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 1vq5_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIDSSPAGN A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.660 176.600 0.099 0.000 0.988 1 K CA 0.000 56.342 56.287 0.092 0.000 0.838 1 K CB 0.000 32.585 32.500 0.142 0.000 1.064 2 P HA 0.127 nan 4.420 nan 0.000 0.268 2 P C 0.080 177.439 177.300 0.099 0.000 1.205 2 P CA -0.189 62.946 63.100 0.060 0.000 0.771 2 P CB 0.670 32.383 31.700 0.022 0.000 0.858 3 A N 1.835 124.711 122.820 0.093 0.000 2.121 3 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 3 A C 2.041 179.672 177.584 0.077 0.000 1.154 3 A CA 1.380 53.493 52.037 0.127 0.000 0.679 3 A CB -1.214 17.839 19.000 0.088 0.000 0.795 3 A HN 0.621 nan 8.150 nan 0.000 0.458 4 S N -0.303 115.410 115.700 0.022 0.000 2.440 4 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 4 S C 1.778 176.326 174.600 -0.088 0.000 1.010 4 S CA 1.628 59.816 58.200 -0.021 0.000 0.972 4 S CB -0.615 62.569 63.200 -0.027 0.000 0.774 4 S HN 0.558 nan 8.310 nan 0.000 0.501 5 M N -0.584 118.922 119.600 -0.157 0.000 2.419 5 M HA 0.126 4.606 4.480 -0.000 0.000 0.264 5 M C 0.803 176.681 176.300 -0.703 0.000 1.082 5 M CA 1.188 56.211 55.300 -0.463 0.000 1.119 5 M CB -0.095 32.117 32.600 -0.647 0.000 1.398 5 M HN 0.431 nan 8.290 nan 0.000 0.453 6 Y N -1.649 118.651 120.300 0.001 0.000 2.476 6 Y HA 0.190 4.740 4.550 -0.000 0.000 0.261 6 Y C 1.982 177.887 175.900 0.008 0.000 1.077 6 Y CA -0.539 57.563 58.100 0.004 0.000 1.240 6 Y CB -0.016 38.453 38.460 0.014 0.000 1.317 6 Y HN 0.101 nan 8.280 nan 0.000 0.540 7 R N 0.625 121.200 120.500 0.124 0.000 2.249 7 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 7 R C -0.707 175.625 176.300 0.053 0.000 1.121 7 R CA 1.152 57.301 56.100 0.081 0.000 0.997 7 R CB -0.485 29.846 30.300 0.052 0.000 0.867 7 R HN 0.120 nan 8.270 nan 0.000 0.465 8 D N 1.496 121.918 120.400 0.037 0.000 2.304 8 D HA 0.195 4.835 4.640 -0.000 0.000 0.247 8 D C 0.031 176.352 176.300 0.035 0.000 1.089 8 D CA -0.203 53.811 54.000 0.023 0.000 0.910 8 D CB 1.548 42.349 40.800 0.001 0.000 1.199 8 D HN 0.134 nan 8.370 nan 0.000 0.426 9 I N 2.234 122.821 120.570 0.029 0.000 2.417 9 I HA 0.040 4.210 4.170 -0.000 0.000 0.283 9 I C 0.562 176.694 176.117 0.025 0.000 1.121 9 I CA -0.156 61.164 61.300 0.035 0.000 1.211 9 I CB 0.200 38.221 38.000 0.034 0.000 1.492 9 I HN 0.299 nan 8.210 nan 0.000 0.522 10 D N 2.526 122.937 120.400 0.020 0.000 2.498 10 D HA 0.068 4.708 4.640 -0.000 0.000 0.223 10 D C 0.493 176.800 176.300 0.011 0.000 1.125 10 D CA -0.128 53.878 54.000 0.011 0.000 0.835 10 D CB 0.554 41.354 40.800 -0.000 0.000 1.086 10 D HN 0.219 nan 8.370 nan 0.000 0.510 11 K N 1.343 121.753 120.400 0.016 0.000 2.098 11 K HA 0.446 4.766 4.320 -0.000 0.000 0.257 11 K C -2.405 174.215 176.600 0.034 0.000 0.999 11 K CA -1.533 54.760 56.287 0.011 0.000 0.924 11 K CB 0.779 33.276 32.500 -0.005 0.000 1.028 11 K HN -0.082 nan 8.250 nan 0.000 0.466 12 P HA -0.062 nan 4.420 nan 0.000 0.269 12 P C -1.082 176.281 177.300 0.106 0.000 1.217 12 P CA -0.082 63.056 63.100 0.064 0.000 0.783 12 P CB 0.409 32.149 31.700 0.067 0.000 0.898 13 A N 2.039 124.926 122.820 0.112 0.000 2.488 13 A HA 0.172 4.492 4.320 -0.000 0.000 0.249 13 A C -0.872 176.850 177.584 0.229 0.000 1.083 13 A CA 0.340 52.460 52.037 0.138 0.000 0.768 13 A CB -0.765 18.291 19.000 0.094 0.000 1.017 13 A HN 0.547 nan 8.150 nan 0.000 0.496 14 Y N 2.996 123.338 120.300 0.070 0.000 2.594 14 Y HA 0.413 4.963 4.550 -0.000 0.000 0.338 14 Y C 0.921 176.872 175.900 0.085 0.000 1.019 14 Y CA -0.114 58.038 58.100 0.088 0.000 1.306 14 Y CB 1.339 39.854 38.460 0.091 0.000 1.094 14 Y HN 0.737 nan 8.280 nan 0.000 0.534 15 T N -0.382 114.150 114.554 -0.037 0.000 3.130 15 T HA 0.254 4.604 4.350 -0.000 0.000 0.288 15 T C 0.244 174.890 174.700 -0.089 0.000 0.936 15 T CA -0.378 61.683 62.100 -0.064 0.000 0.897 15 T CB 0.041 68.920 68.868 0.018 0.000 1.178 15 T HN 0.264 nan 8.240 nan 0.000 0.543 16 R N 3.049 123.507 120.500 -0.069 0.000 2.605 16 R HA 0.286 4.626 4.340 -0.000 0.000 0.271 16 R C 1.141 177.383 176.300 -0.097 0.000 1.418 16 R CA -0.301 55.794 56.100 -0.010 0.000 1.102 16 R CB -0.295 30.145 30.300 0.234 0.000 1.131 16 R HN 0.377 nan 8.270 nan 0.000 0.554 17 R N 1.804 122.228 120.500 -0.126 0.000 2.185 17 R HA -0.185 4.155 4.340 -0.000 0.000 0.247 17 R C 1.347 177.533 176.300 -0.190 0.000 1.159 17 R CA 1.274 57.292 56.100 -0.135 0.000 0.988 17 R CB 0.063 30.302 30.300 -0.102 0.000 0.871 17 R HN 0.601 nan 8.270 nan 0.000 0.458 18 E N -0.082 119.921 120.200 -0.327 0.000 2.338 18 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 18 E C 0.728 176.958 176.600 -0.616 0.000 1.007 18 E CA 1.169 57.257 56.400 -0.519 0.000 0.849 18 E CB -0.224 29.037 29.700 -0.731 0.000 0.774 18 E HN 0.555 nan 8.360 nan 0.000 0.506 19 Y N 0.202 120.475 120.300 -0.044 0.000 2.500 19 Y HA 0.410 4.960 4.550 -0.000 0.000 0.246 19 Y C 0.826 176.713 175.900 -0.021 0.000 1.146 19 Y CA -0.489 57.596 58.100 -0.024 0.000 1.230 19 Y CB 0.918 39.372 38.460 -0.010 0.000 1.214 19 Y HN -0.150 nan 8.280 nan 0.000 0.526 20 I N 1.277 121.859 120.570 0.019 0.000 2.418 20 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 20 I C -0.256 175.858 176.117 -0.006 0.000 1.008 20 I CA -0.750 60.550 61.300 0.000 0.000 1.104 20 I CB 1.957 39.856 38.000 -0.169 0.000 1.264 20 I HN -0.028 nan 8.210 nan 0.000 0.438 21 T N 1.274 115.850 114.554 0.036 0.000 2.885 21 T HA 0.684 5.034 4.350 -0.000 0.000 0.285 21 T C 0.476 175.195 174.700 0.032 0.000 1.019 21 T CA -0.138 61.974 62.100 0.021 0.000 1.010 21 T CB 1.831 70.714 68.868 0.026 0.000 1.022 21 T HN 1.107 nan 8.240 nan 0.000 0.466 22 G N 2.307 111.117 108.800 0.016 0.000 2.291 22 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.271 22 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.271 22 G C -0.150 174.757 174.900 0.012 0.000 1.099 22 G CA -0.140 44.971 45.100 0.019 0.000 0.919 22 G HN 0.996 nan 8.290 nan 0.000 0.496 23 I N 0.932 121.498 120.570 -0.006 0.000 2.371 23 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 23 I C -1.338 174.760 176.117 -0.031 0.000 1.028 23 I CA -2.091 59.195 61.300 -0.024 0.000 1.345 23 I CB 0.942 38.916 38.000 -0.043 0.000 1.407 23 I HN -0.036 nan 8.210 nan 0.000 0.501 24 P HA 0.082 nan 4.420 nan 0.000 0.266 24 P C 0.219 177.492 177.300 -0.045 0.000 1.195 24 P CA -0.184 62.898 63.100 -0.030 0.000 0.768 24 P CB 0.469 32.151 31.700 -0.030 0.000 0.838 25 G N 1.186 109.992 108.800 0.009 0.000 2.544 25 G HA2 0.258 4.218 3.960 -0.000 0.000 0.242 25 G HA3 0.258 4.218 3.960 -0.000 0.000 0.242 25 G C -0.104 174.839 174.900 0.071 0.000 1.247 25 G CA -0.317 44.799 45.100 0.027 0.000 0.840 25 G HN 0.512 nan 8.290 nan 0.000 0.578 26 S N -0.058 115.693 115.700 0.085 0.000 2.505 26 S HA 0.128 4.598 4.470 -0.000 0.000 0.276 26 S C 1.325 176.072 174.600 0.245 0.000 1.274 26 S CA -0.468 57.861 58.200 0.214 0.000 1.053 26 S CB 0.555 63.835 63.200 0.134 0.000 0.919 26 S HN 0.541 nan 8.310 nan 0.000 0.490 27 K N 3.899 124.491 120.400 0.320 0.000 2.525 27 K HA 0.164 4.484 4.320 -0.000 0.000 0.192 27 K C 0.032 176.639 176.600 0.012 0.000 1.029 27 K CA 0.368 56.682 56.287 0.045 0.000 1.029 27 K CB -0.140 32.258 32.500 -0.169 0.000 0.814 27 K HN 0.654 nan 8.250 nan 0.000 0.503 28 I N 1.609 122.205 120.570 0.043 0.000 2.494 28 I HA -0.062 4.108 4.170 -0.000 0.000 0.289 28 I C 1.476 177.597 176.117 0.007 0.000 1.106 28 I CA -0.424 60.861 61.300 -0.025 0.000 1.369 28 I CB 1.055 39.001 38.000 -0.090 0.000 1.410 28 I HN 0.123 nan 8.210 nan 0.000 0.523 29 A N 6.565 129.380 122.820 -0.010 0.000 1.845 29 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 29 A C 0.799 178.411 177.584 0.047 0.000 1.195 29 A CA 1.381 53.430 52.037 0.020 0.000 0.616 29 A CB -0.110 18.895 19.000 0.010 0.000 0.832 29 A HN 0.812 nan 8.150 nan 0.000 0.443 30 Q N -4.088 115.723 119.800 0.019 0.000 2.511 30 Q HA 0.614 4.954 4.340 -0.000 0.000 0.289 30 Q C -0.601 175.397 176.000 -0.004 0.000 1.021 30 Q CA -0.583 55.266 55.803 0.077 0.000 0.785 30 Q CB 1.336 30.119 28.738 0.075 0.000 1.472 30 Q HN 0.418 nan 8.270 nan 0.000 0.411 31 H N -0.675 118.408 119.070 0.022 0.000 2.681 31 H HA 0.294 4.850 4.556 -0.000 0.000 0.268 31 H C -0.558 174.813 175.328 0.072 0.000 0.967 31 H CA 0.231 56.270 56.048 -0.014 0.000 1.233 31 H CB 0.966 30.663 29.762 -0.107 0.000 1.445 31 H HN 0.172 nan 8.280 nan 0.000 0.494 32 K N 1.244 121.764 120.400 0.200 0.000 2.339 32 K HA 0.455 4.775 4.320 -0.000 0.000 0.264 32 K C -0.927 175.746 176.600 0.120 0.000 0.986 32 K CA -0.239 56.146 56.287 0.164 0.000 0.866 32 K CB 2.147 34.738 32.500 0.150 0.000 1.103 32 K HN 0.019 nan 8.250 nan 0.000 0.441 33 M N 0.522 120.197 119.600 0.126 0.000 2.821 33 M HA 0.513 4.993 4.480 -0.000 0.000 0.304 33 M C 0.744 177.059 176.300 0.025 0.000 1.233 33 M CA -0.282 55.075 55.300 0.095 0.000 0.851 33 M CB 1.966 34.652 32.600 0.144 0.000 1.723 33 M HN 0.847 nan 8.290 nan 0.000 0.493 34 G N 0.964 109.702 108.800 -0.104 0.000 2.527 34 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.262 34 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.262 34 G C -0.560 174.160 174.900 -0.299 0.000 1.153 34 G CA -0.513 44.270 45.100 -0.527 0.000 0.954 34 G HN 0.673 nan 8.290 nan 0.000 0.552 35 R N 1.558 121.904 120.500 -0.258 0.000 2.471 35 R HA 0.312 4.652 4.340 -0.000 0.000 0.292 35 R C 1.148 177.432 176.300 -0.025 0.000 1.192 35 R CA 0.183 56.222 56.100 -0.102 0.000 1.257 35 R CB 0.564 30.831 30.300 -0.055 0.000 1.130 35 R HN 0.666 nan 8.270 nan 0.000 0.558 36 K N 0.674 121.066 120.400 -0.013 0.000 2.611 36 K HA -0.069 4.251 4.320 -0.000 0.000 0.193 36 K C 0.747 177.359 176.600 0.020 0.000 1.026 36 K CA 0.743 57.041 56.287 0.019 0.000 1.063 36 K CB 0.336 32.855 32.500 0.032 0.000 0.839 36 K HN 0.435 nan 8.250 nan 0.000 0.505 37 Q N 0.675 120.483 119.800 0.013 0.000 2.392 37 Q HA 0.099 4.439 4.340 -0.000 0.000 0.219 37 Q C 0.202 176.212 176.000 0.015 0.000 0.895 37 Q CA 0.179 55.989 55.803 0.011 0.000 0.929 37 Q CB 0.537 29.277 28.738 0.003 0.000 1.077 37 Q HN 0.233 nan 8.270 nan 0.000 0.532 38 K N 1.267 121.687 120.400 0.032 0.000 2.098 38 K HA 0.100 4.420 4.320 -0.000 0.000 0.257 38 K C -0.754 175.881 176.600 0.057 0.000 0.999 38 K CA -0.415 55.900 56.287 0.047 0.000 0.924 38 K CB 0.889 33.444 32.500 0.091 0.000 1.028 38 K HN -0.122 nan 8.250 nan 0.000 0.466 39 D N 1.338 121.760 120.400 0.038 0.000 2.253 39 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 39 D C 0.646 176.951 176.300 0.008 0.000 1.049 39 D CA -0.070 53.932 54.000 0.003 0.000 0.929 39 D CB 1.786 42.577 40.800 -0.015 0.000 1.176 39 D HN 0.672 nan 8.370 nan 0.000 0.437 40 A N 1.837 124.548 122.820 -0.183 0.000 1.972 40 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 40 A C 1.421 178.889 177.584 -0.194 0.000 1.169 40 A CA 1.244 52.955 52.037 -0.544 0.000 0.635 40 A CB -0.120 18.222 19.000 -1.096 0.000 0.810 40 A HN 0.493 nan 8.150 nan 0.000 0.446 41 D N 0.422 120.775 120.400 -0.078 0.000 2.310 41 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 41 D C 0.354 176.673 176.300 0.032 0.000 0.965 41 D CA 0.799 54.800 54.000 0.002 0.000 0.879 41 D CB -0.271 40.526 40.800 -0.006 0.000 0.921 41 D HN 0.415 nan 8.370 nan 0.000 0.510 42 D N -0.237 120.177 120.400 0.023 0.000 2.363 42 D HA -0.055 4.585 4.640 -0.000 0.000 0.226 42 D C -0.022 176.148 176.300 -0.217 0.000 1.020 42 D CA 0.376 54.315 54.000 -0.102 0.000 0.892 42 D CB 0.041 40.730 40.800 -0.184 0.000 0.900 42 D HN 0.292 nan 8.370 nan 0.000 0.531 43 Y N -0.439 119.873 120.300 0.021 0.000 2.409 43 Y HA 0.276 4.826 4.550 -0.000 0.000 0.339 43 Y C -1.394 174.559 175.900 0.088 0.000 1.033 43 Y CA -2.154 55.992 58.100 0.076 0.000 1.094 43 Y CB 1.523 40.074 38.460 0.151 0.000 1.210 43 Y HN -0.234 nan 8.280 nan 0.000 0.456 44 P HA -0.013 nan 4.420 nan 0.000 0.219 44 P C -0.590 176.810 177.300 0.167 0.000 1.154 44 P CA 0.852 64.041 63.100 0.149 0.000 0.826 44 P CB 0.507 32.269 31.700 0.102 0.000 0.795 45 V N 0.557 120.595 119.914 0.206 0.000 2.513 45 V HA 0.419 4.539 4.120 -0.000 0.000 0.299 45 V C -0.257 175.943 176.094 0.176 0.000 1.035 45 V CA -0.572 61.822 62.300 0.156 0.000 0.889 45 V CB 1.752 33.638 31.823 0.105 0.000 0.988 45 V HN -0.034 nan 8.190 nan 0.000 0.440 46 Q N 4.480 124.353 119.800 0.121 0.000 2.294 46 Q HA 0.620 4.960 4.340 -0.000 0.000 0.264 46 Q C -1.938 174.057 176.000 -0.009 0.000 0.992 46 Q CA -0.447 55.380 55.803 0.041 0.000 0.747 46 Q CB 1.844 30.684 28.738 0.169 0.000 1.262 46 Q HN 0.794 nan 8.270 nan 0.000 0.452 47 I N 2.128 122.668 120.570 -0.050 0.000 2.465 47 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 47 I C -0.397 175.862 176.117 0.237 0.000 1.014 47 I CA -0.677 60.671 61.300 0.080 0.000 1.093 47 I CB 2.282 40.328 38.000 0.076 0.000 1.267 47 I HN 0.475 nan 8.210 nan 0.000 0.431 48 S N 5.286 121.098 115.700 0.187 0.000 2.568 48 S HA 0.617 5.087 4.470 -0.000 0.000 0.302 48 S C -0.812 173.735 174.600 -0.089 0.000 1.082 48 S CA -0.558 57.688 58.200 0.077 0.000 1.009 48 S CB 2.183 65.386 63.200 0.006 0.000 1.069 48 S HN 0.404 nan 8.310 nan 0.000 0.500 49 L N 3.003 123.975 121.223 -0.420 0.000 2.275 49 L HA 0.611 4.951 4.340 -0.000 0.000 0.288 49 L C -1.301 175.475 176.870 -0.157 0.000 1.046 49 L CA -0.035 54.566 54.840 -0.397 0.000 0.805 49 L CB 0.299 41.980 42.059 -0.630 0.000 1.193 49 L HN 0.575 nan 8.230 nan 0.000 0.426 50 I N 5.610 126.134 120.570 -0.076 0.000 2.406 50 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 50 I C -0.448 175.644 176.117 -0.042 0.000 0.999 50 I CA -1.027 60.243 61.300 -0.050 0.000 1.124 50 I CB 1.860 39.844 38.000 -0.026 0.000 1.289 50 I HN 0.225 nan 8.210 nan 0.000 0.441 51 V N 6.539 126.427 119.914 -0.043 0.000 2.521 51 V HA 0.030 4.150 4.120 -0.000 0.000 0.286 51 V C 1.152 177.227 176.094 -0.033 0.000 1.034 51 V CA 0.198 62.476 62.300 -0.037 0.000 1.045 51 V CB 0.821 32.623 31.823 -0.036 0.000 0.974 51 V HN 0.799 nan 8.190 nan 0.000 0.480 52 E N 2.881 123.058 120.200 -0.039 0.000 2.479 52 E HA 0.121 4.471 4.350 -0.000 0.000 0.193 52 E C 0.032 176.616 176.600 -0.027 0.000 1.049 52 E CA 0.231 56.609 56.400 -0.036 0.000 0.870 52 E CB 0.518 30.188 29.700 -0.049 0.000 0.944 52 E HN 0.756 nan 8.360 nan 0.000 0.492 53 E N 0.088 120.274 120.200 -0.023 0.000 2.340 53 E HA 0.235 4.585 4.350 -0.000 0.000 0.273 53 E C -1.147 175.448 176.600 -0.009 0.000 0.891 53 E CA -0.500 55.891 56.400 -0.016 0.000 0.757 53 E CB 2.118 31.808 29.700 -0.017 0.000 1.231 53 E HN -0.171 nan 8.360 nan 0.000 0.439 54 T N 1.790 116.342 114.554 -0.003 0.000 2.779 54 T HA 0.368 4.718 4.350 -0.000 0.000 0.296 54 T C -0.020 174.685 174.700 0.008 0.000 0.938 54 T CA -0.318 61.784 62.100 0.004 0.000 1.119 54 T CB 0.023 68.895 68.868 0.007 0.000 0.891 54 T HN 0.354 nan 8.240 nan 0.000 0.526 55 V N 1.405 121.326 119.914 0.012 0.000 3.203 55 V HA 0.627 4.747 4.120 -0.000 0.000 0.305 55 V C -1.676 174.436 176.094 0.030 0.000 1.361 55 V CA -1.353 60.960 62.300 0.020 0.000 1.066 55 V CB 2.152 33.984 31.823 0.016 0.000 1.085 55 V HN 0.654 nan 8.190 nan 0.000 0.456 56 Q N 0.980 120.806 119.800 0.043 0.000 2.316 56 Q HA 0.746 5.086 4.340 -0.000 0.000 0.264 56 Q C -1.549 174.481 176.000 0.051 0.000 0.987 56 Q CA -0.618 55.217 55.803 0.054 0.000 0.852 56 Q CB 2.602 31.387 28.738 0.080 0.000 1.287 56 Q HN 0.682 nan 8.270 nan 0.000 0.448 57 L N 2.869 124.114 121.223 0.036 0.000 2.316 57 L HA 0.513 4.853 4.340 -0.000 0.000 0.280 57 L C 0.024 176.916 176.870 0.037 0.000 1.006 57 L CA -0.827 54.031 54.840 0.030 0.000 0.836 57 L CB 1.168 43.227 42.059 0.001 0.000 1.221 57 L HN 0.389 nan 8.230 nan 0.000 0.418 58 R N 1.951 122.482 120.500 0.052 0.000 2.679 58 R HA 0.015 4.355 4.340 -0.000 0.000 0.268 58 R C 1.317 177.686 176.300 0.116 0.000 1.044 58 R CA -0.430 55.720 56.100 0.083 0.000 1.105 58 R CB 0.540 30.878 30.300 0.064 0.000 0.989 58 R HN 0.665 nan 8.270 nan 0.000 0.447 59 H N 2.094 121.133 119.070 -0.052 0.000 2.426 59 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 59 H C 1.615 176.918 175.328 -0.041 0.000 1.107 59 H CA 1.838 57.856 56.048 -0.049 0.000 1.298 59 H CB -0.646 29.091 29.762 -0.041 0.000 1.377 59 H HN 0.787 nan 8.280 nan 0.000 0.519 60 G N -0.130 108.399 108.800 -0.452 0.000 2.422 60 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 60 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 60 G C 1.998 176.811 174.900 -0.146 0.000 1.140 60 G CA 0.975 45.849 45.100 -0.377 0.000 0.775 60 G HN 0.561 nan 8.290 nan 0.000 0.545 61 S N -0.318 115.338 115.700 -0.072 0.000 2.387 61 S HA 0.014 4.484 4.470 -0.000 0.000 0.226 61 S C 2.348 176.947 174.600 -0.002 0.000 1.026 61 S CA 0.403 58.591 58.200 -0.019 0.000 0.972 61 S CB -0.162 63.043 63.200 0.009 0.000 0.814 61 S HN 0.100 nan 8.310 nan 0.000 0.477 62 L N 1.781 122.996 121.223 -0.014 0.000 2.046 62 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 62 L C 2.653 179.534 176.870 0.019 0.000 1.077 62 L CA 1.894 56.729 54.840 -0.007 0.000 0.747 62 L CB -1.785 40.226 42.059 -0.079 0.000 0.896 62 L HN 0.400 nan 8.230 nan 0.000 0.432 63 E N 0.319 120.497 120.200 -0.036 0.000 2.051 63 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 63 E C 2.191 178.781 176.600 -0.017 0.000 0.991 63 E CA 1.685 58.061 56.400 -0.039 0.000 0.799 63 E CB -0.136 29.518 29.700 -0.077 0.000 0.748 63 E HN 0.332 nan 8.360 nan 0.000 0.449 64 A N 0.243 123.049 122.820 -0.023 0.000 1.902 64 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 64 A C 2.438 180.021 177.584 -0.003 0.000 1.181 64 A CA 2.654 54.681 52.037 -0.017 0.000 0.623 64 A CB -1.064 17.925 19.000 -0.019 0.000 0.818 64 A HN 0.454 nan 8.150 nan 0.000 0.443 65 S N -0.595 115.126 115.700 0.036 0.000 2.371 65 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 65 S C 2.103 176.689 174.600 -0.024 0.000 1.029 65 S CA 1.095 59.324 58.200 0.048 0.000 0.978 65 S CB -0.467 62.833 63.200 0.167 0.000 0.833 65 S HN 0.577 nan 8.310 nan 0.000 0.466 66 R N 0.528 121.081 120.500 0.089 0.000 2.066 66 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 66 R C 2.373 178.619 176.300 -0.089 0.000 1.131 66 R CA 1.399 57.486 56.100 -0.021 0.000 0.955 66 R CB -0.699 29.723 30.300 0.204 0.000 0.851 66 R HN 0.468 nan 8.270 nan 0.000 0.432 67 L N 1.115 122.316 121.223 -0.036 0.000 1.955 67 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 67 L C 2.484 179.323 176.870 -0.052 0.000 1.072 67 L CA 2.588 57.406 54.840 -0.037 0.000 0.755 67 L CB -0.871 41.172 42.059 -0.026 0.000 0.888 67 L HN 0.323 nan 8.230 nan 0.000 0.432 68 S N -0.895 114.770 115.700 -0.059 0.000 2.440 68 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 68 S C 1.891 176.439 174.600 -0.087 0.000 1.010 68 S CA 0.997 59.158 58.200 -0.064 0.000 0.972 68 S CB -0.642 62.517 63.200 -0.069 0.000 0.774 68 S HN 0.536 nan 8.310 nan 0.000 0.501 69 A N 2.198 124.938 122.820 -0.133 0.000 1.871 69 A HA 0.106 4.426 4.320 -0.000 0.000 0.211 69 A C 2.217 179.725 177.584 -0.126 0.000 1.207 69 A CA 0.980 52.918 52.037 -0.165 0.000 0.620 69 A CB -1.036 17.788 19.000 -0.292 0.000 0.860 69 A HN 0.663 nan 8.150 nan 0.000 0.450 70 N N -0.551 118.079 118.700 -0.116 0.000 2.244 70 N HA -0.164 4.576 4.740 -0.000 0.000 0.183 70 N C 2.016 177.506 175.510 -0.034 0.000 1.016 70 N CA 0.897 53.911 53.050 -0.059 0.000 0.866 70 N CB -0.141 38.347 38.487 0.001 0.000 0.980 70 N HN 0.447 nan 8.380 nan 0.000 0.430 71 R N -0.329 120.155 120.500 -0.026 0.000 2.152 71 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 71 R C 2.017 178.309 176.300 -0.013 0.000 1.117 71 R CA 1.401 57.492 56.100 -0.014 0.000 0.981 71 R CB -0.212 30.082 30.300 -0.010 0.000 0.870 71 R HN 0.380 nan 8.270 nan 0.000 0.451 72 H N 0.168 119.165 119.070 -0.121 0.000 2.343 72 H HA 0.033 4.589 4.556 -0.000 0.000 0.303 72 H C 1.959 177.179 175.328 -0.181 0.000 1.068 72 H CA 1.577 57.541 56.048 -0.139 0.000 1.359 72 H CB -0.186 29.485 29.762 -0.152 0.000 1.402 72 H HN 0.081 nan 8.280 nan 0.000 0.515 73 L N -0.063 121.019 121.223 -0.235 0.000 2.042 73 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 73 L C 2.417 179.125 176.870 -0.271 0.000 1.076 73 L CA 1.375 55.966 54.840 -0.414 0.000 0.749 73 L CB -0.432 41.224 42.059 -0.672 0.000 0.893 73 L HN 0.368 nan 8.230 nan 0.000 0.432 74 I N -0.118 120.385 120.570 -0.112 0.000 2.226 74 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 74 I C 2.702 178.755 176.117 -0.105 0.000 1.100 74 I CA 1.372 62.657 61.300 -0.025 0.000 1.374 74 I CB -0.273 37.731 38.000 0.006 0.000 1.057 74 I HN 0.263 nan 8.210 nan 0.000 0.413 75 K N 0.625 120.921 120.400 -0.173 0.000 2.148 75 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 75 K C 1.888 178.322 176.600 -0.277 0.000 1.050 75 K CA 1.271 57.440 56.287 -0.196 0.000 0.942 75 K CB 0.195 32.580 32.500 -0.191 0.000 0.724 75 K HN 0.225 nan 8.250 nan 0.000 0.446 76 E N 0.227 120.169 120.200 -0.431 0.000 2.127 76 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 76 E C 1.615 177.973 176.600 -0.404 0.000 0.964 76 E CA 0.639 56.712 56.400 -0.544 0.000 0.832 76 E CB 0.306 29.435 29.700 -0.952 0.000 0.790 76 E HN 0.333 nan 8.360 nan 0.000 0.465 77 L N 0.236 121.294 121.223 -0.277 0.000 2.700 77 L HA 0.321 4.661 4.340 -0.000 0.000 0.234 77 L C 0.723 177.585 176.870 -0.013 0.000 1.156 77 L CA -0.011 54.768 54.840 -0.102 0.000 0.946 77 L CB -0.215 41.855 42.059 0.018 0.000 1.216 77 L HN 0.031 nan 8.230 nan 0.000 0.493 78 G N 1.039 109.810 108.800 -0.048 0.000 2.755 78 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.686 78 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.686 78 G C 0.363 175.275 174.900 0.021 0.000 1.427 78 G CA -0.296 44.794 45.100 -0.018 0.000 0.873 78 G HN 0.414 nan 8.290 nan 0.000 0.580 79 E N 0.453 120.657 120.200 0.006 0.000 2.333 79 E HA -0.120 4.230 4.350 -0.000 0.000 0.200 79 E C 1.313 177.916 176.600 0.006 0.000 1.010 79 E CA 1.610 58.016 56.400 0.011 0.000 0.841 79 E CB 0.066 29.765 29.700 -0.001 0.000 0.757 79 E HN 0.654 nan 8.360 nan 0.000 0.508 80 E N -0.426 119.776 120.200 0.003 0.000 3.191 80 E HA 0.166 4.516 4.350 -0.000 0.000 0.192 80 E C -0.038 176.553 176.600 -0.015 0.000 0.972 80 E CA -0.381 56.004 56.400 -0.025 0.000 1.266 80 E CB 1.253 30.940 29.700 -0.021 0.000 1.076 80 E HN 0.124 nan 8.360 nan 0.000 0.462 81 G N 0.811 109.638 108.800 0.045 0.000 2.630 81 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.236 81 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.236 81 G C -0.200 174.745 174.900 0.075 0.000 1.248 81 G CA -0.227 44.948 45.100 0.126 0.000 0.844 81 G HN 0.128 nan 8.290 nan 0.000 0.588 82 D N 0.423 120.918 120.400 0.159 0.000 2.470 82 D HA 0.411 5.051 4.640 -0.000 0.000 0.226 82 D C -0.473 176.074 176.300 0.412 0.000 1.196 82 D CA 0.112 54.231 54.000 0.198 0.000 0.979 82 D CB -0.455 40.441 40.800 0.161 0.000 1.059 82 D HN 0.427 nan 8.370 nan 0.000 0.515 83 Y N -0.378 120.057 120.300 0.226 0.000 2.732 83 Y HA 0.401 4.951 4.550 -0.000 0.000 0.342 83 Y C -2.089 173.780 175.900 -0.053 0.000 1.203 83 Y CA -1.448 56.653 58.100 0.001 0.000 1.092 83 Y CB 0.670 39.108 38.460 -0.038 0.000 1.345 83 Y HN 0.096 nan 8.280 nan 0.000 0.458 84 K N 2.906 123.293 120.400 -0.022 0.000 2.535 84 K HA 0.670 4.990 4.320 -0.000 0.000 0.251 84 K C -1.971 174.798 176.600 0.282 0.000 0.942 84 K CA -0.955 55.364 56.287 0.054 0.000 0.798 84 K CB 2.891 35.399 32.500 0.013 0.000 1.267 84 K HN 0.968 nan 8.250 nan 0.000 0.434 85 M N 2.054 121.831 119.600 0.295 0.000 2.393 85 M HA 0.382 4.862 4.480 -0.000 0.000 0.316 85 M C -1.491 174.968 176.300 0.266 0.000 1.087 85 M CA -0.102 55.353 55.300 0.258 0.000 0.937 85 M CB 2.603 35.333 32.600 0.217 0.000 1.668 85 M HN 0.790 nan 8.290 nan 0.000 0.438 86 T N 4.641 119.369 114.554 0.289 0.000 2.841 86 T HA 0.506 4.856 4.350 -0.000 0.000 0.283 86 T C -1.331 173.538 174.700 0.280 0.000 1.000 86 T CA -0.573 61.692 62.100 0.276 0.000 0.977 86 T CB 1.511 70.541 68.868 0.271 0.000 0.979 86 T HN 0.602 nan 8.240 nan 0.000 0.446 87 L N 4.808 126.142 121.223 0.185 0.000 2.287 87 L HA 0.406 4.746 4.340 -0.000 0.000 0.280 87 L C 1.480 178.328 176.870 -0.038 0.000 1.055 87 L CA -0.431 54.358 54.840 -0.085 0.000 0.863 87 L CB 0.262 42.186 42.059 -0.225 0.000 1.245 87 L HN 0.594 nan 8.230 nan 0.000 0.432 88 R N 1.658 122.133 120.500 -0.042 0.000 2.307 88 R HA 0.115 4.455 4.340 -0.000 0.000 0.199 88 R C -0.216 176.143 176.300 0.099 0.000 1.000 88 R CA 0.128 56.274 56.100 0.076 0.000 1.023 88 R CB -0.245 30.104 30.300 0.083 0.000 0.908 88 R HN 0.326 nan 8.270 nan 0.000 0.473 89 K N 1.262 121.624 120.400 -0.063 0.000 2.123 89 K HA 0.373 4.693 4.320 -0.000 0.000 0.259 89 K C -0.922 175.609 176.600 -0.116 0.000 0.960 89 K CA -0.720 55.572 56.287 0.007 0.000 0.872 89 K CB 1.078 33.534 32.500 -0.073 0.000 1.079 89 K HN -0.125 nan 8.250 nan 0.000 0.440 90 F N 2.197 122.134 119.950 -0.021 0.000 2.540 90 F HA 0.306 4.833 4.527 -0.000 0.000 0.317 90 F C -1.804 173.801 175.800 -0.324 0.000 1.104 90 F CA -2.339 55.561 58.000 -0.167 0.000 0.913 90 F CB 1.876 40.638 39.000 -0.397 0.000 1.170 90 F HN 0.272 nan 8.300 nan 0.000 0.450 91 P HA 0.098 nan 4.420 nan 0.000 0.260 91 P C 0.063 177.278 177.300 -0.142 0.000 1.651 91 P CA 0.190 63.239 63.100 -0.086 0.000 1.139 91 P CB 0.078 31.757 31.700 -0.034 0.000 1.756 92 H N 0.610 119.721 119.070 0.069 0.000 2.465 92 H HA 0.013 4.569 4.556 -0.000 0.000 0.289 92 H C 0.905 176.242 175.328 0.016 0.000 1.022 92 H CA 0.573 56.641 56.048 0.034 0.000 1.340 92 H CB 0.206 29.989 29.762 0.034 0.000 1.437 92 H HN 0.379 nan 8.280 nan 0.000 0.539 93 Q N 2.004 121.888 119.800 0.140 0.000 2.281 93 Q HA 0.165 4.505 4.340 -0.000 0.000 0.267 93 Q C -0.724 175.324 176.000 0.080 0.000 1.053 93 Q CA -0.091 55.782 55.803 0.118 0.000 0.905 93 Q CB 0.515 29.324 28.738 0.117 0.000 1.195 93 Q HN -0.046 nan 8.270 nan 0.000 0.398 94 V N 6.117 126.098 119.914 0.112 0.000 2.649 94 V HA 0.269 4.388 4.120 -0.000 0.000 0.292 94 V C 0.146 176.356 176.094 0.194 0.000 1.055 94 V CA -0.354 62.011 62.300 0.108 0.000 1.023 94 V CB 0.826 32.684 31.823 0.059 0.000 0.992 94 V HN 0.724 nan 8.190 nan 0.000 0.480 95 L N 5.727 126.985 121.223 0.058 0.000 2.346 95 L HA 0.704 5.044 4.340 -0.000 0.000 0.274 95 L C 0.006 176.893 176.870 0.029 0.000 1.007 95 L CA -0.737 54.109 54.840 0.011 0.000 0.818 95 L CB 1.736 43.625 42.059 -0.282 0.000 1.284 95 L HN 0.644 nan 8.230 nan 0.000 0.424 96 R N 1.206 121.742 120.500 0.061 0.000 2.923 96 R HA 0.779 5.119 4.340 -0.000 0.000 0.252 96 R C -1.152 175.206 176.300 0.097 0.000 1.130 96 R CA -0.997 55.105 56.100 0.004 0.000 1.043 96 R CB 2.213 32.384 30.300 -0.215 0.000 1.205 96 R HN 0.572 nan 8.270 nan 0.000 0.495 97 E N 0.803 121.022 120.200 0.031 0.000 2.335 97 E HA 0.111 4.461 4.350 -0.000 0.000 0.280 97 E C -1.569 175.027 176.600 -0.007 0.000 0.918 97 E CA -0.697 55.732 56.400 0.047 0.000 0.765 97 E CB 1.682 31.451 29.700 0.115 0.000 1.218 97 E HN 0.514 nan 8.360 nan 0.000 0.425 98 N N 4.103 122.788 118.700 -0.024 0.000 2.807 98 N HA 0.099 4.839 4.740 -0.000 0.000 0.259 98 N C -0.939 174.573 175.510 0.002 0.000 1.149 98 N CA -0.163 52.877 53.050 -0.018 0.000 1.042 98 N CB 0.214 38.684 38.487 -0.028 0.000 1.367 98 N HN 0.429 nan 8.380 nan 0.000 0.516 112 G N 1.432 110.237 108.800 0.010 0.000 2.465 112 G HA2 0.125 4.085 3.960 -0.000 0.000 0.178 112 G HA3 0.125 4.085 3.960 -0.000 0.000 0.178 112 G C 0.807 175.711 174.900 0.007 0.000 1.591 112 G CA -0.012 45.092 45.100 0.006 0.000 0.689 112 G HN 0.393 nan 8.290 nan 0.000 0.708 113 M N 1.203 120.807 119.600 0.007 0.000 2.371 113 M HA 0.366 4.846 4.480 -0.000 0.000 0.246 113 M C 0.958 177.268 176.300 0.016 0.000 1.103 113 M CA -0.288 55.017 55.300 0.008 0.000 1.010 113 M CB -0.080 32.522 32.600 0.004 0.000 1.457 113 M HN 0.218 nan 8.290 nan 0.000 0.486 114 R N 1.183 121.694 120.500 0.017 0.000 2.491 114 R HA 0.373 4.713 4.340 -0.000 0.000 0.283 114 R C 0.373 176.691 176.300 0.031 0.000 1.072 114 R CA 0.710 56.822 56.100 0.021 0.000 1.048 114 R CB 0.468 30.778 30.300 0.017 0.000 0.983 114 R HN 0.282 nan 8.270 nan 0.000 0.450 115 A N 3.082 125.925 122.820 0.038 0.000 2.415 115 A HA -0.236 4.084 4.320 -0.000 0.000 0.292 115 A C 1.015 178.645 177.584 0.077 0.000 1.452 115 A CA 1.014 53.085 52.037 0.057 0.000 0.750 115 A CB -1.706 17.324 19.000 0.049 0.000 1.099 115 A HN 1.008 nan 8.150 nan 0.000 0.391 116 A N 0.030 122.896 122.820 0.077 0.000 2.167 116 A HA 0.381 4.701 4.320 -0.000 0.000 0.214 116 A C 0.625 178.258 177.584 0.081 0.000 1.151 116 A CA 0.529 52.604 52.037 0.062 0.000 0.735 116 A CB -0.145 18.875 19.000 0.032 0.000 0.802 116 A HN 1.579 nan 8.150 nan 0.000 0.467 117 F N 1.854 121.798 119.950 -0.011 0.000 2.569 117 F HA 0.338 4.865 4.527 -0.000 0.000 0.395 117 F C 1.242 177.041 175.800 -0.001 0.000 1.028 117 F CA -0.016 57.974 58.000 -0.018 0.000 1.158 117 F CB 0.026 39.018 39.000 -0.014 0.000 1.023 117 F HN 0.175 nan 8.300 nan 0.000 0.547 118 G N 6.037 114.615 108.800 -0.370 0.000 2.664 118 G HA2 0.212 4.172 3.960 -0.000 0.000 0.242 118 G HA3 0.212 4.172 3.960 -0.000 0.000 0.242 118 G C -0.768 174.068 174.900 -0.106 0.000 1.225 118 G CA -0.824 44.156 45.100 -0.199 0.000 0.849 118 G HN 0.841 nan 8.290 nan 0.000 0.581 119 K N -0.318 120.080 120.400 -0.003 0.000 2.087 119 K HA 0.506 4.826 4.320 -0.000 0.000 0.255 119 K C -0.237 176.390 176.600 0.045 0.000 0.988 119 K CA -0.860 55.461 56.287 0.057 0.000 0.915 119 K CB 1.549 34.086 32.500 0.062 0.000 1.043 119 K HN 0.303 nan 8.250 nan 0.000 0.457 120 I N 2.390 123.008 120.570 0.080 0.000 2.598 120 I HA -0.087 4.083 4.170 -0.000 0.000 0.284 120 I C 0.937 177.074 176.117 0.032 0.000 1.140 120 I CA -0.235 61.107 61.300 0.071 0.000 1.420 120 I CB 0.949 39.001 38.000 0.086 0.000 1.387 120 I HN 0.654 nan 8.210 nan 0.000 0.553 121 V N 2.167 122.083 119.914 0.003 0.000 3.451 121 V HA 0.707 4.827 4.120 -0.000 0.000 0.288 121 V C 0.493 176.547 176.094 -0.066 0.000 1.502 121 V CA 0.482 62.771 62.300 -0.018 0.000 1.026 121 V CB 0.010 31.832 31.823 -0.002 0.000 0.840 121 V HN 0.944 nan 8.190 nan 0.000 0.437 122 G N 0.430 109.161 108.800 -0.115 0.000 2.323 122 G HA2 0.520 4.480 3.960 -0.000 0.000 0.291 122 G HA3 0.520 4.480 3.960 -0.000 0.000 0.291 122 G C -0.741 174.009 174.900 -0.250 0.000 1.278 122 G CA 0.320 45.301 45.100 -0.198 0.000 0.860 122 G HN 0.943 nan 8.290 nan 0.000 0.504 123 T N -2.615 111.709 114.554 -0.384 0.000 2.883 123 T HA 0.997 5.347 4.350 -0.000 0.000 0.296 123 T C -0.258 174.362 174.700 -0.134 0.000 1.117 123 T CA 0.155 62.102 62.100 -0.255 0.000 1.006 123 T CB 1.812 70.504 68.868 -0.294 0.000 1.191 123 T HN 2.406 nan 8.240 nan 0.000 0.508 124 A N 0.344 123.135 122.820 -0.048 0.000 2.609 124 A HA 0.951 5.271 4.320 -0.000 0.000 0.291 124 A C -0.995 176.605 177.584 0.025 0.000 1.096 124 A CA -0.759 51.283 52.037 0.008 0.000 0.684 124 A CB 1.128 20.141 19.000 0.022 0.000 1.282 124 A HN 1.708 nan 8.150 nan 0.000 0.412 125 A N 0.776 123.613 122.820 0.029 0.000 2.318 125 A HA 0.709 5.029 4.320 -0.000 0.000 0.324 125 A C -0.176 177.436 177.584 0.048 0.000 1.170 125 A CA -0.615 51.446 52.037 0.040 0.000 0.810 125 A CB 0.595 19.598 19.000 0.006 0.000 1.198 125 A HN 0.684 nan 8.150 nan 0.000 0.484 126 R N 1.807 122.350 120.500 0.072 0.000 2.210 126 R HA 0.418 4.758 4.340 -0.000 0.000 0.338 126 R C -1.145 175.181 176.300 0.044 0.000 1.062 126 R CA -0.216 55.920 56.100 0.059 0.000 0.902 126 R CB 1.034 31.375 30.300 0.070 0.000 1.050 126 R HN 0.456 nan 8.270 nan 0.000 0.461 127 V N 4.508 124.436 119.914 0.023 0.000 2.384 127 V HA 0.145 4.265 4.120 -0.000 0.000 0.287 127 V C 0.063 176.162 176.094 0.007 0.000 1.020 127 V CA -0.928 61.376 62.300 0.007 0.000 0.850 127 V CB 1.649 33.462 31.823 -0.017 0.000 0.987 127 V HN 0.577 nan 8.190 nan 0.000 0.436 128 Q N 2.700 122.505 119.800 0.009 0.000 2.293 128 Q HA 0.536 4.876 4.340 -0.000 0.000 0.251 128 Q C 0.386 176.386 176.000 -0.001 0.000 0.930 128 Q CA -0.245 55.562 55.803 0.007 0.000 0.893 128 Q CB 1.608 30.352 28.738 0.011 0.000 1.215 128 Q HN 0.887 nan 8.270 nan 0.000 0.425 129 A N 0.823 123.641 122.820 -0.003 0.000 2.531 129 A HA 0.393 4.713 4.320 -0.000 0.000 0.236 129 A C 1.206 178.786 177.584 -0.007 0.000 1.062 129 A CA 0.911 52.943 52.037 -0.008 0.000 0.760 129 A CB -0.408 18.587 19.000 -0.008 0.000 0.995 129 A HN 1.038 nan 8.150 nan 0.000 0.501 130 G N 1.216 110.009 108.800 -0.012 0.000 2.176 130 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 130 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 130 G C 0.063 174.959 174.900 -0.007 0.000 0.979 130 G CA 0.528 45.623 45.100 -0.008 0.000 0.641 130 G HN 0.878 nan 8.290 nan 0.000 0.530 131 E N 0.149 120.342 120.200 -0.012 0.000 2.314 131 E HA 0.449 4.799 4.350 -0.000 0.000 0.262 131 E C 0.189 176.771 176.600 -0.029 0.000 1.093 131 E CA -0.517 55.876 56.400 -0.013 0.000 0.908 131 E CB 0.516 30.210 29.700 -0.010 0.000 1.091 131 E HN 0.503 nan 8.360 nan 0.000 0.425 132 Q N 1.509 121.293 119.800 -0.028 0.000 2.303 132 Q HA 0.147 4.487 4.340 -0.000 0.000 0.257 132 Q C 0.239 176.183 176.000 -0.093 0.000 0.941 132 Q CA -0.245 55.529 55.803 -0.049 0.000 0.931 132 Q CB 1.482 30.210 28.738 -0.017 0.000 1.215 132 Q HN 0.388 nan 8.270 nan 0.000 0.437 133 L N 2.520 123.648 121.223 -0.159 0.000 2.130 133 L HA 0.282 4.622 4.340 -0.000 0.000 0.200 133 L C -0.442 176.144 176.870 -0.472 0.000 1.075 133 L CA 1.551 56.200 54.840 -0.319 0.000 0.768 133 L CB 0.437 42.289 42.059 -0.345 0.000 0.933 133 L HN 0.502 nan 8.230 nan 0.000 0.451 134 F N -1.035 118.792 119.950 -0.205 0.000 2.561 134 F HA 0.553 5.080 4.527 -0.000 0.000 0.321 134 F C -0.174 175.537 175.800 -0.149 0.000 1.065 134 F CA -0.746 57.142 58.000 -0.186 0.000 0.934 134 F CB 2.021 40.834 39.000 -0.312 0.000 1.215 134 F HN -0.393 nan 8.300 nan 0.000 0.471 135 T N 1.907 116.596 114.554 0.224 0.000 3.011 135 T HA 0.678 5.028 4.350 -0.000 0.000 0.303 135 T C -1.028 173.647 174.700 -0.042 0.000 0.997 135 T CA -0.641 61.494 62.100 0.057 0.000 1.007 135 T CB 1.378 70.218 68.868 -0.048 0.000 1.017 135 T HN 0.724 nan 8.240 nan 0.000 0.443 136 A N 3.029 125.785 122.820 -0.107 0.000 2.356 136 A HA 0.906 5.226 4.320 -0.000 0.000 0.323 136 A C -1.704 175.540 177.584 -0.567 0.000 1.119 136 A CA -0.726 51.169 52.037 -0.237 0.000 0.790 136 A CB 0.999 19.866 19.000 -0.222 0.000 1.273 136 A HN 0.808 nan 8.150 nan 0.000 0.452 137 Y N 0.108 120.324 120.300 -0.140 0.000 2.361 137 Y HA 0.539 5.089 4.550 -0.000 0.000 0.337 137 Y C 0.396 175.998 175.900 -0.497 0.000 0.965 137 Y CA -0.608 57.304 58.100 -0.313 0.000 1.091 137 Y CB 1.995 40.167 38.460 -0.481 0.000 1.182 137 Y HN 1.024 nan 8.280 nan 0.000 0.450 138 C N 0.287 119.590 119.300 0.005 0.000 3.323 138 C HA 0.608 5.068 4.460 -0.000 0.000 0.324 138 C C -1.178 174.046 174.990 0.390 0.000 1.428 138 C CA -1.221 57.931 59.018 0.223 0.000 1.368 138 C CB 1.543 29.338 27.740 0.091 0.000 1.731 138 C HN 0.777 nan 8.230 nan 0.000 0.455 139 N N 0.941 119.844 118.700 0.338 0.000 2.518 139 N HA 0.276 5.016 4.740 -0.000 0.000 0.283 139 N C 1.401 176.986 175.510 0.126 0.000 1.119 139 N CA -0.290 52.885 53.050 0.208 0.000 0.983 139 N CB 1.750 40.326 38.487 0.149 0.000 1.139 139 N HN 0.675 nan 8.380 nan 0.000 0.465 140 V N 1.987 121.956 119.914 0.091 0.000 2.409 140 V HA -0.304 3.816 4.120 -0.000 0.000 0.261 140 V C 1.866 177.978 176.094 0.031 0.000 1.099 140 V CA 1.819 64.151 62.300 0.053 0.000 1.100 140 V CB -0.570 31.278 31.823 0.041 0.000 0.677 140 V HN 0.682 nan 8.190 nan 0.000 0.460 141 E N -0.354 119.871 120.200 0.042 0.000 2.208 141 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 141 E C 1.324 177.938 176.600 0.023 0.000 0.988 141 E CA 1.085 57.502 56.400 0.029 0.000 0.828 141 E CB -0.111 29.616 29.700 0.045 0.000 0.763 141 E HN 0.683 nan 8.360 nan 0.000 0.478 142 D N 0.117 120.552 120.400 0.060 0.000 2.340 142 D HA 0.107 4.747 4.640 -0.000 0.000 0.217 142 D C 1.483 177.767 176.300 -0.028 0.000 1.081 142 D CA 0.141 54.196 54.000 0.091 0.000 0.842 142 D CB 0.410 41.297 40.800 0.146 0.000 0.934 142 D HN 0.061 nan 8.370 nan 0.000 0.511 143 A N 1.150 123.939 122.820 -0.051 0.000 1.986 143 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 143 A C 1.956 179.459 177.584 -0.134 0.000 1.171 143 A CA 1.248 53.237 52.037 -0.080 0.000 0.640 143 A CB -0.112 18.862 19.000 -0.044 0.000 0.811 143 A HN 0.006 nan 8.150 nan 0.000 0.451 144 E N -0.806 119.274 120.200 -0.200 0.000 2.435 144 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 144 E C 1.451 177.903 176.600 -0.246 0.000 1.029 144 E CA 0.506 56.767 56.400 -0.231 0.000 0.865 144 E CB -0.280 29.260 29.700 -0.268 0.000 0.833 144 E HN 0.745 nan 8.360 nan 0.000 0.510 145 H N -0.321 118.690 119.070 -0.099 0.000 2.415 145 H HA 0.033 4.589 4.556 -0.000 0.000 0.297 145 H C 2.176 177.396 175.328 -0.179 0.000 1.048 145 H CA 0.690 56.678 56.048 -0.100 0.000 1.365 145 H CB -0.190 29.478 29.762 -0.157 0.000 1.421 145 H HN 0.017 nan 8.280 nan 0.000 0.533 146 V N 1.378 121.180 119.914 -0.187 0.000 2.548 146 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 146 V C 1.922 177.690 176.094 -0.543 0.000 1.055 146 V CA 1.553 63.572 62.300 -0.468 0.000 1.065 146 V CB -0.205 31.314 31.823 -0.507 0.000 0.681 146 V HN 0.223 nan 8.190 nan 0.000 0.462 147 K N -0.244 119.987 120.400 -0.283 0.000 2.155 147 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 147 K C 2.084 178.603 176.600 -0.134 0.000 1.052 147 K CA 1.560 57.752 56.287 -0.158 0.000 0.948 147 K CB -0.045 32.408 32.500 -0.078 0.000 0.728 147 K HN 0.459 nan 8.250 nan 0.000 0.448 148 E N 0.891 121.005 120.200 -0.143 0.000 2.216 148 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 148 E C 1.599 178.017 176.600 -0.304 0.000 0.988 148 E CA 0.886 57.173 56.400 -0.189 0.000 0.834 148 E CB 0.050 29.680 29.700 -0.116 0.000 0.772 148 E HN 0.260 nan 8.360 nan 0.000 0.479 149 A N -0.084 122.597 122.820 -0.233 0.000 1.898 149 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 149 A C 2.134 179.628 177.584 -0.149 0.000 1.181 149 A CA 1.026 52.926 52.037 -0.228 0.000 0.620 149 A CB -0.865 17.987 19.000 -0.247 0.000 0.819 149 A HN 0.406 nan 8.150 nan 0.000 0.442 150 F N -0.716 119.073 119.950 -0.267 0.000 2.186 150 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 150 F C 2.674 178.206 175.800 -0.447 0.000 1.090 150 F CA 0.980 58.820 58.000 -0.266 0.000 1.307 150 F CB -0.095 38.826 39.000 -0.132 0.000 1.019 150 F HN 0.197 nan 8.300 nan 0.000 0.489 151 R N 1.098 121.394 120.500 -0.340 0.000 2.105 151 R HA -0.166 4.173 4.340 -0.000 0.000 0.239 151 R C 2.207 177.938 176.300 -0.948 0.000 1.135 151 R CA 1.360 56.913 56.100 -0.911 0.000 0.967 151 R CB -0.186 29.850 30.300 -0.441 0.000 0.861 151 R HN 0.256 nan 8.270 nan 0.000 0.442 152 R N -0.443 119.764 120.500 -0.487 0.000 2.090 152 R HA -0.028 4.312 4.340 -0.000 0.000 0.228 152 R C 2.300 178.450 176.300 -0.250 0.000 1.110 152 R CA 1.113 57.012 56.100 -0.335 0.000 0.973 152 R CB -0.228 29.905 30.300 -0.278 0.000 0.869 152 R HN 0.221 nan 8.270 nan 0.000 0.440 153 A N 1.457 124.142 122.820 -0.225 0.000 1.902 153 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 153 A C 1.900 179.497 177.584 0.022 0.000 1.181 153 A CA 1.304 53.277 52.037 -0.106 0.000 0.623 153 A CB -0.700 18.208 19.000 -0.152 0.000 0.818 153 A HN 0.548 nan 8.150 nan 0.000 0.443 154 Y N -0.616 119.689 120.300 0.008 0.000 2.632 154 Y HA 0.135 4.685 4.550 -0.000 0.000 0.301 154 Y C 1.360 177.261 175.900 0.002 0.000 1.172 154 Y CA 0.089 58.194 58.100 0.008 0.000 1.328 154 Y CB -1.142 37.316 38.460 -0.003 0.000 1.016 154 Y HN 0.244 nan 8.280 nan 0.000 0.529 155 N N 0.959 119.812 118.700 0.255 0.000 2.422 155 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 155 N C 0.608 176.177 175.510 0.099 0.000 1.080 155 N CA 0.410 53.577 53.050 0.195 0.000 0.893 155 N CB 0.122 38.651 38.487 0.068 0.000 0.973 155 N HN 0.514 nan 8.380 nan 0.000 0.456 156 K N 0.698 121.146 120.400 0.079 0.000 2.440 156 K HA 0.262 4.582 4.320 -0.000 0.000 0.206 156 K C 0.192 176.829 176.600 0.062 0.000 1.025 156 K CA 0.041 56.359 56.287 0.052 0.000 1.135 156 K CB 0.703 33.218 32.500 0.026 0.000 0.856 156 K HN 0.216 nan 8.250 nan 0.000 0.502 157 I N -4.503 116.116 120.570 0.081 0.000 2.934 157 I HA 0.321 4.491 4.170 -0.000 0.000 0.306 157 I C 0.907 177.055 176.117 0.051 0.000 1.110 157 I CA -0.971 60.368 61.300 0.064 0.000 1.019 157 I CB 1.957 40.000 38.000 0.072 0.000 1.227 157 I HN -0.269 nan 8.210 nan 0.000 0.434 158 T N 1.439 116.014 114.554 0.035 0.000 2.622 158 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 158 T C -1.246 173.458 174.700 0.006 0.000 1.047 158 T CA 1.522 63.636 62.100 0.023 0.000 1.159 158 T CB -1.547 67.335 68.868 0.023 0.000 0.863 158 T HN 0.651 nan 8.240 nan 0.000 0.422 159 P HA 0.264 nan 4.420 nan 0.000 0.273 159 P C -0.553 176.713 177.300 -0.056 0.000 1.250 159 P CA -0.018 63.067 63.100 -0.024 0.000 0.793 159 P CB 0.583 32.271 31.700 -0.021 0.000 1.011 160 S N -0.598 115.049 115.700 -0.088 0.000 2.616 160 S HA 0.466 4.936 4.470 -0.000 0.000 0.277 160 S C -0.072 174.434 174.600 -0.158 0.000 1.234 160 S CA -0.307 57.793 58.200 -0.166 0.000 1.028 160 S CB 0.242 63.356 63.200 -0.143 0.000 0.988 160 S HN 0.524 nan 8.310 nan 0.000 0.522 161 C N 1.323 120.473 119.300 -0.249 0.000 3.080 161 C HA 0.628 5.088 4.460 -0.000 0.000 0.307 161 C C -0.381 174.541 174.990 -0.113 0.000 1.311 161 C CA -1.109 57.827 59.018 -0.136 0.000 1.533 161 C CB 1.552 29.271 27.740 -0.035 0.000 1.970 161 C HN 0.832 nan 8.230 nan 0.000 0.467 162 R N 0.927 121.407 120.500 -0.034 0.000 2.445 162 R HA 0.643 4.983 4.340 -0.000 0.000 0.308 162 R C -1.213 175.117 176.300 0.050 0.000 0.961 162 R CA -0.352 55.749 56.100 0.002 0.000 0.862 162 R CB 1.185 31.483 30.300 -0.003 0.000 1.144 162 R HN 0.600 nan 8.270 nan 0.000 0.447 163 I N 2.617 123.250 120.570 0.104 0.000 2.291 163 I HA 0.085 4.255 4.170 -0.000 0.000 0.290 163 I C -0.144 176.041 176.117 0.114 0.000 1.050 163 I CA -0.130 61.264 61.300 0.157 0.000 1.245 163 I CB 0.721 38.859 38.000 0.230 0.000 1.405 163 I HN 0.446 nan 8.210 nan 0.000 0.478 164 D N 5.111 125.569 120.400 0.096 0.000 2.217 164 D HA 0.180 4.820 4.640 -0.000 0.000 0.243 164 D C -0.722 175.627 176.300 0.083 0.000 1.054 164 D CA -0.095 53.948 54.000 0.072 0.000 0.838 164 D CB 2.004 42.831 40.800 0.045 0.000 1.162 164 D HN 0.313 nan 8.370 nan 0.000 0.472 165 S N 2.364 118.103 115.700 0.065 0.000 2.422 165 S HA 0.379 4.849 4.470 -0.000 0.000 0.308 165 S C 0.613 175.245 174.600 0.053 0.000 1.097 165 S CA -0.475 57.760 58.200 0.058 0.000 1.099 165 S CB 0.950 64.177 63.200 0.046 0.000 0.976 165 S HN 0.424 nan 8.310 nan 0.000 0.471 166 S N 5.193 120.928 115.700 0.059 0.000 2.339 166 S HA 0.267 4.737 4.470 -0.000 0.000 0.189 166 S C -2.187 172.455 174.600 0.069 0.000 0.966 166 S CA -0.044 58.194 58.200 0.063 0.000 0.925 166 S CB -1.031 62.213 63.200 0.072 0.000 0.890 166 S HN 0.581 nan 8.310 nan 0.000 0.539 167 P HA 0.549 nan 4.420 nan 0.000 0.277 167 P C -1.487 175.861 177.300 0.080 0.000 1.354 167 P CA 0.358 63.512 63.100 0.089 0.000 0.891 167 P CB 0.709 32.481 31.700 0.121 0.000 1.058 168 A N 3.128 125.985 122.820 0.061 0.000 1.922 168 A HA 0.463 4.783 4.320 -0.000 0.000 0.272 168 A C 0.533 178.140 177.584 0.038 0.000 1.356 168 A CA -0.355 51.713 52.037 0.051 0.000 1.041 168 A CB -0.330 18.699 19.000 0.048 0.000 1.197 168 A HN 0.429 nan 8.150 nan 0.000 0.533 169 G N 0.455 109.277 108.800 0.036 0.000 3.702 169 G HA2 0.314 4.274 3.960 -0.000 0.000 0.288 169 G HA3 0.314 4.274 3.960 -0.000 0.000 0.288 169 G C 0.025 174.940 174.900 0.024 0.000 1.193 169 G CA -0.163 44.953 45.100 0.028 0.000 0.952 169 G HN 0.668 nan 8.290 nan 0.000 0.544 170 N N 0.773 119.488 118.700 0.024 0.000 2.908 170 N HA 0.485 5.225 4.740 -0.000 0.000 0.316 170 N C 0.288 175.806 175.510 0.013 0.000 1.619 170 N CA -0.398 52.664 53.050 0.019 0.000 1.045 170 N CB 1.277 39.778 38.487 0.023 0.000 1.357 170 N HN 0.286 nan 8.380 nan 0.000 0.501 171 A N 0.000 122.827 122.820 0.012 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.041 52.037 0.007 0.000 0.836 171 A CB 0.000 19.005 19.000 0.009 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486