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 3df2_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 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 V N 1.029 120.962 119.914 0.032 0.000 2.256 2 V HA 0.310 4.430 4.120 -0.000 0.000 0.240 2 V C 1.179 177.290 176.094 0.029 0.000 1.036 2 V CA 0.885 63.204 62.300 0.032 0.000 1.008 2 V CB -1.734 30.104 31.823 0.025 0.000 0.648 2 V HN 2.132 nan 8.190 nan 0.000 0.453 3 V N 0.966 120.893 119.914 0.023 0.000 3.565 3 V HA -0.160 3.960 4.120 -0.000 0.000 0.508 3 V C 0.798 176.905 176.094 0.021 0.000 0.682 3 V CA 1.105 63.417 62.300 0.020 0.000 2.059 3 V CB -0.780 31.056 31.823 0.022 0.000 2.484 3 V HN 0.829 nan 8.190 nan 0.000 0.510 4 K N 1.711 122.120 120.400 0.015 0.000 3.554 4 K HA 0.683 5.003 4.320 -0.000 0.000 0.183 4 K C 0.094 176.706 176.600 0.020 0.000 1.147 4 K CA 0.833 57.129 56.287 0.014 0.000 1.595 4 K CB 0.698 33.200 32.500 0.002 0.000 2.206 4 K HN 0.952 nan 8.250 nan 0.000 0.543 5 C N 0.571 119.880 119.300 0.014 0.000 3.141 5 C HA 0.178 4.638 4.460 -0.000 0.000 0.422 5 C C -1.161 173.836 174.990 0.012 0.000 0.998 5 C CA -1.141 57.889 59.018 0.020 0.000 1.084 5 C CB 1.107 28.869 27.740 0.036 0.000 1.513 5 C HN 0.647 nan 8.230 nan 0.000 0.616 6 K N 2.366 122.774 120.400 0.013 0.000 2.401 6 K HA 0.227 4.547 4.320 -0.000 0.000 0.278 6 K C -2.073 174.535 176.600 0.013 0.000 1.018 6 K CA -0.779 55.512 56.287 0.008 0.000 0.981 6 K CB 0.764 33.270 32.500 0.009 0.000 0.933 6 K HN 0.272 nan 8.250 nan 0.000 0.477 7 P HA -0.036 nan 4.420 nan 0.000 0.262 7 P C 0.335 177.646 177.300 0.019 0.000 1.647 7 P CA 0.348 63.457 63.100 0.014 0.000 0.865 7 P CB -0.249 31.452 31.700 0.001 0.000 1.834 8 T N -3.930 110.637 114.554 0.022 0.000 3.113 8 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 8 T C 0.596 175.312 174.700 0.026 0.000 1.143 8 T CA 0.515 62.628 62.100 0.021 0.000 1.090 8 T CB -0.283 68.597 68.868 0.021 0.000 0.922 8 T HN 0.202 nan 8.240 nan 0.000 0.521 9 S N 1.062 116.782 115.700 0.033 0.000 2.558 9 S HA 0.509 4.979 4.470 -0.000 0.000 0.277 9 S C -3.364 171.262 174.600 0.044 0.000 1.143 9 S CA -1.226 56.995 58.200 0.035 0.000 0.865 9 S CB 1.887 65.110 63.200 0.038 0.000 1.102 9 S HN 0.089 nan 8.310 nan 0.000 0.454 10 P HA 0.366 nan 4.420 nan 0.000 0.271 10 P C 1.057 178.377 177.300 0.034 0.000 1.216 10 P CA 1.302 64.427 63.100 0.041 0.000 0.771 10 P CB 0.580 32.295 31.700 0.025 0.000 0.864 11 G N 3.647 112.471 108.800 0.040 0.000 2.299 11 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.237 11 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.237 11 G C 1.142 176.068 174.900 0.043 0.000 1.027 11 G CA -0.198 44.904 45.100 0.003 0.000 0.619 11 G HN 0.586 nan 8.290 nan 0.000 0.513 12 R N 0.863 121.404 120.500 0.068 0.000 2.427 12 R HA 0.281 4.621 4.340 -0.000 0.000 0.262 12 R C 2.099 178.453 176.300 0.090 0.000 0.943 12 R CA 0.551 56.698 56.100 0.078 0.000 1.081 12 R CB -0.126 30.215 30.300 0.069 0.000 1.166 12 R HN 0.629 nan 8.270 nan 0.000 0.534 13 R N -0.822 119.760 120.500 0.135 0.000 2.075 13 R HA -0.048 4.292 4.340 -0.000 0.000 0.220 13 R C 0.818 177.170 176.300 0.086 0.000 1.118 13 R CA 1.185 57.353 56.100 0.113 0.000 0.986 13 R CB -0.020 30.362 30.300 0.138 0.000 0.884 13 R HN 0.181 nan 8.270 nan 0.000 0.439 14 H N -0.063 119.009 119.070 0.003 0.000 2.529 14 H HA 0.146 4.702 4.556 0.000 0.000 0.277 14 H C 0.208 175.540 175.328 0.006 0.000 0.999 14 H CA 0.253 56.302 56.048 0.001 0.000 1.256 14 H CB 0.007 29.766 29.762 -0.006 0.000 1.402 14 H HN -0.098 nan 8.280 nan 0.000 0.566 15 V N 1.879 121.874 119.914 0.134 0.000 2.678 15 V HA -0.095 4.025 4.120 -0.000 0.000 0.304 15 V C 0.211 176.343 176.094 0.065 0.000 1.086 15 V CA 0.610 62.963 62.300 0.088 0.000 1.246 15 V CB -0.087 31.786 31.823 0.084 0.000 0.861 15 V HN 0.060 nan 8.190 nan 0.000 0.491 16 V N 6.737 126.686 119.914 0.058 0.000 2.445 16 V HA 0.291 4.411 4.120 -0.000 0.000 0.283 16 V C 0.416 176.537 176.094 0.046 0.000 1.014 16 V CA -0.968 61.358 62.300 0.043 0.000 0.852 16 V CB 1.224 33.066 31.823 0.032 0.000 1.021 16 V HN 0.904 nan 8.190 nan 0.000 0.435 17 K N 2.469 122.899 120.400 0.049 0.000 2.916 17 K HA 0.565 4.885 4.320 -0.000 0.000 0.320 17 K C -0.028 176.604 176.600 0.053 0.000 1.032 17 K CA -0.196 56.125 56.287 0.057 0.000 1.074 17 K CB 0.525 33.056 32.500 0.051 0.000 1.192 17 K HN 0.360 nan 8.250 nan 0.000 0.468 18 V N 1.195 121.146 119.914 0.060 0.000 5.399 18 V HA 0.032 4.152 4.120 -0.000 0.000 0.566 18 V C -1.120 175.017 176.094 0.072 0.000 1.686 18 V CA -0.635 61.706 62.300 0.068 0.000 2.951 18 V CB 0.596 32.471 31.823 0.087 0.000 0.345 18 V HN 0.485 nan 8.190 nan 0.000 0.526 19 V N 0.727 120.671 119.914 0.050 0.000 2.585 19 V HA 0.553 4.673 4.120 -0.000 0.000 0.296 19 V C 0.382 176.503 176.094 0.046 0.000 1.035 19 V CA 0.391 62.714 62.300 0.038 0.000 1.084 19 V CB 1.356 33.191 31.823 0.020 0.000 0.953 19 V HN 0.684 nan 8.190 nan 0.000 0.483 20 N N 6.482 125.212 118.700 0.051 0.000 2.851 20 N HA 0.404 5.144 4.740 -0.000 0.000 0.248 20 N C -1.268 174.269 175.510 0.044 0.000 1.221 20 N CA -2.143 50.941 53.050 0.058 0.000 0.847 20 N CB 1.471 40.010 38.487 0.086 0.000 1.150 20 N HN 0.553 nan 8.380 nan 0.000 0.507 21 P HA -0.211 nan 4.420 nan 0.000 0.218 21 P C 0.440 177.759 177.300 0.032 0.000 1.146 21 P CA 1.297 64.410 63.100 0.022 0.000 0.820 21 P CB 0.260 31.971 31.700 0.018 0.000 0.778 22 E N -1.070 119.155 120.200 0.041 0.000 2.494 22 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 22 E C 0.034 176.675 176.600 0.069 0.000 1.074 22 E CA -0.288 56.141 56.400 0.048 0.000 0.867 22 E CB -0.332 29.393 29.700 0.042 0.000 0.924 22 E HN 0.155 nan 8.360 nan 0.000 0.502 23 L N 2.515 123.783 121.223 0.075 0.000 2.265 23 L HA 0.154 4.494 4.340 -0.000 0.000 0.288 23 L C -0.111 176.829 176.870 0.118 0.000 1.058 23 L CA -0.724 54.180 54.840 0.107 0.000 0.809 23 L CB 0.663 42.789 42.059 0.111 0.000 1.179 23 L HN 0.190 nan 8.230 nan 0.000 0.429 24 H N 3.332 122.433 119.070 0.051 0.000 3.243 24 H HA -0.091 4.465 4.556 -0.000 0.000 0.267 24 H C 0.667 176.015 175.328 0.034 0.000 0.875 24 H CA 0.891 56.966 56.048 0.045 0.000 1.413 24 H CB 0.377 30.178 29.762 0.064 0.000 1.459 24 H HN 0.515 nan 8.280 nan 0.000 0.536 25 K N 3.610 123.839 120.400 -0.285 0.000 2.487 25 K HA 0.085 4.405 4.320 -0.000 0.000 0.192 25 K C 1.350 177.697 176.600 -0.421 0.000 1.027 25 K CA 0.390 56.514 56.287 -0.271 0.000 1.054 25 K CB 0.637 33.048 32.500 -0.148 0.000 0.824 25 K HN 0.737 nan 8.250 nan 0.000 0.510 26 G N 1.204 109.413 108.800 -0.985 0.000 2.582 26 G HA2 0.133 4.093 3.960 -0.000 0.000 0.232 26 G HA3 0.133 4.093 3.960 -0.000 0.000 0.232 26 G C -0.662 174.076 174.900 -0.269 0.000 1.458 26 G CA -0.314 44.400 45.100 -0.645 0.000 1.062 26 G HN -0.033 nan 8.290 nan 0.000 0.566 27 K N 0.671 121.106 120.400 0.059 0.000 2.123 27 K HA 0.488 4.808 4.320 -0.000 0.000 0.248 27 K C -2.082 174.696 176.600 0.296 0.000 0.969 27 K CA -1.804 54.569 56.287 0.143 0.000 0.882 27 K CB 1.643 34.208 32.500 0.108 0.000 1.080 27 K HN 0.219 nan 8.250 nan 0.000 0.441 28 P HA 0.049 nan 4.420 nan 0.000 0.274 28 P C -0.617 176.867 177.300 0.307 0.000 1.246 28 P CA -0.358 62.927 63.100 0.309 0.000 0.795 28 P CB 0.361 32.216 31.700 0.259 0.000 1.006 29 F N 1.544 121.583 119.950 0.148 0.000 2.552 29 F HA 0.219 4.746 4.527 -0.000 0.000 0.342 29 F C 1.607 177.419 175.800 0.021 0.000 1.257 29 F CA -0.535 57.477 58.000 0.020 0.000 1.058 29 F CB -0.780 38.137 39.000 -0.138 0.000 1.288 29 F HN 0.476 nan 8.300 nan 0.000 0.627 30 A N 7.484 130.217 122.820 -0.146 0.000 1.894 30 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 30 A C -0.665 176.728 177.584 -0.318 0.000 1.237 30 A CA 1.644 53.567 52.037 -0.190 0.000 0.660 30 A CB -2.231 16.676 19.000 -0.156 0.000 0.835 30 A HN 0.635 nan 8.150 nan 0.000 0.461 31 P HA 0.116 nan 4.420 nan 0.000 0.277 31 P C 0.013 177.091 177.300 -0.371 0.000 1.617 31 P CA 0.801 63.594 63.100 -0.512 0.000 0.829 31 P CB -0.344 30.961 31.700 -0.658 0.000 1.774 32 L N -1.969 119.124 121.223 -0.218 0.000 4.183 32 L HA 0.205 4.545 4.340 -0.000 0.000 0.406 32 L C 0.820 177.666 176.870 -0.039 0.000 1.119 32 L CA -0.047 54.745 54.840 -0.081 0.000 1.467 32 L CB 0.307 42.371 42.059 0.008 0.000 1.684 32 L HN -0.044 nan 8.230 nan 0.000 0.633 33 L N 0.913 122.113 121.223 -0.039 0.000 2.454 33 L HA 0.360 4.700 4.340 -0.000 0.000 0.256 33 L C 0.154 177.002 176.870 -0.038 0.000 1.136 33 L CA -0.066 54.763 54.840 -0.018 0.000 0.804 33 L CB 0.790 42.859 42.059 0.016 0.000 1.181 33 L HN 0.178 nan 8.230 nan 0.000 0.469 34 E N 0.062 120.261 120.200 -0.001 0.000 2.931 34 E HA 0.192 4.542 4.350 -0.000 0.000 0.327 34 E C -0.558 176.084 176.600 0.069 0.000 1.078 34 E CA -0.582 55.828 56.400 0.017 0.000 0.974 34 E CB 0.410 30.105 29.700 -0.008 0.000 1.338 34 E HN 0.562 nan 8.360 nan 0.000 0.395 35 K N 0.376 120.817 120.400 0.068 0.000 1.662 35 K HA -0.304 4.016 4.320 -0.000 0.000 0.637 35 K C -0.637 176.034 176.600 0.118 0.000 1.779 35 K CA 1.690 58.023 56.287 0.077 0.000 1.097 35 K CB -0.423 32.113 32.500 0.059 0.000 1.876 35 K HN 0.481 nan 8.250 nan 0.000 0.629 36 N N -1.440 117.317 118.700 0.094 0.000 2.223 36 N HA 0.004 4.744 4.740 -0.000 0.000 0.309 36 N C -1.523 174.021 175.510 0.056 0.000 0.844 36 N CA 0.935 54.038 53.050 0.089 0.000 0.672 36 N CB 0.523 39.059 38.487 0.081 0.000 2.157 36 N HN 0.639 nan 8.380 nan 0.000 0.984 37 S N 1.898 117.630 115.700 0.052 0.000 3.098 37 S HA -0.109 4.361 4.470 -0.000 0.000 0.805 37 S C -0.507 174.115 174.600 0.036 0.000 0.883 37 S CA 0.155 58.380 58.200 0.042 0.000 1.384 37 S CB -0.448 62.775 63.200 0.037 0.000 1.040 37 S HN 0.239 nan 8.310 nan 0.000 0.525 38 K N 2.162 122.586 120.400 0.040 0.000 2.219 38 K HA 0.420 4.740 4.320 -0.000 0.000 0.258 38 K C 1.634 178.251 176.600 0.028 0.000 1.008 38 K CA 0.081 56.391 56.287 0.037 0.000 0.928 38 K CB 0.757 33.285 32.500 0.047 0.000 0.983 38 K HN 0.775 nan 8.250 nan 0.000 0.484 39 S N -0.428 115.286 115.700 0.024 0.000 2.691 39 S HA 0.153 4.623 4.470 -0.000 0.000 0.241 39 S C 1.275 175.886 174.600 0.019 0.000 1.077 39 S CA 0.655 58.866 58.200 0.018 0.000 0.900 39 S CB 0.015 63.221 63.200 0.010 0.000 0.805 39 S HN 0.827 nan 8.310 nan 0.000 0.529 40 G N 0.868 109.682 108.800 0.022 0.000 2.175 40 G HA2 0.166 4.126 3.960 -0.000 0.000 0.244 40 G HA3 0.166 4.126 3.960 -0.000 0.000 0.244 40 G C 1.268 176.178 174.900 0.017 0.000 0.982 40 G CA 0.461 45.575 45.100 0.024 0.000 0.641 40 G HN 1.934 nan 8.290 nan 0.000 0.527 41 G N -1.445 107.361 108.800 0.011 0.000 2.132 41 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.234 41 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.234 41 G C 0.304 175.204 174.900 -0.000 0.000 0.989 41 G CA 1.014 46.114 45.100 0.002 0.000 0.676 41 G HN 0.958 nan 8.290 nan 0.000 0.522 42 R N -0.003 120.499 120.500 0.004 0.000 2.549 42 R HA 0.689 5.029 4.340 -0.000 0.000 0.267 42 R C 0.709 177.009 176.300 -0.000 0.000 1.045 42 R CA -0.291 55.811 56.100 0.004 0.000 1.115 42 R CB 0.492 30.797 30.300 0.007 0.000 1.121 42 R HN 0.437 nan 8.270 nan 0.000 0.543 43 N N -0.856 117.844 118.700 -0.000 0.000 2.776 43 N HA 0.158 4.898 4.740 -0.000 0.000 0.319 43 N C 0.209 175.719 175.510 -0.000 0.000 1.316 43 N CA -0.798 52.249 53.050 -0.004 0.000 0.890 43 N CB 0.708 39.191 38.487 -0.007 0.000 1.165 43 N HN 0.370 nan 8.380 nan 0.000 0.596 44 N N 0.636 119.334 118.700 -0.002 0.000 2.244 44 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 44 N C 0.587 176.098 175.510 0.002 0.000 1.016 44 N CA 0.998 54.048 53.050 0.000 0.000 0.866 44 N CB -0.573 37.913 38.487 -0.001 0.000 0.980 44 N HN 0.500 nan 8.380 nan 0.000 0.430 45 N N 0.376 119.077 118.700 0.001 0.000 2.459 45 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 45 N C 1.037 176.551 175.510 0.005 0.000 1.046 45 N CA 0.972 54.024 53.050 0.003 0.000 0.904 45 N CB 0.283 38.773 38.487 0.003 0.000 0.964 45 N HN 0.311 nan 8.380 nan 0.000 0.444 46 G N 1.127 109.931 108.800 0.005 0.000 2.141 46 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.231 46 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.231 46 G C 0.026 174.931 174.900 0.009 0.000 0.984 46 G CA -0.280 44.824 45.100 0.007 0.000 0.660 46 G HN 0.273 nan 8.290 nan 0.000 0.525 47 R N -0.103 120.402 120.500 0.008 0.000 2.349 47 R HA 0.647 4.987 4.340 -0.000 0.000 0.299 47 R C 0.989 177.296 176.300 0.011 0.000 1.027 47 R CA -0.711 55.397 56.100 0.012 0.000 0.958 47 R CB 0.512 30.822 30.300 0.016 0.000 1.047 47 R HN 0.285 nan 8.270 nan 0.000 0.468 48 I N 3.407 123.986 120.570 0.015 0.000 2.578 48 I HA -0.079 4.091 4.170 -0.000 0.000 0.286 48 I C 1.519 177.645 176.117 0.014 0.000 1.126 48 I CA 0.348 61.654 61.300 0.010 0.000 1.380 48 I CB 0.760 38.765 38.000 0.009 0.000 1.408 48 I HN 0.851 nan 8.210 nan 0.000 0.532 49 T N 0.502 115.056 114.554 -0.001 0.000 2.901 49 T HA -0.001 4.349 4.350 -0.000 0.000 0.252 49 T C 0.922 175.608 174.700 -0.023 0.000 1.035 49 T CA 0.453 62.544 62.100 -0.014 0.000 1.142 49 T CB 0.086 68.936 68.868 -0.029 0.000 0.869 49 T HN 0.472 nan 8.240 nan 0.000 0.442 50 T N 2.868 117.404 114.554 -0.030 0.000 2.842 50 T HA 0.497 4.847 4.350 -0.000 0.000 0.308 50 T C -0.026 174.622 174.700 -0.086 0.000 1.041 50 T CA -0.693 61.378 62.100 -0.048 0.000 0.964 50 T CB 1.199 70.046 68.868 -0.035 0.000 0.972 50 T HN 0.296 nan 8.240 nan 0.000 0.460 51 R N 1.576 121.968 120.500 -0.180 0.000 3.016 51 R HA 0.114 4.454 4.340 -0.000 0.000 0.285 51 R C -0.095 175.972 176.300 -0.388 0.000 1.041 51 R CA -0.165 55.706 56.100 -0.382 0.000 1.196 51 R CB -0.153 29.695 30.300 -0.753 0.000 1.160 51 R HN 0.823 nan 8.270 nan 0.000 0.530 52 H N -0.800 118.293 119.070 0.039 0.000 2.630 52 H HA -0.165 4.391 4.556 -0.000 0.000 0.301 52 H C -0.570 174.774 175.328 0.026 0.000 0.887 52 H CA 0.505 56.569 56.048 0.027 0.000 0.977 52 H CB -1.206 28.572 29.762 0.025 0.000 1.596 52 H HN 0.512 nan 8.280 nan 0.000 0.320 53 I N 1.208 121.839 120.570 0.102 0.000 2.775 53 I HA 0.440 4.610 4.170 -0.000 0.000 0.273 53 I C -0.164 175.985 176.117 0.053 0.000 1.552 53 I CA 0.498 61.839 61.300 0.069 0.000 1.187 53 I CB 0.268 38.295 38.000 0.046 0.000 1.565 53 I HN 0.688 nan 8.210 nan 0.000 0.413 54 G N 3.599 112.433 108.800 0.057 0.000 2.604 54 G HA2 0.577 4.537 3.960 -0.000 0.000 0.242 54 G HA3 0.577 4.537 3.960 -0.000 0.000 0.242 54 G C 0.528 175.464 174.900 0.061 0.000 1.208 54 G CA 0.119 45.250 45.100 0.052 0.000 0.912 54 G HN 1.392 nan 8.290 nan 0.000 0.502 55 G N 0.002 108.836 108.800 0.057 0.000 2.684 55 G HA2 0.289 4.249 3.960 -0.000 0.000 0.358 55 G HA3 0.289 4.249 3.960 -0.000 0.000 0.358 55 G C 1.932 176.885 174.900 0.089 0.000 1.164 55 G CA 2.561 47.701 45.100 0.068 0.000 0.935 55 G HN 2.829 nan 8.290 nan 0.000 0.574 56 G N -1.600 107.272 108.800 0.120 0.000 2.806 56 G HA2 0.062 4.022 3.960 -0.000 0.000 0.236 56 G HA3 0.062 4.022 3.960 -0.000 0.000 0.236 56 G C 0.192 175.197 174.900 0.175 0.000 1.387 56 G CA 1.094 46.291 45.100 0.161 0.000 0.884 56 G HN 1.720 nan 8.290 nan 0.000 0.560 57 H N 0.083 119.218 119.070 0.109 0.000 3.507 57 H HA 0.512 5.068 4.556 -0.000 0.000 0.166 57 H C 1.799 177.163 175.328 0.061 0.000 1.583 57 H CA 0.720 56.815 56.048 0.077 0.000 1.663 57 H CB 0.838 30.640 29.762 0.066 0.000 0.934 57 H HN 0.431 nan 8.280 nan 0.000 0.872 58 K N -0.094 120.592 120.400 0.477 0.000 2.141 58 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 58 K C -0.380 176.267 176.600 0.079 0.000 1.045 58 K CA 0.604 57.012 56.287 0.201 0.000 0.971 58 K CB 0.047 32.630 32.500 0.138 0.000 0.795 58 K HN 0.569 nan 8.250 nan 0.000 0.459 59 Q N -0.162 119.637 119.800 -0.001 0.000 2.398 59 Q HA -0.191 4.149 4.340 -0.000 0.000 0.355 59 Q C -1.293 174.739 176.000 0.052 0.000 1.334 59 Q CA 0.361 56.177 55.803 0.022 0.000 0.993 59 Q CB -1.448 27.319 28.738 0.047 0.000 1.112 59 Q HN 0.409 nan 8.270 nan 0.000 0.305 60 A N 3.270 126.122 122.820 0.054 0.000 2.310 60 A HA 0.358 4.678 4.320 -0.000 0.000 0.300 60 A C -0.582 177.098 177.584 0.160 0.000 1.269 60 A CA -0.386 51.706 52.037 0.093 0.000 0.909 60 A CB 0.282 19.320 19.000 0.064 0.000 1.144 60 A HN 0.456 nan 8.150 nan 0.000 0.540 61 Y N 2.993 123.306 120.300 0.021 0.000 2.610 61 Y HA 0.214 4.764 4.550 -0.000 0.000 0.332 61 Y C 0.936 176.860 175.900 0.040 0.000 1.201 61 Y CA -0.070 58.044 58.100 0.024 0.000 1.465 61 Y CB 0.360 38.839 38.460 0.033 0.000 1.283 61 Y HN 0.860 nan 8.280 nan 0.000 0.563 62 R N 3.053 123.553 120.500 0.000 0.000 1.177 62 R HA 0.324 4.664 4.340 -0.000 0.000 0.084 62 R C 0.560 176.605 176.300 -0.425 0.000 1.117 62 R CA 0.246 56.281 56.100 -0.108 0.000 2.033 62 R CB -0.090 30.182 30.300 -0.047 0.000 0.945 62 R HN 0.640 nan 8.270 nan 0.000 0.717 63 I N -2.009 118.463 120.570 -0.162 0.000 4.317 63 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 63 I C 1.108 177.140 176.117 -0.142 0.000 1.164 63 I CA 0.585 61.767 61.300 -0.196 0.000 1.312 63 I CB -0.155 37.837 38.000 -0.013 0.000 1.569 63 I HN 0.296 nan 8.210 nan 0.000 0.450 64 V N 1.107 121.012 119.914 -0.015 0.000 0.651 64 V HA -0.398 3.722 4.120 -0.000 0.000 0.092 64 V C 0.265 176.176 176.094 -0.304 0.000 1.306 64 V CA 2.129 64.292 62.300 -0.228 0.000 3.223 64 V CB -1.584 29.914 31.823 -0.542 0.000 0.459 64 V HN 0.855 nan 8.190 nan 0.000 0.455 65 D N -0.904 119.185 120.400 -0.520 0.000 4.280 65 D HA -0.102 4.538 4.640 -0.000 0.000 0.225 65 D C -0.433 175.630 176.300 -0.396 0.000 1.273 65 D CA 1.018 54.832 54.000 -0.310 0.000 0.948 65 D CB -1.479 39.257 40.800 -0.106 0.000 0.545 65 D HN 0.563 nan 8.370 nan 0.000 0.247 66 F N 2.551 122.520 119.950 0.031 0.000 2.714 66 F HA 0.296 4.823 4.527 0.000 0.000 0.294 66 F C 2.269 178.071 175.800 0.004 0.000 1.120 66 F CA -0.145 57.859 58.000 0.007 0.000 1.398 66 F CB -0.171 38.826 39.000 -0.005 0.000 1.120 66 F HN 0.171 nan 8.300 nan 0.000 0.589 67 K N 0.460 120.970 120.400 0.183 0.000 2.057 67 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 67 K C 0.444 177.085 176.600 0.068 0.000 1.049 67 K CA 0.587 56.937 56.287 0.105 0.000 0.931 67 K CB -0.201 32.344 32.500 0.075 0.000 0.714 67 K HN -0.136 nan 8.250 nan 0.000 0.440 68 R N 1.549 122.082 120.500 0.054 0.000 3.059 68 R HA -0.196 4.144 4.340 -0.000 0.000 0.251 68 R C -0.530 175.798 176.300 0.047 0.000 0.886 68 R CA 0.209 56.342 56.100 0.055 0.000 0.634 68 R CB -1.666 28.673 30.300 0.066 0.000 1.282 68 R HN 0.397 nan 8.270 nan 0.000 0.487 69 N N 1.254 119.964 118.700 0.018 0.000 1.971 69 N HA -0.004 4.736 4.740 -0.000 0.000 0.231 69 N C 0.388 175.893 175.510 -0.008 0.000 1.062 69 N CA -0.101 52.950 53.050 0.002 0.000 1.093 69 N CB -0.151 38.325 38.487 -0.018 0.000 1.429 69 N HN 0.252 nan 8.380 nan 0.000 0.556 70 K N 1.375 121.731 120.400 -0.073 0.000 3.491 70 K HA -0.190 4.130 4.320 -0.000 0.000 0.271 70 K C -1.133 175.462 176.600 -0.007 0.000 0.852 70 K CA 0.284 56.489 56.287 -0.137 0.000 0.651 70 K CB -0.965 31.274 32.500 -0.434 0.000 1.568 70 K HN 0.294 nan 8.250 nan 0.000 0.452 71 D N -0.398 120.011 120.400 0.015 0.000 2.360 71 D HA 0.254 4.894 4.640 -0.000 0.000 0.242 71 D C 1.383 177.711 176.300 0.047 0.000 1.184 71 D CA 1.194 55.222 54.000 0.046 0.000 0.930 71 D CB 0.557 41.373 40.800 0.026 0.000 1.161 71 D HN 0.396 nan 8.370 nan 0.000 0.447 72 G N 0.119 108.950 108.800 0.052 0.000 2.186 72 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.266 72 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.266 72 G C 0.043 174.980 174.900 0.061 0.000 0.982 72 G CA 0.074 45.200 45.100 0.043 0.000 0.670 72 G HN 0.348 nan 8.290 nan 0.000 0.533 73 I N 1.701 122.338 120.570 0.113 0.000 2.410 73 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 73 I C -1.951 174.290 176.117 0.207 0.000 1.009 73 I CA -3.147 58.255 61.300 0.170 0.000 1.111 73 I CB 1.428 39.552 38.000 0.207 0.000 1.262 73 I HN -0.107 nan 8.210 nan 0.000 0.443 74 P HA 0.500 nan 4.420 nan 0.000 0.274 74 P C -0.920 176.289 177.300 -0.151 0.000 1.246 74 P CA -0.277 62.802 63.100 -0.036 0.000 0.795 74 P CB 2.019 33.703 31.700 -0.026 0.000 1.006 75 A N 0.511 123.157 122.820 -0.291 0.000 2.594 75 A HA 0.542 4.862 4.320 -0.000 0.000 0.296 75 A C -0.956 176.473 177.584 -0.259 0.000 1.061 75 A CA -0.627 51.177 52.037 -0.389 0.000 0.689 75 A CB 1.314 19.732 19.000 -0.971 0.000 1.280 75 A HN 0.324 nan 8.150 nan 0.000 0.406 76 V N 0.903 120.704 119.914 -0.189 0.000 2.334 76 V HA 0.641 4.761 4.120 -0.000 0.000 0.281 76 V C 0.489 176.504 176.094 -0.132 0.000 1.016 76 V CA -0.580 61.639 62.300 -0.135 0.000 0.832 76 V CB 0.539 32.305 31.823 -0.094 0.000 0.999 76 V HN 1.644 nan 8.190 nan 0.000 0.439 77 V N 1.944 121.788 119.914 -0.116 0.000 2.536 77 V HA 0.067 4.187 4.120 -0.000 0.000 0.287 77 V C 1.304 177.346 176.094 -0.086 0.000 0.979 77 V CA 0.469 62.713 62.300 -0.093 0.000 1.161 77 V CB -0.883 30.904 31.823 -0.060 0.000 0.915 77 V HN 0.982 nan 8.190 nan 0.000 0.467 78 E N 4.612 124.747 120.200 -0.110 0.000 2.106 78 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 78 E C 0.988 177.529 176.600 -0.099 0.000 0.984 78 E CA 1.659 57.988 56.400 -0.119 0.000 0.806 78 E CB 0.191 29.785 29.700 -0.177 0.000 0.750 78 E HN 0.993 nan 8.360 nan 0.000 0.458 79 R N -1.232 119.220 120.500 -0.080 0.000 2.752 79 R HA 0.413 4.753 4.340 -0.000 0.000 0.277 79 R C -1.569 174.733 176.300 0.003 0.000 1.024 79 R CA -0.731 55.339 56.100 -0.050 0.000 0.866 79 R CB 0.574 30.797 30.300 -0.128 0.000 1.278 79 R HN -0.114 nan 8.270 nan 0.000 0.473 80 L N 1.813 123.060 121.223 0.040 0.000 2.324 80 L HA 0.450 4.790 4.340 -0.000 0.000 0.274 80 L C -0.223 176.712 176.870 0.108 0.000 1.012 80 L CA -0.548 54.330 54.840 0.063 0.000 0.859 80 L CB 1.659 43.752 42.059 0.057 0.000 1.224 80 L HN 0.643 nan 8.230 nan 0.000 0.429 81 E N 1.412 121.674 120.200 0.104 0.000 2.330 81 E HA 0.265 4.615 4.350 -0.000 0.000 0.256 81 E C -1.444 175.234 176.600 0.130 0.000 1.146 81 E CA -0.635 55.853 56.400 0.146 0.000 0.945 81 E CB 1.877 31.653 29.700 0.126 0.000 1.182 81 E HN 0.330 nan 8.360 nan 0.000 0.480 82 Y N 0.541 120.852 120.300 0.018 0.000 2.420 82 Y HA 0.262 4.812 4.550 0.000 0.000 0.334 82 Y C -1.001 174.879 175.900 -0.033 0.000 1.094 82 Y CA -0.650 57.449 58.100 -0.002 0.000 1.126 82 Y CB 1.511 39.979 38.460 0.014 0.000 1.217 82 Y HN 0.285 nan 8.280 nan 0.000 0.462 83 D N 6.484 126.463 120.400 -0.702 0.000 2.549 83 D HA 0.340 4.980 4.640 -0.000 0.000 0.251 83 D C -2.409 173.524 176.300 -0.611 0.000 1.153 83 D CA -2.328 51.384 54.000 -0.479 0.000 0.861 83 D CB 2.584 43.204 40.800 -0.300 0.000 1.207 83 D HN 0.351 nan 8.370 nan 0.000 0.543 84 P HA 0.106 nan 4.420 nan 0.000 0.236 84 P C 0.190 177.446 177.300 -0.074 0.000 1.177 84 P CA 0.472 63.513 63.100 -0.099 0.000 0.773 84 P CB 0.440 32.175 31.700 0.057 0.000 0.878 85 N N -0.619 118.029 118.700 -0.087 0.000 2.373 85 N HA 0.024 4.764 4.740 -0.000 0.000 0.181 85 N C 0.697 176.151 175.510 -0.093 0.000 1.082 85 N CA 0.152 53.153 53.050 -0.083 0.000 0.885 85 N CB 0.088 38.525 38.487 -0.083 0.000 0.977 85 N HN 0.224 nan 8.380 nan 0.000 0.462 86 R N -1.382 119.045 120.500 -0.122 0.000 2.795 86 R HA 0.463 4.803 4.340 -0.000 0.000 0.268 86 R C 0.165 176.349 176.300 -0.193 0.000 1.041 86 R CA -0.511 55.518 56.100 -0.117 0.000 0.927 86 R CB 0.689 30.951 30.300 -0.063 0.000 1.235 86 R HN -0.024 nan 8.270 nan 0.000 0.463 87 S N 0.086 115.658 115.700 -0.213 0.000 2.406 87 S HA 0.113 4.583 4.470 -0.000 0.000 0.224 87 S C 1.263 175.683 174.600 -0.300 0.000 1.030 87 S CA 0.233 58.197 58.200 -0.394 0.000 0.958 87 S CB -0.232 62.638 63.200 -0.550 0.000 0.811 87 S HN 0.771 nan 8.310 nan 0.000 0.489 88 A N 1.968 124.687 122.820 -0.167 0.000 2.364 88 A HA 0.354 4.674 4.320 -0.000 0.000 0.258 88 A C 0.151 177.670 177.584 -0.108 0.000 1.131 88 A CA -0.286 51.701 52.037 -0.083 0.000 0.800 88 A CB -0.239 18.757 19.000 -0.006 0.000 1.086 88 A HN 0.619 nan 8.150 nan 0.000 0.508 89 N N 0.328 118.998 118.700 -0.051 0.000 2.558 89 N HA 0.268 5.008 4.740 -0.000 0.000 0.242 89 N C -0.712 174.763 175.510 -0.058 0.000 0.979 89 N CA -0.659 52.359 53.050 -0.054 0.000 0.931 89 N CB 0.638 39.136 38.487 0.018 0.000 1.122 89 N HN 0.496 nan 8.380 nan 0.000 0.508 90 I N 2.386 122.875 120.570 -0.135 0.000 2.948 90 I HA -0.077 4.093 4.170 -0.000 0.000 0.303 90 I C 0.492 176.551 176.117 -0.095 0.000 1.224 90 I CA 0.740 61.919 61.300 -0.201 0.000 1.442 90 I CB 0.199 37.920 38.000 -0.466 0.000 1.328 90 I HN 0.509 nan 8.210 nan 0.000 0.578 91 A N 7.205 130.015 122.820 -0.015 0.000 2.398 91 A HA 0.540 4.860 4.320 -0.000 0.000 0.301 91 A C -0.483 177.234 177.584 0.222 0.000 1.041 91 A CA -0.586 51.500 52.037 0.083 0.000 0.711 91 A CB 1.321 20.349 19.000 0.046 0.000 1.240 91 A HN 0.561 nan 8.150 nan 0.000 0.420 92 L N 2.523 123.867 121.223 0.202 0.000 2.420 92 L HA 0.488 4.828 4.340 -0.000 0.000 0.198 92 L C 1.245 178.100 176.870 -0.025 0.000 1.165 92 L CA 1.527 56.413 54.840 0.077 0.000 0.863 92 L CB 0.912 42.912 42.059 -0.099 0.000 1.371 92 L HN 1.018 nan 8.230 nan 0.000 0.536 93 V N -1.057 118.783 119.914 -0.123 0.000 4.121 93 V HA 0.233 4.353 4.120 -0.000 0.000 0.162 93 V C -0.452 175.535 176.094 -0.178 0.000 1.393 93 V CA 0.299 62.512 62.300 -0.145 0.000 1.131 93 V CB -0.148 31.607 31.823 -0.113 0.000 1.170 93 V HN 0.898 nan 8.190 nan 0.000 0.598 94 L N 1.601 122.755 121.223 -0.115 0.000 3.181 94 L HA -0.186 4.154 4.340 -0.000 0.000 0.603 94 L C -0.795 176.056 176.870 -0.032 0.000 1.006 94 L CA 0.602 55.400 54.840 -0.070 0.000 1.280 94 L CB -0.898 41.078 42.059 -0.138 0.000 1.439 94 L HN 0.503 nan 8.230 nan 0.000 0.722 95 Y N 4.272 124.524 120.300 -0.079 0.000 2.330 95 Y HA 0.309 4.859 4.550 0.000 0.000 0.387 95 Y C 1.689 177.560 175.900 -0.048 0.000 1.365 95 Y CA -0.097 57.971 58.100 -0.054 0.000 1.828 95 Y CB 0.209 38.643 38.460 -0.044 0.000 1.696 95 Y HN 0.431 nan 8.280 nan 0.000 0.616 96 K N -0.176 120.316 120.400 0.154 0.000 2.356 96 K HA -0.035 4.285 4.320 -0.000 0.000 0.195 96 K C 0.666 177.303 176.600 0.060 0.000 1.037 96 K CA 0.658 56.986 56.287 0.067 0.000 1.014 96 K CB -0.091 32.437 32.500 0.046 0.000 0.815 96 K HN 0.553 nan 8.250 nan 0.000 0.507 97 D N 0.608 121.058 120.400 0.082 0.000 2.338 97 D HA -0.008 4.632 4.640 -0.000 0.000 0.239 97 D C 1.098 177.407 176.300 0.016 0.000 1.095 97 D CA 0.713 54.730 54.000 0.029 0.000 0.888 97 D CB 0.106 40.901 40.800 -0.008 0.000 0.899 97 D HN 0.392 nan 8.370 nan 0.000 0.525 98 G N 0.577 109.396 108.800 0.032 0.000 2.320 98 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.242 98 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.242 98 G C 0.481 175.392 174.900 0.018 0.000 1.033 98 G CA 0.373 45.484 45.100 0.017 0.000 0.620 98 G HN 0.492 nan 8.290 nan 0.000 0.517 99 E N 1.084 121.291 120.200 0.012 0.000 2.392 99 E HA 0.505 4.855 4.350 -0.000 0.000 0.256 99 E C 0.612 177.239 176.600 0.045 0.000 1.145 99 E CA -0.335 56.063 56.400 -0.003 0.000 0.929 99 E CB 0.205 29.851 29.700 -0.090 0.000 0.998 99 E HN 0.574 nan 8.360 nan 0.000 0.442 100 R N 2.323 122.833 120.500 0.017 0.000 2.659 100 R HA 0.378 4.718 4.340 -0.000 0.000 0.290 100 R C -0.702 175.551 176.300 -0.077 0.000 1.253 100 R CA -0.677 55.404 56.100 -0.033 0.000 1.010 100 R CB 0.909 31.066 30.300 -0.238 0.000 1.236 100 R HN 0.404 nan 8.270 nan 0.000 0.413 101 R N 1.271 121.765 120.500 -0.011 0.000 2.751 101 R HA 0.502 4.842 4.340 -0.000 0.000 0.217 101 R C -0.551 175.670 176.300 -0.130 0.000 1.436 101 R CA -0.626 55.438 56.100 -0.061 0.000 1.006 101 R CB 0.417 30.732 30.300 0.026 0.000 2.065 101 R HN 0.338 nan 8.270 nan 0.000 0.525 102 Y N -0.647 119.645 120.300 -0.014 0.000 2.650 102 Y HA 0.627 5.177 4.550 -0.000 0.000 0.331 102 Y C -0.112 175.742 175.900 -0.077 0.000 1.082 102 Y CA -1.073 56.996 58.100 -0.051 0.000 1.171 102 Y CB 1.488 39.904 38.460 -0.073 0.000 1.326 102 Y HN 0.257 nan 8.280 nan 0.000 0.513 103 I N 0.748 121.402 120.570 0.140 0.000 2.842 103 I HA 0.052 4.222 4.170 -0.000 0.000 0.297 103 I C -0.276 175.833 176.117 -0.013 0.000 1.380 103 I CA -0.713 60.599 61.300 0.019 0.000 1.018 103 I CB 2.390 40.415 38.000 0.042 0.000 1.311 103 I HN 0.396 nan 8.210 nan 0.000 0.439 104 L N 4.322 125.534 121.223 -0.018 0.000 2.079 104 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 104 L C 0.989 177.899 176.870 0.067 0.000 1.081 104 L CA 2.003 56.857 54.840 0.023 0.000 0.752 104 L CB -0.684 41.414 42.059 0.065 0.000 0.896 104 L HN 0.871 nan 8.230 nan 0.000 0.433 105 A N -1.509 121.371 122.820 0.101 0.000 1.836 105 A HA -0.056 4.264 4.320 -0.000 0.000 0.291 105 A C -2.149 175.496 177.584 0.101 0.000 1.178 105 A CA -0.037 52.050 52.037 0.083 0.000 0.617 105 A CB -2.007 17.020 19.000 0.044 0.000 1.606 105 A HN 0.212 nan 8.150 nan 0.000 0.267 106 P HA 0.278 nan 4.420 nan 0.000 0.307 106 P C 1.155 178.425 177.300 -0.049 0.000 1.306 106 P CA -0.202 62.864 63.100 -0.056 0.000 0.742 106 P CB 0.627 32.229 31.700 -0.163 0.000 1.349 107 K N 0.223 120.568 120.400 -0.091 0.000 2.006 107 K HA -0.091 4.229 4.320 -0.000 0.000 0.231 107 K C 1.207 177.789 176.600 -0.028 0.000 0.989 107 K CA 2.066 58.322 56.287 -0.051 0.000 1.076 107 K CB -1.544 30.913 32.500 -0.071 0.000 0.715 107 K HN 0.670 nan 8.250 nan 0.000 0.490 108 G N 0.006 108.786 108.800 -0.034 0.000 2.403 108 G HA2 0.445 4.405 3.960 -0.000 0.000 0.259 108 G HA3 0.445 4.405 3.960 -0.000 0.000 0.259 108 G C -0.081 174.808 174.900 -0.018 0.000 1.244 108 G CA 0.190 45.277 45.100 -0.022 0.000 0.849 108 G HN 0.637 nan 8.290 nan 0.000 0.532 109 L N -0.005 121.211 121.223 -0.011 0.000 3.814 109 L HA 0.358 4.698 4.340 -0.000 0.000 0.397 109 L C 0.169 177.034 176.870 -0.008 0.000 1.269 109 L CA -0.839 53.995 54.840 -0.010 0.000 1.213 109 L CB -0.722 41.336 42.059 -0.003 0.000 1.369 109 L HN 0.519 nan 8.230 nan 0.000 0.581 110 K N 2.998 123.394 120.400 -0.007 0.000 2.401 110 K HA 0.187 4.507 4.320 -0.000 0.000 0.267 110 K C 0.937 177.531 176.600 -0.010 0.000 1.140 110 K CA 0.899 57.184 56.287 -0.004 0.000 1.199 110 K CB 0.483 32.980 32.500 -0.005 0.000 0.822 110 K HN 0.517 nan 8.250 nan 0.000 0.488 111 A N 4.261 127.077 122.820 -0.006 0.000 2.589 111 A HA 0.154 4.474 4.320 -0.000 0.000 0.259 111 A C 1.169 178.739 177.584 -0.023 0.000 1.000 111 A CA 1.025 53.053 52.037 -0.015 0.000 0.847 111 A CB -0.816 18.180 19.000 -0.007 0.000 0.885 111 A HN 1.302 nan 8.150 nan 0.000 0.508 112 G N 2.405 111.184 108.800 -0.036 0.000 2.157 112 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.114 112 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.114 112 G C -0.562 174.313 174.900 -0.041 0.000 1.041 112 G CA 0.054 45.131 45.100 -0.039 0.000 0.714 112 G HN 0.796 nan 8.290 nan 0.000 0.492 113 D N 0.296 120.667 120.400 -0.047 0.000 2.384 113 D HA 0.605 5.245 4.640 -0.000 0.000 0.250 113 D C 0.331 176.590 176.300 -0.068 0.000 1.029 113 D CA -0.219 53.752 54.000 -0.049 0.000 0.990 113 D CB 0.851 41.627 40.800 -0.040 0.000 1.175 113 D HN 0.234 nan 8.370 nan 0.000 0.532 114 Q N 0.358 120.118 119.800 -0.066 0.000 2.274 114 Q HA 0.676 5.016 4.340 -0.000 0.000 0.260 114 Q C -0.464 175.485 176.000 -0.085 0.000 0.974 114 Q CA -0.753 54.999 55.803 -0.085 0.000 0.876 114 Q CB 2.590 31.288 28.738 -0.067 0.000 1.297 114 Q HN 0.480 nan 8.270 nan 0.000 0.446 115 I N -1.416 119.082 120.570 -0.121 0.000 2.610 115 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 115 I C -0.972 175.079 176.117 -0.110 0.000 1.163 115 I CA -0.807 60.433 61.300 -0.099 0.000 1.044 115 I CB 2.090 40.033 38.000 -0.096 0.000 1.251 115 I HN 0.540 nan 8.210 nan 0.000 0.424 116 Q N 3.420 123.194 119.800 -0.044 0.000 2.934 116 Q HA 0.840 5.180 4.340 -0.000 0.000 0.219 116 Q C -1.041 174.979 176.000 0.034 0.000 1.024 116 Q CA -0.701 55.102 55.803 -0.001 0.000 0.928 116 Q CB 2.067 30.810 28.738 0.008 0.000 1.594 116 Q HN 0.948 nan 8.270 nan 0.000 0.485 117 S N -1.427 114.307 115.700 0.056 0.000 2.579 117 S HA 0.743 5.213 4.470 -0.000 0.000 0.290 117 S C -0.652 173.975 174.600 0.046 0.000 1.123 117 S CA -0.376 57.858 58.200 0.056 0.000 0.894 117 S CB 1.158 64.407 63.200 0.082 0.000 1.095 117 S HN 1.130 nan 8.310 nan 0.000 0.450 118 G N 0.524 109.343 108.800 0.032 0.000 2.368 118 G HA2 0.359 4.319 3.960 -0.000 0.000 0.302 118 G HA3 0.359 4.319 3.960 -0.000 0.000 0.302 118 G C 0.073 174.981 174.900 0.015 0.000 1.329 118 G CA -0.132 44.981 45.100 0.022 0.000 0.935 118 G HN 1.371 nan 8.290 nan 0.000 0.590 119 V N 0.888 120.808 119.914 0.010 0.000 2.252 119 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 119 V C 2.791 178.889 176.094 0.007 0.000 1.056 119 V CA 3.249 65.552 62.300 0.006 0.000 1.022 119 V CB -0.818 31.007 31.823 0.003 0.000 0.641 119 V HN 0.903 nan 8.190 nan 0.000 0.445 120 D N 0.573 120.978 120.400 0.008 0.000 2.110 120 D HA 0.081 4.721 4.640 -0.000 0.000 0.202 120 D C 1.520 177.825 176.300 0.008 0.000 0.975 120 D CA 1.182 55.186 54.000 0.007 0.000 0.839 120 D CB -0.801 40.003 40.800 0.006 0.000 0.996 120 D HN 0.580 nan 8.370 nan 0.000 0.464 121 A N 1.149 123.976 122.820 0.012 0.000 5.476 121 A HA 0.091 4.411 4.320 -0.000 0.000 0.327 121 A C 0.868 178.456 177.584 0.007 0.000 1.778 121 A CA 2.721 54.766 52.037 0.013 0.000 0.721 121 A CB -1.536 17.473 19.000 0.016 0.000 1.388 121 A HN 1.630 nan 8.150 nan 0.000 0.397 122 A N -2.834 119.989 122.820 0.006 0.000 2.503 122 A HA 0.560 4.880 4.320 -0.000 0.000 0.275 122 A C -0.135 177.449 177.584 0.000 0.000 1.339 122 A CA 0.415 52.452 52.037 0.001 0.000 0.984 122 A CB -0.505 18.493 19.000 -0.003 0.000 1.382 122 A HN 2.499 nan 8.150 nan 0.000 0.609 123 I N 1.606 122.177 120.570 0.002 0.000 3.549 123 I HA 0.030 4.200 4.170 -0.000 0.000 0.333 123 I C 0.207 176.322 176.117 -0.003 0.000 1.232 123 I CA 1.872 63.172 61.300 0.001 0.000 1.557 123 I CB -0.457 37.542 38.000 -0.001 0.000 1.338 123 I HN 0.656 nan 8.210 nan 0.000 0.456 124 K N 8.211 128.610 120.400 -0.002 0.000 2.639 124 K HA 0.443 4.763 4.320 -0.000 0.000 0.279 124 K C -3.127 173.470 176.600 -0.005 0.000 0.976 124 K CA -1.304 54.978 56.287 -0.008 0.000 0.861 124 K CB 2.108 34.602 32.500 -0.010 0.000 1.436 124 K HN 0.244 nan 8.250 nan 0.000 0.400 125 P HA 0.085 nan 4.420 nan 0.000 0.262 125 P C 0.077 177.376 177.300 -0.002 0.000 1.199 125 P CA 1.107 64.195 63.100 -0.020 0.000 0.763 125 P CB 0.215 31.890 31.700 -0.042 0.000 0.790 126 G N 2.189 111.008 108.800 0.031 0.000 2.638 126 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.269 126 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.269 126 G C -0.576 174.344 174.900 0.033 0.000 1.141 126 G CA -0.667 44.463 45.100 0.049 0.000 1.081 126 G HN 0.652 nan 8.290 nan 0.000 0.527 127 N N -0.114 118.617 118.700 0.051 0.000 2.752 127 N HA 0.339 5.079 4.740 -0.000 0.000 0.268 127 N C -0.036 175.504 175.510 0.050 0.000 1.190 127 N CA -0.093 52.980 53.050 0.037 0.000 0.897 127 N CB 1.074 39.573 38.487 0.020 0.000 1.515 127 N HN 0.309 nan 8.380 nan 0.000 0.567 128 T N 1.998 116.585 114.554 0.055 0.000 2.908 128 T HA 0.317 4.667 4.350 -0.000 0.000 0.301 128 T C 0.256 174.980 174.700 0.041 0.000 1.019 128 T CA 0.202 62.334 62.100 0.053 0.000 1.152 128 T CB 0.343 69.246 68.868 0.058 0.000 0.966 128 T HN 0.370 nan 8.240 nan 0.000 0.540 129 L N 4.676 125.920 121.223 0.034 0.000 2.705 129 L HA 0.331 4.671 4.340 -0.000 0.000 0.260 129 L C -2.545 174.333 176.870 0.014 0.000 0.921 129 L CA -2.138 52.715 54.840 0.023 0.000 0.948 129 L CB 2.844 44.916 42.059 0.022 0.000 1.427 129 L HN 0.416 nan 8.230 nan 0.000 0.432 130 P HA 0.108 nan 4.420 nan 0.000 0.270 130 P C 0.721 178.015 177.300 -0.010 0.000 1.242 130 P CA -0.220 62.876 63.100 -0.008 0.000 0.768 130 P CB 0.986 32.679 31.700 -0.013 0.000 0.820 131 M N 2.476 122.067 119.600 -0.014 0.000 2.252 131 M HA -0.255 4.225 4.480 -0.000 0.000 0.257 131 M C 2.083 178.374 176.300 -0.014 0.000 1.077 131 M CA 1.875 57.168 55.300 -0.012 0.000 1.066 131 M CB -0.606 31.982 32.600 -0.020 0.000 1.380 131 M HN 0.271 nan 8.290 nan 0.000 0.412 132 R N 0.844 121.331 120.500 -0.022 0.000 2.249 132 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 132 R C 1.131 177.426 176.300 -0.008 0.000 1.121 132 R CA 1.607 57.696 56.100 -0.019 0.000 0.997 132 R CB -0.232 30.054 30.300 -0.024 0.000 0.867 132 R HN 0.472 nan 8.270 nan 0.000 0.465 133 N N -0.350 118.347 118.700 -0.005 0.000 2.557 133 N HA 0.054 4.794 4.740 -0.000 0.000 0.217 133 N C 0.425 175.935 175.510 0.001 0.000 1.062 133 N CA 0.410 53.459 53.050 -0.001 0.000 0.863 133 N CB -0.263 38.224 38.487 0.000 0.000 1.390 133 N HN 0.261 nan 8.380 nan 0.000 0.445 134 I N 2.000 122.572 120.570 0.003 0.000 2.872 134 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 134 I C -2.119 174.001 176.117 0.004 0.000 1.216 134 I CA -1.088 60.216 61.300 0.006 0.000 1.424 134 I CB 0.067 38.073 38.000 0.010 0.000 1.351 134 I HN -0.070 nan 8.210 nan 0.000 0.592 135 P HA 0.094 nan 4.420 nan 0.000 0.287 135 P C -0.739 176.564 177.300 0.005 0.000 1.282 135 P CA -0.178 62.923 63.100 0.003 0.000 0.804 135 P CB 0.196 31.896 31.700 0.001 0.000 1.323 136 V N -2.661 117.256 119.914 0.005 0.000 3.204 136 V HA 0.570 4.690 4.120 -0.000 0.000 0.316 136 V C 1.265 177.362 176.094 0.006 0.000 1.160 136 V CA -0.030 62.275 62.300 0.007 0.000 1.044 136 V CB 0.410 32.238 31.823 0.009 0.000 1.136 136 V HN 0.862 nan 8.190 nan 0.000 0.455 137 G N 1.275 110.080 108.800 0.009 0.000 2.280 137 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.282 137 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.282 137 G C 0.396 175.295 174.900 -0.002 0.000 1.000 137 G CA 0.815 45.919 45.100 0.007 0.000 0.751 137 G HN 0.683 nan 8.290 nan 0.000 0.515 138 S N -0.576 115.124 115.700 0.001 0.000 2.617 138 S HA 0.453 4.923 4.470 -0.000 0.000 0.269 138 S C 1.938 176.532 174.600 -0.009 0.000 1.292 138 S CA 0.230 58.425 58.200 -0.009 0.000 1.010 138 S CB 1.267 64.466 63.200 -0.001 0.000 0.944 138 S HN 0.720 nan 8.310 nan 0.000 0.536 139 T N -0.213 114.316 114.554 -0.043 0.000 2.867 139 T HA 0.001 4.351 4.350 -0.000 0.000 0.268 139 T C 1.063 175.778 174.700 0.026 0.000 1.057 139 T CA 0.770 62.827 62.100 -0.072 0.000 1.136 139 T CB -0.782 67.979 68.868 -0.177 0.000 0.874 139 T HN 0.584 nan 8.240 nan 0.000 0.466 140 V N 0.622 120.559 119.914 0.039 0.000 0.691 140 V HA -0.225 3.895 4.120 -0.000 0.000 0.092 140 V C 0.500 176.704 176.094 0.183 0.000 0.767 140 V CA 1.234 63.592 62.300 0.096 0.000 3.097 140 V CB -1.434 30.449 31.823 0.100 0.000 0.181 140 V HN 1.066 nan 8.190 nan 0.000 0.061 141 H N -0.703 118.412 119.070 0.075 0.000 3.634 141 H HA 0.200 4.756 4.556 0.000 0.000 0.302 141 H C 0.069 175.444 175.328 0.079 0.000 1.531 141 H CA -0.172 55.931 56.048 0.091 0.000 1.232 141 H CB 0.341 30.148 29.762 0.074 0.000 1.754 141 H HN 0.989 nan 8.280 nan 0.000 0.874 142 N N 2.059 120.643 118.700 -0.193 0.000 2.360 142 N HA 0.030 4.770 4.740 -0.000 0.000 0.292 142 N C -0.964 174.525 175.510 -0.035 0.000 1.330 142 N CA 0.248 53.194 53.050 -0.174 0.000 1.009 142 N CB -0.034 38.280 38.487 -0.288 0.000 1.419 142 N HN 0.352 nan 8.380 nan 0.000 0.487 143 V N 2.352 122.266 119.914 0.001 0.000 2.834 143 V HA 0.141 4.261 4.120 -0.000 0.000 0.301 143 V C 0.728 176.812 176.094 -0.017 0.000 1.066 143 V CA -0.569 61.733 62.300 0.003 0.000 1.052 143 V CB 1.166 32.995 31.823 0.010 0.000 1.021 143 V HN 0.682 nan 8.190 nan 0.000 0.480 144 E N 3.285 123.473 120.200 -0.020 0.000 2.109 144 E HA 0.245 4.595 4.350 -0.000 0.000 0.278 144 E C 0.685 177.258 176.600 -0.045 0.000 0.954 144 E CA -0.672 55.711 56.400 -0.028 0.000 0.779 144 E CB 0.960 30.650 29.700 -0.017 0.000 1.093 144 E HN 0.588 nan 8.360 nan 0.000 0.401 145 M N 2.696 122.271 119.600 -0.042 0.000 2.800 145 M HA -0.192 4.288 4.480 -0.000 0.000 0.271 145 M C 0.845 177.107 176.300 -0.064 0.000 1.059 145 M CA 2.023 57.300 55.300 -0.039 0.000 1.071 145 M CB -0.945 31.647 32.600 -0.012 0.000 1.227 145 M HN 0.447 nan 8.290 nan 0.000 0.505 146 K N -0.604 119.771 120.400 -0.041 0.000 2.155 146 K HA 0.084 4.404 4.320 -0.000 0.000 0.237 146 K C -1.365 175.195 176.600 -0.067 0.000 1.040 146 K CA -1.287 54.969 56.287 -0.051 0.000 0.912 146 K CB -0.114 32.380 32.500 -0.011 0.000 1.137 146 K HN 0.069 nan 8.250 nan 0.000 0.498 147 P HA -0.167 nan 4.420 nan 0.000 0.215 147 P C 0.541 177.819 177.300 -0.038 0.000 1.157 147 P CA 1.743 64.802 63.100 -0.067 0.000 0.874 147 P CB 0.165 31.828 31.700 -0.061 0.000 0.790 148 G N -1.216 107.571 108.800 -0.021 0.000 4.683 148 G HA2 0.158 4.118 3.960 -0.000 0.000 0.273 148 G HA3 0.158 4.118 3.960 -0.000 0.000 0.273 148 G C 0.905 175.807 174.900 0.004 0.000 1.065 148 G CA -0.211 44.886 45.100 -0.006 0.000 0.837 148 G HN 0.158 nan 8.290 nan 0.000 0.526 149 K N 0.290 120.690 120.400 -0.001 0.000 1.968 149 K HA 0.260 4.580 4.320 -0.000 0.000 0.215 149 K C 1.469 178.080 176.600 0.019 0.000 1.040 149 K CA 1.766 58.056 56.287 0.005 0.000 0.959 149 K CB -0.061 32.436 32.500 -0.006 0.000 0.740 149 K HN 0.327 nan 8.250 nan 0.000 0.443 150 G N -1.168 107.641 108.800 0.015 0.000 4.990 150 G HA2 0.240 4.200 3.960 -0.000 0.000 0.221 150 G HA3 0.240 4.200 3.960 -0.000 0.000 0.221 150 G C -0.287 174.635 174.900 0.037 0.000 0.986 150 G CA -0.132 45.001 45.100 0.055 0.000 1.002 150 G HN 0.654 nan 8.290 nan 0.000 0.531 151 G N 0.213 109.019 108.800 0.011 0.000 2.345 151 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.205 151 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.205 151 G C 0.338 175.168 174.900 -0.117 0.000 0.534 151 G CA 0.585 45.679 45.100 -0.010 0.000 0.968 151 G HN 0.789 nan 8.290 nan 0.000 0.330 152 Q N 0.540 120.267 119.800 -0.122 0.000 2.159 152 Q HA 0.442 4.781 4.340 -0.000 0.000 0.217 152 Q C 0.810 176.743 176.000 -0.111 0.000 0.818 152 Q CA -0.092 55.607 55.803 -0.174 0.000 1.008 152 Q CB 1.140 29.789 28.738 -0.149 0.000 1.148 152 Q HN 0.614 nan 8.270 nan 0.000 0.491 153 L N 0.686 121.867 121.223 -0.070 0.000 2.329 153 L HA 0.700 5.040 4.340 -0.000 0.000 0.279 153 L C -0.099 176.760 176.870 -0.019 0.000 1.014 153 L CA -1.112 53.706 54.840 -0.037 0.000 0.814 153 L CB 1.624 43.674 42.059 -0.015 0.000 1.257 153 L HN 0.215 nan 8.230 nan 0.000 0.424 154 A N 2.868 125.684 122.820 -0.007 0.000 2.416 154 A HA -0.220 4.100 4.320 -0.000 0.000 0.293 154 A C 1.033 178.637 177.584 0.033 0.000 1.452 154 A CA 1.105 53.159 52.037 0.028 0.000 0.738 154 A CB -1.103 17.953 19.000 0.093 0.000 1.123 154 A HN 0.952 nan 8.150 nan 0.000 0.389 155 R N 0.540 121.040 120.500 0.000 0.000 2.103 155 R HA 0.180 4.520 4.340 -0.000 0.000 0.212 155 R C 1.657 177.983 176.300 0.044 0.000 1.107 155 R CA 0.933 57.041 56.100 0.015 0.000 1.025 155 R CB -0.056 30.233 30.300 -0.020 0.000 0.929 155 R HN 0.812 nan 8.270 nan 0.000 0.456 156 S N 0.286 115.993 115.700 0.010 0.000 2.572 156 S HA 0.184 4.654 4.470 -0.000 0.000 0.262 156 S C 0.242 174.853 174.600 0.018 0.000 1.375 156 S CA -0.193 58.003 58.200 -0.008 0.000 0.996 156 S CB 0.358 63.546 63.200 -0.020 0.000 0.892 156 S HN 0.350 nan 8.310 nan 0.000 0.562 157 A N 1.558 124.365 122.820 -0.023 0.000 2.448 157 A HA 0.504 4.824 4.320 -0.000 0.000 0.239 157 A C 1.694 179.313 177.584 0.059 0.000 1.080 157 A CA 0.282 52.328 52.037 0.016 0.000 0.779 157 A CB -1.203 17.774 19.000 -0.039 0.000 1.026 157 A HN 2.190 nan 8.150 nan 0.000 0.499 158 G N 0.197 109.052 108.800 0.092 0.000 2.284 158 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.268 158 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.268 158 G C 0.822 175.762 174.900 0.066 0.000 0.980 158 G CA 1.915 47.082 45.100 0.111 0.000 0.631 158 G HN 2.201 nan 8.290 nan 0.000 0.548 159 T N -1.016 113.552 114.554 0.023 0.000 2.802 159 T HA 0.559 4.909 4.350 -0.000 0.000 0.305 159 T C -0.184 174.550 174.700 0.056 0.000 1.053 159 T CA 0.804 62.851 62.100 -0.088 0.000 1.058 159 T CB 1.447 70.311 68.868 -0.007 0.000 0.988 159 T HN 1.953 nan 8.240 nan 0.000 0.539 160 Y N -2.150 118.202 120.300 0.086 0.000 2.755 160 Y HA 0.515 5.065 4.550 -0.000 0.000 0.368 160 Y C -1.121 174.816 175.900 0.062 0.000 1.177 160 Y CA -1.646 56.507 58.100 0.088 0.000 1.290 160 Y CB -0.267 38.216 38.460 0.039 0.000 1.415 160 Y HN 0.526 nan 8.280 nan 0.000 0.501 161 V N 0.836 120.938 119.914 0.315 0.000 5.444 161 V HA 0.636 4.756 4.120 -0.000 0.000 0.274 161 V C -0.557 175.674 176.094 0.228 0.000 1.471 161 V CA -0.401 62.023 62.300 0.207 0.000 0.701 161 V CB 1.293 33.188 31.823 0.120 0.000 1.362 161 V HN 0.826 nan 8.190 nan 0.000 0.406 162 Q N 0.429 120.307 119.800 0.129 0.000 3.115 162 Q HA 0.162 4.502 4.340 -0.000 0.000 0.195 162 Q C -1.794 174.241 176.000 0.058 0.000 0.832 162 Q CA -0.403 55.453 55.803 0.089 0.000 1.287 162 Q CB 0.657 29.456 28.738 0.101 0.000 1.605 162 Q HN 0.600 nan 8.270 nan 0.000 0.620 163 I N 4.227 124.823 120.570 0.043 0.000 2.907 163 I HA -0.088 4.082 4.170 -0.000 0.000 0.285 163 I C 1.276 177.410 176.117 0.028 0.000 1.189 163 I CA 0.618 61.937 61.300 0.031 0.000 1.376 163 I CB -0.030 37.983 38.000 0.022 0.000 1.420 163 I HN 0.485 nan 8.210 nan 0.000 0.544 164 V N 5.854 125.787 119.914 0.031 0.000 2.992 164 V HA 0.284 4.404 4.120 -0.000 0.000 0.250 164 V C 0.894 177.003 176.094 0.025 0.000 1.090 164 V CA 1.237 63.554 62.300 0.029 0.000 1.101 164 V CB -0.033 31.809 31.823 0.032 0.000 0.743 164 V HN 0.957 nan 8.190 nan 0.000 0.468 165 A N 0.586 123.421 122.820 0.025 0.000 2.489 165 A HA 0.729 5.049 4.320 -0.000 0.000 0.293 165 A C -1.094 176.507 177.584 0.028 0.000 1.004 165 A CA -0.822 51.230 52.037 0.024 0.000 0.626 165 A CB 1.019 20.034 19.000 0.025 0.000 1.345 165 A HN 0.337 nan 8.150 nan 0.000 0.447 166 R N 0.917 121.434 120.500 0.028 0.000 2.510 166 R HA 0.658 4.998 4.340 -0.000 0.000 0.294 166 R C -2.142 174.182 176.300 0.040 0.000 1.056 166 R CA -0.632 55.489 56.100 0.035 0.000 0.918 166 R CB 1.603 31.917 30.300 0.023 0.000 1.187 166 R HN 0.395 nan 8.270 nan 0.000 0.437 167 D N 3.042 123.476 120.400 0.057 0.000 2.477 167 D HA 0.401 5.041 4.640 -0.000 0.000 0.239 167 D C 0.938 177.278 176.300 0.066 0.000 1.102 167 D CA 0.804 54.833 54.000 0.049 0.000 0.901 167 D CB 1.515 42.337 40.800 0.037 0.000 1.026 167 D HN 0.887 nan 8.370 nan 0.000 0.515 168 G N 2.189 111.022 108.800 0.055 0.000 2.779 168 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.284 168 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.284 168 G C 0.942 175.889 174.900 0.079 0.000 1.326 168 G CA 0.166 45.303 45.100 0.062 0.000 0.983 168 G HN 0.720 nan 8.290 nan 0.000 0.555 169 A N -0.897 122.005 122.820 0.138 0.000 2.390 169 A HA 0.705 5.025 4.320 -0.000 0.000 0.232 169 A C 0.333 177.983 177.584 0.109 0.000 1.233 169 A CA 0.678 52.788 52.037 0.122 0.000 0.907 169 A CB 0.215 19.302 19.000 0.145 0.000 0.967 169 A HN 0.749 nan 8.150 nan 0.000 0.512 170 Y N -1.581 118.698 120.300 -0.034 0.000 2.509 170 Y HA 0.568 5.118 4.550 0.000 0.000 0.341 170 Y C -0.185 175.689 175.900 -0.043 0.000 1.038 170 Y CA -1.214 56.853 58.100 -0.056 0.000 1.089 170 Y CB 2.055 40.477 38.460 -0.063 0.000 1.241 170 Y HN -0.146 nan 8.280 nan 0.000 0.468 171 V N 1.718 121.657 119.914 0.043 0.000 2.444 171 V HA 0.286 4.406 4.120 -0.000 0.000 0.294 171 V C -0.270 175.846 176.094 0.037 0.000 1.022 171 V CA -0.909 61.406 62.300 0.025 0.000 0.850 171 V CB 1.802 33.614 31.823 -0.020 0.000 0.992 171 V HN 0.794 nan 8.190 nan 0.000 0.426 172 T N 7.406 121.989 114.554 0.047 0.000 2.891 172 T HA 0.483 4.833 4.350 -0.000 0.000 0.315 172 T C -0.364 174.357 174.700 0.037 0.000 1.054 172 T CA -0.542 61.586 62.100 0.047 0.000 0.958 172 T CB -0.484 68.413 68.868 0.049 0.000 1.008 172 T HN 0.477 nan 8.240 nan 0.000 0.521 173 L N 2.455 123.698 121.223 0.033 0.000 2.331 173 L HA 0.718 5.058 4.340 -0.000 0.000 0.268 173 L C 0.019 176.915 176.870 0.043 0.000 1.015 173 L CA -1.351 53.511 54.840 0.037 0.000 0.807 173 L CB 0.925 43.004 42.059 0.034 0.000 1.293 173 L HN 0.566 nan 8.230 nan 0.000 0.451 174 R N 1.169 121.699 120.500 0.051 0.000 2.288 174 R HA 0.582 4.922 4.340 -0.000 0.000 0.326 174 R C -0.433 175.900 176.300 0.054 0.000 0.959 174 R CA -0.576 55.555 56.100 0.051 0.000 0.834 174 R CB 0.928 31.261 30.300 0.055 0.000 1.157 174 R HN 0.738 nan 8.270 nan 0.000 0.470 175 L N 2.518 123.763 121.223 0.038 0.000 2.394 175 L HA 0.109 4.449 4.340 -0.000 0.000 0.229 175 L C 1.959 178.829 176.870 0.000 0.000 1.225 175 L CA -0.312 54.541 54.840 0.022 0.000 0.829 175 L CB 0.175 42.242 42.059 0.013 0.000 1.195 175 L HN 0.553 nan 8.230 nan 0.000 0.548 176 R N 0.246 120.720 120.500 -0.044 0.000 2.153 176 R HA -0.058 4.282 4.340 -0.000 0.000 0.218 176 R C 1.909 178.173 176.300 -0.060 0.000 1.072 176 R CA 1.245 57.282 56.100 -0.105 0.000 0.990 176 R CB -0.321 29.874 30.300 -0.174 0.000 0.889 176 R HN 0.787 nan 8.270 nan 0.000 0.452 177 S N -0.628 115.053 115.700 -0.031 0.000 2.851 177 S HA 0.074 4.544 4.470 -0.000 0.000 0.227 177 S C 1.174 175.773 174.600 -0.002 0.000 0.958 177 S CA 0.509 58.700 58.200 -0.015 0.000 0.990 177 S CB -0.230 62.966 63.200 -0.008 0.000 0.790 177 S HN 0.454 nan 8.310 nan 0.000 0.509 178 G N 0.781 109.582 108.800 0.002 0.000 2.180 178 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.263 178 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.263 178 G C -0.149 174.763 174.900 0.020 0.000 0.989 178 G CA 0.585 45.694 45.100 0.015 0.000 0.692 178 G HN 0.778 nan 8.290 nan 0.000 0.526 179 E N -0.563 119.649 120.200 0.019 0.000 2.313 179 E HA 0.569 4.919 4.350 -0.000 0.000 0.272 179 E C 0.061 176.680 176.600 0.033 0.000 1.038 179 E CA -0.926 55.489 56.400 0.025 0.000 0.863 179 E CB 0.347 30.062 29.700 0.024 0.000 1.060 179 E HN 0.063 nan 8.360 nan 0.000 0.402 180 M N 4.311 123.933 119.600 0.037 0.000 2.111 180 M HA 0.263 4.743 4.480 -0.000 0.000 0.351 180 M C -0.532 175.800 176.300 0.054 0.000 1.214 180 M CA -0.180 55.146 55.300 0.042 0.000 1.120 180 M CB 0.495 33.118 32.600 0.039 0.000 1.443 180 M HN 0.314 nan 8.290 nan 0.000 0.429 181 R N 2.578 123.111 120.500 0.054 0.000 2.758 181 R HA 0.636 4.976 4.340 -0.000 0.000 0.265 181 R C -0.756 175.581 176.300 0.061 0.000 1.016 181 R CA -0.572 55.569 56.100 0.068 0.000 1.040 181 R CB 1.575 31.909 30.300 0.056 0.000 1.152 181 R HN 0.544 nan 8.270 nan 0.000 0.503 182 K N 0.651 121.092 120.400 0.067 0.000 2.397 182 K HA 0.427 4.747 4.320 -0.000 0.000 0.253 182 K C -1.090 175.466 176.600 -0.073 0.000 0.932 182 K CA -0.614 55.705 56.287 0.053 0.000 0.795 182 K CB 2.639 35.218 32.500 0.131 0.000 1.159 182 K HN 0.197 nan 8.250 nan 0.000 0.424 183 V N 1.814 121.660 119.914 -0.114 0.000 3.204 183 V HA 0.204 4.324 4.120 -0.000 0.000 0.316 183 V C 0.325 176.080 176.094 -0.566 0.000 1.160 183 V CA -0.374 61.751 62.300 -0.291 0.000 1.044 183 V CB 1.984 33.697 31.823 -0.183 0.000 1.136 183 V HN 0.825 nan 8.190 nan 0.000 0.455 184 E N 1.466 121.271 120.200 -0.658 0.000 2.494 184 E HA 0.209 4.559 4.350 -0.000 0.000 0.193 184 E C 1.305 177.610 176.600 -0.491 0.000 1.074 184 E CA 0.733 56.609 56.400 -0.874 0.000 0.867 184 E CB 0.253 29.607 29.700 -0.578 0.000 0.924 184 E HN 0.890 nan 8.360 nan 0.000 0.502 185 A N 1.679 124.312 122.820 -0.311 0.000 1.691 185 A HA -0.302 4.018 4.320 -0.000 0.000 0.227 185 A C 0.991 178.502 177.584 -0.122 0.000 0.423 185 A CA 1.929 53.868 52.037 -0.163 0.000 1.102 185 A CB -1.630 17.296 19.000 -0.124 0.000 1.455 185 A HN 0.427 nan 8.150 nan 0.000 0.714 186 D N 0.606 120.924 120.400 -0.136 0.000 2.644 186 D HA 0.261 4.901 4.640 -0.000 0.000 0.252 186 D C -0.180 176.070 176.300 -0.083 0.000 1.254 186 D CA 1.013 54.959 54.000 -0.090 0.000 0.884 186 D CB -0.796 39.954 40.800 -0.084 0.000 1.034 186 D HN 0.592 nan 8.370 nan 0.000 0.473 187 C N 1.039 120.289 119.300 -0.085 0.000 2.379 187 C HA 0.376 4.836 4.460 -0.000 0.000 0.323 187 C C 0.926 175.895 174.990 -0.035 0.000 1.262 187 C CA -1.359 57.619 59.018 -0.066 0.000 1.581 187 C CB 1.194 28.880 27.740 -0.090 0.000 2.221 187 C HN 0.279 nan 8.230 nan 0.000 0.497 188 R N 1.818 122.308 120.500 -0.016 0.000 2.905 188 R HA 0.437 4.777 4.340 -0.000 0.000 0.273 188 R C 0.706 177.011 176.300 0.008 0.000 1.033 188 R CA 0.397 56.499 56.100 0.003 0.000 1.182 188 R CB 0.139 30.448 30.300 0.017 0.000 1.097 188 R HN 0.930 nan 8.270 nan 0.000 0.504 189 A N -0.461 122.374 122.820 0.025 0.000 2.018 189 A HA 0.079 4.399 4.320 -0.000 0.000 0.165 189 A C 0.028 177.653 177.584 0.068 0.000 1.969 189 A CA 0.369 52.428 52.037 0.037 0.000 1.528 189 A CB -0.380 18.641 19.000 0.036 0.000 1.630 189 A HN 1.073 nan 8.150 nan 0.000 0.325 190 T N -1.231 113.366 114.554 0.071 0.000 0.541 190 T HA -0.076 4.274 4.350 -0.000 0.000 0.774 190 T C -0.275 174.508 174.700 0.139 0.000 0.992 190 T CA 0.949 63.110 62.100 0.102 0.000 4.077 190 T CB -1.520 67.424 68.868 0.127 0.000 2.303 190 T HN 1.131 nan 8.240 nan 0.000 0.398 191 L N 2.857 124.143 121.223 0.105 0.000 2.365 191 L HA 0.807 5.147 4.340 -0.000 0.000 0.267 191 L C 1.414 178.300 176.870 0.027 0.000 1.033 191 L CA 0.135 55.017 54.840 0.069 0.000 0.802 191 L CB 1.141 43.215 42.059 0.025 0.000 1.267 191 L HN 1.879 nan 8.230 nan 0.000 0.457 192 G N 0.496 109.264 108.800 -0.054 0.000 3.190 192 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 192 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 192 G C -0.710 173.960 174.900 -0.383 0.000 1.033 192 G CA -0.826 44.177 45.100 -0.163 0.000 0.797 192 G HN 0.623 nan 8.290 nan 0.000 0.567 193 E N 1.572 121.603 120.200 -0.283 0.000 2.392 193 E HA 0.370 4.720 4.350 -0.000 0.000 0.264 193 E C 1.148 177.524 176.600 -0.374 0.000 1.024 193 E CA -0.465 55.803 56.400 -0.220 0.000 0.903 193 E CB 1.794 31.480 29.700 -0.022 0.000 0.963 193 E HN 1.073 nan 8.360 nan 0.000 0.432 194 V N 3.093 122.822 119.914 -0.308 0.000 2.928 194 V HA 0.053 4.173 4.120 -0.000 0.000 0.307 194 V C 0.993 177.103 176.094 0.027 0.000 1.105 194 V CA 0.985 63.295 62.300 0.017 0.000 1.223 194 V CB 0.574 32.621 31.823 0.374 0.000 0.930 194 V HN 0.808 nan 8.190 nan 0.000 0.499 195 G N 3.868 112.696 108.800 0.047 0.000 2.529 195 G HA2 0.242 4.202 3.960 -0.000 0.000 0.277 195 G HA3 0.242 4.202 3.960 -0.000 0.000 0.277 195 G C 0.546 175.481 174.900 0.059 0.000 1.383 195 G CA 0.553 45.677 45.100 0.041 0.000 1.050 195 G HN 1.373 nan 8.290 nan 0.000 0.526 196 N N -2.228 116.509 118.700 0.062 0.000 3.788 196 N HA -0.332 4.408 4.740 -0.000 0.000 0.214 196 N C 1.832 177.401 175.510 0.099 0.000 0.294 196 N CA 4.292 57.393 53.050 0.084 0.000 2.466 196 N CB -1.406 37.128 38.487 0.078 0.000 1.407 196 N HN 2.077 nan 8.380 nan 0.000 0.362 197 A N -1.115 121.773 122.820 0.114 0.000 1.691 197 A HA -0.411 3.909 4.320 -0.000 0.000 0.227 197 A C 1.333 178.993 177.584 0.127 0.000 0.423 197 A CA 3.273 55.382 52.037 0.119 0.000 1.102 197 A CB -2.544 16.517 19.000 0.102 0.000 1.455 197 A HN 1.000 nan 8.150 nan 0.000 0.714 198 E N -0.285 119.981 120.200 0.110 0.000 2.463 198 E HA -0.150 4.200 4.350 -0.000 0.000 0.201 198 E C 1.371 178.032 176.600 0.102 0.000 1.045 198 E CA 1.244 57.697 56.400 0.089 0.000 0.872 198 E CB -0.554 29.190 29.700 0.073 0.000 0.797 198 E HN 0.997 nan 8.360 nan 0.000 0.538 199 H N 2.931 122.032 119.070 0.052 0.000 2.390 199 H HA -0.161 4.395 4.556 -0.000 0.000 0.298 199 H C 1.945 177.302 175.328 0.049 0.000 1.106 199 H CA 2.152 58.233 56.048 0.056 0.000 1.297 199 H CB -0.278 29.515 29.762 0.052 0.000 1.375 199 H HN 0.393 nan 8.280 nan 0.000 0.509 200 M N -0.437 119.127 119.600 -0.059 0.000 2.804 200 M HA 0.027 4.507 4.480 -0.000 0.000 0.208 200 M C -0.060 176.184 176.300 -0.093 0.000 1.109 200 M CA 0.745 55.980 55.300 -0.109 0.000 1.029 200 M CB 0.227 32.831 32.600 0.007 0.000 1.806 200 M HN 0.196 nan 8.290 nan 0.000 0.491 201 L N -0.001 121.157 121.223 -0.108 0.000 2.749 201 L HA 0.353 4.693 4.340 -0.000 0.000 0.242 201 L C 0.664 177.499 176.870 -0.059 0.000 1.103 201 L CA 0.310 55.118 54.840 -0.053 0.000 0.906 201 L CB -0.238 41.813 42.059 -0.012 0.000 1.228 201 L HN 0.439 nan 8.230 nan 0.000 0.517 202 R N 0.123 120.555 120.500 -0.114 0.000 2.549 202 R HA -0.059 4.281 4.340 -0.000 0.000 0.336 202 R C 1.269 177.546 176.300 -0.038 0.000 0.891 202 R CA -0.028 56.032 56.100 -0.068 0.000 1.102 202 R CB 0.814 31.048 30.300 -0.110 0.000 0.899 202 R HN -0.096 nan 8.270 nan 0.000 0.407 203 V N 4.931 124.845 119.914 0.000 0.000 2.878 203 V HA -0.085 4.035 4.120 -0.000 0.000 0.250 203 V C 1.494 177.593 176.094 0.008 0.000 1.075 203 V CA 1.490 63.797 62.300 0.011 0.000 1.096 203 V CB -0.470 31.376 31.823 0.039 0.000 0.724 203 V HN 0.971 nan 8.190 nan 0.000 0.467 204 L N -1.232 120.003 121.223 0.020 0.000 3.461 204 L HA -0.337 4.003 4.340 -0.000 0.000 0.094 204 L C 1.603 178.470 176.870 -0.006 0.000 4.424 204 L CA 1.374 56.219 54.840 0.007 0.000 0.523 204 L CB -2.209 39.830 42.059 -0.033 0.000 3.542 204 L HN 0.600 nan 8.230 nan 0.000 0.792 205 G N 0.335 109.120 108.800 -0.024 0.000 2.728 205 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.269 205 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.269 205 G C -0.026 174.813 174.900 -0.101 0.000 1.334 205 G CA 0.767 45.845 45.100 -0.036 0.000 0.974 205 G HN 0.849 nan 8.290 nan 0.000 0.550 206 K N 1.336 121.678 120.400 -0.097 0.000 2.508 206 K HA 0.490 4.810 4.320 -0.000 0.000 0.273 206 K C 1.587 178.058 176.600 -0.216 0.000 0.964 206 K CA 0.730 56.933 56.287 -0.141 0.000 0.948 206 K CB 0.425 32.852 32.500 -0.121 0.000 0.917 206 K HN 1.372 nan 8.250 nan 0.000 0.512 207 A N 2.480 125.175 122.820 -0.209 0.000 1.930 207 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 207 A C 2.320 179.681 177.584 -0.372 0.000 1.175 207 A CA 1.726 53.626 52.037 -0.229 0.000 0.627 207 A CB -1.397 17.505 19.000 -0.164 0.000 0.815 207 A HN 0.981 nan 8.150 nan 0.000 0.443 208 G N 0.134 108.648 108.800 -0.476 0.000 2.599 208 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 208 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 208 G C 1.817 175.770 174.900 -1.578 0.000 1.193 208 G CA 2.312 46.893 45.100 -0.865 0.000 0.778 208 G HN 0.950 nan 8.290 nan 0.000 0.589 209 A N 1.354 123.239 122.820 -1.558 0.000 1.870 209 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 209 A C 2.927 180.070 177.584 -0.734 0.000 1.286 209 A CA 3.589 54.910 52.037 -1.193 0.000 0.682 209 A CB -1.380 17.424 19.000 -0.328 0.000 0.844 209 A HN 1.344 nan 8.150 nan 0.000 0.460 210 A N -1.570 121.018 122.820 -0.386 0.000 1.927 210 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 210 A C 2.233 179.713 177.584 -0.173 0.000 1.185 210 A CA 2.129 54.051 52.037 -0.191 0.000 0.639 210 A CB -0.526 18.388 19.000 -0.144 0.000 0.820 210 A HN 0.463 nan 8.150 nan 0.000 0.451 211 R N -0.656 119.679 120.500 -0.274 0.000 2.075 211 R HA -0.173 4.167 4.340 -0.000 0.000 0.230 211 R C 1.817 178.115 176.300 -0.003 0.000 1.140 211 R CA 1.617 57.633 56.100 -0.141 0.000 0.928 211 R CB -1.422 28.783 30.300 -0.158 0.000 0.834 211 R HN 0.948 nan 8.270 nan 0.000 0.429 212 W N 0.692 122.003 121.300 0.019 0.000 3.223 212 W HA 0.159 4.819 4.660 -0.000 0.000 0.249 212 W C 0.873 177.426 176.519 0.057 0.000 1.331 212 W CA -0.434 56.922 57.345 0.019 0.000 1.522 212 W CB -0.681 28.780 29.460 0.000 0.000 1.098 212 W HN -0.031 nan 8.180 nan 0.000 0.729 213 R N 0.516 121.188 120.500 0.287 0.000 2.437 213 R HA 0.272 4.612 4.340 -0.000 0.000 0.257 213 R C 1.274 177.671 176.300 0.161 0.000 0.927 213 R CA 0.481 56.737 56.100 0.260 0.000 1.078 213 R CB -0.004 30.402 30.300 0.176 0.000 1.161 213 R HN 0.231 nan 8.270 nan 0.000 0.529 214 G N 0.922 109.803 108.800 0.135 0.000 2.248 214 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.252 214 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.252 214 G C -0.537 174.407 174.900 0.073 0.000 1.085 214 G CA 0.071 45.231 45.100 0.099 0.000 0.845 214 G HN 0.133 nan 8.290 nan 0.000 0.494 215 V N 1.514 121.459 119.914 0.052 0.000 2.439 215 V HA 0.430 4.550 4.120 -0.000 0.000 0.277 215 V C 0.539 176.646 176.094 0.023 0.000 1.008 215 V CA -1.394 60.930 62.300 0.040 0.000 0.846 215 V CB 1.198 33.031 31.823 0.017 0.000 1.031 215 V HN 0.418 nan 8.190 nan 0.000 0.441 216 R N 4.419 124.951 120.500 0.053 0.000 2.679 216 R HA 0.375 4.715 4.340 -0.000 0.000 0.269 216 R C -2.179 174.129 176.300 0.014 0.000 1.076 216 R CA -1.542 54.584 56.100 0.044 0.000 1.160 216 R CB 0.373 30.721 30.300 0.080 0.000 1.054 216 R HN 0.403 nan 8.270 nan 0.000 0.507 217 P HA 0.075 nan 4.420 nan 0.000 0.272 217 P C -0.645 176.593 177.300 -0.103 0.000 1.240 217 P CA -0.093 62.969 63.100 -0.063 0.000 0.791 217 P CB 0.518 32.189 31.700 -0.048 0.000 0.978 218 T N 0.749 115.178 114.554 -0.208 0.000 2.786 218 T HA 0.303 4.653 4.350 -0.000 0.000 0.283 218 T C -0.157 174.459 174.700 -0.141 0.000 0.992 218 T CA -0.456 61.439 62.100 -0.341 0.000 0.954 218 T CB 0.783 69.288 68.868 -0.606 0.000 0.934 218 T HN 0.084 nan 8.240 nan 0.000 0.440 219 V N 5.179 125.066 119.914 -0.045 0.000 2.385 219 V HA 0.328 4.448 4.120 -0.000 0.000 0.269 219 V C 0.776 176.834 176.094 -0.061 0.000 1.043 219 V CA -0.919 61.358 62.300 -0.039 0.000 0.906 219 V CB 0.233 32.049 31.823 -0.012 0.000 0.995 219 V HN 0.734 nan 8.190 nan 0.000 0.467 220 R N 2.947 123.394 120.500 -0.089 0.000 2.863 220 R HA 0.298 4.638 4.340 -0.000 0.000 0.273 220 R C 1.622 177.779 176.300 -0.238 0.000 1.057 220 R CA 0.608 56.633 56.100 -0.125 0.000 1.191 220 R CB 0.122 30.370 30.300 -0.086 0.000 1.104 220 R HN 0.795 nan 8.270 nan 0.000 0.519 221 G N -0.847 107.711 108.800 -0.403 0.000 2.425 221 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.213 221 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.213 221 G C 1.136 175.826 174.900 -0.350 0.000 1.201 221 G CA 0.789 45.444 45.100 -0.742 0.000 0.799 221 G HN 0.580 nan 8.290 nan 0.000 0.534 222 T N 0.953 115.350 114.554 -0.262 0.000 3.320 222 T HA 0.278 4.628 4.350 -0.000 0.000 0.262 222 T C 1.760 176.358 174.700 -0.170 0.000 1.187 222 T CA 1.315 63.250 62.100 -0.275 0.000 1.038 222 T CB -0.406 68.242 68.868 -0.367 0.000 0.939 222 T HN 0.308 nan 8.240 nan 0.000 0.550 223 A N 0.294 123.025 122.820 -0.148 0.000 2.324 223 A HA 0.519 4.839 4.320 -0.000 0.000 0.220 223 A C 0.754 178.287 177.584 -0.086 0.000 1.209 223 A CA -0.332 51.645 52.037 -0.101 0.000 0.918 223 A CB 0.164 19.111 19.000 -0.087 0.000 0.959 223 A HN 0.657 nan 8.150 nan 0.000 0.507 224 M N -1.177 118.364 119.600 -0.098 0.000 2.777 224 M HA 0.509 4.989 4.480 -0.000 0.000 0.307 224 M C -0.719 175.549 176.300 -0.053 0.000 1.228 224 M CA -0.876 54.385 55.300 -0.065 0.000 0.871 224 M CB 0.566 33.133 32.600 -0.055 0.000 1.721 224 M HN -0.011 nan 8.290 nan 0.000 0.487 225 N N 0.628 119.307 118.700 -0.035 0.000 2.424 225 N HA 0.258 4.998 4.740 -0.000 0.000 0.257 225 N C -2.094 173.405 175.510 -0.018 0.000 1.250 225 N CA -0.945 52.088 53.050 -0.029 0.000 0.946 225 N CB 0.454 38.926 38.487 -0.025 0.000 1.175 225 N HN 0.408 nan 8.380 nan 0.000 0.477 226 P HA -0.234 nan 4.420 nan 0.000 0.215 226 P C 1.356 178.644 177.300 -0.020 0.000 1.163 226 P CA 1.255 64.350 63.100 -0.009 0.000 0.894 226 P CB -0.004 31.690 31.700 -0.010 0.000 0.791 227 V N -2.342 117.557 119.914 -0.025 0.000 2.794 227 V HA -0.209 3.911 4.120 -0.000 0.000 0.260 227 V C 1.321 177.385 176.094 -0.051 0.000 1.103 227 V CA 2.330 64.609 62.300 -0.035 0.000 1.125 227 V CB -1.193 30.613 31.823 -0.028 0.000 0.702 227 V HN 0.040 nan 8.190 nan 0.000 0.494 228 D N -1.469 118.907 120.400 -0.041 0.000 2.380 228 D HA 0.186 4.826 4.640 -0.000 0.000 0.212 228 D C 0.524 176.795 176.300 -0.048 0.000 1.021 228 D CA 0.716 54.686 54.000 -0.049 0.000 0.884 228 D CB 0.307 41.091 40.800 -0.026 0.000 1.001 228 D HN 0.674 nan 8.370 nan 0.000 0.506 229 H N -1.036 117.948 119.070 -0.143 0.000 3.085 229 H HA 0.159 4.715 4.556 -0.000 0.000 0.356 229 H C -2.261 172.990 175.328 -0.127 0.000 1.178 229 H CA -1.158 54.780 56.048 -0.183 0.000 1.214 229 H CB 2.454 32.105 29.762 -0.186 0.000 1.881 229 H HN -0.351 nan 8.280 nan 0.000 0.538 230 P HA -0.130 nan 4.420 nan 0.000 0.217 230 P C 0.326 177.804 177.300 0.297 0.000 1.151 230 P CA 1.542 64.689 63.100 0.078 0.000 0.849 230 P CB -0.032 31.654 31.700 -0.024 0.000 0.787 231 H N -1.239 118.005 119.070 0.289 0.000 2.749 231 H HA 0.181 4.737 4.556 -0.000 0.000 0.306 231 H C 1.634 176.838 175.328 -0.207 0.000 1.091 231 H CA -0.674 55.285 56.048 -0.149 0.000 1.180 231 H CB -0.372 29.157 29.762 -0.388 0.000 1.349 231 H HN 0.159 nan 8.280 nan 0.000 0.570 232 G N 0.507 109.327 108.800 0.034 0.000 2.519 232 G HA2 0.226 4.186 3.960 -0.000 0.000 0.161 232 G HA3 0.226 4.186 3.960 -0.000 0.000 0.161 232 G C 0.521 175.378 174.900 -0.072 0.000 1.671 232 G CA 0.055 45.140 45.100 -0.025 0.000 1.028 232 G HN 0.619 nan 8.290 nan 0.000 0.486 233 G N -2.714 106.058 108.800 -0.046 0.000 2.916 233 G HA2 0.426 4.386 3.960 -0.000 0.000 0.533 233 G HA3 0.426 4.386 3.960 -0.000 0.000 0.533 233 G C 0.371 175.236 174.900 -0.057 0.000 1.516 233 G CA 0.364 45.436 45.100 -0.047 0.000 0.944 233 G HN 2.104 nan 8.290 nan 0.000 0.555 234 G N -1.778 106.997 108.800 -0.042 0.000 2.619 234 G HA2 0.669 4.629 3.960 -0.000 0.000 0.146 234 G HA3 0.669 4.629 3.960 -0.000 0.000 0.146 234 G C 0.155 175.039 174.900 -0.026 0.000 1.192 234 G CA 0.933 46.009 45.100 -0.040 0.000 1.063 234 G HN 1.890 nan 8.290 nan 0.000 0.538 235 E N -1.192 118.995 120.200 -0.022 0.000 2.868 235 E HA 0.041 4.391 4.350 -0.000 0.000 0.278 235 E C 0.379 176.971 176.600 -0.013 0.000 1.009 235 E CA 2.298 58.689 56.400 -0.015 0.000 0.856 235 E CB -1.509 28.184 29.700 -0.012 0.000 1.428 235 E HN 2.431 nan 8.360 nan 0.000 0.423 236 G N -0.405 108.385 108.800 -0.016 0.000 2.720 236 G HA2 0.046 4.006 3.960 -0.000 0.000 0.207 236 G HA3 0.046 4.006 3.960 -0.000 0.000 0.207 236 G C 0.356 175.249 174.900 -0.010 0.000 1.068 236 G CA 0.042 45.135 45.100 -0.012 0.000 1.077 236 G HN 0.249 nan 8.290 nan 0.000 0.597 237 R N -0.401 120.089 120.500 -0.017 0.000 3.596 237 R HA -0.330 4.010 4.340 -0.000 0.000 0.259 237 R C 1.164 177.456 176.300 -0.014 0.000 0.674 237 R CA 2.065 58.156 56.100 -0.015 0.000 1.213 237 R CB -1.901 28.401 30.300 0.004 0.000 0.823 237 R HN 1.623 nan 8.270 nan 0.000 0.604 238 N N -1.224 117.487 118.700 0.018 0.000 6.420 238 N HA -0.214 4.526 4.740 -0.000 0.000 0.404 238 N C 0.231 175.799 175.510 0.096 0.000 0.965 238 N CA 1.563 54.638 53.050 0.042 0.000 1.925 238 N CB -0.888 37.606 38.487 0.011 0.000 0.731 238 N HN 0.490 nan 8.380 nan 0.000 0.511 239 F N -1.561 118.349 119.950 -0.067 0.000 1.811 239 F HA 0.272 4.799 4.527 -0.000 0.000 0.239 239 F C 1.391 177.133 175.800 -0.097 0.000 1.269 239 F CA 2.065 60.004 58.000 -0.101 0.000 1.239 239 F CB -0.708 38.212 39.000 -0.133 0.000 2.058 239 F HN 0.987 nan 8.300 nan 0.000 0.113 240 G N 3.195 112.146 108.800 0.252 0.000 2.244 240 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.274 240 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.274 240 G C 0.111 175.062 174.900 0.086 0.000 1.002 240 G CA 1.115 46.259 45.100 0.074 0.000 0.740 240 G HN 0.539 nan 8.290 nan 0.000 0.516 241 K N -1.107 119.447 120.400 0.257 0.000 2.350 241 K HA 0.571 4.891 4.320 -0.000 0.000 0.241 241 K C -0.568 176.050 176.600 0.031 0.000 0.994 241 K CA -1.110 55.306 56.287 0.214 0.000 0.839 241 K CB 1.284 33.976 32.500 0.320 0.000 1.244 241 K HN 0.270 nan 8.250 nan 0.000 0.443 242 H N 0.874 120.016 119.070 0.119 0.000 2.525 242 H HA 0.167 4.723 4.556 -0.000 0.000 0.339 242 H C -2.288 173.159 175.328 0.199 0.000 1.109 242 H CA -1.389 54.697 56.048 0.063 0.000 1.352 242 H CB 0.479 30.280 29.762 0.066 0.000 1.461 242 H HN 0.165 nan 8.280 nan 0.000 0.533 243 P HA -0.047 nan 4.420 nan 0.000 0.257 243 P C -1.043 176.531 177.300 0.456 0.000 1.189 243 P CA 0.293 63.644 63.100 0.419 0.000 0.780 243 P CB 0.120 31.959 31.700 0.232 0.000 0.772 244 V N 0.826 121.123 119.914 0.638 0.000 2.962 244 V HA 0.726 4.846 4.120 -0.000 0.000 0.313 244 V C 0.286 176.458 176.094 0.130 0.000 1.099 244 V CA -0.968 61.517 62.300 0.308 0.000 0.971 244 V CB 1.578 33.561 31.823 0.266 0.000 1.028 244 V HN 0.491 nan 8.190 nan 0.000 0.430 245 T N -0.066 114.567 114.554 0.131 0.000 2.748 245 T HA 0.334 4.684 4.350 -0.000 0.000 0.304 245 T C -1.671 172.999 174.700 -0.050 0.000 1.041 245 T CA -0.846 61.343 62.100 0.148 0.000 1.033 245 T CB 0.600 69.640 68.868 0.287 0.000 0.995 245 T HN 0.650 nan 8.240 nan 0.000 0.536 246 P HA 0.033 nan 4.420 nan 0.000 0.240 246 P C 0.184 176.879 177.300 -1.007 0.000 1.186 246 P CA 0.806 63.290 63.100 -1.027 0.000 0.755 246 P CB -0.073 30.945 31.700 -1.138 0.000 0.870 247 W N -1.937 119.239 121.300 -0.207 0.000 2.534 247 W HA 0.414 5.074 4.660 -0.000 0.000 0.339 247 W C 0.440 176.910 176.519 -0.082 0.000 0.961 247 W CA 0.048 57.318 57.345 -0.126 0.000 1.545 247 W CB 0.368 29.779 29.460 -0.082 0.000 1.104 247 W HN -0.026 nan 8.180 nan 0.000 0.538 248 G N 2.150 110.999 108.800 0.082 0.000 2.734 248 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.277 248 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.277 248 G C -1.041 173.927 174.900 0.112 0.000 1.099 248 G CA -0.116 45.036 45.100 0.087 0.000 1.218 248 G HN 0.164 nan 8.290 nan 0.000 0.554 249 V N 0.572 120.561 119.914 0.125 0.000 2.697 249 V HA 0.488 4.608 4.120 -0.000 0.000 0.296 249 V C 0.373 176.538 176.094 0.118 0.000 1.140 249 V CA -1.014 61.348 62.300 0.104 0.000 0.921 249 V CB 1.702 33.579 31.823 0.091 0.000 1.036 249 V HN 1.073 nan 8.190 nan 0.000 0.438 250 Q N 1.683 121.546 119.800 0.104 0.000 2.841 250 Q HA -0.089 4.251 4.340 -0.000 0.000 0.330 250 Q C 0.555 176.623 176.000 0.115 0.000 1.136 250 Q CA 1.166 57.040 55.803 0.118 0.000 1.129 250 Q CB -0.126 28.655 28.738 0.072 0.000 0.992 250 Q HN 0.808 nan 8.270 nan 0.000 0.411 251 T N 2.498 117.142 114.554 0.150 0.000 3.072 251 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 251 T C 0.490 175.254 174.700 0.106 0.000 1.127 251 T CA 1.049 63.228 62.100 0.132 0.000 1.107 251 T CB 0.153 69.119 68.868 0.164 0.000 0.910 251 T HN 0.371 nan 8.240 nan 0.000 0.513 252 K N 0.989 121.451 120.400 0.104 0.000 2.832 252 K HA 0.495 4.815 4.320 -0.000 0.000 0.211 252 K C 0.568 177.204 176.600 0.059 0.000 1.112 252 K CA -0.376 55.957 56.287 0.077 0.000 1.108 252 K CB 0.746 33.290 32.500 0.075 0.000 0.899 252 K HN 0.319 nan 8.250 nan 0.000 0.464 253 G N -1.221 107.611 108.800 0.054 0.000 2.635 253 G HA2 0.245 4.205 3.960 -0.000 0.000 0.194 253 G HA3 0.245 4.205 3.960 -0.000 0.000 0.194 253 G C -1.089 173.829 174.900 0.030 0.000 1.198 253 G CA -0.743 44.380 45.100 0.037 0.000 0.972 253 G HN -0.018 nan 8.290 nan 0.000 0.520 254 K N -1.536 118.877 120.400 0.021 0.000 2.104 254 K HA -0.211 4.109 4.320 -0.000 0.000 0.393 254 K C 0.622 177.229 176.600 0.012 0.000 1.666 254 K CA 1.630 57.925 56.287 0.014 0.000 0.850 254 K CB -0.892 31.618 32.500 0.017 0.000 1.151 254 K HN 0.623 nan 8.250 nan 0.000 0.823 255 K N -1.679 118.725 120.400 0.007 0.000 2.929 255 K HA 0.006 4.326 4.320 -0.000 0.000 0.188 255 K C 0.583 177.182 176.600 -0.002 0.000 1.654 255 K CA 1.701 57.990 56.287 0.004 0.000 1.349 255 K CB 0.247 32.747 32.500 0.000 0.000 1.879 255 K HN 0.914 nan 8.250 nan 0.000 0.626 256 T N -1.644 112.906 114.554 -0.007 0.000 11.216 256 T HA -0.293 4.057 4.350 -0.000 0.000 0.398 256 T C 0.281 174.970 174.700 -0.019 0.000 1.598 256 T CA 1.356 63.446 62.100 -0.016 0.000 2.576 256 T CB -1.420 67.436 68.868 -0.019 0.000 2.740 256 T HN 0.195 nan 8.240 nan 0.000 0.942 257 R N 2.523 123.014 120.500 -0.015 0.000 2.483 257 R HA 0.378 4.718 4.340 -0.000 0.000 0.329 257 R C -0.204 176.084 176.300 -0.019 0.000 0.961 257 R CA 1.204 57.294 56.100 -0.016 0.000 1.041 257 R CB -0.272 30.021 30.300 -0.010 0.000 0.930 257 R HN 0.568 nan 8.270 nan 0.000 0.413 258 S N 4.350 120.035 115.700 -0.025 0.000 2.564 258 S HA 0.132 4.602 4.470 -0.000 0.000 0.141 258 S C -0.015 174.565 174.600 -0.034 0.000 1.474 258 S CA -0.759 57.424 58.200 -0.028 0.000 1.236 258 S CB 0.048 63.231 63.200 -0.028 0.000 1.481 258 S HN 0.752 nan 8.310 nan 0.000 0.397 259 N N 2.742 121.419 118.700 -0.038 0.000 2.414 259 N HA 0.139 4.879 4.740 -0.000 0.000 0.189 259 N C 0.978 176.453 175.510 -0.059 0.000 1.039 259 N CA 1.084 54.105 53.050 -0.048 0.000 0.889 259 N CB -0.119 38.338 38.487 -0.050 0.000 1.085 259 N HN 0.703 nan 8.380 nan 0.000 0.442 260 K N -0.470 119.891 120.400 -0.064 0.000 3.548 260 K HA -0.217 4.103 4.320 -0.000 0.000 0.310 260 K C 0.850 177.389 176.600 -0.102 0.000 1.282 260 K CA 1.203 57.447 56.287 -0.072 0.000 1.008 260 K CB -0.595 31.872 32.500 -0.054 0.000 1.265 260 K HN 0.226 nan 8.250 nan 0.000 0.430 261 R N 0.352 120.781 120.500 -0.118 0.000 2.393 261 R HA 0.033 4.373 4.340 -0.000 0.000 0.244 261 R C 0.652 176.789 176.300 -0.271 0.000 0.920 261 R CA 1.318 57.325 56.100 -0.154 0.000 1.076 261 R CB 0.448 30.683 30.300 -0.109 0.000 1.119 261 R HN 0.381 nan 8.270 nan 0.000 0.524 262 T N -5.057 109.328 114.554 -0.281 0.000 3.191 262 T HA 0.086 4.436 4.350 -0.000 0.000 0.285 262 T C 0.605 175.140 174.700 -0.275 0.000 0.887 262 T CA -0.296 61.539 62.100 -0.442 0.000 0.881 262 T CB 0.158 68.892 68.868 -0.223 0.000 1.217 262 T HN -0.103 nan 8.240 nan 0.000 0.591 263 D N 2.933 123.239 120.400 -0.157 0.000 2.149 263 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 263 D C 1.887 178.165 176.300 -0.035 0.000 1.001 263 D CA 1.927 55.887 54.000 -0.067 0.000 0.849 263 D CB -0.170 40.596 40.800 -0.057 0.000 0.939 263 D HN 0.581 nan 8.370 nan 0.000 0.449 264 K N 0.727 121.072 120.400 -0.093 0.000 2.127 264 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 264 K C 1.889 178.612 176.600 0.205 0.000 1.047 264 K CA 1.339 57.625 56.287 -0.002 0.000 0.927 264 K CB -0.874 31.587 32.500 -0.064 0.000 0.716 264 K HN 0.310 nan 8.250 nan 0.000 0.450 265 F N -0.453 119.510 119.950 0.022 0.000 2.502 265 F HA 0.069 4.596 4.527 0.000 0.000 0.298 265 F C 0.796 176.620 175.800 0.041 0.000 1.111 265 F CA -0.873 57.160 58.000 0.055 0.000 1.445 265 F CB 0.098 39.143 39.000 0.074 0.000 1.081 265 F HN -0.012 nan 8.300 nan 0.000 0.558 266 I N -0.360 120.329 120.570 0.199 0.000 2.472 266 I HA 0.037 4.207 4.170 -0.000 0.000 0.290 266 I C 0.677 176.843 176.117 0.082 0.000 1.016 266 I CA 0.183 61.552 61.300 0.115 0.000 1.348 266 I CB 1.515 39.557 38.000 0.070 0.000 1.417 266 I HN -0.206 nan 8.210 nan 0.000 0.521 267 V N 5.101 125.054 119.914 0.065 0.000 2.948 267 V HA 0.369 4.489 4.120 -0.000 0.000 0.234 267 V C 0.611 176.726 176.094 0.035 0.000 1.205 267 V CA -0.077 62.251 62.300 0.047 0.000 1.234 267 V CB -0.250 31.601 31.823 0.047 0.000 1.020 267 V HN 0.529 nan 8.190 nan 0.000 0.491 268 R N 1.268 121.789 120.500 0.035 0.000 2.473 268 R HA 0.452 4.792 4.340 -0.000 0.000 0.303 268 R C -0.512 175.804 176.300 0.027 0.000 1.002 268 R CA -0.580 55.536 56.100 0.028 0.000 0.884 268 R CB 1.842 32.157 30.300 0.026 0.000 1.173 268 R HN 0.267 nan 8.270 nan 0.000 0.464 269 R N 1.552 122.066 120.500 0.023 0.000 2.861 269 R HA 0.010 4.350 4.340 -0.000 0.000 0.268 269 R C 0.595 176.906 176.300 0.018 0.000 1.027 269 R CA 0.064 56.176 56.100 0.020 0.000 1.163 269 R CB 0.387 30.697 30.300 0.015 0.000 1.060 269 R HN 0.490 nan 8.270 nan 0.000 0.483 270 R N 0.861 121.371 120.500 0.016 0.000 2.566 270 R HA -0.058 4.282 4.340 -0.000 0.000 0.273 270 R C -0.531 175.777 176.300 0.013 0.000 0.981 270 R CA 0.581 56.689 56.100 0.014 0.000 1.091 270 R CB 0.448 30.754 30.300 0.011 0.000 0.924 270 R HN 0.488 nan 8.270 nan 0.000 0.411 271 S N 0.000 115.708 115.700 0.013 0.000 2.498 271 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 271 S CA 0.000 58.208 58.200 0.013 0.000 1.107 271 S CB 0.000 63.209 63.200 0.015 0.000 0.593 271 S HN 0.000 nan 8.310 nan 0.000 0.517