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 1oe8_1_B DATA FIRST_RESID 3 DATA SEQUENCE GDHIKVIYFN GRGRAESIRM TLVAAGVNYE DERISFQDWP KIKPTIPGGR DATA SEQUENCE LPAVKITDNH GHVKWMVESL AIARYMAKKH HMMGGTEEEY YNVEKLIGQA DATA SEQUENCE EDLEHEYYKT LMKPEEEKQK IIKEILNGKV PVLLDIICES LKASTGKLAV DATA SEQUENCE GDKVTLADLV LIAVIDHVTD LDKEFLTGKY PEIHKHRENL LASSPRLAKY DATA SEQUENCE LSDRA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 3 G C 0.000 174.891 174.900 -0.015 0.000 0.946 3 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 4 D N 1.316 121.717 120.400 0.002 0.000 2.450 4 D HA 0.166 4.804 4.640 -0.003 0.000 0.247 4 D C 0.048 176.394 176.300 0.076 0.000 1.162 4 D CA 0.577 54.594 54.000 0.029 0.000 0.879 4 D CB 0.509 41.324 40.800 0.024 0.000 1.163 4 D HN 0.345 nan 8.370 nan 0.000 0.472 5 H N 3.015 122.069 119.070 -0.028 0.000 2.459 5 H HA 0.427 4.982 4.556 -0.002 0.000 0.332 5 H C -0.621 174.699 175.328 -0.014 0.000 1.094 5 H CA -0.696 55.340 56.048 -0.020 0.000 1.224 5 H CB 0.817 30.559 29.762 -0.034 0.000 1.449 5 H HN 0.297 nan 8.280 nan 0.000 0.484 6 I N 5.551 125.897 120.570 -0.374 0.000 2.382 6 I HA 0.188 4.357 4.170 -0.003 0.000 0.286 6 I C -0.275 175.690 176.117 -0.253 0.000 1.002 6 I CA -0.405 60.774 61.300 -0.201 0.000 1.135 6 I CB 1.455 39.415 38.000 -0.066 0.000 1.288 6 I HN 0.338 nan 8.210 nan 0.000 0.448 7 K N 6.008 126.313 120.400 -0.160 0.000 2.244 7 K HA 0.625 4.944 4.320 -0.003 0.000 0.260 7 K C -1.345 175.260 176.600 0.008 0.000 0.951 7 K CA -0.582 55.670 56.287 -0.057 0.000 0.826 7 K CB 1.857 34.342 32.500 -0.026 0.000 1.108 7 K HN 0.332 nan 8.250 nan 0.000 0.433 8 V N 6.367 126.339 119.914 0.098 0.000 2.350 8 V HA 0.350 4.469 4.120 -0.003 0.000 0.276 8 V C -0.117 176.116 176.094 0.231 0.000 1.028 8 V CA -0.661 61.699 62.300 0.101 0.000 0.860 8 V CB 0.976 32.796 31.823 -0.005 0.000 0.990 8 V HN 0.660 nan 8.190 nan 0.000 0.453 9 I N 7.426 128.109 120.570 0.188 0.000 2.330 9 I HA 0.604 4.773 4.170 -0.003 0.000 0.289 9 I C -0.436 175.739 176.117 0.095 0.000 1.001 9 I CA -0.454 60.926 61.300 0.132 0.000 1.193 9 I CB 0.848 38.920 38.000 0.120 0.000 1.345 9 I HN 0.779 nan 8.210 nan 0.000 0.461 10 Y N 3.214 123.413 120.300 -0.167 0.000 2.764 10 Y HA 0.539 5.088 4.550 -0.002 0.000 0.331 10 Y C -0.911 174.802 175.900 -0.312 0.000 1.280 10 Y CA -1.084 56.858 58.100 -0.264 0.000 1.065 10 Y CB 0.740 39.152 38.460 -0.079 0.000 1.319 10 Y HN 0.264 nan 8.280 nan 0.000 0.453 11 F N -0.331 119.576 119.950 -0.072 0.000 2.480 11 F HA 0.306 4.832 4.527 -0.003 0.000 0.280 11 F C 0.582 176.400 175.800 0.030 0.000 1.002 11 F CA -0.113 57.785 58.000 -0.170 0.000 1.325 11 F CB 0.208 39.090 39.000 -0.198 0.000 1.134 11 F HN 0.342 nan 8.300 nan 0.000 0.646 12 N N 0.486 119.455 118.700 0.448 0.000 2.509 12 N HA 0.188 4.927 4.740 -0.003 0.000 0.287 12 N C 1.093 176.851 175.510 0.415 0.000 1.121 12 N CA 0.343 53.593 53.050 0.333 0.000 0.977 12 N CB 1.519 40.143 38.487 0.227 0.000 1.167 12 N HN 0.203 nan 8.380 nan 0.000 0.476 13 G N 0.813 109.801 108.800 0.312 0.000 2.443 13 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.219 13 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.219 13 G C 0.649 175.621 174.900 0.119 0.000 1.131 13 G CA 0.583 45.828 45.100 0.242 0.000 0.775 13 G HN 0.418 nan 8.290 nan 0.000 0.547 14 R N -0.089 120.504 120.500 0.154 0.000 2.655 14 R HA 0.337 4.676 4.340 -0.003 0.000 0.261 14 R C -0.046 176.427 176.300 0.288 0.000 1.624 14 R CA 0.043 56.229 56.100 0.143 0.000 1.655 14 R CB 0.988 31.353 30.300 0.108 0.000 1.356 14 R HN 0.288 nan 8.270 nan 0.000 0.684 15 G N -0.219 108.718 108.800 0.228 0.000 3.252 15 G HA2 0.188 4.146 3.960 -0.003 0.000 0.181 15 G HA3 0.188 4.146 3.960 -0.003 0.000 0.181 15 G C 0.418 175.444 174.900 0.211 0.000 1.187 15 G CA -0.492 44.776 45.100 0.280 0.000 0.886 15 G HN 0.244 nan 8.290 nan 0.000 0.615 16 R N -0.148 120.460 120.500 0.181 0.000 2.237 16 R HA 0.041 4.380 4.340 -0.003 0.000 0.219 16 R C 2.415 178.752 176.300 0.061 0.000 1.080 16 R CA 1.014 57.198 56.100 0.139 0.000 0.995 16 R CB -0.152 30.220 30.300 0.119 0.000 0.875 16 R HN 0.370 nan 8.270 nan 0.000 0.462 17 A N 0.642 123.472 122.820 0.018 0.000 2.119 17 A HA -0.115 4.204 4.320 -0.003 0.000 0.217 17 A C 1.828 179.339 177.584 -0.123 0.000 1.153 17 A CA 0.861 52.852 52.037 -0.077 0.000 0.692 17 A CB -0.076 18.806 19.000 -0.196 0.000 0.799 17 A HN 0.130 nan 8.150 nan 0.000 0.458 18 E N 0.970 121.129 120.200 -0.069 0.000 2.160 18 E HA -0.165 4.183 4.350 -0.003 0.000 0.195 18 E C 2.247 178.789 176.600 -0.098 0.000 0.991 18 E CA 1.616 57.973 56.400 -0.071 0.000 0.810 18 E CB -0.302 29.382 29.700 -0.026 0.000 0.742 18 E HN 0.721 nan 8.360 nan 0.000 0.466 19 S N -0.511 115.146 115.700 -0.071 0.000 2.399 19 S HA -0.146 4.322 4.470 -0.003 0.000 0.231 19 S C 2.086 176.618 174.600 -0.114 0.000 1.022 19 S CA 1.151 59.307 58.200 -0.073 0.000 0.983 19 S CB -0.445 62.738 63.200 -0.029 0.000 0.803 19 S HN 0.292 nan 8.310 nan 0.000 0.480 20 I N 1.483 121.970 120.570 -0.138 0.000 2.277 20 I HA -0.066 4.102 4.170 -0.003 0.000 0.243 20 I C 3.088 179.002 176.117 -0.338 0.000 1.094 20 I CA 0.998 62.185 61.300 -0.187 0.000 1.393 20 I CB -0.228 37.664 38.000 -0.180 0.000 1.078 20 I HN 0.200 nan 8.210 nan 0.000 0.417 21 R N 0.350 120.608 120.500 -0.402 0.000 2.081 21 R HA -0.107 4.231 4.340 -0.003 0.000 0.235 21 R C 2.310 178.297 176.300 -0.522 0.000 1.131 21 R CA 1.397 57.140 56.100 -0.594 0.000 0.960 21 R CB -0.331 29.721 30.300 -0.413 0.000 0.856 21 R HN 0.339 nan 8.270 nan 0.000 0.436 22 M N -0.222 119.136 119.600 -0.403 0.000 2.229 22 M HA -0.112 4.367 4.480 -0.003 0.000 0.264 22 M C 1.970 178.117 176.300 -0.255 0.000 1.063 22 M CA 1.470 56.548 55.300 -0.371 0.000 1.114 22 M CB -0.193 32.287 32.600 -0.199 0.000 1.387 22 M HN 0.111 nan 8.290 nan 0.000 0.420 23 T N 1.128 115.560 114.554 -0.204 0.000 2.857 23 T HA -0.020 4.329 4.350 -0.003 0.000 0.266 23 T C 1.796 176.387 174.700 -0.182 0.000 1.048 23 T CA 1.010 63.021 62.100 -0.148 0.000 1.139 23 T CB -0.199 68.607 68.868 -0.103 0.000 0.874 23 T HN 0.324 nan 8.240 nan 0.000 0.455 24 L N 0.590 121.674 121.223 -0.232 0.000 2.093 24 L HA -0.032 4.306 4.340 -0.003 0.000 0.208 24 L C 2.631 179.417 176.870 -0.140 0.000 1.085 24 L CA 0.672 55.389 54.840 -0.205 0.000 0.755 24 L CB -0.770 41.162 42.059 -0.212 0.000 0.904 24 L HN 0.118 nan 8.230 nan 0.000 0.435 25 V N 0.496 120.312 119.914 -0.163 0.000 2.295 25 V HA -0.294 3.824 4.120 -0.003 0.000 0.246 25 V C 2.751 178.773 176.094 -0.119 0.000 1.049 25 V CA 1.976 64.195 62.300 -0.135 0.000 1.024 25 V CB -0.835 30.806 31.823 -0.304 0.000 0.648 25 V HN 0.490 nan 8.190 nan 0.000 0.447 26 A N -0.521 122.220 122.820 -0.132 0.000 2.067 26 A HA 0.094 4.413 4.320 -0.003 0.000 0.219 26 A C 2.174 179.701 177.584 -0.094 0.000 1.158 26 A CA 1.595 53.579 52.037 -0.089 0.000 0.661 26 A CB -0.425 18.532 19.000 -0.072 0.000 0.801 26 A HN 0.580 nan 8.150 nan 0.000 0.452 27 A N -1.771 120.954 122.820 -0.158 0.000 2.238 27 A HA 0.437 4.755 4.320 -0.003 0.000 0.210 27 A C 1.640 179.106 177.584 -0.196 0.000 1.179 27 A CA 1.043 52.944 52.037 -0.226 0.000 0.827 27 A CB -0.695 17.974 19.000 -0.552 0.000 0.856 27 A HN 1.813 nan 8.150 nan 0.000 0.488 28 G N -0.903 107.816 108.800 -0.135 0.000 2.182 28 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.248 28 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.248 28 G C -0.098 174.744 174.900 -0.095 0.000 1.042 28 G CA 0.183 45.231 45.100 -0.087 0.000 0.775 28 G HN 0.820 nan 8.290 nan 0.000 0.501 29 V N 1.161 121.007 119.914 -0.114 0.000 2.370 29 V HA 0.412 4.531 4.120 -0.003 0.000 0.283 29 V C 0.346 176.455 176.094 0.026 0.000 1.023 29 V CA -1.333 60.920 62.300 -0.079 0.000 0.857 29 V CB 1.508 33.238 31.823 -0.156 0.000 0.985 29 V HN 0.372 nan 8.190 nan 0.000 0.443 30 N N 3.731 122.434 118.700 0.005 0.000 2.483 30 N HA 0.545 5.284 4.740 -0.003 0.000 0.269 30 N C -0.768 174.759 175.510 0.028 0.000 1.209 30 N CA -0.044 52.985 53.050 -0.036 0.000 0.969 30 N CB 1.483 39.930 38.487 -0.066 0.000 1.173 30 N HN 0.745 nan 8.380 nan 0.000 0.475 31 Y N -2.535 117.703 120.300 -0.104 0.000 2.713 31 Y HA 0.465 5.014 4.550 -0.002 0.000 0.335 31 Y C -0.861 174.970 175.900 -0.116 0.000 1.222 31 Y CA -1.254 56.752 58.100 -0.157 0.000 1.061 31 Y CB 0.906 39.288 38.460 -0.131 0.000 1.314 31 Y HN 0.430 nan 8.280 nan 0.000 0.453 32 E N 1.111 121.293 120.200 -0.031 0.000 2.183 32 E HA 0.322 4.670 4.350 -0.003 0.000 0.271 32 E C -1.576 175.140 176.600 0.194 0.000 0.919 32 E CA -0.829 55.571 56.400 0.001 0.000 0.781 32 E CB 1.298 31.015 29.700 0.029 0.000 1.140 32 E HN 0.647 nan 8.360 nan 0.000 0.402 33 D N 3.009 123.534 120.400 0.209 0.000 2.225 33 D HA 0.153 4.791 4.640 -0.003 0.000 0.248 33 D C -0.908 175.549 176.300 0.262 0.000 1.096 33 D CA 0.075 54.287 54.000 0.353 0.000 0.863 33 D CB 1.421 42.454 40.800 0.388 0.000 1.156 33 D HN 0.440 nan 8.370 nan 0.000 0.450 34 E N 2.690 123.034 120.200 0.240 0.000 2.235 34 E HA 0.219 4.567 4.350 -0.003 0.000 0.252 34 E C -0.877 175.598 176.600 -0.207 0.000 0.886 34 E CA -0.761 55.669 56.400 0.050 0.000 0.767 34 E CB 1.163 30.898 29.700 0.059 0.000 1.205 34 E HN 0.238 nan 8.360 nan 0.000 0.421 35 R N 5.443 125.754 120.500 -0.314 0.000 2.312 35 R HA 0.330 4.668 4.340 -0.003 0.000 0.311 35 R C -0.451 175.666 176.300 -0.304 0.000 1.004 35 R CA -0.576 55.126 56.100 -0.663 0.000 0.902 35 R CB 0.677 30.642 30.300 -0.559 0.000 1.073 35 R HN 0.465 nan 8.270 nan 0.000 0.457 36 I N 4.077 124.452 120.570 -0.324 0.000 2.331 36 I HA 0.136 4.304 4.170 -0.003 0.000 0.292 36 I C 0.563 176.705 176.117 0.042 0.000 0.998 36 I CA -0.260 60.981 61.300 -0.098 0.000 1.267 36 I CB 1.203 39.113 38.000 -0.150 0.000 1.386 36 I HN 0.706 nan 8.210 nan 0.000 0.476 37 S N 4.170 119.923 115.700 0.088 0.000 2.632 37 S HA 0.474 4.942 4.470 -0.003 0.000 0.267 37 S C 1.541 176.252 174.600 0.185 0.000 1.276 37 S CA -0.310 57.957 58.200 0.112 0.000 0.998 37 S CB 0.606 63.854 63.200 0.080 0.000 0.953 37 S HN 0.570 nan 8.310 nan 0.000 0.547 38 F N 1.415 121.437 119.950 0.120 0.000 2.161 38 F HA -0.118 4.407 4.527 -0.003 0.000 0.300 38 F C 2.788 178.681 175.800 0.155 0.000 1.089 38 F CA 1.728 59.794 58.000 0.110 0.000 1.282 38 F CB -1.611 37.402 39.000 0.022 0.000 1.010 38 F HN 0.897 nan 8.300 nan 0.000 0.485 39 Q N -0.347 119.521 119.800 0.113 0.000 2.170 39 Q HA -0.203 4.136 4.340 -0.003 0.000 0.203 39 Q C 0.626 176.701 176.000 0.125 0.000 0.976 39 Q CA 1.808 57.671 55.803 0.099 0.000 0.858 39 Q CB -0.844 27.933 28.738 0.065 0.000 0.907 39 Q HN 0.613 nan 8.270 nan 0.000 0.433 40 D N -0.444 120.054 120.400 0.164 0.000 2.349 40 D HA 0.000 4.639 4.640 -0.003 0.000 0.214 40 D C 1.179 177.632 176.300 0.255 0.000 1.063 40 D CA -0.122 53.975 54.000 0.161 0.000 0.847 40 D CB -0.403 40.480 40.800 0.139 0.000 0.933 40 D HN 0.380 nan 8.370 nan 0.000 0.513 41 W N 1.826 123.183 121.300 0.096 0.000 2.363 41 W HA -0.101 4.557 4.660 -0.003 0.000 0.296 41 W C -1.292 175.275 176.519 0.081 0.000 1.212 41 W CA 0.618 58.046 57.345 0.138 0.000 1.260 41 W CB -0.635 28.973 29.460 0.247 0.000 1.131 41 W HN 0.028 nan 8.180 nan 0.000 0.530 42 P HA -0.260 nan 4.420 nan 0.000 0.216 42 P C 1.420 178.581 177.300 -0.233 0.000 1.153 42 P CA 3.065 66.031 63.100 -0.222 0.000 0.858 42 P CB -0.398 31.256 31.700 -0.077 0.000 0.789 43 K N -0.810 119.517 120.400 -0.122 0.000 2.103 43 K HA -0.052 4.266 4.320 -0.003 0.000 0.204 43 K C 1.698 178.231 176.600 -0.111 0.000 1.052 43 K CA 1.396 57.627 56.287 -0.093 0.000 0.945 43 K CB -0.480 32.007 32.500 -0.022 0.000 0.722 43 K HN -0.010 nan 8.250 nan 0.000 0.443 44 I N 1.825 122.335 120.570 -0.100 0.000 2.852 44 I HA -0.050 4.118 4.170 -0.003 0.000 0.264 44 I C 2.328 178.298 176.117 -0.245 0.000 1.179 44 I CA 0.744 62.016 61.300 -0.048 0.000 1.480 44 I CB -0.817 37.278 38.000 0.159 0.000 1.111 44 I HN 0.313 nan 8.210 nan 0.000 0.441 45 K N 2.196 122.147 120.400 -0.747 0.000 2.032 45 K HA -0.187 4.132 4.320 -0.003 0.000 0.218 45 K C -0.633 175.697 176.600 -0.449 0.000 1.054 45 K CA 2.255 57.920 56.287 -1.037 0.000 0.941 45 K CB -0.912 30.702 32.500 -1.477 0.000 0.720 45 K HN 0.168 nan 8.250 nan 0.000 0.449 46 P HA -0.124 nan 4.420 nan 0.000 0.225 46 P C 0.883 178.076 177.300 -0.179 0.000 1.148 46 P CA 1.544 64.519 63.100 -0.209 0.000 0.779 46 P CB -0.203 31.398 31.700 -0.166 0.000 0.780 47 T N -3.947 110.509 114.554 -0.164 0.000 3.129 47 T HA 0.112 4.460 4.350 -0.003 0.000 0.251 47 T C 0.842 175.374 174.700 -0.279 0.000 1.117 47 T CA -0.040 61.978 62.100 -0.136 0.000 1.034 47 T CB -0.356 68.505 68.868 -0.010 0.000 0.968 47 T HN -0.160 nan 8.240 nan 0.000 0.526 48 I N 2.760 123.156 120.570 -0.290 0.000 2.339 48 I HA 0.422 4.591 4.170 -0.003 0.000 0.290 48 I C -2.644 173.192 176.117 -0.468 0.000 0.994 48 I CA -3.427 57.581 61.300 -0.488 0.000 1.191 48 I CB 1.091 39.038 38.000 -0.089 0.000 1.343 48 I HN -0.070 nan 8.210 nan 0.000 0.458 49 P HA 0.153 nan 4.420 nan 0.000 0.260 49 P C 0.920 178.107 177.300 -0.188 0.000 1.185 49 P CA 0.749 63.610 63.100 -0.398 0.000 0.763 49 P CB 0.461 31.905 31.700 -0.427 0.000 0.776 50 G N 3.268 111.997 108.800 -0.118 0.000 2.217 50 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.246 50 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.246 50 G C 0.881 175.781 174.900 -0.000 0.000 0.990 50 G CA 0.288 45.362 45.100 -0.043 0.000 0.627 50 G HN 0.999 nan 8.290 nan 0.000 0.522 51 G N -0.502 108.294 108.800 -0.006 0.000 2.225 51 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.267 51 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.267 51 G C 0.200 175.283 174.900 0.304 0.000 1.024 51 G CA 1.525 46.670 45.100 0.076 0.000 0.784 51 G HN 1.183 nan 8.290 nan 0.000 0.507 52 R N -1.362 119.294 120.500 0.260 0.000 2.698 52 R HA 0.711 5.049 4.340 -0.003 0.000 0.275 52 R C -0.119 176.269 176.300 0.147 0.000 1.001 52 R CA -0.993 55.273 56.100 0.278 0.000 0.896 52 R CB 1.550 31.945 30.300 0.159 0.000 1.218 52 R HN 0.136 nan 8.270 nan 0.000 0.462 53 L N 2.249 123.486 121.223 0.023 0.000 2.358 53 L HA 0.613 4.952 4.340 -0.003 0.000 0.268 53 L C -1.945 174.926 176.870 0.000 0.000 1.032 53 L CA -2.184 52.582 54.840 -0.125 0.000 0.805 53 L CB 1.473 43.142 42.059 -0.650 0.000 1.253 53 L HN 0.351 nan 8.230 nan 0.000 0.452 54 P HA 0.371 nan 4.420 nan 0.000 0.276 54 P C -1.394 175.942 177.300 0.061 0.000 1.252 54 P CA -0.340 62.769 63.100 0.016 0.000 0.802 54 P CB 1.438 33.171 31.700 0.054 0.000 1.035 55 A N 0.619 123.501 122.820 0.102 0.000 2.515 55 A HA 0.663 4.982 4.320 -0.003 0.000 0.296 55 A C -1.376 176.313 177.584 0.174 0.000 1.094 55 A CA -0.647 51.504 52.037 0.190 0.000 0.718 55 A CB 1.553 20.757 19.000 0.340 0.000 1.307 55 A HN 0.293 nan 8.150 nan 0.000 0.408 56 V N 1.471 121.482 119.914 0.162 0.000 2.588 56 V HA 0.467 4.586 4.120 -0.003 0.000 0.304 56 V C -0.228 175.824 176.094 -0.070 0.000 1.042 56 V CA -0.627 61.695 62.300 0.036 0.000 0.877 56 V CB 1.873 33.699 31.823 0.005 0.000 0.996 56 V HN 0.853 nan 8.190 nan 0.000 0.425 57 K N 5.554 125.802 120.400 -0.253 0.000 2.293 57 K HA 0.642 4.961 4.320 -0.003 0.000 0.267 57 K C -1.291 175.109 176.600 -0.334 0.000 1.010 57 K CA -0.479 55.449 56.287 -0.598 0.000 0.875 57 K CB 0.988 32.973 32.500 -0.858 0.000 1.106 57 K HN 0.619 nan 8.250 nan 0.000 0.450 58 I N 3.439 123.836 120.570 -0.287 0.000 2.362 58 I HA 0.190 4.358 4.170 -0.003 0.000 0.289 58 I C -0.422 175.631 176.117 -0.107 0.000 0.994 58 I CA -0.641 60.579 61.300 -0.134 0.000 1.158 58 I CB 2.148 40.108 38.000 -0.065 0.000 1.315 58 I HN 0.475 nan 8.210 nan 0.000 0.451 59 T N 4.560 119.091 114.554 -0.037 0.000 2.791 59 T HA 0.255 4.604 4.350 -0.003 0.000 0.288 59 T C -0.370 174.330 174.700 -0.001 0.000 0.999 59 T CA -0.728 61.359 62.100 -0.023 0.000 0.952 59 T CB 0.891 69.750 68.868 -0.016 0.000 0.938 59 T HN 0.623 nan 8.240 nan 0.000 0.444 60 D N 1.653 122.041 120.400 -0.020 0.000 2.411 60 D HA 0.049 4.688 4.640 -0.003 0.000 0.251 60 D C 1.104 177.341 176.300 -0.105 0.000 1.201 60 D CA -0.894 53.074 54.000 -0.054 0.000 0.996 60 D CB 0.272 41.036 40.800 -0.060 0.000 1.101 60 D HN 0.572 nan 8.370 nan 0.000 0.504 61 N N -1.427 117.176 118.700 -0.162 0.000 2.651 61 N HA -0.209 4.530 4.740 -0.003 0.000 0.193 61 N C 0.456 175.867 175.510 -0.165 0.000 1.149 61 N CA 0.719 53.668 53.050 -0.169 0.000 0.933 61 N CB -0.461 37.923 38.487 -0.171 0.000 0.974 61 N HN 0.485 nan 8.380 nan 0.000 0.448 62 H N -1.585 117.397 119.070 -0.147 0.000 2.652 62 H HA 0.285 4.840 4.556 -0.002 0.000 0.274 62 H C 1.030 176.117 175.328 -0.401 0.000 1.021 62 H CA -0.219 55.668 56.048 -0.268 0.000 1.187 62 H CB 0.914 30.461 29.762 -0.359 0.000 1.505 62 H HN 0.379 nan 8.280 nan 0.000 0.530 63 G N 1.243 109.944 108.800 -0.166 0.000 2.160 63 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.251 63 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.251 63 G C -0.394 174.443 174.900 -0.105 0.000 1.008 63 G CA -0.075 44.949 45.100 -0.126 0.000 0.724 63 G HN 0.574 nan 8.290 nan 0.000 0.514 64 H N -0.994 118.105 119.070 0.048 0.000 2.610 64 H HA 0.515 5.069 4.556 -0.003 0.000 0.336 64 H C 0.210 175.540 175.328 0.002 0.000 1.087 64 H CA -0.571 55.502 56.048 0.042 0.000 1.405 64 H CB 1.677 31.475 29.762 0.060 0.000 1.460 64 H HN 0.136 nan 8.280 nan 0.000 0.538 65 V N 3.735 123.729 119.914 0.133 0.000 2.547 65 V HA 0.280 4.399 4.120 -0.003 0.000 0.299 65 V C -0.138 175.951 176.094 -0.008 0.000 1.040 65 V CA -0.776 61.514 62.300 -0.017 0.000 0.913 65 V CB 1.652 33.453 31.823 -0.037 0.000 0.992 65 V HN 0.721 nan 8.190 nan 0.000 0.449 66 K N 3.062 123.402 120.400 -0.100 0.000 2.345 66 K HA 0.482 4.801 4.320 -0.003 0.000 0.255 66 K C -1.644 174.892 176.600 -0.106 0.000 0.934 66 K CA -0.403 55.872 56.287 -0.020 0.000 0.801 66 K CB 2.024 34.520 32.500 -0.007 0.000 1.137 66 K HN 0.576 nan 8.250 nan 0.000 0.424 67 W N 3.529 124.830 121.300 0.002 0.000 2.570 67 W HA 0.506 5.164 4.660 -0.004 0.000 0.337 67 W C -0.216 176.286 176.519 -0.029 0.000 1.067 67 W CA -0.605 56.740 57.345 -0.001 0.000 1.229 67 W CB 1.256 30.720 29.460 0.007 0.000 1.355 67 W HN 0.207 nan 8.180 nan 0.000 0.555 68 M N 3.738 123.480 119.600 0.237 0.000 2.457 68 M HA 0.632 5.111 4.480 -0.003 0.000 0.300 68 M C -0.550 175.840 176.300 0.150 0.000 1.141 68 M CA -1.125 54.240 55.300 0.108 0.000 0.901 68 M CB 1.743 34.342 32.600 -0.001 0.000 1.687 68 M HN 0.242 nan 8.290 nan 0.000 0.449 69 V N -1.135 118.834 119.914 0.093 0.000 3.156 69 V HA 0.890 5.008 4.120 -0.003 0.000 0.311 69 V C -0.829 175.297 176.094 0.054 0.000 1.208 69 V CA -0.919 61.432 62.300 0.086 0.000 1.063 69 V CB 1.810 33.676 31.823 0.071 0.000 1.098 69 V HN 0.951 nan 8.190 nan 0.000 0.452 70 E N 0.505 120.739 120.200 0.056 0.000 6.890 70 E HA -0.129 4.219 4.350 -0.003 0.000 0.195 70 E C 0.763 177.395 176.600 0.053 0.000 1.108 70 E CA 0.819 57.250 56.400 0.052 0.000 1.547 70 E CB -1.208 28.519 29.700 0.044 0.000 0.935 70 E HN 1.747 nan 8.360 nan 0.000 0.290 71 S N 3.805 119.540 115.700 0.059 0.000 2.365 71 S HA -0.224 4.244 4.470 -0.003 0.000 0.225 71 S C 1.813 176.442 174.600 0.048 0.000 1.039 71 S CA 1.502 59.733 58.200 0.051 0.000 1.033 71 S CB -0.233 63.002 63.200 0.060 0.000 0.887 71 S HN 0.552 nan 8.310 nan 0.000 0.447 72 L N 0.914 122.172 121.223 0.060 0.000 2.492 72 L HA 0.227 4.565 4.340 -0.003 0.000 0.223 72 L C 2.923 179.828 176.870 0.058 0.000 1.132 72 L CA 0.553 55.425 54.840 0.053 0.000 0.850 72 L CB -0.586 41.507 42.059 0.058 0.000 0.966 72 L HN 0.486 nan 8.230 nan 0.000 0.454 73 A N 0.538 123.394 122.820 0.059 0.000 1.930 73 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 73 A C 2.145 179.778 177.584 0.081 0.000 1.175 73 A CA 1.187 53.263 52.037 0.065 0.000 0.627 73 A CB -0.359 18.668 19.000 0.046 0.000 0.815 73 A HN 0.326 nan 8.150 nan 0.000 0.443 74 I N -0.334 120.274 120.570 0.064 0.000 2.202 74 I HA -0.230 3.938 4.170 -0.003 0.000 0.242 74 I C 2.977 179.163 176.117 0.114 0.000 1.091 74 I CA 0.996 62.343 61.300 0.080 0.000 1.368 74 I CB -0.371 37.655 38.000 0.043 0.000 1.058 74 I HN 0.338 nan 8.210 nan 0.000 0.410 75 A N 0.877 123.732 122.820 0.059 0.000 1.902 75 A HA -0.205 4.114 4.320 -0.003 0.000 0.217 75 A C 2.394 180.016 177.584 0.063 0.000 1.181 75 A CA 1.527 53.586 52.037 0.037 0.000 0.623 75 A CB -0.594 18.410 19.000 0.005 0.000 0.818 75 A HN 0.303 nan 8.150 nan 0.000 0.443 76 R N -2.366 118.185 120.500 0.085 0.000 2.148 76 R HA -0.117 4.222 4.340 -0.003 0.000 0.227 76 R C 2.069 178.439 176.300 0.118 0.000 1.103 76 R CA 1.479 57.636 56.100 0.094 0.000 0.983 76 R CB -0.396 29.970 30.300 0.110 0.000 0.874 76 R HN 0.772 nan 8.270 nan 0.000 0.451 77 Y N 0.563 120.870 120.300 0.012 0.000 2.200 77 Y HA -0.190 4.357 4.550 -0.004 0.000 0.290 77 Y C 2.140 178.033 175.900 -0.013 0.000 1.137 77 Y CA 1.326 59.424 58.100 -0.003 0.000 1.163 77 Y CB 0.118 38.578 38.460 0.000 0.000 0.988 77 Y HN -0.101 nan 8.280 nan 0.000 0.518 78 M N 0.202 119.830 119.600 0.047 0.000 2.132 78 M HA -0.114 4.365 4.480 -0.003 0.000 0.263 78 M C 2.496 178.783 176.300 -0.023 0.000 1.065 78 M CA 1.576 56.860 55.300 -0.027 0.000 1.122 78 M CB -1.744 30.896 32.600 0.066 0.000 1.365 78 M HN 0.473 nan 8.290 nan 0.000 0.411 79 A N 0.146 122.960 122.820 -0.010 0.000 1.933 79 A HA -0.194 4.125 4.320 -0.003 0.000 0.218 79 A C 2.264 179.805 177.584 -0.071 0.000 1.175 79 A CA 2.006 54.038 52.037 -0.008 0.000 0.628 79 A CB -0.515 18.492 19.000 0.012 0.000 0.814 79 A HN 0.363 nan 8.150 nan 0.000 0.444 80 K N 0.642 120.974 120.400 -0.114 0.000 2.026 80 K HA -0.092 4.226 4.320 -0.003 0.000 0.208 80 K C 1.812 178.210 176.600 -0.337 0.000 1.048 80 K CA 1.884 58.076 56.287 -0.158 0.000 0.929 80 K CB -0.288 32.139 32.500 -0.122 0.000 0.713 80 K HN 0.446 nan 8.250 nan 0.000 0.439 81 K N -0.440 119.678 120.400 -0.471 0.000 2.211 81 K HA -0.131 4.187 4.320 -0.003 0.000 0.204 81 K C 0.791 176.835 176.600 -0.927 0.000 1.047 81 K CA 1.112 56.978 56.287 -0.700 0.000 0.935 81 K CB -0.170 31.837 32.500 -0.821 0.000 0.728 81 K HN 0.415 nan 8.250 nan 0.000 0.452 82 H N -0.144 118.682 119.070 -0.407 0.000 2.469 82 H HA 0.123 4.679 4.556 -0.001 0.000 0.286 82 H C -0.641 174.542 175.328 -0.242 0.000 1.106 82 H CA -0.159 55.685 56.048 -0.339 0.000 1.055 82 H CB -0.109 29.556 29.762 -0.162 0.000 1.618 82 H HN 0.347 nan 8.280 nan 0.000 0.559 83 H N -0.082 118.982 119.070 -0.010 0.000 2.770 83 H HA -0.154 4.399 4.556 -0.005 0.000 0.309 83 H C 0.552 175.892 175.328 0.020 0.000 1.206 83 H CA 0.650 56.696 56.048 -0.002 0.000 1.147 83 H CB -1.440 28.323 29.762 0.001 0.000 1.422 83 H HN 0.398 nan 8.280 nan 0.000 0.420 84 M N 0.073 119.717 119.600 0.073 0.000 2.785 84 M HA 0.201 4.679 4.480 -0.003 0.000 0.374 84 M C 0.351 176.687 176.300 0.061 0.000 1.221 84 M CA 0.031 55.368 55.300 0.063 0.000 0.912 84 M CB 0.614 33.238 32.600 0.040 0.000 1.355 84 M HN 0.180 nan 8.290 nan 0.000 0.513 85 M N 0.446 120.095 119.600 0.082 0.000 2.596 85 M HA 0.407 4.885 4.480 -0.003 0.000 0.364 85 M C 0.473 176.881 176.300 0.181 0.000 1.158 85 M CA -0.075 55.306 55.300 0.135 0.000 0.940 85 M CB 0.126 32.823 32.600 0.162 0.000 1.388 85 M HN 0.372 nan 8.290 nan 0.000 0.522 86 G N -0.282 108.594 108.800 0.126 0.000 2.699 86 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.686 86 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.686 86 G C 0.342 175.302 174.900 0.099 0.000 1.301 86 G CA -0.448 44.722 45.100 0.117 0.000 0.816 86 G HN 0.430 nan 8.290 nan 0.000 0.595 87 G N -1.100 107.746 108.800 0.076 0.000 3.044 87 G HA2 0.605 4.563 3.960 -0.003 0.000 0.223 87 G HA3 0.605 4.563 3.960 -0.003 0.000 0.223 87 G C 0.780 175.706 174.900 0.044 0.000 1.123 87 G CA 1.761 46.892 45.100 0.050 0.000 0.765 87 G HN 1.903 nan 8.290 nan 0.000 0.546 88 T N -3.298 111.296 114.554 0.066 0.000 2.907 88 T HA 0.456 4.804 4.350 -0.003 0.000 0.290 88 T C 0.586 175.349 174.700 0.105 0.000 1.066 88 T CA -0.481 61.657 62.100 0.064 0.000 1.012 88 T CB 2.488 71.391 68.868 0.059 0.000 1.184 88 T HN -0.011 nan 8.240 nan 0.000 0.522 89 E N 0.219 120.478 120.200 0.098 0.000 2.153 89 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 89 E C 1.662 178.403 176.600 0.235 0.000 0.988 89 E CA 1.265 57.763 56.400 0.163 0.000 0.811 89 E CB -0.029 29.731 29.700 0.101 0.000 0.746 89 E HN 0.690 nan 8.360 nan 0.000 0.466 90 E N 1.106 121.407 120.200 0.168 0.000 2.051 90 E HA -0.178 4.171 4.350 -0.003 0.000 0.192 90 E C 1.861 178.582 176.600 0.202 0.000 0.991 90 E CA 1.080 57.591 56.400 0.185 0.000 0.799 90 E CB -0.083 29.687 29.700 0.117 0.000 0.748 90 E HN 0.271 nan 8.360 nan 0.000 0.449 91 E N -0.467 119.822 120.200 0.150 0.000 2.077 91 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 91 E C 1.982 178.659 176.600 0.128 0.000 0.989 91 E CA 1.036 57.502 56.400 0.111 0.000 0.800 91 E CB -0.270 29.487 29.700 0.094 0.000 0.746 91 E HN 0.297 nan 8.360 nan 0.000 0.452 92 Y N 0.761 121.092 120.300 0.053 0.000 2.165 92 Y HA -0.350 4.202 4.550 0.004 0.000 0.286 92 Y C 2.126 178.054 175.900 0.048 0.000 1.155 92 Y CA 1.957 60.083 58.100 0.042 0.000 1.164 92 Y CB -0.729 37.765 38.460 0.057 0.000 0.978 92 Y HN 0.152 nan 8.280 nan 0.000 0.513 93 Y N 0.946 121.205 120.300 -0.068 0.000 2.114 93 Y HA -0.330 4.218 4.550 -0.003 0.000 0.282 93 Y C 2.318 178.126 175.900 -0.153 0.000 1.165 93 Y CA 2.221 60.222 58.100 -0.165 0.000 1.148 93 Y CB -0.707 37.735 38.460 -0.030 0.000 0.972 93 Y HN 0.129 nan 8.280 nan 0.000 0.504 94 N N 0.152 118.602 118.700 -0.416 0.000 2.166 94 N HA -0.168 4.570 4.740 -0.003 0.000 0.186 94 N C 1.928 177.227 175.510 -0.351 0.000 1.019 94 N CA 1.564 54.340 53.050 -0.456 0.000 0.856 94 N CB -0.443 37.961 38.487 -0.138 0.000 0.993 94 N HN 0.338 nan 8.380 nan 0.000 0.426 95 V N 2.119 121.890 119.914 -0.239 0.000 2.343 95 V HA -0.171 3.948 4.120 -0.003 0.000 0.247 95 V C 2.210 178.152 176.094 -0.254 0.000 1.051 95 V CA 1.478 63.668 62.300 -0.183 0.000 1.036 95 V CB -0.313 31.453 31.823 -0.095 0.000 0.654 95 V HN 0.265 nan 8.190 nan 0.000 0.451 96 E N -0.005 119.968 120.200 -0.377 0.000 2.150 96 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 96 E C 2.203 178.618 176.600 -0.308 0.000 0.985 96 E CA 1.118 57.309 56.400 -0.349 0.000 0.814 96 E CB -0.208 29.235 29.700 -0.427 0.000 0.752 96 E HN 0.605 nan 8.360 nan 0.000 0.466 97 K N 0.605 120.736 120.400 -0.449 0.000 2.057 97 K HA -0.150 4.169 4.320 -0.003 0.000 0.207 97 K C 2.085 178.544 176.600 -0.235 0.000 1.049 97 K CA 0.769 56.823 56.287 -0.388 0.000 0.931 97 K CB -0.018 32.122 32.500 -0.600 0.000 0.714 97 K HN 0.004 nan 8.250 nan 0.000 0.440 98 L N 1.473 122.558 121.223 -0.229 0.000 2.179 98 L HA 0.041 4.380 4.340 -0.003 0.000 0.208 98 L C 1.903 178.689 176.870 -0.140 0.000 1.096 98 L CA 1.200 55.938 54.840 -0.169 0.000 0.779 98 L CB -0.246 41.712 42.059 -0.168 0.000 0.922 98 L HN 0.224 nan 8.230 nan 0.000 0.443 99 I N -0.827 119.661 120.570 -0.137 0.000 2.226 99 I HA -0.221 3.948 4.170 -0.003 0.000 0.245 99 I C 2.348 178.416 176.117 -0.083 0.000 1.100 99 I CA 1.359 62.599 61.300 -0.098 0.000 1.374 99 I CB -0.808 37.141 38.000 -0.087 0.000 1.057 99 I HN 0.371 nan 8.210 nan 0.000 0.413 100 G N -0.352 108.389 108.800 -0.099 0.000 2.422 100 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.218 100 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.218 100 G C 1.564 176.423 174.900 -0.067 0.000 1.140 100 G CA 0.261 45.316 45.100 -0.075 0.000 0.775 100 G HN 0.386 nan 8.290 nan 0.000 0.545 101 Q N 0.064 119.815 119.800 -0.081 0.000 2.079 101 Q HA 0.071 4.409 4.340 -0.003 0.000 0.200 101 Q C 2.967 178.923 176.000 -0.073 0.000 0.974 101 Q CA 1.181 56.940 55.803 -0.074 0.000 0.840 101 Q CB -0.191 28.496 28.738 -0.086 0.000 0.898 101 Q HN 0.473 nan 8.270 nan 0.000 0.430 102 A N 0.922 123.693 122.820 -0.083 0.000 1.968 102 A HA -0.159 4.160 4.320 -0.003 0.000 0.217 102 A C 1.858 179.416 177.584 -0.043 0.000 1.169 102 A CA 1.028 53.016 52.037 -0.082 0.000 0.638 102 A CB -0.167 18.777 19.000 -0.093 0.000 0.812 102 A HN 0.176 nan 8.150 nan 0.000 0.446 103 E N 0.246 120.438 120.200 -0.014 0.000 2.208 103 E HA -0.141 4.208 4.350 -0.003 0.000 0.193 103 E C 1.029 177.689 176.600 0.101 0.000 0.988 103 E CA 0.977 57.418 56.400 0.068 0.000 0.828 103 E CB -0.229 29.494 29.700 0.039 0.000 0.763 103 E HN 0.527 nan 8.360 nan 0.000 0.478 104 D N 0.489 120.895 120.400 0.010 0.000 2.183 104 D HA -0.109 4.530 4.640 -0.003 0.000 0.203 104 D C 1.958 178.270 176.300 0.020 0.000 0.969 104 D CA 0.289 54.297 54.000 0.013 0.000 0.842 104 D CB -0.062 40.725 40.800 -0.021 0.000 0.957 104 D HN 0.100 nan 8.370 nan 0.000 0.484 105 L N 1.156 122.363 121.223 -0.025 0.000 2.056 105 L HA -0.112 4.226 4.340 -0.003 0.000 0.207 105 L C 2.014 178.832 176.870 -0.085 0.000 1.078 105 L CA 1.759 56.563 54.840 -0.061 0.000 0.749 105 L CB -0.585 41.417 42.059 -0.094 0.000 0.901 105 L HN -0.194 nan 8.230 nan 0.000 0.433 106 E N -0.904 119.224 120.200 -0.120 0.000 2.118 106 E HA -0.256 4.093 4.350 -0.003 0.000 0.195 106 E C 2.151 178.366 176.600 -0.642 0.000 0.992 106 E CA 1.544 57.733 56.400 -0.351 0.000 0.804 106 E CB -0.191 29.320 29.700 -0.314 0.000 0.741 106 E HN 0.657 nan 8.360 nan 0.000 0.458 107 H N 0.082 118.975 119.070 -0.294 0.000 2.421 107 H HA -0.047 4.508 4.556 -0.002 0.000 0.298 107 H C 1.781 177.062 175.328 -0.078 0.000 1.087 107 H CA 1.571 57.546 56.048 -0.122 0.000 1.330 107 H CB 0.201 29.965 29.762 0.005 0.000 1.388 107 H HN 0.174 nan 8.280 nan 0.000 0.526 108 E N -0.161 120.021 120.200 -0.031 0.000 2.047 108 E HA -0.205 4.143 4.350 -0.003 0.000 0.191 108 E C 2.027 178.588 176.600 -0.065 0.000 0.987 108 E CA 0.913 57.292 56.400 -0.034 0.000 0.799 108 E CB -0.728 28.950 29.700 -0.038 0.000 0.752 108 E HN 0.585 nan 8.360 nan 0.000 0.449 109 Y N 1.040 121.200 120.300 -0.233 0.000 2.114 109 Y HA -0.297 4.251 4.550 -0.003 0.000 0.282 109 Y C 2.091 177.898 175.900 -0.154 0.000 1.165 109 Y CA 1.733 59.694 58.100 -0.231 0.000 1.148 109 Y CB -0.779 37.501 38.460 -0.299 0.000 0.972 109 Y HN 0.082 nan 8.280 nan 0.000 0.504 110 Y N 0.337 120.452 120.300 -0.308 0.000 2.384 110 Y HA -0.237 4.311 4.550 -0.003 0.000 0.289 110 Y C 2.276 177.972 175.900 -0.340 0.000 1.152 110 Y CA 0.803 58.646 58.100 -0.428 0.000 1.258 110 Y CB -0.164 38.091 38.460 -0.341 0.000 0.979 110 Y HN 0.147 nan 8.280 nan 0.000 0.549 111 K N -0.248 120.097 120.400 -0.092 0.000 2.280 111 K HA -0.136 4.182 4.320 -0.003 0.000 0.202 111 K C 2.046 178.564 176.600 -0.136 0.000 1.047 111 K CA 1.689 57.926 56.287 -0.084 0.000 0.942 111 K CB -0.238 32.229 32.500 -0.054 0.000 0.739 111 K HN 0.337 nan 8.250 nan 0.000 0.457 112 T N -1.188 113.230 114.554 -0.226 0.000 3.088 112 T HA 0.106 4.455 4.350 -0.003 0.000 0.259 112 T C 0.730 175.282 174.700 -0.247 0.000 1.122 112 T CA -0.068 61.896 62.100 -0.228 0.000 1.095 112 T CB -0.101 68.611 68.868 -0.261 0.000 0.930 112 T HN -0.062 nan 8.240 nan 0.000 0.508 113 L N 1.192 122.239 121.223 -0.295 0.000 2.395 113 L HA 0.385 4.723 4.340 -0.003 0.000 0.269 113 L C 0.955 177.723 176.870 -0.170 0.000 1.133 113 L CA -0.488 54.197 54.840 -0.257 0.000 0.812 113 L CB 0.255 42.138 42.059 -0.293 0.000 1.125 113 L HN 0.256 nan 8.230 nan 0.000 0.452 114 M N 0.569 120.084 119.600 -0.141 0.000 2.612 114 M HA -0.265 4.214 4.480 -0.003 0.000 0.194 114 M C -0.371 175.874 176.300 -0.091 0.000 0.530 114 M CA 1.066 56.297 55.300 -0.113 0.000 0.548 114 M CB -1.215 31.308 32.600 -0.129 0.000 2.013 114 M HN 0.523 nan 8.290 nan 0.000 0.711 115 K N -0.114 120.234 120.400 -0.087 0.000 2.156 115 K HA 0.601 4.919 4.320 -0.003 0.000 0.250 115 K C -2.072 174.497 176.600 -0.053 0.000 0.955 115 K CA -1.582 54.665 56.287 -0.067 0.000 0.855 115 K CB 1.132 33.590 32.500 -0.070 0.000 1.101 115 K HN -0.180 nan 8.250 nan 0.000 0.434 116 P HA -0.076 nan 4.420 nan 0.000 0.270 116 P C 0.327 177.610 177.300 -0.029 0.000 1.227 116 P CA -0.101 62.980 63.100 -0.031 0.000 0.788 116 P CB 0.604 32.289 31.700 -0.025 0.000 0.926 117 E N 1.351 121.539 120.200 -0.021 0.000 2.035 117 E HA -0.353 3.996 4.350 -0.003 0.000 0.204 117 E C 1.574 178.165 176.600 -0.016 0.000 1.025 117 E CA 1.860 58.250 56.400 -0.016 0.000 0.835 117 E CB -0.227 29.467 29.700 -0.010 0.000 0.764 117 E HN 0.635 nan 8.360 nan 0.000 0.457 118 E N 0.409 120.601 120.200 -0.013 0.000 2.033 118 E HA -0.300 4.049 4.350 -0.003 0.000 0.199 118 E C 2.099 178.689 176.600 -0.015 0.000 1.011 118 E CA 1.832 58.225 56.400 -0.011 0.000 0.815 118 E CB -0.309 29.386 29.700 -0.009 0.000 0.755 118 E HN 0.213 nan 8.360 nan 0.000 0.451 119 E N 1.142 121.329 120.200 -0.020 0.000 2.110 119 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 119 E C 2.071 178.652 176.600 -0.032 0.000 0.988 119 E CA 1.644 58.029 56.400 -0.025 0.000 0.804 119 E CB -0.241 29.442 29.700 -0.028 0.000 0.745 119 E HN 0.340 nan 8.360 nan 0.000 0.458 120 K N -0.118 120.259 120.400 -0.037 0.000 2.009 120 K HA -0.273 4.045 4.320 -0.003 0.000 0.210 120 K C 2.176 178.756 176.600 -0.035 0.000 1.049 120 K CA 1.781 58.040 56.287 -0.047 0.000 0.929 120 K CB -0.162 32.309 32.500 -0.047 0.000 0.714 120 K HN 0.007 nan 8.250 nan 0.000 0.440 121 Q N 0.558 120.346 119.800 -0.020 0.000 2.170 121 Q HA -0.118 4.220 4.340 -0.003 0.000 0.203 121 Q C 1.729 177.723 176.000 -0.009 0.000 0.976 121 Q CA 1.575 57.372 55.803 -0.010 0.000 0.858 121 Q CB 0.107 28.844 28.738 -0.002 0.000 0.907 121 Q HN 0.197 nan 8.270 nan 0.000 0.433 122 K N -0.167 120.226 120.400 -0.013 0.000 2.057 122 K HA -0.029 4.289 4.320 -0.003 0.000 0.206 122 K C 2.056 178.647 176.600 -0.016 0.000 1.050 122 K CA 1.053 57.334 56.287 -0.010 0.000 0.935 122 K CB -0.509 31.984 32.500 -0.011 0.000 0.715 122 K HN 0.286 nan 8.250 nan 0.000 0.439 123 I N 0.900 121.455 120.570 -0.027 0.000 2.315 123 I HA -0.194 3.975 4.170 -0.003 0.000 0.248 123 I C 2.179 178.274 176.117 -0.037 0.000 1.117 123 I CA 0.834 62.113 61.300 -0.035 0.000 1.404 123 I CB -0.271 37.699 38.000 -0.050 0.000 1.071 123 I HN -0.011 nan 8.210 nan 0.000 0.419 124 I N 0.735 121.284 120.570 -0.036 0.000 2.163 124 I HA -0.349 3.819 4.170 -0.003 0.000 0.243 124 I C 2.620 178.721 176.117 -0.026 0.000 1.085 124 I CA 1.591 62.870 61.300 -0.036 0.000 1.347 124 I CB -0.493 37.494 38.000 -0.022 0.000 1.044 124 I HN 0.208 nan 8.210 nan 0.000 0.408 125 K N 1.092 121.489 120.400 -0.006 0.000 2.103 125 K HA -0.211 4.107 4.320 -0.003 0.000 0.207 125 K C 1.974 178.579 176.600 0.009 0.000 1.048 125 K CA 1.548 57.842 56.287 0.012 0.000 0.930 125 K CB 0.037 32.547 32.500 0.016 0.000 0.716 125 K HN 0.375 nan 8.250 nan 0.000 0.444 126 E N 0.596 120.794 120.200 -0.003 0.000 2.047 126 E HA -0.181 4.168 4.350 -0.003 0.000 0.191 126 E C 2.162 178.757 176.600 -0.008 0.000 0.987 126 E CA 1.593 57.993 56.400 -0.001 0.000 0.799 126 E CB -0.280 29.416 29.700 -0.006 0.000 0.752 126 E HN 0.562 nan 8.360 nan 0.000 0.449 127 I N -1.060 119.493 120.570 -0.030 0.000 2.546 127 I HA -0.137 4.031 4.170 -0.003 0.000 0.255 127 I C 2.073 178.150 176.117 -0.068 0.000 1.163 127 I CA 1.051 62.324 61.300 -0.045 0.000 1.457 127 I CB -0.270 37.693 38.000 -0.062 0.000 1.092 127 I HN -0.032 nan 8.210 nan 0.000 0.434 128 L N 1.014 122.185 121.223 -0.086 0.000 2.395 128 L HA 0.021 4.359 4.340 -0.003 0.000 0.218 128 L C 1.271 178.188 176.870 0.078 0.000 1.130 128 L CA 1.026 55.779 54.840 -0.144 0.000 0.826 128 L CB -0.716 41.234 42.059 -0.182 0.000 0.941 128 L HN 0.321 nan 8.230 nan 0.000 0.451 129 N N -0.658 118.084 118.700 0.070 0.000 2.236 129 N HA 0.070 4.808 4.740 -0.003 0.000 0.196 129 N C 1.044 176.597 175.510 0.072 0.000 1.114 129 N CA 0.329 53.438 53.050 0.098 0.000 0.859 129 N CB 0.709 39.241 38.487 0.075 0.000 0.982 129 N HN 0.238 nan 8.380 nan 0.000 0.493 130 G N 0.404 109.232 108.800 0.047 0.000 3.110 130 G HA2 0.093 4.051 3.960 -0.003 0.000 0.207 130 G HA3 0.093 4.051 3.960 -0.003 0.000 0.207 130 G C 0.679 175.598 174.900 0.033 0.000 1.841 130 G CA -0.155 44.965 45.100 0.034 0.000 0.751 130 G HN -0.034 nan 8.290 nan 0.000 0.771 131 K N 0.006 120.412 120.400 0.010 0.000 2.366 131 K HA 0.141 4.460 4.320 -0.003 0.000 0.198 131 K C 2.427 179.024 176.600 -0.005 0.000 1.044 131 K CA 0.135 56.427 56.287 0.007 0.000 0.973 131 K CB 0.133 32.633 32.500 -0.001 0.000 0.767 131 K HN 0.129 nan 8.250 nan 0.000 0.475 132 V N 2.354 122.250 119.914 -0.031 0.000 2.233 132 V HA -0.210 3.909 4.120 -0.003 0.000 0.247 132 V C -0.954 175.138 176.094 -0.004 0.000 1.050 132 V CA 1.980 64.231 62.300 -0.081 0.000 1.010 132 V CB -1.058 30.630 31.823 -0.225 0.000 0.637 132 V HN 0.243 nan 8.190 nan 0.000 0.444 133 P HA -0.069 nan 4.420 nan 0.000 0.218 133 P C 1.907 179.303 177.300 0.160 0.000 1.149 133 P CA 1.214 64.474 63.100 0.266 0.000 0.817 133 P CB -0.099 31.838 31.700 0.394 0.000 0.785 134 V N 0.279 120.252 119.914 0.099 0.000 2.332 134 V HA -0.221 3.898 4.120 -0.003 0.000 0.248 134 V C 2.706 178.820 176.094 0.033 0.000 1.055 134 V CA 1.671 64.011 62.300 0.067 0.000 1.038 134 V CB -1.206 30.643 31.823 0.043 0.000 0.651 134 V HN 0.033 nan 8.190 nan 0.000 0.450 135 L N -1.071 120.152 121.223 0.000 0.000 2.156 135 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 135 L C 2.311 179.136 176.870 -0.074 0.000 1.095 135 L CA 1.054 55.872 54.840 -0.036 0.000 0.770 135 L CB -0.391 41.637 42.059 -0.053 0.000 0.914 135 L HN 0.295 nan 8.230 nan 0.000 0.439 136 L N -0.580 120.570 121.223 -0.121 0.000 2.093 136 L HA -0.198 4.141 4.340 -0.003 0.000 0.208 136 L C 2.136 178.949 176.870 -0.095 0.000 1.085 136 L CA 0.974 55.646 54.840 -0.280 0.000 0.755 136 L CB -0.497 41.110 42.059 -0.752 0.000 0.904 136 L HN 0.256 nan 8.230 nan 0.000 0.435 137 D N 0.196 120.640 120.400 0.073 0.000 2.144 137 D HA -0.126 4.512 4.640 -0.003 0.000 0.200 137 D C 2.284 178.619 176.300 0.058 0.000 0.978 137 D CA 1.139 55.224 54.000 0.141 0.000 0.833 137 D CB 0.018 40.909 40.800 0.150 0.000 0.961 137 D HN 0.274 nan 8.370 nan 0.000 0.470 138 I N 0.666 121.249 120.570 0.021 0.000 2.179 138 I HA -0.245 3.924 4.170 -0.003 0.000 0.242 138 I C 2.351 178.455 176.117 -0.022 0.000 1.088 138 I CA 0.739 62.039 61.300 -0.000 0.000 1.357 138 I CB -0.081 37.913 38.000 -0.010 0.000 1.051 138 I HN -0.038 nan 8.210 nan 0.000 0.409 139 I N -0.108 120.432 120.570 -0.049 0.000 2.163 139 I HA -0.378 3.791 4.170 -0.003 0.000 0.243 139 I C 2.671 178.755 176.117 -0.055 0.000 1.085 139 I CA 1.327 62.579 61.300 -0.080 0.000 1.347 139 I CB -0.488 37.436 38.000 -0.126 0.000 1.044 139 I HN 0.368 nan 8.210 nan 0.000 0.408 140 C N 0.594 119.887 119.300 -0.011 0.000 2.413 140 C HA -0.130 4.328 4.460 -0.003 0.000 0.277 140 C C 2.701 177.705 174.990 0.023 0.000 1.265 140 C CA 0.754 59.792 59.018 0.032 0.000 1.752 140 C CB -0.998 26.811 27.740 0.115 0.000 1.998 140 C HN 0.483 nan 8.230 nan 0.000 0.489 141 E N 0.622 120.834 120.200 0.020 0.000 2.152 141 E HA -0.083 4.265 4.350 -0.003 0.000 0.192 141 E C 2.280 178.881 176.600 0.001 0.000 0.983 141 E CA 0.804 57.214 56.400 0.016 0.000 0.818 141 E CB -0.377 29.335 29.700 0.020 0.000 0.758 141 E HN 0.591 nan 8.360 nan 0.000 0.467 142 S N 1.439 117.128 115.700 -0.019 0.000 2.353 142 S HA -0.117 4.351 4.470 -0.003 0.000 0.222 142 S C 2.179 176.760 174.600 -0.032 0.000 1.035 142 S CA 0.891 59.069 58.200 -0.037 0.000 1.025 142 S CB -0.305 62.852 63.200 -0.073 0.000 0.902 142 S HN 0.190 nan 8.310 nan 0.000 0.440 143 L N 1.222 122.423 121.223 -0.037 0.000 2.042 143 L HA -0.161 4.178 4.340 -0.003 0.000 0.210 143 L C 2.493 179.370 176.870 0.011 0.000 1.076 143 L CA 1.298 56.126 54.840 -0.021 0.000 0.749 143 L CB -0.524 41.522 42.059 -0.022 0.000 0.893 143 L HN 0.263 nan 8.230 nan 0.000 0.432 144 K N 0.093 120.503 120.400 0.016 0.000 2.103 144 K HA -0.169 4.149 4.320 -0.003 0.000 0.207 144 K C 1.985 178.597 176.600 0.020 0.000 1.048 144 K CA 1.477 57.778 56.287 0.023 0.000 0.930 144 K CB -0.235 32.280 32.500 0.024 0.000 0.716 144 K HN 0.314 nan 8.250 nan 0.000 0.444 145 A N 1.024 123.853 122.820 0.015 0.000 2.206 145 A HA 0.002 4.321 4.320 -0.003 0.000 0.211 145 A C 1.023 178.618 177.584 0.018 0.000 1.158 145 A CA 0.088 52.136 52.037 0.017 0.000 0.761 145 A CB -0.042 18.968 19.000 0.017 0.000 0.801 145 A HN 0.173 nan 8.150 nan 0.000 0.473 146 S N 0.046 115.755 115.700 0.015 0.000 2.568 146 S HA 0.170 4.638 4.470 -0.003 0.000 0.282 146 S C 1.622 176.236 174.600 0.023 0.000 1.338 146 S CA 0.497 58.708 58.200 0.018 0.000 1.045 146 S CB 0.560 63.775 63.200 0.025 0.000 0.873 146 S HN 0.671 nan 8.310 nan 0.000 0.516 147 T N 1.547 116.116 114.554 0.025 0.000 3.113 147 T HA 0.365 4.713 4.350 -0.003 0.000 0.256 147 T C 0.804 175.517 174.700 0.023 0.000 1.131 147 T CA 0.316 62.431 62.100 0.024 0.000 1.074 147 T CB -0.162 68.721 68.868 0.025 0.000 0.944 147 T HN 0.680 nan 8.240 nan 0.000 0.516 148 G N 0.350 109.165 108.800 0.025 0.000 3.135 148 G HA2 0.539 4.498 3.960 -0.003 0.000 0.278 148 G HA3 0.539 4.498 3.960 -0.003 0.000 0.278 148 G C -0.386 174.533 174.900 0.030 0.000 1.302 148 G CA -0.893 44.222 45.100 0.024 0.000 0.880 148 G HN -0.069 nan 8.290 nan 0.000 0.574 149 K N -0.872 119.544 120.400 0.027 0.000 2.426 149 K HA 0.381 4.699 4.320 -0.003 0.000 0.193 149 K C 1.012 177.641 176.600 0.047 0.000 1.028 149 K CA 0.192 56.496 56.287 0.029 0.000 1.047 149 K CB -0.138 32.368 32.500 0.011 0.000 0.821 149 K HN 0.264 nan 8.250 nan 0.000 0.513 150 L N -1.656 119.601 121.223 0.057 0.000 2.693 150 L HA 0.363 4.702 4.340 -0.003 0.000 0.253 150 L C 1.557 178.525 176.870 0.163 0.000 1.155 150 L CA -0.442 54.465 54.840 0.111 0.000 1.026 150 L CB 0.260 42.356 42.059 0.063 0.000 1.817 150 L HN -0.068 nan 8.230 nan 0.000 0.556 151 A N -0.215 122.726 122.820 0.202 0.000 1.902 151 A HA 0.047 4.365 4.320 -0.003 0.000 0.217 151 A C 0.574 178.164 177.584 0.011 0.000 1.181 151 A CA 1.173 53.234 52.037 0.040 0.000 0.623 151 A CB -0.196 18.780 19.000 -0.041 0.000 0.818 151 A HN 0.276 nan 8.150 nan 0.000 0.443 152 V N -1.158 118.770 119.914 0.023 0.000 2.524 152 V HA 0.604 4.723 4.120 -0.003 0.000 0.297 152 V C 0.688 176.798 176.094 0.028 0.000 1.035 152 V CA -0.384 61.923 62.300 0.012 0.000 0.867 152 V CB 0.307 32.129 31.823 -0.002 0.000 1.004 152 V HN 1.298 nan 8.190 nan 0.000 0.426 153 G N 4.620 113.436 108.800 0.027 0.000 2.575 153 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.267 153 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.267 153 G C 0.212 175.129 174.900 0.028 0.000 1.264 153 G CA 0.866 45.982 45.100 0.028 0.000 0.935 153 G HN 0.791 nan 8.290 nan 0.000 0.568 154 D N 0.136 120.550 120.400 0.023 0.000 2.433 154 D HA 0.217 4.855 4.640 -0.003 0.000 0.211 154 D C 0.633 176.942 176.300 0.015 0.000 1.114 154 D CA 0.370 54.381 54.000 0.018 0.000 0.837 154 D CB 0.114 40.922 40.800 0.013 0.000 0.984 154 D HN 0.382 nan 8.370 nan 0.000 0.505 155 K N 0.281 120.693 120.400 0.020 0.000 2.208 155 K HA 0.402 4.720 4.320 -0.003 0.000 0.247 155 K C -0.209 176.407 176.600 0.026 0.000 0.953 155 K CA -0.982 55.316 56.287 0.020 0.000 0.837 155 K CB 1.880 34.395 32.500 0.024 0.000 1.131 155 K HN -0.239 nan 8.250 nan 0.000 0.431 156 V N 2.042 121.969 119.914 0.021 0.000 2.694 156 V HA 0.030 4.149 4.120 -0.003 0.000 0.306 156 V C 0.841 176.955 176.094 0.033 0.000 1.054 156 V CA 0.411 62.724 62.300 0.023 0.000 1.161 156 V CB 0.279 32.107 31.823 0.009 0.000 0.916 156 V HN 1.058 nan 8.190 nan 0.000 0.490 157 T N 1.766 116.342 114.554 0.035 0.000 2.831 157 T HA 0.489 4.837 4.350 -0.003 0.000 0.287 157 T C 0.450 175.161 174.700 0.019 0.000 1.070 157 T CA -0.682 61.438 62.100 0.032 0.000 1.010 157 T CB 1.358 70.245 68.868 0.030 0.000 1.264 157 T HN 0.266 nan 8.240 nan 0.000 0.532 158 L N 1.352 122.582 121.223 0.012 0.000 2.131 158 L HA 0.212 4.550 4.340 -0.003 0.000 0.210 158 L C 2.759 179.620 176.870 -0.014 0.000 1.092 158 L CA 2.433 57.271 54.840 -0.003 0.000 0.759 158 L CB -1.574 40.487 42.059 0.003 0.000 0.903 158 L HN 0.928 nan 8.230 nan 0.000 0.435 159 A N -0.532 122.275 122.820 -0.023 0.000 1.892 159 A HA -0.278 4.041 4.320 -0.003 0.000 0.218 159 A C 2.016 179.578 177.584 -0.035 0.000 1.188 159 A CA 2.141 54.148 52.037 -0.051 0.000 0.631 159 A CB -0.916 18.040 19.000 -0.073 0.000 0.822 159 A HN 0.588 nan 8.150 nan 0.000 0.447 160 D N -0.018 120.406 120.400 0.039 0.000 2.149 160 D HA -0.130 4.508 4.640 -0.003 0.000 0.198 160 D C 1.947 178.308 176.300 0.101 0.000 0.990 160 D CA 1.441 55.534 54.000 0.155 0.000 0.839 160 D CB -0.273 40.648 40.800 0.201 0.000 0.948 160 D HN 0.528 nan 8.370 nan 0.000 0.460 161 L N 0.447 121.688 121.223 0.029 0.000 2.179 161 L HA -0.068 4.270 4.340 -0.003 0.000 0.208 161 L C 2.600 179.452 176.870 -0.030 0.000 1.096 161 L CA 0.336 55.175 54.840 -0.002 0.000 0.779 161 L CB -0.339 41.702 42.059 -0.031 0.000 0.922 161 L HN -0.119 nan 8.230 nan 0.000 0.443 162 V N 0.169 120.060 119.914 -0.038 0.000 2.427 162 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 162 V C 2.401 178.446 176.094 -0.081 0.000 1.051 162 V CA 1.403 63.670 62.300 -0.055 0.000 1.048 162 V CB -0.271 31.523 31.823 -0.048 0.000 0.666 162 V HN 0.301 nan 8.190 nan 0.000 0.456 163 L N 1.018 122.188 121.223 -0.089 0.000 2.046 163 L HA -0.139 4.199 4.340 -0.003 0.000 0.208 163 L C 2.270 179.083 176.870 -0.096 0.000 1.077 163 L CA 2.131 56.895 54.840 -0.127 0.000 0.747 163 L CB -0.602 41.318 42.059 -0.231 0.000 0.896 163 L HN 0.479 nan 8.230 nan 0.000 0.432 164 I N -2.775 117.780 120.570 -0.025 0.000 2.315 164 I HA -0.125 4.043 4.170 -0.003 0.000 0.248 164 I C 2.434 178.480 176.117 -0.117 0.000 1.117 164 I CA 1.214 62.495 61.300 -0.032 0.000 1.404 164 I CB -1.236 36.776 38.000 0.019 0.000 1.071 164 I HN 0.189 nan 8.210 nan 0.000 0.419 165 A N 1.878 124.609 122.820 -0.148 0.000 1.883 165 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 165 A C 2.445 179.758 177.584 -0.452 0.000 1.186 165 A CA 2.484 54.355 52.037 -0.278 0.000 0.624 165 A CB -1.169 17.709 19.000 -0.202 0.000 0.822 165 A HN 0.353 nan 8.150 nan 0.000 0.444 166 V N 0.505 120.244 119.914 -0.292 0.000 2.358 166 V HA -0.207 3.912 4.120 -0.003 0.000 0.246 166 V C 2.398 178.342 176.094 -0.251 0.000 1.047 166 V CA 1.541 63.679 62.300 -0.269 0.000 1.035 166 V CB -0.670 31.054 31.823 -0.165 0.000 0.658 166 V HN 0.509 nan 8.190 nan 0.000 0.452 167 I N 0.404 120.854 120.570 -0.200 0.000 2.286 167 I HA -0.188 3.980 4.170 -0.003 0.000 0.248 167 I C 2.243 178.268 176.117 -0.153 0.000 1.115 167 I CA 1.522 62.726 61.300 -0.160 0.000 1.392 167 I CB -1.272 36.651 38.000 -0.129 0.000 1.065 167 I HN 0.335 nan 8.210 nan 0.000 0.418 168 D N -0.065 120.218 120.400 -0.196 0.000 2.149 168 D HA -0.181 4.458 4.640 -0.003 0.000 0.198 168 D C 2.148 178.348 176.300 -0.168 0.000 0.990 168 D CA 1.291 55.188 54.000 -0.173 0.000 0.839 168 D CB -0.329 40.352 40.800 -0.199 0.000 0.948 168 D HN 0.509 nan 8.370 nan 0.000 0.460 169 H N -0.537 118.334 119.070 -0.331 0.000 2.357 169 H HA -0.033 4.522 4.556 -0.003 0.000 0.301 169 H C 2.222 177.319 175.328 -0.385 0.000 1.082 169 H CA 0.608 56.272 56.048 -0.639 0.000 1.342 169 H CB 0.291 29.285 29.762 -1.281 0.000 1.389 169 H HN -0.058 nan 8.280 nan 0.000 0.511 170 V N 0.746 120.581 119.914 -0.132 0.000 2.261 170 V HA -0.283 3.836 4.120 -0.003 0.000 0.246 170 V C 2.733 178.809 176.094 -0.029 0.000 1.047 170 V CA 2.300 64.542 62.300 -0.098 0.000 1.015 170 V CB -0.748 30.998 31.823 -0.129 0.000 0.642 170 V HN 0.700 nan 8.190 nan 0.000 0.446 171 T N -2.646 111.906 114.554 -0.003 0.000 2.929 171 T HA -0.204 4.145 4.350 -0.003 0.000 0.271 171 T C 1.481 176.213 174.700 0.053 0.000 1.085 171 T CA 1.401 63.532 62.100 0.052 0.000 1.125 171 T CB -0.484 68.414 68.868 0.050 0.000 0.874 171 T HN 0.402 nan 8.240 nan 0.000 0.494 172 D N 1.594 122.020 120.400 0.045 0.000 2.149 172 D HA -0.022 4.616 4.640 -0.003 0.000 0.198 172 D C 1.995 178.351 176.300 0.094 0.000 0.990 172 D CA 0.892 54.942 54.000 0.082 0.000 0.839 172 D CB -0.224 40.657 40.800 0.135 0.000 0.948 172 D HN 0.435 nan 8.370 nan 0.000 0.460 173 L N -0.594 120.681 121.223 0.087 0.000 2.162 173 L HA 0.031 4.369 4.340 -0.003 0.000 0.205 173 L C 0.530 177.431 176.870 0.052 0.000 1.086 173 L CA 0.549 55.429 54.840 0.066 0.000 0.778 173 L CB 0.114 42.193 42.059 0.032 0.000 0.928 173 L HN -0.093 nan 8.230 nan 0.000 0.446 174 D N -0.199 120.242 120.400 0.068 0.000 2.375 174 D HA 0.085 4.723 4.640 -0.003 0.000 0.241 174 D C 0.568 176.956 176.300 0.147 0.000 1.361 174 D CA -0.465 53.607 54.000 0.121 0.000 0.995 174 D CB 1.121 42.034 40.800 0.188 0.000 1.312 174 D HN 0.116 nan 8.370 nan 0.000 0.576 175 K N 1.938 122.405 120.400 0.111 0.000 2.442 175 K HA -0.043 4.275 4.320 -0.003 0.000 0.198 175 K C 0.543 177.220 176.600 0.128 0.000 1.044 175 K CA 0.939 57.289 56.287 0.106 0.000 0.948 175 K CB 0.344 32.889 32.500 0.075 0.000 0.762 175 K HN 0.146 nan 8.250 nan 0.000 0.472 176 E N 0.085 120.371 120.200 0.143 0.000 2.476 176 E HA 0.021 4.369 4.350 -0.003 0.000 0.199 176 E C 1.138 177.825 176.600 0.145 0.000 1.021 176 E CA -0.104 56.368 56.400 0.121 0.000 0.907 176 E CB -0.160 29.588 29.700 0.080 0.000 0.974 176 E HN 0.268 nan 8.360 nan 0.000 0.489 177 F N 1.215 121.218 119.950 0.088 0.000 2.115 177 F HA -0.216 4.310 4.527 -0.003 0.000 0.300 177 F C 1.505 177.420 175.800 0.192 0.000 1.092 177 F CA 1.355 59.425 58.000 0.117 0.000 1.245 177 F CB 0.140 39.196 39.000 0.093 0.000 0.995 177 F HN -0.024 nan 8.300 nan 0.000 0.481 178 L N -0.494 120.891 121.223 0.270 0.000 2.653 178 L HA 0.150 4.489 4.340 -0.003 0.000 0.231 178 L C 0.477 177.527 176.870 0.300 0.000 1.153 178 L CA 0.101 55.147 54.840 0.343 0.000 0.933 178 L CB -0.683 41.578 42.059 0.337 0.000 1.175 178 L HN -0.210 nan 8.230 nan 0.000 0.473 179 T N 0.415 115.050 114.554 0.135 0.000 2.870 179 T HA 0.366 4.715 4.350 -0.003 0.000 0.300 179 T C 1.326 176.015 174.700 -0.019 0.000 0.989 179 T CA 0.475 62.608 62.100 0.054 0.000 1.139 179 T CB 0.972 69.855 68.868 0.024 0.000 0.920 179 T HN 0.492 nan 8.240 nan 0.000 0.537 180 G N 2.501 111.256 108.800 -0.074 0.000 2.187 180 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.261 180 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.261 180 G C 0.052 174.890 174.900 -0.103 0.000 1.000 180 G CA 0.700 45.742 45.100 -0.097 0.000 0.718 180 G HN 0.682 nan 8.290 nan 0.000 0.519 181 K N -2.353 118.009 120.400 -0.064 0.000 2.469 181 K HA 0.546 4.865 4.320 -0.003 0.000 0.268 181 K C 0.025 176.612 176.600 -0.022 0.000 1.027 181 K CA -1.308 54.840 56.287 -0.232 0.000 0.893 181 K CB 1.344 33.509 32.500 -0.560 0.000 1.460 181 K HN 0.270 nan 8.250 nan 0.000 0.449 182 Y N -0.720 119.629 120.300 0.082 0.000 2.988 182 Y HA -0.204 4.345 4.550 -0.002 0.000 0.193 182 Y C -1.720 174.276 175.900 0.159 0.000 1.388 182 Y CA -0.487 57.659 58.100 0.075 0.000 0.904 182 Y CB -1.516 36.953 38.460 0.016 0.000 1.297 182 Y HN 0.541 nan 8.280 nan 0.000 0.432 183 P HA -0.171 nan 4.420 nan 0.000 0.218 183 P C 1.055 178.477 177.300 0.203 0.000 1.149 183 P CA 1.799 65.045 63.100 0.243 0.000 0.817 183 P CB 0.351 32.116 31.700 0.108 0.000 0.785 184 E N -0.107 120.181 120.200 0.146 0.000 2.110 184 E HA -0.114 4.235 4.350 -0.003 0.000 0.193 184 E C 2.193 178.858 176.600 0.107 0.000 0.988 184 E CA 0.943 57.409 56.400 0.111 0.000 0.804 184 E CB -0.875 28.874 29.700 0.081 0.000 0.745 184 E HN 0.303 nan 8.360 nan 0.000 0.458 185 I N 0.466 121.075 120.570 0.065 0.000 2.233 185 I HA -0.242 3.927 4.170 -0.003 0.000 0.243 185 I C 2.172 178.273 176.117 -0.026 0.000 1.093 185 I CA 1.033 62.321 61.300 -0.021 0.000 1.380 185 I CB -0.485 37.432 38.000 -0.139 0.000 1.067 185 I HN 0.243 nan 8.210 nan 0.000 0.413 186 H N 0.996 120.128 119.070 0.103 0.000 2.319 186 H HA -0.238 4.316 4.556 -0.002 0.000 0.297 186 H C 2.180 177.545 175.328 0.062 0.000 1.097 186 H CA 1.866 57.959 56.048 0.075 0.000 1.285 186 H CB -0.330 29.469 29.762 0.061 0.000 1.368 186 H HN 0.167 nan 8.280 nan 0.000 0.495 187 K N 0.495 121.009 120.400 0.191 0.000 2.063 187 K HA -0.166 4.152 4.320 -0.003 0.000 0.208 187 K C 2.301 178.949 176.600 0.079 0.000 1.048 187 K CA 1.397 57.752 56.287 0.114 0.000 0.928 187 K CB -0.516 32.044 32.500 0.100 0.000 0.713 187 K HN 0.404 nan 8.250 nan 0.000 0.442 188 H N 0.349 119.434 119.070 0.025 0.000 2.319 188 H HA -0.165 4.389 4.556 -0.003 0.000 0.297 188 H C 2.176 177.505 175.328 0.002 0.000 1.097 188 H CA 2.220 58.270 56.048 0.003 0.000 1.285 188 H CB 0.052 29.803 29.762 -0.019 0.000 1.368 188 H HN 0.235 nan 8.280 nan 0.000 0.495 189 R N 0.633 121.092 120.500 -0.068 0.000 2.073 189 R HA -0.127 4.212 4.340 -0.003 0.000 0.234 189 R C 2.542 178.790 176.300 -0.086 0.000 1.134 189 R CA 1.700 57.750 56.100 -0.083 0.000 0.952 189 R CB -0.240 30.072 30.300 0.020 0.000 0.850 189 R HN 0.477 nan 8.270 nan 0.000 0.433 190 E N 0.118 120.300 120.200 -0.029 0.000 2.077 190 E HA -0.219 4.130 4.350 -0.003 0.000 0.193 190 E C 1.389 177.955 176.600 -0.056 0.000 0.989 190 E CA 1.457 57.843 56.400 -0.023 0.000 0.800 190 E CB -0.013 29.693 29.700 0.010 0.000 0.746 190 E HN 0.371 nan 8.360 nan 0.000 0.452 191 N N 0.876 119.526 118.700 -0.083 0.000 2.084 191 N HA -0.181 4.557 4.740 -0.003 0.000 0.190 191 N C 1.874 177.308 175.510 -0.127 0.000 1.030 191 N CA 0.892 53.886 53.050 -0.093 0.000 0.849 191 N CB -0.548 37.888 38.487 -0.084 0.000 1.012 191 N HN 0.189 nan 8.380 nan 0.000 0.423 192 L N 0.937 122.019 121.223 -0.235 0.000 2.046 192 L HA 0.002 4.340 4.340 -0.003 0.000 0.208 192 L C 1.898 178.706 176.870 -0.103 0.000 1.077 192 L CA 1.310 56.026 54.840 -0.206 0.000 0.747 192 L CB -0.536 41.323 42.059 -0.332 0.000 0.896 192 L HN 0.121 nan 8.230 nan 0.000 0.432 193 L N -0.769 120.402 121.223 -0.086 0.000 2.141 193 L HA -0.095 4.244 4.340 -0.003 0.000 0.209 193 L C 2.593 179.445 176.870 -0.030 0.000 1.094 193 L CA 0.932 55.748 54.840 -0.039 0.000 0.763 193 L CB -0.816 41.228 42.059 -0.025 0.000 0.908 193 L HN 0.352 nan 8.230 nan 0.000 0.437 194 A N -1.052 121.745 122.820 -0.037 0.000 1.968 194 A HA -0.176 4.143 4.320 -0.003 0.000 0.217 194 A C 2.503 180.072 177.584 -0.025 0.000 1.169 194 A CA 1.762 53.783 52.037 -0.026 0.000 0.638 194 A CB -0.426 18.560 19.000 -0.024 0.000 0.812 194 A HN 0.351 nan 8.150 nan 0.000 0.446 195 S N -1.378 114.302 115.700 -0.035 0.000 2.496 195 S HA 0.073 4.541 4.470 -0.003 0.000 0.224 195 S C 0.849 175.438 174.600 -0.020 0.000 0.996 195 S CA 0.955 59.139 58.200 -0.027 0.000 0.927 195 S CB -0.206 62.974 63.200 -0.034 0.000 0.774 195 S HN 0.371 nan 8.310 nan 0.000 0.524 196 S N 1.420 117.108 115.700 -0.021 0.000 2.259 196 S HA 0.505 4.974 4.470 -0.003 0.000 0.181 196 S C -2.231 172.367 174.600 -0.004 0.000 1.589 196 S CA -1.439 56.753 58.200 -0.013 0.000 1.234 196 S CB 1.027 64.217 63.200 -0.017 0.000 1.119 196 S HN 0.163 nan 8.310 nan 0.000 0.458 197 P HA -0.135 nan 4.420 nan 0.000 0.216 197 P C 1.370 178.679 177.300 0.015 0.000 1.153 197 P CA 1.153 64.256 63.100 0.005 0.000 0.858 197 P CB 0.150 31.851 31.700 0.002 0.000 0.789 198 R N -0.897 119.610 120.500 0.012 0.000 2.094 198 R HA -0.149 4.189 4.340 -0.003 0.000 0.239 198 R C 2.317 178.652 176.300 0.058 0.000 1.137 198 R CA 1.345 57.459 56.100 0.025 0.000 0.943 198 R CB -1.461 28.839 30.300 -0.000 0.000 0.850 198 R HN 0.144 nan 8.270 nan 0.000 0.433 199 L N 0.578 121.824 121.223 0.040 0.000 2.127 199 L HA -0.130 4.208 4.340 -0.003 0.000 0.211 199 L C 2.190 179.129 176.870 0.116 0.000 1.089 199 L CA 1.879 56.769 54.840 0.083 0.000 0.757 199 L CB -0.421 41.655 42.059 0.028 0.000 0.899 199 L HN 0.196 nan 8.230 nan 0.000 0.434 200 A N -0.708 122.147 122.820 0.059 0.000 1.898 200 A HA -0.220 4.099 4.320 -0.003 0.000 0.216 200 A C 2.331 179.941 177.584 0.043 0.000 1.181 200 A CA 1.744 53.805 52.037 0.039 0.000 0.620 200 A CB -0.522 18.488 19.000 0.015 0.000 0.819 200 A HN 0.410 nan 8.150 nan 0.000 0.442 201 K N -0.939 119.494 120.400 0.054 0.000 2.026 201 K HA -0.172 4.146 4.320 -0.003 0.000 0.208 201 K C 1.811 178.449 176.600 0.063 0.000 1.048 201 K CA 1.876 58.190 56.287 0.046 0.000 0.929 201 K CB -0.719 31.809 32.500 0.047 0.000 0.713 201 K HN 0.535 nan 8.250 nan 0.000 0.439 202 Y N 0.663 120.959 120.300 -0.007 0.000 2.097 202 Y HA -0.228 4.321 4.550 -0.002 0.000 0.282 202 Y C 1.646 177.543 175.900 -0.004 0.000 1.152 202 Y CA 2.060 60.159 58.100 -0.001 0.000 1.136 202 Y CB -0.121 38.342 38.460 0.006 0.000 0.975 202 Y HN 0.023 nan 8.280 nan 0.000 0.498 203 L N -0.893 120.287 121.223 -0.072 0.000 2.056 203 L HA -0.205 4.133 4.340 -0.003 0.000 0.207 203 L C 2.836 179.629 176.870 -0.129 0.000 1.078 203 L CA 1.517 56.273 54.840 -0.140 0.000 0.749 203 L CB -0.788 41.270 42.059 -0.000 0.000 0.901 203 L HN 0.259 nan 8.230 nan 0.000 0.433 204 S N -0.361 115.297 115.700 -0.069 0.000 2.368 204 S HA -0.190 4.279 4.470 -0.003 0.000 0.224 204 S C 1.638 176.192 174.600 -0.076 0.000 1.029 204 S CA 1.453 59.619 58.200 -0.056 0.000 0.988 204 S CB -0.158 63.026 63.200 -0.026 0.000 0.838 204 S HN 0.362 nan 8.310 nan 0.000 0.462 205 D N 1.083 121.429 120.400 -0.090 0.000 2.092 205 D HA -0.105 4.533 4.640 -0.003 0.000 0.193 205 D C 2.167 178.390 176.300 -0.128 0.000 0.994 205 D CA 0.998 54.944 54.000 -0.089 0.000 0.828 205 D CB -0.466 40.289 40.800 -0.074 0.000 0.963 205 D HN 0.394 nan 8.370 nan 0.000 0.450 206 R N 0.751 121.108 120.500 -0.238 0.000 2.096 206 R HA -0.081 4.258 4.340 -0.003 0.000 0.240 206 R C 1.042 177.256 176.300 -0.143 0.000 1.139 206 R CA 1.246 57.193 56.100 -0.255 0.000 0.952 206 R CB -0.234 29.776 30.300 -0.483 0.000 0.854 206 R HN 0.135 nan 8.270 nan 0.000 0.436 207 A N 0.000 122.747 122.820 -0.121 0.000 2.254 207 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 207 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 207 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486