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 3lao_1_B DATA FIRST_RESID 3 DATA SEQUENCE EANSGPGRVT REQRGHLFLI GLDRAGKRNA FDSAXLADLA LAXGEYERSE DATA SEQUENCE ESRCAVLFAH GEHFTAGLDL XELAPKLXXS GFRYPDGGVD PWGVVQPRRS DATA SEQUENCE KPLVVAVQGT CWTAGIELXL NADIAVAARG TRFAHLEVLR GIPPLGGSTV DATA SEQUENCE RFPRAAGWTD AXRYILTGDE FDADEALRXR LLTEVVEPGE ELARALEYAE DATA SEQUENCE RIARAAPLAV RAALQSAFQG RDEGDDAALS RVNESL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.564 176.600 -0.060 0.000 1.382 3 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 3 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 4 A N 1.484 124.279 122.820 -0.043 0.000 2.362 4 A HA 0.528 4.848 4.320 -0.000 0.000 0.276 4 A C -0.348 177.207 177.584 -0.048 0.000 1.153 4 A CA 0.160 52.171 52.037 -0.043 0.000 0.813 4 A CB 0.260 19.246 19.000 -0.025 0.000 1.081 4 A HN 0.319 nan 8.150 nan 0.000 0.507 5 N N 1.510 120.174 118.700 -0.061 0.000 2.422 5 N HA 0.343 5.083 4.740 -0.000 0.000 0.266 5 N C 0.171 175.648 175.510 -0.054 0.000 1.007 5 N CA -0.087 52.927 53.050 -0.060 0.000 0.941 5 N CB 1.183 39.625 38.487 -0.076 0.000 1.115 5 N HN 0.268 nan 8.380 nan 0.000 0.492 6 S N 0.951 116.626 115.700 -0.043 0.000 2.603 6 S HA 0.310 4.780 4.470 -0.000 0.000 0.232 6 S C 0.768 175.348 174.600 -0.034 0.000 1.016 6 S CA -0.371 57.806 58.200 -0.038 0.000 0.976 6 S CB 0.329 63.512 63.200 -0.029 0.000 0.921 6 S HN 0.702 nan 8.310 nan 0.000 0.516 7 G N 2.435 111.215 108.800 -0.034 0.000 2.582 7 G HA2 0.445 4.405 3.960 -0.000 0.000 0.232 7 G HA3 0.445 4.405 3.960 -0.000 0.000 0.232 7 G C -2.910 171.972 174.900 -0.030 0.000 1.458 7 G CA -1.370 43.713 45.100 -0.027 0.000 1.062 7 G HN 0.111 nan 8.290 nan 0.000 0.566 8 P HA 0.221 nan 4.420 nan 0.000 0.266 8 P C 0.462 177.746 177.300 -0.026 0.000 1.195 8 P CA 0.049 63.141 63.100 -0.014 0.000 0.768 8 P CB 0.527 32.227 31.700 -0.001 0.000 0.838 9 G N 2.754 111.536 108.800 -0.029 0.000 2.544 9 G HA2 0.436 4.396 3.960 -0.000 0.000 0.242 9 G HA3 0.436 4.396 3.960 -0.000 0.000 0.242 9 G C -0.182 174.701 174.900 -0.029 0.000 1.247 9 G CA -0.355 44.711 45.100 -0.057 0.000 0.840 9 G HN 0.738 nan 8.290 nan 0.000 0.578 10 R N -1.501 118.969 120.500 -0.051 0.000 2.756 10 R HA 0.641 4.981 4.340 -0.000 0.000 0.273 10 R C -2.337 173.939 176.300 -0.041 0.000 1.030 10 R CA -0.872 55.216 56.100 -0.020 0.000 0.887 10 R CB 1.221 31.510 30.300 -0.018 0.000 1.274 10 R HN 0.483 nan 8.270 nan 0.000 0.461 11 V N 1.203 121.110 119.914 -0.012 0.000 2.709 11 V HA 0.404 4.524 4.120 -0.000 0.000 0.308 11 V C -0.181 175.907 176.094 -0.009 0.000 1.062 11 V CA -0.383 61.904 62.300 -0.022 0.000 0.901 11 V CB 2.314 34.147 31.823 0.017 0.000 1.003 11 V HN 0.963 nan 8.190 nan 0.000 0.425 12 T N 3.399 117.949 114.554 -0.007 0.000 2.904 12 T HA 0.702 5.051 4.350 -0.000 0.000 0.290 12 T C -0.279 174.424 174.700 0.005 0.000 1.018 12 T CA -0.603 61.514 62.100 0.028 0.000 1.075 12 T CB 0.911 69.863 68.868 0.139 0.000 0.986 12 T HN 0.629 nan 8.240 nan 0.000 0.523 13 R N 0.911 121.399 120.500 -0.020 0.000 2.628 13 R HA 0.600 4.940 4.340 -0.000 0.000 0.288 13 R C -0.942 175.251 176.300 -0.178 0.000 0.980 13 R CA -0.775 55.241 56.100 -0.140 0.000 0.891 13 R CB 2.103 32.361 30.300 -0.070 0.000 1.188 13 R HN 0.872 nan 8.270 nan 0.000 0.450 14 E N 2.489 122.488 120.200 -0.334 0.000 2.304 14 E HA 0.121 4.471 4.350 -0.000 0.000 0.277 14 E C -1.628 174.786 176.600 -0.310 0.000 0.898 14 E CA -0.750 55.516 56.400 -0.225 0.000 0.764 14 E CB 2.123 31.771 29.700 -0.087 0.000 1.216 14 E HN 0.374 nan 8.360 nan 0.000 0.419 15 Q N 3.278 122.985 119.800 -0.155 0.000 2.296 15 Q HA 0.285 4.625 4.340 -0.000 0.000 0.257 15 Q C -1.073 174.914 176.000 -0.023 0.000 0.942 15 Q CA -0.088 55.694 55.803 -0.035 0.000 0.939 15 Q CB 0.958 29.739 28.738 0.072 0.000 1.198 15 Q HN 0.435 nan 8.270 nan 0.000 0.429 16 R N 3.678 124.173 120.500 -0.009 0.000 2.487 16 R HA 0.456 4.796 4.340 -0.000 0.000 0.288 16 R C 0.174 176.464 176.300 -0.017 0.000 1.394 16 R CA 0.519 56.607 56.100 -0.021 0.000 1.155 16 R CB 0.058 30.335 30.300 -0.038 0.000 1.156 16 R HN 0.961 nan 8.270 nan 0.000 0.553 17 G N 2.610 111.380 108.800 -0.050 0.000 2.622 17 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.307 17 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.307 17 G C 0.407 175.247 174.900 -0.100 0.000 1.226 17 G CA 0.639 45.654 45.100 -0.142 0.000 0.997 17 G HN 0.844 nan 8.290 nan 0.000 0.551 18 H N 0.530 119.643 119.070 0.071 0.000 2.547 18 H HA 0.420 4.975 4.556 -0.000 0.000 0.266 18 H C 0.982 176.394 175.328 0.139 0.000 0.988 18 H CA -0.182 55.927 56.048 0.102 0.000 1.147 18 H CB -0.020 29.791 29.762 0.082 0.000 1.365 18 H HN 0.204 nan 8.280 nan 0.000 0.589 19 L N 0.659 121.993 121.223 0.186 0.000 2.325 19 L HA 0.218 4.558 4.340 -0.000 0.000 0.279 19 L C -0.796 176.184 176.870 0.183 0.000 1.054 19 L CA -0.672 54.264 54.840 0.161 0.000 0.804 19 L CB 1.219 43.322 42.059 0.073 0.000 1.200 19 L HN 0.129 nan 8.230 nan 0.000 0.436 20 F N 3.842 123.810 119.950 0.031 0.000 2.382 20 F HA 0.460 4.987 4.527 -0.000 0.000 0.361 20 F C -0.866 174.919 175.800 -0.024 0.000 1.109 20 F CA -0.719 57.294 58.000 0.021 0.000 1.031 20 F CB 0.948 39.987 39.000 0.064 0.000 1.234 20 F HN 0.157 nan 8.300 nan 0.000 0.445 21 L N 7.277 128.324 121.223 -0.293 0.000 2.275 21 L HA 0.461 4.800 4.340 -0.000 0.000 0.288 21 L C -0.403 176.428 176.870 -0.064 0.000 1.046 21 L CA -0.395 54.406 54.840 -0.066 0.000 0.805 21 L CB 1.203 43.269 42.059 0.012 0.000 1.193 21 L HN 0.453 nan 8.230 nan 0.000 0.426 22 I N 2.542 123.166 120.570 0.090 0.000 2.410 22 I HA 0.552 4.722 4.170 -0.000 0.000 0.286 22 I C 0.355 176.307 176.117 -0.275 0.000 1.009 22 I CA -0.423 60.871 61.300 -0.010 0.000 1.111 22 I CB 1.885 39.922 38.000 0.063 0.000 1.262 22 I HN 0.675 nan 8.210 nan 0.000 0.443 23 G N 7.115 115.611 108.800 -0.507 0.000 2.487 23 G HA2 0.591 4.550 3.960 -0.000 0.000 0.314 23 G HA3 0.591 4.550 3.960 -0.000 0.000 0.314 23 G C -0.423 174.192 174.900 -0.474 0.000 1.267 23 G CA -0.643 43.752 45.100 -1.176 0.000 0.937 23 G HN 0.484 nan 8.290 nan 0.000 0.481 24 L N 2.146 123.080 121.223 -0.482 0.000 2.615 24 L HA 0.077 4.417 4.340 -0.000 0.000 0.271 24 L C -0.025 176.755 176.870 -0.151 0.000 1.183 24 L CA 0.076 54.722 54.840 -0.323 0.000 0.933 24 L CB 0.496 42.281 42.059 -0.457 0.000 1.199 24 L HN 0.434 nan 8.230 nan 0.000 0.487 25 D N 4.610 124.939 120.400 -0.118 0.000 2.634 25 D HA 0.195 4.835 4.640 -0.000 0.000 0.318 25 D C 0.146 176.369 176.300 -0.129 0.000 1.226 25 D CA -0.227 53.719 54.000 -0.091 0.000 0.899 25 D CB 0.291 41.016 40.800 -0.125 0.000 1.025 25 D HN 0.422 nan 8.370 nan 0.000 0.501 26 R N 1.279 121.695 120.500 -0.140 0.000 2.470 26 R HA 0.266 4.606 4.340 -0.000 0.000 0.354 26 R C 0.825 177.057 176.300 -0.113 0.000 1.058 26 R CA 0.089 56.108 56.100 -0.134 0.000 1.183 26 R CB 0.118 30.313 30.300 -0.176 0.000 1.398 26 R HN 0.189 nan 8.270 nan 0.000 0.679 27 A N -0.000 122.774 122.820 -0.076 0.000 1.958 27 A HA -0.149 4.171 4.320 -0.000 0.000 0.221 27 A C 1.956 179.521 177.584 -0.032 0.000 1.178 27 A CA 2.113 54.128 52.037 -0.038 0.000 0.642 27 A CB -0.654 18.343 19.000 -0.006 0.000 0.816 27 A HN 0.562 nan 8.150 nan 0.000 0.453 28 G N -0.677 108.098 108.800 -0.042 0.000 2.462 28 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 28 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 28 G C 1.125 176.000 174.900 -0.041 0.000 1.121 28 G CA 1.075 46.153 45.100 -0.035 0.000 0.758 28 G HN 0.486 nan 8.290 nan 0.000 0.559 29 K N 0.134 120.499 120.400 -0.060 0.000 2.593 29 K HA 0.267 4.587 4.320 -0.000 0.000 0.208 29 K C 0.429 176.979 176.600 -0.083 0.000 1.051 29 K CA -0.659 55.590 56.287 -0.063 0.000 1.111 29 K CB 0.449 32.912 32.500 -0.061 0.000 0.849 29 K HN 0.275 nan 8.250 nan 0.000 0.479 30 R N 0.712 121.162 120.500 -0.082 0.000 3.758 30 R HA -0.219 4.121 4.340 -0.000 0.000 0.299 30 R C -0.763 175.453 176.300 -0.140 0.000 1.182 30 R CA 0.789 56.826 56.100 -0.105 0.000 0.809 30 R CB -2.580 27.608 30.300 -0.186 0.000 1.249 30 R HN 0.613 nan 8.270 nan 0.000 0.497 31 N N -1.506 117.086 118.700 -0.180 0.000 2.725 31 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 31 N C 0.088 175.378 175.510 -0.366 0.000 1.103 31 N CA 0.453 53.307 53.050 -0.326 0.000 0.707 31 N CB -0.394 37.855 38.487 -0.396 0.000 1.043 31 N HN 0.624 nan 8.380 nan 0.000 0.553 32 A N 0.177 122.884 122.820 -0.187 0.000 2.546 32 A HA 0.284 4.604 4.320 -0.000 0.000 0.243 32 A C 0.084 177.596 177.584 -0.121 0.000 1.063 32 A CA 0.343 52.334 52.037 -0.076 0.000 0.757 32 A CB 0.027 19.017 19.000 -0.016 0.000 0.991 32 A HN 0.285 nan 8.150 nan 0.000 0.503 33 F N 2.780 122.713 119.950 -0.028 0.000 2.413 33 F HA 0.231 4.758 4.527 -0.000 0.000 0.359 33 F C 0.770 176.535 175.800 -0.057 0.000 1.122 33 F CA -0.315 57.667 58.000 -0.031 0.000 1.160 33 F CB 0.848 39.840 39.000 -0.013 0.000 1.146 33 F HN 0.708 nan 8.300 nan 0.000 0.514 34 D N 0.360 120.817 120.400 0.096 0.000 2.451 34 D HA 0.108 4.748 4.640 -0.000 0.000 0.259 34 D C 1.215 177.560 176.300 0.073 0.000 1.201 34 D CA -0.394 53.640 54.000 0.058 0.000 1.028 34 D CB 0.278 41.096 40.800 0.030 0.000 1.095 34 D HN 0.376 nan 8.370 nan 0.000 0.539 35 S N -0.853 114.888 115.700 0.067 0.000 2.399 35 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 35 S C 1.351 176.055 174.600 0.173 0.000 1.022 35 S CA 0.499 58.779 58.200 0.133 0.000 0.983 35 S CB -0.834 62.479 63.200 0.188 0.000 0.803 35 S HN 0.786 nan 8.310 nan 0.000 0.480 39 A N 0.117 123.182 122.820 0.407 0.000 1.897 39 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 39 A C 1.691 179.442 177.584 0.279 0.000 1.181 39 A CA 2.324 54.584 52.037 0.372 0.000 0.620 39 A CB -0.403 18.756 19.000 0.266 0.000 0.821 39 A HN 0.442 nan 8.150 nan 0.000 0.443 40 D N -0.583 119.952 120.400 0.225 0.000 2.117 40 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 40 D C 1.809 178.216 176.300 0.178 0.000 0.982 40 D CA 1.136 55.238 54.000 0.170 0.000 0.828 40 D CB -0.200 40.673 40.800 0.121 0.000 0.967 40 D HN 0.224 nan 8.370 nan 0.000 0.464 41 L N 0.714 122.065 121.223 0.213 0.000 2.012 41 L HA -0.074 4.265 4.340 -0.000 0.000 0.210 41 L C 2.150 179.121 176.870 0.168 0.000 1.073 41 L CA 2.351 57.306 54.840 0.193 0.000 0.748 41 L CB -1.131 41.080 42.059 0.253 0.000 0.891 41 L HN 0.049 nan 8.230 nan 0.000 0.431 42 A N -0.662 122.288 122.820 0.217 0.000 1.940 42 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 42 A C 2.299 179.956 177.584 0.123 0.000 1.176 42 A CA 1.999 54.120 52.037 0.139 0.000 0.631 42 A CB -0.890 18.246 19.000 0.227 0.000 0.814 42 A HN 0.535 nan 8.150 nan 0.000 0.446 43 L N -0.747 120.570 121.223 0.157 0.000 2.056 43 L HA -0.051 4.288 4.340 -0.000 0.000 0.207 43 L C 2.077 179.024 176.870 0.128 0.000 1.078 43 L CA 0.370 55.286 54.840 0.127 0.000 0.749 43 L CB -0.802 41.334 42.059 0.128 0.000 0.901 43 L HN 0.470 nan 8.230 nan 0.000 0.433 47 E N -0.168 120.010 120.200 -0.037 0.000 2.107 47 E HA -0.120 4.229 4.350 -0.000 0.000 0.191 47 E C 1.941 178.360 176.600 -0.303 0.000 0.982 47 E CA 1.118 57.468 56.400 -0.084 0.000 0.809 47 E CB -0.226 29.500 29.700 0.044 0.000 0.756 47 E HN 0.427 nan 8.360 nan 0.000 0.459 48 Y N 2.198 122.078 120.300 -0.700 0.000 2.097 48 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 48 Y C 2.055 177.736 175.900 -0.365 0.000 1.152 48 Y CA 2.152 59.726 58.100 -0.877 0.000 1.136 48 Y CB -0.323 37.708 38.460 -0.715 0.000 0.975 48 Y HN 0.033 nan 8.280 nan 0.000 0.498 49 E N 0.429 120.381 120.200 -0.414 0.000 2.130 49 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 49 E C 2.185 178.611 176.600 -0.290 0.000 0.998 49 E CA 1.679 57.841 56.400 -0.397 0.000 0.806 49 E CB -0.305 29.275 29.700 -0.200 0.000 0.738 49 E HN 0.566 nan 8.360 nan 0.000 0.459 50 R N 0.185 120.560 120.500 -0.207 0.000 2.317 50 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 50 R C 0.804 177.037 176.300 -0.113 0.000 0.914 50 R CA -0.060 55.962 56.100 -0.130 0.000 1.060 50 R CB 0.343 30.597 30.300 -0.076 0.000 1.015 50 R HN -0.161 nan 8.270 nan 0.000 0.498 51 S N 1.660 117.267 115.700 -0.156 0.000 2.701 51 S HA 0.026 4.496 4.470 -0.000 0.000 0.317 51 S C 1.056 175.621 174.600 -0.059 0.000 1.149 51 S CA -0.430 57.725 58.200 -0.076 0.000 1.052 51 S CB 0.242 63.401 63.200 -0.069 0.000 1.257 51 S HN 0.153 nan 8.310 nan 0.000 0.532 52 E N 3.602 123.785 120.200 -0.029 0.000 2.164 52 E HA -0.239 4.111 4.350 -0.000 0.000 0.206 52 E C 1.040 177.649 176.600 0.015 0.000 1.032 52 E CA 1.972 58.363 56.400 -0.015 0.000 0.832 52 E CB -0.049 29.654 29.700 0.006 0.000 0.742 52 E HN 0.878 nan 8.360 nan 0.000 0.460 53 E N -0.285 119.961 120.200 0.077 0.000 2.498 53 E HA 0.155 4.505 4.350 -0.000 0.000 0.203 53 E C -0.067 176.677 176.600 0.240 0.000 1.013 53 E CA -0.095 56.403 56.400 0.163 0.000 0.927 53 E CB 0.620 30.444 29.700 0.207 0.000 1.012 53 E HN -0.139 nan 8.360 nan 0.000 0.482 54 S N 0.975 116.789 115.700 0.190 0.000 2.513 54 S HA 0.327 4.797 4.470 -0.000 0.000 0.276 54 S C 0.619 175.364 174.600 0.241 0.000 1.254 54 S CA -0.612 57.773 58.200 0.309 0.000 1.053 54 S CB 1.266 64.725 63.200 0.432 0.000 0.958 54 S HN 0.192 nan 8.310 nan 0.000 0.491 55 R N 0.358 121.023 120.500 0.276 0.000 2.344 55 R HA 0.297 4.637 4.340 -0.000 0.000 0.209 55 R C -0.006 176.455 176.300 0.268 0.000 0.886 55 R CA 0.164 56.368 56.100 0.173 0.000 1.040 55 R CB 0.642 30.972 30.300 0.051 0.000 1.114 55 R HN 0.588 nan 8.270 nan 0.000 0.547 56 C N 0.090 119.600 119.300 0.350 0.000 3.090 56 C HA 0.730 5.189 4.460 -0.000 0.000 0.347 56 C C -1.220 173.776 174.990 0.010 0.000 1.147 56 C CA -0.667 58.499 59.018 0.246 0.000 1.305 56 C CB 1.437 29.263 27.740 0.143 0.000 1.692 56 C HN 0.391 nan 8.230 nan 0.000 0.506 57 A N 3.744 126.344 122.820 -0.367 0.000 2.324 57 A HA 0.801 5.121 4.320 -0.000 0.000 0.330 57 A C -0.977 176.517 177.584 -0.150 0.000 1.165 57 A CA -0.350 51.377 52.037 -0.516 0.000 0.813 57 A CB 1.050 19.351 19.000 -1.165 0.000 1.197 57 A HN 1.072 nan 8.150 nan 0.000 0.484 58 V N 3.392 123.285 119.914 -0.034 0.000 2.378 58 V HA 0.326 4.446 4.120 -0.000 0.000 0.288 58 V C -0.521 175.656 176.094 0.138 0.000 1.016 58 V CA -0.431 61.893 62.300 0.040 0.000 0.840 58 V CB 1.012 32.856 31.823 0.036 0.000 0.994 58 V HN 0.792 nan 8.190 nan 0.000 0.431 59 L N 7.803 129.099 121.223 0.122 0.000 2.265 59 L HA 0.771 5.111 4.340 -0.000 0.000 0.288 59 L C -0.599 176.442 176.870 0.285 0.000 1.058 59 L CA 0.265 55.198 54.840 0.155 0.000 0.809 59 L CB 0.515 42.633 42.059 0.099 0.000 1.179 59 L HN 0.600 nan 8.230 nan 0.000 0.429 60 F N 3.495 123.477 119.950 0.054 0.000 2.726 60 F HA 0.977 5.504 4.527 -0.000 0.000 0.324 60 F C -1.052 174.761 175.800 0.022 0.000 1.140 60 F CA -0.906 57.140 58.000 0.078 0.000 0.964 60 F CB 1.011 39.978 39.000 -0.054 0.000 1.399 60 F HN 0.573 nan 8.300 nan 0.000 0.491 61 A N 0.583 123.379 122.820 -0.039 0.000 2.356 61 A HA 0.577 4.897 4.320 -0.000 0.000 0.310 61 A C -1.197 176.295 177.584 -0.153 0.000 1.075 61 A CA -0.657 51.238 52.037 -0.237 0.000 0.746 61 A CB 0.348 19.297 19.000 -0.086 0.000 1.221 61 A HN 0.845 nan 8.150 nan 0.000 0.443 62 H N 0.932 119.918 119.070 -0.139 0.000 2.690 62 H HA 0.466 5.021 4.556 -0.000 0.000 0.365 62 H C 1.164 176.478 175.328 -0.023 0.000 1.142 62 H CA 1.593 57.640 56.048 -0.002 0.000 1.417 62 H CB 1.133 30.867 29.762 -0.046 0.000 1.446 62 H HN 1.469 nan 8.280 nan 0.000 0.599 63 G N 2.092 110.962 108.800 0.117 0.000 2.512 63 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.210 63 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.210 63 G C 0.299 175.179 174.900 -0.033 0.000 1.295 63 G CA 0.030 45.152 45.100 0.036 0.000 0.934 63 G HN 0.602 nan 8.290 nan 0.000 0.554 64 E N 0.145 120.274 120.200 -0.118 0.000 2.481 64 E HA 0.169 4.519 4.350 -0.000 0.000 0.198 64 E C -0.036 176.183 176.600 -0.634 0.000 1.027 64 E CA 0.054 56.243 56.400 -0.351 0.000 0.900 64 E CB 0.368 29.816 29.700 -0.421 0.000 0.993 64 E HN 0.463 nan 8.360 nan 0.000 0.482 65 H N -0.787 118.240 119.070 -0.072 0.000 2.744 65 H HA 0.061 4.617 4.556 -0.000 0.000 0.339 65 H C -0.094 175.187 175.328 -0.078 0.000 1.004 65 H CA -0.700 55.280 56.048 -0.113 0.000 1.257 65 H CB 1.214 30.879 29.762 -0.160 0.000 1.552 65 H HN -0.005 nan 8.280 nan 0.000 0.522 66 F N 2.743 122.627 119.950 -0.109 0.000 2.026 66 F HA -0.138 4.389 4.527 -0.000 0.000 0.296 66 F C 0.842 176.596 175.800 -0.076 0.000 1.133 66 F CA 1.693 59.632 58.000 -0.101 0.000 1.188 66 F CB 0.450 39.381 39.000 -0.114 0.000 0.968 66 F HN 0.474 nan 8.300 nan 0.000 0.476 67 T N -1.764 112.729 114.554 -0.102 0.000 3.047 67 T HA 0.530 4.880 4.350 -0.000 0.000 0.340 67 T C -0.085 174.567 174.700 -0.079 0.000 1.421 67 T CA -0.293 61.726 62.100 -0.135 0.000 1.090 67 T CB 1.191 70.046 68.868 -0.022 0.000 1.292 67 T HN 0.286 nan 8.240 nan 0.000 0.480 68 A N 2.297 125.087 122.820 -0.051 0.000 2.238 68 A HA 0.659 4.979 4.320 -0.000 0.000 0.208 68 A C 1.469 179.223 177.584 0.283 0.000 1.177 68 A CA 1.171 53.255 52.037 0.078 0.000 0.804 68 A CB -1.209 17.834 19.000 0.071 0.000 0.823 68 A HN 2.091 nan 8.150 nan 0.000 0.482 69 G N -1.106 107.853 108.800 0.265 0.000 2.512 69 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.210 69 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.210 69 G C -0.319 174.742 174.900 0.268 0.000 1.295 69 G CA -0.451 44.821 45.100 0.286 0.000 0.934 69 G HN 0.548 nan 8.290 nan 0.000 0.554 70 L N 0.830 122.135 121.223 0.137 0.000 2.439 70 L HA 0.291 4.631 4.340 -0.000 0.000 0.269 70 L C 0.395 177.305 176.870 0.066 0.000 1.179 70 L CA -0.290 54.596 54.840 0.077 0.000 0.828 70 L CB 0.644 42.672 42.059 -0.052 0.000 1.106 70 L HN 0.621 nan 8.230 nan 0.000 0.467 71 D N 3.587 124.019 120.400 0.053 0.000 2.483 71 D HA 0.248 4.888 4.640 -0.000 0.000 0.220 71 D C 0.253 176.555 176.300 0.004 0.000 1.173 71 D CA -0.196 53.819 54.000 0.026 0.000 0.964 71 D CB 0.175 40.988 40.800 0.021 0.000 1.046 71 D HN 0.287 nan 8.370 nan 0.000 0.517 75 L N 0.894 122.116 121.223 -0.001 0.000 2.221 75 L HA 0.266 4.606 4.340 -0.000 0.000 0.202 75 L C 2.525 179.392 176.870 -0.005 0.000 1.074 75 L CA 1.171 56.006 54.840 -0.009 0.000 0.795 75 L CB -0.135 41.895 42.059 -0.050 0.000 0.960 75 L HN 0.166 nan 8.230 nan 0.000 0.458 76 A N 1.042 123.855 122.820 -0.011 0.000 1.883 76 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 76 A C -0.807 176.778 177.584 0.002 0.000 1.186 76 A CA 1.465 53.497 52.037 -0.008 0.000 0.624 76 A CB -1.968 17.025 19.000 -0.011 0.000 0.822 76 A HN 0.280 nan 8.150 nan 0.000 0.444 77 P HA 0.049 nan 4.420 nan 0.000 0.279 77 P C 0.171 177.478 177.300 0.012 0.000 1.451 77 P CA 1.003 64.106 63.100 0.006 0.000 0.783 77 P CB -0.196 31.507 31.700 0.005 0.000 1.490 78 K N -1.163 119.249 120.400 0.019 0.000 2.585 78 K HA 0.197 4.516 4.320 -0.000 0.000 0.210 78 K C -0.151 176.470 176.600 0.035 0.000 1.294 78 K CA -0.059 56.246 56.287 0.030 0.000 1.025 78 K CB 0.647 33.179 32.500 0.055 0.000 1.076 78 K HN 0.039 nan 8.250 nan 0.000 0.613 83 G N 1.440 110.246 108.800 0.011 0.000 2.733 83 G HA2 0.128 4.088 3.960 -0.000 0.000 0.686 83 G HA3 0.128 4.088 3.960 -0.000 0.000 0.686 83 G C -0.981 173.941 174.900 0.037 0.000 1.373 83 G CA -0.582 44.530 45.100 0.020 0.000 0.838 83 G HN 1.677 nan 8.290 nan 0.000 0.588 84 F N 2.900 122.772 119.950 -0.129 0.000 2.402 84 F HA 0.703 5.230 4.527 -0.000 0.000 0.355 84 F C 0.681 176.318 175.800 -0.270 0.000 1.123 84 F CA -1.168 56.698 58.000 -0.223 0.000 1.021 84 F CB 0.982 39.793 39.000 -0.316 0.000 1.160 84 F HN 0.484 nan 8.300 nan 0.000 0.451 85 R N 5.424 125.376 120.500 -0.913 0.000 2.368 85 R HA 0.270 4.610 4.340 -0.000 0.000 0.302 85 R C -1.213 174.449 176.300 -1.062 0.000 1.002 85 R CA -0.606 55.079 56.100 -0.692 0.000 0.929 85 R CB 0.716 30.780 30.300 -0.393 0.000 1.073 85 R HN 0.624 nan 8.270 nan 0.000 0.464 86 Y N 1.724 121.855 120.300 -0.282 0.000 2.374 86 Y HA 0.325 4.875 4.550 0.000 0.000 0.322 86 Y C -1.310 174.545 175.900 -0.076 0.000 1.275 86 Y CA -1.853 56.191 58.100 -0.093 0.000 1.307 86 Y CB 0.275 38.788 38.460 0.088 0.000 1.282 86 Y HN 0.406 nan 8.280 nan 0.000 0.509 87 P HA 0.069 nan 4.420 nan 0.000 0.272 87 P C -1.211 176.138 177.300 0.082 0.000 1.230 87 P CA -0.410 62.739 63.100 0.081 0.000 0.788 87 P CB 0.509 32.274 31.700 0.108 0.000 0.949 88 D N 0.534 120.961 120.400 0.045 0.000 2.506 88 D HA 0.244 4.884 4.640 -0.000 0.000 0.234 88 D C 1.517 177.843 176.300 0.042 0.000 1.143 88 D CA 1.549 55.572 54.000 0.037 0.000 0.871 88 D CB -0.262 40.551 40.800 0.021 0.000 1.190 88 D HN 0.673 nan 8.370 nan 0.000 0.459 89 G N 1.319 110.138 108.800 0.032 0.000 2.233 89 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.270 89 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.270 89 G C 0.690 175.613 174.900 0.038 0.000 1.011 89 G CA 0.313 45.428 45.100 0.025 0.000 0.762 89 G HN 0.781 nan 8.290 nan 0.000 0.511 90 G N -1.697 107.140 108.800 0.061 0.000 2.437 90 G HA2 0.684 4.644 3.960 -0.000 0.000 0.319 90 G HA3 0.684 4.644 3.960 -0.000 0.000 0.319 90 G C -0.481 174.421 174.900 0.004 0.000 1.158 90 G CA -0.180 44.961 45.100 0.067 0.000 0.899 90 G HN 0.860 nan 8.290 nan 0.000 0.502 91 V N 1.209 121.096 119.914 -0.045 0.000 2.495 91 V HA 0.214 4.334 4.120 -0.000 0.000 0.298 91 V C -0.410 175.530 176.094 -0.255 0.000 1.031 91 V CA -0.899 61.334 62.300 -0.112 0.000 0.871 91 V CB 1.756 33.540 31.823 -0.065 0.000 0.988 91 V HN 0.793 nan 8.190 nan 0.000 0.432 92 D N 6.307 126.473 120.400 -0.390 0.000 2.389 92 D HA 0.116 4.756 4.640 -0.000 0.000 0.263 92 D C -1.507 174.658 176.300 -0.226 0.000 1.255 92 D CA -1.472 52.183 54.000 -0.575 0.000 0.914 92 D CB 1.763 42.346 40.800 -0.362 0.000 1.116 92 D HN 0.208 nan 8.370 nan 0.000 0.502 93 P HA -0.109 nan 4.420 nan 0.000 0.216 93 P C 1.189 178.281 177.300 -0.348 0.000 1.153 93 P CA 0.953 63.880 63.100 -0.287 0.000 0.858 93 P CB 0.012 31.403 31.700 -0.514 0.000 0.789 94 W N -0.774 120.482 121.300 -0.073 0.000 2.961 94 W HA 0.141 4.801 4.660 -0.000 0.000 0.240 94 W C 1.128 177.636 176.519 -0.018 0.000 1.305 94 W CA 1.209 58.539 57.345 -0.024 0.000 1.465 94 W CB -1.063 28.397 29.460 -0.000 0.000 1.135 94 W HN 0.115 nan 8.180 nan 0.000 0.688 95 G N 1.067 109.908 108.800 0.069 0.000 2.321 95 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.287 95 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.287 95 G C 0.588 175.515 174.900 0.044 0.000 1.018 95 G CA 0.587 45.691 45.100 0.006 0.000 0.855 95 G HN 0.210 nan 8.290 nan 0.000 0.507 96 V N -1.243 118.735 119.914 0.107 0.000 2.922 96 V HA 0.169 4.289 4.120 -0.000 0.000 0.242 96 V C 1.437 177.581 176.094 0.083 0.000 1.094 96 V CA 1.093 63.458 62.300 0.107 0.000 1.106 96 V CB 0.876 32.790 31.823 0.152 0.000 0.799 96 V HN 0.243 nan 8.190 nan 0.000 0.474 97 V N 1.809 121.781 119.914 0.096 0.000 2.427 97 V HA 0.348 4.467 4.120 -0.000 0.000 0.286 97 V C 0.007 176.118 176.094 0.028 0.000 1.034 97 V CA -0.805 61.550 62.300 0.092 0.000 0.893 97 V CB 1.620 33.562 31.823 0.199 0.000 0.982 97 V HN 0.342 nan 8.190 nan 0.000 0.452 98 Q N 5.237 125.048 119.800 0.018 0.000 2.395 98 Q HA 0.254 4.594 4.340 -0.000 0.000 0.271 98 Q C -2.079 173.918 176.000 -0.005 0.000 1.026 98 Q CA -1.067 54.729 55.803 -0.011 0.000 0.900 98 Q CB 0.402 29.135 28.738 -0.008 0.000 1.266 98 Q HN 0.532 nan 8.270 nan 0.000 0.430 99 P HA 0.274 nan 4.420 nan 0.000 0.284 99 P C -0.529 176.720 177.300 -0.085 0.000 1.258 99 P CA -0.605 62.464 63.100 -0.052 0.000 0.824 99 P CB 1.094 32.767 31.700 -0.045 0.000 1.038 100 R N 2.115 122.541 120.500 -0.123 0.000 2.531 100 R HA 0.219 4.559 4.340 -0.000 0.000 0.273 100 R C 0.699 176.901 176.300 -0.164 0.000 1.070 100 R CA -0.570 55.413 56.100 -0.195 0.000 1.112 100 R CB 0.753 30.855 30.300 -0.331 0.000 1.049 100 R HN 0.608 nan 8.270 nan 0.000 0.508 101 R N 1.040 121.455 120.500 -0.142 0.000 2.905 101 R HA 0.011 4.351 4.340 -0.000 0.000 0.273 101 R C -0.028 176.266 176.300 -0.010 0.000 1.033 101 R CA 0.475 56.547 56.100 -0.045 0.000 1.182 101 R CB 0.227 30.558 30.300 0.052 0.000 1.097 101 R HN 0.769 nan 8.270 nan 0.000 0.504 102 S N -1.492 114.237 115.700 0.049 0.000 2.893 102 S HA 0.249 4.719 4.470 -0.000 0.000 0.258 102 S C -0.310 174.351 174.600 0.103 0.000 1.034 102 S CA -0.762 57.509 58.200 0.118 0.000 1.167 102 S CB 0.394 63.613 63.200 0.032 0.000 1.137 102 S HN 0.600 nan 8.310 nan 0.000 0.650 103 K N 1.219 121.668 120.400 0.082 0.000 2.352 103 K HA 0.632 4.952 4.320 -0.000 0.000 0.240 103 K C -3.259 173.497 176.600 0.259 0.000 1.017 103 K CA -2.424 53.918 56.287 0.090 0.000 0.851 103 K CB 1.264 33.676 32.500 -0.146 0.000 1.261 103 K HN -0.032 nan 8.250 nan 0.000 0.451 104 P HA 0.193 nan 4.420 nan 0.000 0.278 104 P C -1.349 176.061 177.300 0.184 0.000 1.238 104 P CA -0.471 62.742 63.100 0.188 0.000 0.794 104 P CB 0.555 32.331 31.700 0.125 0.000 0.955 105 L N 3.521 124.803 121.223 0.099 0.000 2.410 105 L HA 0.573 4.913 4.340 -0.000 0.000 0.270 105 L C -1.398 175.472 176.870 -0.001 0.000 0.983 105 L CA -0.612 54.243 54.840 0.026 0.000 0.822 105 L CB 2.087 44.166 42.059 0.033 0.000 1.285 105 L HN 0.057 nan 8.230 nan 0.000 0.409 106 V N 5.112 125.016 119.914 -0.015 0.000 2.628 106 V HA 0.702 4.822 4.120 -0.000 0.000 0.306 106 V C -0.777 175.305 176.094 -0.019 0.000 1.045 106 V CA -0.668 61.615 62.300 -0.027 0.000 0.905 106 V CB 2.055 33.877 31.823 -0.002 0.000 0.997 106 V HN 0.609 nan 8.190 nan 0.000 0.436 107 V N 3.961 123.846 119.914 -0.049 0.000 2.656 107 V HA 0.917 5.036 4.120 -0.000 0.000 0.307 107 V C -0.181 175.863 176.094 -0.083 0.000 1.051 107 V CA -0.271 62.006 62.300 -0.039 0.000 0.893 107 V CB 1.950 33.735 31.823 -0.064 0.000 0.999 107 V HN 1.094 nan 8.190 nan 0.000 0.426 108 A N 6.118 128.915 122.820 -0.038 0.000 2.303 108 A HA 0.857 5.177 4.320 -0.000 0.000 0.320 108 A C -0.651 176.823 177.584 -0.183 0.000 1.192 108 A CA -0.217 51.779 52.037 -0.069 0.000 0.821 108 A CB 1.399 20.406 19.000 0.012 0.000 1.188 108 A HN 1.813 nan 8.150 nan 0.000 0.492 109 V N 1.091 120.831 119.914 -0.291 0.000 2.823 109 V HA 0.928 5.048 4.120 -0.000 0.000 0.312 109 V C -0.871 175.101 176.094 -0.205 0.000 1.072 109 V CA -0.686 61.350 62.300 -0.440 0.000 0.937 109 V CB 1.746 33.146 31.823 -0.705 0.000 1.013 109 V HN 1.140 nan 8.190 nan 0.000 0.430 110 Q N 2.885 122.601 119.800 -0.140 0.000 2.418 110 Q HA 0.711 5.051 4.340 -0.000 0.000 0.282 110 Q C 0.349 176.226 176.000 -0.204 0.000 1.044 110 Q CA 0.077 55.787 55.803 -0.155 0.000 0.813 110 Q CB 1.527 30.200 28.738 -0.108 0.000 1.428 110 Q HN 2.228 nan 8.270 nan 0.000 0.402 111 G N 1.794 110.440 108.800 -0.256 0.000 3.274 111 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.313 111 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.313 111 G C -0.276 174.441 174.900 -0.306 0.000 1.295 111 G CA 0.513 45.450 45.100 -0.270 0.000 1.004 111 G HN 0.877 nan 8.290 nan 0.000 0.614 112 T N -0.081 114.336 114.554 -0.228 0.000 2.829 112 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 112 T C -0.781 173.523 174.700 -0.659 0.000 0.999 112 T CA 0.569 62.278 62.100 -0.651 0.000 0.983 112 T CB 1.724 70.197 68.868 -0.660 0.000 0.968 112 T HN 1.208 nan 8.240 nan 0.000 0.446 113 C N 6.128 124.879 119.300 -0.916 0.000 3.498 113 C HA 0.452 4.912 4.460 -0.000 0.000 0.218 113 C C -0.689 174.305 174.990 0.008 0.000 1.284 113 C CA -1.079 57.730 59.018 -0.349 0.000 1.343 113 C CB -1.218 26.254 27.740 -0.446 0.000 1.825 113 C HN 0.971 nan 8.230 nan 0.000 0.518 114 W N 3.756 125.079 121.300 0.038 0.000 2.261 114 W HA 0.386 5.046 4.660 -0.000 0.000 0.323 114 W C 1.521 178.056 176.519 0.028 0.000 1.243 114 W CA 0.158 57.512 57.345 0.015 0.000 1.210 114 W CB 0.979 30.441 29.460 0.004 0.000 1.149 114 W HN 0.828 nan 8.180 nan 0.000 0.562 115 T N 0.579 115.263 114.554 0.216 0.000 13.375 115 T HA -0.486 3.864 4.350 -0.000 0.000 0.419 115 T C 1.223 175.955 174.700 0.054 0.000 1.441 115 T CA 2.031 64.121 62.100 -0.015 0.000 2.356 115 T CB -1.404 67.493 68.868 0.049 0.000 2.802 115 T HN 0.704 nan 8.240 nan 0.000 0.584 116 A N 2.141 125.056 122.820 0.158 0.000 2.119 116 A HA 0.445 4.765 4.320 -0.000 0.000 0.217 116 A C 2.513 180.385 177.584 0.481 0.000 1.153 116 A CA 1.906 54.084 52.037 0.234 0.000 0.692 116 A CB -1.135 17.899 19.000 0.056 0.000 0.799 116 A HN 1.077 nan 8.150 nan 0.000 0.458 117 G N 0.158 109.201 108.800 0.404 0.000 2.408 117 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.215 117 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.215 117 G C 1.472 176.613 174.900 0.403 0.000 1.156 117 G CA 0.837 46.230 45.100 0.489 0.000 0.793 117 G HN 0.434 nan 8.290 nan 0.000 0.535 118 I N 0.520 121.281 120.570 0.319 0.000 2.087 118 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 118 I C 2.761 178.986 176.117 0.180 0.000 1.054 118 I CA 1.457 62.892 61.300 0.224 0.000 1.311 118 I CB -0.187 37.931 38.000 0.196 0.000 1.024 118 I HN 0.130 nan 8.210 nan 0.000 0.402 119 E N 0.659 121.026 120.200 0.277 0.000 2.153 119 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 119 E C 1.085 177.799 176.600 0.190 0.000 0.988 119 E CA 0.530 57.119 56.400 0.315 0.000 0.811 119 E CB -0.137 29.853 29.700 0.483 0.000 0.746 119 E HN 0.136 nan 8.360 nan 0.000 0.466 123 N N 1.327 120.024 118.700 -0.005 0.000 2.398 123 N HA 0.253 4.993 4.740 -0.000 0.000 0.188 123 N C 0.489 176.012 175.510 0.023 0.000 1.122 123 N CA 0.684 53.742 53.050 0.014 0.000 0.866 123 N CB 0.478 38.938 38.487 -0.045 0.000 0.970 123 N HN 0.399 nan 8.380 nan 0.000 0.462 124 A N -0.598 122.217 122.820 -0.008 0.000 2.248 124 A HA 0.372 4.691 4.320 -0.000 0.000 0.316 124 A C 0.329 177.906 177.584 -0.012 0.000 1.101 124 A CA -0.516 51.517 52.037 -0.008 0.000 0.875 124 A CB 0.571 19.546 19.000 -0.043 0.000 1.207 124 A HN 0.281 nan 8.150 nan 0.000 0.504 125 D N -0.786 119.601 120.400 -0.021 0.000 2.338 125 D HA 0.159 4.798 4.640 -0.000 0.000 0.208 125 D C -0.057 176.183 176.300 -0.100 0.000 0.997 125 D CA 1.035 55.006 54.000 -0.049 0.000 0.880 125 D CB 0.398 41.177 40.800 -0.034 0.000 0.980 125 D HN 0.277 nan 8.370 nan 0.000 0.509 126 I N 0.690 121.183 120.570 -0.129 0.000 2.607 126 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 126 I C -0.857 175.136 176.117 -0.206 0.000 1.129 126 I CA -1.134 60.026 61.300 -0.234 0.000 1.042 126 I CB 1.831 39.633 38.000 -0.331 0.000 1.242 126 I HN -0.274 nan 8.210 nan 0.000 0.421 127 A N 6.298 128.981 122.820 -0.228 0.000 2.335 127 A HA 0.793 5.113 4.320 -0.000 0.000 0.304 127 A C -1.078 176.399 177.584 -0.178 0.000 1.118 127 A CA -0.516 51.412 52.037 -0.182 0.000 0.757 127 A CB 1.459 20.363 19.000 -0.160 0.000 1.188 127 A HN 0.377 nan 8.150 nan 0.000 0.460 128 V N 1.786 121.616 119.914 -0.140 0.000 2.495 128 V HA 0.783 4.903 4.120 -0.000 0.000 0.298 128 V C 0.349 176.402 176.094 -0.069 0.000 1.031 128 V CA -0.163 62.086 62.300 -0.084 0.000 0.871 128 V CB 1.517 33.320 31.823 -0.033 0.000 0.988 128 V HN 1.253 nan 8.190 nan 0.000 0.432 129 A N 3.606 126.408 122.820 -0.030 0.000 2.365 129 A HA 0.927 5.247 4.320 -0.000 0.000 0.318 129 A C 0.050 177.627 177.584 -0.013 0.000 1.091 129 A CA -0.392 51.636 52.037 -0.014 0.000 0.763 129 A CB 1.514 20.574 19.000 0.100 0.000 1.248 129 A HN 1.339 nan 8.150 nan 0.000 0.442 130 A N 1.472 124.266 122.820 -0.043 0.000 2.477 130 A HA 0.483 4.803 4.320 -0.000 0.000 0.246 130 A C 0.763 178.331 177.584 -0.027 0.000 1.078 130 A CA -0.183 51.829 52.037 -0.042 0.000 0.770 130 A CB -0.133 18.823 19.000 -0.072 0.000 1.011 130 A HN 0.997 nan 8.150 nan 0.000 0.494 131 R N 1.706 122.200 120.500 -0.010 0.000 2.523 131 R HA 0.253 4.593 4.340 -0.000 0.000 0.281 131 R C 1.291 177.582 176.300 -0.015 0.000 0.969 131 R CA 1.700 57.802 56.100 0.003 0.000 1.093 131 R CB -0.173 30.130 30.300 0.005 0.000 0.917 131 R HN 1.849 nan 8.270 nan 0.000 0.408 132 G N 2.346 111.144 108.800 -0.002 0.000 2.176 132 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 132 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 132 G C 0.151 174.998 174.900 -0.088 0.000 0.979 132 G CA 0.306 45.391 45.100 -0.025 0.000 0.641 132 G HN 0.700 nan 8.290 nan 0.000 0.530 133 T N 1.183 115.658 114.554 -0.132 0.000 2.926 133 T HA 0.498 4.847 4.350 -0.000 0.000 0.307 133 T C 0.694 175.133 174.700 -0.434 0.000 1.059 133 T CA 0.285 62.188 62.100 -0.328 0.000 1.122 133 T CB 0.779 69.406 68.868 -0.402 0.000 0.972 133 T HN 0.465 nan 8.240 nan 0.000 0.545 134 R N 1.153 121.277 120.500 -0.627 0.000 2.562 134 R HA 0.611 4.950 4.340 -0.000 0.000 0.298 134 R C -1.207 174.632 176.300 -0.768 0.000 0.961 134 R CA -0.539 55.279 56.100 -0.470 0.000 0.881 134 R CB 1.368 31.541 30.300 -0.213 0.000 1.159 134 R HN 0.476 nan 8.270 nan 0.000 0.450 135 F N 0.814 120.579 119.950 -0.308 0.000 2.551 135 F HA 0.787 5.313 4.527 -0.000 0.000 0.316 135 F C -0.087 175.626 175.800 -0.145 0.000 1.089 135 F CA -0.714 57.045 58.000 -0.401 0.000 0.915 135 F CB 2.506 40.742 39.000 -1.272 0.000 1.186 135 F HN 0.572 nan 8.300 nan 0.000 0.456 136 A N 0.999 124.086 122.820 0.446 0.000 2.594 136 A HA 0.534 4.854 4.320 -0.000 0.000 0.296 136 A C -1.907 175.830 177.584 0.255 0.000 1.061 136 A CA -0.723 51.473 52.037 0.266 0.000 0.689 136 A CB 0.764 19.739 19.000 -0.043 0.000 1.280 136 A HN 0.871 nan 8.150 nan 0.000 0.406 137 H N 2.166 121.418 119.070 0.303 0.000 2.745 137 H HA 0.389 4.945 4.556 -0.000 0.000 0.235 137 H C 0.824 176.204 175.328 0.087 0.000 1.815 137 H CA 0.046 56.232 56.048 0.230 0.000 1.321 137 H CB -0.105 29.828 29.762 0.284 0.000 1.716 137 H HN 0.511 nan 8.280 nan 0.000 0.546 138 L N 0.846 122.083 121.223 0.022 0.000 2.456 138 L HA -0.103 4.237 4.340 -0.000 0.000 0.224 138 L C 2.572 179.436 176.870 -0.010 0.000 1.148 138 L CA 0.621 55.419 54.840 -0.070 0.000 0.825 138 L CB -0.134 41.764 42.059 -0.268 0.000 0.937 138 L HN 0.627 nan 8.230 nan 0.000 0.450 139 E N 1.424 121.657 120.200 0.055 0.000 2.097 139 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 139 E C 2.033 178.657 176.600 0.041 0.000 1.000 139 E CA 2.296 58.728 56.400 0.053 0.000 0.804 139 E CB -0.080 29.681 29.700 0.101 0.000 0.740 139 E HN 0.426 nan 8.360 nan 0.000 0.454 140 V N 1.117 121.065 119.914 0.058 0.000 2.282 140 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 140 V C 2.872 178.971 176.094 0.008 0.000 1.057 140 V CA 1.892 64.209 62.300 0.027 0.000 1.032 140 V CB -1.119 30.717 31.823 0.021 0.000 0.645 140 V HN 0.200 nan 8.190 nan 0.000 0.447 141 L N -0.838 120.386 121.223 0.001 0.000 2.189 141 L HA -0.171 4.169 4.340 -0.000 0.000 0.214 141 L C 2.809 179.670 176.870 -0.015 0.000 1.097 141 L CA 1.787 56.619 54.840 -0.013 0.000 0.764 141 L CB -0.557 41.484 42.059 -0.029 0.000 0.900 141 L HN 0.407 nan 8.230 nan 0.000 0.436 142 R N -1.108 119.384 120.500 -0.012 0.000 1.933 142 R HA 0.378 4.718 4.340 -0.000 0.000 0.167 142 R C 0.695 176.992 176.300 -0.006 0.000 1.823 142 R CA 0.599 56.691 56.100 -0.012 0.000 1.418 142 R CB 0.042 30.332 30.300 -0.017 0.000 1.174 142 R HN 0.260 nan 8.270 nan 0.000 0.476 143 G N 0.100 108.899 108.800 -0.002 0.000 2.682 143 G HA2 0.430 4.390 3.960 -0.000 0.000 0.303 143 G HA3 0.430 4.390 3.960 -0.000 0.000 0.303 143 G C -0.918 173.985 174.900 0.005 0.000 1.341 143 G CA -0.934 44.166 45.100 0.000 0.000 0.784 143 G HN 0.059 nan 8.290 nan 0.000 0.497 144 I N 2.122 122.695 120.570 0.004 0.000 2.752 144 I HA 0.170 4.340 4.170 -0.000 0.000 0.287 144 I C -1.689 174.429 176.117 0.002 0.000 1.188 144 I CA -0.888 60.416 61.300 0.007 0.000 1.427 144 I CB 0.831 38.834 38.000 0.005 0.000 1.365 144 I HN 0.151 nan 8.210 nan 0.000 0.585 145 P HA 0.303 nan 4.420 nan 0.000 0.293 145 P C -2.299 174.975 177.300 -0.043 0.000 1.313 145 P CA -1.753 61.338 63.100 -0.014 0.000 0.787 145 P CB 0.773 32.480 31.700 0.011 0.000 0.910 146 P HA 0.096 nan 4.420 nan 0.000 0.226 146 P C 0.053 177.270 177.300 -0.137 0.000 1.153 146 P CA 0.836 63.886 63.100 -0.082 0.000 0.777 146 P CB 0.352 32.001 31.700 -0.084 0.000 0.794 147 L N -4.193 116.905 121.223 -0.209 0.000 2.845 147 L HA 0.448 4.788 4.340 -0.000 0.000 0.256 147 L C 0.126 176.712 176.870 -0.474 0.000 0.968 147 L CA -0.156 54.466 54.840 -0.363 0.000 0.944 147 L CB 0.943 42.688 42.059 -0.522 0.000 1.494 147 L HN 0.095 nan 8.230 nan 0.000 0.419 148 G N 1.825 110.220 108.800 -0.674 0.000 2.180 148 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.263 148 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.263 148 G C 0.581 175.430 174.900 -0.085 0.000 0.989 148 G CA 0.597 45.366 45.100 -0.552 0.000 0.692 148 G HN 1.257 nan 8.290 nan 0.000 0.526 149 G N -0.242 108.524 108.800 -0.056 0.000 2.720 149 G HA2 0.438 4.398 3.960 -0.000 0.000 0.237 149 G HA3 0.438 4.398 3.960 -0.000 0.000 0.237 149 G C 0.684 175.695 174.900 0.185 0.000 1.239 149 G CA 0.943 46.085 45.100 0.070 0.000 0.847 149 G HN 1.377 nan 8.290 nan 0.000 0.593 150 S N -0.698 115.139 115.700 0.229 0.000 2.568 150 S HA 0.447 4.917 4.470 -0.000 0.000 0.282 150 S C 0.764 175.449 174.600 0.141 0.000 1.338 150 S CA 0.485 58.812 58.200 0.213 0.000 1.045 150 S CB 0.073 63.252 63.200 -0.036 0.000 0.873 150 S HN 0.984 nan 8.310 nan 0.000 0.516 151 T N 1.403 116.056 114.554 0.166 0.000 2.858 151 T HA 0.458 4.808 4.350 -0.000 0.000 0.285 151 T C 1.177 175.954 174.700 0.129 0.000 1.052 151 T CA -0.515 61.676 62.100 0.153 0.000 1.009 151 T CB 0.841 69.824 68.868 0.191 0.000 1.241 151 T HN 0.426 nan 8.240 nan 0.000 0.542 152 V N 0.223 120.218 119.914 0.135 0.000 3.041 152 V HA -0.014 4.106 4.120 -0.000 0.000 0.260 152 V C 2.591 178.777 176.094 0.155 0.000 1.105 152 V CA 0.727 63.112 62.300 0.142 0.000 1.125 152 V CB -1.212 30.695 31.823 0.141 0.000 0.730 152 V HN 0.702 nan 8.190 nan 0.000 0.479 153 R N -0.371 120.226 120.500 0.160 0.000 2.081 153 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 153 R C 2.244 178.652 176.300 0.180 0.000 1.131 153 R CA 1.728 57.916 56.100 0.146 0.000 0.960 153 R CB -0.604 29.771 30.300 0.124 0.000 0.856 153 R HN 0.465 nan 8.270 nan 0.000 0.436 154 F N 2.172 122.140 119.950 0.031 0.000 2.069 154 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 154 F C -0.808 174.968 175.800 -0.041 0.000 1.113 154 F CA 0.937 58.932 58.000 -0.009 0.000 1.214 154 F CB -1.363 37.621 39.000 -0.027 0.000 0.978 154 F HN -0.069 nan 8.300 nan 0.000 0.474 155 P HA -0.126 nan 4.420 nan 0.000 0.217 155 P C 1.669 179.064 177.300 0.157 0.000 1.150 155 P CA 1.443 64.594 63.100 0.085 0.000 0.832 155 P CB -0.101 31.636 31.700 0.062 0.000 0.787 156 R N -0.019 120.575 120.500 0.156 0.000 2.083 156 R HA -0.074 4.266 4.340 -0.000 0.000 0.237 156 R C 2.216 178.575 176.300 0.098 0.000 1.137 156 R CA 1.914 58.088 56.100 0.123 0.000 0.951 156 R CB -1.876 28.488 30.300 0.108 0.000 0.851 156 R HN 0.173 nan 8.270 nan 0.000 0.434 157 A N 0.876 123.754 122.820 0.097 0.000 1.841 157 A HA 0.022 4.342 4.320 -0.000 0.000 0.214 157 A C 2.249 179.877 177.584 0.073 0.000 1.195 157 A CA 1.870 53.941 52.037 0.056 0.000 0.611 157 A CB -0.671 18.330 19.000 0.002 0.000 0.835 157 A HN 0.354 nan 8.150 nan 0.000 0.443 158 A N -1.644 121.259 122.820 0.138 0.000 2.169 158 A HA 0.466 4.786 4.320 -0.000 0.000 0.212 158 A C 1.368 179.004 177.584 0.087 0.000 1.153 158 A CA 1.215 53.327 52.037 0.126 0.000 0.756 158 A CB -1.020 18.131 19.000 0.251 0.000 0.813 158 A HN 2.221 nan 8.150 nan 0.000 0.471 159 G N -2.527 106.333 108.800 0.099 0.000 2.721 159 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.686 159 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.686 159 G C 0.380 175.344 174.900 0.106 0.000 1.236 159 G CA -0.108 45.059 45.100 0.111 0.000 0.786 159 G HN 0.624 nan 8.290 nan 0.000 0.616 160 W N 1.153 122.443 121.300 -0.017 0.000 2.298 160 W HA -0.217 4.443 4.660 -0.000 0.000 0.328 160 W C 2.423 178.894 176.519 -0.080 0.000 1.259 160 W CA 3.267 60.584 57.345 -0.047 0.000 1.251 160 W CB -0.778 28.660 29.460 -0.037 0.000 1.161 160 W HN 0.855 nan 8.180 nan 0.000 0.466 161 T N 0.694 115.322 114.554 0.123 0.000 2.652 161 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 161 T C 1.319 175.930 174.700 -0.149 0.000 1.039 161 T CA 2.374 64.472 62.100 -0.005 0.000 1.153 161 T CB -0.550 68.362 68.868 0.073 0.000 0.863 161 T HN -0.002 nan 8.240 nan 0.000 0.428 162 D N 1.231 121.574 120.400 -0.095 0.000 2.221 162 D HA 0.105 4.745 4.640 -0.000 0.000 0.204 162 D C 1.124 177.310 176.300 -0.189 0.000 0.982 162 D CA 0.879 54.823 54.000 -0.093 0.000 0.857 162 D CB -0.474 40.331 40.800 0.008 0.000 0.934 162 D HN 0.589 nan 8.370 nan 0.000 0.475 166 Y N 0.128 120.287 120.300 -0.236 0.000 2.500 166 Y HA 0.433 4.983 4.550 -0.000 0.000 0.284 166 Y C 1.794 177.635 175.900 -0.099 0.000 1.118 166 Y CA 0.705 58.748 58.100 -0.096 0.000 1.241 166 Y CB 0.232 38.667 38.460 -0.041 0.000 1.171 166 Y HN -0.075 nan 8.280 nan 0.000 0.540 167 I N -0.045 120.403 120.570 -0.204 0.000 2.202 167 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 167 I C 1.665 177.692 176.117 -0.150 0.000 1.091 167 I CA 1.545 62.674 61.300 -0.284 0.000 1.368 167 I CB -0.337 37.337 38.000 -0.543 0.000 1.058 167 I HN 0.154 nan 8.210 nan 0.000 0.410 168 L N 0.047 121.165 121.223 -0.175 0.000 2.552 168 L HA -0.054 4.286 4.340 -0.000 0.000 0.227 168 L C 2.137 178.967 176.870 -0.066 0.000 1.146 168 L CA 1.110 55.881 54.840 -0.115 0.000 0.858 168 L CB -0.737 41.246 42.059 -0.127 0.000 0.969 168 L HN 0.454 nan 8.230 nan 0.000 0.451 169 T N -5.863 108.663 114.554 -0.047 0.000 2.987 169 T HA 0.261 4.611 4.350 -0.000 0.000 0.248 169 T C 1.515 176.237 174.700 0.036 0.000 0.997 169 T CA 0.585 62.674 62.100 -0.020 0.000 1.013 169 T CB 0.882 69.719 68.868 -0.053 0.000 1.077 169 T HN 0.255 nan 8.240 nan 0.000 0.483 170 G N 1.749 110.610 108.800 0.102 0.000 2.176 170 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.253 170 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.253 170 G C -0.284 174.729 174.900 0.188 0.000 0.979 170 G CA 0.050 45.235 45.100 0.142 0.000 0.641 170 G HN 0.585 nan 8.290 nan 0.000 0.530 171 D N 0.781 121.327 120.400 0.244 0.000 2.419 171 D HA 0.305 4.945 4.640 -0.000 0.000 0.236 171 D C 0.711 177.314 176.300 0.505 0.000 1.165 171 D CA 0.356 54.544 54.000 0.314 0.000 0.882 171 D CB 0.720 41.682 40.800 0.270 0.000 1.201 171 D HN 0.551 nan 8.370 nan 0.000 0.443 172 E N 0.703 121.127 120.200 0.375 0.000 2.301 172 E HA 0.356 4.705 4.350 -0.000 0.000 0.275 172 E C -0.900 175.981 176.600 0.468 0.000 1.030 172 E CA -0.537 56.064 56.400 0.336 0.000 0.852 172 E CB 0.532 30.365 29.700 0.221 0.000 1.060 172 E HN 0.276 nan 8.360 nan 0.000 0.401 173 F N 1.153 121.226 119.950 0.205 0.000 2.629 173 F HA 0.513 5.040 4.527 -0.000 0.000 0.316 173 F C -0.674 175.268 175.800 0.237 0.000 1.081 173 F CA -1.370 56.700 58.000 0.117 0.000 0.954 173 F CB 0.636 39.493 39.000 -0.237 0.000 1.337 173 F HN 0.304 nan 8.300 nan 0.000 0.474 174 D N 0.600 121.202 120.400 0.336 0.000 2.569 174 D HA 0.538 5.178 4.640 -0.000 0.000 0.266 174 D C 1.002 177.523 176.300 0.368 0.000 1.164 174 D CA -0.393 53.767 54.000 0.266 0.000 1.071 174 D CB 0.831 41.725 40.800 0.156 0.000 1.183 174 D HN 0.778 nan 8.370 nan 0.000 0.613 175 A N -0.152 122.856 122.820 0.313 0.000 1.948 175 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 175 A C 1.636 179.315 177.584 0.159 0.000 1.177 175 A CA 1.854 54.069 52.037 0.298 0.000 0.636 175 A CB -0.768 18.341 19.000 0.181 0.000 0.815 175 A HN 0.609 nan 8.150 nan 0.000 0.449 176 D N -1.150 119.329 120.400 0.132 0.000 2.183 176 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 176 D C 1.936 178.286 176.300 0.083 0.000 0.969 176 D CA 1.483 55.536 54.000 0.089 0.000 0.842 176 D CB -0.086 40.761 40.800 0.078 0.000 0.957 176 D HN 0.611 nan 8.370 nan 0.000 0.484 177 E N 1.204 121.480 120.200 0.126 0.000 2.107 177 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 177 E C 1.910 178.518 176.600 0.014 0.000 0.982 177 E CA 1.145 57.602 56.400 0.096 0.000 0.809 177 E CB -0.171 29.627 29.700 0.164 0.000 0.756 177 E HN 0.110 nan 8.360 nan 0.000 0.459 178 A N 0.578 123.435 122.820 0.062 0.000 1.902 178 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 178 A C 2.189 179.701 177.584 -0.120 0.000 1.181 178 A CA 1.527 53.495 52.037 -0.114 0.000 0.623 178 A CB -0.811 17.980 19.000 -0.349 0.000 0.818 178 A HN 0.395 nan 8.150 nan 0.000 0.443 179 L N -0.247 120.945 121.223 -0.052 0.000 2.046 179 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 179 L C 1.599 178.450 176.870 -0.031 0.000 1.077 179 L CA 1.469 56.284 54.840 -0.041 0.000 0.747 179 L CB -0.496 41.558 42.059 -0.008 0.000 0.896 179 L HN 0.467 nan 8.230 nan 0.000 0.432 183 L N 0.089 121.214 121.223 -0.165 0.000 2.477 183 L HA 0.287 4.627 4.340 -0.000 0.000 0.220 183 L C 0.596 177.344 176.870 -0.203 0.000 1.106 183 L CA 0.809 55.511 54.840 -0.230 0.000 0.851 183 L CB 0.177 42.007 42.059 -0.381 0.000 0.994 183 L HN 0.052 nan 8.230 nan 0.000 0.462 184 L N -1.460 119.663 121.223 -0.167 0.000 2.319 184 L HA 0.350 4.690 4.340 -0.000 0.000 0.267 184 L C 0.973 177.768 176.870 -0.125 0.000 1.011 184 L CA -0.347 54.407 54.840 -0.143 0.000 0.818 184 L CB 2.066 44.061 42.059 -0.106 0.000 1.316 184 L HN -0.181 nan 8.230 nan 0.000 0.432 185 T N -1.160 113.302 114.554 -0.152 0.000 3.010 185 T HA 0.062 4.412 4.350 -0.000 0.000 0.252 185 T C 0.234 174.876 174.700 -0.096 0.000 1.047 185 T CA 0.573 62.572 62.100 -0.167 0.000 1.140 185 T CB 0.258 68.918 68.868 -0.345 0.000 0.885 185 T HN 0.525 nan 8.240 nan 0.000 0.464 186 E N 0.137 120.291 120.200 -0.076 0.000 2.375 186 E HA 0.493 4.842 4.350 -0.000 0.000 0.280 186 E C -2.024 174.580 176.600 0.007 0.000 0.972 186 E CA -0.478 55.922 56.400 0.001 0.000 0.782 186 E CB 2.325 32.075 29.700 0.085 0.000 1.229 186 E HN -0.120 nan 8.360 nan 0.000 0.439 187 V N 3.693 123.620 119.914 0.022 0.000 2.459 187 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 187 V C -0.061 176.048 176.094 0.025 0.000 1.029 187 V CA -0.493 61.822 62.300 0.025 0.000 0.874 187 V CB 1.297 33.139 31.823 0.031 0.000 0.985 187 V HN 0.511 nan 8.190 nan 0.000 0.438 188 V N 1.355 121.280 119.914 0.017 0.000 3.141 188 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 188 V C -0.347 175.747 176.094 -0.001 0.000 1.157 188 V CA -1.056 61.251 62.300 0.011 0.000 1.041 188 V CB 2.077 33.908 31.823 0.013 0.000 1.071 188 V HN 0.642 nan 8.190 nan 0.000 0.441 189 E N 2.099 122.296 120.200 -0.005 0.000 2.442 189 E HA 0.271 4.621 4.350 -0.000 0.000 0.262 189 E C -2.499 174.088 176.600 -0.022 0.000 1.004 189 E CA -1.806 54.586 56.400 -0.012 0.000 0.928 189 E CB 0.237 29.930 29.700 -0.012 0.000 0.937 189 E HN 0.617 nan 8.360 nan 0.000 0.446 190 P HA 0.044 nan 4.420 nan 0.000 0.265 190 P C 0.731 178.007 177.300 -0.040 0.000 1.193 190 P CA 0.822 63.898 63.100 -0.041 0.000 0.765 190 P CB 0.512 32.184 31.700 -0.046 0.000 0.823 191 G N 2.336 111.108 108.800 -0.046 0.000 2.217 191 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 191 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 191 G C 0.813 175.687 174.900 -0.043 0.000 0.990 191 G CA -0.193 44.881 45.100 -0.043 0.000 0.627 191 G HN 0.503 nan 8.290 nan 0.000 0.522 192 E N 0.468 120.646 120.200 -0.038 0.000 2.498 192 E HA 0.096 4.446 4.350 -0.000 0.000 0.203 192 E C 2.213 178.794 176.600 -0.031 0.000 1.013 192 E CA 0.685 57.064 56.400 -0.035 0.000 0.927 192 E CB 0.172 29.857 29.700 -0.025 0.000 1.012 192 E HN 0.771 nan 8.360 nan 0.000 0.482 193 E N 0.698 120.877 120.200 -0.035 0.000 2.106 193 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 193 E C 1.899 178.478 176.600 -0.034 0.000 0.984 193 E CA 0.622 57.005 56.400 -0.027 0.000 0.806 193 E CB -0.348 29.329 29.700 -0.037 0.000 0.750 193 E HN 0.199 nan 8.360 nan 0.000 0.458 194 L N 1.252 122.435 121.223 -0.068 0.000 2.131 194 L HA 0.188 4.527 4.340 -0.000 0.000 0.206 194 L C 2.482 179.288 176.870 -0.106 0.000 1.087 194 L CA 1.813 56.582 54.840 -0.119 0.000 0.767 194 L CB -0.778 41.139 42.059 -0.237 0.000 0.917 194 L HN 0.141 nan 8.230 nan 0.000 0.441 195 A N -0.371 122.396 122.820 -0.088 0.000 1.940 195 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 195 A C 2.428 179.985 177.584 -0.044 0.000 1.176 195 A CA 1.825 53.818 52.037 -0.074 0.000 0.631 195 A CB -0.533 18.428 19.000 -0.065 0.000 0.814 195 A HN 0.439 nan 8.150 nan 0.000 0.446 196 R N -0.083 120.409 120.500 -0.014 0.000 2.062 196 R HA 0.108 4.447 4.340 -0.000 0.000 0.229 196 R C 2.255 178.636 176.300 0.135 0.000 1.128 196 R CA 1.718 57.839 56.100 0.035 0.000 0.960 196 R CB -1.049 29.293 30.300 0.070 0.000 0.855 196 R HN 0.367 nan 8.270 nan 0.000 0.432 197 A N 0.803 123.689 122.820 0.111 0.000 1.917 197 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 197 A C 2.285 179.929 177.584 0.100 0.000 1.182 197 A CA 1.759 53.870 52.037 0.123 0.000 0.633 197 A CB -0.826 18.190 19.000 0.027 0.000 0.819 197 A HN 0.360 nan 8.150 nan 0.000 0.448 198 L N -0.599 120.633 121.223 0.016 0.000 2.012 198 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 198 L C 2.716 179.589 176.870 0.004 0.000 1.073 198 L CA 1.963 56.798 54.840 -0.009 0.000 0.748 198 L CB -0.739 41.283 42.059 -0.061 0.000 0.891 198 L HN 0.533 nan 8.230 nan 0.000 0.431 199 E N -0.745 119.439 120.200 -0.028 0.000 2.097 199 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 199 E C 2.119 178.668 176.600 -0.085 0.000 1.000 199 E CA 1.626 57.974 56.400 -0.087 0.000 0.804 199 E CB -0.336 29.262 29.700 -0.170 0.000 0.740 199 E HN 0.476 nan 8.360 nan 0.000 0.454 200 Y N 0.786 121.074 120.300 -0.020 0.000 2.224 200 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 200 Y C 2.501 178.398 175.900 -0.004 0.000 1.146 200 Y CA 1.220 59.312 58.100 -0.014 0.000 1.182 200 Y CB -0.402 38.047 38.460 -0.018 0.000 0.983 200 Y HN 0.067 nan 8.280 nan 0.000 0.524 201 A N -0.244 122.671 122.820 0.157 0.000 1.897 201 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 201 A C 2.017 179.650 177.584 0.082 0.000 1.181 201 A CA 1.542 53.641 52.037 0.103 0.000 0.620 201 A CB -0.580 18.463 19.000 0.072 0.000 0.821 201 A HN 0.444 nan 8.150 nan 0.000 0.443 202 E N -0.708 119.526 120.200 0.055 0.000 2.118 202 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 202 E C 2.243 178.869 176.600 0.043 0.000 0.992 202 E CA 1.427 57.854 56.400 0.045 0.000 0.804 202 E CB -0.093 29.616 29.700 0.015 0.000 0.741 202 E HN 0.482 nan 8.360 nan 0.000 0.458 203 R N 0.395 120.912 120.500 0.030 0.000 2.081 203 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 203 R C 1.995 178.323 176.300 0.046 0.000 1.131 203 R CA 1.114 57.230 56.100 0.025 0.000 0.960 203 R CB -0.180 30.122 30.300 0.004 0.000 0.856 203 R HN 0.190 nan 8.270 nan 0.000 0.436 204 I N -0.222 120.389 120.570 0.068 0.000 2.353 204 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 204 I C 2.040 178.189 176.117 0.054 0.000 1.119 204 I CA 1.090 62.428 61.300 0.062 0.000 1.417 204 I CB -0.249 37.796 38.000 0.076 0.000 1.078 204 I HN 0.230 nan 8.210 nan 0.000 0.421 205 A N 0.477 123.338 122.820 0.069 0.000 2.172 205 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 205 A C 2.299 179.907 177.584 0.040 0.000 1.154 205 A CA 0.973 53.050 52.037 0.068 0.000 0.701 205 A CB -0.464 18.617 19.000 0.135 0.000 0.789 205 A HN 0.312 nan 8.150 nan 0.000 0.465 206 R N -0.298 120.226 120.500 0.040 0.000 2.153 206 R HA 0.148 4.488 4.340 -0.000 0.000 0.218 206 R C 1.183 177.488 176.300 0.007 0.000 1.072 206 R CA 0.537 56.653 56.100 0.027 0.000 0.990 206 R CB -0.353 29.962 30.300 0.025 0.000 0.889 206 R HN 0.490 nan 8.270 nan 0.000 0.452 207 A N 1.336 124.159 122.820 0.006 0.000 2.448 207 A HA 0.392 4.712 4.320 -0.000 0.000 0.239 207 A C 0.028 177.601 177.584 -0.018 0.000 1.080 207 A CA 0.014 52.050 52.037 -0.002 0.000 0.779 207 A CB 0.189 19.191 19.000 0.003 0.000 1.026 207 A HN 0.342 nan 8.150 nan 0.000 0.499 208 A N 2.338 125.147 122.820 -0.018 0.000 2.491 208 A HA 0.484 4.803 4.320 -0.000 0.000 0.261 208 A C -1.424 176.143 177.584 -0.029 0.000 1.101 208 A CA -0.942 51.079 52.037 -0.026 0.000 0.772 208 A CB -0.330 18.658 19.000 -0.019 0.000 1.043 208 A HN 0.581 nan 8.150 nan 0.000 0.501 209 P HA -0.147 nan 4.420 nan 0.000 0.216 209 P C 1.490 178.773 177.300 -0.029 0.000 1.153 209 P CA 0.862 63.938 63.100 -0.041 0.000 0.848 209 P CB 0.038 31.700 31.700 -0.063 0.000 0.787 210 L N -1.066 120.141 121.223 -0.027 0.000 2.079 210 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 210 L C 2.422 179.282 176.870 -0.016 0.000 1.081 210 L CA 1.705 56.532 54.840 -0.020 0.000 0.752 210 L CB -1.055 40.994 42.059 -0.018 0.000 0.896 210 L HN -0.020 nan 8.230 nan 0.000 0.433 211 A N -0.671 122.139 122.820 -0.016 0.000 1.929 211 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 211 A C 2.317 179.892 177.584 -0.016 0.000 1.176 211 A CA 1.201 53.229 52.037 -0.014 0.000 0.628 211 A CB -0.620 18.372 19.000 -0.013 0.000 0.816 211 A HN 0.166 nan 8.150 nan 0.000 0.444 212 V N 0.295 120.200 119.914 -0.015 0.000 2.255 212 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 212 V C 2.669 178.754 176.094 -0.016 0.000 1.051 212 V CA 2.316 64.608 62.300 -0.015 0.000 1.018 212 V CB -0.796 31.025 31.823 -0.003 0.000 0.641 212 V HN 0.530 nan 8.190 nan 0.000 0.445 213 R N -0.064 120.431 120.500 -0.009 0.000 2.096 213 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 213 R C 2.359 178.660 176.300 0.002 0.000 1.139 213 R CA 1.682 57.782 56.100 0.001 0.000 0.952 213 R CB -0.636 29.662 30.300 -0.004 0.000 0.854 213 R HN 0.556 nan 8.270 nan 0.000 0.436 214 A N 0.949 123.765 122.820 -0.006 0.000 1.968 214 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 214 A C 2.338 179.910 177.584 -0.020 0.000 1.169 214 A CA 1.330 53.364 52.037 -0.005 0.000 0.638 214 A CB -0.412 18.585 19.000 -0.006 0.000 0.812 214 A HN 0.393 nan 8.150 nan 0.000 0.446 215 A N 0.055 122.854 122.820 -0.035 0.000 1.883 215 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 215 A C 2.165 179.680 177.584 -0.114 0.000 1.186 215 A CA 1.579 53.580 52.037 -0.061 0.000 0.624 215 A CB -0.662 18.304 19.000 -0.058 0.000 0.822 215 A HN 0.464 nan 8.150 nan 0.000 0.444 216 L N -1.254 119.886 121.223 -0.139 0.000 2.046 216 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 216 L C 2.905 179.617 176.870 -0.263 0.000 1.077 216 L CA 1.807 56.454 54.840 -0.322 0.000 0.747 216 L CB -0.415 41.519 42.059 -0.209 0.000 0.896 216 L HN 0.476 nan 8.230 nan 0.000 0.432 217 Q N -0.259 119.542 119.800 0.001 0.000 2.084 217 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 217 Q C 2.283 178.324 176.000 0.068 0.000 0.978 217 Q CA 2.114 57.991 55.803 0.124 0.000 0.844 217 Q CB -0.104 28.691 28.738 0.095 0.000 0.898 217 Q HN 0.343 nan 8.270 nan 0.000 0.426 218 S N -0.060 115.641 115.700 0.001 0.000 2.368 218 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 218 S C 1.900 176.492 174.600 -0.014 0.000 1.030 218 S CA 0.984 59.184 58.200 -0.001 0.000 0.999 218 S CB -0.554 62.636 63.200 -0.017 0.000 0.844 218 S HN 0.593 nan 8.310 nan 0.000 0.459 219 A N 1.047 123.810 122.820 -0.095 0.000 1.898 219 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 219 A C 1.652 179.213 177.584 -0.039 0.000 1.181 219 A CA 1.137 53.099 52.037 -0.124 0.000 0.620 219 A CB -0.850 17.997 19.000 -0.255 0.000 0.819 219 A HN 0.444 nan 8.150 nan 0.000 0.442 220 F N 0.795 120.752 119.950 0.012 0.000 2.529 220 F HA -0.058 4.469 4.527 -0.000 0.000 0.297 220 F C 0.856 176.666 175.800 0.017 0.000 1.114 220 F CA 0.141 58.150 58.000 0.015 0.000 1.467 220 F CB -0.477 38.530 39.000 0.012 0.000 1.096 220 F HN 0.192 nan 8.300 nan 0.000 0.586 221 Q N 0.649 120.550 119.800 0.169 0.000 2.244 221 Q HA 0.232 4.572 4.340 -0.000 0.000 0.276 221 Q C 1.466 177.520 176.000 0.091 0.000 1.122 221 Q CA 0.613 56.480 55.803 0.107 0.000 0.920 221 Q CB -0.143 28.636 28.738 0.068 0.000 1.186 221 Q HN 0.512 nan 8.270 nan 0.000 0.393 222 G N 3.171 112.022 108.800 0.084 0.000 2.203 222 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.263 222 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.263 222 G C 1.071 176.021 174.900 0.084 0.000 1.012 222 G CA 0.797 45.940 45.100 0.071 0.000 0.749 222 G HN 0.636 nan 8.290 nan 0.000 0.512 223 R N 0.149 120.718 120.500 0.114 0.000 2.103 223 R HA -0.127 4.213 4.340 -0.000 0.000 0.242 223 R C 1.142 177.508 176.300 0.110 0.000 1.142 223 R CA 1.983 58.159 56.100 0.126 0.000 0.960 223 R CB -0.167 30.255 30.300 0.203 0.000 0.858 223 R HN 0.430 nan 8.270 nan 0.000 0.439 224 D N 0.392 120.853 120.400 0.101 0.000 2.368 224 D HA -0.039 4.601 4.640 -0.000 0.000 0.218 224 D C -0.179 176.171 176.300 0.083 0.000 1.112 224 D CA -0.036 54.021 54.000 0.095 0.000 0.834 224 D CB 0.077 40.930 40.800 0.088 0.000 0.953 224 D HN 0.475 nan 8.370 nan 0.000 0.505 225 E N 1.322 121.566 120.200 0.074 0.000 2.417 225 E HA 0.225 4.575 4.350 -0.000 0.000 0.261 225 E C 0.495 177.135 176.600 0.067 0.000 1.000 225 E CA -0.279 56.159 56.400 0.062 0.000 0.919 225 E CB 0.606 30.337 29.700 0.052 0.000 0.955 225 E HN 0.011 nan 8.360 nan 0.000 0.455 226 G N 3.272 112.110 108.800 0.064 0.000 2.572 226 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.261 226 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.261 226 G C 0.466 175.394 174.900 0.046 0.000 1.197 226 G CA -0.071 45.072 45.100 0.073 0.000 0.870 226 G HN 0.839 nan 8.290 nan 0.000 0.548 227 D N 0.132 120.555 120.400 0.038 0.000 2.378 227 D HA -0.119 4.521 4.640 -0.000 0.000 0.222 227 D C 1.159 177.435 176.300 -0.042 0.000 0.980 227 D CA 0.929 54.917 54.000 -0.019 0.000 0.907 227 D CB 0.030 40.780 40.800 -0.084 0.000 0.899 227 D HN 0.490 nan 8.370 nan 0.000 0.527 228 D N 0.518 120.906 120.400 -0.021 0.000 2.348 228 D HA 0.094 4.734 4.640 -0.000 0.000 0.211 228 D C 1.781 178.075 176.300 -0.011 0.000 0.998 228 D CA 0.570 54.555 54.000 -0.025 0.000 0.873 228 D CB -0.047 40.743 40.800 -0.017 0.000 0.925 228 D HN 0.186 nan 8.370 nan 0.000 0.524 229 A N 0.973 123.793 122.820 0.001 0.000 1.874 229 A HA 0.338 4.658 4.320 -0.000 0.000 0.214 229 A C 2.417 180.001 177.584 -0.001 0.000 1.189 229 A CA 1.490 53.529 52.037 0.005 0.000 0.615 229 A CB -0.919 18.090 19.000 0.016 0.000 0.830 229 A HN 0.292 nan 8.150 nan 0.000 0.443 230 A N 0.017 122.835 122.820 -0.003 0.000 1.873 230 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 230 A C 2.143 179.716 177.584 -0.017 0.000 1.193 230 A CA 1.734 53.766 52.037 -0.008 0.000 0.629 230 A CB -0.762 18.233 19.000 -0.009 0.000 0.826 230 A HN 0.457 nan 8.150 nan 0.000 0.447 231 L N 0.458 121.664 121.223 -0.029 0.000 2.201 231 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 231 L C 2.858 179.712 176.870 -0.027 0.000 1.105 231 L CA 1.401 56.219 54.840 -0.036 0.000 0.775 231 L CB -0.268 41.758 42.059 -0.055 0.000 0.913 231 L HN 0.556 nan 8.230 nan 0.000 0.440 232 S N -0.734 114.954 115.700 -0.020 0.000 2.395 232 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 232 S C 2.024 176.618 174.600 -0.011 0.000 1.027 232 S CA 0.488 58.679 58.200 -0.014 0.000 0.965 232 S CB -0.361 62.833 63.200 -0.010 0.000 0.812 232 S HN 0.299 nan 8.310 nan 0.000 0.482 233 R N 0.717 121.212 120.500 -0.008 0.000 2.120 233 R HA 0.010 4.350 4.340 -0.000 0.000 0.234 233 R C 1.947 178.242 176.300 -0.008 0.000 1.123 233 R CA 1.129 57.226 56.100 -0.006 0.000 0.975 233 R CB -0.380 29.918 30.300 -0.003 0.000 0.866 233 R HN 0.342 nan 8.270 nan 0.000 0.446 234 V N 1.743 121.650 119.914 -0.012 0.000 2.379 234 V HA -0.207 3.913 4.120 -0.000 0.000 0.243 234 V C 2.134 178.219 176.094 -0.015 0.000 1.035 234 V CA 1.702 63.994 62.300 -0.014 0.000 1.035 234 V CB -0.538 31.274 31.823 -0.019 0.000 0.673 234 V HN 0.560 nan 8.190 nan 0.000 0.457 235 N N 0.912 119.602 118.700 -0.017 0.000 2.205 235 N HA -0.274 4.466 4.740 -0.000 0.000 0.186 235 N C 1.562 177.064 175.510 -0.012 0.000 1.015 235 N CA 2.132 55.172 53.050 -0.016 0.000 0.862 235 N CB -0.251 38.225 38.487 -0.018 0.000 0.986 235 N HN 0.631 nan 8.380 nan 0.000 0.429 236 E N 0.184 120.378 120.200 -0.010 0.000 2.072 236 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 236 E C 1.787 178.383 176.600 -0.007 0.000 0.985 236 E CA 1.140 57.535 56.400 -0.008 0.000 0.801 236 E CB -0.198 29.498 29.700 -0.006 0.000 0.750 236 E HN 0.377 nan 8.360 nan 0.000 0.452 237 S N -0.103 115.592 115.700 -0.007 0.000 2.493 237 S HA -0.072 4.398 4.470 -0.000 0.000 0.243 237 S C 0.752 175.348 174.600 -0.007 0.000 0.991 237 S CA 0.502 58.698 58.200 -0.007 0.000 0.957 237 S CB -0.034 63.162 63.200 -0.007 0.000 0.756 237 S HN 0.041 nan 8.310 nan 0.000 0.521 238 L N 0.000 121.218 121.223 -0.009 0.000 2.949 238 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 238 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 238 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502