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 1to0_1_A DATA FIRST_RESID 2 DATA SEQUENCE NINIVTIGKL KEKYLKQGIE EYTKRLSAYA KIDIIELPDE KXXXXXXXXX DATA SEQUENCE XKIIKDKEGD RILSKISPDA HVIALAIEGK XKTSEELADT IDKLATYGKS DATA SEQUENCE KVTFVIGGSL GLSDTVXKRA DEKLSFSKXT FPHQLXRLIL VEQIYRAFRI DATA SEQUENCE NRGEPY 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.587 175.510 0.128 0.000 1.280 2 N CA 0.000 53.111 53.050 0.102 0.000 0.885 2 N CB 0.000 38.531 38.487 0.073 0.000 1.341 3 I N 1.992 122.654 120.570 0.153 0.000 2.389 3 I HA 0.350 4.520 4.170 0.000 0.000 0.288 3 I C -0.449 175.770 176.117 0.170 0.000 0.999 3 I CA -0.434 60.986 61.300 0.200 0.000 1.129 3 I CB 1.570 39.755 38.000 0.309 0.000 1.288 3 I HN 0.401 nan 8.210 nan 0.000 0.444 4 N N 6.494 125.289 118.700 0.158 0.000 2.384 4 N HA 0.651 5.391 4.740 0.000 0.000 0.301 4 N C -1.127 174.491 175.510 0.179 0.000 1.133 4 N CA -0.774 52.354 53.050 0.130 0.000 0.853 4 N CB 2.477 41.013 38.487 0.082 0.000 1.241 4 N HN 0.377 nan 8.380 nan 0.000 0.502 5 I N 2.192 122.847 120.570 0.142 0.000 2.439 5 I HA 0.241 4.411 4.170 0.000 0.000 0.283 5 I C -0.807 175.361 176.117 0.086 0.000 1.023 5 I CA -0.731 60.660 61.300 0.151 0.000 1.100 5 I CB 1.849 39.916 38.000 0.111 0.000 1.238 5 I HN 0.138 nan 8.210 nan 0.000 0.445 6 V N 5.313 125.275 119.914 0.079 0.000 2.333 6 V HA 0.374 4.495 4.120 0.000 0.000 0.274 6 V C 0.221 176.328 176.094 0.022 0.000 1.028 6 V CA -0.145 62.179 62.300 0.039 0.000 0.851 6 V CB 1.425 33.265 31.823 0.028 0.000 1.000 6 V HN 0.777 nan 8.190 nan 0.000 0.456 7 T N 5.666 120.219 114.554 -0.002 0.000 2.916 7 T HA 0.681 5.031 4.350 0.000 0.000 0.292 7 T C -0.663 173.993 174.700 -0.072 0.000 1.055 7 T CA -0.526 61.554 62.100 -0.034 0.000 1.009 7 T CB 1.347 70.194 68.868 -0.034 0.000 1.118 7 T HN 0.377 nan 8.240 nan 0.000 0.497 8 I N 3.014 123.504 120.570 -0.133 0.000 2.304 8 I HA 0.588 4.758 4.170 0.000 0.000 0.291 8 I C 0.586 176.532 176.117 -0.286 0.000 1.018 8 I CA 0.014 61.212 61.300 -0.170 0.000 1.260 8 I CB 1.098 39.001 38.000 -0.161 0.000 1.390 8 I HN 1.016 nan 8.210 nan 0.000 0.475 9 G N 5.126 113.823 108.800 -0.171 0.000 3.326 9 G HA2 -0.105 3.855 3.960 0.000 0.000 0.681 9 G HA3 -0.105 3.855 3.960 0.000 0.000 0.681 9 G C -1.059 173.812 174.900 -0.048 0.000 1.255 9 G CA -1.118 43.901 45.100 -0.135 0.000 0.976 9 G HN 0.536 nan 8.290 nan 0.000 0.563 10 K N 1.871 122.263 120.400 -0.012 0.000 2.310 10 K HA 0.421 4.741 4.320 0.000 0.000 0.290 10 K C 0.908 177.519 176.600 0.018 0.000 1.077 10 K CA -0.465 55.822 56.287 -0.001 0.000 0.922 10 K CB 1.492 33.992 32.500 0.001 0.000 1.057 10 K HN 0.556 nan 8.250 nan 0.000 0.479 11 L N 3.491 124.721 121.223 0.011 0.000 2.410 11 L HA 0.005 4.345 4.340 0.000 0.000 0.273 11 L C 0.352 177.219 176.870 -0.006 0.000 1.144 11 L CA 0.197 55.040 54.840 0.006 0.000 0.863 11 L CB 0.585 42.630 42.059 -0.022 0.000 1.140 11 L HN 0.567 nan 8.230 nan 0.000 0.463 12 K N 2.151 122.551 120.400 -0.001 0.000 2.214 12 K HA 0.096 4.416 4.320 0.000 0.000 0.210 12 K C -0.303 176.295 176.600 -0.004 0.000 1.036 12 K CA 0.269 56.559 56.287 0.004 0.000 0.958 12 K CB 0.010 32.522 32.500 0.021 0.000 0.973 12 K HN 0.548 nan 8.250 nan 0.000 0.466 13 E N 2.803 123.004 120.200 0.001 0.000 3.306 13 E HA -0.169 4.181 4.350 0.000 0.000 0.230 13 E C 0.313 176.885 176.600 -0.047 0.000 0.992 13 E CA 0.482 56.899 56.400 0.027 0.000 0.938 13 E CB -0.339 29.369 29.700 0.013 0.000 0.904 13 E HN 0.288 nan 8.360 nan 0.000 0.568 14 K N 2.509 122.927 120.400 0.030 0.000 2.515 14 K HA -0.232 4.088 4.320 0.000 0.000 0.196 14 K C 1.445 178.063 176.600 0.030 0.000 1.038 14 K CA 1.204 57.498 56.287 0.011 0.000 0.967 14 K CB -0.327 32.191 32.500 0.032 0.000 0.780 14 K HN 0.657 nan 8.250 nan 0.000 0.483 15 Y N 0.283 120.580 120.300 -0.005 0.000 2.184 15 Y HA 0.032 4.582 4.550 -0.000 0.000 0.290 15 Y C 1.826 177.724 175.900 -0.003 0.000 1.129 15 Y CA 0.397 58.493 58.100 -0.007 0.000 1.144 15 Y CB -0.463 37.991 38.460 -0.010 0.000 0.995 15 Y HN -0.131 nan 8.280 nan 0.000 0.513 16 L N 0.607 121.248 121.223 -0.970 0.000 2.017 16 L HA -0.163 4.177 4.340 0.000 0.000 0.208 16 L C 2.772 179.476 176.870 -0.277 0.000 1.073 16 L CA 1.858 56.270 54.840 -0.714 0.000 0.745 16 L CB -0.583 41.022 42.059 -0.756 0.000 0.894 16 L HN 0.207 nan 8.230 nan 0.000 0.432 17 K N -0.151 120.123 120.400 -0.210 0.000 2.044 17 K HA -0.304 4.016 4.320 0.000 0.000 0.210 17 K C 2.220 178.786 176.600 -0.057 0.000 1.049 17 K CA 1.920 58.147 56.287 -0.099 0.000 0.927 17 K CB -0.129 32.331 32.500 -0.067 0.000 0.713 17 K HN 0.253 nan 8.250 nan 0.000 0.443 18 Q N -0.510 119.266 119.800 -0.039 0.000 2.061 18 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 18 Q C 1.982 177.975 176.000 -0.011 0.000 0.984 18 Q CA 2.034 57.829 55.803 -0.014 0.000 0.846 18 Q CB -0.342 28.405 28.738 0.015 0.000 0.902 18 Q HN 0.470 nan 8.270 nan 0.000 0.421 19 G N 0.955 109.758 108.800 0.005 0.000 2.421 19 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 19 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 19 G C 1.419 176.380 174.900 0.103 0.000 1.171 19 G CA 0.999 46.136 45.100 0.062 0.000 0.775 19 G HN 0.389 nan 8.290 nan 0.000 0.543 20 I N 0.543 121.133 120.570 0.034 0.000 2.179 20 I HA -0.129 4.041 4.170 0.000 0.000 0.242 20 I C 2.784 178.922 176.117 0.036 0.000 1.088 20 I CA 1.032 62.355 61.300 0.038 0.000 1.357 20 I CB -0.201 37.787 38.000 -0.021 0.000 1.051 20 I HN 0.126 nan 8.210 nan 0.000 0.409 21 E N 0.766 120.966 120.200 -0.000 0.000 2.038 21 E HA -0.306 4.044 4.350 0.000 0.000 0.195 21 E C 2.010 178.590 176.600 -0.035 0.000 1.000 21 E CA 1.524 57.915 56.400 -0.014 0.000 0.803 21 E CB -0.388 29.298 29.700 -0.024 0.000 0.750 21 E HN 0.538 nan 8.360 nan 0.000 0.448 22 E N -0.334 119.825 120.200 -0.067 0.000 2.130 22 E HA -0.213 4.137 4.350 0.000 0.000 0.196 22 E C 1.850 178.292 176.600 -0.263 0.000 0.998 22 E CA 1.135 57.432 56.400 -0.171 0.000 0.806 22 E CB -0.081 29.483 29.700 -0.227 0.000 0.738 22 E HN 0.247 nan 8.360 nan 0.000 0.459 23 Y N -0.580 119.640 120.300 -0.133 0.000 2.269 23 Y HA -0.059 4.491 4.550 0.000 0.000 0.294 23 Y C 2.627 178.450 175.900 -0.128 0.000 1.120 23 Y CA 1.495 59.480 58.100 -0.193 0.000 1.159 23 Y CB -0.484 37.878 38.460 -0.164 0.000 1.024 23 Y HN 0.046 nan 8.280 nan 0.000 0.532 24 T N -0.175 114.427 114.554 0.080 0.000 3.025 24 T HA -0.171 4.179 4.350 0.000 0.000 0.270 24 T C 1.977 176.686 174.700 0.015 0.000 1.126 24 T CA 1.327 63.455 62.100 0.045 0.000 1.105 24 T CB -0.195 68.692 68.868 0.031 0.000 0.884 24 T HN 0.294 nan 8.240 nan 0.000 0.522 25 K N -0.262 120.128 120.400 -0.016 0.000 2.044 25 K HA 0.007 4.327 4.320 0.000 0.000 0.204 25 K C 2.339 178.936 176.600 -0.005 0.000 1.049 25 K CA 0.753 57.026 56.287 -0.024 0.000 0.945 25 K CB 0.025 32.493 32.500 -0.053 0.000 0.724 25 K HN 0.094 nan 8.250 nan 0.000 0.440 26 R N 0.764 121.251 120.500 -0.022 0.000 2.189 26 R HA 0.015 4.355 4.340 0.000 0.000 0.223 26 R C 2.066 178.472 176.300 0.178 0.000 1.092 26 R CA 0.732 56.873 56.100 0.068 0.000 0.989 26 R CB -0.314 29.983 30.300 -0.005 0.000 0.876 26 R HN 0.238 nan 8.270 nan 0.000 0.457 27 L N -0.525 120.763 121.223 0.109 0.000 2.072 27 L HA -0.097 4.243 4.340 0.000 0.000 0.205 27 L C 1.725 178.594 176.870 -0.001 0.000 1.079 27 L CA 1.087 55.945 54.840 0.029 0.000 0.752 27 L CB -0.269 41.790 42.059 0.000 0.000 0.906 27 L HN 0.138 nan 8.230 nan 0.000 0.436 28 S N -0.041 115.668 115.700 0.014 0.000 2.520 28 S HA -0.154 4.316 4.470 0.000 0.000 0.249 28 S C 1.851 176.450 174.600 -0.001 0.000 0.983 28 S CA 0.955 59.154 58.200 -0.002 0.000 0.958 28 S CB -0.193 63.008 63.200 0.001 0.000 0.750 28 S HN 0.495 nan 8.310 nan 0.000 0.527 29 A N -0.698 122.152 122.820 0.050 0.000 2.169 29 A HA 0.177 4.497 4.320 0.000 0.000 0.212 29 A C 1.304 178.778 177.584 -0.183 0.000 1.153 29 A CA 0.550 52.566 52.037 -0.034 0.000 0.756 29 A CB -0.200 18.801 19.000 0.002 0.000 0.813 29 A HN 0.554 nan 8.150 nan 0.000 0.471 30 Y N -1.603 118.573 120.300 -0.206 0.000 2.430 30 Y HA 0.594 5.144 4.550 -0.000 0.000 0.254 30 Y C 0.710 176.448 175.900 -0.270 0.000 1.088 30 Y CA -0.104 57.839 58.100 -0.262 0.000 1.267 30 Y CB 0.556 38.714 38.460 -0.502 0.000 1.204 30 Y HN 0.317 nan 8.280 nan 0.000 0.515 31 A N -0.236 122.512 122.820 -0.120 0.000 2.601 31 A HA 0.394 4.714 4.320 0.000 0.000 0.303 31 A C -1.570 175.984 177.584 -0.051 0.000 1.004 31 A CA -1.042 50.957 52.037 -0.063 0.000 0.742 31 A CB 0.766 19.750 19.000 -0.025 0.000 1.250 31 A HN -0.182 nan 8.150 nan 0.000 0.406 32 K N 1.801 122.200 120.400 -0.002 0.000 2.205 32 K HA 0.607 4.927 4.320 0.000 0.000 0.279 32 K C -0.372 176.247 176.600 0.033 0.000 1.027 32 K CA -0.276 56.016 56.287 0.008 0.000 0.932 32 K CB 0.460 32.968 32.500 0.013 0.000 1.032 32 K HN 0.952 nan 8.250 nan 0.000 0.466 33 I N 0.312 120.904 120.570 0.036 0.000 2.569 33 I HA 0.494 4.664 4.170 0.000 0.000 0.296 33 I C -0.809 175.339 176.117 0.052 0.000 1.028 33 I CA -0.640 60.699 61.300 0.064 0.000 1.082 33 I CB 2.275 40.325 38.000 0.084 0.000 1.264 33 I HN 0.251 nan 8.210 nan 0.000 0.429 34 D N 7.151 127.587 120.400 0.059 0.000 2.505 34 D HA 0.496 5.136 4.640 0.000 0.000 0.249 34 D C -0.568 175.762 176.300 0.049 0.000 1.082 34 D CA -0.153 53.874 54.000 0.044 0.000 0.839 34 D CB 3.175 43.997 40.800 0.038 0.000 1.317 34 D HN 0.488 nan 8.370 nan 0.000 0.497 35 I N 2.463 123.054 120.570 0.035 0.000 2.321 35 I HA 0.295 4.465 4.170 0.000 0.000 0.291 35 I C 0.206 176.336 176.117 0.021 0.000 0.998 35 I CA -0.605 60.714 61.300 0.031 0.000 1.227 35 I CB 1.190 39.200 38.000 0.018 0.000 1.368 35 I HN 0.149 nan 8.210 nan 0.000 0.466 36 I N 6.819 127.402 120.570 0.022 0.000 2.307 36 I HA 0.231 4.401 4.170 0.000 0.000 0.289 36 I C 0.097 176.214 176.117 0.001 0.000 1.021 36 I CA -0.380 60.927 61.300 0.012 0.000 1.224 36 I CB 0.649 38.658 38.000 0.015 0.000 1.376 36 I HN 0.559 nan 8.210 nan 0.000 0.470 37 E N 7.108 127.304 120.200 -0.006 0.000 2.216 37 E HA 0.581 4.931 4.350 0.000 0.000 0.279 37 E C -0.965 175.623 176.600 -0.021 0.000 0.997 37 E CA -0.690 55.699 56.400 -0.018 0.000 0.817 37 E CB 2.294 31.984 29.700 -0.016 0.000 1.096 37 E HN 0.461 nan 8.360 nan 0.000 0.393 38 L N 4.055 125.258 121.223 -0.033 0.000 2.346 38 L HA 0.454 4.794 4.340 0.000 0.000 0.274 38 L C -2.180 174.669 176.870 -0.035 0.000 1.007 38 L CA -2.458 52.364 54.840 -0.030 0.000 0.818 38 L CB 1.739 43.779 42.059 -0.032 0.000 1.284 38 L HN 0.318 nan 8.230 nan 0.000 0.424 39 P HA 0.065 nan 4.420 nan 0.000 0.271 39 P C -1.650 175.635 177.300 -0.026 0.000 1.216 39 P CA -0.077 63.011 63.100 -0.020 0.000 0.771 39 P CB 0.926 32.619 31.700 -0.011 0.000 0.864 40 D N 1.481 121.866 120.400 -0.025 0.000 2.450 40 D HA 0.270 4.910 4.640 0.000 0.000 0.238 40 D C -0.662 175.635 176.300 -0.005 0.000 1.020 40 D CA -0.709 53.276 54.000 -0.024 0.000 1.010 40 D CB 1.561 42.333 40.800 -0.047 0.000 1.342 40 D HN 0.191 nan 8.370 nan 0.000 0.530 41 E N 0.783 120.983 120.200 -0.000 0.000 2.146 41 E HA 0.292 4.642 4.350 0.000 0.000 0.282 41 E C -0.138 176.473 176.600 0.018 0.000 0.989 41 E CA -0.435 55.970 56.400 0.008 0.000 0.799 41 E CB 1.493 31.197 29.700 0.006 0.000 1.088 41 E HN 0.409 nan 8.360 nan 0.000 0.397 54 I N 0.226 120.797 120.570 0.001 0.000 2.423 54 I HA -0.088 4.082 4.170 0.000 0.000 0.254 54 I C 2.158 178.274 176.117 -0.001 0.000 1.151 54 I CA 1.116 62.416 61.300 -0.000 0.000 1.421 54 I CB -0.332 37.668 38.000 -0.000 0.000 1.079 54 I HN 0.205 nan 8.210 nan 0.000 0.431 55 I N 1.416 121.986 120.570 -0.000 0.000 2.353 55 I HA -0.202 3.968 4.170 0.000 0.000 0.248 55 I C 2.483 178.598 176.117 -0.003 0.000 1.119 55 I CA 1.471 62.770 61.300 -0.001 0.000 1.417 55 I CB -0.551 37.450 38.000 0.002 0.000 1.078 55 I HN 0.190 nan 8.210 nan 0.000 0.421 56 K N 0.304 120.703 120.400 -0.001 0.000 2.026 56 K HA -0.200 4.120 4.320 0.000 0.000 0.208 56 K C 1.692 178.289 176.600 -0.005 0.000 1.048 56 K CA 1.903 58.189 56.287 -0.003 0.000 0.929 56 K CB -0.260 32.240 32.500 0.000 0.000 0.713 56 K HN 0.358 nan 8.250 nan 0.000 0.439 57 D N 0.766 121.163 120.400 -0.004 0.000 2.144 57 D HA -0.175 4.465 4.640 0.000 0.000 0.200 57 D C 1.818 178.115 176.300 -0.006 0.000 0.978 57 D CA 0.986 54.983 54.000 -0.005 0.000 0.833 57 D CB -0.030 40.767 40.800 -0.004 0.000 0.961 57 D HN 0.318 nan 8.370 nan 0.000 0.470 58 K N 1.249 121.645 120.400 -0.006 0.000 2.103 58 K HA -0.184 4.136 4.320 0.000 0.000 0.207 58 K C 1.683 178.277 176.600 -0.009 0.000 1.048 58 K CA 1.278 57.561 56.287 -0.006 0.000 0.930 58 K CB 0.099 32.596 32.500 -0.005 0.000 0.716 58 K HN 0.099 nan 8.250 nan 0.000 0.444 59 E N -0.745 119.449 120.200 -0.011 0.000 2.285 59 E HA -0.060 4.290 4.350 0.000 0.000 0.194 59 E C 1.910 178.501 176.600 -0.015 0.000 0.997 59 E CA 0.591 56.981 56.400 -0.016 0.000 0.845 59 E CB 0.068 29.756 29.700 -0.021 0.000 0.782 59 E HN 0.552 nan 8.360 nan 0.000 0.491 60 G N 2.106 110.899 108.800 -0.011 0.000 2.433 60 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 60 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 60 G C 1.166 176.060 174.900 -0.010 0.000 1.186 60 G CA 0.930 46.023 45.100 -0.011 0.000 0.779 60 G HN 0.152 nan 8.290 nan 0.000 0.543 61 D N 0.390 120.785 120.400 -0.009 0.000 2.218 61 D HA -0.073 4.567 4.640 0.000 0.000 0.204 61 D C 2.486 178.781 176.300 -0.008 0.000 0.976 61 D CA 0.640 54.636 54.000 -0.008 0.000 0.853 61 D CB -0.133 40.663 40.800 -0.007 0.000 0.939 61 D HN 0.107 nan 8.370 nan 0.000 0.481 62 R N 0.874 121.368 120.500 -0.010 0.000 2.073 62 R HA -0.003 4.337 4.340 0.000 0.000 0.234 62 R C 2.387 178.681 176.300 -0.010 0.000 1.134 62 R CA 0.763 56.856 56.100 -0.010 0.000 0.952 62 R CB -0.716 29.576 30.300 -0.014 0.000 0.850 62 R HN 0.187 nan 8.270 nan 0.000 0.433 63 I N 0.080 120.642 120.570 -0.012 0.000 2.179 63 I HA -0.297 3.874 4.170 0.000 0.000 0.242 63 I C 2.085 178.197 176.117 -0.008 0.000 1.088 63 I CA 1.244 62.538 61.300 -0.010 0.000 1.357 63 I CB -0.323 37.670 38.000 -0.011 0.000 1.051 63 I HN 0.141 nan 8.210 nan 0.000 0.409 64 L N 0.582 121.799 121.223 -0.009 0.000 2.131 64 L HA -0.193 4.147 4.340 0.000 0.000 0.210 64 L C 2.643 179.509 176.870 -0.007 0.000 1.092 64 L CA 1.635 56.470 54.840 -0.009 0.000 0.759 64 L CB -0.575 41.478 42.059 -0.010 0.000 0.903 64 L HN 0.396 nan 8.230 nan 0.000 0.435 65 S N -1.410 114.287 115.700 -0.005 0.000 2.603 65 S HA -0.048 4.422 4.470 0.000 0.000 0.229 65 S C 1.543 176.143 174.600 -0.001 0.000 0.972 65 S CA 0.422 58.620 58.200 -0.003 0.000 0.935 65 S CB -0.042 63.156 63.200 -0.003 0.000 0.769 65 S HN 0.296 nan 8.310 nan 0.000 0.536 66 K N 0.511 120.911 120.400 -0.001 0.000 2.374 66 K HA 0.429 4.749 4.320 0.000 0.000 0.202 66 K C -0.213 176.389 176.600 0.004 0.000 1.040 66 K CA -0.013 56.276 56.287 0.003 0.000 1.085 66 K CB 0.562 33.064 32.500 0.004 0.000 0.873 66 K HN 0.464 nan 8.250 nan 0.000 0.539 67 I N 1.655 122.225 120.570 -0.000 0.000 2.328 67 I HA 0.090 4.260 4.170 0.000 0.000 0.287 67 I C 0.393 176.508 176.117 -0.003 0.000 1.012 67 I CA -0.561 60.737 61.300 -0.003 0.000 1.195 67 I CB 1.637 39.630 38.000 -0.012 0.000 1.350 67 I HN -0.122 nan 8.210 nan 0.000 0.464 68 S N 8.361 124.062 115.700 0.002 0.000 2.560 68 S HA 0.157 4.627 4.470 0.000 0.000 0.284 68 S C -0.903 173.698 174.600 0.001 0.000 1.327 68 S CA -0.996 57.206 58.200 0.004 0.000 1.055 68 S CB 0.753 63.960 63.200 0.011 0.000 0.868 68 S HN 0.501 nan 8.310 nan 0.000 0.506 69 P HA -0.053 nan 4.420 nan 0.000 0.223 69 P C 0.214 177.516 177.300 0.004 0.000 1.151 69 P CA 0.872 63.971 63.100 -0.001 0.000 0.787 69 P CB -0.177 31.523 31.700 -0.001 0.000 0.788 70 D N -0.500 119.906 120.400 0.010 0.000 2.460 70 D HA 0.304 4.944 4.640 0.000 0.000 0.229 70 D C 0.106 176.423 176.300 0.028 0.000 1.170 70 D CA -0.779 53.232 54.000 0.018 0.000 0.827 70 D CB -0.348 40.463 40.800 0.019 0.000 0.973 70 D HN 0.045 nan 8.370 nan 0.000 0.496 71 A N 0.090 122.924 122.820 0.023 0.000 2.337 71 A HA 0.384 4.704 4.320 0.000 0.000 0.329 71 A C -0.695 176.911 177.584 0.037 0.000 1.146 71 A CA -0.784 51.272 52.037 0.032 0.000 0.800 71 A CB 0.764 19.771 19.000 0.012 0.000 1.220 71 A HN 0.442 nan 8.150 nan 0.000 0.472 72 H N 2.481 121.524 119.070 -0.045 0.000 2.864 72 H HA 0.354 4.910 4.556 0.000 0.000 0.281 72 H C -0.964 174.297 175.328 -0.112 0.000 1.093 72 H CA 0.135 56.142 56.048 -0.069 0.000 1.453 72 H CB 0.528 30.253 29.762 -0.062 0.000 1.462 72 H HN 0.316 nan 8.280 nan 0.000 0.480 73 V N 8.496 128.163 119.914 -0.412 0.000 2.364 73 V HA 0.155 4.275 4.120 0.000 0.000 0.272 73 V C 0.618 176.467 176.094 -0.409 0.000 1.036 73 V CA -0.430 61.673 62.300 -0.328 0.000 0.880 73 V CB 0.975 32.685 31.823 -0.189 0.000 0.991 73 V HN 0.630 nan 8.190 nan 0.000 0.460 74 I N 4.859 125.211 120.570 -0.363 0.000 2.330 74 I HA 0.525 4.695 4.170 0.000 0.000 0.286 74 I C 0.572 176.669 176.117 -0.033 0.000 1.025 74 I CA -0.281 60.869 61.300 -0.250 0.000 1.197 74 I CB 1.325 39.074 38.000 -0.418 0.000 1.358 74 I HN 0.661 nan 8.210 nan 0.000 0.467 75 A N 7.422 130.240 122.820 -0.004 0.000 2.289 75 A HA 0.612 4.932 4.320 0.000 0.000 0.298 75 A C -0.523 177.129 177.584 0.114 0.000 1.208 75 A CA -0.459 51.609 52.037 0.052 0.000 0.845 75 A CB 0.338 19.346 19.000 0.012 0.000 1.125 75 A HN 0.599 nan 8.150 nan 0.000 0.517 76 L N 2.657 123.970 121.223 0.149 0.000 2.295 76 L HA 0.507 4.847 4.340 0.000 0.000 0.288 76 L C 0.586 177.518 176.870 0.104 0.000 1.079 76 L CA 0.830 55.773 54.840 0.173 0.000 0.830 76 L CB 0.604 42.757 42.059 0.156 0.000 1.200 76 L HN 0.749 nan 8.230 nan 0.000 0.438 77 A N 2.845 125.722 122.820 0.094 0.000 2.386 77 A HA 0.521 4.841 4.320 0.000 0.000 0.311 77 A C 0.774 178.384 177.584 0.043 0.000 1.068 77 A CA -0.544 51.525 52.037 0.052 0.000 0.743 77 A CB 0.770 19.790 19.000 0.034 0.000 1.258 77 A HN 0.612 nan 8.150 nan 0.000 0.429 78 I N 1.323 121.899 120.570 0.011 0.000 2.335 78 I HA -0.240 3.930 4.170 0.000 0.000 0.251 78 I C 2.164 178.275 176.117 -0.010 0.000 1.129 78 I CA 2.519 63.808 61.300 -0.019 0.000 1.402 78 I CB -0.065 37.909 38.000 -0.044 0.000 1.069 78 I HN 0.852 nan 8.210 nan 0.000 0.424 79 E N -0.276 119.924 120.200 -0.001 0.000 2.481 79 E HA 0.081 4.431 4.350 0.000 0.000 0.195 79 E C 1.396 178.000 176.600 0.007 0.000 1.047 79 E CA 0.448 56.848 56.400 -0.001 0.000 0.867 79 E CB -0.519 29.180 29.700 -0.000 0.000 0.858 79 E HN 0.458 nan 8.360 nan 0.000 0.513 80 G N 1.368 110.180 108.800 0.020 0.000 2.716 80 G HA2 0.088 4.048 3.960 0.000 0.000 0.251 80 G HA3 0.088 4.048 3.960 0.000 0.000 0.251 80 G C -0.318 174.593 174.900 0.018 0.000 1.224 80 G CA -0.541 44.575 45.100 0.027 0.000 0.891 80 G HN -0.000 nan 8.290 nan 0.000 0.561 84 T N -2.158 112.352 114.554 -0.073 0.000 2.936 84 T HA 0.256 4.606 4.350 0.000 0.000 0.282 84 T C 0.915 175.573 174.700 -0.070 0.000 1.003 84 T CA -0.634 61.427 62.100 -0.066 0.000 1.005 84 T CB 1.495 70.340 68.868 -0.039 0.000 1.097 84 T HN 0.382 nan 8.240 nan 0.000 0.532 85 S N 0.452 116.119 115.700 -0.055 0.000 2.440 85 S HA -0.117 4.353 4.470 0.000 0.000 0.240 85 S C 1.697 176.276 174.600 -0.034 0.000 1.014 85 S CA 1.397 59.573 58.200 -0.040 0.000 0.980 85 S CB -0.469 62.728 63.200 -0.005 0.000 0.775 85 S HN 0.795 nan 8.310 nan 0.000 0.499 86 E N 1.439 121.620 120.200 -0.031 0.000 2.051 86 E HA -0.034 4.316 4.350 0.000 0.000 0.189 86 E C 1.960 178.540 176.600 -0.034 0.000 0.979 86 E CA 0.849 57.231 56.400 -0.029 0.000 0.803 86 E CB -0.217 29.469 29.700 -0.022 0.000 0.761 86 E HN 0.554 nan 8.360 nan 0.000 0.451 87 E N 0.342 120.522 120.200 -0.034 0.000 2.338 87 E HA -0.095 4.255 4.350 0.000 0.000 0.197 87 E C 1.695 178.279 176.600 -0.027 0.000 1.007 87 E CA 0.302 56.685 56.400 -0.028 0.000 0.849 87 E CB 0.069 29.752 29.700 -0.028 0.000 0.774 87 E HN 0.142 nan 8.360 nan 0.000 0.506 88 L N 0.155 121.355 121.223 -0.038 0.000 2.249 88 L HA 0.129 4.469 4.340 0.000 0.000 0.207 88 L C 2.127 178.976 176.870 -0.035 0.000 1.090 88 L CA 1.143 55.969 54.840 -0.024 0.000 0.802 88 L CB -0.512 41.518 42.059 -0.047 0.000 0.947 88 L HN 0.050 nan 8.230 nan 0.000 0.453 89 A N -0.240 122.544 122.820 -0.060 0.000 1.930 89 A HA -0.237 4.083 4.320 0.000 0.000 0.217 89 A C 2.064 179.588 177.584 -0.099 0.000 1.175 89 A CA 1.648 53.623 52.037 -0.102 0.000 0.627 89 A CB -0.601 18.346 19.000 -0.088 0.000 0.815 89 A HN 0.587 nan 8.150 nan 0.000 0.443 90 D N -0.005 120.357 120.400 -0.063 0.000 2.084 90 D HA -0.161 4.479 4.640 0.000 0.000 0.196 90 D C 2.069 178.339 176.300 -0.049 0.000 0.985 90 D CA 2.340 56.307 54.000 -0.055 0.000 0.826 90 D CB -0.213 40.566 40.800 -0.036 0.000 0.978 90 D HN 0.465 nan 8.370 nan 0.000 0.456 91 T N -0.947 113.594 114.554 -0.021 0.000 2.977 91 T HA -0.068 4.282 4.350 0.000 0.000 0.271 91 T C 2.304 176.995 174.700 -0.014 0.000 1.105 91 T CA 0.593 62.696 62.100 0.005 0.000 1.116 91 T CB -0.430 68.465 68.868 0.044 0.000 0.878 91 T HN 0.213 nan 8.240 nan 0.000 0.509 92 I N 0.847 121.388 120.570 -0.047 0.000 2.480 92 I HA -0.000 4.170 4.170 0.000 0.000 0.251 92 I C 2.540 178.586 176.117 -0.120 0.000 1.124 92 I CA 1.125 62.376 61.300 -0.081 0.000 1.444 92 I CB -0.204 37.691 38.000 -0.176 0.000 1.098 92 I HN 0.192 nan 8.210 nan 0.000 0.428 93 D N 1.337 121.658 120.400 -0.131 0.000 2.137 93 D HA -0.114 4.526 4.640 0.000 0.000 0.202 93 D C 1.944 178.169 176.300 -0.125 0.000 0.970 93 D CA 1.137 55.064 54.000 -0.121 0.000 0.837 93 D CB 0.144 40.877 40.800 -0.112 0.000 0.981 93 D HN 0.123 nan 8.370 nan 0.000 0.475 94 K N -0.020 120.300 120.400 -0.134 0.000 2.515 94 K HA -0.004 4.316 4.320 0.000 0.000 0.196 94 K C 1.914 178.350 176.600 -0.274 0.000 1.038 94 K CA 0.151 56.301 56.287 -0.229 0.000 0.967 94 K CB 0.293 32.692 32.500 -0.168 0.000 0.780 94 K HN 0.256 nan 8.250 nan 0.000 0.483 95 L N -0.111 121.041 121.223 -0.119 0.000 2.202 95 L HA -0.004 4.336 4.340 0.000 0.000 0.205 95 L C 2.444 179.280 176.870 -0.057 0.000 1.083 95 L CA 0.437 55.245 54.840 -0.054 0.000 0.790 95 L CB -0.352 41.651 42.059 -0.093 0.000 0.942 95 L HN 0.118 nan 8.230 nan 0.000 0.452 96 A N -0.755 122.024 122.820 -0.068 0.000 2.024 96 A HA -0.256 4.064 4.320 0.000 0.000 0.220 96 A C 2.379 179.923 177.584 -0.065 0.000 1.164 96 A CA 2.419 54.432 52.037 -0.039 0.000 0.643 96 A CB -0.744 18.240 19.000 -0.026 0.000 0.806 96 A HN 0.377 nan 8.150 nan 0.000 0.451 97 T N -2.787 111.675 114.554 -0.154 0.000 3.054 97 T HA 0.007 4.357 4.350 0.000 0.000 0.259 97 T C 1.091 175.697 174.700 -0.156 0.000 1.092 97 T CA 0.638 62.626 62.100 -0.187 0.000 1.121 97 T CB -0.367 68.328 68.868 -0.289 0.000 0.912 97 T HN 0.461 nan 8.240 nan 0.000 0.489 98 Y N 1.309 121.573 120.300 -0.060 0.000 2.502 98 Y HA 0.379 4.929 4.550 0.000 0.000 0.295 98 Y C 1.818 177.690 175.900 -0.046 0.000 1.193 98 Y CA -0.531 57.532 58.100 -0.061 0.000 1.295 98 Y CB -0.558 37.843 38.460 -0.098 0.000 1.059 98 Y HN 0.347 nan 8.280 nan 0.000 0.514 99 G N 0.906 109.757 108.800 0.084 0.000 2.198 99 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 99 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 99 G C -0.033 174.898 174.900 0.053 0.000 1.042 99 G CA -0.215 44.919 45.100 0.055 0.000 0.791 99 G HN 0.388 nan 8.290 nan 0.000 0.502 100 K N 0.586 121.016 120.400 0.050 0.000 2.527 100 K HA 0.465 4.785 4.320 0.000 0.000 0.240 100 K C 1.178 177.802 176.600 0.040 0.000 0.989 100 K CA 0.065 56.377 56.287 0.042 0.000 0.985 100 K CB 1.241 33.750 32.500 0.015 0.000 1.221 100 K HN 0.297 nan 8.250 nan 0.000 0.458 101 S N 1.341 117.069 115.700 0.045 0.000 2.503 101 S HA 0.015 4.485 4.470 0.000 0.000 0.217 101 S C 0.654 175.292 174.600 0.063 0.000 0.999 101 S CA 0.063 58.294 58.200 0.052 0.000 0.914 101 S CB 0.045 63.272 63.200 0.045 0.000 0.782 101 S HN 0.350 nan 8.310 nan 0.000 0.520 102 K N 1.829 122.265 120.400 0.060 0.000 2.316 102 K HA 0.553 4.873 4.320 0.000 0.000 0.267 102 K C -1.623 175.016 176.600 0.065 0.000 1.025 102 K CA -0.411 55.912 56.287 0.061 0.000 0.896 102 K CB 1.281 33.809 32.500 0.047 0.000 1.124 102 K HN 0.069 nan 8.250 nan 0.000 0.451 103 V N 3.454 123.407 119.914 0.064 0.000 2.495 103 V HA 0.450 4.570 4.120 0.000 0.000 0.298 103 V C -0.498 175.584 176.094 -0.020 0.000 1.031 103 V CA -0.740 61.573 62.300 0.021 0.000 0.871 103 V CB 1.953 33.791 31.823 0.025 0.000 0.988 103 V HN 0.781 nan 8.190 nan 0.000 0.432 104 T N 5.095 119.581 114.554 -0.113 0.000 2.841 104 T HA 0.629 4.979 4.350 0.000 0.000 0.285 104 T C -0.801 173.797 174.700 -0.170 0.000 0.991 104 T CA -0.190 61.871 62.100 -0.065 0.000 0.966 104 T CB 0.875 69.732 68.868 -0.018 0.000 0.962 104 T HN 0.276 nan 8.240 nan 0.000 0.438 105 F N 1.927 121.907 119.950 0.050 0.000 2.399 105 F HA 0.595 5.122 4.527 -0.000 0.000 0.334 105 F C 0.185 176.000 175.800 0.024 0.000 1.097 105 F CA -0.759 57.270 58.000 0.048 0.000 1.076 105 F CB 1.344 40.387 39.000 0.072 0.000 1.162 105 F HN 0.161 nan 8.300 nan 0.000 0.495 106 V N 5.264 125.293 119.914 0.191 0.000 2.409 106 V HA 0.415 4.535 4.120 0.000 0.000 0.291 106 V C -0.238 175.910 176.094 0.089 0.000 1.020 106 V CA -0.690 61.670 62.300 0.100 0.000 0.848 106 V CB 1.585 33.434 31.823 0.043 0.000 0.990 106 V HN 0.501 nan 8.190 nan 0.000 0.430 107 I N 4.529 125.131 120.570 0.053 0.000 2.382 107 I HA 0.502 4.672 4.170 0.000 0.000 0.285 107 I C 1.026 177.141 176.117 -0.003 0.000 1.007 107 I CA -0.301 61.017 61.300 0.030 0.000 1.142 107 I CB 1.604 39.614 38.000 0.016 0.000 1.289 107 I HN 0.691 nan 8.210 nan 0.000 0.453 108 G N 3.891 112.694 108.800 0.005 0.000 2.651 108 G HA2 0.450 4.410 3.960 0.000 0.000 0.260 108 G HA3 0.450 4.410 3.960 0.000 0.000 0.260 108 G C 0.474 175.344 174.900 -0.050 0.000 1.216 108 G CA -0.161 44.927 45.100 -0.019 0.000 0.913 108 G HN 0.682 nan 8.290 nan 0.000 0.535 109 G N -1.328 107.426 108.800 -0.076 0.000 2.516 109 G HA2 0.291 4.251 3.960 0.000 0.000 0.276 109 G HA3 0.291 4.251 3.960 0.000 0.000 0.276 109 G C 1.434 176.380 174.900 0.076 0.000 1.390 109 G CA 0.607 45.641 45.100 -0.112 0.000 1.050 109 G HN 0.698 nan 8.290 nan 0.000 0.519 110 S N -1.373 114.429 115.700 0.170 0.000 2.419 110 S HA -0.060 4.410 4.470 0.000 0.000 0.233 110 S C 2.456 177.104 174.600 0.080 0.000 1.016 110 S CA 1.054 59.354 58.200 0.167 0.000 0.974 110 S CB -0.369 62.920 63.200 0.148 0.000 0.786 110 S HN 0.394 nan 8.310 nan 0.000 0.492 111 L N 0.083 121.337 121.223 0.051 0.000 2.072 111 L HA 0.229 4.569 4.340 0.000 0.000 0.205 111 L C 1.433 178.318 176.870 0.024 0.000 1.079 111 L CA 0.779 55.637 54.840 0.030 0.000 0.752 111 L CB -0.387 41.682 42.059 0.018 0.000 0.906 111 L HN 0.574 nan 8.230 nan 0.000 0.436 112 G N -1.298 107.516 108.800 0.022 0.000 2.316 112 G HA2 -0.025 3.935 3.960 0.000 0.000 0.349 112 G HA3 -0.025 3.935 3.960 0.000 0.000 0.349 112 G C -1.422 173.483 174.900 0.008 0.000 1.274 112 G CA -0.946 44.164 45.100 0.018 0.000 1.018 112 G HN -0.070 nan 8.290 nan 0.000 0.486 113 L N 1.088 122.316 121.223 0.007 0.000 2.307 113 L HA 0.601 4.941 4.340 0.000 0.000 0.282 113 L C 1.402 178.272 176.870 -0.000 0.000 1.051 113 L CA -0.509 54.332 54.840 0.003 0.000 0.804 113 L CB 1.605 43.668 42.059 0.006 0.000 1.197 113 L HN 0.771 nan 8.230 nan 0.000 0.431 114 S N 0.969 116.667 115.700 -0.003 0.000 2.592 114 S HA -0.054 4.416 4.470 0.000 0.000 0.256 114 S C 0.795 175.392 174.600 -0.005 0.000 1.369 114 S CA 0.054 58.251 58.200 -0.004 0.000 0.984 114 S CB 0.562 63.759 63.200 -0.006 0.000 0.919 114 S HN 0.723 nan 8.310 nan 0.000 0.576 115 D N 0.646 121.043 120.400 -0.005 0.000 2.149 115 D HA -0.023 4.617 4.640 0.000 0.000 0.201 115 D C 1.812 178.107 176.300 -0.009 0.000 0.972 115 D CA 1.536 55.532 54.000 -0.006 0.000 0.835 115 D CB -0.810 39.987 40.800 -0.006 0.000 0.966 115 D HN 0.552 nan 8.370 nan 0.000 0.476 116 T N 0.635 115.184 114.554 -0.009 0.000 2.867 116 T HA -0.026 4.324 4.350 0.000 0.000 0.268 116 T C 1.298 175.989 174.700 -0.014 0.000 1.057 116 T CA 0.366 62.459 62.100 -0.011 0.000 1.136 116 T CB -0.229 68.633 68.868 -0.010 0.000 0.874 116 T HN -0.013 nan 8.240 nan 0.000 0.466 120 R N 1.968 122.449 120.500 -0.032 0.000 2.193 120 R HA 0.250 4.590 4.340 0.000 0.000 0.213 120 R C 0.145 176.408 176.300 -0.061 0.000 1.055 120 R CA 1.097 57.173 56.100 -0.040 0.000 0.995 120 R CB -0.029 30.250 30.300 -0.034 0.000 0.893 120 R HN 0.140 nan 8.270 nan 0.000 0.459 121 A N 1.039 123.821 122.820 -0.064 0.000 2.520 121 A HA 0.064 4.384 4.320 0.000 0.000 0.245 121 A C 0.041 177.555 177.584 -0.117 0.000 1.072 121 A CA 0.076 52.056 52.037 -0.095 0.000 0.761 121 A CB 0.184 19.144 19.000 -0.067 0.000 1.004 121 A HN 0.434 nan 8.150 nan 0.000 0.499 122 D N 0.572 120.849 120.400 -0.206 0.000 2.347 122 D HA 0.057 4.697 4.640 0.000 0.000 0.213 122 D C 0.461 176.672 176.300 -0.148 0.000 0.985 122 D CA 1.079 54.957 54.000 -0.204 0.000 0.879 122 D CB 0.508 41.073 40.800 -0.392 0.000 0.919 122 D HN 0.825 nan 8.370 nan 0.000 0.526 123 E N -0.022 120.085 120.200 -0.155 0.000 2.388 123 E HA 0.200 4.550 4.350 0.000 0.000 0.281 123 E C -1.647 174.929 176.600 -0.040 0.000 1.046 123 E CA -0.691 55.670 56.400 -0.065 0.000 0.825 123 E CB 1.414 31.099 29.700 -0.025 0.000 1.243 123 E HN -0.272 nan 8.360 nan 0.000 0.438 124 K N 3.041 123.442 120.400 0.002 0.000 2.358 124 K HA 0.463 4.783 4.320 0.000 0.000 0.260 124 K C -0.838 175.799 176.600 0.061 0.000 0.956 124 K CA -0.621 55.683 56.287 0.028 0.000 0.834 124 K CB 1.676 34.187 32.500 0.019 0.000 1.102 124 K HN 0.383 nan 8.250 nan 0.000 0.431 125 L N 1.621 122.913 121.223 0.114 0.000 2.322 125 L HA 0.423 4.763 4.340 0.000 0.000 0.279 125 L C -0.590 176.387 176.870 0.178 0.000 1.036 125 L CA -0.374 54.556 54.840 0.150 0.000 0.807 125 L CB 1.888 44.104 42.059 0.263 0.000 1.226 125 L HN 0.601 nan 8.230 nan 0.000 0.433 126 S N 2.059 117.828 115.700 0.115 0.000 2.521 126 S HA 0.492 4.962 4.470 0.000 0.000 0.295 126 S C -0.013 174.654 174.600 0.111 0.000 1.098 126 S CA -0.460 57.820 58.200 0.135 0.000 0.999 126 S CB 1.056 64.283 63.200 0.044 0.000 1.034 126 S HN 0.520 nan 8.310 nan 0.000 0.483 127 F N 2.311 122.258 119.950 -0.004 0.000 2.704 127 F HA 0.423 4.950 4.527 0.000 0.000 0.304 127 F C 1.099 176.902 175.800 0.005 0.000 1.094 127 F CA 0.124 58.151 58.000 0.045 0.000 1.275 127 F CB 0.978 40.068 39.000 0.149 0.000 1.073 127 F HN 0.567 nan 8.300 nan 0.000 0.586 128 S N -0.830 114.888 115.700 0.030 0.000 2.707 128 S HA 0.232 4.702 4.470 0.000 0.000 0.270 128 S C -1.315 173.200 174.600 -0.142 0.000 1.031 128 S CA -1.006 57.148 58.200 -0.076 0.000 0.866 128 S CB 0.738 63.829 63.200 -0.181 0.000 1.114 128 S HN -0.041 nan 8.310 nan 0.000 0.465 132 F N 1.662 121.610 119.950 -0.004 0.000 2.507 132 F HA 0.618 5.145 4.527 -0.000 0.000 0.327 132 F C -1.943 173.831 175.800 -0.043 0.000 1.068 132 F CA -2.663 55.323 58.000 -0.024 0.000 0.965 132 F CB 1.551 40.528 39.000 -0.040 0.000 1.192 132 F HN 0.296 nan 8.300 nan 0.000 0.476 133 P HA 0.122 nan 4.420 nan 0.000 0.274 133 P C -0.169 177.102 177.300 -0.048 0.000 1.231 133 P CA -0.169 62.902 63.100 -0.047 0.000 0.790 133 P CB 0.476 32.107 31.700 -0.115 0.000 0.951 134 H N 1.086 120.173 119.070 0.028 0.000 2.353 134 H HA -0.211 4.345 4.556 0.000 0.000 0.300 134 H C 1.573 176.883 175.328 -0.029 0.000 1.090 134 H CA 1.875 57.923 56.048 0.000 0.000 1.327 134 H CB -1.003 28.758 29.762 -0.002 0.000 1.383 134 H HN 0.482 nan 8.280 nan 0.000 0.508 135 Q N 0.546 120.327 119.800 -0.032 0.000 2.096 135 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 135 Q C 1.038 176.995 176.000 -0.071 0.000 0.982 135 Q CA 1.009 56.817 55.803 0.008 0.000 0.850 135 Q CB -0.388 28.287 28.738 -0.106 0.000 0.901 135 Q HN 0.417 nan 8.270 nan 0.000 0.422 139 L N 1.860 122.998 121.223 -0.143 0.000 2.201 139 L HA 0.161 4.501 4.340 0.000 0.000 0.212 139 L C 1.606 178.358 176.870 -0.198 0.000 1.105 139 L CA 1.676 56.429 54.840 -0.145 0.000 0.775 139 L CB -0.098 41.888 42.059 -0.121 0.000 0.913 139 L HN 0.331 nan 8.230 nan 0.000 0.440 140 I N -1.373 119.068 120.570 -0.215 0.000 2.406 140 I HA -0.182 3.988 4.170 0.000 0.000 0.249 140 I C 2.256 178.258 176.117 -0.191 0.000 1.122 140 I CA 0.696 61.873 61.300 -0.205 0.000 1.431 140 I CB -0.338 37.522 38.000 -0.233 0.000 1.087 140 I HN 0.310 nan 8.210 nan 0.000 0.424 141 L N 0.835 121.870 121.223 -0.314 0.000 2.017 141 L HA -0.131 4.210 4.340 0.000 0.000 0.208 141 L C 2.370 179.133 176.870 -0.178 0.000 1.073 141 L CA 1.861 56.536 54.840 -0.275 0.000 0.745 141 L CB -0.482 41.361 42.059 -0.361 0.000 0.894 141 L HN -0.036 nan 8.230 nan 0.000 0.432 142 V N 0.047 119.860 119.914 -0.169 0.000 2.343 142 V HA -0.226 3.894 4.120 0.000 0.000 0.247 142 V C 2.710 178.722 176.094 -0.136 0.000 1.051 142 V CA 1.891 64.124 62.300 -0.112 0.000 1.036 142 V CB -0.857 30.923 31.823 -0.071 0.000 0.654 142 V HN 0.576 nan 8.190 nan 0.000 0.451 143 E N 0.005 120.017 120.200 -0.314 0.000 2.077 143 E HA -0.234 4.116 4.350 0.000 0.000 0.193 143 E C 2.263 178.819 176.600 -0.073 0.000 0.989 143 E CA 1.250 57.349 56.400 -0.502 0.000 0.800 143 E CB -0.083 29.219 29.700 -0.664 0.000 0.746 143 E HN 0.514 nan 8.360 nan 0.000 0.452 144 Q N 0.345 120.151 119.800 0.011 0.000 2.119 144 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 144 Q C 2.446 178.496 176.000 0.083 0.000 0.972 144 Q CA 0.817 56.679 55.803 0.099 0.000 0.847 144 Q CB -0.250 28.604 28.738 0.193 0.000 0.903 144 Q HN 0.445 nan 8.270 nan 0.000 0.433 145 I N -0.342 120.267 120.570 0.065 0.000 2.226 145 I HA -0.302 3.868 4.170 0.000 0.000 0.245 145 I C 2.281 178.548 176.117 0.250 0.000 1.100 145 I CA 1.222 62.605 61.300 0.139 0.000 1.374 145 I CB -0.449 37.641 38.000 0.151 0.000 1.057 145 I HN 0.161 nan 8.210 nan 0.000 0.413 146 Y N 1.937 122.272 120.300 0.057 0.000 2.097 146 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 146 Y C 2.849 178.706 175.900 -0.072 0.000 1.152 146 Y CA 1.870 59.959 58.100 -0.018 0.000 1.136 146 Y CB -0.336 38.097 38.460 -0.044 0.000 0.975 146 Y HN -0.059 nan 8.280 nan 0.000 0.498 147 R N 0.509 121.005 120.500 -0.007 0.000 2.103 147 R HA -0.239 4.101 4.340 0.000 0.000 0.242 147 R C 2.337 178.589 176.300 -0.080 0.000 1.142 147 R CA 1.514 57.606 56.100 -0.014 0.000 0.960 147 R CB -0.673 29.785 30.300 0.263 0.000 0.858 147 R HN 0.528 nan 8.270 nan 0.000 0.439 148 A N 0.415 123.203 122.820 -0.052 0.000 1.865 148 A HA -0.174 4.146 4.320 0.000 0.000 0.217 148 A C 1.995 179.450 177.584 -0.215 0.000 1.191 148 A CA 1.456 53.420 52.037 -0.122 0.000 0.623 148 A CB -0.871 18.045 19.000 -0.140 0.000 0.826 148 A HN 0.379 nan 8.150 nan 0.000 0.444 149 F N -0.478 119.330 119.950 -0.238 0.000 2.069 149 F HA -0.193 4.334 4.527 0.000 0.000 0.298 149 F C 2.509 178.059 175.800 -0.416 0.000 1.113 149 F CA 2.117 59.917 58.000 -0.335 0.000 1.214 149 F CB -0.392 38.281 39.000 -0.545 0.000 0.978 149 F HN 0.094 nan 8.300 nan 0.000 0.474 150 R N 0.664 120.917 120.500 -0.412 0.000 2.103 150 R HA -0.163 4.177 4.340 0.000 0.000 0.242 150 R C 2.074 178.293 176.300 -0.135 0.000 1.142 150 R CA 1.541 57.408 56.100 -0.388 0.000 0.960 150 R CB -0.882 29.040 30.300 -0.630 0.000 0.858 150 R HN 0.346 nan 8.270 nan 0.000 0.439 151 I N 0.234 120.740 120.570 -0.106 0.000 2.353 151 I HA -0.233 3.937 4.170 0.000 0.000 0.248 151 I C 1.635 177.728 176.117 -0.039 0.000 1.119 151 I CA 0.890 62.165 61.300 -0.042 0.000 1.417 151 I CB -0.345 37.634 38.000 -0.035 0.000 1.078 151 I HN 0.202 nan 8.210 nan 0.000 0.421 152 N N 1.127 119.787 118.700 -0.068 0.000 2.166 152 N HA -0.124 4.616 4.740 0.000 0.000 0.186 152 N C 1.458 176.977 175.510 0.015 0.000 1.019 152 N CA 1.033 54.053 53.050 -0.049 0.000 0.856 152 N CB -0.127 38.297 38.487 -0.105 0.000 0.993 152 N HN 0.268 nan 8.380 nan 0.000 0.426 153 R N 0.158 120.696 120.500 0.063 0.000 2.335 153 R HA 0.190 4.530 4.340 0.000 0.000 0.223 153 R C 1.194 177.534 176.300 0.067 0.000 0.940 153 R CA 0.304 56.465 56.100 0.103 0.000 1.086 153 R CB -0.621 29.810 30.300 0.219 0.000 1.073 153 R HN 0.269 nan 8.270 nan 0.000 0.504 154 G N 1.206 110.028 108.800 0.038 0.000 2.302 154 G HA2 -0.395 3.565 3.960 0.000 0.000 0.263 154 G HA3 -0.395 3.565 3.960 0.000 0.000 0.263 154 G C 0.227 175.152 174.900 0.041 0.000 0.995 154 G CA 0.594 45.713 45.100 0.032 0.000 0.622 154 G HN 0.495 nan 8.290 nan 0.000 0.538 155 E N 2.793 123.026 120.200 0.055 0.000 2.493 155 E HA 0.286 4.636 4.350 0.000 0.000 0.255 155 E C -1.706 174.931 176.600 0.062 0.000 0.999 155 E CA -1.116 55.322 56.400 0.064 0.000 0.934 155 E CB 0.583 30.335 29.700 0.087 0.000 0.940 155 E HN 0.315 nan 8.360 nan 0.000 0.473 156 P HA -0.013 nan 4.420 nan 0.000 0.276 156 P C -1.465 175.942 177.300 0.179 0.000 1.235 156 P CA 0.318 63.477 63.100 0.099 0.000 0.772 156 P CB 0.345 32.089 31.700 0.074 0.000 0.871 157 Y N 0.000 120.312 120.300 0.020 0.000 2.660 157 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 157 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 157 Y CB 0.000 38.479 38.460 0.031 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758