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 2i2t_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVVKCKPTSP GRRHVVKVVN PELHKGKPFA PLLEKNSKSG GRNNNGRITT DATA SEQUENCE RHIGGGHKQA YRIVDFKRNK DGIPAVVERL EYDPNRSANI ALVLYKDGER DATA SEQUENCE RYILAPKGLK AGDQIQSGVD AAIKPGNTLP MRNIPVGSTV HNVEMKPGKG DATA SEQUENCE GQLARSAGTY VQIVARDGAY VTLRLRSGEM RKVEADCRAT LGEVGNAEHM DATA SEQUENCE LRVLGKAGAA RWRGVRPTVR GTAMNPVDHP HGGGEGRNFG KHPVTPWGVQ DATA SEQUENCE TKGKKTRSNK RTDKFIVRRR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 V N -2.284 117.641 119.914 0.017 0.000 3.050 2 V HA 0.602 4.722 4.120 -0.000 0.000 0.223 2 V C 0.935 177.037 176.094 0.015 0.000 1.162 2 V CA 0.320 62.631 62.300 0.019 0.000 1.247 2 V CB -1.256 30.577 31.823 0.018 0.000 1.125 2 V HN 2.192 nan 8.190 nan 0.000 0.508 3 V N 1.603 121.524 119.914 0.011 0.000 3.550 3 V HA -0.195 3.924 4.120 -0.000 0.000 0.505 3 V C 0.837 176.937 176.094 0.010 0.000 0.682 3 V CA 1.064 63.368 62.300 0.008 0.000 2.053 3 V CB -1.109 30.717 31.823 0.006 0.000 2.480 3 V HN 0.790 nan 8.190 nan 0.000 0.509 4 K N 1.705 122.108 120.400 0.005 0.000 3.073 4 K HA 0.583 4.903 4.320 -0.000 0.000 0.232 4 K C 0.162 176.766 176.600 0.007 0.000 1.135 4 K CA 0.688 56.978 56.287 0.005 0.000 1.428 4 K CB 0.344 32.840 32.500 -0.007 0.000 1.921 4 K HN 0.798 nan 8.250 nan 0.000 0.546 5 C N 0.973 120.273 119.300 -0.001 0.000 3.234 5 C HA 0.134 4.593 4.460 -0.000 0.000 0.439 5 C C -1.547 173.438 174.990 -0.008 0.000 0.946 5 C CA -1.235 57.785 59.018 0.004 0.000 1.193 5 C CB 1.148 28.899 27.740 0.019 0.000 1.579 5 C HN 0.494 nan 8.230 nan 0.000 0.614 6 K N 3.470 123.867 120.400 -0.005 0.000 2.491 6 K HA 0.086 4.406 4.320 -0.000 0.000 0.279 6 K C -2.135 174.459 176.600 -0.010 0.000 1.026 6 K CA -0.859 55.422 56.287 -0.010 0.000 1.070 6 K CB 0.366 32.864 32.500 -0.004 0.000 0.887 6 K HN 0.360 nan 8.250 nan 0.000 0.481 7 P HA -0.021 nan 4.420 nan 0.000 0.262 7 P C 0.547 177.844 177.300 -0.005 0.000 1.647 7 P CA 0.407 63.492 63.100 -0.024 0.000 0.865 7 P CB -0.412 31.259 31.700 -0.048 0.000 1.834 8 T N -3.879 110.677 114.554 0.003 0.000 3.155 8 T HA 0.028 4.378 4.350 -0.000 0.000 0.264 8 T C 0.571 175.281 174.700 0.016 0.000 1.160 8 T CA 0.339 62.444 62.100 0.009 0.000 1.075 8 T CB -0.620 68.255 68.868 0.011 0.000 0.921 8 T HN 0.290 nan 8.240 nan 0.000 0.533 9 S N -0.310 115.402 115.700 0.020 0.000 2.606 9 S HA 0.419 4.889 4.470 -0.000 0.000 0.290 9 S C -3.558 171.064 174.600 0.037 0.000 1.103 9 S CA -1.509 56.708 58.200 0.027 0.000 0.870 9 S CB 1.162 64.381 63.200 0.031 0.000 1.077 9 S HN 0.073 nan 8.310 nan 0.000 0.448 10 P HA 0.377 nan 4.420 nan 0.000 0.266 10 P C 0.989 178.319 177.300 0.051 0.000 1.215 10 P CA 1.372 64.502 63.100 0.050 0.000 0.763 10 P CB 0.120 31.841 31.700 0.037 0.000 0.806 11 G N 3.054 111.899 108.800 0.074 0.000 2.131 11 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.201 11 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.201 11 G C 0.654 175.595 174.900 0.069 0.000 1.000 11 G CA -0.337 44.795 45.100 0.054 0.000 0.680 11 G HN 0.610 nan 8.290 nan 0.000 0.514 12 R N -0.483 120.068 120.500 0.086 0.000 2.468 12 R HA 0.185 4.525 4.340 -0.000 0.000 0.352 12 R C 1.617 177.953 176.300 0.060 0.000 0.858 12 R CA 0.532 56.676 56.100 0.075 0.000 1.108 12 R CB -0.178 30.158 30.300 0.061 0.000 1.741 12 R HN 0.515 nan 8.270 nan 0.000 0.504 13 R N -0.703 119.845 120.500 0.079 0.000 2.173 13 R HA 0.039 4.379 4.340 -0.000 0.000 0.208 13 R C 0.302 176.520 176.300 -0.138 0.000 1.035 13 R CA 1.288 57.373 56.100 -0.026 0.000 1.004 13 R CB 0.106 30.375 30.300 -0.053 0.000 0.917 13 R HN 0.115 nan 8.270 nan 0.000 0.462 14 H N -0.627 118.447 119.070 0.007 0.000 2.705 14 H HA 0.245 4.801 4.556 -0.000 0.000 0.269 14 H C -0.023 175.311 175.328 0.009 0.000 0.998 14 H CA -0.099 55.952 56.048 0.005 0.000 1.193 14 H CB 0.669 30.431 29.762 -0.001 0.000 1.485 14 H HN -0.130 nan 8.280 nan 0.000 0.521 15 V N 1.890 121.876 119.914 0.120 0.000 2.644 15 V HA -0.028 4.092 4.120 -0.000 0.000 0.305 15 V C 0.216 176.346 176.094 0.059 0.000 1.053 15 V CA 0.343 62.694 62.300 0.085 0.000 1.186 15 V CB 0.588 32.460 31.823 0.081 0.000 0.895 15 V HN 0.054 nan 8.190 nan 0.000 0.490 16 V N 6.164 126.111 119.914 0.055 0.000 2.462 16 V HA 0.332 4.452 4.120 -0.000 0.000 0.288 16 V C 0.271 176.389 176.094 0.039 0.000 1.020 16 V CA -0.962 61.361 62.300 0.039 0.000 0.857 16 V CB 1.274 33.117 31.823 0.033 0.000 1.013 16 V HN 0.870 nan 8.190 nan 0.000 0.431 17 K N 2.250 122.671 120.400 0.035 0.000 2.583 17 K HA 0.737 5.057 4.320 -0.000 0.000 0.266 17 K C -0.693 175.926 176.600 0.031 0.000 1.037 17 K CA -0.559 55.749 56.287 0.035 0.000 0.996 17 K CB 1.805 34.319 32.500 0.023 0.000 1.307 17 K HN 0.379 nan 8.250 nan 0.000 0.502 18 V N 0.844 120.776 119.914 0.030 0.000 2.653 18 V HA 0.307 4.426 4.120 -0.000 0.000 0.298 18 V C -1.677 174.428 176.094 0.019 0.000 1.097 18 V CA -0.687 61.635 62.300 0.036 0.000 0.908 18 V CB 1.593 33.458 31.823 0.070 0.000 1.024 18 V HN 0.502 nan 8.190 nan 0.000 0.435 19 V N 3.230 123.151 119.914 0.012 0.000 2.483 19 V HA 0.657 4.777 4.120 -0.000 0.000 0.297 19 V C -0.397 175.701 176.094 0.007 0.000 1.027 19 V CA -0.622 61.676 62.300 -0.003 0.000 0.855 19 V CB 1.633 33.447 31.823 -0.015 0.000 0.995 19 V HN 0.871 nan 8.190 nan 0.000 0.424 20 N N 6.668 125.373 118.700 0.009 0.000 2.955 20 N HA 0.321 5.061 4.740 -0.000 0.000 0.242 20 N C -1.790 173.726 175.510 0.010 0.000 1.123 20 N CA -1.482 51.580 53.050 0.019 0.000 0.949 20 N CB 1.358 39.867 38.487 0.037 0.000 1.214 20 N HN 0.588 nan 8.380 nan 0.000 0.504 21 P HA -0.275 nan 4.420 nan 0.000 0.218 21 P C 0.334 177.639 177.300 0.008 0.000 1.147 21 P CA 1.453 64.552 63.100 -0.000 0.000 0.827 21 P CB 0.135 31.834 31.700 -0.001 0.000 0.778 22 E N -0.703 119.507 120.200 0.016 0.000 2.330 22 E HA 0.216 4.566 4.350 -0.000 0.000 0.210 22 E C -0.173 176.452 176.600 0.042 0.000 1.256 22 E CA -0.423 55.992 56.400 0.025 0.000 1.346 22 E CB -0.546 29.166 29.700 0.021 0.000 1.308 22 E HN 0.154 nan 8.360 nan 0.000 0.441 23 L N 1.581 122.831 121.223 0.045 0.000 2.329 23 L HA 0.243 4.583 4.340 -0.000 0.000 0.279 23 L C -0.279 176.652 176.870 0.102 0.000 1.014 23 L CA -1.075 53.811 54.840 0.077 0.000 0.814 23 L CB 1.302 43.401 42.059 0.066 0.000 1.257 23 L HN 0.260 nan 8.230 nan 0.000 0.424 24 H N 3.474 122.563 119.070 0.032 0.000 3.195 24 H HA -0.058 4.498 4.556 -0.000 0.000 0.302 24 H C 0.524 175.867 175.328 0.025 0.000 0.950 24 H CA 0.931 56.999 56.048 0.034 0.000 1.398 24 H CB 0.670 30.464 29.762 0.055 0.000 1.377 24 H HN 0.418 nan 8.280 nan 0.000 0.572 25 K N 3.774 123.965 120.400 -0.349 0.000 2.078 25 K HA 0.095 4.415 4.320 -0.000 0.000 0.203 25 K C 1.346 177.688 176.600 -0.430 0.000 1.043 25 K CA 0.858 56.967 56.287 -0.297 0.000 0.960 25 K CB -0.309 32.089 32.500 -0.170 0.000 0.761 25 K HN 0.764 nan 8.250 nan 0.000 0.448 26 G N 2.041 110.452 108.800 -0.647 0.000 2.712 26 G HA2 -0.013 3.946 3.960 -0.000 0.000 0.258 26 G HA3 -0.013 3.946 3.960 -0.000 0.000 0.258 26 G C -0.061 174.681 174.900 -0.264 0.000 1.241 26 G CA -0.330 44.542 45.100 -0.381 0.000 0.923 26 G HN 0.116 nan 8.290 nan 0.000 0.548 27 K N 0.491 120.892 120.400 0.002 0.000 2.188 27 K HA 0.164 4.484 4.320 -0.000 0.000 0.246 27 K C -1.898 174.871 176.600 0.281 0.000 1.026 27 K CA -0.688 55.664 56.287 0.109 0.000 0.871 27 K CB 0.241 32.796 32.500 0.092 0.000 1.042 27 K HN 0.345 nan 8.250 nan 0.000 0.509 28 P HA 0.089 nan 4.420 nan 0.000 0.284 28 P C -0.780 176.703 177.300 0.304 0.000 1.287 28 P CA -0.543 62.742 63.100 0.308 0.000 0.824 28 P CB 0.425 32.273 31.700 0.247 0.000 1.180 29 F N 1.240 121.286 119.950 0.160 0.000 2.574 29 F HA 0.200 4.727 4.527 -0.000 0.000 0.332 29 F C 1.620 177.466 175.800 0.077 0.000 1.289 29 F CA -0.351 57.685 58.000 0.060 0.000 1.029 29 F CB -1.000 37.951 39.000 -0.081 0.000 1.346 29 F HN 0.422 nan 8.300 nan 0.000 0.647 30 A N 6.852 129.619 122.820 -0.089 0.000 1.915 30 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 30 A C -0.233 177.215 177.584 -0.227 0.000 1.198 30 A CA 1.780 53.747 52.037 -0.116 0.000 0.647 30 A CB -2.092 16.852 19.000 -0.093 0.000 0.825 30 A HN 0.619 nan 8.150 nan 0.000 0.456 31 P HA -0.071 nan 4.420 nan 0.000 0.234 31 P C 0.423 177.576 177.300 -0.245 0.000 1.162 31 P CA 0.924 63.763 63.100 -0.435 0.000 0.759 31 P CB -0.152 31.138 31.700 -0.683 0.000 0.813 32 L N -1.454 119.694 121.223 -0.126 0.000 3.267 32 L HA 0.314 4.654 4.340 -0.000 0.000 0.289 32 L C 0.590 177.558 176.870 0.163 0.000 1.260 32 L CA -0.160 54.737 54.840 0.096 0.000 1.034 32 L CB 0.367 42.566 42.059 0.233 0.000 1.413 32 L HN -0.107 nan 8.230 nan 0.000 0.594 33 L N 0.754 122.036 121.223 0.098 0.000 2.313 33 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 33 L C -0.436 176.506 176.870 0.120 0.000 1.010 33 L CA -0.464 54.447 54.840 0.119 0.000 0.814 33 L CB 2.058 44.169 42.059 0.087 0.000 1.304 33 L HN 0.143 nan 8.230 nan 0.000 0.441 34 E N 1.085 121.380 120.200 0.158 0.000 2.665 34 E HA 0.241 4.591 4.350 -0.000 0.000 0.396 34 E C -1.040 175.625 176.600 0.110 0.000 1.050 34 E CA -0.813 55.660 56.400 0.120 0.000 0.731 34 E CB 0.727 30.497 29.700 0.115 0.000 1.568 34 E HN 0.336 nan 8.360 nan 0.000 0.385 35 K N 0.987 121.438 120.400 0.085 0.000 2.168 35 K HA -0.257 4.063 4.320 -0.000 0.000 0.446 35 K C -0.083 176.568 176.600 0.083 0.000 1.612 35 K CA 1.411 57.739 56.287 0.068 0.000 0.959 35 K CB -0.647 31.875 32.500 0.037 0.000 1.350 35 K HN 0.716 nan 8.250 nan 0.000 0.820 36 N N -1.589 117.144 118.700 0.055 0.000 2.532 36 N HA -0.035 4.705 4.740 -0.000 0.000 0.324 36 N C -1.483 174.045 175.510 0.029 0.000 0.609 36 N CA 1.021 54.102 53.050 0.051 0.000 1.102 36 N CB 0.260 38.804 38.487 0.094 0.000 2.059 36 N HN 0.519 nan 8.380 nan 0.000 1.570 37 S N 1.875 117.597 115.700 0.037 0.000 3.312 37 S HA -0.113 4.357 4.470 -0.000 0.000 0.667 37 S C -0.535 174.081 174.600 0.028 0.000 0.777 37 S CA 0.265 58.482 58.200 0.028 0.000 1.365 37 S CB -0.373 62.837 63.200 0.016 0.000 1.146 37 S HN 0.332 nan 8.310 nan 0.000 0.726 38 K N 2.052 122.473 120.400 0.035 0.000 2.286 38 K HA 0.222 4.542 4.320 -0.000 0.000 0.256 38 K C 1.586 178.201 176.600 0.025 0.000 0.999 38 K CA 0.323 56.632 56.287 0.037 0.000 0.908 38 K CB 0.217 32.744 32.500 0.044 0.000 0.981 38 K HN 0.764 nan 8.250 nan 0.000 0.500 39 S N -1.079 114.636 115.700 0.024 0.000 2.524 39 S HA 0.129 4.599 4.470 -0.000 0.000 0.222 39 S C 1.352 175.962 174.600 0.017 0.000 1.040 39 S CA 0.449 58.659 58.200 0.015 0.000 0.915 39 S CB 0.045 63.251 63.200 0.010 0.000 0.831 39 S HN 0.856 nan 8.310 nan 0.000 0.492 40 G N 1.322 110.136 108.800 0.024 0.000 2.196 40 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.268 40 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.268 40 G C 1.289 176.199 174.900 0.016 0.000 0.975 40 G CA 0.658 45.772 45.100 0.023 0.000 0.648 40 G HN 1.930 nan 8.290 nan 0.000 0.538 41 G N -1.775 107.034 108.800 0.014 0.000 2.175 41 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.244 41 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.244 41 G C 0.471 175.372 174.900 0.002 0.000 0.982 41 G CA 0.991 46.096 45.100 0.008 0.000 0.641 41 G HN 0.958 nan 8.290 nan 0.000 0.527 42 R N 0.413 120.915 120.500 0.003 0.000 2.726 42 R HA 0.624 4.964 4.340 -0.000 0.000 0.272 42 R C 0.881 177.179 176.300 -0.004 0.000 1.097 42 R CA 0.139 56.239 56.100 0.000 0.000 1.198 42 R CB 0.193 30.494 30.300 0.002 0.000 1.114 42 R HN 0.496 nan 8.270 nan 0.000 0.550 43 N N -0.985 117.711 118.700 -0.005 0.000 2.938 43 N HA 0.169 4.909 4.740 -0.000 0.000 0.335 43 N C 0.064 175.568 175.510 -0.009 0.000 1.358 43 N CA -0.817 52.227 53.050 -0.010 0.000 0.812 43 N CB 0.700 39.179 38.487 -0.012 0.000 1.233 43 N HN 0.383 nan 8.380 nan 0.000 0.593 44 N N 0.507 119.201 118.700 -0.011 0.000 2.494 44 N HA -0.018 4.722 4.740 -0.000 0.000 0.182 44 N C -0.253 175.252 175.510 -0.008 0.000 1.076 44 N CA 0.643 53.687 53.050 -0.010 0.000 0.908 44 N CB -0.256 38.224 38.487 -0.012 0.000 0.967 44 N HN 0.420 nan 8.380 nan 0.000 0.449 45 N N 0.111 118.807 118.700 -0.007 0.000 2.203 45 N HA 0.099 4.839 4.740 -0.000 0.000 0.207 45 N C 0.935 176.443 175.510 -0.002 0.000 1.130 45 N CA 0.352 53.400 53.050 -0.005 0.000 0.861 45 N CB 0.861 39.345 38.487 -0.005 0.000 1.005 45 N HN 0.192 nan 8.380 nan 0.000 0.507 46 G N 1.638 110.436 108.800 -0.003 0.000 2.187 46 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.261 46 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.261 46 G C 0.014 174.914 174.900 0.001 0.000 1.000 46 G CA 0.085 45.184 45.100 -0.001 0.000 0.718 46 G HN 0.337 nan 8.290 nan 0.000 0.519 47 R N -0.257 120.244 120.500 0.001 0.000 2.265 47 R HA 0.458 4.798 4.340 -0.000 0.000 0.319 47 R C 0.971 177.274 176.300 0.006 0.000 1.006 47 R CA -0.900 55.203 56.100 0.005 0.000 0.880 47 R CB 0.950 31.256 30.300 0.009 0.000 1.077 47 R HN 0.321 nan 8.270 nan 0.000 0.454 48 I N 3.128 123.703 120.570 0.008 0.000 2.978 48 I HA -0.176 3.994 4.170 -0.000 0.000 0.293 48 I C 0.942 177.069 176.117 0.016 0.000 1.218 48 I CA 0.868 62.172 61.300 0.005 0.000 1.393 48 I CB 0.263 38.261 38.000 -0.003 0.000 1.394 48 I HN 0.708 nan 8.210 nan 0.000 0.541 49 T N 3.036 117.593 114.554 0.006 0.000 3.014 49 T HA 0.058 4.407 4.350 -0.000 0.000 0.250 49 T C 0.579 175.280 174.700 0.003 0.000 1.060 49 T CA 0.560 62.660 62.100 -0.000 0.000 1.040 49 T CB 0.239 69.096 68.868 -0.020 0.000 0.971 49 T HN 0.602 nan 8.240 nan 0.000 0.497 50 T N 2.718 117.274 114.554 0.003 0.000 3.050 50 T HA 0.427 4.777 4.350 -0.000 0.000 0.310 50 T C -0.303 174.372 174.700 -0.042 0.000 0.978 50 T CA -0.827 61.276 62.100 0.006 0.000 1.013 50 T CB 1.804 70.682 68.868 0.017 0.000 1.000 50 T HN 0.086 nan 8.240 nan 0.000 0.447 51 R N 1.181 121.600 120.500 -0.134 0.000 2.822 51 R HA 0.396 4.736 4.340 -0.000 0.000 0.277 51 R C -0.143 175.895 176.300 -0.437 0.000 1.102 51 R CA -0.515 55.329 56.100 -0.427 0.000 1.207 51 R CB -0.225 29.574 30.300 -0.835 0.000 1.139 51 R HN 0.832 nan 8.270 nan 0.000 0.557 52 H N -1.403 117.693 119.070 0.043 0.000 2.673 52 H HA -0.159 4.397 4.556 -0.000 0.000 0.318 52 H C -0.867 174.485 175.328 0.039 0.000 0.998 52 H CA 0.546 56.616 56.048 0.036 0.000 1.045 52 H CB -1.403 28.380 29.762 0.036 0.000 1.623 52 H HN 0.450 nan 8.280 nan 0.000 0.359 53 I N 0.718 121.339 120.570 0.085 0.000 2.617 53 I HA 0.533 4.703 4.170 -0.000 0.000 0.269 53 I C -0.454 175.696 176.117 0.055 0.000 1.315 53 I CA 0.766 62.110 61.300 0.073 0.000 1.162 53 I CB 0.968 39.001 38.000 0.056 0.000 1.451 53 I HN 0.747 nan 8.210 nan 0.000 0.454 54 G N 4.126 112.964 108.800 0.065 0.000 2.633 54 G HA2 0.688 4.648 3.960 -0.000 0.000 0.299 54 G HA3 0.688 4.648 3.960 -0.000 0.000 0.299 54 G C -0.345 174.597 174.900 0.069 0.000 1.501 54 G CA 0.162 45.296 45.100 0.057 0.000 0.887 54 G HN 1.496 nan 8.290 nan 0.000 0.561 55 G N -0.166 108.675 108.800 0.069 0.000 2.545 55 G HA2 0.537 4.497 3.960 -0.000 0.000 0.216 55 G HA3 0.537 4.497 3.960 -0.000 0.000 0.216 55 G C 1.051 176.017 174.900 0.109 0.000 1.314 55 G CA 1.223 46.372 45.100 0.082 0.000 0.906 55 G HN 3.086 nan 8.290 nan 0.000 0.563 56 G N -2.181 106.706 108.800 0.145 0.000 2.663 56 G HA2 0.341 4.301 3.960 -0.000 0.000 0.686 56 G HA3 0.341 4.301 3.960 -0.000 0.000 0.686 56 G C -0.138 174.852 174.900 0.151 0.000 1.288 56 G CA 0.616 45.831 45.100 0.192 0.000 0.836 56 G HN 1.789 nan 8.290 nan 0.000 0.584 57 H N 0.568 119.693 119.070 0.093 0.000 2.822 57 H HA 0.148 4.704 4.556 -0.000 0.000 0.373 57 H C 1.786 177.146 175.328 0.053 0.000 1.223 57 H CA 0.956 57.033 56.048 0.048 0.000 1.436 57 H CB 1.283 31.056 29.762 0.018 0.000 1.439 57 H HN 0.647 nan 8.280 nan 0.000 0.618 58 K N 1.023 121.512 120.400 0.149 0.000 1.988 58 K HA -0.188 4.132 4.320 -0.000 0.000 0.221 58 K C -0.270 176.416 176.600 0.142 0.000 1.053 58 K CA 1.761 58.122 56.287 0.123 0.000 0.959 58 K CB -0.080 32.489 32.500 0.115 0.000 0.728 58 K HN 0.778 nan 8.250 nan 0.000 0.447 59 Q N -2.081 117.820 119.800 0.167 0.000 3.062 59 Q HA -0.129 4.211 4.340 -0.000 0.000 0.085 59 Q C -1.705 174.357 176.000 0.103 0.000 1.615 59 Q CA 0.435 56.308 55.803 0.117 0.000 0.328 59 Q CB -0.994 27.811 28.738 0.111 0.000 0.592 59 Q HN 0.494 nan 8.270 nan 0.000 0.321 60 A N 3.655 126.527 122.820 0.086 0.000 2.310 60 A HA 0.552 4.872 4.320 -0.000 0.000 0.304 60 A C -1.077 176.567 177.584 0.099 0.000 1.231 60 A CA -0.438 51.658 52.037 0.097 0.000 0.799 60 A CB 0.564 19.612 19.000 0.080 0.000 1.162 60 A HN 0.554 nan 8.150 nan 0.000 0.486 61 Y N 2.541 122.855 120.300 0.023 0.000 2.683 61 Y HA 0.169 4.719 4.550 -0.000 0.000 0.340 61 Y C 1.107 177.023 175.900 0.026 0.000 1.245 61 Y CA 0.996 59.107 58.100 0.018 0.000 1.485 61 Y CB 0.459 38.937 38.460 0.031 0.000 1.328 61 Y HN 0.880 nan 8.280 nan 0.000 0.603 62 R N 2.451 122.522 120.500 -0.715 0.000 1.357 62 R HA 0.368 4.708 4.340 -0.000 0.000 0.099 62 R C 0.201 176.312 176.300 -0.314 0.000 1.519 62 R CA 0.676 56.523 56.100 -0.423 0.000 1.981 62 R CB -0.051 29.912 30.300 -0.563 0.000 1.068 62 R HN 0.768 nan 8.270 nan 0.000 0.638 63 I N -3.027 117.392 120.570 -0.251 0.000 4.708 63 I HA -0.044 4.126 4.170 -0.000 0.000 0.300 63 I C 0.904 176.986 176.117 -0.058 0.000 1.121 63 I CA 0.698 62.032 61.300 0.057 0.000 1.398 63 I CB -0.315 37.798 38.000 0.189 0.000 1.819 63 I HN 0.259 nan 8.210 nan 0.000 0.490 64 V N 1.432 121.275 119.914 -0.118 0.000 0.439 64 V HA -0.392 3.728 4.120 -0.000 0.000 0.091 64 V C 0.541 176.359 176.094 -0.459 0.000 2.586 64 V CA 2.158 64.233 62.300 -0.375 0.000 3.733 64 V CB -1.918 29.417 31.823 -0.813 0.000 1.009 64 V HN 0.863 nan 8.190 nan 0.000 1.056 65 D N -0.794 119.376 120.400 -0.383 0.000 4.201 65 D HA -0.191 4.449 4.640 -0.000 0.000 0.238 65 D C -0.184 175.931 176.300 -0.307 0.000 1.070 65 D CA 1.098 54.982 54.000 -0.194 0.000 1.208 65 D CB -1.188 39.575 40.800 -0.061 0.000 0.825 65 D HN 0.543 nan 8.370 nan 0.000 0.404 66 F N 2.245 122.217 119.950 0.038 0.000 2.754 66 F HA 0.225 4.752 4.527 -0.000 0.000 0.297 66 F C 2.431 178.237 175.800 0.010 0.000 1.122 66 F CA -0.365 57.641 58.000 0.010 0.000 1.400 66 F CB -0.099 38.902 39.000 0.002 0.000 1.117 66 F HN 0.169 nan 8.300 nan 0.000 0.587 67 K N 0.618 121.129 120.400 0.184 0.000 2.009 67 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 67 K C 0.482 177.125 176.600 0.072 0.000 1.049 67 K CA 0.887 57.241 56.287 0.110 0.000 0.929 67 K CB -0.200 32.349 32.500 0.082 0.000 0.714 67 K HN 0.007 nan 8.250 nan 0.000 0.440 68 R N 1.357 121.890 120.500 0.055 0.000 3.076 68 R HA -0.115 4.225 4.340 -0.000 0.000 0.261 68 R C -0.156 176.169 176.300 0.041 0.000 0.930 68 R CA 0.221 56.352 56.100 0.052 0.000 0.649 68 R CB -2.124 28.209 30.300 0.056 0.000 1.350 68 R HN 0.406 nan 8.270 nan 0.000 0.453 69 N N 1.005 119.713 118.700 0.013 0.000 2.586 69 N HA 0.102 4.842 4.740 -0.000 0.000 0.275 69 N C 0.196 175.683 175.510 -0.038 0.000 1.314 69 N CA -0.463 52.582 53.050 -0.009 0.000 0.820 69 N CB -0.125 38.346 38.487 -0.027 0.000 1.138 69 N HN 0.142 nan 8.380 nan 0.000 0.410 70 K N 1.377 121.712 120.400 -0.108 0.000 3.540 70 K HA -0.174 4.146 4.320 -0.000 0.000 0.274 70 K C -1.540 175.024 176.600 -0.059 0.000 0.890 70 K CA 0.309 56.474 56.287 -0.203 0.000 0.701 70 K CB -1.547 30.608 32.500 -0.576 0.000 1.523 70 K HN 0.383 nan 8.250 nan 0.000 0.450 71 D N -0.228 120.167 120.400 -0.008 0.000 2.372 71 D HA 0.480 5.120 4.640 -0.000 0.000 0.243 71 D C 1.598 177.927 176.300 0.048 0.000 1.121 71 D CA 1.204 55.227 54.000 0.039 0.000 0.898 71 D CB 0.701 41.514 40.800 0.022 0.000 1.202 71 D HN 0.439 nan 8.370 nan 0.000 0.428 72 G N 1.320 110.160 108.800 0.067 0.000 3.206 72 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 72 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 72 G C 0.320 175.272 174.900 0.087 0.000 1.350 72 G CA 0.023 45.158 45.100 0.058 0.000 0.836 72 G HN 0.513 nan 8.290 nan 0.000 0.548 73 I N 4.302 124.951 120.570 0.131 0.000 2.752 73 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 73 I C -1.281 174.979 176.117 0.238 0.000 1.197 73 I CA -1.842 59.579 61.300 0.202 0.000 1.432 73 I CB -0.473 37.686 38.000 0.265 0.000 1.359 73 I HN 0.213 nan 8.210 nan 0.000 0.571 74 P HA 0.460 nan 4.420 nan 0.000 0.279 74 P C -0.853 176.272 177.300 -0.293 0.000 1.276 74 P CA -0.385 62.667 63.100 -0.079 0.000 0.801 74 P CB 1.777 33.447 31.700 -0.050 0.000 1.127 75 A N -0.062 122.534 122.820 -0.373 0.000 2.414 75 A HA 0.689 5.009 4.320 -0.000 0.000 0.278 75 A C 0.220 177.661 177.584 -0.237 0.000 1.228 75 A CA -0.218 51.543 52.037 -0.460 0.000 0.857 75 A CB 0.936 19.595 19.000 -0.569 0.000 1.389 75 A HN 0.370 nan 8.150 nan 0.000 0.452 76 V N -2.541 117.249 119.914 -0.206 0.000 3.686 76 V HA 0.282 4.402 4.120 -0.000 0.000 0.299 76 V C 0.338 176.360 176.094 -0.120 0.000 1.607 76 V CA 0.283 62.503 62.300 -0.134 0.000 1.172 76 V CB -0.834 30.925 31.823 -0.106 0.000 0.972 76 V HN 2.166 nan 8.190 nan 0.000 0.442 77 V N -0.937 118.893 119.914 -0.139 0.000 5.895 77 V HA -0.315 3.805 4.120 -0.000 0.000 0.172 77 V C 1.203 177.238 176.094 -0.099 0.000 0.726 77 V CA 1.611 63.844 62.300 -0.112 0.000 0.593 77 V CB -2.371 29.404 31.823 -0.080 0.000 0.566 77 V HN 0.785 nan 8.190 nan 0.000 0.391 78 E N 3.700 123.825 120.200 -0.125 0.000 1.983 78 E HA -0.156 4.194 4.350 -0.000 0.000 0.208 78 E C 1.336 177.879 176.600 -0.096 0.000 1.006 78 E CA 2.235 58.563 56.400 -0.119 0.000 0.872 78 E CB 0.135 29.734 29.700 -0.167 0.000 0.806 78 E HN 1.040 nan 8.360 nan 0.000 0.510 79 R N 0.231 120.657 120.500 -0.124 0.000 2.705 79 R HA 0.573 4.913 4.340 -0.000 0.000 0.246 79 R C -0.639 175.629 176.300 -0.053 0.000 1.142 79 R CA -0.635 55.404 56.100 -0.102 0.000 1.114 79 R CB 0.670 30.822 30.300 -0.247 0.000 1.256 79 R HN 0.180 nan 8.270 nan 0.000 0.536 80 L N 1.585 122.807 121.223 -0.001 0.000 2.427 80 L HA 0.375 4.715 4.340 -0.000 0.000 0.264 80 L C -0.714 176.204 176.870 0.081 0.000 0.989 80 L CA -0.435 54.424 54.840 0.032 0.000 0.865 80 L CB 1.585 43.663 42.059 0.032 0.000 1.209 80 L HN 0.793 nan 8.230 nan 0.000 0.430 81 E N 2.491 122.735 120.200 0.073 0.000 2.292 81 E HA 0.202 4.552 4.350 -0.000 0.000 0.258 81 E C -1.528 175.131 176.600 0.099 0.000 1.115 81 E CA -0.651 55.822 56.400 0.121 0.000 0.929 81 E CB 1.782 31.534 29.700 0.086 0.000 1.161 81 E HN 0.439 nan 8.360 nan 0.000 0.453 82 Y N 0.625 120.918 120.300 -0.013 0.000 2.360 82 Y HA 0.292 4.842 4.550 -0.000 0.000 0.337 82 Y C -1.097 174.752 175.900 -0.086 0.000 1.039 82 Y CA -0.806 57.268 58.100 -0.043 0.000 1.109 82 Y CB 1.551 39.995 38.460 -0.027 0.000 1.201 82 Y HN 0.362 nan 8.280 nan 0.000 0.458 83 D N 6.662 126.585 120.400 -0.795 0.000 2.308 83 D HA 0.392 5.032 4.640 -0.000 0.000 0.242 83 D C -2.290 173.512 176.300 -0.830 0.000 1.059 83 D CA -2.643 50.947 54.000 -0.684 0.000 0.830 83 D CB 2.363 42.895 40.800 -0.446 0.000 1.161 83 D HN 0.358 nan 8.370 nan 0.000 0.494 84 P HA 0.110 nan 4.420 nan 0.000 0.241 84 P C -0.167 177.047 177.300 -0.144 0.000 1.191 84 P CA 0.534 63.466 63.100 -0.280 0.000 0.771 84 P CB 0.291 31.929 31.700 -0.103 0.000 0.929 85 N N -0.541 118.060 118.700 -0.165 0.000 2.230 85 N HA 0.095 4.835 4.740 -0.000 0.000 0.202 85 N C 0.364 175.846 175.510 -0.047 0.000 1.119 85 N CA -0.215 52.805 53.050 -0.051 0.000 0.851 85 N CB 0.285 38.764 38.487 -0.013 0.000 0.990 85 N HN 0.149 nan 8.380 nan 0.000 0.497 86 R N -2.172 118.258 120.500 -0.117 0.000 2.774 86 R HA 0.229 4.569 4.340 -0.000 0.000 0.279 86 R C -0.234 175.970 176.300 -0.159 0.000 1.022 86 R CA -0.478 55.568 56.100 -0.090 0.000 0.855 86 R CB 0.204 30.474 30.300 -0.051 0.000 1.279 86 R HN -0.021 nan 8.270 nan 0.000 0.485 87 S N 0.416 116.008 115.700 -0.180 0.000 2.377 87 S HA 0.117 4.587 4.470 -0.000 0.000 0.223 87 S C 1.313 175.748 174.600 -0.275 0.000 1.030 87 S CA 0.351 58.314 58.200 -0.395 0.000 0.970 87 S CB -0.345 62.499 63.200 -0.594 0.000 0.830 87 S HN 0.813 nan 8.310 nan 0.000 0.473 88 A N 2.007 124.742 122.820 -0.142 0.000 2.455 88 A HA 0.270 4.590 4.320 -0.000 0.000 0.244 88 A C 0.194 177.729 177.584 -0.082 0.000 1.099 88 A CA -0.081 51.920 52.037 -0.060 0.000 0.786 88 A CB -0.305 18.706 19.000 0.018 0.000 1.051 88 A HN 0.619 nan 8.150 nan 0.000 0.508 89 N N 0.453 119.131 118.700 -0.037 0.000 2.511 89 N HA 0.350 5.090 4.740 -0.000 0.000 0.249 89 N C -0.463 175.014 175.510 -0.055 0.000 0.971 89 N CA -0.749 52.276 53.050 -0.042 0.000 0.938 89 N CB 0.478 38.974 38.487 0.015 0.000 1.131 89 N HN 0.490 nan 8.380 nan 0.000 0.505 90 I N 1.811 122.301 120.570 -0.134 0.000 3.112 90 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 90 I C 0.761 176.839 176.117 -0.066 0.000 1.227 90 I CA -0.054 61.147 61.300 -0.164 0.000 1.369 90 I CB 0.260 38.010 38.000 -0.415 0.000 1.376 90 I HN 0.458 nan 8.210 nan 0.000 0.608 91 A N 4.239 127.075 122.820 0.026 0.000 2.491 91 A HA 0.491 4.811 4.320 -0.000 0.000 0.293 91 A C -0.995 176.678 177.584 0.148 0.000 1.047 91 A CA -0.586 51.495 52.037 0.074 0.000 0.735 91 A CB 0.977 19.990 19.000 0.022 0.000 1.281 91 A HN 0.492 nan 8.150 nan 0.000 0.398 92 L N 3.174 124.462 121.223 0.108 0.000 2.513 92 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 92 L C 1.259 178.043 176.870 -0.142 0.000 1.187 92 L CA 0.871 55.653 54.840 -0.097 0.000 0.895 92 L CB 1.206 43.123 42.059 -0.236 0.000 1.147 92 L HN 0.775 nan 8.230 nan 0.000 0.483 93 V N 6.597 126.404 119.914 -0.178 0.000 2.391 93 V HA 0.201 4.321 4.120 -0.000 0.000 0.237 93 V C 0.412 176.385 176.094 -0.202 0.000 1.046 93 V CA 0.529 62.725 62.300 -0.172 0.000 1.053 93 V CB -0.002 31.740 31.823 -0.136 0.000 0.704 93 V HN 0.939 nan 8.190 nan 0.000 0.475 94 L N 0.275 121.400 121.223 -0.164 0.000 2.827 94 L HA -0.179 4.161 4.340 -0.000 0.000 0.637 94 L C -1.282 175.542 176.870 -0.077 0.000 1.007 94 L CA 0.462 55.231 54.840 -0.117 0.000 1.336 94 L CB -1.521 40.440 42.059 -0.164 0.000 1.826 94 L HN 0.421 nan 8.230 nan 0.000 0.871 95 Y N 4.492 124.736 120.300 -0.094 0.000 2.295 95 Y HA 0.385 4.935 4.550 -0.000 0.000 0.331 95 Y C 1.613 177.481 175.900 -0.054 0.000 1.311 95 Y CA -0.293 57.769 58.100 -0.064 0.000 1.430 95 Y CB 0.517 38.946 38.460 -0.051 0.000 1.339 95 Y HN 0.424 nan 8.280 nan 0.000 0.552 96 K N 0.863 121.333 120.400 0.118 0.000 2.591 96 K HA -0.060 4.260 4.320 -0.000 0.000 0.197 96 K C 0.099 176.737 176.600 0.064 0.000 1.026 96 K CA 0.645 56.965 56.287 0.055 0.000 1.127 96 K CB -0.281 32.239 32.500 0.033 0.000 0.871 96 K HN 0.591 nan 8.250 nan 0.000 0.507 97 D N -0.665 119.791 120.400 0.093 0.000 2.398 97 D HA 0.072 4.711 4.640 -0.000 0.000 0.210 97 D C 1.155 177.472 176.300 0.028 0.000 1.094 97 D CA 0.634 54.661 54.000 0.045 0.000 0.839 97 D CB 0.612 41.423 40.800 0.019 0.000 0.963 97 D HN 0.294 nan 8.370 nan 0.000 0.506 98 G N 1.130 109.951 108.800 0.035 0.000 2.383 98 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.229 98 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.229 98 G C 0.374 175.285 174.900 0.018 0.000 1.089 98 G CA 0.285 45.396 45.100 0.018 0.000 0.640 98 G HN 0.485 nan 8.290 nan 0.000 0.510 99 E N 1.677 121.889 120.200 0.021 0.000 2.414 99 E HA 0.357 4.706 4.350 -0.000 0.000 0.263 99 E C 0.681 177.291 176.600 0.017 0.000 1.000 99 E CA -0.340 56.068 56.400 0.013 0.000 0.914 99 E CB 0.371 30.051 29.700 -0.034 0.000 0.948 99 E HN 0.321 nan 8.360 nan 0.000 0.444 100 R N 2.979 123.462 120.500 -0.029 0.000 2.606 100 R HA 0.624 4.964 4.340 -0.000 0.000 0.249 100 R C 0.006 176.240 176.300 -0.111 0.000 1.127 100 R CA -0.663 55.329 56.100 -0.179 0.000 1.133 100 R CB 1.306 31.254 30.300 -0.587 0.000 1.243 100 R HN 0.728 nan 8.270 nan 0.000 0.558 101 R N -0.521 119.839 120.500 -0.234 0.000 3.012 101 R HA 0.190 4.530 4.340 -0.000 0.000 0.287 101 R C -1.642 174.502 176.300 -0.260 0.000 0.990 101 R CA -0.548 55.453 56.100 -0.165 0.000 0.839 101 R CB 0.747 31.057 30.300 0.016 0.000 1.317 101 R HN 0.424 nan 8.270 nan 0.000 0.518 102 Y N 1.170 121.439 120.300 -0.052 0.000 2.457 102 Y HA 0.690 5.239 4.550 -0.000 0.000 0.333 102 Y C 0.278 176.095 175.900 -0.139 0.000 1.119 102 Y CA -0.530 57.506 58.100 -0.106 0.000 1.143 102 Y CB 1.499 39.880 38.460 -0.131 0.000 1.230 102 Y HN 0.330 nan 8.280 nan 0.000 0.469 103 I N 1.758 122.378 120.570 0.084 0.000 2.802 103 I HA 0.094 4.264 4.170 -0.000 0.000 0.298 103 I C -0.050 176.042 176.117 -0.042 0.000 1.176 103 I CA -0.877 60.408 61.300 -0.025 0.000 1.025 103 I CB 2.233 40.233 38.000 -0.000 0.000 1.243 103 I HN 0.385 nan 8.210 nan 0.000 0.424 104 L N 4.175 125.368 121.223 -0.050 0.000 2.261 104 L HA 0.021 4.361 4.340 -0.000 0.000 0.216 104 L C 1.123 178.045 176.870 0.086 0.000 1.114 104 L CA 1.578 56.432 54.840 0.023 0.000 0.777 104 L CB -1.173 40.931 42.059 0.074 0.000 0.910 104 L HN 0.871 nan 8.230 nan 0.000 0.440 105 A N -0.818 122.057 122.820 0.092 0.000 1.524 105 A HA -0.125 4.195 4.320 -0.000 0.000 0.196 105 A C -2.024 175.604 177.584 0.073 0.000 1.263 105 A CA 0.332 52.409 52.037 0.067 0.000 0.624 105 A CB -1.633 17.384 19.000 0.028 0.000 1.151 105 A HN 0.302 nan 8.150 nan 0.000 0.179 106 P HA 0.302 nan 4.420 nan 0.000 0.338 106 P C 1.010 178.272 177.300 -0.063 0.000 1.308 106 P CA -0.334 62.712 63.100 -0.091 0.000 0.753 106 P CB 0.664 32.231 31.700 -0.222 0.000 1.579 107 K N -0.618 119.727 120.400 -0.091 0.000 2.089 107 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 107 K C 1.652 178.232 176.600 -0.034 0.000 1.048 107 K CA 2.035 58.290 56.287 -0.053 0.000 0.926 107 K CB -1.254 31.209 32.500 -0.062 0.000 0.714 107 K HN 0.588 nan 8.250 nan 0.000 0.448 108 G N 1.211 109.989 108.800 -0.035 0.000 3.455 108 G HA2 0.091 4.051 3.960 -0.000 0.000 0.250 108 G HA3 0.091 4.051 3.960 -0.000 0.000 0.250 108 G C 0.697 175.587 174.900 -0.017 0.000 1.071 108 G CA -0.272 44.813 45.100 -0.024 0.000 1.812 108 G HN 0.405 nan 8.290 nan 0.000 0.643 109 L N -1.613 119.603 121.223 -0.012 0.000 2.633 109 L HA 0.283 4.623 4.340 -0.000 0.000 0.235 109 L C 1.124 177.990 176.870 -0.007 0.000 1.163 109 L CA -0.040 54.797 54.840 -0.005 0.000 0.859 109 L CB -0.170 41.892 42.059 0.004 0.000 0.973 109 L HN 0.019 nan 8.230 nan 0.000 0.451 110 K N 2.560 122.952 120.400 -0.012 0.000 2.365 110 K HA -0.002 4.318 4.320 -0.000 0.000 0.268 110 K C 0.452 177.041 176.600 -0.018 0.000 1.173 110 K CA 0.371 56.650 56.287 -0.014 0.000 1.204 110 K CB 0.253 32.743 32.500 -0.017 0.000 0.832 110 K HN 0.500 nan 8.250 nan 0.000 0.481 111 A N 4.053 126.865 122.820 -0.014 0.000 2.899 111 A HA 0.293 4.613 4.320 -0.000 0.000 0.287 111 A C 1.039 178.607 177.584 -0.026 0.000 1.715 111 A CA 0.634 52.660 52.037 -0.019 0.000 1.393 111 A CB -0.403 18.592 19.000 -0.008 0.000 1.070 111 A HN 0.982 nan 8.150 nan 0.000 0.587 112 G N 1.436 110.215 108.800 -0.036 0.000 3.859 112 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.220 112 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.220 112 G C -0.157 174.716 174.900 -0.046 0.000 0.892 112 G CA -0.071 45.005 45.100 -0.040 0.000 0.858 112 G HN 0.551 nan 8.290 nan 0.000 0.625 113 D N 1.137 121.509 120.400 -0.046 0.000 2.349 113 D HA 0.422 5.062 4.640 -0.000 0.000 0.239 113 D C 0.737 176.996 176.300 -0.068 0.000 1.315 113 D CA 0.521 54.492 54.000 -0.049 0.000 0.937 113 D CB 0.396 41.171 40.800 -0.043 0.000 1.133 113 D HN 0.409 nan 8.370 nan 0.000 0.489 114 Q N -0.418 119.341 119.800 -0.069 0.000 2.348 114 Q HA 0.741 5.081 4.340 -0.000 0.000 0.271 114 Q C -0.587 175.354 176.000 -0.098 0.000 1.067 114 Q CA -0.675 55.073 55.803 -0.092 0.000 0.839 114 Q CB 2.477 31.171 28.738 -0.072 0.000 1.354 114 Q HN 0.330 nan 8.270 nan 0.000 0.447 115 I N 0.958 121.441 120.570 -0.145 0.000 2.722 115 I HA 0.358 4.528 4.170 -0.000 0.000 0.295 115 I C -1.027 175.000 176.117 -0.150 0.000 1.161 115 I CA -0.610 60.610 61.300 -0.133 0.000 1.032 115 I CB 2.590 40.502 38.000 -0.146 0.000 1.244 115 I HN 0.506 nan 8.210 nan 0.000 0.421 116 Q N 3.334 123.095 119.800 -0.065 0.000 2.416 116 Q HA 0.638 4.978 4.340 -0.000 0.000 0.281 116 Q C -1.717 174.303 176.000 0.035 0.000 1.067 116 Q CA -0.618 55.180 55.803 -0.008 0.000 0.809 116 Q CB 2.759 31.498 28.738 0.003 0.000 1.418 116 Q HN 0.769 nan 8.270 nan 0.000 0.411 117 S N 0.508 116.257 115.700 0.082 0.000 2.521 117 S HA 1.004 5.473 4.470 -0.000 0.000 0.295 117 S C -0.338 174.298 174.600 0.059 0.000 1.098 117 S CA -0.145 58.098 58.200 0.073 0.000 0.999 117 S CB 1.944 65.202 63.200 0.097 0.000 1.034 117 S HN 0.967 nan 8.310 nan 0.000 0.483 118 G N 0.526 109.350 108.800 0.040 0.000 2.340 118 G HA2 0.358 4.318 3.960 -0.000 0.000 0.298 118 G HA3 0.358 4.318 3.960 -0.000 0.000 0.298 118 G C 0.013 174.924 174.900 0.020 0.000 1.498 118 G CA -0.217 44.900 45.100 0.029 0.000 0.847 118 G HN 0.966 nan 8.290 nan 0.000 0.594 119 V N 0.398 120.320 119.914 0.014 0.000 2.380 119 V HA -0.151 3.969 4.120 -0.000 0.000 0.251 119 V C 2.395 178.494 176.094 0.008 0.000 1.063 119 V CA 3.075 65.380 62.300 0.008 0.000 1.055 119 V CB -0.761 31.065 31.823 0.004 0.000 0.657 119 V HN 0.878 nan 8.190 nan 0.000 0.455 120 D N 0.097 120.502 120.400 0.010 0.000 2.628 120 D HA 0.335 4.975 4.640 -0.000 0.000 0.258 120 D C 1.352 177.658 176.300 0.010 0.000 1.165 120 D CA 0.747 54.752 54.000 0.008 0.000 0.991 120 D CB -0.862 39.943 40.800 0.007 0.000 1.104 120 D HN 0.547 nan 8.370 nan 0.000 0.438 121 A N 0.671 123.499 122.820 0.013 0.000 6.022 121 A HA 0.187 4.507 4.320 -0.000 0.000 0.308 121 A C 0.398 177.987 177.584 0.008 0.000 1.896 121 A CA 1.378 53.423 52.037 0.014 0.000 0.781 121 A CB -1.542 17.470 19.000 0.019 0.000 1.249 121 A HN 1.444 nan 8.150 nan 0.000 0.403 122 A N -1.436 121.388 122.820 0.007 0.000 2.353 122 A HA 0.618 4.938 4.320 -0.000 0.000 0.299 122 A C -0.054 177.533 177.584 0.005 0.000 1.089 122 A CA 0.311 52.350 52.037 0.003 0.000 0.736 122 A CB 0.813 19.812 19.000 -0.002 0.000 1.195 122 A HN 2.099 nan 8.150 nan 0.000 0.447 123 I N 2.966 123.539 120.570 0.005 0.000 2.755 123 I HA 0.151 4.321 4.170 -0.000 0.000 0.303 123 I C 0.031 176.150 176.117 0.003 0.000 1.168 123 I CA 0.754 62.058 61.300 0.007 0.000 1.588 123 I CB -0.531 37.472 38.000 0.005 0.000 1.509 123 I HN 0.595 nan 8.210 nan 0.000 0.734 124 K N 8.938 129.341 120.400 0.005 0.000 2.527 124 K HA 0.555 4.875 4.320 -0.000 0.000 0.260 124 K C -2.878 173.725 176.600 0.005 0.000 0.937 124 K CA -1.820 54.467 56.287 -0.001 0.000 0.826 124 K CB 2.337 34.833 32.500 -0.007 0.000 1.359 124 K HN 0.107 nan 8.250 nan 0.000 0.434 125 P HA 0.021 nan 4.420 nan 0.000 0.262 125 P C 0.383 177.689 177.300 0.011 0.000 1.199 125 P CA 1.213 64.313 63.100 0.000 0.000 0.763 125 P CB 0.631 32.316 31.700 -0.025 0.000 0.790 126 G N 3.092 111.919 108.800 0.046 0.000 2.352 126 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.204 126 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.204 126 G C 0.161 175.085 174.900 0.040 0.000 1.004 126 G CA -0.519 44.609 45.100 0.046 0.000 0.648 126 G HN 0.541 nan 8.290 nan 0.000 0.491 127 N N 1.553 120.273 118.700 0.033 0.000 2.530 127 N HA 0.491 5.231 4.740 -0.000 0.000 0.277 127 N C -0.140 175.399 175.510 0.048 0.000 1.168 127 N CA 0.506 53.573 53.050 0.028 0.000 0.979 127 N CB 1.145 39.642 38.487 0.017 0.000 1.141 127 N HN 0.238 nan 8.380 nan 0.000 0.459 128 T N 1.639 116.221 114.554 0.047 0.000 2.928 128 T HA 0.698 5.048 4.350 -0.000 0.000 0.284 128 T C 0.158 174.883 174.700 0.042 0.000 1.008 128 T CA -0.328 61.802 62.100 0.049 0.000 1.057 128 T CB 0.906 69.806 68.868 0.053 0.000 1.018 128 T HN 0.267 nan 8.240 nan 0.000 0.493 129 L N 2.508 123.753 121.223 0.038 0.000 2.724 129 L HA 0.405 4.745 4.340 -0.000 0.000 0.258 129 L C -2.584 174.300 176.870 0.024 0.000 0.967 129 L CA -1.811 53.047 54.840 0.029 0.000 0.891 129 L CB 2.948 45.023 42.059 0.027 0.000 1.456 129 L HN 0.400 nan 8.230 nan 0.000 0.416 130 P HA 0.209 nan 4.420 nan 0.000 0.287 130 P C 0.315 177.617 177.300 0.003 0.000 1.281 130 P CA -0.393 62.710 63.100 0.005 0.000 0.781 130 P CB 1.062 32.760 31.700 -0.003 0.000 0.903 131 M N 2.125 121.727 119.600 0.002 0.000 2.617 131 M HA -0.175 4.305 4.480 -0.000 0.000 0.258 131 M C 1.908 178.205 176.300 -0.005 0.000 1.067 131 M CA 1.568 56.871 55.300 0.004 0.000 1.057 131 M CB -0.588 32.015 32.600 0.005 0.000 1.397 131 M HN 0.330 nan 8.290 nan 0.000 0.499 132 R N 0.653 121.145 120.500 -0.015 0.000 2.307 132 R HA 0.003 4.343 4.340 -0.000 0.000 0.199 132 R C 0.659 176.954 176.300 -0.008 0.000 1.000 132 R CA 0.887 56.976 56.100 -0.018 0.000 1.023 132 R CB 0.131 30.413 30.300 -0.029 0.000 0.908 132 R HN 0.310 nan 8.270 nan 0.000 0.473 133 N N 0.419 119.118 118.700 -0.002 0.000 2.238 133 N HA 0.130 4.870 4.740 -0.000 0.000 0.235 133 N C -0.592 174.921 175.510 0.006 0.000 1.209 133 N CA -0.059 52.992 53.050 0.002 0.000 0.879 133 N CB 0.950 39.439 38.487 0.003 0.000 1.136 133 N HN 0.274 nan 8.380 nan 0.000 0.517 134 I N -1.670 118.905 120.570 0.008 0.000 2.441 134 I HA 0.606 4.776 4.170 -0.000 0.000 0.295 134 I C -2.700 173.424 176.117 0.011 0.000 0.994 134 I CA -2.361 58.947 61.300 0.012 0.000 1.144 134 I CB 1.569 39.581 38.000 0.020 0.000 1.314 134 I HN -0.317 nan 8.210 nan 0.000 0.445 135 P HA 0.078 nan 4.420 nan 0.000 0.266 135 P C -0.276 177.030 177.300 0.010 0.000 1.215 135 P CA -0.196 62.908 63.100 0.007 0.000 0.763 135 P CB 0.683 32.385 31.700 0.004 0.000 0.806 136 V N 4.068 123.989 119.914 0.011 0.000 2.484 136 V HA 0.188 4.308 4.120 -0.000 0.000 0.276 136 V C 1.621 177.722 176.094 0.012 0.000 0.976 136 V CA 1.905 64.214 62.300 0.014 0.000 1.141 136 V CB -0.888 30.943 31.823 0.013 0.000 0.975 136 V HN 1.044 nan 8.190 nan 0.000 0.466 137 G N 3.105 111.914 108.800 0.015 0.000 2.559 137 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.202 137 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.202 137 G C 0.228 175.130 174.900 0.003 0.000 0.992 137 G CA 0.001 45.107 45.100 0.010 0.000 0.764 137 G HN 0.612 nan 8.290 nan 0.000 0.525 138 S N 1.122 116.827 115.700 0.008 0.000 2.576 138 S HA 0.408 4.878 4.470 -0.000 0.000 0.276 138 S C 1.882 176.485 174.600 0.005 0.000 1.339 138 S CA 0.544 58.746 58.200 0.003 0.000 1.039 138 S CB 1.411 64.619 63.200 0.015 0.000 0.902 138 S HN 0.781 nan 8.310 nan 0.000 0.516 139 T N -0.017 114.522 114.554 -0.025 0.000 2.962 139 T HA 0.027 4.377 4.350 -0.000 0.000 0.270 139 T C 1.000 175.731 174.700 0.052 0.000 1.088 139 T CA 0.559 62.630 62.100 -0.049 0.000 1.127 139 T CB -0.794 67.986 68.868 -0.147 0.000 0.883 139 T HN 0.532 nan 8.240 nan 0.000 0.493 140 V N 0.673 120.626 119.914 0.064 0.000 0.732 140 V HA -0.264 3.856 4.120 -0.000 0.000 0.098 140 V C 0.702 176.918 176.094 0.202 0.000 0.768 140 V CA 1.385 63.755 62.300 0.118 0.000 3.093 140 V CB -1.381 30.514 31.823 0.120 0.000 0.237 140 V HN 0.987 nan 8.190 nan 0.000 0.066 141 H N -0.773 118.348 119.070 0.085 0.000 4.880 141 H HA 0.168 4.724 4.556 -0.000 0.000 0.311 141 H C 0.332 175.716 175.328 0.093 0.000 1.254 141 H CA -0.079 56.026 56.048 0.096 0.000 0.430 141 H CB 0.186 29.994 29.762 0.076 0.000 1.439 141 H HN 0.729 nan 8.280 nan 0.000 0.560 142 N N 2.429 121.001 118.700 -0.215 0.000 2.736 142 N HA 0.041 4.781 4.740 -0.000 0.000 0.307 142 N C -0.831 174.667 175.510 -0.021 0.000 1.212 142 N CA 0.274 53.207 53.050 -0.195 0.000 1.158 142 N CB -0.659 37.633 38.487 -0.326 0.000 1.460 142 N HN 0.293 nan 8.380 nan 0.000 0.514 143 V N 1.407 121.343 119.914 0.036 0.000 3.032 143 V HA -0.022 4.097 4.120 -0.000 0.000 0.307 143 V C 0.876 176.989 176.094 0.031 0.000 1.097 143 V CA 0.104 62.431 62.300 0.045 0.000 1.191 143 V CB 0.571 32.430 31.823 0.060 0.000 0.964 143 V HN 0.522 nan 8.190 nan 0.000 0.494 144 E N 2.951 123.171 120.200 0.033 0.000 2.158 144 E HA 0.342 4.692 4.350 -0.000 0.000 0.271 144 E C 0.512 177.135 176.600 0.037 0.000 0.911 144 E CA -0.658 55.760 56.400 0.030 0.000 0.767 144 E CB 1.374 31.092 29.700 0.031 0.000 1.120 144 E HN 0.620 nan 8.360 nan 0.000 0.405 145 M N 2.208 121.833 119.600 0.041 0.000 2.074 145 M HA -0.018 4.461 4.480 -0.000 0.000 0.259 145 M C 0.769 177.117 176.300 0.079 0.000 1.079 145 M CA 1.472 56.815 55.300 0.071 0.000 1.119 145 M CB -0.349 32.291 32.600 0.068 0.000 1.297 145 M HN 0.306 nan 8.290 nan 0.000 0.416 146 K N 0.651 121.089 120.400 0.063 0.000 2.090 146 K HA 0.180 4.500 4.320 -0.000 0.000 0.250 146 K C -1.849 174.766 176.600 0.025 0.000 1.004 146 K CA -1.461 54.860 56.287 0.056 0.000 0.919 146 K CB 0.149 32.679 32.500 0.051 0.000 1.045 146 K HN 0.044 nan 8.250 nan 0.000 0.471 147 P HA 0.001 nan 4.420 nan 0.000 0.252 147 P C 0.355 177.657 177.300 0.003 0.000 1.265 147 P CA 0.631 63.725 63.100 -0.010 0.000 0.775 147 P CB 0.214 31.894 31.700 -0.033 0.000 1.128 148 G N -0.675 108.133 108.800 0.014 0.000 3.934 148 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.212 148 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.212 148 G C 1.070 175.985 174.900 0.025 0.000 1.126 148 G CA -0.069 45.042 45.100 0.018 0.000 0.877 148 G HN 0.128 nan 8.290 nan 0.000 0.556 149 K N 0.321 120.737 120.400 0.026 0.000 1.973 149 K HA 0.274 4.594 4.320 -0.000 0.000 0.212 149 K C 1.694 178.315 176.600 0.036 0.000 1.047 149 K CA 2.135 58.437 56.287 0.025 0.000 0.937 149 K CB -0.190 32.322 32.500 0.019 0.000 0.721 149 K HN 0.527 nan 8.250 nan 0.000 0.440 150 G N -1.540 107.285 108.800 0.042 0.000 3.290 150 G HA2 0.161 4.121 3.960 -0.000 0.000 0.220 150 G HA3 0.161 4.121 3.960 -0.000 0.000 0.220 150 G C 0.038 174.987 174.900 0.082 0.000 0.940 150 G CA -0.131 45.016 45.100 0.078 0.000 0.884 150 G HN 0.770 nan 8.290 nan 0.000 0.649 151 G N -0.310 108.509 108.800 0.032 0.000 3.172 151 G HA2 0.232 4.192 3.960 -0.000 0.000 0.686 151 G HA3 0.232 4.192 3.960 -0.000 0.000 0.686 151 G C 0.031 174.888 174.900 -0.070 0.000 1.009 151 G CA 0.386 45.494 45.100 0.012 0.000 0.787 151 G HN 1.070 nan 8.290 nan 0.000 0.559 152 Q N 0.658 120.421 119.800 -0.060 0.000 1.982 152 Q HA 0.248 4.588 4.340 -0.000 0.000 0.208 152 Q C 0.865 176.833 176.000 -0.054 0.000 0.751 152 Q CA -0.255 55.489 55.803 -0.100 0.000 0.914 152 Q CB 1.020 29.711 28.738 -0.078 0.000 1.207 152 Q HN 0.582 nan 8.270 nan 0.000 0.433 153 L N 1.198 122.412 121.223 -0.015 0.000 2.343 153 L HA 0.688 5.028 4.340 -0.000 0.000 0.275 153 L C 0.352 177.238 176.870 0.027 0.000 1.056 153 L CA -0.833 54.013 54.840 0.009 0.000 0.804 153 L CB 1.086 43.164 42.059 0.031 0.000 1.203 153 L HN 0.166 nan 8.230 nan 0.000 0.440 154 A N 2.420 125.260 122.820 0.033 0.000 2.091 154 A HA -0.215 4.105 4.320 -0.000 0.000 0.270 154 A C 0.991 178.634 177.584 0.098 0.000 1.368 154 A CA 0.965 53.042 52.037 0.067 0.000 0.745 154 A CB -1.041 18.028 19.000 0.114 0.000 1.173 154 A HN 0.931 nan 8.150 nan 0.000 0.322 155 R N -0.007 120.531 120.500 0.062 0.000 2.373 155 R HA 0.192 4.531 4.340 -0.000 0.000 0.221 155 R C 1.081 177.435 176.300 0.091 0.000 0.893 155 R CA 0.754 56.902 56.100 0.079 0.000 1.049 155 R CB 0.558 30.869 30.300 0.017 0.000 1.119 155 R HN 0.703 nan 8.270 nan 0.000 0.535 156 S N 0.375 116.112 115.700 0.063 0.000 2.632 156 S HA 0.533 5.003 4.470 -0.000 0.000 0.271 156 S C 0.064 174.696 174.600 0.053 0.000 1.260 156 S CA -0.670 57.554 58.200 0.040 0.000 1.010 156 S CB 1.051 64.271 63.200 0.033 0.000 0.965 156 S HN 0.295 nan 8.310 nan 0.000 0.534 157 A N 2.223 125.047 122.820 0.006 0.000 2.584 157 A HA 0.449 4.769 4.320 -0.000 0.000 0.239 157 A C 1.589 179.222 177.584 0.083 0.000 1.043 157 A CA 0.580 52.634 52.037 0.028 0.000 0.756 157 A CB -1.463 17.511 19.000 -0.044 0.000 0.963 157 A HN 2.193 nan 8.150 nan 0.000 0.511 158 G N 1.782 110.636 108.800 0.091 0.000 2.267 158 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 158 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 158 G C 0.729 175.697 174.900 0.112 0.000 0.998 158 G CA 1.289 46.458 45.100 0.115 0.000 0.620 158 G HN 2.271 nan 8.290 nan 0.000 0.529 159 T N -0.311 114.282 114.554 0.065 0.000 2.919 159 T HA 0.617 4.967 4.350 -0.000 0.000 0.302 159 T C -0.120 174.631 174.700 0.085 0.000 1.031 159 T CA 0.546 62.633 62.100 -0.022 0.000 1.127 159 T CB 1.375 70.245 68.868 0.003 0.000 0.952 159 T HN 1.651 nan 8.240 nan 0.000 0.540 160 Y N -0.258 120.083 120.300 0.069 0.000 2.705 160 Y HA 0.766 5.316 4.550 -0.000 0.000 0.332 160 Y C -1.750 174.191 175.900 0.067 0.000 1.221 160 Y CA -1.921 56.223 58.100 0.073 0.000 1.059 160 Y CB 0.737 39.218 38.460 0.035 0.000 1.298 160 Y HN 0.520 nan 8.280 nan 0.000 0.459 161 V N 1.931 122.068 119.914 0.371 0.000 2.623 161 V HA 0.391 4.511 4.120 -0.000 0.000 0.304 161 V C -0.944 175.291 176.094 0.234 0.000 1.054 161 V CA -0.806 61.641 62.300 0.244 0.000 0.882 161 V CB 1.649 33.557 31.823 0.142 0.000 1.002 161 V HN 0.827 nan 8.190 nan 0.000 0.424 162 Q N 3.959 123.886 119.800 0.212 0.000 2.230 162 Q HA 0.574 4.914 4.340 -0.000 0.000 0.253 162 Q C -0.844 175.210 176.000 0.089 0.000 0.919 162 Q CA -0.667 55.216 55.803 0.132 0.000 0.908 162 Q CB 2.215 31.030 28.738 0.129 0.000 1.245 162 Q HN 0.524 nan 8.270 nan 0.000 0.437 163 I N 3.112 123.720 120.570 0.063 0.000 2.325 163 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 163 I C 0.760 176.901 176.117 0.039 0.000 1.019 163 I CA 0.073 61.402 61.300 0.049 0.000 1.302 163 I CB 1.121 39.145 38.000 0.039 0.000 1.401 163 I HN 0.575 nan 8.210 nan 0.000 0.485 164 V N 5.206 125.143 119.914 0.038 0.000 2.949 164 V HA 0.378 4.498 4.120 -0.000 0.000 0.245 164 V C 0.773 176.882 176.094 0.025 0.000 1.086 164 V CA 0.709 63.028 62.300 0.031 0.000 1.097 164 V CB 0.167 32.009 31.823 0.032 0.000 0.762 164 V HN 0.869 nan 8.190 nan 0.000 0.470 165 A N 0.795 123.631 122.820 0.026 0.000 2.597 165 A HA 0.739 5.058 4.320 -0.000 0.000 0.292 165 A C -0.304 177.295 177.584 0.025 0.000 1.057 165 A CA -0.611 51.440 52.037 0.022 0.000 0.674 165 A CB 1.020 20.031 19.000 0.019 0.000 1.278 165 A HN 0.360 nan 8.150 nan 0.000 0.416 166 R N 0.668 121.181 120.500 0.022 0.000 2.727 166 R HA 0.295 4.635 4.340 -0.000 0.000 0.410 166 R C -1.470 174.846 176.300 0.027 0.000 1.101 166 R CA -0.554 55.561 56.100 0.023 0.000 1.045 166 R CB 0.103 30.410 30.300 0.013 0.000 1.380 166 R HN 0.445 nan 8.270 nan 0.000 0.587 167 D N 2.419 122.837 120.400 0.030 0.000 2.380 167 D HA 0.203 4.843 4.640 -0.000 0.000 0.270 167 D C 1.035 177.360 176.300 0.043 0.000 1.363 167 D CA 1.734 55.751 54.000 0.027 0.000 1.057 167 D CB 0.674 41.484 40.800 0.017 0.000 1.096 167 D HN 0.652 nan 8.370 nan 0.000 0.524 168 G N 1.557 110.380 108.800 0.039 0.000 2.512 168 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.210 168 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.210 168 G C 0.718 175.652 174.900 0.057 0.000 1.295 168 G CA -0.105 45.027 45.100 0.053 0.000 0.934 168 G HN 0.553 nan 8.290 nan 0.000 0.554 169 A N -0.879 121.989 122.820 0.080 0.000 2.248 169 A HA 0.501 4.821 4.320 -0.000 0.000 0.210 169 A C 0.558 178.069 177.584 -0.122 0.000 1.174 169 A CA 1.506 53.539 52.037 -0.007 0.000 0.750 169 A CB -0.351 18.646 19.000 -0.005 0.000 0.780 169 A HN 0.951 nan 8.150 nan 0.000 0.478 170 Y N -2.691 117.570 120.300 -0.064 0.000 2.524 170 Y HA 0.556 5.106 4.550 -0.000 0.000 0.344 170 Y C -0.182 175.679 175.900 -0.064 0.000 1.012 170 Y CA -0.979 57.068 58.100 -0.089 0.000 1.068 170 Y CB 2.090 40.467 38.460 -0.139 0.000 1.249 170 Y HN -0.176 nan 8.280 nan 0.000 0.468 171 V N 1.527 121.493 119.914 0.088 0.000 2.487 171 V HA 0.379 4.499 4.120 -0.000 0.000 0.298 171 V C -0.437 175.692 176.094 0.059 0.000 1.028 171 V CA -0.800 61.531 62.300 0.051 0.000 0.860 171 V CB 1.945 33.778 31.823 0.017 0.000 0.991 171 V HN 0.797 nan 8.190 nan 0.000 0.427 172 T N 7.107 121.689 114.554 0.046 0.000 2.749 172 T HA 0.647 4.997 4.350 -0.000 0.000 0.287 172 T C -0.735 173.990 174.700 0.042 0.000 0.970 172 T CA -0.542 61.581 62.100 0.039 0.000 0.980 172 T CB 0.130 69.013 68.868 0.025 0.000 0.924 172 T HN 0.477 nan 8.240 nan 0.000 0.456 173 L N 3.017 124.270 121.223 0.049 0.000 2.341 173 L HA 0.678 5.018 4.340 -0.000 0.000 0.267 173 L C -0.064 176.840 176.870 0.058 0.000 1.009 173 L CA -1.349 53.525 54.840 0.057 0.000 0.819 173 L CB 1.398 43.496 42.059 0.064 0.000 1.323 173 L HN 0.723 nan 8.230 nan 0.000 0.425 174 R N 2.278 122.817 120.500 0.066 0.000 2.233 174 R HA 0.588 4.928 4.340 -0.000 0.000 0.334 174 R C -0.378 175.959 176.300 0.063 0.000 1.037 174 R CA -0.500 55.637 56.100 0.061 0.000 0.920 174 R CB 0.378 30.718 30.300 0.066 0.000 1.137 174 R HN 0.725 nan 8.270 nan 0.000 0.492 175 L N 2.790 124.037 121.223 0.039 0.000 2.444 175 L HA 0.152 4.492 4.340 -0.000 0.000 0.251 175 L C 1.794 178.642 176.870 -0.038 0.000 1.247 175 L CA -0.645 54.202 54.840 0.012 0.000 0.825 175 L CB 0.189 42.255 42.059 0.011 0.000 1.129 175 L HN 0.561 nan 8.230 nan 0.000 0.527 176 R N 0.406 120.843 120.500 -0.105 0.000 2.152 176 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 176 R C 2.108 178.353 176.300 -0.091 0.000 1.117 176 R CA 1.519 57.511 56.100 -0.181 0.000 0.981 176 R CB -0.398 29.774 30.300 -0.213 0.000 0.870 176 R HN 0.834 nan 8.270 nan 0.000 0.451 177 S N -1.139 114.533 115.700 -0.047 0.000 2.607 177 S HA 0.074 4.544 4.470 -0.000 0.000 0.224 177 S C 1.488 176.083 174.600 -0.008 0.000 0.969 177 S CA 0.614 58.801 58.200 -0.022 0.000 0.927 177 S CB 0.322 63.516 63.200 -0.010 0.000 0.772 177 S HN 0.485 nan 8.310 nan 0.000 0.533 178 G N 1.179 109.976 108.800 -0.005 0.000 2.225 178 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 178 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 178 G C -0.080 174.831 174.900 0.018 0.000 0.988 178 G CA 0.293 45.400 45.100 0.011 0.000 0.625 178 G HN 0.705 nan 8.290 nan 0.000 0.527 179 E N 0.706 120.916 120.200 0.016 0.000 2.398 179 E HA 0.403 4.753 4.350 -0.000 0.000 0.263 179 E C 0.396 177.014 176.600 0.030 0.000 1.046 179 E CA -0.379 56.034 56.400 0.022 0.000 0.908 179 E CB 0.149 29.863 29.700 0.022 0.000 0.963 179 E HN 0.145 nan 8.360 nan 0.000 0.431 180 M N 3.869 123.488 119.600 0.031 0.000 2.157 180 M HA 0.341 4.821 4.480 -0.000 0.000 0.354 180 M C -0.152 176.174 176.300 0.043 0.000 1.170 180 M CA -0.162 55.159 55.300 0.035 0.000 1.060 180 M CB 1.056 33.673 32.600 0.028 0.000 1.615 180 M HN 0.415 nan 8.290 nan 0.000 0.460 181 R N 2.354 122.885 120.500 0.050 0.000 2.574 181 R HA 0.413 4.753 4.340 -0.000 0.000 0.288 181 R C -1.032 175.301 176.300 0.055 0.000 1.004 181 R CA -0.564 55.577 56.100 0.068 0.000 0.895 181 R CB 2.220 32.572 30.300 0.088 0.000 1.191 181 R HN 0.655 nan 8.270 nan 0.000 0.444 182 K N 2.804 123.222 120.400 0.030 0.000 2.262 182 K HA 0.142 4.462 4.320 -0.000 0.000 0.282 182 K C 0.586 177.193 176.600 0.011 0.000 1.066 182 K CA -0.220 56.063 56.287 -0.006 0.000 0.901 182 K CB 2.213 34.627 32.500 -0.144 0.000 1.089 182 K HN 0.280 nan 8.250 nan 0.000 0.476 183 V N 2.654 122.619 119.914 0.084 0.000 2.523 183 V HA 0.040 4.159 4.120 -0.000 0.000 0.226 183 V C 0.791 176.891 176.094 0.010 0.000 1.107 183 V CA 1.426 63.768 62.300 0.071 0.000 1.121 183 V CB 0.215 32.068 31.823 0.051 0.000 0.753 183 V HN 0.975 nan 8.190 nan 0.000 0.497 184 E N -2.905 117.202 120.200 -0.155 0.000 1.728 184 E HA 0.147 4.497 4.350 -0.000 0.000 0.184 184 E C 0.817 177.192 176.600 -0.375 0.000 0.835 184 E CA 0.907 56.953 56.400 -0.590 0.000 1.178 184 E CB 0.494 29.927 29.700 -0.446 0.000 3.283 184 E HN 0.766 nan 8.360 nan 0.000 0.662 185 A N 1.173 123.893 122.820 -0.167 0.000 1.693 185 A HA -0.317 4.002 4.320 -0.000 0.000 0.227 185 A C 1.137 178.669 177.584 -0.087 0.000 0.457 185 A CA 2.158 54.135 52.037 -0.101 0.000 1.106 185 A CB -1.954 16.983 19.000 -0.105 0.000 1.453 185 A HN 0.269 nan 8.150 nan 0.000 0.714 186 D N 0.510 120.837 120.400 -0.122 0.000 2.403 186 D HA 0.051 4.691 4.640 -0.000 0.000 0.227 186 D C 0.586 176.854 176.300 -0.053 0.000 0.995 186 D CA 1.146 55.096 54.000 -0.083 0.000 0.928 186 D CB -0.837 39.903 40.800 -0.099 0.000 0.887 186 D HN 0.730 nan 8.370 nan 0.000 0.529 187 C N 1.416 120.686 119.300 -0.051 0.000 2.514 187 C HA 0.433 4.893 4.460 -0.000 0.000 0.392 187 C C 1.229 176.219 174.990 -0.001 0.000 1.294 187 C CA -1.274 57.733 59.018 -0.019 0.000 1.957 187 C CB 0.215 27.948 27.740 -0.011 0.000 2.541 187 C HN 0.070 nan 8.230 nan 0.000 0.569 188 R N 1.416 121.922 120.500 0.011 0.000 2.840 188 R HA 0.472 4.812 4.340 -0.000 0.000 0.282 188 R C 0.829 177.146 176.300 0.028 0.000 1.133 188 R CA 0.919 57.031 56.100 0.021 0.000 1.208 188 R CB 0.121 30.438 30.300 0.028 0.000 1.160 188 R HN 0.939 nan 8.270 nan 0.000 0.576 189 A N -1.122 121.720 122.820 0.035 0.000 2.487 189 A HA 0.154 4.474 4.320 -0.000 0.000 0.192 189 A C 0.039 177.656 177.584 0.055 0.000 1.709 189 A CA 0.385 52.449 52.037 0.044 0.000 1.105 189 A CB -1.272 17.759 19.000 0.052 0.000 1.081 189 A HN 1.032 nan 8.150 nan 0.000 0.445 190 T N -1.855 112.731 114.554 0.052 0.000 0.541 190 T HA -0.034 4.316 4.350 -0.000 0.000 0.774 190 T C -0.362 174.408 174.700 0.117 0.000 0.992 190 T CA 1.124 63.269 62.100 0.075 0.000 4.077 190 T CB -1.079 67.819 68.868 0.051 0.000 2.303 190 T HN 1.951 nan 8.240 nan 0.000 0.398 191 L N 0.881 122.199 121.223 0.159 0.000 2.513 191 L HA 0.706 5.045 4.340 -0.000 0.000 0.261 191 L C 0.118 177.051 176.870 0.104 0.000 0.945 191 L CA 1.501 56.418 54.840 0.129 0.000 0.848 191 L CB 1.497 43.596 42.059 0.066 0.000 1.334 191 L HN 2.443 nan 8.230 nan 0.000 0.407 192 G N 2.845 111.672 108.800 0.046 0.000 2.770 192 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.686 192 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.686 192 G C -0.938 173.819 174.900 -0.237 0.000 1.180 192 G CA -0.678 44.377 45.100 -0.075 0.000 0.767 192 G HN 0.785 nan 8.290 nan 0.000 0.646 193 E N -0.189 119.906 120.200 -0.176 0.000 2.502 193 E HA 0.223 4.573 4.350 -0.000 0.000 0.261 193 E C 1.132 177.539 176.600 -0.321 0.000 0.974 193 E CA 0.195 56.509 56.400 -0.143 0.000 0.936 193 E CB 1.530 31.191 29.700 -0.065 0.000 0.926 193 E HN 0.839 nan 8.360 nan 0.000 0.459 194 V N 3.752 123.483 119.914 -0.305 0.000 2.963 194 V HA 0.186 4.306 4.120 -0.000 0.000 0.306 194 V C 1.005 177.064 176.094 -0.058 0.000 1.077 194 V CA 0.570 62.729 62.300 -0.235 0.000 1.124 194 V CB 0.987 32.895 31.823 0.142 0.000 0.987 194 V HN 0.772 nan 8.190 nan 0.000 0.487 195 G N 3.759 112.547 108.800 -0.020 0.000 2.518 195 G HA2 0.107 4.067 3.960 -0.000 0.000 0.284 195 G HA3 0.107 4.067 3.960 -0.000 0.000 0.284 195 G C 0.685 175.606 174.900 0.035 0.000 1.362 195 G CA 0.631 45.736 45.100 0.007 0.000 1.065 195 G HN 1.166 nan 8.290 nan 0.000 0.561 196 N N -1.816 116.911 118.700 0.044 0.000 3.921 196 N HA -0.378 4.362 4.740 -0.000 0.000 0.220 196 N C 1.870 177.432 175.510 0.087 0.000 0.235 196 N CA 3.805 56.899 53.050 0.073 0.000 2.805 196 N CB -1.402 37.132 38.487 0.079 0.000 1.351 196 N HN 1.995 nan 8.380 nan 0.000 0.341 197 A N -0.099 122.784 122.820 0.105 0.000 2.066 197 A HA -0.347 3.972 4.320 -0.000 0.000 0.231 197 A C 1.050 178.700 177.584 0.110 0.000 0.465 197 A CA 2.886 54.986 52.037 0.105 0.000 1.110 197 A CB -2.239 16.808 19.000 0.078 0.000 1.434 197 A HN 0.896 nan 8.150 nan 0.000 0.706 198 E N -0.234 120.027 120.200 0.101 0.000 2.416 198 E HA 0.111 4.461 4.350 -0.000 0.000 0.189 198 E C 1.052 177.718 176.600 0.110 0.000 1.091 198 E CA 0.648 57.098 56.400 0.084 0.000 0.889 198 E CB -0.418 29.321 29.700 0.064 0.000 1.015 198 E HN 0.921 nan 8.360 nan 0.000 0.479 199 H N 2.150 121.250 119.070 0.049 0.000 2.521 199 H HA -0.017 4.539 4.556 -0.000 0.000 0.286 199 H C 1.819 177.178 175.328 0.051 0.000 1.034 199 H CA 1.730 57.811 56.048 0.056 0.000 1.278 199 H CB 0.101 29.899 29.762 0.060 0.000 1.386 199 H HN 0.414 nan 8.280 nan 0.000 0.567 200 M N -1.420 118.120 119.600 -0.099 0.000 2.428 200 M HA 0.119 4.599 4.480 -0.000 0.000 0.239 200 M C 0.578 176.832 176.300 -0.076 0.000 1.121 200 M CA 0.377 55.590 55.300 -0.145 0.000 1.019 200 M CB 0.466 33.035 32.600 -0.051 0.000 1.485 200 M HN 0.082 nan 8.290 nan 0.000 0.484 201 L N 1.094 122.296 121.223 -0.035 0.000 2.376 201 L HA 0.149 4.489 4.340 -0.000 0.000 0.219 201 L C 1.420 178.281 176.870 -0.015 0.000 1.133 201 L CA 0.782 55.616 54.840 -0.010 0.000 0.816 201 L CB -0.977 41.090 42.059 0.012 0.000 0.933 201 L HN 0.472 nan 8.230 nan 0.000 0.449 202 R N -0.837 119.638 120.500 -0.041 0.000 2.873 202 R HA -0.018 4.322 4.340 -0.000 0.000 0.267 202 R C 0.779 177.070 176.300 -0.016 0.000 1.009 202 R CA 0.389 56.474 56.100 -0.025 0.000 1.152 202 R CB 0.870 31.134 30.300 -0.060 0.000 1.047 202 R HN -0.074 nan 8.270 nan 0.000 0.470 203 V N 3.800 123.720 119.914 0.011 0.000 3.443 203 V HA 0.058 4.177 4.120 -0.000 0.000 0.277 203 V C 1.053 177.161 176.094 0.023 0.000 1.648 203 V CA 0.376 62.685 62.300 0.016 0.000 1.058 203 V CB -0.245 31.600 31.823 0.037 0.000 0.877 203 V HN 0.988 nan 8.190 nan 0.000 0.417 204 L N 0.135 121.383 121.223 0.041 0.000 3.519 204 L HA -0.376 3.964 4.340 -0.000 0.000 0.056 204 L C 1.691 178.594 176.870 0.055 0.000 4.396 204 L CA 1.790 56.663 54.840 0.055 0.000 0.548 204 L CB -1.869 40.201 42.059 0.018 0.000 3.530 204 L HN 0.720 nan 8.230 nan 0.000 0.816 205 G N -0.140 108.677 108.800 0.027 0.000 3.102 205 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.200 205 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.200 205 G C -0.002 174.890 174.900 -0.014 0.000 1.685 205 G CA 0.527 45.650 45.100 0.038 0.000 1.299 205 G HN 0.729 nan 8.290 nan 0.000 0.576 206 K N 0.051 120.421 120.400 -0.050 0.000 2.279 206 K HA 0.890 5.210 4.320 -0.000 0.000 0.238 206 K C 1.391 177.892 176.600 -0.163 0.000 1.084 206 K CA 0.063 56.291 56.287 -0.099 0.000 0.885 206 K CB 1.605 34.049 32.500 -0.094 0.000 1.319 206 K HN 0.814 nan 8.250 nan 0.000 0.494 207 A N 0.412 123.130 122.820 -0.171 0.000 1.969 207 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 207 A C 2.088 179.480 177.584 -0.319 0.000 1.169 207 A CA 1.786 53.709 52.037 -0.190 0.000 0.635 207 A CB -1.438 17.479 19.000 -0.138 0.000 0.810 207 A HN 0.889 nan 8.150 nan 0.000 0.445 208 G N -0.310 108.220 108.800 -0.449 0.000 2.450 208 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.220 208 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.220 208 G C 1.687 175.690 174.900 -1.494 0.000 1.130 208 G CA 1.336 45.922 45.100 -0.856 0.000 0.760 208 G HN 0.768 nan 8.290 nan 0.000 0.557 209 A N 1.052 123.291 122.820 -0.969 0.000 1.940 209 A HA 0.207 4.526 4.320 -0.000 0.000 0.219 209 A C 2.763 180.124 177.584 -0.372 0.000 1.176 209 A CA 2.389 54.080 52.037 -0.578 0.000 0.631 209 A CB -0.635 18.306 19.000 -0.097 0.000 0.814 209 A HN 0.766 nan 8.150 nan 0.000 0.446 210 A N -1.185 121.460 122.820 -0.292 0.000 1.935 210 A HA 0.017 4.336 4.320 -0.000 0.000 0.214 210 A C 2.208 179.727 177.584 -0.108 0.000 1.178 210 A CA 0.998 52.962 52.037 -0.121 0.000 0.640 210 A CB -0.330 18.617 19.000 -0.089 0.000 0.825 210 A HN 0.338 nan 8.150 nan 0.000 0.447 211 R N -0.108 120.261 120.500 -0.219 0.000 2.088 211 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 211 R C 1.787 178.114 176.300 0.045 0.000 1.136 211 R CA 1.752 57.790 56.100 -0.103 0.000 0.926 211 R CB -1.352 28.862 30.300 -0.144 0.000 0.837 211 R HN 0.909 nan 8.270 nan 0.000 0.429 212 W N 0.711 122.046 121.300 0.057 0.000 3.109 212 W HA 0.145 4.805 4.660 -0.000 0.000 0.242 212 W C 1.014 177.589 176.519 0.093 0.000 1.318 212 W CA -0.514 56.874 57.345 0.073 0.000 1.491 212 W CB -0.769 28.740 29.460 0.082 0.000 1.120 212 W HN -0.048 nan 8.180 nan 0.000 0.715 213 R N 0.672 121.401 120.500 0.382 0.000 2.397 213 R HA 0.304 4.644 4.340 -0.000 0.000 0.241 213 R C 1.563 177.981 176.300 0.195 0.000 0.914 213 R CA 0.698 56.983 56.100 0.309 0.000 1.071 213 R CB -0.012 30.430 30.300 0.236 0.000 1.116 213 R HN 0.190 nan 8.270 nan 0.000 0.524 214 G N 0.332 109.233 108.800 0.169 0.000 2.204 214 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.244 214 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.244 214 G C -0.586 174.375 174.900 0.103 0.000 1.062 214 G CA 0.154 45.330 45.100 0.125 0.000 0.798 214 G HN 0.135 nan 8.290 nan 0.000 0.496 215 V N 1.440 121.407 119.914 0.088 0.000 2.380 215 V HA 0.513 4.633 4.120 -0.000 0.000 0.286 215 V C 0.515 176.649 176.094 0.067 0.000 1.015 215 V CA -1.416 60.932 62.300 0.079 0.000 0.834 215 V CB 1.316 33.174 31.823 0.057 0.000 1.009 215 V HN 0.363 nan 8.190 nan 0.000 0.428 216 R N 4.786 125.346 120.500 0.100 0.000 2.615 216 R HA 0.414 4.754 4.340 -0.000 0.000 0.270 216 R C -2.282 174.086 176.300 0.114 0.000 1.081 216 R CA -1.887 54.269 56.100 0.093 0.000 1.154 216 R CB 0.616 30.973 30.300 0.095 0.000 1.063 216 R HN 0.413 nan 8.270 nan 0.000 0.519 217 P HA 0.019 nan 4.420 nan 0.000 0.269 217 P C -0.634 176.744 177.300 0.131 0.000 1.217 217 P CA 0.054 63.187 63.100 0.054 0.000 0.783 217 P CB 0.440 32.158 31.700 0.029 0.000 0.898 218 T N 0.981 115.543 114.554 0.014 0.000 2.791 218 T HA 0.308 4.658 4.350 -0.000 0.000 0.288 218 T C -0.079 174.636 174.700 0.025 0.000 0.999 218 T CA -0.475 61.612 62.100 -0.022 0.000 0.952 218 T CB 0.683 69.323 68.868 -0.380 0.000 0.938 218 T HN 0.084 nan 8.240 nan 0.000 0.444 219 V N 4.807 124.776 119.914 0.092 0.000 2.461 219 V HA 0.340 4.459 4.120 -0.000 0.000 0.275 219 V C 0.652 176.764 176.094 0.030 0.000 1.047 219 V CA -0.950 61.377 62.300 0.046 0.000 0.955 219 V CB 0.482 32.331 31.823 0.043 0.000 0.988 219 V HN 0.738 nan 8.190 nan 0.000 0.471 220 R N 3.189 123.688 120.500 -0.001 0.000 2.543 220 R HA 0.328 4.668 4.340 -0.000 0.000 0.277 220 R C 1.581 177.818 176.300 -0.104 0.000 1.074 220 R CA 0.426 56.510 56.100 -0.025 0.000 1.076 220 R CB 0.303 30.605 30.300 0.003 0.000 0.993 220 R HN 0.867 nan 8.270 nan 0.000 0.459 221 G N 0.418 109.045 108.800 -0.290 0.000 2.433 221 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 221 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 221 G C 1.293 176.010 174.900 -0.306 0.000 1.186 221 G CA 1.242 45.927 45.100 -0.692 0.000 0.779 221 G HN 0.631 nan 8.290 nan 0.000 0.543 222 T N 0.770 115.251 114.554 -0.122 0.000 3.052 222 T HA 0.136 4.486 4.350 -0.000 0.000 0.270 222 T C 1.672 176.335 174.700 -0.062 0.000 1.147 222 T CA 1.527 63.565 62.100 -0.103 0.000 1.089 222 T CB -0.369 68.535 68.868 0.060 0.000 0.875 222 T HN 0.337 nan 8.240 nan 0.000 0.541 223 A N 0.293 123.079 122.820 -0.057 0.000 2.713 223 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 223 A C 0.454 178.015 177.584 -0.038 0.000 1.255 223 A CA -0.560 51.457 52.037 -0.034 0.000 0.955 223 A CB -0.064 18.925 19.000 -0.018 0.000 1.149 223 A HN 0.539 nan 8.150 nan 0.000 0.538 224 M N -1.346 118.223 119.600 -0.051 0.000 2.828 224 M HA 0.404 4.884 4.480 -0.000 0.000 0.284 224 M C -1.116 175.165 176.300 -0.032 0.000 1.166 224 M CA -0.882 54.398 55.300 -0.033 0.000 0.770 224 M CB 0.861 33.449 32.600 -0.021 0.000 1.741 224 M HN 0.157 nan 8.290 nan 0.000 0.443 225 N N -0.073 118.613 118.700 -0.022 0.000 2.319 225 N HA 0.386 5.126 4.740 -0.000 0.000 0.305 225 N C -2.302 173.195 175.510 -0.020 0.000 1.103 225 N CA -1.280 51.756 53.050 -0.024 0.000 0.815 225 N CB 1.365 39.839 38.487 -0.021 0.000 1.288 225 N HN 0.174 nan 8.380 nan 0.000 0.493 226 P HA -0.312 nan 4.420 nan 0.000 0.224 226 P C 1.414 178.699 177.300 -0.026 0.000 1.153 226 P CA 1.686 64.774 63.100 -0.021 0.000 0.947 226 P CB 0.065 31.752 31.700 -0.022 0.000 0.790 227 V N -2.669 117.227 119.914 -0.030 0.000 2.469 227 V HA -0.215 3.905 4.120 -0.000 0.000 0.251 227 V C 1.559 177.617 176.094 -0.061 0.000 1.064 227 V CA 2.448 64.723 62.300 -0.041 0.000 1.066 227 V CB -1.394 30.409 31.823 -0.034 0.000 0.667 227 V HN 0.045 nan 8.190 nan 0.000 0.461 228 D N -1.215 119.156 120.400 -0.049 0.000 2.305 228 D HA 0.112 4.752 4.640 -0.000 0.000 0.206 228 D C 0.688 176.943 176.300 -0.075 0.000 0.974 228 D CA 1.011 54.973 54.000 -0.063 0.000 0.871 228 D CB 0.069 40.849 40.800 -0.032 0.000 0.947 228 D HN 0.654 nan 8.370 nan 0.000 0.516 229 H N -1.459 117.516 119.070 -0.157 0.000 3.112 229 H HA 0.151 4.707 4.556 -0.000 0.000 0.347 229 H C -2.225 173.009 175.328 -0.157 0.000 1.188 229 H CA -1.164 54.759 56.048 -0.208 0.000 1.240 229 H CB 2.378 32.009 29.762 -0.218 0.000 1.920 229 H HN -0.351 nan 8.280 nan 0.000 0.535 230 P HA -0.118 nan 4.420 nan 0.000 0.220 230 P C 0.597 178.023 177.300 0.210 0.000 1.144 230 P CA 1.472 64.638 63.100 0.110 0.000 0.800 230 P CB 0.281 32.027 31.700 0.076 0.000 0.772 231 H N -1.922 117.182 119.070 0.056 0.000 2.455 231 H HA 0.174 4.730 4.556 -0.000 0.000 0.333 231 H C 1.713 176.879 175.328 -0.270 0.000 1.180 231 H CA 0.174 56.035 56.048 -0.312 0.000 1.738 231 H CB -0.821 28.596 29.762 -0.574 0.000 1.548 231 H HN 0.040 nan 8.280 nan 0.000 0.642 232 G N 0.123 108.863 108.800 -0.101 0.000 2.634 232 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.309 232 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.309 232 G C 0.479 175.310 174.900 -0.116 0.000 1.265 232 G CA 0.405 45.449 45.100 -0.093 0.000 0.998 232 G HN 1.392 nan 8.290 nan 0.000 0.551 233 G N -1.224 107.530 108.800 -0.077 0.000 3.429 233 G HA2 0.448 4.408 3.960 -0.000 0.000 0.605 233 G HA3 0.448 4.408 3.960 -0.000 0.000 0.605 233 G C 0.973 175.842 174.900 -0.052 0.000 0.973 233 G CA 0.691 45.750 45.100 -0.069 0.000 0.774 233 G HN 2.274 nan 8.290 nan 0.000 0.422 234 G N 0.102 108.881 108.800 -0.035 0.000 2.489 234 G HA2 0.653 4.613 3.960 -0.000 0.000 0.271 234 G HA3 0.653 4.613 3.960 -0.000 0.000 0.271 234 G C 0.481 175.369 174.900 -0.020 0.000 1.427 234 G CA 0.781 45.865 45.100 -0.026 0.000 1.057 234 G HN 1.683 nan 8.290 nan 0.000 0.532 235 E N -1.841 118.350 120.200 -0.014 0.000 2.264 235 E HA 0.003 4.353 4.350 -0.000 0.000 0.223 235 E C 0.384 176.979 176.600 -0.007 0.000 1.220 235 E CA 1.737 58.131 56.400 -0.010 0.000 0.692 235 E CB -1.673 28.020 29.700 -0.011 0.000 1.203 235 E HN 2.213 nan 8.360 nan 0.000 0.384 236 G N 1.346 110.142 108.800 -0.006 0.000 2.694 236 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.247 236 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.247 236 G C 0.700 175.603 174.900 0.004 0.000 0.989 236 G CA 0.377 45.476 45.100 -0.002 0.000 1.252 236 G HN 0.412 nan 8.290 nan 0.000 0.483 237 R N 0.420 120.924 120.500 0.007 0.000 3.176 237 R HA -0.364 3.976 4.340 -0.000 0.000 0.242 237 R C 1.166 177.484 176.300 0.031 0.000 0.813 237 R CA 2.156 58.270 56.100 0.023 0.000 1.271 237 R CB -1.832 28.486 30.300 0.029 0.000 0.686 237 R HN 1.825 nan 8.270 nan 0.000 0.571 238 N N -1.524 117.202 118.700 0.042 0.000 5.649 238 N HA -0.202 4.538 4.740 -0.000 0.000 0.376 238 N C -0.022 175.558 175.510 0.117 0.000 1.050 238 N CA 1.586 54.667 53.050 0.051 0.000 2.496 238 N CB -0.487 38.003 38.487 0.004 0.000 0.593 238 N HN 0.437 nan 8.380 nan 0.000 0.707 239 F N -1.454 118.448 119.950 -0.082 0.000 1.946 239 F HA 0.470 4.997 4.527 -0.000 0.000 0.228 239 F C 1.668 177.394 175.800 -0.125 0.000 1.291 239 F CA 1.803 59.729 58.000 -0.124 0.000 1.163 239 F CB -0.498 38.413 39.000 -0.147 0.000 2.105 239 F HN 0.794 nan 8.300 nan 0.000 0.103 240 G N 1.386 110.382 108.800 0.327 0.000 3.329 240 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 240 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 240 G C 0.078 175.018 174.900 0.067 0.000 1.358 240 G CA 0.270 45.433 45.100 0.104 0.000 0.856 240 G HN 0.583 nan 8.290 nan 0.000 0.551 241 K N 1.519 121.934 120.400 0.024 0.000 2.457 241 K HA 0.428 4.748 4.320 -0.000 0.000 0.269 241 K C 0.349 177.000 176.600 0.085 0.000 0.969 241 K CA 0.378 56.663 56.287 -0.005 0.000 0.921 241 K CB 0.028 32.477 32.500 -0.084 0.000 0.940 241 K HN 0.691 nan 8.250 nan 0.000 0.517 242 H N 0.192 119.351 119.070 0.148 0.000 2.511 242 H HA 0.191 4.747 4.556 -0.000 0.000 0.346 242 H C -2.094 173.382 175.328 0.248 0.000 1.128 242 H CA -1.702 54.446 56.048 0.166 0.000 1.342 242 H CB 0.692 30.523 29.762 0.116 0.000 1.470 242 H HN 0.388 nan 8.280 nan 0.000 0.546 243 P HA -0.030 nan 4.420 nan 0.000 0.262 243 P C -1.212 176.346 177.300 0.430 0.000 1.199 243 P CA 0.291 63.646 63.100 0.424 0.000 0.763 243 P CB 0.344 32.197 31.700 0.254 0.000 0.790 244 V N 0.333 120.590 119.914 0.570 0.000 2.971 244 V HA 0.654 4.774 4.120 -0.000 0.000 0.309 244 V C -0.125 176.088 176.094 0.199 0.000 1.130 244 V CA -1.065 61.426 62.300 0.319 0.000 0.964 244 V CB 1.592 33.582 31.823 0.277 0.000 1.029 244 V HN 0.517 nan 8.190 nan 0.000 0.427 245 T N 0.405 115.062 114.554 0.172 0.000 2.870 245 T HA 0.368 4.718 4.350 -0.000 0.000 0.300 245 T C -1.410 173.308 174.700 0.029 0.000 0.989 245 T CA -0.909 61.297 62.100 0.177 0.000 1.139 245 T CB 0.783 69.818 68.868 0.278 0.000 0.920 245 T HN 0.652 nan 8.240 nan 0.000 0.537 246 P HA -0.197 nan 4.420 nan 0.000 0.230 246 P C 0.402 177.159 177.300 -0.905 0.000 1.153 246 P CA 1.694 64.137 63.100 -1.095 0.000 0.891 246 P CB -0.056 30.755 31.700 -1.483 0.000 0.773 247 W N -1.279 119.915 121.300 -0.177 0.000 3.086 247 W HA 0.458 5.118 4.660 -0.000 0.000 0.436 247 W C 0.675 177.156 176.519 -0.064 0.000 0.939 247 W CA -0.042 57.237 57.345 -0.110 0.000 2.108 247 W CB -0.593 28.823 29.460 -0.074 0.000 1.093 247 W HN 0.024 nan 8.180 nan 0.000 0.783 248 G N 1.640 110.478 108.800 0.064 0.000 2.296 248 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.263 248 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.263 248 G C -0.345 174.630 174.900 0.125 0.000 0.887 248 G CA 0.297 45.452 45.100 0.092 0.000 1.318 248 G HN 0.217 nan 8.290 nan 0.000 0.403 249 V N 2.875 122.873 119.914 0.140 0.000 2.864 249 V HA 0.231 4.351 4.120 -0.000 0.000 0.378 249 V C 0.574 176.734 176.094 0.109 0.000 1.346 249 V CA 0.024 62.392 62.300 0.114 0.000 1.328 249 V CB 0.380 32.272 31.823 0.114 0.000 1.361 249 V HN 1.228 nan 8.190 nan 0.000 0.641 250 Q N -1.126 118.749 119.800 0.124 0.000 2.434 250 Q HA -0.254 4.086 4.340 -0.000 0.000 0.268 250 Q C 0.667 176.740 176.000 0.123 0.000 1.273 250 Q CA 1.215 57.092 55.803 0.124 0.000 0.861 250 Q CB -1.891 26.884 28.738 0.061 0.000 0.952 250 Q HN 0.577 nan 8.270 nan 0.000 0.301 251 T N 1.642 116.293 114.554 0.162 0.000 2.569 251 T HA -0.161 4.189 4.350 -0.000 0.000 0.263 251 T C 0.519 175.282 174.700 0.104 0.000 1.074 251 T CA 1.781 63.966 62.100 0.142 0.000 1.176 251 T CB -0.001 68.972 68.868 0.174 0.000 0.863 251 T HN 0.488 nan 8.240 nan 0.000 0.410 252 K N 1.309 121.772 120.400 0.105 0.000 2.412 252 K HA 0.421 4.741 4.320 -0.000 0.000 0.281 252 K C 0.980 177.613 176.600 0.055 0.000 1.027 252 K CA 0.744 57.074 56.287 0.072 0.000 0.989 252 K CB 0.108 32.648 32.500 0.067 0.000 0.935 252 K HN 0.595 nan 8.250 nan 0.000 0.475 253 G N 1.619 110.442 108.800 0.040 0.000 2.545 253 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.240 253 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.240 253 G C -0.738 174.177 174.900 0.025 0.000 1.172 253 G CA -0.211 44.905 45.100 0.027 0.000 0.949 253 G HN 0.657 nan 8.290 nan 0.000 0.574 254 K N -1.753 118.657 120.400 0.017 0.000 1.929 254 K HA -0.190 4.130 4.320 -0.000 0.000 0.545 254 K C 1.064 177.671 176.600 0.012 0.000 1.695 254 K CA 1.850 58.146 56.287 0.014 0.000 1.020 254 K CB -0.725 31.788 32.500 0.023 0.000 1.614 254 K HN 0.839 nan 8.250 nan 0.000 0.730 255 K N -0.884 119.521 120.400 0.008 0.000 2.585 255 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 255 K C 0.822 177.423 176.600 0.002 0.000 1.403 255 K CA 1.988 58.278 56.287 0.005 0.000 1.021 255 K CB -0.043 32.457 32.500 0.000 0.000 1.558 255 K HN 0.922 nan 8.250 nan 0.000 0.524 256 T N -1.635 112.919 114.554 -0.000 0.000 10.732 256 T HA -0.305 4.045 4.350 -0.000 0.000 0.396 256 T C 0.445 175.137 174.700 -0.015 0.000 1.605 256 T CA 1.519 63.615 62.100 -0.007 0.000 2.571 256 T CB -1.352 67.514 68.868 -0.004 0.000 2.779 256 T HN 0.217 nan 8.240 nan 0.000 1.025 257 R N 2.490 122.983 120.500 -0.012 0.000 2.590 257 R HA 0.566 4.906 4.340 -0.000 0.000 0.274 257 R C -0.386 175.902 176.300 -0.019 0.000 1.061 257 R CA 0.843 56.933 56.100 -0.017 0.000 1.081 257 R CB 0.819 31.112 30.300 -0.012 0.000 0.984 257 R HN 0.613 nan 8.270 nan 0.000 0.448 258 S N 2.364 118.049 115.700 -0.026 0.000 2.560 258 S HA 0.331 4.801 4.470 -0.000 0.000 0.283 258 S C -0.850 173.729 174.600 -0.035 0.000 1.141 258 S CA -0.683 57.501 58.200 -0.028 0.000 0.902 258 S CB 1.136 64.319 63.200 -0.027 0.000 1.104 258 S HN 0.863 nan 8.310 nan 0.000 0.454 259 N N 1.710 120.387 118.700 -0.038 0.000 2.587 259 N HA 0.080 4.819 4.740 -0.000 0.000 0.341 259 N C -0.435 175.045 175.510 -0.050 0.000 0.585 259 N CA 0.648 53.668 53.050 -0.050 0.000 1.401 259 N CB -0.096 38.355 38.487 -0.060 0.000 1.700 259 N HN 0.734 nan 8.380 nan 0.000 1.698 260 K N -0.109 120.262 120.400 -0.047 0.000 3.529 260 K HA -0.231 4.089 4.320 -0.000 0.000 0.313 260 K C 0.958 177.523 176.600 -0.057 0.000 1.316 260 K CA 1.610 57.872 56.287 -0.042 0.000 0.988 260 K CB -0.904 31.578 32.500 -0.031 0.000 1.252 260 K HN 0.383 nan 8.250 nan 0.000 0.438 261 R N 1.367 121.816 120.500 -0.084 0.000 2.308 261 R HA 0.008 4.348 4.340 -0.000 0.000 0.202 261 R C 1.539 177.711 176.300 -0.213 0.000 0.898 261 R CA 1.511 57.540 56.100 -0.118 0.000 1.046 261 R CB 0.466 30.702 30.300 -0.107 0.000 1.026 261 R HN 0.333 nan 8.270 nan 0.000 0.512 262 T N -3.965 110.465 114.554 -0.207 0.000 3.016 262 T HA 0.132 4.482 4.350 -0.000 0.000 0.271 262 T C 0.506 175.123 174.700 -0.138 0.000 0.968 262 T CA -0.229 61.677 62.100 -0.324 0.000 0.891 262 T CB 0.336 69.040 68.868 -0.273 0.000 1.149 262 T HN -0.044 nan 8.240 nan 0.000 0.524 263 D N 2.566 122.928 120.400 -0.064 0.000 2.311 263 D HA -0.061 4.579 4.640 -0.000 0.000 0.212 263 D C 1.812 178.140 176.300 0.046 0.000 0.972 263 D CA 1.074 55.072 54.000 -0.004 0.000 0.887 263 D CB -0.078 40.716 40.800 -0.010 0.000 0.915 263 D HN 0.612 nan 8.370 nan 0.000 0.497 264 K N 0.160 120.604 120.400 0.073 0.000 2.288 264 K HA -0.025 4.294 4.320 -0.000 0.000 0.201 264 K C 1.412 178.196 176.600 0.306 0.000 1.048 264 K CA 0.883 57.263 56.287 0.155 0.000 0.956 264 K CB -0.458 32.141 32.500 0.166 0.000 0.746 264 K HN 0.202 nan 8.250 nan 0.000 0.461 265 F N 0.369 120.288 119.950 -0.051 0.000 2.664 265 F HA 0.284 4.810 4.527 -0.000 0.000 0.296 265 F C 0.530 176.315 175.800 -0.025 0.000 1.125 265 F CA -0.712 57.262 58.000 -0.044 0.000 1.444 265 F CB 0.376 39.376 39.000 -0.000 0.000 1.114 265 F HN -0.144 nan 8.300 nan 0.000 0.576 266 I N 0.663 121.333 120.570 0.165 0.000 2.365 266 I HA 0.060 4.230 4.170 -0.000 0.000 0.291 266 I C 0.714 176.860 176.117 0.049 0.000 1.004 266 I CA -0.340 61.012 61.300 0.088 0.000 1.311 266 I CB 1.707 39.743 38.000 0.061 0.000 1.401 266 I HN -0.140 nan 8.210 nan 0.000 0.491 267 V N 4.968 124.902 119.914 0.034 0.000 2.690 267 V HA 0.147 4.267 4.120 -0.000 0.000 0.240 267 V C 0.811 176.915 176.094 0.017 0.000 1.078 267 V CA 0.462 62.772 62.300 0.017 0.000 1.102 267 V CB -0.220 31.608 31.823 0.010 0.000 0.800 267 V HN 0.726 nan 8.190 nan 0.000 0.479 268 R N 1.086 121.598 120.500 0.021 0.000 2.500 268 R HA 0.347 4.687 4.340 -0.000 0.000 0.299 268 R C -0.332 175.980 176.300 0.020 0.000 1.038 268 R CA -0.630 55.480 56.100 0.018 0.000 0.903 268 R CB 1.145 31.455 30.300 0.017 0.000 1.177 268 R HN 0.208 nan 8.270 nan 0.000 0.455 269 R N 2.161 122.671 120.500 0.017 0.000 2.861 269 R HA -0.020 4.320 4.340 -0.000 0.000 0.268 269 R C 0.183 176.491 176.300 0.014 0.000 1.027 269 R CA -0.084 56.025 56.100 0.015 0.000 1.163 269 R CB 0.267 30.574 30.300 0.012 0.000 1.060 269 R HN 0.563 nan 8.270 nan 0.000 0.483 270 R N 1.532 122.039 120.500 0.013 0.000 2.586 270 R HA -0.018 4.322 4.340 -0.000 0.000 0.346 270 R C -0.761 175.545 176.300 0.010 0.000 1.044 270 R CA 0.553 56.660 56.100 0.011 0.000 1.004 270 R CB 0.047 30.352 30.300 0.008 0.000 0.968 270 R HN 0.431 nan 8.270 nan 0.000 0.438 271 S N 0.000 115.707 115.700 0.011 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.206 58.200 0.011 0.000 1.107 271 S CB 0.000 63.207 63.200 0.011 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517