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 3kth_1_D DATA FIRST_RESID 3 DATA SEQUENCE IPTVXXXXXX XXXXYDIYSR LLKDRIIMLG SAIDDNVANS IVSQLLFLAA DATA SEQUENCE EDPEKEISLY INSPGGSITA GMAIYDTMQF IKPKVSTICI GMAASMGAFL DATA SEQUENCE LAAGEKGKRY ALPNSEVMIH QPLGGAQGQA TEIEIAAKRI LLLRDKLNKV DATA SEQUENCE LAERTGQPLE VIERDTDRDN FKSAEEALEY GLIDKILTHL E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.112 176.117 -0.008 0.000 1.063 3 I CA 0.000 61.321 61.300 0.036 0.000 1.566 3 I CB 0.000 nan 38.000 nan 0.000 1.214 4 P HA 0.903 nan 4.420 nan 0.000 0.283 4 P C -0.069 177.215 177.300 -0.028 0.000 1.278 4 P CA 0.455 63.530 63.100 -0.041 0.000 0.834 4 P CB 1.813 33.478 31.700 -0.057 0.000 1.150 5 T N -0.872 113.679 114.554 -0.005 0.000 3.316 5 T HA 0.576 4.925 4.350 -0.002 0.000 0.253 5 T C 0.341 175.060 174.700 0.031 0.000 0.995 5 T CA -0.231 61.881 62.100 0.019 0.000 1.031 5 T CB -0.818 68.065 68.868 0.025 0.000 1.125 5 T HN 0.584 nan 8.240 nan 0.000 0.539 18 D N 2.858 123.235 120.400 -0.038 0.000 2.351 18 D HA 0.081 4.720 4.640 -0.002 0.000 0.251 18 D C 0.834 177.128 176.300 -0.010 0.000 1.137 18 D CA -0.061 53.927 54.000 -0.021 0.000 0.879 18 D CB 1.222 42.000 40.800 -0.036 0.000 1.181 18 D HN 0.510 nan 8.370 nan 0.000 0.448 19 I N 4.552 125.090 120.570 -0.053 0.000 2.087 19 I HA -0.326 3.843 4.170 -0.002 0.000 0.240 19 I C 1.200 177.239 176.117 -0.130 0.000 1.054 19 I CA 1.820 63.038 61.300 -0.136 0.000 1.311 19 I CB -0.565 37.252 38.000 -0.305 0.000 1.024 19 I HN 0.601 nan 8.210 nan 0.000 0.402 20 Y N 0.492 120.785 120.300 -0.011 0.000 2.256 20 Y HA -0.197 4.352 4.550 -0.002 0.000 0.288 20 Y C 2.839 178.728 175.900 -0.019 0.000 1.155 20 Y CA 1.635 59.728 58.100 -0.011 0.000 1.203 20 Y CB -1.105 37.345 38.460 -0.017 0.000 0.980 20 Y HN 0.193 nan 8.280 nan 0.000 0.530 21 S N -0.517 115.228 115.700 0.075 0.000 2.371 21 S HA -0.171 4.298 4.470 -0.002 0.000 0.224 21 S C 2.076 176.681 174.600 0.008 0.000 1.029 21 S CA 1.219 59.386 58.200 -0.054 0.000 0.978 21 S CB -0.218 62.817 63.200 -0.275 0.000 0.833 21 S HN 0.291 nan 8.310 nan 0.000 0.466 22 R N 1.391 121.949 120.500 0.098 0.000 2.096 22 R HA 0.055 4.393 4.340 -0.002 0.000 0.235 22 R C 1.895 178.284 176.300 0.149 0.000 1.127 22 R CA 1.127 57.370 56.100 0.238 0.000 0.968 22 R CB -0.971 29.459 30.300 0.217 0.000 0.861 22 R HN 0.304 nan 8.270 nan 0.000 0.440 23 L N 0.011 121.294 121.223 0.100 0.000 2.201 23 L HA -0.002 4.336 4.340 -0.002 0.000 0.212 23 L C 1.912 178.860 176.870 0.129 0.000 1.105 23 L CA 1.177 56.075 54.840 0.097 0.000 0.775 23 L CB -0.543 41.565 42.059 0.081 0.000 0.913 23 L HN 0.310 nan 8.230 nan 0.000 0.440 24 L N -0.765 120.538 121.223 0.135 0.000 2.201 24 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 24 L C 2.392 179.369 176.870 0.179 0.000 1.105 24 L CA 1.551 56.482 54.840 0.151 0.000 0.775 24 L CB -0.653 41.479 42.059 0.122 0.000 0.913 24 L HN 0.202 nan 8.230 nan 0.000 0.440 25 K N -0.661 119.847 120.400 0.181 0.000 2.147 25 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 25 K C 0.497 177.181 176.600 0.141 0.000 1.049 25 K CA 1.476 57.880 56.287 0.195 0.000 0.936 25 K CB 0.032 32.664 32.500 0.220 0.000 0.722 25 K HN 0.342 nan 8.250 nan 0.000 0.446 26 D N 0.600 121.073 120.400 0.122 0.000 2.370 26 D HA 0.061 4.700 4.640 -0.002 0.000 0.230 26 D C -0.587 175.772 176.300 0.099 0.000 1.143 26 D CA 0.113 54.171 54.000 0.096 0.000 0.834 26 D CB 0.188 41.039 40.800 0.085 0.000 0.944 26 D HN 0.120 nan 8.370 nan 0.000 0.504 27 R N -0.038 120.530 120.500 0.113 0.000 3.261 27 R HA -0.157 4.182 4.340 -0.002 0.000 0.257 27 R C -0.579 175.792 176.300 0.119 0.000 1.014 27 R CA 0.436 56.599 56.100 0.105 0.000 0.681 27 R CB -2.137 28.201 30.300 0.064 0.000 1.155 27 R HN 0.290 nan 8.270 nan 0.000 0.424 28 I N 1.276 121.936 120.570 0.150 0.000 2.466 28 I HA 0.425 4.594 4.170 -0.002 0.000 0.289 28 I C 0.363 176.596 176.117 0.194 0.000 1.026 28 I CA -0.867 60.550 61.300 0.194 0.000 1.078 28 I CB 1.865 40.014 38.000 0.248 0.000 1.249 28 I HN 0.045 nan 8.210 nan 0.000 0.429 29 I N 6.325 127.009 120.570 0.190 0.000 2.377 29 I HA 0.387 4.556 4.170 -0.002 0.000 0.293 29 I C -0.402 175.835 176.117 0.200 0.000 0.987 29 I CA -0.658 60.738 61.300 0.161 0.000 1.185 29 I CB 1.591 39.660 38.000 0.115 0.000 1.341 29 I HN 0.348 nan 8.210 nan 0.000 0.455 30 M N 7.359 127.058 119.600 0.165 0.000 2.101 30 M HA 0.332 4.810 4.480 -0.002 0.000 0.340 30 M C -0.894 175.444 176.300 0.065 0.000 1.057 30 M CA -0.742 54.656 55.300 0.163 0.000 0.984 30 M CB 1.282 34.002 32.600 0.200 0.000 1.560 30 M HN 0.300 nan 8.290 nan 0.000 0.435 31 L N 3.683 124.960 121.223 0.091 0.000 2.301 31 L HA 0.711 5.049 4.340 -0.002 0.000 0.278 31 L C 0.254 177.153 176.870 0.049 0.000 1.022 31 L CA 0.317 55.184 54.840 0.045 0.000 0.854 31 L CB 1.002 43.097 42.059 0.060 0.000 1.226 31 L HN 0.807 nan 8.230 nan 0.000 0.429 32 G N 2.675 111.481 108.800 0.010 0.000 4.951 32 G HA2 0.521 4.480 3.960 -0.002 0.000 0.282 32 G HA3 0.521 4.480 3.960 -0.002 0.000 0.282 32 G C -0.566 174.339 174.900 0.007 0.000 1.301 32 G CA 0.420 45.535 45.100 0.026 0.000 0.975 32 G HN 0.811 nan 8.290 nan 0.000 0.589 33 S N -1.278 114.425 115.700 0.006 0.000 2.661 33 S HA 0.806 5.274 4.470 -0.002 0.000 0.268 33 S C -0.038 174.568 174.600 0.009 0.000 1.162 33 S CA -0.273 57.928 58.200 0.002 0.000 0.817 33 S CB 1.092 64.281 63.200 -0.018 0.000 1.141 33 S HN 1.204 nan 8.310 nan 0.000 0.477 34 A N 0.362 123.187 122.820 0.008 0.000 2.386 34 A HA 0.632 4.951 4.320 -0.002 0.000 0.246 34 A C -0.049 177.540 177.584 0.009 0.000 1.089 34 A CA -0.466 51.578 52.037 0.012 0.000 0.790 34 A CB -0.484 18.522 19.000 0.010 0.000 1.042 34 A HN 0.750 nan 8.150 nan 0.000 0.497 35 I N 1.826 122.403 120.570 0.012 0.000 2.328 35 I HA 0.313 4.482 4.170 -0.002 0.000 0.287 35 I C -0.833 175.287 176.117 0.004 0.000 1.012 35 I CA -0.405 60.902 61.300 0.012 0.000 1.195 35 I CB 1.023 39.035 38.000 0.021 0.000 1.350 35 I HN 0.806 nan 8.210 nan 0.000 0.464 36 D N 3.096 123.497 120.400 0.001 0.000 2.531 36 D HA 0.228 4.867 4.640 -0.002 0.000 0.244 36 D C 0.322 176.620 176.300 -0.003 0.000 1.090 36 D CA -0.698 53.300 54.000 -0.003 0.000 0.989 36 D CB 0.870 41.667 40.800 -0.005 0.000 1.433 36 D HN 0.173 nan 8.370 nan 0.000 0.492 37 D N -0.351 120.046 120.400 -0.006 0.000 2.200 37 D HA -0.240 4.399 4.640 -0.002 0.000 0.192 37 D C 1.312 177.610 176.300 -0.004 0.000 1.008 37 D CA 1.238 55.235 54.000 -0.005 0.000 0.872 37 D CB -0.006 40.790 40.800 -0.007 0.000 0.923 37 D HN 0.441 nan 8.370 nan 0.000 0.447 38 N N 0.081 118.777 118.700 -0.007 0.000 2.080 38 N HA -0.106 4.633 4.740 -0.002 0.000 0.189 38 N C 1.957 177.461 175.510 -0.010 0.000 1.036 38 N CA 0.847 53.891 53.050 -0.009 0.000 0.846 38 N CB -0.144 38.335 38.487 -0.013 0.000 1.015 38 N HN 0.037 nan 8.380 nan 0.000 0.423 39 V N 2.014 121.921 119.914 -0.011 0.000 2.332 39 V HA -0.243 3.875 4.120 -0.002 0.000 0.248 39 V C 2.559 178.653 176.094 -0.000 0.000 1.055 39 V CA 1.935 64.228 62.300 -0.012 0.000 1.038 39 V CB -1.015 30.802 31.823 -0.010 0.000 0.651 39 V HN 0.374 nan 8.190 nan 0.000 0.450 40 A N -0.170 122.655 122.820 0.008 0.000 1.883 40 A HA -0.314 4.005 4.320 -0.002 0.000 0.217 40 A C 2.203 179.799 177.584 0.019 0.000 1.186 40 A CA 2.262 54.310 52.037 0.020 0.000 0.624 40 A CB -0.907 18.105 19.000 0.019 0.000 0.822 40 A HN 0.629 nan 8.150 nan 0.000 0.444 41 N N -0.561 118.145 118.700 0.010 0.000 2.149 41 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 41 N C 2.075 177.591 175.510 0.010 0.000 1.019 41 N CA 1.505 54.562 53.050 0.010 0.000 0.857 41 N CB -0.037 38.452 38.487 0.003 0.000 0.997 41 N HN 0.500 nan 8.380 nan 0.000 0.426 42 S N 0.798 116.499 115.700 0.001 0.000 2.338 42 S HA 0.000 4.469 4.470 -0.002 0.000 0.218 42 S C 2.104 176.710 174.600 0.010 0.000 1.032 42 S CA 0.552 58.748 58.200 -0.006 0.000 0.999 42 S CB -0.233 62.951 63.200 -0.026 0.000 0.905 42 S HN 0.276 nan 8.310 nan 0.000 0.439 43 I N 1.343 121.923 120.570 0.016 0.000 2.208 43 I HA -0.152 4.017 4.170 -0.002 0.000 0.245 43 I C 2.319 178.468 176.117 0.054 0.000 1.097 43 I CA 1.040 62.361 61.300 0.036 0.000 1.363 43 I CB -0.426 37.597 38.000 0.038 0.000 1.051 43 I HN 0.219 nan 8.210 nan 0.000 0.413 44 V N 0.169 120.115 119.914 0.053 0.000 2.295 44 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 44 V C 2.524 178.666 176.094 0.079 0.000 1.049 44 V CA 2.223 64.563 62.300 0.067 0.000 1.024 44 V CB -0.536 31.322 31.823 0.058 0.000 0.648 44 V HN 0.389 nan 8.190 nan 0.000 0.447 45 S N -0.717 115.021 115.700 0.064 0.000 2.370 45 S HA -0.279 4.190 4.470 -0.002 0.000 0.226 45 S C 1.970 176.637 174.600 0.111 0.000 1.033 45 S CA 1.635 59.879 58.200 0.073 0.000 1.011 45 S CB -0.307 62.914 63.200 0.035 0.000 0.852 45 S HN 0.678 nan 8.310 nan 0.000 0.457 46 Q N 0.527 120.384 119.800 0.095 0.000 2.079 46 Q HA -0.006 4.332 4.340 -0.002 0.000 0.200 46 Q C 2.230 178.341 176.000 0.185 0.000 0.974 46 Q CA 1.017 56.905 55.803 0.142 0.000 0.840 46 Q CB -0.353 28.443 28.738 0.096 0.000 0.898 46 Q HN 0.464 nan 8.270 nan 0.000 0.430 47 L N 0.415 121.713 121.223 0.125 0.000 1.994 47 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 47 L C 2.398 179.329 176.870 0.101 0.000 1.071 47 L CA 1.117 56.018 54.840 0.101 0.000 0.745 47 L CB -0.541 41.567 42.059 0.081 0.000 0.892 47 L HN 0.286 nan 8.230 nan 0.000 0.431 48 L N -1.120 120.177 121.223 0.123 0.000 2.043 48 L HA -0.292 4.047 4.340 -0.002 0.000 0.212 48 L C 2.616 179.557 176.870 0.118 0.000 1.075 48 L CA 1.473 56.383 54.840 0.117 0.000 0.752 48 L CB -0.624 41.516 42.059 0.135 0.000 0.891 48 L HN 0.220 nan 8.230 nan 0.000 0.432 49 F N 0.737 120.704 119.950 0.027 0.000 2.102 49 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 49 F C 2.235 178.046 175.800 0.018 0.000 1.105 49 F CA 1.542 59.555 58.000 0.022 0.000 1.239 49 F CB -0.320 38.692 39.000 0.021 0.000 0.991 49 F HN -0.133 nan 8.300 nan 0.000 0.474 50 L N 0.144 121.304 121.223 -0.105 0.000 2.079 50 L HA -0.213 4.125 4.340 -0.002 0.000 0.210 50 L C 2.774 179.512 176.870 -0.219 0.000 1.081 50 L CA 1.211 55.916 54.840 -0.225 0.000 0.752 50 L CB -1.314 40.741 42.059 -0.006 0.000 0.896 50 L HN 0.300 nan 8.230 nan 0.000 0.433 51 A N -0.152 122.590 122.820 -0.129 0.000 2.015 51 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 51 A C 2.453 179.950 177.584 -0.144 0.000 1.163 51 A CA 1.528 53.494 52.037 -0.118 0.000 0.646 51 A CB -0.434 18.512 19.000 -0.089 0.000 0.806 51 A HN 0.411 nan 8.150 nan 0.000 0.448 52 A N -0.731 121.980 122.820 -0.182 0.000 2.021 52 A HA 0.017 4.336 4.320 -0.002 0.000 0.216 52 A C 1.896 179.351 177.584 -0.214 0.000 1.163 52 A CA 1.130 53.069 52.037 -0.164 0.000 0.676 52 A CB -0.202 18.729 19.000 -0.116 0.000 0.818 52 A HN 0.401 nan 8.150 nan 0.000 0.453 53 E N -0.238 119.751 120.200 -0.352 0.000 2.107 53 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 53 E C -0.382 176.116 176.600 -0.170 0.000 0.982 53 E CA 0.920 57.138 56.400 -0.304 0.000 0.809 53 E CB 0.131 29.561 29.700 -0.450 0.000 0.756 53 E HN 0.501 nan 8.360 nan 0.000 0.459 54 D N -1.158 119.150 120.400 -0.153 0.000 2.362 54 D HA 0.045 4.684 4.640 -0.002 0.000 0.228 54 D C -2.365 173.880 176.300 -0.092 0.000 1.326 54 D CA -1.090 52.852 54.000 -0.098 0.000 0.927 54 D CB 1.156 41.911 40.800 -0.075 0.000 1.501 54 D HN -0.168 nan 8.370 nan 0.000 0.519 55 P HA -0.021 nan 4.420 nan 0.000 0.239 55 P C 0.670 177.927 177.300 -0.072 0.000 1.184 55 P CA 0.489 63.536 63.100 -0.088 0.000 0.760 55 P CB 0.803 32.447 31.700 -0.093 0.000 0.884 56 E N 0.397 120.561 120.200 -0.059 0.000 2.132 56 E HA 0.079 4.428 4.350 -0.002 0.000 0.193 56 E C 0.751 177.328 176.600 -0.038 0.000 0.951 56 E CA 0.463 56.835 56.400 -0.046 0.000 0.843 56 E CB -0.122 29.555 29.700 -0.038 0.000 0.807 56 E HN 0.365 nan 8.360 nan 0.000 0.467 57 K N 1.954 122.332 120.400 -0.036 0.000 2.355 57 K HA 0.053 4.372 4.320 -0.002 0.000 0.270 57 K C 0.579 177.166 176.600 -0.022 0.000 1.003 57 K CA 0.037 56.309 56.287 -0.025 0.000 0.957 57 K CB 0.820 33.308 32.500 -0.020 0.000 0.939 57 K HN 0.065 nan 8.250 nan 0.000 0.482 58 E N 2.204 122.398 120.200 -0.010 0.000 2.409 58 E HA 0.118 4.467 4.350 -0.002 0.000 0.257 58 E C -0.651 175.951 176.600 0.004 0.000 1.150 58 E CA -0.115 56.282 56.400 -0.005 0.000 0.942 58 E CB 0.613 30.317 29.700 0.007 0.000 0.979 58 E HN 0.334 nan 8.360 nan 0.000 0.447 59 I N 1.519 122.092 120.570 0.004 0.000 2.647 59 I HA 0.185 4.354 4.170 -0.002 0.000 0.295 59 I C -0.784 175.341 176.117 0.013 0.000 1.078 59 I CA -0.681 60.629 61.300 0.017 0.000 1.048 59 I CB 2.289 40.297 38.000 0.014 0.000 1.239 59 I HN 0.298 nan 8.210 nan 0.000 0.421 60 S N 5.704 121.419 115.700 0.025 0.000 2.449 60 S HA 0.529 4.998 4.470 -0.002 0.000 0.310 60 S C -0.715 173.873 174.600 -0.020 0.000 1.096 60 S CA -0.428 57.756 58.200 -0.027 0.000 1.095 60 S CB 1.573 64.748 63.200 -0.041 0.000 1.007 60 S HN 0.401 nan 8.310 nan 0.000 0.474 61 L N 4.919 126.096 121.223 -0.076 0.000 2.313 61 L HA 0.498 4.837 4.340 -0.002 0.000 0.273 61 L C -1.444 175.393 176.870 -0.054 0.000 1.028 61 L CA -0.414 54.421 54.840 -0.009 0.000 0.871 61 L CB -0.244 41.823 42.059 0.013 0.000 1.242 61 L HN 0.567 nan 8.230 nan 0.000 0.434 62 Y N 4.932 125.276 120.300 0.073 0.000 2.497 62 Y HA 0.374 4.923 4.550 -0.002 0.000 0.334 62 Y C 0.348 176.287 175.900 0.065 0.000 1.199 62 Y CA 0.468 58.611 58.100 0.073 0.000 1.425 62 Y CB 0.651 39.157 38.460 0.076 0.000 1.291 62 Y HN 0.407 nan 8.280 nan 0.000 0.562 63 I N 3.326 124.008 120.570 0.188 0.000 2.478 63 I HA 0.226 4.395 4.170 -0.002 0.000 0.287 63 I C -0.806 175.383 176.117 0.120 0.000 1.042 63 I CA -0.675 60.703 61.300 0.129 0.000 1.067 63 I CB 1.701 39.752 38.000 0.086 0.000 1.233 63 I HN 0.558 nan 8.210 nan 0.000 0.431 64 N N 4.265 123.026 118.700 0.101 0.000 2.707 64 N HA 0.280 5.019 4.740 -0.002 0.000 0.249 64 N C -1.632 173.915 175.510 0.062 0.000 1.299 64 N CA -0.163 52.937 53.050 0.082 0.000 0.769 64 N CB 1.249 39.787 38.487 0.085 0.000 1.236 64 N HN 0.543 nan 8.380 nan 0.000 0.524 65 S N 1.867 117.600 115.700 0.055 0.000 2.549 65 S HA 0.616 5.085 4.470 -0.002 0.000 0.280 65 S C -2.276 172.344 174.600 0.033 0.000 1.109 65 S CA -1.376 56.849 58.200 0.042 0.000 0.905 65 S CB 1.652 64.878 63.200 0.043 0.000 1.081 65 S HN 0.318 nan 8.310 nan 0.000 0.477 66 P HA 0.280 nan 4.420 nan 0.000 0.249 66 P C 0.831 178.132 177.300 0.003 0.000 1.229 66 P CA 0.871 63.981 63.100 0.017 0.000 0.788 66 P CB -0.233 31.482 31.700 0.026 0.000 1.072 67 G N -1.328 107.480 108.800 0.014 0.000 2.396 67 G HA2 0.309 4.268 3.960 -0.002 0.000 0.254 67 G HA3 0.309 4.268 3.960 -0.002 0.000 0.254 67 G C -0.366 174.547 174.900 0.023 0.000 1.248 67 G CA -0.418 44.694 45.100 0.019 0.000 1.033 67 G HN 0.570 nan 8.290 nan 0.000 0.502 68 G N -1.658 107.155 108.800 0.022 0.000 2.452 68 G HA2 0.625 4.583 3.960 -0.002 0.000 0.224 68 G HA3 0.625 4.583 3.960 -0.002 0.000 0.224 68 G C -0.059 174.838 174.900 -0.005 0.000 1.208 68 G CA 0.846 45.953 45.100 0.011 0.000 0.946 68 G HN 2.176 nan 8.290 nan 0.000 0.481 69 S N -0.382 115.310 115.700 -0.014 0.000 2.531 69 S HA 0.331 4.799 4.470 -0.002 0.000 0.279 69 S C 1.706 176.275 174.600 -0.053 0.000 1.305 69 S CA -0.280 57.902 58.200 -0.030 0.000 1.058 69 S CB 0.468 63.654 63.200 -0.024 0.000 0.899 69 S HN 0.495 nan 8.310 nan 0.000 0.493 70 I N 4.829 125.352 120.570 -0.079 0.000 2.163 70 I HA -0.175 3.993 4.170 -0.002 0.000 0.243 70 I C 2.899 178.949 176.117 -0.112 0.000 1.085 70 I CA 2.281 63.504 61.300 -0.129 0.000 1.347 70 I CB -1.000 36.913 38.000 -0.145 0.000 1.044 70 I HN 0.942 nan 8.210 nan 0.000 0.408 71 T N -1.151 113.359 114.554 -0.074 0.000 2.737 71 T HA -0.142 4.207 4.350 -0.002 0.000 0.265 71 T C 2.071 176.754 174.700 -0.029 0.000 1.038 71 T CA 1.163 63.231 62.100 -0.052 0.000 1.144 71 T CB -0.829 68.015 68.868 -0.039 0.000 0.866 71 T HN 0.279 nan 8.240 nan 0.000 0.434 72 A N 1.735 124.542 122.820 -0.022 0.000 1.948 72 A HA 0.164 4.483 4.320 -0.002 0.000 0.220 72 A C 2.711 180.304 177.584 0.015 0.000 1.177 72 A CA 2.008 54.044 52.037 -0.002 0.000 0.636 72 A CB -1.707 17.292 19.000 -0.003 0.000 0.815 72 A HN 0.685 nan 8.150 nan 0.000 0.449 73 G N -0.860 107.939 108.800 -0.001 0.000 2.453 73 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.215 73 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.215 73 G C 1.465 176.412 174.900 0.079 0.000 1.201 73 G CA 1.269 46.386 45.100 0.029 0.000 0.784 73 G HN 0.326 nan 8.290 nan 0.000 0.545 74 M N 1.472 121.082 119.600 0.017 0.000 2.195 74 M HA -0.034 4.445 4.480 -0.002 0.000 0.260 74 M C 2.927 179.313 176.300 0.144 0.000 1.066 74 M CA 1.082 56.427 55.300 0.075 0.000 1.089 74 M CB -1.512 31.073 32.600 -0.025 0.000 1.377 74 M HN 0.331 nan 8.290 nan 0.000 0.411 75 A N 0.934 123.802 122.820 0.079 0.000 1.865 75 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 75 A C 2.190 179.836 177.584 0.103 0.000 1.191 75 A CA 1.553 53.632 52.037 0.069 0.000 0.623 75 A CB -0.662 18.361 19.000 0.038 0.000 0.826 75 A HN 0.386 nan 8.150 nan 0.000 0.444 76 I N -1.630 119.009 120.570 0.114 0.000 2.127 76 I HA -0.258 3.911 4.170 -0.002 0.000 0.241 76 I C 2.407 178.616 176.117 0.154 0.000 1.075 76 I CA 1.925 63.297 61.300 0.120 0.000 1.334 76 I CB -1.692 36.379 38.000 0.119 0.000 1.040 76 I HN 0.557 nan 8.210 nan 0.000 0.405 77 Y N 2.458 122.814 120.300 0.094 0.000 1.977 77 Y HA -0.370 4.179 4.550 -0.002 0.000 0.264 77 Y C 2.459 178.418 175.900 0.098 0.000 1.167 77 Y CA 2.387 60.558 58.100 0.119 0.000 1.102 77 Y CB -0.526 38.047 38.460 0.188 0.000 0.948 77 Y HN 0.209 nan 8.280 nan 0.000 0.489 78 D N -0.738 119.839 120.400 0.295 0.000 2.133 78 D HA -0.193 4.445 4.640 -0.002 0.000 0.195 78 D C 2.182 178.533 176.300 0.084 0.000 0.997 78 D CA 2.144 56.239 54.000 0.157 0.000 0.840 78 D CB -0.685 40.206 40.800 0.151 0.000 0.947 78 D HN 0.453 nan 8.370 nan 0.000 0.452 79 T N 0.483 115.095 114.554 0.096 0.000 2.720 79 T HA -0.147 4.202 4.350 -0.002 0.000 0.268 79 T C 2.103 176.871 174.700 0.115 0.000 1.037 79 T CA 1.043 63.230 62.100 0.145 0.000 1.144 79 T CB -0.166 68.772 68.868 0.117 0.000 0.864 79 T HN 0.181 nan 8.240 nan 0.000 0.444 80 M N 0.748 120.355 119.600 0.012 0.000 2.086 80 M HA -0.115 4.364 4.480 -0.002 0.000 0.261 80 M C 2.618 178.872 176.300 -0.077 0.000 1.067 80 M CA 1.433 56.704 55.300 -0.049 0.000 1.116 80 M CB -0.328 32.203 32.600 -0.114 0.000 1.348 80 M HN 0.139 nan 8.290 nan 0.000 0.407 81 Q N -0.702 119.019 119.800 -0.133 0.000 2.172 81 Q HA -0.110 4.229 4.340 -0.002 0.000 0.200 81 Q C 1.959 177.981 176.000 0.036 0.000 0.964 81 Q CA 1.255 56.996 55.803 -0.104 0.000 0.855 81 Q CB -0.474 28.155 28.738 -0.181 0.000 0.918 81 Q HN 0.479 nan 8.270 nan 0.000 0.444 82 F N 2.583 122.492 119.950 -0.069 0.000 2.084 82 F HA -0.041 4.485 4.527 -0.001 0.000 0.296 82 F C 1.348 177.130 175.800 -0.031 0.000 1.111 82 F CA 0.157 58.137 58.000 -0.033 0.000 1.224 82 F CB -0.286 38.706 39.000 -0.014 0.000 0.991 82 F HN -0.039 nan 8.300 nan 0.000 0.471 83 I N -0.191 120.269 120.570 -0.183 0.000 2.892 83 I HA 0.044 4.213 4.170 -0.002 0.000 0.287 83 I C 1.554 177.538 176.117 -0.221 0.000 1.205 83 I CA -0.376 60.748 61.300 -0.294 0.000 1.409 83 I CB 0.589 38.516 38.000 -0.120 0.000 1.367 83 I HN 0.035 nan 8.210 nan 0.000 0.597 84 K N 3.937 124.206 120.400 -0.219 0.000 2.002 84 K HA 0.114 4.433 4.320 -0.002 0.000 0.209 84 K C -1.586 174.952 176.600 -0.104 0.000 1.048 84 K CA 0.726 56.923 56.287 -0.151 0.000 0.930 84 K CB -1.315 31.102 32.500 -0.138 0.000 0.714 84 K HN 0.614 nan 8.250 nan 0.000 0.438 85 P HA -0.045 nan 4.420 nan 0.000 0.267 85 P C -1.111 176.154 177.300 -0.059 0.000 1.201 85 P CA 0.539 63.600 63.100 -0.066 0.000 0.775 85 P CB 0.503 32.169 31.700 -0.058 0.000 0.854 86 K N 1.071 121.443 120.400 -0.047 0.000 2.227 86 K HA 0.348 4.667 4.320 -0.002 0.000 0.280 86 K C -0.820 175.757 176.600 -0.039 0.000 1.041 86 K CA -0.707 55.551 56.287 -0.047 0.000 0.905 86 K CB 0.898 33.374 32.500 -0.040 0.000 1.068 86 K HN 0.155 nan 8.250 nan 0.000 0.470 87 V N 2.707 122.592 119.914 -0.049 0.000 2.364 87 V HA 0.078 4.197 4.120 -0.002 0.000 0.272 87 V C 0.217 176.281 176.094 -0.051 0.000 1.036 87 V CA -0.406 61.870 62.300 -0.040 0.000 0.880 87 V CB 1.228 33.027 31.823 -0.040 0.000 0.991 87 V HN 0.733 nan 8.190 nan 0.000 0.460 88 S N 4.424 120.103 115.700 -0.035 0.000 2.499 88 S HA 0.594 5.063 4.470 -0.002 0.000 0.279 88 S C 0.141 174.704 174.600 -0.062 0.000 1.219 88 S CA -0.425 57.752 58.200 -0.039 0.000 1.062 88 S CB 0.867 64.095 63.200 0.047 0.000 0.978 88 S HN 0.961 nan 8.310 nan 0.000 0.489 89 T N 2.297 116.799 114.554 -0.085 0.000 2.855 89 T HA 0.732 5.080 4.350 -0.002 0.000 0.281 89 T C -0.710 173.952 174.700 -0.063 0.000 1.007 89 T CA -0.751 61.300 62.100 -0.082 0.000 1.009 89 T CB 0.824 69.657 68.868 -0.059 0.000 0.983 89 T HN 0.377 nan 8.240 nan 0.000 0.455 90 I N 2.327 122.834 120.570 -0.105 0.000 2.476 90 I HA 0.301 4.469 4.170 -0.002 0.000 0.281 90 I C 0.194 176.339 176.117 0.046 0.000 1.040 90 I CA -0.715 60.562 61.300 -0.039 0.000 1.094 90 I CB 1.366 39.232 38.000 -0.223 0.000 1.219 90 I HN 0.939 nan 8.210 nan 0.000 0.450 91 C N 7.881 127.225 119.300 0.075 0.000 2.540 91 C HA 0.486 4.944 4.460 -0.002 0.000 0.377 91 C C 0.344 175.408 174.990 0.123 0.000 1.274 91 C CA -0.430 58.642 59.018 0.091 0.000 1.718 91 C CB -1.229 26.552 27.740 0.068 0.000 2.391 91 C HN 0.772 nan 8.230 nan 0.000 0.565 92 I N 7.874 128.536 120.570 0.153 0.000 2.382 92 I HA 0.578 4.747 4.170 -0.002 0.000 0.286 92 I C 0.927 177.108 176.117 0.107 0.000 1.002 92 I CA 1.216 62.607 61.300 0.152 0.000 1.135 92 I CB 0.823 38.950 38.000 0.212 0.000 1.288 92 I HN 1.018 nan 8.210 nan 0.000 0.448 93 G N 6.910 115.760 108.800 0.084 0.000 5.347 93 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.299 93 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.299 93 G C -0.225 174.715 174.900 0.067 0.000 1.492 93 G CA 0.550 45.690 45.100 0.067 0.000 0.991 93 G HN 0.807 nan 8.290 nan 0.000 0.749 94 M N 0.386 120.028 119.600 0.070 0.000 2.365 94 M HA 0.821 5.300 4.480 -0.002 0.000 0.288 94 M C -1.280 175.056 176.300 0.060 0.000 1.152 94 M CA 0.149 55.490 55.300 0.069 0.000 0.948 94 M CB 1.919 34.563 32.600 0.073 0.000 1.729 94 M HN 2.123 nan 8.290 nan 0.000 0.487 95 A N 3.473 126.321 122.820 0.048 0.000 2.457 95 A HA 0.982 5.301 4.320 -0.002 0.000 0.283 95 A C -1.129 176.453 177.584 -0.003 0.000 1.166 95 A CA 0.031 52.089 52.037 0.034 0.000 0.740 95 A CB 0.525 19.551 19.000 0.044 0.000 1.181 95 A HN 1.514 nan 8.150 nan 0.000 0.446 96 A N 1.598 124.403 122.820 -0.026 0.000 2.435 96 A HA 0.940 5.259 4.320 -0.002 0.000 0.296 96 A C 0.758 178.291 177.584 -0.085 0.000 1.147 96 A CA 0.293 52.262 52.037 -0.113 0.000 0.775 96 A CB 0.837 19.730 19.000 -0.179 0.000 1.340 96 A HN 2.439 nan 8.150 nan 0.000 0.427 97 S N -1.012 114.593 115.700 -0.158 0.000 3.711 97 S HA -0.270 4.199 4.470 -0.002 0.000 0.625 97 S C 1.639 176.279 174.600 0.068 0.000 2.458 97 S CA 1.682 59.879 58.200 -0.005 0.000 4.059 97 S CB -1.002 62.240 63.200 0.070 0.000 0.257 97 S HN 0.967 nan 8.310 nan 0.000 0.974 98 M N 1.366 120.995 119.600 0.049 0.000 2.192 98 M HA -0.099 4.380 4.480 -0.002 0.000 0.259 98 M C 2.333 178.723 176.300 0.151 0.000 1.071 98 M CA 2.320 57.662 55.300 0.070 0.000 1.082 98 M CB -2.463 30.141 32.600 0.008 0.000 1.373 98 M HN 0.770 nan 8.290 nan 0.000 0.408 99 G N -0.000 108.854 108.800 0.091 0.000 2.491 99 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.218 99 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.218 99 G C 1.680 176.642 174.900 0.104 0.000 1.180 99 G CA 1.661 46.813 45.100 0.087 0.000 0.774 99 G HN 0.561 nan 8.290 nan 0.000 0.562 100 A N 0.228 123.100 122.820 0.086 0.000 1.883 100 A HA 0.008 4.326 4.320 -0.002 0.000 0.217 100 A C 2.212 179.872 177.584 0.126 0.000 1.186 100 A CA 1.716 53.797 52.037 0.074 0.000 0.624 100 A CB -0.682 18.339 19.000 0.035 0.000 0.822 100 A HN 0.337 nan 8.150 nan 0.000 0.444 101 F N 0.428 120.391 119.950 0.022 0.000 2.063 101 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 101 F C 2.132 177.990 175.800 0.097 0.000 1.109 101 F CA 2.125 60.152 58.000 0.044 0.000 1.212 101 F CB -0.360 38.651 39.000 0.018 0.000 0.973 101 F HN 0.150 nan 8.300 nan 0.000 0.480 102 L N -0.741 120.666 121.223 0.307 0.000 2.042 102 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 102 L C 2.410 179.336 176.870 0.093 0.000 1.076 102 L CA 0.949 55.921 54.840 0.220 0.000 0.749 102 L CB -0.862 41.306 42.059 0.182 0.000 0.893 102 L HN 0.258 nan 8.230 nan 0.000 0.432 103 L N 0.435 121.696 121.223 0.062 0.000 2.042 103 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 103 L C 2.542 179.395 176.870 -0.028 0.000 1.076 103 L CA 2.100 56.948 54.840 0.013 0.000 0.749 103 L CB -0.658 41.412 42.059 0.018 0.000 0.893 103 L HN 0.155 nan 8.230 nan 0.000 0.432 104 A N -1.003 121.789 122.820 -0.048 0.000 2.119 104 A HA 0.140 4.458 4.320 -0.002 0.000 0.217 104 A C 2.300 179.830 177.584 -0.091 0.000 1.153 104 A CA 1.121 53.101 52.037 -0.095 0.000 0.692 104 A CB -0.846 18.058 19.000 -0.160 0.000 0.799 104 A HN 0.544 nan 8.150 nan 0.000 0.458 105 A N -0.083 122.712 122.820 -0.043 0.000 2.167 105 A HA 0.411 4.729 4.320 -0.002 0.000 0.214 105 A C 1.522 179.045 177.584 -0.103 0.000 1.151 105 A CA 0.666 52.685 52.037 -0.029 0.000 0.735 105 A CB -0.955 18.078 19.000 0.054 0.000 0.802 105 A HN 0.705 nan 8.150 nan 0.000 0.467 106 G N 0.095 108.844 108.800 -0.085 0.000 2.559 106 G HA2 0.301 4.259 3.960 -0.002 0.000 0.235 106 G HA3 0.301 4.259 3.960 -0.002 0.000 0.235 106 G C -0.009 174.821 174.900 -0.116 0.000 1.266 106 G CA -0.045 44.994 45.100 -0.102 0.000 0.847 106 G HN 0.381 nan 8.290 nan 0.000 0.583 107 E N 0.524 120.658 120.200 -0.110 0.000 2.729 107 E HA -0.036 4.313 4.350 -0.002 0.000 0.246 107 E C 0.584 177.114 176.600 -0.117 0.000 0.984 107 E CA 0.159 56.498 56.400 -0.101 0.000 0.951 107 E CB 0.260 29.912 29.700 -0.081 0.000 0.914 107 E HN 0.311 nan 8.360 nan 0.000 0.509 108 K N 3.432 123.773 120.400 -0.099 0.000 2.504 108 K HA 0.162 4.481 4.320 -0.002 0.000 0.278 108 K C 1.037 177.573 176.600 -0.107 0.000 1.025 108 K CA 1.565 57.792 56.287 -0.100 0.000 1.093 108 K CB -0.126 32.331 32.500 -0.072 0.000 0.873 108 K HN 0.736 nan 8.250 nan 0.000 0.483 109 G N 3.446 112.162 108.800 -0.141 0.000 2.232 109 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.226 109 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.226 109 G C 0.272 175.034 174.900 -0.229 0.000 0.996 109 G CA 0.256 45.276 45.100 -0.132 0.000 0.626 109 G HN 0.563 nan 8.290 nan 0.000 0.509 110 K N 0.239 120.436 120.400 -0.340 0.000 2.792 110 K HA 0.295 4.614 4.320 -0.002 0.000 0.207 110 K C 0.271 176.344 176.600 -0.878 0.000 1.103 110 K CA -0.394 55.535 56.287 -0.597 0.000 1.048 110 K CB 0.757 33.166 32.500 -0.151 0.000 0.777 110 K HN 0.194 nan 8.250 nan 0.000 0.468 111 R N 1.194 121.233 120.500 -0.768 0.000 2.278 111 R HA 0.273 4.611 4.340 -0.002 0.000 0.322 111 R C -0.850 175.148 176.300 -0.504 0.000 1.058 111 R CA -0.409 55.402 56.100 -0.482 0.000 0.991 111 R CB 0.365 30.516 30.300 -0.248 0.000 1.140 111 R HN 0.071 nan 8.270 nan 0.000 0.518 112 Y N 0.683 120.959 120.300 -0.039 0.000 2.545 112 Y HA 0.771 5.320 4.550 -0.002 0.000 0.324 112 Y C 0.522 176.417 175.900 -0.009 0.000 1.220 112 Y CA -1.125 56.962 58.100 -0.022 0.000 1.290 112 Y CB 1.369 39.812 38.460 -0.027 0.000 1.355 112 Y HN 0.459 nan 8.280 nan 0.000 0.516 113 A N 0.644 123.582 122.820 0.197 0.000 2.566 113 A HA 0.598 4.917 4.320 -0.002 0.000 0.297 113 A C -1.606 176.045 177.584 0.112 0.000 1.059 113 A CA -0.802 51.310 52.037 0.124 0.000 0.691 113 A CB 0.878 19.929 19.000 0.086 0.000 1.282 113 A HN 0.667 nan 8.150 nan 0.000 0.401 114 L N 1.947 123.230 121.223 0.100 0.000 2.456 114 L HA 0.275 4.614 4.340 -0.002 0.000 0.257 114 L C -1.357 175.551 176.870 0.064 0.000 1.162 114 L CA -1.852 53.036 54.840 0.080 0.000 0.808 114 L CB 0.748 42.856 42.059 0.082 0.000 1.136 114 L HN 0.512 nan 8.230 nan 0.000 0.466 115 P HA -0.221 nan 4.420 nan 0.000 0.221 115 P C 0.293 177.617 177.300 0.040 0.000 1.160 115 P CA 1.774 64.900 63.100 0.042 0.000 0.933 115 P CB 0.077 31.797 31.700 0.033 0.000 0.793 116 N N -1.767 116.957 118.700 0.039 0.000 2.276 116 N HA 0.097 4.836 4.740 -0.002 0.000 0.212 116 N C -0.166 175.371 175.510 0.044 0.000 1.127 116 N CA 0.016 53.088 53.050 0.036 0.000 0.834 116 N CB -0.151 38.353 38.487 0.028 0.000 1.014 116 N HN 0.038 nan 8.380 nan 0.000 0.491 117 S N 0.663 116.395 115.700 0.053 0.000 2.580 117 S HA 0.062 4.531 4.470 -0.002 0.000 0.266 117 S C 0.255 174.891 174.600 0.059 0.000 1.354 117 S CA -0.057 58.179 58.200 0.061 0.000 1.008 117 S CB 0.978 64.220 63.200 0.070 0.000 0.898 117 S HN 0.309 nan 8.310 nan 0.000 0.555 118 E N 0.336 120.576 120.200 0.066 0.000 2.314 118 E HA 0.600 4.949 4.350 -0.002 0.000 0.272 118 E C -1.952 174.693 176.600 0.074 0.000 0.884 118 E CA -0.602 55.846 56.400 0.080 0.000 0.753 118 E CB 1.500 31.260 29.700 0.099 0.000 1.213 118 E HN 0.340 nan 8.360 nan 0.000 0.432 119 V N 4.524 124.475 119.914 0.061 0.000 2.638 119 V HA 0.491 4.610 4.120 -0.002 0.000 0.306 119 V C -0.562 175.492 176.094 -0.067 0.000 1.052 119 V CA -0.781 61.522 62.300 0.006 0.000 0.885 119 V CB 1.871 33.691 31.823 -0.005 0.000 0.999 119 V HN 0.715 nan 8.190 nan 0.000 0.424 120 M N 7.050 126.546 119.600 -0.173 0.000 2.393 120 M HA 0.688 5.167 4.480 -0.002 0.000 0.299 120 M C -1.505 174.588 176.300 -0.345 0.000 1.103 120 M CA -0.541 54.508 55.300 -0.417 0.000 0.910 120 M CB 1.902 33.977 32.600 -0.874 0.000 1.659 120 M HN 0.798 nan 8.290 nan 0.000 0.445 121 I N 2.008 122.390 120.570 -0.314 0.000 2.740 121 I HA 0.820 4.989 4.170 -0.002 0.000 0.303 121 I C -1.213 174.855 176.117 -0.082 0.000 1.044 121 I CA -0.563 60.644 61.300 -0.154 0.000 1.064 121 I CB 2.549 40.506 38.000 -0.071 0.000 1.249 121 I HN 0.962 nan 8.210 nan 0.000 0.433 122 H N 1.764 120.778 119.070 -0.094 0.000 2.935 122 H HA 0.311 4.866 4.556 -0.002 0.000 0.297 122 H C -1.822 173.475 175.328 -0.052 0.000 1.423 122 H CA -1.225 54.773 56.048 -0.083 0.000 1.161 122 H CB 1.158 30.855 29.762 -0.108 0.000 1.841 122 H HN 0.841 nan 8.280 nan 0.000 0.506 123 Q N 0.840 120.580 119.800 -0.099 0.000 2.368 123 Q HA 0.435 4.773 4.340 -0.002 0.000 0.237 123 Q C -2.507 173.261 176.000 -0.388 0.000 0.987 123 Q CA -1.780 53.918 55.803 -0.174 0.000 0.896 123 Q CB 0.721 29.391 28.738 -0.113 0.000 1.241 123 Q HN 0.364 nan 8.270 nan 0.000 0.485 124 P HA 0.006 nan 4.420 nan 0.000 0.267 124 P C -1.097 176.065 177.300 -0.231 0.000 1.200 124 P CA 0.289 63.244 63.100 -0.241 0.000 0.772 124 P CB 0.413 32.019 31.700 -0.157 0.000 0.855 125 L N 1.619 122.727 121.223 -0.191 0.000 2.342 125 L HA 0.859 5.198 4.340 -0.002 0.000 0.271 125 L C 0.847 177.667 176.870 -0.084 0.000 1.008 125 L CA -0.165 54.597 54.840 -0.130 0.000 0.818 125 L CB 2.115 44.111 42.059 -0.105 0.000 1.296 125 L HN 0.565 nan 8.230 nan 0.000 0.427 126 G N 0.435 109.197 108.800 -0.064 0.000 2.570 126 G HA2 0.706 4.665 3.960 -0.002 0.000 0.310 126 G HA3 0.706 4.665 3.960 -0.002 0.000 0.310 126 G C -1.517 173.361 174.900 -0.037 0.000 1.266 126 G CA -0.095 44.976 45.100 -0.048 0.000 0.825 126 G HN 0.848 nan 8.290 nan 0.000 0.483 127 G N -1.524 107.258 108.800 -0.031 0.000 2.755 127 G HA2 0.788 4.747 3.960 -0.002 0.000 0.297 127 G HA3 0.788 4.747 3.960 -0.002 0.000 0.297 127 G C -0.935 173.951 174.900 -0.022 0.000 1.441 127 G CA 0.650 45.735 45.100 -0.025 0.000 0.964 127 G HN 1.667 nan 8.290 nan 0.000 0.540 128 A N 0.500 123.309 122.820 -0.020 0.000 2.354 128 A HA 0.955 5.273 4.320 -0.002 0.000 0.321 128 A C -0.603 176.973 177.584 -0.014 0.000 1.125 128 A CA -0.792 51.234 52.037 -0.018 0.000 0.799 128 A CB 2.365 21.354 19.000 -0.018 0.000 1.293 128 A HN 0.996 nan 8.150 nan 0.000 0.452 129 Q N -0.219 119.574 119.800 -0.013 0.000 2.364 129 Q HA 0.537 4.876 4.340 -0.002 0.000 0.251 129 Q C -0.375 175.619 176.000 -0.010 0.000 0.927 129 Q CA 0.726 56.522 55.803 -0.011 0.000 0.924 129 Q CB 1.356 30.088 28.738 -0.010 0.000 1.419 129 Q HN 2.408 nan 8.270 nan 0.000 0.427 130 G N 2.302 111.097 108.800 -0.009 0.000 2.236 130 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.231 130 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.231 130 G C -1.274 173.621 174.900 -0.008 0.000 1.334 130 G CA -0.701 44.394 45.100 -0.008 0.000 1.137 130 G HN 0.564 nan 8.290 nan 0.000 0.482 131 Q N 0.269 120.064 119.800 -0.008 0.000 2.394 131 Q HA 0.497 4.836 4.340 -0.002 0.000 0.248 131 Q C 1.753 177.749 176.000 -0.008 0.000 0.992 131 Q CA 0.094 55.893 55.803 -0.007 0.000 0.888 131 Q CB 1.425 30.158 28.738 -0.007 0.000 1.257 131 Q HN 1.096 nan 8.270 nan 0.000 0.462 132 A N 2.307 125.122 122.820 -0.008 0.000 1.896 132 A HA -0.280 4.038 4.320 -0.002 0.000 0.220 132 A C 2.074 179.653 177.584 -0.009 0.000 1.206 132 A CA 2.647 54.679 52.037 -0.008 0.000 0.647 132 A CB -1.188 17.807 19.000 -0.007 0.000 0.828 132 A HN 0.881 nan 8.150 nan 0.000 0.455 133 T N -0.396 114.153 114.554 -0.008 0.000 2.570 133 T HA -0.233 4.116 4.350 -0.002 0.000 0.266 133 T C 1.772 176.466 174.700 -0.010 0.000 1.071 133 T CA 1.919 64.014 62.100 -0.009 0.000 1.172 133 T CB -0.462 68.401 68.868 -0.008 0.000 0.864 133 T HN 0.670 nan 8.240 nan 0.000 0.421 134 E N 0.195 120.389 120.200 -0.010 0.000 2.114 134 E HA -0.160 4.188 4.350 -0.002 0.000 0.199 134 E C 2.158 178.751 176.600 -0.013 0.000 1.008 134 E CA 1.285 57.678 56.400 -0.011 0.000 0.810 134 E CB -0.348 29.345 29.700 -0.011 0.000 0.739 134 E HN 0.511 nan 8.360 nan 0.000 0.456 135 I N 0.632 121.195 120.570 -0.012 0.000 2.315 135 I HA -0.241 3.927 4.170 -0.002 0.000 0.248 135 I C 2.606 178.714 176.117 -0.015 0.000 1.117 135 I CA 1.024 62.315 61.300 -0.014 0.000 1.404 135 I CB -0.208 37.784 38.000 -0.013 0.000 1.071 135 I HN 0.158 nan 8.210 nan 0.000 0.419 136 E N 1.503 121.695 120.200 -0.013 0.000 2.077 136 E HA -0.224 4.124 4.350 -0.002 0.000 0.193 136 E C 2.295 178.886 176.600 -0.015 0.000 0.989 136 E CA 1.301 57.692 56.400 -0.014 0.000 0.800 136 E CB 0.163 29.855 29.700 -0.012 0.000 0.746 136 E HN 0.292 nan 8.360 nan 0.000 0.452 137 I N 1.518 122.079 120.570 -0.015 0.000 2.194 137 I HA -0.254 3.914 4.170 -0.002 0.000 0.246 137 I C 2.550 178.656 176.117 -0.019 0.000 1.093 137 I CA 1.524 62.814 61.300 -0.016 0.000 1.355 137 I CB -1.794 36.197 38.000 -0.015 0.000 1.046 137 I HN 0.179 nan 8.210 nan 0.000 0.413 138 A N 0.683 123.491 122.820 -0.020 0.000 1.898 138 A HA 0.082 4.401 4.320 -0.002 0.000 0.214 138 A C 2.577 180.145 177.584 -0.027 0.000 1.183 138 A CA 1.517 53.540 52.037 -0.024 0.000 0.622 138 A CB -0.703 18.283 19.000 -0.023 0.000 0.824 138 A HN 0.393 nan 8.150 nan 0.000 0.444 139 A N 0.001 122.806 122.820 -0.024 0.000 1.902 139 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 139 A C 2.107 179.675 177.584 -0.026 0.000 1.181 139 A CA 1.806 53.827 52.037 -0.025 0.000 0.623 139 A CB -0.429 18.558 19.000 -0.021 0.000 0.818 139 A HN 0.501 nan 8.150 nan 0.000 0.443 140 K N -0.861 119.525 120.400 -0.023 0.000 2.097 140 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 140 K C 2.414 178.999 176.600 -0.026 0.000 1.049 140 K CA 1.346 57.620 56.287 -0.022 0.000 0.933 140 K CB -0.159 32.330 32.500 -0.018 0.000 0.717 140 K HN 0.458 nan 8.250 nan 0.000 0.442 141 R N 1.293 121.777 120.500 -0.028 0.000 2.061 141 R HA -0.096 4.243 4.340 -0.002 0.000 0.230 141 R C 2.325 178.600 176.300 -0.041 0.000 1.140 141 R CA 1.390 57.470 56.100 -0.033 0.000 0.940 141 R CB -0.456 29.825 30.300 -0.032 0.000 0.839 141 R HN 0.192 nan 8.270 nan 0.000 0.429 142 I N 1.221 121.764 120.570 -0.044 0.000 2.194 142 I HA -0.333 3.836 4.170 -0.002 0.000 0.246 142 I C 2.093 178.178 176.117 -0.054 0.000 1.093 142 I CA 1.408 62.675 61.300 -0.054 0.000 1.355 142 I CB -0.053 37.914 38.000 -0.055 0.000 1.046 142 I HN 0.319 nan 8.210 nan 0.000 0.413 143 L N 0.187 121.385 121.223 -0.043 0.000 2.042 143 L HA -0.271 4.068 4.340 -0.002 0.000 0.210 143 L C 2.504 179.352 176.870 -0.036 0.000 1.076 143 L CA 1.413 56.230 54.840 -0.038 0.000 0.749 143 L CB -0.554 41.488 42.059 -0.029 0.000 0.893 143 L HN 0.337 nan 8.230 nan 0.000 0.432 144 L N -0.929 120.273 121.223 -0.035 0.000 2.056 144 L HA -0.226 4.113 4.340 -0.002 0.000 0.207 144 L C 2.531 179.375 176.870 -0.044 0.000 1.078 144 L CA 1.065 55.885 54.840 -0.033 0.000 0.749 144 L CB -0.492 41.549 42.059 -0.030 0.000 0.901 144 L HN 0.261 nan 8.230 nan 0.000 0.433 145 L N -0.274 120.915 121.223 -0.056 0.000 1.989 145 L HA -0.260 4.079 4.340 -0.002 0.000 0.211 145 L C 2.976 179.795 176.870 -0.085 0.000 1.071 145 L CA 1.389 56.181 54.840 -0.079 0.000 0.749 145 L CB -0.534 41.471 42.059 -0.091 0.000 0.890 145 L HN 0.288 nan 8.230 nan 0.000 0.431 146 R N 0.307 120.763 120.500 -0.074 0.000 2.094 146 R HA -0.272 4.066 4.340 -0.002 0.000 0.239 146 R C 1.958 178.236 176.300 -0.037 0.000 1.137 146 R CA 2.597 58.658 56.100 -0.064 0.000 0.943 146 R CB -0.569 29.698 30.300 -0.055 0.000 0.850 146 R HN 0.342 nan 8.270 nan 0.000 0.433 147 D N 0.026 120.409 120.400 -0.029 0.000 2.104 147 D HA -0.210 4.429 4.640 -0.002 0.000 0.194 147 D C 2.010 178.305 176.300 -0.008 0.000 0.994 147 D CA 1.914 55.907 54.000 -0.013 0.000 0.830 147 D CB -0.037 40.755 40.800 -0.013 0.000 0.959 147 D HN 0.281 nan 8.370 nan 0.000 0.452 148 K N -0.206 120.180 120.400 -0.023 0.000 2.009 148 K HA -0.149 4.170 4.320 -0.002 0.000 0.210 148 K C 2.303 178.902 176.600 -0.003 0.000 1.049 148 K CA 1.272 57.547 56.287 -0.021 0.000 0.929 148 K CB -0.247 32.226 32.500 -0.045 0.000 0.714 148 K HN 0.199 nan 8.250 nan 0.000 0.440 149 L N 1.032 122.235 121.223 -0.033 0.000 1.994 149 L HA -0.232 4.106 4.340 -0.002 0.000 0.208 149 L C 2.289 179.269 176.870 0.184 0.000 1.071 149 L CA 1.260 56.114 54.840 0.023 0.000 0.745 149 L CB -0.848 41.095 42.059 -0.193 0.000 0.892 149 L HN 0.321 nan 8.230 nan 0.000 0.431 150 N N 0.632 119.391 118.700 0.099 0.000 2.091 150 N HA -0.217 4.522 4.740 -0.002 0.000 0.193 150 N C 1.760 177.320 175.510 0.082 0.000 1.021 150 N CA 1.481 54.592 53.050 0.102 0.000 0.862 150 N CB -0.247 38.274 38.487 0.056 0.000 1.018 150 N HN 0.394 nan 8.380 nan 0.000 0.429 151 K N 0.525 120.960 120.400 0.058 0.000 2.057 151 K HA -0.048 4.271 4.320 -0.002 0.000 0.207 151 K C 2.102 178.726 176.600 0.041 0.000 1.049 151 K CA 0.855 57.165 56.287 0.039 0.000 0.931 151 K CB -0.171 32.346 32.500 0.027 0.000 0.714 151 K HN -0.031 nan 8.250 nan 0.000 0.440 152 V N 2.010 121.965 119.914 0.069 0.000 2.287 152 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 152 V C 2.273 178.335 176.094 -0.054 0.000 1.053 152 V CA 1.603 63.923 62.300 0.033 0.000 1.027 152 V CB -0.426 31.447 31.823 0.083 0.000 0.646 152 V HN 0.324 nan 8.190 nan 0.000 0.447 153 L N -0.249 120.955 121.223 -0.032 0.000 2.042 153 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 153 L C 2.736 179.582 176.870 -0.040 0.000 1.076 153 L CA 1.695 56.484 54.840 -0.085 0.000 0.749 153 L CB -0.719 41.369 42.059 0.049 0.000 0.893 153 L HN 0.409 nan 8.230 nan 0.000 0.432 154 A N -0.027 122.789 122.820 -0.007 0.000 1.873 154 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 154 A C 2.054 179.615 177.584 -0.039 0.000 1.193 154 A CA 2.137 54.160 52.037 -0.024 0.000 0.629 154 A CB -0.604 18.390 19.000 -0.010 0.000 0.826 154 A HN 0.511 nan 8.150 nan 0.000 0.447 155 E N -0.855 119.329 120.200 -0.026 0.000 2.038 155 E HA -0.207 4.141 4.350 -0.002 0.000 0.195 155 E C 2.325 178.902 176.600 -0.039 0.000 1.000 155 E CA 1.194 57.580 56.400 -0.023 0.000 0.803 155 E CB -0.200 29.500 29.700 0.000 0.000 0.750 155 E HN 0.370 nan 8.360 nan 0.000 0.448 156 R N 0.202 120.670 120.500 -0.054 0.000 2.096 156 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 156 R C 2.521 178.780 176.300 -0.069 0.000 1.127 156 R CA 1.854 57.912 56.100 -0.069 0.000 0.968 156 R CB -1.286 28.945 30.300 -0.115 0.000 0.861 156 R HN 0.413 nan 8.270 nan 0.000 0.440 157 T N -4.072 110.439 114.554 -0.071 0.000 2.983 157 T HA 0.234 4.582 4.350 -0.002 0.000 0.250 157 T C 1.590 176.226 174.700 -0.107 0.000 1.037 157 T CA 1.106 63.157 62.100 -0.081 0.000 1.142 157 T CB 0.252 69.063 68.868 -0.095 0.000 0.876 157 T HN 0.362 nan 8.240 nan 0.000 0.455 158 G N 0.624 109.361 108.800 -0.104 0.000 2.231 158 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.206 158 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.206 158 G C 0.048 174.874 174.900 -0.123 0.000 0.996 158 G CA -0.219 44.822 45.100 -0.097 0.000 0.645 158 G HN 0.617 nan 8.290 nan 0.000 0.498 159 Q N 1.654 121.342 119.800 -0.186 0.000 2.421 159 Q HA 0.338 4.677 4.340 -0.002 0.000 0.255 159 Q C -2.096 173.837 176.000 -0.113 0.000 1.013 159 Q CA -0.876 54.799 55.803 -0.213 0.000 0.895 159 Q CB 0.786 29.306 28.738 -0.364 0.000 1.271 159 Q HN 0.418 nan 8.270 nan 0.000 0.460 160 P HA 0.010 nan 4.420 nan 0.000 0.278 160 P C 0.713 177.998 177.300 -0.025 0.000 1.238 160 P CA -0.383 62.691 63.100 -0.044 0.000 0.794 160 P CB 0.868 32.547 31.700 -0.035 0.000 0.955 161 L N 2.761 123.978 121.223 -0.010 0.000 2.034 161 L HA -0.264 4.075 4.340 -0.002 0.000 0.217 161 L C 2.266 179.144 176.870 0.014 0.000 1.077 161 L CA 2.121 56.965 54.840 0.006 0.000 0.769 161 L CB -1.109 40.954 42.059 0.007 0.000 0.890 161 L HN 0.325 nan 8.230 nan 0.000 0.435 162 E N -0.495 119.710 120.200 0.008 0.000 2.108 162 E HA -0.261 4.088 4.350 -0.002 0.000 0.203 162 E C 2.284 178.900 176.600 0.026 0.000 1.022 162 E CA 1.877 58.285 56.400 0.014 0.000 0.823 162 E CB -0.957 28.747 29.700 0.007 0.000 0.744 162 E HN 0.503 nan 8.360 nan 0.000 0.456 163 V N 1.847 121.776 119.914 0.024 0.000 2.261 163 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 163 V C 2.462 178.618 176.094 0.104 0.000 1.047 163 V CA 1.410 63.741 62.300 0.052 0.000 1.015 163 V CB -0.431 31.400 31.823 0.013 0.000 0.642 163 V HN 0.192 nan 8.190 nan 0.000 0.446 164 I N 0.200 120.829 120.570 0.098 0.000 2.194 164 I HA -0.264 3.905 4.170 -0.002 0.000 0.246 164 I C 2.503 178.678 176.117 0.098 0.000 1.093 164 I CA 1.752 63.136 61.300 0.140 0.000 1.355 164 I CB -1.314 36.751 38.000 0.108 0.000 1.046 164 I HN 0.519 nan 8.210 nan 0.000 0.413 165 E N 0.365 120.603 120.200 0.063 0.000 2.012 165 E HA -0.266 4.082 4.350 -0.002 0.000 0.197 165 E C 2.321 178.945 176.600 0.041 0.000 1.007 165 E CA 1.413 57.839 56.400 0.042 0.000 0.816 165 E CB -0.336 29.381 29.700 0.027 0.000 0.762 165 E HN 0.403 nan 8.360 nan 0.000 0.451 166 R N 1.078 121.605 120.500 0.044 0.000 2.096 166 R HA -0.177 4.162 4.340 -0.002 0.000 0.235 166 R C 1.332 177.660 176.300 0.047 0.000 1.127 166 R CA 1.956 58.080 56.100 0.040 0.000 0.968 166 R CB -0.027 30.297 30.300 0.040 0.000 0.861 166 R HN 0.056 nan 8.270 nan 0.000 0.440 167 D N -0.665 119.777 120.400 0.070 0.000 2.269 167 D HA -0.084 4.555 4.640 -0.002 0.000 0.208 167 D C 1.159 177.473 176.300 0.023 0.000 0.963 167 D CA 1.627 55.663 54.000 0.061 0.000 0.864 167 D CB 0.266 41.144 40.800 0.130 0.000 0.936 167 D HN 0.446 nan 8.370 nan 0.000 0.505 168 T N -3.056 111.520 114.554 0.036 0.000 3.176 168 T HA 0.099 4.448 4.350 -0.002 0.000 0.263 168 T C 1.113 175.826 174.700 0.022 0.000 1.021 168 T CA -0.322 61.795 62.100 0.030 0.000 0.905 168 T CB 0.402 69.300 68.868 0.049 0.000 1.057 168 T HN -0.191 nan 8.240 nan 0.000 0.558 169 D N 2.036 122.447 120.400 0.018 0.000 2.144 169 D HA -0.057 4.582 4.640 -0.002 0.000 0.199 169 D C 0.865 177.171 176.300 0.009 0.000 0.984 169 D CA 1.022 55.028 54.000 0.008 0.000 0.834 169 D CB 0.329 41.136 40.800 0.012 0.000 0.955 169 D HN 0.521 nan 8.370 nan 0.000 0.465 170 R N -0.105 120.408 120.500 0.023 0.000 2.799 170 R HA 0.254 4.593 4.340 -0.002 0.000 0.270 170 R C -1.072 175.254 176.300 0.043 0.000 1.010 170 R CA -0.918 55.205 56.100 0.037 0.000 0.916 170 R CB 0.841 31.164 30.300 0.038 0.000 1.228 170 R HN -0.040 nan 8.270 nan 0.000 0.469 171 D N 1.977 122.414 120.400 0.062 0.000 2.772 171 D HA -0.124 4.515 4.640 -0.002 0.000 0.227 171 D C -0.371 175.879 176.300 -0.083 0.000 1.114 171 D CA 1.154 55.131 54.000 -0.038 0.000 0.832 171 D CB 0.283 41.088 40.800 0.009 0.000 1.154 171 D HN 0.401 nan 8.370 nan 0.000 0.514 172 N N 2.690 121.254 118.700 -0.226 0.000 2.518 172 N HA 0.222 4.960 4.740 -0.002 0.000 0.254 172 N C -1.210 174.123 175.510 -0.295 0.000 0.979 172 N CA -0.576 52.373 53.050 -0.167 0.000 0.930 172 N CB 0.574 38.970 38.487 -0.152 0.000 1.152 172 N HN 0.052 nan 8.380 nan 0.000 0.505 173 F N 2.517 122.428 119.950 -0.066 0.000 2.408 173 F HA 0.436 4.962 4.527 -0.002 0.000 0.344 173 F C 0.445 176.205 175.800 -0.067 0.000 1.112 173 F CA -0.317 57.644 58.000 -0.064 0.000 1.096 173 F CB 1.388 40.361 39.000 -0.044 0.000 1.129 173 F HN 0.166 nan 8.300 nan 0.000 0.486 174 K N 1.663 122.115 120.400 0.086 0.000 2.422 174 K HA 0.493 4.812 4.320 -0.002 0.000 0.251 174 K C -0.566 176.067 176.600 0.055 0.000 0.933 174 K CA -0.925 55.381 56.287 0.031 0.000 0.798 174 K CB 2.238 34.703 32.500 -0.058 0.000 1.238 174 K HN 0.676 nan 8.250 nan 0.000 0.428 175 S N 0.533 116.260 115.700 0.046 0.000 2.655 175 S HA 0.311 4.779 4.470 -0.002 0.000 0.265 175 S C 1.319 175.944 174.600 0.042 0.000 1.240 175 S CA -0.102 58.125 58.200 0.045 0.000 0.986 175 S CB 1.314 64.536 63.200 0.037 0.000 0.985 175 S HN 0.698 nan 8.310 nan 0.000 0.562 176 A N 0.867 123.713 122.820 0.044 0.000 1.892 176 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 176 A C 2.016 179.628 177.584 0.046 0.000 1.188 176 A CA 2.077 54.142 52.037 0.046 0.000 0.631 176 A CB -1.448 17.582 19.000 0.049 0.000 0.822 176 A HN 0.899 nan 8.150 nan 0.000 0.447 177 E N 0.244 120.469 120.200 0.043 0.000 2.051 177 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 177 E C 1.907 178.536 176.600 0.049 0.000 0.991 177 E CA 1.520 57.946 56.400 0.043 0.000 0.799 177 E CB -0.385 29.338 29.700 0.037 0.000 0.748 177 E HN 0.762 nan 8.360 nan 0.000 0.449 178 E N 0.382 120.609 120.200 0.046 0.000 2.160 178 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 178 E C 1.987 178.625 176.600 0.065 0.000 0.991 178 E CA 0.994 57.424 56.400 0.051 0.000 0.810 178 E CB -0.186 29.533 29.700 0.031 0.000 0.742 178 E HN 0.294 nan 8.360 nan 0.000 0.466 179 A N 1.075 123.925 122.820 0.050 0.000 1.897 179 A HA -0.125 4.194 4.320 -0.002 0.000 0.215 179 A C 2.122 179.755 177.584 0.082 0.000 1.181 179 A CA 0.739 52.810 52.037 0.057 0.000 0.620 179 A CB -0.381 18.641 19.000 0.036 0.000 0.821 179 A HN 0.187 nan 8.150 nan 0.000 0.443 180 L N 0.353 121.614 121.223 0.064 0.000 2.017 180 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 180 L C 2.182 179.089 176.870 0.061 0.000 1.073 180 L CA 2.372 57.243 54.840 0.052 0.000 0.745 180 L CB -0.858 41.228 42.059 0.045 0.000 0.894 180 L HN 0.528 nan 8.230 nan 0.000 0.432 181 E N -1.692 118.553 120.200 0.075 0.000 2.085 181 E HA -0.304 4.045 4.350 -0.002 0.000 0.194 181 E C 2.103 178.768 176.600 0.107 0.000 0.994 181 E CA 1.700 58.147 56.400 0.078 0.000 0.801 181 E CB -0.361 29.390 29.700 0.084 0.000 0.743 181 E HN 0.537 nan 8.360 nan 0.000 0.453 182 Y N -0.030 120.269 120.300 -0.002 0.000 2.421 182 Y HA -0.090 4.459 4.550 -0.002 0.000 0.292 182 Y C 1.502 177.392 175.900 -0.016 0.000 1.136 182 Y CA 1.556 59.652 58.100 -0.007 0.000 1.255 182 Y CB 0.389 38.846 38.460 -0.005 0.000 0.991 182 Y HN 0.155 nan 8.280 nan 0.000 0.552 183 G N -1.037 107.811 108.800 0.081 0.000 2.138 183 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.193 183 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.193 183 G C 0.771 175.684 174.900 0.023 0.000 0.998 183 G CA 0.298 45.401 45.100 0.004 0.000 0.668 183 G HN 0.388 nan 8.290 nan 0.000 0.516 184 L N -0.063 121.203 121.223 0.072 0.000 2.127 184 L HA 0.381 4.720 4.340 -0.002 0.000 0.203 184 L C 1.855 178.718 176.870 -0.011 0.000 1.080 184 L CA 1.285 56.148 54.840 0.037 0.000 0.768 184 L CB -0.208 41.888 42.059 0.061 0.000 0.924 184 L HN 0.578 nan 8.230 nan 0.000 0.444 185 I N -4.955 115.611 120.570 -0.006 0.000 3.133 185 I HA 0.357 4.526 4.170 -0.002 0.000 0.311 185 I C -0.113 175.974 176.117 -0.051 0.000 1.072 185 I CA -0.788 60.487 61.300 -0.041 0.000 1.015 185 I CB 1.499 39.495 38.000 -0.007 0.000 1.233 185 I HN -0.163 nan 8.210 nan 0.000 0.473 186 D N 0.301 120.643 120.400 -0.097 0.000 2.463 186 D HA 0.143 4.781 4.640 -0.002 0.000 0.237 186 D C 0.150 176.448 176.300 -0.004 0.000 1.013 186 D CA 0.777 54.730 54.000 -0.077 0.000 0.910 186 D CB 1.080 41.787 40.800 -0.155 0.000 1.080 186 D HN 0.485 nan 8.370 nan 0.000 0.498 187 K N 0.488 120.918 120.400 0.050 0.000 2.551 187 K HA 0.425 4.743 4.320 -0.002 0.000 0.269 187 K C -1.738 174.972 176.600 0.184 0.000 0.949 187 K CA -0.561 55.814 56.287 0.146 0.000 0.849 187 K CB 2.199 34.842 32.500 0.240 0.000 1.411 187 K HN -0.215 nan 8.250 nan 0.000 0.432 188 I N 5.054 125.700 120.570 0.127 0.000 2.328 188 I HA 0.230 4.398 4.170 -0.002 0.000 0.287 188 I C -0.043 176.123 176.117 0.082 0.000 1.012 188 I CA -0.818 60.545 61.300 0.106 0.000 1.195 188 I CB 0.937 38.980 38.000 0.071 0.000 1.350 188 I HN 0.386 nan 8.210 nan 0.000 0.464 189 L N 5.848 127.114 121.223 0.072 0.000 2.439 189 L HA 0.280 4.619 4.340 -0.002 0.000 0.269 189 L C 1.241 178.120 176.870 0.014 0.000 1.179 189 L CA 0.092 54.932 54.840 0.000 0.000 0.828 189 L CB 0.830 42.848 42.059 -0.068 0.000 1.106 189 L HN 0.716 nan 8.230 nan 0.000 0.467 190 T N -3.754 110.800 114.554 -0.000 0.000 3.051 190 T HA 0.177 4.526 4.350 -0.002 0.000 0.254 190 T C 0.422 175.121 174.700 -0.001 0.000 0.916 190 T CA 0.387 62.491 62.100 0.007 0.000 0.894 190 T CB -0.071 68.804 68.868 0.011 0.000 1.251 190 T HN 0.713 nan 8.240 nan 0.000 0.517 191 H N -0.406 118.656 119.070 -0.014 0.000 2.637 191 H HA 0.942 5.496 4.556 -0.002 0.000 0.363 191 H C 0.180 175.490 175.328 -0.030 0.000 1.131 191 H CA -0.623 55.415 56.048 -0.016 0.000 1.183 191 H CB 0.981 30.735 29.762 -0.014 0.000 1.637 191 H HN 0.709 nan 8.280 nan 0.000 0.531 192 L N -0.407 120.802 121.223 -0.022 0.000 2.970 192 L HA 1.118 5.457 4.340 -0.002 0.000 0.214 192 L C 0.798 177.652 176.870 -0.026 0.000 1.317 192 L CA 0.425 55.249 54.840 -0.027 0.000 1.187 192 L CB -0.330 41.724 42.059 -0.007 0.000 2.155 192 L HN 2.050 nan 8.230 nan 0.000 0.554 193 E N 0.000 120.188 120.200 -0.020 0.000 2.725 193 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 193 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 193 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440