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 3g1z_1_A DATA FIRST_RESID 5 DATA SEQUENCE ATWQPSASIP NLLKRAAIMA EIRRFFADRG VLEVETPCMS QATVTDIHLF DATA SEQUENCE PFETRFVGXX XSQGINLYLM TSPEYHMKRL LAAGCGPVFQ LCRSFRNEEM DATA SEQUENCE GRHHNPEFTM LEWYRPHYDM YRLMNEVDDL LQQVLDCQPA ESLSYQQAFQ DATA SEQUENCE RHLEIDPLSA DKTQLREAAA KLDLSNIADT EEDRDTLLQL LFTMGVEPHI DATA SEQUENCE GKEKPTFIYH FPASQASLAQ ISTEDHRVAE RFEVYYKGIE LANGFHELTD DATA SEQUENCE AREQQQRFEQ DNRKRAARXL PQQPIDQNLL DALAAGLPDC SGVALGVDRL DATA SEQUENCE VMLALGAESL ADVIAFTVDR A 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.444 177.584 -0.233 0.000 1.274 5 A CA 0.000 51.942 52.037 -0.159 0.000 0.836 5 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 6 T N -0.771 113.750 114.554 -0.055 0.000 2.849 6 T HA -0.188 4.276 4.350 0.190 0.000 0.270 6 T C 1.719 176.450 174.700 0.052 0.000 1.066 6 T CA 2.185 64.286 62.100 0.001 0.000 1.130 6 T CB -0.598 68.308 68.868 0.063 0.000 0.864 6 T HN 1.344 nan 8.240 nan 0.000 0.481 7 W N 1.993 123.342 121.300 0.082 0.000 2.392 7 W HA 0.041 4.814 4.660 0.189 0.000 0.279 7 W C 0.356 176.993 176.519 0.197 0.000 1.225 7 W CA -0.259 57.151 57.345 0.107 0.000 1.233 7 W CB -0.686 28.813 29.460 0.066 0.000 1.122 7 W HN 0.302 nan 8.180 nan 0.000 0.561 8 Q N 1.831 121.215 119.800 -0.694 0.000 2.417 8 Q HA 0.183 4.637 4.340 0.190 0.000 0.241 8 Q C -2.033 173.845 176.000 -0.205 0.000 1.008 8 Q CA -1.897 53.468 55.803 -0.730 0.000 0.901 8 Q CB 0.014 28.183 28.738 -0.949 0.000 1.259 8 Q HN -0.196 nan 8.270 nan 0.000 0.489 9 P HA -0.014 nan 4.420 nan 0.000 0.269 9 P C -0.165 176.877 177.300 -0.430 0.000 1.215 9 P CA 0.184 62.854 63.100 -0.716 0.000 0.780 9 P CB 0.747 32.059 31.700 -0.648 0.000 0.898 10 S N 0.657 116.099 115.700 -0.431 0.000 2.348 10 S HA -0.031 4.553 4.470 0.190 0.000 0.221 10 S C 1.016 175.499 174.600 -0.196 0.000 1.033 10 S CA 1.290 59.357 58.200 -0.222 0.000 1.010 10 S CB -0.465 62.646 63.200 -0.148 0.000 0.891 10 S HN 0.700 nan 8.310 nan 0.000 0.442 11 A N 2.004 124.689 122.820 -0.225 0.000 2.327 11 A HA 0.586 5.020 4.320 0.190 0.000 0.283 11 A C 0.557 178.050 177.584 -0.151 0.000 1.127 11 A CA -0.585 51.360 52.037 -0.153 0.000 0.810 11 A CB 0.348 19.273 19.000 -0.124 0.000 1.066 11 A HN 0.433 nan 8.150 nan 0.000 0.492 12 S N 1.773 117.412 115.700 -0.103 0.000 2.576 12 S HA 0.155 4.738 4.470 0.190 0.000 0.272 12 S C 1.108 175.668 174.600 -0.066 0.000 1.352 12 S CA -0.410 57.742 58.200 -0.082 0.000 1.021 12 S CB 0.151 63.317 63.200 -0.057 0.000 0.887 12 S HN 0.452 nan 8.310 nan 0.000 0.542 13 I N 2.093 122.635 120.570 -0.048 0.000 2.179 13 I HA -0.005 4.279 4.170 0.190 0.000 0.242 13 I C -0.553 175.553 176.117 -0.019 0.000 1.088 13 I CA 0.414 61.698 61.300 -0.027 0.000 1.357 13 I CB -3.050 34.945 38.000 -0.009 0.000 1.051 13 I HN 0.546 nan 8.210 nan 0.000 0.409 14 P HA -0.114 nan 4.420 nan 0.000 0.216 14 P C 1.332 178.623 177.300 -0.014 0.000 1.153 14 P CA 1.412 64.505 63.100 -0.012 0.000 0.858 14 P CB -0.094 31.599 31.700 -0.012 0.000 0.789 15 N N -0.779 117.908 118.700 -0.022 0.000 2.166 15 N HA -0.086 4.768 4.740 0.190 0.000 0.186 15 N C 1.646 177.144 175.510 -0.019 0.000 1.019 15 N CA 0.974 54.011 53.050 -0.022 0.000 0.856 15 N CB -0.999 37.470 38.487 -0.031 0.000 0.993 15 N HN 0.178 nan 8.380 nan 0.000 0.426 16 L N 0.139 121.348 121.223 -0.024 0.000 2.291 16 L HA -0.010 4.444 4.340 0.190 0.000 0.214 16 L C 1.821 178.691 176.870 -0.001 0.000 1.120 16 L CA 0.449 55.279 54.840 -0.016 0.000 0.799 16 L CB -0.241 41.803 42.059 -0.025 0.000 0.925 16 L HN 0.148 nan 8.230 nan 0.000 0.446 17 L N -0.469 120.753 121.223 -0.001 0.000 2.068 17 L HA -0.144 4.310 4.340 0.190 0.000 0.204 17 L C 2.620 179.494 176.870 0.007 0.000 1.076 17 L CA 0.761 55.605 54.840 0.006 0.000 0.753 17 L CB -0.459 41.603 42.059 0.005 0.000 0.910 17 L HN 0.108 nan 8.230 nan 0.000 0.439 18 K N 0.925 121.327 120.400 0.003 0.000 2.103 18 K HA -0.206 4.228 4.320 0.190 0.000 0.207 18 K C 2.205 178.809 176.600 0.007 0.000 1.048 18 K CA 1.424 57.714 56.287 0.004 0.000 0.930 18 K CB -0.248 32.253 32.500 0.001 0.000 0.716 18 K HN 0.039 nan 8.250 nan 0.000 0.444 19 R N -0.198 120.306 120.500 0.006 0.000 2.094 19 R HA -0.157 4.297 4.340 0.190 0.000 0.239 19 R C 2.062 178.374 176.300 0.019 0.000 1.137 19 R CA 1.754 57.861 56.100 0.012 0.000 0.943 19 R CB -0.583 29.722 30.300 0.009 0.000 0.850 19 R HN 0.280 nan 8.270 nan 0.000 0.433 20 A N 0.613 123.445 122.820 0.020 0.000 1.940 20 A HA -0.138 4.296 4.320 0.190 0.000 0.219 20 A C 2.356 179.955 177.584 0.026 0.000 1.176 20 A CA 1.832 53.885 52.037 0.026 0.000 0.631 20 A CB -0.756 18.259 19.000 0.025 0.000 0.814 20 A HN 0.587 nan 8.150 nan 0.000 0.446 21 A N -0.216 122.616 122.820 0.019 0.000 1.933 21 A HA -0.051 4.382 4.320 0.190 0.000 0.218 21 A C 2.113 179.706 177.584 0.016 0.000 1.175 21 A CA 1.471 53.519 52.037 0.017 0.000 0.628 21 A CB -0.556 18.451 19.000 0.012 0.000 0.814 21 A HN 0.504 nan 8.150 nan 0.000 0.444 22 I N -0.664 119.914 120.570 0.014 0.000 2.179 22 I HA -0.275 4.009 4.170 0.190 0.000 0.242 22 I C 2.609 178.738 176.117 0.019 0.000 1.088 22 I CA 1.151 62.457 61.300 0.009 0.000 1.357 22 I CB -0.329 37.675 38.000 0.007 0.000 1.051 22 I HN 0.251 nan 8.210 nan 0.000 0.409 23 M N 0.454 120.075 119.600 0.034 0.000 2.106 23 M HA -0.247 4.347 4.480 0.190 0.000 0.259 23 M C 2.578 178.917 176.300 0.065 0.000 1.068 23 M CA 2.182 57.517 55.300 0.057 0.000 1.100 23 M CB -1.414 31.222 32.600 0.061 0.000 1.351 23 M HN 0.359 nan 8.290 nan 0.000 0.404 24 A N -0.403 122.446 122.820 0.049 0.000 1.898 24 A HA -0.193 4.241 4.320 0.190 0.000 0.216 24 A C 2.125 179.733 177.584 0.039 0.000 1.181 24 A CA 1.870 53.937 52.037 0.050 0.000 0.620 24 A CB -0.770 18.253 19.000 0.038 0.000 0.819 24 A HN 0.598 nan 8.150 nan 0.000 0.442 25 E N -0.168 120.044 120.200 0.020 0.000 2.110 25 E HA -0.168 4.296 4.350 0.190 0.000 0.193 25 E C 1.812 178.403 176.600 -0.014 0.000 0.988 25 E CA 1.219 57.621 56.400 0.002 0.000 0.804 25 E CB -0.214 29.480 29.700 -0.010 0.000 0.745 25 E HN 0.687 nan 8.360 nan 0.000 0.458 26 I N 0.305 120.865 120.570 -0.017 0.000 2.202 26 I HA -0.242 4.042 4.170 0.190 0.000 0.242 26 I C 2.665 178.783 176.117 0.001 0.000 1.091 26 I CA 0.969 62.241 61.300 -0.046 0.000 1.368 26 I CB -0.242 37.768 38.000 0.017 0.000 1.058 26 I HN 0.065 nan 8.210 nan 0.000 0.410 27 R N 0.413 120.956 120.500 0.073 0.000 2.096 27 R HA -0.115 4.339 4.340 0.190 0.000 0.235 27 R C 2.442 178.782 176.300 0.067 0.000 1.127 27 R CA 1.163 57.340 56.100 0.129 0.000 0.968 27 R CB -0.232 30.194 30.300 0.209 0.000 0.861 27 R HN 0.355 nan 8.270 nan 0.000 0.440 28 R N -0.486 120.032 120.500 0.030 0.000 2.092 28 R HA -0.106 4.348 4.340 0.190 0.000 0.231 28 R C 2.077 178.332 176.300 -0.075 0.000 1.119 28 R CA 1.159 57.257 56.100 -0.004 0.000 0.970 28 R CB -0.323 29.976 30.300 -0.001 0.000 0.864 28 R HN 0.175 nan 8.270 nan 0.000 0.440 29 F N 0.748 120.521 119.950 -0.294 0.000 2.065 29 F HA -0.256 4.385 4.527 0.190 0.000 0.298 29 F C 1.678 177.115 175.800 -0.605 0.000 1.112 29 F CA 1.717 59.414 58.000 -0.503 0.000 1.212 29 F CB -0.285 38.272 39.000 -0.737 0.000 0.975 29 F HN -0.126 nan 8.300 nan 0.000 0.476 30 F N 0.043 119.824 119.950 -0.281 0.000 2.206 30 F HA -0.018 4.624 4.527 0.191 0.000 0.298 30 F C 2.534 178.210 175.800 -0.206 0.000 1.090 30 F CA 0.802 58.557 58.000 -0.409 0.000 1.323 30 F CB -1.152 37.306 39.000 -0.902 0.000 1.028 30 F HN 0.065 nan 8.300 nan 0.000 0.492 31 A N 0.241 123.082 122.820 0.035 0.000 1.883 31 A HA -0.232 4.202 4.320 0.190 0.000 0.217 31 A C 1.838 179.403 177.584 -0.033 0.000 1.186 31 A CA 2.226 54.293 52.037 0.051 0.000 0.624 31 A CB -0.853 18.181 19.000 0.057 0.000 0.822 31 A HN 0.259 nan 8.150 nan 0.000 0.444 32 D N -0.791 119.533 120.400 -0.127 0.000 2.263 32 D HA -0.070 4.684 4.640 0.190 0.000 0.208 32 D C 1.770 177.966 176.300 -0.173 0.000 0.971 32 D CA 0.900 54.805 54.000 -0.158 0.000 0.867 32 D CB -0.183 40.484 40.800 -0.221 0.000 0.929 32 D HN 0.489 nan 8.370 nan 0.000 0.492 33 R N -0.822 119.553 120.500 -0.209 0.000 2.393 33 R HA 0.267 4.721 4.340 0.190 0.000 0.244 33 R C 1.026 177.317 176.300 -0.016 0.000 0.920 33 R CA 0.364 56.374 56.100 -0.150 0.000 1.076 33 R CB 0.731 30.874 30.300 -0.263 0.000 1.119 33 R HN 0.038 nan 8.270 nan 0.000 0.524 34 G N 1.229 110.037 108.800 0.013 0.000 2.198 34 G HA2 -0.247 3.826 3.960 0.190 0.000 0.260 34 G HA3 -0.247 3.826 3.960 0.190 0.000 0.260 34 G C 0.025 174.991 174.900 0.110 0.000 1.025 34 G CA 0.100 45.238 45.100 0.062 0.000 0.769 34 G HN 0.144 nan 8.290 nan 0.000 0.507 35 V N 1.072 121.083 119.914 0.161 0.000 2.432 35 V HA 0.574 4.808 4.120 0.190 0.000 0.275 35 V C 0.742 177.017 176.094 0.301 0.000 1.043 35 V CA -0.729 61.710 62.300 0.232 0.000 0.925 35 V CB 1.518 33.522 31.823 0.301 0.000 0.985 35 V HN 0.515 nan 8.190 nan 0.000 0.466 36 L N 4.709 126.048 121.223 0.193 0.000 2.380 36 L HA 0.404 4.858 4.340 0.190 0.000 0.273 36 L C 0.238 177.070 176.870 -0.064 0.000 1.138 36 L CA 0.459 55.359 54.840 0.101 0.000 0.832 36 L CB 0.791 42.877 42.059 0.045 0.000 1.124 36 L HN 0.802 nan 8.230 nan 0.000 0.454 37 E N 3.887 123.924 120.200 -0.272 0.000 2.283 37 E HA 0.536 5.000 4.350 0.190 0.000 0.278 37 E C -1.139 175.222 176.600 -0.398 0.000 1.027 37 E CA -0.708 55.209 56.400 -0.806 0.000 0.843 37 E CB 1.167 30.343 29.700 -0.872 0.000 1.062 37 E HN 0.618 nan 8.360 nan 0.000 0.401 38 V N 0.627 120.317 119.914 -0.374 0.000 3.074 38 V HA 0.629 4.863 4.120 0.190 0.000 0.314 38 V C -0.929 175.063 176.094 -0.169 0.000 1.117 38 V CA -0.883 61.302 62.300 -0.190 0.000 1.014 38 V CB 1.929 33.688 31.823 -0.108 0.000 1.057 38 V HN 0.726 nan 8.190 nan 0.000 0.438 39 E N 1.509 121.643 120.200 -0.110 0.000 2.224 39 E HA 0.652 5.115 4.350 0.190 0.000 0.265 39 E C -0.658 175.895 176.600 -0.078 0.000 0.878 39 E CA -0.565 55.782 56.400 -0.089 0.000 0.759 39 E CB 2.270 31.922 29.700 -0.079 0.000 1.164 39 E HN 1.048 nan 8.360 nan 0.000 0.414 40 T N -0.450 114.058 114.554 -0.077 0.000 2.926 40 T HA 0.618 5.082 4.350 0.190 0.000 0.289 40 T C -2.556 172.032 174.700 -0.187 0.000 1.054 40 T CA -2.408 59.616 62.100 -0.126 0.000 1.015 40 T CB 1.211 70.044 68.868 -0.058 0.000 1.167 40 T HN 0.034 nan 8.240 nan 0.000 0.526 41 P HA 0.282 nan 4.420 nan 0.000 0.269 41 P C 0.172 177.381 177.300 -0.152 0.000 1.215 41 P CA -0.538 62.386 63.100 -0.292 0.000 0.780 41 P CB 0.203 31.639 31.700 -0.440 0.000 0.898 42 C N 0.503 119.753 119.300 -0.084 0.000 2.673 42 C HA 0.215 4.789 4.460 0.190 0.000 0.264 42 C C 0.816 175.752 174.990 -0.090 0.000 1.304 42 C CA 0.275 59.287 59.018 -0.010 0.000 1.727 42 C CB -1.250 26.502 27.740 0.021 0.000 1.932 42 C HN 0.481 nan 8.230 nan 0.000 0.563 43 M N 0.032 119.566 119.600 -0.111 0.000 2.395 43 M HA 0.438 5.032 4.480 0.190 0.000 0.307 43 M C -0.532 175.768 176.300 0.000 0.000 1.091 43 M CA 0.252 55.499 55.300 -0.089 0.000 0.919 43 M CB 1.942 34.436 32.600 -0.177 0.000 1.662 43 M HN -0.037 nan 8.290 nan 0.000 0.440 44 S N 0.348 116.110 115.700 0.103 0.000 2.569 44 S HA 0.348 4.931 4.470 0.190 0.000 0.280 44 S C 0.076 174.803 174.600 0.212 0.000 1.111 44 S CA -0.558 57.750 58.200 0.181 0.000 0.887 44 S CB 1.975 65.333 63.200 0.265 0.000 1.095 44 S HN 0.863 nan 8.310 nan 0.000 0.476 45 Q N 0.976 120.888 119.800 0.186 0.000 2.472 45 Q HA 0.224 4.678 4.340 0.190 0.000 0.208 45 Q C 0.501 176.639 176.000 0.230 0.000 0.958 45 Q CA 0.559 56.488 55.803 0.210 0.000 0.932 45 Q CB 0.229 29.056 28.738 0.149 0.000 1.007 45 Q HN 0.619 nan 8.270 nan 0.000 0.508 46 A N -0.312 122.607 122.820 0.166 0.000 2.387 46 A HA 0.710 5.144 4.320 0.190 0.000 0.303 46 A C -0.433 177.091 177.584 -0.099 0.000 1.145 46 A CA -0.437 51.608 52.037 0.013 0.000 0.801 46 A CB 2.061 21.064 19.000 0.005 0.000 1.342 46 A HN 0.001 nan 8.150 nan 0.000 0.440 47 T N -1.506 112.855 114.554 -0.323 0.000 2.626 47 T HA 0.630 5.094 4.350 0.190 0.000 0.279 47 T C -0.773 173.774 174.700 -0.255 0.000 0.983 47 T CA 0.324 62.206 62.100 -0.363 0.000 1.059 47 T CB 0.946 69.321 68.868 -0.822 0.000 1.396 47 T HN 1.670 nan 8.240 nan 0.000 0.519 48 V N 0.981 120.749 119.914 -0.242 0.000 2.716 48 V HA 0.649 4.883 4.120 0.190 0.000 0.304 48 V C 1.243 177.185 176.094 -0.253 0.000 1.053 48 V CA 0.256 62.414 62.300 -0.237 0.000 0.984 48 V CB 0.866 32.570 31.823 -0.198 0.000 1.021 48 V HN 1.090 nan 8.190 nan 0.000 0.467 49 T N -1.888 112.488 114.554 -0.296 0.000 3.037 49 T HA 0.051 4.515 4.350 0.190 0.000 0.252 49 T C 0.676 175.289 174.700 -0.145 0.000 1.073 49 T CA 0.495 62.458 62.100 -0.227 0.000 1.091 49 T CB -0.316 68.408 68.868 -0.240 0.000 0.935 49 T HN 0.825 nan 8.240 nan 0.000 0.488 50 D N 1.613 121.943 120.400 -0.117 0.000 2.658 50 D HA -0.060 4.694 4.640 0.190 0.000 0.230 50 D C 1.019 177.223 176.300 -0.161 0.000 1.118 50 D CA -0.142 53.791 54.000 -0.111 0.000 0.848 50 D CB 0.183 40.952 40.800 -0.053 0.000 1.160 50 D HN 0.291 nan 8.370 nan 0.000 0.497 51 I N 4.350 124.757 120.570 -0.272 0.000 2.614 51 I HA -0.242 4.041 4.170 0.190 0.000 0.258 51 I C 1.108 177.093 176.117 -0.220 0.000 1.189 51 I CA 0.726 61.859 61.300 -0.279 0.000 1.462 51 I CB -0.004 37.802 38.000 -0.325 0.000 1.092 51 I HN 0.467 nan 8.210 nan 0.000 0.442 52 H N 0.451 119.508 119.070 -0.023 0.000 2.539 52 H HA 0.291 4.960 4.556 0.189 0.000 0.267 52 H C 0.179 175.514 175.328 0.013 0.000 0.982 52 H CA 0.214 56.259 56.048 -0.005 0.000 1.146 52 H CB -0.139 29.628 29.762 0.009 0.000 1.382 52 H HN 0.268 nan 8.280 nan 0.000 0.577 53 L N 0.802 122.072 121.223 0.077 0.000 2.307 53 L HA 0.216 4.670 4.340 0.190 0.000 0.284 53 L C -0.705 176.229 176.870 0.107 0.000 1.023 53 L CA -0.798 54.099 54.840 0.095 0.000 0.810 53 L CB 1.741 43.835 42.059 0.059 0.000 1.231 53 L HN -0.058 nan 8.230 nan 0.000 0.423 54 F N 5.586 125.521 119.950 -0.024 0.000 2.325 54 F HA 0.514 5.058 4.527 0.028 0.000 0.369 54 F C -2.329 173.417 175.800 -0.090 0.000 1.095 54 F CA -3.326 54.633 58.000 -0.067 0.000 1.082 54 F CB 0.879 39.817 39.000 -0.103 0.000 1.289 54 F HN 0.185 nan 8.300 nan 0.000 0.462 55 P HA 0.150 nan 4.420 nan 0.000 0.280 55 P C -0.722 176.691 177.300 0.187 0.000 1.244 55 P CA -0.014 63.236 63.100 0.252 0.000 0.784 55 P CB 0.392 32.255 31.700 0.271 0.000 0.913 56 F N 1.412 121.447 119.950 0.142 0.000 2.529 56 F HA 0.167 4.814 4.527 0.199 0.000 0.365 56 F C 1.394 177.230 175.800 0.060 0.000 1.102 56 F CA 0.572 58.597 58.000 0.042 0.000 1.271 56 F CB 0.378 39.363 39.000 -0.024 0.000 1.120 56 F HN 0.300 nan 8.300 nan 0.000 0.579 57 E N 1.274 121.583 120.200 0.182 0.000 2.212 57 E HA 0.486 4.950 4.350 0.190 0.000 0.268 57 E C -1.106 175.448 176.600 -0.078 0.000 0.902 57 E CA -0.562 55.789 56.400 -0.083 0.000 0.779 57 E CB 1.839 31.446 29.700 -0.155 0.000 1.172 57 E HN 0.621 nan 8.360 nan 0.000 0.409 58 T N 2.133 116.587 114.554 -0.166 0.000 2.900 58 T HA 0.478 4.942 4.350 0.190 0.000 0.303 58 T C -1.456 173.186 174.700 -0.097 0.000 1.142 58 T CA -0.781 61.254 62.100 -0.107 0.000 1.007 58 T CB 1.249 70.050 68.868 -0.111 0.000 1.156 58 T HN 0.401 nan 8.240 nan 0.000 0.490 59 R N 2.496 122.973 120.500 -0.039 0.000 2.312 59 R HA 0.633 5.087 4.340 0.190 0.000 0.311 59 R C -1.477 174.883 176.300 0.100 0.000 1.004 59 R CA -0.774 55.330 56.100 0.007 0.000 0.902 59 R CB 0.231 30.529 30.300 -0.004 0.000 1.073 59 R HN 0.465 nan 8.270 nan 0.000 0.457 60 F N 6.082 125.991 119.950 -0.069 0.000 2.444 60 F HA 0.214 4.851 4.527 0.184 0.000 0.342 60 F C 1.065 176.841 175.800 -0.041 0.000 1.121 60 F CA -1.417 56.550 58.000 -0.055 0.000 0.997 60 F CB 1.305 40.273 39.000 -0.052 0.000 1.130 60 F HN 0.425 nan 8.300 nan 0.000 0.454 61 V N 4.078 123.883 119.914 -0.182 0.000 2.636 61 V HA 0.054 4.288 4.120 0.190 0.000 0.258 61 V C 1.250 176.947 176.094 -0.661 0.000 1.092 61 V CA 0.971 63.064 62.300 -0.346 0.000 1.110 61 V CB -2.009 29.691 31.823 -0.206 0.000 0.685 61 V HN 1.560 nan 8.190 nan 0.000 0.481 67 Q N 2.207 121.960 119.800 -0.077 0.000 2.380 67 Q HA 0.399 4.853 4.340 0.190 0.000 0.245 67 Q C 0.131 176.069 176.000 -0.103 0.000 0.893 67 Q CA -0.202 55.560 55.803 -0.070 0.000 0.922 67 Q CB 1.506 30.216 28.738 -0.047 0.000 1.432 67 Q HN 0.751 nan 8.270 nan 0.000 0.434 68 G N 2.595 111.333 108.800 -0.103 0.000 2.631 68 G HA2 0.501 4.575 3.960 0.190 0.000 0.271 68 G HA3 0.501 4.575 3.960 0.190 0.000 0.271 68 G C -0.108 174.745 174.900 -0.078 0.000 1.302 68 G CA -0.227 44.791 45.100 -0.137 0.000 1.002 68 G HN 0.553 nan 8.290 nan 0.000 0.519 69 I N 0.057 120.610 120.570 -0.028 0.000 2.582 69 I HA 0.202 4.486 4.170 0.190 0.000 0.292 69 I C -0.772 175.391 176.117 0.077 0.000 1.066 69 I CA -0.948 60.388 61.300 0.061 0.000 1.053 69 I CB 2.240 40.337 38.000 0.161 0.000 1.241 69 I HN 0.240 nan 8.210 nan 0.000 0.421 70 N N 6.492 125.210 118.700 0.030 0.000 2.497 70 N HA 0.487 5.341 4.740 0.190 0.000 0.271 70 N C -0.943 174.503 175.510 -0.107 0.000 1.142 70 N CA 0.028 53.033 53.050 -0.075 0.000 0.965 70 N CB 1.114 39.532 38.487 -0.115 0.000 1.077 70 N HN 0.389 nan 8.380 nan 0.000 0.462 71 L N 2.073 123.162 121.223 -0.224 0.000 2.341 71 L HA 0.504 4.958 4.340 0.190 0.000 0.267 71 L C -0.992 175.647 176.870 -0.384 0.000 1.009 71 L CA -0.938 53.800 54.840 -0.169 0.000 0.819 71 L CB 1.317 43.320 42.059 -0.092 0.000 1.323 71 L HN 0.395 nan 8.230 nan 0.000 0.425 72 Y N 1.340 121.649 120.300 0.015 0.000 2.376 72 Y HA 0.485 5.127 4.550 0.154 0.000 0.340 72 Y C -0.071 175.831 175.900 0.003 0.000 0.965 72 Y CA -0.703 57.416 58.100 0.033 0.000 1.078 72 Y CB 1.725 40.213 38.460 0.048 0.000 1.193 72 Y HN 0.277 nan 8.280 nan 0.000 0.452 73 L N 4.092 125.392 121.223 0.127 0.000 2.439 73 L HA 0.218 4.672 4.340 0.190 0.000 0.269 73 L C -0.009 176.965 176.870 0.172 0.000 1.179 73 L CA -0.401 54.440 54.840 0.001 0.000 0.828 73 L CB 0.330 42.277 42.059 -0.188 0.000 1.106 73 L HN 0.491 nan 8.230 nan 0.000 0.467 74 M N 1.919 121.631 119.600 0.187 0.000 2.184 74 M HA 0.065 4.659 4.480 0.190 0.000 0.351 74 M C 1.284 177.716 176.300 0.220 0.000 1.395 74 M CA 0.040 55.452 55.300 0.187 0.000 1.117 74 M CB 0.885 33.581 32.600 0.160 0.000 1.708 74 M HN 0.748 nan 8.290 nan 0.000 0.468 75 T N -0.839 113.795 114.554 0.133 0.000 2.985 75 T HA 0.033 4.497 4.350 0.190 0.000 0.266 75 T C 0.796 175.539 174.700 0.072 0.000 1.076 75 T CA 0.657 62.839 62.100 0.137 0.000 1.135 75 T CB 0.158 69.084 68.868 0.098 0.000 0.890 75 T HN 0.618 nan 8.240 nan 0.000 0.480 76 S N 0.976 116.677 115.700 0.002 0.000 2.543 76 S HA 0.468 5.052 4.470 0.190 0.000 0.274 76 S C -2.832 171.761 174.600 -0.012 0.000 1.149 76 S CA -1.110 57.084 58.200 -0.010 0.000 0.866 76 S CB 2.126 65.316 63.200 -0.016 0.000 1.111 76 S HN -0.028 nan 8.310 nan 0.000 0.457 77 P HA 0.096 nan 4.420 nan 0.000 0.249 77 P C 1.058 178.434 177.300 0.128 0.000 1.241 77 P CA 0.131 63.299 63.100 0.114 0.000 0.781 77 P CB 0.056 31.821 31.700 0.109 0.000 1.088 78 E N 0.384 120.635 120.200 0.086 0.000 2.113 78 E HA -0.251 4.213 4.350 0.190 0.000 0.210 78 E C 1.268 177.956 176.600 0.147 0.000 1.040 78 E CA 1.663 58.150 56.400 0.145 0.000 0.847 78 E CB -0.402 29.354 29.700 0.093 0.000 0.755 78 E HN 0.174 nan 8.360 nan 0.000 0.459 79 Y N 0.151 120.405 120.300 -0.075 0.000 2.200 79 Y HA -0.159 4.504 4.550 0.189 0.000 0.290 79 Y C 2.541 178.290 175.900 -0.251 0.000 1.137 79 Y CA 1.255 59.242 58.100 -0.188 0.000 1.163 79 Y CB -1.102 37.201 38.460 -0.262 0.000 0.988 79 Y HN 0.314 nan 8.280 nan 0.000 0.518 80 H N -1.066 118.077 119.070 0.121 0.000 2.395 80 H HA -0.063 4.605 4.556 0.187 0.000 0.299 80 H C 2.244 177.567 175.328 -0.010 0.000 1.070 80 H CA 1.390 57.465 56.048 0.044 0.000 1.356 80 H CB -0.283 29.497 29.762 0.030 0.000 1.401 80 H HN 0.345 nan 8.280 nan 0.000 0.524 81 M N 0.658 120.303 119.600 0.076 0.000 2.159 81 M HA -0.141 4.453 4.480 0.190 0.000 0.263 81 M C 2.199 178.368 176.300 -0.217 0.000 1.063 81 M CA 1.455 56.718 55.300 -0.062 0.000 1.110 81 M CB -0.144 32.434 32.600 -0.037 0.000 1.374 81 M HN 0.108 nan 8.290 nan 0.000 0.411 82 K N -0.030 120.226 120.400 -0.240 0.000 2.097 82 K HA -0.095 4.339 4.320 0.190 0.000 0.205 82 K C 2.042 178.572 176.600 -0.118 0.000 1.050 82 K CA 1.093 57.244 56.287 -0.227 0.000 0.938 82 K CB -0.097 32.302 32.500 -0.168 0.000 0.718 82 K HN 0.296 nan 8.250 nan 0.000 0.442 83 R N 0.785 121.244 120.500 -0.068 0.000 2.091 83 R HA -0.111 4.343 4.340 0.190 0.000 0.238 83 R C 2.316 178.603 176.300 -0.021 0.000 1.136 83 R CA 1.273 57.353 56.100 -0.033 0.000 0.959 83 R CB -0.434 29.865 30.300 -0.001 0.000 0.856 83 R HN 0.141 nan 8.270 nan 0.000 0.437 84 L N 0.124 121.337 121.223 -0.017 0.000 2.046 84 L HA -0.219 4.235 4.340 0.190 0.000 0.208 84 L C 2.162 179.017 176.870 -0.025 0.000 1.077 84 L CA 0.788 55.620 54.840 -0.013 0.000 0.747 84 L CB -0.403 41.651 42.059 -0.009 0.000 0.896 84 L HN 0.161 nan 8.230 nan 0.000 0.432 85 L N 0.001 121.189 121.223 -0.058 0.000 2.012 85 L HA -0.197 4.257 4.340 0.190 0.000 0.210 85 L C 2.806 179.661 176.870 -0.026 0.000 1.073 85 L CA 2.185 56.995 54.840 -0.050 0.000 0.748 85 L CB -1.527 40.467 42.059 -0.108 0.000 0.891 85 L HN 0.209 nan 8.230 nan 0.000 0.431 86 A N -0.998 121.800 122.820 -0.037 0.000 1.972 86 A HA -0.106 4.328 4.320 0.190 0.000 0.219 86 A C 2.327 179.906 177.584 -0.009 0.000 1.169 86 A CA 1.665 53.688 52.037 -0.023 0.000 0.635 86 A CB -0.674 18.305 19.000 -0.035 0.000 0.810 86 A HN 0.405 nan 8.150 nan 0.000 0.446 87 A N -2.144 120.672 122.820 -0.007 0.000 2.169 87 A HA 0.418 4.852 4.320 0.190 0.000 0.212 87 A C 1.652 179.241 177.584 0.009 0.000 1.153 87 A CA 1.278 53.316 52.037 0.002 0.000 0.756 87 A CB -0.561 18.441 19.000 0.003 0.000 0.813 87 A HN 1.851 nan 8.150 nan 0.000 0.471 88 G N -2.749 106.058 108.800 0.011 0.000 2.141 88 G HA2 -0.203 3.871 3.960 0.190 0.000 0.164 88 G HA3 -0.203 3.871 3.960 0.190 0.000 0.164 88 G C 0.555 175.471 174.900 0.027 0.000 1.009 88 G CA 0.028 45.141 45.100 0.023 0.000 0.677 88 G HN 0.397 nan 8.290 nan 0.000 0.508 89 C N 1.010 120.323 119.300 0.021 0.000 2.511 89 C HA 0.487 5.061 4.460 0.190 0.000 0.277 89 C C 2.297 177.312 174.990 0.041 0.000 1.451 89 C CA 1.323 60.356 59.018 0.025 0.000 1.735 89 C CB -1.595 26.153 27.740 0.013 0.000 1.704 89 C HN 2.044 nan 8.230 nan 0.000 0.571 90 G N 1.447 110.276 108.800 0.050 0.000 2.645 90 G HA2 -0.193 3.881 3.960 0.190 0.000 0.246 90 G HA3 -0.193 3.881 3.960 0.190 0.000 0.246 90 G C -2.637 172.308 174.900 0.074 0.000 1.322 90 G CA -0.496 44.644 45.100 0.066 0.000 0.898 90 G HN 0.220 nan 8.290 nan 0.000 0.573 91 P HA 0.418 nan 4.420 nan 0.000 0.266 91 P C 0.058 177.442 177.300 0.139 0.000 1.215 91 P CA 0.728 63.887 63.100 0.097 0.000 0.763 91 P CB 0.822 32.554 31.700 0.055 0.000 0.806 92 V N 2.121 122.149 119.914 0.189 0.000 2.925 92 V HA 0.824 5.058 4.120 0.190 0.000 0.311 92 V C -0.666 175.565 176.094 0.228 0.000 1.104 92 V CA -1.197 61.197 62.300 0.157 0.000 0.954 92 V CB 1.878 33.753 31.823 0.088 0.000 1.022 92 V HN 0.478 nan 8.190 nan 0.000 0.427 93 F N 0.830 120.730 119.950 -0.083 0.000 2.611 93 F HA 0.930 5.571 4.527 0.189 0.000 0.324 93 F C -0.667 175.077 175.800 -0.094 0.000 1.061 93 F CA -0.861 57.029 58.000 -0.183 0.000 0.954 93 F CB 2.129 40.631 39.000 -0.829 0.000 1.301 93 F HN 0.859 nan 8.300 nan 0.000 0.482 94 Q N 1.923 121.696 119.800 -0.045 0.000 2.340 94 Q HA 0.588 5.041 4.340 0.190 0.000 0.276 94 Q C -2.350 173.691 176.000 0.069 0.000 1.048 94 Q CA -0.816 54.905 55.803 -0.138 0.000 0.832 94 Q CB 2.626 31.335 28.738 -0.049 0.000 1.373 94 Q HN 0.989 nan 8.270 nan 0.000 0.409 95 L N 4.070 125.314 121.223 0.034 0.000 2.337 95 L HA 0.533 4.987 4.340 0.190 0.000 0.269 95 L C -0.643 176.233 176.870 0.010 0.000 1.018 95 L CA -0.677 54.214 54.840 0.085 0.000 0.876 95 L CB 0.817 42.962 42.059 0.144 0.000 1.236 95 L HN 0.787 nan 8.230 nan 0.000 0.436 96 C N 0.448 119.734 119.300 -0.024 0.000 2.630 96 C HA 0.785 5.359 4.460 0.190 0.000 0.346 96 C C 0.069 174.964 174.990 -0.159 0.000 1.245 96 C CA -1.330 57.647 59.018 -0.069 0.000 1.804 96 C CB 1.711 29.418 27.740 -0.056 0.000 2.279 96 C HN 0.741 nan 8.230 nan 0.000 0.498 97 R N 1.428 121.818 120.500 -0.184 0.000 2.267 97 R HA 0.597 5.051 4.340 0.190 0.000 0.319 97 R C -0.227 175.685 176.300 -0.646 0.000 1.067 97 R CA 0.508 56.358 56.100 -0.417 0.000 0.936 97 R CB 0.386 30.486 30.300 -0.333 0.000 1.006 97 R HN 0.960 nan 8.270 nan 0.000 0.452 98 S N 3.496 118.600 115.700 -0.994 0.000 2.621 98 S HA 0.662 5.246 4.470 0.190 0.000 0.302 98 S C -1.277 172.726 174.600 -0.994 0.000 1.093 98 S CA -0.443 57.227 58.200 -0.884 0.000 1.017 98 S CB 0.886 63.476 63.200 -1.018 0.000 1.077 98 S HN 0.425 nan 8.310 nan 0.000 0.517 99 F N 1.232 121.152 119.950 -0.051 0.000 2.562 99 F HA 0.548 5.188 4.527 0.189 0.000 0.319 99 F C 0.169 176.184 175.800 0.359 0.000 1.154 99 F CA -0.690 57.445 58.000 0.225 0.000 0.931 99 F CB 1.591 40.717 39.000 0.210 0.000 1.198 99 F HN 0.222 nan 8.300 nan 0.000 0.444 100 R N 1.297 122.137 120.500 0.567 0.000 2.533 100 R HA 0.261 4.715 4.340 0.190 0.000 0.288 100 R C -0.893 175.418 176.300 0.018 0.000 1.039 100 R CA -0.986 55.288 56.100 0.290 0.000 0.909 100 R CB 1.748 32.238 30.300 0.317 0.000 1.195 100 R HN 0.393 nan 8.270 nan 0.000 0.438 101 N N 2.772 121.153 118.700 -0.532 0.000 2.971 101 N HA 0.004 4.858 4.740 0.190 0.000 0.294 101 N C -1.052 174.154 175.510 -0.507 0.000 1.210 101 N CA 0.409 52.790 53.050 -1.115 0.000 1.157 101 N CB 0.288 37.611 38.487 -1.940 0.000 1.450 101 N HN 0.518 nan 8.380 nan 0.000 0.527 102 E N 0.333 120.426 120.200 -0.179 0.000 2.266 102 E HA 0.130 4.594 4.350 0.190 0.000 0.268 102 E C -0.563 176.018 176.600 -0.032 0.000 0.879 102 E CA -0.911 55.446 56.400 -0.072 0.000 0.762 102 E CB 1.695 31.382 29.700 -0.022 0.000 1.199 102 E HN 0.531 nan 8.360 nan 0.000 0.422 103 E N 3.022 123.195 120.200 -0.044 0.000 2.436 103 E HA -0.005 4.459 4.350 0.190 0.000 0.262 103 E C -0.189 176.411 176.600 0.001 0.000 1.063 103 E CA -0.162 56.229 56.400 -0.016 0.000 0.944 103 E CB 0.856 30.541 29.700 -0.025 0.000 0.950 103 E HN 0.388 nan 8.360 nan 0.000 0.444 104 M N 2.328 121.946 119.600 0.031 0.000 2.239 104 M HA 0.238 4.832 4.480 0.190 0.000 0.348 104 M C -0.085 176.229 176.300 0.023 0.000 1.239 104 M CA 0.533 55.862 55.300 0.048 0.000 1.114 104 M CB 0.306 32.936 32.600 0.051 0.000 1.641 104 M HN 0.777 nan 8.290 nan 0.000 0.453 105 G N 3.379 112.209 108.800 0.050 0.000 2.798 105 G HA2 0.399 4.473 3.960 0.190 0.000 0.286 105 G HA3 0.399 4.473 3.960 0.190 0.000 0.286 105 G C -0.018 174.883 174.900 0.001 0.000 1.389 105 G CA -0.670 44.444 45.100 0.022 0.000 0.894 105 G HN 0.826 nan 8.290 nan 0.000 0.488 106 R N -1.100 119.332 120.500 -0.113 0.000 2.127 106 R HA -0.060 4.394 4.340 0.190 0.000 0.238 106 R C 0.941 177.169 176.300 -0.121 0.000 1.134 106 R CA 1.421 57.401 56.100 -0.199 0.000 0.975 106 R CB -0.019 30.049 30.300 -0.387 0.000 0.865 106 R HN 0.511 nan 8.270 nan 0.000 0.447 107 H N -1.928 117.163 119.070 0.035 0.000 2.785 107 H HA 0.270 4.940 4.556 0.189 0.000 0.268 107 H C -0.511 174.644 175.328 -0.289 0.000 1.153 107 H CA -0.138 55.843 56.048 -0.111 0.000 1.111 107 H CB 0.310 29.967 29.762 -0.174 0.000 1.633 107 H HN 0.160 nan 8.280 nan 0.000 0.576 108 H N 0.069 119.140 119.070 0.003 0.000 2.717 108 H HA 0.427 5.098 4.556 0.191 0.000 0.366 108 H C -0.534 174.786 175.328 -0.013 0.000 1.132 108 H CA -0.683 55.331 56.048 -0.056 0.000 1.180 108 H CB 1.764 31.489 29.762 -0.062 0.000 1.678 108 H HN 0.044 nan 8.280 nan 0.000 0.537 109 N N 1.554 120.327 118.700 0.122 0.000 2.229 109 N HA 0.302 5.156 4.740 0.190 0.000 0.298 109 N C -2.117 173.528 175.510 0.225 0.000 1.114 109 N CA -2.151 50.990 53.050 0.152 0.000 0.776 109 N CB 2.308 40.877 38.487 0.137 0.000 1.501 109 N HN 0.228 nan 8.380 nan 0.000 0.474 110 P HA -0.065 nan 4.420 nan 0.000 0.223 110 P C -0.841 176.707 177.300 0.413 0.000 1.151 110 P CA 1.060 64.383 63.100 0.372 0.000 0.787 110 P CB 0.020 31.991 31.700 0.452 0.000 0.788 111 E N 0.582 120.920 120.200 0.230 0.000 2.187 111 E HA 0.527 4.991 4.350 0.190 0.000 0.268 111 E C -0.820 175.821 176.600 0.067 0.000 0.896 111 E CA -1.093 55.279 56.400 -0.047 0.000 0.766 111 E CB 1.432 31.011 29.700 -0.202 0.000 1.142 111 E HN 0.040 nan 8.360 nan 0.000 0.408 112 F N -1.197 118.614 119.950 -0.233 0.000 2.662 112 F HA 0.549 5.186 4.527 0.184 0.000 0.312 112 F C -0.959 174.754 175.800 -0.145 0.000 1.113 112 F CA -1.246 56.675 58.000 -0.131 0.000 0.951 112 F CB 1.352 40.313 39.000 -0.065 0.000 1.344 112 F HN 0.180 nan 8.300 nan 0.000 0.462 113 T N 3.142 117.710 114.554 0.024 0.000 2.749 113 T HA 0.461 4.925 4.350 0.190 0.000 0.295 113 T C -0.528 174.187 174.700 0.025 0.000 0.936 113 T CA -0.077 61.989 62.100 -0.057 0.000 1.060 113 T CB 0.646 69.522 68.868 0.013 0.000 0.904 113 T HN 0.670 nan 8.240 nan 0.000 0.500 114 M N 4.502 124.041 119.600 -0.102 0.000 2.268 114 M HA 0.572 5.166 4.480 0.190 0.000 0.344 114 M C -1.306 175.043 176.300 0.081 0.000 1.106 114 M CA -1.193 54.121 55.300 0.023 0.000 1.010 114 M CB 1.063 33.623 32.600 -0.067 0.000 1.649 114 M HN 0.457 nan 8.290 nan 0.000 0.443 115 L N 4.811 126.128 121.223 0.158 0.000 2.262 115 L HA 0.563 5.016 4.340 0.190 0.000 0.288 115 L C -1.142 175.896 176.870 0.280 0.000 1.035 115 L CA 0.333 55.316 54.840 0.238 0.000 0.820 115 L CB 0.666 42.900 42.059 0.291 0.000 1.204 115 L HN 0.835 nan 8.230 nan 0.000 0.424 116 E N 4.926 125.279 120.200 0.255 0.000 2.234 116 E HA 0.572 5.036 4.350 0.190 0.000 0.266 116 E C -1.923 174.839 176.600 0.269 0.000 0.877 116 E CA -0.749 55.759 56.400 0.180 0.000 0.758 116 E CB 1.213 30.981 29.700 0.114 0.000 1.170 116 E HN 0.647 nan 8.360 nan 0.000 0.415 117 W N 3.511 124.697 121.300 -0.191 0.000 3.083 117 W HA 0.637 5.411 4.660 0.190 0.000 0.333 117 W C -2.091 174.165 176.519 -0.439 0.000 1.217 117 W CA -0.816 56.423 57.345 -0.176 0.000 1.170 117 W CB 0.846 30.211 29.460 -0.158 0.000 1.437 117 W HN 0.318 nan 8.180 nan 0.000 0.557 118 Y N 1.675 122.097 120.300 0.203 0.000 2.477 118 Y HA 0.631 5.294 4.550 0.188 0.000 0.347 118 Y C 0.027 175.961 175.900 0.056 0.000 0.981 118 Y CA -1.358 56.780 58.100 0.063 0.000 1.033 118 Y CB 2.130 40.623 38.460 0.055 0.000 1.245 118 Y HN 0.222 nan 8.280 nan 0.000 0.455 119 R N 2.833 123.375 120.500 0.070 0.000 2.415 119 R HA 0.355 4.809 4.340 0.190 0.000 0.292 119 R C -3.091 173.132 176.300 -0.129 0.000 1.295 119 R CA -2.565 53.404 56.100 -0.219 0.000 1.137 119 R CB 1.078 31.008 30.300 -0.617 0.000 1.135 119 R HN 0.378 nan 8.270 nan 0.000 0.560 120 P HA -0.076 nan 4.420 nan 0.000 0.265 120 P C -0.053 177.108 177.300 -0.232 0.000 1.187 120 P CA 0.623 63.698 63.100 -0.041 0.000 0.766 120 P CB 0.237 31.946 31.700 0.015 0.000 0.820 121 H N -0.305 118.915 119.070 0.250 0.000 3.010 121 H HA -0.249 4.422 4.556 0.190 0.000 0.272 121 H C -1.192 174.345 175.328 0.348 0.000 1.151 121 H CA 0.873 57.075 56.048 0.257 0.000 1.159 121 H CB -3.306 26.575 29.762 0.198 0.000 1.295 121 H HN 0.272 nan 8.280 nan 0.000 0.344 122 Y N 2.195 122.522 120.300 0.044 0.000 2.330 122 Y HA 0.386 5.050 4.550 0.190 0.000 0.336 122 Y C 0.702 176.631 175.900 0.050 0.000 1.036 122 Y CA -1.119 57.024 58.100 0.073 0.000 1.125 122 Y CB 0.955 39.452 38.460 0.061 0.000 1.194 122 Y HN 0.500 nan 8.280 nan 0.000 0.469 123 D N 1.135 121.607 120.400 0.120 0.000 2.411 123 D HA 0.030 4.784 4.640 0.190 0.000 0.251 123 D C 1.399 177.710 176.300 0.018 0.000 1.201 123 D CA -0.532 53.466 54.000 -0.003 0.000 0.996 123 D CB 0.561 41.361 40.800 0.000 0.000 1.101 123 D HN 0.637 nan 8.370 nan 0.000 0.504 124 M N -0.174 119.367 119.600 -0.099 0.000 2.149 124 M HA -0.235 4.359 4.480 0.190 0.000 0.261 124 M C 1.179 177.233 176.300 -0.409 0.000 1.064 124 M CA 1.484 56.682 55.300 -0.169 0.000 1.102 124 M CB -0.249 32.178 32.600 -0.289 0.000 1.369 124 M HN 0.505 nan 8.290 nan 0.000 0.408 125 Y N -0.525 119.660 120.300 -0.192 0.000 2.220 125 Y HA -0.127 4.538 4.550 0.191 0.000 0.291 125 Y C 2.653 178.407 175.900 -0.243 0.000 1.129 125 Y CA 1.740 59.661 58.100 -0.298 0.000 1.161 125 Y CB -0.640 37.659 38.460 -0.269 0.000 0.997 125 Y HN 0.255 nan 8.280 nan 0.000 0.522 126 R N 0.232 120.734 120.500 0.003 0.000 2.096 126 R HA -0.171 4.283 4.340 0.190 0.000 0.235 126 R C 2.083 178.436 176.300 0.088 0.000 1.127 126 R CA 1.211 57.287 56.100 -0.041 0.000 0.968 126 R CB -0.473 29.707 30.300 -0.200 0.000 0.861 126 R HN 0.326 nan 8.270 nan 0.000 0.440 127 L N 0.559 121.876 121.223 0.156 0.000 2.056 127 L HA -0.080 4.374 4.340 0.190 0.000 0.207 127 L C 2.059 178.940 176.870 0.017 0.000 1.078 127 L CA 1.684 56.661 54.840 0.229 0.000 0.749 127 L CB -0.221 41.978 42.059 0.233 0.000 0.901 127 L HN 0.248 nan 8.230 nan 0.000 0.433 128 M N -0.902 118.456 119.600 -0.404 0.000 2.108 128 M HA -0.247 4.347 4.480 0.190 0.000 0.261 128 M C 2.139 178.154 176.300 -0.475 0.000 1.066 128 M CA 1.969 56.809 55.300 -0.767 0.000 1.107 128 M CB -0.725 31.166 32.600 -1.182 0.000 1.356 128 M HN 0.415 nan 8.290 nan 0.000 0.406 129 N N 0.381 118.912 118.700 -0.281 0.000 2.166 129 N HA -0.216 4.638 4.740 0.190 0.000 0.186 129 N C 1.677 177.199 175.510 0.020 0.000 1.019 129 N CA 1.369 54.321 53.050 -0.164 0.000 0.856 129 N CB 0.052 38.475 38.487 -0.108 0.000 0.993 129 N HN 0.459 nan 8.380 nan 0.000 0.426 130 E N 0.172 120.477 120.200 0.174 0.000 2.072 130 E HA -0.105 4.359 4.350 0.190 0.000 0.191 130 E C 1.995 178.847 176.600 0.420 0.000 0.985 130 E CA 0.822 57.446 56.400 0.372 0.000 0.801 130 E CB 0.169 30.209 29.700 0.568 0.000 0.750 130 E HN 0.107 nan 8.360 nan 0.000 0.452 131 V N 1.490 121.671 119.914 0.444 0.000 2.343 131 V HA -0.260 3.974 4.120 0.190 0.000 0.247 131 V C 2.172 178.454 176.094 0.313 0.000 1.051 131 V CA 2.156 64.755 62.300 0.499 0.000 1.036 131 V CB -0.677 31.518 31.823 0.620 0.000 0.654 131 V HN 0.426 nan 8.190 nan 0.000 0.451 132 D N 0.181 120.716 120.400 0.226 0.000 2.123 132 D HA -0.210 4.543 4.640 0.190 0.000 0.196 132 D C 1.763 178.097 176.300 0.057 0.000 0.992 132 D CA 1.560 55.637 54.000 0.129 0.000 0.833 132 D CB -0.197 40.554 40.800 -0.080 0.000 0.954 132 D HN 0.393 nan 8.370 nan 0.000 0.455 133 D N -0.400 120.046 120.400 0.077 0.000 2.117 133 D HA -0.137 4.617 4.640 0.190 0.000 0.197 133 D C 2.077 178.369 176.300 -0.014 0.000 0.987 133 D CA 0.509 54.573 54.000 0.107 0.000 0.829 133 D CB -0.445 40.511 40.800 0.259 0.000 0.961 133 D HN 0.246 nan 8.370 nan 0.000 0.460 134 L N 0.783 121.799 121.223 -0.345 0.000 1.994 134 L HA -0.128 4.326 4.340 0.190 0.000 0.208 134 L C 2.224 178.877 176.870 -0.361 0.000 1.071 134 L CA 1.414 55.733 54.840 -0.867 0.000 0.745 134 L CB -0.725 40.633 42.059 -1.169 0.000 0.892 134 L HN 0.021 nan 8.230 nan 0.000 0.431 135 L N -0.853 120.273 121.223 -0.162 0.000 1.990 135 L HA -0.327 4.126 4.340 0.190 0.000 0.213 135 L C 2.681 179.492 176.870 -0.098 0.000 1.072 135 L CA 1.935 56.714 54.840 -0.100 0.000 0.755 135 L CB -0.877 41.151 42.059 -0.053 0.000 0.889 135 L HN 0.403 nan 8.230 nan 0.000 0.432 136 Q N -0.697 119.061 119.800 -0.070 0.000 2.112 136 Q HA -0.272 4.182 4.340 0.190 0.000 0.206 136 Q C 2.354 178.329 176.000 -0.042 0.000 0.987 136 Q CA 1.556 57.330 55.803 -0.048 0.000 0.858 136 Q CB -0.168 28.559 28.738 -0.019 0.000 0.905 136 Q HN 0.536 nan 8.270 nan 0.000 0.420 137 Q N -0.206 119.560 119.800 -0.057 0.000 2.016 137 Q HA -0.123 4.331 4.340 0.190 0.000 0.200 137 Q C 2.301 178.269 176.000 -0.053 0.000 0.978 137 Q CA 1.375 57.153 55.803 -0.041 0.000 0.833 137 Q CB -0.043 28.671 28.738 -0.040 0.000 0.895 137 Q HN 0.275 nan 8.270 nan 0.000 0.427 138 V N 1.063 120.923 119.914 -0.091 0.000 2.323 138 V HA -0.207 4.027 4.120 0.190 0.000 0.244 138 V C 2.231 178.310 176.094 -0.025 0.000 1.041 138 V CA 1.368 63.630 62.300 -0.063 0.000 1.025 138 V CB -0.361 31.409 31.823 -0.088 0.000 0.656 138 V HN 0.283 nan 8.190 nan 0.000 0.451 139 L N -0.380 120.830 121.223 -0.022 0.000 2.509 139 L HA 0.150 4.604 4.340 0.190 0.000 0.222 139 L C 1.119 178.002 176.870 0.023 0.000 1.123 139 L CA 0.581 55.433 54.840 0.020 0.000 0.856 139 L CB -0.417 41.666 42.059 0.039 0.000 0.985 139 L HN 0.413 nan 8.230 nan 0.000 0.456 140 D N 0.586 120.985 120.400 -0.001 0.000 2.751 140 D HA -0.194 4.560 4.640 0.190 0.000 0.233 140 D C 0.110 176.416 176.300 0.011 0.000 1.149 140 D CA 0.675 54.677 54.000 0.004 0.000 0.682 140 D CB -1.023 39.785 40.800 0.013 0.000 1.068 140 D HN 0.502 nan 8.370 nan 0.000 0.429 141 C N -1.665 117.628 119.300 -0.013 0.000 2.354 141 C HA 0.768 5.341 4.460 0.190 0.000 0.381 141 C C 1.085 176.054 174.990 -0.034 0.000 1.240 141 C CA -1.037 57.969 59.018 -0.020 0.000 2.089 141 C CB 0.804 28.462 27.740 -0.138 0.000 2.234 141 C HN 0.382 nan 8.230 nan 0.000 0.544 142 Q N 1.258 121.045 119.800 -0.022 0.000 2.474 142 Q HA 0.274 4.727 4.340 0.190 0.000 0.256 142 Q C -2.260 173.723 176.000 -0.028 0.000 1.048 142 Q CA -0.715 55.081 55.803 -0.013 0.000 0.922 142 Q CB -0.050 28.694 28.738 0.011 0.000 1.288 142 Q HN 0.521 nan 8.270 nan 0.000 0.484 143 P HA -0.061 nan 4.420 nan 0.000 0.265 143 P C -1.178 176.126 177.300 0.007 0.000 1.193 143 P CA 0.252 63.346 63.100 -0.010 0.000 0.765 143 P CB 0.467 32.159 31.700 -0.012 0.000 0.823 144 A N 3.358 126.196 122.820 0.030 0.000 2.448 144 A HA 0.195 4.629 4.320 0.190 0.000 0.239 144 A C 0.564 178.204 177.584 0.094 0.000 1.080 144 A CA -0.224 51.881 52.037 0.112 0.000 0.779 144 A CB -0.123 19.058 19.000 0.301 0.000 1.026 144 A HN 0.648 nan 8.150 nan 0.000 0.499 145 E N 0.715 121.009 120.200 0.156 0.000 2.248 145 E HA 0.639 5.103 4.350 0.190 0.000 0.272 145 E C -0.957 175.777 176.600 0.224 0.000 1.008 145 E CA -0.694 55.792 56.400 0.144 0.000 0.856 145 E CB 1.219 31.003 29.700 0.139 0.000 1.120 145 E HN 0.306 nan 8.360 nan 0.000 0.397 146 S N 1.238 117.047 115.700 0.182 0.000 2.526 146 S HA 0.633 5.217 4.470 0.190 0.000 0.293 146 S C -0.630 174.169 174.600 0.333 0.000 1.092 146 S CA -0.898 57.470 58.200 0.281 0.000 0.980 146 S CB 1.008 64.279 63.200 0.119 0.000 1.048 146 S HN 0.563 nan 8.310 nan 0.000 0.483 147 L N -0.314 121.159 121.223 0.417 0.000 2.540 147 L HA 0.853 5.307 4.340 0.190 0.000 0.256 147 L C -0.251 176.602 176.870 -0.028 0.000 1.001 147 L CA -1.029 53.973 54.840 0.271 0.000 0.843 147 L CB 1.768 43.928 42.059 0.169 0.000 1.436 147 L HN 0.637 nan 8.230 nan 0.000 0.410 148 S N -0.053 115.449 115.700 -0.329 0.000 2.632 148 S HA 0.245 4.829 4.470 0.190 0.000 0.267 148 S C 0.801 175.295 174.600 -0.176 0.000 1.276 148 S CA -0.158 57.633 58.200 -0.681 0.000 0.998 148 S CB 0.759 63.663 63.200 -0.494 0.000 0.953 148 S HN 0.780 nan 8.310 nan 0.000 0.547 149 Y N 0.930 121.052 120.300 -0.297 0.000 2.165 149 Y HA -0.204 4.460 4.550 0.190 0.000 0.286 149 Y C 2.831 178.753 175.900 0.036 0.000 1.155 149 Y CA 2.397 60.383 58.100 -0.191 0.000 1.164 149 Y CB -0.393 37.814 38.460 -0.421 0.000 0.978 149 Y HN 0.914 nan 8.280 nan 0.000 0.513 150 Q N -0.161 119.706 119.800 0.111 0.000 2.030 150 Q HA -0.306 4.148 4.340 0.190 0.000 0.204 150 Q C 2.297 178.347 176.000 0.083 0.000 0.986 150 Q CA 2.258 58.103 55.803 0.069 0.000 0.843 150 Q CB -0.201 28.563 28.738 0.044 0.000 0.904 150 Q HN 0.616 nan 8.270 nan 0.000 0.420 151 Q N -0.390 119.439 119.800 0.048 0.000 2.096 151 Q HA -0.199 4.254 4.340 0.190 0.000 0.204 151 Q C 2.058 178.087 176.000 0.050 0.000 0.982 151 Q CA 1.428 57.257 55.803 0.043 0.000 0.850 151 Q CB -0.240 28.520 28.738 0.035 0.000 0.901 151 Q HN 0.496 nan 8.270 nan 0.000 0.422 152 A N 0.392 123.263 122.820 0.085 0.000 1.873 152 A HA -0.219 4.215 4.320 0.190 0.000 0.218 152 A C 1.829 179.471 177.584 0.096 0.000 1.193 152 A CA 1.485 53.597 52.037 0.124 0.000 0.629 152 A CB -1.006 18.073 19.000 0.132 0.000 0.826 152 A HN 0.374 nan 8.150 nan 0.000 0.447 153 F N -0.165 119.740 119.950 -0.074 0.000 2.134 153 F HA -0.227 4.413 4.527 0.189 0.000 0.299 153 F C 2.860 178.639 175.800 -0.035 0.000 1.097 153 F CA 1.989 59.952 58.000 -0.062 0.000 1.264 153 F CB -0.295 38.648 39.000 -0.096 0.000 1.001 153 F HN 0.289 nan 8.300 nan 0.000 0.479 154 Q N -0.362 119.527 119.800 0.147 0.000 2.079 154 Q HA -0.176 4.278 4.340 0.190 0.000 0.200 154 Q C 2.258 178.243 176.000 -0.024 0.000 0.974 154 Q CA 1.404 57.242 55.803 0.059 0.000 0.840 154 Q CB -0.148 28.616 28.738 0.042 0.000 0.898 154 Q HN 0.390 nan 8.270 nan 0.000 0.430 155 R N -0.741 119.693 120.500 -0.110 0.000 2.073 155 R HA -0.047 4.407 4.340 0.190 0.000 0.229 155 R C 2.057 178.147 176.300 -0.350 0.000 1.120 155 R CA 1.071 57.009 56.100 -0.270 0.000 0.967 155 R CB -0.002 30.040 30.300 -0.430 0.000 0.862 155 R HN 0.366 nan 8.270 nan 0.000 0.436 156 H N -0.506 118.538 119.070 -0.043 0.000 2.465 156 H HA 0.125 4.795 4.556 0.190 0.000 0.289 156 H C 1.647 176.944 175.328 -0.051 0.000 1.022 156 H CA 0.961 56.979 56.048 -0.050 0.000 1.340 156 H CB 0.502 30.206 29.762 -0.095 0.000 1.437 156 H HN 0.135 nan 8.280 nan 0.000 0.539 157 L N 0.092 121.331 121.223 0.027 0.000 2.966 157 L HA 0.110 4.564 4.340 0.190 0.000 0.262 157 L C -0.090 176.808 176.870 0.047 0.000 1.165 157 L CA 0.001 54.854 54.840 0.022 0.000 0.978 157 L CB 0.622 42.672 42.059 -0.015 0.000 1.337 157 L HN -0.062 nan 8.230 nan 0.000 0.563 158 E N 1.136 121.361 120.200 0.041 0.000 2.476 158 E HA -0.207 4.257 4.350 0.190 0.000 0.251 158 E C -0.439 176.199 176.600 0.063 0.000 1.130 158 E CA 0.926 57.348 56.400 0.038 0.000 0.736 158 E CB -1.645 28.068 29.700 0.021 0.000 1.298 158 E HN 0.701 nan 8.360 nan 0.000 0.400 159 I N -3.988 116.647 120.570 0.109 0.000 2.934 159 I HA 0.633 4.917 4.170 0.190 0.000 0.306 159 I C -0.456 175.728 176.117 0.111 0.000 1.110 159 I CA -1.329 60.039 61.300 0.113 0.000 1.019 159 I CB 2.336 40.423 38.000 0.145 0.000 1.227 159 I HN -0.226 nan 8.210 nan 0.000 0.434 160 D N 5.464 125.893 120.400 0.049 0.000 2.373 160 D HA 0.360 5.113 4.640 0.190 0.000 0.227 160 D C -1.807 174.453 176.300 -0.067 0.000 1.091 160 D CA -2.433 51.569 54.000 0.005 0.000 0.840 160 D CB 1.799 42.602 40.800 0.005 0.000 1.060 160 D HN 0.365 nan 8.370 nan 0.000 0.502 161 P HA 0.004 nan 4.420 nan 0.000 0.236 161 P C 1.250 178.450 177.300 -0.166 0.000 1.177 161 P CA 0.310 63.195 63.100 -0.359 0.000 0.773 161 P CB 0.518 31.669 31.700 -0.915 0.000 0.878 162 L N -0.413 120.754 121.223 -0.094 0.000 2.567 162 L HA 0.103 4.557 4.340 0.190 0.000 0.225 162 L C 1.915 178.763 176.870 -0.038 0.000 1.119 162 L CA 1.162 55.969 54.840 -0.056 0.000 0.871 162 L CB -0.363 41.675 42.059 -0.036 0.000 1.036 162 L HN 0.134 nan 8.230 nan 0.000 0.459 163 S N -1.698 113.982 115.700 -0.034 0.000 2.648 163 S HA 0.266 4.850 4.470 0.190 0.000 0.270 163 S C 0.829 175.423 174.600 -0.011 0.000 1.080 163 S CA 0.071 58.261 58.200 -0.018 0.000 1.159 163 S CB 0.348 63.542 63.200 -0.010 0.000 1.091 163 S HN 0.077 nan 8.310 nan 0.000 0.605 164 A N 2.919 125.731 122.820 -0.014 0.000 2.477 164 A HA 0.495 4.929 4.320 0.190 0.000 0.246 164 A C 0.242 177.829 177.584 0.005 0.000 1.078 164 A CA 0.012 52.051 52.037 0.002 0.000 0.770 164 A CB -0.311 18.697 19.000 0.013 0.000 1.011 164 A HN 0.671 nan 8.150 nan 0.000 0.494 165 D N 1.568 121.975 120.400 0.012 0.000 2.398 165 D HA 0.187 4.941 4.640 0.190 0.000 0.247 165 D C 0.761 177.074 176.300 0.022 0.000 1.227 165 D CA -0.344 53.664 54.000 0.014 0.000 0.980 165 D CB 0.537 41.345 40.800 0.013 0.000 1.106 165 D HN 0.451 nan 8.370 nan 0.000 0.493 166 K N -0.807 119.607 120.400 0.023 0.000 2.147 166 K HA -0.105 4.328 4.320 0.190 0.000 0.205 166 K C 1.927 178.546 176.600 0.031 0.000 1.049 166 K CA 1.427 57.732 56.287 0.029 0.000 0.936 166 K CB -0.319 32.197 32.500 0.027 0.000 0.722 166 K HN 0.474 nan 8.250 nan 0.000 0.446 167 T N 1.682 116.251 114.554 0.025 0.000 2.708 167 T HA -0.179 4.285 4.350 0.190 0.000 0.266 167 T C 1.855 176.572 174.700 0.028 0.000 1.037 167 T CA 1.325 63.439 62.100 0.024 0.000 1.146 167 T CB -0.160 68.720 68.868 0.019 0.000 0.865 167 T HN 0.316 nan 8.240 nan 0.000 0.435 168 Q N 0.158 119.975 119.800 0.029 0.000 2.084 168 Q HA -0.055 4.399 4.340 0.190 0.000 0.202 168 Q C 2.287 178.316 176.000 0.048 0.000 0.978 168 Q CA 0.989 56.813 55.803 0.035 0.000 0.844 168 Q CB -0.336 28.421 28.738 0.032 0.000 0.898 168 Q HN 0.286 nan 8.270 nan 0.000 0.426 169 L N 0.548 121.803 121.223 0.053 0.000 2.042 169 L HA -0.190 4.264 4.340 0.190 0.000 0.210 169 L C 2.199 179.110 176.870 0.067 0.000 1.076 169 L CA 1.803 56.687 54.840 0.073 0.000 0.749 169 L CB -0.417 41.684 42.059 0.071 0.000 0.893 169 L HN 0.080 nan 8.230 nan 0.000 0.432 170 R N -1.128 119.402 120.500 0.049 0.000 2.148 170 R HA -0.114 4.340 4.340 0.190 0.000 0.223 170 R C 2.160 178.481 176.300 0.035 0.000 1.088 170 R CA 0.729 56.853 56.100 0.041 0.000 0.985 170 R CB -0.170 30.150 30.300 0.033 0.000 0.880 170 R HN 0.422 nan 8.270 nan 0.000 0.451 171 E N 0.706 120.927 120.200 0.035 0.000 2.058 171 E HA -0.223 4.241 4.350 0.190 0.000 0.194 171 E C 1.936 178.556 176.600 0.032 0.000 0.997 171 E CA 1.322 57.740 56.400 0.030 0.000 0.801 171 E CB -0.032 29.685 29.700 0.029 0.000 0.746 171 E HN 0.365 nan 8.360 nan 0.000 0.450 172 A N 1.235 124.081 122.820 0.044 0.000 1.883 172 A HA -0.179 4.255 4.320 0.190 0.000 0.217 172 A C 2.384 179.988 177.584 0.033 0.000 1.186 172 A CA 2.114 54.179 52.037 0.046 0.000 0.624 172 A CB -0.810 18.235 19.000 0.076 0.000 0.822 172 A HN 0.405 nan 8.150 nan 0.000 0.444 173 A N -0.298 122.545 122.820 0.039 0.000 1.933 173 A HA 0.166 4.600 4.320 0.190 0.000 0.218 173 A C 2.499 180.092 177.584 0.016 0.000 1.175 173 A CA 2.077 54.131 52.037 0.027 0.000 0.628 173 A CB -0.997 18.024 19.000 0.036 0.000 0.814 173 A HN 1.087 nan 8.150 nan 0.000 0.444 174 A N 0.081 122.912 122.820 0.018 0.000 1.883 174 A HA -0.204 4.229 4.320 0.190 0.000 0.217 174 A C 2.082 179.671 177.584 0.009 0.000 1.186 174 A CA 1.928 53.973 52.037 0.013 0.000 0.624 174 A CB -0.507 18.502 19.000 0.015 0.000 0.822 174 A HN 0.542 nan 8.150 nan 0.000 0.444 175 K N -0.519 119.887 120.400 0.010 0.000 2.152 175 K HA -0.042 4.392 4.320 0.190 0.000 0.206 175 K C 1.291 177.892 176.600 0.002 0.000 1.048 175 K CA 1.228 57.519 56.287 0.007 0.000 0.933 175 K CB -0.319 32.187 32.500 0.011 0.000 0.721 175 K HN 0.484 nan 8.250 nan 0.000 0.447 176 L N 0.536 121.756 121.223 -0.003 0.000 2.612 176 L HA 0.025 4.479 4.340 0.190 0.000 0.230 176 L C -0.460 176.402 176.870 -0.014 0.000 1.140 176 L CA -0.026 54.804 54.840 -0.015 0.000 0.896 176 L CB -0.106 41.933 42.059 -0.033 0.000 1.065 176 L HN 0.177 nan 8.230 nan 0.000 0.447 177 D N -0.589 119.807 120.400 -0.006 0.000 2.907 177 D HA -0.164 4.589 4.640 0.190 0.000 0.226 177 D C 0.379 176.677 176.300 -0.004 0.000 1.141 177 D CA 0.550 54.548 54.000 -0.004 0.000 0.779 177 D CB -0.849 39.947 40.800 -0.007 0.000 1.095 177 D HN 0.053 nan 8.370 nan 0.000 0.430 178 L N -0.324 120.899 121.223 -0.000 0.000 2.808 178 L HA 0.203 4.657 4.340 0.190 0.000 0.246 178 L C 2.166 179.043 176.870 0.010 0.000 1.153 178 L CA 0.887 55.728 54.840 0.003 0.000 0.956 178 L CB -0.169 41.892 42.059 0.003 0.000 1.270 178 L HN 0.186 nan 8.230 nan 0.000 0.528 179 S N -0.874 114.832 115.700 0.010 0.000 2.420 179 S HA -0.209 4.375 4.470 0.190 0.000 0.237 179 S C 1.706 176.314 174.600 0.013 0.000 1.023 179 S CA 1.307 59.515 58.200 0.013 0.000 0.991 179 S CB -0.409 62.798 63.200 0.011 0.000 0.792 179 S HN 0.487 nan 8.310 nan 0.000 0.488 180 N N 2.259 120.965 118.700 0.010 0.000 2.043 180 N HA -0.030 4.824 4.740 0.190 0.000 0.193 180 N C 1.833 177.351 175.510 0.013 0.000 1.037 180 N CA 1.909 54.965 53.050 0.010 0.000 0.851 180 N CB -0.497 37.995 38.487 0.007 0.000 1.027 180 N HN 0.512 nan 8.380 nan 0.000 0.422 181 I N 1.008 121.587 120.570 0.015 0.000 2.286 181 I HA -0.111 4.173 4.170 0.190 0.000 0.245 181 I C 2.405 178.537 176.117 0.024 0.000 1.104 181 I CA 0.755 62.066 61.300 0.019 0.000 1.397 181 I CB -0.271 37.741 38.000 0.020 0.000 1.072 181 I HN 0.037 nan 8.210 nan 0.000 0.417 182 A N 0.404 123.240 122.820 0.026 0.000 1.929 182 A HA -0.172 4.262 4.320 0.190 0.000 0.216 182 A C 1.927 179.528 177.584 0.029 0.000 1.176 182 A CA 1.560 53.616 52.037 0.032 0.000 0.628 182 A CB -0.439 18.582 19.000 0.035 0.000 0.816 182 A HN 0.292 nan 8.150 nan 0.000 0.444 183 D N -0.195 120.219 120.400 0.023 0.000 2.144 183 D HA -0.119 4.635 4.640 0.190 0.000 0.199 183 D C 2.226 178.538 176.300 0.020 0.000 0.984 183 D CA 2.130 56.142 54.000 0.020 0.000 0.834 183 D CB -0.408 40.402 40.800 0.016 0.000 0.955 183 D HN 0.621 nan 8.370 nan 0.000 0.465 184 T N -1.975 112.590 114.554 0.020 0.000 3.054 184 T HA -0.011 4.453 4.350 0.190 0.000 0.259 184 T C 0.909 175.622 174.700 0.022 0.000 1.092 184 T CA -0.126 61.985 62.100 0.019 0.000 1.121 184 T CB 0.233 69.110 68.868 0.016 0.000 0.912 184 T HN -0.224 nan 8.240 nan 0.000 0.489 185 E N 2.054 122.269 120.200 0.026 0.000 2.351 185 E HA 0.079 4.543 4.350 0.190 0.000 0.266 185 E C 0.671 177.290 176.600 0.030 0.000 1.031 185 E CA -0.035 56.383 56.400 0.030 0.000 0.911 185 E CB 0.464 30.186 29.700 0.037 0.000 0.986 185 E HN 0.276 nan 8.360 nan 0.000 0.446 186 E N 2.800 123.016 120.200 0.028 0.000 2.498 186 E HA 0.002 4.466 4.350 0.190 0.000 0.203 186 E C -0.497 176.120 176.600 0.028 0.000 1.013 186 E CA -0.016 56.400 56.400 0.026 0.000 0.927 186 E CB 0.450 30.162 29.700 0.021 0.000 1.012 186 E HN 0.439 nan 8.360 nan 0.000 0.482 187 D N 1.446 121.865 120.400 0.033 0.000 2.339 187 D HA 0.040 4.794 4.640 0.190 0.000 0.241 187 D C 1.135 177.460 176.300 0.041 0.000 1.183 187 D CA -0.081 53.941 54.000 0.035 0.000 0.859 187 D CB 0.769 41.593 40.800 0.040 0.000 1.067 187 D HN -0.152 nan 8.370 nan 0.000 0.484 188 R N 3.153 123.674 120.500 0.036 0.000 2.083 188 R HA -0.210 4.244 4.340 0.190 0.000 0.237 188 R C 1.101 177.430 176.300 0.048 0.000 1.137 188 R CA 1.935 58.057 56.100 0.037 0.000 0.951 188 R CB -0.022 30.292 30.300 0.024 0.000 0.851 188 R HN 0.500 nan 8.270 nan 0.000 0.434 189 D N -1.161 119.266 120.400 0.045 0.000 2.178 189 D HA -0.097 4.657 4.640 0.190 0.000 0.202 189 D C 1.377 177.728 176.300 0.086 0.000 0.974 189 D CA 1.516 55.549 54.000 0.056 0.000 0.841 189 D CB 0.131 40.956 40.800 0.042 0.000 0.953 189 D HN 0.190 nan 8.370 nan 0.000 0.478 190 T N -0.155 114.445 114.554 0.077 0.000 2.821 190 T HA -0.065 4.399 4.350 0.190 0.000 0.267 190 T C 1.963 176.725 174.700 0.103 0.000 1.046 190 T CA 0.656 62.807 62.100 0.084 0.000 1.139 190 T CB -0.167 68.740 68.868 0.065 0.000 0.871 190 T HN 0.163 nan 8.240 nan 0.000 0.454 191 L N 0.427 121.708 121.223 0.097 0.000 2.093 191 L HA -0.004 4.450 4.340 0.190 0.000 0.208 191 L C 2.431 179.404 176.870 0.172 0.000 1.085 191 L CA 0.983 55.890 54.840 0.111 0.000 0.755 191 L CB -0.607 41.505 42.059 0.088 0.000 0.904 191 L HN 0.241 nan 8.230 nan 0.000 0.435 192 L N -0.689 120.645 121.223 0.185 0.000 2.079 192 L HA -0.252 4.202 4.340 0.190 0.000 0.210 192 L C 2.704 179.839 176.870 0.442 0.000 1.081 192 L CA 1.377 56.397 54.840 0.300 0.000 0.752 192 L CB -0.480 41.697 42.059 0.197 0.000 0.896 192 L HN 0.386 nan 8.230 nan 0.000 0.433 193 Q N -0.538 119.449 119.800 0.312 0.000 2.083 193 Q HA -0.211 4.242 4.340 0.190 0.000 0.198 193 Q C 2.233 178.394 176.000 0.268 0.000 0.969 193 Q CA 1.108 57.101 55.803 0.318 0.000 0.838 193 Q CB -0.227 28.634 28.738 0.204 0.000 0.900 193 Q HN 0.340 nan 8.270 nan 0.000 0.436 194 L N 0.965 122.300 121.223 0.187 0.000 1.990 194 L HA -0.217 4.237 4.340 0.190 0.000 0.213 194 L C 1.982 178.915 176.870 0.105 0.000 1.072 194 L CA 1.752 56.666 54.840 0.122 0.000 0.755 194 L CB -0.473 41.641 42.059 0.091 0.000 0.889 194 L HN 0.180 nan 8.230 nan 0.000 0.432 195 L N -1.764 119.553 121.223 0.157 0.000 2.046 195 L HA -0.216 4.237 4.340 0.190 0.000 0.208 195 L C 2.431 179.242 176.870 -0.098 0.000 1.077 195 L CA 1.557 56.441 54.840 0.073 0.000 0.747 195 L CB -0.658 41.539 42.059 0.231 0.000 0.896 195 L HN 0.339 nan 8.230 nan 0.000 0.432 196 F N 0.670 120.571 119.950 -0.083 0.000 2.084 196 F HA -0.232 4.409 4.527 0.189 0.000 0.296 196 F C 2.514 178.182 175.800 -0.219 0.000 1.111 196 F CA 2.064 59.907 58.000 -0.261 0.000 1.224 196 F CB -0.386 38.642 39.000 0.047 0.000 0.991 196 F HN -0.076 nan 8.300 nan 0.000 0.471 197 T N 1.083 115.682 114.554 0.074 0.000 2.684 197 T HA -0.209 4.255 4.350 0.190 0.000 0.267 197 T C 1.865 176.434 174.700 -0.218 0.000 1.036 197 T CA 1.944 64.015 62.100 -0.048 0.000 1.148 197 T CB -0.173 68.745 68.868 0.082 0.000 0.863 197 T HN 0.179 nan 8.240 nan 0.000 0.436 198 M N 0.097 119.587 119.600 -0.182 0.000 2.486 198 M HA 0.276 4.870 4.480 0.190 0.000 0.264 198 M C 2.538 178.650 176.300 -0.312 0.000 1.125 198 M CA 0.841 56.020 55.300 -0.202 0.000 1.144 198 M CB -0.915 31.620 32.600 -0.109 0.000 1.353 198 M HN 0.379 nan 8.290 nan 0.000 0.466 199 G N -0.954 107.620 108.800 -0.377 0.000 2.784 199 G HA2 0.255 4.329 3.960 0.190 0.000 0.208 199 G HA3 0.255 4.329 3.960 0.190 0.000 0.208 199 G C 1.397 175.913 174.900 -0.641 0.000 1.120 199 G CA 0.169 45.007 45.100 -0.436 0.000 0.774 199 G HN 0.260 nan 8.290 nan 0.000 0.528 200 V N -0.051 119.381 119.914 -0.803 0.000 2.743 200 V HA 0.086 4.320 4.120 0.190 0.000 0.237 200 V C 2.281 177.750 176.094 -1.042 0.000 1.113 200 V CA 0.857 62.577 62.300 -0.967 0.000 1.141 200 V CB -0.116 31.037 31.823 -1.118 0.000 0.873 200 V HN 0.232 nan 8.190 nan 0.000 0.486 201 E N 0.654 120.161 120.200 -1.156 0.000 2.114 201 E HA -0.238 4.226 4.350 0.190 0.000 0.199 201 E C -0.593 175.658 176.600 -0.583 0.000 1.008 201 E CA 2.090 57.939 56.400 -0.918 0.000 0.810 201 E CB -0.981 28.270 29.700 -0.748 0.000 0.739 201 E HN 0.524 nan 8.360 nan 0.000 0.456 202 P HA -0.110 nan 4.420 nan 0.000 0.228 202 P C 0.173 177.319 177.300 -0.257 0.000 1.151 202 P CA 1.155 64.007 63.100 -0.412 0.000 0.770 202 P CB 0.150 31.549 31.700 -0.501 0.000 0.786 203 H N -1.305 117.511 119.070 -0.423 0.000 2.512 203 H HA 0.363 5.034 4.556 0.190 0.000 0.276 203 H C 0.794 175.881 175.328 -0.402 0.000 1.126 203 H CA -0.769 55.024 56.048 -0.425 0.000 1.060 203 H CB -0.176 29.228 29.762 -0.596 0.000 1.646 203 H HN 0.245 nan 8.280 nan 0.000 0.571 204 I N -5.151 115.293 120.570 -0.209 0.000 3.074 204 I HA 0.684 4.968 4.170 0.190 0.000 0.310 204 I C 0.973 177.092 176.117 0.004 0.000 1.153 204 I CA -0.886 60.358 61.300 -0.094 0.000 0.993 204 I CB 2.273 40.182 38.000 -0.151 0.000 1.237 204 I HN 0.061 nan 8.210 nan 0.000 0.443 205 G N 2.222 111.095 108.800 0.120 0.000 2.155 205 G HA2 -0.242 3.832 3.960 0.190 0.000 0.257 205 G HA3 -0.242 3.832 3.960 0.190 0.000 0.257 205 G C 0.763 175.792 174.900 0.215 0.000 0.983 205 G CA 0.582 45.822 45.100 0.234 0.000 0.676 205 G HN 0.717 nan 8.290 nan 0.000 0.528 206 K N -0.131 120.346 120.400 0.128 0.000 1.991 206 K HA 0.012 4.446 4.320 0.190 0.000 0.207 206 K C 1.968 178.645 176.600 0.128 0.000 1.045 206 K CA 1.434 57.765 56.287 0.073 0.000 0.937 206 K CB -0.164 32.361 32.500 0.042 0.000 0.720 206 K HN 0.386 nan 8.250 nan 0.000 0.438 207 E N 1.129 121.424 120.200 0.157 0.000 2.400 207 E HA 0.014 4.478 4.350 0.190 0.000 0.195 207 E C 0.338 177.071 176.600 0.222 0.000 1.012 207 E CA 0.418 56.912 56.400 0.156 0.000 0.875 207 E CB 0.388 30.146 29.700 0.097 0.000 0.859 207 E HN 0.408 nan 8.360 nan 0.000 0.498 208 K N -0.907 119.657 120.400 0.274 0.000 2.642 208 K HA 0.420 4.854 4.320 0.190 0.000 0.290 208 K C -3.280 173.340 176.600 0.034 0.000 1.006 208 K CA -1.806 54.532 56.287 0.084 0.000 0.869 208 K CB 1.338 33.864 32.500 0.042 0.000 1.499 208 K HN -0.342 nan 8.250 nan 0.000 0.403 209 P HA 0.020 nan 4.420 nan 0.000 0.269 209 P C -0.835 176.553 177.300 0.147 0.000 1.209 209 P CA -0.043 62.996 63.100 -0.102 0.000 0.776 209 P CB 0.804 32.384 31.700 -0.201 0.000 0.876 210 T N 2.978 117.655 114.554 0.204 0.000 2.815 210 T HA 0.536 5.000 4.350 0.190 0.000 0.289 210 T C -1.055 173.823 174.700 0.296 0.000 1.000 210 T CA -0.621 61.651 62.100 0.287 0.000 0.958 210 T CB -0.426 68.593 68.868 0.252 0.000 0.944 210 T HN -0.036 nan 8.240 nan 0.000 0.442 211 F N 5.619 125.711 119.950 0.236 0.000 2.420 211 F HA 0.523 5.164 4.527 0.191 0.000 0.352 211 F C 0.498 176.524 175.800 0.378 0.000 1.108 211 F CA -1.224 56.957 58.000 0.302 0.000 1.162 211 F CB 0.874 39.985 39.000 0.184 0.000 1.118 211 F HN 0.360 nan 8.300 nan 0.000 0.510 212 I N 5.516 126.436 120.570 0.584 0.000 2.362 212 I HA 0.257 4.540 4.170 0.190 0.000 0.289 212 I C -0.417 176.033 176.117 0.555 0.000 0.994 212 I CA -0.950 60.628 61.300 0.463 0.000 1.158 212 I CB 0.767 39.009 38.000 0.403 0.000 1.315 212 I HN 0.578 nan 8.210 nan 0.000 0.451 213 Y N 2.486 122.972 120.300 0.310 0.000 2.659 213 Y HA 0.560 5.223 4.550 0.189 0.000 0.333 213 Y C 0.317 176.373 175.900 0.260 0.000 1.064 213 Y CA -1.346 56.936 58.100 0.303 0.000 1.141 213 Y CB 0.736 39.266 38.460 0.117 0.000 1.316 213 Y HN 0.653 nan 8.280 nan 0.000 0.509 214 H N -0.332 118.925 119.070 0.312 0.000 2.756 214 H HA -0.183 4.487 4.556 0.189 0.000 0.315 214 H C -1.049 174.278 175.328 -0.001 0.000 1.210 214 H CA 0.080 56.219 56.048 0.153 0.000 1.150 214 H CB -1.215 28.590 29.762 0.072 0.000 1.463 214 H HN 0.546 nan 8.280 nan 0.000 0.427 215 F N 0.661 120.623 119.950 0.020 0.000 2.628 215 F HA 0.024 4.666 4.527 0.192 0.000 0.346 215 F C -1.294 174.320 175.800 -0.312 0.000 1.188 215 F CA -1.280 56.514 58.000 -0.344 0.000 1.376 215 F CB 0.124 38.965 39.000 -0.266 0.000 1.104 215 F HN 0.034 nan 8.300 nan 0.000 0.616 216 P HA 0.003 nan 4.420 nan 0.000 0.269 216 P C -0.137 177.130 177.300 -0.055 0.000 1.215 216 P CA 0.297 63.282 63.100 -0.192 0.000 0.780 216 P CB 0.663 32.214 31.700 -0.249 0.000 0.898 217 A N 2.376 125.182 122.820 -0.022 0.000 1.971 217 A HA -0.251 4.182 4.320 0.190 0.000 0.222 217 A C 2.170 179.758 177.584 0.006 0.000 1.182 217 A CA 2.457 54.498 52.037 0.007 0.000 0.649 217 A CB -1.785 17.220 19.000 0.009 0.000 0.818 217 A HN 0.547 nan 8.150 nan 0.000 0.458 218 S N -0.697 115.001 115.700 -0.004 0.000 2.447 218 S HA -0.109 4.474 4.470 0.190 0.000 0.233 218 S C 1.343 175.956 174.600 0.022 0.000 1.006 218 S CA 1.264 59.469 58.200 0.010 0.000 0.957 218 S CB -0.133 63.073 63.200 0.011 0.000 0.773 218 S HN 0.754 nan 8.310 nan 0.000 0.507 219 Q N -0.096 119.709 119.800 0.009 0.000 2.225 219 Q HA 0.439 4.893 4.340 0.190 0.000 0.259 219 Q C 1.427 177.436 176.000 0.015 0.000 0.872 219 Q CA -0.189 55.621 55.803 0.012 0.000 1.042 219 Q CB 0.437 29.184 28.738 0.015 0.000 1.142 219 Q HN 0.454 nan 8.270 nan 0.000 0.463 220 A N 0.394 123.238 122.820 0.039 0.000 1.930 220 A HA -0.140 4.294 4.320 0.190 0.000 0.217 220 A C 1.397 179.030 177.584 0.081 0.000 1.175 220 A CA 1.256 53.337 52.037 0.072 0.000 0.627 220 A CB -0.184 18.845 19.000 0.048 0.000 0.815 220 A HN 0.443 nan 8.150 nan 0.000 0.443 221 S N -2.172 113.542 115.700 0.024 0.000 4.054 221 S HA -0.277 4.306 4.470 0.190 0.000 0.618 221 S C 0.851 175.324 174.600 -0.212 0.000 2.026 221 S CA 1.607 59.778 58.200 -0.048 0.000 4.205 221 S CB -1.538 61.682 63.200 0.033 0.000 0.233 221 S HN 0.757 nan 8.310 nan 0.000 0.612 222 L N 2.598 123.418 121.223 -0.672 0.000 2.551 222 L HA 0.419 4.873 4.340 0.190 0.000 0.228 222 L C 1.385 178.023 176.870 -0.387 0.000 1.153 222 L CA 1.423 55.817 54.840 -0.745 0.000 0.851 222 L CB -1.510 39.722 42.059 -1.377 0.000 0.959 222 L HN 0.659 nan 8.230 nan 0.000 0.451 223 A N -0.584 122.191 122.820 -0.075 0.000 2.388 223 A HA 0.289 4.723 4.320 0.190 0.000 0.257 223 A C 0.359 177.980 177.584 0.061 0.000 1.095 223 A CA -0.395 51.750 52.037 0.181 0.000 0.791 223 A CB 0.071 19.297 19.000 0.376 0.000 1.029 223 A HN 0.301 nan 8.150 nan 0.000 0.489 224 Q N 0.875 120.701 119.800 0.044 0.000 2.395 224 Q HA 0.118 4.572 4.340 0.190 0.000 0.271 224 Q C -0.026 176.023 176.000 0.082 0.000 1.026 224 Q CA -0.150 55.658 55.803 0.007 0.000 0.900 224 Q CB 0.478 29.182 28.738 -0.056 0.000 1.266 224 Q HN 0.571 nan 8.270 nan 0.000 0.430 225 I N 1.356 121.945 120.570 0.031 0.000 2.692 225 I HA -0.070 4.214 4.170 0.190 0.000 0.284 225 I C 0.841 177.018 176.117 0.101 0.000 1.159 225 I CA 0.430 61.755 61.300 0.041 0.000 1.423 225 I CB 0.661 38.626 38.000 -0.057 0.000 1.380 225 I HN 0.538 nan 8.210 nan 0.000 0.580 226 S N 3.815 119.601 115.700 0.143 0.000 2.498 226 S HA 0.063 4.647 4.470 0.190 0.000 0.281 226 S C 1.318 176.053 174.600 0.224 0.000 1.265 226 S CA -0.356 57.956 58.200 0.188 0.000 1.071 226 S CB 0.234 63.491 63.200 0.095 0.000 0.894 226 S HN 0.685 nan 8.310 nan 0.000 0.491 227 T N 4.918 119.605 114.554 0.221 0.000 2.915 227 T HA -0.071 4.393 4.350 0.190 0.000 0.269 227 T C 1.293 176.136 174.700 0.238 0.000 1.071 227 T CA 1.544 63.795 62.100 0.253 0.000 1.132 227 T CB -0.174 68.805 68.868 0.185 0.000 0.878 227 T HN 0.716 nan 8.240 nan 0.000 0.479 228 E N 0.744 121.041 120.200 0.160 0.000 2.230 228 E HA 0.057 4.521 4.350 0.190 0.000 0.192 228 E C 0.459 177.064 176.600 0.009 0.000 0.987 228 E CA 0.519 56.965 56.400 0.077 0.000 0.841 228 E CB 0.311 30.066 29.700 0.093 0.000 0.783 228 E HN 0.200 nan 8.360 nan 0.000 0.481 229 D N -1.075 119.348 120.400 0.038 0.000 2.365 229 D HA 0.092 4.846 4.640 0.190 0.000 0.235 229 D C -0.462 175.887 176.300 0.081 0.000 1.368 229 D CA -0.344 53.643 54.000 -0.021 0.000 1.001 229 D CB 0.071 40.836 40.800 -0.058 0.000 1.364 229 D HN 0.125 nan 8.370 nan 0.000 0.577 230 H N 1.502 120.561 119.070 -0.018 0.000 2.561 230 H HA 0.044 4.714 4.556 0.190 0.000 0.278 230 H C 1.388 176.703 175.328 -0.022 0.000 1.014 230 H CA 0.385 56.426 56.048 -0.012 0.000 1.211 230 H CB 0.768 30.528 29.762 -0.003 0.000 1.365 230 H HN 0.161 nan 8.280 nan 0.000 0.594 231 R N 0.968 121.510 120.500 0.070 0.000 2.235 231 R HA -0.004 4.450 4.340 0.190 0.000 0.213 231 R C 0.486 176.777 176.300 -0.014 0.000 1.059 231 R CA 0.524 56.633 56.100 0.014 0.000 0.997 231 R CB 0.380 30.672 30.300 -0.014 0.000 0.884 231 R HN 0.127 nan 8.270 nan 0.000 0.462 232 V N -3.994 115.905 119.914 -0.025 0.000 3.074 232 V HA 0.870 5.104 4.120 0.190 0.000 0.314 232 V C -0.727 175.393 176.094 0.044 0.000 1.117 232 V CA -1.389 60.890 62.300 -0.034 0.000 1.014 232 V CB 1.894 33.626 31.823 -0.152 0.000 1.057 232 V HN -0.041 nan 8.190 nan 0.000 0.438 233 A N 0.553 123.459 122.820 0.144 0.000 2.356 233 A HA 0.707 5.141 4.320 0.190 0.000 0.323 233 A C 0.059 177.868 177.584 0.376 0.000 1.119 233 A CA -0.766 51.399 52.037 0.213 0.000 0.790 233 A CB 1.012 20.121 19.000 0.181 0.000 1.273 233 A HN 0.940 nan 8.150 nan 0.000 0.452 234 E N 1.031 121.442 120.200 0.352 0.000 2.860 234 E HA 0.045 4.508 4.350 0.190 0.000 0.318 234 E C 0.093 176.884 176.600 0.317 0.000 1.481 234 E CA 0.092 56.713 56.400 0.368 0.000 1.613 234 E CB -0.195 29.721 29.700 0.361 0.000 1.279 234 E HN 0.426 nan 8.360 nan 0.000 0.489 235 R N 1.994 122.681 120.500 0.311 0.000 2.514 235 R HA 0.375 4.829 4.340 0.190 0.000 0.301 235 R C -0.948 175.500 176.300 0.246 0.000 0.962 235 R CA -0.603 55.564 56.100 0.111 0.000 0.882 235 R CB 0.739 31.078 30.300 0.066 0.000 1.143 235 R HN 0.093 nan 8.270 nan 0.000 0.452 236 F N 0.229 120.142 119.950 -0.061 0.000 2.556 236 F HA 0.638 5.280 4.527 0.192 0.000 0.327 236 F C -0.843 174.925 175.800 -0.054 0.000 1.059 236 F CA -1.022 57.057 58.000 0.133 0.000 0.953 236 F CB 1.572 40.708 39.000 0.227 0.000 1.227 236 F HN 0.513 nan 8.300 nan 0.000 0.478 237 E N 1.634 122.016 120.200 0.303 0.000 2.292 237 E HA 0.521 4.985 4.350 0.190 0.000 0.272 237 E C -1.922 174.696 176.600 0.031 0.000 0.881 237 E CA -1.164 55.241 56.400 0.007 0.000 0.754 237 E CB 2.713 32.486 29.700 0.122 0.000 1.201 237 E HN 0.812 nan 8.360 nan 0.000 0.425 238 V N 5.054 124.774 119.914 -0.323 0.000 2.427 238 V HA 0.534 4.768 4.120 0.190 0.000 0.286 238 V C -1.686 174.147 176.094 -0.435 0.000 1.034 238 V CA -0.142 61.877 62.300 -0.469 0.000 0.893 238 V CB 0.598 31.895 31.823 -0.877 0.000 0.982 238 V HN 0.638 nan 8.190 nan 0.000 0.452 239 Y N 5.958 126.234 120.300 -0.040 0.000 2.409 239 Y HA 0.712 5.375 4.550 0.189 0.000 0.343 239 Y C -0.866 175.109 175.900 0.125 0.000 0.973 239 Y CA -0.549 57.577 58.100 0.043 0.000 1.064 239 Y CB 2.199 40.705 38.460 0.076 0.000 1.207 239 Y HN 0.742 nan 8.280 nan 0.000 0.452 240 Y N 3.184 123.531 120.300 0.078 0.000 2.362 240 Y HA 0.282 4.946 4.550 0.189 0.000 0.326 240 Y C -0.442 175.466 175.900 0.013 0.000 1.083 240 Y CA -2.225 55.895 58.100 0.033 0.000 1.073 240 Y CB 1.215 39.671 38.460 -0.006 0.000 1.211 240 Y HN 0.707 nan 8.280 nan 0.000 0.433 241 K N 4.215 124.459 120.400 -0.259 0.000 3.077 241 K HA -0.232 4.202 4.320 0.190 0.000 0.264 241 K C 0.872 177.387 176.600 -0.142 0.000 1.008 241 K CA 1.129 57.235 56.287 -0.302 0.000 0.740 241 K CB -1.669 30.524 32.500 -0.511 0.000 1.273 241 K HN 1.476 nan 8.250 nan 0.000 0.477 242 G N -0.624 108.150 108.800 -0.044 0.000 2.176 242 G HA2 -0.271 3.803 3.960 0.190 0.000 0.253 242 G HA3 -0.271 3.803 3.960 0.190 0.000 0.253 242 G C 0.085 174.999 174.900 0.023 0.000 0.979 242 G CA 0.265 45.356 45.100 -0.014 0.000 0.641 242 G HN 0.297 nan 8.290 nan 0.000 0.530 243 I N 1.022 121.590 120.570 -0.003 0.000 2.377 243 I HA 0.389 4.673 4.170 0.190 0.000 0.293 243 I C 0.436 176.529 176.117 -0.040 0.000 0.987 243 I CA -1.372 59.865 61.300 -0.105 0.000 1.185 243 I CB 1.594 39.455 38.000 -0.231 0.000 1.341 243 I HN 0.251 nan 8.210 nan 0.000 0.455 244 E N 5.785 125.904 120.200 -0.135 0.000 2.180 244 E HA 0.214 4.677 4.350 0.190 0.000 0.283 244 E C -0.062 176.341 176.600 -0.328 0.000 1.061 244 E CA -0.165 55.980 56.400 -0.426 0.000 0.861 244 E CB 0.872 30.388 29.700 -0.306 0.000 1.056 244 E HN 0.601 nan 8.360 nan 0.000 0.407 245 L N 3.304 124.329 121.223 -0.331 0.000 2.357 245 L HA 0.359 4.813 4.340 0.190 0.000 0.211 245 L C 0.552 177.308 176.870 -0.190 0.000 1.075 245 L CA 0.321 55.039 54.840 -0.203 0.000 0.830 245 L CB 0.420 42.399 42.059 -0.132 0.000 0.996 245 L HN 0.524 nan 8.230 nan 0.000 0.467 246 A N -0.581 122.077 122.820 -0.270 0.000 2.594 246 A HA 0.563 4.997 4.320 0.190 0.000 0.296 246 A C -1.480 175.877 177.584 -0.378 0.000 1.061 246 A CA -0.615 51.271 52.037 -0.251 0.000 0.689 246 A CB 1.195 20.094 19.000 -0.168 0.000 1.280 246 A HN 0.030 nan 8.150 nan 0.000 0.406 247 N N 0.300 118.738 118.700 -0.436 0.000 2.296 247 N HA 0.651 5.504 4.740 0.190 0.000 0.294 247 N C -0.438 174.410 175.510 -1.103 0.000 1.033 247 N CA -0.161 52.445 53.050 -0.739 0.000 0.839 247 N CB 2.420 40.595 38.487 -0.521 0.000 1.395 247 N HN 1.007 nan 8.380 nan 0.000 0.479 248 G N 0.975 108.656 108.800 -1.864 0.000 2.519 248 G HA2 0.801 4.875 3.960 0.190 0.000 0.307 248 G HA3 0.801 4.875 3.960 0.190 0.000 0.307 248 G C -1.478 172.421 174.900 -1.668 0.000 1.266 248 G CA -0.372 43.628 45.100 -1.833 0.000 0.970 248 G HN 0.363 nan 8.290 nan 0.000 0.481 249 F N -0.962 118.803 119.950 -0.308 0.000 2.619 249 F HA 0.360 5.001 4.527 0.191 0.000 0.308 249 F C 0.076 175.944 175.800 0.114 0.000 1.097 249 F CA -1.048 56.916 58.000 -0.060 0.000 0.953 249 F CB 2.112 41.072 39.000 -0.066 0.000 1.287 249 F HN 0.568 nan 8.300 nan 0.000 0.446 250 H N 3.253 122.467 119.070 0.240 0.000 2.944 250 H HA 0.130 4.800 4.556 0.190 0.000 0.278 250 H C -0.464 174.973 175.328 0.183 0.000 1.083 250 H CA -0.568 55.595 56.048 0.192 0.000 1.479 250 H CB 0.641 30.500 29.762 0.161 0.000 1.486 250 H HN 0.522 nan 8.280 nan 0.000 0.493 251 E N 4.251 124.536 120.200 0.142 0.000 2.383 251 E HA -0.002 4.462 4.350 0.190 0.000 0.264 251 E C -0.072 176.440 176.600 -0.147 0.000 1.050 251 E CA -0.645 55.777 56.400 0.036 0.000 0.896 251 E CB 1.372 31.157 29.700 0.142 0.000 0.982 251 E HN 0.501 nan 8.360 nan 0.000 0.424 252 L N 2.346 123.494 121.223 -0.125 0.000 2.477 252 L HA -0.023 4.431 4.340 0.190 0.000 0.272 252 L C 1.608 178.401 176.870 -0.129 0.000 1.157 252 L CA 0.739 55.487 54.840 -0.153 0.000 0.889 252 L CB 0.298 42.263 42.059 -0.157 0.000 1.158 252 L HN 0.636 nan 8.230 nan 0.000 0.473 253 T N -2.004 112.476 114.554 -0.124 0.000 3.022 253 T HA 0.108 4.572 4.350 0.190 0.000 0.250 253 T C 0.488 175.132 174.700 -0.094 0.000 1.060 253 T CA -0.268 61.779 62.100 -0.088 0.000 1.013 253 T CB -0.166 68.673 68.868 -0.047 0.000 0.982 253 T HN 0.445 nan 8.240 nan 0.000 0.508 254 D N 1.045 121.379 120.400 -0.110 0.000 2.339 254 D HA 0.618 5.372 4.640 0.190 0.000 0.241 254 D C 1.386 177.602 176.300 -0.140 0.000 1.183 254 D CA 0.112 54.049 54.000 -0.106 0.000 0.859 254 D CB 1.088 41.831 40.800 -0.095 0.000 1.067 254 D HN 0.184 nan 8.370 nan 0.000 0.484 255 A N 4.830 127.574 122.820 -0.127 0.000 1.873 255 A HA -0.250 4.184 4.320 0.190 0.000 0.218 255 A C 2.114 179.596 177.584 -0.170 0.000 1.193 255 A CA 1.319 53.265 52.037 -0.151 0.000 0.629 255 A CB -0.305 18.628 19.000 -0.113 0.000 0.826 255 A HN 0.705 nan 8.150 nan 0.000 0.447 256 R N -0.930 119.492 120.500 -0.130 0.000 2.083 256 R HA -0.162 4.291 4.340 0.190 0.000 0.237 256 R C 2.372 178.583 176.300 -0.149 0.000 1.137 256 R CA 1.514 57.541 56.100 -0.121 0.000 0.951 256 R CB -0.391 29.858 30.300 -0.086 0.000 0.851 256 R HN 0.747 nan 8.270 nan 0.000 0.434 257 E N 0.595 120.705 120.200 -0.150 0.000 2.085 257 E HA -0.279 4.185 4.350 0.190 0.000 0.194 257 E C 2.036 178.491 176.600 -0.242 0.000 0.994 257 E CA 1.449 57.751 56.400 -0.164 0.000 0.801 257 E CB 0.134 29.748 29.700 -0.143 0.000 0.743 257 E HN 0.148 nan 8.360 nan 0.000 0.453 258 Q N 0.885 120.494 119.800 -0.318 0.000 2.050 258 Q HA -0.214 4.240 4.340 0.190 0.000 0.202 258 Q C 2.016 177.563 176.000 -0.756 0.000 0.980 258 Q CA 2.090 57.568 55.803 -0.543 0.000 0.840 258 Q CB -0.257 28.146 28.738 -0.558 0.000 0.898 258 Q HN 0.287 nan 8.270 nan 0.000 0.424 259 Q N -0.579 118.921 119.800 -0.500 0.000 2.124 259 Q HA -0.233 4.221 4.340 0.190 0.000 0.202 259 Q C 2.077 177.948 176.000 -0.215 0.000 0.977 259 Q CA 1.594 57.185 55.803 -0.353 0.000 0.850 259 Q CB -0.005 28.619 28.738 -0.189 0.000 0.901 259 Q HN 0.557 nan 8.270 nan 0.000 0.429 260 Q N -0.201 119.487 119.800 -0.187 0.000 2.084 260 Q HA -0.173 4.281 4.340 0.190 0.000 0.202 260 Q C 2.181 178.122 176.000 -0.098 0.000 0.978 260 Q CA 1.403 57.137 55.803 -0.114 0.000 0.844 260 Q CB -0.032 28.645 28.738 -0.102 0.000 0.898 260 Q HN 0.329 nan 8.270 nan 0.000 0.426 261 R N -0.274 120.128 120.500 -0.164 0.000 2.083 261 R HA -0.147 4.306 4.340 0.190 0.000 0.237 261 R C 2.134 178.488 176.300 0.090 0.000 1.137 261 R CA 1.401 57.450 56.100 -0.086 0.000 0.951 261 R CB -0.263 29.945 30.300 -0.154 0.000 0.851 261 R HN 0.224 nan 8.270 nan 0.000 0.434 262 F N 1.214 121.119 119.950 -0.075 0.000 2.146 262 F HA -0.094 4.553 4.527 0.199 0.000 0.298 262 F C 2.204 177.965 175.800 -0.066 0.000 1.096 262 F CA 0.925 58.882 58.000 -0.071 0.000 1.275 262 F CB -0.893 38.056 39.000 -0.084 0.000 1.008 262 F HN 0.074 nan 8.300 nan 0.000 0.480 263 E N -0.259 120.019 120.200 0.128 0.000 2.072 263 E HA -0.233 4.231 4.350 0.190 0.000 0.191 263 E C 2.247 178.860 176.600 0.022 0.000 0.985 263 E CA 1.010 57.439 56.400 0.049 0.000 0.801 263 E CB -0.321 29.387 29.700 0.014 0.000 0.750 263 E HN 0.390 nan 8.360 nan 0.000 0.452 264 Q N 1.012 120.821 119.800 0.014 0.000 2.061 264 Q HA -0.237 4.217 4.340 0.190 0.000 0.204 264 Q C 1.438 177.436 176.000 -0.004 0.000 0.984 264 Q CA 1.678 57.480 55.803 -0.002 0.000 0.846 264 Q CB -0.033 28.699 28.738 -0.011 0.000 0.902 264 Q HN 0.202 nan 8.270 nan 0.000 0.421 265 D N 0.512 120.920 120.400 0.013 0.000 2.126 265 D HA -0.171 4.583 4.640 0.190 0.000 0.190 265 D C 1.669 177.946 176.300 -0.038 0.000 1.001 265 D CA 1.197 55.187 54.000 -0.017 0.000 0.841 265 D CB -0.449 40.354 40.800 0.004 0.000 0.949 265 D HN 0.266 nan 8.370 nan 0.000 0.446 266 N N 0.301 118.987 118.700 -0.024 0.000 2.270 266 N HA -0.048 4.806 4.740 0.190 0.000 0.181 266 N C 1.762 177.252 175.510 -0.033 0.000 1.016 266 N CA 0.374 53.401 53.050 -0.038 0.000 0.870 266 N CB 0.032 38.500 38.487 -0.031 0.000 0.979 266 N HN 0.171 nan 8.380 nan 0.000 0.431 267 R N 1.084 121.571 120.500 -0.023 0.000 2.073 267 R HA -0.076 4.378 4.340 0.190 0.000 0.234 267 R C 2.047 178.330 176.300 -0.029 0.000 1.134 267 R CA 0.877 56.964 56.100 -0.022 0.000 0.952 267 R CB -0.317 29.973 30.300 -0.017 0.000 0.850 267 R HN 0.300 nan 8.270 nan 0.000 0.433 268 K N 0.946 121.325 120.400 -0.035 0.000 2.057 268 K HA -0.110 4.324 4.320 0.190 0.000 0.206 268 K C 2.174 178.743 176.600 -0.052 0.000 1.050 268 K CA 1.095 57.357 56.287 -0.042 0.000 0.935 268 K CB 0.037 32.506 32.500 -0.051 0.000 0.715 268 K HN 0.070 nan 8.250 nan 0.000 0.439 269 R N 0.045 120.506 120.500 -0.064 0.000 2.103 269 R HA -0.165 4.288 4.340 0.190 0.000 0.242 269 R C 2.357 178.622 176.300 -0.058 0.000 1.142 269 R CA 1.461 57.517 56.100 -0.074 0.000 0.960 269 R CB -0.387 29.861 30.300 -0.086 0.000 0.858 269 R HN 0.233 nan 8.270 nan 0.000 0.439 270 A N 1.201 123.994 122.820 -0.045 0.000 1.877 270 A HA -0.133 4.301 4.320 0.190 0.000 0.216 270 A C 2.393 179.959 177.584 -0.030 0.000 1.186 270 A CA 1.722 53.738 52.037 -0.035 0.000 0.620 270 A CB -0.747 18.237 19.000 -0.027 0.000 0.822 270 A HN 0.412 nan 8.150 nan 0.000 0.443 271 A N -0.915 121.888 122.820 -0.028 0.000 1.978 271 A HA -0.021 4.413 4.320 0.190 0.000 0.220 271 A C 1.667 179.237 177.584 -0.024 0.000 1.170 271 A CA 1.426 53.449 52.037 -0.023 0.000 0.636 271 A CB -0.243 18.744 19.000 -0.020 0.000 0.810 271 A HN 0.447 nan 8.150 nan 0.000 0.448 275 P HA 0.025 nan 4.420 nan 0.000 0.265 275 P C -1.191 176.072 177.300 -0.062 0.000 1.187 275 P CA -0.032 63.036 63.100 -0.054 0.000 0.766 275 P CB 0.587 32.266 31.700 -0.036 0.000 0.820 276 Q N 1.562 121.335 119.800 -0.046 0.000 2.304 276 Q HA 0.131 4.585 4.340 0.190 0.000 0.260 276 Q C 0.161 176.123 176.000 -0.062 0.000 0.965 276 Q CA -0.220 55.551 55.803 -0.053 0.000 0.898 276 Q CB 0.711 29.427 28.738 -0.037 0.000 1.196 276 Q HN 0.374 nan 8.270 nan 0.000 0.402 277 Q N 2.781 122.521 119.800 -0.100 0.000 2.241 277 Q HA 0.343 4.797 4.340 0.190 0.000 0.254 277 Q C -2.289 173.616 176.000 -0.158 0.000 0.917 277 Q CA -2.212 53.497 55.803 -0.156 0.000 0.919 277 Q CB 0.969 29.577 28.738 -0.217 0.000 1.237 277 Q HN 0.356 nan 8.270 nan 0.000 0.434 278 P HA 0.083 nan 4.420 nan 0.000 0.264 278 P C -0.049 177.155 177.300 -0.160 0.000 1.236 278 P CA 0.253 63.280 63.100 -0.123 0.000 0.811 278 P CB 0.066 31.722 31.700 -0.072 0.000 0.840 279 I N 2.514 123.014 120.570 -0.118 0.000 2.752 279 I HA -0.050 4.233 4.170 0.190 0.000 0.287 279 I C 1.184 177.244 176.117 -0.095 0.000 1.188 279 I CA 0.426 61.646 61.300 -0.133 0.000 1.427 279 I CB 0.320 38.307 38.000 -0.022 0.000 1.365 279 I HN 0.264 nan 8.210 nan 0.000 0.585 280 D N 5.520 125.841 120.400 -0.132 0.000 2.470 280 D HA -0.007 4.747 4.640 0.190 0.000 0.226 280 D C 0.847 177.118 176.300 -0.049 0.000 1.196 280 D CA -0.025 53.928 54.000 -0.080 0.000 0.979 280 D CB 0.786 41.529 40.800 -0.094 0.000 1.059 280 D HN 0.423 nan 8.370 nan 0.000 0.515 281 Q N 2.915 122.701 119.800 -0.022 0.000 2.170 281 Q HA -0.142 4.312 4.340 0.190 0.000 0.203 281 Q C 1.289 177.268 176.000 -0.035 0.000 0.976 281 Q CA 1.365 57.157 55.803 -0.018 0.000 0.858 281 Q CB 0.019 28.752 28.738 -0.007 0.000 0.907 281 Q HN 0.374 nan 8.270 nan 0.000 0.433 282 N N -0.064 118.615 118.700 -0.034 0.000 2.061 282 N HA -0.184 4.670 4.740 0.190 0.000 0.193 282 N C 1.597 177.062 175.510 -0.074 0.000 1.030 282 N CA 1.357 54.385 53.050 -0.038 0.000 0.856 282 N CB -0.455 38.023 38.487 -0.014 0.000 1.023 282 N HN 0.311 nan 8.380 nan 0.000 0.424 283 L N 1.282 122.428 121.223 -0.127 0.000 1.994 283 L HA -0.079 4.375 4.340 0.190 0.000 0.208 283 L C 2.086 178.862 176.870 -0.157 0.000 1.071 283 L CA 1.351 56.075 54.840 -0.192 0.000 0.745 283 L CB -0.612 41.196 42.059 -0.418 0.000 0.892 283 L HN 0.105 nan 8.230 nan 0.000 0.431 284 L N -0.557 120.588 121.223 -0.129 0.000 2.079 284 L HA -0.235 4.219 4.340 0.190 0.000 0.210 284 L C 2.249 179.064 176.870 -0.091 0.000 1.081 284 L CA 1.339 56.106 54.840 -0.121 0.000 0.752 284 L CB -1.068 40.935 42.059 -0.092 0.000 0.896 284 L HN 0.300 nan 8.230 nan 0.000 0.433 285 D N 0.371 120.730 120.400 -0.068 0.000 2.144 285 D HA -0.158 4.596 4.640 0.190 0.000 0.199 285 D C 2.260 178.529 176.300 -0.052 0.000 0.984 285 D CA 1.530 55.500 54.000 -0.050 0.000 0.834 285 D CB -0.065 40.715 40.800 -0.034 0.000 0.955 285 D HN 0.338 nan 8.370 nan 0.000 0.465 286 A N 0.688 123.470 122.820 -0.062 0.000 1.898 286 A HA -0.094 4.340 4.320 0.190 0.000 0.216 286 A C 2.334 179.880 177.584 -0.063 0.000 1.181 286 A CA 0.791 52.793 52.037 -0.058 0.000 0.620 286 A CB -0.670 18.289 19.000 -0.067 0.000 0.819 286 A HN 0.200 nan 8.150 nan 0.000 0.442 287 L N -0.859 120.313 121.223 -0.085 0.000 2.131 287 L HA -0.189 4.264 4.340 0.190 0.000 0.210 287 L C 3.052 179.881 176.870 -0.068 0.000 1.092 287 L CA 1.169 55.957 54.840 -0.087 0.000 0.759 287 L CB -0.857 41.128 42.059 -0.122 0.000 0.903 287 L HN 0.468 nan 8.230 nan 0.000 0.435 288 A N 0.413 123.195 122.820 -0.064 0.000 1.898 288 A HA -0.106 4.328 4.320 0.190 0.000 0.216 288 A C 2.583 180.146 177.584 -0.035 0.000 1.181 288 A CA 1.596 53.603 52.037 -0.049 0.000 0.620 288 A CB -0.580 18.392 19.000 -0.046 0.000 0.819 288 A HN 0.378 nan 8.150 nan 0.000 0.442 289 A N -1.262 121.540 122.820 -0.032 0.000 1.933 289 A HA 0.365 4.799 4.320 0.190 0.000 0.218 289 A C 1.458 179.032 177.584 -0.017 0.000 1.175 289 A CA 1.676 53.700 52.037 -0.021 0.000 0.628 289 A CB -0.891 18.098 19.000 -0.018 0.000 0.814 289 A HN 2.124 nan 8.150 nan 0.000 0.444 290 G N -1.652 107.134 108.800 -0.023 0.000 3.160 290 G HA2 0.300 4.374 3.960 0.190 0.000 0.573 290 G HA3 0.300 4.374 3.960 0.190 0.000 0.573 290 G C -0.991 173.901 174.900 -0.014 0.000 1.286 290 G CA -0.231 44.860 45.100 -0.015 0.000 1.151 290 G HN 1.024 nan 8.290 nan 0.000 0.555 291 L N 5.398 126.609 121.223 -0.019 0.000 2.272 291 L HA 0.761 5.215 4.340 0.190 0.000 0.289 291 L C -1.551 175.327 176.870 0.013 0.000 1.032 291 L CA -2.066 52.764 54.840 -0.017 0.000 0.810 291 L CB 0.892 42.927 42.059 -0.041 0.000 1.205 291 L HN 0.395 nan 8.230 nan 0.000 0.422 292 P HA -0.026 nan 4.420 nan 0.000 0.265 292 P C -0.860 176.497 177.300 0.095 0.000 1.187 292 P CA -0.037 63.106 63.100 0.072 0.000 0.766 292 P CB 0.351 32.102 31.700 0.086 0.000 0.820 293 D N 1.867 122.344 120.400 0.129 0.000 2.583 293 D HA 0.090 4.844 4.640 0.190 0.000 0.232 293 D C -0.281 176.152 176.300 0.221 0.000 1.128 293 D CA 0.505 54.619 54.000 0.190 0.000 0.859 293 D CB 0.029 40.971 40.800 0.237 0.000 1.169 293 D HN 0.577 nan 8.370 nan 0.000 0.481 294 C N 0.952 120.412 119.300 0.266 0.000 3.285 294 C HA 0.761 5.335 4.460 0.190 0.000 0.325 294 C C -0.743 174.459 174.990 0.354 0.000 1.304 294 C CA -1.030 58.148 59.018 0.266 0.000 1.319 294 C CB 1.203 29.073 27.740 0.217 0.000 1.640 294 C HN 0.500 nan 8.230 nan 0.000 0.477 295 S N -0.024 115.848 115.700 0.286 0.000 2.501 295 S HA 0.936 5.520 4.470 0.190 0.000 0.301 295 S C 0.095 174.751 174.600 0.093 0.000 1.096 295 S CA -0.053 58.297 58.200 0.250 0.000 1.063 295 S CB 1.761 65.102 63.200 0.236 0.000 1.042 295 S HN 1.483 nan 8.310 nan 0.000 0.494 296 G N 0.057 108.846 108.800 -0.018 0.000 2.574 296 G HA2 0.712 4.786 3.960 0.190 0.000 0.299 296 G HA3 0.712 4.786 3.960 0.190 0.000 0.299 296 G C -1.774 172.836 174.900 -0.483 0.000 1.298 296 G CA -0.712 44.087 45.100 -0.501 0.000 0.952 296 G HN 0.701 nan 8.290 nan 0.000 0.477 297 V N -0.258 119.196 119.914 -0.766 0.000 2.808 297 V HA 0.832 5.065 4.120 0.190 0.000 0.308 297 V C -0.765 175.045 176.094 -0.473 0.000 1.099 297 V CA -0.415 61.482 62.300 -0.673 0.000 0.920 297 V CB 1.788 33.105 31.823 -0.844 0.000 1.014 297 V HN 1.586 nan 8.190 nan 0.000 0.425 298 A N 6.791 129.456 122.820 -0.258 0.000 2.291 298 A HA 0.841 5.275 4.320 0.190 0.000 0.311 298 A C -1.095 176.458 177.584 -0.051 0.000 1.224 298 A CA -0.485 51.507 52.037 -0.075 0.000 0.821 298 A CB 1.075 20.091 19.000 0.026 0.000 1.172 298 A HN 1.260 nan 8.150 nan 0.000 0.494 299 L N 2.965 124.221 121.223 0.056 0.000 2.341 299 L HA 0.768 5.222 4.340 0.190 0.000 0.278 299 L C 0.536 177.474 176.870 0.112 0.000 1.005 299 L CA -0.607 54.277 54.840 0.075 0.000 0.818 299 L CB 1.840 44.001 42.059 0.170 0.000 1.259 299 L HN 0.729 nan 8.230 nan 0.000 0.418 300 G N 3.774 112.609 108.800 0.059 0.000 2.439 300 G HA2 0.307 4.381 3.960 0.190 0.000 0.298 300 G HA3 0.307 4.381 3.960 0.190 0.000 0.298 300 G C 0.764 175.707 174.900 0.072 0.000 1.044 300 G CA -0.388 44.761 45.100 0.082 0.000 1.168 300 G HN 0.591 nan 8.290 nan 0.000 0.433 301 V N 2.693 122.676 119.914 0.116 0.000 2.343 301 V HA -0.177 4.057 4.120 0.190 0.000 0.247 301 V C 2.433 178.562 176.094 0.058 0.000 1.051 301 V CA 2.061 64.412 62.300 0.084 0.000 1.036 301 V CB -0.254 31.624 31.823 0.092 0.000 0.654 301 V HN 0.623 nan 8.190 nan 0.000 0.451 302 D N 0.067 120.509 120.400 0.071 0.000 2.123 302 D HA -0.186 4.568 4.640 0.190 0.000 0.196 302 D C 2.339 178.642 176.300 0.005 0.000 0.992 302 D CA 1.315 55.341 54.000 0.043 0.000 0.833 302 D CB -0.221 40.617 40.800 0.063 0.000 0.954 302 D HN 0.450 nan 8.370 nan 0.000 0.455 303 R N 0.087 120.571 120.500 -0.026 0.000 2.092 303 R HA -0.066 4.388 4.340 0.190 0.000 0.231 303 R C 2.406 178.684 176.300 -0.037 0.000 1.119 303 R CA 0.342 56.401 56.100 -0.068 0.000 0.970 303 R CB -0.387 29.834 30.300 -0.132 0.000 0.864 303 R HN 0.102 nan 8.270 nan 0.000 0.440 304 L N 0.799 122.017 121.223 -0.009 0.000 2.012 304 L HA -0.162 4.292 4.340 0.190 0.000 0.210 304 L C 2.065 178.943 176.870 0.013 0.000 1.073 304 L CA 1.609 56.456 54.840 0.011 0.000 0.748 304 L CB -0.270 41.800 42.059 0.019 0.000 0.891 304 L HN -0.086 nan 8.230 nan 0.000 0.431 305 V N -0.577 119.344 119.914 0.011 0.000 2.295 305 V HA -0.348 3.886 4.120 0.190 0.000 0.246 305 V C 2.570 178.665 176.094 0.003 0.000 1.049 305 V CA 2.121 64.427 62.300 0.010 0.000 1.024 305 V CB -0.641 31.190 31.823 0.013 0.000 0.648 305 V HN 0.583 nan 8.190 nan 0.000 0.447 306 M N -0.413 119.185 119.600 -0.004 0.000 2.073 306 M HA -0.247 4.347 4.480 0.190 0.000 0.258 306 M C 2.165 178.454 176.300 -0.017 0.000 1.070 306 M CA 2.169 57.463 55.300 -0.011 0.000 1.103 306 M CB -0.241 32.350 32.600 -0.015 0.000 1.321 306 M HN 0.276 nan 8.290 nan 0.000 0.405 307 L N -0.161 121.050 121.223 -0.020 0.000 2.046 307 L HA -0.159 4.294 4.340 0.190 0.000 0.208 307 L C 2.723 179.602 176.870 0.015 0.000 1.077 307 L CA 1.170 55.999 54.840 -0.018 0.000 0.747 307 L CB -0.953 41.114 42.059 0.014 0.000 0.896 307 L HN 0.417 nan 8.230 nan 0.000 0.432 308 A N -0.195 122.642 122.820 0.028 0.000 1.972 308 A HA -0.124 4.310 4.320 0.190 0.000 0.219 308 A C 2.131 179.724 177.584 0.015 0.000 1.169 308 A CA 1.330 53.385 52.037 0.031 0.000 0.635 308 A CB -0.532 18.482 19.000 0.023 0.000 0.810 308 A HN 0.406 nan 8.150 nan 0.000 0.446 309 L N -1.066 120.160 121.223 0.004 0.000 2.591 309 L HA 0.184 4.638 4.340 0.190 0.000 0.228 309 L C 1.608 178.473 176.870 -0.008 0.000 1.133 309 L CA 0.437 55.275 54.840 -0.003 0.000 0.880 309 L CB -0.160 41.895 42.059 -0.006 0.000 1.033 309 L HN 0.532 nan 8.230 nan 0.000 0.450 310 G N 0.838 109.630 108.800 -0.014 0.000 2.283 310 G HA2 -0.295 3.779 3.960 0.190 0.000 0.280 310 G HA3 -0.295 3.779 3.960 0.190 0.000 0.280 310 G C 0.382 175.269 174.900 -0.021 0.000 1.029 310 G CA 0.334 45.419 45.100 -0.024 0.000 0.840 310 G HN 0.508 nan 8.290 nan 0.000 0.505 311 A N -0.852 121.957 122.820 -0.017 0.000 2.271 311 A HA 0.766 5.200 4.320 0.190 0.000 0.288 311 A C 1.014 178.598 177.584 -0.000 0.000 1.094 311 A CA 0.509 52.540 52.037 -0.010 0.000 0.828 311 A CB 0.572 19.567 19.000 -0.009 0.000 1.091 311 A HN 0.743 nan 8.150 nan 0.000 0.493 312 E N -0.085 120.121 120.200 0.010 0.000 2.511 312 E HA 0.231 4.695 4.350 0.190 0.000 0.209 312 E C 0.277 176.918 176.600 0.069 0.000 0.986 312 E CA 0.468 56.889 56.400 0.035 0.000 0.974 312 E CB 0.314 30.024 29.700 0.017 0.000 1.030 312 E HN 0.580 nan 8.360 nan 0.000 0.490 313 S N -0.690 115.037 115.700 0.046 0.000 2.638 313 S HA 0.347 4.931 4.470 0.190 0.000 0.274 313 S C 0.131 174.760 174.600 0.048 0.000 1.157 313 S CA -0.850 57.385 58.200 0.059 0.000 0.826 313 S CB 0.912 64.114 63.200 0.004 0.000 1.139 313 S HN -0.033 nan 8.310 nan 0.000 0.474 314 L N 1.266 122.522 121.223 0.055 0.000 2.362 314 L HA 0.250 4.704 4.340 0.190 0.000 0.219 314 L C 2.708 179.586 176.870 0.014 0.000 1.134 314 L CA 1.923 56.785 54.840 0.036 0.000 0.807 314 L CB -1.475 40.609 42.059 0.043 0.000 0.927 314 L HN 0.970 nan 8.230 nan 0.000 0.447 315 A N -1.223 121.600 122.820 0.004 0.000 2.121 315 A HA -0.141 4.293 4.320 0.190 0.000 0.218 315 A C 1.776 179.336 177.584 -0.040 0.000 1.154 315 A CA 1.324 53.351 52.037 -0.017 0.000 0.679 315 A CB -0.368 18.620 19.000 -0.020 0.000 0.795 315 A HN 0.378 nan 8.150 nan 0.000 0.458 316 D N -0.736 119.647 120.400 -0.028 0.000 2.347 316 D HA -0.003 4.751 4.640 0.190 0.000 0.213 316 D C 1.639 177.916 176.300 -0.038 0.000 0.985 316 D CA 1.521 55.499 54.000 -0.037 0.000 0.879 316 D CB 0.503 41.288 40.800 -0.024 0.000 0.919 316 D HN 0.531 nan 8.370 nan 0.000 0.526 317 V N -2.614 117.284 119.914 -0.027 0.000 3.485 317 V HA 0.337 4.571 4.120 0.190 0.000 0.280 317 V C 0.529 176.612 176.094 -0.018 0.000 1.495 317 V CA -0.307 61.981 62.300 -0.020 0.000 1.018 317 V CB 0.480 32.301 31.823 -0.004 0.000 0.818 317 V HN -0.158 nan 8.190 nan 0.000 0.436 318 I N 1.526 122.084 120.570 -0.021 0.000 2.377 318 I HA 0.651 4.935 4.170 0.190 0.000 0.293 318 I C 1.707 177.783 176.117 -0.068 0.000 0.987 318 I CA -0.027 61.268 61.300 -0.009 0.000 1.185 318 I CB 1.886 39.904 38.000 0.029 0.000 1.341 318 I HN 0.144 nan 8.210 nan 0.000 0.455 319 A N 6.660 129.436 122.820 -0.073 0.000 1.883 319 A HA -0.064 4.370 4.320 0.190 0.000 0.217 319 A C 0.552 177.753 177.584 -0.637 0.000 1.186 319 A CA 1.609 53.476 52.037 -0.284 0.000 0.624 319 A CB -0.186 18.761 19.000 -0.088 0.000 0.822 319 A HN 0.592 nan 8.150 nan 0.000 0.444 320 F N 0.059 120.019 119.950 0.017 0.000 2.745 320 F HA 0.331 4.971 4.527 0.189 0.000 0.343 320 F C 0.586 176.398 175.800 0.021 0.000 1.196 320 F CA -0.526 57.483 58.000 0.016 0.000 1.021 320 F CB 1.095 40.110 39.000 0.025 0.000 1.297 320 F HN 0.090 nan 8.300 nan 0.000 0.486 321 T N -1.673 112.959 114.554 0.130 0.000 2.748 321 T HA 0.062 4.526 4.350 0.190 0.000 0.304 321 T C 1.188 175.960 174.700 0.120 0.000 1.041 321 T CA -0.516 61.647 62.100 0.106 0.000 1.033 321 T CB 1.534 70.439 68.868 0.063 0.000 0.995 321 T HN 0.437 nan 8.240 nan 0.000 0.536 322 V N 1.452 121.427 119.914 0.101 0.000 2.594 322 V HA -0.139 4.095 4.120 0.190 0.000 0.253 322 V C 2.304 178.445 176.094 0.079 0.000 1.069 322 V CA 2.461 64.817 62.300 0.093 0.000 1.082 322 V CB -1.140 30.745 31.823 0.102 0.000 0.680 322 V HN 1.040 nan 8.190 nan 0.000 0.469 323 D N 1.121 121.564 120.400 0.072 0.000 2.310 323 D HA -0.228 4.526 4.640 0.190 0.000 0.212 323 D C 1.882 178.220 176.300 0.064 0.000 0.965 323 D CA 1.579 55.613 54.000 0.057 0.000 0.879 323 D CB -0.315 40.510 40.800 0.043 0.000 0.921 323 D HN 0.720 nan 8.370 nan 0.000 0.510 324 R N -0.778 119.778 120.500 0.092 0.000 2.531 324 R HA 0.554 5.008 4.340 0.190 0.000 0.316 324 R C 0.855 177.229 176.300 0.123 0.000 0.955 324 R CA -0.172 55.997 56.100 0.114 0.000 1.120 324 R CB 0.174 30.558 30.300 0.140 0.000 1.361 324 R HN 0.031 nan 8.270 nan 0.000 0.534 325 A N 0.000 122.886 122.820 0.110 0.000 2.254 325 A HA 0.000 4.434 4.320 0.190 0.000 0.244 325 A CA 0.000 52.058 52.037 0.034 0.000 0.836 325 A CB 0.000 19.037 19.000 0.061 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486