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 1ydg_1_B DATA FIRST_RESID 2 DATA SEQUENCE TAPVKLAIVF YSSTGTGYAM AQEAAEAGRA AGAEVRLLKV RETAPQDVID DATA SEQUENCE GQDAWKANIE AMKDVPEATP ADLEWAEAIV FSSPTRFGGA TSQMRAFIDT DATA SEQUENCE LGGLWSSGKL ANKTFSAMTS AQNVNGGQET TLQTLYMTAM HWGAVLTPPG DATA SEQUENCE YTDEVIFKSG GNPYGASVTA NGQPLLENDR ASIRHQVRRQ VELTAKLLEG DATA SEQUENCE GS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.004 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.871 68.868 0.005 0.000 0.612 3 A N 2.396 125.216 122.820 -0.000 0.000 2.450 3 A HA 0.678 4.998 4.320 0.000 0.000 0.255 3 A C -1.991 175.590 177.584 -0.005 0.000 1.096 3 A CA -1.001 51.036 52.037 0.001 0.000 0.778 3 A CB -0.387 18.607 19.000 -0.010 0.000 1.031 3 A HN 0.372 nan 8.150 nan 0.000 0.494 4 P HA 0.205 nan 4.420 nan 0.000 0.268 4 P C -0.276 177.007 177.300 -0.029 0.000 1.205 4 P CA -0.333 62.769 63.100 0.003 0.000 0.771 4 P CB 0.400 32.118 31.700 0.030 0.000 0.858 5 V N 3.656 123.546 119.914 -0.040 0.000 2.720 5 V HA -0.096 4.025 4.120 0.000 0.000 0.307 5 V C 0.871 176.890 176.094 -0.125 0.000 1.071 5 V CA 0.615 62.865 62.300 -0.082 0.000 1.199 5 V CB -0.365 31.425 31.823 -0.056 0.000 0.900 5 V HN 0.470 nan 8.190 nan 0.000 0.494 6 K N 4.880 125.107 120.400 -0.288 0.000 2.262 6 K HA 0.518 4.838 4.320 0.000 0.000 0.282 6 K C -0.765 175.590 176.600 -0.408 0.000 1.066 6 K CA -0.470 55.465 56.287 -0.587 0.000 0.901 6 K CB 1.108 32.780 32.500 -1.379 0.000 1.089 6 K HN 0.434 nan 8.250 nan 0.000 0.476 7 L N 2.725 123.898 121.223 -0.083 0.000 2.325 7 L HA 0.542 4.882 4.340 0.000 0.000 0.281 7 L C -1.152 175.889 176.870 0.285 0.000 1.004 7 L CA -0.331 54.554 54.840 0.075 0.000 0.823 7 L CB 1.515 43.619 42.059 0.075 0.000 1.236 7 L HN 0.679 nan 8.230 nan 0.000 0.415 8 A N 6.437 129.434 122.820 0.295 0.000 2.271 8 A HA 0.722 5.042 4.320 0.000 0.000 0.317 8 A C -0.775 176.967 177.584 0.264 0.000 1.245 8 A CA -0.532 51.719 52.037 0.356 0.000 0.857 8 A CB 0.354 19.605 19.000 0.419 0.000 1.175 8 A HN 0.551 nan 8.150 nan 0.000 0.512 9 I N 4.139 124.849 120.570 0.232 0.000 2.306 9 I HA 0.254 4.424 4.170 0.000 0.000 0.288 9 I C -0.368 175.908 176.117 0.265 0.000 1.036 9 I CA -0.443 60.989 61.300 0.221 0.000 1.221 9 I CB 0.697 38.794 38.000 0.161 0.000 1.385 9 I HN 0.243 nan 8.210 nan 0.000 0.472 10 V N 8.386 128.458 119.914 0.263 0.000 2.347 10 V HA 0.482 4.602 4.120 0.000 0.000 0.280 10 V C -0.311 175.820 176.094 0.061 0.000 1.021 10 V CA -0.601 61.736 62.300 0.062 0.000 0.847 10 V CB 1.135 32.894 31.823 -0.106 0.000 0.990 10 V HN 0.553 nan 8.190 nan 0.000 0.444 11 F N 4.284 124.166 119.950 -0.112 0.000 2.578 11 F HA 0.771 5.298 4.527 0.000 0.000 0.311 11 F C -1.375 174.389 175.800 -0.060 0.000 1.094 11 F CA -1.374 56.588 58.000 -0.062 0.000 0.923 11 F CB 1.377 40.368 39.000 -0.015 0.000 1.230 11 F HN 0.441 nan 8.300 nan 0.000 0.450 12 Y N 2.205 122.411 120.300 -0.157 0.000 2.361 12 Y HA 0.677 5.227 4.550 0.000 0.000 0.332 12 Y C -0.746 175.177 175.900 0.039 0.000 1.101 12 Y CA -0.733 57.253 58.100 -0.189 0.000 1.137 12 Y CB 1.724 40.099 38.460 -0.140 0.000 1.207 12 Y HN 0.888 nan 8.280 nan 0.000 0.463 13 S N 3.130 118.144 115.700 -1.144 0.000 2.614 13 S HA 0.417 4.887 4.470 0.000 0.000 0.275 13 S C -0.345 173.669 174.600 -0.975 0.000 1.161 13 S CA -0.424 57.365 58.200 -0.686 0.000 0.969 13 S CB 1.262 64.439 63.200 -0.038 0.000 1.059 13 S HN 0.815 nan 8.310 nan 0.000 0.482 14 S N 2.201 117.452 115.700 -0.748 0.000 2.341 14 S HA -0.001 4.469 4.470 0.000 0.000 0.216 14 S C 1.597 175.918 174.600 -0.465 0.000 1.034 14 S CA 1.302 59.020 58.200 -0.804 0.000 0.964 14 S CB -0.216 62.303 63.200 -1.136 0.000 0.882 14 S HN 0.936 nan 8.310 nan 0.000 0.469 15 T N -1.690 112.680 114.554 -0.308 0.000 3.176 15 T HA 0.553 4.903 4.350 0.000 0.000 0.263 15 T C 1.169 175.845 174.700 -0.040 0.000 1.021 15 T CA 0.564 62.589 62.100 -0.125 0.000 0.905 15 T CB 0.584 69.382 68.868 -0.117 0.000 1.057 15 T HN 0.565 nan 8.240 nan 0.000 0.558 16 G N 0.911 109.696 108.800 -0.025 0.000 2.213 16 G HA2 -0.332 3.628 3.960 0.000 0.000 0.236 16 G HA3 -0.332 3.628 3.960 0.000 0.000 0.236 16 G C 0.992 175.914 174.900 0.037 0.000 0.991 16 G CA 0.405 45.544 45.100 0.066 0.000 0.629 16 G HN 0.488 nan 8.290 nan 0.000 0.517 17 T N 0.799 115.345 114.554 -0.013 0.000 2.737 17 T HA 0.107 4.458 4.350 0.000 0.000 0.265 17 T C 2.501 177.181 174.700 -0.033 0.000 1.038 17 T CA 2.238 64.321 62.100 -0.029 0.000 1.144 17 T CB -0.639 68.209 68.868 -0.034 0.000 0.866 17 T HN 0.937 nan 8.240 nan 0.000 0.434 18 G N 0.054 108.851 108.800 -0.006 0.000 2.432 18 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 18 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 18 G C 1.406 176.239 174.900 -0.113 0.000 1.135 18 G CA 0.573 45.681 45.100 0.013 0.000 0.767 18 G HN 0.478 nan 8.290 nan 0.000 0.550 19 Y N 2.118 122.277 120.300 -0.235 0.000 2.145 19 Y HA 0.041 4.591 4.550 0.000 0.000 0.286 19 Y C 2.842 178.510 175.900 -0.387 0.000 1.145 19 Y CA 0.879 58.694 58.100 -0.475 0.000 1.148 19 Y CB -0.704 37.688 38.460 -0.113 0.000 0.981 19 Y HN 0.240 nan 8.280 nan 0.000 0.507 20 A N 0.222 122.871 122.820 -0.285 0.000 1.902 20 A HA -0.218 4.102 4.320 0.000 0.000 0.217 20 A C 2.361 179.783 177.584 -0.270 0.000 1.181 20 A CA 2.106 53.952 52.037 -0.318 0.000 0.623 20 A CB -0.804 18.088 19.000 -0.180 0.000 0.818 20 A HN 0.554 nan 8.150 nan 0.000 0.443 21 M N -0.583 118.893 119.600 -0.207 0.000 2.117 21 M HA -0.133 4.347 4.480 0.000 0.000 0.262 21 M C 2.522 178.699 176.300 -0.205 0.000 1.065 21 M CA 1.500 56.704 55.300 -0.160 0.000 1.114 21 M CB -0.400 32.142 32.600 -0.097 0.000 1.361 21 M HN 0.467 nan 8.290 nan 0.000 0.408 22 A N -0.031 122.586 122.820 -0.338 0.000 1.930 22 A HA -0.181 4.139 4.320 0.000 0.000 0.217 22 A C 2.002 179.403 177.584 -0.304 0.000 1.175 22 A CA 1.384 53.195 52.037 -0.376 0.000 0.627 22 A CB -0.633 17.858 19.000 -0.848 0.000 0.815 22 A HN 0.560 nan 8.150 nan 0.000 0.443 23 Q N -0.960 118.611 119.800 -0.382 0.000 2.084 23 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 23 Q C 2.087 177.977 176.000 -0.183 0.000 0.978 23 Q CA 1.639 57.267 55.803 -0.291 0.000 0.844 23 Q CB -0.166 28.323 28.738 -0.416 0.000 0.898 23 Q HN 0.730 nan 8.270 nan 0.000 0.426 24 E N 0.820 120.915 120.200 -0.175 0.000 2.077 24 E HA -0.172 4.178 4.350 0.000 0.000 0.193 24 E C 1.802 178.355 176.600 -0.077 0.000 0.989 24 E CA 1.383 57.717 56.400 -0.110 0.000 0.800 24 E CB -0.240 29.401 29.700 -0.098 0.000 0.746 24 E HN 0.345 nan 8.360 nan 0.000 0.452 25 A N 0.815 123.587 122.820 -0.080 0.000 1.883 25 A HA -0.129 4.191 4.320 0.000 0.000 0.217 25 A C 2.463 180.030 177.584 -0.028 0.000 1.186 25 A CA 2.346 54.356 52.037 -0.046 0.000 0.624 25 A CB -1.162 17.814 19.000 -0.040 0.000 0.822 25 A HN 0.394 nan 8.150 nan 0.000 0.444 26 A N -0.352 122.446 122.820 -0.036 0.000 1.902 26 A HA -0.181 4.139 4.320 0.000 0.000 0.217 26 A C 1.929 179.509 177.584 -0.006 0.000 1.181 26 A CA 1.693 53.727 52.037 -0.006 0.000 0.623 26 A CB -0.548 18.448 19.000 -0.007 0.000 0.818 26 A HN 0.656 nan 8.150 nan 0.000 0.443 27 E N -0.304 119.879 120.200 -0.028 0.000 2.072 27 E HA -0.094 4.256 4.350 0.000 0.000 0.191 27 E C 2.321 178.914 176.600 -0.013 0.000 0.985 27 E CA 0.886 57.273 56.400 -0.022 0.000 0.801 27 E CB -0.281 29.396 29.700 -0.038 0.000 0.750 27 E HN 0.622 nan 8.360 nan 0.000 0.452 28 A N 1.247 124.057 122.820 -0.016 0.000 1.902 28 A HA -0.099 4.221 4.320 0.000 0.000 0.217 28 A C 2.425 180.007 177.584 -0.003 0.000 1.181 28 A CA 1.686 53.717 52.037 -0.010 0.000 0.623 28 A CB -1.130 17.863 19.000 -0.013 0.000 0.818 28 A HN 0.360 nan 8.150 nan 0.000 0.443 29 G N -0.534 108.267 108.800 0.002 0.000 2.421 29 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 29 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 29 G C 1.777 176.690 174.900 0.021 0.000 1.171 29 G CA 0.937 46.045 45.100 0.014 0.000 0.775 29 G HN 0.558 nan 8.290 nan 0.000 0.543 30 R N 0.451 120.965 120.500 0.024 0.000 2.083 30 R HA -0.016 4.324 4.340 0.000 0.000 0.237 30 R C 3.032 179.342 176.300 0.016 0.000 1.137 30 R CA 1.225 57.340 56.100 0.025 0.000 0.951 30 R CB -0.424 29.889 30.300 0.022 0.000 0.851 30 R HN 0.351 nan 8.270 nan 0.000 0.434 31 A N 1.050 123.875 122.820 0.008 0.000 1.972 31 A HA -0.085 4.235 4.320 0.000 0.000 0.219 31 A C 2.150 179.738 177.584 0.006 0.000 1.169 31 A CA 1.637 53.678 52.037 0.006 0.000 0.635 31 A CB -0.425 18.576 19.000 0.002 0.000 0.810 31 A HN 0.405 nan 8.150 nan 0.000 0.446 32 A N -1.813 121.010 122.820 0.005 0.000 2.235 32 A HA 0.407 4.727 4.320 0.000 0.000 0.208 32 A C 1.760 179.347 177.584 0.005 0.000 1.172 32 A CA 1.173 53.211 52.037 0.002 0.000 0.786 32 A CB -0.987 18.010 19.000 -0.005 0.000 0.804 32 A HN 1.875 nan 8.150 nan 0.000 0.479 33 G N -2.123 106.684 108.800 0.011 0.000 2.157 33 G HA2 0.073 4.033 3.960 0.000 0.000 0.248 33 G HA3 0.073 4.033 3.960 0.000 0.000 0.248 33 G C 0.442 175.354 174.900 0.020 0.000 0.979 33 G CA 0.342 45.451 45.100 0.015 0.000 0.650 33 G HN 1.558 nan 8.290 nan 0.000 0.529 34 A N -0.235 122.599 122.820 0.024 0.000 2.332 34 A HA 0.671 4.991 4.320 0.000 0.000 0.258 34 A C 0.450 178.075 177.584 0.067 0.000 1.087 34 A CA 0.460 52.517 52.037 0.032 0.000 0.802 34 A CB 0.500 19.517 19.000 0.028 0.000 1.042 34 A HN 0.687 nan 8.150 nan 0.000 0.489 35 E N 0.924 121.182 120.200 0.097 0.000 2.152 35 E HA 0.463 4.813 4.350 0.000 0.000 0.285 35 E C -1.243 175.523 176.600 0.278 0.000 1.043 35 E CA -0.348 56.164 56.400 0.186 0.000 0.839 35 E CB 0.623 30.478 29.700 0.259 0.000 1.069 35 E HN 0.365 nan 8.360 nan 0.000 0.399 36 V N 5.514 125.566 119.914 0.230 0.000 2.513 36 V HA 0.447 4.567 4.120 0.000 0.000 0.299 36 V C -0.038 176.178 176.094 0.203 0.000 1.035 36 V CA -0.807 61.630 62.300 0.228 0.000 0.889 36 V CB 1.639 33.538 31.823 0.127 0.000 0.988 36 V HN 0.680 nan 8.190 nan 0.000 0.440 37 R N 3.381 124.023 120.500 0.236 0.000 2.343 37 R HA 0.569 4.909 4.340 0.000 0.000 0.320 37 R C -1.181 175.202 176.300 0.139 0.000 0.956 37 R CA -0.815 55.345 56.100 0.100 0.000 0.836 37 R CB 1.867 32.160 30.300 -0.012 0.000 1.151 37 R HN 0.538 nan 8.270 nan 0.000 0.450 38 L N 5.293 126.587 121.223 0.117 0.000 2.264 38 L HA 0.438 4.778 4.340 0.000 0.000 0.289 38 L C -1.385 175.601 176.870 0.192 0.000 1.044 38 L CA -0.067 54.878 54.840 0.176 0.000 0.807 38 L CB 0.770 42.923 42.059 0.156 0.000 1.192 38 L HN 0.526 nan 8.230 nan 0.000 0.425 39 L N 5.967 127.322 121.223 0.221 0.000 2.409 39 L HA 0.525 4.865 4.340 0.000 0.000 0.272 39 L C -0.529 176.234 176.870 -0.178 0.000 0.980 39 L CA -0.823 54.036 54.840 0.033 0.000 0.826 39 L CB 1.826 43.867 42.059 -0.030 0.000 1.268 39 L HN 0.588 nan 8.230 nan 0.000 0.407 40 K N 2.070 122.246 120.400 -0.373 0.000 2.118 40 K HA 0.627 4.947 4.320 0.000 0.000 0.267 40 K C -0.708 175.547 176.600 -0.575 0.000 0.991 40 K CA -0.756 55.022 56.287 -0.847 0.000 0.916 40 K CB 1.977 34.071 32.500 -0.677 0.000 1.041 40 K HN 0.228 nan 8.250 nan 0.000 0.455 41 V N 3.322 122.890 119.914 -0.577 0.000 2.530 41 V HA 0.107 4.227 4.120 0.000 0.000 0.282 41 V C 0.770 176.786 176.094 -0.130 0.000 1.048 41 V CA -0.553 61.541 62.300 -0.344 0.000 0.997 41 V CB 0.790 32.486 31.823 -0.211 0.000 0.987 41 V HN 0.795 nan 8.190 nan 0.000 0.477 42 R N 3.093 123.532 120.500 -0.101 0.000 2.523 42 R HA -0.042 4.298 4.340 0.000 0.000 0.281 42 R C 0.117 176.447 176.300 0.049 0.000 0.969 42 R CA -0.127 55.960 56.100 -0.023 0.000 1.093 42 R CB 0.305 30.602 30.300 -0.005 0.000 0.917 42 R HN 0.781 nan 8.270 nan 0.000 0.408 43 E N 2.353 122.607 120.200 0.089 0.000 2.259 43 E HA 0.020 4.370 4.350 0.000 0.000 0.281 43 E C 0.305 176.954 176.600 0.082 0.000 1.037 43 E CA 0.054 56.557 56.400 0.171 0.000 0.854 43 E CB 1.290 31.109 29.700 0.199 0.000 1.051 43 E HN 0.643 nan 8.360 nan 0.000 0.409 44 T N 1.218 115.814 114.554 0.069 0.000 3.014 44 T HA 0.383 4.733 4.350 0.000 0.000 0.250 44 T C 0.885 175.607 174.700 0.037 0.000 1.060 44 T CA 0.112 62.230 62.100 0.031 0.000 1.040 44 T CB 0.143 69.013 68.868 0.003 0.000 0.971 44 T HN 0.464 nan 8.240 nan 0.000 0.497 45 A N 3.623 126.497 122.820 0.090 0.000 2.561 45 A HA 0.473 4.793 4.320 0.000 0.000 0.234 45 A C -2.092 175.452 177.584 -0.066 0.000 1.055 45 A CA -0.982 51.084 52.037 0.048 0.000 0.756 45 A CB -0.448 18.607 19.000 0.092 0.000 0.986 45 A HN 0.335 nan 8.150 nan 0.000 0.505 46 P HA 0.114 nan 4.420 nan 0.000 0.269 46 P C 0.464 177.665 177.300 -0.164 0.000 1.209 46 P CA -0.172 62.874 63.100 -0.090 0.000 0.776 46 P CB 0.584 32.249 31.700 -0.057 0.000 0.876 47 Q N 2.401 122.114 119.800 -0.145 0.000 2.135 47 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 47 Q C 1.317 177.207 176.000 -0.184 0.000 0.981 47 Q CA 2.206 57.903 55.803 -0.178 0.000 0.856 47 Q CB -0.774 27.891 28.738 -0.121 0.000 0.902 47 Q HN 0.547 nan 8.270 nan 0.000 0.425 48 D N -1.445 118.877 120.400 -0.130 0.000 2.269 48 D HA -0.097 4.543 4.640 0.000 0.000 0.208 48 D C 1.552 177.782 176.300 -0.116 0.000 0.963 48 D CA 0.842 54.781 54.000 -0.103 0.000 0.864 48 D CB -0.308 40.455 40.800 -0.062 0.000 0.936 48 D HN 0.251 nan 8.370 nan 0.000 0.505 49 V N 0.872 120.691 119.914 -0.158 0.000 2.407 49 V HA -0.110 4.010 4.120 0.000 0.000 0.245 49 V C 2.724 178.597 176.094 -0.367 0.000 1.041 49 V CA 0.850 63.053 62.300 -0.163 0.000 1.040 49 V CB -0.361 31.402 31.823 -0.100 0.000 0.671 49 V HN 0.137 nan 8.190 nan 0.000 0.455 50 I N 0.415 120.574 120.570 -0.686 0.000 2.208 50 I HA -0.252 3.918 4.170 0.000 0.000 0.245 50 I C 2.081 177.956 176.117 -0.404 0.000 1.097 50 I CA 1.579 62.284 61.300 -0.992 0.000 1.363 50 I CB -0.502 36.929 38.000 -0.948 0.000 1.051 50 I HN 0.287 nan 8.210 nan 0.000 0.413 51 D N 0.916 121.164 120.400 -0.253 0.000 2.354 51 D HA -0.112 4.528 4.640 0.000 0.000 0.216 51 D C 2.059 178.324 176.300 -0.057 0.000 0.970 51 D CA 1.092 55.017 54.000 -0.124 0.000 0.905 51 D CB -0.318 40.423 40.800 -0.099 0.000 0.903 51 D HN 0.427 nan 8.370 nan 0.000 0.508 52 G N -0.684 108.092 108.800 -0.039 0.000 2.712 52 G HA2 -0.072 3.888 3.960 0.000 0.000 0.212 52 G HA3 -0.072 3.888 3.960 0.000 0.000 0.212 52 G C 0.472 175.416 174.900 0.074 0.000 1.142 52 G CA 0.020 45.135 45.100 0.026 0.000 0.789 52 G HN 0.211 nan 8.290 nan 0.000 0.535 53 Q N -0.266 119.598 119.800 0.107 0.000 2.274 53 Q HA 0.199 4.539 4.340 0.000 0.000 0.268 53 Q C -0.278 175.807 176.000 0.142 0.000 1.015 53 Q CA -0.609 55.290 55.803 0.160 0.000 0.775 53 Q CB 2.346 31.259 28.738 0.291 0.000 1.256 53 Q HN 0.114 nan 8.270 nan 0.000 0.442 54 D N 2.687 123.146 120.400 0.097 0.000 2.104 54 D HA -0.199 4.441 4.640 0.000 0.000 0.194 54 D C 1.523 177.885 176.300 0.103 0.000 0.994 54 D CA 2.124 56.171 54.000 0.078 0.000 0.830 54 D CB 0.346 41.178 40.800 0.055 0.000 0.959 54 D HN 0.651 nan 8.370 nan 0.000 0.452 55 A N -0.654 122.235 122.820 0.114 0.000 2.014 55 A HA -0.081 4.239 4.320 0.000 0.000 0.218 55 A C 2.063 179.750 177.584 0.172 0.000 1.163 55 A CA 1.007 53.108 52.037 0.106 0.000 0.652 55 A CB -1.080 17.958 19.000 0.064 0.000 0.808 55 A HN 0.528 nan 8.150 nan 0.000 0.449 56 W N 1.095 122.395 121.300 -0.001 0.000 2.408 56 W HA -0.035 4.625 4.660 -0.000 0.000 0.311 56 W C 1.942 178.453 176.519 -0.013 0.000 1.190 56 W CA 1.501 58.843 57.345 -0.006 0.000 1.321 56 W CB -0.621 28.844 29.460 0.007 0.000 1.143 56 W HN 0.290 nan 8.180 nan 0.000 0.501 57 K N -0.000 120.507 120.400 0.179 0.000 2.044 57 K HA -0.195 4.125 4.320 0.000 0.000 0.210 57 K C 2.197 178.834 176.600 0.062 0.000 1.049 57 K CA 2.004 58.314 56.287 0.039 0.000 0.927 57 K CB -0.635 31.866 32.500 0.000 0.000 0.713 57 K HN 0.084 nan 8.250 nan 0.000 0.443 58 A N 1.610 124.479 122.820 0.081 0.000 1.902 58 A HA -0.237 4.084 4.320 0.000 0.000 0.217 58 A C 1.921 179.545 177.584 0.067 0.000 1.181 58 A CA 2.046 54.121 52.037 0.063 0.000 0.623 58 A CB -0.674 18.363 19.000 0.063 0.000 0.818 58 A HN 0.355 nan 8.150 nan 0.000 0.443 59 N N -0.027 118.729 118.700 0.094 0.000 2.188 59 N HA -0.061 4.679 4.740 0.000 0.000 0.184 59 N C 1.487 177.004 175.510 0.011 0.000 1.018 59 N CA 1.502 54.592 53.050 0.067 0.000 0.858 59 N CB -0.374 38.155 38.487 0.069 0.000 0.989 59 N HN 0.507 nan 8.380 nan 0.000 0.426 60 I N 0.192 120.799 120.570 0.062 0.000 2.163 60 I HA -0.259 3.911 4.170 0.000 0.000 0.243 60 I C 2.245 178.343 176.117 -0.032 0.000 1.085 60 I CA 1.391 62.699 61.300 0.012 0.000 1.347 60 I CB -0.309 37.710 38.000 0.032 0.000 1.044 60 I HN 0.290 nan 8.210 nan 0.000 0.408 61 E N 1.388 121.581 120.200 -0.011 0.000 2.072 61 E HA -0.175 4.175 4.350 0.000 0.000 0.191 61 E C 2.079 178.670 176.600 -0.013 0.000 0.985 61 E CA 1.603 57.995 56.400 -0.013 0.000 0.801 61 E CB -0.185 29.516 29.700 0.001 0.000 0.750 61 E HN 0.402 nan 8.360 nan 0.000 0.452 62 A N 0.252 123.072 122.820 -0.000 0.000 1.972 62 A HA -0.116 4.204 4.320 0.000 0.000 0.219 62 A C 2.077 179.634 177.584 -0.046 0.000 1.169 62 A CA 1.605 53.663 52.037 0.036 0.000 0.635 62 A CB -0.455 18.617 19.000 0.119 0.000 0.810 62 A HN 0.368 nan 8.150 nan 0.000 0.446 63 M N -1.131 118.335 119.600 -0.223 0.000 2.494 63 M HA 0.072 4.553 4.480 0.000 0.000 0.232 63 M C 1.674 177.881 176.300 -0.155 0.000 1.137 63 M CA 0.329 55.406 55.300 -0.372 0.000 1.012 63 M CB 0.009 32.302 32.600 -0.511 0.000 1.567 63 M HN 0.434 nan 8.290 nan 0.000 0.486 64 K N 1.226 121.578 120.400 -0.080 0.000 2.113 64 K HA -0.192 4.128 4.320 0.000 0.000 0.208 64 K C 0.859 177.438 176.600 -0.035 0.000 1.047 64 K CA 1.564 57.821 56.287 -0.050 0.000 0.928 64 K CB 0.168 32.651 32.500 -0.028 0.000 0.716 64 K HN 0.301 nan 8.250 nan 0.000 0.446 65 D N 0.227 120.618 120.400 -0.014 0.000 2.349 65 D HA -0.003 4.637 4.640 0.000 0.000 0.215 65 D C -0.145 176.160 176.300 0.008 0.000 1.016 65 D CA 0.212 54.213 54.000 0.001 0.000 0.870 65 D CB 0.397 41.209 40.800 0.020 0.000 0.917 65 D HN -0.033 nan 8.370 nan 0.000 0.524 66 V N 3.596 123.512 119.914 0.004 0.000 2.470 66 V HA 0.109 4.229 4.120 0.000 0.000 0.276 66 V C -1.979 174.104 176.094 -0.018 0.000 1.040 66 V CA -1.293 61.024 62.300 0.028 0.000 1.008 66 V CB 0.886 32.749 31.823 0.068 0.000 0.990 66 V HN -0.076 nan 8.190 nan 0.000 0.477 67 P HA 0.115 nan 4.420 nan 0.000 0.269 67 P C -0.268 176.984 177.300 -0.081 0.000 1.209 67 P CA -0.209 62.864 63.100 -0.045 0.000 0.776 67 P CB 0.569 32.243 31.700 -0.044 0.000 0.876 68 E N 1.535 121.681 120.200 -0.090 0.000 2.289 68 E HA 0.401 4.751 4.350 0.000 0.000 0.278 68 E C -0.427 176.099 176.600 -0.123 0.000 1.032 68 E CA -0.807 55.519 56.400 -0.124 0.000 0.854 68 E CB 0.535 30.183 29.700 -0.087 0.000 1.046 68 E HN 0.472 nan 8.360 nan 0.000 0.409 69 A N 3.662 126.350 122.820 -0.221 0.000 2.477 69 A HA 0.312 4.632 4.320 0.000 0.000 0.246 69 A C 0.136 177.694 177.584 -0.043 0.000 1.078 69 A CA 0.193 52.082 52.037 -0.246 0.000 0.770 69 A CB 0.362 18.965 19.000 -0.661 0.000 1.011 69 A HN 0.691 nan 8.150 nan 0.000 0.494 70 T N -0.253 114.384 114.554 0.138 0.000 2.901 70 T HA 0.632 4.982 4.350 0.000 0.000 0.293 70 T C -2.394 172.517 174.700 0.352 0.000 1.084 70 T CA -1.657 60.605 62.100 0.269 0.000 1.008 70 T CB 1.668 70.606 68.868 0.116 0.000 1.170 70 T HN 0.194 nan 8.240 nan 0.000 0.509 71 P HA -0.070 nan 4.420 nan 0.000 0.216 71 P C 1.661 179.038 177.300 0.130 0.000 1.150 71 P CA 1.702 64.872 63.100 0.117 0.000 0.843 71 P CB -0.279 31.419 31.700 -0.002 0.000 0.787 72 A N -0.327 122.562 122.820 0.116 0.000 2.076 72 A HA -0.229 4.091 4.320 0.000 0.000 0.220 72 A C 1.949 179.642 177.584 0.181 0.000 1.160 72 A CA 1.836 53.944 52.037 0.118 0.000 0.653 72 A CB -1.234 17.813 19.000 0.078 0.000 0.801 72 A HN 0.131 nan 8.150 nan 0.000 0.455 73 D N 0.172 120.689 120.400 0.196 0.000 2.144 73 D HA -0.114 4.526 4.640 0.000 0.000 0.199 73 D C 1.917 178.448 176.300 0.386 0.000 0.984 73 D CA 1.137 55.297 54.000 0.266 0.000 0.834 73 D CB -0.200 40.723 40.800 0.204 0.000 0.955 73 D HN 0.504 nan 8.370 nan 0.000 0.465 74 L N 0.621 122.028 121.223 0.306 0.000 2.179 74 L HA -0.057 4.283 4.340 0.000 0.000 0.208 74 L C 2.487 179.455 176.870 0.163 0.000 1.096 74 L CA 0.704 55.692 54.840 0.247 0.000 0.779 74 L CB -0.437 41.729 42.059 0.178 0.000 0.922 74 L HN 0.003 nan 8.230 nan 0.000 0.443 75 E N 0.229 120.516 120.200 0.145 0.000 2.077 75 E HA -0.290 4.060 4.350 0.000 0.000 0.193 75 E C 2.137 178.832 176.600 0.158 0.000 0.989 75 E CA 1.646 58.112 56.400 0.110 0.000 0.800 75 E CB -0.206 29.550 29.700 0.093 0.000 0.746 75 E HN 0.491 nan 8.360 nan 0.000 0.452 76 W N 1.595 122.922 121.300 0.044 0.000 2.381 76 W HA 0.081 4.741 4.660 -0.000 0.000 0.301 76 W C 0.654 177.205 176.519 0.053 0.000 1.205 76 W CA 1.126 58.498 57.345 0.045 0.000 1.285 76 W CB -0.422 29.067 29.460 0.048 0.000 1.133 76 W HN 0.041 nan 8.180 nan 0.000 0.521 77 A N 1.131 123.960 122.820 0.015 0.000 2.483 77 A HA 0.080 4.400 4.320 0.000 0.000 0.238 77 A C 0.800 178.251 177.584 -0.222 0.000 1.070 77 A CA 0.492 52.383 52.037 -0.242 0.000 0.770 77 A CB 0.282 19.346 19.000 0.107 0.000 1.008 77 A HN 0.498 nan 8.150 nan 0.000 0.497 78 E N 0.246 120.283 120.200 -0.271 0.000 2.389 78 E HA 0.324 4.674 4.350 0.000 0.000 0.199 78 E C 0.300 176.870 176.600 -0.051 0.000 0.978 78 E CA 0.686 57.001 56.400 -0.142 0.000 0.912 78 E CB 0.571 30.168 29.700 -0.171 0.000 0.907 78 E HN 0.745 nan 8.360 nan 0.000 0.494 79 A N 1.267 124.060 122.820 -0.046 0.000 2.359 79 A HA 0.631 4.951 4.320 0.000 0.000 0.303 79 A C -0.965 176.657 177.584 0.064 0.000 1.066 79 A CA -0.544 51.503 52.037 0.016 0.000 0.730 79 A CB 0.748 19.743 19.000 -0.008 0.000 1.211 79 A HN 0.069 nan 8.150 nan 0.000 0.439 80 I N 2.237 122.865 120.570 0.097 0.000 2.433 80 I HA 0.505 4.675 4.170 0.000 0.000 0.292 80 I C -0.758 175.320 176.117 -0.064 0.000 1.001 80 I CA -0.918 60.457 61.300 0.126 0.000 1.119 80 I CB 2.201 40.357 38.000 0.261 0.000 1.289 80 I HN 0.330 nan 8.210 nan 0.000 0.438 81 V N 6.058 125.983 119.914 0.019 0.000 2.540 81 V HA 0.455 4.575 4.120 0.000 0.000 0.302 81 V C -0.767 175.465 176.094 0.231 0.000 1.035 81 V CA -0.594 61.654 62.300 -0.086 0.000 0.873 81 V CB 1.794 33.605 31.823 -0.020 0.000 0.992 81 V HN 0.331 nan 8.190 nan 0.000 0.428 82 F N 2.362 122.184 119.950 -0.213 0.000 2.458 82 F HA 0.682 5.209 4.527 -0.000 0.000 0.336 82 F C 0.455 176.257 175.800 0.003 0.000 1.114 82 F CA -0.949 57.059 58.000 0.013 0.000 0.987 82 F CB 2.018 41.120 39.000 0.171 0.000 1.130 82 F HN 0.425 nan 8.300 nan 0.000 0.458 83 S N 2.375 118.208 115.700 0.222 0.000 2.561 83 S HA 0.671 5.141 4.470 0.000 0.000 0.303 83 S C -0.971 173.728 174.600 0.166 0.000 1.110 83 S CA -0.295 58.006 58.200 0.168 0.000 1.034 83 S CB 1.184 64.481 63.200 0.161 0.000 1.010 83 S HN 0.640 nan 8.310 nan 0.000 0.482 84 S N 4.915 120.701 115.700 0.143 0.000 2.540 84 S HA 0.755 5.225 4.470 0.000 0.000 0.275 84 S C -2.972 171.694 174.600 0.111 0.000 1.123 84 S CA -1.492 56.796 58.200 0.148 0.000 0.907 84 S CB 1.534 64.808 63.200 0.123 0.000 1.081 84 S HN 0.567 nan 8.310 nan 0.000 0.476 85 P HA 0.142 nan 4.420 nan 0.000 0.272 85 P C -0.245 177.071 177.300 0.026 0.000 1.230 85 P CA -0.092 63.035 63.100 0.047 0.000 0.788 85 P CB 0.182 31.893 31.700 0.018 0.000 0.949 86 T N 2.552 117.105 114.554 -0.002 0.000 2.907 86 T HA 0.191 4.541 4.350 0.000 0.000 0.298 86 T C -0.005 174.640 174.700 -0.093 0.000 1.017 86 T CA -0.402 61.686 62.100 -0.020 0.000 1.118 86 T CB -0.335 68.528 68.868 -0.008 0.000 0.948 86 T HN 0.188 nan 8.240 nan 0.000 0.531 87 R N 4.221 124.659 120.500 -0.104 0.000 2.371 87 R HA 0.233 4.573 4.340 0.000 0.000 0.312 87 R C -0.413 175.805 176.300 -0.136 0.000 0.980 87 R CA -0.695 55.253 56.100 -0.253 0.000 0.867 87 R CB 0.236 30.431 30.300 -0.175 0.000 1.163 87 R HN 0.842 nan 8.270 nan 0.000 0.492 88 F N 1.538 121.494 119.950 0.010 0.000 3.048 88 F HA -0.275 4.253 4.527 0.000 0.000 0.269 88 F C 1.354 177.163 175.800 0.015 0.000 0.960 88 F CA 1.319 59.326 58.000 0.011 0.000 0.909 88 F CB -1.967 37.037 39.000 0.008 0.000 0.837 88 F HN 0.954 nan 8.300 nan 0.000 0.768 89 G N -1.395 107.475 108.800 0.116 0.000 2.162 89 G HA2 0.073 4.033 3.960 0.000 0.000 0.260 89 G HA3 0.073 4.033 3.960 0.000 0.000 0.260 89 G C 0.576 175.523 174.900 0.079 0.000 0.976 89 G CA 0.149 45.304 45.100 0.092 0.000 0.655 89 G HN 1.484 nan 8.290 nan 0.000 0.533 90 G N -1.121 107.726 108.800 0.077 0.000 2.816 90 G HA2 0.894 4.854 3.960 0.000 0.000 0.288 90 G HA3 0.894 4.854 3.960 0.000 0.000 0.288 90 G C 0.137 175.063 174.900 0.044 0.000 1.334 90 G CA 0.146 45.282 45.100 0.060 0.000 0.978 90 G HN 1.426 nan 8.290 nan 0.000 0.493 91 A N -0.254 122.592 122.820 0.042 0.000 2.313 91 A HA 0.626 4.946 4.320 0.000 0.000 0.261 91 A C 1.167 178.749 177.584 -0.004 0.000 1.090 91 A CA 0.449 52.507 52.037 0.035 0.000 0.807 91 A CB -0.263 18.773 19.000 0.059 0.000 1.055 91 A HN 1.605 nan 8.150 nan 0.000 0.492 92 T N -0.518 114.012 114.554 -0.041 0.000 2.903 92 T HA 0.217 4.567 4.350 0.000 0.000 0.314 92 T C 1.362 175.983 174.700 -0.131 0.000 1.078 92 T CA 0.179 62.203 62.100 -0.125 0.000 1.114 92 T CB 0.504 69.201 68.868 -0.285 0.000 0.987 92 T HN 1.354 nan 8.240 nan 0.000 0.548 93 S N 1.675 117.301 115.700 -0.122 0.000 2.400 93 S HA -0.257 4.213 4.470 0.000 0.000 0.232 93 S C 1.859 176.374 174.600 -0.141 0.000 1.025 93 S CA 1.119 59.263 58.200 -0.093 0.000 0.993 93 S CB -0.652 62.515 63.200 -0.055 0.000 0.808 93 S HN 0.788 nan 8.310 nan 0.000 0.478 94 Q N 0.515 120.136 119.800 -0.298 0.000 2.079 94 Q HA 0.093 4.433 4.340 0.000 0.000 0.200 94 Q C 2.229 178.112 176.000 -0.194 0.000 0.974 94 Q CA 1.679 57.277 55.803 -0.341 0.000 0.840 94 Q CB -0.468 27.784 28.738 -0.810 0.000 0.898 94 Q HN 0.639 nan 8.270 nan 0.000 0.430 95 M N 0.160 119.643 119.600 -0.194 0.000 2.099 95 M HA -0.094 4.386 4.480 0.000 0.000 0.262 95 M C 1.460 177.787 176.300 0.045 0.000 1.067 95 M CA 1.616 56.889 55.300 -0.045 0.000 1.124 95 M CB 0.035 32.619 32.600 -0.026 0.000 1.353 95 M HN -0.087 nan 8.290 nan 0.000 0.410 96 R N 0.562 121.067 120.500 0.008 0.000 2.105 96 R HA -0.006 4.334 4.340 0.000 0.000 0.239 96 R C 2.271 178.582 176.300 0.019 0.000 1.135 96 R CA 1.557 57.672 56.100 0.025 0.000 0.967 96 R CB -1.926 28.373 30.300 -0.002 0.000 0.861 96 R HN 0.582 nan 8.270 nan 0.000 0.442 97 A N 0.735 123.560 122.820 0.008 0.000 1.908 97 A HA -0.188 4.132 4.320 0.000 0.000 0.218 97 A C 2.054 179.667 177.584 0.048 0.000 1.181 97 A CA 1.301 53.345 52.037 0.013 0.000 0.627 97 A CB -0.682 18.320 19.000 0.003 0.000 0.818 97 A HN 0.302 nan 8.150 nan 0.000 0.445 98 F N 0.703 120.622 119.950 -0.052 0.000 2.075 98 F HA -0.161 4.366 4.527 0.000 0.000 0.297 98 F C 1.954 177.765 175.800 0.017 0.000 1.113 98 F CA 1.613 59.589 58.000 -0.040 0.000 1.218 98 F CB -0.456 38.487 39.000 -0.095 0.000 0.984 98 F HN 0.182 nan 8.300 nan 0.000 0.472 99 I N 0.458 120.969 120.570 -0.098 0.000 2.194 99 I HA -0.341 3.829 4.170 0.000 0.000 0.246 99 I C 1.738 177.782 176.117 -0.121 0.000 1.093 99 I CA 1.771 63.037 61.300 -0.056 0.000 1.355 99 I CB -0.612 37.495 38.000 0.179 0.000 1.046 99 I HN 0.102 nan 8.210 nan 0.000 0.413 100 D N -0.030 120.314 120.400 -0.093 0.000 2.350 100 D HA -0.118 4.522 4.640 0.000 0.000 0.216 100 D C 2.134 178.365 176.300 -0.115 0.000 0.968 100 D CA 1.493 55.438 54.000 -0.091 0.000 0.894 100 D CB -0.234 40.530 40.800 -0.060 0.000 0.909 100 D HN 0.430 nan 8.370 nan 0.000 0.520 101 T N -2.059 112.391 114.554 -0.173 0.000 3.113 101 T HA 0.042 4.392 4.350 0.000 0.000 0.256 101 T C 1.675 176.261 174.700 -0.189 0.000 1.131 101 T CA 0.104 62.108 62.100 -0.160 0.000 1.074 101 T CB -0.281 68.502 68.868 -0.141 0.000 0.944 101 T HN 0.127 nan 8.240 nan 0.000 0.516 102 L N 0.751 121.827 121.223 -0.245 0.000 2.612 102 L HA 0.375 4.715 4.340 0.000 0.000 0.230 102 L C 2.607 179.421 176.870 -0.093 0.000 1.140 102 L CA 0.086 54.785 54.840 -0.234 0.000 0.896 102 L CB -0.506 41.333 42.059 -0.366 0.000 1.065 102 L HN 0.405 nan 8.230 nan 0.000 0.447 103 G N 0.554 109.328 108.800 -0.044 0.000 2.418 103 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 103 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 103 G C 1.552 176.548 174.900 0.160 0.000 1.158 103 G CA 0.794 45.932 45.100 0.063 0.000 0.771 103 G HN 0.458 nan 8.290 nan 0.000 0.545 104 G N 0.644 109.484 108.800 0.067 0.000 2.404 104 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 104 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 104 G C 1.764 176.688 174.900 0.040 0.000 1.174 104 G CA 0.548 45.681 45.100 0.056 0.000 0.780 104 G HN 0.373 nan 8.290 nan 0.000 0.537 105 L N -0.939 120.289 121.223 0.009 0.000 2.042 105 L HA -0.101 4.239 4.340 0.000 0.000 0.210 105 L C 2.620 179.481 176.870 -0.015 0.000 1.076 105 L CA 1.721 56.545 54.840 -0.026 0.000 0.749 105 L CB -0.298 41.713 42.059 -0.080 0.000 0.893 105 L HN 0.539 nan 8.230 nan 0.000 0.432 106 W N 0.441 121.642 121.300 -0.165 0.000 2.355 106 W HA -0.226 4.434 4.660 -0.000 0.000 0.309 106 W C 2.671 179.161 176.519 -0.048 0.000 1.206 106 W CA 1.843 59.112 57.345 -0.127 0.000 1.284 106 W CB -0.306 29.094 29.460 -0.100 0.000 1.145 106 W HN -0.045 nan 8.180 nan 0.000 0.502 107 S N -0.016 115.706 115.700 0.035 0.000 2.400 107 S HA -0.247 4.223 4.470 0.000 0.000 0.232 107 S C 1.913 176.387 174.600 -0.209 0.000 1.025 107 S CA 1.757 59.863 58.200 -0.157 0.000 0.993 107 S CB -0.837 62.399 63.200 0.059 0.000 0.808 107 S HN 0.462 nan 8.310 nan 0.000 0.478 108 S N 0.271 115.888 115.700 -0.137 0.000 2.562 108 S HA 0.288 4.758 4.470 0.000 0.000 0.221 108 S C 1.534 176.045 174.600 -0.148 0.000 0.975 108 S CA 0.819 58.951 58.200 -0.114 0.000 0.918 108 S CB -0.213 62.949 63.200 -0.063 0.000 0.772 108 S HN 0.757 nan 8.310 nan 0.000 0.531 109 G N 1.556 110.219 108.800 -0.229 0.000 2.184 109 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 109 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 109 G C 0.628 175.454 174.900 -0.124 0.000 0.975 109 G CA 0.558 45.534 45.100 -0.207 0.000 0.642 109 G HN 0.565 nan 8.290 nan 0.000 0.536 110 K N -0.474 119.866 120.400 -0.100 0.000 2.458 110 K HA 0.417 4.737 4.320 0.000 0.000 0.194 110 K C 1.929 178.497 176.600 -0.053 0.000 1.024 110 K CA 0.037 56.288 56.287 -0.060 0.000 1.108 110 K CB 0.042 32.517 32.500 -0.042 0.000 0.846 110 K HN 0.462 nan 8.250 nan 0.000 0.518 111 L N 0.241 121.423 121.223 -0.068 0.000 2.590 111 L HA 0.180 4.521 4.340 0.000 0.000 0.227 111 L C 0.818 177.724 176.870 0.059 0.000 1.099 111 L CA -0.346 54.464 54.840 -0.050 0.000 0.872 111 L CB 0.198 42.142 42.059 -0.192 0.000 1.088 111 L HN 0.017 nan 8.230 nan 0.000 0.479 112 A N 0.455 123.299 122.820 0.040 0.000 2.483 112 A HA 0.121 4.441 4.320 0.000 0.000 0.238 112 A C 0.791 178.410 177.584 0.059 0.000 1.070 112 A CA 0.139 52.215 52.037 0.065 0.000 0.770 112 A CB 0.023 19.031 19.000 0.014 0.000 1.008 112 A HN 0.583 nan 8.150 nan 0.000 0.497 113 N N -0.947 117.798 118.700 0.075 0.000 2.909 113 N HA -0.141 4.599 4.740 0.000 0.000 0.242 113 N C -0.473 175.076 175.510 0.066 0.000 0.975 113 N CA 1.797 54.882 53.050 0.058 0.000 0.921 113 N CB -1.424 37.080 38.487 0.028 0.000 1.112 113 N HN 0.818 nan 8.380 nan 0.000 0.581 114 K N 1.329 121.789 120.400 0.099 0.000 2.144 114 K HA 0.305 4.625 4.320 0.000 0.000 0.270 114 K C 0.888 177.576 176.600 0.146 0.000 1.005 114 K CA -0.147 56.203 56.287 0.105 0.000 0.932 114 K CB 0.745 33.320 32.500 0.125 0.000 1.021 114 K HN 0.205 nan 8.250 nan 0.000 0.462 115 T N -0.695 113.930 114.554 0.119 0.000 2.899 115 T HA 0.376 4.726 4.350 0.000 0.000 0.295 115 T C -0.514 174.318 174.700 0.221 0.000 1.033 115 T CA -0.504 61.682 62.100 0.144 0.000 1.084 115 T CB 0.300 69.216 68.868 0.080 0.000 0.979 115 T HN 0.435 nan 8.240 nan 0.000 0.532 116 F N 1.822 121.806 119.950 0.056 0.000 2.588 116 F HA 0.560 5.087 4.527 0.000 0.000 0.314 116 F C -0.436 175.411 175.800 0.078 0.000 1.134 116 F CA -0.270 57.743 58.000 0.021 0.000 0.961 116 F CB 1.894 40.876 39.000 -0.031 0.000 1.239 116 F HN 1.082 nan 8.300 nan 0.000 0.448 117 S N 4.383 119.704 115.700 -0.632 0.000 2.685 117 S HA 1.009 5.479 4.470 0.000 0.000 0.282 117 S C -1.400 172.714 174.600 -0.810 0.000 1.159 117 S CA -0.313 57.662 58.200 -0.377 0.000 0.833 117 S CB 1.736 64.917 63.200 -0.033 0.000 1.151 117 S HN 1.394 nan 8.310 nan 0.000 0.485 118 A N 0.833 123.403 122.820 -0.417 0.000 2.566 118 A HA 0.902 5.222 4.320 0.000 0.000 0.292 118 A C -1.076 176.487 177.584 -0.035 0.000 1.112 118 A CA -0.952 50.896 52.037 -0.315 0.000 0.707 118 A CB 1.520 20.268 19.000 -0.420 0.000 1.302 118 A HN 0.900 nan 8.150 nan 0.000 0.409 119 M N 0.270 119.880 119.600 0.017 0.000 2.575 119 M HA 0.665 5.145 4.480 0.000 0.000 0.284 119 M C -0.435 175.909 176.300 0.073 0.000 1.253 119 M CA -0.416 54.916 55.300 0.054 0.000 0.861 119 M CB 2.660 35.281 32.600 0.035 0.000 1.733 119 M HN 0.823 nan 8.290 nan 0.000 0.462 120 T N 0.121 114.717 114.554 0.069 0.000 2.731 120 T HA 0.820 5.170 4.350 0.000 0.000 0.300 120 T C -1.828 172.899 174.700 0.045 0.000 1.283 120 T CA -0.410 61.730 62.100 0.067 0.000 1.005 120 T CB 1.799 70.716 68.868 0.081 0.000 1.420 120 T HN 0.927 nan 8.240 nan 0.000 0.503 121 S N 0.089 115.810 115.700 0.035 0.000 2.570 121 S HA 0.937 5.407 4.470 0.000 0.000 0.270 121 S C -1.003 173.600 174.600 0.005 0.000 1.149 121 S CA -0.326 57.883 58.200 0.016 0.000 0.837 121 S CB 1.415 64.615 63.200 0.001 0.000 1.124 121 S HN 1.454 nan 8.310 nan 0.000 0.465 122 A N 0.512 123.331 122.820 -0.003 0.000 2.593 122 A HA 0.700 5.020 4.320 0.000 0.000 0.290 122 A C 0.235 177.808 177.584 -0.018 0.000 1.126 122 A CA -0.775 51.252 52.037 -0.016 0.000 0.695 122 A CB 0.852 19.849 19.000 -0.006 0.000 1.290 122 A HN 0.797 nan 8.150 nan 0.000 0.414 123 Q N 0.075 119.859 119.800 -0.026 0.000 2.297 123 Q HA -0.009 4.331 4.340 0.000 0.000 0.204 123 Q C -0.189 175.806 176.000 -0.007 0.000 0.962 123 Q CA 0.744 56.535 55.803 -0.020 0.000 0.879 123 Q CB 0.049 28.771 28.738 -0.026 0.000 0.947 123 Q HN 0.616 nan 8.270 nan 0.000 0.462 124 N N -0.359 118.340 118.700 -0.002 0.000 2.384 124 N HA 0.107 4.847 4.740 0.000 0.000 0.301 124 N C 0.916 176.433 175.510 0.011 0.000 1.133 124 N CA -0.128 52.926 53.050 0.007 0.000 0.853 124 N CB 2.160 40.654 38.487 0.013 0.000 1.241 124 N HN -0.195 nan 8.380 nan 0.000 0.502 125 V N 1.761 121.683 119.914 0.013 0.000 2.343 125 V HA -0.194 3.926 4.120 0.000 0.000 0.247 125 V C 0.790 176.898 176.094 0.024 0.000 1.051 125 V CA 1.592 63.901 62.300 0.015 0.000 1.036 125 V CB -0.587 31.243 31.823 0.012 0.000 0.654 125 V HN 0.633 nan 8.190 nan 0.000 0.451 126 N N 0.468 119.184 118.700 0.026 0.000 2.380 126 N HA 0.302 5.042 4.740 0.000 0.000 0.255 126 N C 0.996 176.531 175.510 0.041 0.000 1.158 126 N CA 0.427 53.498 53.050 0.036 0.000 0.878 126 N CB 0.602 39.108 38.487 0.033 0.000 1.138 126 N HN 0.429 nan 8.380 nan 0.000 0.509 127 G N -0.128 108.694 108.800 0.036 0.000 3.562 127 G HA2 0.415 4.375 3.960 0.000 0.000 0.279 127 G HA3 0.415 4.375 3.960 0.000 0.000 0.279 127 G C 0.962 175.887 174.900 0.041 0.000 1.314 127 G CA -0.067 45.055 45.100 0.036 0.000 1.189 127 G HN 0.350 nan 8.290 nan 0.000 0.562 128 G N -0.596 108.237 108.800 0.055 0.000 2.184 128 G HA2 -0.276 3.684 3.960 0.000 0.000 0.206 128 G HA3 -0.276 3.684 3.960 0.000 0.000 0.206 128 G C 0.996 175.938 174.900 0.071 0.000 0.995 128 G CA 0.440 45.579 45.100 0.065 0.000 0.651 128 G HN 0.459 nan 8.290 nan 0.000 0.511 129 Q N 0.455 120.298 119.800 0.071 0.000 2.045 129 Q HA -0.058 4.282 4.340 0.000 0.000 0.206 129 Q C 2.335 178.412 176.000 0.128 0.000 0.991 129 Q CA 2.312 58.166 55.803 0.086 0.000 0.851 129 Q CB -0.230 28.555 28.738 0.078 0.000 0.911 129 Q HN 0.768 nan 8.270 nan 0.000 0.418 130 E N -0.496 119.798 120.200 0.156 0.000 2.077 130 E HA -0.178 4.172 4.350 0.000 0.000 0.193 130 E C 2.130 178.818 176.600 0.147 0.000 0.989 130 E CA 1.629 58.174 56.400 0.241 0.000 0.800 130 E CB -0.170 29.712 29.700 0.303 0.000 0.746 130 E HN 0.586 nan 8.360 nan 0.000 0.452 131 T N -1.326 113.289 114.554 0.102 0.000 2.867 131 T HA -0.102 4.248 4.350 0.000 0.000 0.268 131 T C 2.052 176.792 174.700 0.067 0.000 1.057 131 T CA 1.501 63.638 62.100 0.063 0.000 1.136 131 T CB -0.489 68.414 68.868 0.058 0.000 0.874 131 T HN -0.035 nan 8.240 nan 0.000 0.466 132 T N 2.491 117.096 114.554 0.084 0.000 2.746 132 T HA 0.117 4.467 4.350 0.000 0.000 0.267 132 T C 1.899 176.659 174.700 0.100 0.000 1.039 132 T CA 1.232 63.381 62.100 0.082 0.000 1.142 132 T CB -0.498 68.416 68.868 0.077 0.000 0.866 132 T HN 0.309 nan 8.240 nan 0.000 0.444 133 L N 0.883 122.188 121.223 0.136 0.000 2.017 133 L HA -0.168 4.172 4.340 0.000 0.000 0.208 133 L C 2.946 179.953 176.870 0.228 0.000 1.073 133 L CA 1.554 56.509 54.840 0.191 0.000 0.745 133 L CB -0.693 41.554 42.059 0.313 0.000 0.894 133 L HN 0.315 nan 8.230 nan 0.000 0.432 134 Q N 0.207 120.087 119.800 0.132 0.000 2.077 134 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 134 Q C 2.168 178.210 176.000 0.070 0.000 0.989 134 Q CA 2.947 58.787 55.803 0.062 0.000 0.853 134 Q CB -0.187 28.511 28.738 -0.067 0.000 0.907 134 Q HN 0.638 nan 8.270 nan 0.000 0.418 135 T N -1.000 113.580 114.554 0.043 0.000 2.833 135 T HA -0.141 4.209 4.350 0.000 0.000 0.269 135 T C 1.892 176.584 174.700 -0.013 0.000 1.054 135 T CA 1.365 63.471 62.100 0.011 0.000 1.135 135 T CB -0.382 68.496 68.868 0.017 0.000 0.869 135 T HN 0.315 nan 8.240 nan 0.000 0.466 136 L N -1.146 120.089 121.223 0.020 0.000 2.072 136 L HA 0.051 4.391 4.340 0.000 0.000 0.205 136 L C 2.691 179.445 176.870 -0.193 0.000 1.079 136 L CA 1.285 56.120 54.840 -0.009 0.000 0.752 136 L CB -0.587 41.540 42.059 0.113 0.000 0.906 136 L HN 0.187 nan 8.230 nan 0.000 0.436 137 Y N -0.981 119.323 120.300 0.006 0.000 2.200 137 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 137 Y C 2.676 178.424 175.900 -0.253 0.000 1.137 137 Y CA 1.022 59.065 58.100 -0.095 0.000 1.163 137 Y CB -0.283 38.175 38.460 -0.002 0.000 0.988 137 Y HN 0.077 nan 8.280 nan 0.000 0.518 138 M N -0.681 118.898 119.600 -0.035 0.000 2.108 138 M HA -0.207 4.273 4.480 0.000 0.000 0.261 138 M C 2.122 178.328 176.300 -0.156 0.000 1.066 138 M CA 1.703 56.964 55.300 -0.065 0.000 1.107 138 M CB -1.712 30.873 32.600 -0.025 0.000 1.356 138 M HN 0.176 nan 8.290 nan 0.000 0.406 139 T N 1.330 115.690 114.554 -0.324 0.000 2.684 139 T HA -0.121 4.229 4.350 0.000 0.000 0.267 139 T C 1.846 175.883 174.700 -1.105 0.000 1.036 139 T CA 1.871 63.627 62.100 -0.574 0.000 1.148 139 T CB -0.357 68.225 68.868 -0.477 0.000 0.863 139 T HN 0.520 nan 8.240 nan 0.000 0.436 140 A N 1.159 123.162 122.820 -1.361 0.000 2.019 140 A HA -0.038 4.282 4.320 0.000 0.000 0.219 140 A C 2.301 179.433 177.584 -0.755 0.000 1.164 140 A CA 1.344 52.365 52.037 -1.693 0.000 0.644 140 A CB -0.647 17.243 19.000 -1.850 0.000 0.805 140 A HN 0.489 nan 8.150 nan 0.000 0.449 141 M N -1.360 117.996 119.600 -0.407 0.000 2.159 141 M HA -0.139 4.341 4.480 0.000 0.000 0.263 141 M C 1.907 178.165 176.300 -0.071 0.000 1.063 141 M CA 1.228 56.432 55.300 -0.160 0.000 1.110 141 M CB -0.744 31.792 32.600 -0.107 0.000 1.374 141 M HN 0.524 nan 8.290 nan 0.000 0.411 142 H N -1.110 117.851 119.070 -0.181 0.000 2.457 142 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 142 H C 1.396 176.990 175.328 0.442 0.000 1.092 142 H CA 1.207 57.290 56.048 0.058 0.000 1.309 142 H CB 0.028 29.745 29.762 -0.075 0.000 1.382 142 H HN 0.539 nan 8.280 nan 0.000 0.535 143 W N 0.024 121.481 121.300 0.260 0.000 3.139 143 W HA 0.245 4.905 4.660 -0.000 0.000 0.260 143 W C 1.449 178.038 176.519 0.116 0.000 1.312 143 W CA 0.639 58.142 57.345 0.263 0.000 1.606 143 W CB -0.630 28.904 29.460 0.125 0.000 1.118 143 W HN 0.204 nan 8.180 nan 0.000 0.675 144 G N 0.851 109.801 108.800 0.249 0.000 2.221 144 G HA2 -0.078 3.882 3.960 0.000 0.000 0.265 144 G HA3 -0.078 3.882 3.960 0.000 0.000 0.265 144 G C 0.591 175.571 174.900 0.133 0.000 1.041 144 G CA 0.041 45.221 45.100 0.134 0.000 0.807 144 G HN 0.471 nan 8.290 nan 0.000 0.502 145 A N -1.035 121.871 122.820 0.144 0.000 2.406 145 A HA 0.649 4.969 4.320 0.000 0.000 0.243 145 A C 0.674 178.318 177.584 0.101 0.000 1.082 145 A CA 0.313 52.435 52.037 0.142 0.000 0.786 145 A CB 0.915 19.983 19.000 0.113 0.000 1.029 145 A HN 1.204 nan 8.150 nan 0.000 0.495 146 V N 2.961 122.948 119.914 0.122 0.000 2.348 146 V HA 0.207 4.327 4.120 0.000 0.000 0.270 146 V C -0.007 176.178 176.094 0.151 0.000 1.037 146 V CA -0.089 62.273 62.300 0.103 0.000 0.872 146 V CB 0.384 32.255 31.823 0.080 0.000 1.002 146 V HN 0.624 nan 8.190 nan 0.000 0.464 147 L N 5.250 126.563 121.223 0.150 0.000 2.319 147 L HA 0.428 4.768 4.340 0.000 0.000 0.280 147 L C 0.752 177.717 176.870 0.158 0.000 1.099 147 L CA -0.080 54.904 54.840 0.240 0.000 0.828 147 L CB 1.128 43.323 42.059 0.227 0.000 1.150 147 L HN 0.752 nan 8.230 nan 0.000 0.442 148 T N -0.017 114.651 114.554 0.190 0.000 3.444 148 T HA 0.343 4.693 4.350 0.000 0.000 0.265 148 T C -2.138 172.618 174.700 0.092 0.000 1.537 148 T CA -1.626 60.533 62.100 0.097 0.000 1.530 148 T CB 0.231 69.135 68.868 0.061 0.000 0.958 148 T HN 0.301 nan 8.240 nan 0.000 0.684 149 P HA 0.260 nan 4.420 nan 0.000 0.272 149 P C -1.901 175.412 177.300 0.022 0.000 1.230 149 P CA -1.290 61.842 63.100 0.053 0.000 0.788 149 P CB 1.125 32.758 31.700 -0.113 0.000 0.949 150 P HA -0.085 nan 4.420 nan 0.000 0.221 150 P C 1.123 178.428 177.300 0.007 0.000 1.150 150 P CA 1.325 64.437 63.100 0.019 0.000 0.800 150 P CB -0.386 31.341 31.700 0.044 0.000 0.787 151 G N 0.813 109.572 108.800 -0.068 0.000 2.594 151 G HA2 -0.303 3.657 3.960 0.000 0.000 0.297 151 G HA3 -0.303 3.657 3.960 0.000 0.000 0.297 151 G C -0.230 174.510 174.900 -0.268 0.000 1.273 151 G CA 0.443 45.469 45.100 -0.123 0.000 0.974 151 G HN 0.308 nan 8.290 nan 0.000 0.552 152 Y N 1.481 121.789 120.300 0.013 0.000 2.774 152 Y HA 0.371 4.921 4.550 0.000 0.000 0.305 152 Y C 2.402 178.239 175.900 -0.104 0.000 1.067 152 Y CA 0.682 58.758 58.100 -0.041 0.000 1.304 152 Y CB 0.237 38.682 38.460 -0.024 0.000 1.209 152 Y HN 0.660 nan 8.280 nan 0.000 0.543 153 T N -3.640 110.959 114.554 0.075 0.000 3.113 153 T HA -0.058 4.292 4.350 0.000 0.000 0.263 153 T C 0.371 174.982 174.700 -0.148 0.000 1.143 153 T CA 0.633 62.774 62.100 0.069 0.000 1.090 153 T CB 0.352 69.352 68.868 0.220 0.000 0.922 153 T HN 0.199 nan 8.240 nan 0.000 0.521 154 D N 0.112 120.265 120.400 -0.411 0.000 2.477 154 D HA 0.215 4.855 4.640 0.000 0.000 0.234 154 D C -0.136 175.947 176.300 -0.363 0.000 1.048 154 D CA -0.560 53.124 54.000 -0.526 0.000 0.959 154 D CB 2.238 42.464 40.800 -0.956 0.000 1.408 154 D HN 0.074 nan 8.370 nan 0.000 0.496 155 E N 0.679 120.693 120.200 -0.311 0.000 2.476 155 E HA 0.045 4.395 4.350 0.000 0.000 0.191 155 E C 0.994 177.518 176.600 -0.127 0.000 1.064 155 E CA 0.008 56.223 56.400 -0.309 0.000 0.866 155 E CB 0.594 30.154 29.700 -0.233 0.000 0.952 155 E HN 0.073 nan 8.360 nan 0.000 0.492 156 V N 0.994 120.834 119.914 -0.124 0.000 3.647 156 V HA -0.063 4.057 4.120 0.000 0.000 0.279 156 V C 1.483 177.580 176.094 0.005 0.000 1.314 156 V CA 0.187 62.464 62.300 -0.040 0.000 1.125 156 V CB -0.058 31.732 31.823 -0.055 0.000 0.907 156 V HN 0.257 nan 8.190 nan 0.000 0.434 157 I N -0.651 119.918 120.570 -0.001 0.000 2.193 157 I HA -0.083 4.087 4.170 0.000 0.000 0.240 157 I C 2.321 178.581 176.117 0.238 0.000 1.084 157 I CA 1.457 62.796 61.300 0.065 0.000 1.365 157 I CB -1.735 36.264 38.000 -0.002 0.000 1.064 157 I HN 0.219 nan 8.210 nan 0.000 0.410 158 F N 2.047 122.048 119.950 0.084 0.000 2.045 158 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 158 F C 2.552 178.371 175.800 0.032 0.000 1.114 158 F CA 1.572 59.620 58.000 0.080 0.000 1.207 158 F CB -1.172 37.858 39.000 0.050 0.000 0.964 158 F HN 0.169 nan 8.300 nan 0.000 0.486 159 K N -0.215 120.321 120.400 0.227 0.000 2.211 159 K HA -0.101 4.219 4.320 0.000 0.000 0.203 159 K C 1.993 178.634 176.600 0.069 0.000 1.050 159 K CA 1.416 57.770 56.287 0.113 0.000 0.945 159 K CB -0.367 32.179 32.500 0.076 0.000 0.732 159 K HN 0.335 nan 8.250 nan 0.000 0.451 160 S N -0.813 114.929 115.700 0.070 0.000 2.561 160 S HA 0.073 4.543 4.470 0.000 0.000 0.225 160 S C 1.390 176.011 174.600 0.036 0.000 0.977 160 S CA 0.620 58.844 58.200 0.041 0.000 0.926 160 S CB 0.359 63.578 63.200 0.031 0.000 0.769 160 S HN 0.436 nan 8.310 nan 0.000 0.533 161 G N 0.135 108.964 108.800 0.048 0.000 2.255 161 G HA2 0.192 4.152 3.960 0.000 0.000 0.196 161 G HA3 0.192 4.152 3.960 0.000 0.000 0.196 161 G C 0.805 175.732 174.900 0.044 0.000 0.998 161 G CA -0.073 45.045 45.100 0.030 0.000 0.656 161 G HN 1.805 nan 8.290 nan 0.000 0.490 162 G N -0.223 108.629 108.800 0.087 0.000 2.531 162 G HA2 -0.049 3.911 3.960 0.000 0.000 0.283 162 G HA3 -0.049 3.911 3.960 0.000 0.000 0.283 162 G C -0.462 174.414 174.900 -0.041 0.000 1.068 162 G CA 0.517 45.703 45.100 0.144 0.000 1.273 162 G HN 1.233 nan 8.290 nan 0.000 0.532 163 N N 1.884 120.498 118.700 -0.144 0.000 2.558 163 N HA 0.430 5.170 4.740 0.000 0.000 0.242 163 N C -0.668 174.623 175.510 -0.365 0.000 0.979 163 N CA -2.040 50.876 53.050 -0.224 0.000 0.931 163 N CB 1.954 40.390 38.487 -0.084 0.000 1.122 163 N HN 0.189 nan 8.380 nan 0.000 0.508 164 P HA -0.075 nan 4.420 nan 0.000 0.223 164 P C 0.707 177.865 177.300 -0.237 0.000 1.151 164 P CA 1.054 63.801 63.100 -0.587 0.000 0.787 164 P CB 0.137 31.450 31.700 -0.644 0.000 0.788 165 Y N 0.014 120.271 120.300 -0.073 0.000 2.475 165 Y HA 0.313 4.863 4.550 0.000 0.000 0.289 165 Y C 1.528 177.502 175.900 0.123 0.000 1.121 165 Y CA 0.011 58.102 58.100 -0.016 0.000 1.257 165 Y CB 0.134 38.625 38.460 0.052 0.000 1.026 165 Y HN 0.026 nan 8.280 nan 0.000 0.555 166 G N -0.483 108.430 108.800 0.189 0.000 2.352 166 G HA2 0.368 4.328 3.960 0.000 0.000 0.305 166 G HA3 0.368 4.328 3.960 0.000 0.000 0.305 166 G C -1.523 173.429 174.900 0.087 0.000 1.537 166 G CA -0.793 44.404 45.100 0.162 0.000 0.959 166 G HN 0.222 nan 8.290 nan 0.000 0.668 167 A N 0.283 123.137 122.820 0.058 0.000 2.546 167 A HA 0.606 4.926 4.320 0.000 0.000 0.243 167 A C 0.977 178.588 177.584 0.044 0.000 1.063 167 A CA 1.130 53.188 52.037 0.035 0.000 0.757 167 A CB -0.128 18.886 19.000 0.022 0.000 0.991 167 A HN 2.332 nan 8.150 nan 0.000 0.503 168 S N 1.389 117.109 115.700 0.034 0.000 2.614 168 S HA 0.604 5.074 4.470 0.000 0.000 0.275 168 S C -0.928 173.685 174.600 0.022 0.000 1.161 168 S CA -0.676 57.546 58.200 0.037 0.000 0.969 168 S CB 1.216 64.450 63.200 0.057 0.000 1.059 168 S HN 0.828 nan 8.310 nan 0.000 0.482 169 V N 2.547 122.470 119.914 0.015 0.000 2.581 169 V HA 0.557 4.677 4.120 0.000 0.000 0.303 169 V C 0.156 176.251 176.094 0.003 0.000 1.041 169 V CA -0.582 61.721 62.300 0.004 0.000 0.907 169 V CB 2.146 33.965 31.823 -0.006 0.000 0.994 169 V HN 1.010 nan 8.190 nan 0.000 0.442 170 T N 4.233 118.787 114.554 0.000 0.000 2.723 170 T HA 0.444 4.794 4.350 0.000 0.000 0.297 170 T C 0.326 175.020 174.700 -0.009 0.000 0.925 170 T CA -0.086 62.013 62.100 -0.002 0.000 1.030 170 T CB 0.819 69.687 68.868 0.000 0.000 0.905 170 T HN 0.896 nan 8.240 nan 0.000 0.502 171 A N 4.094 126.905 122.820 -0.014 0.000 2.444 171 A HA 0.312 4.632 4.320 0.000 0.000 0.273 171 A C 1.236 178.809 177.584 -0.018 0.000 1.136 171 A CA -0.583 51.441 52.037 -0.021 0.000 0.799 171 A CB -0.086 18.895 19.000 -0.032 0.000 1.081 171 A HN 0.860 nan 8.150 nan 0.000 0.509 172 N N 2.620 121.310 118.700 -0.015 0.000 2.143 172 N HA 0.196 4.936 4.740 0.000 0.000 0.222 172 N C 0.940 176.444 175.510 -0.009 0.000 1.264 172 N CA 1.040 54.083 53.050 -0.011 0.000 0.897 172 N CB 0.411 38.894 38.487 -0.008 0.000 1.092 172 N HN 1.217 nan 8.380 nan 0.000 0.516 173 G N 0.925 109.718 108.800 -0.012 0.000 2.990 173 G HA2 -0.372 3.588 3.960 0.000 0.000 0.225 173 G HA3 -0.372 3.588 3.960 0.000 0.000 0.225 173 G C 0.117 175.013 174.900 -0.007 0.000 1.304 173 G CA 0.592 45.688 45.100 -0.007 0.000 0.816 173 G HN 0.570 nan 8.290 nan 0.000 0.528 174 Q N 2.691 122.486 119.800 -0.007 0.000 2.479 174 Q HA 0.484 4.824 4.340 0.000 0.000 0.267 174 Q C -1.671 174.320 176.000 -0.015 0.000 1.071 174 Q CA -0.435 55.362 55.803 -0.009 0.000 0.935 174 Q CB 0.309 29.043 28.738 -0.008 0.000 1.295 174 Q HN 0.456 nan 8.270 nan 0.000 0.476 175 P HA 0.023 nan 4.420 nan 0.000 0.275 175 P C -0.981 176.302 177.300 -0.028 0.000 1.270 175 P CA -0.522 62.561 63.100 -0.027 0.000 0.791 175 P CB 0.472 32.154 31.700 -0.029 0.000 1.089 176 L N -0.090 121.110 121.223 -0.037 0.000 2.426 176 L HA 0.146 4.486 4.340 0.000 0.000 0.271 176 L C 0.378 177.231 176.870 -0.027 0.000 1.169 176 L CA 0.308 55.128 54.840 -0.035 0.000 0.836 176 L CB -0.725 41.306 42.059 -0.047 0.000 1.112 176 L HN 0.199 nan 8.230 nan 0.000 0.465 177 L N 1.526 122.737 121.223 -0.020 0.000 2.453 177 L HA 0.168 4.508 4.340 0.000 0.000 0.261 177 L C 1.477 178.339 176.870 -0.014 0.000 1.179 177 L CA -0.443 54.389 54.840 -0.014 0.000 0.813 177 L CB 0.316 42.371 42.059 -0.008 0.000 1.110 177 L HN 0.634 nan 8.230 nan 0.000 0.466 178 E N 1.571 121.764 120.200 -0.011 0.000 2.118 178 E HA -0.219 4.131 4.350 0.000 0.000 0.195 178 E C 1.523 178.121 176.600 -0.004 0.000 0.992 178 E CA 1.800 58.194 56.400 -0.010 0.000 0.804 178 E CB 0.080 29.776 29.700 -0.007 0.000 0.741 178 E HN 0.619 nan 8.360 nan 0.000 0.458 179 N N 0.794 119.495 118.700 0.001 0.000 2.084 179 N HA -0.146 4.594 4.740 0.000 0.000 0.190 179 N C 1.264 176.779 175.510 0.008 0.000 1.030 179 N CA 1.499 54.554 53.050 0.009 0.000 0.849 179 N CB -0.419 38.077 38.487 0.016 0.000 1.012 179 N HN 0.269 nan 8.380 nan 0.000 0.423 180 D N 1.189 121.590 120.400 0.002 0.000 2.117 180 D HA -0.092 4.548 4.640 0.000 0.000 0.197 180 D C 2.076 178.372 176.300 -0.006 0.000 0.987 180 D CA 0.865 54.864 54.000 -0.001 0.000 0.829 180 D CB -0.173 40.622 40.800 -0.008 0.000 0.961 180 D HN 0.311 nan 8.370 nan 0.000 0.460 181 R N 0.517 121.010 120.500 -0.013 0.000 2.092 181 R HA 0.040 4.380 4.340 0.000 0.000 0.231 181 R C 2.240 178.537 176.300 -0.005 0.000 1.119 181 R CA 1.103 57.191 56.100 -0.019 0.000 0.970 181 R CB -0.176 30.108 30.300 -0.027 0.000 0.864 181 R HN 0.086 nan 8.270 nan 0.000 0.440 182 A N 0.212 123.034 122.820 0.003 0.000 1.968 182 A HA -0.107 4.213 4.320 0.000 0.000 0.217 182 A C 2.165 179.772 177.584 0.038 0.000 1.169 182 A CA 1.358 53.404 52.037 0.015 0.000 0.638 182 A CB -0.370 18.633 19.000 0.005 0.000 0.812 182 A HN 0.242 nan 8.150 nan 0.000 0.446 183 S N -0.227 115.491 115.700 0.030 0.000 2.348 183 S HA -0.137 4.333 4.470 0.000 0.000 0.221 183 S C 1.883 176.518 174.600 0.058 0.000 1.033 183 S CA 1.544 59.772 58.200 0.047 0.000 1.010 183 S CB -0.469 62.747 63.200 0.026 0.000 0.891 183 S HN 0.499 nan 8.310 nan 0.000 0.442 184 I N 1.198 121.783 120.570 0.026 0.000 2.179 184 I HA -0.208 3.962 4.170 0.000 0.000 0.242 184 I C 2.787 178.911 176.117 0.012 0.000 1.088 184 I CA 1.334 62.640 61.300 0.009 0.000 1.357 184 I CB -0.351 37.640 38.000 -0.016 0.000 1.051 184 I HN 0.233 nan 8.210 nan 0.000 0.409 185 R N -0.414 120.098 120.500 0.020 0.000 2.096 185 R HA -0.265 4.075 4.340 0.000 0.000 0.240 185 R C 2.394 178.717 176.300 0.037 0.000 1.139 185 R CA 2.120 58.232 56.100 0.021 0.000 0.952 185 R CB -0.784 29.530 30.300 0.024 0.000 0.854 185 R HN 0.471 nan 8.270 nan 0.000 0.436 186 H N 0.730 119.789 119.070 -0.018 0.000 2.326 186 H HA -0.105 4.451 4.556 0.000 0.000 0.301 186 H C 2.219 177.538 175.328 -0.015 0.000 1.081 186 H CA 1.994 58.031 56.048 -0.017 0.000 1.334 186 H CB -0.101 29.648 29.762 -0.022 0.000 1.385 186 H HN 0.178 nan 8.280 nan 0.000 0.504 187 Q N -0.031 119.708 119.800 -0.102 0.000 2.077 187 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 187 Q C 2.215 178.132 176.000 -0.138 0.000 0.989 187 Q CA 2.508 58.232 55.803 -0.132 0.000 0.853 187 Q CB -0.065 28.660 28.738 -0.021 0.000 0.907 187 Q HN 0.449 nan 8.270 nan 0.000 0.418 188 V N 0.530 120.392 119.914 -0.087 0.000 2.323 188 V HA -0.207 3.913 4.120 0.000 0.000 0.244 188 V C 2.473 178.521 176.094 -0.076 0.000 1.041 188 V CA 1.993 64.255 62.300 -0.063 0.000 1.025 188 V CB -0.742 31.062 31.823 -0.033 0.000 0.656 188 V HN 0.400 nan 8.190 nan 0.000 0.451 189 R N 0.560 121.008 120.500 -0.087 0.000 2.091 189 R HA -0.225 4.115 4.340 0.000 0.000 0.238 189 R C 2.502 178.736 176.300 -0.110 0.000 1.136 189 R CA 2.143 58.198 56.100 -0.075 0.000 0.959 189 R CB -0.341 29.931 30.300 -0.046 0.000 0.856 189 R HN 0.460 nan 8.270 nan 0.000 0.437 190 R N 0.404 120.775 120.500 -0.216 0.000 2.073 190 R HA -0.202 4.138 4.340 0.000 0.000 0.234 190 R C 2.398 178.628 176.300 -0.116 0.000 1.134 190 R CA 2.087 58.059 56.100 -0.214 0.000 0.952 190 R CB -0.315 29.738 30.300 -0.411 0.000 0.850 190 R HN 0.413 nan 8.270 nan 0.000 0.433 191 Q N 0.139 119.877 119.800 -0.103 0.000 2.084 191 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 191 Q C 1.972 177.950 176.000 -0.036 0.000 0.978 191 Q CA 1.911 57.683 55.803 -0.052 0.000 0.844 191 Q CB 0.090 28.803 28.738 -0.042 0.000 0.898 191 Q HN 0.302 nan 8.270 nan 0.000 0.426 192 V N 1.156 121.046 119.914 -0.040 0.000 2.295 192 V HA -0.266 3.854 4.120 0.000 0.000 0.246 192 V C 2.003 178.081 176.094 -0.026 0.000 1.049 192 V CA 2.248 64.531 62.300 -0.028 0.000 1.024 192 V CB -0.569 31.240 31.823 -0.023 0.000 0.648 192 V HN 0.428 nan 8.190 nan 0.000 0.447 193 E N 0.003 120.184 120.200 -0.031 0.000 2.058 193 E HA -0.225 4.125 4.350 0.000 0.000 0.194 193 E C 2.240 178.829 176.600 -0.018 0.000 0.997 193 E CA 1.445 57.831 56.400 -0.023 0.000 0.801 193 E CB -0.260 29.425 29.700 -0.025 0.000 0.746 193 E HN 0.488 nan 8.360 nan 0.000 0.450 194 L N 0.657 121.868 121.223 -0.020 0.000 2.012 194 L HA -0.209 4.131 4.340 0.000 0.000 0.210 194 L C 2.605 179.471 176.870 -0.006 0.000 1.073 194 L CA 1.419 56.253 54.840 -0.010 0.000 0.748 194 L CB -0.654 41.401 42.059 -0.006 0.000 0.891 194 L HN 0.200 nan 8.230 nan 0.000 0.431 195 T N -0.212 114.337 114.554 -0.010 0.000 2.708 195 T HA -0.179 4.171 4.350 0.000 0.000 0.266 195 T C 2.022 176.711 174.700 -0.018 0.000 1.037 195 T CA 1.282 63.375 62.100 -0.012 0.000 1.146 195 T CB -0.337 68.520 68.868 -0.019 0.000 0.865 195 T HN 0.447 nan 8.240 nan 0.000 0.435 196 A N 1.834 124.642 122.820 -0.020 0.000 1.908 196 A HA -0.175 4.145 4.320 0.000 0.000 0.218 196 A C 2.280 179.856 177.584 -0.013 0.000 1.181 196 A CA 1.741 53.767 52.037 -0.019 0.000 0.627 196 A CB -0.490 18.500 19.000 -0.016 0.000 0.818 196 A HN 0.473 nan 8.150 nan 0.000 0.445 197 K N -0.624 119.770 120.400 -0.010 0.000 2.026 197 K HA -0.041 4.279 4.320 0.000 0.000 0.208 197 K C 1.887 178.484 176.600 -0.005 0.000 1.048 197 K CA 1.407 57.691 56.287 -0.006 0.000 0.929 197 K CB -0.389 32.109 32.500 -0.003 0.000 0.713 197 K HN 0.443 nan 8.250 nan 0.000 0.439 198 L N 0.957 122.178 121.223 -0.004 0.000 2.042 198 L HA -0.217 4.123 4.340 0.000 0.000 0.210 198 L C 2.273 179.138 176.870 -0.007 0.000 1.076 198 L CA 1.204 56.043 54.840 -0.003 0.000 0.749 198 L CB -0.378 41.682 42.059 0.002 0.000 0.893 198 L HN 0.170 nan 8.230 nan 0.000 0.432 199 L N -1.145 120.070 121.223 -0.013 0.000 2.056 199 L HA -0.163 4.177 4.340 0.000 0.000 0.207 199 L C 2.712 179.574 176.870 -0.014 0.000 1.078 199 L CA 0.891 55.721 54.840 -0.018 0.000 0.749 199 L CB -0.590 41.452 42.059 -0.029 0.000 0.901 199 L HN 0.252 nan 8.230 nan 0.000 0.433 200 E N 0.706 120.899 120.200 -0.012 0.000 2.077 200 E HA -0.171 4.179 4.350 0.000 0.000 0.193 200 E C 2.142 178.738 176.600 -0.006 0.000 0.989 200 E CA 1.393 57.788 56.400 -0.009 0.000 0.800 200 E CB -0.205 29.491 29.700 -0.007 0.000 0.746 200 E HN 0.452 nan 8.360 nan 0.000 0.452 201 G N 0.155 108.952 108.800 -0.005 0.000 2.432 201 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 201 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 201 G C 1.609 176.507 174.900 -0.004 0.000 1.135 201 G CA 0.923 46.020 45.100 -0.004 0.000 0.767 201 G HN 0.415 nan 8.290 nan 0.000 0.550 202 G N -1.077 107.719 108.800 -0.006 0.000 2.484 202 G HA2 0.295 4.255 3.960 0.000 0.000 0.218 202 G HA3 0.295 4.255 3.960 0.000 0.000 0.218 202 G C 0.531 175.427 174.900 -0.007 0.000 1.130 202 G CA 1.380 46.476 45.100 -0.007 0.000 0.784 202 G HN 0.950 nan 8.290 nan 0.000 0.543 203 S N 0.000 115.696 115.700 -0.007 0.000 2.498 203 S HA 0.000 4.470 4.470 0.000 0.000 0.327 203 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 203 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517