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 3hjn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFITFEGIDG SGKSTQIQLL AQYLEKRGKK VILKREPGGT ETGEKIRKIL DATA SEQUENCE LEEEVTPKAE LFLFLASRNL LVTEIKQYLS EGYAVLLDRY TDSSVAYQGF DATA SEQUENCE GRNLGKEIVE ELNDFATDGL IPDLTFYIDV DVETALKRKX XXNRFEKREF DATA SEQUENCE LERVREGYLV LAREHPERIV VLDGKRSIEE IHRDVVREVK RR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.423 176.300 0.204 0.000 1.140 1 M CA 0.000 55.377 55.300 0.129 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 F N 6.809 126.755 119.950 -0.007 0.000 2.382 2 F HA 0.717 5.244 4.527 -0.001 0.000 0.361 2 F C -1.636 174.126 175.800 -0.063 0.000 1.109 2 F CA -1.204 56.772 58.000 -0.039 0.000 1.031 2 F CB 0.715 39.679 39.000 -0.061 0.000 1.234 2 F HN 0.399 nan 8.300 nan 0.000 0.445 3 I N 5.130 125.729 120.570 0.049 0.000 2.498 3 I HA 0.430 4.599 4.170 -0.002 0.000 0.290 3 I C -0.301 175.730 176.117 -0.144 0.000 1.032 3 I CA -0.656 60.561 61.300 -0.138 0.000 1.073 3 I CB 2.514 40.531 38.000 0.027 0.000 1.251 3 I HN 0.592 nan 8.210 nan 0.000 0.426 4 T N 1.538 115.917 114.554 -0.293 0.000 2.908 4 T HA 0.697 5.046 4.350 -0.002 0.000 0.290 4 T C -0.853 173.747 174.700 -0.166 0.000 1.034 4 T CA -0.644 61.380 62.100 -0.126 0.000 1.010 4 T CB 1.671 70.439 68.868 -0.166 0.000 1.068 4 T HN 0.161 nan 8.240 nan 0.000 0.481 5 F N 0.894 120.896 119.950 0.086 0.000 2.495 5 F HA 0.664 5.191 4.527 -0.001 0.000 0.327 5 F C 0.576 176.430 175.800 0.090 0.000 1.103 5 F CA -0.688 57.379 58.000 0.112 0.000 0.949 5 F CB 2.012 41.066 39.000 0.089 0.000 1.142 5 F HN 0.557 nan 8.300 nan 0.000 0.457 6 E N 1.082 121.399 120.200 0.194 0.000 2.433 6 E HA 0.812 5.161 4.350 -0.002 0.000 0.273 6 E C -0.533 176.055 176.600 -0.021 0.000 0.950 6 E CA -0.999 55.474 56.400 0.121 0.000 0.796 6 E CB 2.416 32.170 29.700 0.092 0.000 1.330 6 E HN 0.786 nan 8.360 nan 0.000 0.455 7 G N 0.397 109.107 108.800 -0.149 0.000 2.321 7 G HA2 0.127 4.086 3.960 -0.002 0.000 0.339 7 G HA3 0.127 4.086 3.960 -0.002 0.000 0.339 7 G C -0.412 174.632 174.900 0.239 0.000 1.518 7 G CA -0.535 44.488 45.100 -0.128 0.000 0.994 7 G HN 0.539 nan 8.290 nan 0.000 0.668 8 I N -1.334 119.409 120.570 0.288 0.000 3.327 8 I HA 0.473 4.641 4.170 -0.002 0.000 0.280 8 I C -0.024 176.244 176.117 0.252 0.000 1.207 8 I CA -0.469 61.040 61.300 0.349 0.000 1.280 8 I CB 0.254 38.380 38.000 0.209 0.000 1.417 8 I HN 0.445 nan 8.210 nan 0.000 0.639 9 D N 2.112 122.682 120.400 0.283 0.000 2.450 9 D HA 0.372 5.011 4.640 -0.002 0.000 0.247 9 D C 0.975 177.353 176.300 0.129 0.000 1.162 9 D CA 1.367 55.485 54.000 0.197 0.000 0.879 9 D CB 0.695 41.632 40.800 0.227 0.000 1.163 9 D HN 1.019 nan 8.370 nan 0.000 0.472 10 G N 1.668 110.520 108.800 0.087 0.000 2.175 10 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.244 10 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.244 10 G C 1.232 176.149 174.900 0.028 0.000 0.982 10 G CA 0.514 45.646 45.100 0.053 0.000 0.641 10 G HN 0.622 nan 8.290 nan 0.000 0.527 11 S N -0.506 115.211 115.700 0.027 0.000 2.461 11 S HA 0.404 4.872 4.470 -0.002 0.000 0.228 11 S C 2.090 176.670 174.600 -0.033 0.000 1.005 11 S CA 1.510 59.700 58.200 -0.017 0.000 0.942 11 S CB 0.212 63.385 63.200 -0.045 0.000 0.776 11 S HN 2.374 nan 8.310 nan 0.000 0.514 12 G N 1.035 109.823 108.800 -0.020 0.000 2.143 12 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.175 12 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.175 12 G C 0.605 175.467 174.900 -0.063 0.000 1.004 12 G CA 0.165 45.239 45.100 -0.043 0.000 0.671 12 G HN 0.462 nan 8.290 nan 0.000 0.512 13 K N 0.581 120.963 120.400 -0.030 0.000 2.002 13 K HA -0.033 4.285 4.320 -0.002 0.000 0.209 13 K C 2.640 179.131 176.600 -0.181 0.000 1.048 13 K CA 1.731 57.991 56.287 -0.046 0.000 0.930 13 K CB -0.284 32.252 32.500 0.060 0.000 0.714 13 K HN 0.290 nan 8.250 nan 0.000 0.438 14 S N 0.619 116.254 115.700 -0.108 0.000 2.370 14 S HA -0.146 4.322 4.470 -0.002 0.000 0.226 14 S C 2.076 176.573 174.600 -0.172 0.000 1.033 14 S CA 1.828 59.954 58.200 -0.123 0.000 1.011 14 S CB -0.440 62.724 63.200 -0.059 0.000 0.852 14 S HN 0.355 nan 8.310 nan 0.000 0.457 15 T N 2.232 116.695 114.554 -0.151 0.000 2.643 15 T HA -0.107 4.242 4.350 -0.002 0.000 0.264 15 T C 1.991 176.550 174.700 -0.235 0.000 1.045 15 T CA 1.123 63.128 62.100 -0.158 0.000 1.155 15 T CB -0.360 68.436 68.868 -0.119 0.000 0.863 15 T HN 0.253 nan 8.240 nan 0.000 0.420 16 Q N 0.439 120.065 119.800 -0.291 0.000 2.124 16 Q HA 0.038 4.377 4.340 -0.002 0.000 0.202 16 Q C 2.340 177.960 176.000 -0.633 0.000 0.977 16 Q CA 1.032 56.607 55.803 -0.380 0.000 0.850 16 Q CB -0.675 27.873 28.738 -0.316 0.000 0.901 16 Q HN 0.535 nan 8.270 nan 0.000 0.429 17 I N 0.516 120.539 120.570 -0.911 0.000 2.394 17 I HA -0.278 3.891 4.170 -0.002 0.000 0.251 17 I C 2.000 177.932 176.117 -0.309 0.000 1.136 17 I CA 0.948 61.744 61.300 -0.840 0.000 1.425 17 I CB 0.169 37.792 38.000 -0.628 0.000 1.079 17 I HN 0.168 nan 8.210 nan 0.000 0.425 18 Q N 0.403 120.056 119.800 -0.245 0.000 2.049 18 Q HA -0.129 4.210 4.340 -0.002 0.000 0.198 18 Q C 2.343 178.268 176.000 -0.125 0.000 0.971 18 Q CA 1.418 57.138 55.803 -0.140 0.000 0.833 18 Q CB -0.409 28.255 28.738 -0.124 0.000 0.896 18 Q HN 0.530 nan 8.270 nan 0.000 0.434 19 L N 0.435 121.541 121.223 -0.195 0.000 2.127 19 L HA -0.202 4.137 4.340 -0.002 0.000 0.211 19 L C 2.350 179.177 176.870 -0.072 0.000 1.089 19 L CA 0.620 55.296 54.840 -0.272 0.000 0.757 19 L CB -0.511 41.202 42.059 -0.577 0.000 0.899 19 L HN 0.202 nan 8.230 nan 0.000 0.434 20 L N 0.134 121.372 121.223 0.024 0.000 2.109 20 L HA -0.051 4.287 4.340 -0.002 0.000 0.207 20 L C 2.628 179.614 176.870 0.192 0.000 1.086 20 L CA 1.891 56.848 54.840 0.196 0.000 0.760 20 L CB -0.763 41.419 42.059 0.205 0.000 0.910 20 L HN 0.105 nan 8.230 nan 0.000 0.437 21 A N -0.761 122.113 122.820 0.090 0.000 1.877 21 A HA -0.304 4.015 4.320 -0.002 0.000 0.216 21 A C 2.326 179.957 177.584 0.079 0.000 1.186 21 A CA 1.924 54.007 52.037 0.078 0.000 0.620 21 A CB -0.773 18.242 19.000 0.024 0.000 0.822 21 A HN 0.668 nan 8.150 nan 0.000 0.443 22 Q N -1.763 118.074 119.800 0.061 0.000 2.030 22 Q HA -0.264 4.075 4.340 -0.002 0.000 0.204 22 Q C 2.003 178.061 176.000 0.098 0.000 0.986 22 Q CA 2.197 58.031 55.803 0.051 0.000 0.843 22 Q CB -0.439 28.310 28.738 0.018 0.000 0.904 22 Q HN 0.744 nan 8.270 nan 0.000 0.420 23 Y N 0.739 121.071 120.300 0.054 0.000 2.151 23 Y HA -0.239 4.311 4.550 -0.001 0.000 0.284 23 Y C 1.723 177.654 175.900 0.052 0.000 1.166 23 Y CA 1.848 59.997 58.100 0.082 0.000 1.163 23 Y CB -0.081 38.476 38.460 0.162 0.000 0.974 23 Y HN 0.149 nan 8.280 nan 0.000 0.511 24 L N -0.397 120.923 121.223 0.161 0.000 2.179 24 L HA -0.107 4.231 4.340 -0.002 0.000 0.208 24 L C 2.273 179.117 176.870 -0.043 0.000 1.096 24 L CA 1.172 56.041 54.840 0.048 0.000 0.779 24 L CB -0.424 41.722 42.059 0.145 0.000 0.922 24 L HN 0.223 nan 8.230 nan 0.000 0.443 25 E N 0.415 120.604 120.200 -0.020 0.000 2.028 25 E HA -0.260 4.089 4.350 -0.002 0.000 0.191 25 E C 2.111 178.668 176.600 -0.071 0.000 0.988 25 E CA 1.128 57.505 56.400 -0.039 0.000 0.799 25 E CB -0.003 29.686 29.700 -0.018 0.000 0.755 25 E HN 0.251 nan 8.360 nan 0.000 0.447 26 K N 0.766 121.116 120.400 -0.085 0.000 2.160 26 K HA -0.174 4.145 4.320 -0.002 0.000 0.206 26 K C 1.643 178.158 176.600 -0.141 0.000 1.047 26 K CA 1.106 57.331 56.287 -0.102 0.000 0.930 26 K CB 0.102 32.541 32.500 -0.102 0.000 0.720 26 K HN -0.157 nan 8.250 nan 0.000 0.450 27 R N -0.504 119.873 120.500 -0.205 0.000 2.325 27 R HA 0.098 4.437 4.340 -0.002 0.000 0.214 27 R C 0.235 176.463 176.300 -0.120 0.000 0.961 27 R CA 0.718 56.698 56.100 -0.200 0.000 1.086 27 R CB 0.134 30.251 30.300 -0.305 0.000 1.037 27 R HN 0.468 nan 8.270 nan 0.000 0.493 28 G N 0.674 109.416 108.800 -0.097 0.000 2.256 28 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.272 28 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.272 28 G C -0.326 174.526 174.900 -0.081 0.000 1.076 28 G CA -0.126 44.927 45.100 -0.078 0.000 0.882 28 G HN 0.089 nan 8.290 nan 0.000 0.497 29 K N -0.097 120.256 120.400 -0.080 0.000 2.207 29 K HA 0.357 4.676 4.320 -0.002 0.000 0.255 29 K C 0.406 176.938 176.600 -0.113 0.000 0.941 29 K CA -0.815 55.423 56.287 -0.082 0.000 0.825 29 K CB 1.314 33.791 32.500 -0.037 0.000 1.119 29 K HN 0.261 nan 8.250 nan 0.000 0.430 30 K N 1.745 122.023 120.400 -0.203 0.000 2.127 30 K HA 0.138 4.457 4.320 -0.002 0.000 0.261 30 K C 0.009 176.522 176.600 -0.144 0.000 1.129 30 K CA -0.232 55.858 56.287 -0.329 0.000 0.993 30 K CB 0.658 32.599 32.500 -0.931 0.000 1.410 30 K HN 0.167 nan 8.250 nan 0.000 0.380 31 V N 4.762 124.652 119.914 -0.040 0.000 2.546 31 V HA 0.294 4.413 4.120 -0.002 0.000 0.284 31 V C -0.528 175.571 176.094 0.009 0.000 1.050 31 V CA -0.669 61.641 62.300 0.016 0.000 0.981 31 V CB 0.699 32.538 31.823 0.026 0.000 0.990 31 V HN 0.482 nan 8.190 nan 0.000 0.474 32 I N 7.723 128.275 120.570 -0.030 0.000 2.410 32 I HA 0.424 4.593 4.170 -0.002 0.000 0.286 32 I C -0.331 175.741 176.117 -0.076 0.000 1.009 32 I CA -0.421 60.780 61.300 -0.165 0.000 1.111 32 I CB 1.296 39.008 38.000 -0.480 0.000 1.262 32 I HN 0.519 nan 8.210 nan 0.000 0.443 33 L N 7.178 128.371 121.223 -0.049 0.000 2.313 33 L HA 0.569 4.908 4.340 -0.002 0.000 0.283 33 L C -0.638 176.232 176.870 0.001 0.000 1.013 33 L CA -0.295 54.545 54.840 -0.000 0.000 0.816 33 L CB 0.913 42.974 42.059 0.004 0.000 1.236 33 L HN 0.451 nan 8.230 nan 0.000 0.419 34 K N 4.184 124.604 120.400 0.033 0.000 2.482 34 K HA 0.552 4.871 4.320 -0.002 0.000 0.257 34 K C -1.262 175.384 176.600 0.077 0.000 0.969 34 K CA -0.754 55.562 56.287 0.048 0.000 0.842 34 K CB 2.690 35.222 32.500 0.053 0.000 1.359 34 K HN 0.750 nan 8.250 nan 0.000 0.441 35 R N -0.147 120.400 120.500 0.079 0.000 2.854 35 R HA 0.581 4.920 4.340 -0.002 0.000 0.271 35 R C -0.752 175.617 176.300 0.115 0.000 0.996 35 R CA -0.800 55.355 56.100 0.091 0.000 0.961 35 R CB 1.943 32.283 30.300 0.066 0.000 1.182 35 R HN 0.365 nan 8.270 nan 0.000 0.479 36 E N 1.820 122.095 120.200 0.125 0.000 2.272 36 E HA 0.358 4.707 4.350 -0.002 0.000 0.269 36 E C -2.418 174.261 176.600 0.132 0.000 0.877 36 E CA -2.137 54.352 56.400 0.148 0.000 0.755 36 E CB 2.794 32.603 29.700 0.181 0.000 1.192 36 E HN 0.542 nan 8.360 nan 0.000 0.422 37 P HA 0.295 nan 4.420 nan 0.000 0.274 37 P C 0.326 177.705 177.300 0.131 0.000 1.256 37 P CA 0.231 63.461 63.100 0.217 0.000 0.795 37 P CB 0.905 32.748 31.700 0.237 0.000 1.038 38 G N -1.111 107.753 108.800 0.107 0.000 2.384 38 G HA2 0.299 4.258 3.960 -0.002 0.000 0.204 38 G HA3 0.299 4.258 3.960 -0.002 0.000 0.204 38 G C 0.381 175.331 174.900 0.083 0.000 1.237 38 G CA 0.260 45.407 45.100 0.080 0.000 1.060 38 G HN 1.136 nan 8.290 nan 0.000 0.514 39 G N -2.600 106.242 108.800 0.069 0.000 2.241 39 G HA2 0.273 4.231 3.960 -0.002 0.000 0.244 39 G HA3 0.273 4.231 3.960 -0.002 0.000 0.244 39 G C 1.112 176.049 174.900 0.062 0.000 0.998 39 G CA 1.886 47.027 45.100 0.069 0.000 0.621 39 G HN 2.967 nan 8.290 nan 0.000 0.519 40 T N -3.184 111.404 114.554 0.056 0.000 2.865 40 T HA 0.711 5.059 4.350 -0.002 0.000 0.294 40 T C 0.710 175.432 174.700 0.037 0.000 1.119 40 T CA 0.494 62.622 62.100 0.046 0.000 1.007 40 T CB 2.441 71.335 68.868 0.043 0.000 1.225 40 T HN 0.136 nan 8.240 nan 0.000 0.515 41 E N 0.492 120.709 120.200 0.029 0.000 2.049 41 E HA -0.192 4.157 4.350 -0.002 0.000 0.198 41 E C 1.587 178.200 176.600 0.021 0.000 1.007 41 E CA 2.154 58.568 56.400 0.023 0.000 0.809 41 E CB -0.419 29.291 29.700 0.017 0.000 0.749 41 E HN 0.778 nan 8.360 nan 0.000 0.450 42 T N -0.451 114.115 114.554 0.020 0.000 2.904 42 T HA -0.023 4.326 4.350 -0.002 0.000 0.267 42 T C 1.682 176.395 174.700 0.022 0.000 1.059 42 T CA 0.835 62.946 62.100 0.018 0.000 1.137 42 T CB -0.341 68.536 68.868 0.015 0.000 0.879 42 T HN 0.377 nan 8.240 nan 0.000 0.467 43 G N 1.620 110.439 108.800 0.031 0.000 2.442 43 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.219 43 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.219 43 G C 1.572 176.493 174.900 0.035 0.000 1.141 43 G CA 0.502 45.626 45.100 0.040 0.000 0.763 43 G HN 0.353 nan 8.290 nan 0.000 0.554 44 E N 0.660 120.880 120.200 0.034 0.000 2.150 44 E HA -0.037 4.311 4.350 -0.002 0.000 0.193 44 E C 2.487 179.100 176.600 0.021 0.000 0.985 44 E CA 0.618 57.037 56.400 0.032 0.000 0.814 44 E CB -0.125 29.593 29.700 0.031 0.000 0.752 44 E HN 0.454 nan 8.360 nan 0.000 0.466 45 K N 0.336 120.745 120.400 0.016 0.000 2.097 45 K HA -0.017 4.301 4.320 -0.002 0.000 0.205 45 K C 2.306 178.907 176.600 0.001 0.000 1.050 45 K CA 0.720 57.012 56.287 0.009 0.000 0.938 45 K CB -0.071 32.434 32.500 0.008 0.000 0.718 45 K HN 0.102 nan 8.250 nan 0.000 0.442 46 I N 0.858 121.426 120.570 -0.002 0.000 2.179 46 I HA -0.284 3.885 4.170 -0.002 0.000 0.242 46 I C 2.710 178.802 176.117 -0.042 0.000 1.088 46 I CA 1.058 62.343 61.300 -0.025 0.000 1.357 46 I CB -0.251 37.735 38.000 -0.024 0.000 1.051 46 I HN 0.165 nan 8.210 nan 0.000 0.409 47 R N 1.560 122.053 120.500 -0.012 0.000 2.103 47 R HA -0.263 4.076 4.340 -0.002 0.000 0.242 47 R C 2.334 178.642 176.300 0.013 0.000 1.142 47 R CA 1.923 58.025 56.100 0.004 0.000 0.960 47 R CB -0.231 30.096 30.300 0.044 0.000 0.858 47 R HN 0.244 nan 8.270 nan 0.000 0.439 48 K N 0.379 120.787 120.400 0.013 0.000 2.097 48 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 48 K C 2.057 178.662 176.600 0.008 0.000 1.049 48 K CA 1.540 57.838 56.287 0.018 0.000 0.933 48 K CB -0.066 32.442 32.500 0.015 0.000 0.717 48 K HN 0.264 nan 8.250 nan 0.000 0.442 49 I N 1.000 121.565 120.570 -0.009 0.000 2.252 49 I HA -0.277 3.891 4.170 -0.002 0.000 0.245 49 I C 2.186 178.289 176.117 -0.024 0.000 1.102 49 I CA 0.890 62.179 61.300 -0.018 0.000 1.385 49 I CB -0.117 37.866 38.000 -0.028 0.000 1.064 49 I HN 0.160 nan 8.210 nan 0.000 0.414 50 L N 0.055 121.249 121.223 -0.048 0.000 2.083 50 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 50 L C 2.428 179.356 176.870 0.097 0.000 1.083 50 L CA 1.387 56.203 54.840 -0.041 0.000 0.752 50 L CB -0.308 41.616 42.059 -0.225 0.000 0.899 50 L HN 0.266 nan 8.230 nan 0.000 0.433 51 L N -1.191 120.095 121.223 0.104 0.000 2.127 51 L HA -0.111 4.228 4.340 -0.002 0.000 0.203 51 L C 2.420 179.322 176.870 0.054 0.000 1.080 51 L CA 0.985 55.907 54.840 0.136 0.000 0.768 51 L CB -0.286 41.853 42.059 0.132 0.000 0.924 51 L HN 0.201 nan 8.230 nan 0.000 0.444 52 E N -0.452 119.766 120.200 0.030 0.000 2.152 52 E HA -0.060 4.289 4.350 -0.002 0.000 0.192 52 E C 0.126 176.720 176.600 -0.010 0.000 0.983 52 E CA 0.529 56.934 56.400 0.009 0.000 0.818 52 E CB 0.367 30.073 29.700 0.009 0.000 0.758 52 E HN 0.340 nan 8.360 nan 0.000 0.467 53 E N 1.001 121.192 120.200 -0.016 0.000 2.212 53 E HA 0.215 4.564 4.350 -0.002 0.000 0.270 53 E C -0.708 175.863 176.600 -0.049 0.000 0.956 53 E CA -0.500 55.883 56.400 -0.028 0.000 0.825 53 E CB 1.522 31.209 29.700 -0.021 0.000 1.167 53 E HN -0.050 nan 8.360 nan 0.000 0.400 54 E N 1.170 121.337 120.200 -0.055 0.000 2.227 54 E HA 0.386 4.735 4.350 -0.002 0.000 0.282 54 E C -0.883 175.688 176.600 -0.048 0.000 1.015 54 E CA -0.664 55.691 56.400 -0.076 0.000 0.823 54 E CB 0.891 30.547 29.700 -0.073 0.000 1.081 54 E HN 0.345 nan 8.360 nan 0.000 0.396 55 V N 0.897 120.783 119.914 -0.046 0.000 3.114 55 V HA 0.665 4.784 4.120 -0.002 0.000 0.308 55 V C 0.101 176.194 176.094 -0.001 0.000 1.168 55 V CA -0.529 61.764 62.300 -0.012 0.000 1.015 55 V CB 1.139 32.965 31.823 0.005 0.000 1.050 55 V HN 0.827 nan 8.190 nan 0.000 0.433 56 T N -0.460 114.105 114.554 0.018 0.000 2.855 56 T HA 0.300 4.649 4.350 -0.002 0.000 0.314 56 T C -1.617 173.107 174.700 0.040 0.000 1.077 56 T CA -0.180 61.935 62.100 0.025 0.000 1.095 56 T CB 0.633 69.523 68.868 0.037 0.000 0.987 56 T HN 0.646 nan 8.240 nan 0.000 0.546 57 P HA -0.040 nan 4.420 nan 0.000 0.216 57 P C 1.445 178.753 177.300 0.014 0.000 1.150 57 P CA 1.211 64.345 63.100 0.055 0.000 0.837 57 P CB 0.096 31.825 31.700 0.048 0.000 0.786 58 K N -0.716 119.672 120.400 -0.020 0.000 2.062 58 K HA 0.018 4.337 4.320 -0.002 0.000 0.205 58 K C 2.150 178.675 176.600 -0.125 0.000 1.051 58 K CA 1.290 57.486 56.287 -0.151 0.000 0.941 58 K CB -0.573 31.902 32.500 -0.041 0.000 0.719 58 K HN 0.017 nan 8.250 nan 0.000 0.440 59 A N 1.702 124.592 122.820 0.117 0.000 1.933 59 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 59 A C 2.067 179.729 177.584 0.129 0.000 1.175 59 A CA 1.649 53.823 52.037 0.229 0.000 0.628 59 A CB -0.435 18.655 19.000 0.150 0.000 0.814 59 A HN 0.424 nan 8.150 nan 0.000 0.444 60 E N -0.411 119.837 120.200 0.080 0.000 2.051 60 E HA -0.223 4.126 4.350 -0.002 0.000 0.192 60 E C 1.918 178.612 176.600 0.157 0.000 0.991 60 E CA 1.510 57.967 56.400 0.094 0.000 0.799 60 E CB -0.240 29.584 29.700 0.206 0.000 0.748 60 E HN 0.464 nan 8.360 nan 0.000 0.449 61 L N 0.221 121.506 121.223 0.103 0.000 2.017 61 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 61 L C 2.030 178.922 176.870 0.037 0.000 1.073 61 L CA 1.687 56.566 54.840 0.067 0.000 0.745 61 L CB -0.640 41.296 42.059 -0.206 0.000 0.894 61 L HN 0.129 nan 8.230 nan 0.000 0.432 62 F N -0.471 119.548 119.950 0.115 0.000 2.216 62 F HA -0.152 4.374 4.527 -0.002 0.000 0.300 62 F C 2.265 178.096 175.800 0.052 0.000 1.085 62 F CA 1.224 59.274 58.000 0.083 0.000 1.326 62 F CB -0.923 38.111 39.000 0.057 0.000 1.027 62 F HN 0.047 nan 8.300 nan 0.000 0.497 63 L N -1.777 119.540 121.223 0.156 0.000 2.056 63 L HA -0.212 4.126 4.340 -0.002 0.000 0.207 63 L C 2.371 179.219 176.870 -0.037 0.000 1.078 63 L CA 1.114 55.951 54.840 -0.006 0.000 0.749 63 L CB -0.726 41.240 42.059 -0.156 0.000 0.901 63 L HN 0.018 nan 8.230 nan 0.000 0.433 64 F N -0.040 119.958 119.950 0.079 0.000 2.171 64 F HA -0.198 4.329 4.527 -0.001 0.000 0.300 64 F C 2.290 178.122 175.800 0.054 0.000 1.090 64 F CA 1.211 59.238 58.000 0.044 0.000 1.293 64 F CB -0.586 38.416 39.000 0.004 0.000 1.013 64 F HN -0.062 nan 8.300 nan 0.000 0.486 65 L N -0.819 120.555 121.223 0.252 0.000 2.056 65 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 65 L C 2.717 179.679 176.870 0.154 0.000 1.078 65 L CA 1.088 56.044 54.840 0.193 0.000 0.749 65 L CB -1.061 41.140 42.059 0.237 0.000 0.901 65 L HN 0.128 nan 8.230 nan 0.000 0.433 66 A N -0.667 122.241 122.820 0.147 0.000 1.865 66 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 66 A C 2.550 180.182 177.584 0.081 0.000 1.191 66 A CA 2.215 54.310 52.037 0.097 0.000 0.623 66 A CB -0.896 18.150 19.000 0.077 0.000 0.826 66 A HN 0.362 nan 8.150 nan 0.000 0.444 67 S N -0.839 114.913 115.700 0.086 0.000 2.383 67 S HA -0.230 4.239 4.470 -0.002 0.000 0.229 67 S C 2.206 176.875 174.600 0.114 0.000 1.030 67 S CA 1.772 60.026 58.200 0.089 0.000 1.002 67 S CB -0.375 62.882 63.200 0.094 0.000 0.829 67 S HN 0.615 nan 8.310 nan 0.000 0.467 68 R N 1.145 121.726 120.500 0.136 0.000 2.075 68 R HA -0.023 4.316 4.340 -0.002 0.000 0.232 68 R C 2.455 178.825 176.300 0.116 0.000 1.126 68 R CA 1.579 57.766 56.100 0.145 0.000 0.963 68 R CB -0.468 29.899 30.300 0.112 0.000 0.858 68 R HN 0.488 nan 8.270 nan 0.000 0.435 69 N N 0.732 119.477 118.700 0.076 0.000 2.120 69 N HA -0.165 4.574 4.740 -0.002 0.000 0.188 69 N C 1.786 177.316 175.510 0.033 0.000 1.024 69 N CA 1.368 54.438 53.050 0.033 0.000 0.852 69 N CB -0.004 38.481 38.487 -0.004 0.000 1.003 69 N HN 0.279 nan 8.380 nan 0.000 0.424 70 L N 0.414 121.663 121.223 0.044 0.000 2.056 70 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 70 L C 2.508 179.407 176.870 0.048 0.000 1.078 70 L CA 0.591 55.452 54.840 0.036 0.000 0.749 70 L CB -0.419 41.662 42.059 0.038 0.000 0.901 70 L HN 0.183 nan 8.230 nan 0.000 0.433 71 L N -0.589 120.681 121.223 0.079 0.000 2.056 71 L HA -0.124 4.215 4.340 -0.002 0.000 0.207 71 L C 2.378 179.294 176.870 0.078 0.000 1.078 71 L CA 1.476 56.370 54.840 0.092 0.000 0.749 71 L CB -0.295 41.845 42.059 0.135 0.000 0.901 71 L HN -0.094 nan 8.230 nan 0.000 0.433 72 V N -0.479 119.492 119.914 0.095 0.000 2.287 72 V HA -0.347 3.772 4.120 -0.002 0.000 0.248 72 V C 2.477 178.572 176.094 0.001 0.000 1.053 72 V CA 2.290 64.628 62.300 0.063 0.000 1.027 72 V CB -1.284 30.598 31.823 0.099 0.000 0.646 72 V HN 0.562 nan 8.190 nan 0.000 0.447 73 T N -0.691 113.862 114.554 -0.002 0.000 2.721 73 T HA -0.306 4.043 4.350 -0.002 0.000 0.268 73 T C 1.825 176.496 174.700 -0.048 0.000 1.038 73 T CA 2.106 64.188 62.100 -0.029 0.000 1.145 73 T CB -0.201 68.652 68.868 -0.025 0.000 0.858 73 T HN 0.664 nan 8.240 nan 0.000 0.459 74 E N 0.605 120.789 120.200 -0.027 0.000 2.042 74 E HA -0.043 4.306 4.350 -0.002 0.000 0.189 74 E C 2.386 178.970 176.600 -0.028 0.000 0.974 74 E CA 0.753 57.128 56.400 -0.042 0.000 0.806 74 E CB -0.103 29.611 29.700 0.023 0.000 0.769 74 E HN 0.680 nan 8.360 nan 0.000 0.451 75 I N -0.779 119.814 120.570 0.038 0.000 2.361 75 I HA -0.212 3.957 4.170 -0.002 0.000 0.251 75 I C 1.937 178.017 176.117 -0.062 0.000 1.133 75 I CA 1.093 62.434 61.300 0.068 0.000 1.413 75 I CB -0.268 37.681 38.000 -0.086 0.000 1.073 75 I HN -0.078 nan 8.210 nan 0.000 0.424 76 K N 1.263 121.589 120.400 -0.122 0.000 2.044 76 K HA -0.245 4.074 4.320 -0.002 0.000 0.210 76 K C 2.204 178.736 176.600 -0.114 0.000 1.049 76 K CA 2.311 58.519 56.287 -0.132 0.000 0.927 76 K CB -0.411 32.030 32.500 -0.098 0.000 0.713 76 K HN 0.603 nan 8.250 nan 0.000 0.443 77 Q N -0.133 119.574 119.800 -0.154 0.000 2.061 77 Q HA -0.202 4.136 4.340 -0.002 0.000 0.204 77 Q C 2.108 177.983 176.000 -0.208 0.000 0.984 77 Q CA 1.704 57.383 55.803 -0.206 0.000 0.846 77 Q CB -0.394 28.156 28.738 -0.312 0.000 0.902 77 Q HN 0.362 nan 8.270 nan 0.000 0.421 78 Y N 0.843 121.017 120.300 -0.210 0.000 2.114 78 Y HA -0.244 4.305 4.550 -0.002 0.000 0.282 78 Y C 2.215 178.055 175.900 -0.101 0.000 1.165 78 Y CA 0.931 58.863 58.100 -0.280 0.000 1.148 78 Y CB -0.403 37.898 38.460 -0.264 0.000 0.972 78 Y HN 0.114 nan 8.280 nan 0.000 0.504 79 L N -1.171 120.091 121.223 0.065 0.000 2.079 79 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 79 L C 2.140 179.039 176.870 0.048 0.000 1.081 79 L CA 1.866 56.726 54.840 0.034 0.000 0.752 79 L CB -1.655 40.355 42.059 -0.081 0.000 0.896 79 L HN 0.162 nan 8.230 nan 0.000 0.433 80 S N -0.818 114.888 115.700 0.011 0.000 2.743 80 S HA 0.046 4.514 4.470 -0.002 0.000 0.230 80 S C 0.896 175.518 174.600 0.037 0.000 0.950 80 S CA 0.019 58.227 58.200 0.012 0.000 0.976 80 S CB -0.341 62.846 63.200 -0.022 0.000 0.779 80 S HN 0.451 nan 8.310 nan 0.000 0.487 81 E N -0.521 119.741 120.200 0.104 0.000 2.945 81 E HA 0.257 4.606 4.350 -0.002 0.000 0.196 81 E C 0.690 177.484 176.600 0.324 0.000 0.965 81 E CA 0.114 56.623 56.400 0.181 0.000 1.270 81 E CB 0.708 30.486 29.700 0.130 0.000 1.045 81 E HN 0.400 nan 8.360 nan 0.000 0.474 82 G N 1.078 110.008 108.800 0.216 0.000 2.166 82 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.260 82 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.260 82 G C -0.243 174.753 174.900 0.160 0.000 0.986 82 G CA 0.365 45.557 45.100 0.153 0.000 0.683 82 G HN 0.249 nan 8.290 nan 0.000 0.527 83 Y N 0.465 120.803 120.300 0.064 0.000 2.301 83 Y HA 0.594 5.143 4.550 -0.002 0.000 0.325 83 Y C 0.792 176.713 175.900 0.035 0.000 1.203 83 Y CA -0.509 57.624 58.100 0.054 0.000 1.255 83 Y CB 1.478 39.993 38.460 0.092 0.000 1.232 83 Y HN 0.430 nan 8.280 nan 0.000 0.501 84 A N 2.986 125.892 122.820 0.144 0.000 2.276 84 A HA 0.590 4.909 4.320 -0.002 0.000 0.300 84 A C -1.008 176.644 177.584 0.114 0.000 1.235 84 A CA -0.561 51.548 52.037 0.120 0.000 0.867 84 A CB -0.116 18.940 19.000 0.093 0.000 1.137 84 A HN 0.525 nan 8.150 nan 0.000 0.527 85 V N 5.014 125.004 119.914 0.127 0.000 2.347 85 V HA 0.301 4.420 4.120 -0.002 0.000 0.280 85 V C -0.176 176.047 176.094 0.216 0.000 1.021 85 V CA -0.155 62.205 62.300 0.100 0.000 0.847 85 V CB 0.819 32.634 31.823 -0.015 0.000 0.990 85 V HN 0.732 nan 8.190 nan 0.000 0.444 86 L N 6.128 127.450 121.223 0.165 0.000 2.296 86 L HA 0.593 4.932 4.340 -0.002 0.000 0.286 86 L C -0.828 176.160 176.870 0.196 0.000 1.023 86 L CA -0.630 54.342 54.840 0.219 0.000 0.812 86 L CB 1.653 43.839 42.059 0.212 0.000 1.223 86 L HN 0.390 nan 8.230 nan 0.000 0.421 87 L N 3.043 124.404 121.223 0.230 0.000 2.333 87 L HA 0.369 4.708 4.340 -0.002 0.000 0.280 87 L C -0.193 176.818 176.870 0.235 0.000 1.004 87 L CA -0.102 54.856 54.840 0.196 0.000 0.820 87 L CB 1.673 43.830 42.059 0.164 0.000 1.247 87 L HN 0.401 nan 8.230 nan 0.000 0.416 88 D N 6.112 126.618 120.400 0.176 0.000 2.453 88 D HA 0.315 4.953 4.640 -0.002 0.000 0.223 88 D C -0.321 176.077 176.300 0.163 0.000 1.183 88 D CA 0.140 54.234 54.000 0.157 0.000 0.933 88 D CB -0.077 40.767 40.800 0.073 0.000 1.038 88 D HN 0.432 nan 8.370 nan 0.000 0.513 89 R N 1.002 121.626 120.500 0.206 0.000 0.930 89 R HA -0.218 4.120 4.340 -0.002 0.000 0.432 89 R C -1.479 174.984 176.300 0.271 0.000 1.364 89 R CA 0.045 56.260 56.100 0.192 0.000 1.105 89 R CB -0.921 29.437 30.300 0.098 0.000 3.282 89 R HN 0.515 nan 8.270 nan 0.000 0.518 90 Y N -0.042 120.301 120.300 0.072 0.000 3.193 90 Y HA 0.233 4.781 4.550 -0.003 0.000 0.256 90 Y C 1.664 177.589 175.900 0.042 0.000 2.210 90 Y CA 0.418 58.558 58.100 0.067 0.000 0.989 90 Y CB -0.136 38.354 38.460 0.050 0.000 1.988 90 Y HN 0.690 nan 8.280 nan 0.000 0.441 91 T N -1.103 113.132 114.554 -0.531 0.000 2.759 91 T HA -0.134 4.215 4.350 -0.002 0.000 0.269 91 T C 1.154 175.777 174.700 -0.128 0.000 1.042 91 T CA 1.978 63.836 62.100 -0.404 0.000 1.140 91 T CB -0.399 68.178 68.868 -0.485 0.000 0.864 91 T HN 0.522 nan 8.240 nan 0.000 0.455 92 D N 1.410 121.807 120.400 -0.005 0.000 2.221 92 D HA -0.054 4.585 4.640 -0.002 0.000 0.204 92 D C 2.406 178.739 176.300 0.055 0.000 0.982 92 D CA 1.129 55.177 54.000 0.081 0.000 0.857 92 D CB -0.296 40.636 40.800 0.218 0.000 0.934 92 D HN 0.432 nan 8.370 nan 0.000 0.475 93 S N 0.216 115.960 115.700 0.073 0.000 2.368 93 S HA -0.104 4.365 4.470 -0.002 0.000 0.225 93 S C 2.236 176.769 174.600 -0.112 0.000 1.030 93 S CA 0.796 59.005 58.200 0.015 0.000 0.999 93 S CB -0.075 63.063 63.200 -0.104 0.000 0.844 93 S HN 0.165 nan 8.310 nan 0.000 0.459 94 S N 0.920 116.516 115.700 -0.173 0.000 2.368 94 S HA -0.056 4.412 4.470 -0.002 0.000 0.225 94 S C 2.030 176.590 174.600 -0.067 0.000 1.030 94 S CA 0.971 59.072 58.200 -0.165 0.000 0.999 94 S CB -0.347 62.779 63.200 -0.123 0.000 0.844 94 S HN 0.311 nan 8.310 nan 0.000 0.459 95 V N 1.952 121.835 119.914 -0.052 0.000 2.261 95 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 95 V C 2.647 178.761 176.094 0.033 0.000 1.047 95 V CA 1.870 64.172 62.300 0.004 0.000 1.015 95 V CB -1.230 30.619 31.823 0.044 0.000 0.642 95 V HN 0.539 nan 8.190 nan 0.000 0.446 96 A N -1.215 121.503 122.820 -0.170 0.000 1.877 96 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 96 A C 2.075 179.466 177.584 -0.321 0.000 1.186 96 A CA 2.020 53.794 52.037 -0.438 0.000 0.620 96 A CB -0.719 17.439 19.000 -1.403 0.000 0.822 96 A HN 0.569 nan 8.150 nan 0.000 0.443 97 Y N -0.774 119.353 120.300 -0.289 0.000 2.206 97 Y HA -0.078 4.471 4.550 -0.003 0.000 0.292 97 Y C 2.766 178.719 175.900 0.088 0.000 1.123 97 Y CA 1.759 59.791 58.100 -0.113 0.000 1.142 97 Y CB -0.351 38.059 38.460 -0.085 0.000 1.006 97 Y HN 0.286 nan 8.280 nan 0.000 0.518 98 Q N -0.770 119.136 119.800 0.177 0.000 2.204 98 Q HA 0.093 4.432 4.340 -0.002 0.000 0.198 98 Q C 2.498 178.530 176.000 0.053 0.000 0.946 98 Q CA 1.161 57.051 55.803 0.145 0.000 0.859 98 Q CB -0.708 28.083 28.738 0.088 0.000 0.946 98 Q HN 0.450 nan 8.270 nan 0.000 0.474 99 G N -0.732 108.070 108.800 0.004 0.000 2.434 99 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.214 99 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.214 99 G C 0.967 175.750 174.900 -0.195 0.000 1.202 99 G CA 0.588 45.624 45.100 -0.107 0.000 0.788 99 G HN 0.257 nan 8.290 nan 0.000 0.539 100 F N 0.909 120.785 119.950 -0.124 0.000 2.222 100 F HA 0.217 4.744 4.527 -0.001 0.000 0.285 100 F C 2.965 178.685 175.800 -0.134 0.000 1.068 100 F CA 0.796 58.708 58.000 -0.146 0.000 1.265 100 F CB -0.679 38.186 39.000 -0.225 0.000 1.087 100 F HN 0.178 nan 8.300 nan 0.000 0.511 101 G N 0.373 109.164 108.800 -0.015 0.000 2.529 101 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.219 101 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.219 101 G C 1.646 176.743 174.900 0.329 0.000 1.177 101 G CA 0.792 45.821 45.100 -0.118 0.000 0.773 101 G HN 0.085 nan 8.290 nan 0.000 0.573 102 R N 0.205 120.911 120.500 0.343 0.000 2.317 102 R HA 0.130 4.469 4.340 -0.002 0.000 0.208 102 R C 0.745 177.110 176.300 0.108 0.000 0.914 102 R CA -0.127 56.125 56.100 0.253 0.000 1.060 102 R CB -0.708 29.724 30.300 0.220 0.000 1.015 102 R HN 0.383 nan 8.270 nan 0.000 0.498 103 N N 0.767 119.500 118.700 0.055 0.000 2.714 103 N HA -0.194 4.545 4.740 -0.002 0.000 0.250 103 N C 0.544 176.019 175.510 -0.057 0.000 1.117 103 N CA 0.458 53.492 53.050 -0.026 0.000 0.719 103 N CB -1.057 37.429 38.487 -0.001 0.000 1.081 103 N HN 0.280 nan 8.380 nan 0.000 0.557 104 L N -0.393 120.797 121.223 -0.054 0.000 2.465 104 L HA 0.053 4.392 4.340 -0.002 0.000 0.224 104 L C 1.297 178.102 176.870 -0.109 0.000 1.145 104 L CA 0.977 55.777 54.840 -0.067 0.000 0.834 104 L CB -0.259 41.765 42.059 -0.060 0.000 0.944 104 L HN 0.427 nan 8.230 nan 0.000 0.451 105 G N 0.361 109.055 108.800 -0.177 0.000 3.233 105 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.686 105 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.686 105 G C 0.202 174.949 174.900 -0.256 0.000 1.153 105 G CA -0.069 44.892 45.100 -0.231 0.000 0.853 105 G HN 0.077 nan 8.290 nan 0.000 0.582 106 K N 0.958 121.118 120.400 -0.401 0.000 2.020 106 K HA -0.186 4.133 4.320 -0.002 0.000 0.212 106 K C 2.213 178.739 176.600 -0.124 0.000 1.050 106 K CA 2.459 58.561 56.287 -0.308 0.000 0.929 106 K CB -0.087 32.190 32.500 -0.372 0.000 0.714 106 K HN 0.605 nan 8.250 nan 0.000 0.443 107 E N 0.843 120.977 120.200 -0.109 0.000 2.051 107 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 107 E C 2.006 178.582 176.600 -0.040 0.000 0.991 107 E CA 1.625 57.994 56.400 -0.052 0.000 0.799 107 E CB -0.193 29.477 29.700 -0.049 0.000 0.748 107 E HN 0.362 nan 8.360 nan 0.000 0.449 108 I N 0.305 120.842 120.570 -0.056 0.000 2.127 108 I HA -0.286 3.882 4.170 -0.002 0.000 0.241 108 I C 2.160 178.259 176.117 -0.031 0.000 1.075 108 I CA 0.974 62.249 61.300 -0.041 0.000 1.334 108 I CB -0.382 37.586 38.000 -0.053 0.000 1.040 108 I HN 0.011 nan 8.210 nan 0.000 0.405 109 V N 0.609 120.493 119.914 -0.049 0.000 2.343 109 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 109 V C 2.362 178.449 176.094 -0.012 0.000 1.051 109 V CA 1.889 64.168 62.300 -0.036 0.000 1.036 109 V CB -0.714 31.080 31.823 -0.048 0.000 0.654 109 V HN 0.438 nan 8.190 nan 0.000 0.451 110 E N -0.289 119.907 120.200 -0.007 0.000 2.110 110 E HA -0.274 4.075 4.350 -0.002 0.000 0.193 110 E C 2.254 178.869 176.600 0.025 0.000 0.988 110 E CA 1.418 57.824 56.400 0.011 0.000 0.804 110 E CB -0.057 29.662 29.700 0.032 0.000 0.745 110 E HN 0.670 nan 8.360 nan 0.000 0.458 111 E N 0.629 120.845 120.200 0.027 0.000 2.047 111 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 111 E C 2.091 178.740 176.600 0.083 0.000 0.987 111 E CA 0.622 57.050 56.400 0.045 0.000 0.799 111 E CB 0.072 29.786 29.700 0.024 0.000 0.752 111 E HN 0.156 nan 8.360 nan 0.000 0.449 112 L N 0.911 122.181 121.223 0.077 0.000 2.083 112 L HA -0.203 4.135 4.340 -0.002 0.000 0.209 112 L C 2.215 179.177 176.870 0.154 0.000 1.083 112 L CA 0.735 55.659 54.840 0.141 0.000 0.752 112 L CB -0.455 41.670 42.059 0.110 0.000 0.899 112 L HN 0.204 nan 8.230 nan 0.000 0.433 113 N N -0.004 118.738 118.700 0.070 0.000 2.166 113 N HA -0.186 4.553 4.740 -0.002 0.000 0.186 113 N C 1.428 176.962 175.510 0.040 0.000 1.019 113 N CA 1.307 54.367 53.050 0.017 0.000 0.856 113 N CB -0.247 38.208 38.487 -0.054 0.000 0.993 113 N HN 0.328 nan 8.380 nan 0.000 0.426 114 D N -0.005 120.440 120.400 0.076 0.000 2.097 114 D HA -0.125 4.513 4.640 -0.002 0.000 0.195 114 D C 1.732 178.119 176.300 0.144 0.000 0.989 114 D CA 0.534 54.590 54.000 0.093 0.000 0.827 114 D CB -0.452 40.404 40.800 0.093 0.000 0.966 114 D HN 0.180 nan 8.370 nan 0.000 0.456 115 F N 1.782 121.751 119.950 0.031 0.000 2.134 115 F HA -0.116 4.410 4.527 -0.002 0.000 0.299 115 F C 2.177 178.004 175.800 0.045 0.000 1.097 115 F CA 1.430 59.453 58.000 0.039 0.000 1.264 115 F CB -0.375 38.653 39.000 0.046 0.000 1.001 115 F HN -0.073 nan 8.300 nan 0.000 0.479 116 A N -0.794 122.048 122.820 0.037 0.000 2.015 116 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 116 A C 2.022 179.571 177.584 -0.058 0.000 1.163 116 A CA 2.064 54.068 52.037 -0.055 0.000 0.646 116 A CB -1.345 17.691 19.000 0.059 0.000 0.806 116 A HN 0.500 nan 8.150 nan 0.000 0.448 117 T N -4.367 110.180 114.554 -0.011 0.000 3.054 117 T HA 0.177 4.526 4.350 -0.002 0.000 0.255 117 T C -0.008 174.714 174.700 0.037 0.000 1.035 117 T CA 0.489 62.618 62.100 0.049 0.000 0.941 117 T CB -0.109 68.827 68.868 0.114 0.000 1.026 117 T HN 0.422 nan 8.240 nan 0.000 0.533 118 D N 1.833 122.224 120.400 -0.016 0.000 2.708 118 D HA -0.175 4.464 4.640 -0.002 0.000 0.236 118 D C 1.243 177.566 176.300 0.039 0.000 1.146 118 D CA 1.160 55.155 54.000 -0.009 0.000 0.662 118 D CB -1.799 38.981 40.800 -0.034 0.000 1.059 118 D HN 0.942 nan 8.370 nan 0.000 0.428 119 G N -0.644 108.194 108.800 0.063 0.000 2.166 119 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.260 119 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.260 119 G C 0.250 175.221 174.900 0.118 0.000 0.986 119 G CA 0.381 45.529 45.100 0.080 0.000 0.683 119 G HN 0.531 nan 8.290 nan 0.000 0.527 120 L N 1.211 122.535 121.223 0.168 0.000 2.385 120 L HA 0.654 4.993 4.340 -0.002 0.000 0.281 120 L C 0.308 177.425 176.870 0.411 0.000 1.106 120 L CA -0.266 54.724 54.840 0.250 0.000 0.856 120 L CB 0.255 42.449 42.059 0.224 0.000 1.186 120 L HN 0.192 nan 8.230 nan 0.000 0.453 121 I N 7.024 127.790 120.570 0.326 0.000 2.474 121 I HA 0.425 4.594 4.170 -0.002 0.000 0.294 121 I C -2.022 174.175 176.117 0.132 0.000 1.005 121 I CA -2.106 59.332 61.300 0.230 0.000 1.113 121 I CB 1.751 39.800 38.000 0.082 0.000 1.289 121 I HN 0.493 nan 8.210 nan 0.000 0.436 122 P HA 0.062 nan 4.420 nan 0.000 0.269 122 P C -0.212 176.946 177.300 -0.237 0.000 1.215 122 P CA -0.098 62.623 63.100 -0.631 0.000 0.780 122 P CB 0.797 32.014 31.700 -0.804 0.000 0.898 123 D N 0.288 120.586 120.400 -0.170 0.000 2.183 123 D HA 0.017 4.656 4.640 -0.002 0.000 0.205 123 D C 0.409 176.601 176.300 -0.179 0.000 0.962 123 D CA 1.325 55.269 54.000 -0.094 0.000 0.849 123 D CB 0.158 40.944 40.800 -0.023 0.000 0.978 123 D HN 0.115 nan 8.370 nan 0.000 0.488 124 L N 0.163 121.221 121.223 -0.275 0.000 2.464 124 L HA 0.371 4.710 4.340 -0.002 0.000 0.266 124 L C -1.397 175.166 176.870 -0.512 0.000 0.965 124 L CA -0.156 54.447 54.840 -0.395 0.000 0.833 124 L CB 2.556 44.363 42.059 -0.421 0.000 1.296 124 L HN -0.334 nan 8.230 nan 0.000 0.405 125 T N 5.301 119.536 114.554 -0.532 0.000 2.847 125 T HA 0.514 4.863 4.350 -0.002 0.000 0.291 125 T C -0.915 173.470 174.700 -0.526 0.000 0.998 125 T CA 0.016 61.840 62.100 -0.460 0.000 0.967 125 T CB 0.299 69.027 68.868 -0.234 0.000 0.954 125 T HN 0.244 nan 8.240 nan 0.000 0.441 126 F N 3.599 123.301 119.950 -0.414 0.000 2.404 126 F HA 0.369 4.891 4.527 -0.008 0.000 0.358 126 F C 0.024 175.708 175.800 -0.192 0.000 1.120 126 F CA -1.142 56.637 58.000 -0.368 0.000 1.144 126 F CB 0.429 39.029 39.000 -0.667 0.000 1.133 126 F HN 0.519 nan 8.300 nan 0.000 0.495 127 Y N 5.421 125.692 120.300 -0.048 0.000 2.353 127 Y HA 0.559 5.106 4.550 -0.004 0.000 0.340 127 Y C -0.585 175.268 175.900 -0.079 0.000 0.972 127 Y CA -1.754 56.261 58.100 -0.141 0.000 1.157 127 Y CB 0.460 38.803 38.460 -0.195 0.000 1.157 127 Y HN 0.442 nan 8.280 nan 0.000 0.495 128 I N 6.544 126.703 120.570 -0.685 0.000 2.291 128 I HA 0.135 4.303 4.170 -0.002 0.000 0.290 128 I C -0.455 175.123 176.117 -0.899 0.000 1.050 128 I CA -0.372 60.583 61.300 -0.574 0.000 1.245 128 I CB 0.553 38.419 38.000 -0.223 0.000 1.405 128 I HN 0.593 nan 8.210 nan 0.000 0.478 129 D N 6.695 126.606 120.400 -0.815 0.000 2.225 129 D HA 0.521 5.160 4.640 -0.002 0.000 0.248 129 D C -0.688 175.486 176.300 -0.210 0.000 1.096 129 D CA -0.128 53.554 54.000 -0.530 0.000 0.863 129 D CB 1.313 41.971 40.800 -0.237 0.000 1.156 129 D HN 0.322 nan 8.370 nan 0.000 0.450 130 V N 1.341 121.191 119.914 -0.106 0.000 3.120 130 V HA 0.495 4.614 4.120 -0.002 0.000 0.303 130 V C -0.852 175.237 176.094 -0.007 0.000 1.238 130 V CA -1.067 61.203 62.300 -0.051 0.000 1.008 130 V CB 1.795 33.589 31.823 -0.049 0.000 1.064 130 V HN 0.665 nan 8.190 nan 0.000 0.434 131 D N 2.062 122.461 120.400 -0.002 0.000 2.357 131 D HA 0.184 4.823 4.640 -0.002 0.000 0.242 131 D C 1.111 177.421 176.300 0.017 0.000 1.153 131 D CA -0.069 53.936 54.000 0.009 0.000 0.918 131 D CB 2.164 42.968 40.800 0.006 0.000 1.181 131 D HN 0.391 nan 8.370 nan 0.000 0.435 132 V N 1.132 121.060 119.914 0.022 0.000 2.343 132 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 132 V C 2.532 178.647 176.094 0.036 0.000 1.051 132 V CA 2.128 64.448 62.300 0.033 0.000 1.036 132 V CB -0.934 30.908 31.823 0.031 0.000 0.654 132 V HN 0.652 nan 8.190 nan 0.000 0.451 133 E N 0.670 120.887 120.200 0.027 0.000 2.058 133 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 133 E C 2.266 178.880 176.600 0.024 0.000 0.997 133 E CA 2.192 58.608 56.400 0.026 0.000 0.801 133 E CB -0.659 29.053 29.700 0.020 0.000 0.746 133 E HN 0.591 nan 8.360 nan 0.000 0.450 134 T N 0.193 114.757 114.554 0.017 0.000 2.746 134 T HA -0.132 4.216 4.350 -0.002 0.000 0.267 134 T C 1.779 176.490 174.700 0.018 0.000 1.039 134 T CA 1.583 63.690 62.100 0.013 0.000 1.142 134 T CB -0.505 68.365 68.868 0.003 0.000 0.866 134 T HN 0.345 nan 8.240 nan 0.000 0.444 135 A N 1.311 124.146 122.820 0.025 0.000 1.877 135 A HA 0.016 4.335 4.320 -0.002 0.000 0.216 135 A C 2.298 179.911 177.584 0.047 0.000 1.186 135 A CA 1.207 53.265 52.037 0.035 0.000 0.620 135 A CB -0.838 18.191 19.000 0.050 0.000 0.822 135 A HN 0.477 nan 8.150 nan 0.000 0.443 136 L N -0.914 120.342 121.223 0.054 0.000 2.141 136 L HA -0.164 4.174 4.340 -0.002 0.000 0.209 136 L C 2.503 179.400 176.870 0.045 0.000 1.094 136 L CA 1.424 56.301 54.840 0.060 0.000 0.763 136 L CB -0.453 41.647 42.059 0.067 0.000 0.908 136 L HN 0.394 nan 8.230 nan 0.000 0.437 137 K N 0.495 120.915 120.400 0.034 0.000 2.097 137 K HA -0.161 4.158 4.320 -0.002 0.000 0.205 137 K C 2.196 178.809 176.600 0.023 0.000 1.050 137 K CA 1.465 57.767 56.287 0.026 0.000 0.938 137 K CB -0.054 32.457 32.500 0.019 0.000 0.718 137 K HN 0.421 nan 8.250 nan 0.000 0.442 138 R N 0.984 121.497 120.500 0.021 0.000 2.140 138 R HA 0.057 4.396 4.340 -0.002 0.000 0.213 138 R C 1.233 177.546 176.300 0.021 0.000 1.059 138 R CA 0.156 56.266 56.100 0.016 0.000 1.000 138 R CB -0.133 30.172 30.300 0.008 0.000 0.910 138 R HN -0.187 nan 8.270 nan 0.000 0.455 144 R N -0.920 119.548 120.500 -0.054 0.000 2.285 144 R HA 0.132 4.470 4.340 -0.002 0.000 0.213 144 R C -0.010 176.098 176.300 -0.321 0.000 1.068 144 R CA 1.043 57.005 56.100 -0.231 0.000 1.004 144 R CB -0.636 29.435 30.300 -0.381 0.000 0.873 144 R HN 0.424 nan 8.270 nan 0.000 0.467 145 F N 1.641 121.634 119.950 0.071 0.000 2.776 145 F HA 0.192 4.718 4.527 -0.001 0.000 0.300 145 F C 0.934 176.934 175.800 0.333 0.000 1.116 145 F CA 0.204 58.304 58.000 0.166 0.000 1.375 145 F CB 0.268 39.476 39.000 0.346 0.000 1.109 145 F HN 0.020 nan 8.300 nan 0.000 0.585 146 E N 0.850 121.261 120.200 0.352 0.000 2.296 146 E HA 0.028 4.377 4.350 -0.002 0.000 0.196 146 E C -0.028 176.714 176.600 0.236 0.000 1.143 146 E CA -0.082 56.504 56.400 0.310 0.000 1.145 146 E CB -0.073 29.761 29.700 0.224 0.000 1.215 146 E HN 0.305 nan 8.360 nan 0.000 0.447 147 K N 0.581 121.132 120.400 0.252 0.000 2.298 147 K HA 0.209 4.528 4.320 -0.002 0.000 0.280 147 K C 0.833 177.563 176.600 0.217 0.000 1.032 147 K CA -0.273 56.125 56.287 0.185 0.000 0.958 147 K CB 1.251 33.830 32.500 0.131 0.000 0.978 147 K HN 0.044 nan 8.250 nan 0.000 0.472 148 R N 2.094 122.676 120.500 0.137 0.000 2.097 148 R HA -0.221 4.118 4.340 -0.002 0.000 0.236 148 R C 1.788 178.145 176.300 0.095 0.000 1.135 148 R CA 1.949 58.111 56.100 0.103 0.000 0.934 148 R CB -0.114 30.228 30.300 0.071 0.000 0.846 148 R HN 0.673 nan 8.270 nan 0.000 0.431 149 E N -0.222 120.041 120.200 0.104 0.000 2.077 149 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 149 E C 1.763 178.427 176.600 0.106 0.000 0.989 149 E CA 1.223 57.675 56.400 0.088 0.000 0.800 149 E CB -0.223 29.530 29.700 0.089 0.000 0.746 149 E HN 0.218 nan 8.360 nan 0.000 0.452 150 F N 1.344 121.308 119.950 0.023 0.000 2.069 150 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 150 F C 1.943 177.731 175.800 -0.020 0.000 1.113 150 F CA 1.126 59.139 58.000 0.021 0.000 1.214 150 F CB -0.258 38.779 39.000 0.062 0.000 0.978 150 F HN -0.021 nan 8.300 nan 0.000 0.474 151 L N 0.645 121.813 121.223 -0.092 0.000 2.191 151 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 151 L C 2.288 179.038 176.870 -0.199 0.000 1.103 151 L CA 1.744 56.455 54.840 -0.215 0.000 0.769 151 L CB -1.268 40.808 42.059 0.028 0.000 0.908 151 L HN 0.265 nan 8.230 nan 0.000 0.438 152 E N -0.253 119.879 120.200 -0.113 0.000 2.072 152 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 152 E C 2.338 178.851 176.600 -0.144 0.000 0.985 152 E CA 1.249 57.597 56.400 -0.087 0.000 0.801 152 E CB -0.018 29.661 29.700 -0.035 0.000 0.750 152 E HN 0.323 nan 8.360 nan 0.000 0.452 153 R N -0.264 120.128 120.500 -0.179 0.000 2.096 153 R HA -0.059 4.279 4.340 -0.002 0.000 0.235 153 R C 2.358 178.468 176.300 -0.317 0.000 1.127 153 R CA 1.280 57.272 56.100 -0.181 0.000 0.968 153 R CB -0.324 29.901 30.300 -0.125 0.000 0.861 153 R HN 0.138 nan 8.270 nan 0.000 0.440 154 V N 1.013 120.622 119.914 -0.508 0.000 2.307 154 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 154 V C 2.528 178.354 176.094 -0.447 0.000 1.045 154 V CA 1.795 63.691 62.300 -0.674 0.000 1.024 154 V CB -0.588 30.610 31.823 -1.043 0.000 0.651 154 V HN 0.320 nan 8.190 nan 0.000 0.449 155 R N 0.212 120.581 120.500 -0.220 0.000 2.091 155 R HA -0.213 4.125 4.340 -0.002 0.000 0.238 155 R C 2.240 178.472 176.300 -0.115 0.000 1.136 155 R CA 2.122 58.220 56.100 -0.004 0.000 0.959 155 R CB -0.224 30.091 30.300 0.026 0.000 0.856 155 R HN 0.631 nan 8.270 nan 0.000 0.437 156 E N -0.955 119.121 120.200 -0.207 0.000 2.106 156 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 156 E C 1.896 178.192 176.600 -0.506 0.000 0.984 156 E CA 0.959 57.210 56.400 -0.248 0.000 0.806 156 E CB -0.144 29.453 29.700 -0.173 0.000 0.750 156 E HN 0.601 nan 8.360 nan 0.000 0.458 157 G N 0.392 108.706 108.800 -0.810 0.000 2.422 157 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.218 157 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.218 157 G C 1.108 175.386 174.900 -1.037 0.000 1.146 157 G CA 0.574 44.625 45.100 -1.749 0.000 0.769 157 G HN 0.192 nan 8.290 nan 0.000 0.547 158 Y N 0.592 120.467 120.300 -0.708 0.000 2.242 158 Y HA 0.071 4.621 4.550 -0.001 0.000 0.291 158 Y C 2.778 178.247 175.900 -0.719 0.000 1.137 158 Y CA 0.596 58.247 58.100 -0.748 0.000 1.181 158 Y CB -0.301 37.513 38.460 -1.078 0.000 0.989 158 Y HN 0.073 nan 8.280 nan 0.000 0.527 159 L N -1.514 119.490 121.223 -0.365 0.000 2.083 159 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 159 L C 2.228 178.973 176.870 -0.209 0.000 1.083 159 L CA 0.741 55.447 54.840 -0.223 0.000 0.752 159 L CB -0.716 41.274 42.059 -0.115 0.000 0.899 159 L HN 0.066 nan 8.230 nan 0.000 0.433 160 V N 0.137 119.881 119.914 -0.283 0.000 2.358 160 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 160 V C 2.390 178.387 176.094 -0.161 0.000 1.047 160 V CA 1.525 63.706 62.300 -0.199 0.000 1.035 160 V CB -0.307 31.399 31.823 -0.195 0.000 0.658 160 V HN 0.348 nan 8.190 nan 0.000 0.452 161 L N 0.106 121.219 121.223 -0.184 0.000 2.083 161 L HA -0.161 4.177 4.340 -0.002 0.000 0.209 161 L C 2.684 179.504 176.870 -0.083 0.000 1.083 161 L CA 1.495 56.284 54.840 -0.085 0.000 0.752 161 L CB -0.769 41.288 42.059 -0.005 0.000 0.899 161 L HN 0.373 nan 8.230 nan 0.000 0.433 162 A N -0.411 122.341 122.820 -0.113 0.000 1.972 162 A HA -0.156 4.162 4.320 -0.002 0.000 0.219 162 A C 2.381 179.926 177.584 -0.066 0.000 1.169 162 A CA 1.130 53.131 52.037 -0.060 0.000 0.635 162 A CB -0.334 18.641 19.000 -0.041 0.000 0.810 162 A HN 0.247 nan 8.150 nan 0.000 0.446 163 R N -0.260 120.182 120.500 -0.097 0.000 2.115 163 R HA -0.044 4.295 4.340 -0.002 0.000 0.226 163 R C 1.697 177.910 176.300 -0.145 0.000 1.100 163 R CA 1.365 57.408 56.100 -0.094 0.000 0.980 163 R CB -0.338 29.913 30.300 -0.082 0.000 0.875 163 R HN 0.716 nan 8.270 nan 0.000 0.445 164 E N -0.468 119.579 120.200 -0.255 0.000 2.216 164 E HA -0.072 4.276 4.350 -0.002 0.000 0.192 164 E C -0.044 176.186 176.600 -0.617 0.000 0.988 164 E CA 0.712 56.830 56.400 -0.470 0.000 0.834 164 E CB 0.188 29.496 29.700 -0.653 0.000 0.772 164 E HN 0.398 nan 8.360 nan 0.000 0.479 165 H N -0.467 118.589 119.070 -0.023 0.000 2.379 165 H HA 0.131 4.685 4.556 -0.003 0.000 0.229 165 H C -1.991 173.314 175.328 -0.039 0.000 1.423 165 H CA -1.704 54.328 56.048 -0.028 0.000 1.375 165 H CB 0.646 30.391 29.762 -0.029 0.000 1.592 165 H HN 0.133 nan 8.280 nan 0.000 0.507 166 P HA -0.085 nan 4.420 nan 0.000 0.226 166 P C 0.966 178.263 177.300 -0.005 0.000 1.153 166 P CA 0.842 63.943 63.100 0.001 0.000 0.777 166 P CB 0.711 32.403 31.700 -0.013 0.000 0.794 167 E N 0.107 120.311 120.200 0.007 0.000 2.072 167 E HA -0.135 4.214 4.350 -0.002 0.000 0.190 167 E C 2.399 178.971 176.600 -0.046 0.000 0.982 167 E CA 0.770 57.161 56.400 -0.014 0.000 0.803 167 E CB -0.171 29.530 29.700 0.001 0.000 0.755 167 E HN 0.214 nan 8.360 nan 0.000 0.453 168 R N 0.736 121.213 120.500 -0.039 0.000 2.075 168 R HA 0.080 4.419 4.340 -0.002 0.000 0.220 168 R C 0.736 176.947 176.300 -0.148 0.000 1.118 168 R CA 0.251 56.291 56.100 -0.100 0.000 0.986 168 R CB 0.206 30.449 30.300 -0.095 0.000 0.884 168 R HN -0.019 nan 8.270 nan 0.000 0.439 169 I N 2.564 123.088 120.570 -0.076 0.000 2.416 169 I HA 0.140 4.308 4.170 -0.002 0.000 0.288 169 I C -0.631 175.431 176.117 -0.092 0.000 1.051 169 I CA -0.554 60.694 61.300 -0.088 0.000 1.375 169 I CB 1.822 39.822 38.000 -0.001 0.000 1.407 169 I HN -0.085 nan 8.210 nan 0.000 0.516 170 V N 7.565 127.389 119.914 -0.150 0.000 2.384 170 V HA 0.241 4.359 4.120 -0.002 0.000 0.287 170 V C 0.098 176.224 176.094 0.052 0.000 1.020 170 V CA -0.683 61.573 62.300 -0.074 0.000 0.850 170 V CB 1.869 33.597 31.823 -0.158 0.000 0.987 170 V HN 0.395 nan 8.190 nan 0.000 0.436 171 V N 7.105 127.063 119.914 0.074 0.000 2.432 171 V HA 0.385 4.504 4.120 -0.002 0.000 0.271 171 V C 0.082 176.191 176.094 0.026 0.000 1.046 171 V CA -0.247 62.104 62.300 0.086 0.000 0.945 171 V CB 1.062 32.955 31.823 0.117 0.000 0.992 171 V HN 0.594 nan 8.190 nan 0.000 0.471 172 L N 3.497 124.694 121.223 -0.044 0.000 2.331 172 L HA 0.530 4.869 4.340 -0.002 0.000 0.275 172 L C -0.012 176.791 176.870 -0.111 0.000 1.022 172 L CA -0.728 54.077 54.840 -0.057 0.000 0.812 172 L CB 1.646 43.669 42.059 -0.060 0.000 1.257 172 L HN 0.518 nan 8.230 nan 0.000 0.435 173 D N 1.523 121.878 120.400 -0.076 0.000 2.374 173 D HA 0.120 4.759 4.640 -0.002 0.000 0.240 173 D C 1.151 177.401 176.300 -0.084 0.000 1.229 173 D CA -0.179 53.776 54.000 -0.075 0.000 0.895 173 D CB 1.640 42.412 40.800 -0.047 0.000 1.046 173 D HN 0.648 nan 8.370 nan 0.000 0.498 174 G N 3.640 112.375 108.800 -0.109 0.000 2.535 174 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.218 174 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.218 174 G C 1.352 176.215 174.900 -0.061 0.000 1.122 174 G CA 0.259 45.302 45.100 -0.095 0.000 0.769 174 G HN 0.470 nan 8.290 nan 0.000 0.549 175 K N -0.258 120.112 120.400 -0.051 0.000 2.366 175 K HA 0.079 4.398 4.320 -0.002 0.000 0.198 175 K C 1.367 177.948 176.600 -0.033 0.000 1.044 175 K CA -0.130 56.136 56.287 -0.035 0.000 0.973 175 K CB 0.103 32.586 32.500 -0.028 0.000 0.767 175 K HN 0.220 nan 8.250 nan 0.000 0.475 176 R N 1.063 121.540 120.500 -0.038 0.000 2.801 176 R HA 0.023 4.362 4.340 -0.002 0.000 0.273 176 R C 0.571 176.852 176.300 -0.033 0.000 1.080 176 R CA -0.047 56.033 56.100 -0.034 0.000 1.197 176 R CB 0.569 30.846 30.300 -0.038 0.000 1.109 176 R HN 0.089 nan 8.270 nan 0.000 0.535 177 S N 0.151 115.834 115.700 -0.028 0.000 2.608 177 S HA 0.073 4.542 4.470 -0.002 0.000 0.261 177 S C 1.539 176.121 174.600 -0.030 0.000 1.314 177 S CA -0.628 57.556 58.200 -0.026 0.000 0.992 177 S CB 0.454 63.641 63.200 -0.021 0.000 0.935 177 S HN 0.543 nan 8.310 nan 0.000 0.564 178 I N 1.276 121.827 120.570 -0.032 0.000 2.163 178 I HA -0.221 3.948 4.170 -0.002 0.000 0.243 178 I C 2.847 178.950 176.117 -0.024 0.000 1.085 178 I CA 2.194 63.470 61.300 -0.040 0.000 1.347 178 I CB -0.543 37.426 38.000 -0.052 0.000 1.044 178 I HN 0.968 nan 8.210 nan 0.000 0.408 179 E N 1.304 121.495 120.200 -0.015 0.000 2.208 179 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 179 E C 1.780 178.394 176.600 0.024 0.000 0.988 179 E CA 1.031 57.441 56.400 0.016 0.000 0.828 179 E CB -0.153 29.552 29.700 0.007 0.000 0.763 179 E HN 0.536 nan 8.360 nan 0.000 0.478 180 E N 0.853 121.049 120.200 -0.006 0.000 2.031 180 E HA -0.153 4.195 4.350 -0.002 0.000 0.193 180 E C 2.219 178.796 176.600 -0.038 0.000 0.994 180 E CA 1.488 57.874 56.400 -0.022 0.000 0.800 180 E CB -0.140 29.544 29.700 -0.027 0.000 0.752 180 E HN 0.368 nan 8.360 nan 0.000 0.447 181 I N 0.657 121.204 120.570 -0.039 0.000 2.264 181 I HA -0.293 3.876 4.170 -0.002 0.000 0.248 181 I C 2.536 178.606 176.117 -0.079 0.000 1.111 181 I CA 1.289 62.550 61.300 -0.065 0.000 1.382 181 I CB -0.310 37.653 38.000 -0.061 0.000 1.060 181 I HN 0.175 nan 8.210 nan 0.000 0.418 182 H N 1.156 120.142 119.070 -0.139 0.000 2.387 182 H HA -0.154 4.403 4.556 0.002 0.000 0.299 182 H C 2.345 177.562 175.328 -0.185 0.000 1.090 182 H CA 1.610 57.558 56.048 -0.168 0.000 1.332 182 H CB -0.059 29.623 29.762 -0.132 0.000 1.386 182 H HN 0.089 nan 8.280 nan 0.000 0.516 183 R N 0.404 120.783 120.500 -0.202 0.000 2.073 183 R HA -0.128 4.211 4.340 -0.002 0.000 0.234 183 R C 1.273 177.429 176.300 -0.240 0.000 1.134 183 R CA 1.902 57.861 56.100 -0.236 0.000 0.952 183 R CB -0.233 30.000 30.300 -0.111 0.000 0.850 183 R HN 0.426 nan 8.270 nan 0.000 0.433 184 D N 0.231 120.524 120.400 -0.178 0.000 2.123 184 D HA -0.136 4.503 4.640 -0.002 0.000 0.196 184 D C 2.043 178.214 176.300 -0.215 0.000 0.992 184 D CA 1.156 55.068 54.000 -0.147 0.000 0.833 184 D CB -0.324 40.413 40.800 -0.106 0.000 0.954 184 D HN 0.096 nan 8.370 nan 0.000 0.455 185 V N 0.947 120.638 119.914 -0.372 0.000 2.233 185 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 185 V C 2.744 178.615 176.094 -0.371 0.000 1.050 185 V CA 1.281 63.227 62.300 -0.590 0.000 1.010 185 V CB -0.636 30.833 31.823 -0.590 0.000 0.637 185 V HN 0.056 nan 8.190 nan 0.000 0.444 186 V N -0.111 119.491 119.914 -0.521 0.000 2.392 186 V HA -0.308 3.811 4.120 -0.002 0.000 0.249 186 V C 2.544 178.479 176.094 -0.265 0.000 1.059 186 V CA 2.446 64.413 62.300 -0.556 0.000 1.051 186 V CB -0.873 30.401 31.823 -0.915 0.000 0.658 186 V HN 0.486 nan 8.190 nan 0.000 0.455 187 R N 0.243 120.622 120.500 -0.202 0.000 2.083 187 R HA -0.251 4.088 4.340 -0.002 0.000 0.237 187 R C 2.359 178.648 176.300 -0.019 0.000 1.137 187 R CA 2.153 58.200 56.100 -0.089 0.000 0.951 187 R CB -0.251 30.004 30.300 -0.076 0.000 0.851 187 R HN 0.537 nan 8.270 nan 0.000 0.434 188 E N -0.351 119.870 120.200 0.035 0.000 2.204 188 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 188 E C 1.693 178.360 176.600 0.112 0.000 0.989 188 E CA 1.048 57.515 56.400 0.112 0.000 0.824 188 E CB 0.055 29.916 29.700 0.268 0.000 0.756 188 E HN 0.208 nan 8.360 nan 0.000 0.477 189 V N 1.017 121.008 119.914 0.127 0.000 2.358 189 V HA -0.139 3.980 4.120 -0.002 0.000 0.246 189 V C 0.965 177.104 176.094 0.074 0.000 1.047 189 V CA 1.363 63.732 62.300 0.114 0.000 1.035 189 V CB -0.438 31.456 31.823 0.120 0.000 0.658 189 V HN 0.168 nan 8.190 nan 0.000 0.452 190 K N 1.332 121.763 120.400 0.053 0.000 2.250 190 K HA 0.223 4.542 4.320 -0.002 0.000 0.277 190 K C 0.285 176.906 176.600 0.035 0.000 1.091 190 K CA 0.336 56.654 56.287 0.053 0.000 1.046 190 K CB 0.017 32.542 32.500 0.042 0.000 0.982 190 K HN 0.169 nan 8.250 nan 0.000 0.429 191 R N 1.456 121.977 120.500 0.035 0.000 2.636 191 R HA 0.036 4.375 4.340 -0.002 0.000 0.043 191 R C -1.044 175.269 176.300 0.021 0.000 0.507 191 R CA -0.110 56.002 56.100 0.021 0.000 0.756 191 R CB -0.225 30.081 30.300 0.011 0.000 0.809 191 R HN 0.705 nan 8.270 nan 0.000 0.609 192 R N 0.000 120.519 120.500 0.032 0.000 2.786 192 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 192 R CA 0.000 56.120 56.100 0.033 0.000 0.921 192 R CB 0.000 30.317 30.300 0.029 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535