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 3o3r_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTFVKLRTKA KMPLVGLGTW KSPPGQVKEA VKAAIDAGYR HFDCAYVYQN DATA SEQUENCE ESEVGEAIQE KIKEKAVRRE DLFIVSKLWS TFFEKSLMKE AFQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPQGLQAGKE FLPKDSQGKV LMSKSTFLDA WEGMEELVDQ DATA SEQUENCE GLVKALGVSN FNHFQIERLL NKPGLKHKPV TNQVECHPYL TQEKLIQYCH DATA SEQUENCE SKGIAVIAYS PLGSPDRPYA KPEDPVVLEI PKIKEIAAKH KKTIAQVLIR DATA SEQUENCE FHVQRNVAVI PKSVTLSHIK ENIQVFDFQL SEEDMAAILS LNRNWRACGL DATA SEQUENCE FVTSDEEDFP FHEEY 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.423 174.700 -0.462 0.000 1.109 2 T CA 0.000 61.815 62.100 -0.476 0.000 1.349 2 T CB 0.000 68.708 68.868 -0.267 0.000 0.612 3 T N 0.942 115.178 114.554 -0.530 0.000 3.122 3 T HA 0.515 4.864 4.350 -0.002 0.000 0.250 3 T C 0.198 174.808 174.700 -0.150 0.000 1.067 3 T CA -0.263 61.499 62.100 -0.563 0.000 0.966 3 T CB -0.687 67.737 68.868 -0.739 0.000 1.002 3 T HN 0.560 nan 8.240 nan 0.000 0.542 4 F N -0.959 118.906 119.950 -0.142 0.000 2.664 4 F HA 0.859 5.384 4.527 -0.002 0.000 0.317 4 F C -1.342 174.405 175.800 -0.089 0.000 1.108 4 F CA -2.070 55.864 58.000 -0.111 0.000 0.957 4 F CB 1.498 40.422 39.000 -0.126 0.000 1.365 4 F HN -0.102 nan 8.300 nan 0.000 0.475 5 V N 1.611 121.601 119.914 0.126 0.000 2.680 5 V HA 0.524 4.643 4.120 -0.002 0.000 0.309 5 V C -0.984 175.213 176.094 0.172 0.000 1.052 5 V CA -0.968 61.370 62.300 0.062 0.000 0.908 5 V CB 2.100 33.908 31.823 -0.025 0.000 1.001 5 V HN 0.826 nan 8.190 nan 0.000 0.431 6 K N 6.401 126.894 120.400 0.156 0.000 2.276 6 K HA 0.478 4.797 4.320 -0.002 0.000 0.283 6 K C -0.455 176.175 176.600 0.049 0.000 1.044 6 K CA -0.298 56.058 56.287 0.116 0.000 0.944 6 K CB 1.201 33.769 32.500 0.114 0.000 1.012 6 K HN 0.591 nan 8.250 nan 0.000 0.472 7 L N 2.309 123.562 121.223 0.050 0.000 2.476 7 L HA 0.171 4.510 4.340 -0.002 0.000 0.255 7 L C 2.111 179.008 176.870 0.045 0.000 1.218 7 L CA -0.194 54.679 54.840 0.056 0.000 0.819 7 L CB 0.148 42.262 42.059 0.093 0.000 1.119 7 L HN 0.712 nan 8.230 nan 0.000 0.485 8 R N 0.083 120.610 120.500 0.045 0.000 2.133 8 R HA -0.187 4.152 4.340 -0.002 0.000 0.247 8 R C 1.955 178.279 176.300 0.040 0.000 1.151 8 R CA 2.113 58.236 56.100 0.038 0.000 0.971 8 R CB -0.259 30.068 30.300 0.045 0.000 0.866 8 R HN 0.926 nan 8.270 nan 0.000 0.447 9 T N -1.743 112.842 114.554 0.051 0.000 3.072 9 T HA 0.024 4.373 4.350 -0.002 0.000 0.266 9 T C 0.633 175.351 174.700 0.031 0.000 1.127 9 T CA 0.572 62.699 62.100 0.044 0.000 1.107 9 T CB 0.127 69.024 68.868 0.048 0.000 0.910 9 T HN 0.167 nan 8.240 nan 0.000 0.513 10 K N -0.340 120.079 120.400 0.033 0.000 3.423 10 K HA -0.083 4.236 4.320 -0.002 0.000 0.306 10 K C 0.299 176.905 176.600 0.009 0.000 1.331 10 K CA 0.806 57.106 56.287 0.022 0.000 0.905 10 K CB -2.543 29.964 32.500 0.011 0.000 1.332 10 K HN 0.798 nan 8.250 nan 0.000 0.473 11 A N 1.409 124.247 122.820 0.030 0.000 2.388 11 A HA 0.401 4.720 4.320 -0.002 0.000 0.257 11 A C 0.238 177.832 177.584 0.016 0.000 1.095 11 A CA -0.103 51.957 52.037 0.038 0.000 0.791 11 A CB 0.376 19.442 19.000 0.108 0.000 1.029 11 A HN 0.183 nan 8.150 nan 0.000 0.489 12 K N 1.509 121.869 120.400 -0.066 0.000 2.258 12 K HA 0.390 4.708 4.320 -0.002 0.000 0.284 12 K C -0.446 176.033 176.600 -0.202 0.000 1.051 12 K CA 0.116 56.303 56.287 -0.168 0.000 0.923 12 K CB 1.310 33.471 32.500 -0.565 0.000 1.046 12 K HN 0.784 nan 8.250 nan 0.000 0.474 13 M N 5.081 124.517 119.600 -0.274 0.000 2.167 13 M HA 0.351 4.829 4.480 -0.002 0.000 0.333 13 M C -2.565 173.547 176.300 -0.313 0.000 1.030 13 M CA -2.106 52.722 55.300 -0.787 0.000 0.963 13 M CB 1.515 33.582 32.600 -0.888 0.000 1.589 13 M HN 0.211 nan 8.290 nan 0.000 0.431 14 P HA 0.054 nan 4.420 nan 0.000 0.268 14 P C 0.192 177.566 177.300 0.123 0.000 1.204 14 P CA 0.049 63.169 63.100 0.032 0.000 0.768 14 P CB 0.604 32.350 31.700 0.076 0.000 0.842 15 L N 2.112 123.408 121.223 0.122 0.000 2.275 15 L HA -0.025 4.314 4.340 -0.002 0.000 0.215 15 L C 0.674 177.608 176.870 0.107 0.000 1.119 15 L CA 1.012 55.929 54.840 0.129 0.000 0.790 15 L CB 0.023 42.182 42.059 0.166 0.000 0.919 15 L HN 0.172 nan 8.230 nan 0.000 0.443 16 V N -0.429 119.548 119.914 0.105 0.000 2.487 16 V HA 0.702 4.820 4.120 -0.002 0.000 0.298 16 V C 0.222 176.262 176.094 -0.089 0.000 1.028 16 V CA -0.549 61.742 62.300 -0.014 0.000 0.860 16 V CB 1.440 33.235 31.823 -0.047 0.000 0.991 16 V HN 0.131 nan 8.190 nan 0.000 0.427 17 G N 3.101 111.800 108.800 -0.169 0.000 2.619 17 G HA2 0.638 4.597 3.960 -0.002 0.000 0.296 17 G HA3 0.638 4.597 3.960 -0.002 0.000 0.296 17 G C -1.793 173.097 174.900 -0.017 0.000 1.334 17 G CA -0.838 44.122 45.100 -0.233 0.000 0.934 17 G HN 0.603 nan 8.290 nan 0.000 0.476 18 L N 1.966 123.127 121.223 -0.104 0.000 2.260 18 L HA 0.668 5.006 4.340 -0.002 0.000 0.289 18 L C 0.902 177.803 176.870 0.052 0.000 1.057 18 L CA -0.211 54.577 54.840 -0.086 0.000 0.811 18 L CB 0.591 42.453 42.059 -0.329 0.000 1.184 18 L HN 0.621 nan 8.230 nan 0.000 0.429 19 G N 2.282 111.129 108.800 0.078 0.000 2.527 19 G HA2 0.397 4.355 3.960 -0.002 0.000 0.248 19 G HA3 0.397 4.355 3.960 -0.002 0.000 0.248 19 G C 0.455 175.429 174.900 0.123 0.000 1.231 19 G CA 0.302 45.481 45.100 0.131 0.000 0.838 19 G HN 0.807 nan 8.290 nan 0.000 0.570 20 T N -2.725 111.919 114.554 0.150 0.000 3.144 20 T HA 0.059 4.408 4.350 -0.002 0.000 0.290 20 T C 0.088 174.758 174.700 -0.050 0.000 0.966 20 T CA -0.549 61.623 62.100 0.121 0.000 0.907 20 T CB -0.120 68.897 68.868 0.248 0.000 1.152 20 T HN 0.463 nan 8.240 nan 0.000 0.532 21 W N 3.712 124.643 121.300 -0.615 0.000 2.308 21 W HA 0.452 5.111 4.660 -0.002 0.000 0.324 21 W C 0.529 176.831 176.519 -0.362 0.000 1.387 21 W CA -0.331 56.428 57.345 -0.977 0.000 1.250 21 W CB 0.061 28.806 29.460 -1.191 0.000 1.257 21 W HN 0.401 nan 8.180 nan 0.000 0.554 22 K N 2.207 122.293 120.400 -0.522 0.000 3.512 22 K HA -0.181 4.138 4.320 -0.002 0.000 0.309 22 K C 0.092 176.546 176.600 -0.243 0.000 1.350 22 K CA 0.999 56.978 56.287 -0.513 0.000 0.960 22 K CB -1.803 30.227 32.500 -0.784 0.000 1.290 22 K HN 0.367 nan 8.250 nan 0.000 0.454 23 S N 2.298 117.916 115.700 -0.137 0.000 2.422 23 S HA 0.230 4.698 4.470 -0.002 0.000 0.283 23 S C -2.213 172.371 174.600 -0.028 0.000 1.163 23 S CA -0.970 57.194 58.200 -0.060 0.000 1.054 23 S CB 0.646 63.839 63.200 -0.011 0.000 0.967 23 S HN -0.003 nan 8.310 nan 0.000 0.499 24 P HA 0.144 nan 4.420 nan 0.000 0.268 24 P C -1.978 175.323 177.300 0.001 0.000 1.205 24 P CA -1.267 61.823 63.100 -0.016 0.000 0.771 24 P CB 0.051 31.737 31.700 -0.023 0.000 0.858 25 P HA -0.162 nan 4.420 nan 0.000 0.218 25 P C 1.470 178.771 177.300 0.002 0.000 1.146 25 P CA 1.777 64.885 63.100 0.014 0.000 0.813 25 P CB -0.328 31.382 31.700 0.016 0.000 0.778 26 G N -1.011 107.787 108.800 -0.002 0.000 2.598 26 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.215 26 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.215 26 G C 1.337 176.231 174.900 -0.009 0.000 1.131 26 G CA 0.434 45.530 45.100 -0.007 0.000 0.785 26 G HN 0.342 nan 8.290 nan 0.000 0.539 27 Q N -1.298 118.497 119.800 -0.008 0.000 2.288 27 Q HA 0.237 4.576 4.340 -0.002 0.000 0.256 27 Q C 2.170 178.165 176.000 -0.007 0.000 0.835 27 Q CA -0.172 55.625 55.803 -0.010 0.000 0.958 27 Q CB 0.678 29.407 28.738 -0.014 0.000 1.125 27 Q HN 0.247 nan 8.270 nan 0.000 0.513 28 V N 1.367 121.280 119.914 -0.001 0.000 2.667 28 V HA -0.208 3.911 4.120 -0.002 0.000 0.252 28 V C 2.147 178.239 176.094 -0.003 0.000 1.065 28 V CA 1.794 64.098 62.300 0.007 0.000 1.083 28 V CB -0.070 31.768 31.823 0.025 0.000 0.692 28 V HN 0.215 nan 8.190 nan 0.000 0.468 29 K N -0.200 120.193 120.400 -0.013 0.000 2.002 29 K HA -0.246 4.072 4.320 -0.002 0.000 0.209 29 K C 2.164 178.749 176.600 -0.024 0.000 1.048 29 K CA 1.955 58.226 56.287 -0.027 0.000 0.930 29 K CB -0.165 32.319 32.500 -0.027 0.000 0.714 29 K HN 0.433 nan 8.250 nan 0.000 0.438 30 E N 0.671 120.862 120.200 -0.015 0.000 2.085 30 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 30 E C 1.626 178.223 176.600 -0.004 0.000 0.994 30 E CA 1.658 58.052 56.400 -0.010 0.000 0.801 30 E CB -0.352 29.343 29.700 -0.008 0.000 0.743 30 E HN 0.382 nan 8.360 nan 0.000 0.453 31 A N 0.054 122.872 122.820 -0.004 0.000 1.892 31 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 31 A C 2.540 180.131 177.584 0.011 0.000 1.188 31 A CA 1.967 54.003 52.037 -0.002 0.000 0.631 31 A CB -0.910 18.090 19.000 -0.001 0.000 0.822 31 A HN 0.204 nan 8.150 nan 0.000 0.447 32 V N 0.049 119.973 119.914 0.017 0.000 2.343 32 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 32 V C 2.438 178.533 176.094 0.001 0.000 1.051 32 V CA 2.319 64.627 62.300 0.014 0.000 1.036 32 V CB -0.666 31.083 31.823 -0.123 0.000 0.654 32 V HN 0.538 nan 8.190 nan 0.000 0.451 33 K N 0.213 120.606 120.400 -0.012 0.000 2.097 33 K HA -0.063 4.256 4.320 -0.002 0.000 0.205 33 K C 2.311 178.942 176.600 0.051 0.000 1.050 33 K CA 1.382 57.672 56.287 0.006 0.000 0.938 33 K CB -0.346 32.151 32.500 -0.005 0.000 0.718 33 K HN 0.472 nan 8.250 nan 0.000 0.442 34 A N 1.608 124.456 122.820 0.047 0.000 1.898 34 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 34 A C 2.378 180.026 177.584 0.107 0.000 1.181 34 A CA 1.620 53.695 52.037 0.063 0.000 0.620 34 A CB -0.577 18.447 19.000 0.039 0.000 0.819 34 A HN 0.305 nan 8.150 nan 0.000 0.442 35 A N 0.384 123.254 122.820 0.083 0.000 1.865 35 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 35 A C 2.117 179.932 177.584 0.384 0.000 1.191 35 A CA 1.667 53.762 52.037 0.098 0.000 0.623 35 A CB -0.759 18.174 19.000 -0.111 0.000 0.826 35 A HN 0.496 nan 8.150 nan 0.000 0.444 36 I N -0.119 120.677 120.570 0.377 0.000 2.145 36 I HA -0.313 3.856 4.170 -0.002 0.000 0.244 36 I C 1.934 178.193 176.117 0.237 0.000 1.075 36 I CA 1.893 63.396 61.300 0.338 0.000 1.332 36 I CB -0.598 37.517 38.000 0.190 0.000 1.033 36 I HN 0.287 nan 8.210 nan 0.000 0.410 37 D N 0.864 121.370 120.400 0.176 0.000 2.178 37 D HA -0.098 4.541 4.640 -0.002 0.000 0.201 37 D C 1.982 178.377 176.300 0.159 0.000 0.980 37 D CA 1.346 55.428 54.000 0.138 0.000 0.842 37 D CB -0.083 40.777 40.800 0.099 0.000 0.948 37 D HN 0.359 nan 8.370 nan 0.000 0.472 38 A N -0.645 122.307 122.820 0.220 0.000 2.238 38 A HA 0.424 4.743 4.320 -0.002 0.000 0.208 38 A C 1.702 179.417 177.584 0.218 0.000 1.177 38 A CA 1.077 53.253 52.037 0.231 0.000 0.804 38 A CB -0.121 19.070 19.000 0.320 0.000 0.823 38 A HN 0.256 nan 8.150 nan 0.000 0.482 39 G N -2.470 106.468 108.800 0.230 0.000 2.179 39 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.220 39 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.220 39 G C -0.083 174.909 174.900 0.154 0.000 0.990 39 G CA -0.079 45.109 45.100 0.148 0.000 0.646 39 G HN 0.341 nan 8.290 nan 0.000 0.517 40 Y N 0.954 121.322 120.300 0.112 0.000 2.526 40 Y HA 0.463 5.012 4.550 -0.002 0.000 0.330 40 Y C 1.793 177.762 175.900 0.115 0.000 1.156 40 Y CA -0.019 58.094 58.100 0.022 0.000 1.419 40 Y CB 0.653 39.011 38.460 -0.169 0.000 1.250 40 Y HN 0.015 nan 8.280 nan 0.000 0.540 41 R N 0.744 121.365 120.500 0.202 0.000 2.344 41 R HA 0.053 4.392 4.340 -0.002 0.000 0.209 41 R C -0.320 176.183 176.300 0.339 0.000 0.886 41 R CA 0.095 56.377 56.100 0.304 0.000 1.040 41 R CB -0.001 30.425 30.300 0.209 0.000 1.114 41 R HN 0.748 nan 8.270 nan 0.000 0.547 42 H N -0.476 118.572 119.070 -0.037 0.000 2.481 42 H HA 0.423 4.978 4.556 -0.002 0.000 0.333 42 H C -1.275 173.901 175.328 -0.253 0.000 1.066 42 H CA -0.521 55.587 56.048 0.100 0.000 1.209 42 H CB 0.660 30.473 29.762 0.085 0.000 1.445 42 H HN -0.226 nan 8.280 nan 0.000 0.488 43 F N 3.092 123.384 119.950 0.569 0.000 2.539 43 F HA 0.155 4.680 4.527 -0.002 0.000 0.318 43 F C -0.504 175.518 175.800 0.369 0.000 1.135 43 F CA -0.870 57.343 58.000 0.354 0.000 0.915 43 F CB 1.961 41.086 39.000 0.208 0.000 1.176 43 F HN 0.580 nan 8.300 nan 0.000 0.440 44 D N 2.864 123.519 120.400 0.425 0.000 2.344 44 D HA 0.650 5.288 4.640 -0.002 0.000 0.239 44 D C -1.220 175.302 176.300 0.369 0.000 1.064 44 D CA 0.018 54.242 54.000 0.373 0.000 0.829 44 D CB 0.884 41.872 40.800 0.313 0.000 1.129 44 D HN 0.515 nan 8.370 nan 0.000 0.506 45 C N 2.710 122.185 119.300 0.292 0.000 2.913 45 C HA 1.053 5.512 4.460 -0.002 0.000 0.322 45 C C -0.408 174.563 174.990 -0.031 0.000 1.292 45 C CA -0.662 58.500 59.018 0.240 0.000 1.649 45 C CB 0.974 28.810 27.740 0.161 0.000 2.139 45 C HN 0.798 nan 8.230 nan 0.000 0.475 46 A N -0.681 121.948 122.820 -0.318 0.000 2.566 46 A HA 0.594 4.913 4.320 -0.002 0.000 0.297 46 A C -0.239 177.176 177.584 -0.282 0.000 1.059 46 A CA -0.468 51.250 52.037 -0.533 0.000 0.691 46 A CB 0.213 18.433 19.000 -1.300 0.000 1.282 46 A HN 1.017 nan 8.150 nan 0.000 0.401 47 Y N 2.083 122.270 120.300 -0.187 0.000 2.096 47 Y HA -0.266 4.282 4.550 -0.002 0.000 0.278 47 Y C 1.781 177.573 175.900 -0.180 0.000 1.192 47 Y CA 3.134 61.165 58.100 -0.116 0.000 1.143 47 Y CB 0.066 38.497 38.460 -0.050 0.000 0.963 47 Y HN 0.354 nan 8.280 nan 0.000 0.505 48 V N -0.126 119.720 119.914 -0.113 0.000 3.380 48 V HA -0.249 3.870 4.120 -0.002 0.000 0.268 48 V C 1.377 177.505 176.094 0.056 0.000 1.168 48 V CA 1.353 63.424 62.300 -0.382 0.000 1.156 48 V CB -1.036 30.163 31.823 -1.040 0.000 0.785 48 V HN 0.549 nan 8.190 nan 0.000 0.487 49 Y N -0.437 119.902 120.300 0.065 0.000 2.516 49 Y HA -0.032 4.517 4.550 -0.001 0.000 0.291 49 Y C 1.507 177.491 175.900 0.140 0.000 1.131 49 Y CA -0.245 57.967 58.100 0.187 0.000 1.281 49 Y CB 0.012 38.603 38.460 0.218 0.000 1.013 49 Y HN 0.273 nan 8.280 nan 0.000 0.554 50 Q N 0.823 120.747 119.800 0.206 0.000 2.487 50 Q HA -0.248 4.091 4.340 -0.002 0.000 0.279 50 Q C -0.094 175.957 176.000 0.085 0.000 1.228 50 Q CA 0.703 56.570 55.803 0.106 0.000 0.873 50 Q CB -1.720 27.110 28.738 0.153 0.000 1.260 50 Q HN 0.709 nan 8.270 nan 0.000 0.471 51 N N -2.045 116.715 118.700 0.099 0.000 2.113 51 N HA 0.049 4.788 4.740 -0.002 0.000 0.223 51 N C 0.802 176.334 175.510 0.037 0.000 1.310 51 N CA 0.187 53.281 53.050 0.074 0.000 0.896 51 N CB 0.128 38.678 38.487 0.105 0.000 1.097 51 N HN 0.203 nan 8.380 nan 0.000 0.507 52 E N 0.617 120.828 120.200 0.018 0.000 2.187 52 E HA -0.203 4.146 4.350 -0.002 0.000 0.199 52 E C 1.087 177.662 176.600 -0.041 0.000 1.004 52 E CA 1.320 57.713 56.400 -0.011 0.000 0.813 52 E CB -0.020 29.648 29.700 -0.052 0.000 0.736 52 E HN 0.363 nan 8.360 nan 0.000 0.468 53 S N 0.214 115.885 115.700 -0.048 0.000 2.368 53 S HA -0.175 4.294 4.470 -0.002 0.000 0.225 53 S C 1.681 176.254 174.600 -0.046 0.000 1.030 53 S CA 1.295 59.462 58.200 -0.055 0.000 0.999 53 S CB 0.009 63.177 63.200 -0.052 0.000 0.844 53 S HN 0.177 nan 8.310 nan 0.000 0.459 54 E N 0.538 120.721 120.200 -0.029 0.000 2.106 54 E HA -0.041 4.308 4.350 -0.002 0.000 0.192 54 E C 2.059 178.636 176.600 -0.038 0.000 0.984 54 E CA 0.931 57.315 56.400 -0.027 0.000 0.806 54 E CB -0.351 29.343 29.700 -0.011 0.000 0.750 54 E HN 0.322 nan 8.360 nan 0.000 0.458 55 V N 0.480 120.376 119.914 -0.031 0.000 2.343 55 V HA -0.198 3.921 4.120 -0.002 0.000 0.247 55 V C 2.234 178.266 176.094 -0.104 0.000 1.051 55 V CA 1.985 64.251 62.300 -0.057 0.000 1.036 55 V CB -1.090 30.726 31.823 -0.012 0.000 0.654 55 V HN 0.431 nan 8.190 nan 0.000 0.451 56 G N -0.547 108.200 108.800 -0.088 0.000 2.418 56 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 56 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 56 G C 1.454 176.295 174.900 -0.098 0.000 1.158 56 G CA 0.800 45.838 45.100 -0.104 0.000 0.771 56 G HN 0.567 nan 8.290 nan 0.000 0.545 57 E N 0.571 120.724 120.200 -0.078 0.000 2.085 57 E HA -0.092 4.256 4.350 -0.002 0.000 0.194 57 E C 2.941 179.495 176.600 -0.077 0.000 0.994 57 E CA 0.793 57.152 56.400 -0.068 0.000 0.801 57 E CB -0.192 29.477 29.700 -0.052 0.000 0.743 57 E HN 0.417 nan 8.360 nan 0.000 0.453 58 A N 1.364 124.129 122.820 -0.092 0.000 1.858 58 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 58 A C 2.207 179.713 177.584 -0.130 0.000 1.190 58 A CA 1.220 53.195 52.037 -0.104 0.000 0.617 58 A CB -0.674 18.254 19.000 -0.121 0.000 0.827 58 A HN 0.135 nan 8.150 nan 0.000 0.443 59 I N -0.644 119.819 120.570 -0.179 0.000 2.163 59 I HA -0.341 3.828 4.170 -0.002 0.000 0.243 59 I C 2.846 178.894 176.117 -0.115 0.000 1.085 59 I CA 2.015 63.205 61.300 -0.184 0.000 1.347 59 I CB -0.388 37.481 38.000 -0.220 0.000 1.044 59 I HN 0.554 nan 8.210 nan 0.000 0.408 60 Q N 1.054 120.794 119.800 -0.100 0.000 2.084 60 Q HA -0.244 4.094 4.340 -0.002 0.000 0.202 60 Q C 2.051 178.018 176.000 -0.055 0.000 0.978 60 Q CA 1.741 57.499 55.803 -0.074 0.000 0.844 60 Q CB 0.038 28.735 28.738 -0.068 0.000 0.898 60 Q HN 0.500 nan 8.270 nan 0.000 0.426 61 E N 0.011 120.179 120.200 -0.054 0.000 2.051 61 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 61 E C 2.081 178.662 176.600 -0.031 0.000 0.991 61 E CA 1.032 57.409 56.400 -0.038 0.000 0.799 61 E CB 0.080 29.758 29.700 -0.036 0.000 0.748 61 E HN 0.202 nan 8.360 nan 0.000 0.449 62 K N 0.561 120.938 120.400 -0.039 0.000 2.103 62 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 62 K C 2.110 178.701 176.600 -0.016 0.000 1.048 62 K CA 0.934 57.207 56.287 -0.023 0.000 0.930 62 K CB -0.201 32.283 32.500 -0.026 0.000 0.716 62 K HN 0.262 nan 8.250 nan 0.000 0.444 63 I N 0.993 121.547 120.570 -0.028 0.000 2.353 63 I HA -0.221 3.948 4.170 -0.002 0.000 0.248 63 I C 2.567 178.677 176.117 -0.012 0.000 1.119 63 I CA 0.937 62.226 61.300 -0.018 0.000 1.417 63 I CB -0.177 37.805 38.000 -0.030 0.000 1.078 63 I HN 0.153 nan 8.210 nan 0.000 0.421 64 K N 1.369 121.758 120.400 -0.017 0.000 2.217 64 K HA -0.199 4.120 4.320 -0.002 0.000 0.202 64 K C 1.927 178.522 176.600 -0.007 0.000 1.051 64 K CA 1.393 57.672 56.287 -0.013 0.000 0.952 64 K CB 0.022 32.512 32.500 -0.017 0.000 0.736 64 K HN 0.248 nan 8.250 nan 0.000 0.453 65 E N 0.159 120.356 120.200 -0.006 0.000 2.435 65 E HA -0.063 4.286 4.350 -0.002 0.000 0.195 65 E C -0.292 176.311 176.600 0.005 0.000 1.029 65 E CA 0.196 56.596 56.400 -0.000 0.000 0.865 65 E CB 0.399 30.099 29.700 -0.000 0.000 0.833 65 E HN 0.129 nan 8.360 nan 0.000 0.510 66 K N -2.452 117.951 120.400 0.005 0.000 3.391 66 K HA -0.239 4.080 4.320 -0.002 0.000 0.307 66 K C 0.776 177.386 176.600 0.018 0.000 1.304 66 K CA 0.799 57.093 56.287 0.011 0.000 0.904 66 K CB -2.329 30.177 32.500 0.010 0.000 1.293 66 K HN 0.257 nan 8.250 nan 0.000 0.470 67 A N 0.435 123.267 122.820 0.019 0.000 1.933 67 A HA 0.041 4.360 4.320 -0.002 0.000 0.218 67 A C 1.173 178.782 177.584 0.041 0.000 1.175 67 A CA 1.888 53.943 52.037 0.031 0.000 0.628 67 A CB 0.257 19.276 19.000 0.032 0.000 0.814 67 A HN 0.331 nan 8.150 nan 0.000 0.444 68 V N -1.238 118.699 119.914 0.038 0.000 3.147 68 V HA 0.544 4.663 4.120 -0.002 0.000 0.306 68 V C -1.286 174.829 176.094 0.036 0.000 1.209 68 V CA -1.224 61.105 62.300 0.049 0.000 1.023 68 V CB 2.098 33.965 31.823 0.074 0.000 1.059 68 V HN 0.510 nan 8.190 nan 0.000 0.435 69 R N 2.226 122.751 120.500 0.042 0.000 2.486 69 R HA 0.479 4.818 4.340 -0.002 0.000 0.286 69 R C 0.849 177.176 176.300 0.045 0.000 0.999 69 R CA -0.752 55.370 56.100 0.037 0.000 0.993 69 R CB 1.036 31.358 30.300 0.037 0.000 1.084 69 R HN 0.718 nan 8.270 nan 0.000 0.487 70 R N 2.396 122.917 120.500 0.036 0.000 2.103 70 R HA -0.217 4.121 4.340 -0.002 0.000 0.242 70 R C 1.571 177.922 176.300 0.086 0.000 1.142 70 R CA 2.388 58.507 56.100 0.031 0.000 0.960 70 R CB -0.314 30.004 30.300 0.030 0.000 0.858 70 R HN 0.835 nan 8.270 nan 0.000 0.439 71 E N -0.730 119.535 120.200 0.107 0.000 2.333 71 E HA -0.176 4.173 4.350 -0.002 0.000 0.198 71 E C 0.304 176.963 176.600 0.098 0.000 1.007 71 E CA 1.402 57.874 56.400 0.120 0.000 0.845 71 E CB -0.171 29.575 29.700 0.077 0.000 0.766 71 E HN 0.395 nan 8.360 nan 0.000 0.507 72 D N 0.710 121.162 120.400 0.087 0.000 2.340 72 D HA 0.152 4.791 4.640 -0.002 0.000 0.220 72 D C 0.409 176.796 176.300 0.145 0.000 1.039 72 D CA 0.227 54.281 54.000 0.089 0.000 0.866 72 D CB 0.411 41.255 40.800 0.072 0.000 0.913 72 D HN 0.227 nan 8.370 nan 0.000 0.523 73 L N 0.124 121.444 121.223 0.162 0.000 2.344 73 L HA 0.396 4.735 4.340 -0.002 0.000 0.272 73 L C -0.612 176.419 176.870 0.268 0.000 1.035 73 L CA -0.913 54.066 54.840 0.232 0.000 0.807 73 L CB 1.626 43.783 42.059 0.163 0.000 1.237 73 L HN -0.193 nan 8.230 nan 0.000 0.442 74 F N 3.968 124.010 119.950 0.153 0.000 2.513 74 F HA 0.486 5.011 4.527 -0.002 0.000 0.358 74 F C -0.747 175.116 175.800 0.105 0.000 1.118 74 F CA -0.662 57.370 58.000 0.053 0.000 1.037 74 F CB 0.659 39.612 39.000 -0.078 0.000 1.276 74 F HN 0.073 nan 8.300 nan 0.000 0.446 75 I N 7.064 127.538 120.570 -0.159 0.000 2.354 75 I HA 0.410 4.578 4.170 -0.002 0.000 0.292 75 I C -0.509 175.536 176.117 -0.120 0.000 0.989 75 I CA -0.900 60.393 61.300 -0.012 0.000 1.188 75 I CB 1.243 39.211 38.000 -0.053 0.000 1.342 75 I HN 0.179 nan 8.210 nan 0.000 0.457 76 V N 5.245 125.200 119.914 0.069 0.000 2.555 76 V HA 0.631 4.750 4.120 -0.002 0.000 0.302 76 V C 0.141 176.322 176.094 0.145 0.000 1.038 76 V CA -0.345 62.004 62.300 0.083 0.000 0.887 76 V CB 1.975 33.929 31.823 0.219 0.000 0.991 76 V HN 0.897 nan 8.190 nan 0.000 0.434 77 S N 3.225 119.037 115.700 0.186 0.000 2.806 77 S HA 0.790 5.259 4.470 -0.002 0.000 0.306 77 S C -1.452 173.261 174.600 0.189 0.000 1.167 77 S CA -0.805 57.516 58.200 0.200 0.000 0.847 77 S CB 1.984 65.326 63.200 0.237 0.000 1.216 77 S HN 0.726 nan 8.310 nan 0.000 0.532 78 K N 1.025 121.479 120.400 0.091 0.000 2.525 78 K HA 0.433 4.752 4.320 -0.002 0.000 0.254 78 K C -1.841 174.748 176.600 -0.019 0.000 0.934 78 K CA -0.733 55.468 56.287 -0.144 0.000 0.802 78 K CB 1.956 34.295 32.500 -0.269 0.000 1.295 78 K HN 0.399 nan 8.250 nan 0.000 0.433 79 L N 3.280 124.385 121.223 -0.196 0.000 2.281 79 L HA 0.312 4.651 4.340 -0.002 0.000 0.285 79 L C -0.438 176.650 176.870 0.363 0.000 1.074 79 L CA -0.093 54.808 54.840 0.101 0.000 0.817 79 L CB 0.360 42.437 42.059 0.029 0.000 1.168 79 L HN 0.659 nan 8.230 nan 0.000 0.434 80 W N 4.622 126.052 121.300 0.216 0.000 2.184 80 W HA 0.097 4.756 4.660 -0.002 0.000 0.338 80 W C 0.760 177.302 176.519 0.039 0.000 1.257 80 W CA -0.307 57.120 57.345 0.137 0.000 1.243 80 W CB 1.418 30.873 29.460 -0.008 0.000 1.122 80 W HN 0.740 nan 8.180 nan 0.000 0.585 81 S N 1.404 116.160 115.700 -1.575 0.000 2.382 81 S HA -0.231 4.238 4.470 -0.002 0.000 0.228 81 S C 1.796 175.646 174.600 -1.249 0.000 1.027 81 S CA 2.258 59.487 58.200 -1.619 0.000 0.991 81 S CB -0.586 61.734 63.200 -1.466 0.000 0.823 81 S HN 0.705 nan 8.310 nan 0.000 0.469 82 T N -0.497 113.496 114.554 -0.936 0.000 3.139 82 T HA 0.010 4.359 4.350 -0.002 0.000 0.267 82 T C 0.640 174.880 174.700 -0.767 0.000 1.164 82 T CA 0.702 62.374 62.100 -0.714 0.000 1.075 82 T CB -0.664 67.874 68.868 -0.549 0.000 0.904 82 T HN 0.418 nan 8.240 nan 0.000 0.540 83 F N -0.210 119.655 119.950 -0.142 0.000 2.791 83 F HA 0.471 4.997 4.527 -0.002 0.000 0.308 83 F C 0.826 176.751 175.800 0.207 0.000 1.138 83 F CA -1.329 56.694 58.000 0.038 0.000 1.294 83 F CB 0.038 39.062 39.000 0.040 0.000 0.975 83 F HN -0.016 nan 8.300 nan 0.000 0.512 84 F N 0.386 120.396 119.950 0.099 0.000 2.325 84 F HA -0.037 4.488 4.527 -0.002 0.000 0.299 84 F C 1.781 177.639 175.800 0.097 0.000 1.090 84 F CA 0.499 58.557 58.000 0.098 0.000 1.392 84 F CB -0.478 38.555 39.000 0.055 0.000 1.053 84 F HN -0.004 nan 8.300 nan 0.000 0.521 85 E N 1.743 122.103 120.200 0.266 0.000 2.392 85 E HA -0.075 4.273 4.350 -0.002 0.000 0.264 85 E C 1.216 177.917 176.600 0.169 0.000 1.024 85 E CA 0.016 56.521 56.400 0.174 0.000 0.903 85 E CB 1.020 30.795 29.700 0.124 0.000 0.963 85 E HN 0.191 nan 8.360 nan 0.000 0.432 86 K N 2.173 122.648 120.400 0.125 0.000 2.103 86 K HA -0.182 4.136 4.320 -0.002 0.000 0.207 86 K C 1.896 178.564 176.600 0.114 0.000 1.048 86 K CA 1.788 58.140 56.287 0.108 0.000 0.930 86 K CB -0.059 32.484 32.500 0.072 0.000 0.716 86 K HN 0.525 nan 8.250 nan 0.000 0.444 87 S N -0.097 115.669 115.700 0.110 0.000 2.428 87 S HA -0.069 4.400 4.470 -0.002 0.000 0.230 87 S C 1.742 176.425 174.600 0.138 0.000 1.014 87 S CA 0.564 58.827 58.200 0.106 0.000 0.957 87 S CB -0.100 63.152 63.200 0.087 0.000 0.784 87 S HN 0.134 nan 8.310 nan 0.000 0.499 88 L N 1.100 122.432 121.223 0.182 0.000 2.270 88 L HA 0.290 4.628 4.340 -0.002 0.000 0.210 88 L C 2.607 179.633 176.870 0.261 0.000 1.104 88 L CA 1.170 56.166 54.840 0.260 0.000 0.804 88 L CB -0.985 41.282 42.059 0.346 0.000 0.937 88 L HN 0.403 nan 8.230 nan 0.000 0.450 89 M N -0.221 119.526 119.600 0.245 0.000 2.099 89 M HA -0.202 4.277 4.480 -0.002 0.000 0.262 89 M C 2.081 178.501 176.300 0.200 0.000 1.067 89 M CA 1.683 57.132 55.300 0.249 0.000 1.124 89 M CB -0.204 32.533 32.600 0.228 0.000 1.353 89 M HN 0.154 nan 8.290 nan 0.000 0.410 90 K N 0.240 120.736 120.400 0.159 0.000 2.063 90 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 90 K C 1.847 178.536 176.600 0.148 0.000 1.048 90 K CA 1.945 58.322 56.287 0.151 0.000 0.928 90 K CB -0.207 32.356 32.500 0.105 0.000 0.713 90 K HN 0.521 nan 8.250 nan 0.000 0.442 91 E N 0.425 120.692 120.200 0.111 0.000 2.047 91 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 91 E C 2.144 178.762 176.600 0.031 0.000 0.987 91 E CA 0.996 57.441 56.400 0.075 0.000 0.799 91 E CB -0.118 29.636 29.700 0.090 0.000 0.752 91 E HN 0.346 nan 8.360 nan 0.000 0.449 92 A N 1.034 123.813 122.820 -0.068 0.000 1.933 92 A HA -0.187 4.131 4.320 -0.002 0.000 0.218 92 A C 1.966 179.587 177.584 0.061 0.000 1.175 92 A CA 1.107 52.999 52.037 -0.241 0.000 0.628 92 A CB -0.637 17.860 19.000 -0.838 0.000 0.814 92 A HN 0.333 nan 8.150 nan 0.000 0.444 93 F N 0.579 120.529 119.950 -0.001 0.000 2.163 93 F HA -0.119 4.406 4.527 -0.002 0.000 0.297 93 F C 2.366 178.122 175.800 -0.073 0.000 1.094 93 F CA 2.004 59.974 58.000 -0.050 0.000 1.290 93 F CB -0.526 38.381 39.000 -0.154 0.000 1.017 93 F HN 0.295 nan 8.300 nan 0.000 0.483 94 Q N 0.130 119.843 119.800 -0.146 0.000 2.050 94 Q HA -0.256 4.083 4.340 -0.002 0.000 0.202 94 Q C 2.191 178.053 176.000 -0.229 0.000 0.980 94 Q CA 1.991 57.666 55.803 -0.213 0.000 0.840 94 Q CB -0.292 28.424 28.738 -0.036 0.000 0.898 94 Q HN 0.175 nan 8.270 nan 0.000 0.424 95 K N 0.274 120.605 120.400 -0.116 0.000 2.044 95 K HA -0.146 4.173 4.320 -0.002 0.000 0.210 95 K C 1.979 178.475 176.600 -0.173 0.000 1.049 95 K CA 2.062 58.290 56.287 -0.098 0.000 0.927 95 K CB -0.771 31.733 32.500 0.006 0.000 0.713 95 K HN 0.088 nan 8.250 nan 0.000 0.443 96 T N 1.039 115.490 114.554 -0.171 0.000 2.684 96 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 96 T C 1.614 176.129 174.700 -0.309 0.000 1.036 96 T CA 1.464 63.450 62.100 -0.192 0.000 1.148 96 T CB -0.309 68.516 68.868 -0.073 0.000 0.863 96 T HN 0.172 nan 8.240 nan 0.000 0.436 97 L N 1.458 122.357 121.223 -0.540 0.000 2.056 97 L HA -0.041 4.298 4.340 -0.002 0.000 0.207 97 L C 2.668 179.362 176.870 -0.293 0.000 1.078 97 L CA 2.094 56.627 54.840 -0.511 0.000 0.749 97 L CB -0.798 40.803 42.059 -0.764 0.000 0.901 97 L HN 0.346 nan 8.230 nan 0.000 0.433 98 S N -1.713 113.836 115.700 -0.252 0.000 2.387 98 S HA -0.153 4.316 4.470 -0.002 0.000 0.226 98 S C 1.731 176.248 174.600 -0.138 0.000 1.026 98 S CA 0.972 59.074 58.200 -0.163 0.000 0.972 98 S CB -0.661 62.463 63.200 -0.127 0.000 0.814 98 S HN 0.467 nan 8.310 nan 0.000 0.477 99 D N 2.175 122.487 120.400 -0.146 0.000 2.092 99 D HA -0.031 4.608 4.640 -0.002 0.000 0.193 99 D C 1.940 178.171 176.300 -0.115 0.000 0.994 99 D CA 1.197 55.123 54.000 -0.122 0.000 0.828 99 D CB -0.572 40.150 40.800 -0.130 0.000 0.963 99 D HN 0.392 nan 8.370 nan 0.000 0.450 100 L N -0.021 121.122 121.223 -0.133 0.000 2.353 100 L HA -0.101 4.237 4.340 -0.002 0.000 0.220 100 L C 0.421 177.212 176.870 -0.130 0.000 1.133 100 L CA 0.555 55.319 54.840 -0.127 0.000 0.798 100 L CB -0.459 41.518 42.059 -0.137 0.000 0.922 100 L HN 0.045 nan 8.230 nan 0.000 0.445 101 K N 0.350 120.672 120.400 -0.131 0.000 3.257 101 K HA -0.173 4.145 4.320 -0.002 0.000 0.270 101 K C -0.653 175.873 176.600 -0.124 0.000 0.984 101 K CA 0.373 56.591 56.287 -0.114 0.000 0.739 101 K CB -1.669 30.776 32.500 -0.092 0.000 1.351 101 K HN 0.247 nan 8.250 nan 0.000 0.463 102 L N -0.545 120.587 121.223 -0.151 0.000 2.286 102 L HA 0.342 4.680 4.340 -0.002 0.000 0.265 102 L C 1.054 177.846 176.870 -0.131 0.000 1.012 102 L CA -0.954 53.780 54.840 -0.177 0.000 0.818 102 L CB 1.300 43.210 42.059 -0.249 0.000 1.337 102 L HN 0.051 nan 8.230 nan 0.000 0.438 103 D N -0.605 119.735 120.400 -0.100 0.000 2.346 103 D HA 0.067 4.706 4.640 -0.002 0.000 0.206 103 D C -0.715 175.669 176.300 0.141 0.000 1.001 103 D CA 0.978 54.997 54.000 0.031 0.000 0.871 103 D CB 0.645 41.516 40.800 0.118 0.000 0.943 103 D HN 0.403 nan 8.370 nan 0.000 0.518 104 Y N -1.666 118.616 120.300 -0.030 0.000 2.656 104 Y HA 0.536 5.084 4.550 -0.002 0.000 0.334 104 Y C -1.966 173.917 175.900 -0.029 0.000 1.179 104 Y CA -1.383 56.710 58.100 -0.011 0.000 1.050 104 Y CB 0.748 39.189 38.460 -0.032 0.000 1.308 104 Y HN -0.356 nan 8.280 nan 0.000 0.456 105 L N 2.599 123.903 121.223 0.134 0.000 2.341 105 L HA 0.409 4.748 4.340 -0.002 0.000 0.278 105 L C -0.161 176.733 176.870 0.041 0.000 1.005 105 L CA -0.826 54.016 54.840 0.003 0.000 0.818 105 L CB 1.777 43.870 42.059 0.057 0.000 1.259 105 L HN 0.764 nan 8.230 nan 0.000 0.418 106 D N 1.649 121.976 120.400 -0.122 0.000 2.117 106 D HA -0.049 4.589 4.640 -0.002 0.000 0.197 106 D C 0.102 176.219 176.300 -0.305 0.000 0.987 106 D CA 1.629 55.470 54.000 -0.266 0.000 0.829 106 D CB 0.249 40.584 40.800 -0.775 0.000 0.961 106 D HN 0.116 nan 8.370 nan 0.000 0.460 107 L N -0.798 120.252 121.223 -0.289 0.000 2.455 107 L HA 0.394 4.732 4.340 -0.002 0.000 0.264 107 L C -2.015 174.905 176.870 0.084 0.000 0.968 107 L CA -1.101 53.678 54.840 -0.100 0.000 0.827 107 L CB 2.048 44.058 42.059 -0.082 0.000 1.317 107 L HN -0.161 nan 8.230 nan 0.000 0.407 108 Y N 5.022 125.283 120.300 -0.066 0.000 2.331 108 Y HA 0.757 5.306 4.550 -0.002 0.000 0.334 108 Y C -1.631 174.249 175.900 -0.033 0.000 0.960 108 Y CA -0.919 57.163 58.100 -0.031 0.000 1.130 108 Y CB 1.507 39.933 38.460 -0.058 0.000 1.164 108 Y HN 0.575 nan 8.280 nan 0.000 0.458 109 L N 6.029 127.124 121.223 -0.215 0.000 2.346 109 L HA 0.455 4.794 4.340 -0.002 0.000 0.274 109 L C -0.735 176.023 176.870 -0.188 0.000 1.007 109 L CA -0.710 54.036 54.840 -0.157 0.000 0.818 109 L CB 1.621 43.654 42.059 -0.043 0.000 1.284 109 L HN 0.452 nan 8.230 nan 0.000 0.424 110 I N 2.813 123.346 120.570 -0.062 0.000 2.494 110 I HA -0.044 4.125 4.170 -0.002 0.000 0.289 110 I C 1.627 177.882 176.117 0.231 0.000 1.106 110 I CA 0.533 61.892 61.300 0.097 0.000 1.369 110 I CB 0.072 38.163 38.000 0.152 0.000 1.410 110 I HN 0.780 nan 8.210 nan 0.000 0.523 111 H N 6.664 125.855 119.070 0.203 0.000 2.353 111 H HA -0.093 4.461 4.556 -0.002 0.000 0.300 111 H C 0.152 175.718 175.328 0.398 0.000 1.090 111 H CA 1.241 57.455 56.048 0.277 0.000 1.327 111 H CB 0.562 30.547 29.762 0.372 0.000 1.383 111 H HN 0.644 nan 8.280 nan 0.000 0.508 112 W N -0.384 121.059 121.300 0.238 0.000 3.107 112 W HA 0.162 4.821 4.660 -0.002 0.000 0.331 112 W C -2.449 174.157 176.519 0.146 0.000 1.204 112 W CA -2.141 55.247 57.345 0.071 0.000 1.184 112 W CB 1.700 31.002 29.460 -0.264 0.000 1.421 112 W HN -0.116 nan 8.180 nan 0.000 0.544 113 P HA -0.098 nan 4.420 nan 0.000 0.217 113 P C 0.061 177.278 177.300 -0.138 0.000 1.154 113 P CA 1.478 64.103 63.100 -0.793 0.000 0.841 113 P CB 0.581 31.389 31.700 -1.488 0.000 0.788 114 Q N 0.444 120.090 119.800 -0.257 0.000 2.337 114 Q HA 0.358 4.697 4.340 -0.002 0.000 0.270 114 Q C 0.718 176.760 176.000 0.069 0.000 1.002 114 Q CA -0.088 55.799 55.803 0.140 0.000 0.888 114 Q CB 0.229 29.195 28.738 0.380 0.000 1.222 114 Q HN 0.090 nan 8.270 nan 0.000 0.400 115 G N 2.990 111.809 108.800 0.031 0.000 2.320 115 G HA2 0.464 4.423 3.960 -0.002 0.000 0.300 115 G HA3 0.464 4.423 3.960 -0.002 0.000 0.300 115 G C -0.519 174.223 174.900 -0.263 0.000 1.126 115 G CA -0.520 44.428 45.100 -0.253 0.000 0.896 115 G HN 0.414 nan 8.290 nan 0.000 0.436 116 L N 1.421 122.384 121.223 -0.433 0.000 2.344 116 L HA 0.418 4.757 4.340 -0.002 0.000 0.272 116 L C 0.744 177.475 176.870 -0.230 0.000 1.035 116 L CA -0.947 53.727 54.840 -0.277 0.000 0.807 116 L CB 1.833 43.727 42.059 -0.275 0.000 1.237 116 L HN 0.531 nan 8.230 nan 0.000 0.442 117 Q N 1.858 121.576 119.800 -0.137 0.000 2.300 117 Q HA 0.256 4.595 4.340 -0.002 0.000 0.280 117 Q C -0.180 175.747 176.000 -0.122 0.000 1.033 117 Q CA -0.466 55.274 55.803 -0.104 0.000 0.903 117 Q CB 1.169 29.868 28.738 -0.064 0.000 1.195 117 Q HN 0.719 nan 8.270 nan 0.000 0.386 118 A N 3.278 126.032 122.820 -0.111 0.000 2.531 118 A HA 0.518 4.837 4.320 -0.002 0.000 0.236 118 A C 0.569 178.117 177.584 -0.060 0.000 1.062 118 A CA 0.795 52.768 52.037 -0.107 0.000 0.760 118 A CB -0.064 18.907 19.000 -0.049 0.000 0.995 118 A HN 1.061 nan 8.150 nan 0.000 0.501 119 G N 0.877 109.646 108.800 -0.053 0.000 2.350 119 G HA2 0.258 4.217 3.960 -0.002 0.000 0.276 119 G HA3 0.258 4.217 3.960 -0.002 0.000 0.276 119 G C 0.301 175.203 174.900 0.004 0.000 1.313 119 G CA 0.216 45.310 45.100 -0.009 0.000 0.903 119 G HN 0.765 nan 8.290 nan 0.000 0.490 120 K N 0.137 120.538 120.400 0.002 0.000 2.001 120 K HA 0.113 4.431 4.320 -0.002 0.000 0.208 120 K C 1.042 177.591 176.600 -0.085 0.000 1.048 120 K CA 1.463 57.743 56.287 -0.011 0.000 0.932 120 K CB -0.167 32.319 32.500 -0.023 0.000 0.715 120 K HN 0.415 nan 8.250 nan 0.000 0.437 121 E N 0.404 120.551 120.200 -0.088 0.000 2.392 121 E HA -0.070 4.279 4.350 -0.002 0.000 0.264 121 E C 0.829 177.430 176.600 0.003 0.000 1.024 121 E CA 0.020 56.343 56.400 -0.129 0.000 0.903 121 E CB 0.304 29.968 29.700 -0.061 0.000 0.963 121 E HN 0.160 nan 8.360 nan 0.000 0.432 122 F N 0.918 120.871 119.950 0.005 0.000 2.234 122 F HA -0.087 4.438 4.527 -0.003 0.000 0.299 122 F C 1.357 177.275 175.800 0.198 0.000 1.087 122 F CA 0.583 58.594 58.000 0.018 0.000 1.340 122 F CB 0.059 38.867 39.000 -0.320 0.000 1.031 122 F HN 0.232 nan 8.300 nan 0.000 0.500 123 L N 2.788 124.152 121.223 0.234 0.000 2.495 123 L HA 0.382 4.721 4.340 -0.002 0.000 0.248 123 L C -2.618 174.284 176.870 0.054 0.000 1.229 123 L CA -1.920 53.009 54.840 0.148 0.000 0.942 123 L CB 0.228 42.348 42.059 0.101 0.000 1.242 123 L HN -0.187 nan 8.230 nan 0.000 0.484 124 P HA 0.260 nan 4.420 nan 0.000 0.268 124 P C -1.077 176.215 177.300 -0.013 0.000 1.205 124 P CA 0.107 63.206 63.100 -0.003 0.000 0.771 124 P CB 0.970 32.659 31.700 -0.018 0.000 0.858 125 K N 1.110 121.501 120.400 -0.016 0.000 2.533 125 K HA 0.482 4.801 4.320 -0.002 0.000 0.272 125 K C -0.879 175.710 176.600 -0.019 0.000 0.985 125 K CA -0.882 55.393 56.287 -0.020 0.000 0.876 125 K CB 1.162 33.651 32.500 -0.019 0.000 1.452 125 K HN 0.354 nan 8.250 nan 0.000 0.439 126 D N -0.957 119.431 120.400 -0.020 0.000 2.385 126 D HA 0.145 4.784 4.640 -0.002 0.000 0.254 126 D C 0.637 176.928 176.300 -0.014 0.000 1.053 126 D CA -0.838 53.153 54.000 -0.016 0.000 0.992 126 D CB 0.998 41.788 40.800 -0.016 0.000 1.145 126 D HN 0.408 nan 8.370 nan 0.000 0.523 127 S N -0.305 115.388 115.700 -0.011 0.000 2.423 127 S HA -0.343 4.126 4.470 -0.002 0.000 0.238 127 S C 1.434 176.028 174.600 -0.009 0.000 1.028 127 S CA 1.285 59.479 58.200 -0.008 0.000 1.000 127 S CB -0.766 62.430 63.200 -0.007 0.000 0.797 127 S HN 0.597 nan 8.310 nan 0.000 0.487 128 Q N 0.766 120.559 119.800 -0.011 0.000 2.472 128 Q HA 0.336 4.674 4.340 -0.002 0.000 0.208 128 Q C 1.536 177.527 176.000 -0.016 0.000 0.958 128 Q CA 0.427 56.222 55.803 -0.013 0.000 0.932 128 Q CB -0.240 28.489 28.738 -0.014 0.000 1.007 128 Q HN 0.754 nan 8.270 nan 0.000 0.508 129 G N 1.630 110.420 108.800 -0.017 0.000 2.141 129 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.242 129 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.242 129 G C 0.019 174.899 174.900 -0.033 0.000 0.982 129 G CA 0.260 45.347 45.100 -0.021 0.000 0.662 129 G HN 0.292 nan 8.290 nan 0.000 0.527 130 K N 1.120 121.500 120.400 -0.033 0.000 2.316 130 K HA 0.526 4.845 4.320 -0.002 0.000 0.289 130 K C 0.774 177.349 176.600 -0.041 0.000 1.070 130 K CA -0.625 55.638 56.287 -0.041 0.000 0.928 130 K CB 0.768 33.247 32.500 -0.035 0.000 1.039 130 K HN 0.055 nan 8.250 nan 0.000 0.480 131 V N 6.411 126.294 119.914 -0.051 0.000 2.673 131 V HA 0.012 4.130 4.120 -0.002 0.000 0.303 131 V C 0.353 176.423 176.094 -0.040 0.000 1.046 131 V CA -0.118 62.155 62.300 -0.046 0.000 1.126 131 V CB 0.285 32.075 31.823 -0.056 0.000 0.934 131 V HN 0.666 nan 8.190 nan 0.000 0.487 132 L N 6.218 127.419 121.223 -0.037 0.000 2.292 132 L HA 0.499 4.838 4.340 -0.002 0.000 0.284 132 L C 0.045 176.886 176.870 -0.048 0.000 1.065 132 L CA -0.372 54.445 54.840 -0.038 0.000 0.806 132 L CB 1.064 43.102 42.059 -0.034 0.000 1.175 132 L HN 0.476 nan 8.230 nan 0.000 0.431 133 M N 1.637 121.211 119.600 -0.045 0.000 2.613 133 M HA 0.445 4.924 4.480 -0.002 0.000 0.301 133 M C 0.175 176.442 176.300 -0.055 0.000 1.205 133 M CA -0.638 54.631 55.300 -0.052 0.000 0.950 133 M CB 1.694 34.275 32.600 -0.032 0.000 1.585 133 M HN 0.641 nan 8.290 nan 0.000 0.490 134 S N -0.404 115.259 115.700 -0.063 0.000 2.638 134 S HA 0.473 4.942 4.470 -0.002 0.000 0.298 134 S C 0.688 175.280 174.600 -0.012 0.000 1.111 134 S CA -0.783 57.390 58.200 -0.044 0.000 1.027 134 S CB 2.236 65.399 63.200 -0.062 0.000 1.064 134 S HN 0.729 nan 8.310 nan 0.000 0.525 135 K N 1.159 121.558 120.400 -0.002 0.000 2.057 135 K HA 0.027 4.346 4.320 -0.002 0.000 0.207 135 K C 0.519 177.132 176.600 0.021 0.000 1.049 135 K CA 0.879 57.167 56.287 0.002 0.000 0.931 135 K CB -0.354 32.148 32.500 0.003 0.000 0.714 135 K HN 0.631 nan 8.250 nan 0.000 0.440 136 S N 0.942 116.675 115.700 0.056 0.000 2.560 136 S HA 0.028 4.497 4.470 -0.002 0.000 0.284 136 S C 0.102 174.815 174.600 0.188 0.000 1.327 136 S CA -0.164 58.104 58.200 0.114 0.000 1.055 136 S CB 1.132 64.434 63.200 0.170 0.000 0.868 136 S HN 0.494 nan 8.310 nan 0.000 0.506 137 T N -0.230 114.389 114.554 0.109 0.000 2.927 137 T HA 0.500 4.849 4.350 -0.002 0.000 0.286 137 T C 1.033 175.648 174.700 -0.142 0.000 1.040 137 T CA -0.969 61.147 62.100 0.027 0.000 1.010 137 T CB 0.493 69.213 68.868 -0.247 0.000 1.177 137 T HN 0.494 nan 8.240 nan 0.000 0.546 138 F N 0.168 119.973 119.950 -0.241 0.000 2.307 138 F HA 0.055 4.581 4.527 -0.002 0.000 0.301 138 F C 1.568 177.234 175.800 -0.223 0.000 1.076 138 F CA 0.709 58.387 58.000 -0.536 0.000 1.383 138 F CB -0.929 37.921 39.000 -0.251 0.000 1.055 138 F HN 0.337 nan 8.300 nan 0.000 0.526 139 L N 0.567 121.607 121.223 -0.304 0.000 2.109 139 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 139 L C 2.174 179.053 176.870 0.015 0.000 1.086 139 L CA 1.033 55.823 54.840 -0.084 0.000 0.760 139 L CB -0.843 41.096 42.059 -0.201 0.000 0.910 139 L HN 0.115 nan 8.230 nan 0.000 0.437 140 D N 0.751 121.124 120.400 -0.045 0.000 2.117 140 D HA -0.151 4.488 4.640 -0.002 0.000 0.198 140 D C 2.278 178.598 176.300 0.033 0.000 0.982 140 D CA 1.574 55.581 54.000 0.012 0.000 0.828 140 D CB 0.031 40.846 40.800 0.025 0.000 0.967 140 D HN 0.303 nan 8.370 nan 0.000 0.464 141 A N 1.134 123.923 122.820 -0.052 0.000 1.940 141 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 141 A C 2.123 179.732 177.584 0.042 0.000 1.176 141 A CA 1.055 53.053 52.037 -0.064 0.000 0.631 141 A CB -1.142 17.567 19.000 -0.485 0.000 0.814 141 A HN 0.422 nan 8.150 nan 0.000 0.446 142 W N 0.713 121.963 121.300 -0.083 0.000 2.388 142 W HA -0.130 4.528 4.660 -0.002 0.000 0.294 142 W C 1.775 178.295 176.519 0.002 0.000 1.212 142 W CA 1.804 59.136 57.345 -0.021 0.000 1.271 142 W CB -0.128 29.349 29.460 0.028 0.000 1.126 142 W HN 0.545 nan 8.180 nan 0.000 0.535 143 E N -0.532 119.773 120.200 0.174 0.000 2.106 143 E HA -0.122 4.226 4.350 -0.002 0.000 0.192 143 E C 2.429 179.025 176.600 -0.006 0.000 0.984 143 E CA 1.250 57.701 56.400 0.085 0.000 0.806 143 E CB -0.701 29.053 29.700 0.090 0.000 0.750 143 E HN 0.271 nan 8.360 nan 0.000 0.458 144 G N 1.120 109.917 108.800 -0.005 0.000 2.421 144 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.216 144 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.216 144 G C 1.545 176.377 174.900 -0.114 0.000 1.171 144 G CA 0.954 46.037 45.100 -0.029 0.000 0.775 144 G HN 0.112 nan 8.290 nan 0.000 0.543 145 M N 0.324 119.819 119.600 -0.175 0.000 2.149 145 M HA -0.066 4.413 4.480 -0.002 0.000 0.261 145 M C 2.383 178.456 176.300 -0.378 0.000 1.064 145 M CA 1.547 56.659 55.300 -0.313 0.000 1.102 145 M CB -0.379 31.969 32.600 -0.420 0.000 1.369 145 M HN 0.269 nan 8.290 nan 0.000 0.408 146 E N 0.277 120.274 120.200 -0.338 0.000 2.153 146 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 146 E C 1.882 178.433 176.600 -0.081 0.000 0.988 146 E CA 1.034 57.340 56.400 -0.156 0.000 0.811 146 E CB -0.119 29.596 29.700 0.024 0.000 0.746 146 E HN 0.577 nan 8.360 nan 0.000 0.466 147 E N 0.205 120.345 120.200 -0.100 0.000 2.150 147 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 147 E C 1.816 178.332 176.600 -0.139 0.000 0.985 147 E CA 0.477 56.830 56.400 -0.080 0.000 0.814 147 E CB 0.118 29.778 29.700 -0.066 0.000 0.752 147 E HN 0.087 nan 8.360 nan 0.000 0.466 148 L N 0.176 121.255 121.223 -0.240 0.000 2.046 148 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 148 L C 2.279 178.976 176.870 -0.289 0.000 1.077 148 L CA 1.226 55.862 54.840 -0.340 0.000 0.747 148 L CB -0.867 40.825 42.059 -0.611 0.000 0.896 148 L HN 0.048 nan 8.230 nan 0.000 0.432 149 V N -0.227 119.500 119.914 -0.313 0.000 2.287 149 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 149 V C 2.139 178.107 176.094 -0.211 0.000 1.053 149 V CA 1.843 63.938 62.300 -0.342 0.000 1.027 149 V CB -0.611 30.804 31.823 -0.681 0.000 0.646 149 V HN 0.388 nan 8.190 nan 0.000 0.447 150 D N -0.357 119.979 120.400 -0.108 0.000 2.219 150 D HA -0.149 4.490 4.640 -0.002 0.000 0.205 150 D C 2.218 178.488 176.300 -0.049 0.000 0.970 150 D CA 0.985 54.971 54.000 -0.022 0.000 0.851 150 D CB -0.184 40.634 40.800 0.030 0.000 0.943 150 D HN 0.551 nan 8.370 nan 0.000 0.488 151 Q N -0.696 119.060 119.800 -0.074 0.000 2.403 151 Q HA 0.220 4.559 4.340 -0.002 0.000 0.203 151 Q C 1.148 177.110 176.000 -0.063 0.000 0.932 151 Q CA 0.476 56.244 55.803 -0.058 0.000 0.945 151 Q CB 0.635 29.340 28.738 -0.054 0.000 1.045 151 Q HN 0.259 nan 8.270 nan 0.000 0.511 152 G N 0.795 109.538 108.800 -0.094 0.000 2.143 152 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.248 152 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.248 152 G C 0.606 175.465 174.900 -0.068 0.000 0.991 152 G CA 0.334 45.370 45.100 -0.106 0.000 0.689 152 G HN 0.365 nan 8.290 nan 0.000 0.522 153 L N -1.116 120.074 121.223 -0.055 0.000 2.313 153 L HA 0.261 4.600 4.340 -0.002 0.000 0.214 153 L C 0.758 177.656 176.870 0.047 0.000 1.119 153 L CA 0.694 55.557 54.840 0.038 0.000 0.809 153 L CB 0.062 42.135 42.059 0.023 0.000 0.933 153 L HN 0.182 nan 8.230 nan 0.000 0.449 154 V N -0.655 119.200 119.914 -0.099 0.000 2.733 154 V HA 0.219 4.338 4.120 -0.002 0.000 0.306 154 V C 0.221 176.233 176.094 -0.136 0.000 1.084 154 V CA -0.858 61.382 62.300 -0.100 0.000 0.905 154 V CB 2.371 34.043 31.823 -0.252 0.000 1.010 154 V HN -0.048 nan 8.190 nan 0.000 0.424 155 K N 2.021 122.369 120.400 -0.087 0.000 2.186 155 K HA 0.453 4.772 4.320 -0.002 0.000 0.202 155 K C 0.481 177.003 176.600 -0.130 0.000 1.052 155 K CA 1.164 57.379 56.287 -0.121 0.000 0.965 155 K CB 0.559 33.009 32.500 -0.084 0.000 0.746 155 K HN 0.835 nan 8.250 nan 0.000 0.457 156 A N 0.376 123.131 122.820 -0.109 0.000 2.609 156 A HA 0.689 5.008 4.320 -0.002 0.000 0.291 156 A C -1.393 176.140 177.584 -0.084 0.000 1.096 156 A CA -0.744 51.240 52.037 -0.088 0.000 0.684 156 A CB 1.053 20.061 19.000 0.013 0.000 1.282 156 A HN 0.050 nan 8.150 nan 0.000 0.412 157 L N 0.216 121.398 121.223 -0.069 0.000 2.333 157 L HA 0.880 5.218 4.340 -0.002 0.000 0.269 157 L C 0.610 177.564 176.870 0.141 0.000 1.010 157 L CA -0.574 54.197 54.840 -0.115 0.000 0.818 157 L CB 2.298 44.014 42.059 -0.573 0.000 1.306 157 L HN 1.049 nan 8.230 nan 0.000 0.430 158 G N 0.234 109.129 108.800 0.159 0.000 2.749 158 G HA2 0.706 4.665 3.960 -0.002 0.000 0.300 158 G HA3 0.706 4.665 3.960 -0.002 0.000 0.300 158 G C -1.496 173.440 174.900 0.061 0.000 1.352 158 G CA -0.355 44.849 45.100 0.173 0.000 0.789 158 G HN 0.577 nan 8.290 nan 0.000 0.509 159 V N -2.949 116.849 119.914 -0.194 0.000 3.078 159 V HA 0.933 5.052 4.120 -0.002 0.000 0.311 159 V C -0.452 175.473 176.094 -0.283 0.000 1.138 159 V CA -0.735 61.225 62.300 -0.566 0.000 1.007 159 V CB 1.431 32.216 31.823 -1.731 0.000 1.045 159 V HN 1.222 nan 8.190 nan 0.000 0.432 160 S N 1.892 117.532 115.700 -0.101 0.000 2.536 160 S HA 0.574 5.043 4.470 -0.002 0.000 0.287 160 S C 0.084 174.914 174.600 0.384 0.000 1.101 160 S CA -0.123 58.196 58.200 0.198 0.000 0.950 160 S CB 0.989 64.344 63.200 0.258 0.000 1.056 160 S HN 1.235 nan 8.310 nan 0.000 0.481 161 N N 1.092 120.049 118.700 0.428 0.000 2.741 161 N HA -0.151 4.588 4.740 -0.002 0.000 0.250 161 N C -1.196 174.380 175.510 0.109 0.000 1.115 161 N CA 0.860 54.154 53.050 0.408 0.000 0.724 161 N CB -1.355 37.452 38.487 0.534 0.000 1.090 161 N HN 0.438 nan 8.380 nan 0.000 0.558 162 F N 1.569 121.424 119.950 -0.158 0.000 2.385 162 F HA 0.293 4.819 4.527 -0.002 0.000 0.336 162 F C 1.376 177.072 175.800 -0.174 0.000 1.100 162 F CA -1.318 56.502 58.000 -0.301 0.000 1.116 162 F CB 0.735 39.537 39.000 -0.330 0.000 1.166 162 F HN 0.074 nan 8.300 nan 0.000 0.511 163 N N 1.400 120.031 118.700 -0.115 0.000 2.434 163 N HA 0.034 4.773 4.740 -0.002 0.000 0.266 163 N C 1.108 176.509 175.510 -0.181 0.000 1.223 163 N CA -0.178 52.817 53.050 -0.092 0.000 0.972 163 N CB 0.009 38.433 38.487 -0.106 0.000 1.207 163 N HN 0.670 nan 8.380 nan 0.000 0.525 164 H N -0.634 118.116 119.070 -0.533 0.000 2.421 164 H HA -0.073 4.482 4.556 -0.002 0.000 0.298 164 H C 0.720 175.616 175.328 -0.720 0.000 1.087 164 H CA 1.155 56.638 56.048 -0.942 0.000 1.330 164 H CB -0.399 28.364 29.762 -1.666 0.000 1.388 164 H HN 0.489 nan 8.280 nan 0.000 0.526 165 F N 1.767 121.175 119.950 -0.903 0.000 2.186 165 F HA -0.077 4.449 4.527 -0.002 0.000 0.299 165 F C 2.925 178.544 175.800 -0.301 0.000 1.090 165 F CA 1.276 58.894 58.000 -0.637 0.000 1.307 165 F CB -0.382 38.298 39.000 -0.535 0.000 1.019 165 F HN 0.213 nan 8.300 nan 0.000 0.489 166 Q N -0.045 119.707 119.800 -0.080 0.000 2.079 166 Q HA -0.137 4.202 4.340 -0.002 0.000 0.200 166 Q C 2.365 178.406 176.000 0.069 0.000 0.974 166 Q CA 1.511 57.282 55.803 -0.053 0.000 0.840 166 Q CB -0.278 28.176 28.738 -0.473 0.000 0.898 166 Q HN 0.417 nan 8.270 nan 0.000 0.430 167 I N 0.933 121.551 120.570 0.079 0.000 2.226 167 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 167 I C 2.245 178.414 176.117 0.087 0.000 1.100 167 I CA 0.940 62.296 61.300 0.094 0.000 1.374 167 I CB -0.278 37.827 38.000 0.176 0.000 1.057 167 I HN 0.181 nan 8.210 nan 0.000 0.413 168 E N 0.684 120.933 120.200 0.083 0.000 2.058 168 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 168 E C 2.207 178.848 176.600 0.068 0.000 0.997 168 E CA 1.243 57.702 56.400 0.098 0.000 0.801 168 E CB -0.338 29.403 29.700 0.069 0.000 0.746 168 E HN 0.421 nan 8.360 nan 0.000 0.450 169 R N 0.464 121.012 120.500 0.079 0.000 2.083 169 R HA -0.165 4.173 4.340 -0.002 0.000 0.237 169 R C 2.489 178.827 176.300 0.062 0.000 1.137 169 R CA 1.171 57.314 56.100 0.072 0.000 0.951 169 R CB -0.397 29.968 30.300 0.108 0.000 0.851 169 R HN 0.105 nan 8.270 nan 0.000 0.434 170 L N 0.953 122.243 121.223 0.111 0.000 2.012 170 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 170 L C 1.977 178.774 176.870 -0.123 0.000 1.073 170 L CA 1.746 56.554 54.840 -0.053 0.000 0.748 170 L CB -0.524 41.398 42.059 -0.228 0.000 0.891 170 L HN 0.279 nan 8.230 nan 0.000 0.431 171 L N -0.277 120.907 121.223 -0.066 0.000 2.131 171 L HA -0.199 4.139 4.340 -0.002 0.000 0.210 171 L C 1.679 178.539 176.870 -0.016 0.000 1.092 171 L CA 1.043 55.859 54.840 -0.039 0.000 0.759 171 L CB -0.618 41.447 42.059 0.009 0.000 0.903 171 L HN 0.409 nan 8.230 nan 0.000 0.435 172 N N -0.206 118.492 118.700 -0.003 0.000 2.336 172 N HA -0.022 4.717 4.740 -0.002 0.000 0.189 172 N C 0.506 176.009 175.510 -0.012 0.000 1.113 172 N CA 0.211 53.261 53.050 -0.000 0.000 0.858 172 N CB 0.120 38.614 38.487 0.011 0.000 0.970 172 N HN 0.273 nan 8.380 nan 0.000 0.471 173 K N 2.891 123.276 120.400 -0.025 0.000 2.489 173 K HA 0.032 4.351 4.320 -0.002 0.000 0.278 173 K C -2.208 174.386 176.600 -0.010 0.000 1.000 173 K CA -0.984 55.288 56.287 -0.025 0.000 1.012 173 K CB 0.509 32.988 32.500 -0.035 0.000 0.903 173 K HN -0.021 nan 8.250 nan 0.000 0.485 174 P HA 0.021 nan 4.420 nan 0.000 0.268 174 P C 0.256 177.560 177.300 0.007 0.000 1.204 174 P CA 0.432 63.530 63.100 -0.003 0.000 0.768 174 P CB 0.655 32.351 31.700 -0.008 0.000 0.842 175 G N 1.503 110.306 108.800 0.006 0.000 2.148 175 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.254 175 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.254 175 G C -0.043 174.870 174.900 0.023 0.000 0.981 175 G CA -0.080 45.026 45.100 0.010 0.000 0.670 175 G HN 0.618 nan 8.290 nan 0.000 0.528 176 L N 0.357 121.599 121.223 0.030 0.000 2.601 176 L HA 0.308 4.646 4.340 -0.002 0.000 0.277 176 L C 1.540 178.421 176.870 0.018 0.000 1.219 176 L CA 1.234 56.112 54.840 0.063 0.000 0.915 176 L CB 0.342 42.426 42.059 0.042 0.000 1.160 176 L HN 0.274 nan 8.230 nan 0.000 0.494 177 K N 3.925 124.329 120.400 0.007 0.000 2.172 177 K HA 0.188 4.507 4.320 -0.002 0.000 0.203 177 K C -0.165 176.172 176.600 -0.439 0.000 1.040 177 K CA 0.300 56.438 56.287 -0.249 0.000 0.974 177 K CB 0.221 32.535 32.500 -0.310 0.000 0.857 177 K HN 0.601 nan 8.250 nan 0.000 0.464 178 H N 1.669 120.855 119.070 0.195 0.000 2.547 178 H HA 0.314 4.868 4.556 -0.002 0.000 0.342 178 H C -0.721 174.833 175.328 0.376 0.000 1.048 178 H CA -0.648 55.525 56.048 0.208 0.000 1.204 178 H CB 1.643 31.463 29.762 0.097 0.000 1.493 178 H HN -0.112 nan 8.280 nan 0.000 0.511 179 K N 3.640 124.238 120.400 0.329 0.000 2.258 179 K HA 0.163 4.482 4.320 -0.002 0.000 0.264 179 K C -2.110 174.692 176.600 0.336 0.000 1.007 179 K CA -1.388 55.047 56.287 0.247 0.000 0.941 179 K CB 0.302 32.874 32.500 0.120 0.000 0.966 179 K HN 0.386 nan 8.250 nan 0.000 0.480 180 P HA -0.062 nan 4.420 nan 0.000 0.268 180 P C 0.281 177.667 177.300 0.144 0.000 1.205 180 P CA -0.025 63.215 63.100 0.233 0.000 0.771 180 P CB 0.866 32.531 31.700 -0.058 0.000 0.858 181 V N -0.427 119.578 119.914 0.152 0.000 3.661 181 V HA 0.220 4.339 4.120 -0.002 0.000 0.271 181 V C 0.622 176.781 176.094 0.109 0.000 1.315 181 V CA 0.968 63.339 62.300 0.119 0.000 1.072 181 V CB -0.420 31.480 31.823 0.129 0.000 0.830 181 V HN 0.724 nan 8.190 nan 0.000 0.443 182 T N -1.467 113.150 114.554 0.104 0.000 2.843 182 T HA 0.565 4.914 4.350 -0.002 0.000 0.302 182 T C -1.380 173.351 174.700 0.051 0.000 1.232 182 T CA -0.458 61.702 62.100 0.100 0.000 1.009 182 T CB 2.168 71.122 68.868 0.143 0.000 1.254 182 T HN 0.204 nan 8.240 nan 0.000 0.504 183 N N 1.016 119.751 118.700 0.060 0.000 2.491 183 N HA 0.249 4.988 4.740 -0.002 0.000 0.274 183 N C -1.151 174.418 175.510 0.099 0.000 1.023 183 N CA -0.418 52.655 53.050 0.038 0.000 0.902 183 N CB 2.014 40.530 38.487 0.048 0.000 1.267 183 N HN 0.782 nan 8.380 nan 0.000 0.503 184 Q N 3.123 123.008 119.800 0.141 0.000 2.314 184 Q HA 0.503 4.841 4.340 -0.002 0.000 0.257 184 Q C -0.753 175.431 176.000 0.307 0.000 0.975 184 Q CA -0.529 55.413 55.803 0.231 0.000 0.933 184 Q CB 0.621 29.525 28.738 0.277 0.000 1.195 184 Q HN 0.505 nan 8.270 nan 0.000 0.426 185 V N 0.398 120.394 119.914 0.137 0.000 3.114 185 V HA 0.511 4.630 4.120 -0.002 0.000 0.308 185 V C -0.644 175.001 176.094 -0.749 0.000 1.168 185 V CA -1.235 60.988 62.300 -0.128 0.000 1.015 185 V CB 1.756 33.555 31.823 -0.040 0.000 1.050 185 V HN 0.855 nan 8.190 nan 0.000 0.433 186 E N 0.522 119.965 120.200 -1.261 0.000 2.414 186 E HA 0.379 4.728 4.350 -0.002 0.000 0.263 186 E C -1.110 175.253 176.600 -0.395 0.000 1.000 186 E CA -0.046 55.760 56.400 -0.989 0.000 0.914 186 E CB 0.870 30.232 29.700 -0.563 0.000 0.948 186 E HN 0.937 nan 8.360 nan 0.000 0.444 187 C N 5.184 124.376 119.300 -0.180 0.000 2.716 187 C HA 0.536 4.995 4.460 -0.002 0.000 0.366 187 C C -1.748 173.401 174.990 0.264 0.000 1.073 187 C CA -0.410 58.572 59.018 -0.061 0.000 1.260 187 C CB 0.062 27.774 27.740 -0.046 0.000 1.755 187 C HN 1.026 nan 8.230 nan 0.000 0.475 188 H N 2.402 121.657 119.070 0.309 0.000 2.967 188 H HA 0.472 5.027 4.556 -0.001 0.000 0.318 188 H C -2.776 172.581 175.328 0.049 0.000 1.375 188 H CA -1.358 54.828 56.048 0.230 0.000 1.132 188 H CB 0.190 30.062 29.762 0.183 0.000 1.848 188 H HN 0.071 nan 8.280 nan 0.000 0.524 189 P HA -0.221 nan 4.420 nan 0.000 0.217 189 P C 0.458 177.700 177.300 -0.096 0.000 1.148 189 P CA 1.648 64.530 63.100 -0.363 0.000 0.834 189 P CB -0.039 31.306 31.700 -0.591 0.000 0.783 190 Y N -2.225 118.231 120.300 0.261 0.000 2.511 190 Y HA 0.265 4.814 4.550 -0.002 0.000 0.279 190 Y C 1.174 177.173 175.900 0.164 0.000 1.157 190 Y CA -0.255 58.030 58.100 0.308 0.000 1.300 190 Y CB -0.206 38.557 38.460 0.505 0.000 1.052 190 Y HN -0.117 nan 8.280 nan 0.000 0.529 191 L N 0.382 121.541 121.223 -0.107 0.000 2.470 191 L HA 0.267 4.606 4.340 -0.002 0.000 0.256 191 L C 1.054 177.805 176.870 -0.199 0.000 1.357 191 L CA -0.030 54.637 54.840 -0.288 0.000 0.902 191 L CB 0.005 41.665 42.059 -0.665 0.000 1.121 191 L HN 0.081 nan 8.230 nan 0.000 0.507 192 T N -1.880 112.661 114.554 -0.021 0.000 2.995 192 T HA -0.050 4.299 4.350 -0.002 0.000 0.269 192 T C 0.589 175.311 174.700 0.037 0.000 1.091 192 T CA 0.545 62.694 62.100 0.082 0.000 1.128 192 T CB -0.249 68.699 68.868 0.133 0.000 0.891 192 T HN 0.539 nan 8.240 nan 0.000 0.492 193 Q N 0.868 120.656 119.800 -0.020 0.000 2.454 193 Q HA -0.205 4.134 4.340 -0.002 0.000 0.341 193 Q C 0.496 176.464 176.000 -0.054 0.000 1.437 193 Q CA 0.864 56.642 55.803 -0.042 0.000 0.935 193 Q CB -1.636 27.071 28.738 -0.052 0.000 1.164 193 Q HN 0.786 nan 8.270 nan 0.000 0.373 194 E N 0.788 120.953 120.200 -0.058 0.000 2.015 194 E HA -0.144 4.204 4.350 -0.002 0.000 0.191 194 E C 1.531 178.034 176.600 -0.161 0.000 0.991 194 E CA 1.226 57.573 56.400 -0.089 0.000 0.802 194 E CB 0.038 29.702 29.700 -0.060 0.000 0.759 194 E HN 0.406 nan 8.360 nan 0.000 0.447 195 K N 0.475 120.726 120.400 -0.247 0.000 2.097 195 K HA -0.127 4.192 4.320 -0.002 0.000 0.205 195 K C 2.192 178.580 176.600 -0.354 0.000 1.050 195 K CA 0.657 56.659 56.287 -0.475 0.000 0.938 195 K CB -0.105 31.799 32.500 -0.994 0.000 0.718 195 K HN 0.021 nan 8.250 nan 0.000 0.442 196 L N 1.442 122.592 121.223 -0.122 0.000 2.109 196 L HA -0.062 4.277 4.340 -0.002 0.000 0.207 196 L C 1.856 178.741 176.870 0.025 0.000 1.086 196 L CA 1.335 56.232 54.840 0.095 0.000 0.760 196 L CB -0.159 41.972 42.059 0.120 0.000 0.910 196 L HN 0.094 nan 8.230 nan 0.000 0.437 197 I N -0.655 119.848 120.570 -0.111 0.000 2.179 197 I HA -0.344 3.825 4.170 -0.002 0.000 0.242 197 I C 2.613 178.532 176.117 -0.330 0.000 1.088 197 I CA 1.727 62.853 61.300 -0.291 0.000 1.357 197 I CB -0.369 37.440 38.000 -0.319 0.000 1.051 197 I HN 0.465 nan 8.210 nan 0.000 0.409 198 Q N 0.366 120.053 119.800 -0.188 0.000 2.061 198 Q HA -0.305 4.034 4.340 -0.002 0.000 0.204 198 Q C 2.370 178.341 176.000 -0.049 0.000 0.984 198 Q CA 2.205 57.941 55.803 -0.112 0.000 0.846 198 Q CB -0.374 28.299 28.738 -0.107 0.000 0.902 198 Q HN 0.589 nan 8.270 nan 0.000 0.421 199 Y N 0.368 120.605 120.300 -0.105 0.000 2.145 199 Y HA -0.288 4.261 4.550 -0.002 0.000 0.286 199 Y C 2.312 178.215 175.900 0.005 0.000 1.145 199 Y CA 1.842 59.929 58.100 -0.023 0.000 1.148 199 Y CB -0.693 37.803 38.460 0.059 0.000 0.981 199 Y HN 0.285 nan 8.280 nan 0.000 0.507 200 C N 0.354 119.648 119.300 -0.009 0.000 2.432 200 C HA -0.199 4.260 4.460 -0.002 0.000 0.277 200 C C 2.549 177.518 174.990 -0.036 0.000 1.249 200 C CA 1.655 60.637 59.018 -0.061 0.000 1.725 200 C CB -1.600 26.169 27.740 0.049 0.000 2.028 200 C HN 0.679 nan 8.230 nan 0.000 0.477 201 H N 0.722 119.738 119.070 -0.091 0.000 2.353 201 H HA -0.174 4.381 4.556 -0.002 0.000 0.298 201 H C 2.492 177.747 175.328 -0.122 0.000 1.103 201 H CA 1.610 57.605 56.048 -0.087 0.000 1.293 201 H CB -0.123 29.601 29.762 -0.063 0.000 1.372 201 H HN 0.614 nan 8.280 nan 0.000 0.501 202 S N 0.763 116.437 115.700 -0.043 0.000 2.419 202 S HA -0.104 4.365 4.470 -0.002 0.000 0.233 202 S C 1.589 176.093 174.600 -0.161 0.000 1.016 202 S CA 0.956 59.090 58.200 -0.111 0.000 0.974 202 S CB 0.065 63.185 63.200 -0.134 0.000 0.786 202 S HN 0.247 nan 8.310 nan 0.000 0.492 203 K N 0.850 121.101 120.400 -0.248 0.000 2.410 203 K HA 0.282 4.600 4.320 -0.002 0.000 0.200 203 K C 1.198 177.741 176.600 -0.095 0.000 1.023 203 K CA 0.497 56.660 56.287 -0.207 0.000 1.149 203 K CB -0.258 32.041 32.500 -0.335 0.000 0.859 203 K HN 0.565 nan 8.250 nan 0.000 0.514 204 G N 2.184 110.948 108.800 -0.059 0.000 2.225 204 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.267 204 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.267 204 G C 0.053 174.957 174.900 0.007 0.000 1.024 204 G CA 0.065 45.151 45.100 -0.023 0.000 0.784 204 G HN 0.348 nan 8.290 nan 0.000 0.507 205 I N 1.091 121.673 120.570 0.020 0.000 2.312 205 I HA 0.562 4.731 4.170 -0.002 0.000 0.290 205 I C 0.944 177.140 176.117 0.132 0.000 1.008 205 I CA -0.501 60.833 61.300 0.057 0.000 1.226 205 I CB 1.486 39.505 38.000 0.032 0.000 1.371 205 I HN 0.277 nan 8.210 nan 0.000 0.468 206 A N 6.571 129.463 122.820 0.119 0.000 2.386 206 A HA 0.595 4.914 4.320 -0.002 0.000 0.248 206 A C -0.217 177.461 177.584 0.157 0.000 1.082 206 A CA -0.267 51.862 52.037 0.153 0.000 0.789 206 A CB 0.601 19.656 19.000 0.093 0.000 1.025 206 A HN 0.492 nan 8.150 nan 0.000 0.490 207 V N 2.641 122.660 119.914 0.176 0.000 2.495 207 V HA 0.387 4.506 4.120 -0.002 0.000 0.298 207 V C -0.255 175.894 176.094 0.092 0.000 1.031 207 V CA -0.181 62.181 62.300 0.102 0.000 0.871 207 V CB 1.357 33.193 31.823 0.022 0.000 0.988 207 V HN 0.687 nan 8.190 nan 0.000 0.432 208 I N 3.758 124.386 120.570 0.097 0.000 2.378 208 I HA 0.666 4.835 4.170 -0.002 0.000 0.291 208 I C 0.350 176.489 176.117 0.037 0.000 0.992 208 I CA -0.587 60.772 61.300 0.099 0.000 1.154 208 I CB 1.836 39.952 38.000 0.194 0.000 1.315 208 I HN 0.671 nan 8.210 nan 0.000 0.448 209 A N 6.908 129.681 122.820 -0.078 0.000 2.252 209 A HA 0.570 4.889 4.320 -0.002 0.000 0.309 209 A C -0.682 176.863 177.584 -0.065 0.000 1.285 209 A CA -0.382 51.527 52.037 -0.213 0.000 0.900 209 A CB 0.115 18.719 19.000 -0.660 0.000 1.157 209 A HN 0.636 nan 8.150 nan 0.000 0.536 210 Y N 1.045 121.358 120.300 0.021 0.000 2.458 210 Y HA 0.560 5.109 4.550 -0.003 0.000 0.322 210 Y C 0.633 176.618 175.900 0.142 0.000 1.259 210 Y CA -1.226 56.932 58.100 0.097 0.000 1.302 210 Y CB 0.392 38.948 38.460 0.159 0.000 1.314 210 Y HN 0.765 nan 8.280 nan 0.000 0.509 211 S N 1.148 117.157 115.700 0.515 0.000 3.549 211 S HA -0.133 4.336 4.470 -0.002 0.000 0.366 211 S C -1.726 173.038 174.600 0.272 0.000 1.012 211 S CA 0.684 59.115 58.200 0.386 0.000 1.141 211 S CB -1.370 62.110 63.200 0.466 0.000 0.910 211 S HN 0.853 nan 8.310 nan 0.000 0.471 212 P HA -0.003 nan 4.420 nan 0.000 0.226 212 P C 0.869 178.305 177.300 0.226 0.000 1.153 212 P CA 0.738 63.996 63.100 0.263 0.000 0.777 212 P CB 0.004 31.831 31.700 0.212 0.000 0.794 213 L N -1.427 119.884 121.223 0.148 0.000 2.653 213 L HA 0.344 4.683 4.340 -0.002 0.000 0.231 213 L C 1.437 178.345 176.870 0.063 0.000 1.153 213 L CA 0.404 55.292 54.840 0.080 0.000 0.933 213 L CB -0.836 41.244 42.059 0.035 0.000 1.175 213 L HN 0.050 nan 8.230 nan 0.000 0.473 214 G N -0.011 108.837 108.800 0.081 0.000 2.168 214 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.257 214 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.257 214 G C 0.585 175.561 174.900 0.126 0.000 0.997 214 G CA 0.484 45.629 45.100 0.074 0.000 0.708 214 G HN 0.391 nan 8.290 nan 0.000 0.520 215 S N -0.750 115.015 115.700 0.108 0.000 3.628 215 S HA -0.152 4.317 4.470 -0.002 0.000 0.373 215 S C 0.025 174.620 174.600 -0.008 0.000 0.968 215 S CA 1.211 59.459 58.200 0.080 0.000 1.215 215 S CB -0.456 62.862 63.200 0.197 0.000 0.912 215 S HN 0.702 nan 8.310 nan 0.000 0.495 216 P HA -0.036 nan 4.420 nan 0.000 0.228 216 P C 0.727 177.969 177.300 -0.097 0.000 1.151 216 P CA 1.281 64.356 63.100 -0.041 0.000 0.770 216 P CB -0.160 31.519 31.700 -0.037 0.000 0.786 217 D N -0.442 119.868 120.400 -0.149 0.000 2.340 217 D HA -0.036 4.602 4.640 -0.002 0.000 0.217 217 D C 0.695 176.806 176.300 -0.314 0.000 1.081 217 D CA -0.240 53.638 54.000 -0.204 0.000 0.842 217 D CB -0.655 40.021 40.800 -0.208 0.000 0.934 217 D HN 0.252 nan 8.370 nan 0.000 0.511 218 R N 1.462 121.744 120.500 -0.363 0.000 2.538 218 R HA 0.108 4.447 4.340 -0.002 0.000 0.282 218 R C -1.647 174.369 176.300 -0.474 0.000 1.009 218 R CA -0.764 55.000 56.100 -0.560 0.000 1.063 218 R CB -0.299 29.540 30.300 -0.767 0.000 0.945 218 R HN -0.101 nan 8.270 nan 0.000 0.414 219 P HA -0.123 nan 4.420 nan 0.000 0.234 219 P C -0.074 177.234 177.300 0.013 0.000 1.167 219 P CA 0.966 64.007 63.100 -0.098 0.000 0.763 219 P CB -0.115 31.601 31.700 0.026 0.000 0.835 220 Y N -2.860 117.492 120.300 0.087 0.000 2.612 220 Y HA 0.692 5.241 4.550 -0.002 0.000 0.250 220 Y C 0.730 176.695 175.900 0.108 0.000 1.175 220 Y CA -1.669 56.491 58.100 0.099 0.000 1.205 220 Y CB -0.930 37.604 38.460 0.124 0.000 1.201 220 Y HN -0.169 nan 8.280 nan 0.000 0.532 221 A N 1.888 124.669 122.820 -0.065 0.000 2.546 221 A HA 0.314 4.633 4.320 -0.002 0.000 0.243 221 A C -0.073 177.568 177.584 0.095 0.000 1.063 221 A CA -0.253 51.811 52.037 0.045 0.000 0.757 221 A CB 0.029 19.017 19.000 -0.019 0.000 0.991 221 A HN 0.545 nan 8.150 nan 0.000 0.503 222 K N 3.343 123.823 120.400 0.133 0.000 2.156 222 K HA 0.492 4.811 4.320 -0.002 0.000 0.254 222 K C -2.286 174.345 176.600 0.052 0.000 0.950 222 K CA -1.782 54.561 56.287 0.093 0.000 0.849 222 K CB 1.216 33.781 32.500 0.109 0.000 1.100 222 K HN 0.287 nan 8.250 nan 0.000 0.434 223 P HA -0.087 nan 4.420 nan 0.000 0.233 223 P C -0.246 177.041 177.300 -0.022 0.000 1.167 223 P CA 0.810 63.908 63.100 -0.002 0.000 0.770 223 P CB 0.270 31.968 31.700 -0.003 0.000 0.837 224 E N -0.814 119.378 120.200 -0.014 0.000 2.371 224 E HA -0.016 4.333 4.350 -0.002 0.000 0.194 224 E C 0.430 176.977 176.600 -0.088 0.000 1.012 224 E CA 0.327 56.702 56.400 -0.041 0.000 0.860 224 E CB -0.819 28.870 29.700 -0.018 0.000 0.811 224 E HN 0.267 nan 8.360 nan 0.000 0.502 225 D N 2.290 122.654 120.400 -0.059 0.000 2.423 225 D HA 0.053 4.692 4.640 -0.002 0.000 0.238 225 D C -2.027 174.014 176.300 -0.431 0.000 1.142 225 D CA -1.396 52.508 54.000 -0.159 0.000 0.884 225 D CB 0.211 41.083 40.800 0.119 0.000 1.199 225 D HN -0.004 nan 8.370 nan 0.000 0.438 226 P HA 0.056 nan 4.420 nan 0.000 0.271 226 P C -0.616 176.361 177.300 -0.539 0.000 1.218 226 P CA -0.409 62.240 63.100 -0.752 0.000 0.780 226 P CB 0.826 31.842 31.700 -1.140 0.000 0.901 227 V N 4.310 124.099 119.914 -0.209 0.000 2.350 227 V HA 0.060 4.179 4.120 -0.002 0.000 0.285 227 V C 1.099 177.186 176.094 -0.012 0.000 1.014 227 V CA -0.333 61.909 62.300 -0.097 0.000 0.831 227 V CB 1.411 33.191 31.823 -0.071 0.000 1.000 227 V HN 0.325 nan 8.190 nan 0.000 0.433 228 V N 7.064 126.977 119.914 -0.001 0.000 2.295 228 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 228 V C 2.184 178.240 176.094 -0.063 0.000 1.049 228 V CA 2.504 64.779 62.300 -0.042 0.000 1.024 228 V CB -0.614 31.196 31.823 -0.021 0.000 0.648 228 V HN 0.844 nan 8.190 nan 0.000 0.447 229 L N -0.188 121.011 121.223 -0.041 0.000 2.187 229 L HA -0.174 4.164 4.340 -0.002 0.000 0.213 229 L C 2.167 179.005 176.870 -0.054 0.000 1.100 229 L CA 1.467 56.278 54.840 -0.048 0.000 0.765 229 L CB -0.556 41.475 42.059 -0.047 0.000 0.904 229 L HN 0.441 nan 8.230 nan 0.000 0.437 230 E N -0.014 120.158 120.200 -0.047 0.000 2.479 230 E HA 0.156 4.505 4.350 -0.002 0.000 0.193 230 E C 0.433 177.007 176.600 -0.044 0.000 1.049 230 E CA -0.311 56.064 56.400 -0.042 0.000 0.870 230 E CB 0.300 29.979 29.700 -0.034 0.000 0.944 230 E HN 0.431 nan 8.360 nan 0.000 0.492 231 I N 2.559 123.087 120.570 -0.070 0.000 2.826 231 I HA -0.095 4.074 4.170 -0.002 0.000 0.295 231 I C -1.495 174.585 176.117 -0.062 0.000 1.213 231 I CA -0.986 60.269 61.300 -0.074 0.000 1.436 231 I CB 0.359 38.241 38.000 -0.196 0.000 1.348 231 I HN -0.137 nan 8.210 nan 0.000 0.570 232 P HA -0.137 nan 4.420 nan 0.000 0.215 232 P C 1.477 178.751 177.300 -0.043 0.000 1.157 232 P CA 1.122 64.201 63.100 -0.034 0.000 0.859 232 P CB 0.162 31.850 31.700 -0.020 0.000 0.786 233 K N -0.483 119.886 120.400 -0.050 0.000 2.152 233 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 233 K C 1.915 178.475 176.600 -0.068 0.000 1.048 233 K CA 1.159 57.413 56.287 -0.055 0.000 0.933 233 K CB -0.600 31.863 32.500 -0.061 0.000 0.721 233 K HN 0.024 nan 8.250 nan 0.000 0.447 234 I N 0.664 121.177 120.570 -0.093 0.000 2.286 234 I HA -0.237 3.931 4.170 -0.002 0.000 0.245 234 I C 2.355 178.431 176.117 -0.067 0.000 1.104 234 I CA 1.026 62.268 61.300 -0.096 0.000 1.397 234 I CB -0.147 37.772 38.000 -0.135 0.000 1.072 234 I HN 0.135 nan 8.210 nan 0.000 0.417 235 K N 0.941 121.305 120.400 -0.060 0.000 2.103 235 K HA -0.280 4.039 4.320 -0.002 0.000 0.207 235 K C 2.100 178.677 176.600 -0.039 0.000 1.048 235 K CA 1.781 58.039 56.287 -0.047 0.000 0.930 235 K CB -0.103 32.372 32.500 -0.041 0.000 0.716 235 K HN 0.342 nan 8.250 nan 0.000 0.444 236 E N 0.554 120.733 120.200 -0.035 0.000 2.015 236 E HA -0.191 4.158 4.350 -0.002 0.000 0.191 236 E C 2.021 178.610 176.600 -0.018 0.000 0.991 236 E CA 1.153 57.536 56.400 -0.028 0.000 0.802 236 E CB -0.009 29.676 29.700 -0.026 0.000 0.759 236 E HN 0.216 nan 8.360 nan 0.000 0.447 237 I N 1.846 122.413 120.570 -0.006 0.000 2.145 237 I HA -0.300 3.869 4.170 -0.002 0.000 0.244 237 I C 2.674 178.829 176.117 0.063 0.000 1.075 237 I CA 1.594 62.922 61.300 0.046 0.000 1.332 237 I CB -1.849 36.172 38.000 0.035 0.000 1.033 237 I HN 0.175 nan 8.210 nan 0.000 0.410 238 A N 0.623 123.436 122.820 -0.011 0.000 1.933 238 A HA -0.099 4.219 4.320 -0.002 0.000 0.218 238 A C 2.551 180.110 177.584 -0.043 0.000 1.175 238 A CA 2.047 54.053 52.037 -0.052 0.000 0.628 238 A CB -0.791 18.167 19.000 -0.071 0.000 0.814 238 A HN 0.439 nan 8.150 nan 0.000 0.444 239 A N -0.445 122.353 122.820 -0.037 0.000 1.969 239 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 239 A C 2.086 179.635 177.584 -0.060 0.000 1.169 239 A CA 1.819 53.829 52.037 -0.045 0.000 0.635 239 A CB -0.362 18.615 19.000 -0.039 0.000 0.810 239 A HN 0.537 nan 8.150 nan 0.000 0.445 240 K N -0.963 119.395 120.400 -0.070 0.000 2.026 240 K HA -0.120 4.199 4.320 -0.002 0.000 0.208 240 K C 1.750 178.213 176.600 -0.229 0.000 1.048 240 K CA 1.491 57.688 56.287 -0.149 0.000 0.929 240 K CB -0.253 32.131 32.500 -0.192 0.000 0.713 240 K HN 0.593 nan 8.250 nan 0.000 0.439 241 H N 0.731 119.728 119.070 -0.121 0.000 2.556 241 H HA 0.077 4.631 4.556 -0.002 0.000 0.268 241 H C -0.057 175.154 175.328 -0.196 0.000 0.996 241 H CA 0.629 56.568 56.048 -0.182 0.000 1.157 241 H CB 0.238 29.800 29.762 -0.334 0.000 1.355 241 H HN 0.129 nan 8.280 nan 0.000 0.597 242 K N 1.087 121.448 120.400 -0.065 0.000 3.071 242 K HA -0.164 4.155 4.320 -0.002 0.000 0.262 242 K C -0.262 176.275 176.600 -0.105 0.000 0.977 242 K CA 0.558 56.804 56.287 -0.069 0.000 0.721 242 K CB -0.541 31.931 32.500 -0.046 0.000 1.293 242 K HN 0.180 nan 8.250 nan 0.000 0.475 243 K N 0.206 120.508 120.400 -0.164 0.000 2.350 243 K HA 0.334 4.652 4.320 -0.002 0.000 0.241 243 K C 0.616 177.131 176.600 -0.142 0.000 0.994 243 K CA -0.506 55.647 56.287 -0.224 0.000 0.839 243 K CB 1.505 33.683 32.500 -0.538 0.000 1.244 243 K HN 0.218 nan 8.250 nan 0.000 0.443 244 T N -2.297 112.198 114.554 -0.099 0.000 2.788 244 T HA 0.289 4.638 4.350 -0.002 0.000 0.287 244 T C 1.810 176.470 174.700 -0.066 0.000 1.007 244 T CA -0.485 61.581 62.100 -0.057 0.000 1.005 244 T CB 0.313 69.169 68.868 -0.020 0.000 1.012 244 T HN 0.462 nan 8.240 nan 0.000 0.530 245 I N 1.097 121.636 120.570 -0.052 0.000 2.226 245 I HA -0.116 4.053 4.170 -0.002 0.000 0.245 245 I C 3.063 179.155 176.117 -0.041 0.000 1.100 245 I CA 1.515 62.782 61.300 -0.054 0.000 1.374 245 I CB -0.988 36.980 38.000 -0.054 0.000 1.057 245 I HN 0.869 nan 8.210 nan 0.000 0.413 246 A N 0.518 123.317 122.820 -0.036 0.000 1.892 246 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 246 A C 2.277 179.874 177.584 0.021 0.000 1.188 246 A CA 1.828 53.855 52.037 -0.017 0.000 0.631 246 A CB -0.738 18.235 19.000 -0.045 0.000 0.822 246 A HN 0.488 nan 8.150 nan 0.000 0.447 247 Q N -0.673 119.139 119.800 0.021 0.000 2.096 247 Q HA -0.136 4.203 4.340 -0.002 0.000 0.204 247 Q C 2.164 178.252 176.000 0.146 0.000 0.982 247 Q CA 1.714 57.565 55.803 0.079 0.000 0.850 247 Q CB -0.390 28.377 28.738 0.048 0.000 0.901 247 Q HN 0.512 nan 8.270 nan 0.000 0.422 248 V N 1.132 121.071 119.914 0.043 0.000 2.343 248 V HA -0.253 3.865 4.120 -0.002 0.000 0.247 248 V C 2.185 178.319 176.094 0.066 0.000 1.051 248 V CA 1.493 63.826 62.300 0.056 0.000 1.036 248 V CB -0.503 31.292 31.823 -0.047 0.000 0.654 248 V HN 0.345 nan 8.190 nan 0.000 0.451 249 L N -0.636 120.606 121.223 0.032 0.000 2.046 249 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 249 L C 2.359 179.313 176.870 0.140 0.000 1.077 249 L CA 1.718 56.586 54.840 0.046 0.000 0.747 249 L CB -0.562 41.523 42.059 0.042 0.000 0.896 249 L HN 0.272 nan 8.230 nan 0.000 0.432 250 I N -0.535 120.115 120.570 0.132 0.000 2.252 250 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 250 I C 2.807 178.953 176.117 0.048 0.000 1.102 250 I CA 0.855 62.236 61.300 0.134 0.000 1.385 250 I CB -0.291 37.745 38.000 0.060 0.000 1.064 250 I HN 0.212 nan 8.210 nan 0.000 0.414 251 R N 1.398 121.905 120.500 0.012 0.000 2.081 251 R HA -0.227 4.112 4.340 -0.002 0.000 0.235 251 R C 2.219 178.470 176.300 -0.083 0.000 1.131 251 R CA 1.563 57.589 56.100 -0.124 0.000 0.960 251 R CB -1.147 29.089 30.300 -0.107 0.000 0.856 251 R HN 0.257 nan 8.270 nan 0.000 0.436 252 F N 0.791 120.639 119.950 -0.170 0.000 2.082 252 F HA -0.346 4.180 4.527 -0.001 0.000 0.298 252 F C 1.720 177.340 175.800 -0.300 0.000 1.091 252 F CA 2.640 60.486 58.000 -0.257 0.000 1.230 252 F CB -0.697 38.086 39.000 -0.361 0.000 0.983 252 F HN 0.280 nan 8.300 nan 0.000 0.485 253 H N -1.448 117.519 119.070 -0.172 0.000 2.333 253 H HA -0.068 4.486 4.556 -0.002 0.000 0.302 253 H C 2.349 177.555 175.328 -0.204 0.000 1.075 253 H CA 1.659 57.557 56.048 -0.249 0.000 1.348 253 H CB -0.634 29.082 29.762 -0.076 0.000 1.393 253 H HN 0.148 nan 8.280 nan 0.000 0.509 254 V N 0.809 120.687 119.914 -0.061 0.000 2.324 254 V HA -0.331 3.788 4.120 -0.002 0.000 0.250 254 V C 2.236 178.253 176.094 -0.128 0.000 1.060 254 V CA 2.168 64.408 62.300 -0.100 0.000 1.042 254 V CB -0.512 31.180 31.823 -0.219 0.000 0.650 254 V HN 0.465 nan 8.190 nan 0.000 0.450 255 Q N -0.578 119.112 119.800 -0.183 0.000 2.364 255 Q HA -0.096 4.243 4.340 -0.002 0.000 0.207 255 Q C 1.959 177.860 176.000 -0.164 0.000 0.970 255 Q CA 0.944 56.645 55.803 -0.169 0.000 0.888 255 Q CB 0.078 28.718 28.738 -0.163 0.000 0.951 255 Q HN 0.595 nan 8.270 nan 0.000 0.469 256 R N -0.251 120.126 120.500 -0.205 0.000 2.388 256 R HA 0.119 4.458 4.340 -0.002 0.000 0.247 256 R C -0.041 176.234 176.300 -0.041 0.000 0.931 256 R CA 0.052 56.057 56.100 -0.158 0.000 1.082 256 R CB 0.189 30.325 30.300 -0.273 0.000 1.135 256 R HN 0.154 nan 8.270 nan 0.000 0.525 257 N N 0.213 118.880 118.700 -0.055 0.000 2.735 257 N HA -0.153 4.586 4.740 -0.002 0.000 0.248 257 N C -1.482 174.048 175.510 0.034 0.000 1.083 257 N CA 0.556 53.584 53.050 -0.036 0.000 0.703 257 N CB -0.620 37.815 38.487 -0.088 0.000 1.005 257 N HN -0.015 nan 8.380 nan 0.000 0.550 258 V N 0.396 120.334 119.914 0.039 0.000 2.384 258 V HA 0.757 4.876 4.120 -0.002 0.000 0.287 258 V C 0.816 176.941 176.094 0.052 0.000 1.020 258 V CA -0.592 61.749 62.300 0.070 0.000 0.850 258 V CB 1.370 33.225 31.823 0.054 0.000 0.987 258 V HN 0.410 nan 8.190 nan 0.000 0.436 259 A N 4.534 127.389 122.820 0.059 0.000 2.507 259 A HA 0.523 4.842 4.320 -0.002 0.000 0.235 259 A C -0.189 177.398 177.584 0.005 0.000 1.070 259 A CA 0.227 52.298 52.037 0.057 0.000 0.768 259 A CB 0.640 19.716 19.000 0.127 0.000 1.011 259 A HN 1.185 nan 8.150 nan 0.000 0.502 260 V N 3.156 123.055 119.914 -0.025 0.000 2.888 260 V HA 0.608 4.727 4.120 -0.002 0.000 0.309 260 V C -0.673 175.384 176.094 -0.061 0.000 1.114 260 V CA -0.500 61.766 62.300 -0.057 0.000 0.940 260 V CB 1.958 33.774 31.823 -0.011 0.000 1.021 260 V HN 0.983 nan 8.190 nan 0.000 0.426 261 I N 4.242 124.799 120.570 -0.021 0.000 2.934 261 I HA 0.540 4.709 4.170 -0.002 0.000 0.312 261 I C -2.479 173.685 176.117 0.079 0.000 1.342 261 I CA -1.846 59.450 61.300 -0.007 0.000 0.946 261 I CB 1.175 39.170 38.000 -0.008 0.000 2.034 261 I HN 0.386 nan 8.210 nan 0.000 0.604 262 P HA -0.056 nan 4.420 nan 0.000 0.265 262 P C -0.476 176.881 177.300 0.094 0.000 1.193 262 P CA 0.170 63.334 63.100 0.107 0.000 0.765 262 P CB 1.101 32.869 31.700 0.112 0.000 0.823 263 K N 2.338 122.784 120.400 0.076 0.000 2.205 263 K HA 0.393 4.712 4.320 -0.002 0.000 0.279 263 K C -0.668 175.951 176.600 0.031 0.000 1.027 263 K CA -0.218 56.096 56.287 0.044 0.000 0.932 263 K CB 0.646 33.157 32.500 0.018 0.000 1.032 263 K HN 0.505 nan 8.250 nan 0.000 0.466 264 S N 2.065 117.778 115.700 0.023 0.000 2.537 264 S HA 0.353 4.822 4.470 -0.002 0.000 0.271 264 S C -0.537 174.074 174.600 0.019 0.000 1.148 264 S CA -0.542 57.684 58.200 0.045 0.000 0.868 264 S CB 1.182 64.444 63.200 0.103 0.000 1.115 264 S HN 0.441 nan 8.310 nan 0.000 0.461 265 V N 0.636 120.565 119.914 0.025 0.000 3.159 265 V HA 0.503 4.622 4.120 -0.002 0.000 0.333 265 V C 0.029 176.123 176.094 -0.001 0.000 1.424 265 V CA -0.149 62.154 62.300 0.004 0.000 1.125 265 V CB 0.094 31.912 31.823 -0.009 0.000 1.075 265 V HN 0.653 nan 8.190 nan 0.000 0.482 266 T N 1.885 116.446 114.554 0.012 0.000 2.779 266 T HA 0.504 4.853 4.350 -0.002 0.000 0.280 266 T C 0.630 175.295 174.700 -0.058 0.000 0.987 266 T CA -0.125 61.936 62.100 -0.065 0.000 0.966 266 T CB 2.196 70.951 68.868 -0.188 0.000 0.933 266 T HN 0.224 nan 8.240 nan 0.000 0.442 267 L N 4.222 125.406 121.223 -0.064 0.000 2.046 267 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 267 L C 2.535 179.401 176.870 -0.006 0.000 1.077 267 L CA 2.225 57.054 54.840 -0.019 0.000 0.747 267 L CB -0.835 41.215 42.059 -0.014 0.000 0.896 267 L HN 0.760 nan 8.230 nan 0.000 0.432 268 S N -2.024 113.633 115.700 -0.072 0.000 2.382 268 S HA -0.238 4.231 4.470 -0.002 0.000 0.228 268 S C 1.922 176.570 174.600 0.079 0.000 1.027 268 S CA 1.318 59.504 58.200 -0.023 0.000 0.991 268 S CB -1.196 61.963 63.200 -0.069 0.000 0.823 268 S HN 0.701 nan 8.310 nan 0.000 0.469 269 H N 1.226 120.324 119.070 0.046 0.000 2.353 269 H HA 0.096 4.651 4.556 -0.003 0.000 0.300 269 H C 2.111 177.495 175.328 0.093 0.000 1.090 269 H CA 1.442 57.524 56.048 0.056 0.000 1.327 269 H CB -0.226 29.558 29.762 0.036 0.000 1.383 269 H HN 0.322 nan 8.280 nan 0.000 0.508 270 I N 1.135 121.827 120.570 0.202 0.000 2.127 270 I HA -0.286 3.883 4.170 -0.002 0.000 0.241 270 I C 2.152 178.458 176.117 0.315 0.000 1.075 270 I CA 1.483 62.897 61.300 0.190 0.000 1.334 270 I CB -0.211 37.824 38.000 0.058 0.000 1.040 270 I HN 0.240 nan 8.210 nan 0.000 0.405 271 K N 0.397 120.931 120.400 0.224 0.000 2.057 271 K HA -0.237 4.082 4.320 -0.002 0.000 0.207 271 K C 2.066 178.771 176.600 0.175 0.000 1.049 271 K CA 1.526 57.938 56.287 0.208 0.000 0.931 271 K CB -0.233 32.349 32.500 0.137 0.000 0.714 271 K HN 0.365 nan 8.250 nan 0.000 0.440 272 E N 1.204 121.501 120.200 0.162 0.000 2.077 272 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 272 E C 1.541 178.214 176.600 0.121 0.000 0.989 272 E CA 1.055 57.535 56.400 0.133 0.000 0.800 272 E CB 0.100 29.884 29.700 0.141 0.000 0.746 272 E HN 0.208 nan 8.360 nan 0.000 0.452 273 N N 0.766 119.561 118.700 0.157 0.000 2.289 273 N HA -0.144 4.594 4.740 -0.002 0.000 0.184 273 N C 1.709 177.238 175.510 0.032 0.000 1.016 273 N CA 0.832 53.959 53.050 0.128 0.000 0.872 273 N CB -0.148 38.462 38.487 0.205 0.000 0.973 273 N HN 0.357 nan 8.380 nan 0.000 0.433 274 I N 0.479 121.045 120.570 -0.006 0.000 3.793 274 I HA -0.017 4.152 4.170 -0.002 0.000 0.315 274 I C -0.056 176.045 176.117 -0.027 0.000 1.275 274 I CA 0.211 61.422 61.300 -0.149 0.000 1.214 274 I CB 0.128 37.916 38.000 -0.353 0.000 1.018 274 I HN -0.026 nan 8.210 nan 0.000 0.439 275 Q N 1.124 120.935 119.800 0.018 0.000 3.207 275 Q HA 0.122 4.461 4.340 -0.002 0.000 0.335 275 Q C 0.620 176.638 176.000 0.030 0.000 1.374 275 Q CA -0.173 55.667 55.803 0.061 0.000 1.023 275 Q CB 0.434 29.232 28.738 0.099 0.000 1.576 275 Q HN 0.450 nan 8.270 nan 0.000 0.515 276 V N -3.460 116.309 119.914 -0.241 0.000 3.159 276 V HA 0.243 4.361 4.120 -0.002 0.000 0.333 276 V C 0.373 175.922 176.094 -0.909 0.000 1.424 276 V CA -0.087 61.896 62.300 -0.529 0.000 1.125 276 V CB -0.506 30.971 31.823 -0.577 0.000 1.075 276 V HN 0.325 nan 8.190 nan 0.000 0.482 277 F N 1.998 121.829 119.950 -0.197 0.000 2.653 277 F HA 0.361 4.887 4.527 -0.002 0.000 0.304 277 F C 1.465 177.168 175.800 -0.161 0.000 1.092 277 F CA 0.016 57.894 58.000 -0.204 0.000 1.279 277 F CB 0.397 39.315 39.000 -0.135 0.000 1.044 277 F HN 0.373 nan 8.300 nan 0.000 0.564 278 D N 0.081 120.471 120.400 -0.017 0.000 2.440 278 D HA 0.085 4.724 4.640 -0.002 0.000 0.216 278 D C -0.114 176.272 176.300 0.143 0.000 1.150 278 D CA -0.080 53.964 54.000 0.074 0.000 0.832 278 D CB -0.651 40.229 40.800 0.134 0.000 0.992 278 D HN 0.208 nan 8.370 nan 0.000 0.502 279 F N -1.410 118.530 119.950 -0.016 0.000 2.601 279 F HA 0.575 5.101 4.527 -0.002 0.000 0.309 279 F C -0.889 174.879 175.800 -0.054 0.000 1.089 279 F CA -1.344 56.651 58.000 -0.009 0.000 0.940 279 F CB 1.540 40.529 39.000 -0.018 0.000 1.273 279 F HN -0.202 nan 8.300 nan 0.000 0.450 280 Q N 3.689 123.578 119.800 0.148 0.000 2.333 280 Q HA 0.537 4.876 4.340 -0.002 0.000 0.265 280 Q C -1.335 174.742 176.000 0.128 0.000 0.989 280 Q CA -0.777 55.047 55.803 0.036 0.000 0.842 280 Q CB 1.591 30.349 28.738 0.033 0.000 1.262 280 Q HN 0.928 nan 8.270 nan 0.000 0.451 281 L N 2.882 124.124 121.223 0.032 0.000 2.456 281 L HA 0.143 4.482 4.340 -0.002 0.000 0.272 281 L C 0.708 177.646 176.870 0.115 0.000 1.189 281 L CA -0.246 54.642 54.840 0.081 0.000 0.846 281 L CB 0.679 42.771 42.059 0.054 0.000 1.111 281 L HN 0.750 nan 8.230 nan 0.000 0.475 282 S N 1.363 117.159 115.700 0.160 0.000 2.584 282 S HA 0.043 4.512 4.470 -0.002 0.000 0.270 282 S C 0.926 175.566 174.600 0.067 0.000 1.346 282 S CA -0.701 57.560 58.200 0.102 0.000 1.018 282 S CB 1.145 64.401 63.200 0.093 0.000 0.899 282 S HN 0.586 nan 8.310 nan 0.000 0.542 283 E N 1.257 121.484 120.200 0.045 0.000 2.110 283 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 283 E C 1.820 178.443 176.600 0.038 0.000 0.988 283 E CA 1.347 57.767 56.400 0.034 0.000 0.804 283 E CB -0.387 29.325 29.700 0.020 0.000 0.745 283 E HN 0.906 nan 8.360 nan 0.000 0.458 284 E N 0.443 120.666 120.200 0.037 0.000 2.051 284 E HA -0.182 4.166 4.350 -0.002 0.000 0.192 284 E C 1.410 178.032 176.600 0.038 0.000 0.991 284 E CA 1.218 57.638 56.400 0.032 0.000 0.799 284 E CB 0.153 29.869 29.700 0.026 0.000 0.748 284 E HN 0.147 nan 8.360 nan 0.000 0.449 285 D N -0.324 120.109 120.400 0.054 0.000 2.183 285 D HA -0.124 4.515 4.640 -0.002 0.000 0.203 285 D C 1.889 178.226 176.300 0.061 0.000 0.969 285 D CA 0.693 54.726 54.000 0.056 0.000 0.842 285 D CB -0.015 40.839 40.800 0.089 0.000 0.957 285 D HN 0.215 nan 8.370 nan 0.000 0.484 286 M N 0.626 120.277 119.600 0.084 0.000 2.099 286 M HA -0.039 4.439 4.480 -0.002 0.000 0.262 286 M C 2.343 178.711 176.300 0.113 0.000 1.067 286 M CA 0.780 56.158 55.300 0.130 0.000 1.124 286 M CB -1.040 31.620 32.600 0.099 0.000 1.353 286 M HN -0.047 nan 8.290 nan 0.000 0.410 287 A N 0.274 123.134 122.820 0.066 0.000 1.933 287 A HA 0.004 4.323 4.320 -0.002 0.000 0.218 287 A C 2.437 180.039 177.584 0.031 0.000 1.175 287 A CA 2.008 54.074 52.037 0.048 0.000 0.628 287 A CB -0.843 18.176 19.000 0.031 0.000 0.814 287 A HN 0.483 nan 8.150 nan 0.000 0.444 288 A N 0.153 122.984 122.820 0.017 0.000 1.877 288 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 288 A C 2.104 179.662 177.584 -0.044 0.000 1.186 288 A CA 1.582 53.614 52.037 -0.007 0.000 0.620 288 A CB -0.627 18.368 19.000 -0.009 0.000 0.822 288 A HN 0.510 nan 8.150 nan 0.000 0.443 289 I N -0.348 120.175 120.570 -0.079 0.000 2.226 289 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 289 I C 2.332 178.336 176.117 -0.190 0.000 1.100 289 I CA 1.066 62.227 61.300 -0.231 0.000 1.374 289 I CB -0.390 37.338 38.000 -0.453 0.000 1.057 289 I HN 0.271 nan 8.210 nan 0.000 0.413 290 L N 0.585 121.795 121.223 -0.022 0.000 2.127 290 L HA -0.217 4.122 4.340 -0.002 0.000 0.211 290 L C 2.741 179.624 176.870 0.022 0.000 1.089 290 L CA 1.714 56.590 54.840 0.059 0.000 0.757 290 L CB -0.637 41.493 42.059 0.118 0.000 0.899 290 L HN 0.411 nan 8.230 nan 0.000 0.434 291 S N -0.276 115.428 115.700 0.007 0.000 2.481 291 S HA -0.068 4.400 4.470 -0.002 0.000 0.231 291 S C 1.707 176.323 174.600 0.026 0.000 0.996 291 S CA 0.495 58.705 58.200 0.016 0.000 0.942 291 S CB -0.434 62.773 63.200 0.011 0.000 0.768 291 S HN 0.443 nan 8.310 nan 0.000 0.520 292 L N 1.281 122.510 121.223 0.010 0.000 2.610 292 L HA 0.163 4.502 4.340 -0.002 0.000 0.232 292 L C 0.910 177.884 176.870 0.174 0.000 1.149 292 L CA -0.191 54.693 54.840 0.072 0.000 0.872 292 L CB -1.117 40.937 42.059 -0.008 0.000 0.992 292 L HN 0.278 nan 8.230 nan 0.000 0.447 293 N N 1.987 120.755 118.700 0.114 0.000 2.359 293 N HA -0.130 4.609 4.740 -0.002 0.000 0.261 293 N C 1.022 176.627 175.510 0.160 0.000 1.267 293 N CA 0.459 53.594 53.050 0.142 0.000 0.864 293 N CB 0.423 38.959 38.487 0.083 0.000 1.063 293 N HN 0.278 nan 8.380 nan 0.000 0.474 294 R N 1.888 122.513 120.500 0.208 0.000 2.549 294 R HA 0.258 4.597 4.340 -0.002 0.000 0.361 294 R C -0.326 176.071 176.300 0.162 0.000 0.969 294 R CA -0.500 55.681 56.100 0.136 0.000 1.158 294 R CB -0.228 30.092 30.300 0.034 0.000 1.456 294 R HN 0.393 nan 8.270 nan 0.000 0.540 295 N N 0.636 119.439 118.700 0.171 0.000 2.735 295 N HA -0.213 4.526 4.740 -0.002 0.000 0.248 295 N C -1.413 174.212 175.510 0.192 0.000 1.083 295 N CA 1.376 54.507 53.050 0.135 0.000 0.703 295 N CB -1.191 37.357 38.487 0.101 0.000 1.005 295 N HN 0.536 nan 8.380 nan 0.000 0.550 296 W N 1.450 122.814 121.300 0.107 0.000 2.338 296 W HA 0.366 5.026 4.660 -0.000 0.000 0.307 296 W C 0.119 176.779 176.519 0.234 0.000 1.167 296 W CA -0.590 56.836 57.345 0.135 0.000 1.208 296 W CB 0.645 30.161 29.460 0.093 0.000 1.228 296 W HN -0.050 nan 8.180 nan 0.000 0.499 297 R N 5.203 125.280 120.500 -0.705 0.000 2.310 297 R HA 0.451 4.790 4.340 -0.002 0.000 0.324 297 R C 0.822 176.435 176.300 -1.145 0.000 0.955 297 R CA -0.160 55.538 56.100 -0.670 0.000 0.830 297 R CB 1.535 31.600 30.300 -0.391 0.000 1.154 297 R HN 0.680 nan 8.270 nan 0.000 0.458 298 A N 1.891 124.077 122.820 -1.056 0.000 2.067 298 A HA -0.083 4.236 4.320 -0.002 0.000 0.219 298 A C 0.710 178.336 177.584 0.070 0.000 1.158 298 A CA 0.787 52.507 52.037 -0.528 0.000 0.661 298 A CB 0.236 19.145 19.000 -0.153 0.000 0.801 298 A HN 0.636 nan 8.150 nan 0.000 0.452 299 C N -0.223 119.137 119.300 0.100 0.000 2.787 299 C HA 0.592 5.051 4.460 -0.002 0.000 0.265 299 C C 1.696 176.839 174.990 0.256 0.000 1.190 299 C CA -0.452 58.735 59.018 0.282 0.000 1.616 299 C CB -0.625 27.406 27.740 0.485 0.000 1.732 299 C HN 0.537 nan 8.230 nan 0.000 0.433 300 G N 1.592 110.515 108.800 0.207 0.000 2.656 300 G HA2 0.135 4.094 3.960 -0.002 0.000 0.211 300 G HA3 0.135 4.094 3.960 -0.002 0.000 0.211 300 G C 0.956 176.163 174.900 0.512 0.000 1.137 300 G CA 0.219 45.563 45.100 0.407 0.000 0.802 300 G HN 0.776 nan 8.290 nan 0.000 0.527 301 L N -0.027 121.311 121.223 0.192 0.000 3.781 301 L HA -0.216 4.123 4.340 -0.002 0.000 0.426 301 L C 1.090 178.061 176.870 0.169 0.000 1.197 301 L CA 0.139 54.990 54.840 0.018 0.000 0.907 301 L CB -1.803 40.042 42.059 -0.356 0.000 1.812 301 L HN 0.325 nan 8.230 nan 0.000 0.956 302 F N -0.950 119.046 119.950 0.077 0.000 2.373 302 F HA -0.136 4.390 4.527 -0.001 0.000 0.300 302 F C 1.851 177.579 175.800 -0.121 0.000 1.080 302 F CA 1.749 59.752 58.000 0.006 0.000 1.417 302 F CB 0.107 39.133 39.000 0.043 0.000 1.070 302 F HN 0.126 nan 8.300 nan 0.000 0.546 303 V N 0.330 120.193 119.914 -0.085 0.000 2.720 303 V HA -0.220 3.899 4.120 -0.002 0.000 0.256 303 V C 2.050 177.995 176.094 -0.250 0.000 1.082 303 V CA 2.396 64.594 62.300 -0.170 0.000 1.101 303 V CB -0.820 30.962 31.823 -0.068 0.000 0.693 303 V HN 0.637 nan 8.190 nan 0.000 0.479 304 T N -2.954 111.454 114.554 -0.243 0.000 3.163 304 T HA 0.063 4.411 4.350 -0.002 0.000 0.252 304 T C 1.620 176.124 174.700 -0.327 0.000 1.056 304 T CA 0.646 62.641 62.100 -0.175 0.000 0.947 304 T CB -0.036 68.808 68.868 -0.039 0.000 1.016 304 T HN 0.635 nan 8.240 nan 0.000 0.554 305 S N 1.254 116.485 115.700 -0.782 0.000 2.481 305 S HA -0.067 4.402 4.470 -0.002 0.000 0.231 305 S C 1.331 175.655 174.600 -0.459 0.000 0.996 305 S CA 0.441 57.857 58.200 -1.307 0.000 0.942 305 S CB -0.311 61.977 63.200 -1.521 0.000 0.768 305 S HN 0.423 nan 8.310 nan 0.000 0.520 306 D N 1.567 121.771 120.400 -0.326 0.000 2.347 306 D HA 0.092 4.731 4.640 -0.002 0.000 0.215 306 D C 0.546 176.800 176.300 -0.075 0.000 0.976 306 D CA 0.650 54.548 54.000 -0.169 0.000 0.884 306 D CB 0.035 40.735 40.800 -0.167 0.000 0.915 306 D HN 0.526 nan 8.370 nan 0.000 0.526 307 E N 0.832 121.005 120.200 -0.044 0.000 2.250 307 E HA 0.195 4.544 4.350 -0.002 0.000 0.265 307 E C 0.023 176.665 176.600 0.070 0.000 1.033 307 E CA -0.497 55.908 56.400 0.008 0.000 0.888 307 E CB 1.228 30.935 29.700 0.011 0.000 1.151 307 E HN 0.044 nan 8.360 nan 0.000 0.412 308 E N 0.611 120.836 120.200 0.041 0.000 2.415 308 E HA -0.096 4.253 4.350 -0.002 0.000 0.262 308 E C -0.476 176.157 176.600 0.056 0.000 1.038 308 E CA 0.360 56.783 56.400 0.037 0.000 0.921 308 E CB 0.230 29.926 29.700 -0.005 0.000 0.950 308 E HN 0.345 nan 8.360 nan 0.000 0.438 309 D N 1.268 121.682 120.400 0.023 0.000 3.028 309 D HA -0.273 4.365 4.640 -0.002 0.000 0.207 309 D C -0.320 175.908 176.300 -0.120 0.000 1.100 309 D CA 0.616 54.579 54.000 -0.062 0.000 0.995 309 D CB -1.774 38.995 40.800 -0.051 0.000 1.108 309 D HN 0.354 nan 8.370 nan 0.000 0.421 310 F N 2.717 122.613 119.950 -0.089 0.000 2.593 310 F HA 0.069 4.594 4.527 -0.002 0.000 0.393 310 F C -0.950 174.647 175.800 -0.339 0.000 1.037 310 F CA -0.887 57.043 58.000 -0.117 0.000 1.195 310 F CB 0.808 39.774 39.000 -0.056 0.000 1.034 310 F HN -0.152 nan 8.300 nan 0.000 0.552 311 P HA -0.098 nan 4.420 nan 0.000 0.227 311 P C 0.918 177.830 177.300 -0.647 0.000 1.161 311 P CA 1.129 63.585 63.100 -1.073 0.000 0.788 311 P CB 0.048 30.873 31.700 -1.458 0.000 0.822 312 F N -0.906 118.593 119.950 -0.751 0.000 2.732 312 F HA 0.142 4.667 4.527 -0.002 0.000 0.303 312 F C 2.233 178.047 175.800 0.023 0.000 1.110 312 F CA -0.309 57.535 58.000 -0.262 0.000 1.355 312 F CB -1.169 37.743 39.000 -0.147 0.000 1.081 312 F HN 0.030 nan 8.300 nan 0.000 0.565 313 H N -0.312 118.981 119.070 0.372 0.000 2.403 313 H HA 0.049 4.604 4.556 -0.002 0.000 0.298 313 H C 0.919 176.376 175.328 0.215 0.000 1.059 313 H CA 0.627 56.859 56.048 0.307 0.000 1.363 313 H CB 0.036 29.954 29.762 0.260 0.000 1.410 313 H HN 0.121 nan 8.280 nan 0.000 0.528 314 E N 1.181 121.553 120.200 0.286 0.000 2.408 314 E HA -0.055 4.294 4.350 -0.002 0.000 0.259 314 E C 1.334 178.070 176.600 0.226 0.000 1.110 314 E CA -0.003 56.541 56.400 0.240 0.000 0.929 314 E CB 1.134 30.973 29.700 0.231 0.000 0.971 314 E HN 0.429 nan 8.360 nan 0.000 0.438 315 E N 0.973 121.312 120.200 0.230 0.000 2.077 315 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 315 E C -0.033 176.755 176.600 0.313 0.000 0.989 315 E CA 1.318 57.874 56.400 0.260 0.000 0.800 315 E CB 0.180 30.064 29.700 0.306 0.000 0.746 315 E HN 0.503 nan 8.360 nan 0.000 0.452 316 Y N 0.000 120.345 120.300 0.075 0.000 2.660 316 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 316 Y CA 0.000 58.112 58.100 0.019 0.000 1.940 316 Y CB 0.000 38.404 38.460 -0.094 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758