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 3fk7_1_A DATA FIRST_RESID 4 DATA SEQUENCE LDKSKVINSA LELLNEVGIE GLTTRKLAQK LGVEQPTLYW HVKNKRALLD DATA SEQUENCE ALAVEILARH KDYSLPAAGE SWQSFLRNNA MSFRRALLRY RDGAKVHLGT DATA SEQUENCE RPDEKQYDTV ETQLRFMTEN GFSLRDGLYA ILAVIHFTLG AVLEQQEHTA DATA SEQUENCE ALTDXXXAPD ENLPPLLREA LQIMDSDDGE QAFLHGLESL IRGFEVQLTA DATA SEQUENCE LLQ 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.811 176.870 -0.098 0.000 1.165 4 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 4 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 5 D N -1.722 118.634 120.400 -0.073 0.000 2.687 5 D HA 0.455 5.093 4.640 -0.005 0.000 0.264 5 D C 0.446 176.742 176.300 -0.007 0.000 1.091 5 D CA -0.594 53.425 54.000 0.033 0.000 1.123 5 D CB 1.261 42.093 40.800 0.053 0.000 1.407 5 D HN 0.733 nan 8.370 nan 0.000 0.591 6 K N -0.314 120.124 120.400 0.063 0.000 2.032 6 K HA -0.183 4.134 4.320 -0.005 0.000 0.209 6 K C 1.897 178.502 176.600 0.008 0.000 1.048 6 K CA 1.946 58.264 56.287 0.052 0.000 0.927 6 K CB -0.266 32.268 32.500 0.058 0.000 0.712 6 K HN 0.461 nan 8.250 nan 0.000 0.441 7 S N 0.452 116.155 115.700 0.005 0.000 2.402 7 S HA -0.135 4.332 4.470 -0.005 0.000 0.229 7 S C 1.734 176.327 174.600 -0.012 0.000 1.021 7 S CA 1.072 59.271 58.200 -0.002 0.000 0.974 7 S CB -0.179 63.023 63.200 0.004 0.000 0.800 7 S HN 0.301 nan 8.310 nan 0.000 0.484 8 K N 0.835 121.221 120.400 -0.024 0.000 2.025 8 K HA 0.026 4.343 4.320 -0.005 0.000 0.207 8 K C 2.175 178.746 176.600 -0.049 0.000 1.049 8 K CA 1.417 57.683 56.287 -0.036 0.000 0.933 8 K CB -0.604 31.866 32.500 -0.049 0.000 0.714 8 K HN 0.257 nan 8.250 nan 0.000 0.438 9 V N 1.880 121.750 119.914 -0.073 0.000 2.295 9 V HA -0.255 3.862 4.120 -0.005 0.000 0.246 9 V C 2.266 178.333 176.094 -0.046 0.000 1.049 9 V CA 1.414 63.669 62.300 -0.075 0.000 1.024 9 V CB -0.388 31.378 31.823 -0.095 0.000 0.648 9 V HN 0.284 nan 8.190 nan 0.000 0.447 10 I N 0.472 121.021 120.570 -0.034 0.000 2.179 10 I HA -0.176 3.992 4.170 -0.005 0.000 0.242 10 I C 2.368 178.460 176.117 -0.041 0.000 1.088 10 I CA 1.478 62.755 61.300 -0.037 0.000 1.357 10 I CB -1.382 36.603 38.000 -0.026 0.000 1.051 10 I HN 0.422 nan 8.210 nan 0.000 0.409 11 N N 0.631 119.319 118.700 -0.020 0.000 2.120 11 N HA -0.146 4.591 4.740 -0.005 0.000 0.188 11 N C 1.912 177.421 175.510 -0.003 0.000 1.024 11 N CA 1.931 54.981 53.050 -0.000 0.000 0.852 11 N CB 0.007 38.503 38.487 0.015 0.000 1.003 11 N HN 0.408 nan 8.380 nan 0.000 0.424 12 S N 0.768 116.460 115.700 -0.014 0.000 2.414 12 S HA 0.104 4.571 4.470 -0.005 0.000 0.227 12 S C 2.227 176.815 174.600 -0.021 0.000 1.022 12 S CA 0.695 58.888 58.200 -0.012 0.000 0.958 12 S CB -0.233 62.956 63.200 -0.017 0.000 0.797 12 S HN 0.327 nan 8.310 nan 0.000 0.493 13 A N 2.394 125.192 122.820 -0.037 0.000 1.908 13 A HA 0.050 4.368 4.320 -0.005 0.000 0.218 13 A C 2.274 179.816 177.584 -0.070 0.000 1.181 13 A CA 1.482 53.489 52.037 -0.050 0.000 0.627 13 A CB -0.941 18.023 19.000 -0.059 0.000 0.818 13 A HN 0.512 nan 8.150 nan 0.000 0.445 14 L N -1.053 120.107 121.223 -0.106 0.000 2.093 14 L HA -0.185 4.152 4.340 -0.005 0.000 0.208 14 L C 2.670 179.535 176.870 -0.008 0.000 1.085 14 L CA 1.739 56.466 54.840 -0.188 0.000 0.755 14 L CB -0.458 41.408 42.059 -0.321 0.000 0.904 14 L HN 0.608 nan 8.230 nan 0.000 0.435 15 E N 0.456 120.675 120.200 0.032 0.000 2.077 15 E HA -0.270 4.077 4.350 -0.005 0.000 0.193 15 E C 2.205 178.827 176.600 0.037 0.000 0.989 15 E CA 1.117 57.553 56.400 0.061 0.000 0.800 15 E CB 0.006 29.731 29.700 0.042 0.000 0.746 15 E HN 0.277 nan 8.360 nan 0.000 0.452 16 L N 0.839 122.069 121.223 0.011 0.000 2.093 16 L HA -0.101 4.236 4.340 -0.005 0.000 0.208 16 L C 2.219 179.093 176.870 0.007 0.000 1.085 16 L CA 1.186 56.028 54.840 0.004 0.000 0.755 16 L CB -0.530 41.525 42.059 -0.007 0.000 0.904 16 L HN 0.265 nan 8.230 nan 0.000 0.435 17 L N 0.010 121.235 121.223 0.002 0.000 2.012 17 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 17 L C 2.214 179.109 176.870 0.040 0.000 1.073 17 L CA 1.805 56.650 54.840 0.008 0.000 0.748 17 L CB -0.970 41.078 42.059 -0.020 0.000 0.891 17 L HN 0.356 nan 8.230 nan 0.000 0.431 18 N N -0.145 118.601 118.700 0.076 0.000 2.166 18 N HA -0.174 4.563 4.740 -0.005 0.000 0.186 18 N C 1.741 177.270 175.510 0.032 0.000 1.019 18 N CA 1.509 54.602 53.050 0.070 0.000 0.856 18 N CB -0.132 38.413 38.487 0.096 0.000 0.993 18 N HN 0.549 nan 8.380 nan 0.000 0.426 19 E N -0.180 120.035 120.200 0.026 0.000 2.028 19 E HA -0.103 4.244 4.350 -0.005 0.000 0.191 19 E C 1.615 178.218 176.600 0.006 0.000 0.988 19 E CA 1.561 57.969 56.400 0.013 0.000 0.799 19 E CB 0.189 29.895 29.700 0.010 0.000 0.755 19 E HN 0.342 nan 8.360 nan 0.000 0.447 20 V N -3.789 116.128 119.914 0.006 0.000 3.502 20 V HA 0.462 4.579 4.120 -0.005 0.000 0.288 20 V C 0.625 176.719 176.094 0.000 0.000 1.461 20 V CA 0.137 62.437 62.300 0.001 0.000 1.029 20 V CB 0.060 31.882 31.823 -0.001 0.000 0.843 20 V HN 0.275 nan 8.190 nan 0.000 0.438 21 G N 0.641 109.443 108.800 0.004 0.000 2.829 21 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.628 21 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.628 21 G C 0.309 175.209 174.900 -0.000 0.000 1.412 21 G CA 0.096 45.198 45.100 0.003 0.000 0.864 21 G HN 0.633 nan 8.290 nan 0.000 0.544 22 I N 0.116 120.686 120.570 -0.000 0.000 2.226 22 I HA -0.103 4.064 4.170 -0.005 0.000 0.245 22 I C 2.538 178.653 176.117 -0.004 0.000 1.100 22 I CA 2.373 63.671 61.300 -0.003 0.000 1.374 22 I CB -0.187 37.813 38.000 -0.000 0.000 1.057 22 I HN 0.791 nan 8.210 nan 0.000 0.413 23 E N 0.290 120.488 120.200 -0.004 0.000 2.051 23 E HA -0.194 4.154 4.350 -0.005 0.000 0.192 23 E C 2.063 178.660 176.600 -0.005 0.000 0.991 23 E CA 1.234 57.632 56.400 -0.004 0.000 0.799 23 E CB -0.372 29.325 29.700 -0.004 0.000 0.748 23 E HN 0.671 nan 8.360 nan 0.000 0.449 24 G N 1.148 109.945 108.800 -0.005 0.000 2.471 24 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.219 24 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.219 24 G C 0.671 175.567 174.900 -0.006 0.000 1.125 24 G CA -0.143 44.954 45.100 -0.005 0.000 0.775 24 G HN 0.063 nan 8.290 nan 0.000 0.548 25 L N 2.887 124.105 121.223 -0.007 0.000 2.418 25 L HA 0.457 4.794 4.340 -0.005 0.000 0.274 25 L C 0.374 177.237 176.870 -0.011 0.000 1.135 25 L CA 0.234 55.068 54.840 -0.010 0.000 0.870 25 L CB 0.644 42.694 42.059 -0.014 0.000 1.154 25 L HN 0.135 nan 8.230 nan 0.000 0.462 26 T N -0.774 113.774 114.554 -0.011 0.000 2.900 26 T HA 0.341 4.689 4.350 -0.005 0.000 0.303 26 T C 0.975 175.669 174.700 -0.011 0.000 1.142 26 T CA -0.095 61.999 62.100 -0.010 0.000 1.007 26 T CB 1.296 70.159 68.868 -0.008 0.000 1.156 26 T HN 0.604 nan 8.240 nan 0.000 0.490 27 T N -0.206 114.343 114.554 -0.010 0.000 2.833 27 T HA -0.146 4.202 4.350 -0.005 0.000 0.269 27 T C 1.898 176.595 174.700 -0.005 0.000 1.054 27 T CA 1.035 63.130 62.100 -0.008 0.000 1.135 27 T CB -0.370 68.495 68.868 -0.005 0.000 0.869 27 T HN 0.641 nan 8.240 nan 0.000 0.466 28 R N 1.774 122.271 120.500 -0.005 0.000 2.105 28 R HA 0.026 4.363 4.340 -0.005 0.000 0.239 28 R C 2.249 178.545 176.300 -0.006 0.000 1.135 28 R CA 1.548 57.645 56.100 -0.006 0.000 0.967 28 R CB -0.386 29.910 30.300 -0.007 0.000 0.861 28 R HN 0.436 nan 8.270 nan 0.000 0.442 29 K N -0.500 119.896 120.400 -0.007 0.000 2.296 29 K HA -0.032 4.285 4.320 -0.005 0.000 0.200 29 K C 1.708 178.302 176.600 -0.009 0.000 1.048 29 K CA 0.767 57.050 56.287 -0.007 0.000 0.966 29 K CB -0.061 32.435 32.500 -0.007 0.000 0.754 29 K HN 0.112 nan 8.250 nan 0.000 0.466 30 L N 0.982 122.199 121.223 -0.011 0.000 2.095 30 L HA 0.033 4.370 4.340 -0.005 0.000 0.204 30 L C 2.144 179.006 176.870 -0.014 0.000 1.080 30 L CA 1.479 56.311 54.840 -0.015 0.000 0.759 30 L CB -0.667 41.381 42.059 -0.019 0.000 0.914 30 L HN 0.055 nan 8.230 nan 0.000 0.439 31 A N -0.796 122.019 122.820 -0.009 0.000 1.883 31 A HA -0.300 4.017 4.320 -0.005 0.000 0.217 31 A C 2.302 179.882 177.584 -0.005 0.000 1.186 31 A CA 2.009 54.042 52.037 -0.005 0.000 0.624 31 A CB -0.870 18.130 19.000 0.001 0.000 0.822 31 A HN 0.641 nan 8.150 nan 0.000 0.444 32 Q N -0.050 119.747 119.800 -0.005 0.000 2.045 32 Q HA -0.275 4.062 4.340 -0.005 0.000 0.206 32 Q C 2.211 178.208 176.000 -0.005 0.000 0.991 32 Q CA 2.414 58.214 55.803 -0.004 0.000 0.851 32 Q CB -0.282 28.454 28.738 -0.004 0.000 0.911 32 Q HN 0.723 nan 8.270 nan 0.000 0.418 33 K N 0.037 120.432 120.400 -0.007 0.000 2.103 33 K HA -0.120 4.197 4.320 -0.005 0.000 0.207 33 K C 2.180 178.774 176.600 -0.010 0.000 1.048 33 K CA 1.145 57.428 56.287 -0.008 0.000 0.930 33 K CB -0.121 32.374 32.500 -0.009 0.000 0.716 33 K HN 0.263 nan 8.250 nan 0.000 0.444 34 L N -0.075 121.139 121.223 -0.015 0.000 2.478 34 L HA 0.070 4.407 4.340 -0.005 0.000 0.223 34 L C 0.826 177.688 176.870 -0.013 0.000 1.140 34 L CA 0.479 55.307 54.840 -0.020 0.000 0.842 34 L CB -0.128 41.910 42.059 -0.034 0.000 0.953 34 L HN 0.539 nan 8.230 nan 0.000 0.452 35 G N 1.271 110.066 108.800 -0.007 0.000 2.333 35 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.296 35 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.296 35 G C -0.129 174.772 174.900 0.002 0.000 1.059 35 G CA 0.367 45.466 45.100 -0.002 0.000 1.050 35 G HN 0.329 nan 8.290 nan 0.000 0.508 36 V N -4.202 115.715 119.914 0.005 0.000 3.114 36 V HA 0.909 5.026 4.120 -0.005 0.000 0.308 36 V C 0.099 176.204 176.094 0.019 0.000 1.168 36 V CA -1.625 60.685 62.300 0.016 0.000 1.015 36 V CB 2.095 33.928 31.823 0.018 0.000 1.050 36 V HN 0.229 nan 8.190 nan 0.000 0.433 37 E N 1.158 121.376 120.200 0.030 0.000 2.369 37 E HA 0.259 4.606 4.350 -0.005 0.000 0.255 37 E C 0.875 177.490 176.600 0.024 0.000 1.172 37 E CA -0.297 56.118 56.400 0.024 0.000 0.932 37 E CB 0.992 30.710 29.700 0.030 0.000 1.040 37 E HN 0.798 nan 8.360 nan 0.000 0.454 38 Q N 0.392 120.194 119.800 0.005 0.000 2.050 38 Q HA -0.131 4.206 4.340 -0.005 0.000 0.202 38 Q C -0.762 175.230 176.000 -0.013 0.000 0.980 38 Q CA 1.557 57.356 55.803 -0.008 0.000 0.840 38 Q CB -0.777 27.940 28.738 -0.035 0.000 0.898 38 Q HN 0.408 nan 8.270 nan 0.000 0.424 39 P HA -0.051 nan 4.420 nan 0.000 0.222 39 P C 0.930 178.260 177.300 0.050 0.000 1.153 39 P CA 1.204 64.250 63.100 -0.090 0.000 0.798 39 P CB -0.019 31.660 31.700 -0.035 0.000 0.796 40 T N 1.307 115.950 114.554 0.148 0.000 2.635 40 T HA -0.180 4.167 4.350 -0.005 0.000 0.267 40 T C 1.793 176.653 174.700 0.267 0.000 1.040 40 T CA 1.453 63.698 62.100 0.241 0.000 1.156 40 T CB -0.994 67.969 68.868 0.158 0.000 0.863 40 T HN 0.037 nan 8.240 nan 0.000 0.430 41 L N 0.182 121.494 121.223 0.148 0.000 2.093 41 L HA 0.039 4.377 4.340 -0.005 0.000 0.208 41 L C 2.130 179.064 176.870 0.106 0.000 1.085 41 L CA 1.462 56.382 54.840 0.132 0.000 0.755 41 L CB -0.967 41.120 42.059 0.047 0.000 0.904 41 L HN 0.327 nan 8.230 nan 0.000 0.435 42 Y N -0.796 119.407 120.300 -0.161 0.000 2.139 42 Y HA -0.353 4.192 4.550 -0.007 0.000 0.282 42 Y C 1.903 177.594 175.900 -0.349 0.000 1.179 42 Y CA 2.396 60.276 58.100 -0.367 0.000 1.161 42 Y CB -0.579 37.471 38.460 -0.684 0.000 0.970 42 Y HN 0.293 nan 8.280 nan 0.000 0.511 43 W N -1.050 120.302 121.300 0.087 0.000 2.595 43 W HA -0.120 4.541 4.660 0.001 0.000 0.257 43 W C 2.354 178.735 176.519 -0.230 0.000 1.267 43 W CA 0.911 58.208 57.345 -0.079 0.000 1.300 43 W CB -0.179 29.264 29.460 -0.028 0.000 1.120 43 W HN 0.216 nan 8.180 nan 0.000 0.618 44 H N -0.738 118.381 119.070 0.082 0.000 2.344 44 H HA 0.100 4.653 4.556 -0.005 0.000 0.307 44 H C 0.331 175.622 175.328 -0.061 0.000 1.057 44 H CA 1.298 57.358 56.048 0.020 0.000 1.373 44 H CB -0.285 29.493 29.762 0.027 0.000 1.421 44 H HN -0.163 nan 8.280 nan 0.000 0.532 45 V N 1.431 121.353 119.914 0.014 0.000 2.443 45 V HA 0.233 4.350 4.120 -0.005 0.000 0.293 45 V C 0.605 176.558 176.094 -0.235 0.000 1.021 45 V CA -0.922 61.324 62.300 -0.090 0.000 0.848 45 V CB 2.341 34.139 31.823 -0.041 0.000 0.998 45 V HN 0.128 nan 8.190 nan 0.000 0.424 46 K N 3.133 123.319 120.400 -0.357 0.000 2.288 46 K HA 0.082 4.399 4.320 -0.005 0.000 0.201 46 K C 0.483 176.946 176.600 -0.227 0.000 1.048 46 K CA 1.161 57.078 56.287 -0.617 0.000 0.956 46 K CB 0.083 32.239 32.500 -0.574 0.000 0.746 46 K HN 0.993 nan 8.250 nan 0.000 0.461 47 N N -1.522 117.106 118.700 -0.121 0.000 3.373 47 N HA 0.020 4.758 4.740 -0.005 0.000 0.275 47 N C -0.037 175.450 175.510 -0.039 0.000 1.489 47 N CA -0.731 52.293 53.050 -0.044 0.000 0.872 47 N CB 1.004 39.477 38.487 -0.023 0.000 1.555 47 N HN -0.312 nan 8.380 nan 0.000 0.500 48 K N 0.197 120.583 120.400 -0.023 0.000 2.097 48 K HA -0.074 4.243 4.320 -0.005 0.000 0.205 48 K C 2.030 178.615 176.600 -0.024 0.000 1.050 48 K CA 1.237 57.511 56.287 -0.022 0.000 0.938 48 K CB -0.047 32.445 32.500 -0.014 0.000 0.718 48 K HN 0.391 nan 8.250 nan 0.000 0.442 49 R N 0.846 121.333 120.500 -0.023 0.000 2.081 49 R HA -0.056 4.281 4.340 -0.005 0.000 0.235 49 R C 1.896 178.178 176.300 -0.030 0.000 1.131 49 R CA 1.824 57.911 56.100 -0.022 0.000 0.960 49 R CB -0.712 29.578 30.300 -0.017 0.000 0.856 49 R HN 0.270 nan 8.270 nan 0.000 0.436 50 A N 0.415 123.211 122.820 -0.040 0.000 1.902 50 A HA -0.104 4.213 4.320 -0.005 0.000 0.217 50 A C 2.039 179.598 177.584 -0.042 0.000 1.181 50 A CA 1.455 53.464 52.037 -0.047 0.000 0.623 50 A CB -0.706 18.250 19.000 -0.072 0.000 0.818 50 A HN 0.376 nan 8.150 nan 0.000 0.443 51 L N -0.230 120.968 121.223 -0.041 0.000 2.046 51 L HA -0.077 4.260 4.340 -0.005 0.000 0.208 51 L C 2.235 179.084 176.870 -0.035 0.000 1.077 51 L CA 1.639 56.457 54.840 -0.036 0.000 0.747 51 L CB -0.534 41.505 42.059 -0.034 0.000 0.896 51 L HN 0.393 nan 8.230 nan 0.000 0.432 52 L N -0.692 120.512 121.223 -0.032 0.000 2.046 52 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 52 L C 2.268 179.118 176.870 -0.033 0.000 1.077 52 L CA 1.261 56.083 54.840 -0.030 0.000 0.747 52 L CB -0.854 41.191 42.059 -0.023 0.000 0.896 52 L HN 0.264 nan 8.230 nan 0.000 0.432 53 D N 0.376 120.755 120.400 -0.035 0.000 2.104 53 D HA -0.196 4.441 4.640 -0.005 0.000 0.194 53 D C 2.224 178.506 176.300 -0.030 0.000 0.994 53 D CA 1.629 55.606 54.000 -0.037 0.000 0.830 53 D CB -0.142 40.637 40.800 -0.034 0.000 0.959 53 D HN 0.324 nan 8.370 nan 0.000 0.452 54 A N 0.278 123.081 122.820 -0.028 0.000 1.933 54 A HA -0.130 4.187 4.320 -0.005 0.000 0.218 54 A C 2.093 179.663 177.584 -0.025 0.000 1.175 54 A CA 0.928 52.951 52.037 -0.023 0.000 0.628 54 A CB -0.536 18.451 19.000 -0.022 0.000 0.814 54 A HN 0.128 nan 8.150 nan 0.000 0.444 55 L N -0.429 120.772 121.223 -0.037 0.000 2.056 55 L HA -0.075 4.262 4.340 -0.005 0.000 0.207 55 L C 2.985 179.842 176.870 -0.021 0.000 1.078 55 L CA 1.800 56.606 54.840 -0.055 0.000 0.749 55 L CB -1.219 40.794 42.059 -0.077 0.000 0.901 55 L HN 0.395 nan 8.230 nan 0.000 0.433 56 A N -0.866 121.956 122.820 0.002 0.000 1.865 56 A HA -0.185 4.132 4.320 -0.005 0.000 0.217 56 A C 2.408 180.051 177.584 0.098 0.000 1.191 56 A CA 2.140 54.211 52.037 0.057 0.000 0.623 56 A CB -1.059 17.932 19.000 -0.015 0.000 0.826 56 A HN 0.201 nan 8.150 nan 0.000 0.444 57 V N 0.051 119.996 119.914 0.052 0.000 2.287 57 V HA -0.265 3.853 4.120 -0.005 0.000 0.248 57 V C 2.644 178.778 176.094 0.067 0.000 1.053 57 V CA 2.556 64.894 62.300 0.062 0.000 1.027 57 V CB -0.748 31.089 31.823 0.023 0.000 0.646 57 V HN 0.737 nan 8.190 nan 0.000 0.447 58 E N 0.266 120.490 120.200 0.039 0.000 2.106 58 E HA -0.165 4.182 4.350 -0.005 0.000 0.192 58 E C 1.945 178.592 176.600 0.078 0.000 0.984 58 E CA 1.385 57.804 56.400 0.033 0.000 0.806 58 E CB -0.349 29.348 29.700 -0.005 0.000 0.750 58 E HN 0.606 nan 8.360 nan 0.000 0.458 59 I N 0.127 120.759 120.570 0.103 0.000 2.226 59 I HA -0.279 3.888 4.170 -0.005 0.000 0.245 59 I C 2.160 178.436 176.117 0.266 0.000 1.100 59 I CA 0.952 62.386 61.300 0.225 0.000 1.374 59 I CB -0.215 37.885 38.000 0.166 0.000 1.057 59 I HN 0.171 nan 8.210 nan 0.000 0.413 60 L N 0.243 121.592 121.223 0.210 0.000 2.093 60 L HA -0.144 4.193 4.340 -0.005 0.000 0.208 60 L C 2.861 179.811 176.870 0.134 0.000 1.085 60 L CA 1.112 56.076 54.840 0.206 0.000 0.755 60 L CB -0.825 41.374 42.059 0.234 0.000 0.904 60 L HN 0.216 nan 8.230 nan 0.000 0.435 61 A N 0.390 123.264 122.820 0.091 0.000 1.908 61 A HA -0.206 4.111 4.320 -0.005 0.000 0.218 61 A C 2.422 179.996 177.584 -0.016 0.000 1.181 61 A CA 1.662 53.721 52.037 0.037 0.000 0.627 61 A CB -0.398 18.615 19.000 0.022 0.000 0.818 61 A HN 0.359 nan 8.150 nan 0.000 0.445 62 R N -2.371 118.090 120.500 -0.065 0.000 2.140 62 R HA 0.085 4.423 4.340 -0.005 0.000 0.213 62 R C 1.175 177.190 176.300 -0.475 0.000 1.059 62 R CA 1.138 57.046 56.100 -0.320 0.000 1.000 62 R CB -0.021 29.980 30.300 -0.498 0.000 0.910 62 R HN 0.659 nan 8.270 nan 0.000 0.455 63 H N -1.049 118.083 119.070 0.103 0.000 3.360 63 H HA 0.162 4.715 4.556 -0.004 0.000 0.262 63 H C -0.038 175.345 175.328 0.092 0.000 1.149 63 H CA -0.133 55.969 56.048 0.090 0.000 1.181 63 H CB 0.868 30.687 29.762 0.096 0.000 1.564 63 H HN -0.084 nan 8.280 nan 0.000 0.565 64 K N 3.219 123.733 120.400 0.190 0.000 2.150 64 K HA 0.001 4.318 4.320 -0.005 0.000 0.261 64 K C 0.102 176.793 176.600 0.151 0.000 1.127 64 K CA -0.238 56.160 56.287 0.186 0.000 0.989 64 K CB 0.341 32.972 32.500 0.219 0.000 1.475 64 K HN 0.143 nan 8.250 nan 0.000 0.391 65 D N 1.901 122.390 120.400 0.149 0.000 2.348 65 D HA -0.186 4.451 4.640 -0.005 0.000 0.216 65 D C -0.162 176.239 176.300 0.168 0.000 0.970 65 D CA 0.691 54.767 54.000 0.127 0.000 0.889 65 D CB -0.158 40.710 40.800 0.114 0.000 0.912 65 D HN 0.351 nan 8.370 nan 0.000 0.524 66 Y N -0.358 119.981 120.300 0.065 0.000 2.376 66 Y HA 0.515 5.062 4.550 -0.005 0.000 0.340 66 Y C 0.419 176.360 175.900 0.069 0.000 0.965 66 Y CA -0.674 57.463 58.100 0.061 0.000 1.078 66 Y CB 2.387 40.881 38.460 0.058 0.000 1.193 66 Y HN -0.182 nan 8.280 nan 0.000 0.452 67 S N 3.570 119.132 115.700 -0.231 0.000 3.084 67 S HA 0.334 4.801 4.470 -0.005 0.000 0.262 67 S C -0.655 173.853 174.600 -0.154 0.000 1.081 67 S CA -0.193 57.970 58.200 -0.061 0.000 0.855 67 S CB 0.414 63.611 63.200 -0.004 0.000 0.857 67 S HN 0.473 nan 8.310 nan 0.000 0.449 68 L N 3.641 124.621 121.223 -0.405 0.000 2.331 68 L HA 0.536 4.873 4.340 -0.005 0.000 0.275 68 L C -2.518 174.055 176.870 -0.495 0.000 1.022 68 L CA -2.288 52.346 54.840 -0.343 0.000 0.812 68 L CB 1.188 43.097 42.059 -0.251 0.000 1.257 68 L HN 0.065 nan 8.230 nan 0.000 0.435 69 P HA 0.212 nan 4.420 nan 0.000 0.278 69 P C -0.860 176.302 177.300 -0.230 0.000 1.238 69 P CA -0.446 62.461 63.100 -0.322 0.000 0.794 69 P CB 1.244 32.450 31.700 -0.825 0.000 0.955 70 A N 2.635 125.417 122.820 -0.063 0.000 2.425 70 A HA 0.459 4.776 4.320 -0.005 0.000 0.242 70 A C 0.659 178.236 177.584 -0.011 0.000 1.077 70 A CA -0.136 51.885 52.037 -0.026 0.000 0.781 70 A CB -0.523 18.499 19.000 0.038 0.000 1.020 70 A HN 0.663 nan 8.150 nan 0.000 0.494 71 A N 0.597 123.418 122.820 0.001 0.000 2.561 71 A HA 0.454 4.771 4.320 -0.005 0.000 0.251 71 A C 1.615 179.235 177.584 0.060 0.000 1.062 71 A CA 0.877 52.933 52.037 0.032 0.000 0.761 71 A CB -1.124 17.890 19.000 0.024 0.000 0.986 71 A HN 2.770 nan 8.150 nan 0.000 0.510 72 G N 1.474 110.331 108.800 0.095 0.000 2.148 72 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.254 72 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.254 72 G C 0.124 175.097 174.900 0.121 0.000 0.981 72 G CA 0.579 45.740 45.100 0.102 0.000 0.670 72 G HN 1.131 nan 8.290 nan 0.000 0.528 73 E N 1.111 121.401 120.200 0.150 0.000 2.331 73 E HA 0.539 4.886 4.350 -0.005 0.000 0.272 73 E C 1.169 177.937 176.600 0.280 0.000 1.036 73 E CA 0.074 56.580 56.400 0.177 0.000 0.864 73 E CB 0.513 30.314 29.700 0.169 0.000 1.035 73 E HN 0.514 nan 8.360 nan 0.000 0.408 74 S N 4.539 120.361 115.700 0.202 0.000 2.593 74 S HA -0.004 4.463 4.470 -0.005 0.000 0.269 74 S C 1.329 176.144 174.600 0.358 0.000 1.334 74 S CA -0.496 57.802 58.200 0.163 0.000 1.015 74 S CB 0.328 63.486 63.200 -0.070 0.000 0.912 74 S HN 0.834 nan 8.310 nan 0.000 0.541 75 W N 1.338 122.863 121.300 0.376 0.000 2.374 75 W HA -0.136 4.521 4.660 -0.005 0.000 0.288 75 W C 1.186 177.971 176.519 0.444 0.000 1.218 75 W CA 0.911 58.553 57.345 0.495 0.000 1.245 75 W CB -1.282 28.340 29.460 0.269 0.000 1.126 75 W HN 0.646 nan 8.180 nan 0.000 0.545 76 Q N 1.785 121.325 119.800 -0.433 0.000 2.002 76 Q HA -0.232 4.105 4.340 -0.005 0.000 0.204 76 Q C 2.701 178.686 176.000 -0.025 0.000 0.988 76 Q CA 3.270 58.847 55.803 -0.377 0.000 0.843 76 Q CB -1.087 27.285 28.738 -0.611 0.000 0.908 76 Q HN 0.269 nan 8.270 nan 0.000 0.420 77 S N -0.437 115.261 115.700 -0.005 0.000 2.370 77 S HA -0.197 4.270 4.470 -0.005 0.000 0.226 77 S C 1.703 176.366 174.600 0.105 0.000 1.033 77 S CA 1.224 59.445 58.200 0.035 0.000 1.011 77 S CB -0.442 62.790 63.200 0.054 0.000 0.852 77 S HN 0.461 nan 8.310 nan 0.000 0.457 78 F N 2.178 122.224 119.950 0.160 0.000 2.069 78 F HA -0.061 4.464 4.527 -0.004 0.000 0.298 78 F C 1.810 177.717 175.800 0.178 0.000 1.113 78 F CA 1.752 59.893 58.000 0.235 0.000 1.214 78 F CB -0.674 38.533 39.000 0.346 0.000 0.978 78 F HN 0.222 nan 8.300 nan 0.000 0.474 79 L N 0.083 121.233 121.223 -0.121 0.000 2.017 79 L HA -0.204 4.133 4.340 -0.005 0.000 0.208 79 L C 2.829 179.611 176.870 -0.148 0.000 1.073 79 L CA 1.758 56.464 54.840 -0.222 0.000 0.745 79 L CB -0.780 41.375 42.059 0.159 0.000 0.894 79 L HN 0.148 nan 8.230 nan 0.000 0.432 80 R N 0.194 120.646 120.500 -0.080 0.000 2.081 80 R HA -0.168 4.170 4.340 -0.005 0.000 0.235 80 R C 2.104 178.311 176.300 -0.155 0.000 1.131 80 R CA 1.637 57.684 56.100 -0.088 0.000 0.960 80 R CB -0.087 30.162 30.300 -0.084 0.000 0.856 80 R HN 0.376 nan 8.270 nan 0.000 0.436 81 N N 0.639 119.143 118.700 -0.327 0.000 2.270 81 N HA -0.107 4.630 4.740 -0.005 0.000 0.181 81 N C 1.324 176.522 175.510 -0.520 0.000 1.016 81 N CA 0.830 53.516 53.050 -0.606 0.000 0.870 81 N CB -0.367 37.322 38.487 -1.330 0.000 0.979 81 N HN 0.296 nan 8.380 nan 0.000 0.431 82 N N 1.038 119.519 118.700 -0.365 0.000 2.106 82 N HA -0.065 4.672 4.740 -0.005 0.000 0.188 82 N C 1.638 177.175 175.510 0.044 0.000 1.029 82 N CA 1.141 54.147 53.050 -0.072 0.000 0.848 82 N CB -0.104 38.249 38.487 -0.224 0.000 1.007 82 N HN 0.180 nan 8.380 nan 0.000 0.423 83 A N 1.692 124.542 122.820 0.051 0.000 1.865 83 A HA -0.153 4.164 4.320 -0.005 0.000 0.217 83 A C 2.364 180.141 177.584 0.321 0.000 1.191 83 A CA 1.532 53.725 52.037 0.260 0.000 0.623 83 A CB -0.682 18.493 19.000 0.292 0.000 0.826 83 A HN 0.214 nan 8.150 nan 0.000 0.444 84 M N -0.825 118.915 119.600 0.235 0.000 2.082 84 M HA -0.187 4.290 4.480 -0.005 0.000 0.258 84 M C 2.580 178.946 176.300 0.109 0.000 1.069 84 M CA 2.031 57.449 55.300 0.197 0.000 1.102 84 M CB -0.387 32.277 32.600 0.106 0.000 1.336 84 M HN 0.533 nan 8.290 nan 0.000 0.404 85 S N -0.101 115.661 115.700 0.102 0.000 2.368 85 S HA -0.149 4.319 4.470 -0.005 0.000 0.224 85 S C 1.722 176.425 174.600 0.171 0.000 1.029 85 S CA 1.064 59.343 58.200 0.132 0.000 0.988 85 S CB -0.359 62.950 63.200 0.182 0.000 0.838 85 S HN 0.448 nan 8.310 nan 0.000 0.462 86 F N 3.055 123.023 119.950 0.029 0.000 2.095 86 F HA -0.055 4.470 4.527 -0.004 0.000 0.298 86 F C 2.400 178.172 175.800 -0.047 0.000 1.104 86 F CA 2.103 60.100 58.000 -0.005 0.000 1.232 86 F CB -0.806 38.181 39.000 -0.020 0.000 0.987 86 F HN 0.184 nan 8.300 nan 0.000 0.475 87 R N 0.319 120.727 120.500 -0.152 0.000 2.091 87 R HA -0.171 4.166 4.340 -0.005 0.000 0.238 87 R C 2.467 178.610 176.300 -0.262 0.000 1.136 87 R CA 1.733 57.625 56.100 -0.346 0.000 0.959 87 R CB -0.302 29.754 30.300 -0.407 0.000 0.856 87 R HN 0.268 nan 8.270 nan 0.000 0.437 88 R N -0.021 120.401 120.500 -0.130 0.000 2.083 88 R HA -0.114 4.223 4.340 -0.005 0.000 0.237 88 R C 2.421 178.672 176.300 -0.081 0.000 1.137 88 R CA 1.525 57.573 56.100 -0.087 0.000 0.951 88 R CB -0.474 29.819 30.300 -0.013 0.000 0.851 88 R HN 0.311 nan 8.270 nan 0.000 0.434 89 A N 1.333 124.136 122.820 -0.028 0.000 1.908 89 A HA -0.149 4.168 4.320 -0.005 0.000 0.218 89 A C 2.209 179.757 177.584 -0.060 0.000 1.181 89 A CA 1.280 53.335 52.037 0.030 0.000 0.627 89 A CB -0.579 18.498 19.000 0.128 0.000 0.818 89 A HN 0.193 nan 8.150 nan 0.000 0.445 90 L N -0.833 120.264 121.223 -0.210 0.000 2.093 90 L HA -0.105 4.232 4.340 -0.005 0.000 0.208 90 L C 2.227 178.996 176.870 -0.170 0.000 1.085 90 L CA 0.774 55.471 54.840 -0.239 0.000 0.755 90 L CB -0.445 41.342 42.059 -0.455 0.000 0.904 90 L HN 0.354 nan 8.230 nan 0.000 0.435 91 L N -0.564 120.545 121.223 -0.190 0.000 2.551 91 L HA -0.122 4.215 4.340 -0.005 0.000 0.228 91 L C 2.555 179.321 176.870 -0.175 0.000 1.153 91 L CA 0.179 54.918 54.840 -0.169 0.000 0.851 91 L CB -0.329 41.626 42.059 -0.174 0.000 0.959 91 L HN 0.195 nan 8.230 nan 0.000 0.451 92 R N -0.327 120.052 120.500 -0.203 0.000 2.073 92 R HA -0.039 4.298 4.340 -0.005 0.000 0.229 92 R C -0.183 175.800 176.300 -0.527 0.000 1.120 92 R CA 1.220 57.081 56.100 -0.399 0.000 0.967 92 R CB 0.008 29.976 30.300 -0.554 0.000 0.862 92 R HN 0.107 nan 8.270 nan 0.000 0.436 93 Y N -0.520 119.689 120.300 -0.152 0.000 2.549 93 Y HA 0.426 4.973 4.550 -0.005 0.000 0.339 93 Y C -0.022 175.830 175.900 -0.081 0.000 1.053 93 Y CA -1.292 56.746 58.100 -0.104 0.000 1.105 93 Y CB 1.039 39.450 38.460 -0.081 0.000 1.258 93 Y HN -0.148 nan 8.280 nan 0.000 0.478 94 R N 1.984 122.551 120.500 0.113 0.000 2.522 94 R HA -0.012 4.325 4.340 -0.005 0.000 0.284 94 R C -0.503 175.821 176.300 0.039 0.000 1.032 94 R CA 0.491 56.616 56.100 0.041 0.000 1.049 94 R CB -0.021 30.299 30.300 0.034 0.000 0.956 94 R HN 0.862 nan 8.270 nan 0.000 0.422 95 D N 2.433 122.838 120.400 0.008 0.000 2.811 95 D HA -0.184 4.453 4.640 -0.005 0.000 0.231 95 D C 0.925 177.232 176.300 0.011 0.000 1.157 95 D CA 1.184 55.185 54.000 0.003 0.000 0.716 95 D CB -1.122 39.682 40.800 0.005 0.000 1.077 95 D HN 0.910 nan 8.370 nan 0.000 0.428 96 G N 0.495 109.304 108.800 0.014 0.000 2.422 96 G HA2 -0.089 3.868 3.960 -0.005 0.000 0.218 96 G HA3 -0.089 3.868 3.960 -0.005 0.000 0.218 96 G C 1.744 176.646 174.900 0.003 0.000 1.146 96 G CA 1.483 46.597 45.100 0.024 0.000 0.769 96 G HN 0.553 nan 8.290 nan 0.000 0.547 97 A N 0.688 123.482 122.820 -0.044 0.000 1.930 97 A HA 0.039 4.356 4.320 -0.005 0.000 0.217 97 A C 2.301 179.910 177.584 0.040 0.000 1.175 97 A CA 1.797 53.808 52.037 -0.043 0.000 0.627 97 A CB -0.277 18.664 19.000 -0.098 0.000 0.815 97 A HN 0.373 nan 8.150 nan 0.000 0.443 98 K N -0.379 120.036 120.400 0.025 0.000 2.097 98 K HA -0.044 4.273 4.320 -0.005 0.000 0.205 98 K C 1.815 178.445 176.600 0.049 0.000 1.050 98 K CA 1.274 57.582 56.287 0.035 0.000 0.938 98 K CB -0.324 32.185 32.500 0.016 0.000 0.718 98 K HN 0.312 nan 8.250 nan 0.000 0.442 99 V N 0.704 120.647 119.914 0.048 0.000 2.407 99 V HA -0.256 3.861 4.120 -0.005 0.000 0.248 99 V C 2.128 178.263 176.094 0.069 0.000 1.055 99 V CA 1.971 64.297 62.300 0.042 0.000 1.049 99 V CB -0.597 31.242 31.823 0.028 0.000 0.662 99 V HN 0.365 nan 8.190 nan 0.000 0.455 100 H N -0.644 118.454 119.070 0.046 0.000 2.428 100 H HA 0.097 4.650 4.556 -0.005 0.000 0.296 100 H C 0.975 176.366 175.328 0.105 0.000 1.062 100 H CA 0.378 56.485 56.048 0.098 0.000 1.350 100 H CB -0.082 29.773 29.762 0.155 0.000 1.403 100 H HN 0.303 nan 8.280 nan 0.000 0.533 101 L N 0.150 121.473 121.223 0.167 0.000 2.514 101 L HA -0.004 4.334 4.340 -0.005 0.000 0.280 101 L C 1.714 178.616 176.870 0.053 0.000 1.223 101 L CA 0.823 55.747 54.840 0.139 0.000 0.864 101 L CB 0.400 42.516 42.059 0.094 0.000 1.118 101 L HN 0.725 nan 8.230 nan 0.000 0.494 102 G N 1.059 109.899 108.800 0.067 0.000 2.284 102 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.247 102 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.247 102 G C 0.431 175.335 174.900 0.007 0.000 1.012 102 G CA 0.336 45.457 45.100 0.035 0.000 0.618 102 G HN 0.779 nan 8.290 nan 0.000 0.521 103 T N -0.423 114.095 114.554 -0.060 0.000 2.748 103 T HA 0.624 4.972 4.350 -0.005 0.000 0.304 103 T C 0.479 175.160 174.700 -0.030 0.000 1.041 103 T CA 0.098 62.142 62.100 -0.093 0.000 1.033 103 T CB 1.645 70.367 68.868 -0.243 0.000 0.995 103 T HN 0.453 nan 8.240 nan 0.000 0.536 104 R N 0.765 121.264 120.500 -0.002 0.000 2.919 104 R HA 0.529 4.866 4.340 -0.005 0.000 0.260 104 R C -2.681 173.662 176.300 0.072 0.000 1.067 104 R CA -2.255 53.875 56.100 0.049 0.000 1.003 104 R CB 0.467 30.807 30.300 0.067 0.000 1.192 104 R HN 0.540 nan 8.270 nan 0.000 0.488 105 P HA 0.036 nan 4.420 nan 0.000 0.266 105 P C -0.612 176.826 177.300 0.229 0.000 1.195 105 P CA 0.052 63.260 63.100 0.181 0.000 0.768 105 P CB 0.411 32.240 31.700 0.216 0.000 0.838 106 D N 0.485 120.946 120.400 0.102 0.000 2.312 106 D HA 0.030 4.668 4.640 -0.005 0.000 0.248 106 D C 1.076 177.157 176.300 -0.366 0.000 1.086 106 D CA -0.275 53.689 54.000 -0.060 0.000 0.948 106 D CB 0.792 41.558 40.800 -0.056 0.000 1.162 106 D HN 0.316 nan 8.370 nan 0.000 0.446 107 E N 0.560 120.333 120.200 -0.712 0.000 2.160 107 E HA -0.193 4.154 4.350 -0.005 0.000 0.195 107 E C 1.332 177.583 176.600 -0.581 0.000 0.991 107 E CA 0.836 56.495 56.400 -1.234 0.000 0.810 107 E CB 0.138 29.428 29.700 -0.682 0.000 0.742 107 E HN 0.352 nan 8.360 nan 0.000 0.466 108 K N 0.515 120.745 120.400 -0.282 0.000 2.365 108 K HA -0.098 4.220 4.320 -0.005 0.000 0.199 108 K C 1.663 178.237 176.600 -0.044 0.000 1.045 108 K CA 0.842 57.056 56.287 -0.121 0.000 0.962 108 K CB 0.020 32.475 32.500 -0.075 0.000 0.759 108 K HN 0.316 nan 8.250 nan 0.000 0.469 109 Q N -0.918 118.874 119.800 -0.014 0.000 2.356 109 Q HA 0.057 4.394 4.340 -0.005 0.000 0.205 109 Q C 1.126 177.248 176.000 0.204 0.000 0.901 109 Q CA -0.026 55.832 55.803 0.092 0.000 0.938 109 Q CB 0.162 28.967 28.738 0.111 0.000 1.081 109 Q HN 0.183 nan 8.270 nan 0.000 0.517 110 Y N 1.450 121.756 120.300 0.010 0.000 2.165 110 Y HA -0.241 4.306 4.550 -0.005 0.000 0.286 110 Y C 1.930 177.831 175.900 0.003 0.000 1.155 110 Y CA 1.208 59.311 58.100 0.006 0.000 1.164 110 Y CB -0.538 37.924 38.460 0.004 0.000 0.978 110 Y HN 0.199 nan 8.280 nan 0.000 0.513 111 D N -1.035 119.467 120.400 0.170 0.000 2.117 111 D HA -0.132 4.505 4.640 -0.005 0.000 0.197 111 D C 2.042 178.374 176.300 0.053 0.000 0.987 111 D CA 1.872 55.922 54.000 0.085 0.000 0.829 111 D CB 0.023 40.856 40.800 0.055 0.000 0.961 111 D HN 0.199 nan 8.370 nan 0.000 0.460 112 T N -0.711 113.876 114.554 0.056 0.000 2.708 112 T HA -0.121 4.227 4.350 -0.005 0.000 0.266 112 T C 2.086 176.813 174.700 0.046 0.000 1.037 112 T CA 1.080 63.203 62.100 0.038 0.000 1.146 112 T CB -0.417 68.477 68.868 0.043 0.000 0.865 112 T HN -0.030 nan 8.240 nan 0.000 0.435 113 V N 1.389 121.343 119.914 0.066 0.000 2.287 113 V HA -0.187 3.931 4.120 -0.005 0.000 0.248 113 V C 2.595 178.700 176.094 0.018 0.000 1.053 113 V CA 2.093 64.423 62.300 0.050 0.000 1.027 113 V CB -0.604 31.246 31.823 0.046 0.000 0.646 113 V HN 0.448 nan 8.190 nan 0.000 0.447 114 E N 0.409 120.612 120.200 0.007 0.000 2.077 114 E HA -0.198 4.150 4.350 -0.005 0.000 0.193 114 E C 2.158 178.754 176.600 -0.007 0.000 0.989 114 E CA 2.127 58.519 56.400 -0.014 0.000 0.800 114 E CB -0.483 29.210 29.700 -0.013 0.000 0.746 114 E HN 0.629 nan 8.360 nan 0.000 0.452 115 T N 0.569 115.122 114.554 -0.002 0.000 2.720 115 T HA -0.194 4.153 4.350 -0.005 0.000 0.268 115 T C 1.804 176.490 174.700 -0.023 0.000 1.037 115 T CA 1.579 63.670 62.100 -0.015 0.000 1.144 115 T CB -0.269 68.578 68.868 -0.034 0.000 0.864 115 T HN 0.280 nan 8.240 nan 0.000 0.444 116 Q N 0.329 120.122 119.800 -0.012 0.000 2.050 116 Q HA 0.016 4.353 4.340 -0.005 0.000 0.202 116 Q C 2.443 178.461 176.000 0.031 0.000 0.980 116 Q CA 1.126 56.932 55.803 0.005 0.000 0.840 116 Q CB -0.387 28.456 28.738 0.176 0.000 0.898 116 Q HN 0.474 nan 8.270 nan 0.000 0.424 117 L N 0.084 121.315 121.223 0.014 0.000 2.017 117 L HA -0.197 4.140 4.340 -0.005 0.000 0.208 117 L C 2.667 179.516 176.870 -0.036 0.000 1.073 117 L CA 1.243 56.068 54.840 -0.026 0.000 0.745 117 L CB -0.435 41.597 42.059 -0.045 0.000 0.894 117 L HN 0.188 nan 8.230 nan 0.000 0.432 118 R N -0.065 120.425 120.500 -0.016 0.000 2.081 118 R HA -0.240 4.097 4.340 -0.005 0.000 0.235 118 R C 2.419 178.717 176.300 -0.003 0.000 1.131 118 R CA 1.774 57.866 56.100 -0.014 0.000 0.960 118 R CB -0.418 29.881 30.300 -0.003 0.000 0.856 118 R HN 0.227 nan 8.270 nan 0.000 0.436 119 F N 1.061 120.924 119.950 -0.146 0.000 2.095 119 F HA -0.264 4.260 4.527 -0.005 0.000 0.298 119 F C 2.023 177.745 175.800 -0.130 0.000 1.104 119 F CA 1.625 59.520 58.000 -0.174 0.000 1.232 119 F CB -0.147 38.649 39.000 -0.339 0.000 0.987 119 F HN 0.005 nan 8.300 nan 0.000 0.475 120 M N 0.511 119.981 119.600 -0.217 0.000 2.080 120 M HA -0.186 4.291 4.480 -0.005 0.000 0.260 120 M C 2.441 178.653 176.300 -0.147 0.000 1.068 120 M CA 2.309 57.433 55.300 -0.295 0.000 1.109 120 M CB -2.101 30.301 32.600 -0.329 0.000 1.342 120 M HN 0.409 nan 8.290 nan 0.000 0.405 121 T N -1.839 112.650 114.554 -0.108 0.000 2.833 121 T HA -0.142 4.205 4.350 -0.005 0.000 0.269 121 T C 1.561 176.207 174.700 -0.091 0.000 1.054 121 T CA 1.447 63.505 62.100 -0.070 0.000 1.135 121 T CB -0.467 68.363 68.868 -0.064 0.000 0.869 121 T HN 0.481 nan 8.240 nan 0.000 0.466 122 E N 1.187 121.309 120.200 -0.129 0.000 2.347 122 E HA 0.015 4.362 4.350 -0.005 0.000 0.196 122 E C 1.431 177.936 176.600 -0.157 0.000 1.008 122 E CA 0.457 56.780 56.400 -0.129 0.000 0.852 122 E CB -0.051 29.586 29.700 -0.104 0.000 0.783 122 E HN 0.582 nan 8.360 nan 0.000 0.505 123 N N -0.277 118.301 118.700 -0.204 0.000 2.279 123 N HA 0.040 4.777 4.740 -0.005 0.000 0.226 123 N C 0.520 175.932 175.510 -0.163 0.000 1.126 123 N CA 0.576 53.547 53.050 -0.132 0.000 0.846 123 N CB 1.467 39.892 38.487 -0.104 0.000 1.050 123 N HN 0.212 nan 8.380 nan 0.000 0.502 124 G N 0.774 109.479 108.800 -0.158 0.000 2.175 124 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.244 124 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.244 124 G C -0.067 174.624 174.900 -0.349 0.000 0.982 124 G CA -0.414 44.547 45.100 -0.232 0.000 0.641 124 G HN 0.241 nan 8.290 nan 0.000 0.527 125 F N 2.567 122.340 119.950 -0.294 0.000 2.429 125 F HA 0.512 5.037 4.527 -0.004 0.000 0.348 125 F C 1.543 177.214 175.800 -0.216 0.000 1.109 125 F CA 0.171 57.998 58.000 -0.289 0.000 1.232 125 F CB 1.086 39.870 39.000 -0.360 0.000 1.157 125 F HN 0.274 nan 8.300 nan 0.000 0.564 126 S N 4.270 119.957 115.700 -0.022 0.000 2.579 126 S HA 0.046 4.514 4.470 -0.005 0.000 0.275 126 S C 1.223 175.781 174.600 -0.069 0.000 1.345 126 S CA -0.939 57.226 58.200 -0.059 0.000 1.031 126 S CB 0.803 63.954 63.200 -0.081 0.000 0.892 126 S HN 0.780 nan 8.310 nan 0.000 0.529 127 L N 1.552 122.716 121.223 -0.097 0.000 2.021 127 L HA -0.187 4.150 4.340 -0.005 0.000 0.215 127 L C 2.639 179.386 176.870 -0.205 0.000 1.074 127 L CA 2.398 57.160 54.840 -0.129 0.000 0.760 127 L CB -1.123 40.868 42.059 -0.113 0.000 0.889 127 L HN 1.039 nan 8.230 nan 0.000 0.433 128 R N -0.348 119.998 120.500 -0.257 0.000 2.080 128 R HA -0.208 4.129 4.340 -0.005 0.000 0.236 128 R C 1.897 177.824 176.300 -0.621 0.000 1.137 128 R CA 2.259 58.064 56.100 -0.492 0.000 0.943 128 R CB -0.182 29.859 30.300 -0.432 0.000 0.846 128 R HN 0.413 nan 8.270 nan 0.000 0.431 129 D N -0.892 119.325 120.400 -0.305 0.000 2.149 129 D HA -0.049 4.588 4.640 -0.005 0.000 0.201 129 D C 1.690 177.896 176.300 -0.157 0.000 0.972 129 D CA 1.374 55.302 54.000 -0.119 0.000 0.835 129 D CB -0.462 40.369 40.800 0.052 0.000 0.966 129 D HN 0.501 nan 8.370 nan 0.000 0.476 130 G N 1.006 109.675 108.800 -0.218 0.000 2.421 130 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.216 130 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.216 130 G C 1.598 176.283 174.900 -0.357 0.000 1.171 130 G CA 0.708 45.514 45.100 -0.490 0.000 0.775 130 G HN 0.262 nan 8.290 nan 0.000 0.543 131 L N -0.377 120.693 121.223 -0.256 0.000 1.989 131 L HA -0.096 4.241 4.340 -0.005 0.000 0.211 131 L C 2.589 179.420 176.870 -0.064 0.000 1.071 131 L CA 1.699 56.439 54.840 -0.167 0.000 0.749 131 L CB -0.774 41.177 42.059 -0.179 0.000 0.890 131 L HN 0.262 nan 8.230 nan 0.000 0.431 132 Y N 0.090 120.305 120.300 -0.143 0.000 2.274 132 Y HA -0.080 4.467 4.550 -0.005 0.000 0.290 132 Y C 2.619 178.411 175.900 -0.180 0.000 1.145 132 Y CA 0.571 58.609 58.100 -0.104 0.000 1.203 132 Y CB -1.582 36.854 38.460 -0.039 0.000 0.984 132 Y HN 0.348 nan 8.280 nan 0.000 0.533 133 A N 0.285 122.943 122.820 -0.270 0.000 1.877 133 A HA -0.160 4.157 4.320 -0.005 0.000 0.216 133 A C 2.376 179.751 177.584 -0.349 0.000 1.186 133 A CA 1.743 53.310 52.037 -0.783 0.000 0.620 133 A CB -1.059 17.083 19.000 -1.431 0.000 0.822 133 A HN 0.396 nan 8.150 nan 0.000 0.443 134 I N -0.226 120.191 120.570 -0.256 0.000 2.179 134 I HA -0.261 3.906 4.170 -0.005 0.000 0.242 134 I C 2.393 178.436 176.117 -0.124 0.000 1.088 134 I CA 1.133 62.349 61.300 -0.142 0.000 1.357 134 I CB -0.341 37.598 38.000 -0.102 0.000 1.051 134 I HN 0.297 nan 8.210 nan 0.000 0.409 135 L N 0.437 121.580 121.223 -0.134 0.000 2.042 135 L HA -0.234 4.103 4.340 -0.005 0.000 0.210 135 L C 2.870 179.565 176.870 -0.292 0.000 1.076 135 L CA 1.396 56.064 54.840 -0.287 0.000 0.749 135 L CB -0.834 41.110 42.059 -0.192 0.000 0.893 135 L HN 0.270 nan 8.230 nan 0.000 0.432 136 A N -0.212 122.607 122.820 -0.002 0.000 1.877 136 A HA -0.157 4.161 4.320 -0.005 0.000 0.216 136 A C 2.338 180.068 177.584 0.243 0.000 1.186 136 A CA 1.849 53.996 52.037 0.182 0.000 0.620 136 A CB -0.857 18.342 19.000 0.332 0.000 0.822 136 A HN 0.191 nan 8.150 nan 0.000 0.443 137 V N 0.136 120.189 119.914 0.231 0.000 2.343 137 V HA -0.276 3.842 4.120 -0.005 0.000 0.247 137 V C 2.422 178.671 176.094 0.258 0.000 1.051 137 V CA 2.063 64.525 62.300 0.271 0.000 1.036 137 V CB -0.683 31.261 31.823 0.201 0.000 0.654 137 V HN 0.568 nan 8.190 nan 0.000 0.451 138 I N -0.667 119.943 120.570 0.066 0.000 2.179 138 I HA -0.280 3.887 4.170 -0.005 0.000 0.242 138 I C 2.419 178.700 176.117 0.273 0.000 1.088 138 I CA 1.905 63.227 61.300 0.036 0.000 1.357 138 I CB -0.514 37.355 38.000 -0.219 0.000 1.051 138 I HN 0.403 nan 8.210 nan 0.000 0.409 139 H N -0.712 118.486 119.070 0.212 0.000 2.326 139 H HA -0.207 4.346 4.556 -0.004 0.000 0.301 139 H C 2.097 177.559 175.328 0.224 0.000 1.081 139 H CA 1.533 57.702 56.048 0.201 0.000 1.334 139 H CB -0.081 29.784 29.762 0.170 0.000 1.385 139 H HN 0.276 nan 8.280 nan 0.000 0.504 140 F N 1.692 121.813 119.950 0.285 0.000 2.126 140 F HA -0.223 4.302 4.527 -0.003 0.000 0.299 140 F C 2.180 178.141 175.800 0.268 0.000 1.096 140 F CA 1.593 59.731 58.000 0.230 0.000 1.255 140 F CB -0.590 38.524 39.000 0.189 0.000 0.997 140 F HN -0.064 nan 8.300 nan 0.000 0.479 141 T N 1.685 116.315 114.554 0.126 0.000 2.737 141 T HA -0.153 4.194 4.350 -0.005 0.000 0.265 141 T C 2.175 176.823 174.700 -0.088 0.000 1.038 141 T CA 1.715 63.847 62.100 0.053 0.000 1.144 141 T CB -0.591 68.505 68.868 0.379 0.000 0.866 141 T HN 0.247 nan 8.240 nan 0.000 0.434 142 L N 0.705 121.974 121.223 0.077 0.000 1.990 142 L HA -0.124 4.214 4.340 -0.005 0.000 0.213 142 L C 2.998 179.839 176.870 -0.050 0.000 1.072 142 L CA 1.667 56.518 54.840 0.018 0.000 0.755 142 L CB -1.026 41.129 42.059 0.161 0.000 0.889 142 L HN 0.382 nan 8.230 nan 0.000 0.432 143 G N -0.969 107.813 108.800 -0.030 0.000 2.418 143 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.217 143 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.217 143 G C 1.738 176.568 174.900 -0.116 0.000 1.158 143 G CA 0.825 45.898 45.100 -0.046 0.000 0.771 143 G HN 0.496 nan 8.290 nan 0.000 0.545 144 A N 0.124 122.795 122.820 -0.247 0.000 1.877 144 A HA 0.048 4.366 4.320 -0.005 0.000 0.216 144 A C 2.629 180.086 177.584 -0.212 0.000 1.186 144 A CA 1.962 53.848 52.037 -0.252 0.000 0.620 144 A CB -0.741 18.027 19.000 -0.386 0.000 0.822 144 A HN 0.264 nan 8.150 nan 0.000 0.443 145 V N -0.006 119.750 119.914 -0.263 0.000 2.295 145 V HA -0.257 3.860 4.120 -0.005 0.000 0.246 145 V C 2.590 178.597 176.094 -0.146 0.000 1.049 145 V CA 2.001 64.156 62.300 -0.243 0.000 1.024 145 V CB -0.803 30.840 31.823 -0.299 0.000 0.648 145 V HN 0.560 nan 8.190 nan 0.000 0.447 146 L N -0.467 120.689 121.223 -0.110 0.000 2.042 146 L HA -0.164 4.173 4.340 -0.005 0.000 0.210 146 L C 2.741 179.588 176.870 -0.038 0.000 1.076 146 L CA 1.435 56.239 54.840 -0.061 0.000 0.749 146 L CB -0.598 41.440 42.059 -0.035 0.000 0.893 146 L HN 0.314 nan 8.230 nan 0.000 0.432 147 E N -0.272 119.904 120.200 -0.040 0.000 2.153 147 E HA -0.266 4.081 4.350 -0.005 0.000 0.194 147 E C 2.010 178.610 176.600 0.001 0.000 0.988 147 E CA 1.120 57.512 56.400 -0.012 0.000 0.811 147 E CB -0.010 29.677 29.700 -0.020 0.000 0.746 147 E HN 0.568 nan 8.360 nan 0.000 0.466 148 Q N 0.601 120.379 119.800 -0.036 0.000 2.020 148 Q HA -0.138 4.199 4.340 -0.005 0.000 0.198 148 Q C 2.035 178.028 176.000 -0.011 0.000 0.974 148 Q CA 1.137 56.923 55.803 -0.028 0.000 0.829 148 Q CB 0.028 28.717 28.738 -0.082 0.000 0.894 148 Q HN 0.220 nan 8.270 nan 0.000 0.433 149 Q N -0.411 119.365 119.800 -0.040 0.000 2.291 149 Q HA -0.191 4.146 4.340 -0.005 0.000 0.206 149 Q C 1.399 177.390 176.000 -0.016 0.000 0.976 149 Q CA 1.333 57.114 55.803 -0.037 0.000 0.875 149 Q CB 0.212 28.918 28.738 -0.054 0.000 0.927 149 Q HN 0.308 nan 8.270 nan 0.000 0.450 150 E N -0.763 119.440 120.200 0.005 0.000 2.290 150 E HA -0.088 4.260 4.350 -0.005 0.000 0.197 150 E C 1.662 178.278 176.600 0.027 0.000 0.948 150 E CA 0.417 56.823 56.400 0.010 0.000 0.895 150 E CB 0.030 29.738 29.700 0.013 0.000 0.865 150 E HN 0.338 nan 8.360 nan 0.000 0.486 151 H N 0.010 119.065 119.070 -0.025 0.000 2.357 151 H HA -0.080 4.474 4.556 -0.004 0.000 0.301 151 H C 1.758 177.074 175.328 -0.020 0.000 1.082 151 H CA 2.181 58.217 56.048 -0.020 0.000 1.342 151 H CB 0.040 29.791 29.762 -0.018 0.000 1.389 151 H HN 0.341 nan 8.280 nan 0.000 0.511 152 T N -1.149 113.394 114.554 -0.019 0.000 2.746 152 T HA -0.036 4.311 4.350 -0.005 0.000 0.267 152 T C 2.298 176.936 174.700 -0.103 0.000 1.039 152 T CA 1.405 63.464 62.100 -0.069 0.000 1.142 152 T CB -0.794 68.074 68.868 -0.000 0.000 0.866 152 T HN 0.375 nan 8.240 nan 0.000 0.444 153 A N 2.221 124.998 122.820 -0.071 0.000 1.917 153 A HA 0.244 4.561 4.320 -0.005 0.000 0.219 153 A C 2.434 179.968 177.584 -0.083 0.000 1.182 153 A CA 1.824 53.823 52.037 -0.063 0.000 0.633 153 A CB -1.223 17.752 19.000 -0.042 0.000 0.819 153 A HN 0.971 nan 8.150 nan 0.000 0.448 154 A N -1.174 121.573 122.820 -0.120 0.000 2.640 154 A HA 0.566 4.883 4.320 -0.005 0.000 0.282 154 A C 1.441 178.927 177.584 -0.164 0.000 1.357 154 A CA -0.250 51.715 52.037 -0.120 0.000 0.946 154 A CB -0.467 18.473 19.000 -0.100 0.000 1.065 154 A HN 0.445 nan 8.150 nan 0.000 0.541 155 L N -0.455 120.667 121.223 -0.169 0.000 2.044 155 L HA -0.070 4.268 4.340 -0.005 0.000 0.205 155 L C 2.268 179.080 176.870 -0.097 0.000 1.075 155 L CA 1.789 56.530 54.840 -0.166 0.000 0.747 155 L CB -0.078 41.902 42.059 -0.131 0.000 0.903 155 L HN 0.607 nan 8.230 nan 0.000 0.435 156 T N -3.552 110.960 114.554 -0.071 0.000 3.256 156 T HA 0.281 4.628 4.350 -0.005 0.000 0.237 156 T C -0.371 174.304 174.700 -0.042 0.000 0.908 156 T CA -0.561 61.510 62.100 -0.048 0.000 0.966 156 T CB -0.045 68.801 68.868 -0.037 0.000 1.134 156 T HN 0.021 nan 8.240 nan 0.000 0.573 162 P HA 0.296 nan 4.420 nan 0.000 0.271 162 P C -0.710 176.595 177.300 0.008 0.000 1.233 162 P CA 0.078 63.185 63.100 0.011 0.000 0.764 162 P CB 0.618 32.325 31.700 0.010 0.000 0.825 163 D N 2.099 122.504 120.400 0.009 0.000 2.520 163 D HA -0.100 4.538 4.640 -0.005 0.000 0.243 163 D C 0.984 177.287 176.300 0.005 0.000 1.160 163 D CA 0.286 54.290 54.000 0.007 0.000 0.877 163 D CB 0.714 41.519 40.800 0.007 0.000 1.150 163 D HN 0.339 nan 8.370 nan 0.000 0.494 164 E N 2.418 122.620 120.200 0.004 0.000 2.268 164 E HA -0.100 4.248 4.350 -0.005 0.000 0.195 164 E C 0.830 177.431 176.600 0.002 0.000 0.995 164 E CA 0.632 57.034 56.400 0.003 0.000 0.836 164 E CB 0.170 29.871 29.700 0.002 0.000 0.763 164 E HN 0.414 nan 8.360 nan 0.000 0.491 165 N N 0.098 118.800 118.700 0.003 0.000 2.449 165 N HA -0.003 4.734 4.740 -0.005 0.000 0.191 165 N C -0.278 175.233 175.510 0.002 0.000 1.161 165 N CA 0.185 53.236 53.050 0.002 0.000 0.863 165 N CB 0.092 38.581 38.487 0.002 0.000 0.980 165 N HN 0.207 nan 8.380 nan 0.000 0.458 166 L N 3.137 124.362 121.223 0.003 0.000 2.584 166 L HA 0.062 4.400 4.340 -0.005 0.000 0.272 166 L C -1.577 175.293 176.870 0.001 0.000 1.195 166 L CA -1.037 53.804 54.840 0.002 0.000 0.920 166 L CB 0.054 42.115 42.059 0.003 0.000 1.173 166 L HN -0.072 nan 8.230 nan 0.000 0.489 167 P HA 0.140 nan 4.420 nan 0.000 0.272 167 P C -2.220 175.079 177.300 -0.002 0.000 1.240 167 P CA -1.439 61.660 63.100 -0.000 0.000 0.791 167 P CB 0.123 31.823 31.700 -0.000 0.000 0.978 168 P HA -0.073 nan 4.420 nan 0.000 0.215 168 P C 1.705 179.002 177.300 -0.005 0.000 1.157 168 P CA 1.413 64.511 63.100 -0.003 0.000 0.859 168 P CB 0.022 31.720 31.700 -0.003 0.000 0.786 169 L N -1.275 119.944 121.223 -0.006 0.000 2.056 169 L HA -0.137 4.200 4.340 -0.005 0.000 0.207 169 L C 2.706 179.571 176.870 -0.009 0.000 1.078 169 L CA 0.817 55.652 54.840 -0.008 0.000 0.749 169 L CB -1.182 40.872 42.059 -0.008 0.000 0.901 169 L HN -0.047 nan 8.230 nan 0.000 0.433 170 L N 0.268 121.487 121.223 -0.007 0.000 2.017 170 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 170 L C 2.737 179.602 176.870 -0.007 0.000 1.073 170 L CA 1.706 56.542 54.840 -0.007 0.000 0.745 170 L CB -0.728 41.328 42.059 -0.004 0.000 0.894 170 L HN 0.153 nan 8.230 nan 0.000 0.432 171 R N -0.367 120.130 120.500 -0.005 0.000 2.080 171 R HA -0.255 4.082 4.340 -0.005 0.000 0.236 171 R C 2.352 178.648 176.300 -0.007 0.000 1.137 171 R CA 2.113 58.210 56.100 -0.004 0.000 0.943 171 R CB -0.443 29.855 30.300 -0.002 0.000 0.846 171 R HN 0.612 nan 8.270 nan 0.000 0.431 172 E N -0.359 119.836 120.200 -0.008 0.000 2.110 172 E HA -0.200 4.147 4.350 -0.005 0.000 0.193 172 E C 1.784 178.374 176.600 -0.016 0.000 0.988 172 E CA 1.229 57.623 56.400 -0.011 0.000 0.804 172 E CB -0.121 29.572 29.700 -0.011 0.000 0.745 172 E HN 0.506 nan 8.360 nan 0.000 0.458 173 A N 1.019 123.828 122.820 -0.018 0.000 1.877 173 A HA -0.169 4.149 4.320 -0.005 0.000 0.216 173 A C 2.202 179.769 177.584 -0.029 0.000 1.186 173 A CA 1.299 53.321 52.037 -0.024 0.000 0.620 173 A CB -0.717 18.269 19.000 -0.023 0.000 0.822 173 A HN 0.326 nan 8.150 nan 0.000 0.443 174 L N -1.149 120.059 121.223 -0.025 0.000 2.083 174 L HA -0.247 4.090 4.340 -0.005 0.000 0.209 174 L C 2.876 179.731 176.870 -0.024 0.000 1.083 174 L CA 1.548 56.370 54.840 -0.029 0.000 0.752 174 L CB -0.584 41.466 42.059 -0.015 0.000 0.899 174 L HN 0.507 nan 8.230 nan 0.000 0.433 175 Q N 0.194 119.985 119.800 -0.015 0.000 2.030 175 Q HA -0.221 4.116 4.340 -0.005 0.000 0.204 175 Q C 2.335 178.325 176.000 -0.016 0.000 0.986 175 Q CA 1.732 57.528 55.803 -0.011 0.000 0.843 175 Q CB -0.119 28.614 28.738 -0.008 0.000 0.904 175 Q HN 0.479 nan 8.270 nan 0.000 0.420 176 I N -0.002 120.555 120.570 -0.022 0.000 2.208 176 I HA -0.341 3.826 4.170 -0.005 0.000 0.245 176 I C 2.283 178.383 176.117 -0.029 0.000 1.097 176 I CA 1.210 62.495 61.300 -0.025 0.000 1.363 176 I CB -0.171 37.810 38.000 -0.031 0.000 1.051 176 I HN 0.335 nan 8.210 nan 0.000 0.413 177 M N -0.319 119.256 119.600 -0.041 0.000 2.200 177 M HA -0.175 4.302 4.480 -0.005 0.000 0.265 177 M C 1.551 177.819 176.300 -0.052 0.000 1.066 177 M CA 1.467 56.733 55.300 -0.056 0.000 1.127 177 M CB -0.345 32.199 32.600 -0.094 0.000 1.379 177 M HN 0.158 nan 8.290 nan 0.000 0.420 178 D N 0.015 120.392 120.400 -0.038 0.000 2.277 178 D HA -0.062 4.575 4.640 -0.005 0.000 0.208 178 D C 2.063 178.363 176.300 0.000 0.000 0.962 178 D CA 1.387 55.380 54.000 -0.011 0.000 0.865 178 D CB -0.216 40.591 40.800 0.011 0.000 0.939 178 D HN 0.352 nan 8.370 nan 0.000 0.510 179 S N 0.680 116.377 115.700 -0.005 0.000 2.441 179 S HA -0.163 4.304 4.470 -0.005 0.000 0.242 179 S C 0.702 175.303 174.600 0.002 0.000 1.018 179 S CA 1.259 59.458 58.200 -0.001 0.000 0.988 179 S CB -0.228 62.970 63.200 -0.004 0.000 0.778 179 S HN 0.380 nan 8.310 nan 0.000 0.498 180 D N 0.166 120.568 120.400 0.002 0.000 2.812 180 D HA 0.186 4.824 4.640 -0.005 0.000 0.318 180 D C -0.616 175.687 176.300 0.005 0.000 1.234 180 D CA -0.160 53.844 54.000 0.006 0.000 0.989 180 D CB 0.049 40.856 40.800 0.012 0.000 1.442 180 D HN 0.112 nan 8.370 nan 0.000 0.537 181 D N -1.686 118.716 120.400 0.003 0.000 2.336 181 D HA 0.218 4.855 4.640 -0.005 0.000 0.229 181 D C 1.498 177.792 176.300 -0.011 0.000 1.061 181 D CA 0.747 54.744 54.000 -0.005 0.000 0.875 181 D CB -0.132 40.657 40.800 -0.018 0.000 0.904 181 D HN 0.887 nan 8.370 nan 0.000 0.525 182 G N 0.570 109.373 108.800 0.006 0.000 2.201 182 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.212 182 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.212 182 G C 0.842 175.793 174.900 0.084 0.000 0.994 182 G CA 0.274 45.387 45.100 0.022 0.000 0.644 182 G HN 0.434 nan 8.290 nan 0.000 0.508 183 E N 0.044 120.293 120.200 0.080 0.000 2.110 183 E HA -0.135 4.212 4.350 -0.005 0.000 0.193 183 E C 2.180 178.903 176.600 0.204 0.000 0.988 183 E CA 1.488 57.986 56.400 0.163 0.000 0.804 183 E CB -0.109 29.655 29.700 0.107 0.000 0.745 183 E HN 0.674 nan 8.360 nan 0.000 0.458 184 Q N -0.312 119.562 119.800 0.123 0.000 2.050 184 Q HA -0.167 4.170 4.340 -0.005 0.000 0.202 184 Q C 2.099 178.176 176.000 0.129 0.000 0.980 184 Q CA 1.384 57.248 55.803 0.102 0.000 0.840 184 Q CB -0.117 28.653 28.738 0.054 0.000 0.898 184 Q HN 0.346 nan 8.270 nan 0.000 0.424 185 A N 0.298 123.196 122.820 0.131 0.000 1.902 185 A HA -0.200 4.118 4.320 -0.005 0.000 0.217 185 A C 1.820 179.578 177.584 0.290 0.000 1.181 185 A CA 1.305 53.434 52.037 0.154 0.000 0.623 185 A CB -0.951 18.116 19.000 0.111 0.000 0.818 185 A HN 0.588 nan 8.150 nan 0.000 0.443 186 F N 0.757 120.810 119.950 0.170 0.000 2.095 186 F HA -0.171 4.354 4.527 -0.003 0.000 0.298 186 F C 1.826 177.816 175.800 0.317 0.000 1.104 186 F CA 1.893 60.045 58.000 0.253 0.000 1.232 186 F CB -0.393 38.644 39.000 0.061 0.000 0.987 186 F HN 0.138 nan 8.300 nan 0.000 0.475 187 L N -0.549 120.630 121.223 -0.073 0.000 2.093 187 L HA -0.202 4.136 4.340 -0.005 0.000 0.208 187 L C 2.556 179.346 176.870 -0.133 0.000 1.085 187 L CA 1.666 56.373 54.840 -0.221 0.000 0.755 187 L CB -1.041 41.002 42.059 -0.026 0.000 0.904 187 L HN 0.302 nan 8.230 nan 0.000 0.435 188 H N -0.105 118.911 119.070 -0.090 0.000 2.353 188 H HA -0.121 4.432 4.556 -0.005 0.000 0.300 188 H C 2.127 177.356 175.328 -0.165 0.000 1.090 188 H CA 1.728 57.719 56.048 -0.094 0.000 1.327 188 H CB -0.118 29.621 29.762 -0.039 0.000 1.383 188 H HN 0.209 nan 8.280 nan 0.000 0.508 189 G N 0.601 109.385 108.800 -0.027 0.000 2.418 189 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.217 189 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.217 189 G C 1.660 176.097 174.900 -0.772 0.000 1.158 189 G CA 0.816 45.690 45.100 -0.377 0.000 0.771 189 G HN 0.436 nan 8.290 nan 0.000 0.545 190 L N 0.559 121.426 121.223 -0.592 0.000 2.046 190 L HA 0.019 4.356 4.340 -0.005 0.000 0.208 190 L C 2.519 179.167 176.870 -0.370 0.000 1.077 190 L CA 2.329 56.894 54.840 -0.458 0.000 0.747 190 L CB -0.530 41.275 42.059 -0.423 0.000 0.896 190 L HN 0.210 nan 8.230 nan 0.000 0.432 191 E N -0.728 119.262 120.200 -0.350 0.000 2.107 191 E HA -0.110 4.237 4.350 -0.005 0.000 0.191 191 E C 2.234 178.628 176.600 -0.343 0.000 0.982 191 E CA 1.281 57.503 56.400 -0.296 0.000 0.809 191 E CB -0.168 29.378 29.700 -0.257 0.000 0.756 191 E HN 0.538 nan 8.360 nan 0.000 0.459 192 S N 0.448 115.882 115.700 -0.444 0.000 2.365 192 S HA -0.197 4.270 4.470 -0.005 0.000 0.225 192 S C 1.968 176.319 174.600 -0.416 0.000 1.039 192 S CA 1.224 59.180 58.200 -0.407 0.000 1.033 192 S CB -0.463 62.486 63.200 -0.419 0.000 0.887 192 S HN 0.240 nan 8.310 nan 0.000 0.447 193 L N 0.809 121.719 121.223 -0.522 0.000 1.990 193 L HA -0.194 4.143 4.340 -0.005 0.000 0.213 193 L C 2.314 178.566 176.870 -1.030 0.000 1.072 193 L CA 1.511 55.891 54.840 -0.768 0.000 0.755 193 L CB -0.580 41.099 42.059 -0.633 0.000 0.889 193 L HN 0.312 nan 8.230 nan 0.000 0.432 194 I N -0.846 119.418 120.570 -0.511 0.000 2.226 194 I HA -0.294 3.873 4.170 -0.005 0.000 0.245 194 I C 2.692 178.789 176.117 -0.034 0.000 1.100 194 I CA 1.247 62.472 61.300 -0.124 0.000 1.374 194 I CB -0.278 37.715 38.000 -0.011 0.000 1.057 194 I HN 0.178 nan 8.210 nan 0.000 0.413 195 R N 0.498 120.915 120.500 -0.137 0.000 2.096 195 R HA -0.093 4.244 4.340 -0.005 0.000 0.235 195 R C 2.398 178.681 176.300 -0.028 0.000 1.127 195 R CA 1.364 57.425 56.100 -0.065 0.000 0.968 195 R CB -0.630 29.602 30.300 -0.113 0.000 0.861 195 R HN 0.456 nan 8.270 nan 0.000 0.440 196 G N 0.349 109.065 108.800 -0.141 0.000 2.403 196 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.216 196 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.216 196 G C 0.976 175.932 174.900 0.094 0.000 1.154 196 G CA 0.315 45.366 45.100 -0.081 0.000 0.784 196 G HN 0.121 nan 8.290 nan 0.000 0.538 197 F N 1.338 121.397 119.950 0.183 0.000 2.102 197 F HA 0.038 4.561 4.527 -0.005 0.000 0.298 197 F C 2.603 178.565 175.800 0.270 0.000 1.105 197 F CA 0.809 58.958 58.000 0.247 0.000 1.239 197 F CB -0.908 38.311 39.000 0.365 0.000 0.991 197 F HN 0.207 nan 8.300 nan 0.000 0.474 198 E N 0.310 120.872 120.200 0.603 0.000 2.049 198 E HA -0.191 4.157 4.350 -0.005 0.000 0.198 198 E C 2.429 179.158 176.600 0.215 0.000 1.007 198 E CA 1.796 58.482 56.400 0.476 0.000 0.809 198 E CB -0.512 29.386 29.700 0.331 0.000 0.749 198 E HN 0.180 nan 8.360 nan 0.000 0.450 199 V N 1.316 121.317 119.914 0.144 0.000 2.332 199 V HA -0.312 3.805 4.120 -0.005 0.000 0.248 199 V C 2.297 178.426 176.094 0.059 0.000 1.055 199 V CA 1.980 64.325 62.300 0.076 0.000 1.038 199 V CB -0.517 31.334 31.823 0.048 0.000 0.651 199 V HN 0.286 nan 8.190 nan 0.000 0.450 200 Q N -0.856 118.994 119.800 0.083 0.000 2.046 200 Q HA -0.201 4.136 4.340 -0.005 0.000 0.200 200 Q C 2.274 178.258 176.000 -0.026 0.000 0.975 200 Q CA 1.721 57.554 55.803 0.050 0.000 0.836 200 Q CB -0.332 28.471 28.738 0.108 0.000 0.896 200 Q HN 0.525 nan 8.270 nan 0.000 0.428 201 L N 0.365 121.540 121.223 -0.081 0.000 2.083 201 L HA -0.164 4.174 4.340 -0.005 0.000 0.209 201 L C 2.087 178.869 176.870 -0.146 0.000 1.083 201 L CA 1.850 56.530 54.840 -0.267 0.000 0.752 201 L CB -0.589 41.147 42.059 -0.540 0.000 0.899 201 L HN 0.132 nan 8.230 nan 0.000 0.433 202 T N -0.349 114.178 114.554 -0.046 0.000 2.777 202 T HA -0.103 4.244 4.350 -0.005 0.000 0.266 202 T C 1.925 176.609 174.700 -0.027 0.000 1.040 202 T CA 1.163 63.250 62.100 -0.021 0.000 1.141 202 T CB -0.453 68.427 68.868 0.018 0.000 0.868 202 T HN 0.527 nan 8.240 nan 0.000 0.444 203 A N 1.393 124.202 122.820 -0.018 0.000 1.892 203 A HA -0.067 4.251 4.320 -0.005 0.000 0.218 203 A C 2.276 179.842 177.584 -0.030 0.000 1.188 203 A CA 1.429 53.456 52.037 -0.016 0.000 0.631 203 A CB -0.890 18.108 19.000 -0.004 0.000 0.822 203 A HN 0.469 nan 8.150 nan 0.000 0.447 204 L N -0.773 120.420 121.223 -0.049 0.000 1.973 204 L HA -0.061 4.276 4.340 -0.005 0.000 0.208 204 L C 1.416 178.245 176.870 -0.068 0.000 1.073 204 L CA 0.721 55.525 54.840 -0.062 0.000 0.746 204 L CB -0.633 41.374 42.059 -0.087 0.000 0.891 204 L HN 0.281 nan 8.230 nan 0.000 0.433 205 L N 0.624 121.792 121.223 -0.092 0.000 2.994 205 L HA 0.007 4.344 4.340 -0.005 0.000 0.256 205 L C 0.205 177.044 176.870 -0.051 0.000 1.315 205 L CA 0.330 55.121 54.840 -0.083 0.000 1.143 205 L CB -0.886 41.106 42.059 -0.111 0.000 1.530 205 L HN 0.430 nan 8.230 nan 0.000 0.422 206 Q N 0.000 119.776 119.800 -0.040 0.000 2.315 206 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 206 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 206 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 206 Q HN 0.000 nan 8.270 nan 0.000 0.481