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 3ctm_1_F DATA FIRST_RESID 3 DATA SEQUENCE EIESYCNKEL GPLPTKAPTL SKNVLDLFSL KGKVASVTGS SGGIGWAVAE DATA SEQUENCE AYAQAGADVA IWYNSHPADE KAEHLQKTYG VHSKAYKCNI SDPKSVEETI DATA SEQUENCE SQQEKDFGTI DVFVANAGVT WTQGPEXXXX XXXXXNKIIS VDLNGVYYCS DATA SEQUENCE HNIGKIFKKN GKGSLIITSS ISGKIVNIPQ LQAPYNTAKA ACTHLAKSLA DATA SEQUENCE IEWAPFARVN TISPGYIDTD ITDFASKDMK AKWWQLTPLG REGLTQELVG DATA SEQUENCE GYLYLASNAS TFTTGSDVVI DGGYTCP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.597 176.600 -0.006 0.000 1.382 3 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 3 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 4 I N 1.802 122.372 120.570 -0.001 0.000 2.321 4 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 4 I C -0.062 176.049 176.117 -0.010 0.000 0.998 4 I CA -0.297 61.003 61.300 0.001 0.000 1.227 4 I CB 1.017 39.027 38.000 0.016 0.000 1.368 4 I HN 0.275 nan 8.210 nan 0.000 0.466 5 E N 4.160 124.337 120.200 -0.038 0.000 2.166 5 E HA 0.264 4.614 4.350 -0.000 0.000 0.275 5 E C -0.668 175.874 176.600 -0.097 0.000 0.941 5 E CA -0.464 55.894 56.400 -0.070 0.000 0.784 5 E CB 2.238 31.874 29.700 -0.106 0.000 1.115 5 E HN 0.556 nan 8.360 nan 0.000 0.399 6 S N 2.160 117.830 115.700 -0.051 0.000 2.576 6 S HA 0.041 4.510 4.470 -0.000 0.000 0.276 6 S C 0.438 175.000 174.600 -0.064 0.000 1.339 6 S CA -0.014 58.187 58.200 0.001 0.000 1.039 6 S CB 0.329 63.548 63.200 0.032 0.000 0.902 6 S HN 0.472 nan 8.310 nan 0.000 0.516 7 Y N 1.875 122.179 120.300 0.007 0.000 2.475 7 Y HA 0.048 4.598 4.550 -0.000 0.000 0.289 7 Y C 2.369 178.270 175.900 0.003 0.000 1.121 7 Y CA 0.578 58.681 58.100 0.005 0.000 1.257 7 Y CB -0.200 38.262 38.460 0.003 0.000 1.026 7 Y HN 0.720 nan 8.280 nan 0.000 0.555 8 C N -1.092 118.290 119.300 0.137 0.000 2.538 8 C HA 0.127 4.586 4.460 -0.000 0.000 0.281 8 C C 0.626 175.642 174.990 0.043 0.000 1.320 8 C CA 0.209 59.270 59.018 0.073 0.000 1.714 8 C CB -0.544 27.222 27.740 0.043 0.000 2.095 8 C HN 0.379 nan 8.230 nan 0.000 0.497 9 N N 0.151 118.872 118.700 0.035 0.000 2.572 9 N HA 0.159 4.899 4.740 -0.000 0.000 0.287 9 N C 0.061 175.585 175.510 0.024 0.000 1.136 9 N CA -0.189 52.879 53.050 0.031 0.000 0.900 9 N CB 0.823 39.329 38.487 0.032 0.000 1.484 9 N HN 0.040 nan 8.380 nan 0.000 0.526 10 K N 1.474 121.883 120.400 0.016 0.000 2.439 10 K HA -0.041 4.279 4.320 -0.000 0.000 0.197 10 K C 0.523 177.135 176.600 0.021 0.000 1.041 10 K CA 0.591 56.881 56.287 0.005 0.000 0.970 10 K CB 0.393 32.890 32.500 -0.006 0.000 0.773 10 K HN 0.535 nan 8.250 nan 0.000 0.479 11 E N 0.496 120.722 120.200 0.043 0.000 2.482 11 E HA -0.030 4.319 4.350 -0.000 0.000 0.196 11 E C 1.330 177.968 176.600 0.062 0.000 1.047 11 E CA 0.046 56.482 56.400 0.061 0.000 0.869 11 E CB 0.022 29.781 29.700 0.099 0.000 0.836 11 E HN -0.022 nan 8.360 nan 0.000 0.520 12 L N -0.575 120.676 121.223 0.046 0.000 2.131 12 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 12 L C 1.367 178.257 176.870 0.033 0.000 1.092 12 L CA 1.791 56.656 54.840 0.041 0.000 0.759 12 L CB -1.317 40.761 42.059 0.031 0.000 0.903 12 L HN 0.270 nan 8.230 nan 0.000 0.435 13 G N -0.917 107.897 108.800 0.023 0.000 2.681 13 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 13 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 13 G C -2.330 172.576 174.900 0.010 0.000 1.353 13 G CA -0.400 44.709 45.100 0.015 0.000 0.872 13 G HN 0.163 nan 8.290 nan 0.000 0.557 14 P HA 0.321 nan 4.420 nan 0.000 0.263 14 P C 0.353 177.660 177.300 0.011 0.000 1.195 14 P CA 0.222 63.325 63.100 0.005 0.000 0.762 14 P CB 0.263 31.965 31.700 0.004 0.000 0.799 15 L N 5.728 126.959 121.223 0.014 0.000 2.421 15 L HA 0.452 4.792 4.340 -0.000 0.000 0.263 15 L C -1.399 175.482 176.870 0.017 0.000 1.122 15 L CA -1.995 52.857 54.840 0.021 0.000 0.804 15 L CB 0.273 42.350 42.059 0.031 0.000 1.150 15 L HN 0.290 nan 8.230 nan 0.000 0.457 16 P HA 0.223 nan 4.420 nan 0.000 0.282 16 P C -0.824 176.488 177.300 0.019 0.000 1.259 16 P CA -0.505 62.608 63.100 0.022 0.000 0.826 16 P CB 0.921 32.631 31.700 0.017 0.000 1.064 17 T N -0.902 113.668 114.554 0.027 0.000 2.898 17 T HA 0.247 4.597 4.350 -0.000 0.000 0.301 17 T C 0.290 174.999 174.700 0.014 0.000 1.049 17 T CA -0.740 61.375 62.100 0.024 0.000 1.095 17 T CB 0.127 69.015 68.868 0.034 0.000 0.976 17 T HN 0.142 nan 8.240 nan 0.000 0.539 18 K N 1.591 121.997 120.400 0.009 0.000 2.412 18 K HA 0.478 4.798 4.320 -0.000 0.000 0.281 18 K C 0.518 177.115 176.600 -0.005 0.000 1.027 18 K CA 0.034 56.320 56.287 -0.002 0.000 0.989 18 K CB 0.116 32.615 32.500 -0.003 0.000 0.935 18 K HN 0.854 nan 8.250 nan 0.000 0.475 19 A N 5.284 128.092 122.820 -0.020 0.000 2.498 19 A HA 0.219 4.539 4.320 -0.000 0.000 0.239 19 A C -1.780 175.787 177.584 -0.027 0.000 1.068 19 A CA -0.982 51.035 52.037 -0.033 0.000 0.766 19 A CB -0.614 18.350 19.000 -0.060 0.000 1.003 19 A HN 0.596 nan 8.150 nan 0.000 0.497 20 P HA 0.279 nan 4.420 nan 0.000 0.274 20 P C -0.202 177.077 177.300 -0.036 0.000 1.231 20 P CA -0.127 62.955 63.100 -0.030 0.000 0.790 20 P CB 0.503 32.182 31.700 -0.034 0.000 0.951 21 T N 0.449 114.984 114.554 -0.032 0.000 2.817 21 T HA 0.584 4.934 4.350 -0.000 0.000 0.293 21 T C 0.191 174.869 174.700 -0.036 0.000 0.964 21 T CA -0.648 61.434 62.100 -0.031 0.000 1.085 21 T CB 0.159 69.013 68.868 -0.024 0.000 0.921 21 T HN 0.221 nan 8.240 nan 0.000 0.502 22 L N 2.012 123.212 121.223 -0.037 0.000 2.323 22 L HA 0.593 4.933 4.340 -0.000 0.000 0.265 22 L C 0.763 177.615 176.870 -0.030 0.000 1.012 22 L CA -1.337 53.477 54.840 -0.042 0.000 0.820 22 L CB 2.082 44.109 42.059 -0.052 0.000 1.334 22 L HN 0.755 nan 8.230 nan 0.000 0.427 23 S N 0.199 115.883 115.700 -0.027 0.000 2.573 23 S HA 0.059 4.529 4.470 -0.000 0.000 0.277 23 S C 0.945 175.540 174.600 -0.009 0.000 1.346 23 S CA -0.143 58.049 58.200 -0.013 0.000 1.034 23 S CB 0.588 63.786 63.200 -0.004 0.000 0.879 23 S HN 0.650 nan 8.310 nan 0.000 0.528 24 K N 1.848 122.247 120.400 -0.002 0.000 2.432 24 K HA 0.031 4.350 4.320 -0.000 0.000 0.196 24 K C 0.481 177.088 176.600 0.012 0.000 1.038 24 K CA 0.214 56.502 56.287 0.001 0.000 0.986 24 K CB -0.180 32.321 32.500 0.002 0.000 0.782 24 K HN 0.451 nan 8.250 nan 0.000 0.485 25 N N 1.107 119.819 118.700 0.020 0.000 2.444 25 N HA 0.030 4.770 4.740 -0.000 0.000 0.262 25 N C 1.095 176.640 175.510 0.058 0.000 0.974 25 N CA -0.068 53.004 53.050 0.037 0.000 0.933 25 N CB 1.611 40.120 38.487 0.038 0.000 1.137 25 N HN -0.289 nan 8.380 nan 0.000 0.498 26 V N 4.633 124.594 119.914 0.079 0.000 2.277 26 V HA -0.336 3.783 4.120 -0.000 0.000 0.255 26 V C 2.380 178.614 176.094 0.234 0.000 1.074 26 V CA 1.732 64.116 62.300 0.139 0.000 1.058 26 V CB -0.744 31.183 31.823 0.175 0.000 0.656 26 V HN 0.655 nan 8.190 nan 0.000 0.449 27 L N -0.161 121.181 121.223 0.199 0.000 2.083 27 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 27 L C 2.397 179.396 176.870 0.215 0.000 1.083 27 L CA 1.566 56.544 54.840 0.230 0.000 0.752 27 L CB -0.873 41.255 42.059 0.114 0.000 0.899 27 L HN 0.341 nan 8.230 nan 0.000 0.433 28 D N 0.379 120.852 120.400 0.123 0.000 2.263 28 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 28 D C 2.324 178.656 176.300 0.053 0.000 0.971 28 D CA 1.037 55.084 54.000 0.078 0.000 0.867 28 D CB -0.022 40.803 40.800 0.041 0.000 0.929 28 D HN 0.347 nan 8.370 nan 0.000 0.492 29 L N -0.675 120.566 121.223 0.029 0.000 2.291 29 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 29 L C 1.761 178.495 176.870 -0.227 0.000 1.120 29 L CA 0.530 55.291 54.840 -0.131 0.000 0.799 29 L CB -0.249 41.669 42.059 -0.235 0.000 0.925 29 L HN -0.050 nan 8.230 nan 0.000 0.446 30 F N -0.968 118.987 119.950 0.009 0.000 2.743 30 F HA 0.071 4.597 4.527 -0.001 0.000 0.297 30 F C 1.757 177.555 175.800 -0.004 0.000 1.131 30 F CA -0.029 57.979 58.000 0.014 0.000 1.426 30 F CB -0.028 38.998 39.000 0.043 0.000 1.116 30 F HN -0.150 nan 8.300 nan 0.000 0.583 31 S N 0.805 116.583 115.700 0.130 0.000 2.560 31 S HA 0.172 4.642 4.470 -0.000 0.000 0.284 31 S C 0.755 175.364 174.600 0.015 0.000 1.327 31 S CA -0.204 58.038 58.200 0.071 0.000 1.055 31 S CB 0.405 63.636 63.200 0.051 0.000 0.868 31 S HN 0.264 nan 8.310 nan 0.000 0.506 32 L N 3.757 124.983 121.223 0.004 0.000 2.959 32 L HA 0.245 4.584 4.340 -0.000 0.000 0.259 32 L C 0.417 177.280 176.870 -0.011 0.000 1.185 32 L CA -0.152 54.666 54.840 -0.038 0.000 0.998 32 L CB 0.064 42.068 42.059 -0.091 0.000 1.337 32 L HN 0.546 nan 8.230 nan 0.000 0.555 33 K N 0.983 121.391 120.400 0.012 0.000 2.511 33 K HA 0.143 4.463 4.320 -0.000 0.000 0.280 33 K C 1.203 177.819 176.600 0.027 0.000 1.008 33 K CA 0.853 57.158 56.287 0.030 0.000 1.050 33 K CB 0.325 32.845 32.500 0.034 0.000 0.889 33 K HN 0.288 nan 8.250 nan 0.000 0.484 34 G N 2.189 111.018 108.800 0.049 0.000 2.159 34 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 34 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 34 G C -0.171 174.755 174.900 0.043 0.000 0.977 34 G CA 0.283 45.414 45.100 0.052 0.000 0.652 34 G HN 0.547 nan 8.290 nan 0.000 0.531 35 K N -0.631 119.786 120.400 0.028 0.000 2.281 35 K HA 0.724 5.043 4.320 -0.000 0.000 0.242 35 K C -0.548 176.060 176.600 0.013 0.000 0.971 35 K CA -0.917 55.373 56.287 0.005 0.000 0.834 35 K CB 2.867 35.340 32.500 -0.045 0.000 1.181 35 K HN 0.022 nan 8.250 nan 0.000 0.435 36 V N 1.566 121.480 119.914 -0.000 0.000 2.448 36 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 36 V C -0.632 175.415 176.094 -0.079 0.000 1.025 36 V CA -0.814 61.456 62.300 -0.050 0.000 0.859 36 V CB 1.388 33.187 31.823 -0.041 0.000 0.988 36 V HN 0.898 nan 8.190 nan 0.000 0.431 37 A N 3.483 126.230 122.820 -0.121 0.000 2.324 37 A HA 0.843 5.163 4.320 -0.000 0.000 0.330 37 A C -0.153 177.377 177.584 -0.090 0.000 1.165 37 A CA -0.476 51.514 52.037 -0.077 0.000 0.813 37 A CB 1.616 20.590 19.000 -0.044 0.000 1.197 37 A HN 0.746 nan 8.150 nan 0.000 0.484 38 S N 1.087 116.736 115.700 -0.084 0.000 2.561 38 S HA 0.625 5.094 4.470 -0.000 0.000 0.303 38 S C -1.230 173.093 174.600 -0.462 0.000 1.110 38 S CA -0.404 57.708 58.200 -0.148 0.000 1.034 38 S CB 0.862 64.049 63.200 -0.023 0.000 1.010 38 S HN 0.890 nan 8.310 nan 0.000 0.482 39 V N 4.814 124.534 119.914 -0.324 0.000 2.447 39 V HA 0.434 4.554 4.120 -0.000 0.000 0.292 39 V C 0.631 176.378 176.094 -0.578 0.000 1.021 39 V CA -0.856 61.192 62.300 -0.420 0.000 0.850 39 V CB 1.270 33.002 31.823 -0.152 0.000 1.005 39 V HN 0.987 nan 8.190 nan 0.000 0.426 40 T N 0.785 114.794 114.554 -0.908 0.000 2.813 40 T HA 0.486 4.835 4.350 -0.000 0.000 0.297 40 T C 1.190 175.759 174.700 -0.218 0.000 1.036 40 T CA 0.480 62.094 62.100 -0.809 0.000 1.044 40 T CB 1.180 69.572 68.868 -0.793 0.000 0.993 40 T HN 2.132 nan 8.240 nan 0.000 0.535 41 G N 0.917 109.720 108.800 0.005 0.000 2.341 41 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.292 41 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.292 41 G C 0.450 175.424 174.900 0.123 0.000 1.021 41 G CA 0.444 45.598 45.100 0.090 0.000 0.905 41 G HN 1.692 nan 8.290 nan 0.000 0.508 42 S N -1.153 114.667 115.700 0.201 0.000 2.574 42 S HA 0.413 4.883 4.470 -0.000 0.000 0.242 42 S C 1.743 176.547 174.600 0.340 0.000 0.982 42 S CA 0.738 59.097 58.200 0.265 0.000 0.977 42 S CB 0.631 63.986 63.200 0.259 0.000 0.814 42 S HN 1.240 nan 8.310 nan 0.000 0.464 43 S N 0.087 115.935 115.700 0.248 0.000 2.528 43 S HA 0.543 5.013 4.470 -0.000 0.000 0.219 43 S C 0.921 175.545 174.600 0.039 0.000 0.985 43 S CA 0.179 58.458 58.200 0.132 0.000 0.914 43 S CB 0.176 63.475 63.200 0.166 0.000 0.776 43 S HN 0.827 nan 8.310 nan 0.000 0.526 44 G N -1.195 107.687 108.800 0.137 0.000 2.548 44 G HA2 0.582 4.542 3.960 -0.000 0.000 0.301 44 G HA3 0.582 4.542 3.960 -0.000 0.000 0.301 44 G C 0.119 175.135 174.900 0.194 0.000 1.349 44 G CA -0.029 45.149 45.100 0.131 0.000 0.792 44 G HN 1.090 nan 8.290 nan 0.000 0.481 45 G N -0.551 108.353 108.800 0.174 0.000 2.591 45 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.278 45 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.278 45 G C 1.225 176.182 174.900 0.095 0.000 1.293 45 G CA 0.313 45.492 45.100 0.132 0.000 0.930 45 G HN 1.292 nan 8.290 nan 0.000 0.562 46 I N 1.277 121.862 120.570 0.025 0.000 2.121 46 I HA -0.283 3.886 4.170 -0.000 0.000 0.243 46 I C 3.178 179.202 176.117 -0.156 0.000 1.047 46 I CA 2.912 64.165 61.300 -0.079 0.000 1.308 46 I CB -2.291 35.658 38.000 -0.086 0.000 1.015 46 I HN 0.906 nan 8.210 nan 0.000 0.410 47 G N 0.318 109.070 108.800 -0.080 0.000 2.553 47 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.218 47 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.218 47 G C 1.613 176.497 174.900 -0.028 0.000 1.195 47 G CA 0.923 45.972 45.100 -0.086 0.000 0.779 47 G HN 0.619 nan 8.290 nan 0.000 0.577 48 W N 1.805 123.061 121.300 -0.074 0.000 2.335 48 W HA -0.131 4.529 4.660 -0.001 0.000 0.311 48 W C 2.664 179.135 176.519 -0.080 0.000 1.213 48 W CA 1.932 59.254 57.345 -0.038 0.000 1.274 48 W CB -0.304 29.161 29.460 0.008 0.000 1.148 48 W HN 0.351 nan 8.180 nan 0.000 0.498 49 A N 0.692 123.320 122.820 -0.320 0.000 1.873 49 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 49 A C 2.078 179.342 177.584 -0.533 0.000 1.193 49 A CA 2.793 54.567 52.037 -0.438 0.000 0.629 49 A CB -1.294 17.567 19.000 -0.232 0.000 0.826 49 A HN 0.194 nan 8.150 nan 0.000 0.447 50 V N -0.254 119.324 119.914 -0.561 0.000 2.295 50 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 50 V C 3.074 178.671 176.094 -0.828 0.000 1.049 50 V CA 1.960 63.782 62.300 -0.796 0.000 1.024 50 V CB -1.341 29.882 31.823 -1.000 0.000 0.648 50 V HN 0.656 nan 8.190 nan 0.000 0.447 51 A N -0.181 122.318 122.820 -0.535 0.000 1.892 51 A HA -0.331 3.989 4.320 -0.000 0.000 0.218 51 A C 2.290 179.652 177.584 -0.371 0.000 1.188 51 A CA 2.364 54.217 52.037 -0.307 0.000 0.631 51 A CB -0.567 18.385 19.000 -0.079 0.000 0.822 51 A HN 0.666 nan 8.150 nan 0.000 0.447 52 E N -0.339 119.461 120.200 -0.666 0.000 2.072 52 E HA -0.056 4.293 4.350 -0.000 0.000 0.191 52 E C 2.134 178.453 176.600 -0.469 0.000 0.985 52 E CA 1.027 57.048 56.400 -0.632 0.000 0.801 52 E CB -0.312 28.883 29.700 -0.843 0.000 0.750 52 E HN 0.513 nan 8.360 nan 0.000 0.452 53 A N 0.580 123.153 122.820 -0.411 0.000 1.892 53 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 53 A C 2.065 179.599 177.584 -0.082 0.000 1.188 53 A CA 1.587 53.469 52.037 -0.258 0.000 0.631 53 A CB -1.203 17.652 19.000 -0.242 0.000 0.822 53 A HN 0.553 nan 8.150 nan 0.000 0.447 54 Y N -0.624 119.563 120.300 -0.188 0.000 2.181 54 Y HA -0.204 4.346 4.550 -0.001 0.000 0.288 54 Y C 3.006 178.815 175.900 -0.152 0.000 1.146 54 Y CA 0.391 58.415 58.100 -0.126 0.000 1.164 54 Y CB -0.217 38.186 38.460 -0.096 0.000 0.982 54 Y HN 0.421 nan 8.280 nan 0.000 0.515 55 A N 0.183 122.963 122.820 -0.066 0.000 1.930 55 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 55 A C 1.996 179.369 177.584 -0.352 0.000 1.175 55 A CA 1.559 53.502 52.037 -0.157 0.000 0.627 55 A CB -0.673 18.233 19.000 -0.156 0.000 0.815 55 A HN 0.495 nan 8.150 nan 0.000 0.443 56 Q N -0.683 118.766 119.800 -0.585 0.000 2.124 56 Q HA -0.087 4.252 4.340 -0.000 0.000 0.202 56 Q C 2.110 178.017 176.000 -0.154 0.000 0.977 56 Q CA 1.382 56.889 55.803 -0.494 0.000 0.850 56 Q CB -0.350 28.137 28.738 -0.419 0.000 0.901 56 Q HN 0.669 nan 8.270 nan 0.000 0.429 57 A N -0.471 122.305 122.820 -0.073 0.000 2.235 57 A HA 0.244 4.564 4.320 -0.000 0.000 0.208 57 A C 1.455 179.046 177.584 0.013 0.000 1.172 57 A CA 0.952 52.995 52.037 0.009 0.000 0.786 57 A CB -0.286 18.755 19.000 0.069 0.000 0.804 57 A HN 0.503 nan 8.150 nan 0.000 0.479 58 G N -2.254 106.546 108.800 0.000 0.000 2.218 58 G HA2 0.122 4.082 3.960 -0.000 0.000 0.216 58 G HA3 0.122 4.082 3.960 -0.000 0.000 0.216 58 G C 0.484 175.408 174.900 0.039 0.000 0.994 58 G CA 0.077 45.194 45.100 0.028 0.000 0.637 58 G HN 1.552 nan 8.290 nan 0.000 0.505 59 A N 0.539 123.372 122.820 0.022 0.000 2.425 59 A HA 0.530 4.850 4.320 -0.000 0.000 0.249 59 A C 0.242 177.876 177.584 0.083 0.000 1.084 59 A CA 0.288 52.340 52.037 0.026 0.000 0.781 59 A CB 0.251 19.228 19.000 -0.038 0.000 1.019 59 A HN 0.251 nan 8.150 nan 0.000 0.490 60 D N 0.223 120.695 120.400 0.120 0.000 2.399 60 D HA 0.424 5.064 4.640 -0.000 0.000 0.241 60 D C -0.455 175.868 176.300 0.039 0.000 1.133 60 D CA 0.495 54.617 54.000 0.204 0.000 0.890 60 D CB 1.160 42.178 40.800 0.363 0.000 1.201 60 D HN 0.146 nan 8.370 nan 0.000 0.432 61 V N 1.160 121.129 119.914 0.091 0.000 2.569 61 V HA 0.524 4.644 4.120 -0.000 0.000 0.301 61 V C -0.228 175.916 176.094 0.083 0.000 1.044 61 V CA -1.068 61.254 62.300 0.036 0.000 0.874 61 V CB 1.770 33.687 31.823 0.156 0.000 1.002 61 V HN 0.660 nan 8.190 nan 0.000 0.424 62 A N 6.511 129.294 122.820 -0.062 0.000 2.302 62 A HA 0.724 5.043 4.320 -0.000 0.000 0.295 62 A C -0.205 177.640 177.584 0.434 0.000 1.235 62 A CA -0.332 51.856 52.037 0.253 0.000 0.876 62 A CB 0.044 19.082 19.000 0.063 0.000 1.133 62 A HN 0.634 nan 8.150 nan 0.000 0.533 63 I N 1.665 122.547 120.570 0.521 0.000 2.472 63 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 63 I C -0.530 175.944 176.117 0.594 0.000 1.016 63 I CA -0.275 61.345 61.300 0.532 0.000 1.348 63 I CB 0.948 39.218 38.000 0.450 0.000 1.417 63 I HN 0.690 nan 8.210 nan 0.000 0.521 64 W N 6.621 128.074 121.300 0.254 0.000 2.666 64 W HA 0.569 5.229 4.660 -0.000 0.000 0.334 64 W C -0.454 176.223 176.519 0.262 0.000 1.051 64 W CA -0.430 57.035 57.345 0.200 0.000 1.224 64 W CB 1.120 30.646 29.460 0.111 0.000 1.405 64 W HN 0.389 nan 8.180 nan 0.000 0.513 65 Y N 0.275 120.760 120.300 0.309 0.000 2.656 65 Y HA 0.439 4.989 4.550 -0.001 0.000 0.334 65 Y C 0.231 176.235 175.900 0.172 0.000 1.179 65 Y CA -1.276 56.952 58.100 0.212 0.000 1.050 65 Y CB 0.764 39.305 38.460 0.135 0.000 1.308 65 Y HN 0.412 nan 8.280 nan 0.000 0.456 66 N N -0.046 118.840 118.700 0.310 0.000 2.612 66 N HA 0.102 4.842 4.740 -0.000 0.000 0.224 66 N C 0.596 176.265 175.510 0.264 0.000 1.051 66 N CA 0.820 53.974 53.050 0.174 0.000 0.889 66 N CB 0.019 38.591 38.487 0.142 0.000 1.449 66 N HN 0.554 nan 8.380 nan 0.000 0.442 67 S N -0.166 115.711 115.700 0.295 0.000 2.432 67 S HA 0.028 4.498 4.470 -0.000 0.000 0.203 67 S C 0.183 174.931 174.600 0.247 0.000 0.987 67 S CA 0.168 58.506 58.200 0.230 0.000 0.908 67 S CB -0.409 62.884 63.200 0.156 0.000 0.883 67 S HN 0.481 nan 8.310 nan 0.000 0.577 68 H N 3.823 122.946 119.070 0.088 0.000 2.864 68 H HA 0.349 4.904 4.556 -0.000 0.000 0.281 68 H C -2.759 172.323 175.328 -0.408 0.000 1.093 68 H CA -2.153 53.847 56.048 -0.081 0.000 1.453 68 H CB 0.196 29.916 29.762 -0.069 0.000 1.462 68 H HN 0.061 nan 8.280 nan 0.000 0.480 69 P HA -0.011 nan 4.420 nan 0.000 0.266 69 P C -0.554 176.106 177.300 -1.068 0.000 1.186 69 P CA 0.404 62.572 63.100 -1.553 0.000 0.767 69 P CB 0.819 32.066 31.700 -0.755 0.000 0.820 70 A N 1.822 124.066 122.820 -0.960 0.000 2.571 70 A HA 0.134 4.454 4.320 -0.000 0.000 0.274 70 A C 1.143 178.647 177.584 -0.133 0.000 1.196 70 A CA -0.042 51.800 52.037 -0.325 0.000 0.957 70 A CB -0.551 18.418 19.000 -0.053 0.000 1.150 70 A HN 0.431 nan 8.150 nan 0.000 0.539 71 D N 1.379 121.691 120.400 -0.148 0.000 2.172 71 D HA -0.268 4.371 4.640 -0.000 0.000 0.196 71 D C 2.006 178.294 176.300 -0.019 0.000 0.999 71 D CA 1.573 55.546 54.000 -0.045 0.000 0.856 71 D CB 0.063 40.822 40.800 -0.068 0.000 0.934 71 D HN 0.702 nan 8.370 nan 0.000 0.453 72 E N 1.874 122.036 120.200 -0.063 0.000 2.153 72 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 72 E C 1.409 178.010 176.600 0.000 0.000 0.988 72 E CA 1.105 57.484 56.400 -0.036 0.000 0.811 72 E CB -0.171 29.486 29.700 -0.072 0.000 0.746 72 E HN 0.290 nan 8.360 nan 0.000 0.466 73 K N 0.546 120.912 120.400 -0.056 0.000 2.103 73 K HA 0.074 4.393 4.320 -0.000 0.000 0.204 73 K C 2.313 179.070 176.600 0.262 0.000 1.052 73 K CA 0.966 57.216 56.287 -0.061 0.000 0.945 73 K CB -0.125 32.119 32.500 -0.426 0.000 0.722 73 K HN 0.198 nan 8.250 nan 0.000 0.443 74 A N 2.017 124.971 122.820 0.223 0.000 1.898 74 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 74 A C 1.946 179.669 177.584 0.232 0.000 1.181 74 A CA 1.414 53.615 52.037 0.274 0.000 0.620 74 A CB -0.389 18.746 19.000 0.226 0.000 0.819 74 A HN 0.291 nan 8.150 nan 0.000 0.442 75 E N -1.286 119.013 120.200 0.165 0.000 2.118 75 E HA -0.225 4.124 4.350 -0.000 0.000 0.195 75 E C 1.993 178.688 176.600 0.158 0.000 0.992 75 E CA 1.158 57.636 56.400 0.129 0.000 0.804 75 E CB -0.294 29.456 29.700 0.083 0.000 0.741 75 E HN 0.830 nan 8.360 nan 0.000 0.458 76 H N 0.722 119.868 119.070 0.127 0.000 2.395 76 H HA -0.026 4.530 4.556 -0.001 0.000 0.299 76 H C 2.027 177.470 175.328 0.191 0.000 1.070 76 H CA 0.931 57.064 56.048 0.142 0.000 1.356 76 H CB 0.118 29.986 29.762 0.177 0.000 1.401 76 H HN 0.150 nan 8.280 nan 0.000 0.524 77 L N 0.509 121.888 121.223 0.260 0.000 2.093 77 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 77 L C 2.871 179.845 176.870 0.173 0.000 1.085 77 L CA 0.941 55.955 54.840 0.291 0.000 0.755 77 L CB -0.356 41.933 42.059 0.382 0.000 0.904 77 L HN 0.328 nan 8.230 nan 0.000 0.435 78 Q N 0.211 120.085 119.800 0.123 0.000 1.993 78 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 78 Q C 2.256 178.245 176.000 -0.017 0.000 0.984 78 Q CA 1.625 57.465 55.803 0.061 0.000 0.837 78 Q CB -0.174 28.601 28.738 0.061 0.000 0.902 78 Q HN 0.371 nan 8.270 nan 0.000 0.423 79 K N 0.107 120.477 120.400 -0.050 0.000 2.063 79 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 79 K C 1.902 178.375 176.600 -0.212 0.000 1.048 79 K CA 1.762 57.990 56.287 -0.100 0.000 0.928 79 K CB 0.057 32.517 32.500 -0.066 0.000 0.713 79 K HN 0.147 nan 8.250 nan 0.000 0.442 80 T N -0.777 113.532 114.554 -0.409 0.000 2.978 80 T HA -0.038 4.312 4.350 -0.000 0.000 0.262 80 T C 0.880 175.094 174.700 -0.809 0.000 1.063 80 T CA 1.007 62.665 62.100 -0.738 0.000 1.140 80 T CB -0.079 68.041 68.868 -1.247 0.000 0.886 80 T HN 0.325 nan 8.240 nan 0.000 0.470 81 Y N -0.056 120.199 120.300 -0.074 0.000 2.471 81 Y HA 0.458 5.008 4.550 -0.000 0.000 0.249 81 Y C 1.554 177.441 175.900 -0.022 0.000 1.116 81 Y CA -0.575 57.505 58.100 -0.034 0.000 1.240 81 Y CB 0.509 38.957 38.460 -0.019 0.000 1.251 81 Y HN 0.208 nan 8.280 nan 0.000 0.527 82 G N 2.040 110.872 108.800 0.054 0.000 2.350 82 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.298 82 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.298 82 G C -0.254 174.654 174.900 0.014 0.000 1.037 82 G CA 0.414 45.521 45.100 0.011 0.000 1.074 82 G HN 0.488 nan 8.290 nan 0.000 0.511 83 V N -3.107 116.829 119.914 0.038 0.000 3.126 83 V HA 0.774 4.894 4.120 -0.000 0.000 0.314 83 V C 0.393 176.493 176.094 0.011 0.000 1.138 83 V CA -1.853 60.477 62.300 0.051 0.000 1.034 83 V CB 1.756 33.669 31.823 0.150 0.000 1.075 83 V HN 0.365 nan 8.190 nan 0.000 0.442 84 H N 1.227 120.432 119.070 0.225 0.000 2.646 84 H HA 0.687 5.243 4.556 -0.001 0.000 0.325 84 H C -0.256 175.335 175.328 0.438 0.000 1.075 84 H CA 0.399 56.609 56.048 0.270 0.000 1.421 84 H CB 1.651 31.560 29.762 0.245 0.000 1.461 84 H HN 0.844 nan 8.280 nan 0.000 0.525 85 S N 2.515 118.495 115.700 0.466 0.000 2.533 85 S HA 0.446 4.916 4.470 -0.000 0.000 0.271 85 S C -1.131 173.711 174.600 0.402 0.000 1.143 85 S CA -0.852 57.656 58.200 0.514 0.000 0.891 85 S CB 1.864 65.290 63.200 0.377 0.000 1.105 85 S HN 0.724 nan 8.310 nan 0.000 0.468 86 K N 1.784 122.479 120.400 0.492 0.000 2.527 86 K HA 0.751 5.070 4.320 -0.000 0.000 0.260 86 K C -1.400 175.328 176.600 0.213 0.000 0.937 86 K CA -0.695 55.726 56.287 0.223 0.000 0.826 86 K CB 1.883 34.407 32.500 0.040 0.000 1.359 86 K HN 0.710 nan 8.250 nan 0.000 0.434 87 A N 2.358 125.188 122.820 0.017 0.000 2.312 87 A HA 0.675 4.995 4.320 -0.000 0.000 0.328 87 A C -1.692 175.796 177.584 -0.161 0.000 1.158 87 A CA -0.374 51.757 52.037 0.157 0.000 0.821 87 A CB 0.375 19.549 19.000 0.291 0.000 1.170 87 A HN 0.581 nan 8.150 nan 0.000 0.490 88 Y N 0.664 120.925 120.300 -0.065 0.000 2.373 88 Y HA 0.378 4.927 4.550 -0.000 0.000 0.336 88 Y C 0.298 175.668 175.900 -0.884 0.000 0.979 88 Y CA -0.645 57.221 58.100 -0.392 0.000 1.080 88 Y CB 2.017 40.164 38.460 -0.522 0.000 1.190 88 Y HN 0.678 nan 8.280 nan 0.000 0.446 89 K N 3.361 123.290 120.400 -0.786 0.000 2.349 89 K HA 0.481 4.800 4.320 -0.000 0.000 0.289 89 K C -1.242 175.117 176.600 -0.402 0.000 1.064 89 K CA 0.062 55.826 56.287 -0.872 0.000 0.947 89 K CB 0.185 32.443 32.500 -0.402 0.000 1.007 89 K HN 0.793 nan 8.250 nan 0.000 0.478 90 C N 4.799 123.922 119.300 -0.294 0.000 2.701 90 C HA 0.326 4.786 4.460 -0.000 0.000 0.336 90 C C -1.065 173.968 174.990 0.071 0.000 1.123 90 C CA -1.010 57.948 59.018 -0.101 0.000 1.326 90 C CB 0.924 28.549 27.740 -0.192 0.000 1.833 90 C HN 0.966 nan 8.230 nan 0.000 0.473 91 N N 4.524 123.275 118.700 0.085 0.000 2.602 91 N HA 0.181 4.921 4.740 -0.000 0.000 0.238 91 N C 0.859 176.484 175.510 0.191 0.000 1.084 91 N CA -0.239 52.887 53.050 0.126 0.000 0.952 91 N CB 0.284 38.822 38.487 0.085 0.000 1.244 91 N HN 0.815 nan 8.380 nan 0.000 0.512 92 I N 1.702 122.426 120.570 0.257 0.000 2.623 92 I HA -0.245 3.925 4.170 -0.000 0.000 0.261 92 I C 0.929 177.225 176.117 0.297 0.000 1.204 92 I CA 1.030 62.517 61.300 0.312 0.000 1.444 92 I CB 0.195 38.362 38.000 0.278 0.000 1.094 92 I HN 0.414 nan 8.210 nan 0.000 0.451 93 S N -0.452 115.388 115.700 0.232 0.000 2.528 93 S HA -0.031 4.439 4.470 -0.000 0.000 0.219 93 S C 0.487 175.246 174.600 0.265 0.000 0.985 93 S CA 0.019 58.369 58.200 0.251 0.000 0.914 93 S CB -0.207 63.084 63.200 0.150 0.000 0.776 93 S HN 0.455 nan 8.310 nan 0.000 0.526 94 D N 2.176 122.678 120.400 0.169 0.000 2.411 94 D HA 0.210 4.850 4.640 -0.000 0.000 0.225 94 D C -1.612 174.666 176.300 -0.036 0.000 1.156 94 D CA -2.456 51.575 54.000 0.053 0.000 0.874 94 D CB 1.279 42.102 40.800 0.038 0.000 1.034 94 D HN 0.002 nan 8.370 nan 0.000 0.502 95 P HA -0.194 nan 4.420 nan 0.000 0.218 95 P C 1.244 178.418 177.300 -0.210 0.000 1.148 95 P CA 1.021 63.770 63.100 -0.585 0.000 0.822 95 P CB 0.394 31.434 31.700 -1.100 0.000 0.784 96 K N -0.226 120.088 120.400 -0.143 0.000 2.057 96 K HA -0.090 4.229 4.320 -0.000 0.000 0.206 96 K C 2.426 179.012 176.600 -0.024 0.000 1.050 96 K CA 1.491 57.736 56.287 -0.069 0.000 0.935 96 K CB -0.382 32.084 32.500 -0.058 0.000 0.715 96 K HN -0.057 nan 8.250 nan 0.000 0.439 97 S N -0.123 115.573 115.700 -0.006 0.000 2.406 97 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 97 S C 1.796 176.420 174.600 0.040 0.000 1.020 97 S CA 0.877 59.084 58.200 0.011 0.000 0.965 97 S CB -0.036 63.176 63.200 0.019 0.000 0.798 97 S HN 0.194 nan 8.310 nan 0.000 0.488 98 V N 1.767 121.741 119.914 0.101 0.000 2.407 98 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 98 V C 2.480 178.662 176.094 0.147 0.000 1.055 98 V CA 2.145 64.569 62.300 0.206 0.000 1.049 98 V CB -0.659 31.346 31.823 0.304 0.000 0.662 98 V HN 0.601 nan 8.190 nan 0.000 0.455 99 E N 0.163 120.411 120.200 0.081 0.000 2.077 99 E HA -0.251 4.098 4.350 -0.000 0.000 0.193 99 E C 2.152 178.767 176.600 0.025 0.000 0.989 99 E CA 1.617 58.052 56.400 0.058 0.000 0.800 99 E CB -0.014 29.709 29.700 0.039 0.000 0.746 99 E HN 0.728 nan 8.360 nan 0.000 0.452 100 E N -0.417 119.788 120.200 0.007 0.000 2.076 100 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 100 E C 2.142 178.720 176.600 -0.036 0.000 0.979 100 E CA 1.355 57.749 56.400 -0.011 0.000 0.807 100 E CB 0.029 29.722 29.700 -0.012 0.000 0.761 100 E HN 0.211 nan 8.360 nan 0.000 0.454 101 T N 1.647 116.156 114.554 -0.076 0.000 2.684 101 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 101 T C 1.982 176.552 174.700 -0.218 0.000 1.036 101 T CA 1.059 63.030 62.100 -0.216 0.000 1.148 101 T CB -0.213 68.404 68.868 -0.418 0.000 0.863 101 T HN 0.094 nan 8.240 nan 0.000 0.436 102 I N 1.022 121.570 120.570 -0.037 0.000 2.252 102 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 102 I C 2.665 178.781 176.117 -0.002 0.000 1.102 102 I CA 1.009 62.341 61.300 0.054 0.000 1.385 102 I CB -0.263 37.824 38.000 0.145 0.000 1.064 102 I HN 0.200 nan 8.210 nan 0.000 0.414 103 S N 0.023 115.717 115.700 -0.011 0.000 2.368 103 S HA -0.263 4.207 4.470 -0.000 0.000 0.225 103 S C 1.859 176.461 174.600 0.004 0.000 1.030 103 S CA 1.193 59.389 58.200 -0.008 0.000 0.999 103 S CB -0.360 62.834 63.200 -0.010 0.000 0.844 103 S HN 0.359 nan 8.310 nan 0.000 0.459 104 Q N 1.657 121.455 119.800 -0.003 0.000 2.077 104 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 104 Q C 2.151 178.189 176.000 0.063 0.000 0.989 104 Q CA 1.788 57.615 55.803 0.041 0.000 0.853 104 Q CB -0.512 28.272 28.738 0.076 0.000 0.907 104 Q HN 0.612 nan 8.270 nan 0.000 0.418 105 Q N -0.303 119.455 119.800 -0.069 0.000 2.061 105 Q HA -0.237 4.102 4.340 -0.000 0.000 0.204 105 Q C 2.058 178.184 176.000 0.211 0.000 0.984 105 Q CA 1.707 57.508 55.803 -0.002 0.000 0.846 105 Q CB -0.205 28.415 28.738 -0.196 0.000 0.902 105 Q HN 0.566 nan 8.270 nan 0.000 0.421 106 E N 1.010 121.278 120.200 0.114 0.000 2.058 106 E HA -0.277 4.072 4.350 -0.000 0.000 0.194 106 E C 1.951 178.619 176.600 0.113 0.000 0.997 106 E CA 1.429 57.900 56.400 0.117 0.000 0.801 106 E CB 0.010 29.742 29.700 0.054 0.000 0.746 106 E HN 0.138 nan 8.360 nan 0.000 0.450 107 K N 0.212 120.658 120.400 0.076 0.000 2.032 107 K HA -0.195 4.124 4.320 -0.000 0.000 0.209 107 K C 1.761 178.383 176.600 0.037 0.000 1.048 107 K CA 2.022 58.337 56.287 0.047 0.000 0.927 107 K CB -0.009 32.509 32.500 0.031 0.000 0.712 107 K HN 0.149 nan 8.250 nan 0.000 0.441 108 D N -0.551 119.884 120.400 0.059 0.000 2.178 108 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 108 D C 1.445 177.608 176.300 -0.228 0.000 0.974 108 D CA 1.174 55.130 54.000 -0.075 0.000 0.841 108 D CB 0.010 40.785 40.800 -0.042 0.000 0.953 108 D HN 0.264 nan 8.370 nan 0.000 0.478 109 F N -0.780 119.191 119.950 0.035 0.000 2.731 109 F HA 0.260 4.787 4.527 -0.000 0.000 0.298 109 F C 2.062 177.860 175.800 -0.003 0.000 1.106 109 F CA 0.407 58.415 58.000 0.013 0.000 1.329 109 F CB 0.912 39.952 39.000 0.066 0.000 1.100 109 F HN 0.055 nan 8.300 nan 0.000 0.592 110 G N -0.198 108.688 108.800 0.144 0.000 2.420 110 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.221 110 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.221 110 G C 0.529 175.489 174.900 0.100 0.000 1.117 110 G CA 0.371 45.524 45.100 0.089 0.000 0.657 110 G HN 0.477 nan 8.290 nan 0.000 0.512 111 T N -0.543 114.097 114.554 0.143 0.000 2.718 111 T HA 0.615 4.964 4.350 -0.000 0.000 0.306 111 T C -1.879 172.905 174.700 0.140 0.000 1.485 111 T CA -0.132 62.040 62.100 0.121 0.000 0.997 111 T CB 1.333 70.257 68.868 0.093 0.000 1.504 111 T HN 0.766 nan 8.240 nan 0.000 0.497 112 I N 2.628 123.292 120.570 0.158 0.000 2.439 112 I HA 0.370 4.540 4.170 -0.000 0.000 0.285 112 I C 0.266 176.570 176.117 0.313 0.000 1.021 112 I CA -0.672 60.746 61.300 0.197 0.000 1.091 112 I CB 1.976 40.111 38.000 0.226 0.000 1.242 112 I HN 0.680 nan 8.210 nan 0.000 0.439 113 D N 4.128 124.640 120.400 0.185 0.000 2.262 113 D HA 0.097 4.736 4.640 -0.000 0.000 0.212 113 D C 0.282 176.634 176.300 0.086 0.000 0.964 113 D CA 1.309 55.361 54.000 0.088 0.000 0.875 113 D CB 1.132 41.925 40.800 -0.011 0.000 0.996 113 D HN 0.149 nan 8.370 nan 0.000 0.497 114 V N 1.297 121.307 119.914 0.161 0.000 2.577 114 V HA 0.330 4.449 4.120 -0.000 0.000 0.303 114 V C -1.094 175.192 176.094 0.320 0.000 1.042 114 V CA -0.855 61.545 62.300 0.167 0.000 0.872 114 V CB 2.428 34.192 31.823 -0.099 0.000 0.998 114 V HN -0.092 nan 8.190 nan 0.000 0.423 115 F N 4.484 124.619 119.950 0.308 0.000 2.520 115 F HA 0.794 5.321 4.527 -0.001 0.000 0.322 115 F C -0.517 175.383 175.800 0.166 0.000 1.103 115 F CA -0.597 57.521 58.000 0.197 0.000 0.926 115 F CB 2.022 41.107 39.000 0.141 0.000 1.154 115 F HN 0.241 nan 8.300 nan 0.000 0.453 116 V N 5.171 124.956 119.914 -0.214 0.000 2.409 116 V HA 0.594 4.714 4.120 -0.000 0.000 0.290 116 V C -0.372 175.638 176.094 -0.140 0.000 1.017 116 V CA -0.859 61.436 62.300 -0.007 0.000 0.841 116 V CB 1.287 33.136 31.823 0.044 0.000 1.003 116 V HN 0.927 nan 8.190 nan 0.000 0.426 117 A N 4.585 127.485 122.820 0.134 0.000 2.391 117 A HA 0.490 4.810 4.320 -0.000 0.000 0.316 117 A C 0.202 177.801 177.584 0.025 0.000 1.381 117 A CA -0.384 51.719 52.037 0.109 0.000 0.998 117 A CB -0.240 18.868 19.000 0.180 0.000 1.147 117 A HN 0.741 nan 8.150 nan 0.000 0.545 118 N N 2.518 121.186 118.700 -0.053 0.000 2.801 118 N HA 0.306 5.045 4.740 -0.000 0.000 0.235 118 N C -0.012 175.493 175.510 -0.010 0.000 1.069 118 N CA 0.078 53.115 53.050 -0.023 0.000 0.946 118 N CB 1.566 40.022 38.487 -0.052 0.000 1.212 118 N HN 0.712 nan 8.380 nan 0.000 0.509 119 A N 1.185 124.013 122.820 0.013 0.000 2.522 119 A HA 0.313 4.633 4.320 -0.000 0.000 0.256 119 A C 1.160 178.769 177.584 0.042 0.000 1.086 119 A CA -0.220 51.831 52.037 0.024 0.000 0.763 119 A CB -0.085 18.929 19.000 0.024 0.000 1.024 119 A HN 0.523 nan 8.150 nan 0.000 0.502 120 G N 1.866 110.698 108.800 0.053 0.000 2.225 120 G HA2 0.392 4.352 3.960 -0.000 0.000 0.245 120 G HA3 0.392 4.352 3.960 -0.000 0.000 0.245 120 G C -0.025 174.918 174.900 0.071 0.000 1.249 120 G CA -0.151 44.991 45.100 0.070 0.000 0.919 120 G HN 0.834 nan 8.290 nan 0.000 0.486 121 V N 3.009 122.982 119.914 0.098 0.000 2.481 121 V HA 0.619 4.738 4.120 -0.000 0.000 0.286 121 V C 0.877 177.041 176.094 0.117 0.000 1.042 121 V CA -0.166 62.217 62.300 0.137 0.000 0.928 121 V CB 1.161 33.108 31.823 0.207 0.000 0.986 121 V HN 1.086 nan 8.190 nan 0.000 0.462 122 T N 0.909 115.526 114.554 0.105 0.000 2.883 122 T HA 0.886 5.236 4.350 -0.000 0.000 0.284 122 T C -0.942 173.870 174.700 0.187 0.000 1.041 122 T CA -0.713 61.375 62.100 -0.019 0.000 1.007 122 T CB 2.260 71.080 68.868 -0.079 0.000 1.220 122 T HN 1.031 nan 8.240 nan 0.000 0.552 123 W N -1.793 119.477 121.300 -0.051 0.000 2.982 123 W HA 0.605 5.265 4.660 -0.000 0.000 0.344 123 W C -1.222 175.242 176.519 -0.091 0.000 1.215 123 W CA -1.038 56.255 57.345 -0.086 0.000 1.182 123 W CB 0.118 29.472 29.460 -0.177 0.000 1.437 123 W HN 0.700 nan 8.180 nan 0.000 0.570 124 T N 3.299 117.976 114.554 0.205 0.000 2.932 124 T HA 0.264 4.614 4.350 -0.000 0.000 0.312 124 T C -0.372 174.378 174.700 0.084 0.000 1.071 124 T CA 0.246 62.401 62.100 0.091 0.000 1.128 124 T CB 0.417 69.334 68.868 0.082 0.000 0.984 124 T HN 0.365 nan 8.240 nan 0.000 0.549 125 Q N 0.369 120.172 119.800 0.006 0.000 2.418 125 Q HA 0.669 5.009 4.340 -0.000 0.000 0.282 125 Q C -0.295 175.705 176.000 0.000 0.000 1.044 125 Q CA -0.712 55.095 55.803 0.006 0.000 0.813 125 Q CB 2.647 31.361 28.738 -0.040 0.000 1.428 125 Q HN 0.995 nan 8.270 nan 0.000 0.402 126 G N 0.917 109.722 108.800 0.008 0.000 2.339 126 G HA2 0.236 4.196 3.960 -0.000 0.000 0.302 126 G HA3 0.236 4.196 3.960 -0.000 0.000 0.302 126 G C -2.325 172.580 174.900 0.010 0.000 1.425 126 G CA -0.750 44.352 45.100 0.005 0.000 0.899 126 G HN 0.386 nan 8.290 nan 0.000 0.619 127 P HA -0.135 nan 4.420 nan 0.000 0.222 127 P C 0.686 177.992 177.300 0.011 0.000 1.157 127 P CA 1.421 64.526 63.100 0.008 0.000 0.905 127 P CB 0.206 31.909 31.700 0.006 0.000 0.792 139 K N 3.531 123.970 120.400 0.065 0.000 2.668 139 K HA 0.459 4.779 4.320 -0.000 0.000 0.246 139 K C -0.548 176.099 176.600 0.078 0.000 0.976 139 K CA -0.428 55.883 56.287 0.039 0.000 0.902 139 K CB 1.286 33.727 32.500 -0.099 0.000 1.172 139 K HN 0.472 nan 8.250 nan 0.000 0.452 140 I N 3.630 124.258 120.570 0.096 0.000 3.184 140 I HA -0.201 3.969 4.170 -0.000 0.000 0.333 140 I C 0.293 176.506 176.117 0.159 0.000 1.214 140 I CA 0.915 62.278 61.300 0.104 0.000 1.465 140 I CB 0.121 38.169 38.000 0.079 0.000 1.308 140 I HN 0.625 nan 8.210 nan 0.000 0.525 141 I N 6.944 127.597 120.570 0.137 0.000 2.411 141 I HA 0.431 4.600 4.170 -0.000 0.000 0.284 141 I C -0.440 175.743 176.117 0.110 0.000 1.012 141 I CA 0.093 61.494 61.300 0.169 0.000 1.119 141 I CB 1.344 39.445 38.000 0.169 0.000 1.261 141 I HN 0.545 nan 8.210 nan 0.000 0.448 142 S N 6.463 122.235 115.700 0.120 0.000 2.548 142 S HA 0.762 5.231 4.470 -0.000 0.000 0.286 142 S C -0.989 173.652 174.600 0.069 0.000 1.098 142 S CA -0.514 57.727 58.200 0.069 0.000 0.930 142 S CB 1.904 65.134 63.200 0.050 0.000 1.070 142 S HN 0.714 nan 8.310 nan 0.000 0.480 143 V N 1.293 121.232 119.914 0.043 0.000 2.628 143 V HA 0.654 4.773 4.120 -0.000 0.000 0.306 143 V C -0.580 175.530 176.094 0.026 0.000 1.045 143 V CA -0.785 61.539 62.300 0.039 0.000 0.905 143 V CB 1.664 33.506 31.823 0.031 0.000 0.997 143 V HN 0.898 nan 8.190 nan 0.000 0.436 144 D N 3.000 123.416 120.400 0.027 0.000 2.508 144 D HA 0.210 4.850 4.640 -0.000 0.000 0.224 144 D C 0.878 177.175 176.300 -0.004 0.000 1.171 144 D CA -0.166 53.841 54.000 0.012 0.000 1.006 144 D CB 0.817 41.631 40.800 0.025 0.000 1.073 144 D HN 0.679 nan 8.370 nan 0.000 0.513 145 L N 3.618 124.843 121.223 0.002 0.000 2.187 145 L HA -0.147 4.192 4.340 -0.000 0.000 0.213 145 L C 1.453 178.338 176.870 0.024 0.000 1.100 145 L CA 1.504 56.370 54.840 0.044 0.000 0.765 145 L CB -0.370 41.741 42.059 0.086 0.000 0.904 145 L HN 0.335 nan 8.230 nan 0.000 0.437 146 N N 0.056 118.667 118.700 -0.149 0.000 2.069 146 N HA -0.142 4.597 4.740 -0.000 0.000 0.191 146 N C 1.818 176.841 175.510 -0.812 0.000 1.031 146 N CA 1.508 54.260 53.050 -0.497 0.000 0.852 146 N CB -1.002 37.253 38.487 -0.386 0.000 1.018 146 N HN 0.478 nan 8.380 nan 0.000 0.423 147 G N 0.743 109.347 108.800 -0.326 0.000 2.446 147 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 147 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 147 G C 1.659 176.533 174.900 -0.043 0.000 1.168 147 G CA 1.171 46.221 45.100 -0.083 0.000 0.771 147 G HN 0.204 nan 8.290 nan 0.000 0.551 148 V N -0.131 119.761 119.914 -0.038 0.000 2.252 148 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 148 V C 2.377 178.435 176.094 -0.059 0.000 1.056 148 V CA 2.000 64.284 62.300 -0.026 0.000 1.022 148 V CB -0.885 30.921 31.823 -0.028 0.000 0.641 148 V HN 0.428 nan 8.190 nan 0.000 0.445 149 Y N -0.517 119.671 120.300 -0.186 0.000 2.114 149 Y HA -0.307 4.242 4.550 -0.001 0.000 0.282 149 Y C 2.435 178.338 175.900 0.005 0.000 1.165 149 Y CA 2.537 60.553 58.100 -0.140 0.000 1.148 149 Y CB -0.617 37.700 38.460 -0.239 0.000 0.972 149 Y HN 0.280 nan 8.280 nan 0.000 0.504 150 Y N -2.859 117.563 120.300 0.204 0.000 2.293 150 Y HA -0.242 4.308 4.550 -0.000 0.000 0.291 150 Y C 2.634 178.600 175.900 0.111 0.000 1.137 150 Y CA 0.349 58.542 58.100 0.155 0.000 1.202 150 Y CB -0.760 37.777 38.460 0.128 0.000 0.990 150 Y HN 0.144 nan 8.280 nan 0.000 0.537 151 C N -0.396 118.996 119.300 0.152 0.000 2.432 151 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 151 C C 2.890 177.754 174.990 -0.211 0.000 1.249 151 C CA 1.439 60.403 59.018 -0.091 0.000 1.725 151 C CB -1.047 26.603 27.740 -0.150 0.000 2.028 151 C HN 0.534 nan 8.230 nan 0.000 0.477 152 S N -0.016 115.640 115.700 -0.073 0.000 2.368 152 S HA -0.305 4.165 4.470 -0.000 0.000 0.226 152 S C 1.612 176.347 174.600 0.224 0.000 1.044 152 S CA 2.251 60.487 58.200 0.060 0.000 1.062 152 S CB -0.786 62.388 63.200 -0.043 0.000 0.931 152 S HN 0.831 nan 8.310 nan 0.000 0.440 153 H N 2.174 121.316 119.070 0.119 0.000 2.319 153 H HA -0.033 4.523 4.556 -0.001 0.000 0.299 153 H C 2.036 177.366 175.328 0.004 0.000 1.092 153 H CA 2.068 58.190 56.048 0.123 0.000 1.302 153 H CB -0.293 29.565 29.762 0.160 0.000 1.373 153 H HN 0.302 nan 8.280 nan 0.000 0.497 154 N N -0.110 118.551 118.700 -0.065 0.000 2.171 154 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 154 N C 1.839 177.150 175.510 -0.331 0.000 1.021 154 N CA 1.595 54.527 53.050 -0.196 0.000 0.854 154 N CB 0.103 38.557 38.487 -0.055 0.000 0.994 154 N HN 0.486 nan 8.380 nan 0.000 0.426 155 I N -0.501 119.794 120.570 -0.458 0.000 2.617 155 I HA 0.123 4.293 4.170 -0.000 0.000 0.256 155 I C 2.357 177.917 176.117 -0.928 0.000 1.167 155 I CA 0.634 61.495 61.300 -0.732 0.000 1.469 155 I CB -1.123 36.252 38.000 -1.042 0.000 1.098 155 I HN -0.115 nan 8.210 nan 0.000 0.436 156 G N 1.415 109.733 108.800 -0.803 0.000 2.469 156 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.220 156 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.220 156 G C 1.750 176.209 174.900 -0.736 0.000 1.136 156 G CA 0.978 45.342 45.100 -1.227 0.000 0.759 156 G HN 0.417 nan 8.290 nan 0.000 0.562 157 K N -0.271 119.812 120.400 -0.529 0.000 2.062 157 K HA 0.093 4.413 4.320 -0.000 0.000 0.205 157 K C 2.405 178.788 176.600 -0.361 0.000 1.051 157 K CA 0.597 56.632 56.287 -0.420 0.000 0.941 157 K CB -0.092 32.202 32.500 -0.344 0.000 0.719 157 K HN 0.182 nan 8.250 nan 0.000 0.440 158 I N 0.590 120.963 120.570 -0.328 0.000 2.179 158 I HA -0.244 3.925 4.170 -0.000 0.000 0.242 158 I C 2.118 178.200 176.117 -0.059 0.000 1.088 158 I CA 1.702 62.889 61.300 -0.188 0.000 1.357 158 I CB -1.122 36.779 38.000 -0.165 0.000 1.051 158 I HN 0.151 nan 8.210 nan 0.000 0.409 159 F N 1.076 120.871 119.950 -0.258 0.000 2.216 159 F HA -0.217 4.309 4.527 -0.001 0.000 0.300 159 F C 2.692 178.282 175.800 -0.350 0.000 1.085 159 F CA 0.673 58.578 58.000 -0.158 0.000 1.326 159 F CB -0.164 38.818 39.000 -0.031 0.000 1.027 159 F HN 0.100 nan 8.300 nan 0.000 0.497 160 K N 1.589 121.607 120.400 -0.637 0.000 2.057 160 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 160 K C 1.982 178.232 176.600 -0.582 0.000 1.050 160 K CA 1.740 57.267 56.287 -1.266 0.000 0.935 160 K CB -0.047 31.695 32.500 -1.263 0.000 0.715 160 K HN 0.257 nan 8.250 nan 0.000 0.439 161 K N -0.723 119.472 120.400 -0.342 0.000 2.296 161 K HA -0.015 4.305 4.320 -0.000 0.000 0.200 161 K C 1.149 177.674 176.600 -0.125 0.000 1.048 161 K CA 1.620 57.785 56.287 -0.204 0.000 0.966 161 K CB 0.009 32.416 32.500 -0.155 0.000 0.754 161 K HN 0.095 nan 8.250 nan 0.000 0.466 162 N N 0.077 118.722 118.700 -0.091 0.000 2.415 162 N HA 0.079 4.819 4.740 -0.000 0.000 0.176 162 N C 0.759 176.253 175.510 -0.027 0.000 1.042 162 N CA 0.787 53.818 53.050 -0.033 0.000 0.902 162 N CB 0.673 39.171 38.487 0.018 0.000 0.986 162 N HN 0.447 nan 8.380 nan 0.000 0.447 163 G N 0.459 109.239 108.800 -0.032 0.000 2.159 163 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.256 163 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.256 163 G C -0.297 174.647 174.900 0.073 0.000 0.977 163 G CA 1.009 46.130 45.100 0.036 0.000 0.652 163 G HN 0.505 nan 8.290 nan 0.000 0.531 164 K N -1.327 119.086 120.400 0.022 0.000 2.556 164 K HA 0.881 5.201 4.320 -0.000 0.000 0.274 164 K C -0.117 176.290 176.600 -0.322 0.000 0.966 164 K CA -0.405 55.832 56.287 -0.083 0.000 0.865 164 K CB 1.523 33.967 32.500 -0.094 0.000 1.444 164 K HN 1.640 nan 8.250 nan 0.000 0.433 165 G N -0.747 107.705 108.800 -0.581 0.000 2.361 165 G HA2 0.427 4.386 3.960 -0.000 0.000 0.299 165 G HA3 0.427 4.386 3.960 -0.000 0.000 0.299 165 G C -1.740 172.642 174.900 -0.864 0.000 1.544 165 G CA -0.635 43.603 45.100 -1.436 0.000 0.860 165 G HN 0.674 nan 8.290 nan 0.000 0.610 166 S N 0.021 115.348 115.700 -0.622 0.000 2.733 166 S HA 0.643 5.113 4.470 -0.000 0.000 0.294 166 S C -0.829 173.935 174.600 0.273 0.000 1.149 166 S CA -0.642 57.501 58.200 -0.094 0.000 1.034 166 S CB 0.818 63.954 63.200 -0.107 0.000 1.015 166 S HN 0.877 nan 8.310 nan 0.000 0.486 167 L N 6.742 128.194 121.223 0.382 0.000 2.287 167 L HA 0.624 4.964 4.340 -0.000 0.000 0.287 167 L C -1.255 175.738 176.870 0.205 0.000 1.022 167 L CA -0.787 54.309 54.840 0.426 0.000 0.814 167 L CB 0.828 43.150 42.059 0.439 0.000 1.217 167 L HN 0.601 nan 8.230 nan 0.000 0.420 168 I N 6.263 126.966 120.570 0.222 0.000 2.339 168 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 168 I C 0.005 176.205 176.117 0.138 0.000 0.994 168 I CA -0.454 60.930 61.300 0.141 0.000 1.191 168 I CB 1.572 39.694 38.000 0.202 0.000 1.343 168 I HN 0.525 nan 8.210 nan 0.000 0.458 169 I N 5.212 125.813 120.570 0.050 0.000 2.336 169 I HA 0.182 4.351 4.170 -0.000 0.000 0.292 169 I C 0.511 176.648 176.117 0.033 0.000 0.991 169 I CA -0.170 61.151 61.300 0.035 0.000 1.227 169 I CB 1.575 39.555 38.000 -0.033 0.000 1.366 169 I HN 0.499 nan 8.210 nan 0.000 0.466 170 T N 4.945 119.544 114.554 0.075 0.000 2.779 170 T HA 0.170 4.520 4.350 -0.000 0.000 0.296 170 T C 0.331 175.044 174.700 0.022 0.000 0.938 170 T CA -0.024 62.124 62.100 0.081 0.000 1.119 170 T CB 1.119 70.069 68.868 0.137 0.000 0.891 170 T HN 0.653 nan 8.240 nan 0.000 0.526 171 S N 2.188 117.883 115.700 -0.008 0.000 3.617 171 S HA 0.846 5.316 4.470 -0.000 0.000 0.220 171 S C -0.121 174.451 174.600 -0.047 0.000 1.040 171 S CA -0.211 57.972 58.200 -0.028 0.000 1.454 171 S CB 0.647 63.823 63.200 -0.041 0.000 1.045 171 S HN 0.934 nan 8.310 nan 0.000 0.658 172 S N -0.105 115.555 115.700 -0.068 0.000 2.615 172 S HA 0.509 4.979 4.470 -0.000 0.000 0.268 172 S C -0.974 173.556 174.600 -0.116 0.000 1.146 172 S CA -0.900 57.232 58.200 -0.113 0.000 0.818 172 S CB 0.062 63.194 63.200 -0.114 0.000 1.111 172 S HN 0.917 nan 8.310 nan 0.000 0.465 173 I N -0.012 120.453 120.570 -0.176 0.000 2.577 173 I HA 0.549 4.719 4.170 -0.000 0.000 0.300 173 I C 1.206 177.260 176.117 -0.106 0.000 0.990 173 I CA -0.589 60.628 61.300 -0.138 0.000 1.283 173 I CB 1.557 39.447 38.000 -0.184 0.000 1.411 173 I HN 0.797 nan 8.210 nan 0.000 0.515 174 S N 2.642 118.324 115.700 -0.030 0.000 2.447 174 S HA -0.044 4.426 4.470 -0.000 0.000 0.233 174 S C 1.718 176.342 174.600 0.040 0.000 1.006 174 S CA 0.528 58.737 58.200 0.015 0.000 0.957 174 S CB -0.691 62.532 63.200 0.038 0.000 0.773 174 S HN 0.985 nan 8.310 nan 0.000 0.507 175 G N 1.085 109.911 108.800 0.044 0.000 2.679 175 G HA2 0.016 3.976 3.960 -0.000 0.000 0.212 175 G HA3 0.016 3.976 3.960 -0.000 0.000 0.212 175 G C 0.320 175.213 174.900 -0.012 0.000 1.137 175 G CA -0.093 45.088 45.100 0.135 0.000 0.787 175 G HN 0.541 nan 8.290 nan 0.000 0.534 176 K N 0.500 120.800 120.400 -0.167 0.000 2.274 176 K HA 0.464 4.784 4.320 -0.000 0.000 0.262 176 K C -0.651 175.904 176.600 -0.075 0.000 0.961 176 K CA -0.990 55.172 56.287 -0.207 0.000 0.833 176 K CB 0.908 33.068 32.500 -0.567 0.000 1.102 176 K HN -0.131 nan 8.250 nan 0.000 0.436 177 I N 5.211 125.787 120.570 0.009 0.000 2.577 177 I HA 0.001 4.170 4.170 -0.000 0.000 0.299 177 I C -0.826 175.293 176.117 0.004 0.000 1.157 177 I CA 0.288 61.607 61.300 0.032 0.000 1.418 177 I CB 0.108 38.148 38.000 0.066 0.000 1.467 177 I HN 0.221 nan 8.210 nan 0.000 0.624 178 V N 6.327 126.232 119.914 -0.015 0.000 2.448 178 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 178 V C 0.167 176.254 176.094 -0.013 0.000 1.025 178 V CA -0.845 61.446 62.300 -0.015 0.000 0.859 178 V CB 1.420 33.219 31.823 -0.039 0.000 0.988 178 V HN 0.634 nan 8.190 nan 0.000 0.431 179 N N 2.997 121.693 118.700 -0.006 0.000 2.525 179 N HA 0.782 5.521 4.740 -0.000 0.000 0.288 179 N C -0.988 174.519 175.510 -0.005 0.000 1.242 179 N CA -0.908 52.130 53.050 -0.020 0.000 0.905 179 N CB 2.578 41.046 38.487 -0.031 0.000 1.258 179 N HN 0.735 nan 8.380 nan 0.000 0.551 180 I N -2.672 117.890 120.570 -0.013 0.000 2.693 180 I HA 0.502 4.672 4.170 -0.000 0.000 0.303 180 I C -2.345 173.763 176.117 -0.015 0.000 1.025 180 I CA -2.378 58.918 61.300 -0.007 0.000 1.086 180 I CB 2.186 40.182 38.000 -0.006 0.000 1.268 180 I HN 0.277 nan 8.210 nan 0.000 0.440 181 P HA -0.228 nan 4.420 nan 0.000 0.216 181 P C 1.154 178.440 177.300 -0.023 0.000 1.157 181 P CA 1.623 64.715 63.100 -0.014 0.000 0.880 181 P CB -0.072 31.623 31.700 -0.009 0.000 0.791 182 Q N -0.720 119.061 119.800 -0.032 0.000 2.488 182 Q HA -0.032 4.308 4.340 -0.000 0.000 0.211 182 Q C 0.226 176.203 176.000 -0.038 0.000 0.967 182 Q CA 0.909 56.690 55.803 -0.037 0.000 0.926 182 Q CB -0.401 28.307 28.738 -0.050 0.000 0.992 182 Q HN 0.327 nan 8.270 nan 0.000 0.506 183 L N 2.267 123.466 121.223 -0.039 0.000 2.417 183 L HA 0.402 4.742 4.340 -0.000 0.000 0.259 183 L C -0.789 176.041 176.870 -0.067 0.000 1.023 183 L CA -0.369 54.442 54.840 -0.048 0.000 0.901 183 L CB 1.512 43.547 42.059 -0.039 0.000 1.227 183 L HN -0.044 nan 8.230 nan 0.000 0.454 184 Q N 2.371 122.127 119.800 -0.073 0.000 2.256 184 Q HA 0.884 5.224 4.340 -0.000 0.000 0.257 184 Q C -0.461 175.446 176.000 -0.155 0.000 0.936 184 Q CA -0.452 55.296 55.803 -0.092 0.000 0.903 184 Q CB 2.882 31.586 28.738 -0.057 0.000 1.263 184 Q HN 0.687 nan 8.270 nan 0.000 0.440 185 A N 2.277 124.960 122.820 -0.229 0.000 2.567 185 A HA 0.478 4.798 4.320 -0.000 0.000 0.291 185 A C -2.598 174.763 177.584 -0.370 0.000 1.048 185 A CA -1.076 50.728 52.037 -0.388 0.000 0.661 185 A CB 0.824 19.349 19.000 -0.791 0.000 1.288 185 A HN 0.578 nan 8.150 nan 0.000 0.424 186 P HA 0.281 nan 4.420 nan 0.000 0.249 186 P C -0.911 176.414 177.300 0.043 0.000 1.593 186 P CA 0.664 63.723 63.100 -0.068 0.000 0.896 186 P CB -1.081 30.648 31.700 0.048 0.000 1.581 187 Y N -3.905 116.413 120.300 0.030 0.000 2.656 187 Y HA 0.440 4.990 4.550 -0.000 0.000 0.334 187 Y C -0.391 175.521 175.900 0.020 0.000 1.179 187 Y CA -1.788 56.330 58.100 0.029 0.000 1.050 187 Y CB -0.023 38.453 38.460 0.027 0.000 1.308 187 Y HN -0.321 nan 8.280 nan 0.000 0.456 188 N N 0.554 119.389 118.700 0.225 0.000 2.412 188 N HA 0.038 4.778 4.740 -0.000 0.000 0.254 188 N C -0.101 175.505 175.510 0.160 0.000 1.232 188 N CA 1.391 54.513 53.050 0.120 0.000 0.880 188 N CB 1.385 39.922 38.487 0.083 0.000 1.076 188 N HN 0.946 nan 8.380 nan 0.000 0.458 189 T N 1.659 116.244 114.554 0.051 0.000 3.010 189 T HA 0.251 4.601 4.350 -0.000 0.000 0.253 189 T C 1.334 176.052 174.700 0.029 0.000 0.939 189 T CA 0.558 62.682 62.100 0.041 0.000 0.910 189 T CB 0.002 68.836 68.868 -0.057 0.000 1.226 189 T HN 0.591 nan 8.240 nan 0.000 0.508 190 A N 1.488 124.317 122.820 0.014 0.000 1.970 190 A HA 0.127 4.446 4.320 -0.000 0.000 0.216 190 A C 2.095 179.687 177.584 0.014 0.000 1.170 190 A CA 1.571 53.615 52.037 0.012 0.000 0.645 190 A CB -0.369 18.632 19.000 0.002 0.000 0.816 190 A HN 0.428 nan 8.150 nan 0.000 0.447 191 K N 0.073 120.479 120.400 0.010 0.000 2.009 191 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 191 K C 2.107 178.717 176.600 0.018 0.000 1.049 191 K CA 1.409 57.698 56.287 0.003 0.000 0.929 191 K CB -0.358 32.140 32.500 -0.003 0.000 0.714 191 K HN 0.339 nan 8.250 nan 0.000 0.440 192 A N 0.775 123.615 122.820 0.033 0.000 1.972 192 A HA -0.103 4.216 4.320 -0.000 0.000 0.219 192 A C 2.232 179.851 177.584 0.059 0.000 1.169 192 A CA 1.864 53.927 52.037 0.043 0.000 0.635 192 A CB -0.622 18.407 19.000 0.047 0.000 0.810 192 A HN 0.523 nan 8.150 nan 0.000 0.446 193 A N -1.293 121.559 122.820 0.053 0.000 1.929 193 A HA -0.082 4.237 4.320 -0.000 0.000 0.216 193 A C 2.250 179.888 177.584 0.091 0.000 1.176 193 A CA 1.502 53.586 52.037 0.078 0.000 0.628 193 A CB -1.041 17.998 19.000 0.065 0.000 0.816 193 A HN 0.577 nan 8.150 nan 0.000 0.444 194 C N -1.243 118.081 119.300 0.040 0.000 2.457 194 C HA -0.023 4.437 4.460 -0.000 0.000 0.278 194 C C 3.016 177.989 174.990 -0.027 0.000 1.309 194 C CA 1.398 60.414 59.018 -0.004 0.000 1.735 194 C CB -1.297 26.432 27.740 -0.018 0.000 1.992 194 C HN 0.624 nan 8.230 nan 0.000 0.493 195 T N -0.399 114.152 114.554 -0.004 0.000 2.674 195 T HA -0.225 4.125 4.350 -0.000 0.000 0.265 195 T C 1.618 176.303 174.700 -0.025 0.000 1.039 195 T CA 2.115 64.201 62.100 -0.023 0.000 1.150 195 T CB -0.535 68.330 68.868 -0.006 0.000 0.864 195 T HN 0.741 nan 8.240 nan 0.000 0.427 196 H N 0.751 119.791 119.070 -0.049 0.000 2.319 196 H HA -0.085 4.471 4.556 -0.001 0.000 0.297 196 H C 2.112 177.389 175.328 -0.085 0.000 1.097 196 H CA 1.695 57.716 56.048 -0.045 0.000 1.285 196 H CB -0.521 29.237 29.762 -0.006 0.000 1.368 196 H HN 0.193 nan 8.280 nan 0.000 0.495 197 L N 0.317 121.491 121.223 -0.082 0.000 2.046 197 L HA -0.030 4.309 4.340 -0.000 0.000 0.208 197 L C 2.502 179.164 176.870 -0.347 0.000 1.077 197 L CA 1.967 56.655 54.840 -0.253 0.000 0.747 197 L CB -1.265 40.610 42.059 -0.306 0.000 0.896 197 L HN 0.442 nan 8.230 nan 0.000 0.432 198 A N -0.341 122.318 122.820 -0.269 0.000 1.858 198 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 198 A C 2.208 179.615 177.584 -0.296 0.000 1.190 198 A CA 1.871 53.740 52.037 -0.280 0.000 0.617 198 A CB -0.540 18.346 19.000 -0.191 0.000 0.827 198 A HN 0.431 nan 8.150 nan 0.000 0.443 199 K N 0.094 120.343 120.400 -0.251 0.000 2.103 199 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 199 K C 2.333 178.770 176.600 -0.272 0.000 1.048 199 K CA 1.447 57.596 56.287 -0.230 0.000 0.930 199 K CB -0.883 31.507 32.500 -0.184 0.000 0.716 199 K HN 0.465 nan 8.250 nan 0.000 0.444 200 S N 1.111 116.599 115.700 -0.354 0.000 2.356 200 S HA -0.047 4.422 4.470 -0.000 0.000 0.223 200 S C 2.088 176.494 174.600 -0.323 0.000 1.032 200 S CA 0.721 58.717 58.200 -0.340 0.000 1.005 200 S CB -0.156 62.778 63.200 -0.443 0.000 0.867 200 S HN 0.215 nan 8.310 nan 0.000 0.449 201 L N 1.164 122.107 121.223 -0.466 0.000 2.056 201 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 201 L C 2.970 179.472 176.870 -0.613 0.000 1.078 201 L CA 1.079 55.460 54.840 -0.765 0.000 0.749 201 L CB -0.784 40.571 42.059 -1.174 0.000 0.901 201 L HN 0.409 nan 8.230 nan 0.000 0.433 202 A N 0.703 123.275 122.820 -0.414 0.000 1.892 202 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 202 A C 2.175 179.650 177.584 -0.183 0.000 1.188 202 A CA 1.851 53.730 52.037 -0.263 0.000 0.631 202 A CB -0.595 18.273 19.000 -0.220 0.000 0.822 202 A HN 0.301 nan 8.150 nan 0.000 0.447 203 I N -0.435 120.038 120.570 -0.162 0.000 2.113 203 I HA -0.215 3.955 4.170 -0.000 0.000 0.238 203 I C 2.487 178.575 176.117 -0.047 0.000 1.070 203 I CA 1.873 63.117 61.300 -0.093 0.000 1.332 203 I CB -1.642 36.313 38.000 -0.075 0.000 1.044 203 I HN 0.559 nan 8.210 nan 0.000 0.402 204 E N -0.046 120.136 120.200 -0.029 0.000 2.118 204 E HA -0.242 4.107 4.350 -0.000 0.000 0.195 204 E C 1.741 178.484 176.600 0.238 0.000 0.992 204 E CA 1.497 57.976 56.400 0.132 0.000 0.804 204 E CB 0.014 29.835 29.700 0.202 0.000 0.741 204 E HN 0.498 nan 8.360 nan 0.000 0.458 205 W N -0.395 120.714 121.300 -0.318 0.000 3.278 205 W HA 0.421 5.081 4.660 -0.000 0.000 0.308 205 W C 1.856 177.834 176.519 -0.901 0.000 1.253 205 W CA -0.144 56.696 57.345 -0.843 0.000 1.759 205 W CB -0.581 28.524 29.460 -0.592 0.000 1.093 205 W HN 0.117 nan 8.180 nan 0.000 0.648 206 A N 1.782 124.464 122.820 -0.230 0.000 1.940 206 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 206 A C 0.000 177.492 177.584 -0.154 0.000 1.190 206 A CA 2.041 53.979 52.037 -0.164 0.000 0.647 206 A CB -1.786 17.166 19.000 -0.081 0.000 0.821 206 A HN 0.120 nan 8.150 nan 0.000 0.457 207 P HA -0.054 nan 4.420 nan 0.000 0.225 207 P C 0.716 178.084 177.300 0.112 0.000 1.148 207 P CA 1.230 64.357 63.100 0.044 0.000 0.779 207 P CB -0.103 31.710 31.700 0.188 0.000 0.780 208 F N -4.715 115.250 119.950 0.025 0.000 2.975 208 F HA 0.724 5.251 4.527 -0.000 0.000 0.366 208 F C 0.089 175.867 175.800 -0.037 0.000 1.071 208 F CA -0.742 57.248 58.000 -0.016 0.000 1.102 208 F CB 0.216 39.193 39.000 -0.037 0.000 1.176 208 F HN -0.196 nan 8.300 nan 0.000 0.545 209 A N 0.993 123.691 122.820 -0.204 0.000 2.612 209 A HA 0.792 5.112 4.320 -0.000 0.000 0.293 209 A C -1.194 176.363 177.584 -0.045 0.000 1.075 209 A CA -1.008 50.979 52.037 -0.084 0.000 0.680 209 A CB 1.355 20.455 19.000 0.168 0.000 1.279 209 A HN 0.228 nan 8.150 nan 0.000 0.411 210 R N 0.120 120.594 120.500 -0.044 0.000 2.532 210 R HA 0.698 5.038 4.340 -0.000 0.000 0.295 210 R C -1.315 174.983 176.300 -0.003 0.000 0.968 210 R CA -0.676 55.390 56.100 -0.056 0.000 0.916 210 R CB 2.027 32.266 30.300 -0.102 0.000 1.124 210 R HN 0.427 nan 8.270 nan 0.000 0.463 211 V N 3.024 122.889 119.914 -0.082 0.000 2.638 211 V HA 0.461 4.580 4.120 -0.000 0.000 0.306 211 V C -0.483 175.534 176.094 -0.129 0.000 1.052 211 V CA -0.873 61.354 62.300 -0.121 0.000 0.885 211 V CB 1.896 33.538 31.823 -0.303 0.000 0.999 211 V HN 0.831 nan 8.190 nan 0.000 0.424 212 N N 1.294 119.937 118.700 -0.095 0.000 2.825 212 N HA 0.602 5.342 4.740 -0.000 0.000 0.253 212 N C -1.048 174.413 175.510 -0.081 0.000 1.426 212 N CA -0.595 52.401 53.050 -0.090 0.000 0.851 212 N CB 2.864 41.308 38.487 -0.071 0.000 1.470 212 N HN 0.750 nan 8.380 nan 0.000 0.517 213 T N -1.742 112.760 114.554 -0.086 0.000 2.885 213 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 213 T C -0.176 174.454 174.700 -0.117 0.000 1.019 213 T CA -0.691 61.358 62.100 -0.086 0.000 1.010 213 T CB 1.163 69.986 68.868 -0.075 0.000 1.022 213 T HN 0.287 nan 8.240 nan 0.000 0.466 214 I N 2.349 122.824 120.570 -0.159 0.000 2.378 214 I HA 0.313 4.482 4.170 -0.000 0.000 0.291 214 I C -0.115 175.933 176.117 -0.115 0.000 0.992 214 I CA -0.796 60.377 61.300 -0.213 0.000 1.154 214 I CB 1.937 39.626 38.000 -0.520 0.000 1.315 214 I HN 0.696 nan 8.210 nan 0.000 0.448 215 S N 8.120 123.762 115.700 -0.095 0.000 2.474 215 S HA 0.381 4.851 4.470 -0.000 0.000 0.320 215 S C -2.438 172.112 174.600 -0.083 0.000 1.067 215 S CA -1.272 56.880 58.200 -0.080 0.000 1.127 215 S CB 0.904 64.059 63.200 -0.074 0.000 0.971 215 S HN 0.369 nan 8.310 nan 0.000 0.472 216 P HA 0.290 nan 4.420 nan 0.000 0.279 216 P C 0.707 177.893 177.300 -0.190 0.000 1.239 216 P CA -0.180 62.867 63.100 -0.088 0.000 0.789 216 P CB 0.707 32.379 31.700 -0.047 0.000 0.933 217 G N 1.704 110.390 108.800 -0.191 0.000 2.803 217 G HA2 0.097 4.057 3.960 -0.000 0.000 0.177 217 G HA3 0.097 4.057 3.960 -0.000 0.000 0.177 217 G C -0.823 173.787 174.900 -0.484 0.000 1.629 217 G CA -0.246 44.642 45.100 -0.353 0.000 1.077 217 G HN 0.394 nan 8.290 nan 0.000 0.556 218 Y N 0.524 120.641 120.300 -0.304 0.000 2.436 218 Y HA 0.371 4.921 4.550 -0.000 0.000 0.343 218 Y C 0.342 176.156 175.900 -0.143 0.000 1.008 218 Y CA -0.302 57.576 58.100 -0.371 0.000 1.241 218 Y CB 0.765 38.908 38.460 -0.529 0.000 1.153 218 Y HN -0.045 nan 8.280 nan 0.000 0.521 219 I N 3.052 123.607 120.570 -0.026 0.000 2.433 219 I HA 0.131 4.300 4.170 -0.000 0.000 0.292 219 I C -0.376 175.785 176.117 0.074 0.000 1.001 219 I CA -1.060 60.262 61.300 0.036 0.000 1.119 219 I CB 1.694 39.697 38.000 0.005 0.000 1.289 219 I HN 0.513 nan 8.210 nan 0.000 0.438 220 D N 4.993 125.460 120.400 0.112 0.000 2.344 220 D HA 0.339 4.979 4.640 -0.000 0.000 0.253 220 D C 0.478 176.833 176.300 0.092 0.000 1.255 220 D CA 0.341 54.413 54.000 0.121 0.000 0.894 220 D CB 0.757 41.638 40.800 0.134 0.000 1.067 220 D HN 0.785 nan 8.370 nan 0.000 0.492 221 T N 0.624 115.231 114.554 0.090 0.000 3.368 221 T HA 0.133 4.482 4.350 -0.000 0.000 0.118 221 T C 0.255 175.020 174.700 0.109 0.000 0.788 221 T CA 0.174 62.330 62.100 0.093 0.000 0.733 221 T CB 0.080 68.999 68.868 0.085 0.000 1.236 221 T HN 0.308 nan 8.240 nan 0.000 0.259 222 D N 0.373 120.850 120.400 0.127 0.000 2.292 222 D HA 0.184 4.824 4.640 -0.000 0.000 0.322 222 D C 1.636 178.078 176.300 0.236 0.000 1.087 222 D CA 0.193 54.299 54.000 0.176 0.000 0.857 222 D CB -0.660 40.247 40.800 0.178 0.000 1.445 222 D HN 0.609 nan 8.370 nan 0.000 0.528 223 I N 0.239 120.921 120.570 0.187 0.000 2.162 223 I HA 0.011 4.180 4.170 -0.000 0.000 0.238 223 I C 2.086 178.283 176.117 0.135 0.000 1.076 223 I CA 1.660 63.090 61.300 0.217 0.000 1.353 223 I CB -1.088 36.999 38.000 0.146 0.000 1.063 223 I HN 0.030 nan 8.210 nan 0.000 0.408 224 T N -2.125 112.419 114.554 -0.016 0.000 3.129 224 T HA 0.022 4.371 4.350 -0.000 0.000 0.251 224 T C 0.701 175.200 174.700 -0.334 0.000 1.117 224 T CA 0.126 62.087 62.100 -0.233 0.000 1.034 224 T CB -0.768 67.978 68.868 -0.204 0.000 0.968 224 T HN 0.354 nan 8.240 nan 0.000 0.526 225 D N 1.132 121.483 120.400 -0.081 0.000 2.498 225 D HA 0.206 4.845 4.640 -0.000 0.000 0.229 225 D C 0.206 176.542 176.300 0.060 0.000 1.188 225 D CA -0.779 53.218 54.000 -0.005 0.000 1.028 225 D CB -0.771 40.084 40.800 0.092 0.000 1.087 225 D HN 0.549 nan 8.370 nan 0.000 0.510 226 F N 0.781 120.707 119.950 -0.039 0.000 2.817 226 F HA 0.373 4.900 4.527 -0.001 0.000 0.419 226 F C 0.099 175.841 175.800 -0.097 0.000 0.901 226 F CA -0.409 57.536 58.000 -0.092 0.000 0.920 226 F CB -0.721 38.128 39.000 -0.252 0.000 1.287 226 F HN 0.152 nan 8.300 nan 0.000 0.562 227 A N 2.672 125.192 122.820 -0.500 0.000 2.462 227 A HA 0.525 4.845 4.320 -0.000 0.000 0.243 227 A C 0.839 178.256 177.584 -0.279 0.000 1.076 227 A CA 0.301 52.118 52.037 -0.366 0.000 0.773 227 A CB -0.258 18.389 19.000 -0.589 0.000 1.010 227 A HN 0.762 nan 8.150 nan 0.000 0.493 228 S N 1.887 117.461 115.700 -0.210 0.000 2.563 228 S HA 0.029 4.499 4.470 -0.000 0.000 0.284 228 S C 0.865 175.268 174.600 -0.328 0.000 1.331 228 S CA 0.247 58.325 58.200 -0.203 0.000 1.047 228 S CB 0.532 63.639 63.200 -0.154 0.000 0.859 228 S HN 0.745 nan 8.310 nan 0.000 0.514 229 K N 0.675 120.923 120.400 -0.253 0.000 2.520 229 K HA -0.145 4.174 4.320 -0.000 0.000 0.197 229 K C 0.552 176.912 176.600 -0.400 0.000 1.043 229 K CA 1.321 57.428 56.287 -0.300 0.000 0.944 229 K CB -0.189 32.223 32.500 -0.147 0.000 0.770 229 K HN 0.680 nan 8.250 nan 0.000 0.480 230 D N -0.007 120.179 120.400 -0.356 0.000 2.149 230 D HA -0.041 4.599 4.640 -0.000 0.000 0.206 230 D C 1.735 177.722 176.300 -0.523 0.000 0.967 230 D CA 0.980 54.765 54.000 -0.358 0.000 0.848 230 D CB 0.129 40.789 40.800 -0.233 0.000 0.998 230 D HN 0.091 nan 8.370 nan 0.000 0.474 231 M N 0.261 119.506 119.600 -0.592 0.000 2.108 231 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 231 M C 1.938 177.307 176.300 -1.552 0.000 1.066 231 M CA 1.428 56.223 55.300 -0.842 0.000 1.107 231 M CB -0.109 32.066 32.600 -0.709 0.000 1.356 231 M HN -0.072 nan 8.290 nan 0.000 0.406 232 K N 0.071 119.522 120.400 -1.582 0.000 2.057 232 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 232 K C 2.068 177.532 176.600 -1.892 0.000 1.049 232 K CA 1.380 56.568 56.287 -1.833 0.000 0.931 232 K CB -0.270 31.525 32.500 -1.176 0.000 0.714 232 K HN 0.299 nan 8.250 nan 0.000 0.440 233 A N 1.858 123.754 122.820 -1.539 0.000 1.940 233 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 233 A C 2.043 179.268 177.584 -0.599 0.000 1.176 233 A CA 1.447 52.817 52.037 -1.112 0.000 0.631 233 A CB -0.268 18.406 19.000 -0.543 0.000 0.814 233 A HN 0.056 nan 8.150 nan 0.000 0.446 234 K N -0.927 119.118 120.400 -0.592 0.000 2.097 234 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 234 K C 1.839 178.354 176.600 -0.142 0.000 1.050 234 K CA 1.093 57.192 56.287 -0.313 0.000 0.938 234 K CB -0.329 31.996 32.500 -0.293 0.000 0.718 234 K HN 0.742 nan 8.250 nan 0.000 0.442 235 W N 0.436 121.501 121.300 -0.393 0.000 2.354 235 W HA -0.190 4.469 4.660 -0.001 0.000 0.315 235 W C 1.937 178.452 176.519 -0.007 0.000 1.206 235 W CA 0.247 57.388 57.345 -0.339 0.000 1.290 235 W CB -1.553 27.448 29.460 -0.765 0.000 1.152 235 W HN 0.185 nan 8.180 nan 0.000 0.489 236 W N 0.725 122.103 121.300 0.132 0.000 2.325 236 W HA -0.186 4.474 4.660 -0.001 0.000 0.299 236 W C 2.180 178.729 176.519 0.050 0.000 1.215 236 W CA 0.987 58.382 57.345 0.084 0.000 1.244 236 W CB -1.748 27.730 29.460 0.029 0.000 1.140 236 W HN 0.213 nan 8.180 nan 0.000 0.523 237 Q N -0.491 119.444 119.800 0.224 0.000 2.230 237 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 237 Q C 2.095 178.128 176.000 0.055 0.000 0.963 237 Q CA 0.957 56.827 55.803 0.112 0.000 0.866 237 Q CB -0.362 28.406 28.738 0.050 0.000 0.931 237 Q HN 0.317 nan 8.270 nan 0.000 0.452 238 L N -0.383 120.871 121.223 0.051 0.000 2.554 238 L HA 0.096 4.436 4.340 -0.000 0.000 0.225 238 L C 1.048 177.791 176.870 -0.212 0.000 1.104 238 L CA 0.088 54.850 54.840 -0.129 0.000 0.866 238 L CB 0.718 42.644 42.059 -0.222 0.000 1.047 238 L HN -0.038 nan 8.230 nan 0.000 0.468 239 T N -0.642 113.954 114.554 0.070 0.000 2.733 239 T HA 0.246 4.595 4.350 -0.000 0.000 0.294 239 T C -1.707 173.046 174.700 0.090 0.000 0.956 239 T CA -1.870 60.318 62.100 0.146 0.000 0.987 239 T CB 1.328 70.420 68.868 0.373 0.000 0.920 239 T HN -0.176 nan 8.240 nan 0.000 0.470 240 P HA -0.117 nan 4.420 nan 0.000 0.218 240 P C 1.352 178.675 177.300 0.039 0.000 1.154 240 P CA 0.643 63.759 63.100 0.027 0.000 0.872 240 P CB 0.104 31.814 31.700 0.018 0.000 0.790 241 L N -2.023 119.234 121.223 0.057 0.000 2.456 241 L HA 0.121 4.461 4.340 -0.000 0.000 0.224 241 L C 1.658 178.548 176.870 0.034 0.000 1.148 241 L CA 1.618 56.483 54.840 0.042 0.000 0.825 241 L CB -1.667 40.421 42.059 0.049 0.000 0.937 241 L HN 0.160 nan 8.230 nan 0.000 0.450 242 G N 0.204 109.044 108.800 0.066 0.000 2.179 242 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 242 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 242 G C 0.445 175.338 174.900 -0.013 0.000 1.010 242 G CA 0.753 45.886 45.100 0.056 0.000 0.736 242 G HN 0.573 nan 8.290 nan 0.000 0.513 243 R N -1.767 118.759 120.500 0.043 0.000 2.747 243 R HA 0.707 5.047 4.340 -0.000 0.000 0.272 243 R C -0.778 175.641 176.300 0.198 0.000 1.032 243 R CA -1.163 54.902 56.100 -0.059 0.000 0.896 243 R CB 1.030 31.246 30.300 -0.141 0.000 1.253 243 R HN 0.155 nan 8.270 nan 0.000 0.461 244 E N 0.059 120.396 120.200 0.228 0.000 2.349 244 E HA 0.286 4.636 4.350 -0.000 0.000 0.265 244 E C -0.004 176.686 176.600 0.150 0.000 1.064 244 E CA -0.452 56.121 56.400 0.289 0.000 0.886 244 E CB 1.222 31.149 29.700 0.378 0.000 1.036 244 E HN 0.621 nan 8.360 nan 0.000 0.413 245 G N 1.536 110.414 108.800 0.131 0.000 2.503 245 G HA2 0.338 4.298 3.960 -0.000 0.000 0.257 245 G HA3 0.338 4.298 3.960 -0.000 0.000 0.257 245 G C -0.322 174.618 174.900 0.067 0.000 1.214 245 G CA -0.545 44.602 45.100 0.078 0.000 0.839 245 G HN 0.289 nan 8.290 nan 0.000 0.559 246 L N 0.353 121.603 121.223 0.045 0.000 2.379 246 L HA 0.211 4.550 4.340 -0.000 0.000 0.269 246 L C 1.994 178.883 176.870 0.031 0.000 1.084 246 L CA -0.642 54.222 54.840 0.040 0.000 0.802 246 L CB 1.537 43.612 42.059 0.028 0.000 1.175 246 L HN 0.627 nan 8.230 nan 0.000 0.448 247 T N -0.161 114.410 114.554 0.028 0.000 2.759 247 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 247 T C 1.531 176.226 174.700 -0.009 0.000 1.042 247 T CA 1.553 63.658 62.100 0.009 0.000 1.140 247 T CB 0.002 68.877 68.868 0.012 0.000 0.864 247 T HN 0.480 nan 8.240 nan 0.000 0.455 248 Q N 0.817 120.614 119.800 -0.005 0.000 2.437 248 Q HA 0.007 4.347 4.340 -0.000 0.000 0.210 248 Q C 1.603 177.601 176.000 -0.003 0.000 0.972 248 Q CA 1.192 56.986 55.803 -0.015 0.000 0.903 248 Q CB -0.078 28.655 28.738 -0.008 0.000 0.967 248 Q HN 0.594 nan 8.270 nan 0.000 0.486 249 E N -1.263 118.944 120.200 0.012 0.000 2.474 249 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 249 E C 1.045 177.669 176.600 0.040 0.000 1.039 249 E CA -0.008 56.403 56.400 0.019 0.000 0.881 249 E CB 0.373 30.084 29.700 0.018 0.000 0.970 249 E HN 0.355 nan 8.360 nan 0.000 0.486 250 L N -0.315 120.947 121.223 0.065 0.000 2.316 250 L HA 0.014 4.353 4.340 -0.000 0.000 0.207 250 L C 2.241 179.256 176.870 0.241 0.000 1.070 250 L CA 0.147 55.081 54.840 0.157 0.000 0.820 250 L CB -0.088 42.093 42.059 0.203 0.000 0.992 250 L HN -0.005 nan 8.230 nan 0.000 0.466 251 V N 0.935 120.912 119.914 0.106 0.000 2.380 251 V HA -0.273 3.846 4.120 -0.000 0.000 0.251 251 V C 2.521 178.693 176.094 0.131 0.000 1.063 251 V CA 2.266 64.596 62.300 0.049 0.000 1.055 251 V CB -0.899 30.879 31.823 -0.075 0.000 0.657 251 V HN 0.589 nan 8.190 nan 0.000 0.455 252 G N -0.715 108.145 108.800 0.101 0.000 2.408 252 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 252 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 252 G C 1.588 176.598 174.900 0.184 0.000 1.150 252 G CA 0.758 45.917 45.100 0.099 0.000 0.776 252 G HN 0.596 nan 8.290 nan 0.000 0.542 253 G N -0.335 108.555 108.800 0.150 0.000 2.422 253 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 253 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 253 G C 1.551 176.536 174.900 0.142 0.000 1.140 253 G CA 0.632 45.801 45.100 0.116 0.000 0.775 253 G HN 0.462 nan 8.290 nan 0.000 0.545 254 Y N -0.237 120.155 120.300 0.152 0.000 2.337 254 Y HA 0.205 4.754 4.550 -0.000 0.000 0.293 254 Y C 2.572 178.693 175.900 0.367 0.000 1.123 254 Y CA 0.430 58.645 58.100 0.191 0.000 1.201 254 Y CB -0.005 38.468 38.460 0.022 0.000 1.011 254 Y HN 0.084 nan 8.280 nan 0.000 0.545 255 L N -1.102 120.426 121.223 0.509 0.000 2.109 255 L HA -0.239 4.100 4.340 -0.000 0.000 0.207 255 L C 2.308 179.420 176.870 0.404 0.000 1.086 255 L CA 1.380 56.509 54.840 0.482 0.000 0.760 255 L CB -0.413 41.887 42.059 0.402 0.000 0.910 255 L HN 0.317 nan 8.230 nan 0.000 0.437 256 Y N 0.851 121.350 120.300 0.331 0.000 2.081 256 Y HA -0.300 4.250 4.550 -0.000 0.000 0.280 256 Y C 2.255 178.196 175.900 0.068 0.000 1.163 256 Y CA 1.990 60.251 58.100 0.267 0.000 1.135 256 Y CB -0.372 38.239 38.460 0.251 0.000 0.970 256 Y HN 0.081 nan 8.280 nan 0.000 0.498 257 L N -0.354 120.839 121.223 -0.050 0.000 2.217 257 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 257 L C 2.664 179.454 176.870 -0.134 0.000 1.107 257 L CA 0.814 55.543 54.840 -0.185 0.000 0.783 257 L CB -0.769 41.267 42.059 -0.039 0.000 0.919 257 L HN 0.325 nan 8.230 nan 0.000 0.442 258 A N -0.370 122.426 122.820 -0.039 0.000 2.016 258 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 258 A C 1.512 178.983 177.584 -0.188 0.000 1.162 258 A CA 1.010 52.978 52.037 -0.114 0.000 0.662 258 A CB -0.263 18.584 19.000 -0.255 0.000 0.812 258 A HN 0.455 nan 8.150 nan 0.000 0.450 259 S N -1.440 114.144 115.700 -0.193 0.000 2.747 259 S HA 0.326 4.796 4.470 -0.000 0.000 0.300 259 S C 0.413 174.844 174.600 -0.282 0.000 1.121 259 S CA -0.498 57.575 58.200 -0.213 0.000 0.995 259 S CB 0.526 63.627 63.200 -0.164 0.000 1.113 259 S HN 0.176 nan 8.310 nan 0.000 0.547 260 N N 0.663 119.214 118.700 -0.249 0.000 2.651 260 N HA 0.014 4.753 4.740 -0.000 0.000 0.193 260 N C 1.498 176.811 175.510 -0.328 0.000 1.149 260 N CA 0.932 53.838 53.050 -0.240 0.000 0.933 260 N CB -0.810 37.576 38.487 -0.169 0.000 0.974 260 N HN 0.751 nan 8.380 nan 0.000 0.448 261 A N -0.078 122.423 122.820 -0.533 0.000 2.121 261 A HA -0.027 4.292 4.320 -0.000 0.000 0.218 261 A C 1.307 178.609 177.584 -0.470 0.000 1.154 261 A CA 1.196 52.836 52.037 -0.662 0.000 0.679 261 A CB -0.071 18.146 19.000 -1.304 0.000 0.795 261 A HN 0.288 nan 8.150 nan 0.000 0.458 262 S N -1.728 113.664 115.700 -0.514 0.000 2.794 262 S HA 0.143 4.612 4.470 -0.000 0.000 0.244 262 S C 0.711 175.166 174.600 -0.241 0.000 1.045 262 S CA 0.379 58.281 58.200 -0.497 0.000 1.114 262 S CB -0.635 61.963 63.200 -1.003 0.000 1.085 262 S HN 0.499 nan 8.310 nan 0.000 0.488 263 T N -2.097 112.377 114.554 -0.134 0.000 3.072 263 T HA 0.151 4.501 4.350 -0.000 0.000 0.266 263 T C 0.637 175.372 174.700 0.059 0.000 1.127 263 T CA 0.372 62.434 62.100 -0.063 0.000 1.107 263 T CB -0.616 68.219 68.868 -0.054 0.000 0.910 263 T HN 0.532 nan 8.240 nan 0.000 0.513 264 F N 2.044 121.933 119.950 -0.101 0.000 2.683 264 F HA 0.369 4.896 4.527 -0.001 0.000 0.306 264 F C 0.491 176.258 175.800 -0.055 0.000 1.102 264 F CA -0.768 57.193 58.000 -0.066 0.000 1.244 264 F CB 0.810 39.784 39.000 -0.043 0.000 1.029 264 F HN 0.127 nan 8.300 nan 0.000 0.545 265 T N -0.056 114.433 114.554 -0.108 0.000 2.770 265 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 265 T C -0.557 174.043 174.700 -0.167 0.000 0.988 265 T CA -0.127 61.880 62.100 -0.155 0.000 0.957 265 T CB 1.432 70.281 68.868 -0.030 0.000 0.930 265 T HN 0.119 nan 8.240 nan 0.000 0.443 266 T N 2.211 116.648 114.554 -0.195 0.000 2.885 266 T HA 0.554 4.904 4.350 -0.000 0.000 0.322 266 T C 0.741 175.339 174.700 -0.171 0.000 1.387 266 T CA 0.621 62.618 62.100 -0.171 0.000 1.041 266 T CB 0.681 69.444 68.868 -0.175 0.000 1.287 266 T HN 1.814 nan 8.240 nan 0.000 0.491 267 G N 2.191 110.896 108.800 -0.158 0.000 2.179 267 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 267 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 267 G C 0.192 175.020 174.900 -0.120 0.000 1.010 267 G CA 0.921 45.931 45.100 -0.151 0.000 0.736 267 G HN 1.628 nan 8.290 nan 0.000 0.513 268 S N -1.242 114.395 115.700 -0.105 0.000 2.681 268 S HA 0.703 5.173 4.470 -0.000 0.000 0.299 268 S C -0.829 173.731 174.600 -0.066 0.000 1.113 268 S CA -0.210 57.944 58.200 -0.076 0.000 1.013 268 S CB 2.795 65.961 63.200 -0.055 0.000 1.076 268 S HN 0.302 nan 8.310 nan 0.000 0.534 269 D N 0.458 120.825 120.400 -0.054 0.000 2.492 269 D HA 0.459 5.099 4.640 -0.000 0.000 0.248 269 D C -1.294 174.977 176.300 -0.047 0.000 1.101 269 D CA -0.514 53.453 54.000 -0.055 0.000 0.840 269 D CB 1.677 42.447 40.800 -0.051 0.000 1.209 269 D HN 0.384 nan 8.370 nan 0.000 0.524 270 V N 4.726 124.605 119.914 -0.058 0.000 2.334 270 V HA 0.257 4.377 4.120 -0.000 0.000 0.267 270 V C 0.075 176.126 176.094 -0.071 0.000 1.040 270 V CA -0.755 61.510 62.300 -0.059 0.000 0.866 270 V CB 1.298 33.089 31.823 -0.053 0.000 1.019 270 V HN 0.414 nan 8.190 nan 0.000 0.468 271 V N 6.844 126.726 119.914 -0.053 0.000 2.432 271 V HA 0.354 4.474 4.120 -0.000 0.000 0.271 271 V C 0.146 176.218 176.094 -0.037 0.000 1.046 271 V CA -0.250 62.023 62.300 -0.044 0.000 0.945 271 V CB 1.215 33.023 31.823 -0.026 0.000 0.992 271 V HN 0.607 nan 8.190 nan 0.000 0.471 272 I N 5.623 126.171 120.570 -0.037 0.000 2.697 272 I HA 0.357 4.527 4.170 -0.000 0.000 0.279 272 I C 0.175 176.287 176.117 -0.008 0.000 1.171 272 I CA -0.338 60.950 61.300 -0.018 0.000 1.135 272 I CB 0.729 38.722 38.000 -0.012 0.000 1.445 272 I HN 0.758 nan 8.210 nan 0.000 0.541 273 D N 1.579 121.989 120.400 0.016 0.000 2.556 273 D HA 0.145 4.785 4.640 -0.000 0.000 0.237 273 D C 1.160 177.531 176.300 0.119 0.000 1.296 273 D CA 0.030 54.056 54.000 0.043 0.000 0.807 273 D CB 0.622 41.442 40.800 0.034 0.000 1.084 273 D HN 0.543 nan 8.370 nan 0.000 0.510 274 G N 0.318 109.172 108.800 0.090 0.000 2.225 274 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.267 274 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.267 274 G C 1.216 176.183 174.900 0.111 0.000 1.024 274 G CA 0.658 45.818 45.100 0.100 0.000 0.784 274 G HN 1.447 nan 8.290 nan 0.000 0.507 275 G N -2.103 106.758 108.800 0.102 0.000 2.175 275 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 275 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 275 G C 0.922 175.888 174.900 0.111 0.000 0.982 275 G CA 1.141 46.290 45.100 0.082 0.000 0.641 275 G HN 1.332 nan 8.290 nan 0.000 0.527 276 Y N 1.998 122.329 120.300 0.051 0.000 2.165 276 Y HA 0.020 4.569 4.550 -0.000 0.000 0.286 276 Y C 2.017 177.944 175.900 0.045 0.000 1.155 276 Y CA 2.366 60.508 58.100 0.069 0.000 1.164 276 Y CB -0.063 38.458 38.460 0.102 0.000 0.978 276 Y HN 0.249 nan 8.280 nan 0.000 0.513 277 T N 0.878 115.582 114.554 0.251 0.000 2.738 277 T HA 0.213 4.563 4.350 -0.000 0.000 0.293 277 T C 0.552 175.292 174.700 0.066 0.000 0.913 277 T CA 0.322 62.511 62.100 0.148 0.000 1.103 277 T CB -0.019 68.906 68.868 0.096 0.000 0.880 277 T HN 0.564 nan 8.240 nan 0.000 0.526 278 C N 1.737 121.059 119.300 0.036 0.000 4.343 278 C HA 0.295 4.755 4.460 -0.000 0.000 0.364 278 C C -0.815 174.175 174.990 0.000 0.000 1.825 278 C CA -0.937 58.086 59.018 0.008 0.000 1.833 278 C CB -1.732 26.001 27.740 -0.012 0.000 3.065 278 C HN 0.693 nan 8.230 nan 0.000 0.632 279 P HA 0.000 nan 4.420 nan 0.000 0.216 279 P CA 0.000 63.101 63.100 0.002 0.000 0.800 279 P CB 0.000 31.705 31.700 0.009 0.000 0.726