000 0.983 170 V HN 0.419 nan 8.190 nan 0.000 0.445 171 S N 2.915 118.650 115.700 0.058 0.000 2.614 171 S HA 0.650 5.120 4.470 -0.000 0.000 0.288 171 S C -0.429 174.243 174.600 0.120 0.000 1.137 171 S CA -0.420 57.823 58.200 0.072 0.000 0.992 171 S CB 1.454 64.674 63.200 0.032 0.000 1.026 171 S HN 0.811 nan 8.310 nan 0.000 0.486 172 T N 3.511 118.135 114.554 0.116 0.000 2.823 172 T HA 0.364 4.714 4.350 -0.000 0.000 0.279 172 T C -0.886 173.862 174.700 0.080 0.000 0.998 172 T CA -0.835 61.336 62.100 0.118 0.000 0.994 172 T CB 0.884 69.824 68.868 0.120 0.000 0.960 172 T HN 0.520 nan 8.240 nan 0.000 0.448 173 D N 4.350 124.797 120.400 0.079 0.000 2.533 173 D HA 0.029 4.669 4.640 -0.000 0.000 0.236 173 D C -1.022 175.311 176.300 0.055 0.000 1.137 173 D CA -1.111 52.928 54.000 0.064 0.000 0.867 173 D CB 0.986 41.830 40.800 0.074 0.000 1.170 173 D HN 0.303 nan 8.370 nan 0.000 0.474 174 P HA -0.060 nan 4.420 nan 0.000 0.227 174 P C 0.058 177.373 177.300 0.024 0.000 1.161 174 P CA 0.738 63.852 63.100 0.023 0.000 0.788 174 P CB 0.709 32.413 31.700 0.006 0.000 0.822 175 Q N 0.383 120.205 119.800 0.037 0.000 2.356 175 Q HA 0.429 4.769 4.340 -0.000 0.000 0.270 175 Q C -2.442 173.604 176.000 0.076 0.000 1.058 175 Q CA -2.091 53.739 55.803 0.045 0.000 0.802 175 Q CB 2.302 31.063 28.738 0.039 0.000 1.303 175 Q HN 0.034 nan 8.270 nan 0.000 0.444 176 P HA 0.163 nan 4.420 nan 0.000 0.275 176 P C -0.986 176.418 177.300 0.173 0.000 1.266 176 P CA -0.324 62.865 63.100 0.149 0.000 0.793 176 P CB 0.865 32.630 31.700 0.109 0.000 1.074 177 L N 0.403 121.729 121.223 0.173 0.000 2.307 177 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 177 L C 0.932 177.850 176.870 0.079 0.000 1.023 177 L CA -0.623 54.285 54.840 0.113 0.000 0.810 177 L CB 1.164 43.252 42.059 0.048 0.000 1.231 177 L HN 0.217 nan 8.230 nan 0.000 0.423 178 K N 2.874 123.278 120.400 0.007 0.000 2.278 178 K HA 0.055 4.375 4.320 -0.000 0.000 0.289 178 K C 0.626 177.123 176.600 -0.171 0.000 1.080 178 K CA -0.018 56.152 56.287 -0.194 0.000 0.934 178 K CB 0.627 33.044 32.500 -0.139 0.000 1.093 178 K HN 0.594 nan 8.250 nan 0.000 0.459 179 E N 2.107 122.174 120.200 -0.222 0.000 2.070 179 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 179 E C -0.071 176.447 176.600 -0.138 0.000 1.004 179 E CA 1.263 57.567 56.400 -0.160 0.000 0.805 179 E CB 0.182 29.775 29.700 -0.178 0.000 0.744 179 E HN 0.532 nan 8.360 nan 0.000 0.451 180 Q N 0.130 119.832 119.800 -0.164 0.000 2.644 180 Q HA 0.155 4.495 4.340 -0.000 0.000 0.245 180 Q C -2.200 173.733 176.000 -0.112 0.000 1.064 180 Q CA -1.538 54.191 55.803 -0.124 0.000 0.860 180 Q CB 1.374 30.038 28.738 -0.122 0.000 1.145 180 Q HN 0.059 nan 8.270 nan 0.000 0.515 181 P HA -0.206 nan 4.420 nan 0.000 0.220 181 P C 1.022 178.294 177.300 -0.047 0.000 1.144 181 P CA 1.216 64.278 63.100 -0.063 0.000 0.800 181 P CB 0.316 31.992 31.700 -0.040 0.000 0.772 182 A N -1.502 121.290 122.820 -0.047 0.000 2.067 182 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 182 A C 1.029 178.590 177.584 -0.039 0.000 1.156 182 A CA 0.311 52.327 52.037 -0.035 0.000 0.683 182 A CB -0.938 18.043 19.000 -0.032 0.000 0.808 182 A HN 0.189 nan 8.150 nan 0.000 0.455 183 L N 0.155 121.343 121.223 -0.058 0.000 2.276 183 L HA 0.329 4.668 4.340 -0.000 0.000 0.286 183 L C 1.008 177.841 176.870 -0.062 0.000 1.061 183 L CA -0.162 54.639 54.840 -0.065 0.000 0.807 183 L CB 0.667 42.671 42.059 -0.091 0.000 1.177 183 L HN 0.328 nan 8.230 nan 0.000 0.429 184 N N 1.808 120.484 118.700 -0.039 0.000 2.036 184 N HA -0.180 4.560 4.740 -0.000 0.000 0.195 184 N C -0.090 175.411 175.510 -0.015 0.000 1.037 184 N CA 1.930 54.973 53.050 -0.012 0.000 0.855 184 N CB 0.145 38.636 38.487 0.005 0.000 1.033 184 N HN 0.681 nan 8.380 nan 0.000 0.423 185 D N -0.154 120.186 120.400 -0.100 0.000 3.133 185 D HA 0.067 4.706 4.640 -0.000 0.000 0.288 185 D C -0.546 175.526 176.300 -0.379 0.000 1.346 185 D CA -0.037 53.811 54.000 -0.253 0.000 0.934 185 D CB 0.086 40.574 40.800 -0.519 0.000 1.042 185 D HN 0.184 nan 8.370 nan 0.000 0.506 186 S N 0.647 116.206 115.700 -0.234 0.000 2.558 186 S HA 0.083 4.553 4.470 -0.000 0.000 0.288 186 S C 0.747 175.120 174.600 -0.379 0.000 1.318 186 S CA -0.332 57.688 58.200 -0.300 0.000 1.056 186 S CB 0.947 63.963 63.200 -0.306 0.000 0.853 186 S HN 0.182 nan 8.310 nan 0.000 0.505 187 R N 1.698 122.008 120.500 -0.317 0.000 2.774 187 R HA 0.310 4.650 4.340 -0.000 0.000 0.269 187 R C -0.904 175.057 176.300 -0.564 0.000 1.068 187 R CA 0.155 56.090 56.100 -0.275 0.000 1.180 187 R CB 0.296 30.462 30.300 -0.224 0.000 1.077 187 R HN 0.670 nan 8.270 nan 0.000 0.513 188 Y N -1.146 118.874 120.300 -0.466 0.000 2.524 188 Y HA 0.369 4.919 4.550 -0.000 0.000 0.344 188 Y C 0.140 175.631 175.900 -0.682 0.000 1.012 188 Y CA -0.672 57.057 58.100 -0.617 0.000 1.068 188 Y CB 2.399 40.379 38.460 -0.801 0.000 1.249 188 Y HN 0.441 nan 8.280 nan 0.000 0.468 189 S N 1.845 117.472 115.700 -0.121 0.000 2.568 189 S HA 0.774 5.243 4.470 -0.000 0.000 0.302 189 S C -1.767 172.966 174.600 0.221 0.000 1.082 189 S CA -0.612 57.631 58.200 0.072 0.000 1.009 189 S CB 1.667 64.894 63.200 0.045 0.000 1.069 189 S HN 0.496 nan 8.310 nan 0.000 0.500 190 L N 2.344 123.754 121.223 0.311 0.000 2.482 190 L HA 0.712 5.052 4.340 -0.000 0.000 0.263 190 L C -0.760 176.209 176.870 0.164 0.000 0.957 190 L CA -0.079 54.909 54.840 0.247 0.000 0.836 190 L CB 2.139 44.388 42.059 0.316 0.000 1.324 190 L HN 0.713 nan 8.230 nan 0.000 0.406 191 S N 2.393 118.168 115.700 0.125 0.000 2.532 191 S HA 0.926 5.395 4.470 -0.000 0.000 0.301 191 S C -0.696 173.981 174.600 0.129 0.000 1.083 191 S CA -0.438 57.830 58.200 0.112 0.000 1.025 191 S CB 1.829 65.075 63.200 0.076 0.000 1.056 191 S HN 0.858 nan 8.310 nan 0.000 0.494 192 S N 0.895 116.702 115.700 0.178 0.000 2.541 192 S HA 0.706 5.176 4.470 -0.000 0.000 0.271 192 S C -1.455 173.359 174.600 0.358 0.000 1.133 192 S CA -0.853 57.511 58.200 0.272 0.000 0.876 192 S CB 1.270 64.662 63.200 0.320 0.000 1.105 192 S HN 0.838 nan 8.310 nan 0.000 0.470 193 R N 1.432 122.101 120.500 0.282 0.000 2.621 193 R HA 0.690 5.030 4.340 -0.000 0.000 0.292 193 R C -1.617 174.602 176.300 -0.136 0.000 0.969 193 R CA -0.709 55.450 56.100 0.098 0.000 0.887 193 R CB 1.875 32.185 30.300 0.017 0.000 1.180 193 R HN 0.459 nan 8.270 nan 0.000 0.450 194 L N 2.304 123.273 121.223 -0.425 0.000 2.372 194 L HA 0.500 4.840 4.340 -0.000 0.000 0.273 194 L C -0.993 175.633 176.870 -0.406 0.000 0.989 194 L CA -0.321 54.113 54.840 -0.676 0.000 0.841 194 L CB 1.365 42.544 42.059 -1.468 0.000 1.225 194 L HN 0.525 nan 8.230 nan 0.000 0.414 195 R N 4.103 124.441 120.500 -0.270 0.000 2.265 195 R HA 0.784 5.124 4.340 -0.000 0.000 0.319 195 R C -0.857 175.355 176.300 -0.147 0.000 1.006 195 R CA -0.424 55.564 56.100 -0.186 0.000 0.880 195 R CB 1.248 31.469 30.300 -0.131 0.000 1.077 195 R HN 0.639 nan 8.270 nan 0.000 0.454 196 V N 0.613 120.465 119.914 -0.103 0.000 3.155 196 V HA 0.671 4.791 4.120 -0.000 0.000 0.313 196 V C -0.306 175.801 176.094 0.020 0.000 1.162 196 V CA -0.909 61.374 62.300 -0.028 0.000 1.048 196 V CB 1.862 33.750 31.823 0.108 0.000 1.092 196 V HN 0.851 nan 8.190 nan 0.000 0.447 197 S N 1.035 116.779 115.700 0.074 0.000 2.584 197 S HA 0.654 5.124 4.470 -0.000 0.000 0.273 197 S C 1.239 175.963 174.600 0.207 0.000 1.311 197 S CA 0.047 58.316 58.200 0.115 0.000 1.034 197 S CB 1.243 64.512 63.200 0.115 0.000 0.939 197 S HN 1.971 nan 8.310 nan 0.000 0.513 198 A N 2.598 125.517 122.820 0.166 0.000 1.940 198 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 198 A C 2.325 180.067 177.584 0.263 0.000 1.176 198 A CA 2.105 54.266 52.037 0.207 0.000 0.631 198 A CB -1.959 17.124 19.000 0.138 0.000 0.814 198 A HN 1.141 nan 8.150 nan 0.000 0.446 199 T N -3.339 111.343 114.554 0.215 0.000 2.833 199 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 199 T C 1.646 176.472 174.700 0.210 0.000 1.054 199 T CA 1.363 63.572 62.100 0.181 0.000 1.135 199 T CB -0.441 68.512 68.868 0.141 0.000 0.869 199 T HN 0.324 nan 8.240 nan 0.000 0.466 200 F N 0.263 120.313 119.950 0.165 0.000 2.234 200 F HA 0.187 4.714 4.527 -0.001 0.000 0.296 200 F C 2.248 178.229 175.800 0.301 0.000 1.089 200 F CA 0.393 58.508 58.000 0.190 0.000 1.343 200 F CB -0.098 39.011 39.000 0.182 0.000 1.040 200 F HN 0.228 nan 8.300 nan 0.000 0.498 201 W N 1.489 123.004 121.300 0.358 0.000 2.418 201 W HA -0.068 4.592 4.660 -0.000 0.000 0.292 201 W C 0.098 176.721 176.519 0.173 0.000 1.213 201 W CA 0.821 58.331 57.345 0.275 0.000 1.283 201 W CB -0.481 29.050 29.460 0.118 0.000 1.119 201 W HN -0.019 nan 8.180 nan 0.000 0.542 202 Q N 2.126 122.002 119.800 0.126 0.000 2.678 202 Q HA 0.101 4.441 4.340 -0.000 0.000 0.222 202 Q C -0.721 175.248 176.000 -0.051 0.000 1.281 202 Q CA 0.203 55.995 55.803 -0.018 0.000 0.994 202 Q CB -0.235 28.565 28.738 0.104 0.000 1.452 202 Q HN 0.025 nan 8.270 nan 0.000 0.570 203 N N 2.075 120.698 118.700 -0.127 0.000 3.127 203 N HA 0.079 4.819 4.740 -0.000 0.000 0.239 203 N C -2.688 172.756 175.510 -0.109 0.000 1.200 203 N CA -1.098 51.879 53.050 -0.122 0.000 0.924 203 N CB 1.507 39.882 38.487 -0.187 0.000 1.583 203 N HN 0.025 nan 8.380 nan 0.000 0.645 204 P HA -0.021 nan 4.420 nan 0.000 0.221 204 P C 0.991 178.310 177.300 0.031 0.000 1.145 204 P CA 0.868 63.940 63.100 -0.048 0.000 0.795 204 P CB 0.339 31.998 31.700 -0.070 0.000 0.775 205 R N -1.321 119.182 120.500 0.004 0.000 2.307 205 R HA 0.104 4.444 4.340 -0.000 0.000 0.199 205 R C 0.126 176.481 176.300 0.092 0.000 1.000 205 R CA 0.301 56.429 56.100 0.047 0.000 1.023 205 R CB -1.046 29.241 30.300 -0.021 0.000 0.908 205 R HN 0.282 nan 8.270 nan 0.000 0.473 206 N N 1.660 120.393 118.700 0.056 0.000 2.422 206 N HA 0.009 4.749 4.740 -0.000 0.000 0.264 206 N C -0.694 174.847 175.510 0.051 0.000 1.063 206 N CA 0.177 53.217 53.050 -0.017 0.000 0.959 206 N CB 0.719 39.141 38.487 -0.109 0.000 1.087 206 N HN 0.158 nan 8.380 nan 0.000 0.483 207 H N 2.985 121.884 119.070 -0.285 0.000 2.539 207 H HA 0.323 4.879 4.556 -0.000 0.000 0.332 207 H C -1.091 173.997 175.328 -0.401 0.000 1.031 207 H CA -0.577 55.213 56.048 -0.431 0.000 1.206 207 H CB 0.542 30.061 29.762 -0.405 0.000 1.446 207 H HN 0.348 nan 8.280 nan 0.000 0.496 208 F N 4.477 124.151 119.950 -0.459 0.000 2.449 208 F HA 0.410 4.937 4.527 0.000 0.000 0.342 208 F C 0.364 175.997 175.800 -0.278 0.000 1.127 208 F CA -0.831 57.066 58.000 -0.171 0.000 0.975 208 F CB 1.607 40.679 39.000 0.119 0.000 1.146 208 F HN 0.333 nan 8.300 nan 0.000 0.444 209 R N 2.331 122.855 120.500 0.040 0.000 2.670 209 R HA 0.700 5.040 4.340 -0.000 0.000 0.289 209 R C -1.684 174.690 176.300 0.123 0.000 0.965 209 R CA -0.557 55.541 56.100 -0.002 0.000 0.899 209 R CB 1.754 31.984 30.300 -0.117 0.000 1.173 209 R HN 0.855 nan 8.270 nan 0.000 0.456 210 c N 4.076 122.608 118.600 -0.112 0.000 2.298 210 c HA 0.431 5.001 4.570 -0.000 0.000 0.323 210 c C -0.604 173.334 174.090 -0.254 0.000 1.284 210 c CA -0.271 55.801 56.329 -0.428 0.000 1.577 210 c CB 0.901 42.987 42.510 -0.707 0.000 2.249 210 c HN 0.861 nan 8.230 nan 0.000 0.497 211 Q N 4.374 124.073 119.800 -0.169 0.000 2.333 211 Q HA 0.684 5.024 4.340 -0.000 0.000 0.267 211 Q C -1.580 174.348 176.000 -0.120 0.000 1.012 211 Q CA -0.439 55.294 55.803 -0.116 0.000 0.824 211 Q CB 1.918 30.620 28.738 -0.060 0.000 1.290 211 Q HN 0.699 nan 8.270 nan 0.000 0.449 212 V N 3.926 123.756 119.914 -0.141 0.000 2.376 212 V HA 0.191 4.311 4.120 -0.000 0.000 0.287 212 V C -0.520 175.493 176.094 -0.135 0.000 1.015 212 V CA -0.804 61.406 62.300 -0.150 0.000 0.834 212 V CB 1.368 33.068 31.823 -0.206 0.000 1.001 212 V HN 0.747 nan 8.190 nan 0.000 0.428 213 Q N 4.044 123.772 119.800 -0.121 0.000 2.307 213 Q HA 0.392 4.731 4.340 -0.000 0.000 0.259 213 Q C -1.167 174.685 176.000 -0.246 0.000 0.998 213 Q CA 0.042 55.725 55.803 -0.199 0.000 0.923 213 Q CB 0.778 29.401 28.738 -0.191 0.000 1.196 213 Q HN 0.599 nan 8.270 nan 0.000 0.416 214 F N 4.730 124.418 119.950 -0.438 0.000 2.421 214 F HA 0.468 4.995 4.527 -0.000 0.000 0.337 214 F C -1.562 173.926 175.800 -0.520 0.000 1.105 214 F CA -0.930 56.834 58.000 -0.393 0.000 1.049 214 F CB 0.800 39.640 39.000 -0.266 0.000 1.139 214 F HN 0.523 nan 8.300 nan 0.000 0.479 215 Y N 4.909 124.664 120.300 -0.908 0.000 2.356 215 Y HA 0.571 5.121 4.550 -0.000 0.000 0.334 215 Y C 0.571 175.739 175.900 -1.221 0.000 0.958 215 Y CA -0.159 57.479 58.100 -0.771 0.000 1.196 215 Y CB 1.521 39.720 38.460 -0.436 0.000 1.137 215 Y HN 0.760 nan 8.280 nan 0.000 0.485 216 G N 2.373 110.650 108.800 -0.872 0.000 2.890 216 G HA2 0.384 4.343 3.960 -0.000 0.000 0.199 216 G HA3 0.384 4.343 3.960 -0.000 0.000 0.199 216 G C -0.759 173.968 174.900 -0.289 0.000 1.729 216 G CA -0.590 44.067 45.100 -0.739 0.000 0.767 216 G HN 0.357 nan 8.290 nan 0.000 0.804 217 L N 1.434 122.554 121.223 -0.171 0.000 2.343 217 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 217 L C 0.643 177.499 176.870 -0.023 0.000 1.056 217 L CA -0.449 54.358 54.840 -0.055 0.000 0.804 217 L CB 1.813 43.816 42.059 -0.093 0.000 1.203 217 L HN 0.480 nan 8.230 nan 0.000 0.440 218 S N 0.556 116.279 115.700 0.037 0.000 2.690 218 S HA 0.231 4.701 4.470 -0.000 0.000 0.285 218 S C 0.599 175.218 174.600 0.031 0.000 1.135 218 S CA -0.426 57.796 58.200 0.037 0.000 1.020 218 S CB 1.030 64.268 63.200 0.063 0.000 1.159 218 S HN 0.642 nan 8.310 nan 0.000 0.534 219 E N 1.047 121.266 120.200 0.032 0.000 2.481 219 E HA 0.044 4.394 4.350 -0.000 0.000 0.198 219 E C 1.203 177.830 176.600 0.045 0.000 1.027 219 E CA -0.038 56.382 56.400 0.033 0.000 0.900 219 E CB -0.381 29.332 29.700 0.023 0.000 0.993 219 E HN 0.622 nan 8.360 nan 0.000 0.482 220 N N 2.024 120.754 118.700 0.049 0.000 2.061 220 N HA -0.143 4.597 4.740 -0.000 0.000 0.193 220 N C 0.016 175.568 175.510 0.070 0.000 1.030 220 N CA 1.015 54.097 53.050 0.053 0.000 0.856 220 N CB -0.015 38.504 38.487 0.053 0.000 1.023 220 N HN -0.019 nan 8.380 nan 0.000 0.424 221 D N 1.845 122.299 120.400 0.089 0.000 2.383 221 D HA 0.022 4.662 4.640 -0.000 0.000 0.252 221 D C -0.172 176.215 176.300 0.146 0.000 1.166 221 D CA 0.305 54.382 54.000 0.127 0.000 0.879 221 D CB 0.612 41.505 40.800 0.155 0.000 1.164 221 D HN 0.309 nan 8.370 nan 0.000 0.462 222 E N 1.457 121.749 120.200 0.153 0.000 2.301 222 E HA 0.182 4.532 4.350 -0.000 0.000 0.275 222 E C -0.330 176.437 176.600 0.279 0.000 1.030 222 E CA -0.369 56.132 56.400 0.167 0.000 0.852 222 E CB 1.980 31.741 29.700 0.101 0.000 1.060 222 E HN 0.491 nan 8.360 nan 0.000 0.401 223 W N 1.934 123.244 121.300 0.016 0.000 2.606 223 W HA 0.181 4.840 4.660 -0.001 0.000 0.332 223 W C 0.359 176.882 176.519 0.006 0.000 1.052 223 W CA -0.451 56.900 57.345 0.010 0.000 1.223 223 W CB 2.131 31.595 29.460 0.006 0.000 1.383 223 W HN 0.404 nan 8.180 nan 0.000 0.524 224 T N 2.573 116.803 114.554 -0.541 0.000 2.971 224 T HA 0.058 4.408 4.350 -0.000 0.000 0.252 224 T C 0.598 175.027 174.700 -0.452 0.000 1.022 224 T CA 0.447 62.311 62.100 -0.393 0.000 0.980 224 T CB 0.131 68.806 68.868 -0.322 0.000 1.044 224 T HN 0.392 nan 8.240 nan 0.000 0.501 225 Q N 1.141 120.429 119.800 -0.853 0.000 2.249 225 Q HA 0.220 4.560 4.340 -0.000 0.000 0.226 225 Q C 0.321 176.259 176.000 -0.103 0.000 0.983 225 Q CA -0.342 55.168 55.803 -0.489 0.000 0.930 225 Q CB 0.747 29.124 28.738 -0.601 0.000 1.193 225 Q HN 0.146 nan 8.270 nan 0.000 0.508 226 D N 0.349 120.739 120.400 -0.017 0.000 2.183 226 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 226 D C 0.622 177.000 176.300 0.131 0.000 0.969 226 D CA 0.843 54.876 54.000 0.054 0.000 0.842 226 D CB 0.126 40.947 40.800 0.034 0.000 0.957 226 D HN 0.399 nan 8.370 nan 0.000 0.484 227 R N 0.730 121.347 120.500 0.195 0.000 2.679 227 R HA 0.488 4.828 4.340 -0.000 0.000 0.269 227 R C 0.114 176.578 176.300 0.273 0.000 1.076 227 R CA -0.542 55.688 56.100 0.218 0.000 1.160 227 R CB 0.474 30.902 30.300 0.213 0.000 1.054 227 R HN -0.128 nan 8.270 nan 0.000 0.507 228 A N 2.162 125.055 122.820 0.123 0.000 2.531 228 A HA 0.035 4.355 4.320 -0.000 0.000 0.236 228 A C 0.112 177.599 177.584 -0.161 0.000 1.062 228 A CA -0.139 51.913 52.037 0.026 0.000 0.760 228 A CB 0.076 19.067 19.000 -0.016 0.000 0.995 228 A HN 0.817 nan 8.150 nan 0.000 0.501 229 K N 3.829 123.994 120.400 -0.393 0.000 2.416 229 K HA 0.226 4.545 4.320 -0.000 0.000 0.283 229 K C -2.379 173.819 176.600 -0.670 0.000 1.037 229 K CA -0.996 54.646 56.287 -1.075 0.000 0.995 229 K CB 0.567 32.528 32.500 -0.899 0.000 0.938 229 K HN 0.381 nan 8.250 nan 0.000 0.475 230 P HA -0.014 nan 4.420 nan 0.000 0.226 230 P C 0.089 177.305 177.300 -0.139 0.000 1.783 230 P CA -0.406 62.496 63.100 -0.329 0.000 0.980 230 P CB -0.212 31.299 31.700 -0.315 0.000 1.967 231 V N -0.844 118.983 119.914 -0.145 0.000 3.051 231 V HA 0.251 4.371 4.120 -0.000 0.000 0.306 231 V C 0.595 176.670 176.094 -0.031 0.000 1.083 231 V CA -0.315 61.926 62.300 -0.097 0.000 1.104 231 V CB -0.581 31.183 31.823 -0.098 0.000 1.027 231 V HN 0.198 nan 8.190 nan 0.000 0.483 232 T N 5.014 119.489 114.554 -0.132 0.000 2.777 232 T HA 0.238 4.588 4.350 -0.000 0.000 0.273 232 T C 0.057 174.696 174.700 -0.102 0.000 1.016 232 T CA 1.063 63.050 62.100 -0.189 0.000 1.156 232 T CB -0.683 68.085 68.868 -0.166 0.000 1.019 232 T HN 1.148 nan 8.240 nan 0.000 0.503 233 Q N 1.850 121.598 119.800 -0.087 0.000 2.756 233 Q HA 0.537 4.877 4.340 -0.000 0.000 0.295 233 Q C -1.831 174.114 176.000 -0.092 0.000 0.903 233 Q CA -1.041 54.720 55.803 -0.071 0.000 0.768 233 Q CB 0.995 29.717 28.738 -0.027 0.000 1.472 233 Q HN 0.519 nan 8.270 nan 0.000 0.416 234 I N 1.094 121.603 120.570 -0.101 0.000 2.460 234 I HA 0.579 4.749 4.170 -0.000 0.000 0.298 234 I C -0.845 175.210 176.117 -0.105 0.000 0.989 234 I CA -1.100 60.130 61.300 -0.115 0.000 1.173 234 I CB 2.083 40.005 38.000 -0.131 0.000 1.338 234 I HN 0.411 nan 8.210 nan 0.000 0.456 235 V N 4.493 124.337 119.914 -0.116 0.000 2.623 235 V HA 0.477 4.597 4.120 -0.000 0.000 0.304 235 V C -0.466 175.552 176.094 -0.126 0.000 1.054 235 V CA -0.435 61.798 62.300 -0.113 0.000 0.882 235 V CB 1.724 33.477 31.823 -0.117 0.000 1.002 235 V HN 0.776 nan 8.190 nan 0.000 0.424 236 S N 2.238 117.868 115.700 -0.117 0.000 2.634 236 S HA 0.976 5.445 4.470 -0.000 0.000 0.296 236 S C -0.320 174.218 174.600 -0.103 0.000 1.104 236 S CA -0.435 57.688 58.200 -0.128 0.000 0.920 236 S CB 2.183 65.296 63.200 -0.144 0.000 1.111 236 S HN 1.213 nan 8.310 nan 0.000 0.493 237 A N 1.354 124.109 122.820 -0.108 0.000 2.515 237 A HA 0.799 5.118 4.320 -0.000 0.000 0.298 237 A C -1.143 176.399 177.584 -0.070 0.000 1.059 237 A CA -0.851 51.138 52.037 -0.079 0.000 0.698 237 A CB 1.335 20.283 19.000 -0.086 0.000 1.289 237 A HN 0.848 nan 8.150 nan 0.000 0.404 238 E N 0.557 120.730 120.200 -0.046 0.000 2.369 238 E HA 0.825 5.175 4.350 -0.000 0.000 0.270 238 E C -0.518 176.079 176.600 -0.005 0.000 0.909 238 E CA -0.924 55.425 56.400 -0.085 0.000 0.775 238 E CB 2.220 31.803 29.700 -0.194 0.000 1.270 238 E HN 1.093 nan 8.360 nan 0.000 0.445 239 A N 1.530 124.351 122.820 0.001 0.000 2.485 239 A HA 0.717 5.036 4.320 -0.000 0.000 0.292 239 A C -1.761 175.901 177.584 0.131 0.000 1.147 239 A CA -0.753 51.381 52.037 0.162 0.000 0.750 239 A CB 1.427 20.589 19.000 0.271 0.000 1.331 239 A HN 0.600 nan 8.150 nan 0.000 0.419 240 W N 0.092 121.500 121.300 0.180 0.000 2.998 240 W HA 0.497 5.157 4.660 -0.001 0.000 0.335 240 W C 0.428 176.819 176.519 -0.214 0.000 1.110 240 W CA -0.569 56.836 57.345 0.100 0.000 1.230 240 W CB 1.689 31.192 29.460 0.073 0.000 1.405 240 W HN 1.170 nan 8.180 nan 0.000 0.493 241 G N 3.473 112.291 108.800 0.029 0.000 2.138 241 G HA2 0.065 4.025 3.960 -0.000 0.000 0.256 241 G HA3 0.065 4.025 3.960 -0.000 0.000 0.256 241 G C -0.153 174.456 174.900 -0.485 0.000 1.141 241 G CA 0.011 44.839 45.100 -0.453 0.000 0.967 241 G HN 0.385 nan 8.290 nan 0.000 0.435 242 R N 2.243 122.226 120.500 -0.861 0.000 2.460 242 R HA 0.603 4.943 4.340 -0.000 0.000 0.303 242 R C 0.140 176.337 176.300 -0.173 0.000 0.968 242 R CA -0.569 55.334 56.100 -0.330 0.000 0.889 242 R CB 1.192 31.459 30.300 -0.055 0.000 1.123 242 R HN 0.602 nan 8.270 nan 0.000 0.455 243 A N 2.990 125.777 122.820 -0.054 0.000 2.295 243 A HA 0.340 4.660 4.320 -0.000 0.000 0.318 243 A C -0.800 176.821 177.584 0.061 0.000 1.134 243 A CA -0.826 51.217 52.037 0.010 0.000 0.827 243 A CB 0.757 19.752 19.000 -0.010 0.000 1.136 243 A HN 0.861 nan 8.150 nan 0.000 0.493 244 D N 0.000 120.446 120.400 0.077 0.000 6.856 244 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 244 D CA 0.000 54.048 54.000 0.080 0.000 0.868 244 D CB 0.000 40.853 40.800 0.089 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683