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 2qov_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 0.000 177.596 177.584 0.019 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 V N -2.380 117.543 119.914 0.016 0.000 2.635 2 V HA 0.527 4.647 4.120 -0.000 0.000 0.233 2 V C 0.981 177.082 176.094 0.011 0.000 1.097 2 V CA 0.513 62.822 62.300 0.015 0.000 1.134 2 V CB -1.430 30.400 31.823 0.012 0.000 0.841 2 V HN 2.218 nan 8.190 nan 0.000 0.496 3 V N 1.449 121.368 119.914 0.008 0.000 3.584 3 V HA -0.192 3.928 4.120 -0.000 0.000 0.512 3 V C 0.957 177.054 176.094 0.006 0.000 0.682 3 V CA 1.060 63.363 62.300 0.005 0.000 2.064 3 V CB -1.041 30.785 31.823 0.005 0.000 2.486 3 V HN 0.950 nan 8.190 nan 0.000 0.511 4 K N 1.900 122.300 120.400 0.001 0.000 2.822 4 K HA 0.438 4.758 4.320 -0.000 0.000 0.237 4 K C 0.234 176.837 176.600 0.004 0.000 1.128 4 K CA 0.850 57.136 56.287 -0.001 0.000 1.317 4 K CB 0.429 32.921 32.500 -0.013 0.000 1.759 4 K HN 0.952 nan 8.250 nan 0.000 0.520 5 C N 1.189 120.488 119.300 -0.001 0.000 3.252 5 C HA 0.147 4.607 4.460 -0.000 0.000 0.447 5 C C -1.355 173.633 174.990 -0.002 0.000 0.926 5 C CA -1.062 57.959 59.018 0.005 0.000 1.211 5 C CB 0.981 28.732 27.740 0.019 0.000 1.616 5 C HN 0.616 nan 8.230 nan 0.000 0.626 6 K N 4.183 124.583 120.400 -0.001 0.000 2.440 6 K HA 0.042 4.362 4.320 -0.000 0.000 0.275 6 K C -2.266 174.334 176.600 -0.001 0.000 1.082 6 K CA -0.565 55.720 56.287 -0.004 0.000 1.135 6 K CB 0.439 32.938 32.500 -0.001 0.000 0.864 6 K HN 0.395 nan 8.250 nan 0.000 0.479 7 P HA -0.009 nan 4.420 nan 0.000 0.262 7 P C 0.439 177.743 177.300 0.007 0.000 1.455 7 P CA 0.349 63.446 63.100 -0.005 0.000 1.217 7 P CB 0.071 31.756 31.700 -0.024 0.000 1.625 8 T N -1.516 113.048 114.554 0.016 0.000 3.022 8 T HA 0.163 4.513 4.350 -0.000 0.000 0.250 8 T C 0.637 175.352 174.700 0.024 0.000 1.060 8 T CA 0.117 62.228 62.100 0.017 0.000 1.013 8 T CB 0.041 68.919 68.868 0.018 0.000 0.982 8 T HN 0.317 nan 8.240 nan 0.000 0.508 9 S N 1.177 116.896 115.700 0.032 0.000 2.618 9 S HA 0.573 5.043 4.470 -0.000 0.000 0.277 9 S C -2.736 171.890 174.600 0.043 0.000 1.138 9 S CA -1.329 56.893 58.200 0.036 0.000 0.844 9 S CB 1.924 65.149 63.200 0.041 0.000 1.127 9 S HN -0.024 nan 8.310 nan 0.000 0.474 10 P HA 0.228 nan 4.420 nan 0.000 0.259 10 P C 0.715 178.044 177.300 0.049 0.000 1.307 10 P CA 0.599 63.724 63.100 0.043 0.000 0.768 10 P CB -0.438 31.277 31.700 0.026 0.000 1.199 11 G N -0.402 108.433 108.800 0.059 0.000 2.351 11 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.169 11 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.169 11 G C 1.211 176.162 174.900 0.086 0.000 1.484 11 G CA -0.147 44.984 45.100 0.051 0.000 0.715 11 G HN 0.031 nan 8.290 nan 0.000 1.084 12 R N 1.316 121.863 120.500 0.079 0.000 2.547 12 R HA 0.279 4.619 4.340 -0.000 0.000 0.258 12 R C 1.696 178.041 176.300 0.075 0.000 1.115 12 R CA -0.127 56.019 56.100 0.077 0.000 1.152 12 R CB -0.404 29.932 30.300 0.061 0.000 1.221 12 R HN 0.468 nan 8.270 nan 0.000 0.539 13 R N -1.172 119.402 120.500 0.123 0.000 2.146 13 R HA -0.005 4.335 4.340 -0.000 0.000 0.206 13 R C 0.431 176.704 176.300 -0.046 0.000 1.049 13 R CA 0.809 56.936 56.100 0.044 0.000 1.029 13 R CB 0.224 30.549 30.300 0.041 0.000 0.949 13 R HN 0.220 nan 8.270 nan 0.000 0.471 14 H N -0.696 118.372 119.070 -0.003 0.000 2.586 14 H HA 0.209 4.765 4.556 -0.000 0.000 0.273 14 H C -0.034 175.292 175.328 -0.003 0.000 0.997 14 H CA -0.154 55.890 56.048 -0.006 0.000 1.177 14 H CB 0.694 30.449 29.762 -0.013 0.000 1.471 14 H HN -0.128 nan 8.280 nan 0.000 0.538 15 V N 2.445 122.430 119.914 0.118 0.000 2.456 15 V HA -0.050 4.070 4.120 -0.000 0.000 0.247 15 V C 0.245 176.370 176.094 0.052 0.000 1.056 15 V CA 0.272 62.618 62.300 0.076 0.000 1.203 15 V CB -0.902 30.965 31.823 0.074 0.000 1.185 15 V HN 0.108 nan 8.190 nan 0.000 0.477 16 V N 6.876 126.817 119.914 0.045 0.000 2.217 16 V HA 0.185 4.305 4.120 -0.000 0.000 0.264 16 V C 0.863 176.972 176.094 0.024 0.000 1.107 16 V CA -0.849 61.467 62.300 0.027 0.000 0.913 16 V CB 0.182 32.017 31.823 0.019 0.000 1.153 16 V HN 0.933 nan 8.190 nan 0.000 0.469 17 K N 2.502 122.920 120.400 0.030 0.000 2.143 17 K HA 0.600 4.920 4.320 -0.000 0.000 0.239 17 K C -0.522 176.093 176.600 0.025 0.000 1.048 17 K CA -0.449 55.858 56.287 0.033 0.000 0.867 17 K CB 1.481 34.003 32.500 0.038 0.000 1.088 17 K HN 0.273 nan 8.250 nan 0.000 0.510 18 V N 0.231 120.164 119.914 0.031 0.000 2.841 18 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 18 V C -1.427 174.689 176.094 0.037 0.000 1.090 18 V CA -0.542 61.778 62.300 0.034 0.000 0.930 18 V CB 1.929 33.779 31.823 0.045 0.000 1.014 18 V HN 0.755 nan 8.190 nan 0.000 0.425 19 V N 2.786 122.719 119.914 0.031 0.000 3.012 19 V HA 0.705 4.824 4.120 -0.000 0.000 0.307 19 V C -1.001 175.110 176.094 0.029 0.000 1.166 19 V CA -0.808 61.506 62.300 0.023 0.000 0.974 19 V CB 1.985 33.811 31.823 0.005 0.000 1.040 19 V HN 0.970 nan 8.190 nan 0.000 0.428 20 N N 3.731 122.449 118.700 0.030 0.000 2.804 20 N HA 0.512 5.252 4.740 -0.000 0.000 0.251 20 N C -1.297 174.228 175.510 0.025 0.000 1.250 20 N CA -1.673 51.398 53.050 0.035 0.000 0.820 20 N CB 1.951 40.471 38.487 0.055 0.000 1.156 20 N HN 0.548 nan 8.380 nan 0.000 0.512 21 P HA -0.243 nan 4.420 nan 0.000 0.218 21 P C 0.379 177.691 177.300 0.021 0.000 1.146 21 P CA 1.378 64.485 63.100 0.011 0.000 0.820 21 P CB 0.232 31.938 31.700 0.009 0.000 0.778 22 E N -1.111 119.107 120.200 0.029 0.000 2.516 22 E HA -0.013 4.337 4.350 -0.000 0.000 0.199 22 E C 0.384 177.018 176.600 0.057 0.000 1.069 22 E CA -0.258 56.165 56.400 0.038 0.000 0.876 22 E CB -0.441 29.279 29.700 0.033 0.000 0.843 22 E HN 0.128 nan 8.360 nan 0.000 0.530 23 L N 3.163 124.420 121.223 0.057 0.000 2.325 23 L HA 0.108 4.448 4.340 -0.000 0.000 0.284 23 L C -0.205 176.718 176.870 0.090 0.000 1.089 23 L CA -0.466 54.422 54.840 0.081 0.000 0.836 23 L CB 0.099 42.200 42.059 0.070 0.000 1.184 23 L HN 0.217 nan 8.230 nan 0.000 0.444 24 H N 4.469 123.562 119.070 0.038 0.000 3.195 24 H HA -0.067 4.489 4.556 -0.000 0.000 0.302 24 H C -0.418 174.930 175.328 0.034 0.000 0.950 24 H CA 0.828 56.898 56.048 0.037 0.000 1.398 24 H CB 0.266 30.058 29.762 0.050 0.000 1.377 24 H HN 0.473 nan 8.280 nan 0.000 0.572 25 K N 4.628 124.809 120.400 -0.365 0.000 2.290 25 K HA 0.487 4.807 4.320 -0.000 0.000 0.250 25 K C -0.417 175.875 176.600 -0.514 0.000 1.092 25 K CA 0.037 56.099 56.287 -0.375 0.000 1.006 25 K CB 0.876 33.286 32.500 -0.149 0.000 1.549 25 K HN 0.861 nan 8.250 nan 0.000 0.436 26 G N 1.590 109.961 108.800 -0.716 0.000 2.377 26 G HA2 0.077 4.037 3.960 -0.000 0.000 0.297 26 G HA3 0.077 4.037 3.960 -0.000 0.000 0.297 26 G C -1.395 173.455 174.900 -0.083 0.000 1.547 26 G CA -1.166 43.748 45.100 -0.310 0.000 0.833 26 G HN 0.303 nan 8.290 nan 0.000 0.583 27 K N 1.757 122.191 120.400 0.058 0.000 2.569 27 K HA 0.121 4.441 4.320 -0.000 0.000 0.280 27 K C -1.608 175.122 176.600 0.216 0.000 0.984 27 K CA -0.105 56.250 56.287 0.113 0.000 1.064 27 K CB 0.364 32.922 32.500 0.098 0.000 0.866 27 K HN 0.386 nan 8.250 nan 0.000 0.492 28 P HA -0.059 nan 4.420 nan 0.000 0.275 28 P C -0.429 177.060 177.300 0.315 0.000 1.266 28 P CA -0.404 62.876 63.100 0.301 0.000 0.793 28 P CB 0.398 32.252 31.700 0.256 0.000 1.074 29 F N 1.135 121.196 119.950 0.185 0.000 2.574 29 F HA 0.186 4.713 4.527 -0.000 0.000 0.332 29 F C 1.642 177.470 175.800 0.046 0.000 1.289 29 F CA -0.415 57.619 58.000 0.057 0.000 1.029 29 F CB -1.091 37.860 39.000 -0.080 0.000 1.346 29 F HN 0.458 nan 8.300 nan 0.000 0.647 30 A N 6.879 129.628 122.820 -0.118 0.000 1.923 30 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 30 A C -0.604 176.804 177.584 -0.294 0.000 1.258 30 A CA 1.819 53.756 52.037 -0.168 0.000 0.670 30 A CB -2.294 16.622 19.000 -0.140 0.000 0.834 30 A HN 0.626 nan 8.150 nan 0.000 0.470 31 P HA 0.148 nan 4.420 nan 0.000 0.277 31 P C -0.204 176.886 177.300 -0.349 0.000 1.617 31 P CA 0.825 63.626 63.100 -0.498 0.000 0.829 31 P CB -0.470 30.836 31.700 -0.657 0.000 1.774 32 L N -0.738 120.369 121.223 -0.193 0.000 3.616 32 L HA 0.280 4.620 4.340 -0.000 0.000 0.363 32 L C 0.049 176.911 176.870 -0.013 0.000 1.344 32 L CA 0.043 54.850 54.840 -0.055 0.000 0.997 32 L CB 0.297 42.376 42.059 0.034 0.000 1.365 32 L HN -0.024 nan 8.230 nan 0.000 0.607 33 L N 0.400 121.598 121.223 -0.041 0.000 2.257 33 L HA 0.659 4.999 4.340 -0.000 0.000 0.257 33 L C -0.677 176.180 176.870 -0.023 0.000 1.033 33 L CA -0.573 54.253 54.840 -0.024 0.000 0.835 33 L CB 2.161 44.233 42.059 0.021 0.000 1.398 33 L HN 0.129 nan 8.230 nan 0.000 0.429 34 E N 0.095 120.310 120.200 0.024 0.000 2.616 34 E HA 0.216 4.566 4.350 -0.000 0.000 0.347 34 E C -0.798 175.863 176.600 0.102 0.000 1.058 34 E CA -0.708 55.721 56.400 0.049 0.000 0.668 34 E CB 0.683 30.405 29.700 0.037 0.000 1.401 34 E HN 0.479 nan 8.360 nan 0.000 0.400 35 K N 1.179 121.628 120.400 0.082 0.000 2.128 35 K HA -0.296 4.024 4.320 -0.000 0.000 0.209 35 K C -0.041 176.631 176.600 0.120 0.000 1.577 35 K CA 1.825 58.163 56.287 0.084 0.000 0.659 35 K CB -0.847 31.693 32.500 0.068 0.000 0.684 35 K HN 0.738 nan 8.250 nan 0.000 0.906 36 N N -1.897 116.859 118.700 0.093 0.000 2.501 36 N HA -0.060 4.680 4.740 -0.000 0.000 0.310 36 N C -1.536 173.994 175.510 0.033 0.000 0.704 36 N CA 1.099 54.194 53.050 0.075 0.000 0.777 36 N CB 0.108 38.643 38.487 0.081 0.000 2.418 36 N HN 0.546 nan 8.380 nan 0.000 1.244 37 S N 1.266 116.987 115.700 0.034 0.000 3.098 37 S HA -0.122 4.348 4.470 -0.000 0.000 0.854 37 S C -0.782 173.826 174.600 0.014 0.000 1.004 37 S CA 0.248 58.461 58.200 0.021 0.000 1.292 37 S CB -0.160 63.051 63.200 0.018 0.000 0.932 37 S HN 0.249 nan 8.310 nan 0.000 0.283 38 K N 2.692 123.101 120.400 0.015 0.000 2.276 38 K HA 0.317 4.637 4.320 -0.000 0.000 0.285 38 K C 1.521 178.127 176.600 0.011 0.000 1.062 38 K CA 0.160 56.456 56.287 0.015 0.000 0.918 38 K CB 1.195 33.706 32.500 0.019 0.000 1.055 38 K HN 0.765 nan 8.250 nan 0.000 0.477 39 S N 1.493 117.197 115.700 0.008 0.000 2.425 39 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 39 S C 1.463 176.070 174.600 0.011 0.000 1.024 39 S CA 0.609 58.812 58.200 0.005 0.000 0.951 39 S CB -0.248 62.950 63.200 -0.002 0.000 0.796 39 S HN 0.821 nan 8.310 nan 0.000 0.498 40 G N 1.118 109.928 108.800 0.017 0.000 2.189 40 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.267 40 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.267 40 G C 1.221 176.136 174.900 0.024 0.000 0.975 40 G CA 0.656 45.770 45.100 0.023 0.000 0.644 40 G HN 1.879 nan 8.290 nan 0.000 0.537 41 G N -1.616 107.194 108.800 0.016 0.000 2.176 41 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.253 41 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.253 41 G C 0.541 175.446 174.900 0.008 0.000 0.979 41 G CA 1.094 46.202 45.100 0.013 0.000 0.641 41 G HN 0.982 nan 8.290 nan 0.000 0.530 42 R N 0.354 120.859 120.500 0.008 0.000 2.738 42 R HA 0.617 4.957 4.340 -0.000 0.000 0.275 42 R C 0.908 177.207 176.300 -0.002 0.000 1.121 42 R CA 0.302 56.406 56.100 0.005 0.000 1.207 42 R CB 0.145 30.450 30.300 0.007 0.000 1.141 42 R HN 0.503 nan 8.270 nan 0.000 0.571 43 N N -1.308 117.390 118.700 -0.004 0.000 2.938 43 N HA 0.163 4.903 4.740 -0.000 0.000 0.335 43 N C 0.154 175.660 175.510 -0.008 0.000 1.358 43 N CA -0.810 52.234 53.050 -0.010 0.000 0.812 43 N CB 0.731 39.210 38.487 -0.014 0.000 1.233 43 N HN 0.362 nan 8.380 nan 0.000 0.593 44 N N 0.597 119.291 118.700 -0.011 0.000 2.216 44 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 44 N C 0.482 175.989 175.510 -0.006 0.000 1.017 44 N CA 0.952 53.997 53.050 -0.008 0.000 0.861 44 N CB -0.553 37.927 38.487 -0.011 0.000 0.986 44 N HN 0.480 nan 8.380 nan 0.000 0.428 45 N N 0.617 119.313 118.700 -0.007 0.000 2.550 45 N HA -0.011 4.729 4.740 -0.000 0.000 0.186 45 N C 1.002 176.511 175.510 -0.001 0.000 1.110 45 N CA 0.916 53.964 53.050 -0.005 0.000 0.912 45 N CB 0.271 38.755 38.487 -0.006 0.000 0.968 45 N HN 0.354 nan 8.380 nan 0.000 0.448 46 G N 1.308 110.108 108.800 -0.001 0.000 2.143 46 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.249 46 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.249 46 G C 0.086 174.990 174.900 0.005 0.000 0.981 46 G CA -0.084 45.017 45.100 0.003 0.000 0.665 46 G HN 0.422 nan 8.290 nan 0.000 0.528 47 R N 0.093 120.596 120.500 0.004 0.000 2.407 47 R HA 0.613 4.953 4.340 -0.000 0.000 0.303 47 R C 0.845 177.151 176.300 0.009 0.000 0.981 47 R CA -0.986 55.119 56.100 0.009 0.000 0.905 47 R CB 0.405 30.709 30.300 0.007 0.000 1.099 47 R HN 0.227 nan 8.270 nan 0.000 0.459 48 I N 4.555 125.136 120.570 0.018 0.000 2.662 48 I HA -0.115 4.055 4.170 -0.000 0.000 0.285 48 I C 1.666 177.794 176.117 0.019 0.000 1.161 48 I CA 0.356 61.668 61.300 0.021 0.000 1.415 48 I CB 1.084 39.103 38.000 0.032 0.000 1.385 48 I HN 0.860 nan 8.210 nan 0.000 0.552 49 T N 1.115 115.671 114.554 0.003 0.000 2.837 49 T HA 0.010 4.360 4.350 -0.000 0.000 0.248 49 T C 0.853 175.549 174.700 -0.007 0.000 1.033 49 T CA 0.374 62.467 62.100 -0.013 0.000 1.150 49 T CB -0.012 68.837 68.868 -0.031 0.000 0.865 49 T HN 0.504 nan 8.240 nan 0.000 0.425 50 T N 2.729 117.276 114.554 -0.012 0.000 2.771 50 T HA 0.540 4.890 4.350 -0.000 0.000 0.281 50 T C 0.253 174.937 174.700 -0.028 0.000 0.982 50 T CA -0.780 61.304 62.100 -0.026 0.000 0.978 50 T CB 1.943 70.788 68.868 -0.039 0.000 0.930 50 T HN 0.272 nan 8.240 nan 0.000 0.447 51 R N 1.091 121.548 120.500 -0.072 0.000 3.372 51 R HA 0.139 4.479 4.340 -0.000 0.000 0.245 51 R C -0.049 176.242 176.300 -0.015 0.000 1.061 51 R CA -0.457 55.608 56.100 -0.058 0.000 1.113 51 R CB -0.228 29.981 30.300 -0.151 0.000 0.921 51 R HN 0.818 nan 8.270 nan 0.000 0.485 52 H N -0.407 118.682 119.070 0.031 0.000 2.309 52 H HA -0.169 4.387 4.556 -0.000 0.000 0.291 52 H C -0.713 174.629 175.328 0.023 0.000 0.807 52 H CA 0.282 56.343 56.048 0.023 0.000 0.956 52 H CB -1.128 28.648 29.762 0.022 0.000 1.545 52 H HN 0.351 nan 8.280 nan 0.000 0.284 53 I N 1.060 121.709 120.570 0.131 0.000 2.639 53 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 53 I C -0.118 176.036 176.117 0.063 0.000 1.762 53 I CA 1.003 62.352 61.300 0.082 0.000 0.993 53 I CB 1.557 39.592 38.000 0.058 0.000 1.518 53 I HN 0.887 nan 8.210 nan 0.000 0.517 54 G N 3.633 112.467 108.800 0.057 0.000 2.325 54 G HA2 0.569 4.529 3.960 -0.000 0.000 0.285 54 G HA3 0.569 4.529 3.960 -0.000 0.000 0.285 54 G C 0.549 175.483 174.900 0.058 0.000 1.303 54 G CA 0.279 45.409 45.100 0.050 0.000 0.970 54 G HN 2.197 nan 8.290 nan 0.000 0.490 55 G N -0.216 108.616 108.800 0.053 0.000 2.699 55 G HA2 0.338 4.298 3.960 -0.000 0.000 0.347 55 G HA3 0.338 4.298 3.960 -0.000 0.000 0.347 55 G C 2.126 177.078 174.900 0.086 0.000 1.225 55 G CA 2.658 47.798 45.100 0.066 0.000 0.973 55 G HN 3.115 nan 8.290 nan 0.000 0.551 56 G N -0.768 108.110 108.800 0.129 0.000 2.740 56 G HA2 0.014 3.974 3.960 -0.000 0.000 0.250 56 G HA3 0.014 3.974 3.960 -0.000 0.000 0.250 56 G C 0.067 175.079 174.900 0.187 0.000 1.358 56 G CA 1.097 46.303 45.100 0.177 0.000 0.897 56 G HN 1.876 nan 8.290 nan 0.000 0.567 57 H N 0.397 119.535 119.070 0.113 0.000 2.559 57 H HA 0.363 4.919 4.556 -0.000 0.000 0.343 57 H C 1.650 177.013 175.328 0.060 0.000 1.209 57 H CA 0.036 56.129 56.048 0.075 0.000 1.287 57 H CB 1.474 31.272 29.762 0.061 0.000 1.650 57 H HN 0.642 nan 8.280 nan 0.000 0.567 58 K N 0.903 121.120 120.400 -0.305 0.000 2.015 58 K HA -0.200 4.120 4.320 -0.000 0.000 0.220 58 K C -0.323 176.372 176.600 0.160 0.000 1.055 58 K CA 1.898 58.154 56.287 -0.053 0.000 0.951 58 K CB -0.089 32.341 32.500 -0.116 0.000 0.725 58 K HN 0.765 nan 8.250 nan 0.000 0.449 59 Q N -1.349 118.654 119.800 0.338 0.000 3.185 59 Q HA -0.177 4.163 4.340 -0.000 0.000 0.034 59 Q C -1.501 174.588 176.000 0.149 0.000 1.683 59 Q CA 0.346 56.278 55.803 0.215 0.000 0.263 59 Q CB -0.601 28.234 28.738 0.161 0.000 0.583 59 Q HN 0.517 nan 8.270 nan 0.000 0.322 60 A N 3.775 126.680 122.820 0.142 0.000 2.330 60 A HA 0.566 4.886 4.320 -0.000 0.000 0.313 60 A C -1.215 176.479 177.584 0.183 0.000 1.124 60 A CA -0.498 51.624 52.037 0.141 0.000 0.774 60 A CB 0.896 19.966 19.000 0.117 0.000 1.198 60 A HN 0.602 nan 8.150 nan 0.000 0.465 61 Y N 2.693 123.013 120.300 0.034 0.000 2.511 61 Y HA 0.187 4.737 4.550 -0.000 0.000 0.332 61 Y C 1.169 177.087 175.900 0.029 0.000 1.177 61 Y CA -0.276 57.839 58.100 0.025 0.000 1.422 61 Y CB 0.537 39.018 38.460 0.034 0.000 1.271 61 Y HN 0.957 nan 8.280 nan 0.000 0.550 62 R N 2.740 123.235 120.500 -0.007 0.000 0.815 62 R HA 0.178 4.518 4.340 -0.000 0.000 0.063 62 R C 0.322 176.348 176.300 -0.458 0.000 0.638 62 R CA 0.949 56.943 56.100 -0.178 0.000 2.117 62 R CB -0.138 30.043 30.300 -0.199 0.000 0.568 62 R HN 0.806 nan 8.270 nan 0.000 0.775 63 I N -2.642 117.717 120.570 -0.352 0.000 5.473 63 I HA -0.039 4.131 4.170 -0.000 0.000 0.357 63 I C 0.824 176.801 176.117 -0.234 0.000 1.098 63 I CA 0.680 61.784 61.300 -0.326 0.000 1.647 63 I CB -0.400 37.556 38.000 -0.074 0.000 2.069 63 I HN 0.269 nan 8.210 nan 0.000 0.703 64 V N 1.743 121.571 119.914 -0.144 0.000 0.676 64 V HA -0.418 3.702 4.120 -0.000 0.000 0.092 64 V C 0.566 176.472 176.094 -0.313 0.000 1.006 64 V CA 2.627 64.752 62.300 -0.292 0.000 3.145 64 V CB -1.470 29.957 31.823 -0.660 0.000 0.316 64 V HN 0.836 nan 8.190 nan 0.000 0.284 65 D N -1.499 118.543 120.400 -0.597 0.000 3.625 65 D HA -0.083 4.557 4.640 -0.000 0.000 0.217 65 D C -0.276 175.813 176.300 -0.351 0.000 1.064 65 D CA 0.863 54.657 54.000 -0.344 0.000 0.989 65 D CB -1.531 39.200 40.800 -0.115 0.000 0.789 65 D HN 0.482 nan 8.370 nan 0.000 0.376 66 F N 1.730 121.696 119.950 0.027 0.000 2.615 66 F HA 0.173 4.700 4.527 -0.000 0.000 0.297 66 F C 2.446 178.249 175.800 0.005 0.000 1.124 66 F CA -0.113 57.889 58.000 0.002 0.000 1.451 66 F CB -0.189 38.807 39.000 -0.008 0.000 1.103 66 F HN 0.141 nan 8.300 nan 0.000 0.569 67 K N 0.811 121.313 120.400 0.170 0.000 1.978 67 K HA -0.127 4.193 4.320 -0.000 0.000 0.214 67 K C 0.511 177.153 176.600 0.070 0.000 1.049 67 K CA 0.810 57.161 56.287 0.105 0.000 0.939 67 K CB -0.469 32.074 32.500 0.073 0.000 0.721 67 K HN 0.125 nan 8.250 nan 0.000 0.441 68 R N 1.851 122.382 120.500 0.052 0.000 2.002 68 R HA -0.159 4.181 4.340 -0.000 0.000 0.346 68 R C 0.379 176.706 176.300 0.045 0.000 1.193 68 R CA 0.797 56.933 56.100 0.059 0.000 1.111 68 R CB -0.825 29.517 30.300 0.071 0.000 3.159 68 R HN 0.644 nan 8.270 nan 0.000 0.494 69 N N 2.175 120.885 118.700 0.017 0.000 2.961 69 N HA 0.041 4.781 4.740 -0.000 0.000 0.155 69 N C -0.313 175.169 175.510 -0.046 0.000 1.557 69 N CA -0.439 52.605 53.050 -0.009 0.000 1.162 69 N CB -0.119 38.352 38.487 -0.026 0.000 1.038 69 N HN 0.343 nan 8.380 nan 0.000 0.489 70 K N 1.415 121.735 120.400 -0.133 0.000 3.034 70 K HA -0.171 4.149 4.320 -0.000 0.000 0.255 70 K C -1.142 175.387 176.600 -0.119 0.000 0.903 70 K CA 0.819 56.962 56.287 -0.240 0.000 0.667 70 K CB -1.481 30.627 32.500 -0.654 0.000 1.335 70 K HN 0.449 nan 8.250 nan 0.000 0.479 71 D N 0.396 120.768 120.400 -0.046 0.000 2.533 71 D HA 0.145 4.785 4.640 -0.000 0.000 0.236 71 D C 1.369 177.667 176.300 -0.003 0.000 1.137 71 D CA 1.886 55.885 54.000 -0.002 0.000 0.867 71 D CB 0.525 41.325 40.800 0.001 0.000 1.170 71 D HN 0.402 nan 8.370 nan 0.000 0.474 72 G N 1.716 110.530 108.800 0.024 0.000 2.175 72 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 72 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 72 G C 0.009 174.931 174.900 0.036 0.000 0.982 72 G CA -0.418 44.696 45.100 0.023 0.000 0.641 72 G HN 0.427 nan 8.290 nan 0.000 0.527 73 I N 2.171 122.780 120.570 0.065 0.000 2.418 73 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 73 I C -1.953 174.326 176.117 0.269 0.000 1.008 73 I CA -2.833 58.540 61.300 0.121 0.000 1.104 73 I CB 1.440 39.462 38.000 0.038 0.000 1.264 73 I HN -0.085 nan 8.210 nan 0.000 0.438 74 P HA 0.523 nan 4.420 nan 0.000 0.277 74 P C -0.990 176.329 177.300 0.032 0.000 1.271 74 P CA -0.349 62.808 63.100 0.094 0.000 0.795 74 P CB 1.882 33.605 31.700 0.039 0.000 1.101 75 A N -0.150 122.585 122.820 -0.142 0.000 2.560 75 A HA 0.479 4.799 4.320 -0.000 0.000 0.300 75 A C -0.759 176.691 177.584 -0.224 0.000 1.062 75 A CA -0.623 51.237 52.037 -0.294 0.000 0.767 75 A CB 0.618 19.108 19.000 -0.850 0.000 1.288 75 A HN 0.330 nan 8.150 nan 0.000 0.396 76 V N 1.104 120.918 119.914 -0.167 0.000 2.481 76 V HA 0.710 4.830 4.120 -0.000 0.000 0.286 76 V C 0.722 176.735 176.094 -0.135 0.000 1.042 76 V CA -0.378 61.848 62.300 -0.124 0.000 0.928 76 V CB 1.083 32.853 31.823 -0.087 0.000 0.986 76 V HN 1.682 nan 8.190 nan 0.000 0.462 77 V N 1.800 121.650 119.914 -0.105 0.000 2.416 77 V HA 0.166 4.286 4.120 -0.000 0.000 0.260 77 V C 1.347 177.392 176.094 -0.082 0.000 1.018 77 V CA 0.201 62.448 62.300 -0.089 0.000 1.120 77 V CB -0.981 30.811 31.823 -0.052 0.000 1.081 77 V HN 0.991 nan 8.190 nan 0.000 0.474 78 E N 4.545 124.680 120.200 -0.109 0.000 2.026 78 E HA -0.180 4.170 4.350 -0.000 0.000 0.206 78 E C 1.101 177.649 176.600 -0.087 0.000 1.028 78 E CA 2.475 58.804 56.400 -0.117 0.000 0.845 78 E CB 0.169 29.766 29.700 -0.172 0.000 0.772 78 E HN 1.002 nan 8.360 nan 0.000 0.462 79 R N -1.305 119.157 120.500 -0.062 0.000 2.906 79 R HA 0.588 4.928 4.340 -0.000 0.000 0.258 79 R C -0.939 175.384 176.300 0.038 0.000 1.156 79 R CA -0.751 55.334 56.100 -0.024 0.000 0.996 79 R CB 0.704 30.957 30.300 -0.078 0.000 1.259 79 R HN -0.085 nan 8.270 nan 0.000 0.462 80 L N 1.404 122.672 121.223 0.076 0.000 2.345 80 L HA 0.448 4.788 4.340 -0.000 0.000 0.274 80 L C -0.662 176.286 176.870 0.131 0.000 0.999 80 L CA -0.461 54.431 54.840 0.087 0.000 0.849 80 L CB 1.757 43.859 42.059 0.071 0.000 1.220 80 L HN 0.592 nan 8.230 nan 0.000 0.422 81 E N 2.426 122.692 120.200 0.109 0.000 2.156 81 E HA 0.165 4.515 4.350 -0.000 0.000 0.279 81 E C -1.109 175.526 176.600 0.058 0.000 0.965 81 E CA -0.836 55.634 56.400 0.118 0.000 0.789 81 E CB 2.181 31.942 29.700 0.101 0.000 1.098 81 E HN 0.359 nan 8.360 nan 0.000 0.397 82 Y N 3.241 123.532 120.300 -0.014 0.000 2.526 82 Y HA -0.012 4.538 4.550 -0.000 0.000 0.330 82 Y C -0.219 175.651 175.900 -0.050 0.000 1.156 82 Y CA 0.046 58.130 58.100 -0.026 0.000 1.419 82 Y CB 0.600 39.048 38.460 -0.020 0.000 1.250 82 Y HN 0.351 nan 8.280 nan 0.000 0.540 83 D N 7.713 127.700 120.400 -0.688 0.000 2.280 83 D HA 0.244 4.884 4.640 -0.000 0.000 0.236 83 D C -2.218 173.583 176.300 -0.832 0.000 1.082 83 D CA -2.132 51.497 54.000 -0.619 0.000 0.834 83 D CB 2.305 42.910 40.800 -0.325 0.000 1.100 83 D HN 0.414 nan 8.370 nan 0.000 0.486 84 P HA 0.002 nan 4.420 nan 0.000 0.218 84 P C 0.679 177.905 177.300 -0.124 0.000 1.152 84 P CA 0.874 63.796 63.100 -0.298 0.000 0.826 84 P CB 0.433 32.097 31.700 -0.060 0.000 0.790 85 N N -0.143 118.513 118.700 -0.073 0.000 2.013 85 N HA -0.145 4.595 4.740 -0.000 0.000 0.195 85 N C 1.282 176.769 175.510 -0.039 0.000 1.051 85 N CA 0.912 53.952 53.050 -0.017 0.000 0.851 85 N CB -0.394 38.145 38.487 0.087 0.000 1.044 85 N HN 0.198 nan 8.380 nan 0.000 0.422 86 R N 0.357 120.824 120.500 -0.055 0.000 2.740 86 R HA 0.386 4.726 4.340 -0.000 0.000 0.223 86 R C 0.857 177.087 176.300 -0.117 0.000 1.362 86 R CA -0.069 55.997 56.100 -0.057 0.000 1.069 86 R CB 0.305 30.600 30.300 -0.009 0.000 1.739 86 R HN 0.098 nan 8.270 nan 0.000 0.533 87 S N -0.799 114.814 115.700 -0.146 0.000 2.497 87 S HA 0.201 4.671 4.470 -0.000 0.000 0.221 87 S C 1.251 175.725 174.600 -0.211 0.000 1.037 87 S CA -0.055 57.981 58.200 -0.274 0.000 0.920 87 S CB -0.107 62.772 63.200 -0.535 0.000 0.800 87 S HN 0.765 nan 8.310 nan 0.000 0.505 88 A N 2.117 124.866 122.820 -0.118 0.000 2.275 88 A HA 0.363 4.683 4.320 -0.000 0.000 0.276 88 A C 0.122 177.678 177.584 -0.047 0.000 1.232 88 A CA -0.126 51.885 52.037 -0.045 0.000 0.814 88 A CB -0.320 18.689 19.000 0.015 0.000 1.145 88 A HN 0.640 nan 8.150 nan 0.000 0.508 89 N N -0.114 118.582 118.700 -0.007 0.000 2.696 89 N HA 0.306 5.046 4.740 -0.000 0.000 0.246 89 N C -0.900 174.594 175.510 -0.027 0.000 1.057 89 N CA -0.664 52.380 53.050 -0.009 0.000 0.867 89 N CB 0.636 39.148 38.487 0.043 0.000 1.141 89 N HN 0.431 nan 8.380 nan 0.000 0.517 90 I N 1.971 122.478 120.570 -0.104 0.000 3.003 90 I HA 0.020 4.190 4.170 -0.000 0.000 0.294 90 I C 0.793 176.861 176.117 -0.081 0.000 1.237 90 I CA 0.336 61.542 61.300 -0.156 0.000 1.417 90 I CB 0.126 37.888 38.000 -0.396 0.000 1.340 90 I HN 0.435 nan 8.210 nan 0.000 0.594 91 A N 6.439 129.259 122.820 -0.000 0.000 2.402 91 A HA 0.520 4.840 4.320 -0.000 0.000 0.291 91 A C -0.762 176.950 177.584 0.214 0.000 1.051 91 A CA -0.634 51.455 52.037 0.087 0.000 0.716 91 A CB 1.182 20.212 19.000 0.051 0.000 1.223 91 A HN 0.541 nan 8.150 nan 0.000 0.425 92 L N 3.647 125.028 121.223 0.264 0.000 2.485 92 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 92 L C 0.933 177.770 176.870 -0.055 0.000 1.207 92 L CA 0.906 55.815 54.840 0.115 0.000 0.855 92 L CB 1.165 43.203 42.059 -0.036 0.000 1.114 92 L HN 0.777 nan 8.230 nan 0.000 0.485 93 V N 5.892 125.716 119.914 -0.151 0.000 2.868 93 V HA 0.361 4.481 4.120 -0.000 0.000 0.227 93 V C 0.182 176.110 176.094 -0.275 0.000 1.136 93 V CA 0.388 62.556 62.300 -0.219 0.000 1.206 93 V CB 0.129 31.788 31.823 -0.273 0.000 0.997 93 V HN 1.114 nan 8.190 nan 0.000 0.505 94 L N 0.529 121.595 121.223 -0.262 0.000 2.626 94 L HA -0.142 4.198 4.340 -0.000 0.000 0.619 94 L C -1.489 175.275 176.870 -0.176 0.000 1.001 94 L CA 0.445 55.176 54.840 -0.181 0.000 1.326 94 L CB -1.558 40.377 42.059 -0.207 0.000 1.890 94 L HN 0.470 nan 8.230 nan 0.000 0.909 95 Y N 4.896 125.150 120.300 -0.077 0.000 2.295 95 Y HA 0.425 4.975 4.550 -0.000 0.000 0.331 95 Y C 1.664 177.535 175.900 -0.048 0.000 1.311 95 Y CA -0.305 57.763 58.100 -0.052 0.000 1.430 95 Y CB 0.467 38.903 38.460 -0.040 0.000 1.339 95 Y HN 0.455 nan 8.280 nan 0.000 0.552 96 K N 0.371 120.850 120.400 0.133 0.000 2.515 96 K HA -0.126 4.194 4.320 -0.000 0.000 0.196 96 K C 0.809 177.444 176.600 0.058 0.000 1.038 96 K CA 0.920 57.243 56.287 0.061 0.000 0.967 96 K CB -0.238 32.289 32.500 0.044 0.000 0.780 96 K HN 0.678 nan 8.250 nan 0.000 0.483 97 D N -0.061 120.390 120.400 0.087 0.000 2.347 97 D HA -0.059 4.581 4.640 -0.000 0.000 0.215 97 D C 1.216 177.533 176.300 0.028 0.000 0.976 97 D CA 1.211 55.233 54.000 0.037 0.000 0.884 97 D CB 0.327 41.127 40.800 -0.000 0.000 0.915 97 D HN 0.319 nan 8.370 nan 0.000 0.526 98 G N 0.325 109.151 108.800 0.043 0.000 2.284 98 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 98 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 98 G C 0.228 175.146 174.900 0.030 0.000 1.009 98 G CA 0.150 45.264 45.100 0.024 0.000 0.625 98 G HN 0.499 nan 8.290 nan 0.000 0.501 99 E N 1.930 122.158 120.200 0.047 0.000 2.289 99 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 99 E C 0.385 177.041 176.600 0.093 0.000 1.032 99 E CA -0.671 55.761 56.400 0.054 0.000 0.854 99 E CB 0.310 30.021 29.700 0.018 0.000 1.046 99 E HN 0.553 nan 8.360 nan 0.000 0.409 100 R N 4.501 125.014 120.500 0.021 0.000 2.494 100 R HA 0.549 4.889 4.340 -0.000 0.000 0.305 100 R C -0.192 176.052 176.300 -0.093 0.000 0.959 100 R CA -0.822 55.223 56.100 -0.093 0.000 0.864 100 R CB 1.906 31.987 30.300 -0.366 0.000 1.159 100 R HN 0.487 nan 8.270 nan 0.000 0.446 101 R N 0.982 121.432 120.500 -0.083 0.000 3.307 101 R HA 0.507 4.847 4.340 -0.000 0.000 0.227 101 R C -0.824 175.350 176.300 -0.210 0.000 1.645 101 R CA -0.762 55.280 56.100 -0.097 0.000 1.015 101 R CB 0.834 31.171 30.300 0.062 0.000 1.832 101 R HN 0.388 nan 8.270 nan 0.000 0.533 102 Y N -0.394 119.884 120.300 -0.036 0.000 2.602 102 Y HA 0.629 5.179 4.550 -0.000 0.000 0.342 102 Y C -0.326 175.515 175.900 -0.098 0.000 1.029 102 Y CA -0.970 57.086 58.100 -0.073 0.000 1.080 102 Y CB 1.614 40.021 38.460 -0.087 0.000 1.284 102 Y HN 0.298 nan 8.280 nan 0.000 0.485 103 I N 1.002 121.646 120.570 0.124 0.000 3.004 103 I HA 0.150 4.320 4.170 -0.000 0.000 0.305 103 I C -0.219 175.894 176.117 -0.007 0.000 1.312 103 I CA -0.827 60.482 61.300 0.015 0.000 0.992 103 I CB 2.265 40.284 38.000 0.032 0.000 1.282 103 I HN 0.360 nan 8.210 nan 0.000 0.449 104 L N 3.405 124.626 121.223 -0.002 0.000 2.275 104 L HA 0.238 4.578 4.340 -0.000 0.000 0.215 104 L C 0.963 177.885 176.870 0.087 0.000 1.119 104 L CA 1.073 55.934 54.840 0.036 0.000 0.790 104 L CB -0.803 41.297 42.059 0.069 0.000 0.919 104 L HN 0.796 nan 8.230 nan 0.000 0.443 105 A N -0.705 122.183 122.820 0.114 0.000 1.563 105 A HA -0.083 4.237 4.320 -0.000 0.000 0.268 105 A C -2.173 175.489 177.584 0.130 0.000 1.078 105 A CA -0.294 51.805 52.037 0.104 0.000 0.560 105 A CB -1.635 17.400 19.000 0.057 0.000 1.588 105 A HN 0.190 nan 8.150 nan 0.000 0.222 106 P HA 0.248 nan 4.420 nan 0.000 0.289 106 P C 1.014 178.290 177.300 -0.041 0.000 1.299 106 P CA -0.301 62.774 63.100 -0.041 0.000 0.766 106 P CB 0.681 32.288 31.700 -0.155 0.000 1.226 107 K N 0.436 120.785 120.400 -0.086 0.000 2.052 107 K HA -0.140 4.180 4.320 -0.000 0.000 0.215 107 K C 1.662 178.247 176.600 -0.026 0.000 1.053 107 K CA 2.217 58.476 56.287 -0.047 0.000 0.934 107 K CB -1.476 30.984 32.500 -0.066 0.000 0.717 107 K HN 0.663 nan 8.250 nan 0.000 0.450 108 G N 1.151 109.932 108.800 -0.032 0.000 3.284 108 G HA2 0.133 4.093 3.960 -0.000 0.000 0.251 108 G HA3 0.133 4.093 3.960 -0.000 0.000 0.251 108 G C 0.533 175.429 174.900 -0.006 0.000 0.913 108 G CA -0.152 44.938 45.100 -0.017 0.000 1.947 108 G HN 0.461 nan 8.290 nan 0.000 0.635 109 L N -1.647 119.577 121.223 0.002 0.000 2.821 109 L HA 0.305 4.645 4.340 -0.000 0.000 0.254 109 L C 0.904 177.778 176.870 0.007 0.000 1.151 109 L CA -0.394 54.453 54.840 0.012 0.000 0.937 109 L CB -0.241 41.831 42.059 0.023 0.000 1.141 109 L HN -0.091 nan 8.230 nan 0.000 0.425 110 K N 2.947 123.347 120.400 0.000 0.000 2.366 110 K HA 0.096 4.416 4.320 -0.000 0.000 0.272 110 K C 0.430 177.027 176.600 -0.006 0.000 1.151 110 K CA 0.703 56.988 56.287 -0.003 0.000 1.173 110 K CB 0.251 32.747 32.500 -0.007 0.000 0.853 110 K HN 0.515 nan 8.250 nan 0.000 0.473 111 A N 2.876 125.694 122.820 -0.003 0.000 2.466 111 A HA 0.411 4.731 4.320 -0.000 0.000 0.238 111 A C 1.464 179.036 177.584 -0.019 0.000 1.074 111 A CA 0.723 52.755 52.037 -0.009 0.000 0.774 111 A CB -0.101 18.899 19.000 -0.001 0.000 1.015 111 A HN 1.014 nan 8.150 nan 0.000 0.498 112 G N 0.809 109.591 108.800 -0.030 0.000 2.396 112 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 112 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 112 G C 0.373 175.250 174.900 -0.040 0.000 1.069 112 G CA 0.735 45.813 45.100 -0.037 0.000 0.633 112 G HN 1.008 nan 8.290 nan 0.000 0.517 113 D N 1.094 121.474 120.400 -0.033 0.000 2.461 113 D HA 0.327 4.967 4.640 -0.000 0.000 0.231 113 D C 0.636 176.908 176.300 -0.047 0.000 1.208 113 D CA 0.697 54.678 54.000 -0.032 0.000 0.879 113 D CB 0.374 41.159 40.800 -0.025 0.000 1.220 113 D HN 0.559 nan 8.370 nan 0.000 0.480 114 Q N 0.704 120.478 119.800 -0.043 0.000 2.306 114 Q HA 0.644 4.984 4.340 -0.000 0.000 0.265 114 Q C -0.896 175.075 176.000 -0.048 0.000 1.022 114 Q CA -0.829 54.942 55.803 -0.055 0.000 0.853 114 Q CB 1.313 30.026 28.738 -0.042 0.000 1.327 114 Q HN 0.552 nan 8.270 nan 0.000 0.449 115 I N -1.039 119.491 120.570 -0.067 0.000 2.841 115 I HA 0.469 4.639 4.170 -0.000 0.000 0.298 115 I C -0.966 175.128 176.117 -0.039 0.000 1.304 115 I CA -0.834 60.439 61.300 -0.044 0.000 1.019 115 I CB 2.222 40.197 38.000 -0.041 0.000 1.282 115 I HN 0.664 nan 8.210 nan 0.000 0.432 116 Q N 2.431 122.238 119.800 0.013 0.000 2.994 116 Q HA 0.663 5.003 4.340 -0.000 0.000 0.189 116 Q C 0.182 176.239 176.000 0.095 0.000 1.108 116 Q CA 0.229 56.070 55.803 0.065 0.000 0.683 116 Q CB 1.379 30.152 28.738 0.057 0.000 3.959 116 Q HN 1.008 nan 8.270 nan 0.000 0.357 117 S N -2.341 113.420 115.700 0.102 0.000 3.172 117 S HA 0.138 4.608 4.470 -0.000 0.000 0.150 117 S C 0.207 174.847 174.600 0.068 0.000 0.815 117 S CA -0.140 58.117 58.200 0.095 0.000 1.474 117 S CB -0.922 62.363 63.200 0.142 0.000 1.136 117 S HN 0.746 nan 8.310 nan 0.000 0.638 118 G N 1.416 110.250 108.800 0.057 0.000 2.690 118 G HA2 0.398 4.358 3.960 -0.000 0.000 0.239 118 G HA3 0.398 4.358 3.960 -0.000 0.000 0.239 118 G C 1.011 175.928 174.900 0.028 0.000 1.233 118 G CA 0.155 45.276 45.100 0.035 0.000 0.847 118 G HN 0.549 nan 8.290 nan 0.000 0.588 119 V N 1.168 121.093 119.914 0.019 0.000 2.392 119 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 119 V C 2.550 178.654 176.094 0.017 0.000 1.059 119 V CA 2.509 64.818 62.300 0.016 0.000 1.051 119 V CB -0.566 31.263 31.823 0.010 0.000 0.658 119 V HN 0.912 nan 8.190 nan 0.000 0.455 120 D N 0.662 121.072 120.400 0.017 0.000 2.154 120 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 120 D C 1.407 177.719 176.300 0.020 0.000 0.977 120 D CA 1.063 55.072 54.000 0.016 0.000 0.869 120 D CB -0.649 40.159 40.800 0.014 0.000 1.022 120 D HN 0.480 nan 8.370 nan 0.000 0.461 121 A N 1.102 123.935 122.820 0.023 0.000 5.868 121 A HA 0.153 4.473 4.320 -0.000 0.000 0.338 121 A C 0.462 178.059 177.584 0.021 0.000 1.815 121 A CA 1.905 53.958 52.037 0.026 0.000 0.862 121 A CB -1.494 17.526 19.000 0.033 0.000 1.325 121 A HN 1.550 nan 8.150 nan 0.000 0.427 122 A N -2.296 120.537 122.820 0.022 0.000 2.456 122 A HA 0.608 4.928 4.320 -0.000 0.000 0.288 122 A C -0.263 177.333 177.584 0.019 0.000 1.042 122 A CA 0.184 52.232 52.037 0.018 0.000 0.738 122 A CB 0.669 19.677 19.000 0.014 0.000 1.266 122 A HN 2.430 nan 8.150 nan 0.000 0.407 123 I N 1.916 122.498 120.570 0.019 0.000 3.269 123 I HA 0.076 4.246 4.170 -0.000 0.000 0.290 123 I C 0.215 176.342 176.117 0.017 0.000 1.217 123 I CA 1.523 62.835 61.300 0.020 0.000 1.384 123 I CB -0.683 37.327 38.000 0.017 0.000 1.476 123 I HN 0.547 nan 8.210 nan 0.000 0.566 124 K N 8.790 129.202 120.400 0.020 0.000 2.543 124 K HA 0.535 4.855 4.320 -0.000 0.000 0.255 124 K C -2.906 173.706 176.600 0.021 0.000 0.934 124 K CA -1.767 54.529 56.287 0.015 0.000 0.810 124 K CB 2.306 34.813 32.500 0.012 0.000 1.315 124 K HN 0.225 nan 8.250 nan 0.000 0.433 125 P HA 0.070 nan 4.420 nan 0.000 0.259 125 P C -0.003 177.313 177.300 0.027 0.000 1.211 125 P CA 0.868 63.974 63.100 0.010 0.000 0.810 125 P CB 0.161 31.851 31.700 -0.016 0.000 0.815 126 G N 2.325 111.163 108.800 0.064 0.000 2.455 126 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.169 126 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.169 126 G C -0.663 174.272 174.900 0.058 0.000 1.074 126 G CA -0.759 44.386 45.100 0.075 0.000 0.796 126 G HN 0.563 nan 8.290 nan 0.000 0.489 127 N N 0.159 118.902 118.700 0.072 0.000 2.519 127 N HA 0.387 5.127 4.740 -0.000 0.000 0.291 127 N C -0.219 175.334 175.510 0.071 0.000 1.107 127 N CA -0.367 52.721 53.050 0.062 0.000 0.904 127 N CB 1.567 40.082 38.487 0.047 0.000 1.500 127 N HN 0.119 nan 8.380 nan 0.000 0.510 128 T N 2.798 117.396 114.554 0.074 0.000 2.831 128 T HA 0.267 4.617 4.350 -0.000 0.000 0.291 128 T C 0.159 174.892 174.700 0.055 0.000 0.981 128 T CA 0.421 62.561 62.100 0.068 0.000 1.174 128 T CB -0.069 68.841 68.868 0.071 0.000 0.929 128 T HN 0.218 nan 8.240 nan 0.000 0.532 129 L N 6.226 127.479 121.223 0.050 0.000 2.526 129 L HA 0.374 4.714 4.340 -0.000 0.000 0.263 129 L C -2.386 174.505 176.870 0.034 0.000 0.943 129 L CA -2.280 52.584 54.840 0.040 0.000 0.859 129 L CB 3.213 45.296 42.059 0.040 0.000 1.313 129 L HN 0.378 nan 8.230 nan 0.000 0.406 130 P HA 0.168 nan 4.420 nan 0.000 0.276 130 P C 0.582 177.892 177.300 0.017 0.000 1.253 130 P CA -0.380 62.730 63.100 0.016 0.000 0.766 130 P CB 1.122 32.827 31.700 0.008 0.000 0.845 131 M N 2.477 122.088 119.600 0.018 0.000 2.252 131 M HA -0.244 4.236 4.480 -0.000 0.000 0.257 131 M C 2.118 178.427 176.300 0.014 0.000 1.077 131 M CA 1.911 57.223 55.300 0.021 0.000 1.066 131 M CB -0.618 31.996 32.600 0.023 0.000 1.380 131 M HN 0.275 nan 8.290 nan 0.000 0.412 132 R N 0.426 120.929 120.500 0.004 0.000 2.249 132 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 132 R C 1.183 177.488 176.300 0.008 0.000 1.121 132 R CA 1.649 57.750 56.100 0.002 0.000 0.997 132 R CB -0.129 30.167 30.300 -0.007 0.000 0.867 132 R HN 0.387 nan 8.270 nan 0.000 0.465 133 N N -0.602 118.105 118.700 0.012 0.000 2.571 133 N HA 0.116 4.856 4.740 -0.000 0.000 0.195 133 N C 0.100 175.621 175.510 0.018 0.000 1.040 133 N CA 0.605 53.664 53.050 0.014 0.000 0.890 133 N CB -0.154 38.342 38.487 0.015 0.000 1.233 133 N HN 0.258 nan 8.380 nan 0.000 0.435 134 I N 0.338 120.921 120.570 0.022 0.000 2.948 134 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 134 I C -1.987 174.144 176.117 0.024 0.000 1.226 134 I CA -1.298 60.017 61.300 0.025 0.000 1.413 134 I CB 0.070 38.089 38.000 0.032 0.000 1.352 134 I HN 0.020 nan 8.210 nan 0.000 0.597 135 P HA 0.123 nan 4.420 nan 0.000 0.323 135 P C -0.741 176.574 177.300 0.025 0.000 1.374 135 P CA -0.066 63.047 63.100 0.022 0.000 0.798 135 P CB 0.172 31.884 31.700 0.019 0.000 1.763 136 V N -3.270 116.659 119.914 0.025 0.000 3.158 136 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 136 V C 0.929 177.041 176.094 0.029 0.000 1.181 136 V CA -0.111 62.207 62.300 0.029 0.000 1.054 136 V CB 0.640 32.479 31.823 0.026 0.000 1.085 136 V HN 0.824 nan 8.190 nan 0.000 0.446 137 G N 1.587 110.408 108.800 0.035 0.000 2.269 137 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.277 137 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.277 137 G C 0.334 175.254 174.900 0.034 0.000 1.008 137 G CA 0.698 45.819 45.100 0.036 0.000 0.774 137 G HN 0.748 nan 8.290 nan 0.000 0.511 138 S N -0.646 115.077 115.700 0.040 0.000 2.603 138 S HA 0.464 4.934 4.470 -0.000 0.000 0.268 138 S C 1.810 176.442 174.600 0.054 0.000 1.317 138 S CA 0.225 58.447 58.200 0.037 0.000 1.012 138 S CB 1.326 64.551 63.200 0.040 0.000 0.926 138 S HN 0.793 nan 8.310 nan 0.000 0.539 139 T N -1.118 113.460 114.554 0.039 0.000 3.055 139 T HA 0.104 4.454 4.350 -0.000 0.000 0.265 139 T C 1.086 175.853 174.700 0.111 0.000 1.111 139 T CA 0.415 62.548 62.100 0.056 0.000 1.118 139 T CB -0.791 68.062 68.868 -0.024 0.000 0.909 139 T HN 0.482 nan 8.240 nan 0.000 0.501 140 V N 0.797 120.769 119.914 0.096 0.000 0.691 140 V HA -0.313 3.807 4.120 -0.000 0.000 0.092 140 V C 0.813 177.028 176.094 0.201 0.000 0.769 140 V CA 1.647 64.024 62.300 0.130 0.000 3.097 140 V CB -1.544 30.355 31.823 0.126 0.000 0.182 140 V HN 0.991 nan 8.190 nan 0.000 0.065 141 H N -0.959 118.160 119.070 0.082 0.000 4.478 141 H HA 0.110 4.666 4.556 -0.000 0.000 0.299 141 H C 0.180 175.553 175.328 0.075 0.000 1.375 141 H CA -0.047 56.053 56.048 0.086 0.000 0.960 141 H CB -0.070 29.737 29.762 0.076 0.000 1.508 141 H HN 0.799 nan 8.280 nan 0.000 0.682 142 N N 2.426 121.087 118.700 -0.066 0.000 2.543 142 N HA 0.090 4.830 4.740 -0.000 0.000 0.289 142 N C -0.947 174.563 175.510 0.000 0.000 1.223 142 N CA 0.179 53.166 53.050 -0.105 0.000 1.080 142 N CB -0.061 38.304 38.487 -0.205 0.000 1.450 142 N HN 0.331 nan 8.380 nan 0.000 0.501 143 V N 2.057 121.988 119.914 0.028 0.000 2.843 143 V HA 0.038 4.158 4.120 -0.000 0.000 0.305 143 V C 0.790 176.887 176.094 0.005 0.000 1.065 143 V CA -0.163 62.154 62.300 0.028 0.000 1.116 143 V CB 0.825 32.668 31.823 0.033 0.000 0.968 143 V HN 0.625 nan 8.190 nan 0.000 0.487 144 E N 3.866 124.071 120.200 0.009 0.000 2.133 144 E HA 0.291 4.641 4.350 -0.000 0.000 0.274 144 E C 0.651 177.246 176.600 -0.009 0.000 0.930 144 E CA -0.696 55.703 56.400 -0.003 0.000 0.770 144 E CB 1.044 30.748 29.700 0.008 0.000 1.104 144 E HN 0.601 nan 8.360 nan 0.000 0.403 145 M N 2.566 122.149 119.600 -0.028 0.000 3.231 145 M HA -0.157 4.323 4.480 -0.000 0.000 0.286 145 M C 0.864 177.152 176.300 -0.020 0.000 1.056 145 M CA 1.931 57.209 55.300 -0.036 0.000 1.066 145 M CB -0.941 31.617 32.600 -0.069 0.000 1.191 145 M HN 0.435 nan 8.290 nan 0.000 0.569 146 K N -0.382 120.002 120.400 -0.026 0.000 2.155 146 K HA 0.095 4.415 4.320 -0.000 0.000 0.237 146 K C -1.381 175.214 176.600 -0.009 0.000 1.040 146 K CA -1.339 54.943 56.287 -0.009 0.000 0.912 146 K CB -0.025 32.469 32.500 -0.011 0.000 1.137 146 K HN 0.073 nan 8.250 nan 0.000 0.498 147 P HA -0.174 nan 4.420 nan 0.000 0.214 147 P C 0.720 178.018 177.300 -0.004 0.000 1.163 147 P CA 1.841 64.933 63.100 -0.014 0.000 0.883 147 P CB 0.144 31.835 31.700 -0.016 0.000 0.788 148 G N -1.717 107.084 108.800 0.001 0.000 3.377 148 G HA2 0.071 4.031 3.960 -0.000 0.000 0.257 148 G HA3 0.071 4.031 3.960 -0.000 0.000 0.257 148 G C 1.314 176.221 174.900 0.011 0.000 1.038 148 G CA 0.017 45.122 45.100 0.008 0.000 0.809 148 G HN 0.138 nan 8.290 nan 0.000 0.526 149 K N 1.077 121.479 120.400 0.003 0.000 1.998 149 K HA 0.003 4.323 4.320 -0.000 0.000 0.228 149 K C 1.684 178.292 176.600 0.013 0.000 1.053 149 K CA 2.491 58.777 56.287 -0.002 0.000 0.988 149 K CB -0.449 32.039 32.500 -0.021 0.000 0.735 149 K HN 0.550 nan 8.250 nan 0.000 0.448 150 G N -2.597 106.213 108.800 0.017 0.000 3.771 150 G HA2 0.255 4.215 3.960 -0.000 0.000 0.221 150 G HA3 0.255 4.215 3.960 -0.000 0.000 0.221 150 G C 0.170 175.099 174.900 0.049 0.000 0.897 150 G CA 0.045 45.180 45.100 0.058 0.000 1.034 150 G HN 0.902 nan 8.290 nan 0.000 0.720 151 G N -0.359 108.442 108.800 0.002 0.000 3.284 151 G HA2 0.164 4.124 3.960 -0.000 0.000 0.665 151 G HA3 0.164 4.124 3.960 -0.000 0.000 0.665 151 G C 0.002 174.823 174.900 -0.131 0.000 0.894 151 G CA 0.460 45.546 45.100 -0.024 0.000 0.838 151 G HN 1.097 nan 8.290 nan 0.000 0.501 152 Q N 0.447 120.170 119.800 -0.130 0.000 2.023 152 Q HA 0.368 4.708 4.340 -0.000 0.000 0.211 152 Q C 0.520 176.444 176.000 -0.126 0.000 0.787 152 Q CA -0.177 55.513 55.803 -0.189 0.000 1.035 152 Q CB 0.999 29.634 28.738 -0.172 0.000 1.221 152 Q HN 0.623 nan 8.270 nan 0.000 0.443 153 L N -0.077 121.098 121.223 -0.079 0.000 2.342 153 L HA 0.809 5.149 4.340 -0.000 0.000 0.271 153 L C 0.325 177.185 176.870 -0.018 0.000 1.008 153 L CA -1.222 53.592 54.840 -0.045 0.000 0.818 153 L CB 1.644 43.690 42.059 -0.021 0.000 1.296 153 L HN 0.176 nan 8.230 nan 0.000 0.427 154 A N 1.831 124.648 122.820 -0.006 0.000 2.704 154 A HA -0.241 4.079 4.320 -0.000 0.000 0.299 154 A C 1.327 178.948 177.584 0.061 0.000 1.507 154 A CA 1.220 53.281 52.037 0.040 0.000 0.776 154 A CB -1.432 17.627 19.000 0.099 0.000 1.027 154 A HN 0.901 nan 8.150 nan 0.000 0.475 155 R N -0.155 120.351 120.500 0.011 0.000 2.310 155 R HA 0.168 4.508 4.340 -0.000 0.000 0.202 155 R C 1.238 177.569 176.300 0.051 0.000 0.933 155 R CA 0.851 56.967 56.100 0.026 0.000 1.054 155 R CB 0.156 30.429 30.300 -0.045 0.000 0.985 155 R HN 0.662 nan 8.270 nan 0.000 0.489 156 S N -0.645 115.077 115.700 0.037 0.000 2.730 156 S HA 0.642 5.112 4.470 -0.000 0.000 0.284 156 S C -0.059 174.571 174.600 0.049 0.000 1.153 156 S CA -0.709 57.503 58.200 0.019 0.000 0.995 156 S CB 1.139 64.339 63.200 -0.000 0.000 1.058 156 S HN 0.239 nan 8.310 nan 0.000 0.552 157 A N 0.422 123.249 122.820 0.010 0.000 2.366 157 A HA 0.544 4.864 4.320 -0.000 0.000 0.249 157 A C 1.546 179.184 177.584 0.090 0.000 1.084 157 A CA 0.251 52.316 52.037 0.046 0.000 0.794 157 A CB -1.168 17.834 19.000 0.002 0.000 1.034 157 A HN 2.124 nan 8.150 nan 0.000 0.491 158 G N 0.123 108.990 108.800 0.111 0.000 2.451 158 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 158 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 158 G C 0.951 175.967 174.900 0.193 0.000 1.033 158 G CA 1.763 46.948 45.100 0.143 0.000 0.633 158 G HN 2.296 nan 8.290 nan 0.000 0.537 159 T N -0.743 113.892 114.554 0.134 0.000 2.856 159 T HA 0.434 4.783 4.350 -0.000 0.000 0.329 159 T C -0.144 174.678 174.700 0.204 0.000 1.094 159 T CA 1.112 63.264 62.100 0.086 0.000 1.112 159 T CB 1.082 69.991 68.868 0.069 0.000 1.009 159 T HN 2.100 nan 8.240 nan 0.000 0.550 160 Y N -2.161 118.178 120.300 0.064 0.000 2.643 160 Y HA 0.544 5.094 4.550 -0.000 0.000 0.347 160 Y C -2.079 173.853 175.900 0.053 0.000 1.208 160 Y CA -1.746 56.388 58.100 0.056 0.000 1.245 160 Y CB 0.289 38.761 38.460 0.020 0.000 1.369 160 Y HN 0.601 nan 8.280 nan 0.000 0.487 161 V N 3.469 123.520 119.914 0.229 0.000 2.638 161 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 161 V C -0.881 175.332 176.094 0.199 0.000 1.052 161 V CA -0.722 61.661 62.300 0.138 0.000 0.885 161 V CB 1.787 33.655 31.823 0.075 0.000 0.999 161 V HN 0.857 nan 8.190 nan 0.000 0.424 162 Q N 3.918 123.826 119.800 0.180 0.000 2.325 162 Q HA 0.505 4.845 4.340 -0.000 0.000 0.262 162 Q C -0.581 175.475 176.000 0.093 0.000 0.968 162 Q CA -0.731 55.157 55.803 0.142 0.000 0.877 162 Q CB 1.374 30.204 28.738 0.153 0.000 1.253 162 Q HN 0.641 nan 8.270 nan 0.000 0.448 163 I N 3.185 123.801 120.570 0.077 0.000 3.246 163 I HA -0.050 4.120 4.170 -0.000 0.000 0.280 163 I C 0.915 177.065 176.117 0.055 0.000 1.239 163 I CA 0.324 61.661 61.300 0.062 0.000 1.336 163 I CB 0.695 38.727 38.000 0.053 0.000 1.383 163 I HN 0.677 nan 8.210 nan 0.000 0.617 164 V N 0.435 120.379 119.914 0.049 0.000 3.474 164 V HA 0.383 4.503 4.120 -0.000 0.000 0.195 164 V C 0.153 176.270 176.094 0.038 0.000 1.431 164 V CA 0.275 62.601 62.300 0.043 0.000 1.268 164 V CB 0.235 32.084 31.823 0.043 0.000 1.195 164 V HN 0.819 nan 8.190 nan 0.000 0.542 165 A N 1.260 124.104 122.820 0.041 0.000 2.398 165 A HA 0.744 5.064 4.320 -0.000 0.000 0.301 165 A C -0.020 177.590 177.584 0.045 0.000 1.041 165 A CA -0.607 51.453 52.037 0.038 0.000 0.711 165 A CB 1.192 20.212 19.000 0.034 0.000 1.240 165 A HN 0.497 nan 8.150 nan 0.000 0.420 166 R N 1.713 122.236 120.500 0.040 0.000 2.694 166 R HA 0.214 4.554 4.340 -0.000 0.000 0.334 166 R C -0.459 175.869 176.300 0.047 0.000 1.143 166 R CA -0.498 55.627 56.100 0.043 0.000 1.073 166 R CB -0.004 30.315 30.300 0.032 0.000 1.366 166 R HN 0.544 nan 8.270 nan 0.000 0.577 167 D N 1.806 122.235 120.400 0.048 0.000 2.586 167 D HA 0.044 4.684 4.640 -0.000 0.000 0.234 167 D C 1.232 177.570 176.300 0.063 0.000 1.132 167 D CA 2.144 56.170 54.000 0.043 0.000 0.860 167 D CB 0.546 41.365 40.800 0.030 0.000 1.159 167 D HN 0.452 nan 8.370 nan 0.000 0.490 168 G N 3.499 112.328 108.800 0.050 0.000 2.611 168 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.301 168 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.301 168 G C 0.774 175.726 174.900 0.086 0.000 1.233 168 G CA 1.204 46.342 45.100 0.063 0.000 0.993 168 G HN 1.266 nan 8.290 nan 0.000 0.553 169 A N -1.113 121.796 122.820 0.148 0.000 2.423 169 A HA 0.644 4.964 4.320 -0.000 0.000 0.246 169 A C 0.021 177.646 177.584 0.067 0.000 1.278 169 A CA 0.502 52.605 52.037 0.110 0.000 0.903 169 A CB 0.141 19.209 19.000 0.113 0.000 0.997 169 A HN 0.725 nan 8.150 nan 0.000 0.510 170 Y N -1.061 119.229 120.300 -0.017 0.000 2.338 170 Y HA 0.486 5.036 4.550 -0.000 0.000 0.333 170 Y C -0.137 175.763 175.900 -0.001 0.000 0.968 170 Y CA -0.968 57.122 58.100 -0.016 0.000 1.123 170 Y CB 1.881 40.305 38.460 -0.060 0.000 1.165 170 Y HN -0.102 nan 8.280 nan 0.000 0.452 171 V N 3.053 123.022 119.914 0.092 0.000 2.539 171 V HA 0.453 4.573 4.120 -0.000 0.000 0.292 171 V C -0.014 176.138 176.094 0.096 0.000 1.045 171 V CA -0.703 61.642 62.300 0.076 0.000 0.945 171 V CB 1.831 33.679 31.823 0.041 0.000 0.993 171 V HN 0.828 nan 8.190 nan 0.000 0.464 172 T N 5.061 119.663 114.554 0.081 0.000 2.758 172 T HA 0.711 5.061 4.350 -0.000 0.000 0.285 172 T C -0.599 174.141 174.700 0.066 0.000 0.981 172 T CA -0.632 61.515 62.100 0.079 0.000 0.965 172 T CB 0.882 69.788 68.868 0.064 0.000 0.927 172 T HN 0.486 nan 8.240 nan 0.000 0.448 173 L N 0.994 122.258 121.223 0.068 0.000 2.267 173 L HA 0.751 5.091 4.340 -0.000 0.000 0.264 173 L C -0.226 176.677 176.870 0.054 0.000 1.021 173 L CA -1.478 53.399 54.840 0.062 0.000 0.861 173 L CB 1.205 43.302 42.059 0.063 0.000 1.443 173 L HN 0.793 nan 8.230 nan 0.000 0.475 174 R N 0.855 121.385 120.500 0.051 0.000 2.468 174 R HA 0.612 4.952 4.340 -0.000 0.000 0.302 174 R C -1.042 175.260 176.300 0.003 0.000 1.041 174 R CA -0.556 55.564 56.100 0.034 0.000 0.899 174 R CB 1.165 31.492 30.300 0.046 0.000 1.167 174 R HN 0.680 nan 8.270 nan 0.000 0.483 175 L N 3.170 124.384 121.223 -0.016 0.000 2.467 175 L HA 0.221 4.561 4.340 -0.000 0.000 0.270 175 L C 1.843 178.643 176.870 -0.117 0.000 1.205 175 L CA -0.532 54.273 54.840 -0.057 0.000 0.828 175 L CB 0.425 42.462 42.059 -0.036 0.000 1.101 175 L HN 0.498 nan 8.230 nan 0.000 0.479 176 R N 1.146 121.523 120.500 -0.205 0.000 2.249 176 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 176 R C 1.939 178.157 176.300 -0.137 0.000 1.121 176 R CA 1.382 57.313 56.100 -0.282 0.000 0.997 176 R CB -0.386 29.715 30.300 -0.331 0.000 0.867 176 R HN 0.871 nan 8.270 nan 0.000 0.465 177 S N -1.234 114.415 115.700 -0.085 0.000 2.660 177 S HA 0.042 4.512 4.470 -0.000 0.000 0.223 177 S C 1.235 175.818 174.600 -0.028 0.000 0.963 177 S CA 0.621 58.794 58.200 -0.045 0.000 0.932 177 S CB 0.035 63.216 63.200 -0.031 0.000 0.775 177 S HN 0.443 nan 8.310 nan 0.000 0.531 178 G N 0.801 109.580 108.800 -0.034 0.000 2.168 178 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 178 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 178 G C -0.216 174.685 174.900 0.001 0.000 0.997 178 G CA 0.510 45.604 45.100 -0.010 0.000 0.708 178 G HN 0.807 nan 8.290 nan 0.000 0.520 179 E N -0.487 119.712 120.200 -0.002 0.000 2.204 179 E HA 0.643 4.993 4.350 -0.000 0.000 0.276 179 E C 0.092 176.703 176.600 0.019 0.000 0.974 179 E CA -1.169 55.236 56.400 0.009 0.000 0.815 179 E CB 0.435 30.140 29.700 0.007 0.000 1.119 179 E HN 0.043 nan 8.360 nan 0.000 0.393 180 M N 3.989 123.606 119.600 0.028 0.000 2.108 180 M HA 0.278 4.758 4.480 -0.000 0.000 0.347 180 M C -0.369 175.963 176.300 0.053 0.000 1.326 180 M CA 0.023 55.346 55.300 0.038 0.000 1.126 180 M CB 0.589 33.210 32.600 0.036 0.000 1.606 180 M HN 0.288 nan 8.290 nan 0.000 0.462 181 R N 2.785 123.324 120.500 0.064 0.000 2.711 181 R HA 0.558 4.898 4.340 -0.000 0.000 0.284 181 R C -0.871 175.504 176.300 0.127 0.000 0.968 181 R CA -0.579 55.579 56.100 0.096 0.000 0.924 181 R CB 1.746 32.093 30.300 0.078 0.000 1.162 181 R HN 0.606 nan 8.270 nan 0.000 0.465 182 K N 1.339 121.856 120.400 0.195 0.000 2.164 182 K HA 0.476 4.796 4.320 -0.000 0.000 0.258 182 K C -0.856 175.953 176.600 0.348 0.000 0.951 182 K CA -0.662 55.763 56.287 0.229 0.000 0.844 182 K CB 2.354 34.963 32.500 0.181 0.000 1.099 182 K HN 0.223 nan 8.250 nan 0.000 0.435 183 V N 1.609 121.680 119.914 0.261 0.000 3.126 183 V HA 0.144 4.264 4.120 -0.000 0.000 0.314 183 V C 0.421 176.476 176.094 -0.064 0.000 1.138 183 V CA -0.439 61.973 62.300 0.188 0.000 1.034 183 V CB 1.999 33.871 31.823 0.082 0.000 1.075 183 V HN 0.854 nan 8.190 nan 0.000 0.442 184 E N 1.919 121.978 120.200 -0.235 0.000 2.533 184 E HA 0.015 4.365 4.350 -0.000 0.000 0.203 184 E C 1.495 177.822 176.600 -0.455 0.000 1.101 184 E CA 0.818 56.808 56.400 -0.684 0.000 0.894 184 E CB -0.013 29.477 29.700 -0.350 0.000 0.843 184 E HN 0.974 nan 8.360 nan 0.000 0.552 185 A N 1.395 124.080 122.820 -0.225 0.000 1.692 185 A HA -0.311 4.009 4.320 -0.000 0.000 0.227 185 A C 1.272 178.808 177.584 -0.080 0.000 0.391 185 A CA 1.905 53.877 52.037 -0.109 0.000 1.099 185 A CB -1.569 17.373 19.000 -0.097 0.000 1.456 185 A HN 0.385 nan 8.150 nan 0.000 0.714 186 D N 0.740 121.076 120.400 -0.107 0.000 2.826 186 D HA 0.341 4.981 4.640 -0.000 0.000 0.247 186 D C -0.472 175.801 176.300 -0.046 0.000 1.238 186 D CA 0.635 54.597 54.000 -0.063 0.000 0.894 186 D CB -1.079 39.682 40.800 -0.065 0.000 1.100 186 D HN 0.584 nan 8.370 nan 0.000 0.453 187 C N 0.518 119.797 119.300 -0.036 0.000 2.455 187 C HA 0.538 4.998 4.460 -0.000 0.000 0.320 187 C C 0.620 175.612 174.990 0.003 0.000 1.226 187 C CA -1.232 57.777 59.018 -0.016 0.000 1.569 187 C CB 1.331 29.061 27.740 -0.017 0.000 2.200 187 C HN 0.297 nan 8.230 nan 0.000 0.491 188 R N 1.760 122.268 120.500 0.012 0.000 2.649 188 R HA 0.674 5.014 4.340 -0.000 0.000 0.270 188 R C -0.078 176.242 176.300 0.033 0.000 1.105 188 R CA -0.321 55.794 56.100 0.025 0.000 1.193 188 R CB 0.219 30.537 30.300 0.029 0.000 1.120 188 R HN 0.866 nan 8.270 nan 0.000 0.561 189 A N 0.438 123.284 122.820 0.044 0.000 2.942 189 A HA 0.159 4.479 4.320 -0.000 0.000 0.229 189 A C 0.477 178.107 177.584 0.076 0.000 1.326 189 A CA -0.181 51.888 52.037 0.053 0.000 1.355 189 A CB -1.040 17.994 19.000 0.057 0.000 1.231 189 A HN 1.024 nan 8.150 nan 0.000 0.851 190 T N -0.710 113.886 114.554 0.070 0.000 2.182 190 T HA -0.205 4.145 4.350 -0.000 0.000 0.080 190 T C 0.541 175.326 174.700 0.141 0.000 1.731 190 T CA 1.638 63.798 62.100 0.101 0.000 0.689 190 T CB -0.813 68.109 68.868 0.089 0.000 0.762 190 T HN 1.878 nan 8.240 nan 0.000 0.378 191 L N -0.706 120.653 121.223 0.227 0.000 3.172 191 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 191 L C 0.308 177.245 176.870 0.111 0.000 0.979 191 L CA -0.245 54.694 54.840 0.166 0.000 1.017 191 L CB 1.208 43.322 42.059 0.092 0.000 1.540 191 L HN 2.096 nan 8.230 nan 0.000 0.392 192 G N 1.754 110.557 108.800 0.006 0.000 2.801 192 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 192 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 192 G C -0.779 173.939 174.900 -0.304 0.000 1.507 192 G CA -0.247 44.787 45.100 -0.111 0.000 0.980 192 G HN 0.685 nan 8.290 nan 0.000 0.589 193 E N -0.683 119.381 120.200 -0.227 0.000 2.413 193 E HA 0.354 4.704 4.350 -0.000 0.000 0.263 193 E C 1.041 177.401 176.600 -0.400 0.000 1.015 193 E CA -0.099 56.176 56.400 -0.207 0.000 0.916 193 E CB 1.247 30.886 29.700 -0.102 0.000 0.947 193 E HN 1.072 nan 8.360 nan 0.000 0.440 194 V N 3.240 122.968 119.914 -0.309 0.000 2.763 194 V HA 0.206 4.326 4.120 -0.000 0.000 0.306 194 V C 0.988 177.080 176.094 -0.002 0.000 1.059 194 V CA 0.681 62.932 62.300 -0.080 0.000 1.138 194 V CB 0.545 32.541 31.823 0.289 0.000 0.940 194 V HN 0.732 nan 8.190 nan 0.000 0.489 195 G N 4.410 113.236 108.800 0.043 0.000 2.661 195 G HA2 0.184 4.144 3.960 -0.000 0.000 0.272 195 G HA3 0.184 4.144 3.960 -0.000 0.000 0.272 195 G C 0.577 175.512 174.900 0.058 0.000 1.296 195 G CA 0.680 45.805 45.100 0.041 0.000 0.998 195 G HN 1.450 nan 8.290 nan 0.000 0.553 196 N N -1.720 117.015 118.700 0.059 0.000 3.489 196 N HA -0.340 4.400 4.740 -0.000 0.000 0.206 196 N C 1.814 177.377 175.510 0.087 0.000 0.368 196 N CA 4.446 57.544 53.050 0.079 0.000 2.164 196 N CB -1.420 37.119 38.487 0.088 0.000 1.440 196 N HN 2.180 nan 8.380 nan 0.000 0.372 197 A N -1.013 121.871 122.820 0.108 0.000 3.292 197 A HA -0.375 3.945 4.320 -0.000 0.000 0.241 197 A C 1.265 178.924 177.584 0.124 0.000 0.569 197 A CA 3.072 55.178 52.037 0.115 0.000 1.149 197 A CB -2.645 16.407 19.000 0.086 0.000 1.321 197 A HN 1.129 nan 8.150 nan 0.000 0.679 198 E N -0.247 120.017 120.200 0.107 0.000 2.526 198 E HA -0.039 4.311 4.350 -0.000 0.000 0.198 198 E C 1.278 177.938 176.600 0.100 0.000 1.091 198 E CA 0.967 57.418 56.400 0.085 0.000 0.880 198 E CB -0.458 29.280 29.700 0.063 0.000 0.873 198 E HN 0.943 nan 8.360 nan 0.000 0.527 199 H N 2.582 121.683 119.070 0.052 0.000 2.353 199 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 199 H C 1.939 177.297 175.328 0.050 0.000 1.090 199 H CA 2.215 58.296 56.048 0.056 0.000 1.327 199 H CB -0.215 29.583 29.762 0.060 0.000 1.383 199 H HN 0.396 nan 8.280 nan 0.000 0.508 200 M N -0.302 119.294 119.600 -0.007 0.000 2.804 200 M HA 0.043 4.523 4.480 -0.000 0.000 0.208 200 M C -0.028 176.232 176.300 -0.068 0.000 1.109 200 M CA 0.800 56.065 55.300 -0.058 0.000 1.029 200 M CB 0.273 32.904 32.600 0.050 0.000 1.806 200 M HN 0.187 nan 8.290 nan 0.000 0.491 201 L N 0.076 121.241 121.223 -0.097 0.000 3.184 201 L HA 0.418 4.758 4.340 -0.000 0.000 0.283 201 L C 1.094 177.925 176.870 -0.065 0.000 1.218 201 L CA 0.179 54.988 54.840 -0.052 0.000 1.028 201 L CB -0.230 41.820 42.059 -0.015 0.000 1.400 201 L HN 0.463 nan 8.230 nan 0.000 0.591 202 R N -0.750 119.674 120.500 -0.128 0.000 2.964 202 R HA 0.046 4.386 4.340 -0.000 0.000 0.135 202 R C 1.098 177.372 176.300 -0.044 0.000 0.647 202 R CA 1.478 57.523 56.100 -0.093 0.000 1.585 202 R CB 0.351 30.564 30.300 -0.146 0.000 0.525 202 R HN -0.011 nan 8.270 nan 0.000 0.579 203 V N -2.679 117.218 119.914 -0.029 0.000 3.903 203 V HA -0.104 4.016 4.120 -0.000 0.000 0.322 203 V C 0.130 176.218 176.094 -0.011 0.000 1.891 203 V CA 0.969 63.263 62.300 -0.010 0.000 1.373 203 V CB -0.730 31.102 31.823 0.016 0.000 0.985 203 V HN 0.690 nan 8.190 nan 0.000 0.317 204 L N 0.569 121.790 121.223 -0.002 0.000 3.572 204 L HA -0.210 4.130 4.340 -0.000 0.000 0.053 204 L C 1.942 178.807 176.870 -0.008 0.000 4.349 204 L CA 3.401 58.233 54.840 -0.013 0.000 0.629 204 L CB -2.100 39.919 42.059 -0.065 0.000 3.504 204 L HN 1.610 nan 8.230 nan 0.000 0.812 205 G N -1.079 107.701 108.800 -0.034 0.000 3.349 205 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.202 205 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.202 205 G C -0.034 174.808 174.900 -0.097 0.000 1.588 205 G CA 0.301 45.387 45.100 -0.023 0.000 1.198 205 G HN 0.780 nan 8.290 nan 0.000 0.588 206 K N 0.679 121.016 120.400 -0.104 0.000 2.203 206 K HA 0.867 5.187 4.320 -0.000 0.000 0.251 206 K C 1.291 177.755 176.600 -0.227 0.000 0.944 206 K CA 0.008 56.210 56.287 -0.141 0.000 0.829 206 K CB 2.281 34.722 32.500 -0.098 0.000 1.125 206 K HN 0.859 nan 8.250 nan 0.000 0.430 207 A N 2.926 125.622 122.820 -0.206 0.000 1.940 207 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 207 A C 2.150 179.502 177.584 -0.387 0.000 1.190 207 A CA 2.480 54.376 52.037 -0.235 0.000 0.647 207 A CB -1.772 17.128 19.000 -0.167 0.000 0.821 207 A HN 1.059 nan 8.150 nan 0.000 0.457 208 G N -0.465 108.056 108.800 -0.464 0.000 2.703 208 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.222 208 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.222 208 G C 1.808 175.671 174.900 -1.728 0.000 1.183 208 G CA 2.712 47.288 45.100 -0.874 0.000 0.775 208 G HN 1.140 nan 8.290 nan 0.000 0.615 209 A N 1.269 123.144 122.820 -1.576 0.000 1.849 209 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 209 A C 2.954 180.052 177.584 -0.811 0.000 1.225 209 A CA 3.410 54.671 52.037 -1.294 0.000 0.653 209 A CB -1.402 17.369 19.000 -0.381 0.000 0.844 209 A HN 1.381 nan 8.150 nan 0.000 0.453 210 A N -1.290 121.283 122.820 -0.412 0.000 1.940 210 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 210 A C 2.234 179.700 177.584 -0.196 0.000 1.190 210 A CA 2.292 54.200 52.037 -0.215 0.000 0.647 210 A CB -0.592 18.309 19.000 -0.164 0.000 0.821 210 A HN 0.476 nan 8.150 nan 0.000 0.457 211 R N -0.815 119.512 120.500 -0.289 0.000 2.075 211 R HA -0.179 4.160 4.340 -0.000 0.000 0.230 211 R C 1.828 178.129 176.300 0.002 0.000 1.140 211 R CA 1.663 57.675 56.100 -0.146 0.000 0.928 211 R CB -1.403 28.806 30.300 -0.152 0.000 0.834 211 R HN 0.963 nan 8.270 nan 0.000 0.429 212 W N 0.665 121.990 121.300 0.042 0.000 3.316 212 W HA 0.197 4.857 4.660 -0.000 0.000 0.258 212 W C 0.939 177.506 176.519 0.081 0.000 1.330 212 W CA -0.532 56.852 57.345 0.065 0.000 1.595 212 W CB -0.665 28.839 29.460 0.073 0.000 1.088 212 W HN -0.041 nan 8.180 nan 0.000 0.734 213 R N 0.211 120.865 120.500 0.258 0.000 2.397 213 R HA 0.287 4.627 4.340 -0.000 0.000 0.241 213 R C 1.825 178.219 176.300 0.156 0.000 0.914 213 R CA 0.692 56.931 56.100 0.230 0.000 1.071 213 R CB 0.091 30.464 30.300 0.122 0.000 1.116 213 R HN 0.328 nan 8.270 nan 0.000 0.524 214 G N 0.109 108.990 108.800 0.135 0.000 2.213 214 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.236 214 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.236 214 G C -0.040 174.904 174.900 0.072 0.000 0.991 214 G CA 0.057 45.218 45.100 0.101 0.000 0.629 214 G HN 0.122 nan 8.290 nan 0.000 0.517 215 V N 3.716 123.662 119.914 0.053 0.000 2.389 215 V HA 0.428 4.548 4.120 -0.000 0.000 0.264 215 V C 1.117 177.213 176.094 0.003 0.000 1.049 215 V CA -0.602 61.719 62.300 0.035 0.000 0.932 215 V CB 0.953 32.785 31.823 0.014 0.000 1.011 215 V HN 0.330 nan 8.190 nan 0.000 0.475 216 R N 5.825 126.337 120.500 0.021 0.000 2.637 216 R HA 0.377 4.717 4.340 -0.000 0.000 0.269 216 R C -2.060 174.193 176.300 -0.080 0.000 1.089 216 R CA -1.505 54.591 56.100 -0.006 0.000 1.177 216 R CB 0.678 30.999 30.300 0.035 0.000 1.091 216 R HN 0.464 nan 8.270 nan 0.000 0.540 217 P HA 0.077 nan 4.420 nan 0.000 0.271 217 P C -0.674 176.497 177.300 -0.215 0.000 1.244 217 P CA -0.039 62.978 63.100 -0.138 0.000 0.793 217 P CB 0.542 32.189 31.700 -0.087 0.000 0.984 218 T N 0.064 114.467 114.554 -0.251 0.000 2.861 218 T HA 0.372 4.722 4.350 -0.000 0.000 0.287 218 T C -0.365 174.269 174.700 -0.109 0.000 1.003 218 T CA -0.489 61.446 62.100 -0.276 0.000 0.977 218 T CB 1.262 69.857 68.868 -0.455 0.000 0.996 218 T HN 0.105 nan 8.240 nan 0.000 0.448 219 V N 3.797 123.686 119.914 -0.041 0.000 2.394 219 V HA 0.439 4.559 4.120 -0.000 0.000 0.282 219 V C 0.531 176.592 176.094 -0.054 0.000 1.031 219 V CA -1.060 61.215 62.300 -0.041 0.000 0.881 219 V CB 1.084 32.891 31.823 -0.028 0.000 0.982 219 V HN 0.732 nan 8.190 nan 0.000 0.451 220 R N 2.546 123.001 120.500 -0.075 0.000 2.679 220 R HA 0.372 4.712 4.340 -0.000 0.000 0.269 220 R C 1.500 177.668 176.300 -0.220 0.000 1.076 220 R CA 0.386 56.424 56.100 -0.103 0.000 1.160 220 R CB 0.335 30.597 30.300 -0.064 0.000 1.054 220 R HN 0.873 nan 8.270 nan 0.000 0.507 221 G N -0.272 108.311 108.800 -0.363 0.000 2.556 221 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 221 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 221 G C 0.848 175.532 174.900 -0.359 0.000 1.258 221 G CA 0.697 45.345 45.100 -0.754 0.000 0.811 221 G HN 0.570 nan 8.290 nan 0.000 0.557 222 T N 0.778 115.189 114.554 -0.240 0.000 4.210 222 T HA 0.394 4.744 4.350 -0.000 0.000 0.247 222 T C 1.036 175.657 174.700 -0.132 0.000 0.883 222 T CA 1.083 63.045 62.100 -0.230 0.000 0.927 222 T CB -0.658 68.027 68.868 -0.305 0.000 1.271 222 T HN 0.463 nan 8.240 nan 0.000 0.692 223 A N 1.614 124.359 122.820 -0.125 0.000 2.480 223 A HA 0.455 4.775 4.320 -0.000 0.000 0.191 223 A C 0.545 178.085 177.584 -0.073 0.000 1.503 223 A CA -0.346 51.641 52.037 -0.083 0.000 1.110 223 A CB 0.370 19.325 19.000 -0.075 0.000 1.401 223 A HN 0.678 nan 8.150 nan 0.000 0.533 224 M N -0.673 118.876 119.600 -0.085 0.000 2.705 224 M HA 0.607 5.087 4.480 -0.000 0.000 0.311 224 M C -0.714 175.560 176.300 -0.044 0.000 1.214 224 M CA -0.944 54.321 55.300 -0.057 0.000 0.920 224 M CB 0.333 32.902 32.600 -0.051 0.000 1.687 224 M HN -0.035 nan 8.290 nan 0.000 0.481 225 N N 1.605 120.287 118.700 -0.029 0.000 2.395 225 N HA 0.134 4.874 4.740 -0.000 0.000 0.246 225 N C -2.040 173.460 175.510 -0.017 0.000 1.246 225 N CA -0.865 52.171 53.050 -0.023 0.000 0.879 225 N CB 0.180 38.656 38.487 -0.018 0.000 1.098 225 N HN 0.444 nan 8.380 nan 0.000 0.444 226 P HA -0.229 nan 4.420 nan 0.000 0.214 226 P C 1.349 178.638 177.300 -0.018 0.000 1.169 226 P CA 1.408 64.501 63.100 -0.011 0.000 0.908 226 P CB -0.017 31.675 31.700 -0.012 0.000 0.791 227 V N -2.081 117.821 119.914 -0.019 0.000 2.736 227 V HA -0.263 3.857 4.120 -0.000 0.000 0.262 227 V C 1.363 177.435 176.094 -0.036 0.000 1.114 227 V CA 2.460 64.746 62.300 -0.024 0.000 1.133 227 V CB -1.281 30.532 31.823 -0.016 0.000 0.703 227 V HN 0.075 nan 8.190 nan 0.000 0.495 228 D N -1.540 118.841 120.400 -0.033 0.000 2.369 228 D HA 0.129 4.769 4.640 -0.000 0.000 0.231 228 D C 0.765 177.020 176.300 -0.076 0.000 0.967 228 D CA 0.907 54.881 54.000 -0.045 0.000 0.905 228 D CB 0.097 40.884 40.800 -0.021 0.000 1.044 228 D HN 0.645 nan 8.370 nan 0.000 0.487 229 H N -0.259 118.717 119.070 -0.157 0.000 2.717 229 H HA 0.213 4.769 4.556 -0.000 0.000 0.366 229 H C -2.124 173.097 175.328 -0.178 0.000 1.132 229 H CA -1.734 54.180 56.048 -0.224 0.000 1.180 229 H CB 2.864 32.487 29.762 -0.232 0.000 1.678 229 H HN -0.331 nan 8.280 nan 0.000 0.537 230 P HA -0.105 nan 4.420 nan 0.000 0.220 230 P C 0.226 177.658 177.300 0.220 0.000 1.144 230 P CA 1.406 64.496 63.100 -0.017 0.000 0.800 230 P CB -0.036 31.585 31.700 -0.132 0.000 0.772 231 H N -1.898 117.309 119.070 0.230 0.000 2.610 231 H HA 0.196 4.752 4.556 -0.000 0.000 0.302 231 H C 1.976 177.176 175.328 -0.214 0.000 1.063 231 H CA -0.304 55.633 56.048 -0.186 0.000 1.159 231 H CB -0.312 29.181 29.762 -0.449 0.000 1.427 231 H HN 0.135 nan 8.280 nan 0.000 0.553 232 G N 1.345 110.157 108.800 0.020 0.000 2.656 232 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.223 232 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.223 232 G C 1.638 176.494 174.900 -0.072 0.000 1.130 232 G CA 1.102 46.185 45.100 -0.027 0.000 0.758 232 G HN 0.670 nan 8.290 nan 0.000 0.608 233 G N 0.175 108.912 108.800 -0.104 0.000 2.752 233 G HA2 0.121 4.081 3.960 -0.000 0.000 0.349 233 G HA3 0.121 4.081 3.960 -0.000 0.000 0.349 233 G C 1.542 176.406 174.900 -0.060 0.000 1.181 233 G CA 2.050 47.084 45.100 -0.110 0.000 0.949 233 G HN 2.419 nan 8.290 nan 0.000 0.562 234 G N -0.729 108.036 108.800 -0.057 0.000 2.870 234 G HA2 0.361 4.321 3.960 -0.000 0.000 0.685 234 G HA3 0.361 4.321 3.960 -0.000 0.000 0.685 234 G C 0.124 175.009 174.900 -0.026 0.000 1.556 234 G CA 1.413 46.491 45.100 -0.037 0.000 1.042 234 G HN 2.678 nan 8.290 nan 0.000 0.592 235 E N -0.976 119.212 120.200 -0.019 0.000 3.375 235 E HA 0.314 4.663 4.350 -0.000 0.000 0.160 235 E C 1.127 177.721 176.600 -0.010 0.000 1.617 235 E CA 2.694 59.087 56.400 -0.013 0.000 0.787 235 E CB -1.218 28.476 29.700 -0.010 0.000 1.087 235 E HN 2.786 nan 8.360 nan 0.000 0.375 236 G N 3.989 112.783 108.800 -0.010 0.000 2.324 236 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.292 236 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.292 236 G C 0.790 175.688 174.900 -0.003 0.000 1.079 236 G CA 0.774 45.871 45.100 -0.006 0.000 1.026 236 G HN 0.752 nan 8.290 nan 0.000 0.506 237 R N -0.742 119.753 120.500 -0.008 0.000 3.864 237 R HA -0.329 4.010 4.340 -0.000 0.000 0.295 237 R C 1.131 177.430 176.300 -0.002 0.000 0.444 237 R CA 1.947 58.045 56.100 -0.004 0.000 1.092 237 R CB -1.935 28.372 30.300 0.012 0.000 0.912 237 R HN 1.628 nan 8.270 nan 0.000 0.587 238 N N -1.208 117.508 118.700 0.026 0.000 6.259 238 N HA -0.199 4.541 4.740 -0.000 0.000 0.399 238 N C 0.082 175.653 175.510 0.101 0.000 1.019 238 N CA 1.434 54.512 53.050 0.048 0.000 2.057 238 N CB -0.879 37.617 38.487 0.015 0.000 0.704 238 N HN 0.471 nan 8.380 nan 0.000 0.552 239 F N -1.219 118.692 119.950 -0.065 0.000 1.896 239 F HA 0.349 4.876 4.527 -0.000 0.000 0.233 239 F C 1.697 177.443 175.800 -0.090 0.000 1.283 239 F CA 2.456 60.394 58.000 -0.103 0.000 1.187 239 F CB -0.779 38.138 39.000 -0.137 0.000 2.094 239 F HN 0.878 nan 8.300 nan 0.000 0.104 240 G N 2.224 111.226 108.800 0.336 0.000 2.623 240 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.241 240 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.241 240 G C 0.623 175.629 174.900 0.177 0.000 1.114 240 G CA 0.902 46.087 45.100 0.141 0.000 0.682 240 G HN 0.594 nan 8.290 nan 0.000 0.524 241 K N 0.353 120.968 120.400 0.358 0.000 2.188 241 K HA 0.388 4.708 4.320 -0.000 0.000 0.246 241 K C 0.011 176.803 176.600 0.322 0.000 1.026 241 K CA -0.041 56.434 56.287 0.312 0.000 0.871 241 K CB 0.131 32.737 32.500 0.176 0.000 1.042 241 K HN 0.469 nan 8.250 nan 0.000 0.509 242 H N 0.502 119.710 119.070 0.229 0.000 2.517 242 H HA 0.191 4.747 4.556 -0.000 0.000 0.317 242 H C -2.280 173.225 175.328 0.296 0.000 1.080 242 H CA -1.983 54.172 56.048 0.179 0.000 1.301 242 H CB 0.759 30.593 29.762 0.120 0.000 1.425 242 H HN 0.261 nan 8.280 nan 0.000 0.471 243 P HA -0.056 nan 4.420 nan 0.000 0.254 243 P C -0.991 176.559 177.300 0.417 0.000 1.186 243 P CA 0.306 63.660 63.100 0.424 0.000 0.868 243 P CB -0.009 31.810 31.700 0.198 0.000 0.856 244 V N 0.860 121.093 119.914 0.533 0.000 2.876 244 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 244 V C 0.330 176.481 176.094 0.095 0.000 1.085 244 V CA -0.950 61.506 62.300 0.261 0.000 0.945 244 V CB 1.567 33.516 31.823 0.209 0.000 1.017 244 V HN 0.458 nan 8.190 nan 0.000 0.428 245 T N 0.537 115.134 114.554 0.072 0.000 2.724 245 T HA 0.243 4.593 4.350 -0.000 0.000 0.324 245 T C -1.643 172.884 174.700 -0.290 0.000 1.071 245 T CA -0.302 61.799 62.100 0.002 0.000 1.061 245 T CB 0.252 69.230 68.868 0.182 0.000 0.990 245 T HN 0.702 nan 8.240 nan 0.000 0.543 246 P HA 0.084 nan 4.420 nan 0.000 0.278 246 P C -0.515 175.991 177.300 -1.324 0.000 1.366 246 P CA 0.624 62.914 63.100 -1.351 0.000 0.750 246 P CB -0.281 30.465 31.700 -1.590 0.000 1.271 247 W N -0.701 120.480 121.300 -0.198 0.000 0.923 247 W HA 0.344 5.004 4.660 -0.000 0.000 0.297 247 W C 0.326 176.802 176.519 -0.072 0.000 0.847 247 W CA -0.712 56.562 57.345 -0.119 0.000 1.867 247 W CB -0.253 29.154 29.460 -0.087 0.000 1.493 247 W HN -0.018 nan 8.180 nan 0.000 0.494 248 G N 2.119 110.946 108.800 0.044 0.000 2.247 248 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.260 248 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.260 248 G C -0.552 174.404 174.900 0.094 0.000 0.852 248 G CA 0.762 45.903 45.100 0.068 0.000 1.281 248 G HN 0.641 nan 8.290 nan 0.000 0.378 249 V N 0.385 120.363 119.914 0.107 0.000 2.735 249 V HA 0.404 4.524 4.120 -0.000 0.000 0.276 249 V C 0.227 176.392 176.094 0.119 0.000 1.083 249 V CA -0.969 61.393 62.300 0.103 0.000 0.923 249 V CB 1.231 33.119 31.823 0.108 0.000 1.053 249 V HN 1.026 nan 8.190 nan 0.000 0.471 250 Q N 1.507 121.377 119.800 0.117 0.000 2.841 250 Q HA -0.087 4.253 4.340 -0.000 0.000 0.330 250 Q C 0.417 176.490 176.000 0.123 0.000 1.136 250 Q CA 1.251 57.138 55.803 0.139 0.000 1.129 250 Q CB -0.296 28.512 28.738 0.117 0.000 0.992 250 Q HN 0.844 nan 8.270 nan 0.000 0.411 251 T N 2.513 117.153 114.554 0.145 0.000 3.584 251 T HA 0.034 4.383 4.350 -0.000 0.000 0.252 251 T C 0.535 175.294 174.700 0.099 0.000 1.103 251 T CA 0.416 62.590 62.100 0.123 0.000 0.977 251 T CB 0.006 68.960 68.868 0.144 0.000 1.044 251 T HN 0.381 nan 8.240 nan 0.000 0.589 252 K N 0.595 121.048 120.400 0.089 0.000 2.418 252 K HA 0.392 4.712 4.320 -0.000 0.000 0.208 252 K C 1.659 178.291 176.600 0.054 0.000 1.261 252 K CA 0.442 56.768 56.287 0.066 0.000 0.874 252 K CB -0.452 32.085 32.500 0.063 0.000 1.451 252 K HN 0.268 nan 8.250 nan 0.000 0.466 253 G N 0.726 109.559 108.800 0.056 0.000 2.666 253 G HA2 0.259 4.219 3.960 -0.000 0.000 0.207 253 G HA3 0.259 4.219 3.960 -0.000 0.000 0.207 253 G C -1.010 173.915 174.900 0.040 0.000 1.481 253 G CA -0.384 44.742 45.100 0.043 0.000 1.071 253 G HN 0.068 nan 8.290 nan 0.000 0.572 254 K N -0.972 119.447 120.400 0.033 0.000 6.244 254 K HA -0.137 4.183 4.320 -0.000 0.000 0.672 254 K C 0.810 177.424 176.600 0.024 0.000 1.917 254 K CA 0.411 56.715 56.287 0.027 0.000 1.561 254 K CB -0.314 32.205 32.500 0.032 0.000 1.816 254 K HN 0.529 nan 8.250 nan 0.000 0.310 255 K N 1.297 121.707 120.400 0.018 0.000 2.211 255 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 255 K C 1.552 178.158 176.600 0.010 0.000 1.050 255 K CA 1.794 58.089 56.287 0.014 0.000 0.945 255 K CB -0.080 32.426 32.500 0.010 0.000 0.732 255 K HN 0.932 nan 8.250 nan 0.000 0.451 256 T N -2.871 111.688 114.554 0.008 0.000 10.732 256 T HA -0.368 3.982 4.350 -0.000 0.000 0.396 256 T C 0.415 175.112 174.700 -0.005 0.000 1.605 256 T CA 1.363 63.464 62.100 0.002 0.000 2.571 256 T CB -1.547 67.323 68.868 0.002 0.000 2.779 256 T HN 0.419 nan 8.240 nan 0.000 1.025 257 R N 1.747 122.245 120.500 -0.003 0.000 2.458 257 R HA 0.398 4.738 4.340 -0.000 0.000 0.303 257 R C -0.134 176.162 176.300 -0.006 0.000 1.013 257 R CA 0.987 57.083 56.100 -0.007 0.000 1.026 257 R CB -0.071 30.227 30.300 -0.003 0.000 0.948 257 R HN 0.393 nan 8.270 nan 0.000 0.417 258 S N 3.782 119.476 115.700 -0.011 0.000 2.606 258 S HA 0.068 4.538 4.470 -0.000 0.000 0.156 258 S C 0.124 174.717 174.600 -0.012 0.000 1.308 258 S CA -0.753 57.442 58.200 -0.009 0.000 1.228 258 S CB -0.005 63.189 63.200 -0.011 0.000 1.568 258 S HN 0.817 nan 8.310 nan 0.000 0.397 259 N N 2.675 121.369 118.700 -0.011 0.000 2.245 259 N HA 0.022 4.762 4.740 -0.000 0.000 0.185 259 N C 1.269 176.777 175.510 -0.003 0.000 1.036 259 N CA 1.616 54.657 53.050 -0.014 0.000 0.857 259 N CB -0.122 38.352 38.487 -0.021 0.000 1.015 259 N HN 0.655 nan 8.380 nan 0.000 0.436 260 K N -0.505 119.899 120.400 0.007 0.000 4.770 260 K HA -0.247 4.073 4.320 -0.000 0.000 0.417 260 K C 0.907 177.527 176.600 0.033 0.000 0.474 260 K CA 1.658 57.956 56.287 0.019 0.000 1.797 260 K CB -1.178 31.328 32.500 0.011 0.000 1.001 260 K HN 0.188 nan 8.250 nan 0.000 0.567 261 R N 0.864 121.378 120.500 0.023 0.000 2.858 261 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 261 R C 0.359 176.690 176.300 0.052 0.000 1.471 261 R CA 1.495 57.617 56.100 0.038 0.000 1.342 261 R CB -0.147 30.161 30.300 0.013 0.000 1.152 261 R HN 0.581 nan 8.270 nan 0.000 0.521 262 T N -6.018 108.583 114.554 0.078 0.000 3.265 262 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 262 T C 0.970 175.807 174.700 0.229 0.000 0.862 262 T CA -0.109 62.057 62.100 0.110 0.000 0.900 262 T CB -0.035 68.808 68.868 -0.041 0.000 1.260 262 T HN -0.009 nan 8.240 nan 0.000 0.547 263 D N 2.720 123.195 120.400 0.125 0.000 2.370 263 D HA -0.273 4.367 4.640 -0.000 0.000 0.190 263 D C 1.800 178.176 176.300 0.127 0.000 1.019 263 D CA 2.400 56.460 54.000 0.100 0.000 0.869 263 D CB -0.359 40.475 40.800 0.056 0.000 0.944 263 D HN 0.550 nan 8.370 nan 0.000 0.456 264 K N 0.277 120.750 120.400 0.122 0.000 2.090 264 K HA -0.246 4.074 4.320 -0.000 0.000 0.218 264 K C 2.016 178.601 176.600 -0.026 0.000 1.055 264 K CA 1.674 57.964 56.287 0.006 0.000 0.941 264 K CB -0.953 31.508 32.500 -0.066 0.000 0.722 264 K HN 0.211 nan 8.250 nan 0.000 0.458 265 F N 0.787 120.733 119.950 -0.006 0.000 2.084 265 F HA 0.117 4.644 4.527 -0.000 0.000 0.296 265 F C 1.023 176.835 175.800 0.020 0.000 1.111 265 F CA 0.605 58.619 58.000 0.025 0.000 1.224 265 F CB -0.537 38.496 39.000 0.056 0.000 0.991 265 F HN -0.090 nan 8.300 nan 0.000 0.471 266 I N 1.047 121.756 120.570 0.232 0.000 2.752 266 I HA -0.097 4.073 4.170 -0.000 0.000 0.286 266 I C 0.740 176.901 176.117 0.074 0.000 1.180 266 I CA -0.198 61.175 61.300 0.121 0.000 1.404 266 I CB 0.239 38.290 38.000 0.085 0.000 1.389 266 I HN -0.042 nan 8.210 nan 0.000 0.549 267 V N 5.840 125.788 119.914 0.058 0.000 2.693 267 V HA 0.117 4.237 4.120 -0.000 0.000 0.223 267 V C 1.208 177.319 176.094 0.027 0.000 1.131 267 V CA 0.387 62.707 62.300 0.033 0.000 1.177 267 V CB -0.161 31.680 31.823 0.030 0.000 0.852 267 V HN 0.640 nan 8.190 nan 0.000 0.507 268 R N 1.849 122.366 120.500 0.028 0.000 2.230 268 R HA 0.253 4.593 4.340 -0.000 0.000 0.337 268 R C -0.148 176.166 176.300 0.022 0.000 1.063 268 R CA -0.344 55.769 56.100 0.022 0.000 0.935 268 R CB 0.200 30.513 30.300 0.021 0.000 1.121 268 R HN 0.335 nan 8.270 nan 0.000 0.486 269 R N 2.395 122.907 120.500 0.020 0.000 2.644 269 R HA -0.111 4.229 4.340 -0.000 0.000 0.265 269 R C 0.596 176.905 176.300 0.015 0.000 0.985 269 R CA 0.443 56.554 56.100 0.018 0.000 1.097 269 R CB 0.266 30.576 30.300 0.015 0.000 0.931 269 R HN 0.530 nan 8.270 nan 0.000 0.419 270 R N 1.178 121.685 120.500 0.012 0.000 2.638 270 R HA -0.009 4.331 4.340 -0.000 0.000 0.268 270 R C -0.635 175.671 176.300 0.010 0.000 1.006 270 R CA 0.696 56.801 56.100 0.008 0.000 1.088 270 R CB 0.492 30.795 30.300 0.004 0.000 0.950 270 R HN 0.609 nan 8.270 nan 0.000 0.419 271 S N 0.000 115.705 115.700 0.009 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 0.012 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517