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 2qbk_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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 V N 0.407 120.337 119.914 0.027 0.000 2.256 2 V HA 0.345 4.465 4.120 -0.000 0.000 0.240 2 V C 1.085 177.194 176.094 0.024 0.000 1.036 2 V CA 0.898 63.213 62.300 0.025 0.000 1.008 2 V CB -1.688 30.147 31.823 0.020 0.000 0.648 2 V HN 2.205 nan 8.190 nan 0.000 0.453 3 V N 1.099 121.024 119.914 0.019 0.000 3.550 3 V HA -0.154 3.966 4.120 -0.000 0.000 0.505 3 V C 0.838 176.942 176.094 0.017 0.000 0.682 3 V CA 0.949 63.260 62.300 0.017 0.000 2.053 3 V CB -1.045 30.790 31.823 0.020 0.000 2.480 3 V HN 0.802 nan 8.190 nan 0.000 0.509 4 K N 1.873 122.279 120.400 0.011 0.000 3.073 4 K HA 0.612 4.932 4.320 -0.000 0.000 0.232 4 K C 0.213 176.820 176.600 0.011 0.000 1.135 4 K CA 0.753 57.045 56.287 0.008 0.000 1.428 4 K CB 0.364 32.862 32.500 -0.003 0.000 1.921 4 K HN 0.970 nan 8.250 nan 0.000 0.546 5 C N 1.363 120.665 119.300 0.003 0.000 3.252 5 C HA 0.132 4.592 4.460 -0.000 0.000 0.447 5 C C -1.227 173.761 174.990 -0.003 0.000 0.926 5 C CA -1.259 57.763 59.018 0.008 0.000 1.211 5 C CB 0.902 28.655 27.740 0.022 0.000 1.616 5 C HN 0.465 nan 8.230 nan 0.000 0.626 6 K N 3.353 123.753 120.400 -0.001 0.000 2.491 6 K HA 0.089 4.409 4.320 -0.000 0.000 0.279 6 K C -2.142 174.454 176.600 -0.007 0.000 1.026 6 K CA -0.698 55.585 56.287 -0.007 0.000 1.070 6 K CB 0.525 33.024 32.500 -0.002 0.000 0.887 6 K HN 0.346 nan 8.250 nan 0.000 0.481 7 P HA -0.019 nan 4.420 nan 0.000 0.246 7 P C 0.646 177.944 177.300 -0.004 0.000 1.675 7 P CA 0.368 63.457 63.100 -0.018 0.000 0.908 7 P CB -0.354 31.325 31.700 -0.035 0.000 1.890 8 T N -3.387 111.169 114.554 0.004 0.000 3.113 8 T HA 0.036 4.386 4.350 -0.000 0.000 0.263 8 T C 0.602 175.310 174.700 0.013 0.000 1.143 8 T CA 0.619 62.724 62.100 0.008 0.000 1.090 8 T CB -0.441 68.433 68.868 0.011 0.000 0.922 8 T HN 0.304 nan 8.240 nan 0.000 0.521 9 S N -0.051 115.659 115.700 0.017 0.000 2.622 9 S HA 0.460 4.930 4.470 -0.000 0.000 0.275 9 S C -3.529 171.089 174.600 0.030 0.000 1.112 9 S CA -1.345 56.868 58.200 0.021 0.000 0.837 9 S CB 1.110 64.325 63.200 0.025 0.000 1.082 9 S HN 0.088 nan 8.310 nan 0.000 0.456 10 P HA 0.413 nan 4.420 nan 0.000 0.271 10 P C 0.974 178.297 177.300 0.040 0.000 1.220 10 P CA 1.374 64.498 63.100 0.040 0.000 0.768 10 P CB 0.322 32.038 31.700 0.027 0.000 0.848 11 G N 2.720 111.557 108.800 0.061 0.000 2.132 11 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.234 11 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.234 11 G C 0.834 175.765 174.900 0.051 0.000 0.989 11 G CA -0.145 44.975 45.100 0.034 0.000 0.676 11 G HN 0.605 nan 8.290 nan 0.000 0.522 12 R N -0.520 120.025 120.500 0.075 0.000 2.636 12 R HA 0.122 4.462 4.340 -0.000 0.000 0.259 12 R C 2.271 178.604 176.300 0.055 0.000 0.970 12 R CA 0.704 56.844 56.100 0.066 0.000 1.107 12 R CB -0.085 30.246 30.300 0.052 0.000 1.687 12 R HN 0.567 nan 8.270 nan 0.000 0.527 13 R N -0.815 119.718 120.500 0.056 0.000 2.189 13 R HA -0.025 4.315 4.340 -0.000 0.000 0.218 13 R C 0.545 176.770 176.300 -0.125 0.000 1.074 13 R CA 1.615 57.694 56.100 -0.036 0.000 0.991 13 R CB -0.207 30.052 30.300 -0.069 0.000 0.883 13 R HN 0.174 nan 8.270 nan 0.000 0.457 14 H N 0.261 119.329 119.070 -0.002 0.000 2.516 14 H HA 0.233 4.789 4.556 -0.000 0.000 0.284 14 H C 0.280 175.608 175.328 0.000 0.000 0.999 14 H CA 0.371 56.416 56.048 -0.004 0.000 1.303 14 H CB 0.357 30.112 29.762 -0.012 0.000 1.452 14 H HN -0.130 nan 8.280 nan 0.000 0.530 15 V N 1.909 121.897 119.914 0.124 0.000 2.877 15 V HA -0.112 4.008 4.120 -0.000 0.000 0.294 15 V C 0.148 176.276 176.094 0.057 0.000 1.280 15 V CA 0.666 63.014 62.300 0.080 0.000 1.372 15 V CB 0.071 31.940 31.823 0.077 0.000 0.867 15 V HN 0.104 nan 8.190 nan 0.000 0.513 16 V N 5.500 125.444 119.914 0.050 0.000 2.558 16 V HA 0.224 4.344 4.120 -0.000 0.000 0.261 16 V C 0.316 176.430 176.094 0.034 0.000 0.958 16 V CA -0.975 61.346 62.300 0.035 0.000 0.852 16 V CB 0.832 32.671 31.823 0.027 0.000 1.067 16 V HN 0.969 nan 8.190 nan 0.000 0.468 17 K N 1.664 122.089 120.400 0.043 0.000 2.410 17 K HA 0.457 4.777 4.320 -0.000 0.000 0.259 17 K C -0.051 176.574 176.600 0.040 0.000 1.099 17 K CA -0.124 56.193 56.287 0.049 0.000 0.844 17 K CB 0.582 33.114 32.500 0.052 0.000 1.096 17 K HN 0.332 nan 8.250 nan 0.000 0.504 18 V N 0.991 120.938 119.914 0.054 0.000 2.707 18 V HA 0.223 4.343 4.120 -0.000 0.000 0.271 18 V C -1.568 174.571 176.094 0.075 0.000 1.013 18 V CA -0.759 61.576 62.300 0.059 0.000 0.908 18 V CB 1.257 33.117 31.823 0.062 0.000 1.051 18 V HN 0.492 nan 8.190 nan 0.000 0.476 19 V N 3.332 123.281 119.914 0.058 0.000 2.370 19 V HA 0.704 4.824 4.120 -0.000 0.000 0.283 19 V C -0.133 175.995 176.094 0.057 0.000 1.023 19 V CA -0.360 61.974 62.300 0.056 0.000 0.857 19 V CB 1.557 33.402 31.823 0.036 0.000 0.985 19 V HN 0.834 nan 8.190 nan 0.000 0.443 20 N N 6.600 125.342 118.700 0.070 0.000 2.851 20 N HA 0.465 5.205 4.740 -0.000 0.000 0.248 20 N C -1.052 174.494 175.510 0.059 0.000 1.221 20 N CA -2.135 50.954 53.050 0.065 0.000 0.847 20 N CB 1.499 40.034 38.487 0.080 0.000 1.150 20 N HN 0.486 nan 8.380 nan 0.000 0.507 21 P HA -0.249 nan 4.420 nan 0.000 0.218 21 P C 0.293 177.619 177.300 0.043 0.000 1.147 21 P CA 1.311 64.433 63.100 0.035 0.000 0.827 21 P CB 0.174 31.889 31.700 0.025 0.000 0.778 22 E N -1.179 119.049 120.200 0.046 0.000 2.505 22 E HA 0.028 4.378 4.350 -0.000 0.000 0.197 22 E C 0.125 176.766 176.600 0.069 0.000 1.111 22 E CA -0.198 56.231 56.400 0.049 0.000 0.887 22 E CB -0.402 29.321 29.700 0.039 0.000 0.913 22 E HN 0.161 nan 8.360 nan 0.000 0.517 23 L N 2.016 123.289 121.223 0.083 0.000 2.309 23 L HA 0.219 4.559 4.340 -0.000 0.000 0.282 23 L C 0.042 176.999 176.870 0.145 0.000 1.036 23 L CA -0.945 53.967 54.840 0.120 0.000 0.806 23 L CB 1.102 43.243 42.059 0.137 0.000 1.220 23 L HN 0.190 nan 8.230 nan 0.000 0.429 24 H N 2.690 121.794 119.070 0.057 0.000 3.119 24 H HA -0.059 4.497 4.556 -0.000 0.000 0.334 24 H C 0.328 175.675 175.328 0.032 0.000 1.042 24 H CA 1.206 57.283 56.048 0.048 0.000 1.354 24 H CB 0.680 30.483 29.762 0.067 0.000 1.285 24 H HN 0.551 nan 8.280 nan 0.000 0.601 25 K N 2.688 122.869 120.400 -0.365 0.000 2.412 25 K HA 0.201 4.521 4.320 -0.000 0.000 0.202 25 K C 1.111 177.412 176.600 -0.498 0.000 1.102 25 K CA 0.346 56.436 56.287 -0.328 0.000 1.027 25 K CB 1.213 33.630 32.500 -0.137 0.000 0.931 25 K HN 0.671 nan 8.250 nan 0.000 0.557 26 G N 1.376 109.542 108.800 -1.058 0.000 2.773 26 G HA2 0.259 4.219 3.960 -0.000 0.000 0.186 26 G HA3 0.259 4.219 3.960 -0.000 0.000 0.186 26 G C -0.666 174.038 174.900 -0.328 0.000 1.411 26 G CA -0.327 44.459 45.100 -0.524 0.000 1.054 26 G HN -0.064 nan 8.290 nan 0.000 0.579 27 K N 0.894 121.324 120.400 0.050 0.000 2.123 27 K HA 0.437 4.757 4.320 -0.000 0.000 0.248 27 K C -2.176 174.610 176.600 0.310 0.000 0.969 27 K CA -1.381 54.989 56.287 0.138 0.000 0.882 27 K CB 1.828 34.384 32.500 0.093 0.000 1.080 27 K HN 0.261 nan 8.250 nan 0.000 0.441 28 P HA 0.023 nan 4.420 nan 0.000 0.276 28 P C -0.532 176.944 177.300 0.294 0.000 1.252 28 P CA -0.406 62.883 63.100 0.314 0.000 0.802 28 P CB 0.406 32.277 31.700 0.285 0.000 1.035 29 F N 1.699 121.723 119.950 0.123 0.000 2.563 29 F HA 0.149 4.676 4.527 0.000 0.000 0.323 29 F C 1.662 177.487 175.800 0.042 0.000 1.297 29 F CA -0.380 57.630 58.000 0.016 0.000 1.026 29 F CB -1.286 37.634 39.000 -0.134 0.000 1.410 29 F HN 0.491 nan 8.300 nan 0.000 0.656 30 A N 6.079 128.852 122.820 -0.078 0.000 1.942 30 A HA -0.248 4.072 4.320 -0.000 0.000 0.227 30 A C -0.542 176.894 177.584 -0.247 0.000 1.445 30 A CA 1.981 53.938 52.037 -0.133 0.000 0.704 30 A CB -2.394 16.537 19.000 -0.115 0.000 0.841 30 A HN 0.611 nan 8.150 nan 0.000 0.495 31 P HA 0.129 nan 4.420 nan 0.000 0.301 31 P C -0.200 176.928 177.300 -0.287 0.000 1.560 31 P CA 0.855 63.681 63.100 -0.457 0.000 0.784 31 P CB -0.529 30.774 31.700 -0.661 0.000 1.715 32 L N -0.578 120.576 121.223 -0.115 0.000 3.447 32 L HA 0.304 4.644 4.340 -0.000 0.000 0.353 32 L C -0.021 176.915 176.870 0.111 0.000 1.338 32 L CA 0.015 54.890 54.840 0.059 0.000 0.899 32 L CB 0.329 42.492 42.059 0.173 0.000 1.332 32 L HN -0.043 nan 8.230 nan 0.000 0.608 33 L N 0.282 121.544 121.223 0.064 0.000 2.277 33 L HA 0.671 5.011 4.340 -0.000 0.000 0.254 33 L C -0.758 176.168 176.870 0.093 0.000 1.044 33 L CA -0.615 54.274 54.840 0.081 0.000 0.842 33 L CB 2.290 44.382 42.059 0.055 0.000 1.422 33 L HN 0.123 nan 8.230 nan 0.000 0.422 34 E N 0.239 120.512 120.200 0.121 0.000 2.667 34 E HA 0.223 4.573 4.350 -0.000 0.000 0.386 34 E C -0.855 175.798 176.600 0.087 0.000 1.000 34 E CA -0.808 55.650 56.400 0.096 0.000 0.722 34 E CB 0.896 30.660 29.700 0.107 0.000 1.529 34 E HN 0.431 nan 8.360 nan 0.000 0.390 35 K N 1.426 121.860 120.400 0.056 0.000 2.284 35 K HA -0.286 4.034 4.320 -0.000 0.000 0.253 35 K C -0.005 176.629 176.600 0.056 0.000 1.569 35 K CA 1.734 58.045 56.287 0.041 0.000 0.772 35 K CB -0.757 31.757 32.500 0.024 0.000 0.801 35 K HN 0.828 nan 8.250 nan 0.000 0.913 36 N N -2.185 116.535 118.700 0.033 0.000 2.523 36 N HA -0.104 4.636 4.740 -0.000 0.000 0.294 36 N C -1.572 173.946 175.510 0.013 0.000 0.764 36 N CA 1.317 54.385 53.050 0.031 0.000 1.116 36 N CB -0.167 38.354 38.487 0.056 0.000 2.231 36 N HN 0.636 nan 8.380 nan 0.000 1.362 37 S N 1.947 117.657 115.700 0.017 0.000 3.098 37 S HA -0.093 4.377 4.470 -0.000 0.000 0.805 37 S C -0.480 174.131 174.600 0.018 0.000 0.883 37 S CA 0.092 58.300 58.200 0.014 0.000 1.384 37 S CB -0.558 62.647 63.200 0.008 0.000 1.040 37 S HN 0.418 nan 8.310 nan 0.000 0.525 38 K N 2.054 122.470 120.400 0.026 0.000 2.455 38 K HA 0.179 4.499 4.320 -0.000 0.000 0.269 38 K C 1.656 178.271 176.600 0.025 0.000 0.972 38 K CA 0.515 56.822 56.287 0.033 0.000 0.938 38 K CB 0.270 32.796 32.500 0.044 0.000 0.931 38 K HN 0.870 nan 8.250 nan 0.000 0.507 39 S N -0.589 115.126 115.700 0.026 0.000 2.524 39 S HA 0.112 4.582 4.470 -0.000 0.000 0.222 39 S C 1.246 175.860 174.600 0.023 0.000 1.040 39 S CA 0.425 58.636 58.200 0.018 0.000 0.915 39 S CB 0.109 63.316 63.200 0.011 0.000 0.831 39 S HN 0.825 nan 8.310 nan 0.000 0.492 40 G N 1.640 110.460 108.800 0.033 0.000 2.203 40 G HA2 0.014 3.974 3.960 -0.000 0.000 0.263 40 G HA3 0.014 3.974 3.960 -0.000 0.000 0.263 40 G C 1.178 176.097 174.900 0.032 0.000 1.012 40 G CA 0.459 45.581 45.100 0.038 0.000 0.749 40 G HN 1.857 nan 8.290 nan 0.000 0.512 41 G N -1.698 107.117 108.800 0.025 0.000 2.203 41 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.263 41 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.263 41 G C 0.601 175.506 174.900 0.009 0.000 1.012 41 G CA 1.389 46.498 45.100 0.015 0.000 0.749 41 G HN 0.964 nan 8.290 nan 0.000 0.512 42 R N -0.300 120.206 120.500 0.010 0.000 2.583 42 R HA 0.632 4.972 4.340 -0.000 0.000 0.268 42 R C 0.891 177.190 176.300 -0.001 0.000 1.101 42 R CA -0.163 55.942 56.100 0.007 0.000 1.180 42 R CB 0.308 30.614 30.300 0.011 0.000 1.128 42 R HN 0.474 nan 8.270 nan 0.000 0.568 43 N N -1.125 117.573 118.700 -0.002 0.000 2.776 43 N HA 0.167 4.907 4.740 -0.000 0.000 0.319 43 N C 0.167 175.673 175.510 -0.007 0.000 1.316 43 N CA -0.805 52.240 53.050 -0.009 0.000 0.890 43 N CB 0.730 39.210 38.487 -0.011 0.000 1.165 43 N HN 0.382 nan 8.380 nan 0.000 0.596 44 N N 0.533 119.227 118.700 -0.010 0.000 2.331 44 N HA -0.082 4.658 4.740 -0.000 0.000 0.180 44 N C 0.186 175.694 175.510 -0.005 0.000 1.019 44 N CA 0.865 53.910 53.050 -0.008 0.000 0.881 44 N CB -0.417 38.063 38.487 -0.010 0.000 0.972 44 N HN 0.488 nan 8.380 nan 0.000 0.435 45 N N 0.291 118.988 118.700 -0.004 0.000 2.398 45 N HA 0.055 4.795 4.740 -0.000 0.000 0.188 45 N C 1.078 176.589 175.510 0.002 0.000 1.122 45 N CA 0.764 53.813 53.050 -0.001 0.000 0.866 45 N CB 0.493 38.979 38.487 -0.002 0.000 0.970 45 N HN 0.298 nan 8.380 nan 0.000 0.462 46 G N 1.115 109.917 108.800 0.003 0.000 2.157 46 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 46 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 46 G C 0.018 174.924 174.900 0.010 0.000 0.979 46 G CA -0.298 44.806 45.100 0.007 0.000 0.650 46 G HN 0.309 nan 8.290 nan 0.000 0.529 47 R N -0.282 120.223 120.500 0.008 0.000 2.459 47 R HA 0.523 4.863 4.340 -0.000 0.000 0.281 47 R C 0.661 176.968 176.300 0.013 0.000 1.050 47 R CA -0.744 55.364 56.100 0.013 0.000 1.055 47 R CB 0.904 31.212 30.300 0.013 0.000 1.045 47 R HN 0.254 nan 8.270 nan 0.000 0.495 48 I N 3.271 123.854 120.570 0.022 0.000 2.389 48 I HA -0.072 4.098 4.170 -0.000 0.000 0.295 48 I C 1.834 177.961 176.117 0.018 0.000 1.117 48 I CA 0.140 61.453 61.300 0.021 0.000 1.317 48 I CB 0.724 38.743 38.000 0.031 0.000 1.431 48 I HN 0.827 nan 8.210 nan 0.000 0.521 49 T N 0.708 115.260 114.554 -0.003 0.000 2.851 49 T HA -0.047 4.303 4.350 -0.000 0.000 0.262 49 T C 0.952 175.631 174.700 -0.036 0.000 1.043 49 T CA 0.766 62.849 62.100 -0.027 0.000 1.140 49 T CB -0.036 68.807 68.868 -0.041 0.000 0.872 49 T HN 0.435 nan 8.240 nan 0.000 0.446 50 T N 2.655 117.191 114.554 -0.029 0.000 2.833 50 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 50 T C 0.049 174.715 174.700 -0.057 0.000 1.015 50 T CA -0.776 61.297 62.100 -0.045 0.000 0.963 50 T CB 1.522 70.368 68.868 -0.038 0.000 0.955 50 T HN 0.312 nan 8.240 nan 0.000 0.449 51 R N 1.397 121.822 120.500 -0.124 0.000 3.213 51 R HA 0.133 4.473 4.340 -0.000 0.000 0.284 51 R C -0.084 176.104 176.300 -0.186 0.000 1.096 51 R CA -0.295 55.679 56.100 -0.210 0.000 1.168 51 R CB -0.205 29.820 30.300 -0.458 0.000 1.133 51 R HN 0.810 nan 8.270 nan 0.000 0.540 52 H N -0.894 118.210 119.070 0.057 0.000 2.458 52 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 52 H C -0.782 174.573 175.328 0.045 0.000 0.859 52 H CA 0.350 56.426 56.048 0.046 0.000 0.974 52 H CB -1.185 28.605 29.762 0.046 0.000 1.584 52 H HN 0.413 nan 8.280 nan 0.000 0.307 53 I N 1.216 121.871 120.570 0.141 0.000 2.718 53 I HA 0.499 4.669 4.170 -0.000 0.000 0.285 53 I C -0.064 176.101 176.117 0.081 0.000 1.680 53 I CA 0.859 62.218 61.300 0.098 0.000 1.068 53 I CB 1.206 39.249 38.000 0.071 0.000 1.544 53 I HN 0.788 nan 8.210 nan 0.000 0.443 54 G N 3.627 112.476 108.800 0.081 0.000 2.367 54 G HA2 0.562 4.522 3.960 -0.000 0.000 0.272 54 G HA3 0.562 4.522 3.960 -0.000 0.000 0.272 54 G C 0.424 175.376 174.900 0.086 0.000 1.271 54 G CA 0.123 45.268 45.100 0.075 0.000 0.893 54 G HN 1.816 nan 8.290 nan 0.000 0.485 55 G N -0.240 108.611 108.800 0.084 0.000 2.702 55 G HA2 0.357 4.317 3.960 -0.000 0.000 0.342 55 G HA3 0.357 4.317 3.960 -0.000 0.000 0.342 55 G C 2.039 177.016 174.900 0.128 0.000 1.258 55 G CA 2.523 47.685 45.100 0.102 0.000 0.990 55 G HN 3.048 nan 8.290 nan 0.000 0.548 56 G N -1.649 107.248 108.800 0.162 0.000 2.804 56 G HA2 0.143 4.103 3.960 -0.000 0.000 0.230 56 G HA3 0.143 4.103 3.960 -0.000 0.000 0.230 56 G C 0.126 175.167 174.900 0.235 0.000 1.386 56 G CA 1.111 46.331 45.100 0.201 0.000 0.875 56 G HN 2.095 nan 8.290 nan 0.000 0.557 57 H N 0.114 119.246 119.070 0.104 0.000 2.689 57 H HA 0.567 5.123 4.556 -0.000 0.000 0.240 57 H C 1.859 177.221 175.328 0.056 0.000 1.561 57 H CA 0.587 56.672 56.048 0.061 0.000 1.600 57 H CB 0.535 30.318 29.762 0.035 0.000 1.620 57 H HN 0.522 nan 8.280 nan 0.000 0.865 58 K N -0.129 120.059 120.400 -0.352 0.000 2.098 58 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 58 K C -0.476 176.040 176.600 -0.140 0.000 1.051 58 K CA 0.834 56.963 56.287 -0.264 0.000 0.957 58 K CB -0.052 32.201 32.500 -0.413 0.000 0.738 58 K HN 0.648 nan 8.250 nan 0.000 0.447 59 Q N -0.723 118.980 119.800 -0.162 0.000 2.981 59 Q HA -0.193 4.147 4.340 -0.000 0.000 0.086 59 Q C -1.428 174.576 176.000 0.008 0.000 1.576 59 Q CA 0.632 56.425 55.803 -0.017 0.000 0.394 59 Q CB -0.935 27.836 28.738 0.055 0.000 0.614 59 Q HN 0.436 nan 8.270 nan 0.000 0.320 60 A N 4.521 127.355 122.820 0.023 0.000 2.360 60 A HA 0.452 4.772 4.320 -0.000 0.000 0.309 60 A C -0.820 176.819 177.584 0.091 0.000 1.311 60 A CA -0.480 51.589 52.037 0.053 0.000 0.805 60 A CB 0.478 19.491 19.000 0.021 0.000 1.144 60 A HN 0.588 nan 8.150 nan 0.000 0.486 61 Y N 2.268 122.576 120.300 0.012 0.000 2.890 61 Y HA 0.035 4.585 4.550 -0.000 0.000 0.341 61 Y C 1.072 176.985 175.900 0.022 0.000 1.269 61 Y CA 1.162 59.272 58.100 0.017 0.000 1.517 61 Y CB 0.471 38.947 38.460 0.027 0.000 1.314 61 Y HN 0.841 nan 8.280 nan 0.000 0.622 62 R N 2.455 122.486 120.500 -0.783 0.000 1.799 62 R HA 0.379 4.719 4.340 -0.000 0.000 0.119 62 R C 0.194 176.198 176.300 -0.493 0.000 1.882 62 R CA 0.442 56.243 56.100 -0.499 0.000 1.770 62 R CB -0.153 29.807 30.300 -0.566 0.000 1.326 62 R HN 0.714 nan 8.270 nan 0.000 0.521 63 I N -2.485 117.861 120.570 -0.373 0.000 4.239 63 I HA 0.065 4.235 4.170 -0.000 0.000 0.282 63 I C 1.005 177.060 176.117 -0.103 0.000 1.112 63 I CA 0.655 61.923 61.300 -0.053 0.000 1.324 63 I CB -0.296 37.804 38.000 0.166 0.000 1.786 63 I HN 0.224 nan 8.210 nan 0.000 0.427 64 V N 1.237 121.063 119.914 -0.147 0.000 0.635 64 V HA -0.399 3.721 4.120 -0.000 0.000 0.092 64 V C 0.463 176.357 176.094 -0.333 0.000 1.463 64 V CA 2.262 64.348 62.300 -0.357 0.000 3.271 64 V CB -1.608 29.740 31.823 -0.790 0.000 0.530 64 V HN 0.837 nan 8.190 nan 0.000 0.535 65 D N -0.622 119.549 120.400 -0.383 0.000 4.248 65 D HA -0.141 4.499 4.640 -0.000 0.000 0.248 65 D C -0.289 175.877 176.300 -0.223 0.000 1.056 65 D CA 1.002 54.913 54.000 -0.150 0.000 1.191 65 D CB -1.440 39.348 40.800 -0.019 0.000 0.870 65 D HN 0.581 nan 8.370 nan 0.000 0.410 66 F N 2.188 122.160 119.950 0.035 0.000 2.789 66 F HA 0.225 4.752 4.527 -0.000 0.000 0.300 66 F C 2.261 178.063 175.800 0.004 0.000 1.132 66 F CA 0.202 58.203 58.000 0.002 0.000 1.404 66 F CB -0.191 38.802 39.000 -0.012 0.000 1.114 66 F HN 0.201 nan 8.300 nan 0.000 0.584 67 K N 0.445 120.960 120.400 0.192 0.000 1.985 67 K HA -0.048 4.272 4.320 -0.000 0.000 0.210 67 K C 0.392 177.038 176.600 0.076 0.000 1.047 67 K CA 0.863 57.218 56.287 0.114 0.000 0.932 67 K CB -0.141 32.413 32.500 0.090 0.000 0.716 67 K HN -0.130 nan 8.250 nan 0.000 0.439 68 R N 1.433 121.973 120.500 0.066 0.000 3.152 68 R HA -0.143 4.197 4.340 -0.000 0.000 0.252 68 R C -0.642 175.689 176.300 0.052 0.000 0.930 68 R CA 0.204 56.344 56.100 0.066 0.000 0.642 68 R CB -2.153 28.188 30.300 0.068 0.000 1.205 68 R HN 0.366 nan 8.270 nan 0.000 0.452 69 N N 1.145 119.860 118.700 0.025 0.000 2.223 69 N HA 0.148 4.888 4.740 -0.000 0.000 0.258 69 N C -0.055 175.436 175.510 -0.033 0.000 1.251 69 N CA -0.084 52.965 53.050 -0.001 0.000 0.894 69 N CB -0.010 38.468 38.487 -0.015 0.000 1.204 69 N HN 0.267 nan 8.380 nan 0.000 0.398 70 K N 0.816 121.163 120.400 -0.089 0.000 4.430 70 K HA -0.181 4.139 4.320 -0.000 0.000 0.283 70 K C -1.328 175.214 176.600 -0.097 0.000 0.845 70 K CA 0.325 56.507 56.287 -0.175 0.000 0.819 70 K CB -1.184 31.062 32.500 -0.423 0.000 1.735 70 K HN 0.382 nan 8.250 nan 0.000 0.429 71 D N 0.271 120.647 120.400 -0.040 0.000 2.387 71 D HA 0.329 4.969 4.640 -0.000 0.000 0.251 71 D C 1.473 177.777 176.300 0.008 0.000 1.141 71 D CA 0.749 54.752 54.000 0.005 0.000 0.987 71 D CB 0.994 41.797 40.800 0.006 0.000 1.116 71 D HN 0.515 nan 8.370 nan 0.000 0.491 72 G N -0.062 108.756 108.800 0.030 0.000 2.257 72 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.267 72 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.267 72 G C 0.280 175.207 174.900 0.045 0.000 0.984 72 G CA 0.115 45.231 45.100 0.028 0.000 0.626 72 G HN 0.418 nan 8.290 nan 0.000 0.540 73 I N 2.804 123.417 120.570 0.071 0.000 2.321 73 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 73 I C -1.558 174.716 176.117 0.262 0.000 0.998 73 I CA -2.970 58.407 61.300 0.128 0.000 1.227 73 I CB 0.897 38.934 38.000 0.062 0.000 1.368 73 I HN -0.033 nan 8.210 nan 0.000 0.466 74 P HA 0.552 nan 4.420 nan 0.000 0.279 74 P C -0.996 176.299 177.300 -0.008 0.000 1.282 74 P CA -0.360 62.783 63.100 0.073 0.000 0.788 74 P CB 1.877 33.591 31.700 0.024 0.000 1.139 75 A N -0.598 122.113 122.820 -0.181 0.000 2.583 75 A HA 0.498 4.818 4.320 -0.000 0.000 0.298 75 A C -1.007 176.430 177.584 -0.245 0.000 1.055 75 A CA -0.575 51.262 52.037 -0.333 0.000 0.714 75 A CB 0.826 19.276 19.000 -0.917 0.000 1.277 75 A HN 0.343 nan 8.150 nan 0.000 0.406 76 V N 0.858 120.654 119.914 -0.196 0.000 2.370 76 V HA 0.680 4.800 4.120 -0.000 0.000 0.283 76 V C 0.602 176.604 176.094 -0.154 0.000 1.023 76 V CA -0.356 61.857 62.300 -0.145 0.000 0.857 76 V CB 0.872 32.633 31.823 -0.102 0.000 0.985 76 V HN 1.770 nan 8.190 nan 0.000 0.443 77 V N 2.224 122.060 119.914 -0.129 0.000 2.529 77 V HA 0.062 4.182 4.120 -0.000 0.000 0.249 77 V C 1.400 177.433 176.094 -0.102 0.000 1.021 77 V CA 0.398 62.631 62.300 -0.112 0.000 1.203 77 V CB -1.694 30.085 31.823 -0.073 0.000 1.136 77 V HN 1.004 nan 8.190 nan 0.000 0.474 78 E N 4.065 124.186 120.200 -0.132 0.000 2.037 78 E HA -0.218 4.132 4.350 -0.000 0.000 0.214 78 E C 1.160 177.699 176.600 -0.103 0.000 1.041 78 E CA 2.660 58.982 56.400 -0.131 0.000 0.872 78 E CB 0.114 29.705 29.700 -0.182 0.000 0.785 78 E HN 1.004 nan 8.360 nan 0.000 0.476 79 R N -0.877 119.562 120.500 -0.102 0.000 3.045 79 R HA 0.649 4.989 4.340 -0.000 0.000 0.245 79 R C -0.804 175.484 176.300 -0.019 0.000 1.333 79 R CA -0.784 55.272 56.100 -0.073 0.000 1.036 79 R CB 0.792 31.002 30.300 -0.149 0.000 1.340 79 R HN -0.034 nan 8.270 nan 0.000 0.488 80 L N 1.341 122.576 121.223 0.020 0.000 2.377 80 L HA 0.435 4.775 4.340 -0.000 0.000 0.270 80 L C -0.529 176.405 176.870 0.107 0.000 0.991 80 L CA -0.475 54.398 54.840 0.055 0.000 0.851 80 L CB 1.847 43.936 42.059 0.051 0.000 1.218 80 L HN 0.670 nan 8.230 nan 0.000 0.420 81 E N 1.532 121.800 120.200 0.113 0.000 2.254 81 E HA 0.270 4.620 4.350 -0.000 0.000 0.261 81 E C -1.507 175.172 176.600 0.130 0.000 1.051 81 E CA -0.750 55.747 56.400 0.161 0.000 0.902 81 E CB 2.224 32.021 29.700 0.161 0.000 1.168 81 E HN 0.315 nan 8.360 nan 0.000 0.423 82 Y N 0.977 121.293 120.300 0.027 0.000 2.361 82 Y HA 0.256 4.806 4.550 -0.000 0.000 0.332 82 Y C -0.885 174.986 175.900 -0.048 0.000 1.101 82 Y CA -0.490 57.611 58.100 0.001 0.000 1.137 82 Y CB 1.273 39.747 38.460 0.023 0.000 1.207 82 Y HN 0.307 nan 8.280 nan 0.000 0.463 83 D N 6.755 126.861 120.400 -0.489 0.000 2.757 83 D HA 0.324 4.963 4.640 -0.000 0.000 0.249 83 D C -2.448 173.621 176.300 -0.386 0.000 1.168 83 D CA -2.131 51.673 54.000 -0.326 0.000 0.870 83 D CB 2.969 43.585 40.800 -0.307 0.000 1.411 83 D HN 0.330 nan 8.370 nan 0.000 0.525 84 P HA 0.042 nan 4.420 nan 0.000 0.214 84 P C 0.687 177.991 177.300 0.006 0.000 1.167 84 P CA 0.773 63.884 63.100 0.019 0.000 0.882 84 P CB 0.364 32.148 31.700 0.141 0.000 0.777 85 N N -0.209 118.508 118.700 0.028 0.000 2.405 85 N HA -0.172 4.568 4.740 -0.000 0.000 0.189 85 N C 0.795 176.340 175.510 0.058 0.000 1.021 85 N CA 0.951 54.056 53.050 0.091 0.000 0.891 85 N CB -0.496 38.111 38.487 0.200 0.000 0.955 85 N HN 0.336 nan 8.380 nan 0.000 0.443 86 R N -1.362 119.124 120.500 -0.023 0.000 2.836 86 R HA 0.456 4.796 4.340 -0.000 0.000 0.269 86 R C 0.381 176.608 176.300 -0.121 0.000 1.010 86 R CA -0.441 55.636 56.100 -0.038 0.000 0.930 86 R CB 1.087 31.380 30.300 -0.012 0.000 1.218 86 R HN 0.003 nan 8.270 nan 0.000 0.473 87 S N 0.669 116.279 115.700 -0.150 0.000 2.406 87 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 87 S C 1.312 175.747 174.600 -0.273 0.000 1.030 87 S CA 0.276 58.293 58.200 -0.305 0.000 0.958 87 S CB -0.250 62.670 63.200 -0.467 0.000 0.811 87 S HN 0.792 nan 8.310 nan 0.000 0.489 88 A N 1.954 124.676 122.820 -0.162 0.000 2.339 88 A HA 0.316 4.636 4.320 -0.000 0.000 0.272 88 A C 0.227 177.736 177.584 -0.125 0.000 1.182 88 A CA -0.099 51.880 52.037 -0.096 0.000 0.819 88 A CB -0.336 18.651 19.000 -0.021 0.000 1.115 88 A HN 0.646 nan 8.150 nan 0.000 0.512 89 N N -0.169 118.485 118.700 -0.077 0.000 2.569 89 N HA 0.302 5.042 4.740 -0.000 0.000 0.254 89 N C -0.674 174.789 175.510 -0.079 0.000 1.004 89 N CA -0.686 52.310 53.050 -0.091 0.000 0.904 89 N CB 0.610 39.080 38.487 -0.029 0.000 1.165 89 N HN 0.510 nan 8.380 nan 0.000 0.513 90 I N 2.246 122.727 120.570 -0.148 0.000 3.094 90 I HA 0.039 4.209 4.170 -0.000 0.000 0.291 90 I C 0.402 176.487 176.117 -0.054 0.000 1.250 90 I CA 0.657 61.850 61.300 -0.178 0.000 1.401 90 I CB 0.601 38.345 38.000 -0.426 0.000 1.343 90 I HN 0.566 nan 8.210 nan 0.000 0.599 91 A N 6.405 129.247 122.820 0.036 0.000 2.480 91 A HA 0.478 4.798 4.320 -0.000 0.000 0.289 91 A C -0.770 176.935 177.584 0.201 0.000 1.044 91 A CA -0.566 51.534 52.037 0.105 0.000 0.761 91 A CB 0.903 19.927 19.000 0.040 0.000 1.289 91 A HN 0.498 nan 8.150 nan 0.000 0.401 92 L N 2.220 123.547 121.223 0.173 0.000 2.461 92 L HA 0.439 4.779 4.340 -0.000 0.000 0.259 92 L C 1.237 178.035 176.870 -0.119 0.000 1.248 92 L CA 1.311 56.122 54.840 -0.048 0.000 0.823 92 L CB 1.332 43.282 42.059 -0.182 0.000 1.111 92 L HN 0.966 nan 8.230 nan 0.000 0.516 93 V N 0.765 120.548 119.914 -0.219 0.000 3.474 93 V HA 0.298 4.418 4.120 -0.000 0.000 0.195 93 V C -0.460 175.458 176.094 -0.293 0.000 1.431 93 V CA 0.328 62.479 62.300 -0.249 0.000 1.268 93 V CB 0.219 31.868 31.823 -0.290 0.000 1.195 93 V HN 0.852 nan 8.190 nan 0.000 0.542 94 L N 1.425 122.489 121.223 -0.264 0.000 3.010 94 L HA -0.186 4.154 4.340 -0.000 0.000 0.571 94 L C -1.226 175.542 176.870 -0.170 0.000 1.001 94 L CA 0.713 55.441 54.840 -0.187 0.000 1.301 94 L CB -1.034 40.898 42.059 -0.211 0.000 1.494 94 L HN 0.463 nan 8.230 nan 0.000 0.722 95 Y N 4.845 125.090 120.300 -0.091 0.000 2.295 95 Y HA 0.365 4.915 4.550 0.000 0.000 0.331 95 Y C 1.584 177.451 175.900 -0.055 0.000 1.311 95 Y CA -0.378 57.685 58.100 -0.062 0.000 1.430 95 Y CB 0.441 38.872 38.460 -0.047 0.000 1.339 95 Y HN 0.445 nan 8.280 nan 0.000 0.552 96 K N 0.381 120.859 120.400 0.129 0.000 2.555 96 K HA -0.097 4.223 4.320 -0.000 0.000 0.193 96 K C 0.741 177.376 176.600 0.057 0.000 1.032 96 K CA 0.725 57.046 56.287 0.057 0.000 1.004 96 K CB -0.183 32.340 32.500 0.040 0.000 0.804 96 K HN 0.646 nan 8.250 nan 0.000 0.496 97 D N 0.005 120.458 120.400 0.087 0.000 2.363 97 D HA -0.045 4.595 4.640 -0.000 0.000 0.220 97 D C 1.175 177.490 176.300 0.026 0.000 0.994 97 D CA 1.020 55.041 54.000 0.036 0.000 0.890 97 D CB 0.384 41.182 40.800 -0.003 0.000 0.906 97 D HN 0.351 nan 8.370 nan 0.000 0.530 98 G N 0.414 109.236 108.800 0.038 0.000 2.259 98 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 98 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 98 G C 0.319 175.232 174.900 0.022 0.000 1.001 98 G CA 0.194 45.305 45.100 0.019 0.000 0.627 98 G HN 0.458 nan 8.290 nan 0.000 0.501 99 E N 1.302 121.527 120.200 0.042 0.000 2.319 99 E HA 0.577 4.927 4.350 -0.000 0.000 0.268 99 E C 0.254 176.898 176.600 0.073 0.000 1.050 99 E CA -0.805 55.624 56.400 0.049 0.000 0.878 99 E CB 0.471 30.185 29.700 0.024 0.000 1.066 99 E HN 0.521 nan 8.360 nan 0.000 0.406 100 R N 3.106 123.609 120.500 0.006 0.000 2.628 100 R HA 0.579 4.919 4.340 -0.000 0.000 0.288 100 R C -0.410 175.844 176.300 -0.077 0.000 0.980 100 R CA -0.831 55.206 56.100 -0.105 0.000 0.891 100 R CB 1.915 31.956 30.300 -0.432 0.000 1.188 100 R HN 0.498 nan 8.270 nan 0.000 0.450 101 R N 0.852 121.314 120.500 -0.063 0.000 3.150 101 R HA 0.508 4.848 4.340 -0.000 0.000 0.236 101 R C -0.889 175.298 176.300 -0.188 0.000 1.469 101 R CA -0.865 55.197 56.100 -0.062 0.000 1.045 101 R CB 0.982 31.343 30.300 0.101 0.000 1.481 101 R HN 0.402 nan 8.270 nan 0.000 0.506 102 Y N -0.256 120.031 120.300 -0.021 0.000 2.621 102 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 102 Y C -0.261 175.569 175.900 -0.117 0.000 1.074 102 Y CA -0.901 57.151 58.100 -0.079 0.000 1.149 102 Y CB 1.529 39.925 38.460 -0.106 0.000 1.302 102 Y HN 0.288 nan 8.280 nan 0.000 0.501 103 I N 0.932 121.561 120.570 0.097 0.000 2.787 103 I HA 0.089 4.259 4.170 -0.000 0.000 0.294 103 I C -0.235 175.852 176.117 -0.050 0.000 1.365 103 I CA -0.569 60.714 61.300 -0.028 0.000 1.029 103 I CB 2.177 40.177 38.000 0.001 0.000 1.313 103 I HN 0.388 nan 8.210 nan 0.000 0.431 104 L N 4.913 126.085 121.223 -0.085 0.000 2.351 104 L HA 0.023 4.363 4.340 -0.000 0.000 0.220 104 L C 1.101 177.995 176.870 0.041 0.000 1.127 104 L CA 1.510 56.330 54.840 -0.034 0.000 0.786 104 L CB -0.951 41.111 42.059 0.005 0.000 0.914 104 L HN 0.842 nan 8.230 nan 0.000 0.443 105 A N -1.387 121.477 122.820 0.073 0.000 1.563 105 A HA -0.102 4.218 4.320 -0.000 0.000 0.268 105 A C -2.010 175.637 177.584 0.105 0.000 1.078 105 A CA -0.058 52.024 52.037 0.075 0.000 0.560 105 A CB -1.481 17.539 19.000 0.034 0.000 1.588 105 A HN 0.207 nan 8.150 nan 0.000 0.222 106 P HA 0.246 nan 4.420 nan 0.000 0.329 106 P C 1.092 178.355 177.300 -0.061 0.000 1.319 106 P CA -0.081 62.977 63.100 -0.070 0.000 0.742 106 P CB 0.621 32.174 31.700 -0.245 0.000 1.564 107 K N -0.032 120.304 120.400 -0.108 0.000 1.969 107 K HA -0.069 4.251 4.320 -0.000 0.000 0.216 107 K C 1.788 178.365 176.600 -0.038 0.000 1.048 107 K CA 2.144 58.395 56.287 -0.061 0.000 0.948 107 K CB -1.535 30.918 32.500 -0.078 0.000 0.726 107 K HN 0.584 nan 8.250 nan 0.000 0.442 108 G N 1.414 110.187 108.800 -0.045 0.000 3.353 108 G HA2 0.114 4.074 3.960 -0.000 0.000 0.247 108 G HA3 0.114 4.074 3.960 -0.000 0.000 0.247 108 G C 0.609 175.496 174.900 -0.022 0.000 1.025 108 G CA -0.081 45.002 45.100 -0.030 0.000 1.863 108 G HN 0.464 nan 8.290 nan 0.000 0.635 109 L N -1.369 119.846 121.223 -0.013 0.000 2.737 109 L HA 0.338 4.678 4.340 -0.000 0.000 0.246 109 L C 1.109 177.976 176.870 -0.005 0.000 1.153 109 L CA -0.371 54.466 54.840 -0.004 0.000 0.920 109 L CB -0.295 41.769 42.059 0.008 0.000 1.090 109 L HN 0.064 nan 8.230 nan 0.000 0.430 110 K N 2.172 122.566 120.400 -0.010 0.000 2.530 110 K HA 0.128 4.448 4.320 -0.000 0.000 0.280 110 K C 0.382 176.973 176.600 -0.016 0.000 1.004 110 K CA 0.408 56.690 56.287 -0.010 0.000 1.071 110 K CB 0.470 32.962 32.500 -0.013 0.000 0.876 110 K HN 0.460 nan 8.250 nan 0.000 0.487 111 A N 3.391 126.203 122.820 -0.013 0.000 2.440 111 A HA 0.437 4.757 4.320 -0.000 0.000 0.251 111 A C 1.200 178.766 177.584 -0.030 0.000 1.089 111 A CA 0.534 52.558 52.037 -0.022 0.000 0.779 111 A CB 0.097 19.088 19.000 -0.015 0.000 1.022 111 A HN 1.099 nan 8.150 nan 0.000 0.492 112 G N 1.947 110.721 108.800 -0.043 0.000 2.279 112 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.223 112 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.223 112 G C 0.081 174.951 174.900 -0.049 0.000 1.015 112 G CA 0.266 45.338 45.100 -0.045 0.000 0.621 112 G HN 0.820 nan 8.290 nan 0.000 0.506 113 D N 1.433 121.806 120.400 -0.045 0.000 2.341 113 D HA 0.384 5.024 4.640 -0.000 0.000 0.235 113 D C 0.859 177.122 176.300 -0.062 0.000 1.265 113 D CA 0.667 54.639 54.000 -0.045 0.000 0.888 113 D CB 0.297 41.074 40.800 -0.039 0.000 1.192 113 D HN 0.482 nan 8.370 nan 0.000 0.462 114 Q N -0.112 119.654 119.800 -0.057 0.000 2.345 114 Q HA 0.676 5.016 4.340 -0.000 0.000 0.268 114 Q C -0.297 175.663 176.000 -0.067 0.000 1.054 114 Q CA -0.765 54.995 55.803 -0.071 0.000 0.835 114 Q CB 2.471 31.177 28.738 -0.054 0.000 1.339 114 Q HN 0.505 nan 8.270 nan 0.000 0.447 115 I N -2.120 118.394 120.570 -0.094 0.000 2.994 115 I HA 0.648 4.818 4.170 -0.000 0.000 0.306 115 I C -1.147 174.935 176.117 -0.058 0.000 1.195 115 I CA -0.817 60.441 61.300 -0.071 0.000 1.001 115 I CB 2.658 40.610 38.000 -0.081 0.000 1.244 115 I HN 0.597 nan 8.210 nan 0.000 0.437 116 Q N 1.770 121.570 119.800 0.000 0.000 2.814 116 Q HA 0.753 5.093 4.340 -0.000 0.000 0.322 116 Q C -1.777 174.267 176.000 0.073 0.000 0.888 116 Q CA -0.647 55.191 55.803 0.057 0.000 0.768 116 Q CB 2.559 31.326 28.738 0.048 0.000 1.443 116 Q HN 1.021 nan 8.270 nan 0.000 0.497 117 S N -0.974 114.779 115.700 0.088 0.000 2.547 117 S HA 0.935 5.405 4.470 -0.000 0.000 0.270 117 S C -0.569 174.059 174.600 0.048 0.000 1.150 117 S CA -0.071 58.170 58.200 0.068 0.000 0.850 117 S CB 1.732 64.983 63.200 0.085 0.000 1.118 117 S HN 1.269 nan 8.310 nan 0.000 0.461 118 G N 0.203 109.023 108.800 0.033 0.000 2.347 118 G HA2 0.318 4.278 3.960 -0.000 0.000 0.321 118 G HA3 0.318 4.278 3.960 -0.000 0.000 0.321 118 G C 0.092 175.000 174.900 0.014 0.000 1.412 118 G CA -0.220 44.892 45.100 0.020 0.000 0.990 118 G HN 1.476 nan 8.290 nan 0.000 0.637 119 V N 0.649 120.568 119.914 0.008 0.000 2.277 119 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 119 V C 2.778 178.876 176.094 0.006 0.000 1.067 119 V CA 3.221 65.523 62.300 0.005 0.000 1.047 119 V CB -0.882 30.941 31.823 0.001 0.000 0.649 119 V HN 0.953 nan 8.190 nan 0.000 0.447 120 D N 0.897 121.302 120.400 0.008 0.000 2.092 120 D HA 0.089 4.729 4.640 -0.000 0.000 0.203 120 D C 1.504 177.810 176.300 0.011 0.000 0.978 120 D CA 1.187 55.192 54.000 0.008 0.000 0.861 120 D CB -0.961 39.844 40.800 0.008 0.000 1.005 120 D HN 0.665 nan 8.370 nan 0.000 0.450 121 A N 0.949 123.778 122.820 0.015 0.000 5.568 121 A HA 0.160 4.480 4.320 -0.000 0.000 0.322 121 A C 0.619 178.210 177.584 0.013 0.000 1.802 121 A CA 2.545 54.593 52.037 0.018 0.000 0.727 121 A CB -1.580 17.433 19.000 0.022 0.000 1.362 121 A HN 1.756 nan 8.150 nan 0.000 0.396 122 A N -2.368 120.460 122.820 0.013 0.000 2.562 122 A HA 0.565 4.885 4.320 -0.000 0.000 0.305 122 A C -0.366 177.223 177.584 0.008 0.000 1.059 122 A CA 0.284 52.325 52.037 0.008 0.000 0.835 122 A CB 0.044 19.047 19.000 0.005 0.000 1.299 122 A HN 2.412 nan 8.150 nan 0.000 0.392 123 I N 2.322 122.895 120.570 0.006 0.000 2.948 123 I HA 0.307 4.477 4.170 -0.000 0.000 0.284 123 I C 0.021 176.139 176.117 0.001 0.000 1.181 123 I CA 1.183 62.487 61.300 0.006 0.000 1.372 123 I CB -0.309 37.693 38.000 0.003 0.000 1.443 123 I HN 0.577 nan 8.210 nan 0.000 0.554 124 K N 8.836 129.238 120.400 0.004 0.000 2.569 124 K HA 0.449 4.769 4.320 -0.000 0.000 0.259 124 K C -2.919 173.681 176.600 -0.000 0.000 0.932 124 K CA -1.569 54.716 56.287 -0.003 0.000 0.833 124 K CB 2.117 34.614 32.500 -0.005 0.000 1.340 124 K HN 0.202 nan 8.250 nan 0.000 0.429 125 P HA 0.039 nan 4.420 nan 0.000 0.261 125 P C 0.423 177.721 177.300 -0.003 0.000 1.203 125 P CA 1.258 64.345 63.100 -0.022 0.000 0.767 125 P CB 0.682 32.350 31.700 -0.053 0.000 0.785 126 G N 3.333 112.155 108.800 0.037 0.000 2.352 126 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.204 126 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.204 126 G C 0.093 175.022 174.900 0.049 0.000 1.004 126 G CA -0.528 44.602 45.100 0.048 0.000 0.648 126 G HN 0.514 nan 8.290 nan 0.000 0.491 127 N N 2.192 120.916 118.700 0.041 0.000 2.408 127 N HA 0.522 5.262 4.740 -0.000 0.000 0.257 127 N C 0.093 175.637 175.510 0.056 0.000 1.064 127 N CA 0.313 53.387 53.050 0.040 0.000 0.952 127 N CB 1.203 39.706 38.487 0.026 0.000 1.093 127 N HN 0.232 nan 8.380 nan 0.000 0.490 128 T N 2.600 117.191 114.554 0.061 0.000 2.919 128 T HA 0.439 4.789 4.350 -0.000 0.000 0.302 128 T C 0.194 174.921 174.700 0.046 0.000 1.031 128 T CA 0.046 62.182 62.100 0.060 0.000 1.127 128 T CB 0.301 69.206 68.868 0.061 0.000 0.952 128 T HN 0.244 nan 8.240 nan 0.000 0.540 129 L N 3.916 125.162 121.223 0.039 0.000 2.591 129 L HA 0.372 4.712 4.340 -0.000 0.000 0.257 129 L C -2.471 174.410 176.870 0.017 0.000 0.935 129 L CA -2.095 52.761 54.840 0.027 0.000 0.873 129 L CB 3.071 45.145 42.059 0.025 0.000 1.397 129 L HN 0.408 nan 8.230 nan 0.000 0.414 130 P HA 0.165 nan 4.420 nan 0.000 0.282 130 P C 0.519 177.814 177.300 -0.008 0.000 1.274 130 P CA -0.339 62.757 63.100 -0.006 0.000 0.770 130 P CB 1.073 32.765 31.700 -0.013 0.000 0.867 131 M N 2.346 121.940 119.600 -0.011 0.000 2.327 131 M HA -0.246 4.234 4.480 -0.000 0.000 0.258 131 M C 2.057 178.349 176.300 -0.013 0.000 1.079 131 M CA 1.793 57.088 55.300 -0.009 0.000 1.056 131 M CB -0.605 31.986 32.600 -0.015 0.000 1.387 131 M HN 0.271 nan 8.290 nan 0.000 0.423 132 R N 0.817 121.305 120.500 -0.021 0.000 2.200 132 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 132 R C 1.069 177.364 176.300 -0.008 0.000 1.127 132 R CA 1.673 57.762 56.100 -0.019 0.000 0.989 132 R CB -0.247 30.037 30.300 -0.026 0.000 0.869 132 R HN 0.429 nan 8.270 nan 0.000 0.459 133 N N -0.349 118.348 118.700 -0.005 0.000 2.516 133 N HA 0.077 4.817 4.740 -0.000 0.000 0.197 133 N C 0.386 175.898 175.510 0.003 0.000 1.064 133 N CA 0.452 53.502 53.050 0.000 0.000 0.866 133 N CB -0.276 38.212 38.487 0.001 0.000 1.255 133 N HN 0.311 nan 8.380 nan 0.000 0.447 134 I N 1.080 121.654 120.570 0.005 0.000 2.892 134 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 134 I C -2.090 174.031 176.117 0.007 0.000 1.205 134 I CA -1.275 60.030 61.300 0.009 0.000 1.409 134 I CB 0.112 38.121 38.000 0.015 0.000 1.367 134 I HN -0.087 nan 8.210 nan 0.000 0.597 135 P HA 0.129 nan 4.420 nan 0.000 0.293 135 P C -1.058 176.247 177.300 0.008 0.000 1.285 135 P CA -0.235 62.869 63.100 0.006 0.000 0.775 135 P CB 0.215 31.916 31.700 0.003 0.000 1.351 136 V N -1.713 118.205 119.914 0.007 0.000 2.769 136 V HA 0.575 4.695 4.120 -0.000 0.000 0.312 136 V C 1.036 177.136 176.094 0.009 0.000 1.061 136 V CA 0.249 62.555 62.300 0.010 0.000 0.931 136 V CB 0.597 32.426 31.823 0.010 0.000 1.010 136 V HN 0.901 nan 8.190 nan 0.000 0.433 137 G N 3.073 111.881 108.800 0.014 0.000 2.184 137 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 137 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 137 G C 0.443 175.346 174.900 0.005 0.000 0.975 137 G CA 0.377 45.485 45.100 0.012 0.000 0.642 137 G HN 0.801 nan 8.290 nan 0.000 0.536 138 S N -0.069 115.635 115.700 0.007 0.000 2.580 138 S HA 0.360 4.830 4.470 -0.000 0.000 0.261 138 S C 1.925 176.525 174.600 0.001 0.000 1.366 138 S CA 0.705 58.905 58.200 -0.001 0.000 0.996 138 S CB 1.056 64.261 63.200 0.008 0.000 0.902 138 S HN 1.113 nan 8.310 nan 0.000 0.566 139 T N -1.686 112.854 114.554 -0.022 0.000 3.023 139 T HA 0.120 4.470 4.350 -0.000 0.000 0.266 139 T C 1.003 175.733 174.700 0.049 0.000 1.093 139 T CA 0.511 62.588 62.100 -0.038 0.000 1.129 139 T CB -0.841 67.956 68.868 -0.118 0.000 0.899 139 T HN 0.537 nan 8.240 nan 0.000 0.491 140 V N 0.675 120.623 119.914 0.056 0.000 0.691 140 V HA -0.252 3.868 4.120 -0.000 0.000 0.092 140 V C 0.706 176.913 176.094 0.188 0.000 0.768 140 V CA 1.462 63.825 62.300 0.106 0.000 3.097 140 V CB -1.618 30.270 31.823 0.109 0.000 0.181 140 V HN 1.045 nan 8.190 nan 0.000 0.062 141 H N -0.894 118.221 119.070 0.075 0.000 3.736 141 H HA 0.128 4.684 4.556 0.000 0.000 0.300 141 H C 0.036 175.410 175.328 0.077 0.000 1.524 141 H CA -0.102 55.996 56.048 0.084 0.000 1.289 141 H CB 0.050 29.852 29.762 0.067 0.000 1.665 141 H HN 0.879 nan 8.280 nan 0.000 0.906 142 N N 2.334 120.939 118.700 -0.159 0.000 2.383 142 N HA 0.058 4.798 4.740 -0.000 0.000 0.295 142 N C -0.795 174.704 175.510 -0.018 0.000 1.281 142 N CA 0.289 53.251 53.050 -0.147 0.000 1.048 142 N CB -0.153 38.192 38.487 -0.237 0.000 1.455 142 N HN 0.370 nan 8.380 nan 0.000 0.488 143 V N 2.062 121.983 119.914 0.012 0.000 3.051 143 V HA 0.089 4.209 4.120 -0.000 0.000 0.306 143 V C 0.821 176.910 176.094 -0.007 0.000 1.083 143 V CA -0.269 62.038 62.300 0.012 0.000 1.104 143 V CB 0.851 32.684 31.823 0.016 0.000 1.027 143 V HN 0.641 nan 8.190 nan 0.000 0.483 144 E N 2.377 122.570 120.200 -0.013 0.000 2.155 144 E HA 0.275 4.625 4.350 -0.000 0.000 0.264 144 E C 0.525 177.104 176.600 -0.035 0.000 0.886 144 E CA -0.726 55.661 56.400 -0.021 0.000 0.752 144 E CB 1.124 30.816 29.700 -0.015 0.000 1.133 144 E HN 0.585 nan 8.360 nan 0.000 0.414 145 M N 2.424 122.005 119.600 -0.032 0.000 2.605 145 M HA -0.135 4.345 4.480 -0.000 0.000 0.269 145 M C 0.774 177.050 176.300 -0.040 0.000 1.064 145 M CA 1.971 57.256 55.300 -0.024 0.000 1.078 145 M CB -0.835 31.760 32.600 -0.008 0.000 1.234 145 M HN 0.379 nan 8.290 nan 0.000 0.483 146 K N 0.056 120.439 120.400 -0.028 0.000 2.123 146 K HA 0.282 4.602 4.320 -0.000 0.000 0.248 146 K C -2.285 174.286 176.600 -0.049 0.000 0.969 146 K CA -1.949 54.315 56.287 -0.038 0.000 0.882 146 K CB 1.206 33.707 32.500 0.001 0.000 1.080 146 K HN 0.045 nan 8.250 nan 0.000 0.441 147 P HA -0.041 nan 4.420 nan 0.000 0.264 147 P C 0.286 177.568 177.300 -0.030 0.000 1.229 147 P CA 0.787 63.851 63.100 -0.060 0.000 0.780 147 P CB 0.213 31.865 31.700 -0.079 0.000 0.808 148 G N 3.316 112.104 108.800 -0.019 0.000 2.159 148 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.256 148 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.256 148 G C 0.955 175.858 174.900 0.005 0.000 0.977 148 G CA 0.606 45.703 45.100 -0.004 0.000 0.652 148 G HN 0.590 nan 8.290 nan 0.000 0.531 149 K N 0.100 120.500 120.400 0.000 0.000 1.973 149 K HA 0.324 4.644 4.320 -0.000 0.000 0.210 149 K C 1.944 178.555 176.600 0.018 0.000 1.045 149 K CA 2.326 58.616 56.287 0.005 0.000 0.937 149 K CB -0.321 32.175 32.500 -0.005 0.000 0.721 149 K HN 1.208 nan 8.250 nan 0.000 0.438 150 G N -1.431 107.381 108.800 0.020 0.000 3.800 150 G HA2 0.157 4.117 3.960 -0.000 0.000 0.221 150 G HA3 0.157 4.117 3.960 -0.000 0.000 0.221 150 G C 0.032 174.961 174.900 0.048 0.000 0.893 150 G CA -0.100 45.035 45.100 0.058 0.000 0.986 150 G HN 0.727 nan 8.290 nan 0.000 0.719 151 G N -0.280 108.521 108.800 0.002 0.000 3.177 151 G HA2 0.101 4.061 3.960 -0.000 0.000 0.682 151 G HA3 0.101 4.061 3.960 -0.000 0.000 0.682 151 G C 0.098 174.927 174.900 -0.118 0.000 1.002 151 G CA 0.543 45.630 45.100 -0.022 0.000 0.910 151 G HN 0.948 nan 8.290 nan 0.000 0.538 152 Q N 0.503 120.235 119.800 -0.114 0.000 2.043 152 Q HA 0.296 4.636 4.340 -0.000 0.000 0.219 152 Q C 0.990 176.923 176.000 -0.111 0.000 0.762 152 Q CA -0.176 55.527 55.803 -0.167 0.000 0.943 152 Q CB 0.899 29.557 28.738 -0.134 0.000 1.194 152 Q HN 0.635 nan 8.270 nan 0.000 0.447 153 L N 0.734 121.918 121.223 -0.065 0.000 2.343 153 L HA 0.707 5.047 4.340 -0.000 0.000 0.275 153 L C 0.281 177.138 176.870 -0.021 0.000 1.056 153 L CA -0.919 53.900 54.840 -0.036 0.000 0.804 153 L CB 1.069 43.119 42.059 -0.015 0.000 1.203 153 L HN 0.146 nan 8.230 nan 0.000 0.440 154 A N 2.074 124.887 122.820 -0.012 0.000 2.362 154 A HA -0.215 4.105 4.320 -0.000 0.000 0.290 154 A C 1.099 178.701 177.584 0.029 0.000 1.441 154 A CA 1.133 53.181 52.037 0.019 0.000 0.743 154 A CB -1.154 17.889 19.000 0.071 0.000 1.125 154 A HN 0.951 nan 8.150 nan 0.000 0.378 155 R N 0.160 120.663 120.500 0.005 0.000 2.191 155 R HA 0.190 4.530 4.340 -0.000 0.000 0.196 155 R C 1.604 177.933 176.300 0.047 0.000 0.991 155 R CA 0.877 56.994 56.100 0.028 0.000 1.075 155 R CB 0.129 30.418 30.300 -0.018 0.000 1.040 155 R HN 0.792 nan 8.270 nan 0.000 0.526 156 S N 0.126 115.833 115.700 0.010 0.000 2.612 156 S HA 0.325 4.795 4.470 -0.000 0.000 0.253 156 S C 0.172 174.776 174.600 0.005 0.000 1.346 156 S CA -0.250 57.941 58.200 -0.016 0.000 0.976 156 S CB 0.502 63.679 63.200 -0.038 0.000 0.949 156 S HN 0.318 nan 8.310 nan 0.000 0.584 157 A N 0.509 123.304 122.820 -0.042 0.000 2.386 157 A HA 0.540 4.860 4.320 -0.000 0.000 0.248 157 A C 1.568 179.178 177.584 0.043 0.000 1.082 157 A CA 0.193 52.230 52.037 0.000 0.000 0.789 157 A CB -0.996 17.973 19.000 -0.051 0.000 1.025 157 A HN 2.125 nan 8.150 nan 0.000 0.490 158 G N 0.538 109.389 108.800 0.085 0.000 2.270 158 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.268 158 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.268 158 G C 0.837 175.813 174.900 0.127 0.000 0.982 158 G CA 1.739 46.910 45.100 0.119 0.000 0.628 158 G HN 2.176 nan 8.290 nan 0.000 0.544 159 T N -0.904 113.685 114.554 0.058 0.000 2.795 159 T HA 0.558 4.908 4.350 -0.000 0.000 0.314 159 T C -0.137 174.623 174.700 0.099 0.000 1.069 159 T CA 0.896 62.968 62.100 -0.046 0.000 1.071 159 T CB 1.410 70.270 68.868 -0.013 0.000 0.988 159 T HN 1.970 nan 8.240 nan 0.000 0.543 160 Y N -2.538 117.805 120.300 0.072 0.000 2.786 160 Y HA 0.573 5.123 4.550 -0.000 0.000 0.365 160 Y C -1.947 173.987 175.900 0.056 0.000 1.171 160 Y CA -1.785 56.360 58.100 0.075 0.000 1.214 160 Y CB 0.118 38.601 38.460 0.039 0.000 1.411 160 Y HN 0.607 nan 8.280 nan 0.000 0.485 161 V N 1.871 121.973 119.914 0.314 0.000 2.962 161 V HA 0.571 4.691 4.120 -0.000 0.000 0.313 161 V C -0.965 175.248 176.094 0.199 0.000 1.099 161 V CA -1.030 61.393 62.300 0.204 0.000 0.971 161 V CB 2.092 33.980 31.823 0.108 0.000 1.028 161 V HN 0.794 nan 8.190 nan 0.000 0.430 162 Q N 2.632 122.521 119.800 0.149 0.000 2.331 162 Q HA 0.516 4.856 4.340 -0.000 0.000 0.267 162 Q C -0.968 175.071 176.000 0.066 0.000 1.006 162 Q CA -0.761 55.103 55.803 0.101 0.000 0.818 162 Q CB 2.348 31.146 28.738 0.099 0.000 1.276 162 Q HN 0.525 nan 8.270 nan 0.000 0.450 163 I N 4.169 124.768 120.570 0.049 0.000 2.268 163 I HA -0.049 4.121 4.170 -0.000 0.000 0.298 163 I C 1.424 177.559 176.117 0.031 0.000 1.185 163 I CA 0.345 61.666 61.300 0.036 0.000 1.548 163 I CB -0.679 37.337 38.000 0.027 0.000 1.492 163 I HN 0.588 nan 8.210 nan 0.000 0.711 164 V N 4.007 123.941 119.914 0.035 0.000 2.278 164 V HA -0.207 3.913 4.120 -0.000 0.000 0.251 164 V C 1.185 177.294 176.094 0.025 0.000 1.062 164 V CA 2.035 64.353 62.300 0.030 0.000 1.038 164 V CB -0.515 31.328 31.823 0.033 0.000 0.646 164 V HN 0.838 nan 8.190 nan 0.000 0.447 165 A N -0.408 122.427 122.820 0.026 0.000 2.608 165 A HA 0.796 5.116 4.320 -0.000 0.000 0.292 165 A C -0.811 176.788 177.584 0.025 0.000 1.066 165 A CA -0.865 51.186 52.037 0.023 0.000 0.676 165 A CB 1.290 20.304 19.000 0.023 0.000 1.277 165 A HN 0.462 nan 8.150 nan 0.000 0.413 166 R N 0.856 121.371 120.500 0.024 0.000 2.487 166 R HA 0.607 4.947 4.340 -0.000 0.000 0.288 166 R C -1.957 174.362 176.300 0.032 0.000 1.394 166 R CA -0.451 55.665 56.100 0.027 0.000 1.155 166 R CB 0.682 30.992 30.300 0.017 0.000 1.156 166 R HN 0.322 nan 8.270 nan 0.000 0.553 167 D N 2.883 123.308 120.400 0.042 0.000 2.467 167 D HA 0.473 5.113 4.640 -0.000 0.000 0.220 167 D C 0.893 177.225 176.300 0.054 0.000 1.103 167 D CA 0.790 54.813 54.000 0.039 0.000 0.886 167 D CB 1.318 42.136 40.800 0.030 0.000 1.025 167 D HN 0.788 nan 8.370 nan 0.000 0.514 168 G N 1.620 110.450 108.800 0.050 0.000 2.481 168 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.230 168 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.230 168 G C 0.904 175.854 174.900 0.084 0.000 1.210 168 G CA -0.097 45.040 45.100 0.063 0.000 0.936 168 G HN 0.603 nan 8.290 nan 0.000 0.583 169 A N -1.055 121.847 122.820 0.138 0.000 2.206 169 A HA 0.554 4.874 4.320 -0.000 0.000 0.211 169 A C 0.615 178.260 177.584 0.103 0.000 1.158 169 A CA 1.440 53.552 52.037 0.126 0.000 0.761 169 A CB -0.144 18.956 19.000 0.166 0.000 0.801 169 A HN 0.879 nan 8.150 nan 0.000 0.473 170 Y N -1.891 118.381 120.300 -0.046 0.000 2.468 170 Y HA 0.553 5.103 4.550 -0.000 0.000 0.342 170 Y C -0.053 175.816 175.900 -0.052 0.000 1.021 170 Y CA -1.305 56.753 58.100 -0.071 0.000 1.079 170 Y CB 1.823 40.226 38.460 -0.094 0.000 1.226 170 Y HN -0.149 nan 8.280 nan 0.000 0.460 171 V N 1.522 121.461 119.914 0.042 0.000 2.555 171 V HA 0.400 4.520 4.120 -0.000 0.000 0.302 171 V C -0.258 175.858 176.094 0.036 0.000 1.038 171 V CA -0.902 61.413 62.300 0.025 0.000 0.887 171 V CB 1.962 33.777 31.823 -0.014 0.000 0.991 171 V HN 0.792 nan 8.190 nan 0.000 0.434 172 T N 6.720 121.298 114.554 0.040 0.000 2.853 172 T HA 0.528 4.878 4.350 -0.000 0.000 0.317 172 T C -0.509 174.212 174.700 0.035 0.000 1.059 172 T CA -0.593 61.531 62.100 0.041 0.000 0.954 172 T CB -0.291 68.602 68.868 0.043 0.000 0.994 172 T HN 0.481 nan 8.240 nan 0.000 0.479 173 L N 2.280 123.523 121.223 0.033 0.000 2.335 173 L HA 0.726 5.066 4.340 -0.000 0.000 0.268 173 L C 0.017 176.912 176.870 0.042 0.000 1.016 173 L CA -1.397 53.465 54.840 0.038 0.000 0.805 173 L CB 0.861 42.941 42.059 0.036 0.000 1.311 173 L HN 0.636 nan 8.230 nan 0.000 0.456 174 R N 1.055 121.585 120.500 0.051 0.000 2.310 174 R HA 0.595 4.935 4.340 -0.000 0.000 0.316 174 R C -0.617 175.710 176.300 0.045 0.000 1.004 174 R CA -0.561 55.568 56.100 0.049 0.000 0.900 174 R CB 0.653 30.987 30.300 0.056 0.000 1.152 174 R HN 0.707 nan 8.270 nan 0.000 0.513 175 L N 2.729 123.967 121.223 0.025 0.000 2.483 175 L HA 0.085 4.425 4.340 -0.000 0.000 0.277 175 L C 1.919 178.770 176.870 -0.032 0.000 1.248 175 L CA -0.379 54.462 54.840 0.001 0.000 0.825 175 L CB 0.286 42.345 42.059 -0.001 0.000 1.096 175 L HN 0.548 nan 8.230 nan 0.000 0.512 176 R N 0.820 121.266 120.500 -0.090 0.000 2.092 176 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 176 R C 2.343 178.585 176.300 -0.097 0.000 1.119 176 R CA 1.683 57.680 56.100 -0.172 0.000 0.970 176 R CB -0.604 29.545 30.300 -0.251 0.000 0.864 176 R HN 0.913 nan 8.270 nan 0.000 0.440 177 S N -1.086 114.580 115.700 -0.057 0.000 2.440 177 S HA -0.080 4.390 4.470 -0.000 0.000 0.238 177 S C 1.369 175.959 174.600 -0.017 0.000 1.010 177 S CA 1.431 59.612 58.200 -0.031 0.000 0.972 177 S CB -0.128 63.062 63.200 -0.017 0.000 0.774 177 S HN 0.525 nan 8.310 nan 0.000 0.501 178 G N 0.321 109.114 108.800 -0.012 0.000 2.148 178 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.203 178 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.203 178 G C -0.282 174.626 174.900 0.013 0.000 0.993 178 G CA 0.116 45.219 45.100 0.004 0.000 0.661 178 G HN 0.749 nan 8.290 nan 0.000 0.518 179 E N -0.229 119.978 120.200 0.012 0.000 2.242 179 E HA 0.667 5.017 4.350 -0.000 0.000 0.275 179 E C -0.207 176.409 176.600 0.027 0.000 1.002 179 E CA -1.020 55.392 56.400 0.020 0.000 0.841 179 E CB 0.578 30.290 29.700 0.020 0.000 1.109 179 E HN 0.059 nan 8.360 nan 0.000 0.394 180 M N 4.188 123.808 119.600 0.033 0.000 2.069 180 M HA 0.258 4.738 4.480 -0.000 0.000 0.349 180 M C -0.543 175.787 176.300 0.049 0.000 1.194 180 M CA 0.076 55.399 55.300 0.038 0.000 1.081 180 M CB 0.499 33.120 32.600 0.036 0.000 1.500 180 M HN 0.340 nan 8.290 nan 0.000 0.438 181 R N 2.929 123.460 120.500 0.052 0.000 2.740 181 R HA 0.570 4.910 4.340 -0.000 0.000 0.282 181 R C -0.799 175.537 176.300 0.061 0.000 0.969 181 R CA -0.690 55.452 56.100 0.069 0.000 0.918 181 R CB 1.627 31.968 30.300 0.069 0.000 1.175 181 R HN 0.580 nan 8.270 nan 0.000 0.464 182 K N 1.391 121.836 120.400 0.076 0.000 2.106 182 K HA 0.535 4.855 4.320 -0.000 0.000 0.246 182 K C -1.091 175.497 176.600 -0.020 0.000 0.987 182 K CA -0.776 55.544 56.287 0.055 0.000 0.904 182 K CB 2.052 34.607 32.500 0.092 0.000 1.071 182 K HN 0.265 nan 8.250 nan 0.000 0.453 183 V N 0.477 120.360 119.914 -0.052 0.000 3.206 183 V HA 0.071 4.191 4.120 -0.000 0.000 0.305 183 V C 0.171 175.964 176.094 -0.501 0.000 1.257 183 V CA -0.476 61.689 62.300 -0.225 0.000 1.057 183 V CB 2.133 33.866 31.823 -0.151 0.000 1.075 183 V HN 0.848 nan 8.190 nan 0.000 0.443 184 E N 1.358 121.155 120.200 -0.673 0.000 2.463 184 E HA -0.039 4.311 4.350 -0.000 0.000 0.201 184 E C 1.482 177.726 176.600 -0.594 0.000 1.045 184 E CA 0.992 56.814 56.400 -0.963 0.000 0.872 184 E CB 0.098 29.462 29.700 -0.560 0.000 0.797 184 E HN 1.029 nan 8.360 nan 0.000 0.538 185 A N 1.404 124.014 122.820 -0.351 0.000 2.066 185 A HA -0.290 4.030 4.320 -0.000 0.000 0.231 185 A C 1.141 178.640 177.584 -0.142 0.000 0.465 185 A CA 1.905 53.827 52.037 -0.190 0.000 1.110 185 A CB -1.702 17.204 19.000 -0.156 0.000 1.434 185 A HN 0.370 nan 8.150 nan 0.000 0.706 186 D N 0.630 120.931 120.400 -0.165 0.000 2.403 186 D HA 0.197 4.837 4.640 -0.000 0.000 0.260 186 D C 0.061 176.307 176.300 -0.090 0.000 1.243 186 D CA 1.081 55.017 54.000 -0.107 0.000 0.918 186 D CB -0.922 39.815 40.800 -0.104 0.000 0.939 186 D HN 0.649 nan 8.370 nan 0.000 0.507 187 C N 1.089 120.333 119.300 -0.093 0.000 2.329 187 C HA 0.413 4.873 4.460 -0.000 0.000 0.329 187 C C 1.100 176.070 174.990 -0.035 0.000 1.275 187 C CA -1.379 57.599 59.018 -0.066 0.000 1.726 187 C CB 1.073 28.764 27.740 -0.082 0.000 2.291 187 C HN 0.203 nan 8.230 nan 0.000 0.514 188 R N 1.661 122.152 120.500 -0.015 0.000 2.944 188 R HA 0.384 4.724 4.340 -0.000 0.000 0.279 188 R C 0.761 177.067 176.300 0.010 0.000 1.048 188 R CA 0.474 56.577 56.100 0.004 0.000 1.196 188 R CB 0.098 30.408 30.300 0.017 0.000 1.134 188 R HN 0.948 nan 8.270 nan 0.000 0.525 189 A N -0.594 122.242 122.820 0.026 0.000 2.011 189 A HA 0.077 4.397 4.320 -0.000 0.000 0.170 189 A C 0.052 177.677 177.584 0.068 0.000 1.938 189 A CA 0.437 52.497 52.037 0.038 0.000 1.498 189 A CB -0.332 18.691 19.000 0.037 0.000 1.619 189 A HN 1.021 nan 8.150 nan 0.000 0.343 190 T N -1.462 113.136 114.554 0.073 0.000 0.541 190 T HA -0.072 4.278 4.350 -0.000 0.000 0.774 190 T C -0.244 174.546 174.700 0.149 0.000 0.992 190 T CA 0.995 63.159 62.100 0.108 0.000 4.077 190 T CB -1.353 67.592 68.868 0.127 0.000 2.303 190 T HN 1.153 nan 8.240 nan 0.000 0.398 191 L N 2.824 124.122 121.223 0.125 0.000 2.397 191 L HA 0.815 5.155 4.340 -0.000 0.000 0.266 191 L C 1.481 178.367 176.870 0.026 0.000 1.040 191 L CA 0.563 55.452 54.840 0.082 0.000 0.800 191 L CB 0.899 42.977 42.059 0.032 0.000 1.324 191 L HN 1.968 nan 8.230 nan 0.000 0.469 192 G N 0.510 109.272 108.800 -0.063 0.000 2.722 192 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 192 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 192 G C -0.789 173.867 174.900 -0.406 0.000 1.282 192 G CA -0.794 44.191 45.100 -0.192 0.000 0.817 192 G HN 0.545 nan 8.290 nan 0.000 0.605 193 E N -0.298 119.724 120.200 -0.297 0.000 2.366 193 E HA 0.384 4.734 4.350 -0.000 0.000 0.266 193 E C 0.905 177.288 176.600 -0.363 0.000 1.051 193 E CA -0.477 55.795 56.400 -0.212 0.000 0.884 193 E CB 2.074 31.744 29.700 -0.051 0.000 1.006 193 E HN 0.867 nan 8.360 nan 0.000 0.417 194 V N 3.077 122.927 119.914 -0.108 0.000 2.673 194 V HA 0.113 4.233 4.120 -0.000 0.000 0.303 194 V C 0.870 177.005 176.094 0.067 0.000 1.046 194 V CA 0.576 62.977 62.300 0.170 0.000 1.126 194 V CB 0.349 32.380 31.823 0.346 0.000 0.934 194 V HN 0.767 nan 8.190 nan 0.000 0.487 195 G N 5.017 113.855 108.800 0.063 0.000 2.680 195 G HA2 0.026 3.986 3.960 -0.000 0.000 0.274 195 G HA3 0.026 3.986 3.960 -0.000 0.000 0.274 195 G C 0.739 175.668 174.900 0.049 0.000 1.292 195 G CA 0.744 45.868 45.100 0.039 0.000 1.007 195 G HN 1.447 nan 8.290 nan 0.000 0.578 196 N N -1.812 116.917 118.700 0.048 0.000 3.489 196 N HA -0.394 4.346 4.740 -0.000 0.000 0.206 196 N C 1.782 177.340 175.510 0.081 0.000 0.368 196 N CA 4.087 57.177 53.050 0.068 0.000 2.164 196 N CB -1.428 37.100 38.487 0.069 0.000 1.440 196 N HN 2.185 nan 8.380 nan 0.000 0.372 197 A N -0.233 122.644 122.820 0.096 0.000 3.275 197 A HA -0.335 3.985 4.320 -0.000 0.000 0.241 197 A C 1.126 178.779 177.584 0.115 0.000 0.607 197 A CA 2.784 54.884 52.037 0.105 0.000 1.181 197 A CB -2.506 16.548 19.000 0.090 0.000 1.304 197 A HN 0.985 nan 8.150 nan 0.000 0.682 198 E N -0.367 119.895 120.200 0.104 0.000 2.512 198 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 198 E C 1.215 177.876 176.600 0.100 0.000 1.083 198 E CA 0.763 57.215 56.400 0.087 0.000 0.873 198 E CB -0.458 29.282 29.700 0.066 0.000 0.897 198 E HN 0.932 nan 8.360 nan 0.000 0.514 199 H N 2.792 121.888 119.070 0.043 0.000 2.321 199 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 199 H C 2.164 177.518 175.328 0.043 0.000 1.087 199 H CA 2.293 58.367 56.048 0.043 0.000 1.319 199 H CB -0.120 29.664 29.762 0.036 0.000 1.379 199 H HN 0.333 nan 8.280 nan 0.000 0.501 200 M N -0.343 119.308 119.600 0.084 0.000 2.763 200 M HA -0.032 4.448 4.480 -0.000 0.000 0.244 200 M C 0.483 176.770 176.300 -0.022 0.000 1.065 200 M CA 0.933 56.249 55.300 0.027 0.000 1.070 200 M CB 0.150 32.800 32.600 0.083 0.000 1.494 200 M HN 0.219 nan 8.290 nan 0.000 0.546 201 L N 0.281 121.479 121.223 -0.041 0.000 2.513 201 L HA 0.286 4.626 4.340 -0.000 0.000 0.222 201 L C 1.218 178.062 176.870 -0.043 0.000 1.096 201 L CA 0.474 55.300 54.840 -0.022 0.000 0.857 201 L CB -0.567 41.493 42.059 0.002 0.000 1.026 201 L HN 0.409 nan 8.230 nan 0.000 0.469 202 R N -1.256 119.183 120.500 -0.103 0.000 2.862 202 R HA -0.057 4.283 4.340 -0.000 0.000 0.267 202 R C 0.865 177.140 176.300 -0.043 0.000 0.995 202 R CA 0.684 56.732 56.100 -0.085 0.000 1.140 202 R CB 0.707 30.907 30.300 -0.166 0.000 1.031 202 R HN -0.082 nan 8.270 nan 0.000 0.459 203 V N 1.988 121.894 119.914 -0.013 0.000 3.443 203 V HA 0.081 4.201 4.120 -0.000 0.000 0.277 203 V C 0.828 176.924 176.094 0.004 0.000 1.648 203 V CA 0.635 62.936 62.300 0.003 0.000 1.058 203 V CB -0.359 31.481 31.823 0.029 0.000 0.877 203 V HN 0.904 nan 8.190 nan 0.000 0.417 204 L N 0.213 121.444 121.223 0.015 0.000 3.572 204 L HA -0.360 3.980 4.340 -0.000 0.000 0.053 204 L C 1.711 178.588 176.870 0.011 0.000 4.349 204 L CA 1.892 56.740 54.840 0.013 0.000 0.629 204 L CB -1.992 40.047 42.059 -0.035 0.000 3.504 204 L HN 0.741 nan 8.230 nan 0.000 0.812 205 G N -0.332 108.458 108.800 -0.016 0.000 3.178 205 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.200 205 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.200 205 G C -0.045 174.811 174.900 -0.072 0.000 1.831 205 G CA 0.331 45.432 45.100 0.000 0.000 1.470 205 G HN 0.748 nan 8.290 nan 0.000 0.591 206 K N 1.200 121.535 120.400 -0.108 0.000 2.106 206 K HA 0.852 5.172 4.320 -0.000 0.000 0.246 206 K C 1.448 177.903 176.600 -0.241 0.000 0.987 206 K CA 0.177 56.368 56.287 -0.160 0.000 0.904 206 K CB 2.029 34.434 32.500 -0.160 0.000 1.071 206 K HN 0.842 nan 8.250 nan 0.000 0.453 207 A N 1.956 124.643 122.820 -0.221 0.000 1.908 207 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 207 A C 2.203 179.567 177.584 -0.366 0.000 1.181 207 A CA 2.092 53.990 52.037 -0.231 0.000 0.627 207 A CB -1.653 17.247 19.000 -0.166 0.000 0.818 207 A HN 1.004 nan 8.150 nan 0.000 0.445 208 G N -0.139 108.373 108.800 -0.479 0.000 2.574 208 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 208 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 208 G C 1.806 175.842 174.900 -1.441 0.000 1.173 208 G CA 2.323 46.936 45.100 -0.811 0.000 0.772 208 G HN 0.999 nan 8.290 nan 0.000 0.585 209 A N 1.352 123.302 122.820 -1.451 0.000 1.873 209 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 209 A C 2.918 180.137 177.584 -0.609 0.000 1.269 209 A CA 3.579 54.966 52.037 -1.083 0.000 0.671 209 A CB -1.357 17.446 19.000 -0.328 0.000 0.842 209 A HN 1.295 nan 8.150 nan 0.000 0.460 210 A N -1.516 121.108 122.820 -0.328 0.000 1.892 210 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 210 A C 2.270 179.792 177.584 -0.104 0.000 1.188 210 A CA 2.001 53.956 52.037 -0.137 0.000 0.631 210 A CB -0.558 18.375 19.000 -0.111 0.000 0.822 210 A HN 0.462 nan 8.150 nan 0.000 0.447 211 R N -0.651 119.739 120.500 -0.184 0.000 2.088 211 R HA -0.202 4.138 4.340 -0.000 0.000 0.232 211 R C 1.932 178.276 176.300 0.074 0.000 1.136 211 R CA 1.887 57.946 56.100 -0.068 0.000 0.926 211 R CB -1.315 28.928 30.300 -0.096 0.000 0.837 211 R HN 0.957 nan 8.270 nan 0.000 0.429 212 W N 0.850 122.163 121.300 0.022 0.000 2.848 212 W HA 0.073 4.733 4.660 -0.000 0.000 0.241 212 W C 1.135 177.681 176.519 0.045 0.000 1.289 212 W CA -0.257 57.101 57.345 0.021 0.000 1.396 212 W CB -0.811 28.642 29.460 -0.012 0.000 1.138 212 W HN -0.009 nan 8.180 nan 0.000 0.677 213 R N 0.601 121.350 120.500 0.414 0.000 2.334 213 R HA 0.278 4.618 4.340 -0.000 0.000 0.216 213 R C 1.275 177.705 176.300 0.215 0.000 0.905 213 R CA 0.684 56.986 56.100 0.337 0.000 1.064 213 R CB -0.184 30.260 30.300 0.239 0.000 1.046 213 R HN 0.211 nan 8.270 nan 0.000 0.508 214 G N 0.482 109.392 108.800 0.184 0.000 2.356 214 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.233 214 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.233 214 G C -0.715 174.250 174.900 0.109 0.000 1.105 214 G CA -0.064 45.121 45.100 0.141 0.000 0.861 214 G HN 0.126 nan 8.290 nan 0.000 0.493 215 V N 1.014 120.981 119.914 0.088 0.000 2.509 215 V HA 0.483 4.603 4.120 -0.000 0.000 0.289 215 V C 0.416 176.536 176.094 0.043 0.000 1.026 215 V CA -1.475 60.866 62.300 0.068 0.000 0.872 215 V CB 1.430 33.281 31.823 0.048 0.000 1.017 215 V HN 0.408 nan 8.190 nan 0.000 0.436 216 R N 4.498 125.038 120.500 0.066 0.000 2.679 216 R HA 0.401 4.741 4.340 -0.000 0.000 0.269 216 R C -2.193 174.104 176.300 -0.005 0.000 1.076 216 R CA -1.615 54.514 56.100 0.048 0.000 1.160 216 R CB 0.682 31.034 30.300 0.087 0.000 1.054 216 R HN 0.440 nan 8.270 nan 0.000 0.507 217 P HA 0.060 nan 4.420 nan 0.000 0.271 217 P C -0.604 176.598 177.300 -0.162 0.000 1.233 217 P CA -0.055 62.990 63.100 -0.091 0.000 0.789 217 P CB 0.534 32.199 31.700 -0.058 0.000 0.951 218 T N 0.724 115.123 114.554 -0.258 0.000 2.807 218 T HA 0.319 4.669 4.350 -0.000 0.000 0.279 218 T C -0.227 174.398 174.700 -0.125 0.000 0.993 218 T CA -0.461 61.414 62.100 -0.374 0.000 0.970 218 T CB 0.922 69.414 68.868 -0.626 0.000 0.950 218 T HN 0.085 nan 8.240 nan 0.000 0.441 219 V N 5.156 125.059 119.914 -0.019 0.000 2.385 219 V HA 0.342 4.462 4.120 -0.000 0.000 0.269 219 V C 0.916 177.006 176.094 -0.007 0.000 1.043 219 V CA -0.900 61.396 62.300 -0.007 0.000 0.906 219 V CB 0.469 32.300 31.823 0.015 0.000 0.995 219 V HN 0.754 nan 8.190 nan 0.000 0.467 220 R N 2.758 123.237 120.500 -0.034 0.000 3.127 220 R HA 0.192 4.532 4.340 -0.000 0.000 0.290 220 R C 1.601 177.834 176.300 -0.111 0.000 1.089 220 R CA 0.764 56.837 56.100 -0.044 0.000 1.188 220 R CB 0.015 30.289 30.300 -0.044 0.000 1.175 220 R HN 0.827 nan 8.270 nan 0.000 0.550 221 G N -1.294 107.408 108.800 -0.162 0.000 2.641 221 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.211 221 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.211 221 G C 1.017 175.734 174.900 -0.305 0.000 1.190 221 G CA 0.394 45.267 45.100 -0.377 0.000 0.842 221 G HN 0.549 nan 8.290 nan 0.000 0.585 222 T N 1.217 115.587 114.554 -0.306 0.000 3.570 222 T HA 0.307 4.657 4.350 -0.000 0.000 0.258 222 T C 1.776 176.369 174.700 -0.179 0.000 1.178 222 T CA 1.279 63.189 62.100 -0.317 0.000 1.002 222 T CB -0.439 68.221 68.868 -0.348 0.000 0.993 222 T HN 0.307 nan 8.240 nan 0.000 0.567 223 A N 0.495 123.227 122.820 -0.146 0.000 2.108 223 A HA 0.472 4.792 4.320 -0.000 0.000 0.206 223 A C 0.954 178.489 177.584 -0.082 0.000 1.212 223 A CA -0.162 51.818 52.037 -0.096 0.000 0.843 223 A CB 0.118 19.073 19.000 -0.075 0.000 0.902 223 A HN 0.666 nan 8.150 nan 0.000 0.477 224 M N -0.341 119.204 119.600 -0.092 0.000 2.494 224 M HA 0.448 4.928 4.480 -0.000 0.000 0.300 224 M C -0.725 175.541 176.300 -0.057 0.000 1.189 224 M CA -0.739 54.524 55.300 -0.061 0.000 0.982 224 M CB 0.164 32.738 32.600 -0.044 0.000 1.534 224 M HN 0.090 nan 8.290 nan 0.000 0.488 225 N N 0.320 118.998 118.700 -0.037 0.000 2.483 225 N HA 0.251 4.991 4.740 -0.000 0.000 0.269 225 N C -2.204 173.293 175.510 -0.022 0.000 1.209 225 N CA -1.128 51.903 53.050 -0.033 0.000 0.969 225 N CB 0.203 38.674 38.487 -0.026 0.000 1.173 225 N HN 0.399 nan 8.380 nan 0.000 0.475 226 P HA -0.256 nan 4.420 nan 0.000 0.217 226 P C 1.434 178.724 177.300 -0.017 0.000 1.162 226 P CA 1.294 64.386 63.100 -0.013 0.000 0.901 226 P CB -0.013 31.678 31.700 -0.015 0.000 0.793 227 V N -2.617 117.285 119.914 -0.021 0.000 2.944 227 V HA -0.200 3.920 4.120 -0.000 0.000 0.265 227 V C 1.254 177.325 176.094 -0.038 0.000 1.125 227 V CA 2.294 64.577 62.300 -0.028 0.000 1.145 227 V CB -1.220 30.590 31.823 -0.022 0.000 0.725 227 V HN 0.064 nan 8.190 nan 0.000 0.510 228 D N -1.339 119.044 120.400 -0.029 0.000 2.423 228 D HA 0.195 4.835 4.640 -0.000 0.000 0.208 228 D C 0.390 176.675 176.300 -0.025 0.000 1.068 228 D CA 0.574 54.554 54.000 -0.033 0.000 0.860 228 D CB 0.371 41.162 40.800 -0.015 0.000 0.992 228 D HN 0.689 nan 8.370 nan 0.000 0.504 229 H N -0.952 118.033 119.070 -0.142 0.000 3.114 229 H HA 0.126 4.682 4.556 -0.000 0.000 0.325 229 H C -2.438 172.806 175.328 -0.141 0.000 1.206 229 H CA -0.902 55.033 56.048 -0.188 0.000 1.316 229 H CB 1.984 31.640 29.762 -0.176 0.000 1.981 229 H HN -0.351 nan 8.280 nan 0.000 0.527 230 P HA -0.086 nan 4.420 nan 0.000 0.220 230 P C 0.519 177.971 177.300 0.253 0.000 1.144 230 P CA 1.404 64.545 63.100 0.069 0.000 0.800 230 P CB -0.049 31.597 31.700 -0.090 0.000 0.772 231 H N -1.833 117.434 119.070 0.328 0.000 2.555 231 H HA 0.159 4.715 4.556 -0.000 0.000 0.283 231 H C 1.896 177.059 175.328 -0.276 0.000 1.037 231 H CA -0.404 55.518 56.048 -0.210 0.000 1.169 231 H CB -0.119 29.325 29.762 -0.530 0.000 1.375 231 H HN 0.123 nan 8.280 nan 0.000 0.582 232 G N 1.160 109.960 108.800 -0.000 0.000 2.996 232 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.201 232 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.201 232 G C 0.843 175.674 174.900 -0.115 0.000 1.415 232 G CA 0.454 45.521 45.100 -0.055 0.000 0.789 232 G HN 0.682 nan 8.290 nan 0.000 0.722 233 G N -2.179 106.566 108.800 -0.091 0.000 2.806 233 G HA2 0.433 4.393 3.960 -0.000 0.000 0.236 233 G HA3 0.433 4.393 3.960 -0.000 0.000 0.236 233 G C 0.407 175.259 174.900 -0.080 0.000 1.387 233 G CA 0.464 45.505 45.100 -0.099 0.000 0.884 233 G HN 2.359 nan 8.290 nan 0.000 0.560 234 G N -2.376 106.384 108.800 -0.067 0.000 2.344 234 G HA2 0.624 4.584 3.960 -0.000 0.000 0.282 234 G HA3 0.624 4.584 3.960 -0.000 0.000 0.282 234 G C -0.016 174.861 174.900 -0.037 0.000 1.281 234 G CA 0.712 45.781 45.100 -0.052 0.000 0.877 234 G HN 2.050 nan 8.290 nan 0.000 0.494 235 E N -1.256 118.926 120.200 -0.030 0.000 2.476 235 E HA 0.127 4.477 4.350 -0.000 0.000 0.251 235 E C 0.521 177.109 176.600 -0.021 0.000 1.130 235 E CA 2.553 58.940 56.400 -0.022 0.000 0.736 235 E CB -1.376 28.314 29.700 -0.018 0.000 1.298 235 E HN 2.644 nan 8.360 nan 0.000 0.400 236 G N 0.070 108.856 108.800 -0.024 0.000 2.698 236 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.360 236 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.360 236 G C 0.380 175.267 174.900 -0.021 0.000 1.005 236 G CA -0.059 45.029 45.100 -0.020 0.000 1.293 236 G HN 0.311 nan 8.290 nan 0.000 0.590 237 R N 0.143 120.626 120.500 -0.028 0.000 3.852 237 R HA -0.346 3.994 4.340 -0.000 0.000 0.396 237 R C 1.078 177.358 176.300 -0.033 0.000 0.269 237 R CA 2.111 58.195 56.100 -0.028 0.000 1.262 237 R CB -1.800 28.496 30.300 -0.007 0.000 0.922 237 R HN 1.882 nan 8.270 nan 0.000 0.581 238 N N -1.555 117.146 118.700 0.001 0.000 5.004 238 N HA -0.202 4.538 4.740 -0.000 0.000 0.355 238 N C -0.040 175.495 175.510 0.042 0.000 1.431 238 N CA 1.383 54.443 53.050 0.018 0.000 2.808 238 N CB -0.727 37.753 38.487 -0.012 0.000 0.470 238 N HN 0.454 nan 8.380 nan 0.000 0.793 239 F N -0.482 119.417 119.950 -0.084 0.000 1.819 239 F HA 0.342 4.869 4.527 -0.000 0.000 0.232 239 F C 1.485 177.228 175.800 -0.094 0.000 1.257 239 F CA 1.564 59.493 58.000 -0.119 0.000 1.283 239 F CB -0.527 38.382 39.000 -0.153 0.000 1.979 239 F HN 0.849 nan 8.300 nan 0.000 0.161 240 G N 3.318 112.280 108.800 0.271 0.000 2.337 240 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.290 240 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.290 240 G C 0.027 175.007 174.900 0.133 0.000 1.003 240 G CA 1.152 46.317 45.100 0.109 0.000 0.825 240 G HN 0.488 nan 8.290 nan 0.000 0.509 241 K N -1.447 119.157 120.400 0.341 0.000 2.444 241 K HA 0.534 4.854 4.320 -0.000 0.000 0.252 241 K C -0.655 176.086 176.600 0.235 0.000 0.993 241 K CA -1.104 55.363 56.287 0.300 0.000 0.847 241 K CB 1.418 34.136 32.500 0.362 0.000 1.340 241 K HN 0.276 nan 8.250 nan 0.000 0.446 242 H N 0.954 120.199 119.070 0.292 0.000 2.548 242 H HA 0.169 4.725 4.556 -0.000 0.000 0.331 242 H C -2.286 173.293 175.328 0.419 0.000 1.093 242 H CA -1.409 54.771 56.048 0.220 0.000 1.367 242 H CB 0.685 30.532 29.762 0.140 0.000 1.455 242 H HN 0.130 nan 8.280 nan 0.000 0.519 243 P HA -0.058 nan 4.420 nan 0.000 0.260 243 P C -1.084 176.447 177.300 0.385 0.000 1.207 243 P CA 0.285 63.726 63.100 0.568 0.000 0.780 243 P CB 0.129 32.005 31.700 0.293 0.000 0.789 244 V N 0.900 120.962 119.914 0.246 0.000 2.876 244 V HA 0.707 4.827 4.120 -0.000 0.000 0.312 244 V C 0.225 176.286 176.094 -0.054 0.000 1.085 244 V CA -0.986 61.352 62.300 0.063 0.000 0.945 244 V CB 1.586 33.444 31.823 0.059 0.000 1.017 244 V HN 0.485 nan 8.190 nan 0.000 0.428 245 T N 0.523 115.107 114.554 0.050 0.000 2.856 245 T HA 0.299 4.649 4.350 -0.000 0.000 0.306 245 T C -1.468 173.152 174.700 -0.134 0.000 1.062 245 T CA -0.608 61.555 62.100 0.105 0.000 1.083 245 T CB 0.648 69.685 68.868 0.282 0.000 0.984 245 T HN 0.672 nan 8.240 nan 0.000 0.542 246 P HA -0.053 nan 4.420 nan 0.000 0.228 246 P C 0.023 176.575 177.300 -1.246 0.000 1.143 246 P CA 1.078 63.366 63.100 -1.353 0.000 0.771 246 P CB -0.040 30.717 31.700 -1.572 0.000 0.764 247 W N -1.177 119.974 121.300 -0.249 0.000 2.145 247 W HA 0.436 5.096 4.660 -0.000 0.000 0.370 247 W C 0.475 176.925 176.519 -0.115 0.000 0.850 247 W CA -0.391 56.859 57.345 -0.158 0.000 2.615 247 W CB -0.230 29.167 29.460 -0.106 0.000 1.376 247 W HN -0.032 nan 8.180 nan 0.000 0.654 248 G N 2.014 110.802 108.800 -0.020 0.000 2.354 248 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.278 248 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.278 248 G C -0.739 174.199 174.900 0.063 0.000 0.953 248 G CA 0.304 45.415 45.100 0.017 0.000 1.346 248 G HN 0.185 nan 8.290 nan 0.000 0.467 249 V N 2.017 121.974 119.914 0.072 0.000 2.555 249 V HA 0.350 4.470 4.120 -0.000 0.000 0.283 249 V C 0.385 176.525 176.094 0.077 0.000 1.020 249 V CA -1.076 61.268 62.300 0.073 0.000 0.883 249 V CB 1.650 33.525 31.823 0.086 0.000 1.030 249 V HN 0.812 nan 8.190 nan 0.000 0.448 250 Q N 1.732 121.571 119.800 0.066 0.000 2.841 250 Q HA -0.086 4.254 4.340 -0.000 0.000 0.330 250 Q C 0.474 176.524 176.000 0.084 0.000 1.136 250 Q CA 0.829 56.680 55.803 0.080 0.000 1.129 250 Q CB -0.435 28.319 28.738 0.026 0.000 0.992 250 Q HN 0.772 nan 8.270 nan 0.000 0.411 251 T N 1.995 116.619 114.554 0.115 0.000 3.361 251 T HA 0.058 4.408 4.350 -0.000 0.000 0.251 251 T C 0.669 175.426 174.700 0.095 0.000 1.131 251 T CA 0.341 62.506 62.100 0.109 0.000 1.001 251 T CB 0.063 69.014 68.868 0.137 0.000 1.003 251 T HN 0.351 nan 8.240 nan 0.000 0.558 252 K N 0.118 120.568 120.400 0.083 0.000 2.491 252 K HA 0.392 4.712 4.320 -0.000 0.000 0.211 252 K C 1.042 177.668 176.600 0.044 0.000 1.210 252 K CA -0.056 56.270 56.287 0.065 0.000 1.003 252 K CB 1.035 33.580 32.500 0.074 0.000 1.009 252 K HN 0.336 nan 8.250 nan 0.000 0.577 253 G N -0.491 108.330 108.800 0.036 0.000 3.247 253 G HA2 0.480 4.440 3.960 -0.000 0.000 0.226 253 G HA3 0.480 4.440 3.960 -0.000 0.000 0.226 253 G C -1.074 173.835 174.900 0.016 0.000 1.220 253 G CA -0.516 44.595 45.100 0.019 0.000 0.875 253 G HN -0.086 nan 8.290 nan 0.000 0.606 254 K N -2.158 118.246 120.400 0.006 0.000 0.920 254 K HA -0.164 4.156 4.320 -0.000 0.000 0.792 254 K C 0.233 176.836 176.600 0.005 0.000 1.965 254 K CA 1.067 57.356 56.287 0.003 0.000 1.409 254 K CB -0.687 31.816 32.500 0.006 0.000 2.594 254 K HN 0.579 nan 8.250 nan 0.000 0.329 255 K N -0.602 119.799 120.400 0.001 0.000 2.603 255 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 255 K C 0.679 177.276 176.600 -0.005 0.000 1.500 255 K CA 1.344 57.631 56.287 -0.000 0.000 1.059 255 K CB 0.420 32.919 32.500 -0.003 0.000 1.416 255 K HN 0.914 nan 8.250 nan 0.000 0.562 256 T N -1.581 112.967 114.554 -0.010 0.000 10.222 256 T HA -0.311 4.039 4.350 -0.000 0.000 0.382 256 T C 0.374 175.061 174.700 -0.022 0.000 1.698 256 T CA 1.426 63.516 62.100 -0.018 0.000 2.662 256 T CB -1.433 67.423 68.868 -0.020 0.000 2.712 256 T HN 0.213 nan 8.240 nan 0.000 1.066 257 R N 2.340 122.830 120.500 -0.017 0.000 2.435 257 R HA 0.376 4.716 4.340 -0.000 0.000 0.325 257 R C -0.266 176.021 176.300 -0.023 0.000 1.149 257 R CA 0.936 57.025 56.100 -0.019 0.000 0.995 257 R CB -0.457 29.835 30.300 -0.013 0.000 1.008 257 R HN 0.497 nan 8.270 nan 0.000 0.470 258 S N 4.333 120.016 115.700 -0.029 0.000 2.252 258 S HA 0.182 4.652 4.470 -0.000 0.000 0.187 258 S C 0.148 174.725 174.600 -0.037 0.000 1.587 258 S CA -0.766 57.415 58.200 -0.031 0.000 1.215 258 S CB 0.251 63.433 63.200 -0.031 0.000 1.085 258 S HN 0.745 nan 8.310 nan 0.000 0.466 259 N N 3.094 121.770 118.700 -0.041 0.000 2.607 259 N HA 0.120 4.860 4.740 -0.000 0.000 0.207 259 N C 0.725 176.198 175.510 -0.062 0.000 1.040 259 N CA 0.452 53.471 53.050 -0.052 0.000 0.947 259 N CB 0.003 38.457 38.487 -0.055 0.000 1.293 259 N HN 0.713 nan 8.380 nan 0.000 0.446 260 K N 0.132 120.494 120.400 -0.063 0.000 3.445 260 K HA -0.252 4.068 4.320 -0.000 0.000 0.316 260 K C 1.224 177.767 176.600 -0.095 0.000 1.278 260 K CA 1.459 57.706 56.287 -0.068 0.000 0.976 260 K CB -0.480 31.988 32.500 -0.053 0.000 1.238 260 K HN 0.321 nan 8.250 nan 0.000 0.430 261 R N -0.192 120.235 120.500 -0.120 0.000 2.119 261 R HA 0.004 4.344 4.340 -0.000 0.000 0.202 261 R C 1.883 178.005 176.300 -0.296 0.000 1.114 261 R CA 1.298 57.296 56.100 -0.171 0.000 1.089 261 R CB -0.074 30.142 30.300 -0.140 0.000 1.000 261 R HN 0.260 nan 8.270 nan 0.000 0.487 262 T N -1.373 113.016 114.554 -0.275 0.000 3.113 262 T HA 0.037 4.387 4.350 -0.000 0.000 0.256 262 T C 0.784 175.339 174.700 -0.242 0.000 1.131 262 T CA 0.678 62.545 62.100 -0.388 0.000 1.074 262 T CB -0.054 68.716 68.868 -0.164 0.000 0.944 262 T HN 0.130 nan 8.240 nan 0.000 0.516 263 D N 2.443 122.752 120.400 -0.153 0.000 2.203 263 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 263 D C 1.887 178.158 176.300 -0.047 0.000 0.997 263 D CA 1.517 55.474 54.000 -0.072 0.000 0.863 263 D CB -0.260 40.502 40.800 -0.063 0.000 0.928 263 D HN 0.612 nan 8.370 nan 0.000 0.458 264 K N 0.500 120.830 120.400 -0.116 0.000 2.211 264 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 264 K C 1.187 177.920 176.600 0.221 0.000 1.050 264 K CA 0.958 57.236 56.287 -0.015 0.000 0.945 264 K CB -0.532 31.914 32.500 -0.090 0.000 0.732 264 K HN 0.223 nan 8.250 nan 0.000 0.451 265 F N 1.040 120.996 119.950 0.009 0.000 2.696 265 F HA 0.295 4.822 4.527 -0.000 0.000 0.296 265 F C 0.058 175.876 175.800 0.030 0.000 1.181 265 F CA -0.711 57.311 58.000 0.037 0.000 1.411 265 F CB 0.125 39.162 39.000 0.062 0.000 1.014 265 F HN -0.087 nan 8.300 nan 0.000 0.512 266 I N -0.001 120.678 120.570 0.182 0.000 2.619 266 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 266 I C 0.419 176.578 176.117 0.071 0.000 1.100 266 I CA -0.590 60.773 61.300 0.106 0.000 1.043 266 I CB 2.392 40.434 38.000 0.070 0.000 1.239 266 I HN -0.188 nan 8.210 nan 0.000 0.420 267 V N 2.754 122.703 119.914 0.057 0.000 2.870 267 V HA 0.363 4.483 4.120 -0.000 0.000 0.232 267 V C 0.860 176.972 176.094 0.031 0.000 1.161 267 V CA 0.051 62.376 62.300 0.041 0.000 1.204 267 V CB -0.179 31.668 31.823 0.039 0.000 1.003 267 V HN 0.577 nan 8.190 nan 0.000 0.499 268 R N 1.792 122.311 120.500 0.031 0.000 2.272 268 R HA 0.396 4.736 4.340 -0.000 0.000 0.323 268 R C -0.485 175.829 176.300 0.024 0.000 1.002 268 R CA -0.474 55.641 56.100 0.025 0.000 0.900 268 R CB 0.907 31.222 30.300 0.024 0.000 1.151 268 R HN 0.348 nan 8.270 nan 0.000 0.507 269 R N 2.356 122.868 120.500 0.020 0.000 2.585 269 R HA -0.011 4.329 4.340 -0.000 0.000 0.275 269 R C 0.533 176.842 176.300 0.016 0.000 1.018 269 R CA 0.143 56.254 56.100 0.018 0.000 1.072 269 R CB 0.456 30.764 30.300 0.013 0.000 0.953 269 R HN 0.476 nan 8.270 nan 0.000 0.419 270 R N 1.643 122.152 120.500 0.014 0.000 2.566 270 R HA -0.090 4.250 4.340 -0.000 0.000 0.273 270 R C -0.320 175.986 176.300 0.011 0.000 0.981 270 R CA 0.813 56.920 56.100 0.012 0.000 1.091 270 R CB 0.455 30.760 30.300 0.008 0.000 0.924 270 R HN 0.579 nan 8.270 nan 0.000 0.411 271 S N 0.000 115.707 115.700 0.012 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.207 58.200 0.012 0.000 1.107 271 S CB 0.000 63.208 63.200 0.013 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517