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 1kd1_1_J DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.653 176.600 0.088 0.000 0.988 1 K CA 0.000 56.337 56.287 0.083 0.000 0.838 1 K CB 0.000 32.590 32.500 0.150 0.000 1.064 2 P HA 0.117 nan 4.420 nan 0.000 0.271 2 P C 0.946 178.292 177.300 0.076 0.000 1.218 2 P CA -0.263 62.864 63.100 0.044 0.000 0.780 2 P CB 0.563 32.267 31.700 0.007 0.000 0.901 3 G N 1.144 109.981 108.800 0.063 0.000 2.443 3 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 3 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 3 G C 1.413 176.340 174.900 0.045 0.000 1.131 3 G CA 0.612 45.763 45.100 0.085 0.000 0.775 3 G HN 0.607 nan 8.290 nan 0.000 0.547 4 A N 0.717 123.535 122.820 -0.004 0.000 2.032 4 A HA -0.067 4.253 4.320 -0.000 0.000 0.221 4 A C 2.354 179.869 177.584 -0.115 0.000 1.165 4 A CA 1.784 53.794 52.037 -0.044 0.000 0.645 4 A CB -0.335 18.638 19.000 -0.046 0.000 0.807 4 A HN 0.431 nan 8.150 nan 0.000 0.453 5 M N -2.775 116.702 119.600 -0.206 0.000 2.419 5 M HA -0.003 4.477 4.480 -0.000 0.000 0.264 5 M C 0.613 176.482 176.300 -0.718 0.000 1.082 5 M CA 1.144 56.118 55.300 -0.543 0.000 1.119 5 M CB 0.109 32.207 32.600 -0.836 0.000 1.398 5 M HN 0.583 nan 8.290 nan 0.000 0.453 6 Y N -1.609 118.696 120.300 0.010 0.000 2.666 6 Y HA 0.222 4.772 4.550 -0.000 0.000 0.260 6 Y C 1.734 177.646 175.900 0.020 0.000 1.089 6 Y CA -0.574 57.540 58.100 0.023 0.000 1.246 6 Y CB 0.041 38.526 38.460 0.041 0.000 1.353 6 Y HN 0.117 nan 8.280 nan 0.000 0.558 7 R N 0.525 121.090 120.500 0.108 0.000 2.316 7 R HA 0.061 4.401 4.340 -0.000 0.000 0.202 7 R C -0.723 175.589 176.300 0.020 0.000 1.029 7 R CA 0.571 56.707 56.100 0.059 0.000 1.018 7 R CB -0.514 29.802 30.300 0.028 0.000 0.888 7 R HN 0.297 nan 8.270 nan 0.000 0.471 8 N N 0.131 118.841 118.700 0.018 0.000 2.466 8 N HA 0.125 4.865 4.740 -0.000 0.000 0.294 8 N C -0.881 174.623 175.510 -0.010 0.000 1.129 8 N CA -0.566 52.477 53.050 -0.010 0.000 0.931 8 N CB 1.842 40.319 38.487 -0.017 0.000 1.193 8 N HN -0.077 nan 8.380 nan 0.000 0.500 9 S N 0.150 115.823 115.700 -0.045 0.000 2.519 9 S HA 0.022 4.492 4.470 -0.000 0.000 0.245 9 S C 1.074 175.653 174.600 -0.034 0.000 1.152 9 S CA -0.488 57.673 58.200 -0.065 0.000 1.175 9 S CB -0.408 62.722 63.200 -0.116 0.000 0.829 9 S HN 0.662 nan 8.310 nan 0.000 0.472 10 S N 0.393 116.089 115.700 -0.007 0.000 2.501 10 S HA 0.214 4.684 4.470 -0.000 0.000 0.220 10 S C 0.649 175.263 174.600 0.023 0.000 0.997 10 S CA -0.063 58.139 58.200 0.003 0.000 0.919 10 S CB 0.158 63.357 63.200 -0.001 0.000 0.778 10 S HN 0.330 nan 8.310 nan 0.000 0.523 11 K N 1.826 122.256 120.400 0.050 0.000 2.098 11 K HA 0.469 4.789 4.320 -0.000 0.000 0.244 11 K C -2.673 173.993 176.600 0.110 0.000 1.014 11 K CA -2.084 54.254 56.287 0.085 0.000 0.917 11 K CB -0.001 32.580 32.500 0.134 0.000 1.072 11 K HN 0.087 nan 8.250 nan 0.000 0.477 12 P HA 0.025 nan 4.420 nan 0.000 0.272 12 P C -1.243 176.237 177.300 0.301 0.000 1.240 12 P CA -0.226 62.966 63.100 0.152 0.000 0.791 12 P CB 0.528 32.303 31.700 0.125 0.000 0.978 13 A N 1.657 124.647 122.820 0.282 0.000 2.450 13 A HA 0.239 4.559 4.320 -0.000 0.000 0.255 13 A C -1.044 176.846 177.584 0.510 0.000 1.096 13 A CA 0.313 52.617 52.037 0.444 0.000 0.778 13 A CB -0.645 18.493 19.000 0.231 0.000 1.031 13 A HN 0.528 nan 8.150 nan 0.000 0.494 14 Y N 2.813 123.299 120.300 0.311 0.000 2.488 14 Y HA 0.420 4.970 4.550 -0.000 0.000 0.330 14 Y C 0.860 176.747 175.900 -0.022 0.000 1.013 14 Y CA -0.248 57.859 58.100 0.013 0.000 1.304 14 Y CB 1.434 39.797 38.460 -0.161 0.000 1.098 14 Y HN 0.747 nan 8.280 nan 0.000 0.498 15 T N -0.022 114.519 114.554 -0.022 0.000 3.186 15 T HA 0.284 4.634 4.350 -0.000 0.000 0.292 15 T C 0.095 174.746 174.700 -0.081 0.000 0.915 15 T CA -0.412 61.659 62.100 -0.048 0.000 0.902 15 T CB 0.039 68.956 68.868 0.081 0.000 1.192 15 T HN 0.272 nan 8.240 nan 0.000 0.563 16 R N 2.719 123.182 120.500 -0.062 0.000 2.351 16 R HA 0.337 4.677 4.340 -0.000 0.000 0.321 16 R C 1.070 177.313 176.300 -0.094 0.000 1.182 16 R CA -0.249 55.844 56.100 -0.013 0.000 1.011 16 R CB 0.022 30.451 30.300 0.215 0.000 1.048 16 R HN 0.440 nan 8.270 nan 0.000 0.490 17 R N 1.776 122.202 120.500 -0.124 0.000 2.193 17 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 17 R C 1.284 177.481 176.300 -0.171 0.000 1.110 17 R CA 0.945 56.968 56.100 -0.130 0.000 0.988 17 R CB 0.237 30.479 30.300 -0.096 0.000 0.871 17 R HN 0.586 nan 8.270 nan 0.000 0.458 18 E N 0.128 120.154 120.200 -0.290 0.000 2.338 18 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 18 E C 0.530 176.801 176.600 -0.549 0.000 1.007 18 E CA 1.150 57.270 56.400 -0.467 0.000 0.849 18 E CB -0.126 29.167 29.700 -0.678 0.000 0.774 18 E HN 0.544 nan 8.360 nan 0.000 0.506 19 Y N 0.238 120.512 120.300 -0.044 0.000 2.588 19 Y HA 0.427 4.977 4.550 -0.000 0.000 0.247 19 Y C 0.657 176.543 175.900 -0.023 0.000 1.157 19 Y CA -0.480 57.606 58.100 -0.023 0.000 1.215 19 Y CB 0.925 39.383 38.460 -0.002 0.000 1.245 19 Y HN -0.146 nan 8.280 nan 0.000 0.534 20 I N 0.737 121.320 120.570 0.022 0.000 2.533 20 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 20 I C -0.447 175.655 176.117 -0.024 0.000 1.056 20 I CA -0.819 60.472 61.300 -0.015 0.000 1.057 20 I CB 2.117 39.999 38.000 -0.196 0.000 1.240 20 I HN -0.054 nan 8.210 nan 0.000 0.423 21 S N 2.789 118.497 115.700 0.013 0.000 2.671 21 S HA 0.829 5.299 4.470 -0.000 0.000 0.299 21 S C 0.432 175.039 174.600 0.010 0.000 1.116 21 S CA -0.116 58.085 58.200 0.002 0.000 0.912 21 S CB 1.901 65.108 63.200 0.011 0.000 1.130 21 S HN 1.333 nan 8.310 nan 0.000 0.501 22 G N 0.495 109.296 108.800 0.002 0.000 2.198 22 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.257 22 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.257 22 G C -0.224 174.672 174.900 -0.006 0.000 1.042 22 G CA 0.176 45.279 45.100 0.005 0.000 0.791 22 G HN 0.881 nan 8.290 nan 0.000 0.502 23 I N 1.028 121.583 120.570 -0.025 0.000 2.371 23 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 23 I C -1.406 174.682 176.117 -0.049 0.000 1.028 23 I CA -2.076 59.197 61.300 -0.046 0.000 1.345 23 I CB 0.920 38.880 38.000 -0.066 0.000 1.407 23 I HN -0.068 nan 8.210 nan 0.000 0.501 24 P HA 0.124 nan 4.420 nan 0.000 0.268 24 P C 0.213 177.461 177.300 -0.088 0.000 1.205 24 P CA -0.250 62.818 63.100 -0.053 0.000 0.771 24 P CB 0.532 32.208 31.700 -0.040 0.000 0.858 25 G N 1.747 110.526 108.800 -0.035 0.000 2.594 25 G HA2 0.143 4.103 3.960 -0.000 0.000 0.243 25 G HA3 0.143 4.103 3.960 -0.000 0.000 0.243 25 G C -0.372 174.501 174.900 -0.045 0.000 1.229 25 G CA -0.485 44.599 45.100 -0.026 0.000 0.843 25 G HN 0.547 nan 8.290 nan 0.000 0.578 26 K N 0.344 120.729 120.400 -0.025 0.000 2.270 26 K HA 0.193 4.513 4.320 -0.000 0.000 0.276 26 K C 0.837 177.575 176.600 0.231 0.000 1.023 26 K CA -0.372 55.945 56.287 0.051 0.000 0.955 26 K CB 0.588 33.121 32.500 0.055 0.000 0.975 26 K HN 0.409 nan 8.250 nan 0.000 0.471 27 K N 2.944 123.612 120.400 0.447 0.000 2.426 27 K HA 0.153 4.473 4.320 -0.000 0.000 0.193 27 K C 0.036 176.679 176.600 0.071 0.000 1.028 27 K CA 0.084 56.469 56.287 0.164 0.000 1.047 27 K CB 0.021 32.524 32.500 0.004 0.000 0.821 27 K HN 0.541 nan 8.250 nan 0.000 0.513 28 I N 1.728 122.341 120.570 0.073 0.000 2.581 28 I HA -0.080 4.089 4.170 -0.000 0.000 0.285 28 I C 1.425 177.550 176.117 0.013 0.000 1.129 28 I CA -0.347 60.927 61.300 -0.044 0.000 1.397 28 I CB 1.087 38.977 38.000 -0.183 0.000 1.399 28 I HN 0.144 nan 8.210 nan 0.000 0.537 29 A N 6.438 129.253 122.820 -0.008 0.000 1.855 29 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 29 A C 0.810 178.447 177.584 0.087 0.000 1.191 29 A CA 1.230 53.295 52.037 0.046 0.000 0.613 29 A CB -0.028 18.996 19.000 0.039 0.000 0.829 29 A HN 0.804 nan 8.150 nan 0.000 0.442 30 Q N -4.014 115.810 119.800 0.040 0.000 2.501 30 Q HA 0.642 4.982 4.340 -0.000 0.000 0.288 30 Q C -0.813 175.199 176.000 0.020 0.000 1.051 30 Q CA -0.645 55.242 55.803 0.140 0.000 0.788 30 Q CB 1.376 30.198 28.738 0.139 0.000 1.469 30 Q HN 0.205 nan 8.270 nan 0.000 0.416 31 F N -0.729 119.247 119.950 0.044 0.000 2.740 31 F HA 0.238 4.765 4.527 -0.000 0.000 0.304 31 F C -0.118 175.743 175.800 0.101 0.000 1.098 31 F CA 0.036 58.042 58.000 0.010 0.000 1.258 31 F CB 1.059 40.036 39.000 -0.038 0.000 1.061 31 F HN 0.381 nan 8.300 nan 0.000 0.598 32 D N 1.335 121.918 120.400 0.304 0.000 2.344 32 D HA 0.478 5.118 4.640 -0.000 0.000 0.239 32 D C -0.284 176.153 176.300 0.227 0.000 1.064 32 D CA 0.185 54.339 54.000 0.256 0.000 0.829 32 D CB 1.939 42.869 40.800 0.216 0.000 1.129 32 D HN 0.038 nan 8.370 nan 0.000 0.506 33 M N 0.378 120.144 119.600 0.276 0.000 2.690 33 M HA 0.574 5.054 4.480 -0.000 0.000 0.302 33 M C 0.760 177.163 176.300 0.171 0.000 1.234 33 M CA -0.399 55.064 55.300 0.272 0.000 0.853 33 M CB 2.533 35.397 32.600 0.441 0.000 1.748 33 M HN 0.570 nan 8.290 nan 0.000 0.469 34 G N 1.078 109.869 108.800 -0.015 0.000 2.498 34 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.245 34 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.245 34 G C -0.581 174.174 174.900 -0.242 0.000 1.204 34 G CA -0.630 44.189 45.100 -0.468 0.000 0.933 34 G HN 0.733 nan 8.290 nan 0.000 0.574 35 N N 2.767 121.317 118.700 -0.250 0.000 2.895 35 N HA 0.124 4.864 4.740 -0.000 0.000 0.277 35 N C 1.289 176.798 175.510 -0.002 0.000 1.185 35 N CA 0.635 53.638 53.050 -0.077 0.000 1.106 35 N CB 0.042 38.521 38.487 -0.014 0.000 1.422 35 N HN 0.632 nan 8.380 nan 0.000 0.521 36 N N -0.317 118.390 118.700 0.011 0.000 2.521 36 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 36 N C 1.606 177.133 175.510 0.029 0.000 1.146 36 N CA 0.297 53.371 53.050 0.041 0.000 0.893 36 N CB 0.022 38.547 38.487 0.064 0.000 0.975 36 N HN 0.287 nan 8.380 nan 0.000 0.451 37 G N -0.636 108.175 108.800 0.018 0.000 2.430 37 G HA2 0.163 4.123 3.960 -0.000 0.000 0.216 37 G HA3 0.163 4.123 3.960 -0.000 0.000 0.216 37 G C 0.501 175.406 174.900 0.009 0.000 1.146 37 G CA 0.411 45.519 45.100 0.012 0.000 0.793 37 G HN 0.590 nan 8.290 nan 0.000 0.537 38 A N -0.332 122.500 122.820 0.021 0.000 2.279 38 A HA 0.730 5.050 4.320 -0.000 0.000 0.303 38 A C 0.554 178.150 177.584 0.020 0.000 1.108 38 A CA 0.175 52.225 52.037 0.022 0.000 0.830 38 A CB 0.895 19.924 19.000 0.048 0.000 1.106 38 A HN 0.565 nan 8.150 nan 0.000 0.493 39 G N -0.577 108.217 108.800 -0.009 0.000 2.434 39 G HA2 0.554 4.513 3.960 -0.000 0.000 0.330 39 G HA3 0.554 4.513 3.960 -0.000 0.000 0.330 39 G C -2.799 172.059 174.900 -0.069 0.000 1.155 39 G CA -1.710 43.354 45.100 -0.061 0.000 0.917 39 G HN 0.427 nan 8.290 nan 0.000 0.493 40 P HA 0.059 nan 4.420 nan 0.000 0.229 40 P C 0.508 177.759 177.300 -0.082 0.000 1.485 40 P CA 0.585 63.446 63.100 -0.399 0.000 1.217 40 P CB -0.312 30.845 31.700 -0.905 0.000 1.852 41 T N -1.666 112.922 114.554 0.056 0.000 3.268 41 T HA 0.272 4.622 4.350 -0.000 0.000 0.258 41 T C -0.104 174.541 174.700 -0.091 0.000 0.966 41 T CA -0.528 61.548 62.100 -0.040 0.000 0.952 41 T CB -0.670 68.128 68.868 -0.117 0.000 1.132 41 T HN -0.020 nan 8.240 nan 0.000 0.536 42 Y N 0.920 121.251 120.300 0.052 0.000 2.457 42 Y HA 0.474 5.024 4.550 -0.000 0.000 0.333 42 Y C -1.445 174.545 175.900 0.150 0.000 1.119 42 Y CA -2.430 55.750 58.100 0.133 0.000 1.143 42 Y CB 1.201 39.809 38.460 0.248 0.000 1.230 42 Y HN 0.016 nan 8.280 nan 0.000 0.469 43 P HA -0.033 nan 4.420 nan 0.000 0.214 43 P C -0.491 176.929 177.300 0.200 0.000 1.162 43 P CA 1.207 64.411 63.100 0.174 0.000 0.874 43 P CB 0.235 32.007 31.700 0.120 0.000 0.784 44 A N -0.203 122.749 122.820 0.220 0.000 2.306 44 A HA 0.496 4.816 4.320 -0.000 0.000 0.314 44 A C -0.445 177.241 177.584 0.169 0.000 1.164 44 A CA -0.271 51.862 52.037 0.159 0.000 0.822 44 A CB 0.506 19.560 19.000 0.090 0.000 1.130 44 A HN 0.084 nan 8.150 nan 0.000 0.496 45 Q N 2.289 122.130 119.800 0.068 0.000 2.350 45 Q HA 0.536 4.876 4.340 -0.000 0.000 0.255 45 Q C -1.909 174.017 176.000 -0.123 0.000 0.951 45 Q CA -0.341 55.387 55.803 -0.125 0.000 0.751 45 Q CB 1.595 30.311 28.738 -0.037 0.000 1.296 45 Q HN 0.566 nan 8.270 nan 0.000 0.453 46 V N 2.852 122.698 119.914 -0.112 0.000 2.732 46 V HA 0.559 4.679 4.120 -0.000 0.000 0.310 46 V C -0.386 175.936 176.094 0.381 0.000 1.053 46 V CA -0.550 61.823 62.300 0.122 0.000 0.957 46 V CB 1.876 33.759 31.823 0.101 0.000 1.018 46 V HN 0.784 nan 8.190 nan 0.000 0.452 47 E N 2.211 122.586 120.200 0.292 0.000 2.340 47 E HA 0.585 4.935 4.350 -0.000 0.000 0.273 47 E C -1.576 174.742 176.600 -0.471 0.000 0.891 47 E CA -0.999 55.298 56.400 -0.172 0.000 0.757 47 E CB 2.816 32.352 29.700 -0.274 0.000 1.231 47 E HN 0.414 nan 8.360 nan 0.000 0.439 48 L N 2.249 122.932 121.223 -0.899 0.000 2.265 48 L HA 0.326 4.666 4.340 -0.000 0.000 0.289 48 L C -1.357 175.349 176.870 -0.273 0.000 1.033 48 L CA -0.611 53.829 54.840 -0.667 0.000 0.814 48 L CB 1.351 42.840 42.059 -0.950 0.000 1.203 48 L HN 0.396 nan 8.230 nan 0.000 0.423 49 V N 6.180 126.013 119.914 -0.135 0.000 2.347 49 V HA 0.329 4.449 4.120 -0.000 0.000 0.280 49 V C 0.211 176.274 176.094 -0.052 0.000 1.021 49 V CA -0.840 61.429 62.300 -0.052 0.000 0.847 49 V CB 1.481 33.305 31.823 0.001 0.000 0.990 49 V HN 0.493 nan 8.190 nan 0.000 0.444 50 V N 4.987 124.867 119.914 -0.058 0.000 2.585 50 V HA 0.069 4.189 4.120 -0.000 0.000 0.296 50 V C 1.242 177.318 176.094 -0.030 0.000 1.035 50 V CA 0.344 62.613 62.300 -0.052 0.000 1.084 50 V CB 0.991 32.775 31.823 -0.065 0.000 0.953 50 V HN 0.975 nan 8.190 nan 0.000 0.483 51 E N 3.864 124.049 120.200 -0.026 0.000 2.463 51 E HA 0.197 4.547 4.350 -0.000 0.000 0.193 51 E C -0.306 176.283 176.600 -0.019 0.000 1.041 51 E CA 0.102 56.492 56.400 -0.015 0.000 0.879 51 E CB 0.396 30.090 29.700 -0.011 0.000 0.997 51 E HN 0.588 nan 8.360 nan 0.000 0.478 52 K N 0.775 121.155 120.400 -0.033 0.000 2.557 52 K HA 0.306 4.626 4.320 -0.000 0.000 0.257 52 K C -3.014 173.537 176.600 -0.081 0.000 0.933 52 K CA -2.059 54.202 56.287 -0.045 0.000 0.820 52 K CB 2.243 34.719 32.500 -0.040 0.000 1.330 52 K HN -0.229 nan 8.250 nan 0.000 0.432 53 P HA 0.029 nan 4.420 nan 0.000 0.267 53 P C -0.862 176.332 177.300 -0.177 0.000 1.205 53 P CA -0.320 62.630 63.100 -0.249 0.000 0.765 53 P CB 0.659 32.105 31.700 -0.423 0.000 0.828 54 V N 0.641 120.460 119.914 -0.157 0.000 3.203 54 V HA 0.499 4.619 4.120 -0.000 0.000 0.305 54 V C -1.367 174.681 176.094 -0.076 0.000 1.361 54 V CA -0.993 61.250 62.300 -0.095 0.000 1.066 54 V CB 1.881 33.668 31.823 -0.059 0.000 1.085 54 V HN 0.267 nan 8.190 nan 0.000 0.456 55 Q N 0.711 120.494 119.800 -0.028 0.000 2.316 55 Q HA 0.716 5.056 4.340 -0.000 0.000 0.264 55 Q C -1.414 174.599 176.000 0.022 0.000 0.987 55 Q CA -0.508 55.300 55.803 0.009 0.000 0.852 55 Q CB 2.811 31.584 28.738 0.059 0.000 1.287 55 Q HN 0.705 nan 8.270 nan 0.000 0.448 56 I N 3.105 123.684 120.570 0.014 0.000 2.411 56 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 56 I C 0.015 176.145 176.117 0.023 0.000 1.012 56 I CA -0.683 60.619 61.300 0.004 0.000 1.119 56 I CB 1.146 39.122 38.000 -0.039 0.000 1.261 56 I HN 0.359 nan 8.210 nan 0.000 0.448 57 R N 4.734 125.257 120.500 0.039 0.000 2.623 57 R HA 0.020 4.360 4.340 -0.000 0.000 0.271 57 R C 1.427 177.768 176.300 0.069 0.000 1.043 57 R CA -0.276 55.866 56.100 0.070 0.000 1.083 57 R CB 0.400 30.723 30.300 0.038 0.000 0.974 57 R HN 0.661 nan 8.270 nan 0.000 0.436 58 H N 3.012 122.049 119.070 -0.055 0.000 2.518 58 H HA -0.154 4.402 4.556 -0.000 0.000 0.294 58 H C 0.491 175.786 175.328 -0.054 0.000 1.083 58 H CA 1.563 57.573 56.048 -0.062 0.000 1.264 58 H CB -0.281 29.452 29.762 -0.048 0.000 1.370 58 H HN 0.584 nan 8.280 nan 0.000 0.560 59 N N 1.114 119.569 118.700 -0.408 0.000 2.039 59 N HA -0.089 4.651 4.740 -0.000 0.000 0.193 59 N C 2.230 177.646 175.510 -0.157 0.000 1.044 59 N CA 1.257 54.091 53.050 -0.360 0.000 0.847 59 N CB -0.164 38.177 38.487 -0.243 0.000 1.030 59 N HN 0.452 nan 8.380 nan 0.000 0.422 60 A N 1.715 124.482 122.820 -0.089 0.000 1.930 60 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 60 A C 2.149 179.713 177.584 -0.034 0.000 1.175 60 A CA 0.937 52.949 52.037 -0.043 0.000 0.627 60 A CB -0.403 18.584 19.000 -0.022 0.000 0.815 60 A HN 0.098 nan 8.150 nan 0.000 0.443 61 L N -0.183 121.004 121.223 -0.061 0.000 1.994 61 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 61 L C 2.505 179.350 176.870 -0.042 0.000 1.071 61 L CA 2.356 57.147 54.840 -0.082 0.000 0.745 61 L CB -1.644 40.318 42.059 -0.162 0.000 0.892 61 L HN 0.523 nan 8.230 nan 0.000 0.431 62 E N 0.155 120.312 120.200 -0.071 0.000 2.085 62 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 62 E C 2.139 178.734 176.600 -0.009 0.000 0.994 62 E CA 1.626 57.995 56.400 -0.051 0.000 0.801 62 E CB -0.103 29.557 29.700 -0.067 0.000 0.743 62 E HN 0.364 nan 8.360 nan 0.000 0.453 63 A N 0.267 123.079 122.820 -0.013 0.000 1.968 63 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 63 A C 2.347 179.954 177.584 0.038 0.000 1.169 63 A CA 1.632 53.671 52.037 0.004 0.000 0.638 63 A CB -0.684 18.309 19.000 -0.011 0.000 0.812 63 A HN 0.361 nan 8.150 nan 0.000 0.446 64 A N -0.334 122.530 122.820 0.073 0.000 1.872 64 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 64 A C 2.281 179.953 177.584 0.148 0.000 1.187 64 A CA 1.417 53.535 52.037 0.135 0.000 0.614 64 A CB -0.505 18.631 19.000 0.226 0.000 0.826 64 A HN 0.450 nan 8.150 nan 0.000 0.442 65 R N -0.107 120.532 120.500 0.232 0.000 2.070 65 R HA -0.115 4.225 4.340 -0.000 0.000 0.233 65 R C 2.077 178.448 176.300 0.119 0.000 1.137 65 R CA 1.979 58.198 56.100 0.198 0.000 0.945 65 R CB -0.653 29.780 30.300 0.222 0.000 0.845 65 R HN 0.311 nan 8.270 nan 0.000 0.430 66 V N 1.337 121.300 119.914 0.080 0.000 2.252 66 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 66 V C 2.536 178.657 176.094 0.046 0.000 1.056 66 V CA 2.159 64.494 62.300 0.057 0.000 1.022 66 V CB -0.963 30.880 31.823 0.034 0.000 0.641 66 V HN 0.560 nan 8.190 nan 0.000 0.445 67 A N -0.698 122.143 122.820 0.036 0.000 2.076 67 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 67 A C 2.267 179.859 177.584 0.014 0.000 1.160 67 A CA 2.175 54.224 52.037 0.021 0.000 0.653 67 A CB -0.506 18.499 19.000 0.008 0.000 0.801 67 A HN 0.623 nan 8.150 nan 0.000 0.455 68 A N -0.454 122.376 122.820 0.016 0.000 1.887 68 A HA -0.028 4.292 4.320 -0.000 0.000 0.210 68 A C 2.026 179.503 177.584 -0.179 0.000 1.221 68 A CA 1.139 53.152 52.037 -0.039 0.000 0.635 68 A CB -0.521 18.520 19.000 0.070 0.000 0.881 68 A HN 0.594 nan 8.150 nan 0.000 0.456 69 N N -0.494 118.145 118.700 -0.102 0.000 2.216 69 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 69 N C 2.029 177.486 175.510 -0.088 0.000 1.017 69 N CA 0.827 53.784 53.050 -0.156 0.000 0.861 69 N CB -0.159 38.396 38.487 0.113 0.000 0.986 69 N HN 0.416 nan 8.380 nan 0.000 0.428 70 R N -0.283 120.210 120.500 -0.011 0.000 2.159 70 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 70 R C 1.815 178.104 176.300 -0.018 0.000 1.131 70 R CA 1.177 57.276 56.100 -0.001 0.000 0.982 70 R CB -0.254 30.061 30.300 0.025 0.000 0.868 70 R HN 0.396 nan 8.270 nan 0.000 0.453 71 Y N -0.268 119.939 120.300 -0.154 0.000 2.397 71 Y HA -0.001 4.549 4.550 -0.000 0.000 0.292 71 Y C 1.676 177.426 175.900 -0.251 0.000 1.115 71 Y CA 0.527 58.520 58.100 -0.179 0.000 1.208 71 Y CB -0.052 38.295 38.460 -0.189 0.000 1.046 71 Y HN -0.184 nan 8.280 nan 0.000 0.552 72 V N 1.497 121.153 119.914 -0.431 0.000 3.398 72 V HA -0.184 3.936 4.120 -0.000 0.000 0.275 72 V C 0.298 176.086 176.094 -0.510 0.000 1.207 72 V CA 1.175 63.079 62.300 -0.659 0.000 1.189 72 V CB -0.856 30.402 31.823 -0.942 0.000 0.838 72 V HN 0.377 nan 8.190 nan 0.000 0.546 73 Q N 0.139 119.699 119.800 -0.399 0.000 3.041 73 Q HA 0.231 4.571 4.340 -0.000 0.000 0.372 73 Q C 0.710 176.511 176.000 -0.332 0.000 1.241 73 Q CA 0.188 55.843 55.803 -0.247 0.000 1.010 73 Q CB -0.037 28.616 28.738 -0.142 0.000 1.467 73 Q HN 0.556 nan 8.270 nan 0.000 0.462 74 N N -2.007 116.438 118.700 -0.426 0.000 2.145 74 N HA 0.144 4.884 4.740 -0.000 0.000 0.219 74 N C 0.315 175.676 175.510 -0.247 0.000 1.266 74 N CA 0.171 52.980 53.050 -0.402 0.000 0.902 74 N CB 0.826 38.930 38.487 -0.638 0.000 1.078 74 N HN 0.011 nan 8.380 nan 0.000 0.513 75 S N -1.070 114.502 115.700 -0.213 0.000 2.559 75 S HA 0.506 4.976 4.470 -0.000 0.000 0.226 75 S C 0.228 174.817 174.600 -0.018 0.000 1.030 75 S CA 0.136 58.280 58.200 -0.093 0.000 0.956 75 S CB 1.196 64.355 63.200 -0.070 0.000 0.900 75 S HN 0.518 nan 8.310 nan 0.000 0.510 76 G N 0.985 109.764 108.800 -0.035 0.000 2.697 76 G HA2 0.181 4.141 3.960 -0.000 0.000 0.686 76 G HA3 0.181 4.141 3.960 -0.000 0.000 0.686 76 G C 0.485 175.406 174.900 0.036 0.000 1.179 76 G CA -0.443 44.655 45.100 -0.004 0.000 0.765 76 G HN 0.412 nan 8.290 nan 0.000 0.649 77 A N 0.469 123.300 122.820 0.017 0.000 2.032 77 A HA 0.331 4.651 4.320 -0.000 0.000 0.221 77 A C 2.216 179.816 177.584 0.026 0.000 1.165 77 A CA 2.853 54.906 52.037 0.027 0.000 0.645 77 A CB -0.177 18.830 19.000 0.012 0.000 0.807 77 A HN 2.536 nan 8.150 nan 0.000 0.453 78 A N -1.427 121.402 122.820 0.016 0.000 2.676 78 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 78 A C 0.762 178.343 177.584 -0.005 0.000 1.132 78 A CA 0.424 52.456 52.037 -0.008 0.000 0.972 78 A CB -0.787 18.209 19.000 -0.007 0.000 1.197 78 A HN 0.994 nan 8.150 nan 0.000 0.524 79 A N 0.433 123.277 122.820 0.040 0.000 2.455 79 A HA 0.232 4.552 4.320 -0.000 0.000 0.244 79 A C 0.553 178.167 177.584 0.050 0.000 1.099 79 A CA -0.004 52.093 52.037 0.100 0.000 0.786 79 A CB -0.038 19.118 19.000 0.260 0.000 1.051 79 A HN 0.605 nan 8.150 nan 0.000 0.508 80 N N 0.390 119.177 118.700 0.145 0.000 2.918 80 N HA 0.447 5.187 4.740 -0.000 0.000 0.247 80 N C -1.473 174.262 175.510 0.375 0.000 1.117 80 N CA -0.126 53.035 53.050 0.185 0.000 1.005 80 N CB 0.031 38.618 38.487 0.166 0.000 1.297 80 N HN 0.599 nan 8.380 nan 0.000 0.513 81 Y N 0.169 120.585 120.300 0.193 0.000 2.702 81 Y HA 0.367 4.917 4.550 -0.000 0.000 0.336 81 Y C -2.179 173.703 175.900 -0.030 0.000 1.203 81 Y CA -1.365 56.717 58.100 -0.030 0.000 1.072 81 Y CB 0.643 39.053 38.460 -0.084 0.000 1.327 81 Y HN 0.125 nan 8.280 nan 0.000 0.456 82 K N 2.007 122.418 120.400 0.017 0.000 2.482 82 K HA 0.664 4.984 4.320 -0.000 0.000 0.251 82 K C -2.340 174.622 176.600 0.603 0.000 0.936 82 K CA -0.593 55.809 56.287 0.192 0.000 0.791 82 K CB 2.773 35.344 32.500 0.119 0.000 1.213 82 K HN 0.549 nan 8.250 nan 0.000 0.428 83 F N 2.624 122.810 119.950 0.393 0.000 2.458 83 F HA 0.497 5.024 4.527 -0.000 0.000 0.336 83 F C -0.639 175.397 175.800 0.394 0.000 1.114 83 F CA -0.990 57.240 58.000 0.384 0.000 0.987 83 F CB 1.591 40.796 39.000 0.343 0.000 1.130 83 F HN 0.509 nan 8.300 nan 0.000 0.458 84 R N 6.466 127.064 120.500 0.164 0.000 2.538 84 R HA 0.468 4.808 4.340 -0.000 0.000 0.292 84 R C -1.252 175.080 176.300 0.053 0.000 1.008 84 R CA -0.877 55.331 56.100 0.181 0.000 0.896 84 R CB 2.661 33.209 30.300 0.414 0.000 1.187 84 R HN 0.732 nan 8.270 nan 0.000 0.440 85 I N 4.703 125.283 120.570 0.016 0.000 2.306 85 I HA 0.186 4.356 4.170 -0.000 0.000 0.288 85 I C 1.120 177.224 176.117 -0.021 0.000 1.036 85 I CA -0.580 60.573 61.300 -0.244 0.000 1.221 85 I CB 0.446 38.153 38.000 -0.489 0.000 1.385 85 I HN 0.684 nan 8.210 nan 0.000 0.472 86 R N 5.129 125.621 120.500 -0.014 0.000 2.307 86 R HA 0.158 4.498 4.340 -0.000 0.000 0.199 86 R C -0.251 176.172 176.300 0.205 0.000 1.000 86 R CA -0.018 56.175 56.100 0.155 0.000 1.023 86 R CB -0.276 30.104 30.300 0.133 0.000 0.908 86 R HN 0.385 nan 8.270 nan 0.000 0.473 87 K N 1.367 121.791 120.400 0.040 0.000 2.138 87 K HA 0.349 4.669 4.320 -0.000 0.000 0.263 87 K C -0.913 175.728 176.600 0.070 0.000 0.965 87 K CA -0.694 55.654 56.287 0.102 0.000 0.868 87 K CB 1.038 33.510 32.500 -0.046 0.000 1.083 87 K HN -0.132 nan 8.250 nan 0.000 0.443 88 F N 2.674 122.564 119.950 -0.101 0.000 2.495 88 F HA 0.300 4.827 4.527 -0.000 0.000 0.327 88 F C -1.707 173.749 175.800 -0.572 0.000 1.103 88 F CA -2.481 55.307 58.000 -0.353 0.000 0.949 88 F CB 1.705 40.227 39.000 -0.796 0.000 1.142 88 F HN 0.281 nan 8.300 nan 0.000 0.457 89 P HA 0.075 nan 4.420 nan 0.000 0.256 89 P C 0.321 177.523 177.300 -0.164 0.000 1.688 89 P CA 0.479 63.499 63.100 -0.135 0.000 1.162 89 P CB -0.384 31.283 31.700 -0.054 0.000 1.870 90 F N 0.040 120.071 119.950 0.134 0.000 2.270 90 F HA -0.011 4.516 4.527 -0.000 0.000 0.295 90 F C 1.683 177.543 175.800 0.101 0.000 1.087 90 F CA 0.162 58.220 58.000 0.097 0.000 1.365 90 F CB -0.465 38.591 39.000 0.094 0.000 1.056 90 F HN 0.270 nan 8.300 nan 0.000 0.506 91 H N 1.220 120.417 119.070 0.212 0.000 3.145 91 H HA 0.194 4.750 4.556 -0.000 0.000 0.263 91 H C -0.404 174.984 175.328 0.101 0.000 1.057 91 H CA -0.508 55.633 56.048 0.155 0.000 1.477 91 H CB 0.149 30.000 29.762 0.147 0.000 1.529 91 H HN -0.244 nan 8.280 nan 0.000 0.508 92 V N 7.540 127.337 119.914 -0.194 0.000 2.572 92 V HA 0.062 4.181 4.120 -0.000 0.000 0.291 92 V C 0.729 176.785 176.094 -0.064 0.000 1.039 92 V CA -0.100 62.122 62.300 -0.129 0.000 1.055 92 V CB 0.190 31.896 31.823 -0.195 0.000 0.969 92 V HN 0.655 nan 8.190 nan 0.000 0.482 93 I N 3.220 123.756 120.570 -0.057 0.000 2.530 93 I HA 0.763 4.933 4.170 -0.000 0.000 0.297 93 I C -0.163 175.922 176.117 -0.054 0.000 1.011 93 I CA -1.023 60.240 61.300 -0.061 0.000 1.107 93 I CB 1.902 39.753 38.000 -0.248 0.000 1.285 93 I HN 0.548 nan 8.210 nan 0.000 0.436 94 R N 3.024 123.527 120.500 0.005 0.000 2.893 94 R HA 0.770 5.110 4.340 -0.000 0.000 0.245 94 R C -0.991 175.375 176.300 0.110 0.000 1.192 94 R CA -0.966 55.124 56.100 -0.016 0.000 1.077 94 R CB 1.627 31.802 30.300 -0.209 0.000 1.253 94 R HN 0.773 nan 8.270 nan 0.000 0.505 95 E N 0.680 120.906 120.200 0.042 0.000 2.347 95 E HA 0.086 4.436 4.350 -0.000 0.000 0.285 95 E C -1.611 174.994 176.600 0.008 0.000 0.925 95 E CA -0.655 55.791 56.400 0.077 0.000 0.779 95 E CB 1.594 31.382 29.700 0.147 0.000 1.233 95 E HN 0.530 nan 8.360 nan 0.000 0.414 96 N N 4.176 122.870 118.700 -0.009 0.000 2.968 96 N HA 0.093 4.833 4.740 -0.000 0.000 0.271 96 N C -0.806 174.709 175.510 0.008 0.000 1.174 96 N CA -0.162 52.882 53.050 -0.010 0.000 1.096 96 N CB 0.202 38.678 38.487 -0.019 0.000 1.403 96 N HN 0.414 nan 8.380 nan 0.000 0.522 110 G N 1.429 110.237 108.800 0.012 0.000 3.394 110 G HA2 0.120 4.080 3.960 -0.000 0.000 0.153 110 G HA3 0.120 4.080 3.960 -0.000 0.000 0.153 110 G C 0.191 175.097 174.900 0.009 0.000 1.355 110 G CA -0.186 44.919 45.100 0.008 0.000 1.281 110 G HN 0.387 nan 8.290 nan 0.000 0.738 111 M N 1.456 121.061 119.600 0.009 0.000 2.428 111 M HA 0.351 4.831 4.480 -0.000 0.000 0.239 111 M C 1.052 177.363 176.300 0.018 0.000 1.121 111 M CA -0.161 55.145 55.300 0.011 0.000 1.019 111 M CB -0.309 32.295 32.600 0.006 0.000 1.485 111 M HN 0.327 nan 8.290 nan 0.000 0.484 112 R N 0.942 121.453 120.500 0.018 0.000 2.490 112 R HA 0.377 4.717 4.340 -0.000 0.000 0.280 112 R C 0.405 176.724 176.300 0.032 0.000 1.077 112 R CA 0.668 56.781 56.100 0.021 0.000 1.065 112 R CB 0.510 30.820 30.300 0.017 0.000 1.003 112 R HN 0.259 nan 8.270 nan 0.000 0.470 113 A N 4.621 127.464 122.820 0.038 0.000 2.364 113 A HA -0.113 4.207 4.320 -0.000 0.000 0.288 113 A C -1.433 176.197 177.584 0.076 0.000 1.433 113 A CA 0.564 52.634 52.037 0.056 0.000 0.757 113 A CB -1.076 17.952 19.000 0.047 0.000 1.098 113 A HN 0.873 nan 8.150 nan 0.000 0.380 114 P HA 0.056 nan 4.420 nan 0.000 0.245 114 P C 0.351 177.700 177.300 0.082 0.000 1.206 114 P CA -0.009 63.129 63.100 0.065 0.000 0.781 114 P CB -0.041 31.682 31.700 0.037 0.000 0.994 115 F N 2.587 122.532 119.950 -0.008 0.000 2.546 115 F HA 0.274 4.801 4.527 -0.000 0.000 0.388 115 F C 1.319 177.120 175.800 0.003 0.000 1.051 115 F CA 0.015 58.005 58.000 -0.016 0.000 1.130 115 F CB -0.050 38.939 39.000 -0.018 0.000 1.044 115 F HN -0.075 nan 8.300 nan 0.000 0.553 116 G N 5.845 114.439 108.800 -0.342 0.000 2.647 116 G HA2 0.176 4.136 3.960 -0.000 0.000 0.271 116 G HA3 0.176 4.136 3.960 -0.000 0.000 0.271 116 G C -0.858 173.979 174.900 -0.104 0.000 1.300 116 G CA -0.673 44.319 45.100 -0.180 0.000 0.997 116 G HN 0.807 nan 8.290 nan 0.000 0.533 117 K N -0.292 120.096 120.400 -0.020 0.000 2.207 117 K HA 0.504 4.824 4.320 -0.000 0.000 0.255 117 K C -3.036 173.580 176.600 0.027 0.000 0.941 117 K CA -1.919 54.392 56.287 0.040 0.000 0.825 117 K CB 2.304 34.835 32.500 0.052 0.000 1.119 117 K HN 0.067 nan 8.250 nan 0.000 0.430 118 P HA -0.138 nan 4.420 nan 0.000 0.262 118 P C 0.292 177.594 177.300 0.003 0.000 1.182 118 P CA -0.186 62.934 63.100 0.033 0.000 0.761 118 P CB 0.628 32.352 31.700 0.040 0.000 0.795 119 V N 0.983 120.880 119.914 -0.029 0.000 3.485 119 V HA 0.647 4.767 4.120 -0.000 0.000 0.280 119 V C 0.533 176.588 176.094 -0.065 0.000 1.495 119 V CA 0.758 63.037 62.300 -0.035 0.000 1.018 119 V CB 0.185 31.993 31.823 -0.024 0.000 0.818 119 V HN 0.650 nan 8.190 nan 0.000 0.436 120 G N 0.395 109.129 108.800 -0.110 0.000 2.340 120 G HA2 0.547 4.507 3.960 -0.000 0.000 0.299 120 G HA3 0.547 4.507 3.960 -0.000 0.000 0.299 120 G C -0.826 173.969 174.900 -0.175 0.000 1.291 120 G CA 0.263 45.288 45.100 -0.125 0.000 0.841 120 G HN 0.790 nan 8.290 nan 0.000 0.500 121 T N -2.583 111.841 114.554 -0.217 0.000 2.901 121 T HA 0.966 5.316 4.350 -0.000 0.000 0.293 121 T C -0.320 174.370 174.700 -0.016 0.000 1.084 121 T CA -0.031 61.979 62.100 -0.149 0.000 1.008 121 T CB 1.903 70.632 68.868 -0.230 0.000 1.170 121 T HN 2.320 nan 8.240 nan 0.000 0.509 122 A N 0.364 123.212 122.820 0.047 0.000 2.594 122 A HA 0.905 5.225 4.320 -0.000 0.000 0.295 122 A C -0.810 176.834 177.584 0.101 0.000 1.071 122 A CA -0.752 51.335 52.037 0.084 0.000 0.685 122 A CB 1.174 20.236 19.000 0.103 0.000 1.285 122 A HN 1.615 nan 8.150 nan 0.000 0.405 123 A N 1.172 124.024 122.820 0.054 0.000 2.292 123 A HA 0.714 5.034 4.320 -0.000 0.000 0.319 123 A C -0.031 177.579 177.584 0.045 0.000 1.206 123 A CA -0.583 51.485 52.037 0.052 0.000 0.835 123 A CB 0.491 19.486 19.000 -0.008 0.000 1.164 123 A HN 0.713 nan 8.150 nan 0.000 0.505 124 R N 1.790 122.331 120.500 0.068 0.000 2.196 124 R HA 0.439 4.779 4.340 -0.000 0.000 0.340 124 R C -1.139 175.183 176.300 0.038 0.000 1.043 124 R CA -0.209 55.902 56.100 0.018 0.000 0.883 124 R CB 1.029 31.333 30.300 0.007 0.000 1.078 124 R HN 0.478 nan 8.270 nan 0.000 0.462 125 V N 3.628 123.527 119.914 -0.026 0.000 2.459 125 V HA 0.206 4.326 4.120 -0.000 0.000 0.295 125 V C -0.236 175.820 176.094 -0.064 0.000 1.029 125 V CA -0.908 61.384 62.300 -0.013 0.000 0.874 125 V CB 1.524 33.313 31.823 -0.056 0.000 0.985 125 V HN 0.691 nan 8.190 nan 0.000 0.438 126 H N 1.820 120.865 119.070 -0.042 0.000 2.487 126 H HA 0.530 5.086 4.556 -0.000 0.000 0.333 126 H C 0.847 176.153 175.328 -0.038 0.000 1.114 126 H CA 0.707 56.734 56.048 -0.035 0.000 1.310 126 H CB 1.368 31.112 29.762 -0.031 0.000 1.462 126 H HN 0.905 nan 8.280 nan 0.000 0.516 127 G N 1.175 109.990 108.800 0.025 0.000 2.178 127 G HA2 0.272 4.232 3.960 -0.000 0.000 0.244 127 G HA3 0.272 4.232 3.960 -0.000 0.000 0.244 127 G C 0.682 175.603 174.900 0.035 0.000 1.213 127 G CA 0.444 45.551 45.100 0.013 0.000 0.912 127 G HN 1.041 nan 8.290 nan 0.000 0.474 128 A N 1.966 124.795 122.820 0.016 0.000 3.595 128 A HA -0.180 4.140 4.320 -0.000 0.000 0.236 128 A C 0.852 178.447 177.584 0.018 0.000 1.044 128 A CA 0.690 52.741 52.037 0.023 0.000 1.645 128 A CB -2.163 16.856 19.000 0.031 0.000 0.926 128 A HN 0.754 nan 8.150 nan 0.000 0.816 129 N N 1.230 119.920 118.700 -0.016 0.000 2.467 129 N HA 0.416 5.156 4.740 -0.000 0.000 0.262 129 N C -0.221 175.230 175.510 -0.098 0.000 1.234 129 N CA 0.077 53.064 53.050 -0.104 0.000 0.952 129 N CB 0.162 38.583 38.487 -0.110 0.000 1.158 129 N HN 0.715 nan 8.380 nan 0.000 0.463 130 H N 0.575 119.608 119.070 -0.063 0.000 2.467 130 H HA 0.201 4.757 4.556 -0.000 0.000 0.326 130 H C 0.658 175.887 175.328 -0.165 0.000 1.094 130 H CA -0.542 55.431 56.048 -0.124 0.000 1.253 130 H CB 1.754 31.445 29.762 -0.118 0.000 1.439 130 H HN 0.589 nan 8.280 nan 0.000 0.479 131 I N 1.526 121.990 120.570 -0.176 0.000 2.867 131 I HA 0.135 4.305 4.170 -0.000 0.000 0.265 131 I C -0.469 175.330 176.117 -0.529 0.000 1.162 131 I CA 0.278 61.354 61.300 -0.373 0.000 1.471 131 I CB 0.407 38.123 38.000 -0.473 0.000 1.123 131 I HN 0.261 nan 8.210 nan 0.000 0.440 132 F N 1.631 121.371 119.950 -0.350 0.000 2.532 132 F HA 0.532 5.059 4.527 -0.000 0.000 0.321 132 F C -0.416 175.143 175.800 -0.402 0.000 1.089 132 F CA -0.966 56.755 58.000 -0.465 0.000 0.926 132 F CB 1.969 40.541 39.000 -0.712 0.000 1.168 132 F HN -0.287 nan 8.300 nan 0.000 0.459 133 I N 2.670 123.264 120.570 0.041 0.000 2.571 133 I HA 0.564 4.734 4.170 -0.000 0.000 0.289 133 I C -0.600 175.489 176.117 -0.045 0.000 1.115 133 I CA -0.688 60.554 61.300 -0.097 0.000 1.045 133 I CB 1.265 39.035 38.000 -0.384 0.000 1.238 133 I HN 0.630 nan 8.210 nan 0.000 0.424 134 A N 6.469 129.317 122.820 0.047 0.000 2.384 134 A HA 0.900 5.220 4.320 -0.000 0.000 0.312 134 A C -1.775 175.572 177.584 -0.394 0.000 1.113 134 A CA -0.556 51.534 52.037 0.089 0.000 0.779 134 A CB 1.874 20.935 19.000 0.102 0.000 1.307 134 A HN 0.678 nan 8.150 nan 0.000 0.436 135 W N 1.314 122.594 121.300 -0.032 0.000 2.715 135 W HA 0.571 5.231 4.660 -0.000 0.000 0.331 135 W C -0.996 175.258 176.519 -0.442 0.000 1.031 135 W CA -0.472 56.717 57.345 -0.260 0.000 1.237 135 W CB 1.843 31.044 29.460 -0.432 0.000 1.378 135 W HN 0.631 nan 8.180 nan 0.000 0.454 136 V N 4.413 124.355 119.914 0.046 0.000 3.114 136 V HA 0.464 4.584 4.120 -0.000 0.000 0.308 136 V C -0.455 175.833 176.094 0.322 0.000 1.168 136 V CA -0.867 61.532 62.300 0.164 0.000 1.015 136 V CB 2.344 34.168 31.823 0.001 0.000 1.050 136 V HN 0.485 nan 8.190 nan 0.000 0.433 137 N N 3.254 122.139 118.700 0.309 0.000 2.463 137 N HA 0.401 5.141 4.740 -0.000 0.000 0.270 137 N C -2.700 172.874 175.510 0.107 0.000 1.205 137 N CA -1.439 51.731 53.050 0.200 0.000 0.974 137 N CB 0.723 39.299 38.487 0.147 0.000 1.197 137 N HN 0.428 nan 8.380 nan 0.000 0.504 138 P HA -0.036 nan 4.420 nan 0.000 0.231 138 P C -0.532 176.780 177.300 0.020 0.000 1.210 138 P CA 1.091 64.215 63.100 0.039 0.000 1.332 138 P CB -0.324 31.395 31.700 0.032 0.000 1.594 139 D N 1.448 121.852 120.400 0.006 0.000 3.629 139 D HA 0.128 4.768 4.640 -0.000 0.000 0.306 139 D C -2.498 173.762 176.300 -0.066 0.000 1.431 139 D CA -1.128 52.859 54.000 -0.021 0.000 0.748 139 D CB -0.225 40.572 40.800 -0.005 0.000 1.315 139 D HN 0.033 nan 8.370 nan 0.000 0.667 140 P HA 0.153 nan 4.420 nan 0.000 0.248 140 P C 0.255 177.477 177.300 -0.130 0.000 1.550 140 P CA 0.124 63.153 63.100 -0.119 0.000 1.252 140 P CB 0.078 31.727 31.700 -0.085 0.000 1.869 141 N N 0.551 119.149 118.700 -0.170 0.000 2.356 141 N HA -0.042 4.698 4.740 -0.000 0.000 0.178 141 N C 1.644 177.040 175.510 -0.190 0.000 1.075 141 N CA 0.292 53.266 53.050 -0.126 0.000 0.889 141 N CB 0.170 38.548 38.487 -0.182 0.000 0.999 141 N HN 0.170 nan 8.380 nan 0.000 0.464 142 V N 1.193 120.882 119.914 -0.374 0.000 2.407 142 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 142 V C 1.891 177.593 176.094 -0.654 0.000 1.055 142 V CA 1.782 63.680 62.300 -0.669 0.000 1.049 142 V CB -0.245 31.102 31.823 -0.794 0.000 0.662 142 V HN 0.156 nan 8.190 nan 0.000 0.455 143 E N -0.461 119.515 120.200 -0.373 0.000 2.171 143 E HA -0.295 4.055 4.350 -0.000 0.000 0.197 143 E C 2.096 178.616 176.600 -0.134 0.000 0.997 143 E CA 1.631 57.920 56.400 -0.185 0.000 0.810 143 E CB -0.001 29.646 29.700 -0.088 0.000 0.738 143 E HN 0.775 nan 8.360 nan 0.000 0.467 144 E N -0.171 119.928 120.200 -0.169 0.000 2.170 144 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 144 E C 1.644 178.056 176.600 -0.313 0.000 0.981 144 E CA 0.920 57.202 56.400 -0.196 0.000 0.830 144 E CB -0.062 29.542 29.700 -0.159 0.000 0.775 144 E HN 0.230 nan 8.360 nan 0.000 0.470 145 A N -0.029 122.620 122.820 -0.284 0.000 2.070 145 A HA -0.127 4.192 4.320 -0.000 0.000 0.220 145 A C 1.451 178.977 177.584 -0.097 0.000 1.159 145 A CA 1.140 53.019 52.037 -0.263 0.000 0.656 145 A CB -0.743 18.015 19.000 -0.404 0.000 0.800 145 A HN 0.415 nan 8.150 nan 0.000 0.453 146 W N -0.587 120.628 121.300 -0.142 0.000 2.812 146 W HA 0.210 4.870 4.660 -0.000 0.000 0.263 146 W C 2.197 178.666 176.519 -0.083 0.000 1.284 146 W CA 0.035 57.326 57.345 -0.090 0.000 1.430 146 W CB -0.474 28.965 29.460 -0.036 0.000 1.088 146 W HN 0.361 nan 8.180 nan 0.000 0.623 147 R N 1.120 121.678 120.500 0.097 0.000 2.148 147 R HA -0.097 4.243 4.340 -0.000 0.000 0.227 147 R C 1.814 178.105 176.300 -0.015 0.000 1.103 147 R CA 1.067 57.180 56.100 0.022 0.000 0.983 147 R CB 0.003 30.278 30.300 -0.042 0.000 0.874 147 R HN 0.132 nan 8.270 nan 0.000 0.451 148 R N -0.763 119.704 120.500 -0.055 0.000 2.210 148 R HA 0.116 4.456 4.340 -0.000 0.000 0.203 148 R C 2.108 178.408 176.300 -0.000 0.000 1.010 148 R CA 0.678 56.737 56.100 -0.069 0.000 1.008 148 R CB 0.082 30.286 30.300 -0.160 0.000 0.923 148 R HN 0.134 nan 8.270 nan 0.000 0.469 149 A N 2.690 125.548 122.820 0.063 0.000 1.854 149 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 149 A C 1.928 179.562 177.584 0.082 0.000 1.192 149 A CA 1.228 53.317 52.037 0.087 0.000 0.611 149 A CB -0.260 18.808 19.000 0.112 0.000 0.832 149 A HN 0.167 nan 8.150 nan 0.000 0.442 150 K N -0.782 119.658 120.400 0.066 0.000 2.589 150 K HA -0.007 4.313 4.320 -0.000 0.000 0.192 150 K C 1.250 177.864 176.600 0.022 0.000 1.029 150 K CA 1.144 57.454 56.287 0.038 0.000 1.031 150 K CB -0.255 32.257 32.500 0.021 0.000 0.821 150 K HN 0.354 nan 8.250 nan 0.000 0.502 151 M N 1.148 120.761 119.600 0.021 0.000 2.476 151 M HA 0.072 4.552 4.480 -0.000 0.000 0.262 151 M C 0.765 177.069 176.300 0.007 0.000 1.111 151 M CA 1.279 56.582 55.300 0.005 0.000 1.127 151 M CB 0.380 32.976 32.600 -0.007 0.000 1.376 151 M HN 0.018 nan 8.290 nan 0.000 0.465 152 K N -0.138 120.273 120.400 0.018 0.000 2.537 152 K HA 0.301 4.621 4.320 -0.000 0.000 0.206 152 K C -0.804 175.807 176.600 0.017 0.000 1.041 152 K CA -0.164 56.132 56.287 0.016 0.000 1.090 152 K CB 0.756 33.267 32.500 0.018 0.000 0.833 152 K HN 0.186 nan 8.250 nan 0.000 0.493 153 V N -3.381 116.543 119.914 0.016 0.000 2.823 153 V HA 0.299 4.419 4.120 -0.000 0.000 0.312 153 V C 1.241 177.334 176.094 -0.001 0.000 1.072 153 V CA -0.900 61.404 62.300 0.006 0.000 0.937 153 V CB 1.595 33.419 31.823 0.002 0.000 1.013 153 V HN -0.020 nan 8.190 nan 0.000 0.430 154 T N 2.104 116.655 114.554 -0.005 0.000 2.570 154 T HA -0.060 4.289 4.350 -0.000 0.000 0.266 154 T C -0.731 173.962 174.700 -0.012 0.000 1.071 154 T CA 2.411 64.507 62.100 -0.007 0.000 1.172 154 T CB -1.437 67.427 68.868 -0.006 0.000 0.864 154 T HN 0.888 nan 8.240 nan 0.000 0.421 155 P HA 0.179 nan 4.420 nan 0.000 0.272 155 P C -0.529 176.761 177.300 -0.016 0.000 1.240 155 P CA 0.145 63.232 63.100 -0.022 0.000 0.791 155 P CB 0.366 32.047 31.700 -0.032 0.000 0.978 156 T N 1.258 115.803 114.554 -0.015 0.000 2.904 156 T HA 0.464 4.814 4.350 -0.000 0.000 0.290 156 T C 0.499 175.191 174.700 -0.014 0.000 1.018 156 T CA -0.015 62.079 62.100 -0.011 0.000 1.075 156 T CB 0.147 69.010 68.868 -0.009 0.000 0.986 156 T HN 0.245 nan 8.240 nan 0.000 0.523 157 I N 2.059 122.623 120.570 -0.010 0.000 2.934 157 I HA 0.408 4.578 4.170 -0.000 0.000 0.306 157 I C -0.388 175.726 176.117 -0.005 0.000 1.110 157 I CA -1.121 60.169 61.300 -0.016 0.000 1.019 157 I CB 2.368 40.352 38.000 -0.026 0.000 1.227 157 I HN 0.442 nan 8.210 nan 0.000 0.434 158 N N 4.205 122.899 118.700 -0.010 0.000 2.392 158 N HA 0.473 5.213 4.740 -0.000 0.000 0.283 158 N C -1.287 174.229 175.510 0.010 0.000 1.003 158 N CA -0.381 52.672 53.050 0.005 0.000 0.892 158 N CB 1.608 40.099 38.487 0.006 0.000 1.193 158 N HN 0.465 nan 8.380 nan 0.000 0.487 159 I N 2.452 123.052 120.570 0.049 0.000 2.291 159 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 159 I C 0.025 176.201 176.117 0.099 0.000 1.050 159 I CA -0.470 60.898 61.300 0.112 0.000 1.245 159 I CB 0.728 38.839 38.000 0.185 0.000 1.405 159 I HN 0.313 nan 8.210 nan 0.000 0.478 160 D N 5.053 125.502 120.400 0.083 0.000 2.217 160 D HA 0.235 4.875 4.640 -0.000 0.000 0.243 160 D C -0.800 175.543 176.300 0.072 0.000 1.054 160 D CA -0.065 53.969 54.000 0.057 0.000 0.838 160 D CB 2.111 42.921 40.800 0.018 0.000 1.162 160 D HN 0.318 nan 8.370 nan 0.000 0.472 161 S N 2.052 117.784 115.700 0.053 0.000 2.475 161 S HA 0.515 4.985 4.470 -0.000 0.000 0.298 161 S C 0.381 174.995 174.600 0.025 0.000 1.119 161 S CA -0.418 57.807 58.200 0.041 0.000 1.085 161 S CB 1.225 64.447 63.200 0.037 0.000 1.028 161 S HN 0.443 nan 8.310 nan 0.000 0.489 162 S N 4.235 119.945 115.700 0.017 0.000 2.910 162 S HA 0.362 4.832 4.470 -0.000 0.000 0.167 162 S C -2.389 172.243 174.600 0.054 0.000 0.681 162 S CA -0.274 57.943 58.200 0.028 0.000 0.828 162 S CB -1.159 62.050 63.200 0.015 0.000 0.739 162 S HN 0.577 nan 8.310 nan 0.000 0.611 163 P HA 0.507 nan 4.420 nan 0.000 0.268 163 P C -1.370 175.980 177.300 0.083 0.000 1.282 163 P CA 0.504 63.662 63.100 0.097 0.000 0.880 163 P CB 0.433 32.221 31.700 0.146 0.000 0.971 164 A N 3.272 126.129 122.820 0.062 0.000 2.001 164 A HA 0.436 4.756 4.320 -0.000 0.000 0.259 164 A C 0.700 178.308 177.584 0.040 0.000 1.410 164 A CA -0.283 51.785 52.037 0.053 0.000 1.208 164 A CB -0.444 18.584 19.000 0.047 0.000 1.163 164 A HN 0.430 nan 8.150 nan 0.000 0.651 165 G N 0.305 109.128 108.800 0.039 0.000 3.518 165 G HA2 0.239 4.199 3.960 -0.000 0.000 0.273 165 G HA3 0.239 4.199 3.960 -0.000 0.000 0.273 165 G C 0.106 175.023 174.900 0.027 0.000 1.199 165 G CA -0.108 45.011 45.100 0.031 0.000 0.899 165 G HN 0.677 nan 8.290 nan 0.000 0.533 166 N N 1.118 119.835 118.700 0.028 0.000 3.271 166 N HA 0.445 5.185 4.740 -0.000 0.000 0.303 166 N C 0.568 176.089 175.510 0.019 0.000 1.415 166 N CA -0.483 52.581 53.050 0.024 0.000 1.159 166 N CB 1.084 39.588 38.487 0.028 0.000 1.432 166 N HN 0.277 nan 8.380 nan 0.000 0.521 167 A N 0.000 122.830 122.820 0.017 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.045 52.037 0.013 0.000 0.836 167 A CB 0.000 19.008 19.000 0.014 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486