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 2g3o_1_B DATA FIRST_RESID 3 DATA SEQUENCE AMKIECRITG TLNGVEFELV GGGEGTPEQG RMTNKMKSTK GALTFSPYLL DATA SEQUENCE SHVMXXXFYH FGTYPSGYEN PFLHAINXXG YTNTRIEKYE DGGVLHVSFS DATA SEQUENCE YRYEAGRVIG DFKVVGTGFP EDSVIFTDKI IRSNATVEHL HPMGDNVLVG DATA SEQUENCE SFARTFSLRD GGYYSFVVDS HMHFKSAIHP SILQNGGPMF AFRRVEELHS DATA SEQUENCE NTELGIVEYQ HAFKTPI 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.599 177.584 0.025 0.000 1.274 3 A CA 0.000 52.046 52.037 0.014 0.000 0.836 3 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 4 M N 2.171 121.818 119.600 0.079 0.000 2.217 4 M HA 0.429 4.909 4.480 0.000 0.000 0.354 4 M C 0.790 177.100 176.300 0.017 0.000 1.225 4 M CA -0.113 55.252 55.300 0.109 0.000 1.137 4 M CB 0.493 33.254 32.600 0.268 0.000 1.576 4 M HN 0.908 nan 8.290 nan 0.000 0.461 5 K N 3.770 124.177 120.400 0.011 0.000 2.295 5 K HA 0.632 4.952 4.320 0.000 0.000 0.270 5 K C -0.644 175.922 176.600 -0.057 0.000 1.011 5 K CA -0.130 56.132 56.287 -0.041 0.000 0.953 5 K CB 0.250 32.739 32.500 -0.019 0.000 0.956 5 K HN 0.764 nan 8.250 nan 0.000 0.477 6 I N 1.959 122.440 120.570 -0.149 0.000 2.465 6 I HA 0.311 4.481 4.170 0.000 0.000 0.291 6 I C -0.141 175.893 176.117 -0.138 0.000 1.014 6 I CA -0.739 60.422 61.300 -0.232 0.000 1.093 6 I CB 2.191 39.881 38.000 -0.516 0.000 1.267 6 I HN 0.747 nan 8.210 nan 0.000 0.431 7 E N 4.441 124.605 120.200 -0.059 0.000 2.212 7 E HA 0.588 4.939 4.350 0.000 0.000 0.268 7 E C -1.597 175.034 176.600 0.051 0.000 0.902 7 E CA -0.628 55.765 56.400 -0.012 0.000 0.779 7 E CB 2.786 32.485 29.700 -0.001 0.000 1.172 7 E HN 0.520 nan 8.360 nan 0.000 0.409 8 C N 2.873 122.179 119.300 0.011 0.000 2.782 8 C HA 0.607 5.067 4.460 0.000 0.000 0.328 8 C C -1.315 173.607 174.990 -0.113 0.000 1.145 8 C CA -0.499 58.499 59.018 -0.033 0.000 1.358 8 C CB 1.096 28.903 27.740 0.112 0.000 1.841 8 C HN 0.916 nan 8.230 nan 0.000 0.477 9 R N 4.422 124.777 120.500 -0.242 0.000 2.686 9 R HA 0.852 5.192 4.340 0.000 0.000 0.283 9 R C -1.785 174.392 176.300 -0.205 0.000 0.978 9 R CA -0.546 55.451 56.100 -0.171 0.000 0.897 9 R CB 1.259 31.474 30.300 -0.141 0.000 1.192 9 R HN 0.780 nan 8.270 nan 0.000 0.457 10 I N 3.412 123.949 120.570 -0.055 0.000 2.478 10 I HA 0.320 4.491 4.170 0.000 0.000 0.287 10 I C -0.463 175.688 176.117 0.057 0.000 1.042 10 I CA -0.582 60.743 61.300 0.041 0.000 1.067 10 I CB 2.377 40.486 38.000 0.181 0.000 1.233 10 I HN 0.744 nan 8.210 nan 0.000 0.431 11 T N 1.572 116.091 114.554 -0.059 0.000 2.916 11 T HA 0.991 5.341 4.350 0.000 0.000 0.292 11 T C -0.123 174.272 174.700 -0.508 0.000 1.064 11 T CA -0.536 61.413 62.100 -0.251 0.000 1.011 11 T CB 2.532 71.282 68.868 -0.197 0.000 1.152 11 T HN 1.009 nan 8.240 nan 0.000 0.510 12 G N 0.423 108.690 108.800 -0.889 0.000 2.356 12 G HA2 0.475 4.435 3.960 0.000 0.000 0.266 12 G HA3 0.475 4.435 3.960 0.000 0.000 0.266 12 G C -0.832 173.552 174.900 -0.859 0.000 1.312 12 G CA -0.090 44.544 45.100 -0.776 0.000 0.922 12 G HN 1.726 nan 8.290 nan 0.000 0.480 13 T N -2.000 112.327 114.554 -0.378 0.000 2.916 13 T HA 0.704 5.055 4.350 0.000 0.000 0.298 13 T C -1.111 173.714 174.700 0.208 0.000 1.031 13 T CA -0.515 61.566 62.100 -0.032 0.000 0.993 13 T CB 1.999 70.859 68.868 -0.013 0.000 1.045 13 T HN 1.157 nan 8.240 nan 0.000 0.454 14 L N 3.345 124.742 121.223 0.290 0.000 2.345 14 L HA 0.471 4.811 4.340 0.000 0.000 0.274 14 L C -0.500 176.487 176.870 0.196 0.000 0.999 14 L CA -0.523 54.405 54.840 0.145 0.000 0.849 14 L CB 0.548 42.497 42.059 -0.183 0.000 1.220 14 L HN 0.869 nan 8.230 nan 0.000 0.422 15 N N 4.020 122.839 118.700 0.199 0.000 2.714 15 N HA -0.224 4.516 4.740 0.000 0.000 0.252 15 N C 0.900 176.479 175.510 0.114 0.000 1.014 15 N CA 1.309 54.461 53.050 0.170 0.000 0.735 15 N CB -1.183 37.425 38.487 0.201 0.000 0.924 15 N HN 1.101 nan 8.380 nan 0.000 0.540 16 G N -3.088 105.772 108.800 0.100 0.000 2.284 16 G HA2 -0.345 3.615 3.960 0.000 0.000 0.247 16 G HA3 -0.345 3.615 3.960 0.000 0.000 0.247 16 G C 0.091 175.036 174.900 0.075 0.000 1.012 16 G CA 0.179 45.319 45.100 0.066 0.000 0.618 16 G HN 0.561 nan 8.290 nan 0.000 0.521 17 V N 3.134 123.123 119.914 0.126 0.000 2.479 17 V HA 0.277 4.398 4.120 0.000 0.000 0.281 17 V C 0.734 176.946 176.094 0.197 0.000 1.031 17 V CA -0.113 62.278 62.300 0.153 0.000 1.038 17 V CB 1.164 33.100 31.823 0.188 0.000 0.981 17 V HN 0.399 nan 8.190 nan 0.000 0.478 18 E N 5.412 125.676 120.200 0.107 0.000 2.338 18 E HA 0.419 4.769 4.350 0.000 0.000 0.272 18 E C -0.742 175.945 176.600 0.144 0.000 1.029 18 E CA -0.031 56.385 56.400 0.027 0.000 0.872 18 E CB 1.214 30.898 29.700 -0.026 0.000 1.015 18 E HN 0.582 nan 8.360 nan 0.000 0.417 19 F N -0.724 119.271 119.950 0.075 0.000 2.599 19 F HA 0.615 5.143 4.527 0.000 0.000 0.311 19 F C -0.708 175.112 175.800 0.032 0.000 1.076 19 F CA -1.200 56.838 58.000 0.064 0.000 0.937 19 F CB 1.709 40.794 39.000 0.142 0.000 1.282 19 F HN 0.307 nan 8.300 nan 0.000 0.460 20 E N 3.535 123.860 120.200 0.209 0.000 2.278 20 E HA 0.595 4.945 4.350 0.000 0.000 0.272 20 E C -2.188 174.487 176.600 0.125 0.000 0.890 20 E CA -0.717 55.749 56.400 0.110 0.000 0.770 20 E CB 2.088 31.795 29.700 0.010 0.000 1.212 20 E HN 0.868 nan 8.360 nan 0.000 0.415 21 L N 3.924 125.218 121.223 0.119 0.000 2.362 21 L HA 0.729 5.069 4.340 0.000 0.000 0.271 21 L C -0.506 176.378 176.870 0.024 0.000 1.002 21 L CA -1.306 53.572 54.840 0.064 0.000 0.818 21 L CB 1.770 43.873 42.059 0.073 0.000 1.298 21 L HN 0.445 nan 8.230 nan 0.000 0.420 22 V N -1.159 118.759 119.914 0.007 0.000 2.841 22 V HA 1.082 5.202 4.120 0.000 0.000 0.310 22 V C -0.196 175.895 176.094 -0.005 0.000 1.090 22 V CA 0.151 62.445 62.300 -0.010 0.000 0.930 22 V CB 1.429 33.241 31.823 -0.018 0.000 1.014 22 V HN 1.009 nan 8.190 nan 0.000 0.425 23 G N 1.441 110.237 108.800 -0.007 0.000 2.552 23 G HA2 0.846 4.806 3.960 0.000 0.000 0.137 23 G HA3 0.846 4.806 3.960 0.000 0.000 0.137 23 G C -0.100 174.793 174.900 -0.011 0.000 1.135 23 G CA 0.204 45.301 45.100 -0.006 0.000 1.047 23 G HN 2.296 nan 8.290 nan 0.000 0.501 24 G N -2.461 106.330 108.800 -0.015 0.000 2.327 24 G HA2 0.767 4.727 3.960 0.000 0.000 0.291 24 G HA3 0.767 4.727 3.960 0.000 0.000 0.291 24 G C -0.112 174.746 174.900 -0.071 0.000 1.290 24 G CA 1.141 46.212 45.100 -0.048 0.000 0.857 24 G HN 2.300 nan 8.290 nan 0.000 0.520 25 G N -1.429 107.296 108.800 -0.125 0.000 2.512 25 G HA2 0.627 4.587 3.960 0.000 0.000 0.186 25 G HA3 0.627 4.587 3.960 0.000 0.000 0.186 25 G C -1.655 173.126 174.900 -0.198 0.000 1.189 25 G CA 0.071 45.086 45.100 -0.142 0.000 0.994 25 G HN 0.782 nan 8.290 nan 0.000 0.506 26 E N -1.395 118.651 120.200 -0.258 0.000 2.366 26 E HA 0.565 4.915 4.350 0.000 0.000 0.278 26 E C -0.904 175.396 176.600 -0.500 0.000 0.923 26 E CA -0.796 55.425 56.400 -0.299 0.000 0.761 26 E CB 2.669 32.262 29.700 -0.177 0.000 1.231 26 E HN 0.831 nan 8.360 nan 0.000 0.443 27 G N 0.411 108.816 108.800 -0.659 0.000 2.662 27 G HA2 0.521 4.482 3.960 0.000 0.000 0.302 27 G HA3 0.521 4.482 3.960 0.000 0.000 0.302 27 G C -0.962 173.779 174.900 -0.266 0.000 1.389 27 G CA -0.698 43.792 45.100 -1.015 0.000 0.998 27 G HN 0.348 nan 8.290 nan 0.000 0.502 28 T N 0.820 115.347 114.554 -0.044 0.000 2.893 28 T HA 0.511 4.861 4.350 0.000 0.000 0.324 28 T C -2.034 172.816 174.700 0.251 0.000 1.082 28 T CA -1.835 60.344 62.100 0.130 0.000 0.983 28 T CB 2.388 71.293 68.868 0.062 0.000 1.005 28 T HN 0.129 nan 8.240 nan 0.000 0.475 29 P HA 0.013 nan 4.420 nan 0.000 0.218 29 P C 1.721 179.145 177.300 0.206 0.000 1.149 29 P CA 1.401 64.672 63.100 0.286 0.000 0.817 29 P CB 0.070 31.879 31.700 0.182 0.000 0.785 30 E N 0.167 120.470 120.200 0.172 0.000 2.274 30 E HA -0.189 4.161 4.350 0.000 0.000 0.194 30 E C 1.839 178.545 176.600 0.178 0.000 0.996 30 E CA 1.063 57.556 56.400 0.155 0.000 0.840 30 E CB -1.318 28.454 29.700 0.119 0.000 0.772 30 E HN 0.449 nan 8.360 nan 0.000 0.491 31 Q N -1.759 118.151 119.800 0.183 0.000 2.402 31 Q HA 0.287 4.627 4.340 0.000 0.000 0.206 31 Q C 1.357 177.532 176.000 0.291 0.000 0.919 31 Q CA 0.255 56.192 55.803 0.224 0.000 0.923 31 Q CB 0.753 29.597 28.738 0.176 0.000 1.048 31 Q HN 0.646 nan 8.270 nan 0.000 0.515 32 G N 2.237 111.161 108.800 0.207 0.000 2.249 32 G HA2 -0.332 3.629 3.960 0.000 0.000 0.273 32 G HA3 -0.332 3.629 3.960 0.000 0.000 0.273 32 G C -0.157 174.740 174.900 -0.005 0.000 1.036 32 G CA 0.631 45.785 45.100 0.090 0.000 0.824 32 G HN 0.239 nan 8.290 nan 0.000 0.504 33 R N -0.589 119.900 120.500 -0.019 0.000 2.599 33 R HA 0.792 5.133 4.340 0.000 0.000 0.295 33 R C 0.095 176.261 176.300 -0.223 0.000 0.963 33 R CA -0.878 55.057 56.100 -0.274 0.000 0.883 33 R CB 0.820 30.935 30.300 -0.309 0.000 1.171 33 R HN 0.540 nan 8.270 nan 0.000 0.450 34 M N 0.396 119.825 119.600 -0.285 0.000 2.569 34 M HA 0.515 4.995 4.480 0.000 0.000 0.279 34 M C -0.999 175.158 176.300 -0.238 0.000 1.253 34 M CA -0.684 54.418 55.300 -0.330 0.000 0.867 34 M CB 2.191 34.512 32.600 -0.465 0.000 1.727 34 M HN 0.538 nan 8.290 nan 0.000 0.467 35 T N -1.216 113.200 114.554 -0.230 0.000 2.930 35 T HA 0.830 5.181 4.350 0.000 0.000 0.290 35 T C -1.008 173.625 174.700 -0.111 0.000 1.052 35 T CA -0.665 61.357 62.100 -0.130 0.000 1.017 35 T CB 1.663 70.467 68.868 -0.107 0.000 1.137 35 T HN 0.842 nan 8.240 nan 0.000 0.511 36 N N 0.416 119.099 118.700 -0.028 0.000 2.493 36 N HA 0.311 5.051 4.740 0.000 0.000 0.279 36 N C -1.986 173.550 175.510 0.044 0.000 1.082 36 N CA -0.535 52.519 53.050 0.007 0.000 0.963 36 N CB 2.000 40.541 38.487 0.091 0.000 1.627 36 N HN 0.725 nan 8.380 nan 0.000 0.499 37 K N 2.898 123.312 120.400 0.023 0.000 2.376 37 K HA 0.606 4.926 4.320 0.000 0.000 0.257 37 K C -0.618 175.999 176.600 0.028 0.000 0.939 37 K CA -0.370 55.936 56.287 0.032 0.000 0.809 37 K CB 2.086 34.593 32.500 0.011 0.000 1.121 37 K HN 0.429 nan 8.250 nan 0.000 0.425 38 M N 1.957 121.579 119.600 0.035 0.000 2.550 38 M HA 0.482 4.963 4.480 0.000 0.000 0.292 38 M C -0.714 175.588 176.300 0.004 0.000 1.221 38 M CA -0.840 54.473 55.300 0.022 0.000 0.873 38 M CB 2.273 34.896 32.600 0.038 0.000 1.727 38 M HN 0.575 nan 8.290 nan 0.000 0.459 39 K N 1.108 121.507 120.400 -0.003 0.000 2.324 39 K HA 0.694 5.015 4.320 0.000 0.000 0.253 39 K C -0.428 176.164 176.600 -0.012 0.000 0.932 39 K CA -0.837 55.443 56.287 -0.013 0.000 0.799 39 K CB 1.971 34.464 32.500 -0.011 0.000 1.154 39 K HN 0.756 nan 8.250 nan 0.000 0.425 40 S N 0.586 116.270 115.700 -0.026 0.000 2.549 40 S HA 0.152 4.622 4.470 0.000 0.000 0.283 40 S C 1.197 175.792 174.600 -0.008 0.000 1.320 40 S CA 0.619 58.810 58.200 -0.016 0.000 1.058 40 S CB 0.149 63.320 63.200 -0.048 0.000 0.882 40 S HN 1.062 nan 8.310 nan 0.000 0.498 41 T N 0.449 115.007 114.554 0.006 0.000 3.040 41 T HA 0.325 4.675 4.350 0.000 0.000 0.250 41 T C 0.876 175.577 174.700 0.001 0.000 1.058 41 T CA 0.342 62.443 62.100 -0.000 0.000 0.988 41 T CB -0.077 68.790 68.868 -0.002 0.000 0.993 41 T HN 0.650 nan 8.240 nan 0.000 0.519 42 K N 0.935 121.341 120.400 0.009 0.000 2.861 42 K HA 0.721 5.041 4.320 0.000 0.000 0.210 42 K C 1.026 177.625 176.600 -0.002 0.000 1.112 42 K CA -0.070 56.223 56.287 0.010 0.000 1.076 42 K CB -0.618 31.900 32.500 0.031 0.000 0.853 42 K HN 1.043 nan 8.250 nan 0.000 0.463 43 G N -0.160 108.631 108.800 -0.015 0.000 2.693 43 G HA2 0.268 4.228 3.960 0.000 0.000 0.226 43 G HA3 0.268 4.228 3.960 0.000 0.000 0.226 43 G C 0.455 175.324 174.900 -0.052 0.000 1.354 43 G CA -0.056 45.027 45.100 -0.028 0.000 0.873 43 G HN 1.687 nan 8.290 nan 0.000 0.562 44 A N -0.550 122.231 122.820 -0.064 0.000 2.462 44 A HA 0.570 4.891 4.320 0.000 0.000 0.243 44 A C 1.032 178.525 177.584 -0.152 0.000 1.076 44 A CA 0.250 52.226 52.037 -0.101 0.000 0.773 44 A CB 0.003 18.955 19.000 -0.081 0.000 1.010 44 A HN 1.286 nan 8.150 nan 0.000 0.493 45 L N 1.696 122.760 121.223 -0.265 0.000 2.461 45 L HA 0.105 4.446 4.340 0.000 0.000 0.272 45 L C 1.819 178.461 176.870 -0.380 0.000 1.197 45 L CA 0.349 54.900 54.840 -0.483 0.000 0.836 45 L CB 0.626 42.162 42.059 -0.871 0.000 1.105 45 L HN 0.982 nan 8.230 nan 0.000 0.477 46 T N -1.640 112.722 114.554 -0.321 0.000 3.129 46 T HA 0.148 4.499 4.350 0.000 0.000 0.251 46 T C -0.012 174.773 174.700 0.141 0.000 1.117 46 T CA -0.058 62.026 62.100 -0.026 0.000 1.034 46 T CB -0.390 68.553 68.868 0.125 0.000 0.968 46 T HN 0.395 nan 8.240 nan 0.000 0.526 47 F N -1.144 118.795 119.950 -0.019 0.000 2.664 47 F HA 0.778 5.305 4.527 0.001 0.000 0.317 47 F C -0.196 175.493 175.800 -0.186 0.000 1.108 47 F CA -2.106 55.824 58.000 -0.117 0.000 0.957 47 F CB 1.169 39.992 39.000 -0.294 0.000 1.365 47 F HN -0.202 nan 8.300 nan 0.000 0.475 48 S N 2.654 118.360 115.700 0.009 0.000 2.544 48 S HA 0.163 4.633 4.470 0.000 0.000 0.290 48 S C -1.286 173.312 174.600 -0.004 0.000 1.276 48 S CA -0.903 57.293 58.200 -0.007 0.000 1.075 48 S CB 0.408 63.579 63.200 -0.049 0.000 0.849 48 S HN 0.568 nan 8.310 nan 0.000 0.494 49 P HA -0.089 nan 4.420 nan 0.000 0.223 49 P C 0.618 177.751 177.300 -0.279 0.000 1.151 49 P CA 1.154 64.068 63.100 -0.310 0.000 0.787 49 P CB -0.098 31.337 31.700 -0.443 0.000 0.788 50 Y N -0.192 120.141 120.300 0.055 0.000 2.333 50 Y HA -0.114 4.437 4.550 0.000 0.000 0.290 50 Y C 2.383 178.483 175.900 0.333 0.000 1.144 50 Y CA 0.502 58.778 58.100 0.292 0.000 1.228 50 Y CB -1.238 37.370 38.460 0.246 0.000 0.985 50 Y HN -0.109 nan 8.280 nan 0.000 0.542 51 L N -0.210 121.147 121.223 0.223 0.000 2.265 51 L HA -0.147 4.193 4.340 0.000 0.000 0.215 51 L C 1.401 178.488 176.870 0.361 0.000 1.117 51 L CA 1.685 56.677 54.840 0.254 0.000 0.782 51 L CB -0.427 41.584 42.059 -0.080 0.000 0.914 51 L HN 0.244 nan 8.230 nan 0.000 0.441 52 L N -1.967 119.392 121.223 0.226 0.000 2.607 52 L HA 0.116 4.456 4.340 0.000 0.000 0.228 52 L C 2.111 179.126 176.870 0.242 0.000 1.123 52 L CA 0.002 54.932 54.840 0.150 0.000 0.890 52 L CB -0.291 41.789 42.059 0.035 0.000 1.103 52 L HN 0.058 nan 8.230 nan 0.000 0.468 53 S N -0.005 115.950 115.700 0.425 0.000 2.359 53 S HA -0.182 4.288 4.470 0.000 0.000 0.224 53 S C 1.830 176.706 174.600 0.460 0.000 1.035 53 S CA 1.586 60.071 58.200 0.474 0.000 1.018 53 S CB -0.337 63.212 63.200 0.581 0.000 0.876 53 S HN 0.620 nan 8.310 nan 0.000 0.448 54 H N 0.223 119.530 119.070 0.395 0.000 2.543 54 H HA 0.310 4.866 4.556 0.000 0.000 0.269 54 H C 1.383 176.972 175.328 0.435 0.000 1.005 54 H CA 0.299 56.577 56.048 0.384 0.000 1.146 54 H CB -0.437 29.582 29.762 0.428 0.000 1.353 54 H HN 0.268 nan 8.280 nan 0.000 0.595 55 V N 1.318 121.288 119.914 0.094 0.000 2.788 55 V HA 0.008 4.128 4.120 0.000 0.000 0.241 55 V C 1.769 178.149 176.094 0.477 0.000 1.083 55 V CA 0.954 63.398 62.300 0.240 0.000 1.103 55 V CB -0.005 31.865 31.823 0.077 0.000 0.800 55 V HN 0.374 nan 8.190 nan 0.000 0.476 61 Y N 0.130 120.570 120.300 0.233 0.000 2.574 61 Y HA -0.167 4.383 4.550 0.000 0.000 0.294 61 Y C 2.174 178.074 175.900 -0.000 0.000 1.142 61 Y CA 0.461 58.603 58.100 0.071 0.000 1.314 61 Y CB -0.122 38.299 38.460 -0.065 0.000 0.991 61 Y HN 0.596 nan 8.280 nan 0.000 0.555 62 H N -0.641 118.474 119.070 0.075 0.000 2.426 62 H HA -0.175 4.381 4.556 0.000 0.000 0.298 62 H C 0.578 175.701 175.328 -0.342 0.000 1.107 62 H CA 1.096 56.982 56.048 -0.270 0.000 1.298 62 H CB -0.536 28.839 29.762 -0.646 0.000 1.377 62 H HN 0.358 nan 8.280 nan 0.000 0.519 63 F N 1.449 121.588 119.950 0.315 0.000 2.974 63 F HA 0.348 4.875 4.527 0.000 0.000 0.292 63 F C 1.202 177.081 175.800 0.132 0.000 1.209 63 F CA -0.437 57.674 58.000 0.185 0.000 1.366 63 F CB 0.566 39.649 39.000 0.138 0.000 1.033 63 F HN -0.020 nan 8.300 nan 0.000 0.516 64 G N 0.168 109.113 108.800 0.242 0.000 2.415 64 G HA2 0.466 4.426 3.960 0.000 0.000 0.327 64 G HA3 0.466 4.426 3.960 0.000 0.000 0.327 64 G C -0.355 174.706 174.900 0.268 0.000 1.182 64 G CA -0.688 44.530 45.100 0.196 0.000 0.924 64 G HN 0.116 nan 8.290 nan 0.000 0.470 65 T N -0.683 114.003 114.554 0.220 0.000 2.907 65 T HA 0.500 4.850 4.350 0.000 0.000 0.298 65 T C -0.627 174.251 174.700 0.297 0.000 1.017 65 T CA -0.147 62.134 62.100 0.301 0.000 1.118 65 T CB 0.921 70.012 68.868 0.370 0.000 0.948 65 T HN 0.361 nan 8.240 nan 0.000 0.531 66 Y N 2.042 122.413 120.300 0.119 0.000 2.485 66 Y HA 0.496 5.046 4.550 0.000 0.000 0.345 66 Y C -1.854 174.120 175.900 0.124 0.000 0.998 66 Y CA -2.431 55.724 58.100 0.092 0.000 1.059 66 Y CB 2.082 40.588 38.460 0.077 0.000 1.234 66 Y HN 0.607 nan 8.280 nan 0.000 0.461 67 P HA 0.064 nan 4.420 nan 0.000 0.274 67 P C -0.609 176.887 177.300 0.325 0.000 1.260 67 P CA -0.403 62.811 63.100 0.190 0.000 0.793 67 P CB 0.562 32.314 31.700 0.087 0.000 1.048 68 S N -0.085 115.761 115.700 0.244 0.000 3.298 68 S HA 0.055 4.525 4.470 0.000 0.000 0.389 68 S C 1.213 175.929 174.600 0.193 0.000 1.186 68 S CA 0.739 59.053 58.200 0.190 0.000 1.034 68 S CB -1.144 62.133 63.200 0.128 0.000 0.735 68 S HN 0.784 nan 8.310 nan 0.000 0.510 69 G N 3.931 112.790 108.800 0.098 0.000 2.337 69 G HA2 -0.059 3.902 3.960 0.000 0.000 0.265 69 G HA3 -0.059 3.902 3.960 0.000 0.000 0.265 69 G C -0.291 174.447 174.900 -0.269 0.000 0.745 69 G CA -0.024 45.087 45.100 0.018 0.000 1.005 69 G HN 0.795 nan 8.290 nan 0.000 0.323 70 Y N -1.378 118.939 120.300 0.028 0.000 2.565 70 Y HA -0.122 4.428 4.550 0.000 0.000 0.072 70 Y C 1.377 177.293 175.900 0.026 0.000 1.740 70 Y CA 1.180 59.314 58.100 0.056 0.000 1.373 70 Y CB -1.213 37.350 38.460 0.170 0.000 2.017 70 Y HN 0.866 nan 8.280 nan 0.000 0.264 71 E N 2.561 122.782 120.200 0.035 0.000 2.228 71 E HA 0.161 4.511 4.350 0.000 0.000 0.197 71 E C 0.519 176.975 176.600 -0.240 0.000 0.909 71 E CA 0.419 56.774 56.400 -0.074 0.000 0.911 71 E CB 0.296 29.933 29.700 -0.104 0.000 0.887 71 E HN 0.931 nan 8.360 nan 0.000 0.481 72 N N -0.438 117.871 118.700 -0.653 0.000 4.201 72 N HA -0.076 4.664 4.740 0.000 0.000 0.304 72 N C -3.051 172.171 175.510 -0.480 0.000 2.214 72 N CA 0.365 52.835 53.050 -0.966 0.000 2.756 72 N CB 0.096 38.284 38.487 -0.499 0.000 0.356 72 N HN 0.107 nan 8.380 nan 0.000 0.555 73 P HA 0.136 nan 4.420 nan 0.000 0.241 73 P C 0.184 177.383 177.300 -0.168 0.000 1.760 73 P CA 0.587 63.547 63.100 -0.233 0.000 1.081 73 P CB -0.808 30.738 31.700 -0.257 0.000 1.975 74 F N 0.794 120.648 119.950 -0.160 0.000 2.727 74 F HA 0.147 4.674 4.527 0.000 0.000 0.302 74 F C 0.999 176.759 175.800 -0.067 0.000 1.097 74 F CA -0.445 57.501 58.000 -0.090 0.000 1.330 74 F CB -0.283 38.659 39.000 -0.096 0.000 1.084 74 F HN 0.009 nan 8.300 nan 0.000 0.578 75 L N 3.089 124.263 121.223 -0.082 0.000 2.737 75 L HA 0.295 4.635 4.340 0.000 0.000 0.288 75 L C 0.410 177.275 176.870 -0.009 0.000 1.185 75 L CA 1.796 56.596 54.840 -0.067 0.000 1.127 75 L CB -2.387 39.610 42.059 -0.103 0.000 1.432 75 L HN 0.748 nan 8.230 nan 0.000 0.449 76 H N 0.613 119.655 119.070 -0.047 0.000 6.126 76 H HA 0.452 5.008 4.556 0.000 0.000 0.878 76 H C 0.589 175.759 175.328 -0.264 0.000 1.987 76 H CA -0.373 55.651 56.048 -0.041 0.000 1.442 76 H CB -0.432 29.404 29.762 0.123 0.000 4.535 76 H HN 0.906 nan 8.280 nan 0.000 0.665 77 A N -0.427 122.266 122.820 -0.212 0.000 1.479 77 A HA 0.390 4.711 4.320 0.000 0.000 0.203 77 A C 1.896 179.467 177.584 -0.022 0.000 0.644 77 A CA 2.825 54.811 52.037 -0.085 0.000 1.177 77 A CB -2.143 16.819 19.000 -0.063 0.000 1.437 77 A HN 2.409 nan 8.150 nan 0.000 0.715 78 I N -1.832 118.746 120.570 0.013 0.000 3.801 78 I HA 0.889 5.059 4.170 0.000 0.000 0.247 78 I C 0.828 176.970 176.117 0.041 0.000 0.555 78 I CA 1.469 62.789 61.300 0.035 0.000 3.027 78 I CB -0.881 37.180 38.000 0.103 0.000 1.495 78 I HN 2.138 nan 8.210 nan 0.000 0.534 83 Y N -0.983 119.291 120.300 -0.043 0.000 2.588 83 Y HA 0.857 5.408 4.550 0.000 0.000 0.343 83 Y C -0.067 175.804 175.900 -0.048 0.000 1.065 83 Y CA -0.558 57.346 58.100 -0.326 0.000 1.038 83 Y CB 1.252 38.989 38.460 -1.206 0.000 1.297 83 Y HN 1.004 nan 8.280 nan 0.000 0.467 84 T N 1.254 115.805 114.554 -0.006 0.000 2.932 84 T HA 0.600 4.950 4.350 0.000 0.000 0.289 84 T C -1.286 173.500 174.700 0.144 0.000 1.039 84 T CA -1.072 61.035 62.100 0.011 0.000 1.024 84 T CB 1.102 70.001 68.868 0.052 0.000 1.090 84 T HN 0.740 nan 8.240 nan 0.000 0.496 85 N N 0.928 119.709 118.700 0.135 0.000 2.296 85 N HA 0.613 5.353 4.740 0.000 0.000 0.294 85 N C -1.082 174.577 175.510 0.249 0.000 1.033 85 N CA -0.308 52.856 53.050 0.190 0.000 0.839 85 N CB 1.644 40.145 38.487 0.024 0.000 1.395 85 N HN 0.687 nan 8.380 nan 0.000 0.479 86 T N 0.696 115.395 114.554 0.241 0.000 2.824 86 T HA 0.620 4.970 4.350 0.000 0.000 0.282 86 T C -0.181 174.671 174.700 0.254 0.000 0.993 86 T CA -0.896 61.340 62.100 0.227 0.000 0.967 86 T CB 1.399 70.353 68.868 0.143 0.000 0.960 86 T HN 0.334 nan 8.240 nan 0.000 0.441 87 R N 2.031 122.694 120.500 0.271 0.000 2.670 87 R HA 0.633 4.974 4.340 0.000 0.000 0.289 87 R C -0.876 175.548 176.300 0.206 0.000 0.965 87 R CA -0.884 55.367 56.100 0.252 0.000 0.899 87 R CB 2.227 32.729 30.300 0.336 0.000 1.173 87 R HN 0.632 nan 8.270 nan 0.000 0.456 88 I N 2.477 123.128 120.570 0.135 0.000 2.382 88 I HA 0.244 4.414 4.170 0.000 0.000 0.286 88 I C -0.253 175.872 176.117 0.013 0.000 1.002 88 I CA -0.436 60.888 61.300 0.040 0.000 1.135 88 I CB 1.753 39.775 38.000 0.037 0.000 1.288 88 I HN 0.406 nan 8.210 nan 0.000 0.448 89 E N 6.519 126.739 120.200 0.034 0.000 2.145 89 E HA 0.454 4.804 4.350 0.000 0.000 0.270 89 E C -1.133 175.502 176.600 0.057 0.000 0.906 89 E CA -0.979 55.474 56.400 0.089 0.000 0.761 89 E CB 2.070 31.941 29.700 0.286 0.000 1.116 89 E HN 0.359 nan 8.360 nan 0.000 0.408 90 K N 2.519 122.889 120.400 -0.050 0.000 2.307 90 K HA 0.341 4.661 4.320 0.000 0.000 0.263 90 K C -1.302 175.246 176.600 -0.086 0.000 0.973 90 K CA -0.471 55.802 56.287 -0.023 0.000 0.846 90 K CB 0.911 33.382 32.500 -0.049 0.000 1.100 90 K HN 0.354 nan 8.250 nan 0.000 0.438 91 Y N 0.960 121.237 120.300 -0.039 0.000 2.376 91 Y HA 0.062 4.612 4.550 0.000 0.000 0.325 91 Y C 1.615 177.508 175.900 -0.012 0.000 1.199 91 Y CA -0.645 57.443 58.100 -0.020 0.000 1.206 91 Y CB 1.315 39.783 38.460 0.014 0.000 1.229 91 Y HN 0.679 nan 8.280 nan 0.000 0.480 92 E N -0.933 119.342 120.200 0.126 0.000 2.347 92 E HA -0.161 4.190 4.350 0.000 0.000 0.196 92 E C 0.220 176.943 176.600 0.205 0.000 1.008 92 E CA 1.448 57.928 56.400 0.134 0.000 0.852 92 E CB 0.013 29.785 29.700 0.121 0.000 0.783 92 E HN 0.609 nan 8.360 nan 0.000 0.505 93 D N 0.081 120.676 120.400 0.326 0.000 2.317 93 D HA 0.055 4.695 4.640 0.000 0.000 0.211 93 D C 1.323 177.689 176.300 0.111 0.000 0.966 93 D CA 1.312 55.470 54.000 0.264 0.000 0.876 93 D CB 0.572 41.598 40.800 0.377 0.000 0.927 93 D HN 0.462 nan 8.370 nan 0.000 0.519 94 G N -0.596 108.232 108.800 0.047 0.000 2.218 94 G HA2 -0.161 3.800 3.960 0.000 0.000 0.216 94 G HA3 -0.161 3.800 3.960 0.000 0.000 0.216 94 G C 0.799 175.568 174.900 -0.219 0.000 0.994 94 G CA -0.071 45.001 45.100 -0.047 0.000 0.637 94 G HN 0.587 nan 8.290 nan 0.000 0.505 95 G N -0.319 108.205 108.800 -0.461 0.000 2.414 95 G HA2 0.539 4.499 3.960 0.000 0.000 0.236 95 G HA3 0.539 4.499 3.960 0.000 0.000 0.236 95 G C -0.186 174.265 174.900 -0.748 0.000 1.293 95 G CA 0.699 44.952 45.100 -1.411 0.000 0.869 95 G HN 1.119 nan 8.290 nan 0.000 0.556 96 V N 2.963 122.485 119.914 -0.653 0.000 2.588 96 V HA 0.387 4.507 4.120 0.000 0.000 0.304 96 V C -0.531 175.533 176.094 -0.050 0.000 1.042 96 V CA -0.791 61.395 62.300 -0.190 0.000 0.877 96 V CB 1.712 33.421 31.823 -0.190 0.000 0.996 96 V HN 0.585 nan 8.190 nan 0.000 0.425 97 L N 4.620 125.912 121.223 0.115 0.000 2.313 97 L HA 0.581 4.921 4.340 0.000 0.000 0.283 97 L C -0.318 176.551 176.870 -0.002 0.000 1.013 97 L CA -0.131 54.795 54.840 0.144 0.000 0.816 97 L CB 1.169 43.405 42.059 0.294 0.000 1.236 97 L HN 0.570 nan 8.230 nan 0.000 0.419 98 H N 4.104 123.241 119.070 0.112 0.000 2.541 98 H HA 0.583 5.139 4.556 0.000 0.000 0.316 98 H C -1.045 174.307 175.328 0.039 0.000 1.043 98 H CA -0.338 55.753 56.048 0.072 0.000 1.232 98 H CB 1.612 31.396 29.762 0.036 0.000 1.406 98 H HN 0.249 nan 8.280 nan 0.000 0.469 99 V N 3.207 123.215 119.914 0.155 0.000 2.531 99 V HA 0.303 4.423 4.120 0.000 0.000 0.301 99 V C -0.013 176.039 176.094 -0.069 0.000 1.034 99 V CA -0.912 61.376 62.300 -0.019 0.000 0.865 99 V CB 1.676 33.479 31.823 -0.033 0.000 0.995 99 V HN 0.790 nan 8.190 nan 0.000 0.424 100 S N 3.543 119.104 115.700 -0.232 0.000 2.482 100 S HA 0.844 5.314 4.470 0.000 0.000 0.303 100 S C -1.105 173.236 174.600 -0.432 0.000 1.091 100 S CA -0.560 57.531 58.200 -0.182 0.000 1.057 100 S CB 1.274 64.414 63.200 -0.099 0.000 1.031 100 S HN 0.375 nan 8.310 nan 0.000 0.485 101 F N 1.363 121.143 119.950 -0.283 0.000 2.427 101 F HA 0.538 5.066 4.527 0.000 0.000 0.348 101 F C 0.494 175.940 175.800 -0.590 0.000 1.125 101 F CA -0.401 57.256 58.000 -0.572 0.000 0.989 101 F CB 1.916 40.413 39.000 -0.839 0.000 1.165 101 F HN 0.548 nan 8.300 nan 0.000 0.442 102 S N 2.954 118.423 115.700 -0.386 0.000 2.501 102 S HA 0.701 5.171 4.470 0.000 0.000 0.301 102 S C -1.336 172.886 174.600 -0.629 0.000 1.096 102 S CA -0.720 57.228 58.200 -0.420 0.000 1.063 102 S CB 1.070 64.148 63.200 -0.202 0.000 1.042 102 S HN 0.426 nan 8.310 nan 0.000 0.494 103 Y N 0.719 120.941 120.300 -0.130 0.000 2.499 103 Y HA 0.618 5.168 4.550 0.000 0.000 0.347 103 Y C 0.437 176.071 175.900 -0.443 0.000 0.987 103 Y CA -1.124 56.827 58.100 -0.248 0.000 1.044 103 Y CB 1.617 39.908 38.460 -0.281 0.000 1.245 103 Y HN 0.390 nan 8.280 nan 0.000 0.461 104 R N 1.342 121.631 120.500 -0.352 0.000 2.807 104 R HA 0.546 4.886 4.340 0.000 0.000 0.276 104 R C -1.957 173.985 176.300 -0.597 0.000 0.979 104 R CA -1.262 54.587 56.100 -0.420 0.000 0.928 104 R CB 2.150 32.357 30.300 -0.156 0.000 1.191 104 R HN 0.678 nan 8.270 nan 0.000 0.471 105 Y N -0.028 120.323 120.300 0.085 0.000 2.526 105 Y HA 0.253 4.803 4.550 0.000 0.000 0.328 105 Y C 1.043 176.972 175.900 0.048 0.000 0.995 105 Y CA -0.462 57.677 58.100 0.065 0.000 1.304 105 Y CB 1.567 40.064 38.460 0.062 0.000 1.096 105 Y HN 0.888 nan 8.280 nan 0.000 0.499 106 E N 2.107 122.391 120.200 0.141 0.000 2.075 106 E HA 0.500 4.851 4.350 0.000 0.000 0.190 106 E C 0.923 177.573 176.600 0.084 0.000 0.969 106 E CA 0.968 57.421 56.400 0.088 0.000 0.815 106 E CB 0.270 30.000 29.700 0.051 0.000 0.776 106 E HN 0.674 nan 8.360 nan 0.000 0.457 107 A N -1.460 121.411 122.820 0.086 0.000 3.411 107 A HA 0.553 4.873 4.320 0.000 0.000 0.238 107 A C 1.131 178.753 177.584 0.063 0.000 1.140 107 A CA 0.528 52.604 52.037 0.064 0.000 0.980 107 A CB -0.523 18.503 19.000 0.045 0.000 1.371 107 A HN 1.653 nan 8.150 nan 0.000 0.700 108 G N 0.934 109.779 108.800 0.075 0.000 2.176 108 G HA2 -0.187 3.773 3.960 0.000 0.000 0.252 108 G HA3 -0.187 3.773 3.960 0.000 0.000 0.252 108 G C 0.092 175.042 174.900 0.082 0.000 1.024 108 G CA 0.760 45.899 45.100 0.066 0.000 0.755 108 G HN 1.760 nan 8.290 nan 0.000 0.507 109 R N -1.692 118.874 120.500 0.111 0.000 2.707 109 R HA 0.738 5.078 4.340 0.000 0.000 0.272 109 R C -0.590 175.820 176.300 0.183 0.000 1.011 109 R CA -0.459 55.711 56.100 0.117 0.000 0.893 109 R CB 1.879 32.219 30.300 0.068 0.000 1.233 109 R HN 0.917 nan 8.270 nan 0.000 0.464 110 V N 0.236 120.259 119.914 0.181 0.000 2.398 110 V HA 0.644 4.765 4.120 0.000 0.000 0.286 110 V C -0.351 175.872 176.094 0.216 0.000 1.026 110 V CA -0.731 61.718 62.300 0.248 0.000 0.868 110 V CB 1.055 33.003 31.823 0.209 0.000 0.982 110 V HN 0.715 nan 8.190 nan 0.000 0.443 111 I N 5.029 125.712 120.570 0.189 0.000 2.389 111 I HA 0.752 4.923 4.170 0.000 0.000 0.288 111 I C 0.741 176.981 176.117 0.205 0.000 0.999 111 I CA -0.362 61.031 61.300 0.154 0.000 1.129 111 I CB 1.819 39.836 38.000 0.029 0.000 1.288 111 I HN 0.856 nan 8.210 nan 0.000 0.444 112 G N 2.554 111.477 108.800 0.205 0.000 2.416 112 G HA2 0.622 4.582 3.960 0.000 0.000 0.329 112 G HA3 0.622 4.582 3.960 0.000 0.000 0.329 112 G C -1.129 173.431 174.900 -0.567 0.000 1.173 112 G CA -0.228 44.772 45.100 -0.166 0.000 0.929 112 G HN 0.711 nan 8.290 nan 0.000 0.475 113 D N 1.352 121.472 120.400 -0.467 0.000 2.454 113 D HA 0.626 5.266 4.640 0.000 0.000 0.247 113 D C -0.464 175.744 176.300 -0.152 0.000 1.129 113 D CA -0.697 53.092 54.000 -0.351 0.000 0.877 113 D CB 0.316 41.000 40.800 -0.194 0.000 1.082 113 D HN 0.427 nan 8.370 nan 0.000 0.537 114 F N 0.588 120.384 119.950 -0.256 0.000 2.443 114 F HA 0.584 5.111 4.527 0.000 0.000 0.335 114 F C 0.586 176.205 175.800 -0.301 0.000 1.104 114 F CA -1.094 56.666 58.000 -0.400 0.000 1.013 114 F CB 2.240 40.937 39.000 -0.506 0.000 1.136 114 F HN 0.076 nan 8.300 nan 0.000 0.470 115 K N 2.345 122.660 120.400 -0.142 0.000 2.345 115 K HA 0.591 4.911 4.320 0.000 0.000 0.255 115 K C -1.281 175.245 176.600 -0.122 0.000 0.934 115 K CA -0.834 55.376 56.287 -0.129 0.000 0.801 115 K CB 2.764 35.189 32.500 -0.124 0.000 1.137 115 K HN 0.441 nan 8.250 nan 0.000 0.424 116 V N 1.898 121.775 119.914 -0.061 0.000 2.656 116 V HA 0.644 4.765 4.120 0.000 0.000 0.307 116 V C -1.384 174.728 176.094 0.029 0.000 1.051 116 V CA -0.589 61.727 62.300 0.027 0.000 0.893 116 V CB 1.890 33.795 31.823 0.136 0.000 0.999 116 V HN 0.459 nan 8.190 nan 0.000 0.426 117 V N 6.018 125.984 119.914 0.086 0.000 2.376 117 V HA 0.753 4.873 4.120 0.000 0.000 0.287 117 V C 0.759 176.945 176.094 0.153 0.000 1.015 117 V CA 0.218 62.579 62.300 0.102 0.000 0.834 117 V CB 1.325 33.209 31.823 0.101 0.000 1.001 117 V HN 1.187 nan 8.190 nan 0.000 0.428 118 G N 3.087 111.980 108.800 0.155 0.000 2.343 118 G HA2 0.699 4.659 3.960 0.000 0.000 0.319 118 G HA3 0.699 4.659 3.960 0.000 0.000 0.319 118 G C -0.199 174.849 174.900 0.248 0.000 1.126 118 G CA -0.171 45.070 45.100 0.234 0.000 0.889 118 G HN 0.766 nan 8.290 nan 0.000 0.457 119 T N -1.398 113.280 114.554 0.208 0.000 2.864 119 T HA 0.607 4.957 4.350 0.000 0.000 0.299 119 T C 0.874 175.540 174.700 -0.058 0.000 1.166 119 T CA 0.247 62.416 62.100 0.115 0.000 1.007 119 T CB 1.590 70.499 68.868 0.068 0.000 1.219 119 T HN 2.116 nan 8.240 nan 0.000 0.506 120 G N 0.392 109.191 108.800 -0.002 0.000 2.166 120 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 120 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 120 G C -0.175 174.649 174.900 -0.128 0.000 0.986 120 G CA -0.002 45.051 45.100 -0.078 0.000 0.683 120 G HN 0.780 nan 8.290 nan 0.000 0.527 121 F N 1.662 121.654 119.950 0.070 0.000 2.444 121 F HA 0.435 4.963 4.527 0.001 0.000 0.360 121 F C -1.176 174.747 175.800 0.204 0.000 1.106 121 F CA -2.088 55.962 58.000 0.082 0.000 1.170 121 F CB 0.885 39.866 39.000 -0.032 0.000 1.113 121 F HN -0.090 nan 8.300 nan 0.000 0.521 122 P HA 0.162 nan 4.420 nan 0.000 0.272 122 P C 0.812 178.305 177.300 0.321 0.000 1.230 122 P CA 0.157 63.397 63.100 0.234 0.000 0.788 122 P CB 0.539 32.332 31.700 0.155 0.000 0.949 123 E N 1.177 121.483 120.200 0.178 0.000 2.118 123 E HA -0.228 4.123 4.350 0.000 0.000 0.195 123 E C 0.888 177.592 176.600 0.173 0.000 0.992 123 E CA 2.002 58.461 56.400 0.097 0.000 0.804 123 E CB -1.558 28.146 29.700 0.007 0.000 0.741 123 E HN 0.795 nan 8.360 nan 0.000 0.458 124 D N -0.586 119.906 120.400 0.153 0.000 2.434 124 D HA 0.227 4.867 4.640 0.000 0.000 0.232 124 D C 0.487 176.859 176.300 0.121 0.000 1.166 124 D CA 0.325 54.401 54.000 0.126 0.000 0.830 124 D CB 0.251 41.094 40.800 0.072 0.000 0.960 124 D HN 0.230 nan 8.370 nan 0.000 0.497 125 S N -0.246 115.571 115.700 0.194 0.000 2.562 125 S HA 0.044 4.514 4.470 0.000 0.000 0.281 125 S C 1.625 176.127 174.600 -0.163 0.000 1.333 125 S CA -0.721 57.492 58.200 0.022 0.000 1.052 125 S CB 0.916 64.124 63.200 0.014 0.000 0.884 125 S HN 0.096 nan 8.310 nan 0.000 0.506 126 V N 6.570 126.263 119.914 -0.367 0.000 2.370 126 V HA -0.268 3.852 4.120 0.000 0.000 0.252 126 V C 2.104 177.917 176.094 -0.469 0.000 1.068 126 V CA 2.427 64.451 62.300 -0.460 0.000 1.061 126 V CB -1.403 29.949 31.823 -0.786 0.000 0.656 126 V HN 0.961 nan 8.190 nan 0.000 0.455 127 I N -2.362 117.814 120.570 -0.656 0.000 2.567 127 I HA -0.157 4.014 4.170 0.000 0.000 0.257 127 I C 1.861 177.649 176.117 -0.548 0.000 1.184 127 I CA 1.822 62.710 61.300 -0.687 0.000 1.451 127 I CB -0.587 36.829 38.000 -0.973 0.000 1.089 127 I HN 0.216 nan 8.210 nan 0.000 0.441 128 F N 0.291 120.163 119.950 -0.130 0.000 2.660 128 F HA 0.225 4.752 4.527 0.000 0.000 0.302 128 F C 1.992 177.751 175.800 -0.068 0.000 1.103 128 F CA -0.111 57.847 58.000 -0.070 0.000 1.340 128 F CB 0.115 39.089 39.000 -0.043 0.000 1.048 128 F HN -0.015 nan 8.300 nan 0.000 0.551 129 T N -1.106 113.455 114.554 0.011 0.000 2.969 129 T HA 0.169 4.520 4.350 0.000 0.000 0.250 129 T C 1.282 175.970 174.700 -0.020 0.000 1.021 129 T CA 1.374 63.474 62.100 0.001 0.000 1.003 129 T CB -0.226 68.625 68.868 -0.028 0.000 1.040 129 T HN 0.410 nan 8.240 nan 0.000 0.492 130 D N 0.488 120.863 120.400 -0.042 0.000 2.839 130 D HA -0.160 4.480 4.640 0.000 0.000 0.194 130 D C 1.153 177.416 176.300 -0.061 0.000 0.988 130 D CA 1.137 55.119 54.000 -0.031 0.000 1.009 130 D CB -1.999 38.798 40.800 -0.004 0.000 1.067 130 D HN 0.307 nan 8.370 nan 0.000 0.444 131 K N -0.457 119.890 120.400 -0.089 0.000 2.365 131 K HA 0.314 4.635 4.320 0.000 0.000 0.197 131 K C 1.175 177.696 176.600 -0.131 0.000 1.042 131 K CA 0.196 56.427 56.287 -0.092 0.000 0.987 131 K CB -0.167 32.288 32.500 -0.076 0.000 0.779 131 K HN 0.765 nan 8.250 nan 0.000 0.484 132 I N 2.980 123.438 120.570 -0.187 0.000 2.581 132 I HA -0.046 4.124 4.170 0.000 0.000 0.285 132 I C 1.662 177.489 176.117 -0.483 0.000 1.129 132 I CA 0.127 61.269 61.300 -0.263 0.000 1.397 132 I CB 0.372 38.172 38.000 -0.332 0.000 1.399 132 I HN 0.030 nan 8.210 nan 0.000 0.537 133 I N 4.250 124.593 120.570 -0.378 0.000 3.854 133 I HA 0.278 4.448 4.170 0.000 0.000 0.312 133 I C 0.633 176.492 176.117 -0.430 0.000 1.273 133 I CA -0.068 60.995 61.300 -0.395 0.000 1.298 133 I CB 0.077 37.987 38.000 -0.150 0.000 1.071 133 I HN 0.645 nan 8.210 nan 0.000 0.428 134 R N 1.049 121.392 120.500 -0.261 0.000 2.765 134 R HA 0.488 4.829 4.340 0.000 0.000 0.277 134 R C -1.343 175.143 176.300 0.310 0.000 1.028 134 R CA -0.460 55.687 56.100 0.077 0.000 0.860 134 R CB 0.557 30.931 30.300 0.124 0.000 1.270 134 R HN 0.100 nan 8.270 nan 0.000 0.484 135 S N 0.892 116.838 115.700 0.410 0.000 2.565 135 S HA 0.572 5.042 4.470 0.000 0.000 0.290 135 S C -0.532 174.144 174.600 0.125 0.000 1.150 135 S CA -1.037 57.321 58.200 0.263 0.000 1.058 135 S CB 1.232 64.571 63.200 0.232 0.000 1.032 135 S HN 0.582 nan 8.310 nan 0.000 0.510 136 N N 0.442 119.160 118.700 0.031 0.000 2.502 136 N HA 0.620 5.360 4.740 0.000 0.000 0.280 136 N C -0.114 175.365 175.510 -0.051 0.000 1.223 136 N CA -0.625 52.445 53.050 0.033 0.000 0.966 136 N CB 1.209 39.746 38.487 0.084 0.000 1.203 136 N HN 0.892 nan 8.380 nan 0.000 0.565 137 A N -0.076 122.718 122.820 -0.044 0.000 2.366 137 A HA 0.508 4.828 4.320 0.000 0.000 0.249 137 A C 0.375 177.849 177.584 -0.184 0.000 1.084 137 A CA 0.022 51.962 52.037 -0.161 0.000 0.794 137 A CB -0.168 18.792 19.000 -0.067 0.000 1.034 137 A HN 0.712 nan 8.150 nan 0.000 0.491 138 T N -2.268 112.095 114.554 -0.319 0.000 2.896 138 T HA 0.633 4.984 4.350 0.000 0.000 0.297 138 T C -0.978 173.630 174.700 -0.153 0.000 1.108 138 T CA -0.691 61.263 62.100 -0.244 0.000 1.004 138 T CB 1.402 70.008 68.868 -0.436 0.000 1.159 138 T HN 0.761 nan 8.240 nan 0.000 0.499 139 V N 1.495 121.409 119.914 -0.001 0.000 2.409 139 V HA 0.448 4.568 4.120 0.000 0.000 0.290 139 V C 0.019 176.174 176.094 0.102 0.000 1.017 139 V CA -0.780 61.586 62.300 0.109 0.000 0.841 139 V CB 1.161 33.126 31.823 0.235 0.000 1.003 139 V HN 1.049 nan 8.190 nan 0.000 0.426 140 E N 3.326 123.545 120.200 0.033 0.000 2.313 140 E HA 0.279 4.629 4.350 0.000 0.000 0.276 140 E C -0.668 176.032 176.600 0.167 0.000 1.031 140 E CA -0.544 55.935 56.400 0.132 0.000 0.857 140 E CB 0.810 30.529 29.700 0.031 0.000 1.040 140 E HN 0.820 nan 8.360 nan 0.000 0.408 141 H N 4.411 123.550 119.070 0.115 0.000 2.552 141 H HA 0.386 4.942 4.556 0.000 0.000 0.311 141 H C -1.171 174.111 175.328 -0.077 0.000 1.071 141 H CA -0.557 55.485 56.048 -0.009 0.000 1.307 141 H CB 0.496 30.317 29.762 0.097 0.000 1.416 141 H HN 0.356 nan 8.280 nan 0.000 0.464 142 L N 6.955 127.892 121.223 -0.477 0.000 2.341 142 L HA 0.351 4.691 4.340 0.000 0.000 0.278 142 L C -0.625 176.012 176.870 -0.388 0.000 1.005 142 L CA -0.786 53.871 54.840 -0.305 0.000 0.818 142 L CB 1.365 43.267 42.059 -0.262 0.000 1.259 142 L HN 0.797 nan 8.230 nan 0.000 0.418 143 H N 2.633 121.524 119.070 -0.299 0.000 2.996 143 H HA 0.565 5.121 4.556 0.000 0.000 0.368 143 H C -3.216 171.996 175.328 -0.194 0.000 1.185 143 H CA -2.465 53.428 56.048 -0.258 0.000 1.160 143 H CB 2.319 31.985 29.762 -0.158 0.000 1.820 143 H HN 0.229 nan 8.280 nan 0.000 0.547 144 P HA 0.220 nan 4.420 nan 0.000 0.282 144 P C -0.429 176.715 177.300 -0.259 0.000 1.249 144 P CA -0.640 62.252 63.100 -0.346 0.000 0.806 144 P CB 1.495 33.025 31.700 -0.284 0.000 0.984 145 M N 2.423 121.891 119.600 -0.221 0.000 2.065 145 M HA 0.421 4.901 4.480 0.000 0.000 0.308 145 M C 0.167 176.449 176.300 -0.029 0.000 0.939 145 M CA 0.055 55.298 55.300 -0.095 0.000 0.890 145 M CB -0.173 32.368 32.600 -0.098 0.000 1.383 145 M HN 0.683 nan 8.290 nan 0.000 0.381 146 G N 2.497 111.290 108.800 -0.012 0.000 2.370 146 G HA2 -0.161 3.799 3.960 0.000 0.000 0.295 146 G HA3 -0.161 3.799 3.960 0.000 0.000 0.295 146 G C 0.225 175.136 174.900 0.017 0.000 1.045 146 G CA 1.009 46.115 45.100 0.011 0.000 1.199 146 G HN 1.304 nan 8.290 nan 0.000 0.513 147 D N -2.729 117.683 120.400 0.021 0.000 3.324 147 D HA -0.286 4.354 4.640 0.000 0.000 0.183 147 D C 2.230 178.572 176.300 0.070 0.000 1.646 147 D CA 3.213 57.244 54.000 0.052 0.000 2.139 147 D CB -1.645 39.161 40.800 0.010 0.000 1.346 147 D HN 2.297 nan 8.370 nan 0.000 0.405 148 N N -0.955 117.765 118.700 0.034 0.000 2.282 148 N HA 0.479 5.219 4.740 0.000 0.000 0.185 148 N C 0.768 176.308 175.510 0.052 0.000 1.099 148 N CA 1.352 54.391 53.050 -0.017 0.000 0.878 148 N CB 1.036 39.457 38.487 -0.110 0.000 0.993 148 N HN 1.250 nan 8.380 nan 0.000 0.481 149 V N 0.967 120.935 119.914 0.091 0.000 2.588 149 V HA 0.596 4.717 4.120 0.000 0.000 0.304 149 V C -1.237 174.832 176.094 -0.040 0.000 1.042 149 V CA -0.864 61.481 62.300 0.075 0.000 0.877 149 V CB 1.654 33.495 31.823 0.030 0.000 0.996 149 V HN 0.380 nan 8.190 nan 0.000 0.425 150 L N 5.579 126.803 121.223 0.002 0.000 2.313 150 L HA 0.650 4.991 4.340 0.000 0.000 0.283 150 L C -0.298 176.438 176.870 -0.223 0.000 1.013 150 L CA -0.037 54.709 54.840 -0.156 0.000 0.816 150 L CB 1.896 43.940 42.059 -0.026 0.000 1.236 150 L HN 0.476 nan 8.230 nan 0.000 0.419 151 V N 3.731 123.419 119.914 -0.378 0.000 2.427 151 V HA 0.825 4.945 4.120 0.000 0.000 0.286 151 V C 0.558 176.614 176.094 -0.063 0.000 1.034 151 V CA -0.505 61.609 62.300 -0.309 0.000 0.893 151 V CB 1.261 32.859 31.823 -0.375 0.000 0.982 151 V HN 0.858 nan 8.190 nan 0.000 0.452 152 G N 2.028 110.869 108.800 0.068 0.000 2.481 152 G HA2 0.641 4.602 3.960 0.000 0.000 0.315 152 G HA3 0.641 4.602 3.960 0.000 0.000 0.315 152 G C -0.975 174.024 174.900 0.165 0.000 1.231 152 G CA -0.557 44.633 45.100 0.148 0.000 0.968 152 G HN 0.757 nan 8.290 nan 0.000 0.482 153 S N -0.028 115.787 115.700 0.193 0.000 2.572 153 S HA 0.791 5.261 4.470 0.000 0.000 0.274 153 S C -1.354 173.351 174.600 0.175 0.000 1.150 153 S CA -0.806 57.450 58.200 0.093 0.000 0.944 153 S CB 0.566 63.802 63.200 0.060 0.000 1.071 153 S HN 1.353 nan 8.310 nan 0.000 0.479 154 F N 1.948 121.886 119.950 -0.020 0.000 2.650 154 F HA 0.879 5.406 4.527 0.001 0.000 0.310 154 F C -0.565 175.122 175.800 -0.189 0.000 1.112 154 F CA -1.022 56.927 58.000 -0.085 0.000 0.986 154 F CB 0.708 39.653 39.000 -0.092 0.000 1.285 154 F HN 0.673 nan 8.300 nan 0.000 0.440 155 A N 3.309 126.097 122.820 -0.053 0.000 2.293 155 A HA 0.916 5.237 4.320 0.000 0.000 0.302 155 A C -0.584 176.860 177.584 -0.233 0.000 1.119 155 A CA -0.811 51.083 52.037 -0.238 0.000 0.823 155 A CB 1.215 20.099 19.000 -0.193 0.000 1.097 155 A HN 1.008 nan 8.150 nan 0.000 0.491 156 R N -0.587 119.554 120.500 -0.599 0.000 2.707 156 R HA 0.618 4.958 4.340 0.000 0.000 0.272 156 R C -1.120 174.814 176.300 -0.611 0.000 1.011 156 R CA -0.008 55.685 56.100 -0.678 0.000 0.893 156 R CB 2.113 31.772 30.300 -1.069 0.000 1.233 156 R HN 0.943 nan 8.270 nan 0.000 0.464 157 T N -0.454 113.893 114.554 -0.345 0.000 2.893 157 T HA 0.588 4.938 4.350 0.000 0.000 0.291 157 T C -0.740 173.889 174.700 -0.118 0.000 1.028 157 T CA -0.632 61.413 62.100 -0.092 0.000 0.995 157 T CB 0.981 69.923 68.868 0.125 0.000 1.051 157 T HN 0.235 nan 8.240 nan 0.000 0.470 158 F N 1.099 121.239 119.950 0.317 0.000 2.421 158 F HA 0.585 5.112 4.527 0.000 0.000 0.337 158 F C 1.061 176.985 175.800 0.206 0.000 1.105 158 F CA -0.787 57.379 58.000 0.277 0.000 1.049 158 F CB 1.863 41.063 39.000 0.334 0.000 1.139 158 F HN 0.550 nan 8.300 nan 0.000 0.479 159 S N 3.273 119.118 115.700 0.241 0.000 2.565 159 S HA 0.582 5.052 4.470 0.000 0.000 0.274 159 S C -0.251 174.343 174.600 -0.010 0.000 1.309 159 S CA -0.649 57.542 58.200 -0.015 0.000 1.043 159 S CB 0.545 63.696 63.200 -0.082 0.000 0.939 159 S HN 0.359 nan 8.310 nan 0.000 0.504 160 L N 2.410 123.581 121.223 -0.085 0.000 2.334 160 L HA 0.527 4.867 4.340 0.000 0.000 0.270 160 L C 1.751 178.570 176.870 -0.085 0.000 1.018 160 L CA -0.862 53.940 54.840 -0.064 0.000 0.811 160 L CB 0.726 42.766 42.059 -0.030 0.000 1.271 160 L HN 0.633 nan 8.230 nan 0.000 0.443 161 R N 0.811 121.266 120.500 -0.074 0.000 2.105 161 R HA -0.183 4.157 4.340 0.000 0.000 0.239 161 R C 1.276 177.547 176.300 -0.048 0.000 1.135 161 R CA 2.157 58.221 56.100 -0.059 0.000 0.967 161 R CB -0.056 30.215 30.300 -0.049 0.000 0.861 161 R HN 0.892 nan 8.270 nan 0.000 0.442 162 D N -1.806 118.568 120.400 -0.043 0.000 2.378 162 D HA 0.016 4.656 4.640 0.000 0.000 0.227 162 D C 1.083 177.358 176.300 -0.042 0.000 1.012 162 D CA 0.948 54.930 54.000 -0.031 0.000 0.905 162 D CB 0.106 40.897 40.800 -0.016 0.000 0.895 162 D HN 0.394 nan 8.370 nan 0.000 0.532 163 G N -1.272 107.482 108.800 -0.076 0.000 2.195 163 G HA2 -0.178 3.783 3.960 0.000 0.000 0.246 163 G HA3 -0.178 3.783 3.960 0.000 0.000 0.246 163 G C 0.697 175.483 174.900 -0.191 0.000 0.984 163 G CA 0.093 45.125 45.100 -0.114 0.000 0.633 163 G HN 0.808 nan 8.290 nan 0.000 0.525 164 G N -0.968 107.750 108.800 -0.136 0.000 2.508 164 G HA2 0.572 4.532 3.960 0.000 0.000 0.278 164 G HA3 0.572 4.532 3.960 0.000 0.000 0.278 164 G C -0.543 174.192 174.900 -0.275 0.000 1.389 164 G CA -0.598 44.441 45.100 -0.101 0.000 1.050 164 G HN 0.404 nan 8.290 nan 0.000 0.522 165 Y N -2.156 118.222 120.300 0.130 0.000 2.512 165 Y HA 0.467 5.017 4.550 0.000 0.000 0.348 165 Y C -1.117 174.957 175.900 0.290 0.000 0.990 165 Y CA -0.693 57.516 58.100 0.182 0.000 1.033 165 Y CB 2.480 41.015 38.460 0.125 0.000 1.259 165 Y HN 0.495 nan 8.280 nan 0.000 0.461 166 Y N 2.786 123.313 120.300 0.379 0.000 2.331 166 Y HA 0.628 5.178 4.550 0.000 0.000 0.334 166 Y C -0.528 175.661 175.900 0.482 0.000 0.960 166 Y CA -1.221 57.115 58.100 0.394 0.000 1.130 166 Y CB 1.323 40.018 38.460 0.392 0.000 1.164 166 Y HN 0.577 nan 8.280 nan 0.000 0.458 167 S N 6.262 121.991 115.700 0.048 0.000 2.600 167 S HA 0.925 5.395 4.470 0.000 0.000 0.300 167 S C -1.114 173.425 174.600 -0.101 0.000 1.087 167 S CA -0.565 57.619 58.200 -0.026 0.000 0.965 167 S CB 1.952 65.128 63.200 -0.039 0.000 1.089 167 S HN 0.755 nan 8.310 nan 0.000 0.496 168 F N -1.313 118.395 119.950 -0.403 0.000 2.686 168 F HA 0.863 5.391 4.527 0.000 0.000 0.311 168 F C -1.758 173.796 175.800 -0.409 0.000 1.128 168 F CA -1.334 56.332 58.000 -0.556 0.000 0.946 168 F CB 0.969 39.237 39.000 -1.220 0.000 1.336 168 F HN 0.492 nan 8.300 nan 0.000 0.457 169 V N 1.678 121.409 119.914 -0.305 0.000 2.864 169 V HA 0.796 4.917 4.120 0.000 0.000 0.314 169 V C -0.909 174.992 176.094 -0.322 0.000 1.073 169 V CA -0.926 61.161 62.300 -0.355 0.000 0.956 169 V CB 1.915 33.602 31.823 -0.226 0.000 1.023 169 V HN 0.785 nan 8.190 nan 0.000 0.435 170 V N 1.900 121.509 119.914 -0.508 0.000 2.686 170 V HA 0.536 4.656 4.120 0.000 0.000 0.306 170 V C -1.252 174.628 176.094 -0.357 0.000 1.065 170 V CA -0.603 61.401 62.300 -0.492 0.000 0.894 170 V CB 2.156 33.364 31.823 -1.025 0.000 1.004 170 V HN 0.895 nan 8.190 nan 0.000 0.424 171 D N 2.582 122.906 120.400 -0.128 0.000 2.502 171 D HA 0.578 5.218 4.640 0.000 0.000 0.249 171 D C -0.759 175.603 176.300 0.103 0.000 1.092 171 D CA -0.136 53.864 54.000 -0.002 0.000 0.839 171 D CB 2.361 43.181 40.800 0.033 0.000 1.264 171 D HN 0.508 nan 8.370 nan 0.000 0.511 172 S N 1.067 116.870 115.700 0.172 0.000 2.536 172 S HA 0.430 4.900 4.470 0.000 0.000 0.298 172 S C -0.598 174.191 174.600 0.315 0.000 1.083 172 S CA -0.661 57.685 58.200 0.244 0.000 0.995 172 S CB 2.167 65.522 63.200 0.259 0.000 1.058 172 S HN 0.385 nan 8.310 nan 0.000 0.488 173 H N 1.555 120.714 119.070 0.148 0.000 2.906 173 H HA 0.345 4.901 4.556 0.001 0.000 0.324 173 H C -1.232 174.205 175.328 0.182 0.000 0.973 173 H CA -0.433 55.703 56.048 0.147 0.000 1.321 173 H CB 1.135 30.974 29.762 0.128 0.000 1.535 173 H HN 0.394 nan 8.280 nan 0.000 0.518 174 M N 3.263 122.977 119.600 0.191 0.000 2.061 174 M HA 0.108 4.589 4.480 0.000 0.000 0.346 174 M C -0.480 175.974 176.300 0.256 0.000 1.112 174 M CA -0.475 54.958 55.300 0.220 0.000 1.021 174 M CB 0.698 33.440 32.600 0.236 0.000 1.530 174 M HN 0.477 nan 8.290 nan 0.000 0.437 175 H N 2.837 121.980 119.070 0.122 0.000 2.594 175 H HA 0.441 4.997 4.556 0.000 0.000 0.304 175 H C -1.587 173.783 175.328 0.069 0.000 1.068 175 H CA -0.156 55.982 56.048 0.149 0.000 1.308 175 H CB 0.547 30.383 29.762 0.124 0.000 1.409 175 H HN 0.459 nan 8.280 nan 0.000 0.460 176 F N 3.804 123.656 119.950 -0.162 0.000 2.415 176 F HA 0.296 4.823 4.527 0.000 0.000 0.348 176 F C 1.516 177.229 175.800 -0.145 0.000 1.119 176 F CA 0.023 57.978 58.000 -0.075 0.000 1.069 176 F CB 1.335 40.231 39.000 -0.172 0.000 1.124 176 F HN 0.746 nan 8.300 nan 0.000 0.472 177 K N 1.989 122.472 120.400 0.138 0.000 1.991 177 K HA 0.153 4.473 4.320 0.000 0.000 0.212 177 K C 0.972 177.613 176.600 0.067 0.000 1.049 177 K CA 1.765 58.120 56.287 0.114 0.000 0.932 177 K CB -1.129 31.450 32.500 0.132 0.000 0.717 177 K HN 0.816 nan 8.250 nan 0.000 0.441 178 S N -0.206 115.531 115.700 0.062 0.000 2.524 178 S HA 0.662 5.132 4.470 0.000 0.000 0.227 178 S C 0.054 174.627 174.600 -0.045 0.000 1.304 178 S CA -0.110 58.097 58.200 0.012 0.000 1.185 178 S CB 0.330 63.545 63.200 0.024 0.000 1.104 178 S HN 1.277 nan 8.310 nan 0.000 0.475 179 A N 1.688 124.445 122.820 -0.105 0.000 2.573 179 A HA 0.475 4.795 4.320 0.000 0.000 0.266 179 A C 1.521 178.989 177.584 -0.194 0.000 1.007 179 A CA 1.351 53.251 52.037 -0.227 0.000 0.878 179 A CB -1.790 17.113 19.000 -0.162 0.000 0.886 179 A HN 2.593 nan 8.150 nan 0.000 0.507 180 I N 1.152 121.568 120.570 -0.258 0.000 5.592 180 I HA -0.158 4.012 4.170 0.000 0.000 0.126 180 I C -0.034 175.466 176.117 -1.029 0.000 1.815 180 I CA 1.610 62.628 61.300 -0.471 0.000 2.037 180 I CB -2.775 35.036 38.000 -0.314 0.000 3.364 180 I HN 1.490 nan 8.210 nan 0.000 0.169 181 H N -1.084 117.812 119.070 -0.290 0.000 3.188 181 H HA 0.534 5.090 4.556 0.000 0.000 0.325 181 H C -2.110 173.105 175.328 -0.188 0.000 1.033 181 H CA -0.638 55.231 56.048 -0.299 0.000 1.443 181 H CB 1.471 31.032 29.762 -0.335 0.000 1.968 181 H HN 0.335 nan 8.280 nan 0.000 0.449 182 P HA -0.011 nan 4.420 nan 0.000 0.205 182 P C 1.492 178.756 177.300 -0.061 0.000 1.105 182 P CA 0.723 63.786 63.100 -0.061 0.000 0.925 182 P CB 0.298 31.952 31.700 -0.077 0.000 0.765 183 S N 0.599 116.255 115.700 -0.074 0.000 2.447 183 S HA -0.081 4.389 4.470 0.000 0.000 0.233 183 S C 1.965 176.572 174.600 0.013 0.000 1.006 183 S CA 1.236 59.382 58.200 -0.091 0.000 0.957 183 S CB -1.432 61.691 63.200 -0.128 0.000 0.773 183 S HN 0.345 nan 8.310 nan 0.000 0.507 184 I N -2.515 118.059 120.570 0.007 0.000 3.708 184 I HA 0.299 4.469 4.170 0.000 0.000 0.302 184 I C 2.096 178.149 176.117 -0.106 0.000 1.255 184 I CA -0.004 61.288 61.300 -0.014 0.000 1.362 184 I CB -0.277 37.670 38.000 -0.087 0.000 1.100 184 I HN 0.123 nan 8.210 nan 0.000 0.434 185 L N 1.709 122.876 121.223 -0.092 0.000 2.056 185 L HA -0.155 4.185 4.340 0.000 0.000 0.207 185 L C 2.997 179.834 176.870 -0.055 0.000 1.078 185 L CA 2.070 56.858 54.840 -0.087 0.000 0.749 185 L CB -0.521 41.524 42.059 -0.025 0.000 0.901 185 L HN 0.545 nan 8.230 nan 0.000 0.433 186 Q N 0.166 119.942 119.800 -0.039 0.000 2.320 186 Q HA 0.148 4.488 4.340 0.000 0.000 0.201 186 Q C 0.741 176.732 176.000 -0.014 0.000 0.910 186 Q CA 0.623 56.408 55.803 -0.030 0.000 0.946 186 Q CB -1.690 27.026 28.738 -0.037 0.000 1.062 186 Q HN 0.675 nan 8.270 nan 0.000 0.503 187 N N 0.123 118.824 118.700 0.002 0.000 2.441 187 N HA 0.356 5.096 4.740 0.000 0.000 0.251 187 N C 1.408 176.922 175.510 0.006 0.000 1.242 187 N CA 0.029 53.104 53.050 0.040 0.000 0.898 187 N CB 0.397 38.921 38.487 0.061 0.000 1.100 187 N HN 0.552 nan 8.380 nan 0.000 0.443 188 G N -1.073 107.738 108.800 0.019 0.000 2.650 188 G HA2 0.449 4.409 3.960 0.000 0.000 0.214 188 G HA3 0.449 4.409 3.960 0.000 0.000 0.214 188 G C 0.826 175.717 174.900 -0.015 0.000 1.136 188 G CA 1.311 46.413 45.100 0.004 0.000 0.789 188 G HN 1.192 nan 8.290 nan 0.000 0.536 189 G N -0.491 108.282 108.800 -0.045 0.000 2.677 189 G HA2 0.578 4.538 3.960 0.000 0.000 0.283 189 G HA3 0.578 4.538 3.960 0.000 0.000 0.283 189 G C -3.001 171.778 174.900 -0.201 0.000 1.221 189 G CA -0.572 44.474 45.100 -0.090 0.000 0.851 189 G HN 0.020 nan 8.290 nan 0.000 0.504 190 P HA 0.442 nan 4.420 nan 0.000 0.272 190 P C -0.812 176.031 177.300 -0.762 0.000 1.240 190 P CA -0.130 62.552 63.100 -0.697 0.000 0.791 190 P CB 1.185 32.146 31.700 -1.231 0.000 0.978 191 M N 1.486 120.624 119.600 -0.770 0.000 2.363 191 M HA 0.465 4.945 4.480 0.000 0.000 0.343 191 M C -1.266 174.420 176.300 -1.022 0.000 1.165 191 M CA -0.558 54.287 55.300 -0.759 0.000 1.046 191 M CB 0.338 32.676 32.600 -0.437 0.000 1.648 191 M HN 0.135 nan 8.290 nan 0.000 0.452 192 F N 2.869 122.405 119.950 -0.689 0.000 2.436 192 F HA 0.737 5.265 4.527 0.000 0.000 0.340 192 F C 0.113 175.453 175.800 -0.766 0.000 1.113 192 F CA -0.868 56.658 58.000 -0.790 0.000 1.022 192 F CB 1.473 39.734 39.000 -1.232 0.000 1.128 192 F HN 0.645 nan 8.300 nan 0.000 0.466 193 A N 4.149 126.813 122.820 -0.260 0.000 2.285 193 A HA 0.526 4.847 4.320 0.000 0.000 0.310 193 A C -1.231 176.365 177.584 0.021 0.000 1.266 193 A CA -0.514 51.416 52.037 -0.178 0.000 0.832 193 A CB 0.039 18.876 19.000 -0.272 0.000 1.163 193 A HN 0.677 nan 8.150 nan 0.000 0.499 194 F N 3.514 123.533 119.950 0.116 0.000 2.456 194 F HA 0.564 5.092 4.527 0.000 0.000 0.358 194 F C 0.499 176.328 175.800 0.049 0.000 1.095 194 F CA 0.264 58.352 58.000 0.148 0.000 1.216 194 F CB 0.565 39.725 39.000 0.267 0.000 1.125 194 F HN 0.578 nan 8.300 nan 0.000 0.549 195 R N 5.780 125.789 120.500 -0.818 0.000 2.744 195 R HA 0.630 4.970 4.340 0.000 0.000 0.279 195 R C -1.135 174.697 176.300 -0.779 0.000 0.977 195 R CA -1.205 54.522 56.100 -0.622 0.000 0.906 195 R CB 2.741 32.818 30.300 -0.371 0.000 1.197 195 R HN 0.823 nan 8.270 nan 0.000 0.463 196 R N -0.489 119.796 120.500 -0.360 0.000 2.739 196 R HA 0.682 5.022 4.340 0.000 0.000 0.271 196 R C -1.136 175.209 176.300 0.074 0.000 1.010 196 R CA -0.946 55.070 56.100 -0.139 0.000 0.897 196 R CB 1.546 31.815 30.300 -0.052 0.000 1.236 196 R HN 0.382 nan 8.270 nan 0.000 0.466 197 V N -1.994 117.987 119.914 0.111 0.000 3.040 197 V HA 0.646 4.766 4.120 0.000 0.000 0.312 197 V C -0.904 175.288 176.094 0.164 0.000 1.115 197 V CA -0.941 61.453 62.300 0.157 0.000 0.998 197 V CB 2.295 34.218 31.823 0.167 0.000 1.042 197 V HN 0.814 nan 8.190 nan 0.000 0.433 198 E N 1.522 121.812 120.200 0.149 0.000 2.176 198 E HA 0.539 4.889 4.350 0.000 0.000 0.267 198 E C -1.132 175.494 176.600 0.043 0.000 0.893 198 E CA -0.299 56.168 56.400 0.112 0.000 0.761 198 E CB 2.517 32.290 29.700 0.121 0.000 1.133 198 E HN 0.876 nan 8.360 nan 0.000 0.409 199 E N 1.951 122.145 120.200 -0.009 0.000 2.183 199 E HA 0.426 4.776 4.350 0.000 0.000 0.271 199 E C -0.740 175.665 176.600 -0.324 0.000 0.919 199 E CA -0.691 55.539 56.400 -0.284 0.000 0.781 199 E CB 1.333 30.804 29.700 -0.381 0.000 1.140 199 E HN 0.120 nan 8.360 nan 0.000 0.402 200 L N 3.947 124.905 121.223 -0.441 0.000 2.529 200 L HA 0.278 4.618 4.340 0.000 0.000 0.246 200 L C -0.996 175.792 176.870 -0.136 0.000 1.394 200 L CA -0.478 54.242 54.840 -0.201 0.000 0.906 200 L CB -0.057 41.965 42.059 -0.063 0.000 1.170 200 L HN 0.458 nan 8.230 nan 0.000 0.501 201 H N -0.323 118.654 119.070 -0.156 0.000 2.499 201 H HA 0.597 5.153 4.556 0.000 0.000 0.340 201 H C 0.797 176.057 175.328 -0.113 0.000 1.148 201 H CA -0.467 55.453 56.048 -0.215 0.000 1.215 201 H CB 2.127 31.588 29.762 -0.502 0.000 1.529 201 H HN 0.362 nan 8.280 nan 0.000 0.510 202 S N 0.205 115.929 115.700 0.039 0.000 2.604 202 S HA 0.036 4.506 4.470 0.000 0.000 0.235 202 S C 0.893 175.481 174.600 -0.019 0.000 1.043 202 S CA 0.292 58.500 58.200 0.014 0.000 0.997 202 S CB 0.501 63.703 63.200 0.003 0.000 0.956 202 S HN 0.857 nan 8.310 nan 0.000 0.535 203 N N -0.555 118.103 118.700 -0.071 0.000 2.940 203 N HA -0.204 4.537 4.740 0.000 0.000 0.188 203 N C 0.527 175.949 175.510 -0.146 0.000 1.042 203 N CA 1.477 54.452 53.050 -0.125 0.000 1.014 203 N CB -1.461 36.976 38.487 -0.083 0.000 0.981 203 N HN 0.470 nan 8.380 nan 0.000 0.565 204 T N -0.660 113.834 114.554 -0.100 0.000 2.954 204 T HA 0.328 4.678 4.350 0.000 0.000 0.252 204 T C -0.290 174.368 174.700 -0.070 0.000 0.983 204 T CA 1.387 63.435 62.100 -0.087 0.000 0.941 204 T CB 0.376 69.210 68.868 -0.057 0.000 1.141 204 T HN 0.484 nan 8.240 nan 0.000 0.500 205 E N 0.942 121.108 120.200 -0.056 0.000 2.260 205 E HA 0.660 5.010 4.350 0.000 0.000 0.266 205 E C -1.665 174.932 176.600 -0.005 0.000 0.887 205 E CA -0.615 55.768 56.400 -0.028 0.000 0.777 205 E CB 1.151 30.846 29.700 -0.009 0.000 1.205 205 E HN 0.234 nan 8.360 nan 0.000 0.414 206 L N 1.174 122.399 121.223 0.002 0.000 2.334 206 L HA 0.904 5.245 4.340 0.000 0.000 0.276 206 L C 0.679 177.648 176.870 0.165 0.000 1.014 206 L CA -0.523 54.364 54.840 0.077 0.000 0.815 206 L CB 2.519 44.486 42.059 -0.154 0.000 1.268 206 L HN 0.759 nan 8.230 nan 0.000 0.428 207 G N 2.989 111.964 108.800 0.292 0.000 2.732 207 G HA2 0.705 4.665 3.960 0.000 0.000 0.295 207 G HA3 0.705 4.665 3.960 0.000 0.000 0.295 207 G C -1.343 173.617 174.900 0.100 0.000 1.456 207 G CA -0.373 44.805 45.100 0.131 0.000 1.050 207 G HN 0.631 nan 8.290 nan 0.000 0.525 208 I N -0.600 120.036 120.570 0.110 0.000 2.689 208 I HA 0.838 5.008 4.170 0.000 0.000 0.299 208 I C -1.040 175.105 176.117 0.046 0.000 1.059 208 I CA -1.446 59.910 61.300 0.093 0.000 1.055 208 I CB 2.564 40.671 38.000 0.178 0.000 1.243 208 I HN 0.185 nan 8.210 nan 0.000 0.425 209 V N 3.806 123.743 119.914 0.037 0.000 2.409 209 V HA 0.462 4.582 4.120 0.000 0.000 0.291 209 V C -0.295 175.797 176.094 -0.004 0.000 1.020 209 V CA -0.337 61.953 62.300 -0.017 0.000 0.848 209 V CB 1.359 33.188 31.823 0.010 0.000 0.990 209 V HN 0.871 nan 8.190 nan 0.000 0.430 210 E N 3.353 123.498 120.200 -0.091 0.000 2.199 210 E HA 0.557 4.907 4.350 0.000 0.000 0.269 210 E C -1.885 174.580 176.600 -0.225 0.000 0.899 210 E CA -0.643 55.736 56.400 -0.035 0.000 0.772 210 E CB 1.709 31.451 29.700 0.070 0.000 1.155 210 E HN 0.616 nan 8.360 nan 0.000 0.408 211 Y N 1.981 122.300 120.300 0.031 0.000 2.352 211 Y HA 0.312 4.862 4.550 0.000 0.000 0.339 211 Y C -0.231 175.595 175.900 -0.123 0.000 0.992 211 Y CA -0.543 57.550 58.100 -0.012 0.000 1.100 211 Y CB 1.946 40.488 38.460 0.136 0.000 1.192 211 Y HN 0.370 nan 8.280 nan 0.000 0.458 212 Q N 3.899 123.598 119.800 -0.169 0.000 2.290 212 Q HA 0.420 4.760 4.340 0.000 0.000 0.269 212 Q C -1.598 174.189 176.000 -0.354 0.000 1.016 212 Q CA -0.763 54.942 55.803 -0.164 0.000 0.754 212 Q CB 2.236 30.953 28.738 -0.035 0.000 1.247 212 Q HN 0.649 nan 8.270 nan 0.000 0.451 213 H N 0.772 119.975 119.070 0.220 0.000 2.924 213 H HA 0.534 5.090 4.556 0.000 0.000 0.333 213 H C -0.915 174.496 175.328 0.138 0.000 0.979 213 H CA -0.474 55.689 56.048 0.191 0.000 1.326 213 H CB 1.756 31.662 29.762 0.240 0.000 1.600 213 H HN 0.750 nan 8.280 nan 0.000 0.520 214 A N 3.502 126.302 122.820 -0.033 0.000 2.282 214 A HA 0.801 5.121 4.320 0.000 0.000 0.319 214 A C -0.739 176.799 177.584 -0.076 0.000 1.121 214 A CA -0.457 51.382 52.037 -0.330 0.000 0.836 214 A CB 0.489 18.728 19.000 -1.269 0.000 1.146 214 A HN 0.606 nan 8.150 nan 0.000 0.494 215 F N -1.751 118.057 119.950 -0.236 0.000 2.725 215 F HA 0.551 5.078 4.527 0.000 0.000 0.309 215 F C 0.107 175.861 175.800 -0.077 0.000 1.132 215 F CA -0.964 56.946 58.000 -0.150 0.000 0.957 215 F CB 1.185 40.145 39.000 -0.067 0.000 1.286 215 F HN 0.473 nan 8.300 nan 0.000 0.440 216 K N 0.291 120.709 120.400 0.031 0.000 2.244 216 K HA 0.297 4.618 4.320 0.000 0.000 0.200 216 K C -0.112 176.689 176.600 0.334 0.000 1.052 216 K CA 1.074 57.397 56.287 0.059 0.000 0.980 216 K CB 0.444 32.901 32.500 -0.072 0.000 0.838 216 K HN 0.821 nan 8.250 nan 0.000 0.481 217 T N 0.107 114.867 114.554 0.344 0.000 2.804 217 T HA 0.245 4.596 4.350 0.000 0.000 0.290 217 T C -2.364 172.428 174.700 0.153 0.000 1.099 217 T CA -1.231 61.025 62.100 0.260 0.000 1.011 217 T CB 1.913 70.845 68.868 0.107 0.000 1.291 217 T HN -0.189 nan 8.240 nan 0.000 0.523 218 P HA 0.513 nan 4.420 nan 0.000 0.199 218 P C 0.102 177.254 177.300 -0.248 0.000 1.201 218 P CA 0.286 63.307 63.100 -0.132 0.000 0.880 218 P CB 0.017 31.631 31.700 -0.143 0.000 0.714 219 I N 0.000 120.339 120.570 -0.384 0.000 2.984 219 I HA 0.000 4.170 4.170 0.000 0.000 0.288 219 I CA 0.000 61.089 61.300 -0.352 0.000 1.566 219 I CB 0.000 37.702 38.000 -0.498 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494