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 2fjh_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQVIR RSLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASNLASGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SNTSPLTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.011 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.809 40.800 0.016 0.000 0.688 2 I N 1.395 121.970 120.570 0.008 0.000 2.440 2 I HA 0.274 4.444 4.170 0.000 0.000 0.294 2 I C 0.008 176.136 176.117 0.018 0.000 0.995 2 I CA -0.426 60.880 61.300 0.010 0.000 1.306 2 I CB 1.096 39.098 38.000 0.002 0.000 1.407 2 I HN 0.178 nan 8.210 nan 0.000 0.501 3 Q N 5.442 125.256 119.800 0.024 0.000 2.288 3 Q HA 0.436 4.776 4.340 0.000 0.000 0.258 3 Q C -0.937 175.083 176.000 0.034 0.000 0.957 3 Q CA 0.008 55.829 55.803 0.031 0.000 0.919 3 Q CB 0.982 29.739 28.738 0.031 0.000 1.185 3 Q HN 0.307 nan 8.270 nan 0.000 0.408 4 M N 2.181 121.805 119.600 0.040 0.000 2.149 4 M HA 0.353 4.833 4.480 0.000 0.000 0.342 4 M C -0.729 175.605 176.300 0.056 0.000 1.068 4 M CA -0.240 55.084 55.300 0.040 0.000 0.991 4 M CB 1.171 33.788 32.600 0.027 0.000 1.596 4 M HN 0.342 nan 8.290 nan 0.000 0.439 5 T N 3.574 118.164 114.554 0.060 0.000 3.064 5 T HA 0.384 4.734 4.350 0.000 0.000 0.367 5 T C 0.031 174.783 174.700 0.087 0.000 1.202 5 T CA -0.478 61.662 62.100 0.067 0.000 1.133 5 T CB 0.846 69.748 68.868 0.057 0.000 1.074 5 T HN 0.527 nan 8.240 nan 0.000 0.519 6 Q N 1.424 121.281 119.800 0.095 0.000 2.306 6 Q HA 0.632 4.972 4.340 0.000 0.000 0.241 6 Q C -0.203 175.863 176.000 0.111 0.000 0.948 6 Q CA -0.348 55.536 55.803 0.136 0.000 0.886 6 Q CB 1.102 29.926 28.738 0.144 0.000 1.227 6 Q HN 0.520 nan 8.270 nan 0.000 0.457 7 S N 1.639 117.415 115.700 0.126 0.000 2.603 7 S HA 0.534 5.004 4.470 0.000 0.000 0.274 7 S C -2.696 171.952 174.600 0.080 0.000 1.168 7 S CA -1.275 56.978 58.200 0.088 0.000 0.963 7 S CB 1.135 64.380 63.200 0.075 0.000 1.078 7 S HN 0.361 nan 8.310 nan 0.000 0.477 8 P HA 0.510 nan 4.420 nan 0.000 0.301 8 P C 0.513 177.848 177.300 0.058 0.000 1.309 8 P CA -0.513 62.620 63.100 0.055 0.000 0.782 8 P CB 0.817 32.543 31.700 0.044 0.000 1.282 9 S N -0.987 114.743 115.700 0.050 0.000 2.345 9 S HA 0.002 4.472 4.470 0.000 0.000 0.220 9 S C 1.031 175.663 174.600 0.052 0.000 1.031 9 S CA 1.399 59.626 58.200 0.045 0.000 0.996 9 S CB -0.451 62.774 63.200 0.041 0.000 0.882 9 S HN 0.758 nan 8.310 nan 0.000 0.445 10 S N -0.158 115.578 115.700 0.060 0.000 2.634 10 S HA 0.810 5.280 4.470 0.000 0.000 0.296 10 S C -1.060 173.585 174.600 0.075 0.000 1.104 10 S CA -0.866 57.381 58.200 0.077 0.000 0.920 10 S CB 2.164 65.412 63.200 0.080 0.000 1.111 10 S HN 0.353 nan 8.310 nan 0.000 0.493 11 L N 0.253 121.531 121.223 0.092 0.000 2.612 11 L HA 0.795 5.135 4.340 0.000 0.000 0.256 11 L C -1.354 175.580 176.870 0.107 0.000 0.949 11 L CA -0.054 54.835 54.840 0.081 0.000 0.867 11 L CB 1.924 44.018 42.059 0.058 0.000 1.417 11 L HN 1.121 nan 8.230 nan 0.000 0.414 12 S N 2.778 118.536 115.700 0.096 0.000 2.538 12 S HA 1.030 5.500 4.470 0.000 0.000 0.288 12 S C -0.719 173.929 174.600 0.080 0.000 1.108 12 S CA 0.018 58.286 58.200 0.113 0.000 0.971 12 S CB 1.744 65.031 63.200 0.144 0.000 1.041 12 S HN 1.571 nan 8.310 nan 0.000 0.483 13 A N 2.001 124.863 122.820 0.069 0.000 2.515 13 A HA 0.869 5.189 4.320 0.000 0.000 0.296 13 A C 0.093 177.691 177.584 0.023 0.000 1.094 13 A CA -0.803 51.256 52.037 0.036 0.000 0.718 13 A CB 1.447 20.454 19.000 0.012 0.000 1.307 13 A HN 0.825 nan 8.150 nan 0.000 0.408 14 S N -0.772 114.932 115.700 0.006 0.000 2.606 14 S HA 0.384 4.854 4.470 0.000 0.000 0.257 14 S C 0.255 174.839 174.600 -0.026 0.000 1.327 14 S CA -0.307 57.885 58.200 -0.014 0.000 0.984 14 S CB 0.518 63.710 63.200 -0.013 0.000 0.941 14 S HN 0.764 nan 8.310 nan 0.000 0.576 15 V N 1.458 121.348 119.914 -0.039 0.000 2.488 15 V HA 0.547 4.667 4.120 0.000 0.000 0.277 15 V C 1.293 177.363 176.094 -0.041 0.000 1.046 15 V CA 0.412 62.688 62.300 -0.041 0.000 0.986 15 V CB -0.090 31.704 31.823 -0.048 0.000 0.989 15 V HN 1.219 nan 8.190 nan 0.000 0.475 16 G N 3.291 112.062 108.800 -0.049 0.000 2.157 16 G HA2 -0.179 3.781 3.960 0.000 0.000 0.239 16 G HA3 -0.179 3.781 3.960 0.000 0.000 0.239 16 G C -0.172 174.694 174.900 -0.057 0.000 0.982 16 G CA -0.017 45.050 45.100 -0.055 0.000 0.650 16 G HN 0.702 nan 8.290 nan 0.000 0.527 17 D N -0.287 120.081 120.400 -0.053 0.000 2.358 17 D HA 0.519 5.159 4.640 0.000 0.000 0.244 17 D C 0.895 177.151 176.300 -0.074 0.000 1.163 17 D CA -0.217 53.752 54.000 -0.052 0.000 0.945 17 D CB 0.465 41.242 40.800 -0.039 0.000 1.152 17 D HN 0.281 nan 8.370 nan 0.000 0.451 18 R N 0.134 120.591 120.500 -0.071 0.000 2.265 18 R HA 0.462 4.802 4.340 0.000 0.000 0.314 18 R C -1.052 175.194 176.300 -0.090 0.000 1.053 18 R CA -0.436 55.610 56.100 -0.091 0.000 0.931 18 R CB 0.712 30.965 30.300 -0.079 0.000 1.024 18 R HN 0.127 nan 8.270 nan 0.000 0.457 19 V N 3.572 123.412 119.914 -0.123 0.000 2.417 19 V HA 0.351 4.471 4.120 0.000 0.000 0.291 19 V C -0.579 175.425 176.094 -0.149 0.000 1.024 19 V CA -0.477 61.748 62.300 -0.124 0.000 0.861 19 V CB 2.185 33.924 31.823 -0.139 0.000 0.985 19 V HN 0.849 nan 8.190 nan 0.000 0.436 20 T N 5.996 120.481 114.554 -0.115 0.000 2.791 20 T HA 0.654 5.004 4.350 0.000 0.000 0.288 20 T C -0.441 174.196 174.700 -0.104 0.000 0.999 20 T CA -0.226 61.804 62.100 -0.117 0.000 0.952 20 T CB 0.909 69.735 68.868 -0.070 0.000 0.938 20 T HN 0.340 nan 8.240 nan 0.000 0.444 21 I N 3.316 123.786 120.570 -0.166 0.000 2.354 21 I HA 0.424 4.594 4.170 0.000 0.000 0.292 21 I C 0.884 177.020 176.117 0.031 0.000 0.989 21 I CA -0.727 60.522 61.300 -0.086 0.000 1.188 21 I CB 1.807 39.716 38.000 -0.151 0.000 1.342 21 I HN 0.655 nan 8.210 nan 0.000 0.457 22 T N 3.491 118.139 114.554 0.156 0.000 2.902 22 T HA 0.543 4.893 4.350 0.000 0.000 0.283 22 T C -0.768 174.149 174.700 0.361 0.000 1.009 22 T CA -0.570 61.673 62.100 0.238 0.000 1.051 22 T CB 1.603 70.549 68.868 0.131 0.000 0.999 22 T HN 0.704 nan 8.240 nan 0.000 0.474 23 c N 4.270 123.102 118.600 0.387 0.000 2.481 23 c HA 0.744 5.314 4.570 0.000 0.000 0.324 23 c C -0.550 173.673 174.090 0.221 0.000 1.170 23 c CA -0.713 55.784 56.329 0.281 0.000 1.361 23 c CB 0.772 43.383 42.510 0.169 0.000 1.977 23 c HN 1.097 nan 8.230 nan 0.000 0.459 24 R N 4.316 124.900 120.500 0.140 0.000 2.435 24 R HA 0.648 4.988 4.340 0.000 0.000 0.308 24 R C -0.678 175.672 176.300 0.083 0.000 0.975 24 R CA -0.063 56.094 56.100 0.095 0.000 0.867 24 R CB 1.444 31.785 30.300 0.067 0.000 1.171 24 R HN 0.902 nan 8.270 nan 0.000 0.470 25 A N 2.451 125.326 122.820 0.092 0.000 2.274 25 A HA 0.219 4.539 4.320 0.000 0.000 0.309 25 A C 1.198 178.811 177.584 0.048 0.000 1.226 25 A CA -0.313 51.774 52.037 0.083 0.000 0.853 25 A CB 1.023 20.108 19.000 0.141 0.000 1.146 25 A HN 0.903 nan 8.150 nan 0.000 0.518 26 S N 1.920 117.643 115.700 0.037 0.000 2.440 26 S HA -0.127 4.343 4.470 0.000 0.000 0.238 26 S C 0.725 175.338 174.600 0.022 0.000 1.010 26 S CA 1.432 59.647 58.200 0.026 0.000 0.972 26 S CB -0.417 62.797 63.200 0.023 0.000 0.774 26 S HN 0.856 nan 8.310 nan 0.000 0.501 27 Q N -0.565 119.252 119.800 0.028 0.000 2.605 27 Q HA 0.653 4.993 4.340 0.000 0.000 0.296 27 Q C -0.842 175.181 176.000 0.038 0.000 1.056 27 Q CA -1.076 54.742 55.803 0.025 0.000 0.778 27 Q CB 1.456 30.205 28.738 0.019 0.000 1.497 27 Q HN 0.003 nan 8.270 nan 0.000 0.443 28 V N 1.317 121.250 119.914 0.032 0.000 2.788 28 V HA -0.055 4.065 4.120 0.000 0.000 0.307 28 V C 0.016 176.150 176.094 0.067 0.000 1.069 28 V CA 0.418 62.746 62.300 0.047 0.000 1.173 28 V CB 0.323 32.165 31.823 0.031 0.000 0.925 28 V HN 0.670 nan 8.190 nan 0.000 0.492 29 I N 6.380 127.020 120.570 0.116 0.000 3.569 29 I HA 0.355 4.525 4.170 0.000 0.000 0.334 29 I C 1.040 177.207 176.117 0.083 0.000 1.570 29 I CA 0.029 61.390 61.300 0.102 0.000 1.082 29 I CB -1.034 37.054 38.000 0.147 0.000 1.323 29 I HN 0.785 nan 8.210 nan 0.000 0.489 30 R N 0.731 121.278 120.500 0.077 0.000 3.488 30 R HA -0.296 4.044 4.340 0.000 0.000 0.590 30 R C 1.151 177.528 176.300 0.127 0.000 0.241 30 R CA 2.346 58.491 56.100 0.075 0.000 1.822 30 R CB -0.446 29.877 30.300 0.039 0.000 0.845 30 R HN 0.256 nan 8.270 nan 0.000 0.628 31 R N 0.021 120.570 120.500 0.081 0.000 2.613 31 R HA 0.175 4.515 4.340 0.000 0.000 0.361 31 R C -0.663 175.598 176.300 -0.065 0.000 1.072 31 R CA 0.433 56.587 56.100 0.090 0.000 1.089 31 R CB 0.665 31.027 30.300 0.103 0.000 1.343 31 R HN 0.417 nan 8.270 nan 0.000 0.571 32 S N 1.197 116.847 115.700 -0.083 0.000 3.729 32 S HA 0.249 4.719 4.470 0.000 0.000 0.235 32 S C -0.266 174.184 174.600 -0.250 0.000 1.367 32 S CA -0.500 57.624 58.200 -0.126 0.000 0.907 32 S CB 0.306 63.465 63.200 -0.067 0.000 1.471 32 S HN 0.232 nan 8.310 nan 0.000 0.476 33 L N 2.339 123.315 121.223 -0.412 0.000 2.385 33 L HA 0.871 5.211 4.340 0.000 0.000 0.273 33 L C -0.602 176.015 176.870 -0.422 0.000 0.990 33 L CA -0.514 54.001 54.840 -0.542 0.000 0.821 33 L CB 1.709 43.161 42.059 -1.011 0.000 1.279 33 L HN 0.547 nan 8.230 nan 0.000 0.412 34 A N 3.667 126.260 122.820 -0.378 0.000 2.384 34 A HA 0.740 5.060 4.320 0.000 0.000 0.312 34 A C -2.116 175.211 177.584 -0.428 0.000 1.113 34 A CA -0.472 51.380 52.037 -0.308 0.000 0.779 34 A CB 0.937 19.787 19.000 -0.249 0.000 1.307 34 A HN 0.781 nan 8.150 nan 0.000 0.436 35 W N 0.617 121.754 121.300 -0.271 0.000 2.471 35 W HA 0.621 5.281 4.660 0.000 0.000 0.318 35 W C -1.220 175.151 176.519 -0.246 0.000 1.034 35 W CA 0.089 57.364 57.345 -0.117 0.000 1.224 35 W CB 1.444 30.892 29.460 -0.020 0.000 1.335 35 W HN 0.614 nan 8.180 nan 0.000 0.452 36 Y N 1.614 122.148 120.300 0.389 0.000 2.446 36 Y HA 0.349 4.899 4.550 0.000 0.000 0.338 36 Y C 0.179 176.203 175.900 0.207 0.000 1.055 36 Y CA -1.234 57.007 58.100 0.235 0.000 1.101 36 Y CB 1.803 40.361 38.460 0.163 0.000 1.221 36 Y HN 0.310 nan 8.280 nan 0.000 0.460 37 Q N 3.220 123.095 119.800 0.124 0.000 2.316 37 Q HA 0.377 4.717 4.340 0.000 0.000 0.264 37 Q C -1.470 174.432 176.000 -0.163 0.000 0.987 37 Q CA -0.886 54.759 55.803 -0.263 0.000 0.852 37 Q CB 1.782 30.273 28.738 -0.413 0.000 1.287 37 Q HN 0.800 nan 8.270 nan 0.000 0.448 38 Q N 3.607 123.291 119.800 -0.192 0.000 2.309 38 Q HA 0.370 4.710 4.340 0.000 0.000 0.270 38 Q C -1.530 174.358 176.000 -0.187 0.000 1.023 38 Q CA -0.658 55.065 55.803 -0.133 0.000 0.758 38 Q CB 1.541 30.228 28.738 -0.085 0.000 1.247 38 Q HN 0.543 nan 8.270 nan 0.000 0.455 39 K N 3.807 124.107 120.400 -0.167 0.000 2.118 39 K HA 0.400 4.720 4.320 0.000 0.000 0.264 39 K C -2.471 174.065 176.600 -0.107 0.000 1.000 39 K CA -1.925 54.257 56.287 -0.176 0.000 0.929 39 K CB 0.932 33.364 32.500 -0.113 0.000 1.021 39 K HN 0.432 nan 8.250 nan 0.000 0.463 40 P HA -0.116 nan 4.420 nan 0.000 0.252 40 P C 0.075 177.373 177.300 -0.003 0.000 1.147 40 P CA 1.332 64.430 63.100 -0.004 0.000 0.779 40 P CB -0.008 31.740 31.700 0.080 0.000 0.733 41 G N 2.103 110.894 108.800 -0.015 0.000 2.198 41 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 41 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 41 G C 0.050 174.931 174.900 -0.031 0.000 1.025 41 G CA -0.037 45.052 45.100 -0.018 0.000 0.769 41 G HN 0.525 nan 8.290 nan 0.000 0.507 42 K N -0.570 119.802 120.400 -0.047 0.000 2.400 42 K HA 0.780 5.100 4.320 0.000 0.000 0.246 42 K C 0.489 177.040 176.600 -0.081 0.000 0.995 42 K CA -0.293 55.962 56.287 -0.054 0.000 0.840 42 K CB 2.088 34.561 32.500 -0.045 0.000 1.293 42 K HN 0.506 nan 8.250 nan 0.000 0.445 43 A N 2.012 124.782 122.820 -0.084 0.000 2.386 43 A HA 0.372 4.692 4.320 0.000 0.000 0.246 43 A C -2.187 175.330 177.584 -0.111 0.000 1.089 43 A CA -0.761 51.208 52.037 -0.114 0.000 0.790 43 A CB -0.701 18.241 19.000 -0.097 0.000 1.042 43 A HN 0.349 nan 8.150 nan 0.000 0.497 44 P HA 0.296 nan 4.420 nan 0.000 0.272 44 P C -0.750 176.566 177.300 0.027 0.000 1.240 44 P CA -0.278 62.767 63.100 -0.092 0.000 0.791 44 P CB 0.458 32.035 31.700 -0.205 0.000 0.978 45 K N 1.622 122.077 120.400 0.093 0.000 2.413 45 K HA 0.370 4.690 4.320 0.000 0.000 0.257 45 K C -0.884 175.812 176.600 0.161 0.000 0.946 45 K CA -0.996 55.348 56.287 0.095 0.000 0.823 45 K CB 0.796 33.293 32.500 -0.004 0.000 1.109 45 K HN 0.313 nan 8.250 nan 0.000 0.427 46 L N 5.869 127.192 121.223 0.166 0.000 2.462 46 L HA 0.103 4.443 4.340 0.000 0.000 0.272 46 L C -0.092 176.732 176.870 -0.077 0.000 1.166 46 L CA 0.579 55.384 54.840 -0.059 0.000 0.880 46 L CB 0.355 42.390 42.059 -0.039 0.000 1.142 46 L HN 0.869 nan 8.230 nan 0.000 0.473 47 L N 4.774 125.926 121.223 -0.119 0.000 2.453 47 L HA 0.341 4.681 4.340 0.000 0.000 0.190 47 L C 0.128 176.986 176.870 -0.019 0.000 1.093 47 L CA 0.050 54.822 54.840 -0.115 0.000 0.834 47 L CB 0.130 42.074 42.059 -0.192 0.000 1.090 47 L HN 0.481 nan 8.230 nan 0.000 0.489 48 I N -0.853 119.738 120.570 0.035 0.000 2.569 48 I HA 0.267 4.437 4.170 0.000 0.000 0.296 48 I C -1.043 175.109 176.117 0.058 0.000 1.028 48 I CA -0.638 60.697 61.300 0.058 0.000 1.082 48 I CB 1.988 40.069 38.000 0.135 0.000 1.264 48 I HN -0.015 nan 8.210 nan 0.000 0.429 49 Y N 3.777 124.039 120.300 -0.063 0.000 2.570 49 Y HA 0.771 5.321 4.550 0.000 0.000 0.345 49 Y C 0.396 176.253 175.900 -0.073 0.000 1.014 49 Y CA -1.640 56.396 58.100 -0.107 0.000 1.063 49 Y CB 1.332 39.730 38.460 -0.104 0.000 1.272 49 Y HN 0.789 nan 8.280 nan 0.000 0.477 50 A N 1.202 124.024 122.820 0.004 0.000 2.745 50 A HA 0.056 4.376 4.320 0.000 0.000 0.296 50 A C 1.569 179.075 177.584 -0.130 0.000 1.500 50 A CA 2.067 54.061 52.037 -0.072 0.000 0.766 50 A CB -2.216 16.772 19.000 -0.021 0.000 1.030 50 A HN 2.817 nan 8.150 nan 0.000 0.489 51 A N -2.696 120.028 122.820 -0.160 0.000 2.070 51 A HA -0.227 4.093 4.320 0.000 0.000 0.231 51 A C 2.381 179.993 177.584 0.046 0.000 0.501 51 A CA 2.964 54.948 52.037 -0.089 0.000 1.119 51 A CB -2.191 16.789 19.000 -0.035 0.000 1.430 51 A HN 2.614 nan 8.150 nan 0.000 0.706 52 S N -1.086 114.590 115.700 -0.040 0.000 2.679 52 S HA 0.241 4.711 4.470 0.000 0.000 0.258 52 S C 0.106 174.624 174.600 -0.137 0.000 1.068 52 S CA 0.514 58.691 58.200 -0.039 0.000 1.115 52 S CB -0.144 63.053 63.200 -0.006 0.000 1.078 52 S HN 0.658 nan 8.310 nan 0.000 0.603 53 N N 2.403 120.914 118.700 -0.315 0.000 2.470 53 N HA 0.247 4.987 4.740 0.000 0.000 0.268 53 N C -1.092 174.159 175.510 -0.433 0.000 1.136 53 N CA -0.271 52.479 53.050 -0.500 0.000 0.961 53 N CB 1.074 38.939 38.487 -1.036 0.000 1.067 53 N HN 0.268 nan 8.380 nan 0.000 0.468 54 L N 2.743 123.852 121.223 -0.191 0.000 2.380 54 L HA 0.268 4.608 4.340 0.000 0.000 0.273 54 L C 0.375 177.281 176.870 0.059 0.000 1.138 54 L CA -0.182 54.631 54.840 -0.045 0.000 0.832 54 L CB 0.476 42.542 42.059 0.012 0.000 1.124 54 L HN 0.554 nan 8.230 nan 0.000 0.454 55 A N 3.465 126.367 122.820 0.136 0.000 2.346 55 A HA 0.412 4.732 4.320 0.000 0.000 0.252 55 A C 0.337 178.000 177.584 0.132 0.000 1.089 55 A CA -0.002 52.171 52.037 0.228 0.000 0.797 55 A CB 0.069 19.157 19.000 0.145 0.000 1.047 55 A HN 0.821 nan 8.150 nan 0.000 0.494 56 S N -0.150 115.615 115.700 0.108 0.000 2.549 56 S HA 0.391 4.861 4.470 0.000 0.000 0.286 56 S C 1.307 175.938 174.600 0.050 0.000 1.314 56 S CA 0.750 58.990 58.200 0.067 0.000 1.062 56 S CB -0.322 62.904 63.200 0.043 0.000 0.865 56 S HN 2.471 nan 8.310 nan 0.000 0.498 57 G N 2.889 111.717 108.800 0.048 0.000 2.321 57 G HA2 -0.193 3.767 3.960 0.000 0.000 0.287 57 G HA3 -0.193 3.767 3.960 0.000 0.000 0.287 57 G C -0.063 174.867 174.900 0.051 0.000 1.018 57 G CA 0.380 45.506 45.100 0.044 0.000 0.855 57 G HN 0.967 nan 8.290 nan 0.000 0.507 58 V N 2.106 122.057 119.914 0.062 0.000 2.417 58 V HA 0.491 4.611 4.120 0.000 0.000 0.291 58 V C -1.214 174.964 176.094 0.140 0.000 1.024 58 V CA -1.614 60.730 62.300 0.073 0.000 0.861 58 V CB 1.905 33.742 31.823 0.024 0.000 0.985 58 V HN 0.277 nan 8.190 nan 0.000 0.436 59 P HA 0.085 nan 4.420 nan 0.000 0.266 59 P C 0.781 178.213 177.300 0.220 0.000 1.195 59 P CA -0.021 63.199 63.100 0.200 0.000 0.768 59 P CB 0.781 32.612 31.700 0.219 0.000 0.838 60 S N 2.805 118.566 115.700 0.101 0.000 2.469 60 S HA -0.178 4.292 4.470 0.000 0.000 0.238 60 S C 1.452 176.056 174.600 0.006 0.000 0.998 60 S CA 0.493 58.728 58.200 0.059 0.000 0.957 60 S CB -0.722 62.492 63.200 0.024 0.000 0.764 60 S HN 0.608 nan 8.310 nan 0.000 0.514 61 R N 0.381 120.834 120.500 -0.078 0.000 2.357 61 R HA 0.108 4.448 4.340 0.000 0.000 0.202 61 R C -0.725 175.330 176.300 -0.409 0.000 1.047 61 R CA 0.361 56.310 56.100 -0.251 0.000 1.034 61 R CB -0.682 29.410 30.300 -0.347 0.000 0.875 61 R HN 0.376 nan 8.270 nan 0.000 0.473 62 F N 1.657 121.581 119.950 -0.043 0.000 2.427 62 F HA 0.313 4.840 4.527 0.000 0.000 0.346 62 F C 0.469 176.223 175.800 -0.077 0.000 1.120 62 F CA -0.623 57.335 58.000 -0.070 0.000 1.033 62 F CB 1.779 40.759 39.000 -0.034 0.000 1.126 62 F HN 0.017 nan 8.300 nan 0.000 0.462 63 S N 1.430 117.163 115.700 0.054 0.000 2.627 63 S HA 0.970 5.440 4.470 0.000 0.000 0.283 63 S C -0.620 173.956 174.600 -0.041 0.000 1.127 63 S CA -0.884 57.319 58.200 0.005 0.000 0.863 63 S CB 1.934 65.123 63.200 -0.019 0.000 1.121 63 S HN 0.882 nan 8.310 nan 0.000 0.479 64 G N 0.220 109.014 108.800 -0.009 0.000 2.591 64 G HA2 0.705 4.665 3.960 0.000 0.000 0.306 64 G HA3 0.705 4.665 3.960 0.000 0.000 0.306 64 G C -0.864 174.085 174.900 0.080 0.000 1.334 64 G CA -0.607 44.515 45.100 0.036 0.000 0.981 64 G HN 1.440 nan 8.290 nan 0.000 0.491 65 S N -0.555 115.234 115.700 0.148 0.000 2.625 65 S HA 0.933 5.403 4.470 0.000 0.000 0.271 65 S C 0.051 174.784 174.600 0.221 0.000 1.161 65 S CA -0.174 58.109 58.200 0.138 0.000 0.820 65 S CB 1.513 64.752 63.200 0.066 0.000 1.137 65 S HN 2.633 nan 8.310 nan 0.000 0.470 66 G N 0.011 108.895 108.800 0.140 0.000 2.730 66 G HA2 0.276 4.236 3.960 0.000 0.000 0.686 66 G HA3 0.276 4.236 3.960 0.000 0.000 0.686 66 G C -0.534 174.396 174.900 0.050 0.000 1.343 66 G CA -0.286 44.851 45.100 0.061 0.000 0.826 66 G HN 1.377 nan 8.290 nan 0.000 0.582 67 S N -0.284 115.323 115.700 -0.154 0.000 2.549 67 S HA 0.934 5.404 4.470 0.000 0.000 0.280 67 S C 0.963 175.357 174.600 -0.344 0.000 1.109 67 S CA 1.369 59.483 58.200 -0.144 0.000 0.905 67 S CB 1.363 64.563 63.200 0.001 0.000 1.081 67 S HN 2.810 nan 8.310 nan 0.000 0.477 68 G N 2.169 110.814 108.800 -0.260 0.000 4.013 68 G HA2 -0.271 3.689 3.960 0.000 0.000 0.255 68 G HA3 -0.271 3.689 3.960 0.000 0.000 0.255 68 G C 0.795 175.572 174.900 -0.205 0.000 1.765 68 G CA 1.178 46.177 45.100 -0.169 0.000 1.396 68 G HN 1.412 nan 8.290 nan 0.000 0.605 69 T N -1.980 112.377 114.554 -0.327 0.000 2.980 69 T HA 0.358 4.708 4.350 0.000 0.000 0.252 69 T C 0.044 174.576 174.700 -0.280 0.000 0.962 69 T CA 0.960 62.947 62.100 -0.188 0.000 0.932 69 T CB 0.759 69.578 68.868 -0.082 0.000 1.188 69 T HN 0.484 nan 8.240 nan 0.000 0.500 70 D N 1.179 121.303 120.400 -0.460 0.000 2.381 70 D HA 0.522 5.162 4.640 0.000 0.000 0.235 70 D C -1.296 174.725 176.300 -0.465 0.000 1.068 70 D CA -0.291 53.536 54.000 -0.288 0.000 0.832 70 D CB 1.454 42.170 40.800 -0.140 0.000 1.101 70 D HN 0.233 nan 8.370 nan 0.000 0.515 71 F N 0.154 120.174 119.950 0.116 0.000 2.594 71 F HA 0.499 5.026 4.527 0.000 0.000 0.335 71 F C 0.711 176.684 175.800 0.288 0.000 1.058 71 F CA -0.598 57.517 58.000 0.190 0.000 0.981 71 F CB 2.389 41.509 39.000 0.199 0.000 1.289 71 F HN -0.054 nan 8.300 nan 0.000 0.490 72 T N 2.316 117.183 114.554 0.521 0.000 3.172 72 T HA 0.318 4.669 4.350 0.000 0.000 0.320 72 T C -1.413 173.248 174.700 -0.065 0.000 1.085 72 T CA -0.504 61.737 62.100 0.235 0.000 1.052 72 T CB 1.175 70.102 68.868 0.098 0.000 1.107 72 T HN 0.415 nan 8.240 nan 0.000 0.458 73 L N 3.286 124.170 121.223 -0.565 0.000 2.307 73 L HA 0.666 5.006 4.340 0.000 0.000 0.282 73 L C -0.487 176.117 176.870 -0.443 0.000 1.051 73 L CA -0.229 54.085 54.840 -0.877 0.000 0.804 73 L CB 1.294 42.357 42.059 -1.659 0.000 1.197 73 L HN 0.649 nan 8.230 nan 0.000 0.431 74 T N 5.727 120.105 114.554 -0.294 0.000 2.963 74 T HA 0.423 4.773 4.350 0.000 0.000 0.328 74 T C -0.065 174.499 174.700 -0.226 0.000 1.048 74 T CA -0.301 61.669 62.100 -0.216 0.000 1.033 74 T CB 0.611 69.392 68.868 -0.146 0.000 1.010 74 T HN 0.336 nan 8.240 nan 0.000 0.469 75 I N 3.280 123.674 120.570 -0.294 0.000 2.436 75 I HA 0.082 4.252 4.170 0.000 0.000 0.289 75 I C 1.863 177.797 176.117 -0.305 0.000 1.083 75 I CA -0.175 60.864 61.300 -0.436 0.000 1.372 75 I CB 1.106 38.843 38.000 -0.438 0.000 1.408 75 I HN 0.697 nan 8.210 nan 0.000 0.516 76 S N 3.876 119.400 115.700 -0.293 0.000 2.335 76 S HA -0.096 4.374 4.470 0.000 0.000 0.217 76 S C 1.079 175.581 174.600 -0.163 0.000 1.032 76 S CA 0.637 58.724 58.200 -0.189 0.000 0.985 76 S CB 0.067 63.175 63.200 -0.154 0.000 0.896 76 S HN 0.596 nan 8.310 nan 0.000 0.445 77 S N 1.333 116.924 115.700 -0.181 0.000 2.622 77 S HA 0.532 5.002 4.470 0.000 0.000 0.283 77 S C -0.659 173.853 174.600 -0.147 0.000 1.197 77 S CA -0.918 57.201 58.200 -0.134 0.000 1.146 77 S CB 0.183 63.322 63.200 -0.102 0.000 1.007 77 S HN 0.521 nan 8.310 nan 0.000 0.478 78 L N 4.641 125.788 121.223 -0.127 0.000 2.506 78 L HA 0.346 4.686 4.340 0.000 0.000 0.281 78 L C 0.038 176.871 176.870 -0.061 0.000 1.228 78 L CA 1.293 56.071 54.840 -0.103 0.000 0.850 78 L CB 0.506 42.526 42.059 -0.065 0.000 1.110 78 L HN 0.769 nan 8.230 nan 0.000 0.496 79 Q N 4.999 124.784 119.800 -0.025 0.000 2.451 79 Q HA 0.393 4.733 4.340 0.000 0.000 0.281 79 Q C -1.854 174.172 176.000 0.043 0.000 1.099 79 Q CA -1.554 54.250 55.803 0.001 0.000 0.806 79 Q CB 2.235 30.973 28.738 -0.000 0.000 1.419 79 Q HN 0.430 nan 8.270 nan 0.000 0.427 80 P HA -0.238 nan 4.420 nan 0.000 0.218 80 P C 0.458 177.814 177.300 0.094 0.000 1.146 80 P CA 1.558 64.672 63.100 0.022 0.000 0.813 80 P CB 0.321 32.011 31.700 -0.016 0.000 0.778 81 E N -0.671 119.599 120.200 0.116 0.000 2.451 81 E HA 0.004 4.354 4.350 0.000 0.000 0.194 81 E C 0.223 176.950 176.600 0.212 0.000 1.027 81 E CA 0.110 56.609 56.400 0.165 0.000 0.914 81 E CB -0.462 29.308 29.700 0.117 0.000 1.054 81 E HN 0.107 nan 8.360 nan 0.000 0.461 82 D N 0.707 121.249 120.400 0.237 0.000 2.350 82 D HA 0.037 4.677 4.640 0.000 0.000 0.213 82 D C 0.198 176.715 176.300 0.362 0.000 1.031 82 D CA -0.153 54.042 54.000 0.325 0.000 0.861 82 D CB -0.287 40.669 40.800 0.260 0.000 0.926 82 D HN 0.253 nan 8.370 nan 0.000 0.520 83 F N 1.998 122.045 119.950 0.161 0.000 2.602 83 F HA 0.322 4.849 4.527 0.000 0.000 0.385 83 F C 0.020 175.895 175.800 0.126 0.000 1.063 83 F CA -0.371 57.715 58.000 0.143 0.000 1.233 83 F CB 0.291 39.327 39.000 0.060 0.000 1.067 83 F HN -0.029 nan 8.300 nan 0.000 0.564 84 A N 3.602 126.065 122.820 -0.595 0.000 2.452 84 A HA 0.523 4.843 4.320 0.000 0.000 0.294 84 A C -0.867 176.542 177.584 -0.293 0.000 1.010 84 A CA -0.741 50.925 52.037 -0.620 0.000 0.613 84 A CB 0.317 18.981 19.000 -0.560 0.000 1.363 84 A HN 0.685 nan 8.150 nan 0.000 0.463 85 T N 0.970 115.379 114.554 -0.241 0.000 2.875 85 T HA 0.627 4.977 4.350 0.000 0.000 0.284 85 T C -1.173 173.460 174.700 -0.112 0.000 0.995 85 T CA 0.391 62.456 62.100 -0.059 0.000 1.060 85 T CB 0.302 69.183 68.868 0.022 0.000 0.967 85 T HN 0.359 nan 8.240 nan 0.000 0.476 86 Y N 1.155 121.479 120.300 0.040 0.000 2.409 86 Y HA 0.567 5.117 4.550 0.000 0.000 0.339 86 Y C -0.509 175.491 175.900 0.167 0.000 1.033 86 Y CA -0.957 57.268 58.100 0.209 0.000 1.094 86 Y CB 1.340 39.924 38.460 0.207 0.000 1.210 86 Y HN 0.594 nan 8.280 nan 0.000 0.456 87 Y N 1.174 121.770 120.300 0.493 0.000 2.512 87 Y HA 0.558 5.108 4.550 0.000 0.000 0.348 87 Y C -0.107 175.987 175.900 0.323 0.000 0.990 87 Y CA -1.217 57.119 58.100 0.394 0.000 1.033 87 Y CB 1.636 40.295 38.460 0.331 0.000 1.259 87 Y HN 0.774 nan 8.280 nan 0.000 0.461 88 c N 1.541 120.177 118.600 0.060 0.000 2.399 88 c HA 0.851 5.421 4.570 0.000 0.000 0.348 88 c C -0.785 173.203 174.090 -0.170 0.000 1.183 88 c CA -0.576 55.444 56.329 -0.514 0.000 2.023 88 c CB 1.509 43.276 42.510 -1.238 0.000 2.361 88 c HN 0.887 nan 8.230 nan 0.000 0.521 89 Q N 1.645 121.236 119.800 -0.349 0.000 2.295 89 Q HA 0.300 4.640 4.340 0.000 0.000 0.268 89 Q C -1.803 173.953 176.000 -0.407 0.000 1.010 89 Q CA -0.060 55.452 55.803 -0.485 0.000 0.856 89 Q CB 2.131 30.372 28.738 -0.829 0.000 1.349 89 Q HN 0.971 nan 8.270 nan 0.000 0.412 90 Q N 2.403 121.990 119.800 -0.354 0.000 2.257 90 Q HA 0.361 4.701 4.340 0.000 0.000 0.255 90 Q C -1.028 174.846 176.000 -0.211 0.000 0.920 90 Q CA 0.011 55.665 55.803 -0.249 0.000 0.927 90 Q CB 1.738 30.380 28.738 -0.161 0.000 1.229 90 Q HN 0.743 nan 8.270 nan 0.000 0.433 91 S N 3.557 119.162 115.700 -0.159 0.000 2.523 91 S HA 0.036 4.506 4.470 0.000 0.000 0.217 91 S C 1.113 175.669 174.600 -0.074 0.000 0.996 91 S CA -0.285 57.847 58.200 -0.113 0.000 0.921 91 S CB 0.125 63.272 63.200 -0.089 0.000 0.829 91 S HN 0.690 nan 8.310 nan 0.000 0.495 92 N N 1.813 120.473 118.700 -0.066 0.000 2.188 92 N HA -0.045 4.695 4.740 0.000 0.000 0.184 92 N C -0.527 174.967 175.510 -0.027 0.000 1.018 92 N CA 1.043 54.071 53.050 -0.036 0.000 0.858 92 N CB 0.338 38.813 38.487 -0.020 0.000 0.989 92 N HN 0.235 nan 8.380 nan 0.000 0.426 93 T N -0.121 114.414 114.554 -0.032 0.000 3.143 93 T HA 0.086 4.436 4.350 0.000 0.000 0.312 93 T C -0.791 173.894 174.700 -0.024 0.000 0.986 93 T CA -0.593 61.495 62.100 -0.021 0.000 1.024 93 T CB 1.983 70.844 68.868 -0.012 0.000 1.030 93 T HN -0.027 nan 8.240 nan 0.000 0.448 94 S N 3.973 119.661 115.700 -0.020 0.000 2.563 94 S HA 0.217 4.687 4.470 0.000 0.000 0.294 94 S C -2.138 172.457 174.600 -0.008 0.000 1.279 94 S CA -0.564 57.627 58.200 -0.015 0.000 1.069 94 S CB -0.159 63.035 63.200 -0.011 0.000 0.828 94 S HN 0.376 nan 8.310 nan 0.000 0.497 95 P HA 0.347 nan 4.420 nan 0.000 0.284 95 P C -0.940 176.351 177.300 -0.014 0.000 1.258 95 P CA -0.691 62.408 63.100 -0.002 0.000 0.824 95 P CB 0.436 32.143 31.700 0.012 0.000 1.038 96 L N 2.019 123.229 121.223 -0.021 0.000 2.385 96 L HA 0.253 4.593 4.340 0.000 0.000 0.281 96 L C 0.619 177.454 176.870 -0.059 0.000 1.106 96 L CA -0.045 54.747 54.840 -0.079 0.000 0.856 96 L CB -0.345 41.653 42.059 -0.101 0.000 1.186 96 L HN 0.460 nan 8.230 nan 0.000 0.453 97 T N -0.484 114.008 114.554 -0.103 0.000 2.895 97 T HA 0.673 5.023 4.350 0.000 0.000 0.283 97 T C -0.408 174.221 174.700 -0.118 0.000 1.014 97 T CA -0.647 61.454 62.100 0.002 0.000 1.037 97 T CB 1.555 70.436 68.868 0.021 0.000 1.006 97 T HN 0.073 nan 8.240 nan 0.000 0.468 98 F N 0.306 120.264 119.950 0.012 0.000 2.523 98 F HA 0.680 5.207 4.527 0.000 0.000 0.329 98 F C 1.329 177.170 175.800 0.069 0.000 1.061 98 F CA -0.783 57.246 58.000 0.048 0.000 0.967 98 F CB 0.983 40.038 39.000 0.091 0.000 1.218 98 F HN 0.952 nan 8.300 nan 0.000 0.480 99 G N 0.155 109.108 108.800 0.255 0.000 2.716 99 G HA2 0.265 4.225 3.960 0.000 0.000 0.251 99 G HA3 0.265 4.225 3.960 0.000 0.000 0.251 99 G C 0.187 175.209 174.900 0.202 0.000 1.224 99 G CA -0.410 44.792 45.100 0.170 0.000 0.891 99 G HN 0.679 nan 8.290 nan 0.000 0.561 100 Q N -0.860 118.998 119.800 0.098 0.000 2.389 100 Q HA 0.409 4.750 4.340 0.000 0.000 0.204 100 Q C 1.054 176.994 176.000 -0.100 0.000 0.944 100 Q CA 0.402 56.244 55.803 0.064 0.000 0.908 100 Q CB -0.092 28.678 28.738 0.053 0.000 1.002 100 Q HN 1.605 nan 8.270 nan 0.000 0.493 101 G N -0.711 107.963 108.800 -0.211 0.000 2.576 101 G HA2 0.052 4.012 3.960 0.000 0.000 0.686 101 G HA3 0.052 4.012 3.960 0.000 0.000 0.686 101 G C -0.910 173.889 174.900 -0.169 0.000 1.242 101 G CA -0.568 44.238 45.100 -0.489 0.000 0.819 101 G HN 0.045 nan 8.290 nan 0.000 0.655 102 T N 2.101 116.605 114.554 -0.084 0.000 2.977 102 T HA 0.417 4.767 4.350 0.000 0.000 0.346 102 T C 0.309 175.080 174.700 0.118 0.000 1.140 102 T CA -0.595 61.544 62.100 0.064 0.000 1.040 102 T CB 1.010 69.960 68.868 0.138 0.000 1.046 102 T HN 0.555 nan 8.240 nan 0.000 0.494 103 K N 3.118 123.569 120.400 0.085 0.000 2.228 103 K HA 0.303 4.623 4.320 0.000 0.000 0.284 103 K C 0.074 176.782 176.600 0.179 0.000 1.088 103 K CA -0.303 56.056 56.287 0.119 0.000 0.941 103 K CB 0.234 32.799 32.500 0.109 0.000 1.158 103 K HN 0.361 nan 8.250 nan 0.000 0.438 104 V N 2.947 123.003 119.914 0.236 0.000 2.775 104 V HA 0.098 4.218 4.120 0.000 0.000 0.299 104 V C 0.534 176.834 176.094 0.344 0.000 1.062 104 V CA -0.004 62.444 62.300 0.247 0.000 1.063 104 V CB 1.067 33.047 31.823 0.263 0.000 0.994 104 V HN 0.644 nan 8.190 nan 0.000 0.483 105 E N 2.549 122.925 120.200 0.292 0.000 2.340 105 E HA 0.479 4.829 4.350 0.000 0.000 0.273 105 E C -1.410 175.306 176.600 0.193 0.000 0.891 105 E CA -0.730 55.851 56.400 0.301 0.000 0.757 105 E CB 2.642 32.495 29.700 0.256 0.000 1.231 105 E HN 0.323 nan 8.360 nan 0.000 0.439 106 I N 1.563 122.200 120.570 0.111 0.000 2.428 106 I HA 0.297 4.467 4.170 0.000 0.000 0.296 106 I C 0.413 176.531 176.117 0.001 0.000 0.985 106 I CA -0.579 60.734 61.300 0.022 0.000 1.260 106 I CB 0.816 38.777 38.000 -0.066 0.000 1.389 106 I HN 0.205 nan 8.210 nan 0.000 0.484 107 K N 5.845 126.229 120.400 -0.026 0.000 2.281 107 K HA 0.433 4.753 4.320 0.000 0.000 0.272 107 K C -0.229 176.229 176.600 -0.237 0.000 1.048 107 K CA -0.555 55.705 56.287 -0.045 0.000 0.898 107 K CB 1.404 33.933 32.500 0.048 0.000 1.128 107 K HN 0.602 nan 8.250 nan 0.000 0.460 108 R N -0.018 120.124 120.500 -0.597 0.000 2.923 108 R HA 0.387 4.727 4.340 0.000 0.000 0.252 108 R C -0.102 176.010 176.300 -0.314 0.000 1.130 108 R CA -0.865 54.950 56.100 -0.476 0.000 1.043 108 R CB 0.209 30.177 30.300 -0.554 0.000 1.205 108 R HN 0.410 nan 8.270 nan 0.000 0.495 109 T N -1.261 113.205 114.554 -0.145 0.000 2.856 109 T HA 0.219 4.569 4.350 0.000 0.000 0.306 109 T C 0.461 175.215 174.700 0.091 0.000 1.062 109 T CA -0.805 61.291 62.100 -0.008 0.000 1.083 109 T CB 0.651 69.517 68.868 -0.002 0.000 0.984 109 T HN 0.336 nan 8.240 nan 0.000 0.542 110 V N 1.888 121.898 119.914 0.160 0.000 2.599 110 V HA 0.483 4.603 4.120 0.000 0.000 0.300 110 V C 0.770 176.991 176.094 0.210 0.000 1.034 110 V CA 0.032 62.477 62.300 0.240 0.000 1.115 110 V CB -0.451 31.473 31.823 0.169 0.000 0.934 110 V HN 1.249 nan 8.190 nan 0.000 0.485 111 A N 4.325 127.321 122.820 0.294 0.000 2.398 111 A HA 0.836 5.157 4.320 0.000 0.000 0.301 111 A C -0.079 177.631 177.584 0.209 0.000 1.041 111 A CA -0.256 51.907 52.037 0.211 0.000 0.711 111 A CB 1.398 20.490 19.000 0.153 0.000 1.240 111 A HN 1.384 nan 8.150 nan 0.000 0.420 112 A N 4.041 126.934 122.820 0.122 0.000 2.440 112 A HA 0.669 4.989 4.320 0.000 0.000 0.251 112 A C -2.149 175.424 177.584 -0.018 0.000 1.089 112 A CA -1.110 50.947 52.037 0.035 0.000 0.779 112 A CB -0.397 18.623 19.000 0.034 0.000 1.022 112 A HN 0.599 nan 8.150 nan 0.000 0.492 113 P HA 0.214 nan 4.420 nan 0.000 0.275 113 P C -0.412 176.835 177.300 -0.088 0.000 1.228 113 P CA -0.203 62.865 63.100 -0.052 0.000 0.786 113 P CB 0.947 32.495 31.700 -0.255 0.000 0.927 114 S N 0.660 116.334 115.700 -0.044 0.000 2.565 114 S HA 0.323 4.793 4.470 0.000 0.000 0.274 114 S C 0.134 174.521 174.600 -0.355 0.000 1.309 114 S CA -0.512 57.561 58.200 -0.211 0.000 1.043 114 S CB 0.510 63.651 63.200 -0.099 0.000 0.939 114 S HN 0.226 nan 8.310 nan 0.000 0.504 115 V N 4.142 123.691 119.914 -0.608 0.000 2.448 115 V HA 0.579 4.699 4.120 0.000 0.000 0.295 115 V C -1.137 174.493 176.094 -0.774 0.000 1.025 115 V CA -0.547 61.455 62.300 -0.496 0.000 0.859 115 V CB 0.866 32.504 31.823 -0.307 0.000 0.988 115 V HN 0.773 nan 8.190 nan 0.000 0.431 116 F N 4.751 124.653 119.950 -0.080 0.000 2.547 116 F HA 0.651 5.178 4.527 0.000 0.000 0.316 116 F C -0.316 175.349 175.800 -0.225 0.000 1.121 116 F CA -0.638 57.249 58.000 -0.190 0.000 0.911 116 F CB 1.960 40.817 39.000 -0.238 0.000 1.179 116 F HN 0.347 nan 8.300 nan 0.000 0.443 117 I N 3.329 123.836 120.570 -0.105 0.000 2.378 117 I HA 0.564 4.734 4.170 0.000 0.000 0.291 117 I C -1.649 174.383 176.117 -0.142 0.000 0.992 117 I CA -0.412 60.892 61.300 0.005 0.000 1.154 117 I CB 0.649 38.743 38.000 0.156 0.000 1.315 117 I HN 0.407 nan 8.210 nan 0.000 0.448 118 F N 8.974 129.037 119.950 0.189 0.000 2.411 118 F HA 0.559 5.086 4.527 0.000 0.000 0.352 118 F C -1.984 173.803 175.800 -0.021 0.000 1.123 118 F CA -2.160 55.868 58.000 0.048 0.000 1.044 118 F CB 0.970 40.001 39.000 0.050 0.000 1.135 118 F HN 0.324 nan 8.300 nan 0.000 0.461 119 P HA 0.184 nan 4.420 nan 0.000 0.272 119 P C -2.670 174.559 177.300 -0.118 0.000 1.240 119 P CA -1.443 61.392 63.100 -0.442 0.000 0.791 119 P CB 0.098 31.270 31.700 -0.881 0.000 0.978 120 P HA 0.043 nan 4.420 nan 0.000 0.269 120 P C 0.414 177.666 177.300 -0.080 0.000 1.215 120 P CA 0.079 63.089 63.100 -0.151 0.000 0.780 120 P CB 0.183 31.690 31.700 -0.321 0.000 0.898 121 S N 0.758 116.419 115.700 -0.064 0.000 2.587 121 S HA -0.008 4.462 4.470 0.000 0.000 0.260 121 S C 0.870 175.460 174.600 -0.017 0.000 1.353 121 S CA 0.243 58.420 58.200 -0.038 0.000 0.995 121 S CB 0.080 63.255 63.200 -0.042 0.000 0.912 121 S HN 0.355 nan 8.310 nan 0.000 0.568 122 D N 0.283 120.679 120.400 -0.007 0.000 2.271 122 D HA 0.105 4.745 4.640 0.000 0.000 0.206 122 D C 1.844 178.145 176.300 0.002 0.000 0.967 122 D CA 0.590 54.594 54.000 0.007 0.000 0.867 122 D CB 0.027 40.832 40.800 0.009 0.000 0.960 122 D HN 0.706 nan 8.370 nan 0.000 0.509 123 E N 0.119 120.314 120.200 -0.007 0.000 2.106 123 E HA -0.177 4.173 4.350 0.000 0.000 0.192 123 E C 1.802 178.395 176.600 -0.012 0.000 0.984 123 E CA 0.594 56.988 56.400 -0.009 0.000 0.806 123 E CB 0.161 29.852 29.700 -0.015 0.000 0.750 123 E HN 0.305 nan 8.360 nan 0.000 0.458 124 Q N 0.068 119.857 119.800 -0.019 0.000 2.083 124 Q HA -0.144 4.196 4.340 0.000 0.000 0.198 124 Q C 2.134 178.125 176.000 -0.016 0.000 0.969 124 Q CA 0.616 56.404 55.803 -0.026 0.000 0.838 124 Q CB 0.113 28.824 28.738 -0.046 0.000 0.900 124 Q HN 0.216 nan 8.270 nan 0.000 0.436 125 L N 1.400 122.622 121.223 -0.002 0.000 2.261 125 L HA -0.182 4.158 4.340 0.000 0.000 0.216 125 L C 2.145 179.027 176.870 0.021 0.000 1.114 125 L CA 1.592 56.446 54.840 0.024 0.000 0.777 125 L CB -0.701 41.395 42.059 0.062 0.000 0.910 125 L HN 0.108 nan 8.230 nan 0.000 0.440 126 K N -0.446 119.961 120.400 0.011 0.000 2.209 126 K HA -0.017 4.303 4.320 0.000 0.000 0.204 126 K C 1.824 178.426 176.600 0.004 0.000 1.048 126 K CA 1.251 57.543 56.287 0.008 0.000 0.940 126 K CB -0.083 32.419 32.500 0.004 0.000 0.729 126 K HN 0.507 nan 8.250 nan 0.000 0.451 127 S N -1.396 114.304 115.700 -0.000 0.000 2.577 127 S HA 0.221 4.691 4.470 0.000 0.000 0.219 127 S C 1.249 175.848 174.600 -0.001 0.000 0.962 127 S CA 0.382 58.580 58.200 -0.003 0.000 0.921 127 S CB 0.500 63.694 63.200 -0.009 0.000 0.789 127 S HN 0.354 nan 8.310 nan 0.000 0.497 128 G N 1.325 110.128 108.800 0.005 0.000 2.199 128 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 128 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 128 G C 0.248 175.152 174.900 0.007 0.000 0.982 128 G CA 0.285 45.392 45.100 0.011 0.000 0.632 128 G HN 1.255 nan 8.290 nan 0.000 0.529 129 T N -1.947 112.601 114.554 -0.010 0.000 2.895 129 T HA 0.829 5.179 4.350 0.000 0.000 0.283 129 T C -0.214 174.446 174.700 -0.066 0.000 1.014 129 T CA 0.384 62.465 62.100 -0.032 0.000 1.037 129 T CB 2.258 71.103 68.868 -0.039 0.000 1.006 129 T HN 1.766 nan 8.240 nan 0.000 0.468 130 A N 2.414 125.165 122.820 -0.116 0.000 2.483 130 A HA 0.646 4.966 4.320 0.000 0.000 0.308 130 A C 0.057 177.459 177.584 -0.304 0.000 1.291 130 A CA -0.747 51.132 52.037 -0.263 0.000 0.774 130 A CB 0.753 19.513 19.000 -0.400 0.000 1.134 130 A HN 0.745 nan 8.150 nan 0.000 0.471 131 S N 1.259 116.814 115.700 -0.242 0.000 2.429 131 S HA 0.520 4.990 4.470 0.000 0.000 0.302 131 S C -0.052 174.433 174.600 -0.192 0.000 1.115 131 S CA -0.340 57.739 58.200 -0.201 0.000 1.095 131 S CB 0.846 63.973 63.200 -0.122 0.000 0.987 131 S HN 0.587 nan 8.310 nan 0.000 0.474 132 V N 4.566 124.349 119.914 -0.217 0.000 2.435 132 V HA 0.525 4.645 4.120 0.000 0.000 0.290 132 V C -0.204 176.006 176.094 0.194 0.000 1.030 132 V CA -0.758 61.524 62.300 -0.030 0.000 0.881 132 V CB 1.525 33.314 31.823 -0.056 0.000 0.983 132 V HN 0.570 nan 8.190 nan 0.000 0.445 133 V N 3.776 123.955 119.914 0.441 0.000 2.417 133 V HA 0.345 4.465 4.120 0.000 0.000 0.291 133 V C -0.109 176.385 176.094 0.666 0.000 1.024 133 V CA -0.431 62.185 62.300 0.527 0.000 0.861 133 V CB 1.671 33.667 31.823 0.289 0.000 0.985 133 V HN 1.051 nan 8.190 nan 0.000 0.436 134 c N 7.249 126.191 118.600 0.569 0.000 2.303 134 c HA 0.612 5.182 4.570 0.000 0.000 0.326 134 c C -0.252 173.982 174.090 0.240 0.000 1.285 134 c CA -0.599 55.853 56.329 0.206 0.000 1.675 134 c CB -0.112 42.211 42.510 -0.312 0.000 2.289 134 c HN 0.902 nan 8.230 nan 0.000 0.512 135 L N 6.838 128.228 121.223 0.278 0.000 2.287 135 L HA 0.590 4.930 4.340 0.000 0.000 0.287 135 L C -1.255 175.746 176.870 0.218 0.000 1.022 135 L CA -0.507 54.522 54.840 0.314 0.000 0.814 135 L CB 1.309 43.668 42.059 0.501 0.000 1.217 135 L HN 0.651 nan 8.230 nan 0.000 0.420 136 L N 5.335 126.670 121.223 0.187 0.000 2.272 136 L HA 0.407 4.747 4.340 0.000 0.000 0.289 136 L C -0.191 176.892 176.870 0.356 0.000 1.032 136 L CA -0.002 54.922 54.840 0.142 0.000 0.810 136 L CB 1.228 43.249 42.059 -0.064 0.000 1.205 136 L HN 0.497 nan 8.230 nan 0.000 0.422 137 N N 3.010 121.904 118.700 0.322 0.000 2.443 137 N HA 0.326 5.066 4.740 0.000 0.000 0.269 137 N C -0.862 174.823 175.510 0.292 0.000 0.985 137 N CA -0.520 52.727 53.050 0.329 0.000 0.921 137 N CB 0.417 39.125 38.487 0.368 0.000 1.195 137 N HN 0.529 nan 8.380 nan 0.000 0.492 138 N N 1.417 120.236 118.700 0.198 0.000 2.699 138 N HA -0.205 4.535 4.740 0.000 0.000 0.257 138 N C -1.255 174.321 175.510 0.110 0.000 1.077 138 N CA 0.648 53.736 53.050 0.063 0.000 0.702 138 N CB -1.483 37.043 38.487 0.066 0.000 0.886 138 N HN 0.432 nan 8.380 nan 0.000 0.549 139 F N -1.570 118.414 119.950 0.058 0.000 2.572 139 F HA 0.861 5.388 4.527 0.000 0.000 0.342 139 F C -0.235 175.713 175.800 0.247 0.000 1.064 139 F CA -1.419 56.592 58.000 0.019 0.000 1.008 139 F CB 1.054 39.889 39.000 -0.274 0.000 1.303 139 F HN 0.023 nan 8.300 nan 0.000 0.492 140 Y N 0.961 121.485 120.300 0.373 0.000 2.436 140 Y HA 0.533 5.083 4.550 0.000 0.000 0.327 140 Y C -3.068 173.131 175.900 0.498 0.000 1.138 140 Y CA -2.035 56.289 58.100 0.374 0.000 1.042 140 Y CB 2.407 40.970 38.460 0.171 0.000 1.302 140 Y HN 0.454 nan 8.280 nan 0.000 0.439 141 P HA 0.387 nan 4.420 nan 0.000 0.301 141 P C 0.082 177.423 177.300 0.068 0.000 1.309 141 P CA -0.481 62.273 63.100 -0.577 0.000 0.782 141 P CB 1.152 32.385 31.700 -0.778 0.000 1.282 142 R N -0.472 119.915 120.500 -0.189 0.000 2.139 142 R HA -0.146 4.194 4.340 0.000 0.000 0.243 142 R C 0.002 176.332 176.300 0.050 0.000 1.145 142 R CA 1.421 57.331 56.100 -0.317 0.000 0.976 142 R CB -0.482 29.317 30.300 -0.835 0.000 0.866 142 R HN 0.449 nan 8.270 nan 0.000 0.449 143 E N 0.122 120.317 120.200 -0.009 0.000 2.292 143 E HA 0.253 4.603 4.350 0.000 0.000 0.265 143 E C -1.161 175.454 176.600 0.025 0.000 1.093 143 E CA 0.465 56.855 56.400 -0.016 0.000 0.922 143 E CB 1.459 31.115 29.700 -0.073 0.000 1.001 143 E HN 0.379 nan 8.360 nan 0.000 0.444 144 A N 3.869 126.694 122.820 0.008 0.000 2.517 144 A HA 0.473 4.793 4.320 0.000 0.000 0.297 144 A C -0.947 176.599 177.584 -0.063 0.000 1.050 144 A CA -0.855 51.155 52.037 -0.046 0.000 0.694 144 A CB 1.249 20.120 19.000 -0.215 0.000 1.277 144 A HN 0.393 nan 8.150 nan 0.000 0.400 145 K N 2.090 122.447 120.400 -0.072 0.000 2.240 145 K HA 0.590 4.910 4.320 0.000 0.000 0.271 145 K C -1.231 175.314 176.600 -0.091 0.000 1.018 145 K CA -0.331 55.919 56.287 -0.060 0.000 0.874 145 K CB 1.173 33.645 32.500 -0.048 0.000 1.098 145 K HN 0.483 nan 8.250 nan 0.000 0.458 146 V N 4.646 124.512 119.914 -0.080 0.000 2.370 146 V HA 0.246 4.367 4.120 0.000 0.000 0.283 146 V C -0.433 175.595 176.094 -0.109 0.000 1.023 146 V CA -0.736 61.481 62.300 -0.138 0.000 0.857 146 V CB 1.240 32.981 31.823 -0.137 0.000 0.985 146 V HN 0.752 nan 8.190 nan 0.000 0.443 147 Q N 3.638 123.342 119.800 -0.160 0.000 2.325 147 Q HA 0.423 4.763 4.340 0.000 0.000 0.270 147 Q C -1.604 174.323 176.000 -0.121 0.000 1.020 147 Q CA -0.528 55.233 55.803 -0.070 0.000 0.785 147 Q CB 1.417 30.134 28.738 -0.035 0.000 1.259 147 Q HN 0.717 nan 8.270 nan 0.000 0.452 148 W N 3.307 124.608 121.300 0.002 0.000 2.287 148 W HA 0.353 5.013 4.660 0.000 0.000 0.313 148 W C 0.045 176.545 176.519 -0.032 0.000 1.267 148 W CA -0.397 56.952 57.345 0.006 0.000 1.201 148 W CB 0.821 30.304 29.460 0.039 0.000 1.196 148 W HN 0.406 nan 8.180 nan 0.000 0.536 149 K N 2.586 123.071 120.400 0.142 0.000 2.562 149 K HA 0.324 4.644 4.320 0.000 0.000 0.206 149 K C -1.126 175.430 176.600 -0.073 0.000 1.033 149 K CA -0.363 55.931 56.287 0.012 0.000 1.029 149 K CB 0.676 33.155 32.500 -0.034 0.000 1.393 149 K HN 0.252 nan 8.250 nan 0.000 0.539 150 V N 3.825 123.657 119.914 -0.137 0.000 2.397 150 V HA 0.009 4.129 4.120 0.000 0.000 0.262 150 V C 0.355 176.182 176.094 -0.444 0.000 1.047 150 V CA -0.062 61.991 62.300 -0.412 0.000 1.003 150 V CB 0.452 32.002 31.823 -0.454 0.000 1.037 150 V HN 0.851 nan 8.190 nan 0.000 0.480 151 D N 4.396 124.557 120.400 -0.398 0.000 2.708 151 D HA -0.236 4.404 4.640 0.000 0.000 0.236 151 D C 0.846 177.036 176.300 -0.184 0.000 1.146 151 D CA 1.226 55.070 54.000 -0.261 0.000 0.662 151 D CB -0.813 39.836 40.800 -0.251 0.000 1.059 151 D HN 0.998 nan 8.370 nan 0.000 0.428 152 N N -2.535 116.073 118.700 -0.154 0.000 2.850 152 N HA -0.232 4.508 4.740 0.000 0.000 0.249 152 N C -0.207 175.244 175.510 -0.098 0.000 1.060 152 N CA 1.098 54.085 53.050 -0.104 0.000 0.825 152 N CB -0.670 37.770 38.487 -0.079 0.000 1.132 152 N HN 0.476 nan 8.380 nan 0.000 0.564 153 A N 0.749 123.490 122.820 -0.132 0.000 2.260 153 A HA 0.596 4.916 4.320 0.000 0.000 0.312 153 A C 0.620 178.168 177.584 -0.060 0.000 1.321 153 A CA -0.697 51.277 52.037 -0.106 0.000 0.928 153 A CB 0.168 19.075 19.000 -0.155 0.000 1.158 153 A HN 0.417 nan 8.150 nan 0.000 0.542 154 L N 0.740 121.947 121.223 -0.027 0.000 2.483 154 L HA 0.342 4.682 4.340 0.000 0.000 0.275 154 L C 0.060 176.944 176.870 0.023 0.000 1.220 154 L CA -0.175 54.670 54.840 0.009 0.000 0.833 154 L CB 0.316 42.378 42.059 0.005 0.000 1.102 154 L HN 0.547 nan 8.230 nan 0.000 0.490 155 Q N 1.648 121.486 119.800 0.064 0.000 2.193 155 Q HA 0.490 4.830 4.340 0.000 0.000 0.246 155 Q C -0.867 175.161 176.000 0.047 0.000 0.959 155 Q CA -0.491 55.349 55.803 0.062 0.000 0.904 155 Q CB 1.872 30.673 28.738 0.105 0.000 1.238 155 Q HN 0.831 nan 8.270 nan 0.000 0.469 156 S N -0.085 115.634 115.700 0.031 0.000 2.745 156 S HA 0.415 4.885 4.470 0.000 0.000 0.283 156 S C 0.171 174.783 174.600 0.020 0.000 1.170 156 S CA -0.112 58.103 58.200 0.025 0.000 1.119 156 S CB 0.718 63.928 63.200 0.016 0.000 1.035 156 S HN 0.821 nan 8.310 nan 0.000 0.483 157 G N 3.676 112.493 108.800 0.029 0.000 2.473 157 G HA2 -0.306 3.654 3.960 0.000 0.000 0.307 157 G HA3 -0.306 3.654 3.960 0.000 0.000 0.307 157 G C 0.468 175.371 174.900 0.005 0.000 0.937 157 G CA 0.991 46.105 45.100 0.023 0.000 0.947 157 G HN 0.887 nan 8.290 nan 0.000 0.513 158 N N -1.288 117.404 118.700 -0.013 0.000 2.205 158 N HA 0.152 4.892 4.740 0.000 0.000 0.201 158 N C 0.528 175.979 175.510 -0.098 0.000 1.128 158 N CA 0.196 53.215 53.050 -0.052 0.000 0.867 158 N CB 0.498 38.946 38.487 -0.065 0.000 0.996 158 N HN 0.416 nan 8.380 nan 0.000 0.503 159 S N 0.303 115.972 115.700 -0.051 0.000 2.501 159 S HA 0.370 4.840 4.470 0.000 0.000 0.301 159 S C -0.732 173.903 174.600 0.058 0.000 1.096 159 S CA -0.850 57.338 58.200 -0.020 0.000 1.063 159 S CB 2.256 65.519 63.200 0.105 0.000 1.042 159 S HN 0.093 nan 8.310 nan 0.000 0.494 160 Q N 1.260 121.103 119.800 0.071 0.000 2.353 160 Q HA 0.437 4.777 4.340 0.000 0.000 0.268 160 Q C -1.007 175.064 176.000 0.117 0.000 1.045 160 Q CA -0.533 55.317 55.803 0.078 0.000 0.811 160 Q CB 2.543 31.308 28.738 0.046 0.000 1.305 160 Q HN 0.720 nan 8.270 nan 0.000 0.447 161 E N 0.806 121.071 120.200 0.108 0.000 2.191 161 E HA 0.480 4.830 4.350 0.000 0.000 0.274 161 E C -0.948 175.710 176.600 0.097 0.000 0.948 161 E CA -0.386 56.084 56.400 0.118 0.000 0.802 161 E CB 1.959 31.724 29.700 0.108 0.000 1.137 161 E HN 0.287 nan 8.360 nan 0.000 0.397 162 S N 1.108 116.873 115.700 0.108 0.000 2.532 162 S HA 0.540 5.010 4.470 0.000 0.000 0.301 162 S C -0.942 173.727 174.600 0.115 0.000 1.083 162 S CA -0.673 57.585 58.200 0.097 0.000 1.025 162 S CB 1.479 64.733 63.200 0.088 0.000 1.056 162 S HN 0.232 nan 8.310 nan 0.000 0.494 163 V N 2.192 122.168 119.914 0.104 0.000 2.656 163 V HA 0.440 4.560 4.120 0.000 0.000 0.307 163 V C 0.436 176.606 176.094 0.127 0.000 1.051 163 V CA -0.748 61.622 62.300 0.116 0.000 0.893 163 V CB 2.047 33.907 31.823 0.061 0.000 0.999 163 V HN 0.849 nan 8.190 nan 0.000 0.426 164 T N 2.771 117.411 114.554 0.143 0.000 2.926 164 T HA 0.136 4.486 4.350 0.000 0.000 0.307 164 T C 0.043 174.859 174.700 0.193 0.000 1.059 164 T CA 0.134 62.314 62.100 0.133 0.000 1.122 164 T CB 0.559 69.478 68.868 0.085 0.000 0.972 164 T HN 0.720 nan 8.240 nan 0.000 0.545 165 E N 2.854 123.147 120.200 0.155 0.000 2.217 165 E HA 0.078 4.428 4.350 0.000 0.000 0.279 165 E C 0.048 176.647 176.600 -0.002 0.000 1.068 165 E CA -0.039 56.480 56.400 0.198 0.000 0.882 165 E CB 0.356 30.210 29.700 0.257 0.000 1.039 165 E HN 0.533 nan 8.360 nan 0.000 0.418 166 Q N 3.046 122.642 119.800 -0.339 0.000 2.873 166 Q HA -0.227 4.113 4.340 0.000 0.000 0.385 166 Q C -0.566 175.013 176.000 -0.701 0.000 1.117 166 Q CA 0.691 55.933 55.803 -0.935 0.000 1.167 166 Q CB 0.329 28.174 28.738 -1.489 0.000 1.105 166 Q HN 0.556 nan 8.270 nan 0.000 0.444 167 D N 1.052 121.174 120.400 -0.464 0.000 2.414 167 D HA 0.000 4.640 4.640 0.000 0.000 0.242 167 D C 0.696 176.905 176.300 -0.152 0.000 1.129 167 D CA 0.626 54.493 54.000 -0.222 0.000 0.885 167 D CB 0.847 41.546 40.800 -0.169 0.000 1.198 167 D HN 0.581 nan 8.370 nan 0.000 0.437 168 S N 2.373 118.067 115.700 -0.011 0.000 2.515 168 S HA -0.064 4.406 4.470 0.000 0.000 0.231 168 S C 1.205 175.818 174.600 0.020 0.000 0.987 168 S CA 0.625 58.864 58.200 0.064 0.000 0.936 168 S CB 0.094 63.352 63.200 0.097 0.000 0.766 168 S HN 0.478 nan 8.310 nan 0.000 0.528 169 K N 0.846 121.233 120.400 -0.022 0.000 2.344 169 K HA 0.110 4.430 4.320 0.000 0.000 0.200 169 K C 0.718 177.286 176.600 -0.054 0.000 1.132 169 K CA 0.967 57.240 56.287 -0.024 0.000 0.935 169 K CB 0.211 32.702 32.500 -0.014 0.000 1.089 169 K HN 0.489 nan 8.250 nan 0.000 0.496 170 D N -0.754 119.595 120.400 -0.086 0.000 2.469 170 D HA 0.021 4.661 4.640 0.000 0.000 0.213 170 D C -0.552 175.643 176.300 -0.175 0.000 1.135 170 D CA -0.140 53.796 54.000 -0.107 0.000 0.834 170 D CB 0.484 41.237 40.800 -0.079 0.000 1.009 170 D HN -0.076 nan 8.370 nan 0.000 0.507 171 S N -0.590 114.974 115.700 -0.226 0.000 3.550 171 S HA -0.191 4.279 4.470 0.000 0.000 0.372 171 S C 0.361 174.729 174.600 -0.387 0.000 0.966 171 S CA 0.849 58.839 58.200 -0.351 0.000 1.229 171 S CB -3.022 59.983 63.200 -0.326 0.000 0.917 171 S HN 0.830 nan 8.310 nan 0.000 0.496 172 T N -2.074 112.271 114.554 -0.349 0.000 2.930 172 T HA 0.772 5.122 4.350 0.000 0.000 0.290 172 T C -0.345 174.084 174.700 -0.451 0.000 1.052 172 T CA -0.918 61.008 62.100 -0.290 0.000 1.017 172 T CB 1.240 70.026 68.868 -0.137 0.000 1.137 172 T HN 0.221 nan 8.240 nan 0.000 0.511 173 Y N -0.107 119.951 120.300 -0.403 0.000 2.545 173 Y HA 0.714 5.265 4.550 0.000 0.000 0.324 173 Y C 0.851 176.382 175.900 -0.616 0.000 1.220 173 Y CA -0.752 57.034 58.100 -0.523 0.000 1.290 173 Y CB 1.985 40.057 38.460 -0.646 0.000 1.355 173 Y HN 0.746 nan 8.280 nan 0.000 0.516 174 S N 0.955 116.570 115.700 -0.141 0.000 2.541 174 S HA 0.625 5.095 4.470 0.000 0.000 0.271 174 S C -1.870 172.875 174.600 0.242 0.000 1.133 174 S CA -0.715 57.532 58.200 0.079 0.000 0.876 174 S CB 1.672 64.938 63.200 0.109 0.000 1.105 174 S HN 0.529 nan 8.310 nan 0.000 0.470 175 L N 2.782 124.259 121.223 0.424 0.000 2.408 175 L HA 0.766 5.106 4.340 0.000 0.000 0.268 175 L C -0.814 176.198 176.870 0.237 0.000 0.986 175 L CA -0.227 54.811 54.840 0.331 0.000 0.820 175 L CB 1.934 44.238 42.059 0.408 0.000 1.303 175 L HN 0.730 nan 8.230 nan 0.000 0.411 176 S N 2.314 118.128 115.700 0.191 0.000 2.640 176 S HA 0.494 4.964 4.470 0.000 0.000 0.320 176 S C -0.547 174.172 174.600 0.198 0.000 1.097 176 S CA -0.537 57.777 58.200 0.189 0.000 1.092 176 S CB 1.577 64.874 63.200 0.162 0.000 0.988 176 S HN 0.556 nan 8.310 nan 0.000 0.470 177 S N 2.845 118.691 115.700 0.244 0.000 2.475 177 S HA 0.540 5.010 4.470 0.000 0.000 0.281 177 S C -0.353 174.556 174.600 0.515 0.000 1.198 177 S CA -0.315 58.100 58.200 0.359 0.000 1.063 177 S CB 0.480 63.906 63.200 0.378 0.000 0.972 177 S HN 0.799 nan 8.310 nan 0.000 0.486 178 T N 5.435 120.187 114.554 0.330 0.000 2.821 178 T HA 0.332 4.682 4.350 0.000 0.000 0.307 178 T C -0.490 174.151 174.700 -0.099 0.000 1.034 178 T CA -0.359 61.839 62.100 0.163 0.000 0.953 178 T CB 0.474 69.386 68.868 0.073 0.000 0.968 178 T HN 0.516 nan 8.240 nan 0.000 0.462 179 L N 4.545 125.438 121.223 -0.550 0.000 2.281 179 L HA 0.535 4.875 4.340 0.000 0.000 0.285 179 L C -0.178 176.399 176.870 -0.488 0.000 1.074 179 L CA 0.307 54.609 54.840 -0.896 0.000 0.817 179 L CB 0.710 41.564 42.059 -2.009 0.000 1.168 179 L HN 0.497 nan 8.230 nan 0.000 0.434 180 T N 6.373 120.745 114.554 -0.302 0.000 2.807 180 T HA 0.667 5.017 4.350 0.000 0.000 0.279 180 T C -0.470 174.146 174.700 -0.140 0.000 0.993 180 T CA -0.395 61.588 62.100 -0.194 0.000 0.970 180 T CB 1.138 69.932 68.868 -0.124 0.000 0.950 180 T HN 0.443 nan 8.240 nan 0.000 0.441 181 L N 1.688 122.840 121.223 -0.119 0.000 2.376 181 L HA 0.633 4.973 4.340 0.000 0.000 0.258 181 L C 0.452 177.312 176.870 -0.016 0.000 1.013 181 L CA -1.217 53.603 54.840 -0.034 0.000 0.822 181 L CB 2.321 44.405 42.059 0.042 0.000 1.388 181 L HN 0.717 nan 8.230 nan 0.000 0.413 182 S N 0.298 116.013 115.700 0.025 0.000 2.585 182 S HA 0.148 4.618 4.470 0.000 0.000 0.273 182 S C 0.893 175.543 174.600 0.082 0.000 1.339 182 S CA -0.297 57.923 58.200 0.035 0.000 1.028 182 S CB 1.290 64.510 63.200 0.032 0.000 0.906 182 S HN 0.749 nan 8.310 nan 0.000 0.528 183 K N 1.878 122.326 120.400 0.079 0.000 2.000 183 K HA -0.214 4.106 4.320 0.000 0.000 0.218 183 K C 2.279 178.960 176.600 0.134 0.000 1.053 183 K CA 1.841 58.209 56.287 0.135 0.000 0.946 183 K CB -1.120 31.432 32.500 0.087 0.000 0.723 183 K HN 0.867 nan 8.250 nan 0.000 0.446 184 A N 1.032 123.893 122.820 0.068 0.000 1.978 184 A HA -0.222 4.098 4.320 0.000 0.000 0.220 184 A C 1.804 179.402 177.584 0.023 0.000 1.170 184 A CA 2.237 54.292 52.037 0.030 0.000 0.636 184 A CB -0.682 18.326 19.000 0.014 0.000 0.810 184 A HN 0.570 nan 8.150 nan 0.000 0.448 185 D N -2.115 118.325 120.400 0.066 0.000 2.117 185 D HA -0.186 4.454 4.640 0.000 0.000 0.197 185 D C 1.700 178.095 176.300 0.158 0.000 0.987 185 D CA 1.582 55.635 54.000 0.089 0.000 0.829 185 D CB -0.222 40.647 40.800 0.116 0.000 0.961 185 D HN 0.629 nan 8.370 nan 0.000 0.460 186 Y N 0.733 121.082 120.300 0.082 0.000 2.314 186 Y HA -0.003 4.547 4.550 0.000 0.000 0.293 186 Y C 1.522 177.495 175.900 0.122 0.000 1.129 186 Y CA 0.758 58.955 58.100 0.161 0.000 1.201 186 Y CB 0.270 38.749 38.460 0.031 0.000 0.999 186 Y HN -0.130 nan 8.280 nan 0.000 0.541 187 E N 0.647 120.794 120.200 -0.089 0.000 2.526 187 E HA -0.116 4.234 4.350 0.000 0.000 0.198 187 E C 1.012 177.500 176.600 -0.187 0.000 1.091 187 E CA 0.472 56.759 56.400 -0.189 0.000 0.880 187 E CB 0.223 29.876 29.700 -0.078 0.000 0.873 187 E HN 0.270 nan 8.360 nan 0.000 0.527 188 K N -0.286 119.953 120.400 -0.268 0.000 2.373 188 K HA 0.117 4.437 4.320 0.000 0.000 0.200 188 K C -0.457 175.868 176.600 -0.457 0.000 1.054 188 K CA 0.272 56.322 56.287 -0.395 0.000 1.065 188 K CB 0.418 32.611 32.500 -0.511 0.000 0.886 188 K HN 0.114 nan 8.250 nan 0.000 0.546 189 H N -1.070 118.007 119.070 0.012 0.000 2.797 189 H HA 0.308 4.864 4.556 0.000 0.000 0.372 189 H C 0.505 175.863 175.328 0.051 0.000 1.168 189 H CA -0.828 55.201 56.048 -0.031 0.000 1.163 189 H CB 2.056 31.711 29.762 -0.177 0.000 1.778 189 H HN -0.150 nan 8.280 nan 0.000 0.551 190 K N 0.429 120.892 120.400 0.104 0.000 2.312 190 K HA 0.171 4.491 4.320 0.000 0.000 0.206 190 K C -0.176 176.481 176.600 0.094 0.000 1.121 190 K CA 0.365 56.722 56.287 0.117 0.000 0.923 190 K CB 0.349 32.885 32.500 0.059 0.000 1.162 190 K HN 0.222 nan 8.250 nan 0.000 0.478 191 V N 3.448 123.309 119.914 -0.089 0.000 2.356 191 V HA 0.156 4.276 4.120 0.000 0.000 0.258 191 V C -1.214 174.686 176.094 -0.323 0.000 1.065 191 V CA -0.378 61.834 62.300 -0.145 0.000 0.935 191 V CB -0.477 31.281 31.823 -0.109 0.000 1.061 191 V HN 0.162 nan 8.190 nan 0.000 0.484 192 Y N 3.787 123.882 120.300 -0.341 0.000 2.593 192 Y HA 0.660 5.210 4.550 0.000 0.000 0.331 192 Y C 0.572 176.330 175.900 -0.237 0.000 0.986 192 Y CA -0.305 57.618 58.100 -0.295 0.000 1.262 192 Y CB 1.239 39.421 38.460 -0.464 0.000 1.098 192 Y HN 0.654 nan 8.280 nan 0.000 0.506 193 A N 2.021 124.842 122.820 0.002 0.000 2.320 193 A HA 0.760 5.080 4.320 0.000 0.000 0.334 193 A C -0.577 176.975 177.584 -0.052 0.000 1.147 193 A CA -0.676 51.347 52.037 -0.023 0.000 0.820 193 A CB 0.455 19.418 19.000 -0.062 0.000 1.218 193 A HN 0.867 nan 8.150 nan 0.000 0.482 194 c N 0.898 119.365 118.600 -0.221 0.000 2.369 194 c HA 0.795 5.365 4.570 0.000 0.000 0.322 194 c C -0.403 173.502 174.090 -0.308 0.000 1.258 194 c CA -0.643 55.402 56.329 -0.474 0.000 1.487 194 c CB 0.363 42.282 42.510 -0.986 0.000 2.165 194 c HN 0.926 nan 8.230 nan 0.000 0.483 195 E N 2.313 122.356 120.200 -0.263 0.000 2.191 195 E HA 0.657 5.007 4.350 0.000 0.000 0.278 195 E C -1.259 175.229 176.600 -0.188 0.000 0.972 195 E CA -0.420 55.871 56.400 -0.181 0.000 0.804 195 E CB 2.002 31.629 29.700 -0.122 0.000 1.110 195 E HN 0.728 nan 8.360 nan 0.000 0.394 196 V N 3.344 123.160 119.914 -0.163 0.000 2.531 196 V HA 0.325 4.445 4.120 0.000 0.000 0.301 196 V C -0.431 175.595 176.094 -0.113 0.000 1.034 196 V CA -0.644 61.559 62.300 -0.162 0.000 0.865 196 V CB 2.041 33.744 31.823 -0.200 0.000 0.995 196 V HN 0.799 nan 8.190 nan 0.000 0.424 197 T N 1.829 116.328 114.554 -0.093 0.000 2.797 197 T HA 0.785 5.135 4.350 0.000 0.000 0.279 197 T C -0.817 173.873 174.700 -0.016 0.000 0.991 197 T CA -0.681 61.385 62.100 -0.056 0.000 0.979 197 T CB 1.479 70.312 68.868 -0.059 0.000 0.943 197 T HN 0.858 nan 8.240 nan 0.000 0.444 198 H N 0.453 119.452 119.070 -0.117 0.000 3.079 198 H HA 0.304 4.860 4.556 0.000 0.000 0.356 198 H C 0.600 175.892 175.328 -0.059 0.000 1.221 198 H CA -0.602 55.379 56.048 -0.111 0.000 1.185 198 H CB 1.969 31.629 29.762 -0.169 0.000 1.882 198 H HN 0.570 nan 8.280 nan 0.000 0.543 199 Q N 2.209 121.652 119.800 -0.595 0.000 2.443 199 Q HA -0.092 4.248 4.340 0.000 0.000 0.213 199 Q C 1.247 177.238 176.000 -0.016 0.000 0.982 199 Q CA 1.657 57.288 55.803 -0.285 0.000 0.894 199 Q CB -0.000 28.535 28.738 -0.338 0.000 0.947 199 Q HN 0.879 nan 8.270 nan 0.000 0.480 200 G N 0.583 109.556 108.800 0.288 0.000 2.417 200 G HA2 -0.012 3.948 3.960 0.000 0.000 0.212 200 G HA3 -0.012 3.948 3.960 0.000 0.000 0.212 200 G C 0.722 175.701 174.900 0.132 0.000 1.187 200 G CA -0.030 45.235 45.100 0.276 0.000 0.804 200 G HN 0.281 nan 8.290 nan 0.000 0.534 201 L N 1.933 123.222 121.223 0.109 0.000 2.290 201 L HA 0.441 4.781 4.340 0.000 0.000 0.284 201 L C 1.251 178.132 176.870 0.018 0.000 1.078 201 L CA 0.251 55.113 54.840 0.036 0.000 0.815 201 L CB 0.541 42.601 42.059 0.002 0.000 1.162 201 L HN 0.197 nan 8.230 nan 0.000 0.435 202 S N 1.753 117.457 115.700 0.007 0.000 2.428 202 S HA -0.009 4.461 4.470 0.000 0.000 0.230 202 S C 0.929 175.521 174.600 -0.013 0.000 1.014 202 S CA 0.108 58.306 58.200 -0.003 0.000 0.957 202 S CB 0.016 63.215 63.200 -0.002 0.000 0.784 202 S HN 0.679 nan 8.310 nan 0.000 0.499 203 S N 2.930 118.620 115.700 -0.016 0.000 2.509 203 S HA 0.639 5.109 4.470 0.000 0.000 0.297 203 S C -2.787 171.793 174.600 -0.032 0.000 1.118 203 S CA -1.437 56.748 58.200 -0.025 0.000 1.074 203 S CB 1.272 64.456 63.200 -0.026 0.000 1.038 203 S HN 0.236 nan 8.310 nan 0.000 0.498 204 P HA 0.249 nan 4.420 nan 0.000 0.276 204 P C -0.999 176.264 177.300 -0.063 0.000 1.230 204 P CA -0.303 62.766 63.100 -0.051 0.000 0.776 204 P CB 0.587 32.256 31.700 -0.052 0.000 0.888 205 V N 3.651 123.516 119.914 -0.081 0.000 2.732 205 V HA 0.553 4.673 4.120 0.000 0.000 0.310 205 V C -0.236 175.792 176.094 -0.110 0.000 1.053 205 V CA -0.031 62.213 62.300 -0.093 0.000 0.957 205 V CB 2.011 33.769 31.823 -0.108 0.000 1.018 205 V HN 0.641 nan 8.190 nan 0.000 0.452 206 T N 4.773 119.266 114.554 -0.101 0.000 2.893 206 T HA 0.627 4.977 4.350 0.000 0.000 0.293 206 T C -1.062 173.580 174.700 -0.096 0.000 1.027 206 T CA -0.826 61.211 62.100 -0.105 0.000 0.988 206 T CB 1.857 70.675 68.868 -0.083 0.000 1.043 206 T HN 0.537 nan 8.240 nan 0.000 0.461 207 K N 1.464 121.804 120.400 -0.100 0.000 2.535 207 K HA 0.720 5.040 4.320 0.000 0.000 0.250 207 K C -1.003 175.593 176.600 -0.007 0.000 0.948 207 K CA -0.388 55.863 56.287 -0.061 0.000 0.796 207 K CB 1.529 33.974 32.500 -0.093 0.000 1.216 207 K HN 0.878 nan 8.250 nan 0.000 0.432 208 S N 1.490 117.222 115.700 0.053 0.000 2.705 208 S HA 0.842 5.312 4.470 0.000 0.000 0.280 208 S C -1.144 173.588 174.600 0.220 0.000 1.174 208 S CA -0.979 57.266 58.200 0.075 0.000 0.823 208 S CB 1.000 64.188 63.200 -0.019 0.000 1.162 208 S HN 0.520 nan 8.310 nan 0.000 0.487 209 F N -1.530 118.503 119.950 0.139 0.000 2.779 209 F HA 0.722 5.249 4.527 0.000 0.000 0.316 209 F C -1.602 174.304 175.800 0.177 0.000 1.164 209 F CA -1.128 56.951 58.000 0.133 0.000 0.924 209 F CB 0.724 39.801 39.000 0.129 0.000 1.348 209 F HN 0.571 nan 8.300 nan 0.000 0.467 210 N N 0.767 119.695 118.700 0.381 0.000 2.384 210 N HA 0.545 5.285 4.740 0.000 0.000 0.301 210 N C -1.066 174.720 175.510 0.460 0.000 1.133 210 N CA -0.892 52.336 53.050 0.297 0.000 0.853 210 N CB 2.447 41.035 38.487 0.168 0.000 1.241 210 N HN 0.839 nan 8.380 nan 0.000 0.502 211 R N 0.000 120.702 120.500 0.337 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.261 56.100 0.269 0.000 0.921 211 R CB 0.000 30.381 30.300 0.135 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535