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 2z78_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKPGKNF RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSS HHGHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MSXXKGFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDNENKYL PXXXXXXXXX XXXXXELLYI IDHLSEL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.001 0.000 1.280 4 N CA 0.000 53.050 53.050 0.001 0.000 0.885 4 N CB 0.000 38.487 38.487 0.001 0.000 1.341 5 K N 1.613 122.014 120.400 0.001 0.000 2.155 5 K HA 0.235 4.555 4.320 -0.000 0.000 0.203 5 K C 1.877 178.478 176.600 0.001 0.000 1.052 5 K CA 0.903 57.190 56.287 0.001 0.000 0.948 5 K CB 0.040 32.540 32.500 0.001 0.000 0.728 5 K HN 0.198 nan 8.250 nan 0.000 0.448 6 M N -0.057 119.544 119.600 0.001 0.000 2.193 6 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 6 M C 1.954 178.255 176.300 0.002 0.000 1.071 6 M CA 1.618 56.919 55.300 0.001 0.000 1.140 6 M CB -0.105 32.496 32.600 0.001 0.000 1.369 6 M HN 0.252 nan 8.290 nan 0.000 0.423 7 E N 0.087 120.288 120.200 0.001 0.000 2.077 7 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 7 E C 1.788 178.389 176.600 0.002 0.000 0.989 7 E CA 1.384 57.785 56.400 0.001 0.000 0.800 7 E CB -0.030 29.670 29.700 0.001 0.000 0.746 7 E HN 0.595 nan 8.360 nan 0.000 0.452 8 A N 1.192 124.013 122.820 0.002 0.000 1.902 8 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 8 A C 2.007 179.592 177.584 0.002 0.000 1.181 8 A CA 1.730 53.768 52.037 0.002 0.000 0.623 8 A CB -0.329 18.672 19.000 0.001 0.000 0.818 8 A HN 0.140 nan 8.150 nan 0.000 0.443 9 K N -0.561 119.840 120.400 0.002 0.000 2.025 9 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 9 K C 1.806 178.409 176.600 0.004 0.000 1.049 9 K CA 1.221 57.510 56.287 0.003 0.000 0.933 9 K CB -0.256 32.245 32.500 0.003 0.000 0.714 9 K HN 0.355 nan 8.250 nan 0.000 0.438 10 I N 1.805 122.377 120.570 0.003 0.000 2.226 10 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 10 I C 2.006 178.125 176.117 0.004 0.000 1.100 10 I CA 1.580 62.882 61.300 0.004 0.000 1.374 10 I CB -0.940 37.061 38.000 0.003 0.000 1.057 10 I HN 0.222 nan 8.210 nan 0.000 0.413 11 D N 0.775 121.177 120.400 0.003 0.000 2.116 11 D HA -0.271 4.369 4.640 -0.000 0.000 0.193 11 D C 2.241 178.543 176.300 0.003 0.000 0.998 11 D CA 1.625 55.627 54.000 0.003 0.000 0.836 11 D CB 0.023 40.824 40.800 0.002 0.000 0.951 11 D HN 0.374 nan 8.370 nan 0.000 0.449 12 E N -0.619 119.583 120.200 0.004 0.000 2.072 12 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 12 E C 2.181 178.785 176.600 0.007 0.000 0.985 12 E CA 0.557 56.960 56.400 0.005 0.000 0.801 12 E CB -0.193 29.510 29.700 0.005 0.000 0.750 12 E HN 0.282 nan 8.360 nan 0.000 0.452 13 L N 1.844 123.072 121.223 0.008 0.000 1.989 13 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 13 L C 2.450 179.325 176.870 0.009 0.000 1.071 13 L CA 2.034 56.880 54.840 0.010 0.000 0.749 13 L CB -0.582 41.483 42.059 0.010 0.000 0.890 13 L HN 0.430 nan 8.230 nan 0.000 0.431 14 I N -3.466 117.108 120.570 0.006 0.000 3.001 14 I HA -0.068 4.102 4.170 -0.000 0.000 0.268 14 I C 1.153 177.272 176.117 0.003 0.000 1.267 14 I CA 1.072 62.374 61.300 0.004 0.000 1.472 14 I CB -0.589 37.412 38.000 0.002 0.000 1.089 14 I HN 0.268 nan 8.210 nan 0.000 0.468 15 N N 1.744 120.446 118.700 0.004 0.000 2.235 15 N HA 0.189 4.929 4.740 -0.000 0.000 0.209 15 N C -0.400 175.113 175.510 0.005 0.000 1.122 15 N CA 0.095 53.148 53.050 0.003 0.000 0.845 15 N CB 0.172 38.661 38.487 0.003 0.000 1.004 15 N HN 0.503 nan 8.380 nan 0.000 0.499 16 N N 0.437 119.142 118.700 0.007 0.000 2.380 16 N HA 0.189 4.929 4.740 -0.000 0.000 0.290 16 N C -0.991 174.527 175.510 0.012 0.000 1.236 16 N CA -0.482 52.574 53.050 0.011 0.000 0.780 16 N CB 1.774 40.269 38.487 0.014 0.000 1.438 16 N HN -0.097 nan 8.380 nan 0.000 0.491 17 D N 1.301 121.710 120.400 0.016 0.000 2.368 17 D HA 0.164 4.804 4.640 -0.000 0.000 0.240 17 D C -1.844 174.473 176.300 0.029 0.000 1.169 17 D CA -0.372 53.639 54.000 0.018 0.000 0.906 17 D CB 0.133 40.947 40.800 0.023 0.000 1.187 17 D HN 0.255 nan 8.370 nan 0.000 0.435 18 P HA 0.027 nan 4.420 nan 0.000 0.268 18 P C -0.375 176.981 177.300 0.094 0.000 1.204 18 P CA -0.272 62.855 63.100 0.045 0.000 0.768 18 P CB 0.503 32.213 31.700 0.017 0.000 0.842 19 V N 4.757 124.736 119.914 0.108 0.000 2.637 19 V HA 0.159 4.279 4.120 -0.000 0.000 0.296 19 V C 0.142 176.402 176.094 0.276 0.000 1.046 19 V CA 0.157 62.539 62.300 0.137 0.000 1.066 19 V CB 0.285 32.155 31.823 0.079 0.000 0.968 19 V HN 0.665 nan 8.190 nan 0.000 0.483 20 W N 4.749 126.041 121.300 -0.012 0.000 3.405 20 W HA 0.502 5.162 4.660 -0.000 0.000 0.329 20 W C -0.392 176.121 176.519 -0.010 0.000 1.142 20 W CA -0.675 56.660 57.345 -0.016 0.000 1.235 20 W CB 2.315 31.766 29.460 -0.014 0.000 1.341 20 W HN 0.661 nan 8.180 nan 0.000 0.481 21 S N 1.358 116.685 115.700 -0.621 0.000 2.681 21 S HA 0.323 4.793 4.470 -0.000 0.000 0.299 21 S C 1.025 175.313 174.600 -0.520 0.000 1.113 21 S CA 0.058 57.996 58.200 -0.438 0.000 1.013 21 S CB 1.758 64.755 63.200 -0.339 0.000 1.076 21 S HN 0.541 nan 8.310 nan 0.000 0.534 22 S N 0.671 116.224 115.700 -0.244 0.000 2.423 22 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 22 S C 1.500 175.987 174.600 -0.190 0.000 1.014 22 S CA 0.874 58.981 58.200 -0.154 0.000 0.965 22 S CB -0.655 62.506 63.200 -0.064 0.000 0.785 22 S HN 0.670 nan 8.310 nan 0.000 0.495 23 Q N 2.079 121.743 119.800 -0.226 0.000 2.079 23 Q HA 0.091 4.431 4.340 -0.000 0.000 0.200 23 Q C 2.118 177.947 176.000 -0.285 0.000 0.974 23 Q CA 1.513 57.198 55.803 -0.197 0.000 0.840 23 Q CB -0.623 28.011 28.738 -0.174 0.000 0.898 23 Q HN 0.538 nan 8.270 nan 0.000 0.430 24 N N 0.448 118.827 118.700 -0.534 0.000 2.069 24 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 24 N C 1.675 176.910 175.510 -0.459 0.000 1.031 24 N CA 1.397 53.968 53.050 -0.798 0.000 0.852 24 N CB -0.341 36.944 38.487 -2.003 0.000 1.018 24 N HN 0.247 nan 8.380 nan 0.000 0.423 25 E N 0.962 120.941 120.200 -0.369 0.000 2.070 25 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 25 E C 1.830 178.478 176.600 0.079 0.000 1.004 25 E CA 1.639 58.117 56.400 0.131 0.000 0.805 25 E CB -0.306 29.505 29.700 0.185 0.000 0.744 25 E HN 0.225 nan 8.360 nan 0.000 0.451 26 S N 0.121 115.816 115.700 -0.008 0.000 2.368 26 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 26 S C 1.979 176.572 174.600 -0.011 0.000 1.030 26 S CA 1.192 59.395 58.200 0.004 0.000 0.999 26 S CB -0.378 62.813 63.200 -0.015 0.000 0.844 26 S HN 0.261 nan 8.310 nan 0.000 0.459 27 L N 1.545 122.744 121.223 -0.039 0.000 2.013 27 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 27 L C 2.333 179.189 176.870 -0.024 0.000 1.073 27 L CA 1.462 56.282 54.840 -0.034 0.000 0.753 27 L CB -0.797 41.236 42.059 -0.044 0.000 0.890 27 L HN 0.453 nan 8.230 nan 0.000 0.432 28 I N -4.565 116.018 120.570 0.022 0.000 3.564 28 I HA -0.017 4.153 4.170 -0.000 0.000 0.294 28 I C 1.782 177.906 176.117 0.012 0.000 1.289 28 I CA 0.534 61.841 61.300 0.011 0.000 1.325 28 I CB -0.042 37.964 38.000 0.011 0.000 1.039 28 I HN 0.003 nan 8.210 nan 0.000 0.474 29 S N 1.018 116.736 115.700 0.031 0.000 2.558 29 S HA 0.105 4.575 4.470 -0.000 0.000 0.217 29 S C 1.674 176.264 174.600 -0.017 0.000 0.975 29 S CA 0.062 58.304 58.200 0.071 0.000 0.912 29 S CB -0.048 63.219 63.200 0.112 0.000 0.776 29 S HN 0.453 nan 8.310 nan 0.000 0.526 30 K N 1.718 121.998 120.400 -0.201 0.000 2.059 30 K HA -0.142 4.178 4.320 -0.000 0.000 0.212 30 K C -0.995 175.198 176.600 -0.679 0.000 1.050 30 K CA 1.674 57.655 56.287 -0.511 0.000 0.927 30 K CB -1.118 30.851 32.500 -0.885 0.000 0.714 30 K HN 0.266 nan 8.250 nan 0.000 0.447 31 P HA -0.157 nan 4.420 nan 0.000 0.218 31 P C 0.916 178.253 177.300 0.061 0.000 1.149 31 P CA 1.022 64.002 63.100 -0.201 0.000 0.817 31 P CB 0.023 31.712 31.700 -0.018 0.000 0.785 32 Y N 0.568 120.849 120.300 -0.031 0.000 2.206 32 Y HA -0.101 4.449 4.550 -0.000 0.000 0.292 32 Y C 1.933 177.858 175.900 0.040 0.000 1.123 32 Y CA 1.394 59.508 58.100 0.023 0.000 1.142 32 Y CB -0.724 37.752 38.460 0.027 0.000 1.006 32 Y HN -0.164 nan 8.280 nan 0.000 0.518 33 N N -0.433 118.352 118.700 0.142 0.000 2.205 33 N HA -0.236 4.504 4.740 -0.000 0.000 0.186 33 N C 1.669 177.211 175.510 0.055 0.000 1.015 33 N CA 1.755 54.859 53.050 0.090 0.000 0.862 33 N CB -0.693 37.856 38.487 0.104 0.000 0.986 33 N HN 0.565 nan 8.380 nan 0.000 0.429 34 H N 0.439 119.522 119.070 0.022 0.000 2.389 34 H HA 0.145 4.701 4.556 0.000 0.000 0.299 34 H C 1.958 177.293 175.328 0.011 0.000 1.081 34 H CA 1.103 57.203 56.048 0.087 0.000 1.345 34 H CB -0.235 29.692 29.762 0.275 0.000 1.393 34 H HN 0.169 nan 8.280 nan 0.000 0.520 35 I N 0.016 120.507 120.570 -0.131 0.000 2.928 35 I HA -0.140 4.030 4.170 -0.000 0.000 0.266 35 I C 1.411 177.382 176.117 -0.244 0.000 1.234 35 I CA 0.462 61.627 61.300 -0.224 0.000 1.483 35 I CB 0.010 37.916 38.000 -0.157 0.000 1.097 35 I HN 0.341 nan 8.210 nan 0.000 0.455 36 L N 0.249 121.320 121.223 -0.254 0.000 2.131 36 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 36 L C 2.318 179.128 176.870 -0.100 0.000 1.092 36 L CA 1.132 55.866 54.840 -0.177 0.000 0.759 36 L CB -0.464 41.525 42.059 -0.117 0.000 0.903 36 L HN 0.298 nan 8.230 nan 0.000 0.435 37 L N -0.433 120.723 121.223 -0.113 0.000 2.447 37 L HA -0.154 4.186 4.340 -0.000 0.000 0.225 37 L C 0.938 177.765 176.870 -0.071 0.000 1.148 37 L CA 0.860 55.651 54.840 -0.081 0.000 0.808 37 L CB -0.642 41.357 42.059 -0.101 0.000 0.928 37 L HN 0.205 nan 8.230 nan 0.000 0.448 38 K N 0.876 121.222 120.400 -0.089 0.000 2.154 38 K HA 0.277 4.597 4.320 -0.000 0.000 0.264 38 K C -2.015 174.588 176.600 0.005 0.000 1.008 38 K CA -1.726 54.534 56.287 -0.045 0.000 0.937 38 K CB 0.475 32.943 32.500 -0.055 0.000 1.002 38 K HN -0.140 nan 8.250 nan 0.000 0.469 39 P HA 0.167 nan 4.420 nan 0.000 0.277 39 P C 0.267 177.638 177.300 0.118 0.000 1.271 39 P CA -0.142 63.011 63.100 0.088 0.000 0.795 39 P CB 1.054 32.821 31.700 0.111 0.000 1.101 40 G N -0.322 108.593 108.800 0.193 0.000 2.797 40 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.195 40 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.195 40 G C 1.213 176.243 174.900 0.215 0.000 1.026 40 G CA 0.386 45.624 45.100 0.229 0.000 0.759 40 G HN 0.608 nan 8.290 nan 0.000 0.475 41 K N 0.741 121.224 120.400 0.138 0.000 2.059 41 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 41 K C 2.163 178.803 176.600 0.068 0.000 1.050 41 K CA 2.087 58.426 56.287 0.088 0.000 0.927 41 K CB -0.236 32.301 32.500 0.063 0.000 0.714 41 K HN 0.406 nan 8.250 nan 0.000 0.447 42 N N -0.152 118.580 118.700 0.054 0.000 2.270 42 N HA -0.114 4.626 4.740 -0.000 0.000 0.181 42 N C 1.680 177.135 175.510 -0.091 0.000 1.016 42 N CA 1.083 54.103 53.050 -0.050 0.000 0.870 42 N CB -0.315 38.092 38.487 -0.132 0.000 0.979 42 N HN 0.182 nan 8.380 nan 0.000 0.431 43 F N 1.558 121.527 119.950 0.032 0.000 2.186 43 F HA 0.028 4.555 4.527 0.000 0.000 0.299 43 F C 2.480 178.278 175.800 -0.003 0.000 1.090 43 F CA 0.865 58.886 58.000 0.035 0.000 1.307 43 F CB -0.004 39.022 39.000 0.043 0.000 1.019 43 F HN -0.070 nan 8.300 nan 0.000 0.489 44 R N -0.349 120.230 120.500 0.132 0.000 2.075 44 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 44 R C 2.117 178.413 176.300 -0.006 0.000 1.126 44 R CA 1.121 57.218 56.100 -0.005 0.000 0.963 44 R CB -0.746 29.492 30.300 -0.103 0.000 0.858 44 R HN 0.217 nan 8.270 nan 0.000 0.435 45 L N 1.601 122.825 121.223 0.002 0.000 2.042 45 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 45 L C 1.848 178.716 176.870 -0.003 0.000 1.076 45 L CA 1.860 56.696 54.840 -0.008 0.000 0.749 45 L CB -0.617 41.435 42.059 -0.013 0.000 0.893 45 L HN 0.107 nan 8.230 nan 0.000 0.432 46 N N -0.860 117.838 118.700 -0.003 0.000 2.166 46 N HA -0.234 4.506 4.740 -0.000 0.000 0.186 46 N C 1.771 177.313 175.510 0.053 0.000 1.019 46 N CA 1.683 54.740 53.050 0.011 0.000 0.856 46 N CB -0.330 38.157 38.487 -0.000 0.000 0.993 46 N HN 0.377 nan 8.380 nan 0.000 0.426 47 L N 0.404 121.670 121.223 0.071 0.000 2.056 47 L HA 0.117 4.457 4.340 -0.000 0.000 0.207 47 L C 1.862 178.769 176.870 0.062 0.000 1.078 47 L CA 1.363 56.258 54.840 0.090 0.000 0.749 47 L CB -0.593 41.525 42.059 0.098 0.000 0.901 47 L HN 0.284 nan 8.230 nan 0.000 0.433 48 I N -1.534 119.052 120.570 0.026 0.000 2.226 48 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 48 I C 2.369 178.494 176.117 0.013 0.000 1.100 48 I CA 1.191 62.499 61.300 0.013 0.000 1.374 48 I CB -0.389 37.606 38.000 -0.008 0.000 1.057 48 I HN 0.079 nan 8.210 nan 0.000 0.413 49 V N 0.471 120.391 119.914 0.011 0.000 2.343 49 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 49 V C 2.541 178.641 176.094 0.009 0.000 1.051 49 V CA 1.647 63.950 62.300 0.004 0.000 1.036 49 V CB -0.606 31.215 31.823 -0.003 0.000 0.654 49 V HN 0.452 nan 8.190 nan 0.000 0.451 50 Q N -0.583 119.233 119.800 0.028 0.000 2.084 50 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 50 Q C 2.194 178.208 176.000 0.023 0.000 0.978 50 Q CA 1.628 57.451 55.803 0.032 0.000 0.844 50 Q CB -0.358 28.420 28.738 0.066 0.000 0.898 50 Q HN 0.581 nan 8.270 nan 0.000 0.426 51 I N 1.042 121.634 120.570 0.036 0.000 2.493 51 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 51 I C 2.101 178.204 176.117 -0.023 0.000 1.160 51 I CA 0.667 61.980 61.300 0.022 0.000 1.445 51 I CB -0.320 37.714 38.000 0.056 0.000 1.086 51 I HN 0.294 nan 8.210 nan 0.000 0.433 52 N N 1.212 119.900 118.700 -0.019 0.000 2.512 52 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 52 N C 1.745 177.229 175.510 -0.043 0.000 1.073 52 N CA 0.283 53.311 53.050 -0.038 0.000 0.911 52 N CB 0.153 38.626 38.487 -0.023 0.000 0.964 52 N HN 0.307 nan 8.380 nan 0.000 0.447 53 R N -0.368 120.111 120.500 -0.034 0.000 2.285 53 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 53 R C 1.713 177.985 176.300 -0.047 0.000 1.068 53 R CA 0.478 56.559 56.100 -0.032 0.000 1.004 53 R CB 0.289 30.575 30.300 -0.023 0.000 0.873 53 R HN 0.110 nan 8.270 nan 0.000 0.467 54 V N -0.417 119.451 119.914 -0.077 0.000 2.788 54 V HA -0.052 4.068 4.120 -0.000 0.000 0.241 54 V C 1.827 177.793 176.094 -0.214 0.000 1.083 54 V CA 0.894 63.123 62.300 -0.117 0.000 1.103 54 V CB 0.062 31.799 31.823 -0.142 0.000 0.800 54 V HN 0.192 nan 8.190 nan 0.000 0.476 55 M N -0.173 119.288 119.600 -0.231 0.000 2.349 55 M HA 0.135 4.615 4.480 -0.000 0.000 0.266 55 M C 0.616 176.845 176.300 -0.119 0.000 1.076 55 M CA 0.525 55.660 55.300 -0.275 0.000 1.126 55 M CB -1.046 31.433 32.600 -0.202 0.000 1.392 55 M HN 0.432 nan 8.290 nan 0.000 0.440 56 N N 1.745 120.404 118.700 -0.068 0.000 2.725 56 N HA -0.155 4.585 4.740 -0.000 0.000 0.251 56 N C -0.731 174.770 175.510 -0.016 0.000 1.031 56 N CA 0.441 53.474 53.050 -0.028 0.000 0.720 56 N CB -1.892 36.591 38.487 -0.007 0.000 0.930 56 N HN 0.402 nan 8.380 nan 0.000 0.543 57 L N 0.697 121.908 121.223 -0.020 0.000 2.417 57 L HA 0.366 4.706 4.340 -0.000 0.000 0.268 57 L C -1.316 175.552 176.870 -0.004 0.000 1.158 57 L CA -1.302 53.533 54.840 -0.008 0.000 0.819 57 L CB 0.208 42.263 42.059 -0.008 0.000 1.112 57 L HN -0.090 nan 8.230 nan 0.000 0.458 58 P HA 0.091 nan 4.420 nan 0.000 0.272 58 P C -0.041 177.259 177.300 0.001 0.000 1.223 58 P CA -0.525 62.577 63.100 0.002 0.000 0.784 58 P CB 0.780 32.483 31.700 0.005 0.000 0.923 59 K N 1.430 121.830 120.400 0.000 0.000 2.077 59 K HA -0.189 4.131 4.320 -0.000 0.000 0.213 59 K C 1.324 177.926 176.600 0.003 0.000 1.051 59 K CA 1.849 58.137 56.287 0.000 0.000 0.929 59 K CB -0.977 31.523 32.500 -0.000 0.000 0.715 59 K HN 0.472 nan 8.250 nan 0.000 0.451 60 D N 0.591 120.994 120.400 0.004 0.000 2.117 60 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 60 D C 2.083 178.388 176.300 0.008 0.000 0.987 60 D CA 0.950 54.953 54.000 0.006 0.000 0.829 60 D CB -0.215 40.589 40.800 0.006 0.000 0.961 60 D HN 0.324 nan 8.370 nan 0.000 0.460 61 Q N -0.325 119.480 119.800 0.009 0.000 2.084 61 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 61 Q C 2.127 178.133 176.000 0.010 0.000 0.978 61 Q CA 0.617 56.427 55.803 0.011 0.000 0.844 61 Q CB -0.079 28.666 28.738 0.012 0.000 0.898 61 Q HN 0.120 nan 8.270 nan 0.000 0.426 62 L N 0.248 121.475 121.223 0.006 0.000 2.083 62 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 62 L C 2.092 178.966 176.870 0.006 0.000 1.083 62 L CA 2.031 56.873 54.840 0.003 0.000 0.752 62 L CB -0.753 41.305 42.059 -0.001 0.000 0.899 62 L HN 0.202 nan 8.230 nan 0.000 0.433 63 A N -0.473 122.352 122.820 0.007 0.000 1.933 63 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 63 A C 2.246 179.839 177.584 0.015 0.000 1.175 63 A CA 2.038 54.082 52.037 0.010 0.000 0.628 63 A CB -0.799 18.207 19.000 0.010 0.000 0.814 63 A HN 0.502 nan 8.150 nan 0.000 0.444 64 I N -0.724 119.855 120.570 0.015 0.000 2.353 64 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 64 I C 2.262 178.393 176.117 0.023 0.000 1.119 64 I CA 0.689 62.000 61.300 0.018 0.000 1.417 64 I CB -0.217 37.793 38.000 0.017 0.000 1.078 64 I HN 0.132 nan 8.210 nan 0.000 0.421 65 V N -0.045 119.881 119.914 0.020 0.000 2.343 65 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 65 V C 2.622 178.727 176.094 0.019 0.000 1.051 65 V CA 2.265 64.578 62.300 0.021 0.000 1.036 65 V CB -0.518 31.313 31.823 0.013 0.000 0.654 65 V HN 0.468 nan 8.190 nan 0.000 0.451 66 S N -0.869 114.839 115.700 0.013 0.000 2.382 66 S HA -0.275 4.195 4.470 -0.000 0.000 0.228 66 S C 2.017 176.634 174.600 0.029 0.000 1.027 66 S CA 1.940 60.147 58.200 0.011 0.000 0.991 66 S CB -0.193 63.013 63.200 0.009 0.000 0.823 66 S HN 0.717 nan 8.310 nan 0.000 0.469 67 Q N 0.014 119.835 119.800 0.036 0.000 2.119 67 Q HA 0.036 4.376 4.340 -0.000 0.000 0.201 67 Q C 2.157 178.194 176.000 0.061 0.000 0.972 67 Q CA 1.478 57.311 55.803 0.050 0.000 0.847 67 Q CB -0.207 28.553 28.738 0.037 0.000 0.903 67 Q HN 0.586 nan 8.270 nan 0.000 0.433 68 I N -0.190 120.415 120.570 0.058 0.000 2.202 68 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 68 I C 2.162 178.333 176.117 0.091 0.000 1.091 68 I CA 0.802 62.155 61.300 0.087 0.000 1.368 68 I CB -0.230 37.833 38.000 0.104 0.000 1.058 68 I HN 0.032 nan 8.210 nan 0.000 0.410 69 V N 0.679 120.624 119.914 0.053 0.000 2.332 69 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 69 V C 2.517 178.651 176.094 0.067 0.000 1.055 69 V CA 1.761 64.073 62.300 0.020 0.000 1.038 69 V CB -0.599 31.201 31.823 -0.040 0.000 0.651 69 V HN 0.407 nan 8.190 nan 0.000 0.450 70 E N -0.147 120.107 120.200 0.090 0.000 2.072 70 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 70 E C 2.216 178.951 176.600 0.225 0.000 0.985 70 E CA 1.058 57.547 56.400 0.149 0.000 0.801 70 E CB -0.283 29.495 29.700 0.130 0.000 0.750 70 E HN 0.512 nan 8.360 nan 0.000 0.452 71 L N 0.449 121.797 121.223 0.209 0.000 2.017 71 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 71 L C 2.605 179.620 176.870 0.242 0.000 1.073 71 L CA 0.887 55.868 54.840 0.235 0.000 0.745 71 L CB -0.440 41.670 42.059 0.085 0.000 0.894 71 L HN 0.095 nan 8.230 nan 0.000 0.432 72 L N -1.195 120.146 121.223 0.197 0.000 2.017 72 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 72 L C 2.710 179.704 176.870 0.207 0.000 1.073 72 L CA 1.424 56.385 54.840 0.201 0.000 0.745 72 L CB -0.823 41.264 42.059 0.047 0.000 0.894 72 L HN 0.333 nan 8.230 nan 0.000 0.432 73 H N 0.645 119.746 119.070 0.052 0.000 2.293 73 H HA -0.149 4.407 4.556 0.000 0.000 0.300 73 H C 2.174 177.533 175.328 0.051 0.000 1.082 73 H CA 2.014 58.069 56.048 0.011 0.000 1.308 73 H CB -0.029 29.706 29.762 -0.044 0.000 1.375 73 H HN 0.199 nan 8.280 nan 0.000 0.495 74 N N -0.140 118.569 118.700 0.014 0.000 2.166 74 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 74 N C 2.032 177.533 175.510 -0.015 0.000 1.019 74 N CA 1.378 54.370 53.050 -0.096 0.000 0.856 74 N CB -0.296 38.122 38.487 -0.115 0.000 0.993 74 N HN 0.325 nan 8.380 nan 0.000 0.426 75 S N 0.433 116.209 115.700 0.126 0.000 2.383 75 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 75 S C 2.171 176.788 174.600 0.027 0.000 1.026 75 S CA 0.645 58.872 58.200 0.045 0.000 0.981 75 S CB -0.130 63.010 63.200 -0.100 0.000 0.818 75 S HN 0.279 nan 8.310 nan 0.000 0.472 76 S N 1.729 117.508 115.700 0.132 0.000 2.383 76 S HA 0.024 4.494 4.470 -0.000 0.000 0.229 76 S C 1.760 176.359 174.600 -0.000 0.000 1.030 76 S CA 0.942 59.204 58.200 0.105 0.000 1.002 76 S CB -0.384 62.844 63.200 0.047 0.000 0.829 76 S HN 0.390 nan 8.310 nan 0.000 0.467 77 L N 0.795 121.969 121.223 -0.082 0.000 2.072 77 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 77 L C 2.236 179.098 176.870 -0.014 0.000 1.079 77 L CA 0.855 55.645 54.840 -0.083 0.000 0.752 77 L CB -0.650 41.303 42.059 -0.176 0.000 0.906 77 L HN 0.283 nan 8.230 nan 0.000 0.436 78 L N -0.298 120.923 121.223 -0.003 0.000 2.013 78 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 78 L C 2.607 179.501 176.870 0.040 0.000 1.073 78 L CA 1.230 56.098 54.840 0.047 0.000 0.753 78 L CB -0.450 41.640 42.059 0.052 0.000 0.890 78 L HN 0.247 nan 8.230 nan 0.000 0.432 79 I N -0.185 120.396 120.570 0.019 0.000 2.252 79 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 79 I C 2.228 178.345 176.117 0.000 0.000 1.102 79 I CA 1.557 62.868 61.300 0.018 0.000 1.385 79 I CB -1.084 36.954 38.000 0.064 0.000 1.064 79 I HN 0.328 nan 8.210 nan 0.000 0.414 80 D N 1.230 121.633 120.400 0.006 0.000 2.104 80 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 80 D C 1.680 177.974 176.300 -0.009 0.000 0.994 80 D CA 1.488 55.487 54.000 -0.001 0.000 0.830 80 D CB 0.089 40.893 40.800 0.006 0.000 0.959 80 D HN 0.179 nan 8.370 nan 0.000 0.452 81 D N -0.451 119.954 120.400 0.008 0.000 2.178 81 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 81 D C 2.194 178.407 176.300 -0.145 0.000 0.980 81 D CA 0.553 54.570 54.000 0.030 0.000 0.842 81 D CB -0.140 40.750 40.800 0.150 0.000 0.948 81 D HN 0.396 nan 8.370 nan 0.000 0.472 82 I N 0.888 121.297 120.570 -0.269 0.000 2.233 82 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 82 I C 2.144 178.114 176.117 -0.246 0.000 1.093 82 I CA 0.961 61.955 61.300 -0.510 0.000 1.380 82 I CB -0.153 37.672 38.000 -0.292 0.000 1.067 82 I HN -0.081 nan 8.210 nan 0.000 0.413 83 E N 0.583 120.711 120.200 -0.120 0.000 2.204 83 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 83 E C 0.922 177.487 176.600 -0.057 0.000 0.990 83 E CA 1.115 57.476 56.400 -0.065 0.000 0.821 83 E CB 0.004 29.689 29.700 -0.025 0.000 0.750 83 E HN 0.458 nan 8.360 nan 0.000 0.477 84 D N -0.473 119.894 120.400 -0.055 0.000 2.369 84 D HA 0.010 4.650 4.640 -0.000 0.000 0.211 84 D C -0.005 176.275 176.300 -0.033 0.000 1.077 84 D CA 0.045 54.028 54.000 -0.030 0.000 0.842 84 D CB -0.016 40.783 40.800 -0.001 0.000 0.947 84 D HN 0.115 nan 8.370 nan 0.000 0.509 85 N N -0.019 118.642 118.700 -0.064 0.000 2.747 85 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 85 N C -0.496 175.051 175.510 0.061 0.000 1.107 85 N CA 0.104 53.143 53.050 -0.018 0.000 0.707 85 N CB -0.544 37.931 38.487 -0.019 0.000 1.054 85 N HN 0.160 nan 8.380 nan 0.000 0.555 86 A N 0.832 123.710 122.820 0.098 0.000 2.409 86 A HA 0.341 4.661 4.320 -0.000 0.000 0.267 86 A C -0.892 176.763 177.584 0.119 0.000 1.127 86 A CA -0.895 51.197 52.037 0.092 0.000 0.795 86 A CB 0.510 19.562 19.000 0.086 0.000 1.061 86 A HN 0.282 nan 8.150 nan 0.000 0.502 87 P HA 0.138 nan 4.420 nan 0.000 0.235 87 P C -0.143 177.122 177.300 -0.057 0.000 1.177 87 P CA 0.687 63.752 63.100 -0.060 0.000 0.785 87 P CB 0.227 31.860 31.700 -0.112 0.000 0.885 88 L N -1.052 120.157 121.223 -0.024 0.000 2.424 88 L HA 0.627 4.967 4.340 -0.000 0.000 0.258 88 L C -0.366 176.559 176.870 0.092 0.000 0.995 88 L CA -1.135 53.726 54.840 0.035 0.000 0.821 88 L CB 2.758 44.851 42.059 0.056 0.000 1.383 88 L HN -0.278 nan 8.230 nan 0.000 0.410 89 R N 1.582 122.140 120.500 0.097 0.000 2.548 89 R HA 0.495 4.835 4.340 -0.000 0.000 0.280 89 R C -0.757 175.586 176.300 0.072 0.000 1.061 89 R CA -0.566 55.588 56.100 0.089 0.000 0.915 89 R CB 1.140 31.481 30.300 0.069 0.000 1.210 89 R HN 0.483 nan 8.270 nan 0.000 0.442 90 R N 3.359 123.901 120.500 0.069 0.000 3.251 90 R HA -0.191 4.149 4.340 -0.000 0.000 0.249 90 R C 0.556 176.886 176.300 0.051 0.000 0.949 90 R CA 1.298 57.425 56.100 0.045 0.000 0.645 90 R CB -1.966 28.348 30.300 0.023 0.000 1.065 90 R HN 1.315 nan 8.270 nan 0.000 0.452 91 G N -1.139 107.713 108.800 0.087 0.000 2.189 91 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.267 91 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.267 91 G C 0.139 175.090 174.900 0.085 0.000 0.975 91 G CA 1.206 46.363 45.100 0.094 0.000 0.644 91 G HN 0.566 nan 8.290 nan 0.000 0.537 92 Q N -0.111 119.733 119.800 0.073 0.000 2.445 92 Q HA 0.696 5.036 4.340 -0.000 0.000 0.281 92 Q C 0.308 176.362 176.000 0.091 0.000 1.101 92 Q CA 0.006 55.853 55.803 0.074 0.000 0.833 92 Q CB 1.011 29.784 28.738 0.058 0.000 1.416 92 Q HN 0.184 nan 8.270 nan 0.000 0.451 93 T N 1.631 116.241 114.554 0.093 0.000 2.905 93 T HA 0.049 4.399 4.350 -0.000 0.000 0.299 93 T C -0.081 174.696 174.700 0.127 0.000 1.024 93 T CA 0.475 62.604 62.100 0.048 0.000 1.151 93 T CB 0.066 68.916 68.868 -0.030 0.000 0.987 93 T HN 0.514 nan 8.240 nan 0.000 0.535 94 T N 3.307 117.862 114.554 0.001 0.000 2.901 94 T HA 0.063 4.413 4.350 -0.000 0.000 0.301 94 T C 1.665 176.327 174.700 -0.064 0.000 1.012 94 T CA -0.279 61.828 62.100 0.011 0.000 1.135 94 T CB 0.503 69.343 68.868 -0.046 0.000 0.936 94 T HN 0.642 nan 8.240 nan 0.000 0.539 95 S N 2.575 118.360 115.700 0.142 0.000 2.387 95 S HA -0.215 4.255 4.470 -0.000 0.000 0.230 95 S C 1.744 176.395 174.600 0.085 0.000 1.035 95 S CA 2.075 60.370 58.200 0.158 0.000 1.014 95 S CB -0.477 62.937 63.200 0.356 0.000 0.836 95 S HN 0.990 nan 8.310 nan 0.000 0.466 96 H N 0.511 119.634 119.070 0.087 0.000 2.456 96 H HA 0.126 4.682 4.556 -0.000 0.000 0.296 96 H C 1.715 177.041 175.328 -0.004 0.000 1.079 96 H CA 1.087 57.172 56.048 0.061 0.000 1.322 96 H CB -0.508 29.282 29.762 0.047 0.000 1.388 96 H HN 0.299 nan 8.280 nan 0.000 0.538 97 L N -0.133 120.741 121.223 -0.582 0.000 2.376 97 L HA 0.002 4.342 4.340 -0.000 0.000 0.219 97 L C 1.882 178.571 176.870 -0.303 0.000 1.133 97 L CA 0.648 55.254 54.840 -0.390 0.000 0.816 97 L CB -0.106 41.705 42.059 -0.414 0.000 0.933 97 L HN 0.390 nan 8.230 nan 0.000 0.449 98 I N -1.782 118.549 120.570 -0.399 0.000 2.499 98 I HA -0.119 4.051 4.170 -0.000 0.000 0.243 98 I C 1.626 177.359 176.117 -0.640 0.000 1.085 98 I CA 0.965 61.888 61.300 -0.628 0.000 1.422 98 I CB -0.066 37.286 38.000 -1.080 0.000 1.165 98 I HN 0.012 nan 8.210 nan 0.000 0.440 99 F N 1.244 121.142 119.950 -0.086 0.000 2.776 99 F HA 0.384 4.911 4.527 0.000 0.000 0.300 99 F C 1.206 177.005 175.800 -0.002 0.000 1.116 99 F CA 0.297 58.277 58.000 -0.033 0.000 1.375 99 F CB -0.149 38.843 39.000 -0.013 0.000 1.109 99 F HN 0.138 nan 8.300 nan 0.000 0.585 100 G N 0.182 109.050 108.800 0.113 0.000 2.692 100 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 100 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 100 G C 0.302 175.295 174.900 0.155 0.000 1.243 100 G CA -0.613 44.552 45.100 0.109 0.000 0.782 100 G HN -0.106 nan 8.290 nan 0.000 0.625 101 V N 2.465 122.461 119.914 0.138 0.000 2.343 101 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 101 V C 0.682 176.829 176.094 0.090 0.000 1.051 101 V CA 2.920 65.291 62.300 0.119 0.000 1.036 101 V CB -1.164 30.700 31.823 0.068 0.000 0.654 101 V HN 0.682 nan 8.190 nan 0.000 0.451 102 P HA -0.131 nan 4.420 nan 0.000 0.213 102 P C 2.043 179.383 177.300 0.067 0.000 1.170 102 P CA 1.933 65.069 63.100 0.061 0.000 0.902 102 P CB -0.161 31.570 31.700 0.052 0.000 0.789 103 S N -1.040 114.709 115.700 0.082 0.000 2.370 103 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 103 S C 1.929 176.576 174.600 0.079 0.000 1.033 103 S CA 1.983 60.228 58.200 0.075 0.000 1.011 103 S CB -1.455 61.802 63.200 0.096 0.000 0.852 103 S HN 0.307 nan 8.310 nan 0.000 0.457 104 T N 2.373 116.997 114.554 0.116 0.000 2.777 104 T HA 0.066 4.416 4.350 -0.000 0.000 0.266 104 T C 1.743 176.489 174.700 0.077 0.000 1.040 104 T CA 0.957 63.129 62.100 0.120 0.000 1.141 104 T CB -0.340 68.640 68.868 0.186 0.000 0.868 104 T HN 0.312 nan 8.240 nan 0.000 0.444 105 I N 1.560 122.168 120.570 0.065 0.000 2.142 105 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 105 I C 2.611 178.754 176.117 0.043 0.000 1.078 105 I CA 1.418 62.745 61.300 0.044 0.000 1.343 105 I CB -0.454 37.574 38.000 0.047 0.000 1.046 105 I HN 0.236 nan 8.210 nan 0.000 0.405 106 N N 0.404 119.134 118.700 0.050 0.000 2.069 106 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 106 N C 1.709 177.265 175.510 0.076 0.000 1.031 106 N CA 2.245 55.326 53.050 0.052 0.000 0.852 106 N CB -0.071 38.431 38.487 0.025 0.000 1.018 106 N HN 0.197 nan 8.380 nan 0.000 0.423 107 T N -0.337 114.260 114.554 0.071 0.000 2.737 107 T HA -0.046 4.304 4.350 -0.000 0.000 0.265 107 T C 1.856 176.616 174.700 0.100 0.000 1.038 107 T CA 1.277 63.450 62.100 0.121 0.000 1.144 107 T CB -0.637 68.290 68.868 0.098 0.000 0.866 107 T HN 0.440 nan 8.240 nan 0.000 0.434 108 A N 2.071 124.898 122.820 0.012 0.000 1.883 108 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 108 A C 2.157 179.493 177.584 -0.413 0.000 1.186 108 A CA 1.914 53.858 52.037 -0.155 0.000 0.624 108 A CB -0.919 17.976 19.000 -0.176 0.000 0.822 108 A HN 0.620 nan 8.150 nan 0.000 0.444 109 N N -1.947 116.620 118.700 -0.222 0.000 2.120 109 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 109 N C 1.778 177.410 175.510 0.203 0.000 1.024 109 N CA 1.466 54.475 53.050 -0.069 0.000 0.852 109 N CB -0.306 38.286 38.487 0.175 0.000 1.003 109 N HN 0.609 nan 8.380 nan 0.000 0.424 110 Y N 1.840 122.184 120.300 0.073 0.000 2.128 110 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 110 Y C 2.132 178.082 175.900 0.083 0.000 1.154 110 Y CA 1.442 59.613 58.100 0.118 0.000 1.149 110 Y CB -0.231 38.233 38.460 0.006 0.000 0.976 110 Y HN 0.032 nan 8.280 nan 0.000 0.505 111 M N -1.063 118.430 119.600 -0.178 0.000 2.374 111 M HA -0.212 4.268 4.480 -0.000 0.000 0.264 111 M C 1.958 178.193 176.300 -0.108 0.000 1.067 111 M CA 1.149 56.265 55.300 -0.306 0.000 1.103 111 M CB -1.565 30.845 32.600 -0.317 0.000 1.402 111 M HN 0.466 nan 8.290 nan 0.000 0.444 112 Y N -0.878 119.338 120.300 -0.140 0.000 2.200 112 Y HA -0.223 4.327 4.550 -0.000 0.000 0.290 112 Y C 2.133 177.834 175.900 -0.332 0.000 1.137 112 Y CA 0.743 58.696 58.100 -0.244 0.000 1.163 112 Y CB -0.384 37.810 38.460 -0.443 0.000 0.988 112 Y HN 0.055 nan 8.280 nan 0.000 0.518 113 F N -0.480 119.551 119.950 0.134 0.000 2.325 113 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 113 F C 2.148 177.887 175.800 -0.102 0.000 1.090 113 F CA 0.542 58.557 58.000 0.026 0.000 1.392 113 F CB -0.199 38.809 39.000 0.013 0.000 1.053 113 F HN -0.111 nan 8.300 nan 0.000 0.521 114 R N 0.524 120.957 120.500 -0.111 0.000 2.092 114 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 114 R C 2.381 178.623 176.300 -0.096 0.000 1.119 114 R CA 1.134 57.123 56.100 -0.184 0.000 0.970 114 R CB -1.304 28.787 30.300 -0.349 0.000 0.864 114 R HN 0.311 nan 8.270 nan 0.000 0.440 115 A N 1.402 124.201 122.820 -0.036 0.000 1.877 115 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 115 A C 2.263 179.803 177.584 -0.074 0.000 1.186 115 A CA 1.511 53.573 52.037 0.043 0.000 0.620 115 A CB -0.493 18.633 19.000 0.211 0.000 0.822 115 A HN 0.279 nan 8.150 nan 0.000 0.443 116 M N -0.841 118.650 119.600 -0.182 0.000 2.108 116 M HA -0.269 4.210 4.480 -0.000 0.000 0.261 116 M C 2.386 178.490 176.300 -0.326 0.000 1.066 116 M CA 2.370 57.290 55.300 -0.634 0.000 1.107 116 M CB -0.237 32.132 32.600 -0.386 0.000 1.356 116 M HN 0.637 nan 8.290 nan 0.000 0.406 117 Q N 0.332 120.050 119.800 -0.137 0.000 2.084 117 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 117 Q C 1.935 177.898 176.000 -0.062 0.000 0.978 117 Q CA 1.577 57.338 55.803 -0.070 0.000 0.844 117 Q CB -0.209 28.503 28.738 -0.043 0.000 0.898 117 Q HN 0.624 nan 8.270 nan 0.000 0.426 118 L N -0.106 121.076 121.223 -0.068 0.000 2.187 118 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 118 L C 2.260 179.116 176.870 -0.023 0.000 1.100 118 L CA 0.503 55.321 54.840 -0.036 0.000 0.765 118 L CB -0.353 41.693 42.059 -0.021 0.000 0.904 118 L HN 0.164 nan 8.230 nan 0.000 0.437 119 V N -0.804 119.070 119.914 -0.067 0.000 2.469 119 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 119 V C 2.493 178.673 176.094 0.143 0.000 1.064 119 V CA 1.988 64.276 62.300 -0.021 0.000 1.066 119 V CB -0.469 31.247 31.823 -0.177 0.000 0.667 119 V HN 0.438 nan 8.190 nan 0.000 0.461 120 S N -0.706 115.088 115.700 0.155 0.000 2.399 120 S HA -0.264 4.206 4.470 -0.000 0.000 0.231 120 S C 1.862 176.469 174.600 0.012 0.000 1.022 120 S CA 1.274 59.518 58.200 0.073 0.000 0.983 120 S CB -0.310 62.854 63.200 -0.061 0.000 0.803 120 S HN 0.681 nan 8.310 nan 0.000 0.480 121 Q N 0.186 119.995 119.800 0.016 0.000 2.488 121 Q HA 0.163 4.503 4.340 -0.000 0.000 0.211 121 Q C 1.599 177.612 176.000 0.023 0.000 0.967 121 Q CA 0.354 56.161 55.803 0.006 0.000 0.926 121 Q CB -0.201 28.538 28.738 0.002 0.000 0.992 121 Q HN 0.517 nan 8.270 nan 0.000 0.506 122 L N -0.698 120.555 121.223 0.050 0.000 2.313 122 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 122 L C 0.475 177.377 176.870 0.053 0.000 1.119 122 L CA 0.681 55.551 54.840 0.051 0.000 0.809 122 L CB 0.315 42.410 42.059 0.059 0.000 0.933 122 L HN 0.040 nan 8.230 nan 0.000 0.449 123 T N -2.901 111.691 114.554 0.063 0.000 2.749 123 T HA 0.205 4.555 4.350 -0.000 0.000 0.310 123 T C 0.402 175.115 174.700 0.022 0.000 1.496 123 T CA -0.103 62.029 62.100 0.053 0.000 1.006 123 T CB 1.891 70.813 68.868 0.089 0.000 1.457 123 T HN -0.000 nan 8.240 nan 0.000 0.497 124 T N -1.932 112.629 114.554 0.011 0.000 3.003 124 T HA 0.290 4.640 4.350 -0.000 0.000 0.261 124 T C 0.269 174.970 174.700 0.003 0.000 1.003 124 T CA -0.272 61.816 62.100 -0.020 0.000 0.917 124 T CB -0.050 68.805 68.868 -0.021 0.000 1.084 124 T HN 0.353 nan 8.240 nan 0.000 0.522 125 K N 2.548 122.970 120.400 0.037 0.000 2.363 125 K HA 0.175 4.495 4.320 -0.000 0.000 0.289 125 K C 0.825 177.481 176.600 0.092 0.000 1.063 125 K CA -0.322 55.996 56.287 0.053 0.000 0.967 125 K CB 0.803 33.336 32.500 0.056 0.000 0.987 125 K HN 0.062 nan 8.250 nan 0.000 0.473 126 E N 2.814 123.059 120.200 0.075 0.000 2.097 126 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 126 E C -0.872 175.827 176.600 0.164 0.000 1.000 126 E CA 1.613 58.084 56.400 0.118 0.000 0.804 126 E CB -0.841 28.900 29.700 0.069 0.000 0.740 126 E HN 0.523 nan 8.360 nan 0.000 0.454 127 P HA -0.101 nan 4.420 nan 0.000 0.216 127 P C 1.675 179.055 177.300 0.132 0.000 1.153 127 P CA 0.613 63.773 63.100 0.100 0.000 0.844 127 P CB -0.013 31.720 31.700 0.054 0.000 0.787 128 L N -1.441 119.854 121.223 0.119 0.000 2.056 128 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 128 L C 2.323 179.261 176.870 0.113 0.000 1.078 128 L CA 1.747 56.649 54.840 0.103 0.000 0.749 128 L CB -1.609 40.502 42.059 0.088 0.000 0.901 128 L HN -0.085 nan 8.230 nan 0.000 0.433 129 Y N -0.235 120.094 120.300 0.047 0.000 2.081 129 Y HA -0.351 4.199 4.550 -0.000 0.000 0.280 129 Y C 2.890 178.810 175.900 0.033 0.000 1.163 129 Y CA 2.393 60.511 58.100 0.029 0.000 1.135 129 Y CB -0.792 37.683 38.460 0.025 0.000 0.970 129 Y HN 0.469 nan 8.280 nan 0.000 0.498 130 H N 0.106 119.135 119.070 -0.068 0.000 2.319 130 H HA -0.190 4.366 4.556 0.000 0.000 0.297 130 H C 1.668 176.903 175.328 -0.154 0.000 1.097 130 H CA 2.151 58.125 56.048 -0.124 0.000 1.285 130 H CB -0.196 29.570 29.762 0.007 0.000 1.368 130 H HN 0.377 nan 8.280 nan 0.000 0.495 131 N N 0.610 119.298 118.700 -0.021 0.000 2.120 131 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 131 N C 2.408 177.846 175.510 -0.120 0.000 1.024 131 N CA 0.915 53.940 53.050 -0.041 0.000 0.852 131 N CB -0.481 38.029 38.487 0.038 0.000 1.003 131 N HN 0.362 nan 8.380 nan 0.000 0.424 132 L N 0.164 121.296 121.223 -0.152 0.000 2.046 132 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 132 L C 1.923 178.673 176.870 -0.200 0.000 1.077 132 L CA 0.778 55.532 54.840 -0.143 0.000 0.747 132 L CB -0.363 41.621 42.059 -0.124 0.000 0.896 132 L HN 0.165 nan 8.230 nan 0.000 0.432 133 I N -0.103 120.219 120.570 -0.413 0.000 2.493 133 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 133 I C 2.446 178.454 176.117 -0.182 0.000 1.160 133 I CA 1.432 62.511 61.300 -0.369 0.000 1.445 133 I CB -0.936 36.706 38.000 -0.595 0.000 1.086 133 I HN 0.296 nan 8.210 nan 0.000 0.433 134 T N 1.226 115.638 114.554 -0.237 0.000 2.777 134 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 134 T C 2.042 176.709 174.700 -0.056 0.000 1.040 134 T CA 1.080 63.086 62.100 -0.157 0.000 1.141 134 T CB -0.102 68.659 68.868 -0.177 0.000 0.868 134 T HN 0.215 nan 8.240 nan 0.000 0.444 135 I N 0.257 120.805 120.570 -0.038 0.000 2.226 135 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 135 I C 2.074 178.202 176.117 0.019 0.000 1.100 135 I CA 1.252 62.548 61.300 -0.007 0.000 1.374 135 I CB -0.332 37.669 38.000 0.002 0.000 1.057 135 I HN 0.159 nan 8.210 nan 0.000 0.413 136 F N 1.877 121.758 119.950 -0.115 0.000 2.051 136 F HA -0.292 4.235 4.527 -0.000 0.000 0.296 136 F C 2.450 178.182 175.800 -0.114 0.000 1.122 136 F CA 1.924 59.856 58.000 -0.113 0.000 1.201 136 F CB -0.404 38.520 39.000 -0.127 0.000 0.978 136 F HN 0.039 nan 8.300 nan 0.000 0.472 137 N N 0.790 119.587 118.700 0.161 0.000 2.061 137 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 137 N C 1.773 177.248 175.510 -0.059 0.000 1.030 137 N CA 2.066 55.143 53.050 0.046 0.000 0.856 137 N CB -0.369 38.140 38.487 0.037 0.000 1.023 137 N HN 0.516 nan 8.380 nan 0.000 0.424 138 E N -0.075 120.094 120.200 -0.052 0.000 2.051 138 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 138 E C 1.632 178.182 176.600 -0.083 0.000 0.991 138 E CA 0.929 57.296 56.400 -0.056 0.000 0.799 138 E CB -0.004 29.674 29.700 -0.038 0.000 0.748 138 E HN 0.394 nan 8.360 nan 0.000 0.449 139 E N 0.407 120.536 120.200 -0.119 0.000 2.158 139 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 139 E C 2.146 178.628 176.600 -0.197 0.000 0.982 139 E CA 0.354 56.669 56.400 -0.142 0.000 0.823 139 E CB -0.007 29.608 29.700 -0.142 0.000 0.766 139 E HN 0.222 nan 8.360 nan 0.000 0.468 140 L N 0.572 121.622 121.223 -0.288 0.000 2.141 140 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 140 L C 2.367 179.202 176.870 -0.059 0.000 1.094 140 L CA 1.024 55.700 54.840 -0.272 0.000 0.763 140 L CB -0.694 41.101 42.059 -0.441 0.000 0.908 140 L HN 0.129 nan 8.230 nan 0.000 0.437 141 I N -0.064 120.457 120.570 -0.082 0.000 2.202 141 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 141 I C 2.230 178.333 176.117 -0.023 0.000 1.091 141 I CA 0.884 62.163 61.300 -0.036 0.000 1.368 141 I CB -0.196 37.777 38.000 -0.046 0.000 1.058 141 I HN 0.317 nan 8.210 nan 0.000 0.410 142 N N 0.648 119.317 118.700 -0.052 0.000 2.069 142 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 142 N C 1.812 177.280 175.510 -0.070 0.000 1.031 142 N CA 1.219 54.237 53.050 -0.053 0.000 0.852 142 N CB -0.596 37.858 38.487 -0.055 0.000 1.018 142 N HN 0.122 nan 8.380 nan 0.000 0.423 143 L N 1.736 122.897 121.223 -0.104 0.000 1.997 143 L HA -0.206 4.134 4.340 -0.000 0.000 0.216 143 L C 2.201 178.943 176.870 -0.213 0.000 1.074 143 L CA 1.782 56.518 54.840 -0.174 0.000 0.763 143 L CB -1.356 40.545 42.059 -0.264 0.000 0.890 143 L HN 0.399 nan 8.230 nan 0.000 0.434 144 H N -1.011 117.986 119.070 -0.123 0.000 2.423 144 H HA -0.066 4.489 4.556 -0.000 0.000 0.297 144 H C 2.404 177.680 175.328 -0.087 0.000 1.075 144 H CA 1.218 57.209 56.048 -0.095 0.000 1.342 144 H CB 0.199 29.905 29.762 -0.094 0.000 1.395 144 H HN 0.358 nan 8.280 nan 0.000 0.530 145 R N -0.033 120.467 120.500 0.000 0.000 2.070 145 R HA -0.087 4.253 4.340 -0.000 0.000 0.233 145 R C 2.732 178.969 176.300 -0.105 0.000 1.137 145 R CA 1.085 57.157 56.100 -0.047 0.000 0.945 145 R CB -0.497 29.775 30.300 -0.047 0.000 0.845 145 R HN 0.261 nan 8.270 nan 0.000 0.430 146 G N 0.557 109.287 108.800 -0.116 0.000 2.418 146 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 146 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 146 G C 1.383 176.169 174.900 -0.189 0.000 1.158 146 G CA 0.792 45.796 45.100 -0.161 0.000 0.771 146 G HN 0.272 nan 8.290 nan 0.000 0.545 147 Q N 0.603 120.315 119.800 -0.148 0.000 2.124 147 Q HA 0.062 4.402 4.340 -0.000 0.000 0.202 147 Q C 2.527 178.460 176.000 -0.111 0.000 0.977 147 Q CA 2.026 57.752 55.803 -0.127 0.000 0.850 147 Q CB -0.865 27.793 28.738 -0.134 0.000 0.901 147 Q HN 0.312 nan 8.270 nan 0.000 0.429 148 G N 0.440 109.184 108.800 -0.094 0.000 2.418 148 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 148 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 148 G C 1.354 176.175 174.900 -0.131 0.000 1.158 148 G CA 0.860 45.925 45.100 -0.058 0.000 0.771 148 G HN 0.373 nan 8.290 nan 0.000 0.545 149 L N 0.019 121.058 121.223 -0.306 0.000 2.027 149 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 149 L C 2.595 178.926 176.870 -0.897 0.000 1.074 149 L CA 1.385 55.820 54.840 -0.676 0.000 0.745 149 L CB -0.370 41.172 42.059 -0.861 0.000 0.898 149 L HN 0.170 nan 8.230 nan 0.000 0.433 150 D N 0.474 120.533 120.400 -0.569 0.000 2.092 150 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 150 D C 2.176 178.441 176.300 -0.059 0.000 0.994 150 D CA 1.410 55.251 54.000 -0.264 0.000 0.828 150 D CB -0.022 40.709 40.800 -0.116 0.000 0.963 150 D HN 0.211 nan 8.370 nan 0.000 0.450 151 I N -0.532 120.010 120.570 -0.046 0.000 2.226 151 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 151 I C 2.108 178.285 176.117 0.100 0.000 1.100 151 I CA 0.956 62.273 61.300 0.029 0.000 1.374 151 I CB -0.331 37.689 38.000 0.035 0.000 1.057 151 I HN 0.122 nan 8.210 nan 0.000 0.413 152 Y N 0.884 121.196 120.300 0.020 0.000 2.145 152 Y HA -0.298 4.253 4.550 0.000 0.000 0.286 152 Y C 2.308 178.430 175.900 0.370 0.000 1.145 152 Y CA 1.762 59.993 58.100 0.218 0.000 1.148 152 Y CB -0.236 38.254 38.460 0.051 0.000 0.981 152 Y HN 0.113 nan 8.280 nan 0.000 0.507 153 W N 0.642 122.135 121.300 0.321 0.000 2.335 153 W HA -0.206 4.454 4.660 -0.000 0.000 0.311 153 W C 2.731 179.301 176.519 0.084 0.000 1.213 153 W CA 1.700 59.174 57.345 0.215 0.000 1.274 153 W CB -1.321 28.243 29.460 0.173 0.000 1.148 153 W HN 0.140 nan 8.180 nan 0.000 0.498 154 R N 0.493 121.169 120.500 0.294 0.000 2.066 154 R HA -0.146 4.193 4.340 -0.000 0.000 0.232 154 R C 1.467 177.750 176.300 -0.029 0.000 1.131 154 R CA 2.074 58.245 56.100 0.119 0.000 0.955 154 R CB -0.486 29.865 30.300 0.086 0.000 0.851 154 R HN -0.066 nan 8.270 nan 0.000 0.432 155 D N -0.810 119.510 120.400 -0.134 0.000 2.347 155 D HA -0.060 4.580 4.640 -0.000 0.000 0.215 155 D C 0.495 176.333 176.300 -0.769 0.000 0.976 155 D CA 0.829 54.575 54.000 -0.423 0.000 0.884 155 D CB 0.174 40.664 40.800 -0.515 0.000 0.915 155 D HN 0.239 nan 8.370 nan 0.000 0.526 156 F N -0.109 119.714 119.950 -0.211 0.000 2.688 156 F HA 0.237 4.764 4.527 -0.000 0.000 0.310 156 F C 0.533 176.290 175.800 -0.071 0.000 1.098 156 F CA -0.779 57.088 58.000 -0.221 0.000 1.228 156 F CB 0.168 38.849 39.000 -0.532 0.000 1.042 156 F HN -0.189 nan 8.300 nan 0.000 0.557 157 L N 4.090 125.336 121.223 0.039 0.000 2.543 157 L HA 0.057 4.397 4.340 -0.000 0.000 0.285 157 L C -1.217 175.672 176.870 0.032 0.000 1.236 157 L CA -0.518 54.354 54.840 0.054 0.000 0.871 157 L CB 0.297 42.367 42.059 0.019 0.000 1.121 157 L HN -0.100 nan 8.230 nan 0.000 0.501 158 P HA -0.001 nan 4.420 nan 0.000 0.254 158 P C 0.650 178.000 177.300 0.084 0.000 1.494 158 P CA 0.019 63.150 63.100 0.051 0.000 0.961 158 P CB 0.256 31.981 31.700 0.041 0.000 1.493 159 E N 0.772 121.050 120.200 0.129 0.000 2.114 159 E HA -0.133 4.217 4.350 -0.000 0.000 0.199 159 E C 0.162 176.850 176.600 0.147 0.000 1.008 159 E CA 1.003 57.498 56.400 0.158 0.000 0.810 159 E CB -0.032 29.813 29.700 0.241 0.000 0.739 159 E HN 0.328 nan 8.360 nan 0.000 0.456 160 I N 1.558 122.223 120.570 0.158 0.000 2.499 160 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 160 I C -0.783 175.288 176.117 -0.077 0.000 1.048 160 I CA -0.790 60.553 61.300 0.071 0.000 1.062 160 I CB 2.091 40.201 38.000 0.184 0.000 1.238 160 I HN -0.019 nan 8.210 nan 0.000 0.426 161 I N 7.898 128.391 120.570 -0.129 0.000 2.359 161 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 161 I C -2.047 173.883 176.117 -0.311 0.000 1.018 161 I CA -2.046 59.146 61.300 -0.180 0.000 1.173 161 I CB 0.797 38.755 38.000 -0.071 0.000 1.326 161 I HN 0.247 nan 8.210 nan 0.000 0.462 162 P HA 0.170 nan 4.420 nan 0.000 0.271 162 P C 0.069 177.165 177.300 -0.341 0.000 1.218 162 P CA 0.018 62.727 63.100 -0.651 0.000 0.780 162 P CB 0.762 31.669 31.700 -1.322 0.000 0.901 163 T N -1.841 112.576 114.554 -0.228 0.000 2.862 163 T HA 0.116 4.466 4.350 -0.000 0.000 0.276 163 T C 1.295 175.939 174.700 -0.093 0.000 0.974 163 T CA -0.471 61.543 62.100 -0.144 0.000 0.966 163 T CB 0.823 69.642 68.868 -0.081 0.000 1.072 163 T HN 0.491 nan 8.240 nan 0.000 0.538 164 Q N -0.178 119.568 119.800 -0.090 0.000 2.124 164 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 164 Q C 2.121 178.208 176.000 0.146 0.000 0.977 164 Q CA 1.840 57.621 55.803 -0.037 0.000 0.850 164 Q CB -0.126 28.559 28.738 -0.088 0.000 0.901 164 Q HN 0.909 nan 8.270 nan 0.000 0.429 165 E N -0.079 120.188 120.200 0.112 0.000 2.072 165 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 165 E C 2.004 178.705 176.600 0.169 0.000 0.985 165 E CA 1.154 57.642 56.400 0.146 0.000 0.801 165 E CB -0.083 29.677 29.700 0.100 0.000 0.750 165 E HN 0.441 nan 8.360 nan 0.000 0.452 166 M N -0.233 119.449 119.600 0.136 0.000 2.117 166 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 166 M C 2.245 178.767 176.300 0.369 0.000 1.065 166 M CA 1.567 56.990 55.300 0.205 0.000 1.114 166 M CB -0.452 32.185 32.600 0.062 0.000 1.361 166 M HN 0.246 nan 8.290 nan 0.000 0.408 167 Y N 1.346 121.762 120.300 0.193 0.000 2.114 167 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 167 Y C 1.947 178.013 175.900 0.277 0.000 1.143 167 Y CA 1.710 59.990 58.100 0.300 0.000 1.135 167 Y CB -0.283 38.282 38.460 0.176 0.000 0.980 167 Y HN 0.047 nan 8.280 nan 0.000 0.499 168 L N 0.409 121.874 121.223 0.404 0.000 2.079 168 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 168 L C 2.131 179.068 176.870 0.111 0.000 1.081 168 L CA 1.405 56.407 54.840 0.269 0.000 0.752 168 L CB -0.674 41.579 42.059 0.323 0.000 0.896 168 L HN 0.320 nan 8.230 nan 0.000 0.433 169 N N -0.412 118.367 118.700 0.131 0.000 2.142 169 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 169 N C 1.829 177.360 175.510 0.036 0.000 1.023 169 N CA 1.141 54.242 53.050 0.086 0.000 0.852 169 N CB -0.275 38.277 38.487 0.109 0.000 0.998 169 N HN 0.259 nan 8.380 nan 0.000 0.424 170 M N 0.929 120.558 119.600 0.048 0.000 2.117 170 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 170 M C 1.532 177.753 176.300 -0.132 0.000 1.065 170 M CA 1.242 56.499 55.300 -0.072 0.000 1.114 170 M CB -0.349 32.191 32.600 -0.101 0.000 1.361 170 M HN -0.117 nan 8.290 nan 0.000 0.408 171 V N 0.717 120.523 119.914 -0.180 0.000 2.427 171 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 171 V C 2.699 178.755 176.094 -0.063 0.000 1.051 171 V CA 1.316 63.525 62.300 -0.152 0.000 1.048 171 V CB -0.709 31.001 31.823 -0.189 0.000 0.666 171 V HN 0.457 nan 8.190 nan 0.000 0.456 172 M N -0.104 119.472 119.600 -0.040 0.000 2.149 172 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 172 M C 2.038 178.320 176.300 -0.029 0.000 1.064 172 M CA 1.651 56.935 55.300 -0.026 0.000 1.102 172 M CB -1.260 31.337 32.600 -0.006 0.000 1.369 172 M HN 0.474 nan 8.290 nan 0.000 0.408 173 N N -0.208 118.467 118.700 -0.042 0.000 2.124 173 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 173 N C 1.744 177.217 175.510 -0.062 0.000 1.045 173 N CA 0.971 53.990 53.050 -0.052 0.000 0.846 173 N CB -0.239 38.210 38.487 -0.063 0.000 1.020 173 N HN 0.354 nan 8.380 nan 0.000 0.432 174 K N 0.595 120.949 120.400 -0.076 0.000 2.002 174 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 174 K C 1.575 178.162 176.600 -0.022 0.000 1.048 174 K CA 1.658 57.901 56.287 -0.073 0.000 0.930 174 K CB 0.036 32.485 32.500 -0.085 0.000 0.714 174 K HN 0.132 nan 8.250 nan 0.000 0.438 175 T N -0.963 113.604 114.554 0.022 0.000 2.983 175 T HA 0.050 4.400 4.350 -0.000 0.000 0.250 175 T C 1.790 176.590 174.700 0.167 0.000 1.037 175 T CA 0.681 62.851 62.100 0.117 0.000 1.142 175 T CB -0.083 68.885 68.868 0.166 0.000 0.876 175 T HN 0.423 nan 8.240 nan 0.000 0.455 176 G N 1.298 110.140 108.800 0.070 0.000 2.448 176 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.219 176 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.219 176 G C 1.640 176.589 174.900 0.081 0.000 1.127 176 G CA 0.915 46.054 45.100 0.064 0.000 0.766 176 G HN 0.544 nan 8.290 nan 0.000 0.552 177 G N 1.087 109.900 108.800 0.021 0.000 2.553 177 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 177 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 177 G C 1.630 176.502 174.900 -0.045 0.000 1.195 177 G CA 0.907 45.986 45.100 -0.034 0.000 0.779 177 G HN 0.302 nan 8.290 nan 0.000 0.577 178 L N -0.447 120.740 121.223 -0.061 0.000 2.093 178 L HA 0.117 4.457 4.340 -0.000 0.000 0.208 178 L C 2.812 179.594 176.870 -0.147 0.000 1.085 178 L CA 1.312 56.066 54.840 -0.142 0.000 0.755 178 L CB -1.113 40.818 42.059 -0.214 0.000 0.904 178 L HN 0.209 nan 8.230 nan 0.000 0.435 179 F N 0.213 120.087 119.950 -0.126 0.000 2.095 179 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 179 F C 2.791 178.544 175.800 -0.078 0.000 1.104 179 F CA 1.456 59.385 58.000 -0.118 0.000 1.232 179 F CB -0.356 38.562 39.000 -0.137 0.000 0.987 179 F HN 0.039 nan 8.300 nan 0.000 0.475 180 R N -0.103 120.475 120.500 0.130 0.000 2.092 180 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 180 R C 2.299 178.611 176.300 0.019 0.000 1.119 180 R CA 1.090 57.227 56.100 0.061 0.000 0.970 180 R CB -0.731 29.588 30.300 0.032 0.000 0.864 180 R HN 0.334 nan 8.270 nan 0.000 0.440 181 L N 0.592 121.804 121.223 -0.019 0.000 2.012 181 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 181 L C 1.932 178.792 176.870 -0.017 0.000 1.073 181 L CA 1.670 56.484 54.840 -0.042 0.000 0.748 181 L CB -0.368 41.626 42.059 -0.108 0.000 0.891 181 L HN 0.205 nan 8.230 nan 0.000 0.431 182 T N 0.104 114.641 114.554 -0.029 0.000 2.708 182 T HA -0.219 4.131 4.350 -0.000 0.000 0.266 182 T C 1.712 176.417 174.700 0.009 0.000 1.037 182 T CA 1.608 63.696 62.100 -0.020 0.000 1.146 182 T CB -0.351 68.482 68.868 -0.058 0.000 0.865 182 T HN 0.214 nan 8.240 nan 0.000 0.435 183 L N 1.342 122.585 121.223 0.032 0.000 2.017 183 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 183 L C 2.497 179.389 176.870 0.036 0.000 1.073 183 L CA 1.700 56.569 54.840 0.049 0.000 0.745 183 L CB -0.535 41.578 42.059 0.089 0.000 0.894 183 L HN 0.082 nan 8.230 nan 0.000 0.432 184 R N -0.862 119.659 120.500 0.035 0.000 2.091 184 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 184 R C 2.279 178.593 176.300 0.024 0.000 1.136 184 R CA 1.717 57.835 56.100 0.030 0.000 0.959 184 R CB -0.577 29.737 30.300 0.023 0.000 0.856 184 R HN 0.393 nan 8.270 nan 0.000 0.437 185 L N 0.103 121.338 121.223 0.021 0.000 2.017 185 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 185 L C 2.553 179.432 176.870 0.016 0.000 1.073 185 L CA 1.434 56.287 54.840 0.021 0.000 0.745 185 L CB -0.344 41.732 42.059 0.027 0.000 0.894 185 L HN 0.259 nan 8.230 nan 0.000 0.432 186 M N -0.793 118.813 119.600 0.009 0.000 2.159 186 M HA -0.213 4.267 4.480 -0.000 0.000 0.263 186 M C 2.062 178.355 176.300 -0.013 0.000 1.063 186 M CA 1.683 56.979 55.300 -0.006 0.000 1.110 186 M CB -0.361 32.229 32.600 -0.017 0.000 1.374 186 M HN 0.199 nan 8.290 nan 0.000 0.411 187 E N 0.208 120.409 120.200 0.002 0.000 2.150 187 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 187 E C 2.019 178.650 176.600 0.052 0.000 0.985 187 E CA 1.039 57.455 56.400 0.026 0.000 0.814 187 E CB -0.041 29.691 29.700 0.054 0.000 0.752 187 E HN 0.502 nan 8.360 nan 0.000 0.466 188 A N 0.536 123.378 122.820 0.038 0.000 2.016 188 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 188 A C 1.953 179.561 177.584 0.041 0.000 1.162 188 A CA 0.666 52.727 52.037 0.040 0.000 0.662 188 A CB -0.118 18.900 19.000 0.030 0.000 0.812 188 A HN 0.121 nan 8.150 nan 0.000 0.450 189 L N -0.594 120.648 121.223 0.033 0.000 2.529 189 L HA 0.121 4.461 4.340 -0.000 0.000 0.223 189 L C 1.236 178.125 176.870 0.033 0.000 1.113 189 L CA -0.055 54.804 54.840 0.032 0.000 0.861 189 L CB 0.030 42.103 42.059 0.024 0.000 1.012 189 L HN 0.266 nan 8.230 nan 0.000 0.461 190 S N 1.487 117.210 115.700 0.037 0.000 2.544 190 S HA 0.056 4.526 4.470 -0.000 0.000 0.290 190 S C -0.889 173.759 174.600 0.081 0.000 1.276 190 S CA -1.056 57.172 58.200 0.048 0.000 1.075 190 S CB 0.645 63.878 63.200 0.055 0.000 0.849 190 S HN 0.102 nan 8.310 nan 0.000 0.494 191 P HA 0.027 nan 4.420 nan 0.000 0.226 191 P C 0.400 177.745 177.300 0.076 0.000 1.161 191 P CA 0.123 63.257 63.100 0.056 0.000 0.804 191 P CB -0.111 31.612 31.700 0.038 0.000 0.829 192 S N 0.428 116.199 115.700 0.118 0.000 2.546 192 S HA 0.063 4.533 4.470 -0.000 0.000 0.290 192 S C 1.262 175.920 174.600 0.098 0.000 1.262 192 S CA -0.222 58.072 58.200 0.157 0.000 1.083 192 S CB -0.262 63.107 63.200 0.282 0.000 0.859 192 S HN 0.093 nan 8.310 nan 0.000 0.495 193 S N 3.761 119.479 115.700 0.031 0.000 2.572 193 S HA -0.174 4.296 4.470 -0.000 0.000 0.241 193 S C 0.738 175.252 174.600 -0.143 0.000 1.130 193 S CA 1.021 59.210 58.200 -0.019 0.000 1.516 193 S CB -0.529 62.679 63.200 0.013 0.000 1.155 193 S HN 0.934 nan 8.310 nan 0.000 0.401 194 H N 1.852 120.797 119.070 -0.209 0.000 2.685 194 H HA 0.242 4.798 4.556 0.000 0.000 0.307 194 H C -0.320 174.835 175.328 -0.287 0.000 1.017 194 H CA -0.463 55.387 56.048 -0.330 0.000 1.237 194 H CB 0.054 29.711 29.762 -0.174 0.000 1.409 194 H HN 0.635 nan 8.280 nan 0.000 0.488 195 H N 3.251 122.291 119.070 -0.049 0.000 2.640 195 H HA 0.347 4.903 4.556 -0.000 0.000 0.312 195 H C 0.752 176.044 175.328 -0.059 0.000 1.110 195 H CA -0.089 55.943 56.048 -0.027 0.000 1.098 195 H CB 0.001 29.723 29.762 -0.067 0.000 1.485 195 H HN 0.833 nan 8.280 nan 0.000 0.526 196 G N 1.982 110.870 108.800 0.147 0.000 2.728 196 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.294 196 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.294 196 G C -0.111 174.763 174.900 -0.043 0.000 1.342 196 G CA -0.404 44.756 45.100 0.100 0.000 0.866 196 G HN 0.876 nan 8.290 nan 0.000 0.534 197 H N -0.647 118.522 119.070 0.165 0.000 2.913 197 H HA 0.464 5.020 4.556 -0.000 0.000 0.365 197 H C 1.001 176.369 175.328 0.068 0.000 1.155 197 H CA 0.435 56.541 56.048 0.098 0.000 1.417 197 H CB 0.390 30.206 29.762 0.090 0.000 1.386 197 H HN 0.895 nan 8.280 nan 0.000 0.614 198 S N 0.439 116.287 115.700 0.246 0.000 2.566 198 S HA 0.007 4.477 4.470 -0.000 0.000 0.280 198 S C 1.259 176.044 174.600 0.310 0.000 1.343 198 S CA -0.716 57.604 58.200 0.199 0.000 1.036 198 S CB -0.014 63.273 63.200 0.145 0.000 0.866 198 S HN 0.587 nan 8.310 nan 0.000 0.526 199 L N 4.748 126.108 121.223 0.228 0.000 2.653 199 L HA 0.147 4.487 4.340 -0.000 0.000 0.231 199 L C 1.698 178.729 176.870 0.268 0.000 1.153 199 L CA -0.133 54.879 54.840 0.286 0.000 0.933 199 L CB -0.184 42.011 42.059 0.226 0.000 1.175 199 L HN 0.524 nan 8.230 nan 0.000 0.473 200 V N 1.164 121.190 119.914 0.186 0.000 2.343 200 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 200 V C -0.116 176.042 176.094 0.106 0.000 1.051 200 V CA 1.983 64.359 62.300 0.126 0.000 1.036 200 V CB -1.003 30.873 31.823 0.088 0.000 0.654 200 V HN 0.368 nan 8.190 nan 0.000 0.451 201 P HA -0.179 nan 4.420 nan 0.000 0.216 201 P C 1.719 179.045 177.300 0.043 0.000 1.153 201 P CA 1.364 64.517 63.100 0.089 0.000 0.848 201 P CB -0.131 31.660 31.700 0.152 0.000 0.787 202 F N -0.078 119.879 119.950 0.011 0.000 2.134 202 F HA -0.171 4.357 4.527 0.000 0.000 0.299 202 F C 1.934 177.689 175.800 -0.074 0.000 1.097 202 F CA 1.314 59.298 58.000 -0.026 0.000 1.264 202 F CB -0.853 38.198 39.000 0.085 0.000 1.001 202 F HN -0.234 nan 8.300 nan 0.000 0.479 203 I N 0.679 121.173 120.570 -0.128 0.000 2.546 203 I HA -0.227 3.943 4.170 -0.000 0.000 0.255 203 I C 1.935 177.841 176.117 -0.352 0.000 1.163 203 I CA 1.330 62.476 61.300 -0.257 0.000 1.457 203 I CB -0.779 37.241 38.000 0.034 0.000 1.092 203 I HN 0.178 nan 8.210 nan 0.000 0.434 204 N N -0.337 118.228 118.700 -0.224 0.000 2.142 204 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 204 N C 1.760 177.080 175.510 -0.316 0.000 1.023 204 N CA 0.948 53.866 53.050 -0.219 0.000 0.852 204 N CB -0.135 38.283 38.487 -0.116 0.000 0.998 204 N HN 0.193 nan 8.380 nan 0.000 0.424 205 L N 0.799 121.807 121.223 -0.357 0.000 2.046 205 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 205 L C 1.830 178.426 176.870 -0.457 0.000 1.077 205 L CA 1.271 55.882 54.840 -0.383 0.000 0.747 205 L CB -0.527 41.278 42.059 -0.423 0.000 0.896 205 L HN 0.143 nan 8.230 nan 0.000 0.432 206 L N -0.226 120.607 121.223 -0.650 0.000 2.046 206 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 206 L C 2.436 178.858 176.870 -0.746 0.000 1.077 206 L CA 2.056 56.491 54.840 -0.674 0.000 0.747 206 L CB -1.429 40.150 42.059 -0.801 0.000 0.896 206 L HN 0.366 nan 8.230 nan 0.000 0.432 207 G N -0.732 107.446 108.800 -1.037 0.000 2.440 207 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 207 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 207 G C 1.660 176.412 174.900 -0.246 0.000 1.154 207 G CA 1.110 45.705 45.100 -0.841 0.000 0.767 207 G HN 0.425 nan 8.290 nan 0.000 0.552 208 I N 0.402 120.840 120.570 -0.220 0.000 2.179 208 I HA -0.130 4.040 4.170 -0.000 0.000 0.242 208 I C 2.679 178.754 176.117 -0.070 0.000 1.088 208 I CA 0.819 62.069 61.300 -0.083 0.000 1.357 208 I CB -0.212 37.746 38.000 -0.070 0.000 1.051 208 I HN 0.142 nan 8.210 nan 0.000 0.409 209 I N -0.228 120.262 120.570 -0.133 0.000 2.208 209 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 209 I C 2.638 178.721 176.117 -0.058 0.000 1.097 209 I CA 1.656 62.886 61.300 -0.116 0.000 1.363 209 I CB -0.481 37.433 38.000 -0.143 0.000 1.051 209 I HN 0.222 nan 8.210 nan 0.000 0.413 210 Y N 1.620 121.836 120.300 -0.141 0.000 2.097 210 Y HA -0.386 4.164 4.550 -0.000 0.000 0.282 210 Y C 2.730 178.636 175.900 0.009 0.000 1.152 210 Y CA 2.274 60.348 58.100 -0.044 0.000 1.136 210 Y CB -0.370 38.097 38.460 0.011 0.000 0.975 210 Y HN 0.112 nan 8.280 nan 0.000 0.498 211 Q N 0.538 120.385 119.800 0.079 0.000 2.084 211 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 211 Q C 2.104 178.110 176.000 0.011 0.000 0.978 211 Q CA 2.316 58.143 55.803 0.041 0.000 0.844 211 Q CB -0.519 28.315 28.738 0.159 0.000 0.898 211 Q HN 0.703 nan 8.270 nan 0.000 0.426 212 I N -0.331 120.235 120.570 -0.007 0.000 2.315 212 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 212 I C 2.540 178.610 176.117 -0.079 0.000 1.117 212 I CA 1.176 62.425 61.300 -0.086 0.000 1.404 212 I CB -0.296 37.492 38.000 -0.353 0.000 1.071 212 I HN 0.192 nan 8.210 nan 0.000 0.419 213 R N 0.950 121.383 120.500 -0.113 0.000 2.081 213 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 213 R C 2.176 178.448 176.300 -0.047 0.000 1.131 213 R CA 1.891 57.950 56.100 -0.067 0.000 0.960 213 R CB -0.287 29.946 30.300 -0.111 0.000 0.856 213 R HN 0.301 nan 8.270 nan 0.000 0.436 214 D N 0.698 120.988 120.400 -0.184 0.000 2.103 214 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 214 D C 1.131 177.403 176.300 -0.047 0.000 0.997 214 D CA 1.858 55.743 54.000 -0.192 0.000 0.833 214 D CB -0.309 40.293 40.800 -0.331 0.000 0.961 214 D HN 0.176 nan 8.370 nan 0.000 0.447 215 D N -0.925 119.487 120.400 0.020 0.000 2.116 215 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 215 D C 1.930 178.280 176.300 0.083 0.000 0.998 215 D CA 0.955 55.004 54.000 0.081 0.000 0.836 215 D CB -0.786 40.110 40.800 0.159 0.000 0.951 215 D HN 0.385 nan 8.370 nan 0.000 0.449 216 Y N 1.221 121.502 120.300 -0.032 0.000 2.114 216 Y HA -0.140 4.410 4.550 0.000 0.000 0.284 216 Y C 2.174 178.047 175.900 -0.046 0.000 1.143 216 Y CA 1.402 59.480 58.100 -0.036 0.000 1.135 216 Y CB -0.477 37.949 38.460 -0.057 0.000 0.980 216 Y HN -0.070 nan 8.280 nan 0.000 0.499 217 L N 0.551 121.726 121.223 -0.081 0.000 2.131 217 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 217 L C 2.498 179.268 176.870 -0.167 0.000 1.092 217 L CA 1.454 56.182 54.840 -0.186 0.000 0.759 217 L CB -0.786 41.224 42.059 -0.081 0.000 0.903 217 L HN 0.417 nan 8.230 nan 0.000 0.435 218 N N 0.781 119.417 118.700 -0.106 0.000 2.149 218 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 218 N C 1.799 177.258 175.510 -0.086 0.000 1.019 218 N CA 1.374 54.379 53.050 -0.075 0.000 0.857 218 N CB 0.151 38.620 38.487 -0.030 0.000 0.997 218 N HN 0.362 nan 8.380 nan 0.000 0.426 219 L N 0.033 121.178 121.223 -0.130 0.000 2.200 219 L HA 0.023 4.363 4.340 -0.000 0.000 0.200 219 L C 2.469 179.258 176.870 -0.133 0.000 1.072 219 L CA 0.467 55.235 54.840 -0.120 0.000 0.787 219 L CB -0.442 41.538 42.059 -0.130 0.000 0.957 219 L HN -0.027 nan 8.230 nan 0.000 0.459 220 K N 0.813 121.016 120.400 -0.327 0.000 2.057 220 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 220 K C 1.647 178.138 176.600 -0.181 0.000 1.049 220 K CA 1.560 57.636 56.287 -0.351 0.000 0.931 220 K CB -0.267 31.809 32.500 -0.707 0.000 0.714 220 K HN 0.180 nan 8.250 nan 0.000 0.440 221 D N -0.710 119.599 120.400 -0.152 0.000 2.178 221 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 221 D C 1.687 177.964 176.300 -0.039 0.000 0.980 221 D CA 0.903 54.843 54.000 -0.101 0.000 0.842 221 D CB -0.200 40.532 40.800 -0.114 0.000 0.948 221 D HN 0.228 nan 8.370 nan 0.000 0.472 222 F N 1.277 121.139 119.950 -0.146 0.000 2.187 222 F HA -0.093 4.434 4.527 -0.000 0.000 0.295 222 F C 2.514 178.264 175.800 -0.083 0.000 1.091 222 F CA 1.136 59.075 58.000 -0.102 0.000 1.308 222 F CB -0.065 38.894 39.000 -0.069 0.000 1.030 222 F HN -0.164 nan 8.300 nan 0.000 0.487 223 Q N 0.182 120.055 119.800 0.121 0.000 2.045 223 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 223 Q C 2.219 178.171 176.000 -0.078 0.000 0.991 223 Q CA 2.500 58.315 55.803 0.021 0.000 0.851 223 Q CB -0.220 28.508 28.738 -0.017 0.000 0.911 223 Q HN 0.475 nan 8.270 nan 0.000 0.418 224 M N -0.637 118.910 119.600 -0.087 0.000 2.117 224 M HA -0.056 4.424 4.480 -0.000 0.000 0.262 224 M C 1.179 177.405 176.300 -0.123 0.000 1.065 224 M CA 0.871 56.114 55.300 -0.094 0.000 1.114 224 M CB 0.201 32.750 32.600 -0.085 0.000 1.361 224 M HN 0.078 nan 8.290 nan 0.000 0.408 229 G N 0.150 108.793 108.800 -0.262 0.000 2.782 229 G HA2 0.513 4.473 3.960 -0.000 0.000 0.304 229 G HA3 0.513 4.473 3.960 -0.000 0.000 0.304 229 G C -1.096 173.650 174.900 -0.257 0.000 1.315 229 G CA -0.529 44.255 45.100 -0.527 0.000 0.791 229 G HN 0.093 nan 8.290 nan 0.000 0.519 230 F N -1.357 118.748 119.950 0.259 0.000 2.880 230 F HA 0.649 5.176 4.527 0.000 0.000 0.328 230 F C 1.114 176.793 175.800 -0.203 0.000 1.146 230 F CA -0.724 57.461 58.000 0.308 0.000 1.135 230 F CB -0.243 38.851 39.000 0.157 0.000 1.151 230 F HN 1.235 nan 8.300 nan 0.000 0.523 231 A N 1.097 123.905 122.820 -0.020 0.000 2.560 231 A HA -0.331 3.989 4.320 -0.000 0.000 0.299 231 A C 1.376 178.896 177.584 -0.105 0.000 1.484 231 A CA 1.154 53.053 52.037 -0.230 0.000 0.749 231 A CB -2.277 16.309 19.000 -0.691 0.000 1.072 231 A HN 0.541 nan 8.150 nan 0.000 0.426 232 E N 0.265 120.542 120.200 0.127 0.000 2.268 232 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 232 E C 1.217 177.819 176.600 0.003 0.000 0.995 232 E CA 1.503 57.942 56.400 0.066 0.000 0.836 232 E CB -0.050 29.726 29.700 0.128 0.000 0.763 232 E HN 0.692 nan 8.360 nan 0.000 0.491 233 D N -0.327 120.077 120.400 0.006 0.000 2.218 233 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 233 D C 1.702 177.985 176.300 -0.029 0.000 0.976 233 D CA 0.745 54.746 54.000 0.001 0.000 0.853 233 D CB -0.030 40.779 40.800 0.014 0.000 0.939 233 D HN 0.351 nan 8.370 nan 0.000 0.481 234 I N 0.348 120.875 120.570 -0.071 0.000 2.286 234 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 234 I C 2.151 178.225 176.117 -0.072 0.000 1.104 234 I CA 0.896 62.146 61.300 -0.083 0.000 1.397 234 I CB -0.311 37.608 38.000 -0.134 0.000 1.072 234 I HN -0.059 nan 8.210 nan 0.000 0.417 235 T N 0.457 114.964 114.554 -0.079 0.000 2.759 235 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 235 T C 1.643 176.312 174.700 -0.052 0.000 1.042 235 T CA 1.423 63.481 62.100 -0.069 0.000 1.140 235 T CB -0.237 68.583 68.868 -0.079 0.000 0.864 235 T HN 0.414 nan 8.240 nan 0.000 0.455 236 E N -0.073 120.104 120.200 -0.038 0.000 2.358 236 E HA 0.192 4.542 4.350 -0.000 0.000 0.195 236 E C 1.575 178.161 176.600 -0.023 0.000 1.010 236 E CA 0.334 56.718 56.400 -0.027 0.000 0.856 236 E CB -0.000 29.695 29.700 -0.008 0.000 0.795 236 E HN 0.512 nan 8.360 nan 0.000 0.504 237 G N 2.373 111.159 108.800 -0.023 0.000 2.136 237 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.242 237 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.242 237 G C 0.200 175.109 174.900 0.015 0.000 0.989 237 G CA 0.326 45.416 45.100 -0.017 0.000 0.682 237 G HN 0.215 nan 8.290 nan 0.000 0.522 238 K N 0.289 120.709 120.400 0.034 0.000 2.485 238 K HA 0.255 4.575 4.320 -0.000 0.000 0.277 238 K C 0.627 177.291 176.600 0.108 0.000 0.990 238 K CA -0.515 55.823 56.287 0.084 0.000 0.994 238 K CB 0.042 32.596 32.500 0.090 0.000 0.906 238 K HN 0.019 nan 8.250 nan 0.000 0.488 239 L N 5.240 126.574 121.223 0.185 0.000 2.423 239 L HA 0.059 4.399 4.340 -0.000 0.000 0.249 239 L C 0.537 177.562 176.870 0.259 0.000 1.276 239 L CA 0.394 55.346 54.840 0.187 0.000 1.199 239 L CB -1.024 41.188 42.059 0.255 0.000 1.407 239 L HN 0.686 nan 8.230 nan 0.000 0.410 240 S N -0.160 115.641 115.700 0.168 0.000 2.617 240 S HA 0.136 4.606 4.470 -0.000 0.000 0.259 240 S C 1.242 175.836 174.600 -0.010 0.000 1.301 240 S CA -0.373 57.942 58.200 0.191 0.000 0.984 240 S CB 0.740 64.012 63.200 0.119 0.000 0.954 240 S HN 0.361 nan 8.310 nan 0.000 0.572 241 F N 2.339 122.106 119.950 -0.305 0.000 2.095 241 F HA 0.098 4.625 4.527 -0.000 0.000 0.298 241 F C -1.102 174.527 175.800 -0.284 0.000 1.104 241 F CA 1.322 58.948 58.000 -0.622 0.000 1.232 241 F CB -1.378 37.302 39.000 -0.533 0.000 0.987 241 F HN 0.466 nan 8.300 nan 0.000 0.475 242 P HA -0.159 nan 4.420 nan 0.000 0.217 242 P C 2.083 179.327 177.300 -0.094 0.000 1.151 242 P CA 1.317 64.400 63.100 -0.027 0.000 0.828 242 P CB -0.042 31.695 31.700 0.063 0.000 0.788 243 I N -0.886 119.633 120.570 -0.085 0.000 2.226 243 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 243 I C 2.220 178.250 176.117 -0.146 0.000 1.100 243 I CA 1.455 62.700 61.300 -0.090 0.000 1.374 243 I CB -1.255 36.712 38.000 -0.055 0.000 1.057 243 I HN -0.140 nan 8.210 nan 0.000 0.413 244 V N 0.748 120.532 119.914 -0.216 0.000 2.343 244 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 244 V C 2.638 178.541 176.094 -0.319 0.000 1.051 244 V CA 2.062 64.194 62.300 -0.280 0.000 1.036 244 V CB -1.017 30.580 31.823 -0.377 0.000 0.654 244 V HN 0.502 nan 8.190 nan 0.000 0.451 245 H N 0.833 119.600 119.070 -0.505 0.000 2.321 245 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 245 H C 2.234 177.400 175.328 -0.270 0.000 1.087 245 H CA 2.083 57.836 56.048 -0.492 0.000 1.319 245 H CB -0.043 29.334 29.762 -0.641 0.000 1.379 245 H HN 0.369 nan 8.280 nan 0.000 0.501 246 A N 1.496 124.262 122.820 -0.089 0.000 1.902 246 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 246 A C 2.949 180.498 177.584 -0.058 0.000 1.181 246 A CA 1.326 53.327 52.037 -0.061 0.000 0.623 246 A CB -0.911 18.063 19.000 -0.043 0.000 0.818 246 A HN 0.443 nan 8.150 nan 0.000 0.443 247 L N -0.305 120.851 121.223 -0.110 0.000 2.046 247 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 247 L C 2.318 179.199 176.870 0.017 0.000 1.077 247 L CA 1.292 56.079 54.840 -0.089 0.000 0.747 247 L CB -0.531 41.426 42.059 -0.170 0.000 0.896 247 L HN 0.466 nan 8.230 nan 0.000 0.432 248 N N -0.522 118.112 118.700 -0.109 0.000 2.250 248 N HA -0.152 4.588 4.740 -0.000 0.000 0.181 248 N C 1.826 177.247 175.510 -0.149 0.000 1.017 248 N CA 1.017 53.987 53.050 -0.134 0.000 0.866 248 N CB -0.089 38.273 38.487 -0.209 0.000 0.985 248 N HN 0.209 nan 8.380 nan 0.000 0.429 249 F N 2.689 122.407 119.950 -0.387 0.000 2.075 249 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 249 F C 2.665 178.364 175.800 -0.168 0.000 1.113 249 F CA 1.934 59.717 58.000 -0.363 0.000 1.218 249 F CB -0.625 38.087 39.000 -0.481 0.000 0.984 249 F HN 0.024 nan 8.300 nan 0.000 0.472 250 T N -1.548 113.127 114.554 0.201 0.000 2.833 250 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 250 T C 1.976 176.663 174.700 -0.022 0.000 1.054 250 T CA 1.545 63.734 62.100 0.148 0.000 1.135 250 T CB -0.582 68.426 68.868 0.234 0.000 0.869 250 T HN 0.435 nan 8.240 nan 0.000 0.466 251 K N 1.581 121.953 120.400 -0.047 0.000 2.001 251 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 251 K C 2.545 179.027 176.600 -0.197 0.000 1.048 251 K CA 1.835 58.006 56.287 -0.195 0.000 0.932 251 K CB -0.664 31.718 32.500 -0.196 0.000 0.715 251 K HN 0.507 nan 8.250 nan 0.000 0.437 252 T N -1.181 113.243 114.554 -0.217 0.000 3.007 252 T HA 0.028 4.378 4.350 -0.000 0.000 0.270 252 T C 1.430 175.961 174.700 -0.282 0.000 1.107 252 T CA 0.645 62.603 62.100 -0.235 0.000 1.118 252 T CB 0.039 68.761 68.868 -0.243 0.000 0.889 252 T HN 0.077 nan 8.240 nan 0.000 0.506 253 K N 0.604 120.794 120.400 -0.350 0.000 2.374 253 K HA 0.321 4.641 4.320 -0.000 0.000 0.196 253 K C 1.628 178.117 176.600 -0.185 0.000 1.023 253 K CA 0.559 56.646 56.287 -0.334 0.000 1.103 253 K CB 0.152 32.341 32.500 -0.518 0.000 0.848 253 K HN 0.555 nan 8.250 nan 0.000 0.528 254 G N 2.140 110.846 108.800 -0.155 0.000 2.153 254 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 254 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 254 G C -0.075 174.786 174.900 -0.066 0.000 0.994 254 G CA 0.051 45.087 45.100 -0.108 0.000 0.698 254 G HN 0.420 nan 8.290 nan 0.000 0.521 255 Q N 0.729 120.504 119.800 -0.042 0.000 2.837 255 Q HA 0.306 4.646 4.340 -0.000 0.000 0.235 255 Q C 1.672 177.691 176.000 0.031 0.000 1.348 255 Q CA 0.346 56.160 55.803 0.019 0.000 0.990 255 Q CB 0.060 28.846 28.738 0.081 0.000 1.570 255 Q HN 0.424 nan 8.270 nan 0.000 0.575 256 T N 0.668 115.221 114.554 -0.001 0.000 2.684 256 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 256 T C 1.600 176.331 174.700 0.052 0.000 1.036 256 T CA 1.632 63.733 62.100 0.002 0.000 1.148 256 T CB 0.081 68.937 68.868 -0.020 0.000 0.863 256 T HN 0.486 nan 8.240 nan 0.000 0.436 257 E N 1.032 121.257 120.200 0.042 0.000 2.051 257 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 257 E C 2.314 178.951 176.600 0.062 0.000 0.991 257 E CA 1.314 57.742 56.400 0.046 0.000 0.799 257 E CB -0.200 29.519 29.700 0.032 0.000 0.748 257 E HN 0.441 nan 8.360 nan 0.000 0.449 258 Q N -1.126 118.718 119.800 0.072 0.000 2.084 258 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 258 Q C 2.034 178.084 176.000 0.084 0.000 0.978 258 Q CA 1.883 57.730 55.803 0.074 0.000 0.844 258 Q CB -0.447 28.346 28.738 0.091 0.000 0.898 258 Q HN 0.533 nan 8.270 nan 0.000 0.426 259 H N 0.342 119.418 119.070 0.010 0.000 2.319 259 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 259 H C 1.415 176.738 175.328 -0.010 0.000 1.092 259 H CA 2.033 58.078 56.048 -0.005 0.000 1.302 259 H CB -0.018 29.734 29.762 -0.016 0.000 1.373 259 H HN 0.323 nan 8.280 nan 0.000 0.497 260 N N -0.649 118.144 118.700 0.155 0.000 2.244 260 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 260 N C 1.701 177.214 175.510 0.004 0.000 1.016 260 N CA 0.834 53.931 53.050 0.078 0.000 0.866 260 N CB 0.029 38.566 38.487 0.083 0.000 0.980 260 N HN 0.403 nan 8.380 nan 0.000 0.430 261 E N 1.487 121.691 120.200 0.006 0.000 2.107 261 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 261 E C 1.723 178.303 176.600 -0.034 0.000 0.982 261 E CA 0.756 57.153 56.400 -0.007 0.000 0.809 261 E CB -0.072 29.633 29.700 0.008 0.000 0.756 261 E HN 0.311 nan 8.360 nan 0.000 0.459 262 I N 0.141 120.675 120.570 -0.059 0.000 2.179 262 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 262 I C 2.191 178.245 176.117 -0.104 0.000 1.088 262 I CA 0.977 62.224 61.300 -0.088 0.000 1.357 262 I CB -0.228 37.695 38.000 -0.129 0.000 1.051 262 I HN 0.171 nan 8.210 nan 0.000 0.409 263 L N -0.009 121.133 121.223 -0.134 0.000 2.056 263 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 263 L C 2.771 179.604 176.870 -0.062 0.000 1.078 263 L CA 1.233 56.007 54.840 -0.111 0.000 0.749 263 L CB -0.630 41.357 42.059 -0.120 0.000 0.901 263 L HN 0.208 nan 8.230 nan 0.000 0.433 264 R N 0.805 121.278 120.500 -0.044 0.000 2.083 264 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 264 R C 2.306 178.586 176.300 -0.033 0.000 1.137 264 R CA 1.667 57.750 56.100 -0.029 0.000 0.951 264 R CB -0.272 30.017 30.300 -0.017 0.000 0.851 264 R HN 0.295 nan 8.270 nan 0.000 0.434 265 I N 0.827 121.375 120.570 -0.036 0.000 2.226 265 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 265 I C 2.211 178.302 176.117 -0.044 0.000 1.100 265 I CA 1.105 62.383 61.300 -0.036 0.000 1.374 265 I CB -0.193 37.786 38.000 -0.034 0.000 1.057 265 I HN 0.230 nan 8.210 nan 0.000 0.413 266 L N 0.127 121.320 121.223 -0.050 0.000 2.046 266 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 266 L C 2.415 179.256 176.870 -0.047 0.000 1.077 266 L CA 1.358 56.169 54.840 -0.049 0.000 0.747 266 L CB -0.499 41.530 42.059 -0.050 0.000 0.896 266 L HN 0.270 nan 8.230 nan 0.000 0.432 267 L N -0.570 120.625 121.223 -0.046 0.000 2.376 267 L HA -0.158 4.182 4.340 -0.000 0.000 0.219 267 L C 2.274 179.118 176.870 -0.045 0.000 1.133 267 L CA 0.553 55.365 54.840 -0.047 0.000 0.816 267 L CB -0.244 41.789 42.059 -0.042 0.000 0.933 267 L HN 0.321 nan 8.230 nan 0.000 0.449 268 L N -0.731 120.468 121.223 -0.040 0.000 2.291 268 L HA -0.035 4.305 4.340 -0.000 0.000 0.214 268 L C 0.631 177.476 176.870 -0.040 0.000 1.120 268 L CA -0.002 54.816 54.840 -0.036 0.000 0.799 268 L CB -0.152 41.889 42.059 -0.030 0.000 0.925 268 L HN 0.241 nan 8.230 nan 0.000 0.446 269 R N 0.789 121.262 120.500 -0.046 0.000 3.205 269 R HA -0.154 4.186 4.340 -0.000 0.000 0.249 269 R C 0.187 176.460 176.300 -0.046 0.000 0.937 269 R CA 0.735 56.805 56.100 -0.049 0.000 0.641 269 R CB -2.889 27.381 30.300 -0.050 0.000 1.114 269 R HN 0.256 nan 8.270 nan 0.000 0.451 270 T N -1.740 112.786 114.554 -0.046 0.000 2.934 270 T HA 0.442 4.792 4.350 -0.000 0.000 0.283 270 T C 0.947 175.618 174.700 -0.047 0.000 1.005 270 T CA -0.111 61.965 62.100 -0.040 0.000 1.041 270 T CB 1.125 69.974 68.868 -0.031 0.000 1.042 270 T HN 0.247 nan 8.240 nan 0.000 0.505 271 S N 2.001 117.680 115.700 -0.035 0.000 2.578 271 S HA 0.170 4.640 4.470 -0.000 0.000 0.231 271 S C 0.166 174.766 174.600 0.001 0.000 0.994 271 S CA -0.483 57.698 58.200 -0.033 0.000 0.956 271 S CB 0.030 63.206 63.200 -0.039 0.000 0.870 271 S HN 0.800 nan 8.310 nan 0.000 0.494 272 D N 2.810 123.213 120.400 0.005 0.000 2.401 272 D HA 0.007 4.647 4.640 -0.000 0.000 0.254 272 D C 1.163 177.505 176.300 0.070 0.000 1.192 272 D CA 0.183 54.202 54.000 0.033 0.000 0.885 272 D CB 0.911 41.724 40.800 0.022 0.000 1.147 272 D HN 0.342 nan 8.370 nan 0.000 0.478 273 K N 3.503 123.984 120.400 0.135 0.000 2.097 273 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 273 K C 0.875 177.627 176.600 0.253 0.000 1.050 273 K CA 1.045 57.503 56.287 0.286 0.000 0.938 273 K CB 0.197 32.886 32.500 0.317 0.000 0.718 273 K HN 0.310 nan 8.250 nan 0.000 0.442 274 D N 1.131 121.615 120.400 0.140 0.000 2.149 274 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 274 D C 2.079 178.432 176.300 0.088 0.000 0.972 274 D CA 1.138 55.203 54.000 0.108 0.000 0.835 274 D CB 0.010 40.850 40.800 0.066 0.000 0.966 274 D HN 0.309 nan 8.370 nan 0.000 0.476 275 I N 1.174 121.780 120.570 0.060 0.000 2.315 275 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 275 I C 2.346 178.475 176.117 0.018 0.000 1.117 275 I CA 1.011 62.330 61.300 0.030 0.000 1.404 275 I CB -0.035 37.971 38.000 0.009 0.000 1.071 275 I HN -0.114 nan 8.210 nan 0.000 0.419 276 K N 0.169 120.572 120.400 0.006 0.000 2.148 276 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 276 K C 2.035 178.639 176.600 0.007 0.000 1.050 276 K CA 1.017 57.255 56.287 -0.082 0.000 0.942 276 K CB -0.143 32.178 32.500 -0.298 0.000 0.724 276 K HN 0.130 nan 8.250 nan 0.000 0.446 277 L N 2.093 123.420 121.223 0.174 0.000 2.109 277 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 277 L C 2.260 179.206 176.870 0.126 0.000 1.086 277 L CA 1.697 56.678 54.840 0.234 0.000 0.760 277 L CB -0.411 41.809 42.059 0.267 0.000 0.910 277 L HN 0.029 nan 8.230 nan 0.000 0.437 278 K N -0.730 119.723 120.400 0.089 0.000 2.020 278 K HA -0.254 4.066 4.320 -0.000 0.000 0.212 278 K C 2.154 178.788 176.600 0.055 0.000 1.050 278 K CA 2.133 58.461 56.287 0.069 0.000 0.929 278 K CB -0.463 32.064 32.500 0.046 0.000 0.714 278 K HN 0.274 nan 8.250 nan 0.000 0.443 279 L N 1.736 122.975 121.223 0.027 0.000 2.042 279 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 279 L C 2.081 178.953 176.870 0.003 0.000 1.076 279 L CA 1.572 56.414 54.840 0.004 0.000 0.749 279 L CB -0.359 41.684 42.059 -0.027 0.000 0.893 279 L HN 0.312 nan 8.230 nan 0.000 0.432 280 I N -0.714 119.861 120.570 0.009 0.000 2.208 280 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 280 I C 2.316 178.436 176.117 0.005 0.000 1.097 280 I CA 1.028 62.329 61.300 0.002 0.000 1.363 280 I CB -0.414 37.611 38.000 0.043 0.000 1.051 280 I HN 0.400 nan 8.210 nan 0.000 0.413 281 Q N 0.216 120.058 119.800 0.069 0.000 2.297 281 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 281 Q C 2.254 178.351 176.000 0.163 0.000 0.962 281 Q CA 1.145 57.033 55.803 0.142 0.000 0.879 281 Q CB -0.034 28.881 28.738 0.295 0.000 0.947 281 Q HN 0.595 nan 8.270 nan 0.000 0.462 282 I N 0.408 121.034 120.570 0.094 0.000 2.252 282 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 282 I C 2.010 178.131 176.117 0.007 0.000 1.102 282 I CA 0.869 62.212 61.300 0.072 0.000 1.385 282 I CB -0.159 37.864 38.000 0.039 0.000 1.064 282 I HN 0.148 nan 8.210 nan 0.000 0.414 283 L N 0.158 121.361 121.223 -0.033 0.000 2.275 283 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 283 L C 2.435 179.220 176.870 -0.141 0.000 1.119 283 L CA 0.919 55.709 54.840 -0.082 0.000 0.790 283 L CB -0.572 41.445 42.059 -0.070 0.000 0.919 283 L HN 0.266 nan 8.230 nan 0.000 0.443 284 E N 0.787 120.867 120.200 -0.201 0.000 2.033 284 E HA -0.127 4.223 4.350 -0.000 0.000 0.189 284 E C 1.835 178.147 176.600 -0.481 0.000 0.979 284 E CA 1.642 57.781 56.400 -0.436 0.000 0.802 284 E CB -0.113 29.128 29.700 -0.764 0.000 0.763 284 E HN 0.400 nan 8.360 nan 0.000 0.449 285 F N -0.681 119.252 119.950 -0.029 0.000 2.559 285 F HA 0.250 4.777 4.527 -0.000 0.000 0.286 285 F C 1.910 177.692 175.800 -0.031 0.000 1.108 285 F CA 0.529 58.515 58.000 -0.022 0.000 1.436 285 F CB 0.111 39.107 39.000 -0.007 0.000 1.130 285 F HN 0.069 nan 8.300 nan 0.000 0.584 286 D N -0.149 120.330 120.400 0.131 0.000 2.197 286 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 286 D C 2.075 178.335 176.300 -0.067 0.000 0.963 286 D CA 1.746 55.788 54.000 0.071 0.000 0.864 286 D CB 0.095 40.945 40.800 0.085 0.000 1.009 286 D HN 0.150 nan 8.370 nan 0.000 0.479 287 T N -3.327 111.090 114.554 -0.229 0.000 3.023 287 T HA 0.121 4.471 4.350 -0.000 0.000 0.253 287 T C 0.475 174.751 174.700 -0.706 0.000 1.038 287 T CA -0.106 61.565 62.100 -0.714 0.000 0.962 287 T CB -0.018 68.582 68.868 -0.447 0.000 1.018 287 T HN 0.075 nan 8.240 nan 0.000 0.521 288 N N 1.208 119.704 118.700 -0.339 0.000 2.708 288 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 288 N C 0.825 176.184 175.510 -0.252 0.000 1.097 288 N CA 0.935 53.846 53.050 -0.232 0.000 0.710 288 N CB -1.871 36.518 38.487 -0.162 0.000 1.032 288 N HN 0.477 nan 8.380 nan 0.000 0.551 289 S N -0.014 115.528 115.700 -0.262 0.000 2.402 289 S HA 0.068 4.538 4.470 -0.000 0.000 0.229 289 S C 2.064 176.586 174.600 -0.130 0.000 1.021 289 S CA 0.579 58.585 58.200 -0.324 0.000 0.974 289 S CB 0.207 63.349 63.200 -0.097 0.000 0.800 289 S HN 0.385 nan 8.310 nan 0.000 0.484 290 L N 1.039 122.228 121.223 -0.056 0.000 2.027 290 L HA -0.068 4.272 4.340 -0.000 0.000 0.206 290 L C 2.828 179.757 176.870 0.099 0.000 1.074 290 L CA 1.229 56.124 54.840 0.091 0.000 0.745 290 L CB -0.747 41.332 42.059 0.032 0.000 0.898 290 L HN 0.316 nan 8.230 nan 0.000 0.433 291 A N -0.660 122.159 122.820 -0.001 0.000 1.930 291 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 291 A C 2.207 179.775 177.584 -0.027 0.000 1.175 291 A CA 1.413 53.441 52.037 -0.015 0.000 0.627 291 A CB -0.884 18.101 19.000 -0.026 0.000 0.815 291 A HN 0.480 nan 8.150 nan 0.000 0.443 292 Y N 1.178 121.373 120.300 -0.176 0.000 2.181 292 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 292 Y C 2.600 178.469 175.900 -0.051 0.000 1.146 292 Y CA 2.394 60.390 58.100 -0.172 0.000 1.164 292 Y CB -0.498 37.650 38.460 -0.521 0.000 0.982 292 Y HN 0.305 nan 8.280 nan 0.000 0.515 293 T N 0.593 115.175 114.554 0.047 0.000 2.777 293 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 293 T C 1.866 176.400 174.700 -0.277 0.000 1.040 293 T CA 1.611 63.734 62.100 0.038 0.000 1.141 293 T CB -0.256 68.722 68.868 0.182 0.000 0.868 293 T HN 0.291 nan 8.240 nan 0.000 0.444 294 K N 1.336 121.494 120.400 -0.404 0.000 2.057 294 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 294 K C 2.331 178.746 176.600 -0.307 0.000 1.049 294 K CA 1.307 57.261 56.287 -0.554 0.000 0.931 294 K CB -0.232 32.041 32.500 -0.378 0.000 0.714 294 K HN 0.251 nan 8.250 nan 0.000 0.440 295 N N -0.007 118.563 118.700 -0.216 0.000 2.188 295 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 295 N C 1.864 177.258 175.510 -0.192 0.000 1.018 295 N CA 0.984 53.926 53.050 -0.181 0.000 0.858 295 N CB -0.128 38.267 38.487 -0.154 0.000 0.989 295 N HN 0.188 nan 8.380 nan 0.000 0.426 296 F N 1.614 121.328 119.950 -0.393 0.000 2.102 296 F HA -0.037 4.490 4.527 0.000 0.000 0.298 296 F C 2.273 177.877 175.800 -0.326 0.000 1.105 296 F CA 1.074 58.851 58.000 -0.372 0.000 1.239 296 F CB -0.155 38.607 39.000 -0.396 0.000 0.991 296 F HN -0.026 nan 8.300 nan 0.000 0.474 297 I N 0.333 120.811 120.570 -0.153 0.000 2.142 297 I HA -0.377 3.793 4.170 -0.000 0.000 0.240 297 I C 2.023 178.013 176.117 -0.213 0.000 1.078 297 I CA 2.008 63.181 61.300 -0.212 0.000 1.343 297 I CB -0.777 37.057 38.000 -0.276 0.000 1.046 297 I HN 0.192 nan 8.210 nan 0.000 0.405 298 N N 0.124 118.703 118.700 -0.202 0.000 2.094 298 N HA -0.261 4.479 4.740 -0.000 0.000 0.191 298 N C 1.883 177.294 175.510 -0.165 0.000 1.023 298 N CA 1.185 54.139 53.050 -0.159 0.000 0.857 298 N CB -0.116 38.289 38.487 -0.137 0.000 1.013 298 N HN 0.432 nan 8.380 nan 0.000 0.426 299 Q N 0.571 120.240 119.800 -0.219 0.000 2.084 299 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 299 Q C 2.175 178.024 176.000 -0.251 0.000 0.978 299 Q CA 1.004 56.663 55.803 -0.240 0.000 0.844 299 Q CB -0.074 28.462 28.738 -0.336 0.000 0.898 299 Q HN 0.439 nan 8.270 nan 0.000 0.426 300 L N -0.343 120.693 121.223 -0.311 0.000 2.017 300 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 300 L C 2.342 179.106 176.870 -0.177 0.000 1.073 300 L CA 0.822 55.499 54.840 -0.273 0.000 0.745 300 L CB -0.477 41.416 42.059 -0.276 0.000 0.894 300 L HN 0.101 nan 8.230 nan 0.000 0.432 301 V N 0.062 119.889 119.914 -0.145 0.000 2.407 301 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 301 V C 2.099 178.165 176.094 -0.048 0.000 1.055 301 V CA 1.616 63.865 62.300 -0.085 0.000 1.049 301 V CB -0.668 31.110 31.823 -0.075 0.000 0.662 301 V HN 0.492 nan 8.190 nan 0.000 0.455 302 N N -0.298 118.365 118.700 -0.063 0.000 2.381 302 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 302 N C 1.692 177.203 175.510 0.002 0.000 1.025 302 N CA 1.082 54.114 53.050 -0.029 0.000 0.888 302 N CB -0.293 38.168 38.487 -0.044 0.000 0.965 302 N HN 0.447 nan 8.380 nan 0.000 0.438 303 M N -0.161 119.430 119.600 -0.016 0.000 2.358 303 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 303 M C 1.487 177.881 176.300 0.158 0.000 1.064 303 M CA 1.109 56.439 55.300 0.051 0.000 1.093 303 M CB 0.015 32.587 32.600 -0.046 0.000 1.401 303 M HN 0.090 nan 8.290 nan 0.000 0.440 304 I N -1.121 119.514 120.570 0.109 0.000 2.927 304 I HA -0.140 4.030 4.170 -0.000 0.000 0.268 304 I C 2.058 178.256 176.117 0.136 0.000 1.153 304 I CA 0.623 62.035 61.300 0.185 0.000 1.459 304 I CB -0.139 37.974 38.000 0.189 0.000 1.149 304 I HN 0.106 nan 8.210 nan 0.000 0.443 305 K N 0.863 121.314 120.400 0.084 0.000 2.283 305 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 305 K C 0.911 177.542 176.600 0.051 0.000 1.048 305 K CA 0.855 57.179 56.287 0.061 0.000 0.948 305 K CB 0.043 32.566 32.500 0.038 0.000 0.742 305 K HN 0.252 nan 8.250 nan 0.000 0.458 306 N N 0.996 119.729 118.700 0.056 0.000 2.214 306 N HA -0.052 4.688 4.740 -0.000 0.000 0.214 306 N C -0.377 175.161 175.510 0.047 0.000 1.132 306 N CA 0.303 53.378 53.050 0.041 0.000 0.856 306 N CB 0.555 39.059 38.487 0.029 0.000 1.020 306 N HN 0.086 nan 8.380 nan 0.000 0.509 307 D N 0.519 120.964 120.400 0.076 0.000 2.885 307 D HA 0.063 4.703 4.640 -0.000 0.000 0.234 307 D C 1.120 177.428 176.300 0.015 0.000 1.129 307 D CA -0.072 53.961 54.000 0.056 0.000 0.991 307 D CB -0.497 40.392 40.800 0.148 0.000 1.137 307 D HN 0.006 nan 8.370 nan 0.000 0.459 308 N N 0.752 119.454 118.700 0.004 0.000 2.094 308 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 308 N C 0.884 176.387 175.510 -0.012 0.000 1.023 308 N CA 1.163 54.211 53.050 -0.002 0.000 0.857 308 N CB 0.177 38.661 38.487 -0.004 0.000 1.013 308 N HN 0.376 nan 8.380 nan 0.000 0.426 309 E N 0.110 120.292 120.200 -0.030 0.000 2.463 309 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 309 E C -0.401 176.180 176.600 -0.031 0.000 1.083 309 E CA -0.130 56.249 56.400 -0.035 0.000 0.872 309 E CB -0.127 29.542 29.700 -0.053 0.000 0.966 309 E HN 0.320 nan 8.360 nan 0.000 0.491 310 N N 1.855 120.542 118.700 -0.021 0.000 2.714 310 N HA -0.224 4.516 4.740 -0.000 0.000 0.252 310 N C 0.753 176.277 175.510 0.024 0.000 1.014 310 N CA 1.279 54.339 53.050 0.017 0.000 0.735 310 N CB -0.917 37.598 38.487 0.046 0.000 0.924 310 N HN 0.545 nan 8.380 nan 0.000 0.540 311 K N -1.680 118.605 120.400 -0.192 0.000 2.366 311 K HA -0.063 4.257 4.320 -0.000 0.000 0.198 311 K C 1.091 177.385 176.600 -0.511 0.000 1.044 311 K CA 0.794 56.845 56.287 -0.393 0.000 0.973 311 K CB 0.049 32.236 32.500 -0.522 0.000 0.767 311 K HN 0.435 nan 8.250 nan 0.000 0.475 312 Y N 1.313 121.590 120.300 -0.038 0.000 2.439 312 Y HA 0.239 4.789 4.550 0.000 0.000 0.281 312 Y C 1.141 177.083 175.900 0.071 0.000 1.145 312 Y CA -1.063 57.068 58.100 0.051 0.000 1.252 312 Y CB 0.224 38.773 38.460 0.148 0.000 1.271 312 Y HN -0.193 nan 8.280 nan 0.000 0.516 313 L N 3.191 124.480 121.223 0.110 0.000 2.492 313 L HA 0.030 4.370 4.340 -0.000 0.000 0.280 313 L C -1.837 174.999 176.870 -0.057 0.000 1.240 313 L CA -1.829 52.890 54.840 -0.202 0.000 0.831 313 L CB -0.066 41.925 42.059 -0.114 0.000 1.100 313 L HN -0.011 nan 8.230 nan 0.000 0.505 330 L N 1.278 122.582 121.223 0.136 0.000 2.217 330 L HA 0.061 4.401 4.340 -0.000 0.000 0.211 330 L C 2.161 179.145 176.870 0.191 0.000 1.107 330 L CA 0.784 55.730 54.840 0.176 0.000 0.783 330 L CB -0.251 41.891 42.059 0.138 0.000 0.919 330 L HN 0.172 nan 8.230 nan 0.000 0.442 331 L N -1.356 119.965 121.223 0.163 0.000 2.072 331 L HA -0.233 4.107 4.340 -0.000 0.000 0.205 331 L C 2.669 179.645 176.870 0.176 0.000 1.079 331 L CA 1.172 56.103 54.840 0.152 0.000 0.752 331 L CB -0.523 41.611 42.059 0.125 0.000 0.906 331 L HN 0.220 nan 8.230 nan 0.000 0.436 332 Y N 0.982 121.318 120.300 0.061 0.000 2.128 332 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 332 Y C 2.355 178.299 175.900 0.074 0.000 1.154 332 Y CA 1.524 59.637 58.100 0.022 0.000 1.149 332 Y CB -0.320 38.102 38.460 -0.063 0.000 0.976 332 Y HN 0.011 nan 8.280 nan 0.000 0.505 333 I N 0.044 120.629 120.570 0.025 0.000 2.208 333 I HA -0.366 3.804 4.170 -0.000 0.000 0.245 333 I C 2.392 178.532 176.117 0.038 0.000 1.097 333 I CA 1.732 63.033 61.300 0.001 0.000 1.363 333 I CB -0.462 37.625 38.000 0.145 0.000 1.051 333 I HN 0.270 nan 8.210 nan 0.000 0.413 334 I N 0.591 121.208 120.570 0.078 0.000 2.264 334 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 334 I C 1.625 177.770 176.117 0.046 0.000 1.111 334 I CA 1.388 62.725 61.300 0.061 0.000 1.382 334 I CB -0.504 37.537 38.000 0.069 0.000 1.060 334 I HN 0.285 nan 8.210 nan 0.000 0.418 335 D N -0.665 119.783 120.400 0.080 0.000 2.355 335 D HA -0.053 4.587 4.640 -0.000 0.000 0.218 335 D C 1.195 177.510 176.300 0.025 0.000 1.004 335 D CA 0.967 55.023 54.000 0.092 0.000 0.880 335 D CB -0.059 40.857 40.800 0.193 0.000 0.911 335 D HN 0.551 nan 8.370 nan 0.000 0.528 336 H N -0.205 118.743 119.070 -0.202 0.000 2.567 336 H HA 0.106 4.662 4.556 0.000 0.000 0.267 336 H C 1.385 176.624 175.328 -0.148 0.000 1.148 336 H CA -0.408 55.502 56.048 -0.230 0.000 1.031 336 H CB 1.001 30.550 29.762 -0.356 0.000 1.691 336 H HN -0.047 nan 8.280 nan 0.000 0.588 337 L N 0.881 122.124 121.223 0.034 0.000 2.127 337 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 337 L C 2.071 179.042 176.870 0.169 0.000 1.089 337 L CA 1.441 56.360 54.840 0.131 0.000 0.757 337 L CB -0.398 41.745 42.059 0.141 0.000 0.899 337 L HN 0.097 nan 8.230 nan 0.000 0.434 338 S N -0.661 115.037 115.700 -0.004 0.000 2.469 338 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 338 S C 1.344 175.902 174.600 -0.070 0.000 0.998 338 S CA 0.885 59.047 58.200 -0.063 0.000 0.957 338 S CB -0.319 62.800 63.200 -0.135 0.000 0.764 338 S HN 0.589 nan 8.310 nan 0.000 0.514 339 E N 0.498 120.579 120.200 -0.198 0.000 2.465 339 E HA 0.205 4.555 4.350 -0.000 0.000 0.191 339 E C 0.119 176.527 176.600 -0.320 0.000 1.053 339 E CA -0.137 55.990 56.400 -0.455 0.000 0.869 339 E CB 0.122 29.153 29.700 -1.116 0.000 0.977 339 E HN 0.430 nan 8.360 nan 0.000 0.483 340 L N 0.000 121.213 121.223 -0.017 0.000 2.949 340 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 340 L CA 0.000 54.849 54.840 0.015 0.000 0.813 340 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502