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 3nn1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKRKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.574 177.584 -0.017 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 2 D N 0.977 121.367 120.400 -0.016 0.000 2.309 2 D HA -0.153 4.485 4.640 -0.003 0.000 0.212 2 D C 1.662 177.946 176.300 -0.026 0.000 0.968 2 D CA 1.435 55.425 54.000 -0.017 0.000 0.882 2 D CB -0.211 40.583 40.800 -0.011 0.000 0.918 2 D HN 0.538 nan 8.370 nan 0.000 0.503 3 R N 0.564 121.045 120.500 -0.031 0.000 2.096 3 R HA -0.203 4.135 4.340 -0.003 0.000 0.240 3 R C 2.139 178.402 176.300 -0.062 0.000 1.139 3 R CA 1.724 57.796 56.100 -0.047 0.000 0.952 3 R CB -0.437 29.839 30.300 -0.039 0.000 0.854 3 R HN 0.144 nan 8.270 nan 0.000 0.436 4 E N 1.009 121.182 120.200 -0.044 0.000 2.085 4 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 4 E C 1.635 178.205 176.600 -0.050 0.000 0.994 4 E CA 1.599 57.973 56.400 -0.043 0.000 0.801 4 E CB 0.004 29.690 29.700 -0.023 0.000 0.743 4 E HN 0.428 nan 8.360 nan 0.000 0.453 5 K N 0.156 120.533 120.400 -0.040 0.000 2.002 5 K HA -0.087 4.231 4.320 -0.003 0.000 0.209 5 K C 2.488 179.059 176.600 -0.050 0.000 1.048 5 K CA 1.320 57.587 56.287 -0.035 0.000 0.930 5 K CB -0.209 32.279 32.500 -0.020 0.000 0.714 5 K HN 0.161 nan 8.250 nan 0.000 0.438 6 L N 0.959 122.146 121.223 -0.060 0.000 2.079 6 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 6 L C 2.118 178.867 176.870 -0.202 0.000 1.081 6 L CA 0.693 55.488 54.840 -0.074 0.000 0.752 6 L CB -0.317 41.715 42.059 -0.044 0.000 0.896 6 L HN 0.226 nan 8.230 nan 0.000 0.433 7 L N -0.537 120.535 121.223 -0.253 0.000 2.395 7 L HA -0.057 4.281 4.340 -0.003 0.000 0.218 7 L C 2.234 179.005 176.870 -0.165 0.000 1.130 7 L CA 1.918 56.560 54.840 -0.330 0.000 0.826 7 L CB -1.155 40.765 42.059 -0.230 0.000 0.941 7 L HN 0.514 nan 8.230 nan 0.000 0.451 8 T N -5.701 108.794 114.554 -0.099 0.000 2.980 8 T HA 0.150 4.498 4.350 -0.003 0.000 0.252 8 T C 0.714 175.390 174.700 -0.040 0.000 0.962 8 T CA -0.393 61.675 62.100 -0.055 0.000 0.932 8 T CB 0.590 69.439 68.868 -0.033 0.000 1.188 8 T HN 0.100 nan 8.240 nan 0.000 0.500 9 E N 2.854 123.033 120.200 -0.036 0.000 2.373 9 E HA 0.435 4.783 4.350 -0.003 0.000 0.263 9 E C 0.009 176.594 176.600 -0.025 0.000 1.073 9 E CA -0.385 56.000 56.400 -0.024 0.000 0.894 9 E CB 1.031 30.721 29.700 -0.016 0.000 1.008 9 E HN 0.560 nan 8.360 nan 0.000 0.420 10 S N 0.447 116.130 115.700 -0.029 0.000 2.603 10 S HA 0.427 4.895 4.470 -0.003 0.000 0.268 10 S C 1.066 175.639 174.600 -0.046 0.000 1.317 10 S CA -0.175 58.000 58.200 -0.042 0.000 1.012 10 S CB 1.202 64.372 63.200 -0.050 0.000 0.926 10 S HN 0.880 nan 8.310 nan 0.000 0.539 11 G N -0.296 108.456 108.800 -0.080 0.000 2.143 11 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.249 11 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.249 11 G C -0.078 174.750 174.900 -0.119 0.000 0.981 11 G CA 0.029 45.066 45.100 -0.104 0.000 0.665 11 G HN 1.107 nan 8.290 nan 0.000 0.528 12 V N 0.739 120.602 119.914 -0.083 0.000 2.472 12 V HA 0.552 4.670 4.120 -0.003 0.000 0.290 12 V C 0.270 176.334 176.094 -0.050 0.000 1.037 12 V CA -1.068 61.240 62.300 0.013 0.000 0.908 12 V CB 1.150 33.036 31.823 0.104 0.000 0.985 12 V HN 0.224 nan 8.190 nan 0.000 0.454 13 Y N 2.254 122.639 120.300 0.141 0.000 2.359 13 Y HA 0.539 5.087 4.550 -0.003 0.000 0.334 13 Y C 0.986 176.930 175.900 0.073 0.000 1.058 13 Y CA 0.159 58.334 58.100 0.125 0.000 1.244 13 Y CB 1.111 39.599 38.460 0.046 0.000 1.187 13 Y HN 0.713 nan 8.280 nan 0.000 0.510 14 G N 1.966 110.845 108.800 0.132 0.000 2.372 14 G HA2 0.537 4.495 3.960 -0.003 0.000 0.323 14 G HA3 0.537 4.495 3.960 -0.003 0.000 0.323 14 G C -0.925 173.774 174.900 -0.334 0.000 1.152 14 G CA -0.549 44.312 45.100 -0.398 0.000 0.906 14 G HN 0.486 nan 8.290 nan 0.000 0.460 15 T N 1.506 115.785 114.554 -0.457 0.000 2.841 15 T HA 0.503 4.851 4.350 -0.003 0.000 0.283 15 T C -1.186 173.185 174.700 -0.547 0.000 1.000 15 T CA -0.130 61.836 62.100 -0.225 0.000 0.977 15 T CB 1.023 69.920 68.868 0.049 0.000 0.979 15 T HN 0.271 nan 8.240 nan 0.000 0.446 16 F N 2.127 121.918 119.950 -0.265 0.000 2.403 16 F HA 0.649 5.175 4.527 -0.003 0.000 0.355 16 F C 0.362 176.035 175.800 -0.213 0.000 1.119 16 F CA -0.942 56.922 58.000 -0.226 0.000 1.007 16 F CB 1.209 40.055 39.000 -0.256 0.000 1.194 16 F HN 0.621 nan 8.300 nan 0.000 0.443 17 A N 2.587 125.381 122.820 -0.043 0.000 2.291 17 A HA 0.766 5.084 4.320 -0.003 0.000 0.311 17 A C -0.366 177.000 177.584 -0.364 0.000 1.224 17 A CA -0.500 51.417 52.037 -0.200 0.000 0.821 17 A CB 0.664 19.668 19.000 0.007 0.000 1.172 17 A HN 0.578 nan 8.150 nan 0.000 0.494 18 T N 2.188 116.398 114.554 -0.573 0.000 2.855 18 T HA 0.732 5.080 4.350 -0.003 0.000 0.281 18 T C -1.033 173.209 174.700 -0.762 0.000 1.007 18 T CA 0.110 61.946 62.100 -0.440 0.000 1.009 18 T CB 0.449 69.191 68.868 -0.212 0.000 0.983 18 T HN 0.370 nan 8.240 nan 0.000 0.455 19 F N 1.161 121.067 119.950 -0.075 0.000 2.578 19 F HA 0.517 5.042 4.527 -0.003 0.000 0.311 19 F C 0.095 175.845 175.800 -0.083 0.000 1.094 19 F CA -0.997 56.951 58.000 -0.086 0.000 0.923 19 F CB 2.268 41.199 39.000 -0.114 0.000 1.230 19 F HN 0.340 nan 8.300 nan 0.000 0.450 20 Q N 2.354 122.213 119.800 0.099 0.000 2.365 20 Q HA 0.601 4.939 4.340 -0.003 0.000 0.269 20 Q C -1.130 174.842 176.000 -0.047 0.000 1.061 20 Q CA -1.304 54.522 55.803 0.039 0.000 0.816 20 Q CB 2.322 31.092 28.738 0.053 0.000 1.325 20 Q HN 0.728 nan 8.270 nan 0.000 0.446 21 M N 3.378 122.911 119.600 -0.111 0.000 2.200 21 M HA 0.170 4.648 4.480 -0.003 0.000 0.355 21 M C -0.964 175.278 176.300 -0.097 0.000 1.283 21 M CA 0.114 55.268 55.300 -0.244 0.000 1.124 21 M CB 0.522 32.871 32.600 -0.419 0.000 1.625 21 M HN 0.490 nan 8.290 nan 0.000 0.463 22 D N 3.251 123.612 120.400 -0.064 0.000 2.478 22 D HA -0.066 4.572 4.640 -0.003 0.000 0.234 22 D C 0.730 177.103 176.300 0.121 0.000 1.154 22 D CA 0.589 54.605 54.000 0.026 0.000 0.874 22 D CB 0.349 41.239 40.800 0.150 0.000 1.198 22 D HN 0.739 nan 8.370 nan 0.000 0.455 23 H N 0.126 119.340 119.070 0.240 0.000 2.457 23 H HA -0.122 4.432 4.556 -0.003 0.000 0.294 23 H C 1.373 176.902 175.328 0.335 0.000 1.064 23 H CA 1.101 57.359 56.048 0.351 0.000 1.330 23 H CB 0.402 30.331 29.762 0.279 0.000 1.395 23 H HN 0.438 nan 8.280 nan 0.000 0.541 24 D N 0.310 120.918 120.400 0.347 0.000 2.312 24 D HA -0.222 4.416 4.640 -0.003 0.000 0.211 24 D C 1.946 178.337 176.300 0.152 0.000 0.964 24 D CA 0.314 54.467 54.000 0.254 0.000 0.877 24 D CB -0.980 39.952 40.800 0.219 0.000 0.924 24 D HN 0.553 nan 8.370 nan 0.000 0.515 25 W N 1.015 122.218 121.300 -0.162 0.000 2.308 25 W HA -0.257 4.401 4.660 -0.003 0.000 0.301 25 W C 0.762 177.031 176.519 -0.417 0.000 1.220 25 W CA 1.275 58.299 57.345 -0.534 0.000 1.240 25 W CB -0.590 28.432 29.460 -0.730 0.000 1.142 25 W HN 0.119 nan 8.180 nan 0.000 0.521 26 W N 0.797 122.138 121.300 0.068 0.000 2.678 26 W HA -0.079 4.579 4.660 -0.003 0.000 0.256 26 W C 1.904 178.364 176.519 -0.098 0.000 1.280 26 W CA 0.594 57.918 57.345 -0.035 0.000 1.345 26 W CB -0.643 28.886 29.460 0.115 0.000 1.118 26 W HN -0.204 nan 8.180 nan 0.000 0.629 27 D N 0.578 121.038 120.400 0.100 0.000 2.348 27 D HA -0.003 4.635 4.640 -0.003 0.000 0.216 27 D C 0.797 177.054 176.300 -0.072 0.000 0.970 27 D CA 0.701 54.721 54.000 0.033 0.000 0.889 27 D CB -0.252 40.581 40.800 0.057 0.000 0.912 27 D HN 0.122 nan 8.370 nan 0.000 0.524 28 L N 1.863 122.954 121.223 -0.219 0.000 2.426 28 L HA 0.178 4.517 4.340 -0.003 0.000 0.271 28 L C -1.979 174.744 176.870 -0.245 0.000 1.169 28 L CA -1.707 52.954 54.840 -0.298 0.000 0.836 28 L CB 0.012 41.720 42.059 -0.584 0.000 1.112 28 L HN -0.277 nan 8.230 nan 0.000 0.465 29 P HA -0.009 nan 4.420 nan 0.000 0.267 29 P C 0.732 177.942 177.300 -0.149 0.000 1.200 29 P CA -0.018 63.010 63.100 -0.121 0.000 0.772 29 P CB 0.676 32.325 31.700 -0.085 0.000 0.855 30 G N 1.652 110.400 108.800 -0.086 0.000 2.442 30 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.219 30 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.219 30 G C 1.359 176.222 174.900 -0.063 0.000 1.141 30 G CA 0.653 45.715 45.100 -0.064 0.000 0.763 30 G HN 0.624 nan 8.290 nan 0.000 0.554 31 E N 0.359 120.527 120.200 -0.053 0.000 2.077 31 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 31 E C 2.586 179.155 176.600 -0.052 0.000 0.989 31 E CA 1.344 57.722 56.400 -0.036 0.000 0.800 31 E CB -0.306 29.377 29.700 -0.028 0.000 0.746 31 E HN 0.375 nan 8.360 nan 0.000 0.452 32 S N -0.012 115.631 115.700 -0.095 0.000 2.370 32 S HA -0.181 4.287 4.470 -0.003 0.000 0.226 32 S C 1.987 176.499 174.600 -0.146 0.000 1.033 32 S CA 1.396 59.524 58.200 -0.119 0.000 1.011 32 S CB -0.214 62.885 63.200 -0.169 0.000 0.852 32 S HN 0.277 nan 8.310 nan 0.000 0.457 33 R N 0.028 120.382 120.500 -0.244 0.000 2.115 33 R HA 0.030 4.368 4.340 -0.003 0.000 0.230 33 R C 2.279 178.609 176.300 0.050 0.000 1.111 33 R CA 1.270 57.232 56.100 -0.230 0.000 0.976 33 R CB -0.520 29.503 30.300 -0.462 0.000 0.870 33 R HN 0.329 nan 8.270 nan 0.000 0.445 34 V N 1.568 121.498 119.914 0.027 0.000 2.295 34 V HA -0.247 3.871 4.120 -0.003 0.000 0.246 34 V C 2.248 178.386 176.094 0.074 0.000 1.049 34 V CA 1.770 64.111 62.300 0.068 0.000 1.024 34 V CB -0.358 31.491 31.823 0.043 0.000 0.648 34 V HN 0.256 nan 8.190 nan 0.000 0.447 35 I N 0.101 120.699 120.570 0.046 0.000 2.208 35 I HA -0.245 3.923 4.170 -0.003 0.000 0.245 35 I C 2.531 178.695 176.117 0.079 0.000 1.097 35 I CA 1.762 63.092 61.300 0.050 0.000 1.363 35 I CB -0.490 37.526 38.000 0.027 0.000 1.051 35 I HN 0.257 nan 8.210 nan 0.000 0.413 36 S N 0.231 115.994 115.700 0.105 0.000 2.399 36 S HA -0.117 4.351 4.470 -0.003 0.000 0.231 36 S C 2.090 176.786 174.600 0.159 0.000 1.022 36 S CA 0.971 59.262 58.200 0.152 0.000 0.983 36 S CB -0.258 63.108 63.200 0.276 0.000 0.803 36 S HN 0.233 nan 8.310 nan 0.000 0.480 37 V N 1.849 121.872 119.914 0.182 0.000 2.427 37 V HA -0.175 3.943 4.120 -0.003 0.000 0.248 37 V C 2.600 178.774 176.094 0.134 0.000 1.051 37 V CA 1.592 63.993 62.300 0.167 0.000 1.048 37 V CB -1.062 30.878 31.823 0.193 0.000 0.666 37 V HN 0.544 nan 8.190 nan 0.000 0.456 38 A N -0.625 122.262 122.820 0.112 0.000 1.933 38 A HA -0.266 4.052 4.320 -0.003 0.000 0.218 38 A C 2.268 179.911 177.584 0.097 0.000 1.175 38 A CA 1.923 54.017 52.037 0.094 0.000 0.628 38 A CB -0.485 18.559 19.000 0.073 0.000 0.814 38 A HN 0.618 nan 8.150 nan 0.000 0.444 39 E N -0.141 120.116 120.200 0.096 0.000 2.058 39 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 39 E C 1.901 178.577 176.600 0.128 0.000 0.997 39 E CA 1.612 58.069 56.400 0.095 0.000 0.801 39 E CB -0.132 29.613 29.700 0.074 0.000 0.746 39 E HN 0.342 nan 8.360 nan 0.000 0.450 40 V N 1.155 121.158 119.914 0.150 0.000 2.295 40 V HA -0.247 3.871 4.120 -0.003 0.000 0.246 40 V C 2.455 178.676 176.094 0.211 0.000 1.049 40 V CA 2.067 64.504 62.300 0.228 0.000 1.024 40 V CB -0.541 31.450 31.823 0.280 0.000 0.648 40 V HN 0.195 nan 8.190 nan 0.000 0.447 41 K N 1.244 121.741 120.400 0.163 0.000 2.032 41 K HA -0.125 4.193 4.320 -0.003 0.000 0.209 41 K C 2.059 178.730 176.600 0.119 0.000 1.048 41 K CA 1.976 58.341 56.287 0.129 0.000 0.927 41 K CB -1.199 31.364 32.500 0.105 0.000 0.712 41 K HN 0.392 nan 8.250 nan 0.000 0.441 42 G N 0.730 109.599 108.800 0.116 0.000 2.422 42 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.218 42 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.218 42 G C 1.464 176.452 174.900 0.147 0.000 1.146 42 G CA 0.939 46.103 45.100 0.107 0.000 0.769 42 G HN 0.332 nan 8.290 nan 0.000 0.547 43 L N 0.790 122.133 121.223 0.201 0.000 2.017 43 L HA -0.034 4.304 4.340 -0.003 0.000 0.208 43 L C 2.938 180.050 176.870 0.404 0.000 1.073 43 L CA 1.465 56.495 54.840 0.317 0.000 0.745 43 L CB -0.509 41.745 42.059 0.324 0.000 0.894 43 L HN 0.081 nan 8.230 nan 0.000 0.432 44 V N -0.053 120.032 119.914 0.286 0.000 2.332 44 V HA -0.295 3.823 4.120 -0.003 0.000 0.248 44 V C 2.629 178.779 176.094 0.094 0.000 1.055 44 V CA 1.881 64.260 62.300 0.131 0.000 1.038 44 V CB -0.745 31.072 31.823 -0.009 0.000 0.651 44 V HN 0.641 nan 8.190 nan 0.000 0.450 45 E N 0.487 120.741 120.200 0.091 0.000 2.077 45 E HA -0.265 4.083 4.350 -0.003 0.000 0.193 45 E C 2.154 178.786 176.600 0.053 0.000 0.989 45 E CA 1.710 58.142 56.400 0.053 0.000 0.800 45 E CB -0.389 29.337 29.700 0.043 0.000 0.746 45 E HN 0.655 nan 8.360 nan 0.000 0.452 46 Q N -1.179 118.672 119.800 0.085 0.000 2.170 46 Q HA -0.145 4.193 4.340 -0.003 0.000 0.203 46 Q C 1.318 177.263 176.000 -0.091 0.000 0.976 46 Q CA 1.495 57.297 55.803 -0.001 0.000 0.858 46 Q CB -0.241 28.503 28.738 0.011 0.000 0.907 46 Q HN 0.465 nan 8.270 nan 0.000 0.433 47 W N -0.164 121.127 121.300 -0.015 0.000 3.256 47 W HA 0.016 4.674 4.660 -0.003 0.000 0.269 47 W C 2.137 178.582 176.519 -0.123 0.000 1.310 47 W CA 0.686 57.994 57.345 -0.062 0.000 1.673 47 W CB 0.350 29.756 29.460 -0.090 0.000 1.115 47 W HN 0.110 nan 8.180 nan 0.000 0.686 48 S N -1.251 114.484 115.700 0.057 0.000 2.515 48 S HA -0.021 4.447 4.470 -0.003 0.000 0.231 48 S C 1.957 176.551 174.600 -0.010 0.000 0.987 48 S CA 1.057 59.255 58.200 -0.003 0.000 0.936 48 S CB -0.584 62.605 63.200 -0.019 0.000 0.766 48 S HN 0.217 nan 8.310 nan 0.000 0.528 49 G N 0.922 109.710 108.800 -0.020 0.000 2.511 49 G HA2 0.080 4.038 3.960 -0.003 0.000 0.217 49 G HA3 0.080 4.038 3.960 -0.003 0.000 0.217 49 G C 1.548 176.443 174.900 -0.008 0.000 1.133 49 G CA 0.145 45.228 45.100 -0.029 0.000 0.792 49 G HN 0.496 nan 8.290 nan 0.000 0.539 50 K N -0.779 119.639 120.400 0.030 0.000 2.367 50 K HA 0.311 4.629 4.320 -0.003 0.000 0.198 50 K C 0.638 177.301 176.600 0.106 0.000 1.132 50 K CA 0.184 56.520 56.287 0.081 0.000 0.941 50 K CB 0.580 33.167 32.500 0.144 0.000 1.052 50 K HN 0.478 nan 8.250 nan 0.000 0.507 51 I N -1.617 119.006 120.570 0.090 0.000 2.969 51 I HA 0.437 4.605 4.170 -0.003 0.000 0.307 51 I C -1.462 174.610 176.117 -0.075 0.000 1.149 51 I CA -1.400 59.902 61.300 0.003 0.000 1.008 51 I CB 1.895 39.852 38.000 -0.071 0.000 1.232 51 I HN -0.276 nan 8.210 nan 0.000 0.435 52 L N 4.603 125.778 121.223 -0.079 0.000 2.296 52 L HA 0.684 5.022 4.340 -0.003 0.000 0.286 52 L C -1.087 175.667 176.870 -0.194 0.000 1.023 52 L CA -0.323 54.459 54.840 -0.098 0.000 0.812 52 L CB 1.597 43.648 42.059 -0.013 0.000 1.223 52 L HN 0.520 nan 8.230 nan 0.000 0.421 53 V N 5.019 124.759 119.914 -0.290 0.000 2.409 53 V HA 0.503 4.621 4.120 -0.003 0.000 0.291 53 V C -0.298 175.663 176.094 -0.222 0.000 1.020 53 V CA -0.643 61.413 62.300 -0.406 0.000 0.848 53 V CB 1.425 32.778 31.823 -0.783 0.000 0.990 53 V HN 0.780 nan 8.190 nan 0.000 0.430 54 E N 2.401 122.548 120.200 -0.090 0.000 2.207 54 E HA 0.689 5.037 4.350 -0.003 0.000 0.270 54 E C -0.620 176.033 176.600 0.089 0.000 0.927 54 E CA -0.528 55.850 56.400 -0.036 0.000 0.799 54 E CB 2.246 31.942 29.700 -0.006 0.000 1.172 54 E HN 0.764 nan 8.360 nan 0.000 0.404 55 S N 1.379 117.035 115.700 -0.074 0.000 2.536 55 S HA 0.652 5.120 4.470 -0.003 0.000 0.298 55 S C -1.207 173.241 174.600 -0.254 0.000 1.083 55 S CA -0.768 57.502 58.200 0.118 0.000 0.995 55 S CB 0.724 64.064 63.200 0.234 0.000 1.058 55 S HN 0.419 nan 8.310 nan 0.000 0.488 56 Y N 0.558 120.944 120.300 0.144 0.000 2.457 56 Y HA 0.538 5.086 4.550 -0.003 0.000 0.343 56 Y C -0.673 175.288 175.900 0.102 0.000 0.994 56 Y CA -1.153 57.022 58.100 0.125 0.000 1.031 56 Y CB 1.575 40.126 38.460 0.151 0.000 1.246 56 Y HN 0.717 nan 8.280 nan 0.000 0.449 57 L N 3.791 125.149 121.223 0.224 0.000 2.295 57 L HA 0.314 4.652 4.340 -0.003 0.000 0.288 57 L C -0.364 176.615 176.870 0.181 0.000 1.079 57 L CA 0.194 55.142 54.840 0.179 0.000 0.830 57 L CB 0.324 42.460 42.059 0.128 0.000 1.200 57 L HN 0.774 nan 8.230 nan 0.000 0.438 58 L N 3.666 124.990 121.223 0.168 0.000 2.513 58 L HA 0.286 4.624 4.340 -0.003 0.000 0.222 58 L C 1.122 178.063 176.870 0.120 0.000 1.096 58 L CA 0.366 55.287 54.840 0.135 0.000 0.857 58 L CB -0.613 41.513 42.059 0.111 0.000 1.026 58 L HN 0.591 nan 8.230 nan 0.000 0.469 59 R N 0.478 121.062 120.500 0.139 0.000 2.486 59 R HA 0.224 4.562 4.340 -0.003 0.000 0.303 59 R C 1.136 177.491 176.300 0.090 0.000 0.958 59 R CA 1.110 57.287 56.100 0.129 0.000 1.077 59 R CB -0.153 30.244 30.300 0.162 0.000 0.921 59 R HN 0.377 nan 8.270 nan 0.000 0.406 60 G N 3.262 112.104 108.800 0.069 0.000 2.176 60 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.253 60 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.253 60 G C 0.374 175.305 174.900 0.052 0.000 0.979 60 G CA 0.343 45.473 45.100 0.050 0.000 0.641 60 G HN 0.580 nan 8.290 nan 0.000 0.530 61 L N -0.486 120.775 121.223 0.064 0.000 2.806 61 L HA 0.334 4.672 4.340 -0.003 0.000 0.242 61 L C 0.822 177.719 176.870 0.045 0.000 1.068 61 L CA 0.562 55.438 54.840 0.061 0.000 0.923 61 L CB 0.634 42.750 42.059 0.094 0.000 1.364 61 L HN 0.151 nan 8.230 nan 0.000 0.511 62 S N 0.270 116.000 115.700 0.050 0.000 2.454 62 S HA 0.234 4.702 4.470 -0.003 0.000 0.306 62 S C -0.710 173.910 174.600 0.032 0.000 1.100 62 S CA -0.576 57.648 58.200 0.039 0.000 1.087 62 S CB 1.970 65.196 63.200 0.044 0.000 1.019 62 S HN 0.051 nan 8.310 nan 0.000 0.480 63 D N 1.024 121.438 120.400 0.023 0.000 2.455 63 D HA 0.052 4.690 4.640 -0.003 0.000 0.241 63 D C 0.230 176.565 176.300 0.057 0.000 1.138 63 D CA 0.915 54.905 54.000 -0.016 0.000 0.877 63 D CB 0.059 40.875 40.800 0.026 0.000 1.187 63 D HN 0.747 nan 8.370 nan 0.000 0.451 64 H N 0.116 119.210 119.070 0.041 0.000 2.791 64 H HA -0.106 4.448 4.556 -0.003 0.000 0.302 64 H C -0.747 174.597 175.328 0.028 0.000 1.198 64 H CA 0.923 56.991 56.048 0.034 0.000 1.145 64 H CB -1.284 28.489 29.762 0.019 0.000 1.385 64 H HN 0.431 nan 8.280 nan 0.000 0.409 65 A N -0.299 122.589 122.820 0.113 0.000 2.488 65 A HA 0.471 4.789 4.320 -0.003 0.000 0.295 65 A C -0.002 177.649 177.584 0.111 0.000 1.045 65 A CA -0.548 51.544 52.037 0.093 0.000 0.703 65 A CB 1.462 20.500 19.000 0.063 0.000 1.271 65 A HN 0.140 nan 8.150 nan 0.000 0.400 66 D N 0.390 120.868 120.400 0.131 0.000 2.525 66 D HA 0.209 4.847 4.640 -0.003 0.000 0.248 66 D C -0.109 176.299 176.300 0.180 0.000 1.000 66 D CA 0.952 55.071 54.000 0.197 0.000 0.923 66 D CB 0.596 41.556 40.800 0.267 0.000 1.101 66 D HN 0.406 nan 8.370 nan 0.000 0.493 67 L N 0.430 121.723 121.223 0.117 0.000 2.422 67 L HA 0.525 4.864 4.340 -0.003 0.000 0.264 67 L C -1.569 175.336 176.870 0.058 0.000 0.984 67 L CA -0.483 54.400 54.840 0.073 0.000 0.819 67 L CB 2.459 44.490 42.059 -0.048 0.000 1.330 67 L HN -0.196 nan 8.230 nan 0.000 0.410 68 M N 3.575 123.220 119.600 0.076 0.000 2.395 68 M HA 0.567 5.045 4.480 -0.003 0.000 0.307 68 M C -1.765 174.646 176.300 0.184 0.000 1.091 68 M CA -0.428 54.924 55.300 0.087 0.000 0.919 68 M CB 1.587 34.247 32.600 0.099 0.000 1.662 68 M HN 0.516 nan 8.290 nan 0.000 0.440 69 F N 2.791 122.847 119.950 0.176 0.000 2.422 69 F HA 0.563 5.088 4.527 -0.003 0.000 0.333 69 F C 0.139 175.908 175.800 -0.050 0.000 1.095 69 F CA -0.747 57.317 58.000 0.106 0.000 1.038 69 F CB 1.308 40.328 39.000 0.033 0.000 1.156 69 F HN 0.489 nan 8.300 nan 0.000 0.483 70 R N 2.539 123.126 120.500 0.146 0.000 2.265 70 R HA 0.693 5.031 4.340 -0.003 0.000 0.328 70 R C -1.939 174.156 176.300 -0.341 0.000 0.969 70 R CA -0.369 55.492 56.100 -0.399 0.000 0.832 70 R CB 0.994 31.024 30.300 -0.450 0.000 1.139 70 R HN 0.523 nan 8.270 nan 0.000 0.457 71 V N 4.638 124.257 119.914 -0.492 0.000 2.417 71 V HA 0.331 4.449 4.120 -0.003 0.000 0.291 71 V C -0.751 175.053 176.094 -0.483 0.000 1.024 71 V CA -0.859 61.215 62.300 -0.376 0.000 0.861 71 V CB 1.488 33.157 31.823 -0.257 0.000 0.985 71 V HN 0.815 nan 8.190 nan 0.000 0.436 72 H N 2.408 121.386 119.070 -0.153 0.000 2.466 72 H HA 0.864 5.418 4.556 -0.003 0.000 0.338 72 H C 0.042 175.355 175.328 -0.024 0.000 1.091 72 H CA 0.119 56.135 56.048 -0.053 0.000 1.207 72 H CB 1.838 31.584 29.762 -0.026 0.000 1.466 72 H HN 0.969 nan 8.280 nan 0.000 0.493 73 A N 2.247 125.155 122.820 0.147 0.000 2.594 73 A HA 0.461 4.779 4.320 -0.003 0.000 0.295 73 A C 0.415 178.115 177.584 0.193 0.000 1.071 73 A CA -0.856 51.255 52.037 0.123 0.000 0.685 73 A CB 1.588 20.625 19.000 0.062 0.000 1.285 73 A HN 0.711 nan 8.150 nan 0.000 0.405 74 R N -0.004 120.589 120.500 0.155 0.000 2.148 74 R HA 0.066 4.404 4.340 -0.003 0.000 0.223 74 R C 0.757 177.185 176.300 0.213 0.000 1.088 74 R CA 1.922 58.128 56.100 0.177 0.000 0.985 74 R CB 0.050 30.416 30.300 0.110 0.000 0.880 74 R HN 0.910 nan 8.270 nan 0.000 0.451 75 T N -4.016 110.599 114.554 0.102 0.000 2.912 75 T HA 0.299 4.647 4.350 -0.003 0.000 0.299 75 T C 0.806 175.404 174.700 -0.170 0.000 1.052 75 T CA -0.813 61.257 62.100 -0.051 0.000 0.996 75 T CB 1.427 70.273 68.868 -0.035 0.000 1.070 75 T HN -0.054 nan 8.240 nan 0.000 0.465 76 L N 1.821 122.779 121.223 -0.441 0.000 2.275 76 L HA -0.034 4.304 4.340 -0.003 0.000 0.215 76 L C 2.926 179.666 176.870 -0.217 0.000 1.119 76 L CA 1.152 55.757 54.840 -0.392 0.000 0.790 76 L CB -0.436 41.269 42.059 -0.591 0.000 0.919 76 L HN 0.922 nan 8.230 nan 0.000 0.443 77 S N -0.065 115.541 115.700 -0.156 0.000 2.383 77 S HA -0.219 4.249 4.470 -0.003 0.000 0.229 77 S C 1.576 176.173 174.600 -0.004 0.000 1.030 77 S CA 1.741 59.900 58.200 -0.068 0.000 1.002 77 S CB -0.105 63.072 63.200 -0.038 0.000 0.829 77 S HN 0.431 nan 8.310 nan 0.000 0.467 78 D N 0.472 120.888 120.400 0.027 0.000 2.117 78 D HA -0.021 4.617 4.640 -0.003 0.000 0.198 78 D C 2.106 178.381 176.300 -0.041 0.000 0.982 78 D CA 1.447 55.520 54.000 0.123 0.000 0.828 78 D CB -0.907 40.010 40.800 0.195 0.000 0.967 78 D HN 0.402 nan 8.370 nan 0.000 0.464 79 T N 0.834 115.349 114.554 -0.065 0.000 2.746 79 T HA -0.202 4.146 4.350 -0.003 0.000 0.267 79 T C 1.881 176.542 174.700 -0.066 0.000 1.039 79 T CA 1.352 63.406 62.100 -0.077 0.000 1.142 79 T CB -0.178 68.660 68.868 -0.050 0.000 0.866 79 T HN 0.235 nan 8.240 nan 0.000 0.444 80 Q N 0.403 120.161 119.800 -0.071 0.000 2.061 80 Q HA -0.191 4.147 4.340 -0.003 0.000 0.204 80 Q C 2.419 178.380 176.000 -0.064 0.000 0.984 80 Q CA 1.325 57.098 55.803 -0.051 0.000 0.846 80 Q CB -0.046 28.661 28.738 -0.053 0.000 0.902 80 Q HN 0.390 nan 8.270 nan 0.000 0.421 81 Q N -0.361 119.406 119.800 -0.055 0.000 2.084 81 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 81 Q C 1.925 177.796 176.000 -0.214 0.000 0.978 81 Q CA 1.288 57.086 55.803 -0.009 0.000 0.844 81 Q CB -0.459 28.414 28.738 0.224 0.000 0.898 81 Q HN 0.455 nan 8.270 nan 0.000 0.426 82 F N 1.244 120.716 119.950 -0.796 0.000 2.102 82 F HA -0.162 4.363 4.527 -0.003 0.000 0.298 82 F C 1.979 177.532 175.800 -0.412 0.000 1.105 82 F CA 1.169 58.502 58.000 -1.113 0.000 1.239 82 F CB -0.363 37.817 39.000 -1.365 0.000 0.991 82 F HN -0.045 nan 8.300 nan 0.000 0.474 83 L N -0.658 120.285 121.223 -0.466 0.000 2.093 83 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 83 L C 2.784 179.561 176.870 -0.156 0.000 1.085 83 L CA 1.431 56.100 54.840 -0.284 0.000 0.755 83 L CB -0.955 41.129 42.059 0.042 0.000 0.904 83 L HN 0.283 nan 8.230 nan 0.000 0.435 84 S N -0.151 115.473 115.700 -0.127 0.000 2.368 84 S HA -0.189 4.279 4.470 -0.003 0.000 0.225 84 S C 2.157 176.694 174.600 -0.106 0.000 1.030 84 S CA 1.279 59.432 58.200 -0.078 0.000 0.999 84 S CB -0.079 63.098 63.200 -0.037 0.000 0.844 84 S HN 0.431 nan 8.310 nan 0.000 0.459 85 A N 0.714 123.459 122.820 -0.125 0.000 1.908 85 A HA -0.038 4.281 4.320 -0.003 0.000 0.218 85 A C 1.995 179.494 177.584 -0.142 0.000 1.181 85 A CA 1.752 53.744 52.037 -0.075 0.000 0.627 85 A CB -1.142 17.887 19.000 0.050 0.000 0.818 85 A HN 0.692 nan 8.150 nan 0.000 0.445 86 F N 0.306 119.979 119.950 -0.462 0.000 2.102 86 F HA -0.151 4.374 4.527 -0.003 0.000 0.298 86 F C 2.189 177.797 175.800 -0.320 0.000 1.105 86 F CA 2.051 59.779 58.000 -0.453 0.000 1.239 86 F CB -0.330 38.251 39.000 -0.698 0.000 0.991 86 F HN 0.156 nan 8.300 nan 0.000 0.474 87 M N -0.296 119.064 119.600 -0.400 0.000 2.460 87 M HA -0.039 4.439 4.480 -0.003 0.000 0.263 87 M C 2.112 178.212 176.300 -0.333 0.000 1.071 87 M CA 1.248 56.290 55.300 -0.430 0.000 1.096 87 M CB -0.757 31.749 32.600 -0.157 0.000 1.408 87 M HN 0.326 nan 8.290 nan 0.000 0.463 88 G N 0.066 108.719 108.800 -0.245 0.000 2.880 88 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.209 88 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.209 88 G C 0.722 175.524 174.900 -0.163 0.000 1.157 88 G CA 0.251 45.252 45.100 -0.165 0.000 0.779 88 G HN 0.477 nan 8.290 nan 0.000 0.539 89 T N -2.006 112.406 114.554 -0.236 0.000 2.802 89 T HA 0.233 4.581 4.350 -0.003 0.000 0.305 89 T C 1.477 176.095 174.700 -0.137 0.000 1.053 89 T CA -0.392 61.608 62.100 -0.167 0.000 1.058 89 T CB 1.383 70.141 68.868 -0.184 0.000 0.988 89 T HN 0.201 nan 8.240 nan 0.000 0.539 90 R N -0.036 120.442 120.500 -0.037 0.000 2.103 90 R HA -0.047 4.292 4.340 -0.003 0.000 0.242 90 R C 2.416 178.792 176.300 0.127 0.000 1.142 90 R CA 1.584 57.719 56.100 0.059 0.000 0.960 90 R CB -0.711 29.646 30.300 0.095 0.000 0.858 90 R HN 0.648 nan 8.270 nan 0.000 0.439 91 L N 0.007 121.226 121.223 -0.005 0.000 2.044 91 L HA 0.007 4.345 4.340 -0.003 0.000 0.205 91 L C 2.311 178.917 176.870 -0.440 0.000 1.075 91 L CA 1.639 56.344 54.840 -0.225 0.000 0.747 91 L CB -0.618 41.229 42.059 -0.354 0.000 0.903 91 L HN 0.285 nan 8.230 nan 0.000 0.435 92 G N -0.426 108.003 108.800 -0.619 0.000 2.450 92 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.220 92 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.220 92 G C 1.575 176.181 174.900 -0.489 0.000 1.130 92 G CA 0.710 45.289 45.100 -0.868 0.000 0.760 92 G HN 0.358 nan 8.290 nan 0.000 0.557 93 R N -0.506 119.807 120.500 -0.311 0.000 2.328 93 R HA 0.057 4.395 4.340 -0.003 0.000 0.207 93 R C 1.409 177.500 176.300 -0.349 0.000 1.056 93 R CA 0.592 56.529 56.100 -0.271 0.000 1.016 93 R CB -0.079 30.086 30.300 -0.225 0.000 0.872 93 R HN 0.470 nan 8.270 nan 0.000 0.471 94 H N -0.751 118.196 119.070 -0.205 0.000 2.594 94 H HA 0.185 4.739 4.556 -0.003 0.000 0.279 94 H C -0.042 175.140 175.328 -0.244 0.000 1.042 94 H CA 0.016 55.965 56.048 -0.165 0.000 1.177 94 H CB 0.527 30.244 29.762 -0.076 0.000 1.524 94 H HN 0.034 nan 8.280 nan 0.000 0.537 95 L N 1.578 122.677 121.223 -0.206 0.000 2.307 95 L HA 0.252 4.590 4.340 -0.003 0.000 0.282 95 L C 0.253 177.105 176.870 -0.029 0.000 1.051 95 L CA -0.410 54.330 54.840 -0.166 0.000 0.804 95 L CB 1.671 43.569 42.059 -0.269 0.000 1.197 95 L HN -0.078 nan 8.230 nan 0.000 0.431 96 T N 0.941 115.507 114.554 0.020 0.000 2.767 96 T HA 0.211 4.559 4.350 -0.003 0.000 0.284 96 T C 0.134 174.888 174.700 0.090 0.000 0.973 96 T CA -0.560 61.563 62.100 0.038 0.000 0.996 96 T CB 1.102 69.969 68.868 -0.002 0.000 0.927 96 T HN 0.535 nan 8.240 nan 0.000 0.456 97 S N 2.272 118.011 115.700 0.066 0.000 2.525 97 S HA 0.286 4.754 4.470 -0.003 0.000 0.285 97 S C 1.355 175.869 174.600 -0.143 0.000 1.283 97 S CA -0.649 57.479 58.200 -0.120 0.000 1.072 97 S CB 0.540 63.671 63.200 -0.116 0.000 0.867 97 S HN 0.933 nan 8.310 nan 0.000 0.492 98 G N 1.473 110.145 108.800 -0.214 0.000 3.774 98 G HA2 0.563 4.521 3.960 -0.003 0.000 0.287 98 G HA3 0.563 4.521 3.960 -0.003 0.000 0.287 98 G C 0.319 175.124 174.900 -0.158 0.000 1.030 98 G CA -0.061 44.956 45.100 -0.138 0.000 0.824 98 G HN 1.103 nan 8.290 nan 0.000 0.518 99 G N -0.496 108.178 108.800 -0.210 0.000 2.301 99 G HA2 0.441 4.399 3.960 -0.003 0.000 0.290 99 G HA3 0.441 4.399 3.960 -0.003 0.000 0.290 99 G C -2.233 172.526 174.900 -0.236 0.000 1.669 99 G CA -0.802 44.187 45.100 -0.185 0.000 0.945 99 G HN 0.808 nan 8.290 nan 0.000 0.710 100 L N 1.723 122.824 121.223 -0.204 0.000 2.611 100 L HA 0.774 5.112 4.340 -0.003 0.000 0.263 100 L C -1.141 175.523 176.870 -0.344 0.000 0.969 100 L CA -0.468 54.218 54.840 -0.257 0.000 0.894 100 L CB 1.331 43.267 42.059 -0.205 0.000 1.229 100 L HN 0.620 nan 8.230 nan 0.000 0.416 101 L N 4.476 125.473 121.223 -0.376 0.000 2.401 101 L HA 0.683 5.021 4.340 -0.003 0.000 0.266 101 L C -0.968 175.678 176.870 -0.373 0.000 0.991 101 L CA -0.827 53.807 54.840 -0.344 0.000 0.818 101 L CB 2.260 44.216 42.059 -0.172 0.000 1.321 101 L HN 0.519 nan 8.230 nan 0.000 0.413 102 H N 1.075 120.175 119.070 0.051 0.000 2.768 102 H HA 0.806 5.360 4.556 -0.003 0.000 0.371 102 H C -0.476 174.926 175.328 0.124 0.000 1.151 102 H CA -0.801 55.296 56.048 0.081 0.000 1.165 102 H CB 2.570 32.382 29.762 0.083 0.000 1.722 102 H HN 0.766 nan 8.280 nan 0.000 0.543 103 G N 0.158 109.144 108.800 0.309 0.000 2.646 103 G HA2 0.397 4.355 3.960 -0.003 0.000 0.291 103 G HA3 0.397 4.355 3.960 -0.003 0.000 0.291 103 G C -1.687 173.402 174.900 0.315 0.000 1.445 103 G CA -0.459 44.832 45.100 0.318 0.000 0.814 103 G HN 0.473 nan 8.290 nan 0.000 0.495 104 V N 0.665 120.691 119.914 0.185 0.000 2.547 104 V HA 0.736 4.854 4.120 -0.003 0.000 0.299 104 V C 0.708 176.880 176.094 0.129 0.000 1.040 104 V CA -0.109 62.151 62.300 -0.067 0.000 0.913 104 V CB 1.742 33.330 31.823 -0.393 0.000 0.992 104 V HN 1.388 nan 8.190 nan 0.000 0.449 105 S N 6.180 121.910 115.700 0.050 0.000 2.564 105 S HA 0.539 5.007 4.470 -0.003 0.000 0.278 105 S C -0.506 174.073 174.600 -0.034 0.000 1.333 105 S CA -0.463 57.751 58.200 0.023 0.000 1.048 105 S CB 0.687 63.873 63.200 -0.023 0.000 0.900 105 S HN 0.763 nan 8.310 nan 0.000 0.505 106 K N 1.153 121.532 120.400 -0.035 0.000 2.477 106 K HA 0.354 4.673 4.320 -0.003 0.000 0.255 106 K C -0.950 175.604 176.600 -0.076 0.000 0.952 106 K CA -0.931 55.269 56.287 -0.144 0.000 0.826 106 K CB 2.056 34.304 32.500 -0.421 0.000 1.331 106 K HN 0.571 nan 8.250 nan 0.000 0.437 107 K N 2.494 122.844 120.400 -0.082 0.000 2.436 107 K HA 0.085 4.403 4.320 -0.003 0.000 0.275 107 K C -2.118 174.446 176.600 -0.060 0.000 0.999 107 K CA -1.159 55.094 56.287 -0.057 0.000 0.980 107 K CB -0.190 32.273 32.500 -0.061 0.000 0.919 107 K HN 0.344 nan 8.250 nan 0.000 0.484 108 P HA -0.037 nan 4.420 nan 0.000 0.266 108 P C -0.067 177.166 177.300 -0.112 0.000 1.195 108 P CA 0.027 63.111 63.100 -0.027 0.000 0.768 108 P CB 0.799 32.490 31.700 -0.016 0.000 0.838 109 T N 0.993 115.442 114.554 -0.174 0.000 3.031 109 T HA 0.002 4.350 4.350 -0.003 0.000 0.254 109 T C 0.943 175.340 174.700 -0.504 0.000 1.060 109 T CA 1.404 63.265 62.100 -0.399 0.000 1.135 109 T CB -0.348 68.151 68.868 -0.614 0.000 0.896 109 T HN 0.398 nan 8.240 nan 0.000 0.472 110 Y N -0.108 120.109 120.300 -0.138 0.000 2.535 110 Y HA 0.324 4.873 4.550 -0.003 0.000 0.266 110 Y C 2.231 177.655 175.900 -0.793 0.000 1.088 110 Y CA -0.604 57.322 58.100 -0.289 0.000 1.285 110 Y CB -0.319 38.072 38.460 -0.115 0.000 1.166 110 Y HN -0.072 nan 8.280 nan 0.000 0.525 111 V N 0.346 119.874 119.914 -0.643 0.000 2.392 111 V HA -0.333 3.785 4.120 -0.003 0.000 0.249 111 V C 2.502 178.281 176.094 -0.524 0.000 1.059 111 V CA 1.879 63.639 62.300 -0.900 0.000 1.051 111 V CB -1.202 30.454 31.823 -0.278 0.000 0.658 111 V HN 0.450 nan 8.190 nan 0.000 0.455 112 A N 0.403 123.051 122.820 -0.288 0.000 2.024 112 A HA -0.106 4.212 4.320 -0.003 0.000 0.220 112 A C 2.236 179.767 177.584 -0.088 0.000 1.164 112 A CA 1.811 53.766 52.037 -0.136 0.000 0.643 112 A CB -0.794 18.147 19.000 -0.098 0.000 0.806 112 A HN 0.577 nan 8.150 nan 0.000 0.451 113 G N -1.864 106.859 108.800 -0.128 0.000 2.985 113 G HA2 0.334 4.292 3.960 -0.003 0.000 0.209 113 G HA3 0.334 4.292 3.960 -0.003 0.000 0.209 113 G C 0.244 175.270 174.900 0.209 0.000 1.165 113 G CA -0.339 44.780 45.100 0.031 0.000 0.776 113 G HN 0.238 nan 8.290 nan 0.000 0.541 114 F N 0.927 120.920 119.950 0.072 0.000 2.403 114 F HA 0.415 4.940 4.527 -0.003 0.000 0.320 114 F C -1.740 174.087 175.800 0.046 0.000 1.176 114 F CA -3.607 54.430 58.000 0.062 0.000 1.206 114 F CB -0.014 39.028 39.000 0.070 0.000 1.235 114 F HN -0.178 nan 8.300 nan 0.000 0.565 115 P HA 0.007 nan 4.420 nan 0.000 0.268 115 P C 0.544 177.922 177.300 0.130 0.000 1.208 115 P CA 0.169 63.349 63.100 0.133 0.000 0.777 115 P CB 0.635 32.382 31.700 0.078 0.000 0.875 116 E N 1.345 121.598 120.200 0.088 0.000 2.085 116 E HA -0.193 4.155 4.350 -0.003 0.000 0.194 116 E C 1.850 178.493 176.600 0.071 0.000 0.994 116 E CA 2.124 58.568 56.400 0.074 0.000 0.801 116 E CB -0.631 29.100 29.700 0.051 0.000 0.743 116 E HN 0.503 nan 8.360 nan 0.000 0.453 117 S N -0.365 115.370 115.700 0.059 0.000 2.382 117 S HA -0.220 4.248 4.470 -0.003 0.000 0.228 117 S C 2.143 176.779 174.600 0.060 0.000 1.027 117 S CA 1.410 59.639 58.200 0.048 0.000 0.991 117 S CB -0.363 62.856 63.200 0.031 0.000 0.823 117 S HN 0.343 nan 8.310 nan 0.000 0.469 118 M N 1.317 120.965 119.600 0.079 0.000 2.132 118 M HA -0.020 4.458 4.480 -0.003 0.000 0.263 118 M C 2.089 178.484 176.300 0.158 0.000 1.065 118 M CA 1.437 56.797 55.300 0.099 0.000 1.122 118 M CB -0.190 32.460 32.600 0.083 0.000 1.365 118 M HN 0.223 nan 8.290 nan 0.000 0.411 119 K N -0.612 119.892 120.400 0.175 0.000 2.032 119 K HA -0.144 4.174 4.320 -0.003 0.000 0.209 119 K C 1.781 178.444 176.600 0.105 0.000 1.048 119 K CA 2.065 58.443 56.287 0.152 0.000 0.927 119 K CB -0.480 32.088 32.500 0.113 0.000 0.712 119 K HN 0.414 nan 8.250 nan 0.000 0.441 120 T N 1.275 115.878 114.554 0.082 0.000 2.708 120 T HA -0.139 4.209 4.350 -0.003 0.000 0.266 120 T C 1.639 176.377 174.700 0.063 0.000 1.037 120 T CA 1.403 63.540 62.100 0.062 0.000 1.146 120 T CB -0.204 68.693 68.868 0.048 0.000 0.865 120 T HN 0.321 nan 8.240 nan 0.000 0.435 121 E N 0.868 121.108 120.200 0.066 0.000 2.118 121 E HA -0.071 4.277 4.350 -0.003 0.000 0.195 121 E C 1.985 178.633 176.600 0.078 0.000 0.992 121 E CA 0.843 57.280 56.400 0.061 0.000 0.804 121 E CB -0.354 29.377 29.700 0.051 0.000 0.741 121 E HN 0.405 nan 8.360 nan 0.000 0.458 122 L N 0.928 122.213 121.223 0.104 0.000 2.549 122 L HA -0.166 4.172 4.340 -0.003 0.000 0.229 122 L C 2.102 179.032 176.870 0.100 0.000 1.158 122 L CA 0.625 55.538 54.840 0.122 0.000 0.842 122 L CB -0.199 41.960 42.059 0.167 0.000 0.952 122 L HN 0.165 nan 8.230 nan 0.000 0.452 123 Q N -0.694 119.154 119.800 0.080 0.000 2.224 123 Q HA -0.049 4.289 4.340 -0.003 0.000 0.203 123 Q C 0.532 176.571 176.000 0.064 0.000 0.970 123 Q CA 0.442 56.284 55.803 0.065 0.000 0.865 123 Q CB 0.035 28.804 28.738 0.052 0.000 0.922 123 Q HN 0.280 nan 8.270 nan 0.000 0.445 124 V N 2.630 122.585 119.914 0.068 0.000 2.508 124 V HA 0.079 4.197 4.120 -0.003 0.000 0.281 124 V C 0.064 176.211 176.094 0.088 0.000 1.041 124 V CA -0.177 62.165 62.300 0.070 0.000 1.016 124 V CB 0.960 32.820 31.823 0.062 0.000 0.984 124 V HN 0.227 nan 8.190 nan 0.000 0.478 125 N N 3.763 122.517 118.700 0.090 0.000 2.710 125 N HA 0.451 5.189 4.740 -0.003 0.000 0.244 125 N C -0.109 175.469 175.510 0.113 0.000 1.321 125 N CA 0.825 53.941 53.050 0.110 0.000 0.758 125 N CB 1.093 39.643 38.487 0.106 0.000 1.284 125 N HN 1.065 nan 8.380 nan 0.000 0.530 126 G N 1.770 110.642 108.800 0.121 0.000 2.782 126 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.228 126 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.228 126 G C -0.981 173.975 174.900 0.094 0.000 1.372 126 G CA 0.087 45.258 45.100 0.120 0.000 0.862 126 G HN 0.735 nan 8.290 nan 0.000 0.547 127 E N -1.737 118.516 120.200 0.089 0.000 2.449 127 E HA 0.657 5.005 4.350 -0.003 0.000 0.278 127 E C 0.123 176.763 176.600 0.067 0.000 0.992 127 E CA -0.405 56.037 56.400 0.070 0.000 0.807 127 E CB 1.050 30.788 29.700 0.063 0.000 1.350 127 E HN 1.565 nan 8.360 nan 0.000 0.462 128 S N -0.305 115.427 115.700 0.053 0.000 2.552 128 S HA 0.488 4.956 4.470 -0.003 0.000 0.289 128 S C 0.341 174.970 174.600 0.048 0.000 1.304 128 S CA 0.232 58.460 58.200 0.047 0.000 1.063 128 S CB 0.468 63.690 63.200 0.036 0.000 0.848 128 S HN 0.897 nan 8.310 nan 0.000 0.499 129 G N 1.386 110.213 108.800 0.046 0.000 2.682 129 G HA2 0.475 4.433 3.960 -0.003 0.000 0.300 129 G HA3 0.475 4.433 3.960 -0.003 0.000 0.300 129 G C -0.661 174.256 174.900 0.028 0.000 1.396 129 G CA -0.496 44.628 45.100 0.039 0.000 1.104 129 G HN 1.180 nan 8.290 nan 0.000 0.587 130 S N 1.499 117.207 115.700 0.013 0.000 2.565 130 S HA 0.550 5.018 4.470 -0.003 0.000 0.274 130 S C 0.780 175.368 174.600 -0.020 0.000 1.309 130 S CA -0.354 57.845 58.200 -0.000 0.000 1.043 130 S CB 0.907 64.105 63.200 -0.004 0.000 0.939 130 S HN 0.986 nan 8.310 nan 0.000 0.504 131 R N 0.299 120.783 120.500 -0.026 0.000 3.188 131 R HA -0.106 4.232 4.340 -0.003 0.000 0.247 131 R C -2.300 173.944 176.300 -0.093 0.000 0.918 131 R CA 0.517 56.583 56.100 -0.057 0.000 0.629 131 R CB -1.995 28.262 30.300 -0.071 0.000 1.087 131 R HN 0.656 nan 8.270 nan 0.000 0.462 132 P HA -0.033 nan 4.420 nan 0.000 0.274 132 P C -0.250 177.013 177.300 -0.063 0.000 1.256 132 P CA -0.131 62.949 63.100 -0.033 0.000 0.795 132 P CB 0.423 32.164 31.700 0.069 0.000 1.038 133 Y N -0.361 119.967 120.300 0.046 0.000 2.397 133 Y HA 0.368 4.917 4.550 -0.003 0.000 0.335 133 Y C 1.129 177.032 175.900 0.006 0.000 1.213 133 Y CA 0.365 58.483 58.100 0.030 0.000 1.391 133 Y CB 0.167 38.620 38.460 -0.012 0.000 1.293 133 Y HN 0.396 nan 8.280 nan 0.000 0.557 134 A N 3.331 126.262 122.820 0.186 0.000 2.365 134 A HA 0.848 5.166 4.320 -0.003 0.000 0.318 134 A C -1.368 176.150 177.584 -0.111 0.000 1.091 134 A CA -0.677 51.359 52.037 -0.002 0.000 0.763 134 A CB 0.753 19.855 19.000 0.169 0.000 1.248 134 A HN 0.612 nan 8.150 nan 0.000 0.442 135 I N 1.077 121.484 120.570 -0.272 0.000 2.533 135 I HA 0.506 4.674 4.170 -0.003 0.000 0.290 135 I C -0.704 175.344 176.117 -0.116 0.000 1.056 135 I CA -0.590 60.581 61.300 -0.215 0.000 1.057 135 I CB 2.259 39.989 38.000 -0.450 0.000 1.240 135 I HN 0.272 nan 8.210 nan 0.000 0.423 136 V N 6.747 126.609 119.914 -0.086 0.000 2.444 136 V HA 0.523 4.641 4.120 -0.003 0.000 0.294 136 V C -0.297 175.721 176.094 -0.126 0.000 1.022 136 V CA -0.422 61.789 62.300 -0.148 0.000 0.850 136 V CB 1.696 33.348 31.823 -0.285 0.000 0.992 136 V HN 0.490 nan 8.190 nan 0.000 0.426 137 I N 7.153 127.661 120.570 -0.103 0.000 2.420 137 I HA 0.392 4.560 4.170 -0.003 0.000 0.282 137 I C -2.617 173.368 176.117 -0.221 0.000 1.019 137 I CA -1.945 59.242 61.300 -0.188 0.000 1.130 137 I CB 2.555 40.411 38.000 -0.240 0.000 1.262 137 I HN 0.407 nan 8.210 nan 0.000 0.454 138 P HA 0.402 nan 4.420 nan 0.000 0.279 138 P C -0.719 176.503 177.300 -0.130 0.000 1.239 138 P CA -0.080 62.932 63.100 -0.147 0.000 0.789 138 P CB 0.994 32.623 31.700 -0.118 0.000 0.933 139 I N 1.881 122.436 120.570 -0.025 0.000 2.569 139 I HA 0.381 4.549 4.170 -0.003 0.000 0.290 139 I C -0.017 176.167 176.117 0.112 0.000 1.088 139 I CA -0.805 60.514 61.300 0.032 0.000 1.047 139 I CB 2.520 40.545 38.000 0.042 0.000 1.237 139 I HN 0.155 nan 8.210 nan 0.000 0.421 140 K N 5.893 126.349 120.400 0.094 0.000 2.323 140 K HA 0.448 4.766 4.320 -0.003 0.000 0.259 140 K C -0.791 175.876 176.600 0.111 0.000 0.947 140 K CA -0.799 55.560 56.287 0.120 0.000 0.819 140 K CB 1.351 33.907 32.500 0.093 0.000 1.109 140 K HN 0.355 nan 8.250 nan 0.000 0.429 141 K N 2.221 122.716 120.400 0.158 0.000 2.126 141 K HA 0.093 4.411 4.320 -0.003 0.000 0.257 141 K C -0.183 176.491 176.600 0.123 0.000 1.007 141 K CA -0.375 55.906 56.287 -0.010 0.000 0.928 141 K CB 0.780 33.061 32.500 -0.365 0.000 1.013 141 K HN 0.808 nan 8.250 nan 0.000 0.473 142 D N -0.779 119.670 120.400 0.082 0.000 2.383 142 D HA 0.174 4.812 4.640 -0.003 0.000 0.248 142 D C 0.789 177.223 176.300 0.223 0.000 1.170 142 D CA -0.416 53.682 54.000 0.163 0.000 0.977 142 D CB 0.501 41.383 40.800 0.137 0.000 1.120 142 D HN 0.334 nan 8.370 nan 0.000 0.481 143 A N 0.364 123.339 122.820 0.260 0.000 1.972 143 A HA -0.193 4.125 4.320 -0.003 0.000 0.219 143 A C 1.873 179.609 177.584 0.254 0.000 1.169 143 A CA 1.526 53.755 52.037 0.320 0.000 0.635 143 A CB -0.848 18.288 19.000 0.228 0.000 0.810 143 A HN 0.636 nan 8.150 nan 0.000 0.446 144 E N -0.771 119.559 120.200 0.218 0.000 2.118 144 E HA -0.201 4.147 4.350 -0.003 0.000 0.195 144 E C 1.670 178.344 176.600 0.124 0.000 0.992 144 E CA 1.162 57.687 56.400 0.208 0.000 0.804 144 E CB -0.329 29.545 29.700 0.290 0.000 0.741 144 E HN 0.819 nan 8.360 nan 0.000 0.458 145 W N 0.133 121.342 121.300 -0.151 0.000 2.317 145 W HA -0.243 4.415 4.660 -0.003 0.000 0.318 145 W C 1.124 177.414 176.519 -0.382 0.000 1.227 145 W CA 1.491 58.517 57.345 -0.531 0.000 1.269 145 W CB -0.615 28.379 29.460 -0.776 0.000 1.155 145 W HN 0.197 nan 8.180 nan 0.000 0.484 146 W N 0.298 121.673 121.300 0.125 0.000 2.467 146 W HA 0.017 4.676 4.660 -0.003 0.000 0.275 146 W C 2.665 179.162 176.519 -0.037 0.000 1.239 146 W CA 1.126 58.491 57.345 0.034 0.000 1.266 146 W CB -0.920 28.620 29.460 0.134 0.000 1.112 146 W HN -0.100 nan 8.180 nan 0.000 0.576 147 A N 0.371 123.279 122.820 0.147 0.000 2.067 147 A HA 0.011 4.329 4.320 -0.003 0.000 0.219 147 A C 1.046 178.619 177.584 -0.018 0.000 1.158 147 A CA 0.476 52.557 52.037 0.074 0.000 0.661 147 A CB -0.760 18.288 19.000 0.081 0.000 0.801 147 A HN 0.133 nan 8.150 nan 0.000 0.452 148 L N 1.379 122.523 121.223 -0.132 0.000 2.456 148 L HA 0.119 4.457 4.340 -0.003 0.000 0.272 148 L C 0.294 177.070 176.870 -0.157 0.000 1.189 148 L CA -0.459 54.262 54.840 -0.198 0.000 0.846 148 L CB 0.363 42.177 42.059 -0.408 0.000 1.111 148 L HN 0.552 nan 8.230 nan 0.000 0.475 149 D N 0.661 120.998 120.400 -0.105 0.000 2.361 149 D HA -0.036 4.602 4.640 -0.003 0.000 0.239 149 D C 0.694 176.952 176.300 -0.071 0.000 1.200 149 D CA -0.499 53.464 54.000 -0.062 0.000 0.915 149 D CB 0.661 41.441 40.800 -0.035 0.000 1.170 149 D HN 0.524 nan 8.370 nan 0.000 0.444 150 Q N -0.152 119.641 119.800 -0.012 0.000 2.124 150 Q HA -0.269 4.069 4.340 -0.003 0.000 0.202 150 Q C 1.879 177.916 176.000 0.062 0.000 0.977 150 Q CA 1.841 57.673 55.803 0.048 0.000 0.850 150 Q CB -0.111 28.656 28.738 0.048 0.000 0.901 150 Q HN 0.729 nan 8.270 nan 0.000 0.429 151 E N -0.717 119.498 120.200 0.025 0.000 2.085 151 E HA -0.246 4.102 4.350 -0.003 0.000 0.194 151 E C 1.725 178.325 176.600 0.001 0.000 0.994 151 E CA 1.181 57.599 56.400 0.030 0.000 0.801 151 E CB -0.236 29.475 29.700 0.018 0.000 0.743 151 E HN 0.494 nan 8.360 nan 0.000 0.453 152 A N 1.106 123.894 122.820 -0.053 0.000 1.873 152 A HA -0.123 4.195 4.320 -0.003 0.000 0.215 152 A C 2.188 179.667 177.584 -0.176 0.000 1.186 152 A CA 1.348 53.325 52.037 -0.099 0.000 0.616 152 A CB -0.416 18.506 19.000 -0.129 0.000 0.823 152 A HN 0.171 nan 8.150 nan 0.000 0.442 153 R N -0.879 119.447 120.500 -0.289 0.000 2.120 153 R HA -0.079 4.259 4.340 -0.003 0.000 0.234 153 R C 2.220 178.301 176.300 -0.365 0.000 1.123 153 R CA 1.701 57.496 56.100 -0.508 0.000 0.975 153 R CB -0.575 29.323 30.300 -0.670 0.000 0.866 153 R HN 0.543 nan 8.270 nan 0.000 0.446 154 T N 0.743 115.248 114.554 -0.081 0.000 2.708 154 T HA -0.163 4.185 4.350 -0.003 0.000 0.266 154 T C 1.930 176.704 174.700 0.124 0.000 1.037 154 T CA 1.488 63.655 62.100 0.112 0.000 1.146 154 T CB -0.264 68.758 68.868 0.256 0.000 0.865 154 T HN 0.380 nan 8.240 nan 0.000 0.435 155 A N 1.169 124.022 122.820 0.055 0.000 1.908 155 A HA -0.019 4.299 4.320 -0.003 0.000 0.218 155 A C 2.323 179.914 177.584 0.013 0.000 1.181 155 A CA 1.290 53.349 52.037 0.037 0.000 0.627 155 A CB -0.888 18.122 19.000 0.017 0.000 0.818 155 A HN 0.480 nan 8.150 nan 0.000 0.445 156 L N -1.274 119.951 121.223 0.002 0.000 2.056 156 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 156 L C 2.653 179.565 176.870 0.070 0.000 1.078 156 L CA 0.993 55.872 54.840 0.064 0.000 0.749 156 L CB -0.428 41.722 42.059 0.151 0.000 0.901 156 L HN 0.318 nan 8.230 nan 0.000 0.433 157 M N -0.892 118.712 119.600 0.007 0.000 2.319 157 M HA -0.165 4.313 4.480 -0.003 0.000 0.265 157 M C 2.141 178.442 176.300 0.003 0.000 1.068 157 M CA 1.322 56.632 55.300 0.017 0.000 1.118 157 M CB -0.993 31.529 32.600 -0.129 0.000 1.395 157 M HN 0.312 nan 8.290 nan 0.000 0.435 158 Q N 0.355 120.062 119.800 -0.155 0.000 2.119 158 Q HA -0.206 4.132 4.340 -0.003 0.000 0.201 158 Q C 1.994 177.822 176.000 -0.286 0.000 0.972 158 Q CA 1.635 57.076 55.803 -0.603 0.000 0.847 158 Q CB 0.070 28.555 28.738 -0.422 0.000 0.903 158 Q HN 0.612 nan 8.270 nan 0.000 0.433 159 E N -0.772 119.365 120.200 -0.105 0.000 2.072 159 E HA -0.279 4.069 4.350 -0.003 0.000 0.191 159 E C 1.816 178.404 176.600 -0.021 0.000 0.985 159 E CA 1.242 57.608 56.400 -0.055 0.000 0.801 159 E CB -0.194 29.498 29.700 -0.012 0.000 0.750 159 E HN 0.530 nan 8.360 nan 0.000 0.452 160 H N -0.167 118.859 119.070 -0.072 0.000 2.289 160 H HA -0.140 4.414 4.556 -0.003 0.000 0.294 160 H C 1.984 177.276 175.328 -0.059 0.000 1.095 160 H CA 2.927 58.949 56.048 -0.044 0.000 1.256 160 H CB -0.246 29.529 29.762 0.022 0.000 1.359 160 H HN 0.108 nan 8.280 nan 0.000 0.487 161 T N -0.165 114.452 114.554 0.105 0.000 2.746 161 T HA -0.205 4.143 4.350 -0.003 0.000 0.267 161 T C 1.959 176.626 174.700 -0.056 0.000 1.039 161 T CA 1.381 63.502 62.100 0.035 0.000 1.142 161 T CB -0.361 68.461 68.868 -0.077 0.000 0.866 161 T HN 0.310 nan 8.240 nan 0.000 0.444 162 Q N 1.548 121.280 119.800 -0.113 0.000 2.112 162 Q HA -0.075 4.263 4.340 -0.003 0.000 0.206 162 Q C 2.275 178.231 176.000 -0.073 0.000 0.987 162 Q CA 2.058 57.803 55.803 -0.097 0.000 0.858 162 Q CB -0.744 27.930 28.738 -0.106 0.000 0.905 162 Q HN 0.534 nan 8.270 nan 0.000 0.420 163 A N -0.290 122.474 122.820 -0.093 0.000 1.969 163 A HA 0.073 4.391 4.320 -0.003 0.000 0.218 163 A C 2.164 179.727 177.584 -0.036 0.000 1.169 163 A CA 1.557 53.535 52.037 -0.099 0.000 0.635 163 A CB -0.831 18.059 19.000 -0.184 0.000 0.810 163 A HN 0.493 nan 8.150 nan 0.000 0.445 164 A N -0.445 122.344 122.820 -0.051 0.000 2.119 164 A HA 0.207 4.525 4.320 -0.003 0.000 0.216 164 A C 1.962 179.634 177.584 0.147 0.000 1.152 164 A CA 0.700 52.771 52.037 0.056 0.000 0.708 164 A CB -0.493 18.494 19.000 -0.020 0.000 0.805 164 A HN 0.454 nan 8.150 nan 0.000 0.460 165 L N -0.298 120.951 121.223 0.045 0.000 2.051 165 L HA -0.177 4.161 4.340 -0.003 0.000 0.214 165 L C -0.498 176.340 176.870 -0.054 0.000 1.076 165 L CA 1.636 56.480 54.840 0.008 0.000 0.758 165 L CB -1.581 40.464 42.059 -0.023 0.000 0.890 165 L HN 0.249 nan 8.230 nan 0.000 0.433 166 P HA -0.168 nan 4.420 nan 0.000 0.223 166 P C 0.564 177.545 177.300 -0.531 0.000 1.144 166 P CA 1.394 64.231 63.100 -0.437 0.000 0.783 166 P CB -0.037 31.226 31.700 -0.727 0.000 0.771 167 Y N -2.340 117.951 120.300 -0.016 0.000 2.467 167 Y HA 0.224 4.772 4.550 -0.004 0.000 0.250 167 Y C 1.874 177.801 175.900 0.045 0.000 1.155 167 Y CA -0.229 57.874 58.100 0.006 0.000 1.249 167 Y CB -0.750 37.696 38.460 -0.023 0.000 1.146 167 Y HN -0.177 nan 8.280 nan 0.000 0.524 168 L N 0.047 121.347 121.223 0.129 0.000 2.079 168 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 168 L C 2.154 179.095 176.870 0.119 0.000 1.081 168 L CA 1.678 56.594 54.840 0.128 0.000 0.752 168 L CB -0.241 41.872 42.059 0.089 0.000 0.896 168 L HN 0.178 nan 8.230 nan 0.000 0.433 169 K N -0.937 119.517 120.400 0.089 0.000 2.211 169 K HA -0.019 4.299 4.320 -0.003 0.000 0.201 169 K C 2.032 178.694 176.600 0.104 0.000 1.052 169 K CA 1.600 57.936 56.287 0.082 0.000 0.973 169 K CB 0.008 32.538 32.500 0.051 0.000 0.766 169 K HN 0.432 nan 8.250 nan 0.000 0.466 170 T N -1.838 112.792 114.554 0.125 0.000 3.057 170 T HA 0.115 4.463 4.350 -0.003 0.000 0.254 170 T C 0.687 175.494 174.700 0.179 0.000 1.094 170 T CA -0.144 62.042 62.100 0.143 0.000 1.088 170 T CB 0.227 69.184 68.868 0.149 0.000 0.934 170 T HN -0.216 nan 8.240 nan 0.000 0.497 171 V N 1.677 121.716 119.914 0.209 0.000 2.443 171 V HA 0.436 4.554 4.120 -0.003 0.000 0.293 171 V C -0.262 175.981 176.094 0.247 0.000 1.021 171 V CA -1.446 60.998 62.300 0.240 0.000 0.848 171 V CB 1.766 33.760 31.823 0.285 0.000 0.998 171 V HN 0.285 nan 8.190 nan 0.000 0.424 172 K N 5.347 125.880 120.400 0.223 0.000 2.218 172 K HA 0.591 4.909 4.320 -0.003 0.000 0.276 172 K C 0.005 176.765 176.600 0.267 0.000 1.022 172 K CA -0.591 55.825 56.287 0.215 0.000 0.946 172 K CB 0.839 33.448 32.500 0.180 0.000 1.000 172 K HN 0.857 nan 8.250 nan 0.000 0.468 173 R N 2.201 122.840 120.500 0.232 0.000 2.744 173 R HA 0.485 4.823 4.340 -0.003 0.000 0.279 173 R C -1.467 174.883 176.300 0.083 0.000 0.977 173 R CA -1.139 55.055 56.100 0.156 0.000 0.906 173 R CB 1.727 32.200 30.300 0.288 0.000 1.197 173 R HN 0.457 nan 8.270 nan 0.000 0.463 174 K N 2.270 122.659 120.400 -0.019 0.000 2.525 174 K HA 0.382 4.700 4.320 -0.003 0.000 0.254 174 K C -1.956 174.558 176.600 -0.144 0.000 0.934 174 K CA -0.883 55.383 56.287 -0.035 0.000 0.802 174 K CB 2.070 34.602 32.500 0.054 0.000 1.295 174 K HN 0.511 nan 8.250 nan 0.000 0.433 175 L N 4.218 125.309 121.223 -0.219 0.000 2.329 175 L HA 0.552 4.890 4.340 -0.003 0.000 0.279 175 L C -1.875 174.849 176.870 -0.243 0.000 1.014 175 L CA -0.237 54.515 54.840 -0.145 0.000 0.814 175 L CB 1.058 43.072 42.059 -0.076 0.000 1.257 175 L HN 0.591 nan 8.230 nan 0.000 0.424 176 Y N 3.104 123.458 120.300 0.089 0.000 2.409 176 Y HA 0.467 5.014 4.550 -0.003 0.000 0.343 176 Y C -0.251 175.717 175.900 0.113 0.000 0.973 176 Y CA -0.682 57.513 58.100 0.158 0.000 1.064 176 Y CB 1.597 40.165 38.460 0.180 0.000 1.207 176 Y HN 0.464 nan 8.280 nan 0.000 0.452 177 H N 1.652 120.903 119.070 0.301 0.000 2.705 177 H HA 0.152 4.706 4.556 -0.003 0.000 0.291 177 H C 0.155 175.536 175.328 0.088 0.000 1.085 177 H CA -0.000 56.158 56.048 0.184 0.000 1.357 177 H CB 1.896 31.749 29.762 0.152 0.000 1.419 177 H HN 0.707 nan 8.280 nan 0.000 0.462 178 S N 2.396 118.124 115.700 0.048 0.000 2.520 178 S HA 0.005 4.473 4.470 -0.003 0.000 0.219 178 S C 0.496 175.094 174.600 -0.004 0.000 1.028 178 S CA -0.242 57.990 58.200 0.053 0.000 0.921 178 S CB 0.388 63.602 63.200 0.023 0.000 0.844 178 S HN 0.580 nan 8.310 nan 0.000 0.495 179 T N 2.048 116.543 114.554 -0.098 0.000 2.891 179 T HA 0.365 4.713 4.350 -0.003 0.000 0.296 179 T C 1.324 175.993 174.700 -0.052 0.000 1.025 179 T CA 1.124 63.156 62.100 -0.114 0.000 1.149 179 T CB 0.234 68.977 68.868 -0.208 0.000 1.007 179 T HN 0.744 nan 8.240 nan 0.000 0.528 180 G N 2.300 111.076 108.800 -0.040 0.000 2.253 180 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.251 180 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.251 180 G C 0.747 175.655 174.900 0.014 0.000 0.998 180 G CA 0.281 45.370 45.100 -0.019 0.000 0.621 180 G HN 0.670 nan 8.290 nan 0.000 0.524 181 L N 0.598 121.849 121.223 0.047 0.000 2.554 181 L HA 0.412 4.750 4.340 -0.003 0.000 0.225 181 L C 0.937 177.880 176.870 0.121 0.000 1.104 181 L CA 0.797 55.694 54.840 0.096 0.000 0.866 181 L CB -0.119 42.038 42.059 0.164 0.000 1.047 181 L HN 0.575 nan 8.230 nan 0.000 0.468 182 D N -4.069 116.368 120.400 0.061 0.000 3.010 182 D HA 0.024 4.662 4.640 -0.003 0.000 0.353 182 D C -0.439 175.863 176.300 0.003 0.000 1.415 182 D CA -0.622 53.397 54.000 0.031 0.000 0.864 182 D CB 0.054 40.861 40.800 0.011 0.000 1.445 182 D HN -0.322 nan 8.370 nan 0.000 0.516 183 D N -0.684 119.711 120.400 -0.009 0.000 2.328 183 D HA 0.177 4.815 4.640 -0.003 0.000 0.226 183 D C 0.402 176.698 176.300 -0.007 0.000 1.066 183 D CA 0.460 54.455 54.000 -0.008 0.000 0.861 183 D CB 0.399 41.193 40.800 -0.010 0.000 0.912 183 D HN 0.373 nan 8.370 nan 0.000 0.521 184 V N -2.853 117.051 119.914 -0.016 0.000 3.046 184 V HA 0.421 4.539 4.120 -0.003 0.000 0.316 184 V C 0.541 176.600 176.094 -0.058 0.000 1.104 184 V CA -0.767 61.523 62.300 -0.017 0.000 1.006 184 V CB 2.605 34.416 31.823 -0.019 0.000 1.058 184 V HN -0.333 nan 8.190 nan 0.000 0.440 185 D N 0.486 120.831 120.400 -0.091 0.000 2.240 185 D HA 0.220 4.858 4.640 -0.003 0.000 0.206 185 D C -0.207 175.668 176.300 -0.709 0.000 0.963 185 D CA 1.656 55.441 54.000 -0.359 0.000 0.863 185 D CB 0.277 40.912 40.800 -0.276 0.000 0.973 185 D HN 0.522 nan 8.370 nan 0.000 0.501 186 F N -0.160 119.811 119.950 0.035 0.000 2.588 186 F HA 0.460 4.986 4.527 -0.003 0.000 0.310 186 F C -0.323 175.452 175.800 -0.043 0.000 1.082 186 F CA -0.989 57.001 58.000 -0.017 0.000 0.929 186 F CB 1.767 40.731 39.000 -0.060 0.000 1.254 186 F HN -0.380 nan 8.300 nan 0.000 0.455 187 I N 1.774 122.444 120.570 0.167 0.000 2.362 187 I HA 0.425 4.593 4.170 -0.003 0.000 0.289 187 I C -0.276 175.887 176.117 0.077 0.000 0.994 187 I CA -0.592 60.705 61.300 -0.005 0.000 1.158 187 I CB 1.949 39.833 38.000 -0.194 0.000 1.315 187 I HN 0.655 nan 8.210 nan 0.000 0.451 188 T N 2.643 117.175 114.554 -0.037 0.000 2.867 188 T HA 0.552 4.900 4.350 -0.003 0.000 0.282 188 T C -0.952 173.591 174.700 -0.262 0.000 1.000 188 T CA -0.663 61.374 62.100 -0.104 0.000 1.042 188 T CB 1.527 70.428 68.868 0.055 0.000 0.973 188 T HN 0.451 nan 8.240 nan 0.000 0.465 189 Y N 2.622 122.532 120.300 -0.650 0.000 2.406 189 Y HA 0.655 5.203 4.550 -0.003 0.000 0.340 189 Y C -2.198 173.204 175.900 -0.830 0.000 0.975 189 Y CA -1.901 55.926 58.100 -0.456 0.000 1.056 189 Y CB 1.441 39.958 38.460 0.094 0.000 1.210 189 Y HN 0.744 nan 8.280 nan 0.000 0.448 190 F N 3.013 122.570 119.950 -0.654 0.000 2.588 190 F HA 0.564 5.089 4.527 -0.003 0.000 0.310 190 F C -0.678 174.739 175.800 -0.638 0.000 1.082 190 F CA -0.972 56.736 58.000 -0.487 0.000 0.929 190 F CB 2.256 41.062 39.000 -0.323 0.000 1.254 190 F HN 0.382 nan 8.300 nan 0.000 0.455 191 E N 0.481 120.606 120.200 -0.126 0.000 2.222 191 E HA 0.665 5.013 4.350 -0.003 0.000 0.267 191 E C -1.085 175.555 176.600 0.065 0.000 0.884 191 E CA -0.906 55.476 56.400 -0.029 0.000 0.764 191 E CB 2.713 32.461 29.700 0.081 0.000 1.169 191 E HN 0.559 nan 8.360 nan 0.000 0.413 192 T N 0.907 115.515 114.554 0.090 0.000 2.942 192 T HA 0.113 4.462 4.350 -0.003 0.000 0.327 192 T C -0.337 174.493 174.700 0.216 0.000 1.360 192 T CA -0.533 61.653 62.100 0.143 0.000 1.055 192 T CB 1.335 70.284 68.868 0.135 0.000 1.261 192 T HN 0.367 nan 8.240 nan 0.000 0.485 193 E N 1.939 122.252 120.200 0.189 0.000 2.442 193 E HA 0.136 4.484 4.350 -0.003 0.000 0.195 193 E C 0.320 177.081 176.600 0.268 0.000 1.030 193 E CA 0.418 56.941 56.400 0.206 0.000 0.869 193 E CB 0.355 30.126 29.700 0.118 0.000 0.857 193 E HN 0.409 nan 8.360 nan 0.000 0.505 194 R N 0.965 121.591 120.500 0.210 0.000 2.402 194 R HA 0.337 4.676 4.340 -0.003 0.000 0.290 194 R C 1.093 177.460 176.300 0.112 0.000 1.321 194 R CA -0.152 56.039 56.100 0.153 0.000 1.283 194 R CB 0.707 31.087 30.300 0.132 0.000 1.111 194 R HN -0.028 nan 8.270 nan 0.000 0.578 195 L N 1.037 122.266 121.223 0.010 0.000 2.191 195 L HA -0.180 4.158 4.340 -0.003 0.000 0.212 195 L C 2.245 179.151 176.870 0.059 0.000 1.103 195 L CA 1.446 56.259 54.840 -0.045 0.000 0.769 195 L CB -0.077 41.807 42.059 -0.292 0.000 0.908 195 L HN 0.621 nan 8.230 nan 0.000 0.438 196 E N 0.150 120.378 120.200 0.046 0.000 2.106 196 E HA -0.229 4.119 4.350 -0.003 0.000 0.192 196 E C 1.574 178.246 176.600 0.120 0.000 0.984 196 E CA 1.237 57.682 56.400 0.074 0.000 0.806 196 E CB 0.207 29.933 29.700 0.043 0.000 0.750 196 E HN 0.397 nan 8.360 nan 0.000 0.458 197 D N -0.190 120.290 120.400 0.133 0.000 2.117 197 D HA -0.163 4.475 4.640 -0.003 0.000 0.197 197 D C 1.519 177.838 176.300 0.033 0.000 0.987 197 D CA 0.724 54.828 54.000 0.173 0.000 0.829 197 D CB -0.350 40.593 40.800 0.238 0.000 0.961 197 D HN 0.192 nan 8.370 nan 0.000 0.460 198 F N 0.919 120.821 119.950 -0.080 0.000 2.102 198 F HA -0.203 4.322 4.527 -0.003 0.000 0.298 198 F C 2.407 178.064 175.800 -0.239 0.000 1.105 198 F CA 1.757 59.636 58.000 -0.201 0.000 1.239 198 F CB -0.528 38.381 39.000 -0.153 0.000 0.991 198 F HN 0.053 nan 8.300 nan 0.000 0.474 199 H N 0.248 119.195 119.070 -0.205 0.000 2.319 199 H HA -0.190 4.364 4.556 -0.004 0.000 0.297 199 H C 2.048 177.161 175.328 -0.359 0.000 1.097 199 H CA 2.502 58.388 56.048 -0.270 0.000 1.285 199 H CB -0.545 29.148 29.762 -0.115 0.000 1.368 199 H HN 0.173 nan 8.280 nan 0.000 0.495 200 N N 0.211 118.690 118.700 -0.369 0.000 2.244 200 N HA -0.121 4.617 4.740 -0.003 0.000 0.183 200 N C 2.044 177.141 175.510 -0.688 0.000 1.016 200 N CA 1.073 53.889 53.050 -0.390 0.000 0.866 200 N CB -0.434 38.036 38.487 -0.028 0.000 0.980 200 N HN 0.394 nan 8.380 nan 0.000 0.430 201 L N 0.858 121.417 121.223 -1.107 0.000 2.017 201 L HA -0.064 4.274 4.340 -0.003 0.000 0.208 201 L C 1.920 178.237 176.870 -0.922 0.000 1.073 201 L CA 1.407 55.408 54.840 -1.399 0.000 0.745 201 L CB -0.676 40.587 42.059 -1.328 0.000 0.894 201 L HN -0.112 nan 8.230 nan 0.000 0.432 202 V N 0.080 119.440 119.914 -0.922 0.000 2.427 202 V HA -0.235 3.883 4.120 -0.003 0.000 0.248 202 V C 2.810 178.515 176.094 -0.648 0.000 1.051 202 V CA 1.799 63.662 62.300 -0.729 0.000 1.048 202 V CB -0.865 30.580 31.823 -0.631 0.000 0.666 202 V HN 0.531 nan 8.190 nan 0.000 0.456 203 R N 1.448 121.562 120.500 -0.644 0.000 2.091 203 R HA -0.128 4.210 4.340 -0.003 0.000 0.238 203 R C 2.130 178.159 176.300 -0.453 0.000 1.136 203 R CA 2.038 57.831 56.100 -0.512 0.000 0.959 203 R CB -1.036 28.965 30.300 -0.499 0.000 0.856 203 R HN 0.431 nan 8.270 nan 0.000 0.437 204 A N 0.400 122.945 122.820 -0.457 0.000 1.902 204 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 204 A C 2.277 179.572 177.584 -0.482 0.000 1.181 204 A CA 1.598 53.416 52.037 -0.365 0.000 0.623 204 A CB -0.609 18.239 19.000 -0.252 0.000 0.818 204 A HN 0.372 nan 8.150 nan 0.000 0.443 205 L N -0.858 119.935 121.223 -0.716 0.000 2.291 205 L HA -0.168 4.170 4.340 -0.003 0.000 0.214 205 L C 2.658 178.694 176.870 -1.391 0.000 1.120 205 L CA 0.852 55.041 54.840 -1.085 0.000 0.799 205 L CB -0.426 40.798 42.059 -1.391 0.000 0.925 205 L HN 0.485 nan 8.230 nan 0.000 0.446 206 Q N -0.471 118.733 119.800 -0.993 0.000 2.291 206 Q HA -0.227 4.111 4.340 -0.003 0.000 0.206 206 Q C 2.125 177.935 176.000 -0.316 0.000 0.976 206 Q CA 0.972 56.426 55.803 -0.582 0.000 0.875 206 Q CB -0.023 28.501 28.738 -0.356 0.000 0.927 206 Q HN 0.426 nan 8.270 nan 0.000 0.450 207 Q N 1.118 120.729 119.800 -0.314 0.000 2.389 207 Q HA -0.017 4.322 4.340 -0.003 0.000 0.204 207 Q C 0.508 176.427 176.000 -0.135 0.000 0.944 207 Q CA 0.330 56.022 55.803 -0.186 0.000 0.908 207 Q CB 0.351 28.985 28.738 -0.174 0.000 1.002 207 Q HN 0.267 nan 8.270 nan 0.000 0.493 208 V N -0.597 119.218 119.914 -0.166 0.000 2.881 208 V HA 0.162 4.280 4.120 -0.003 0.000 0.303 208 V C 1.207 177.325 176.094 0.040 0.000 1.070 208 V CA -0.435 61.827 62.300 -0.063 0.000 1.074 208 V CB 1.022 32.805 31.823 -0.067 0.000 1.012 208 V HN 0.035 nan 8.190 nan 0.000 0.482 209 K N 0.979 121.423 120.400 0.072 0.000 2.103 209 K HA -0.172 4.146 4.320 -0.003 0.000 0.207 209 K C 2.022 178.764 176.600 0.236 0.000 1.048 209 K CA 1.800 58.163 56.287 0.127 0.000 0.930 209 K CB -0.092 32.482 32.500 0.124 0.000 0.716 209 K HN 0.934 nan 8.250 nan 0.000 0.444 210 E N 0.570 120.925 120.200 0.258 0.000 2.118 210 E HA -0.192 4.156 4.350 -0.003 0.000 0.195 210 E C 1.585 178.291 176.600 0.177 0.000 0.992 210 E CA 1.115 57.667 56.400 0.253 0.000 0.804 210 E CB -0.060 29.743 29.700 0.171 0.000 0.741 210 E HN 0.198 nan 8.360 nan 0.000 0.458 211 F N 0.821 120.752 119.950 -0.031 0.000 2.604 211 F HA -0.012 4.513 4.527 -0.003 0.000 0.298 211 F C 2.003 177.727 175.800 -0.126 0.000 1.131 211 F CA 0.723 58.656 58.000 -0.112 0.000 1.457 211 F CB 0.102 38.995 39.000 -0.179 0.000 1.095 211 F HN -0.035 nan 8.300 nan 0.000 0.574 212 R N -1.361 119.165 120.500 0.043 0.000 2.313 212 R HA 0.040 4.378 4.340 -0.003 0.000 0.199 212 R C 1.120 177.283 176.300 -0.228 0.000 0.958 212 R CA 0.482 56.526 56.100 -0.094 0.000 1.047 212 R CB -0.589 29.644 30.300 -0.111 0.000 0.955 212 R HN 0.283 nan 8.270 nan 0.000 0.481 213 H N -0.261 118.766 119.070 -0.071 0.000 2.549 213 H HA 0.244 4.798 4.556 -0.003 0.000 0.279 213 H C -0.316 174.904 175.328 -0.179 0.000 1.018 213 H CA -0.104 55.889 56.048 -0.091 0.000 1.175 213 H CB 0.405 30.134 29.762 -0.055 0.000 1.485 213 H HN 0.046 nan 8.280 nan 0.000 0.543 214 N N 1.554 120.186 118.700 -0.115 0.000 2.415 214 N HA 0.023 4.761 4.740 -0.003 0.000 0.246 214 N C 1.466 176.961 175.510 -0.026 0.000 1.078 214 N CA 0.000 52.989 53.050 -0.102 0.000 0.942 214 N CB 1.469 39.865 38.487 -0.152 0.000 1.140 214 N HN 0.327 nan 8.380 nan 0.000 0.501 215 R N 2.374 122.883 120.500 0.015 0.000 2.096 215 R HA -0.002 4.336 4.340 -0.003 0.000 0.235 215 R C 0.313 176.639 176.300 0.044 0.000 1.127 215 R CA 1.221 57.341 56.100 0.035 0.000 0.968 215 R CB 0.391 30.729 30.300 0.064 0.000 0.861 215 R HN 0.450 nan 8.270 nan 0.000 0.440 216 R N -0.436 120.107 120.500 0.071 0.000 2.604 216 R HA 0.222 4.560 4.340 -0.003 0.000 0.281 216 R C -2.112 174.296 176.300 0.180 0.000 1.020 216 R CA -0.593 55.572 56.100 0.108 0.000 0.899 216 R CB 1.241 31.580 30.300 0.065 0.000 1.205 216 R HN 0.069 nan 8.270 nan 0.000 0.450 217 F N 4.578 124.562 119.950 0.057 0.000 2.579 217 F HA 0.501 5.027 4.527 -0.003 0.000 0.325 217 F C 0.265 176.107 175.800 0.071 0.000 1.162 217 F CA 0.906 58.910 58.000 0.007 0.000 0.946 217 F CB 1.663 40.620 39.000 -0.071 0.000 1.211 217 F HN 0.912 nan 8.300 nan 0.000 0.447 218 G N 4.311 112.979 108.800 -0.221 0.000 2.498 218 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.245 218 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.245 218 G C -0.377 174.524 174.900 0.002 0.000 1.204 218 G CA -0.023 44.976 45.100 -0.168 0.000 0.933 218 G HN 1.417 nan 8.290 nan 0.000 0.574 219 H N -0.119 118.939 119.070 -0.020 0.000 2.680 219 H HA -0.115 4.439 4.556 -0.003 0.000 0.328 219 H C -1.967 173.338 175.328 -0.038 0.000 1.139 219 H CA 1.303 57.343 56.048 -0.013 0.000 1.124 219 H CB -1.901 27.862 29.762 0.002 0.000 1.584 219 H HN 0.739 nan 8.280 nan 0.000 0.410 220 P HA 0.235 nan 4.420 nan 0.000 0.290 220 P C -0.114 177.130 177.300 -0.093 0.000 1.283 220 P CA -0.495 62.577 63.100 -0.047 0.000 0.869 220 P CB 1.440 33.122 31.700 -0.029 0.000 1.100 221 T N 2.593 117.084 114.554 -0.104 0.000 2.727 221 T HA 0.347 4.695 4.350 -0.003 0.000 0.298 221 T C 0.322 174.993 174.700 -0.048 0.000 0.942 221 T CA -0.207 61.845 62.100 -0.081 0.000 0.997 221 T CB -0.371 68.467 68.868 -0.050 0.000 0.917 221 T HN 0.183 nan 8.240 nan 0.000 0.487 222 L N 4.369 125.558 121.223 -0.057 0.000 2.292 222 L HA 0.592 4.930 4.340 -0.003 0.000 0.284 222 L C -0.372 176.482 176.870 -0.027 0.000 1.065 222 L CA -0.937 53.881 54.840 -0.037 0.000 0.806 222 L CB 1.004 43.033 42.059 -0.051 0.000 1.175 222 L HN 0.373 nan 8.230 nan 0.000 0.431 223 L N 3.018 124.243 121.223 0.003 0.000 2.381 223 L HA 0.932 5.270 4.340 -0.003 0.000 0.274 223 L C -0.197 176.720 176.870 0.079 0.000 0.988 223 L CA 0.226 55.078 54.840 0.019 0.000 0.824 223 L CB 1.662 43.729 42.059 0.014 0.000 1.263 223 L HN 0.581 nan 8.230 nan 0.000 0.410 224 G N 1.495 110.374 108.800 0.131 0.000 2.687 224 G HA2 0.632 4.590 3.960 -0.003 0.000 0.291 224 G HA3 0.632 4.590 3.960 -0.003 0.000 0.291 224 G C -1.406 173.653 174.900 0.265 0.000 1.420 224 G CA -0.122 45.099 45.100 0.201 0.000 0.796 224 G HN 0.662 nan 8.290 nan 0.000 0.485 225 T N -1.847 112.844 114.554 0.228 0.000 2.807 225 T HA 0.628 4.976 4.350 -0.003 0.000 0.279 225 T C 0.020 174.811 174.700 0.150 0.000 0.993 225 T CA -0.529 61.651 62.100 0.133 0.000 0.970 225 T CB 1.718 70.590 68.868 0.006 0.000 0.950 225 T HN 0.576 nan 8.240 nan 0.000 0.441 226 M N 3.226 122.885 119.600 0.099 0.000 2.200 226 M HA 0.467 4.945 4.480 -0.003 0.000 0.355 226 M C -0.159 176.081 176.300 -0.100 0.000 1.283 226 M CA 0.288 55.536 55.300 -0.087 0.000 1.124 226 M CB 0.522 33.099 32.600 -0.038 0.000 1.625 226 M HN 0.904 nan 8.290 nan 0.000 0.463 227 S N 5.454 121.069 115.700 -0.142 0.000 2.537 227 S HA 0.654 5.122 4.470 -0.003 0.000 0.270 227 S C -2.873 171.691 174.600 -0.059 0.000 1.142 227 S CA -1.253 56.908 58.200 -0.065 0.000 0.870 227 S CB 1.714 64.906 63.200 -0.013 0.000 1.112 227 S HN 0.460 nan 8.310 nan 0.000 0.466 228 P HA 0.076 nan 4.420 nan 0.000 0.265 228 P C 0.874 178.190 177.300 0.027 0.000 1.187 228 P CA -0.302 62.794 63.100 -0.007 0.000 0.766 228 P CB 0.377 32.079 31.700 0.004 0.000 0.820 229 L N 3.408 124.658 121.223 0.045 0.000 2.042 229 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 229 L C 1.524 178.459 176.870 0.108 0.000 1.076 229 L CA 2.096 56.996 54.840 0.100 0.000 0.749 229 L CB -1.141 40.989 42.059 0.120 0.000 0.893 229 L HN 0.281 nan 8.230 nan 0.000 0.432 230 D N -0.211 120.240 120.400 0.085 0.000 2.123 230 D HA -0.206 4.432 4.640 -0.003 0.000 0.196 230 D C 2.093 178.447 176.300 0.089 0.000 0.992 230 D CA 1.566 55.619 54.000 0.088 0.000 0.833 230 D CB -0.006 40.834 40.800 0.066 0.000 0.954 230 D HN 0.566 nan 8.370 nan 0.000 0.455 231 E N -0.042 120.200 120.200 0.070 0.000 2.106 231 E HA -0.104 4.244 4.350 -0.003 0.000 0.192 231 E C 2.375 179.022 176.600 0.079 0.000 0.984 231 E CA 0.440 56.877 56.400 0.061 0.000 0.806 231 E CB 0.035 29.758 29.700 0.038 0.000 0.750 231 E HN 0.361 nan 8.360 nan 0.000 0.458 232 I N 1.030 121.661 120.570 0.103 0.000 2.202 232 I HA -0.248 3.920 4.170 -0.003 0.000 0.242 232 I C 2.338 178.588 176.117 0.221 0.000 1.091 232 I CA 0.959 62.346 61.300 0.145 0.000 1.368 232 I CB -0.189 37.907 38.000 0.160 0.000 1.058 232 I HN 0.080 nan 8.210 nan 0.000 0.410 233 L N 0.405 121.763 121.223 0.224 0.000 2.275 233 L HA -0.160 4.178 4.340 -0.003 0.000 0.215 233 L C 2.396 179.427 176.870 0.269 0.000 1.119 233 L CA 1.095 56.108 54.840 0.289 0.000 0.790 233 L CB -0.606 41.580 42.059 0.212 0.000 0.919 233 L HN 0.293 nan 8.230 nan 0.000 0.443 234 E N 0.518 120.822 120.200 0.174 0.000 2.085 234 E HA -0.251 4.098 4.350 -0.003 0.000 0.194 234 E C 2.078 178.757 176.600 0.131 0.000 0.994 234 E CA 1.161 57.645 56.400 0.139 0.000 0.801 234 E CB -0.057 29.696 29.700 0.089 0.000 0.743 234 E HN 0.458 nan 8.360 nan 0.000 0.453 235 K N 0.064 120.498 120.400 0.056 0.000 2.113 235 K HA -0.155 4.163 4.320 -0.003 0.000 0.208 235 K C 1.751 178.352 176.600 0.002 0.000 1.047 235 K CA 1.249 57.492 56.287 -0.073 0.000 0.928 235 K CB -0.173 32.146 32.500 -0.301 0.000 0.716 235 K HN 0.107 nan 8.250 nan 0.000 0.446 236 F N 0.076 120.216 119.950 0.317 0.000 2.615 236 F HA 0.072 4.597 4.527 -0.003 0.000 0.297 236 F C 2.122 178.192 175.800 0.450 0.000 1.124 236 F CA 0.394 58.627 58.000 0.389 0.000 1.451 236 F CB -0.104 38.952 39.000 0.094 0.000 1.103 236 F HN -0.032 nan 8.300 nan 0.000 0.569 237 A N -1.109 121.970 122.820 0.431 0.000 2.178 237 A HA 0.078 4.396 4.320 -0.003 0.000 0.211 237 A C 1.423 179.133 177.584 0.211 0.000 1.157 237 A CA 0.047 52.249 52.037 0.276 0.000 0.780 237 A CB -0.233 18.892 19.000 0.209 0.000 0.828 237 A HN 0.064 nan 8.150 nan 0.000 0.476 238 Q N 0.000 119.953 119.800 0.256 0.000 2.315 238 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 238 Q CA 0.000 55.924 55.803 0.202 0.000 1.022 238 Q CB 0.000 28.831 28.738 0.154 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481