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 1s18_1_A DATA FIRST_RESID 15 DATA SEQUENCE NWYNDTYPLS PPQRTPAGIR YRIAVIADLD TESRAQEENT WFSYLKKGYL DATA SEQUENCE TLSDSGDKVA VEWDKDHGVL ESHLAEKGRG MELSDLIVFN GKLYSVDDRT DATA SEQUENCE GVVYQIEGSK AVPWVILSDG DGTVEKGFKA EWLAVKDERL YVGGLGKEWT DATA SEQUENCE TTTGDVVNEN PEWVKVVGYK GSVDHENWVS NYNALRAAAG IQPPGYLIHE DATA SEQUENCE SACWSDTLQR WFFLPRRASQ ERYSEKDDER KGANLLLSAS PDFGDIAVSH DATA SEQUENCE VGAVVPTHGF SSFKFIPNTD DQIIVALKSE EDSGRVASYI MAFTLDGRFL DATA SEQUENCE LPETKIGSVK YEGIEFI 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.829 175.510 0.533 0.000 1.280 15 N CA 0.000 53.251 53.050 0.335 0.000 0.885 15 N CB 0.000 38.638 38.487 0.252 0.000 1.341 16 W N 1.896 123.315 121.300 0.199 0.000 3.326 16 W HA 0.351 5.011 4.660 -0.001 0.000 0.333 16 W C -1.425 174.939 176.519 -0.257 0.000 1.108 16 W CA -0.591 56.758 57.345 0.007 0.000 1.245 16 W CB 0.594 30.052 29.460 -0.002 0.000 1.331 16 W HN 0.346 nan 8.180 nan 0.000 0.464 17 Y N 5.963 125.609 120.300 -1.090 0.000 2.610 17 Y HA -0.002 4.548 4.550 -0.001 0.000 0.332 17 Y C 0.178 175.573 175.900 -0.841 0.000 1.201 17 Y CA 1.358 58.735 58.100 -1.205 0.000 1.465 17 Y CB 0.493 38.269 38.460 -1.141 0.000 1.283 17 Y HN 0.372 nan 8.280 nan 0.000 0.563 18 N N 5.013 122.969 118.700 -1.241 0.000 2.485 18 N HA 0.089 4.829 4.740 -0.001 0.000 0.243 18 N C -0.264 174.776 175.510 -0.784 0.000 0.987 18 N CA -0.314 52.292 53.050 -0.740 0.000 0.940 18 N CB 0.568 38.771 38.487 -0.472 0.000 1.122 18 N HN 0.675 nan 8.380 nan 0.000 0.509 19 D N 1.320 121.527 120.400 -0.320 0.000 2.378 19 D HA -0.041 4.599 4.640 -0.001 0.000 0.227 19 D C -0.135 176.173 176.300 0.015 0.000 1.012 19 D CA 0.690 54.666 54.000 -0.041 0.000 0.905 19 D CB 0.049 40.868 40.800 0.032 0.000 0.895 19 D HN 0.464 nan 8.370 nan 0.000 0.532 20 T N 1.095 115.627 114.554 -0.036 0.000 2.831 20 T HA 0.028 4.377 4.350 -0.001 0.000 0.291 20 T C -0.359 174.427 174.700 0.142 0.000 0.981 20 T CA 0.514 62.633 62.100 0.033 0.000 1.174 20 T CB 0.119 68.981 68.868 -0.011 0.000 0.929 20 T HN 0.053 nan 8.240 nan 0.000 0.532 21 Y N 4.289 124.598 120.300 0.014 0.000 2.424 21 Y HA 0.394 4.944 4.550 -0.001 0.000 0.323 21 Y C -2.577 173.346 175.900 0.039 0.000 1.174 21 Y CA -2.221 55.903 58.100 0.039 0.000 1.060 21 Y CB 1.045 39.537 38.460 0.053 0.000 1.314 21 Y HN 0.484 nan 8.280 nan 0.000 0.439 22 P HA 0.264 nan 4.420 nan 0.000 0.282 22 P C 0.884 178.072 177.300 -0.186 0.000 1.286 22 P CA -0.321 62.355 63.100 -0.707 0.000 0.777 22 P CB 0.997 32.435 31.700 -0.436 0.000 1.184 23 L N -1.380 119.790 121.223 -0.088 0.000 2.141 23 L HA -0.045 4.295 4.340 -0.001 0.000 0.209 23 L C 0.906 177.765 176.870 -0.019 0.000 1.094 23 L CA 1.276 56.102 54.840 -0.023 0.000 0.763 23 L CB -0.435 41.620 42.059 -0.007 0.000 0.908 23 L HN 0.251 nan 8.230 nan 0.000 0.437 24 S N -1.098 114.594 115.700 -0.013 0.000 2.509 24 S HA 0.422 4.891 4.470 -0.001 0.000 0.297 24 S C -2.295 172.309 174.600 0.007 0.000 1.118 24 S CA -1.124 57.080 58.200 0.007 0.000 1.074 24 S CB 1.692 64.908 63.200 0.027 0.000 1.038 24 S HN -0.128 nan 8.310 nan 0.000 0.498 25 P HA 0.239 nan 4.420 nan 0.000 0.267 25 P C -2.512 174.772 177.300 -0.028 0.000 1.205 25 P CA -0.904 62.189 63.100 -0.011 0.000 0.765 25 P CB -0.468 31.224 31.700 -0.014 0.000 0.828 26 P HA 0.072 nan 4.420 nan 0.000 0.269 26 P C -0.622 176.562 177.300 -0.194 0.000 1.209 26 P CA 0.208 63.170 63.100 -0.231 0.000 0.776 26 P CB 0.408 31.916 31.700 -0.319 0.000 0.876 27 Q N 2.015 121.676 119.800 -0.233 0.000 2.333 27 Q HA 0.326 4.665 4.340 -0.001 0.000 0.265 27 Q C -0.239 175.653 176.000 -0.181 0.000 0.989 27 Q CA -0.931 54.776 55.803 -0.159 0.000 0.842 27 Q CB 1.912 30.575 28.738 -0.126 0.000 1.262 27 Q HN 0.250 nan 8.270 nan 0.000 0.451 28 R N 1.714 122.134 120.500 -0.134 0.000 2.522 28 R HA 0.153 4.493 4.340 -0.001 0.000 0.284 28 R C -0.210 176.029 176.300 -0.102 0.000 1.032 28 R CA 0.493 56.526 56.100 -0.113 0.000 1.049 28 R CB 0.108 30.359 30.300 -0.081 0.000 0.956 28 R HN 0.755 nan 8.270 nan 0.000 0.422 29 T N 1.325 115.820 114.554 -0.097 0.000 2.940 29 T HA 0.504 4.853 4.350 -0.001 0.000 0.288 29 T C -1.908 172.756 174.700 -0.061 0.000 1.045 29 T CA -1.928 60.123 62.100 -0.082 0.000 1.018 29 T CB 1.887 70.700 68.868 -0.091 0.000 1.151 29 T HN 0.363 nan 8.240 nan 0.000 0.529 30 P HA 0.096 nan 4.420 nan 0.000 0.220 30 P C 1.320 178.600 177.300 -0.033 0.000 1.148 30 P CA 0.918 63.995 63.100 -0.038 0.000 0.803 30 P CB -0.196 31.484 31.700 -0.034 0.000 0.782 31 A N -1.535 121.263 122.820 -0.037 0.000 2.119 31 A HA 0.453 4.772 4.320 -0.001 0.000 0.216 31 A C 1.308 178.878 177.584 -0.023 0.000 1.152 31 A CA 1.390 53.411 52.037 -0.027 0.000 0.708 31 A CB -0.632 18.352 19.000 -0.028 0.000 0.805 31 A HN 0.340 nan 8.150 nan 0.000 0.460 32 G N -1.525 107.254 108.800 -0.035 0.000 2.366 32 G HA2 0.225 4.184 3.960 -0.001 0.000 0.190 32 G HA3 0.225 4.184 3.960 -0.001 0.000 0.190 32 G C -1.131 173.729 174.900 -0.066 0.000 1.299 32 G CA -0.355 44.725 45.100 -0.033 0.000 1.056 32 G HN 0.342 nan 8.290 nan 0.000 0.468 33 I N 0.904 121.428 120.570 -0.076 0.000 2.509 33 I HA 0.616 4.786 4.170 -0.001 0.000 0.293 33 I C 0.161 176.133 176.117 -0.242 0.000 1.020 33 I CA -0.741 60.440 61.300 -0.197 0.000 1.088 33 I CB 2.181 40.045 38.000 -0.227 0.000 1.267 33 I HN 0.541 nan 8.210 nan 0.000 0.430 34 R N 5.099 125.401 120.500 -0.329 0.000 2.494 34 R HA 0.558 4.898 4.340 -0.001 0.000 0.305 34 R C -1.953 174.168 176.300 -0.297 0.000 0.959 34 R CA -0.488 55.497 56.100 -0.191 0.000 0.864 34 R CB 1.338 31.560 30.300 -0.129 0.000 1.159 34 R HN 0.466 nan 8.270 nan 0.000 0.446 35 Y N 2.050 122.452 120.300 0.170 0.000 2.409 35 Y HA 0.375 4.924 4.550 -0.001 0.000 0.343 35 Y C 0.104 176.125 175.900 0.201 0.000 0.973 35 Y CA -1.011 57.208 58.100 0.198 0.000 1.064 35 Y CB 1.506 40.141 38.460 0.290 0.000 1.207 35 Y HN 0.469 nan 8.280 nan 0.000 0.452 36 R N 3.717 124.355 120.500 0.231 0.000 2.489 36 R HA 0.398 4.737 4.340 -0.001 0.000 0.287 36 R C -0.940 175.322 176.300 -0.064 0.000 1.053 36 R CA 0.111 56.137 56.100 -0.123 0.000 1.036 36 R CB -0.363 29.863 30.300 -0.123 0.000 0.966 36 R HN 0.747 nan 8.270 nan 0.000 0.432 37 I N 0.155 120.588 120.570 -0.227 0.000 3.002 37 I HA 0.937 5.107 4.170 -0.001 0.000 0.310 37 I C -0.997 175.035 176.117 -0.142 0.000 1.087 37 I CA -1.244 59.909 61.300 -0.244 0.000 1.017 37 I CB 2.670 40.447 38.000 -0.372 0.000 1.226 37 I HN 0.627 nan 8.210 nan 0.000 0.443 38 A N 2.382 125.152 122.820 -0.083 0.000 2.594 38 A HA 0.813 5.132 4.320 -0.001 0.000 0.295 38 A C -1.043 176.551 177.584 0.017 0.000 1.071 38 A CA -0.411 51.640 52.037 0.023 0.000 0.685 38 A CB 1.747 20.753 19.000 0.010 0.000 1.285 38 A HN 1.480 nan 8.150 nan 0.000 0.405 39 V N -0.670 119.240 119.914 -0.007 0.000 2.823 39 V HA 0.909 5.029 4.120 -0.001 0.000 0.312 39 V C -0.693 175.383 176.094 -0.030 0.000 1.072 39 V CA -0.782 61.466 62.300 -0.087 0.000 0.937 39 V CB 1.491 33.111 31.823 -0.338 0.000 1.013 39 V HN 1.092 nan 8.190 nan 0.000 0.430 40 I N 2.909 123.528 120.570 0.082 0.000 2.530 40 I HA 0.878 5.047 4.170 -0.001 0.000 0.297 40 I C 0.416 176.615 176.117 0.137 0.000 1.011 40 I CA -0.423 60.931 61.300 0.091 0.000 1.107 40 I CB 1.662 39.692 38.000 0.049 0.000 1.285 40 I HN 1.141 nan 8.210 nan 0.000 0.436 41 A N 4.544 127.303 122.820 -0.102 0.000 2.310 41 A HA 0.510 4.829 4.320 -0.001 0.000 0.299 41 A C -0.896 176.488 177.584 -0.333 0.000 1.147 41 A CA -0.387 51.415 52.037 -0.392 0.000 0.818 41 A CB 0.386 18.770 19.000 -1.026 0.000 1.096 41 A HN 0.664 nan 8.150 nan 0.000 0.495 42 D N 2.403 122.631 120.400 -0.288 0.000 2.441 42 D HA 0.378 5.018 4.640 -0.001 0.000 0.231 42 D C 0.330 176.473 176.300 -0.261 0.000 1.073 42 D CA -0.251 53.615 54.000 -0.223 0.000 0.850 42 D CB 0.667 41.396 40.800 -0.118 0.000 1.062 42 D HN 0.370 nan 8.370 nan 0.000 0.524 43 L N 2.559 123.600 121.223 -0.304 0.000 2.591 43 L HA 0.102 4.441 4.340 -0.001 0.000 0.228 43 L C 0.739 177.507 176.870 -0.170 0.000 1.133 43 L CA -0.291 54.382 54.840 -0.279 0.000 0.880 43 L CB -0.395 41.418 42.059 -0.410 0.000 1.033 43 L HN 0.405 nan 8.230 nan 0.000 0.450 44 D N -0.011 120.310 120.400 -0.132 0.000 3.321 44 D HA -0.301 4.339 4.640 -0.001 0.000 0.178 44 D C 1.422 177.699 176.300 -0.038 0.000 1.208 44 D CA 2.316 56.275 54.000 -0.069 0.000 1.074 44 D CB -0.528 40.245 40.800 -0.045 0.000 0.560 44 D HN 0.325 nan 8.370 nan 0.000 0.618 45 T N -1.707 112.845 114.554 -0.004 0.000 3.051 45 T HA -0.060 4.289 4.350 -0.001 0.000 0.269 45 T C 1.303 176.029 174.700 0.043 0.000 1.127 45 T CA 1.607 63.731 62.100 0.040 0.000 1.107 45 T CB -0.166 68.731 68.868 0.048 0.000 0.898 45 T HN 0.376 nan 8.240 nan 0.000 0.517 46 E N 1.637 121.834 120.200 -0.005 0.000 2.512 46 E HA 0.025 4.374 4.350 -0.001 0.000 0.195 46 E C 1.863 178.410 176.600 -0.090 0.000 1.083 46 E CA 0.419 56.815 56.400 -0.007 0.000 0.873 46 E CB -0.049 29.647 29.700 -0.007 0.000 0.897 46 E HN 0.771 nan 8.360 nan 0.000 0.514 47 S N 0.304 115.920 115.700 -0.141 0.000 2.561 47 S HA 0.012 4.482 4.470 -0.001 0.000 0.225 47 S C 0.867 175.447 174.600 -0.034 0.000 0.977 47 S CA -0.229 57.756 58.200 -0.359 0.000 0.926 47 S CB 0.000 63.084 63.200 -0.194 0.000 0.769 47 S HN 0.084 nan 8.310 nan 0.000 0.533 48 R N 1.780 122.339 120.500 0.098 0.000 2.449 48 R HA 0.492 4.832 4.340 -0.001 0.000 0.296 48 R C 0.448 176.795 176.300 0.079 0.000 1.047 48 R CA 0.259 56.309 56.100 -0.083 0.000 1.018 48 R CB 0.392 30.657 30.300 -0.059 0.000 0.962 48 R HN 0.445 nan 8.270 nan 0.000 0.428 49 A N 2.686 125.490 122.820 -0.027 0.000 2.257 49 A HA 0.101 4.421 4.320 -0.001 0.000 0.289 49 A C 0.859 178.388 177.584 -0.092 0.000 1.095 49 A CA -0.404 51.641 52.037 0.014 0.000 0.836 49 A CB 0.708 19.686 19.000 -0.036 0.000 1.111 49 A HN 0.867 nan 8.150 nan 0.000 0.497 50 Q N -0.273 119.472 119.800 -0.093 0.000 2.119 50 Q HA -0.105 4.235 4.340 -0.001 0.000 0.201 50 Q C 0.564 176.511 176.000 -0.088 0.000 0.972 50 Q CA 1.115 56.869 55.803 -0.081 0.000 0.847 50 Q CB -0.054 28.639 28.738 -0.075 0.000 0.903 50 Q HN 0.825 nan 8.270 nan 0.000 0.433 51 E N 2.355 122.501 120.200 -0.089 0.000 2.414 51 E HA -0.060 4.289 4.350 -0.001 0.000 0.263 51 E C -0.577 175.963 176.600 -0.102 0.000 1.000 51 E CA -0.300 56.060 56.400 -0.067 0.000 0.914 51 E CB 0.513 30.200 29.700 -0.022 0.000 0.948 51 E HN 0.129 nan 8.360 nan 0.000 0.444 52 E N 3.615 123.763 120.200 -0.086 0.000 2.442 52 E HA -0.119 4.230 4.350 -0.001 0.000 0.262 52 E C -0.542 175.983 176.600 -0.125 0.000 1.004 52 E CA 0.203 56.539 56.400 -0.107 0.000 0.928 52 E CB -0.074 29.585 29.700 -0.068 0.000 0.937 52 E HN 0.653 nan 8.360 nan 0.000 0.446 53 N N 0.962 119.537 118.700 -0.209 0.000 2.705 53 N HA -0.161 4.578 4.740 -0.001 0.000 0.255 53 N C -1.414 174.021 175.510 -0.125 0.000 1.008 53 N CA 1.088 54.028 53.050 -0.185 0.000 0.742 53 N CB -0.809 37.748 38.487 0.116 0.000 0.906 53 N HN 0.560 nan 8.380 nan 0.000 0.541 54 T N -0.165 114.041 114.554 -0.579 0.000 2.916 54 T HA 0.511 4.861 4.350 -0.001 0.000 0.298 54 T C -0.822 173.578 174.700 -0.500 0.000 1.031 54 T CA -0.581 61.410 62.100 -0.182 0.000 0.993 54 T CB 1.586 70.467 68.868 0.021 0.000 1.045 54 T HN 0.195 nan 8.240 nan 0.000 0.454 55 W N 2.897 124.271 121.300 0.124 0.000 2.950 55 W HA 0.687 5.346 4.660 -0.001 0.000 0.340 55 W C -1.131 175.478 176.519 0.150 0.000 1.139 55 W CA -1.247 56.170 57.345 0.121 0.000 1.188 55 W CB 1.990 31.463 29.460 0.022 0.000 1.426 55 W HN 0.708 nan 8.180 nan 0.000 0.531 56 F N 0.206 120.236 119.950 0.134 0.000 2.626 56 F HA 0.774 5.301 4.527 -0.001 0.000 0.311 56 F C -0.642 175.160 175.800 0.004 0.000 1.088 56 F CA -0.921 57.106 58.000 0.045 0.000 0.949 56 F CB 1.694 40.717 39.000 0.038 0.000 1.322 56 F HN 0.109 nan 8.300 nan 0.000 0.461 57 S N 0.653 116.347 115.700 -0.010 0.000 2.806 57 S HA 0.852 5.321 4.470 -0.001 0.000 0.306 57 S C -1.724 172.912 174.600 0.061 0.000 1.167 57 S CA -0.508 57.570 58.200 -0.204 0.000 0.847 57 S CB 1.503 64.573 63.200 -0.217 0.000 1.216 57 S HN 1.012 nan 8.310 nan 0.000 0.532 58 Y N -0.482 119.797 120.300 -0.035 0.000 2.615 58 Y HA 0.836 5.385 4.550 -0.001 0.000 0.341 58 Y C -1.432 174.469 175.900 0.002 0.000 1.089 58 Y CA -1.407 56.676 58.100 -0.029 0.000 1.049 58 Y CB 0.840 39.178 38.460 -0.205 0.000 1.296 58 Y HN 0.540 nan 8.280 nan 0.000 0.470 59 L N 2.790 124.176 121.223 0.272 0.000 2.305 59 L HA 0.527 4.866 4.340 -0.001 0.000 0.284 59 L C -0.759 176.247 176.870 0.226 0.000 1.013 59 L CA -0.794 54.154 54.840 0.180 0.000 0.819 59 L CB 1.423 43.551 42.059 0.114 0.000 1.227 59 L HN 0.761 nan 8.230 nan 0.000 0.417 60 K N 5.323 125.819 120.400 0.159 0.000 2.293 60 K HA 0.462 4.781 4.320 -0.001 0.000 0.267 60 K C -0.893 175.787 176.600 0.133 0.000 1.010 60 K CA -0.545 55.807 56.287 0.107 0.000 0.875 60 K CB 0.757 33.179 32.500 -0.129 0.000 1.106 60 K HN 0.598 nan 8.250 nan 0.000 0.450 61 K N 1.900 122.410 120.400 0.182 0.000 2.166 61 K HA 0.619 4.938 4.320 -0.001 0.000 0.245 61 K C -0.149 176.582 176.600 0.220 0.000 0.967 61 K CA -0.913 55.458 56.287 0.140 0.000 0.863 61 K CB 1.965 34.477 32.500 0.020 0.000 1.107 61 K HN 0.814 nan 8.250 nan 0.000 0.436 62 G N 0.352 109.116 108.800 -0.059 0.000 2.570 62 G HA2 0.420 4.379 3.960 -0.001 0.000 0.310 62 G HA3 0.420 4.379 3.960 -0.001 0.000 0.310 62 G C -2.095 172.466 174.900 -0.565 0.000 1.266 62 G CA -0.477 44.465 45.100 -0.264 0.000 0.825 62 G HN 0.401 nan 8.290 nan 0.000 0.483 63 Y N -0.968 119.154 120.300 -0.296 0.000 2.492 63 Y HA 0.713 5.262 4.550 -0.001 0.000 0.346 63 Y C -0.312 175.460 175.900 -0.212 0.000 0.997 63 Y CA -0.668 57.328 58.100 -0.172 0.000 1.025 63 Y CB 2.619 41.014 38.460 -0.108 0.000 1.263 63 Y HN 0.540 nan 8.280 nan 0.000 0.454 64 L N 3.213 124.503 121.223 0.111 0.000 2.365 64 L HA 0.832 5.171 4.340 -0.001 0.000 0.273 64 L C -0.773 176.219 176.870 0.203 0.000 1.000 64 L CA -0.397 54.503 54.840 0.101 0.000 0.819 64 L CB 1.734 43.874 42.059 0.135 0.000 1.284 64 L HN 0.799 nan 8.230 nan 0.000 0.418 65 T N 2.375 117.000 114.554 0.118 0.000 2.841 65 T HA 0.572 4.922 4.350 -0.001 0.000 0.283 65 T C -0.827 173.936 174.700 0.105 0.000 1.000 65 T CA -0.687 61.472 62.100 0.098 0.000 0.977 65 T CB 1.730 70.612 68.868 0.022 0.000 0.979 65 T HN 0.484 nan 8.240 nan 0.000 0.446 66 L N 3.486 124.780 121.223 0.119 0.000 2.296 66 L HA 0.638 4.978 4.340 -0.001 0.000 0.286 66 L C 0.418 177.319 176.870 0.051 0.000 1.023 66 L CA -0.196 54.700 54.840 0.095 0.000 0.812 66 L CB 1.536 43.670 42.059 0.126 0.000 1.223 66 L HN 0.990 nan 8.230 nan 0.000 0.421 67 S N 2.174 117.897 115.700 0.039 0.000 2.585 67 S HA 0.143 4.612 4.470 -0.001 0.000 0.273 67 S C 0.711 175.321 174.600 0.018 0.000 1.339 67 S CA -0.374 57.839 58.200 0.022 0.000 1.028 67 S CB 0.635 63.849 63.200 0.024 0.000 0.906 67 S HN 0.727 nan 8.310 nan 0.000 0.528 68 D N 1.704 122.108 120.400 0.007 0.000 2.182 68 D HA -0.133 4.506 4.640 -0.001 0.000 0.201 68 D C 2.192 178.497 176.300 0.008 0.000 0.986 68 D CA 1.870 55.872 54.000 0.004 0.000 0.847 68 D CB -0.524 40.274 40.800 -0.003 0.000 0.942 68 D HN 0.786 nan 8.370 nan 0.000 0.467 69 S N -0.434 115.273 115.700 0.012 0.000 2.442 69 S HA 0.013 4.482 4.470 -0.001 0.000 0.236 69 S C 1.899 176.511 174.600 0.019 0.000 1.007 69 S CA 1.279 59.488 58.200 0.015 0.000 0.965 69 S CB -0.152 63.059 63.200 0.018 0.000 0.773 69 S HN 0.361 nan 8.310 nan 0.000 0.504 70 G N 1.940 110.754 108.800 0.022 0.000 2.159 70 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.256 70 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.256 70 G C 0.130 175.051 174.900 0.034 0.000 0.977 70 G CA 0.529 45.644 45.100 0.025 0.000 0.652 70 G HN 0.827 nan 8.290 nan 0.000 0.531 71 D N -0.796 119.628 120.400 0.039 0.000 2.479 71 D HA 0.383 5.023 4.640 -0.001 0.000 0.218 71 D C 0.576 176.913 176.300 0.061 0.000 1.177 71 D CA -0.062 53.968 54.000 0.051 0.000 0.830 71 D CB 0.462 41.292 40.800 0.051 0.000 1.014 71 D HN 0.355 nan 8.370 nan 0.000 0.503 72 K N 0.053 120.487 120.400 0.056 0.000 2.468 72 K HA 0.600 4.920 4.320 -0.001 0.000 0.252 72 K C -1.592 175.045 176.600 0.062 0.000 0.932 72 K CA -0.882 55.443 56.287 0.064 0.000 0.794 72 K CB 3.263 35.795 32.500 0.054 0.000 1.241 72 K HN -0.163 nan 8.250 nan 0.000 0.428 73 V N 1.996 121.954 119.914 0.073 0.000 2.555 73 V HA 0.738 4.858 4.120 -0.001 0.000 0.302 73 V C -0.701 175.432 176.094 0.065 0.000 1.038 73 V CA -0.710 61.632 62.300 0.071 0.000 0.887 73 V CB 1.620 33.486 31.823 0.072 0.000 0.991 73 V HN 0.910 nan 8.190 nan 0.000 0.434 74 A N 4.335 127.183 122.820 0.047 0.000 2.374 74 A HA 0.935 5.255 4.320 -0.001 0.000 0.317 74 A C -1.138 176.436 177.584 -0.018 0.000 1.094 74 A CA -0.583 51.469 52.037 0.025 0.000 0.765 74 A CB 1.923 20.933 19.000 0.016 0.000 1.268 74 A HN 0.648 nan 8.150 nan 0.000 0.438 75 V N 2.117 121.991 119.914 -0.066 0.000 2.709 75 V HA 0.588 4.708 4.120 -0.001 0.000 0.308 75 V C -0.444 175.471 176.094 -0.298 0.000 1.062 75 V CA -0.475 61.683 62.300 -0.237 0.000 0.901 75 V CB 1.807 33.452 31.823 -0.298 0.000 1.003 75 V HN 1.082 nan 8.190 nan 0.000 0.425 76 E N 2.894 122.853 120.200 -0.402 0.000 2.343 76 E HA 0.597 4.946 4.350 -0.001 0.000 0.270 76 E C -1.990 174.351 176.600 -0.432 0.000 0.895 76 E CA -0.987 55.233 56.400 -0.300 0.000 0.767 76 E CB 2.295 31.962 29.700 -0.055 0.000 1.248 76 E HN 0.510 nan 8.360 nan 0.000 0.440 77 W N 1.018 122.360 121.300 0.070 0.000 2.689 77 W HA 0.319 4.979 4.660 -0.001 0.000 0.340 77 W C -0.432 176.116 176.519 0.049 0.000 1.060 77 W CA -0.616 56.752 57.345 0.038 0.000 1.218 77 W CB 1.373 30.843 29.460 0.016 0.000 1.410 77 W HN 0.422 nan 8.180 nan 0.000 0.528 78 D N 1.188 121.767 120.400 0.299 0.000 2.390 78 D HA -0.028 4.611 4.640 -0.001 0.000 0.236 78 D C 1.216 177.608 176.300 0.153 0.000 1.189 78 D CA 0.258 54.369 54.000 0.185 0.000 0.887 78 D CB 0.773 41.653 40.800 0.133 0.000 1.198 78 D HN 0.334 nan 8.370 nan 0.000 0.444 79 K N -0.098 120.355 120.400 0.089 0.000 2.097 79 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 79 K C 0.530 177.120 176.600 -0.017 0.000 1.049 79 K CA 0.899 57.210 56.287 0.040 0.000 0.933 79 K CB 0.130 32.641 32.500 0.018 0.000 0.717 79 K HN 0.416 nan 8.250 nan 0.000 0.442 80 D N -1.156 119.222 120.400 -0.037 0.000 2.592 80 D HA 0.143 4.783 4.640 -0.001 0.000 0.263 80 D C -1.084 175.160 176.300 -0.093 0.000 1.132 80 D CA -0.606 53.298 54.000 -0.160 0.000 0.996 80 D CB 1.418 42.114 40.800 -0.173 0.000 1.442 80 D HN 0.155 nan 8.370 nan 0.000 0.486 81 H N -1.883 117.145 119.070 -0.070 0.000 2.676 81 H HA 0.738 5.294 4.556 -0.001 0.000 0.352 81 H C -0.299 175.024 175.328 -0.009 0.000 1.193 81 H CA -1.189 54.834 56.048 -0.040 0.000 1.243 81 H CB 1.473 31.163 29.762 -0.120 0.000 1.751 81 H HN 0.333 nan 8.280 nan 0.000 0.567 82 G N 0.854 109.825 108.800 0.285 0.000 2.370 82 G HA2 0.412 4.371 3.960 -0.001 0.000 0.317 82 G HA3 0.412 4.371 3.960 -0.001 0.000 0.317 82 G C -0.543 174.509 174.900 0.253 0.000 1.162 82 G CA -0.524 44.698 45.100 0.204 0.000 0.922 82 G HN 0.456 nan 8.290 nan 0.000 0.454 83 V N 3.378 123.429 119.914 0.227 0.000 2.614 83 V HA 0.310 4.429 4.120 -0.001 0.000 0.291 83 V C 0.305 176.498 176.094 0.164 0.000 1.049 83 V CA -0.091 62.354 62.300 0.242 0.000 1.038 83 V CB 1.011 32.935 31.823 0.168 0.000 0.980 83 V HN 0.523 nan 8.190 nan 0.000 0.481 84 L N 5.321 126.646 121.223 0.170 0.000 2.346 84 L HA 0.671 5.010 4.340 -0.001 0.000 0.276 84 L C -0.115 176.804 176.870 0.081 0.000 1.006 84 L CA -0.369 54.517 54.840 0.077 0.000 0.817 84 L CB 1.803 43.868 42.059 0.011 0.000 1.272 84 L HN 0.611 nan 8.230 nan 0.000 0.421 85 E N 1.156 121.369 120.200 0.022 0.000 2.369 85 E HA 0.680 5.030 4.350 -0.001 0.000 0.270 85 E C -1.355 175.203 176.600 -0.070 0.000 0.909 85 E CA -0.656 55.756 56.400 0.020 0.000 0.775 85 E CB 2.762 32.462 29.700 0.000 0.000 1.270 85 E HN 0.459 nan 8.360 nan 0.000 0.445 86 S N -0.317 115.361 115.700 -0.038 0.000 2.579 86 S HA 0.299 4.768 4.470 -0.001 0.000 0.272 86 S C -0.688 173.936 174.600 0.039 0.000 1.141 86 S CA -0.590 57.592 58.200 -0.031 0.000 0.843 86 S CB 0.853 64.106 63.200 0.089 0.000 1.122 86 S HN 0.598 nan 8.310 nan 0.000 0.468 87 H N 1.812 121.078 119.070 0.327 0.000 2.520 87 H HA 0.322 4.878 4.556 -0.001 0.000 0.284 87 H C -0.259 175.303 175.328 0.391 0.000 1.037 87 H CA -0.068 56.227 56.048 0.412 0.000 1.168 87 H CB 0.181 30.093 29.762 0.250 0.000 1.497 87 H HN 0.241 nan 8.280 nan 0.000 0.547 88 L N 1.557 122.964 121.223 0.307 0.000 2.275 88 L HA 0.611 4.950 4.340 -0.001 0.000 0.288 88 L C -0.350 176.397 176.870 -0.206 0.000 1.046 88 L CA -0.418 54.482 54.840 0.099 0.000 0.805 88 L CB 0.876 43.016 42.059 0.134 0.000 1.193 88 L HN 0.108 nan 8.230 nan 0.000 0.426 89 A N 4.180 126.779 122.820 -0.368 0.000 2.594 89 A HA 0.739 5.058 4.320 -0.001 0.000 0.291 89 A C -1.398 175.973 177.584 -0.355 0.000 1.105 89 A CA -0.636 50.996 52.037 -0.676 0.000 0.694 89 A CB 1.378 19.427 19.000 -1.584 0.000 1.291 89 A HN 0.663 nan 8.150 nan 0.000 0.410 90 E N 0.552 120.562 120.200 -0.317 0.000 2.224 90 E HA 0.527 4.876 4.350 -0.001 0.000 0.265 90 E C -0.848 175.660 176.600 -0.154 0.000 0.878 90 E CA -0.597 55.693 56.400 -0.185 0.000 0.759 90 E CB 0.711 30.320 29.700 -0.152 0.000 1.164 90 E HN 0.558 nan 8.360 nan 0.000 0.414 91 K N 2.852 123.195 120.400 -0.094 0.000 3.016 91 K HA -0.261 4.059 4.320 -0.001 0.000 0.262 91 K C 0.530 177.117 176.600 -0.023 0.000 1.043 91 K CA 0.629 56.886 56.287 -0.049 0.000 0.761 91 K CB -1.643 30.827 32.500 -0.050 0.000 1.230 91 K HN 1.034 nan 8.250 nan 0.000 0.485 92 G N -0.016 108.768 108.800 -0.026 0.000 2.153 92 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.252 92 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.252 92 G C -0.149 174.798 174.900 0.078 0.000 0.994 92 G CA 0.727 45.897 45.100 0.118 0.000 0.698 92 G HN 0.399 nan 8.290 nan 0.000 0.521 93 R N -0.605 119.742 120.500 -0.255 0.000 2.621 93 R HA 0.685 5.024 4.340 -0.001 0.000 0.292 93 R C 0.219 176.114 176.300 -0.675 0.000 0.969 93 R CA -0.068 55.846 56.100 -0.309 0.000 0.887 93 R CB 2.160 32.386 30.300 -0.123 0.000 1.180 93 R HN 0.612 nan 8.270 nan 0.000 0.450 94 G N 0.884 109.222 108.800 -0.770 0.000 2.608 94 G HA2 0.363 4.322 3.960 -0.001 0.000 0.291 94 G HA3 0.363 4.322 3.960 -0.001 0.000 0.291 94 G C -0.263 174.523 174.900 -0.189 0.000 1.425 94 G CA -0.735 44.035 45.100 -0.551 0.000 0.787 94 G HN 0.467 nan 8.290 nan 0.000 0.484 95 M N -0.725 118.823 119.600 -0.086 0.000 2.503 95 M HA -0.144 4.336 4.480 -0.001 0.000 0.199 95 M C 0.111 176.347 176.300 -0.107 0.000 0.466 95 M CA 0.859 56.105 55.300 -0.088 0.000 0.510 95 M CB -1.927 30.639 32.600 -0.058 0.000 1.858 95 M HN 0.734 nan 8.290 nan 0.000 0.799 96 E N 1.176 121.324 120.200 -0.087 0.000 1.892 96 E HA 0.383 4.732 4.350 -0.001 0.000 0.271 96 E C 0.021 176.584 176.600 -0.061 0.000 1.146 96 E CA -0.279 56.066 56.400 -0.091 0.000 1.096 96 E CB 0.273 29.926 29.700 -0.078 0.000 1.155 96 E HN 0.494 nan 8.360 nan 0.000 0.458 97 L N 1.381 122.559 121.223 -0.075 0.000 2.360 97 L HA 0.091 4.430 4.340 -0.001 0.000 0.276 97 L C 1.030 177.900 176.870 0.000 0.000 1.121 97 L CA 0.033 54.859 54.840 -0.023 0.000 0.845 97 L CB 1.000 43.034 42.059 -0.041 0.000 1.143 97 L HN 0.343 nan 8.230 nan 0.000 0.452 98 S N 0.582 116.308 115.700 0.044 0.000 2.540 98 S HA 0.169 4.638 4.470 -0.001 0.000 0.222 98 S C -0.042 174.628 174.600 0.117 0.000 1.008 98 S CA -0.237 58.002 58.200 0.065 0.000 0.939 98 S CB 0.294 63.523 63.200 0.047 0.000 0.865 98 S HN 0.722 nan 8.310 nan 0.000 0.499 99 D N -0.388 120.088 120.400 0.126 0.000 2.792 99 D HA 0.461 5.100 4.640 -0.001 0.000 0.335 99 D C -2.200 174.188 176.300 0.147 0.000 1.353 99 D CA -0.435 53.658 54.000 0.154 0.000 0.839 99 D CB 1.543 42.463 40.800 0.200 0.000 1.396 99 D HN 0.035 nan 8.370 nan 0.000 0.479 100 L N 1.625 122.939 121.223 0.152 0.000 2.526 100 L HA 0.743 5.082 4.340 -0.001 0.000 0.263 100 L C -1.714 175.257 176.870 0.168 0.000 0.943 100 L CA -0.329 54.601 54.840 0.149 0.000 0.859 100 L CB 1.620 43.743 42.059 0.107 0.000 1.313 100 L HN 0.537 nan 8.230 nan 0.000 0.406 101 I N 3.283 123.982 120.570 0.214 0.000 2.908 101 I HA 0.531 4.700 4.170 -0.001 0.000 0.300 101 I C -1.323 174.979 176.117 0.308 0.000 1.385 101 I CA -0.701 60.748 61.300 0.248 0.000 1.004 101 I CB 2.459 40.604 38.000 0.242 0.000 1.309 101 I HN 0.299 nan 8.210 nan 0.000 0.449 102 V N 6.131 126.248 119.914 0.338 0.000 2.432 102 V HA 0.434 4.554 4.120 -0.001 0.000 0.275 102 V C -0.795 175.562 176.094 0.437 0.000 1.043 102 V CA -0.194 62.323 62.300 0.362 0.000 0.925 102 V CB 1.137 33.230 31.823 0.450 0.000 0.985 102 V HN 0.444 nan 8.190 nan 0.000 0.466 103 F N 5.367 125.475 119.950 0.264 0.000 2.588 103 F HA 0.491 5.018 4.527 -0.001 0.000 0.314 103 F C 0.225 176.123 175.800 0.162 0.000 1.134 103 F CA -1.080 57.079 58.000 0.264 0.000 0.961 103 F CB 1.362 40.524 39.000 0.270 0.000 1.239 103 F HN 0.575 nan 8.300 nan 0.000 0.448 104 N N 3.896 122.211 118.700 -0.641 0.000 2.721 104 N HA -0.176 4.563 4.740 -0.001 0.000 0.249 104 N C 0.750 175.944 175.510 -0.525 0.000 1.072 104 N CA 1.883 54.321 53.050 -1.020 0.000 0.710 104 N CB -1.150 36.775 38.487 -0.937 0.000 0.993 104 N HN 1.834 nan 8.380 nan 0.000 0.547 105 G N -1.372 107.239 108.800 -0.315 0.000 2.153 105 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.252 105 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.252 105 G C -0.047 174.775 174.900 -0.131 0.000 0.994 105 G CA 1.034 46.030 45.100 -0.173 0.000 0.698 105 G HN 0.732 nan 8.290 nan 0.000 0.521 106 K N -1.283 119.038 120.400 -0.132 0.000 2.443 106 K HA 0.748 5.067 4.320 -0.001 0.000 0.251 106 K C -0.851 175.609 176.600 -0.233 0.000 0.972 106 K CA -1.221 54.913 56.287 -0.255 0.000 0.833 106 K CB 2.148 34.357 32.500 -0.485 0.000 1.317 106 K HN 0.092 nan 8.250 nan 0.000 0.441 107 L N 2.197 123.236 121.223 -0.305 0.000 2.275 107 L HA 0.422 4.761 4.340 -0.001 0.000 0.288 107 L C -1.657 175.047 176.870 -0.277 0.000 1.046 107 L CA 0.026 54.776 54.840 -0.151 0.000 0.805 107 L CB 0.171 42.190 42.059 -0.066 0.000 1.193 107 L HN 0.454 nan 8.230 nan 0.000 0.426 108 Y N 2.797 123.162 120.300 0.110 0.000 2.485 108 Y HA 0.711 5.261 4.550 -0.001 0.000 0.345 108 Y C 0.303 176.293 175.900 0.150 0.000 0.998 108 Y CA -0.391 57.790 58.100 0.136 0.000 1.059 108 Y CB 2.384 40.937 38.460 0.155 0.000 1.234 108 Y HN 0.632 nan 8.280 nan 0.000 0.461 109 S N 0.505 116.422 115.700 0.362 0.000 2.740 109 S HA 0.846 5.315 4.470 -0.001 0.000 0.300 109 S C -1.961 172.822 174.600 0.305 0.000 1.147 109 S CA -0.619 57.742 58.200 0.268 0.000 0.871 109 S CB 1.643 64.948 63.200 0.174 0.000 1.173 109 S HN 0.535 nan 8.310 nan 0.000 0.510 110 V N 1.831 121.881 119.914 0.227 0.000 2.733 110 V HA 0.530 4.649 4.120 -0.001 0.000 0.306 110 V C -1.799 174.391 176.094 0.160 0.000 1.084 110 V CA -0.680 61.745 62.300 0.208 0.000 0.905 110 V CB 2.015 33.920 31.823 0.137 0.000 1.010 110 V HN 0.994 nan 8.190 nan 0.000 0.424 111 D N 3.823 124.337 120.400 0.189 0.000 2.280 111 D HA 0.275 4.915 4.640 -0.001 0.000 0.243 111 D C 0.673 176.986 176.300 0.022 0.000 1.129 111 D CA -0.142 53.924 54.000 0.110 0.000 0.848 111 D CB 1.763 42.683 40.800 0.199 0.000 1.107 111 D HN 0.735 nan 8.370 nan 0.000 0.471 112 D N 3.094 123.478 120.400 -0.027 0.000 2.363 112 D HA -0.074 4.565 4.640 -0.001 0.000 0.226 112 D C 0.953 177.188 176.300 -0.107 0.000 1.020 112 D CA 0.396 54.345 54.000 -0.085 0.000 0.892 112 D CB 0.280 41.024 40.800 -0.095 0.000 0.900 112 D HN 0.170 nan 8.370 nan 0.000 0.531 113 R N -0.112 120.334 120.500 -0.091 0.000 2.102 113 R HA 0.089 4.428 4.340 -0.001 0.000 0.208 113 R C 2.273 178.505 176.300 -0.114 0.000 1.131 113 R CA 1.705 57.735 56.100 -0.117 0.000 1.054 113 R CB -1.406 28.810 30.300 -0.141 0.000 0.954 113 R HN 0.435 nan 8.270 nan 0.000 0.465 114 T N -2.177 112.321 114.554 -0.094 0.000 3.067 114 T HA 0.118 4.468 4.350 -0.001 0.000 0.261 114 T C 1.405 176.065 174.700 -0.066 0.000 1.110 114 T CA 0.852 62.899 62.100 -0.088 0.000 1.113 114 T CB 0.028 68.850 68.868 -0.077 0.000 0.917 114 T HN 0.435 nan 8.240 nan 0.000 0.499 115 G N 0.855 109.631 108.800 -0.040 0.000 2.153 115 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.252 115 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.252 115 G C 0.066 174.949 174.900 -0.028 0.000 0.994 115 G CA 0.116 45.213 45.100 -0.004 0.000 0.698 115 G HN 0.709 nan 8.290 nan 0.000 0.521 116 V N 0.678 120.559 119.914 -0.054 0.000 2.498 116 V HA 0.445 4.564 4.120 -0.001 0.000 0.279 116 V C 0.923 176.972 176.094 -0.074 0.000 1.048 116 V CA -0.600 61.604 62.300 -0.160 0.000 0.967 116 V CB 1.802 33.396 31.823 -0.381 0.000 0.988 116 V HN 0.204 nan 8.190 nan 0.000 0.473 117 V N 6.290 126.183 119.914 -0.034 0.000 2.406 117 V HA 0.309 4.428 4.120 -0.001 0.000 0.272 117 V C -0.566 175.666 176.094 0.230 0.000 1.043 117 V CA -0.411 61.987 62.300 0.163 0.000 0.915 117 V CB 0.492 32.431 31.823 0.194 0.000 0.988 117 V HN 0.685 nan 8.190 nan 0.000 0.466 118 Y N 2.917 123.405 120.300 0.314 0.000 2.342 118 Y HA 0.396 4.945 4.550 -0.001 0.000 0.334 118 Y C 0.514 176.631 175.900 0.362 0.000 1.067 118 Y CA -0.280 58.002 58.100 0.304 0.000 1.128 118 Y CB 1.374 39.940 38.460 0.176 0.000 1.200 118 Y HN 0.550 nan 8.280 nan 0.000 0.464 119 Q N 3.490 123.543 119.800 0.421 0.000 2.288 119 Q HA 0.405 4.744 4.340 -0.001 0.000 0.254 119 Q C -1.146 174.875 176.000 0.035 0.000 0.932 119 Q CA -0.276 55.515 55.803 -0.020 0.000 0.902 119 Q CB 0.649 29.265 28.738 -0.203 0.000 1.203 119 Q HN 0.662 nan 8.270 nan 0.000 0.415 120 I N 4.301 124.833 120.570 -0.064 0.000 2.330 120 I HA 0.236 4.405 4.170 -0.001 0.000 0.289 120 I C -0.698 175.390 176.117 -0.049 0.000 1.001 120 I CA -0.299 60.994 61.300 -0.011 0.000 1.193 120 I CB 1.212 39.217 38.000 0.007 0.000 1.345 120 I HN 0.594 nan 8.210 nan 0.000 0.461 121 E N 5.288 125.477 120.200 -0.018 0.000 2.279 121 E HA 0.518 4.868 4.350 -0.001 0.000 0.252 121 E C 0.484 177.085 176.600 0.002 0.000 0.894 121 E CA -0.542 55.844 56.400 -0.023 0.000 0.785 121 E CB 1.948 31.636 29.700 -0.020 0.000 1.237 121 E HN 0.819 nan 8.360 nan 0.000 0.418 122 G N 3.181 111.982 108.800 0.003 0.000 2.565 122 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.295 122 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.295 122 G C 0.817 175.733 174.900 0.026 0.000 1.165 122 G CA 0.467 45.576 45.100 0.015 0.000 0.977 122 G HN 0.800 nan 8.290 nan 0.000 0.546 123 S N 0.251 115.970 115.700 0.031 0.000 2.582 123 S HA 0.495 4.964 4.470 -0.001 0.000 0.234 123 S C 0.506 175.127 174.600 0.036 0.000 0.961 123 S CA 0.627 58.851 58.200 0.040 0.000 0.953 123 S CB 0.428 63.654 63.200 0.043 0.000 0.800 123 S HN 0.673 nan 8.310 nan 0.000 0.471 124 K N 1.662 122.082 120.400 0.034 0.000 2.130 124 K HA 0.699 5.019 4.320 -0.001 0.000 0.268 124 K C -0.733 175.895 176.600 0.047 0.000 0.983 124 K CA -0.319 55.994 56.287 0.043 0.000 0.893 124 K CB 1.564 34.094 32.500 0.051 0.000 1.066 124 K HN 0.269 nan 8.250 nan 0.000 0.450 125 A N 2.495 125.350 122.820 0.058 0.000 2.285 125 A HA 0.445 4.764 4.320 -0.001 0.000 0.310 125 A C -0.945 176.832 177.584 0.321 0.000 1.266 125 A CA -0.677 51.419 52.037 0.098 0.000 0.832 125 A CB 0.668 19.554 19.000 -0.189 0.000 1.163 125 A HN 0.420 nan 8.150 nan 0.000 0.499 126 V N 4.919 125.056 119.914 0.372 0.000 2.334 126 V HA 0.311 4.431 4.120 -0.001 0.000 0.281 126 V C -2.417 173.864 176.094 0.311 0.000 1.016 126 V CA -1.814 60.672 62.300 0.309 0.000 0.832 126 V CB 1.483 33.420 31.823 0.189 0.000 0.999 126 V HN 0.736 nan 8.190 nan 0.000 0.439 127 P HA -0.012 nan 4.420 nan 0.000 0.265 127 P C -0.559 176.825 177.300 0.140 0.000 1.193 127 P CA 0.436 63.468 63.100 -0.114 0.000 0.765 127 P CB 0.650 32.242 31.700 -0.180 0.000 0.823 128 W N 5.574 126.839 121.300 -0.058 0.000 3.875 128 W HA 0.231 4.891 4.660 -0.001 0.000 0.221 128 W C -0.593 175.905 176.519 -0.036 0.000 0.947 128 W CA 0.685 58.053 57.345 0.038 0.000 2.039 128 W CB 0.008 29.587 29.460 0.198 0.000 0.954 128 W HN 0.196 nan 8.180 nan 0.000 0.792 129 V N 0.877 120.625 119.914 -0.275 0.000 3.040 129 V HA 0.645 4.765 4.120 -0.001 0.000 0.312 129 V C -1.065 174.869 176.094 -0.266 0.000 1.115 129 V CA -1.252 60.773 62.300 -0.459 0.000 0.998 129 V CB 2.163 33.553 31.823 -0.723 0.000 1.042 129 V HN 0.065 nan 8.190 nan 0.000 0.433 130 I N 2.506 122.930 120.570 -0.243 0.000 2.466 130 I HA 0.602 4.771 4.170 -0.001 0.000 0.289 130 I C -1.417 174.609 176.117 -0.153 0.000 1.026 130 I CA -0.909 60.287 61.300 -0.174 0.000 1.078 130 I CB 1.578 39.488 38.000 -0.150 0.000 1.249 130 I HN 0.723 nan 8.210 nan 0.000 0.429 131 L N 6.954 128.113 121.223 -0.108 0.000 2.298 131 L HA 0.477 4.816 4.340 -0.001 0.000 0.284 131 L C 0.105 176.954 176.870 -0.034 0.000 1.013 131 L CA -0.395 54.391 54.840 -0.089 0.000 0.824 131 L CB 1.523 43.528 42.059 -0.091 0.000 1.221 131 L HN 0.531 nan 8.230 nan 0.000 0.418 132 S N 1.135 116.804 115.700 -0.051 0.000 2.601 132 S HA 0.134 4.604 4.470 -0.001 0.000 0.271 132 S C -0.161 174.380 174.600 -0.098 0.000 1.305 132 S CA -0.551 57.597 58.200 -0.087 0.000 1.022 132 S CB 1.269 64.380 63.200 -0.149 0.000 0.940 132 S HN 0.542 nan 8.310 nan 0.000 0.525 133 D N 0.373 120.727 120.400 -0.076 0.000 2.361 133 D HA 0.443 5.083 4.640 -0.001 0.000 0.239 133 D C 1.198 177.363 176.300 -0.225 0.000 1.200 133 D CA 1.446 55.446 54.000 0.001 0.000 0.915 133 D CB 0.372 41.144 40.800 -0.046 0.000 1.170 133 D HN 0.636 nan 8.370 nan 0.000 0.444 134 G N 2.491 111.177 108.800 -0.189 0.000 2.622 134 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.307 134 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.307 134 G C 0.592 174.779 174.900 -1.187 0.000 1.226 134 G CA 0.848 45.574 45.100 -0.623 0.000 0.997 134 G HN 0.728 nan 8.290 nan 0.000 0.551 135 D N 1.612 121.081 120.400 -1.552 0.000 2.336 135 D HA 0.377 5.017 4.640 -0.001 0.000 0.229 135 D C 1.720 177.353 176.300 -1.112 0.000 1.061 135 D CA 1.196 54.190 54.000 -1.676 0.000 0.875 135 D CB -0.400 39.544 40.800 -1.427 0.000 0.904 135 D HN 2.213 nan 8.370 nan 0.000 0.525 136 G N 0.060 108.247 108.800 -1.022 0.000 2.175 136 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.244 136 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.244 136 G C 0.963 175.505 174.900 -0.596 0.000 0.982 136 G CA 0.607 45.031 45.100 -1.127 0.000 0.641 136 G HN 0.645 nan 8.290 nan 0.000 0.527 137 T N -1.748 112.516 114.554 -0.483 0.000 3.105 137 T HA 0.591 4.941 4.350 -0.001 0.000 0.253 137 T C 0.562 175.111 174.700 -0.252 0.000 1.047 137 T CA 0.438 62.350 62.100 -0.314 0.000 0.944 137 T CB 0.880 69.587 68.868 -0.269 0.000 1.016 137 T HN 0.606 nan 8.240 nan 0.000 0.544 138 V N 1.957 121.709 119.914 -0.270 0.000 2.481 138 V HA 0.304 4.423 4.120 -0.001 0.000 0.286 138 V C 1.260 177.251 176.094 -0.172 0.000 1.042 138 V CA -0.582 61.593 62.300 -0.209 0.000 0.928 138 V CB 1.657 33.348 31.823 -0.220 0.000 0.986 138 V HN 0.374 nan 8.190 nan 0.000 0.462 139 E N 2.490 122.606 120.200 -0.140 0.000 2.106 139 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 139 E C 0.855 177.386 176.600 -0.115 0.000 0.984 139 E CA 0.775 57.103 56.400 -0.119 0.000 0.806 139 E CB 0.149 29.789 29.700 -0.100 0.000 0.750 139 E HN 0.726 nan 8.360 nan 0.000 0.458 140 K N 0.894 121.220 120.400 -0.123 0.000 2.258 140 K HA 0.228 4.547 4.320 -0.001 0.000 0.264 140 K C 0.335 176.871 176.600 -0.107 0.000 1.007 140 K CA -0.138 56.076 56.287 -0.121 0.000 0.941 140 K CB 0.884 33.296 32.500 -0.146 0.000 0.966 140 K HN -0.099 nan 8.250 nan 0.000 0.480 141 G N 1.873 110.614 108.800 -0.097 0.000 2.491 141 G HA2 0.103 4.063 3.960 -0.001 0.000 0.242 141 G HA3 0.103 4.063 3.960 -0.001 0.000 0.242 141 G C -0.979 173.903 174.900 -0.031 0.000 1.266 141 G CA -0.708 44.356 45.100 -0.060 0.000 0.844 141 G HN 0.575 nan 8.290 nan 0.000 0.571 142 F N 1.491 121.352 119.950 -0.148 0.000 2.538 142 F HA 0.214 4.741 4.527 -0.001 0.000 0.371 142 F C 1.197 176.918 175.800 -0.131 0.000 1.087 142 F CA -0.401 57.512 58.000 -0.146 0.000 1.250 142 F CB 0.914 39.835 39.000 -0.132 0.000 1.110 142 F HN 0.335 nan 8.300 nan 0.000 0.570 143 K N 6.434 126.428 120.400 -0.677 0.000 2.155 143 K HA 0.415 4.735 4.320 -0.001 0.000 0.240 143 K C -0.438 175.674 176.600 -0.814 0.000 1.193 143 K CA -0.312 55.635 56.287 -0.566 0.000 1.104 143 K CB -0.399 31.864 32.500 -0.395 0.000 1.558 143 K HN 0.751 nan 8.250 nan 0.000 0.313 144 A N 2.738 125.181 122.820 -0.629 0.000 2.477 144 A HA 0.083 4.402 4.320 -0.001 0.000 0.246 144 A C 0.437 177.898 177.584 -0.206 0.000 1.078 144 A CA -0.029 51.745 52.037 -0.439 0.000 0.770 144 A CB 0.329 19.290 19.000 -0.064 0.000 1.011 144 A HN 0.751 nan 8.150 nan 0.000 0.494 145 E N 1.221 121.341 120.200 -0.134 0.000 2.474 145 E HA 0.086 4.436 4.350 -0.001 0.000 0.215 145 E C -0.151 176.615 176.600 0.276 0.000 0.867 145 E CA 0.464 56.913 56.400 0.081 0.000 1.135 145 E CB 0.512 30.306 29.700 0.156 0.000 1.147 145 E HN 0.891 nan 8.360 nan 0.000 0.534 146 W N 0.617 122.005 121.300 0.148 0.000 3.127 146 W HA 0.676 5.335 4.660 -0.000 0.000 0.330 146 W C -1.600 175.016 176.519 0.163 0.000 1.187 146 W CA -0.927 56.523 57.345 0.175 0.000 1.198 146 W CB 0.566 30.171 29.460 0.241 0.000 1.408 146 W HN -0.298 nan 8.180 nan 0.000 0.529 147 L N 2.782 124.317 121.223 0.521 0.000 2.381 147 L HA 0.914 5.253 4.340 -0.001 0.000 0.268 147 L C -0.082 177.081 176.870 0.488 0.000 0.997 147 L CA -0.760 54.316 54.840 0.393 0.000 0.818 147 L CB 1.769 43.966 42.059 0.230 0.000 1.310 147 L HN 0.683 nan 8.230 nan 0.000 0.416 148 A N 2.241 125.368 122.820 0.511 0.000 2.594 148 A HA 0.897 5.216 4.320 -0.001 0.000 0.291 148 A C -1.588 176.197 177.584 0.336 0.000 1.105 148 A CA -0.543 51.751 52.037 0.427 0.000 0.694 148 A CB 2.157 21.532 19.000 0.624 0.000 1.291 148 A HN 0.320 nan 8.150 nan 0.000 0.410 149 V N 1.093 121.144 119.914 0.229 0.000 2.540 149 V HA 0.666 4.785 4.120 -0.001 0.000 0.302 149 V C -0.289 175.874 176.094 0.114 0.000 1.035 149 V CA -0.517 61.908 62.300 0.208 0.000 0.873 149 V CB 1.660 33.635 31.823 0.252 0.000 0.992 149 V HN 0.885 nan 8.190 nan 0.000 0.428 150 K N 3.095 123.528 120.400 0.055 0.000 2.565 150 K HA 0.397 4.716 4.320 -0.001 0.000 0.249 150 K C -1.064 175.459 176.600 -0.129 0.000 0.958 150 K CA -0.499 55.593 56.287 -0.326 0.000 0.806 150 K CB 1.289 33.183 32.500 -1.009 0.000 1.194 150 K HN 0.672 nan 8.250 nan 0.000 0.434 151 D N 4.569 124.871 120.400 -0.162 0.000 2.697 151 D HA -0.178 4.462 4.640 -0.001 0.000 0.238 151 D C -0.666 175.557 176.300 -0.129 0.000 1.152 151 D CA 1.778 55.698 54.000 -0.133 0.000 0.666 151 D CB -0.796 39.919 40.800 -0.141 0.000 1.037 151 D HN 0.940 nan 8.370 nan 0.000 0.423 152 E N -2.589 117.474 120.200 -0.228 0.000 2.971 152 E HA -0.309 4.041 4.350 -0.001 0.000 0.278 152 E C 0.179 176.884 176.600 0.175 0.000 1.009 152 E CA 0.964 57.096 56.400 -0.447 0.000 0.862 152 E CB -0.692 28.512 29.700 -0.827 0.000 1.436 152 E HN 0.512 nan 8.360 nan 0.000 0.434 153 R N 0.246 120.902 120.500 0.260 0.000 2.670 153 R HA 0.572 4.912 4.340 -0.001 0.000 0.289 153 R C -0.768 175.507 176.300 -0.042 0.000 0.965 153 R CA -1.005 55.213 56.100 0.196 0.000 0.899 153 R CB 1.514 31.840 30.300 0.042 0.000 1.173 153 R HN -0.006 nan 8.270 nan 0.000 0.456 154 L N 2.882 123.761 121.223 -0.574 0.000 2.265 154 L HA 0.353 4.692 4.340 -0.001 0.000 0.288 154 L C -1.408 175.300 176.870 -0.271 0.000 1.058 154 L CA 0.008 54.463 54.840 -0.641 0.000 0.809 154 L CB 0.271 41.641 42.059 -1.149 0.000 1.179 154 L HN 0.488 nan 8.230 nan 0.000 0.429 155 Y N 4.128 124.379 120.300 -0.081 0.000 2.320 155 Y HA 0.572 5.121 4.550 -0.001 0.000 0.334 155 Y C -0.179 175.606 175.900 -0.192 0.000 1.055 155 Y CA -0.605 57.468 58.100 -0.046 0.000 1.143 155 Y CB 1.719 40.377 38.460 0.330 0.000 1.193 155 Y HN 0.291 nan 8.280 nan 0.000 0.477 156 V N 3.697 123.399 119.914 -0.353 0.000 2.409 156 V HA 0.664 4.783 4.120 -0.001 0.000 0.290 156 V C 0.160 175.842 176.094 -0.685 0.000 1.017 156 V CA -0.662 61.386 62.300 -0.421 0.000 0.841 156 V CB 1.188 32.880 31.823 -0.219 0.000 1.003 156 V HN 0.933 nan 8.190 nan 0.000 0.426 157 G N 2.432 110.413 108.800 -1.365 0.000 2.644 157 G HA2 0.814 4.773 3.960 -0.001 0.000 0.307 157 G HA3 0.814 4.773 3.960 -0.001 0.000 0.307 157 G C -0.114 174.399 174.900 -0.645 0.000 1.250 157 G CA -0.151 44.132 45.100 -1.362 0.000 0.996 157 G HN 0.947 nan 8.290 nan 0.000 0.489 158 G N -1.453 107.274 108.800 -0.122 0.000 3.107 158 G HA2 0.440 4.399 3.960 -0.001 0.000 0.232 158 G HA3 0.440 4.399 3.960 -0.001 0.000 0.232 158 G C 0.644 175.628 174.900 0.140 0.000 1.339 158 G CA -0.574 44.433 45.100 -0.154 0.000 1.033 158 G HN 0.396 nan 8.290 nan 0.000 0.567 159 L N 0.569 121.836 121.223 0.073 0.000 2.265 159 L HA 0.097 4.437 4.340 -0.001 0.000 0.215 159 L C 2.421 179.317 176.870 0.043 0.000 1.117 159 L CA 2.004 56.920 54.840 0.128 0.000 0.782 159 L CB -1.534 40.559 42.059 0.058 0.000 0.914 159 L HN 1.214 nan 8.230 nan 0.000 0.441 160 G N 0.478 109.157 108.800 -0.202 0.000 2.136 160 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.242 160 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.242 160 G C 0.318 174.897 174.900 -0.535 0.000 0.989 160 G CA 0.686 45.186 45.100 -0.999 0.000 0.682 160 G HN 0.539 nan 8.290 nan 0.000 0.522 161 K N -0.532 119.748 120.400 -0.200 0.000 2.508 161 K HA 0.698 5.018 4.320 -0.001 0.000 0.260 161 K C -0.237 176.335 176.600 -0.048 0.000 0.949 161 K CA -1.111 55.117 56.287 -0.100 0.000 0.834 161 K CB 1.868 34.311 32.500 -0.094 0.000 1.365 161 K HN 0.067 nan 8.250 nan 0.000 0.437 162 E N 1.441 121.631 120.200 -0.017 0.000 2.568 162 E HA -0.153 4.196 4.350 -0.001 0.000 0.262 162 E C -0.832 175.773 176.600 0.007 0.000 0.961 162 E CA 0.116 56.536 56.400 0.033 0.000 0.945 162 E CB 0.465 30.177 29.700 0.020 0.000 0.924 162 E HN 0.395 nan 8.360 nan 0.000 0.467 163 W N 4.866 126.115 121.300 -0.085 0.000 2.381 163 W HA 0.038 4.697 4.660 -0.001 0.000 0.321 163 W C -0.462 175.993 176.519 -0.106 0.000 1.407 163 W CA 0.003 57.279 57.345 -0.115 0.000 1.274 163 W CB 0.556 29.974 29.460 -0.071 0.000 1.310 163 W HN 0.523 nan 8.180 nan 0.000 0.551 164 T N 1.937 116.107 114.554 -0.640 0.000 2.916 164 T HA 0.418 4.767 4.350 -0.001 0.000 0.292 164 T C 0.543 174.892 174.700 -0.584 0.000 1.055 164 T CA -0.621 61.216 62.100 -0.438 0.000 1.009 164 T CB 1.581 70.270 68.868 -0.299 0.000 1.118 164 T HN 0.455 nan 8.240 nan 0.000 0.497 165 T N -0.543 113.858 114.554 -0.256 0.000 2.724 165 T HA 0.119 4.468 4.350 -0.001 0.000 0.324 165 T C 1.872 176.507 174.700 -0.109 0.000 1.071 165 T CA 0.353 62.357 62.100 -0.160 0.000 1.061 165 T CB -0.346 68.493 68.868 -0.049 0.000 0.990 165 T HN 1.068 nan 8.240 nan 0.000 0.543 166 T N -2.451 112.067 114.554 -0.060 0.000 2.996 166 T HA -0.109 4.241 4.350 -0.001 0.000 0.271 166 T C 1.637 176.304 174.700 -0.056 0.000 1.126 166 T CA 1.323 63.410 62.100 -0.022 0.000 1.103 166 T CB -1.123 67.725 68.868 -0.033 0.000 0.870 166 T HN 0.922 nan 8.240 nan 0.000 0.528 167 T N -3.279 111.252 114.554 -0.038 0.000 3.023 167 T HA 0.544 4.893 4.350 -0.001 0.000 0.253 167 T C 1.653 176.341 174.700 -0.020 0.000 1.038 167 T CA 0.331 62.401 62.100 -0.049 0.000 0.962 167 T CB 0.154 69.001 68.868 -0.035 0.000 1.018 167 T HN 0.905 nan 8.240 nan 0.000 0.521 168 G N 1.164 109.981 108.800 0.028 0.000 2.138 168 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.193 168 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.193 168 G C -0.439 174.457 174.900 -0.007 0.000 0.998 168 G CA -0.154 44.975 45.100 0.047 0.000 0.668 168 G HN 0.574 nan 8.290 nan 0.000 0.516 169 D N 1.138 121.525 120.400 -0.023 0.000 2.316 169 D HA 0.402 5.042 4.640 -0.001 0.000 0.245 169 D C 0.958 177.243 176.300 -0.025 0.000 1.171 169 D CA -0.066 53.925 54.000 -0.016 0.000 0.856 169 D CB 1.470 42.268 40.800 -0.004 0.000 1.090 169 D HN 0.065 nan 8.370 nan 0.000 0.476 170 V N 4.720 124.629 119.914 -0.008 0.000 2.529 170 V HA -0.033 4.086 4.120 -0.001 0.000 0.292 170 V C 1.470 177.594 176.094 0.048 0.000 1.028 170 V CA -0.099 62.206 62.300 0.008 0.000 1.074 170 V CB 1.294 33.129 31.823 0.021 0.000 0.958 170 V HN 0.441 nan 8.190 nan 0.000 0.481 171 V N 3.748 123.721 119.914 0.099 0.000 2.743 171 V HA 0.226 4.345 4.120 -0.001 0.000 0.237 171 V C 0.426 176.598 176.094 0.130 0.000 1.113 171 V CA 1.050 63.435 62.300 0.142 0.000 1.141 171 V CB -0.048 31.936 31.823 0.269 0.000 0.873 171 V HN 1.062 nan 8.190 nan 0.000 0.486 172 N N -0.996 117.804 118.700 0.165 0.000 3.020 172 N HA 0.231 4.970 4.740 -0.001 0.000 0.248 172 N C -0.711 174.901 175.510 0.170 0.000 1.480 172 N CA -0.685 52.446 53.050 0.136 0.000 0.874 172 N CB 1.137 39.677 38.487 0.087 0.000 1.433 172 N HN 0.030 nan 8.380 nan 0.000 0.530 173 E N -1.002 119.312 120.200 0.190 0.000 2.499 173 E HA 0.221 4.571 4.350 -0.001 0.000 0.199 173 E C 0.057 176.869 176.600 0.354 0.000 1.016 173 E CA -0.285 56.258 56.400 0.238 0.000 0.933 173 E CB -0.076 29.768 29.700 0.240 0.000 1.050 173 E HN 0.390 nan 8.360 nan 0.000 0.462 174 N N 1.211 120.072 118.700 0.269 0.000 2.205 174 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 174 N C -1.210 174.528 175.510 0.380 0.000 1.015 174 N CA 0.966 54.180 53.050 0.274 0.000 0.862 174 N CB -1.156 37.356 38.487 0.041 0.000 0.986 174 N HN 0.255 nan 8.380 nan 0.000 0.429 175 P HA 0.003 nan 4.420 nan 0.000 0.234 175 P C 0.276 177.718 177.300 0.237 0.000 1.167 175 P CA 0.899 64.129 63.100 0.217 0.000 0.763 175 P CB 0.041 31.822 31.700 0.135 0.000 0.835 176 E N -2.471 117.906 120.200 0.297 0.000 2.463 176 E HA 0.022 4.371 4.350 -0.001 0.000 0.193 176 E C -0.230 176.560 176.600 0.316 0.000 1.041 176 E CA -0.240 56.347 56.400 0.311 0.000 0.879 176 E CB 0.072 29.907 29.700 0.225 0.000 0.997 176 E HN 0.283 nan 8.360 nan 0.000 0.478 177 W N 0.620 122.041 121.300 0.203 0.000 2.375 177 W HA 0.368 5.028 4.660 -0.000 0.000 0.336 177 W C -0.098 176.318 176.519 -0.171 0.000 1.160 177 W CA -0.412 56.947 57.345 0.023 0.000 1.266 177 W CB 0.904 30.326 29.460 -0.064 0.000 1.195 177 W HN -0.332 nan 8.180 nan 0.000 0.599 178 V N 2.643 122.422 119.914 -0.225 0.000 2.656 178 V HA 0.378 4.497 4.120 -0.001 0.000 0.307 178 V C -0.532 175.251 176.094 -0.519 0.000 1.051 178 V CA -1.454 60.495 62.300 -0.585 0.000 0.893 178 V CB 1.851 32.955 31.823 -1.197 0.000 0.999 178 V HN 0.291 nan 8.190 nan 0.000 0.426 179 K N 2.506 122.525 120.400 -0.635 0.000 2.130 179 K HA 0.704 5.023 4.320 -0.001 0.000 0.268 179 K C -0.984 175.265 176.600 -0.585 0.000 0.983 179 K CA -0.348 55.572 56.287 -0.611 0.000 0.893 179 K CB 1.820 33.931 32.500 -0.648 0.000 1.066 179 K HN 0.423 nan 8.250 nan 0.000 0.450 180 V N 3.329 122.896 119.914 -0.580 0.000 2.378 180 V HA 0.373 4.492 4.120 -0.001 0.000 0.288 180 V C -0.836 174.981 176.094 -0.463 0.000 1.016 180 V CA -0.963 60.945 62.300 -0.654 0.000 0.840 180 V CB 1.556 32.975 31.823 -0.673 0.000 0.994 180 V HN 0.424 nan 8.190 nan 0.000 0.431 181 V N 4.024 123.698 119.914 -0.400 0.000 2.417 181 V HA 0.706 4.825 4.120 -0.001 0.000 0.291 181 V C 0.880 176.949 176.094 -0.041 0.000 1.024 181 V CA -0.336 61.805 62.300 -0.265 0.000 0.861 181 V CB 1.612 33.263 31.823 -0.286 0.000 0.985 181 V HN 0.907 nan 8.190 nan 0.000 0.436 182 G N 2.319 111.135 108.800 0.026 0.000 2.599 182 G HA2 0.250 4.209 3.960 -0.001 0.000 0.264 182 G HA3 0.250 4.209 3.960 -0.001 0.000 0.264 182 G C 0.374 175.563 174.900 0.482 0.000 1.200 182 G CA -0.105 45.123 45.100 0.212 0.000 0.896 182 G HN 0.965 nan 8.290 nan 0.000 0.536 183 Y N -1.725 118.856 120.300 0.470 0.000 2.571 183 Y HA 0.216 4.766 4.550 -0.001 0.000 0.294 183 Y C 1.941 178.131 175.900 0.484 0.000 1.141 183 Y CA 0.865 59.238 58.100 0.455 0.000 1.308 183 Y CB 0.107 38.676 38.460 0.183 0.000 1.002 183 Y HN 0.332 nan 8.280 nan 0.000 0.551 184 K N 0.346 120.695 120.400 -0.084 0.000 2.372 184 K HA 0.362 4.682 4.320 -0.001 0.000 0.200 184 K C 1.000 177.656 176.600 0.093 0.000 1.022 184 K CA 0.432 56.748 56.287 0.048 0.000 1.125 184 K CB 0.601 32.988 32.500 -0.188 0.000 0.855 184 K HN 0.522 nan 8.250 nan 0.000 0.524 185 G N 1.640 110.454 108.800 0.023 0.000 2.154 185 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.186 185 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.186 185 G C 0.035 174.714 174.900 -0.369 0.000 1.000 185 G CA 0.088 44.901 45.100 -0.477 0.000 0.664 185 G HN 0.316 nan 8.290 nan 0.000 0.513 186 S N -0.574 114.997 115.700 -0.214 0.000 2.562 186 S HA 0.622 5.091 4.470 -0.001 0.000 0.281 186 S C 0.148 174.599 174.600 -0.248 0.000 1.333 186 S CA -0.072 58.008 58.200 -0.199 0.000 1.052 186 S CB 2.429 65.547 63.200 -0.137 0.000 0.884 186 S HN 1.104 nan 8.310 nan 0.000 0.506 187 V N 3.077 122.832 119.914 -0.266 0.000 2.487 187 V HA 0.486 4.605 4.120 -0.001 0.000 0.298 187 V C -0.494 175.385 176.094 -0.358 0.000 1.028 187 V CA -0.784 61.297 62.300 -0.365 0.000 0.860 187 V CB 1.721 33.292 31.823 -0.420 0.000 0.991 187 V HN 0.935 nan 8.190 nan 0.000 0.427 188 D N 1.800 121.953 120.400 -0.411 0.000 2.340 188 D HA 0.508 5.148 4.640 -0.001 0.000 0.240 188 D C -0.871 175.133 176.300 -0.494 0.000 1.001 188 D CA -0.421 53.389 54.000 -0.318 0.000 0.888 188 D CB 1.853 42.549 40.800 -0.173 0.000 1.310 188 D HN 0.560 nan 8.370 nan 0.000 0.474 189 H N 0.991 120.016 119.070 -0.074 0.000 2.589 189 H HA 0.346 4.901 4.556 -0.001 0.000 0.335 189 H C -0.460 175.006 175.328 0.229 0.000 1.019 189 H CA -0.328 55.721 56.048 0.001 0.000 1.213 189 H CB 1.939 31.662 29.762 -0.066 0.000 1.472 189 H HN 0.289 nan 8.280 nan 0.000 0.508 190 E N 1.990 122.350 120.200 0.265 0.000 2.199 190 E HA 0.109 4.458 4.350 -0.001 0.000 0.269 190 E C -0.373 176.118 176.600 -0.181 0.000 0.899 190 E CA -0.985 55.493 56.400 0.129 0.000 0.772 190 E CB 2.306 32.102 29.700 0.160 0.000 1.155 190 E HN 0.381 nan 8.360 nan 0.000 0.408 191 N N 2.564 120.899 118.700 -0.609 0.000 2.420 191 N HA 0.048 4.787 4.740 -0.001 0.000 0.249 191 N C -0.781 174.518 175.510 -0.353 0.000 1.033 191 N CA -0.138 52.200 53.050 -1.188 0.000 0.944 191 N CB 0.352 38.111 38.487 -1.214 0.000 1.113 191 N HN 0.548 nan 8.380 nan 0.000 0.502 192 W N 3.625 124.593 121.300 -0.552 0.000 3.102 192 W HA 0.255 4.914 4.660 -0.001 0.000 0.401 192 W C 1.523 177.857 176.519 -0.307 0.000 1.070 192 W CA -0.429 56.638 57.345 -0.462 0.000 1.921 192 W CB -0.426 28.709 29.460 -0.542 0.000 1.118 192 W HN 0.366 nan 8.180 nan 0.000 0.647 193 V N -0.020 119.857 119.914 -0.063 0.000 2.278 193 V HA -0.371 3.748 4.120 -0.001 0.000 0.251 193 V C 2.439 178.499 176.094 -0.055 0.000 1.062 193 V CA 2.565 64.872 62.300 0.012 0.000 1.038 193 V CB -1.146 30.654 31.823 -0.039 0.000 0.646 193 V HN 0.256 nan 8.190 nan 0.000 0.447 194 S N -0.357 115.244 115.700 -0.164 0.000 2.382 194 S HA -0.222 4.247 4.470 -0.001 0.000 0.228 194 S C 1.793 176.220 174.600 -0.289 0.000 1.027 194 S CA 2.154 60.244 58.200 -0.183 0.000 0.991 194 S CB -0.603 62.483 63.200 -0.189 0.000 0.823 194 S HN 0.763 nan 8.310 nan 0.000 0.469 195 N N -0.928 117.430 118.700 -0.570 0.000 2.084 195 N HA -0.105 4.635 4.740 -0.001 0.000 0.190 195 N C 1.487 176.609 175.510 -0.647 0.000 1.030 195 N CA 1.659 54.102 53.050 -1.011 0.000 0.849 195 N CB -0.295 36.903 38.487 -2.148 0.000 1.012 195 N HN 0.398 nan 8.380 nan 0.000 0.423 196 Y N 1.554 121.649 120.300 -0.341 0.000 2.224 196 Y HA -0.074 4.475 4.550 -0.001 0.000 0.289 196 Y C 2.115 177.967 175.900 -0.080 0.000 1.146 196 Y CA 0.804 58.801 58.100 -0.173 0.000 1.182 196 Y CB -0.410 38.033 38.460 -0.028 0.000 0.983 196 Y HN 0.100 nan 8.280 nan 0.000 0.524 197 N N -0.215 118.529 118.700 0.073 0.000 2.166 197 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 197 N C 2.011 177.533 175.510 0.019 0.000 1.019 197 N CA 1.276 54.354 53.050 0.048 0.000 0.856 197 N CB -0.598 37.899 38.487 0.017 0.000 0.993 197 N HN 0.359 nan 8.380 nan 0.000 0.426 198 A N 0.979 123.783 122.820 -0.027 0.000 1.930 198 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 198 A C 2.350 179.949 177.584 0.024 0.000 1.175 198 A CA 0.818 52.851 52.037 -0.006 0.000 0.627 198 A CB -0.662 18.331 19.000 -0.010 0.000 0.815 198 A HN 0.207 nan 8.150 nan 0.000 0.443 199 L N -1.108 120.126 121.223 0.019 0.000 2.017 199 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 199 L C 2.818 179.728 176.870 0.067 0.000 1.073 199 L CA 1.849 56.711 54.840 0.037 0.000 0.745 199 L CB -0.454 41.594 42.059 -0.019 0.000 0.894 199 L HN 0.468 nan 8.230 nan 0.000 0.432 200 R N 0.248 120.800 120.500 0.086 0.000 2.073 200 R HA -0.171 4.169 4.340 -0.001 0.000 0.234 200 R C 2.345 178.671 176.300 0.043 0.000 1.134 200 R CA 1.460 57.604 56.100 0.072 0.000 0.952 200 R CB -0.260 30.091 30.300 0.086 0.000 0.850 200 R HN 0.328 nan 8.270 nan 0.000 0.433 201 A N 0.773 123.615 122.820 0.038 0.000 1.902 201 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 201 A C 2.343 179.942 177.584 0.024 0.000 1.181 201 A CA 1.721 53.774 52.037 0.027 0.000 0.623 201 A CB -0.771 18.241 19.000 0.021 0.000 0.818 201 A HN 0.553 nan 8.150 nan 0.000 0.443 202 A N -0.423 122.412 122.820 0.026 0.000 2.019 202 A HA 0.238 4.558 4.320 -0.001 0.000 0.219 202 A C 2.232 179.830 177.584 0.022 0.000 1.164 202 A CA 1.673 53.723 52.037 0.022 0.000 0.644 202 A CB -0.695 18.318 19.000 0.022 0.000 0.805 202 A HN 1.087 nan 8.150 nan 0.000 0.449 203 A N -1.517 121.317 122.820 0.023 0.000 2.238 203 A HA 0.408 4.727 4.320 -0.001 0.000 0.208 203 A C 1.678 179.276 177.584 0.023 0.000 1.177 203 A CA 1.097 53.145 52.037 0.018 0.000 0.804 203 A CB -1.017 17.989 19.000 0.011 0.000 0.823 203 A HN 1.874 nan 8.150 nan 0.000 0.482 204 G N -0.812 108.001 108.800 0.023 0.000 2.182 204 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.248 204 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.248 204 G C -0.105 174.803 174.900 0.013 0.000 1.042 204 G CA 0.395 45.508 45.100 0.021 0.000 0.775 204 G HN 0.503 nan 8.290 nan 0.000 0.501 205 I N 0.194 120.770 120.570 0.010 0.000 2.406 205 I HA 0.427 4.597 4.170 -0.001 0.000 0.290 205 I C -0.052 176.075 176.117 0.016 0.000 0.999 205 I CA -0.879 60.423 61.300 0.003 0.000 1.124 205 I CB 1.723 39.713 38.000 -0.016 0.000 1.289 205 I HN -0.034 nan 8.210 nan 0.000 0.441 206 Q N 6.108 125.919 119.800 0.018 0.000 2.301 206 Q HA 0.519 4.858 4.340 -0.001 0.000 0.267 206 Q C -2.459 173.565 176.000 0.039 0.000 1.035 206 Q CA -2.044 53.775 55.803 0.027 0.000 0.856 206 Q CB 1.953 30.704 28.738 0.022 0.000 1.337 206 Q HN 0.244 nan 8.270 nan 0.000 0.450 207 P HA 0.021 nan 4.420 nan 0.000 0.267 207 P C -1.837 175.495 177.300 0.053 0.000 1.200 207 P CA -0.558 62.579 63.100 0.061 0.000 0.772 207 P CB 0.095 31.826 31.700 0.052 0.000 0.855 208 P HA 0.114 nan 4.420 nan 0.000 0.256 208 P C 0.640 178.038 177.300 0.163 0.000 1.384 208 P CA 0.136 63.295 63.100 0.098 0.000 0.879 208 P CB 0.121 31.872 31.700 0.085 0.000 1.403 209 G N 0.673 109.545 108.800 0.121 0.000 2.667 209 G HA2 0.377 4.337 3.960 -0.001 0.000 0.250 209 G HA3 0.377 4.337 3.960 -0.001 0.000 0.250 209 G C -0.864 174.141 174.900 0.174 0.000 1.212 209 G CA -0.197 44.967 45.100 0.107 0.000 0.874 209 G HN 0.316 nan 8.290 nan 0.000 0.561 210 Y N -2.480 117.840 120.300 0.034 0.000 2.656 210 Y HA 0.711 5.261 4.550 -0.000 0.000 0.334 210 Y C -1.256 174.646 175.900 0.004 0.000 1.179 210 Y CA -1.649 56.465 58.100 0.022 0.000 1.050 210 Y CB 1.151 39.626 38.460 0.025 0.000 1.308 210 Y HN 0.462 nan 8.280 nan 0.000 0.456 211 L N 2.902 124.187 121.223 0.105 0.000 2.342 211 L HA 0.651 4.991 4.340 -0.001 0.000 0.271 211 L C -0.839 176.066 176.870 0.059 0.000 1.008 211 L CA -1.041 53.781 54.840 -0.030 0.000 0.818 211 L CB 2.259 44.223 42.059 -0.158 0.000 1.296 211 L HN 0.639 nan 8.230 nan 0.000 0.427 212 I N 1.520 122.093 120.570 0.005 0.000 2.433 212 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 212 I C -0.660 175.405 176.117 -0.087 0.000 1.001 212 I CA -0.580 60.731 61.300 0.019 0.000 1.119 212 I CB 1.433 39.521 38.000 0.147 0.000 1.289 212 I HN 0.470 nan 8.210 nan 0.000 0.438 213 H N 5.866 125.058 119.070 0.205 0.000 2.466 213 H HA 0.354 4.909 4.556 -0.001 0.000 0.338 213 H C -0.450 175.100 175.328 0.370 0.000 1.091 213 H CA -0.339 55.888 56.048 0.298 0.000 1.207 213 H CB 2.202 32.177 29.762 0.355 0.000 1.466 213 H HN 0.630 nan 8.280 nan 0.000 0.493 214 E N 1.378 121.859 120.200 0.468 0.000 2.714 214 E HA 0.120 4.469 4.350 -0.001 0.000 0.219 214 E C -0.480 176.404 176.600 0.473 0.000 0.979 214 E CA -0.208 56.462 56.400 0.451 0.000 1.092 214 E CB 0.857 30.755 29.700 0.329 0.000 1.049 214 E HN 0.587 nan 8.360 nan 0.000 0.487 215 S N -0.320 115.638 115.700 0.431 0.000 2.543 215 S HA 0.810 5.280 4.470 -0.001 0.000 0.274 215 S C -1.105 173.574 174.600 0.133 0.000 1.149 215 S CA -0.705 57.702 58.200 0.346 0.000 0.866 215 S CB 2.204 65.695 63.200 0.487 0.000 1.111 215 S HN 0.076 nan 8.310 nan 0.000 0.457 216 A N 0.729 123.479 122.820 -0.117 0.000 2.594 216 A HA 0.793 5.113 4.320 -0.001 0.000 0.296 216 A C -1.043 176.357 177.584 -0.307 0.000 1.061 216 A CA -0.714 51.088 52.037 -0.392 0.000 0.689 216 A CB 1.001 19.300 19.000 -1.168 0.000 1.280 216 A HN 1.360 nan 8.150 nan 0.000 0.406 217 C N 1.490 120.680 119.300 -0.184 0.000 2.698 217 C HA 0.767 5.227 4.460 -0.001 0.000 0.309 217 C C -0.719 174.353 174.990 0.137 0.000 1.186 217 C CA -0.641 58.324 59.018 -0.089 0.000 1.474 217 C CB 1.450 28.998 27.740 -0.319 0.000 2.020 217 C HN 0.844 nan 8.230 nan 0.000 0.474 218 W N 2.377 123.522 121.300 -0.259 0.000 2.433 218 W HA 0.570 5.229 4.660 -0.001 0.000 0.315 218 W C -0.442 175.939 176.519 -0.230 0.000 1.087 218 W CA -0.005 56.988 57.345 -0.587 0.000 1.205 218 W CB 1.707 30.508 29.460 -1.098 0.000 1.288 218 W HN 0.629 nan 8.180 nan 0.000 0.504 219 S N 4.720 119.739 115.700 -1.135 0.000 2.448 219 S HA 0.095 4.565 4.470 -0.001 0.000 0.320 219 S C 0.648 174.455 174.600 -1.321 0.000 1.071 219 S CA -0.424 57.195 58.200 -0.968 0.000 1.113 219 S CB 0.783 63.588 63.200 -0.657 0.000 0.972 219 S HN 0.519 nan 8.310 nan 0.000 0.465 220 D N 3.690 123.652 120.400 -0.730 0.000 2.144 220 D HA -0.080 4.560 4.640 -0.001 0.000 0.199 220 D C 1.655 177.766 176.300 -0.315 0.000 0.984 220 D CA 1.409 55.226 54.000 -0.305 0.000 0.834 220 D CB -0.097 40.673 40.800 -0.050 0.000 0.955 220 D HN 0.618 nan 8.370 nan 0.000 0.465 221 T N 0.619 114.958 114.554 -0.359 0.000 2.746 221 T HA -0.064 4.285 4.350 -0.001 0.000 0.267 221 T C 1.987 176.517 174.700 -0.283 0.000 1.039 221 T CA 0.741 62.668 62.100 -0.289 0.000 1.142 221 T CB -0.010 68.665 68.868 -0.322 0.000 0.866 221 T HN 0.153 nan 8.240 nan 0.000 0.444 222 L N 0.125 121.126 121.223 -0.370 0.000 2.616 222 L HA 0.222 4.561 4.340 -0.001 0.000 0.229 222 L C 0.377 177.051 176.870 -0.328 0.000 1.110 222 L CA -0.051 54.626 54.840 -0.272 0.000 0.884 222 L CB -0.031 41.929 42.059 -0.164 0.000 1.115 222 L HN 0.100 nan 8.230 nan 0.000 0.481 223 Q N 1.514 120.997 119.800 -0.528 0.000 2.463 223 Q HA -0.165 4.174 4.340 -0.001 0.000 0.299 223 Q C -0.642 174.964 176.000 -0.656 0.000 1.353 223 Q CA 0.921 56.384 55.803 -0.566 0.000 0.828 223 Q CB -1.063 27.597 28.738 -0.130 0.000 1.157 223 Q HN 0.453 nan 8.270 nan 0.000 0.436 224 R N -1.102 118.793 120.500 -1.009 0.000 2.740 224 R HA 0.437 4.777 4.340 -0.001 0.000 0.273 224 R C -0.447 175.429 176.300 -0.706 0.000 0.998 224 R CA -0.601 55.088 56.100 -0.684 0.000 0.900 224 R CB 0.587 30.450 30.300 -0.728 0.000 1.223 224 R HN 0.037 nan 8.270 nan 0.000 0.466 225 W N 1.306 122.430 121.300 -0.293 0.000 2.316 225 W HA 0.412 5.071 4.660 -0.001 0.000 0.321 225 W C -0.134 176.095 176.519 -0.484 0.000 1.203 225 W CA -0.032 57.214 57.345 -0.166 0.000 1.214 225 W CB 0.633 30.065 29.460 -0.047 0.000 1.169 225 W HN 0.313 nan 8.180 nan 0.000 0.561 226 F N 2.488 122.441 119.950 0.006 0.000 2.551 226 F HA 0.574 5.100 4.527 -0.001 0.000 0.316 226 F C -0.679 174.973 175.800 -0.246 0.000 1.089 226 F CA -0.997 57.025 58.000 0.036 0.000 0.915 226 F CB 1.154 40.298 39.000 0.239 0.000 1.186 226 F HN -0.015 nan 8.300 nan 0.000 0.456 227 F N 2.944 123.103 119.950 0.348 0.000 2.565 227 F HA 0.592 5.118 4.527 -0.001 0.000 0.313 227 F C -0.670 175.169 175.800 0.065 0.000 1.091 227 F CA -0.803 57.359 58.000 0.270 0.000 0.915 227 F CB 1.915 41.071 39.000 0.260 0.000 1.208 227 F HN 0.142 nan 8.300 nan 0.000 0.453 228 L N 4.989 126.315 121.223 0.172 0.000 2.495 228 L HA 0.361 4.701 4.340 -0.001 0.000 0.248 228 L C -2.457 174.541 176.870 0.213 0.000 1.229 228 L CA -1.926 52.846 54.840 -0.112 0.000 0.942 228 L CB 1.110 42.691 42.059 -0.796 0.000 1.242 228 L HN 0.257 nan 8.230 nan 0.000 0.484 229 P HA -0.011 nan 4.420 nan 0.000 0.266 229 P C 0.361 177.802 177.300 0.234 0.000 1.195 229 P CA -0.059 63.128 63.100 0.146 0.000 0.768 229 P CB 1.047 32.685 31.700 -0.103 0.000 0.838 230 R N 2.575 123.206 120.500 0.217 0.000 2.115 230 R HA -0.016 4.324 4.340 -0.001 0.000 0.226 230 R C 0.479 176.869 176.300 0.149 0.000 1.100 230 R CA 1.256 57.489 56.100 0.221 0.000 0.980 230 R CB 0.238 30.667 30.300 0.215 0.000 0.875 230 R HN 0.389 nan 8.270 nan 0.000 0.445 231 R N -0.824 119.743 120.500 0.111 0.000 2.698 231 R HA 0.576 4.916 4.340 -0.001 0.000 0.275 231 R C -1.631 174.657 176.300 -0.021 0.000 1.001 231 R CA -0.578 55.577 56.100 0.091 0.000 0.896 231 R CB 2.173 32.608 30.300 0.226 0.000 1.218 231 R HN 0.148 nan 8.270 nan 0.000 0.462 232 A N 0.658 123.410 122.820 -0.112 0.000 2.427 232 A HA 0.665 4.984 4.320 -0.001 0.000 0.298 232 A C -1.085 176.289 177.584 -0.349 0.000 1.036 232 A CA -0.550 51.342 52.037 -0.242 0.000 0.701 232 A CB 2.011 20.941 19.000 -0.116 0.000 1.250 232 A HN 0.526 nan 8.150 nan 0.000 0.412 233 S N 0.391 115.735 115.700 -0.594 0.000 2.540 233 S HA 0.401 4.870 4.470 -0.001 0.000 0.275 233 S C -0.001 174.426 174.600 -0.288 0.000 1.123 233 S CA -0.440 57.490 58.200 -0.451 0.000 0.907 233 S CB 1.515 64.376 63.200 -0.566 0.000 1.081 233 S HN 0.611 nan 8.310 nan 0.000 0.476 234 Q N 1.255 120.975 119.800 -0.134 0.000 2.432 234 Q HA 0.186 4.526 4.340 -0.001 0.000 0.205 234 Q C -0.291 175.699 176.000 -0.016 0.000 0.945 234 Q CA 0.754 56.520 55.803 -0.062 0.000 0.924 234 Q CB 0.109 28.826 28.738 -0.035 0.000 1.016 234 Q HN 0.568 nan 8.270 nan 0.000 0.503 235 E N 0.759 120.958 120.200 -0.002 0.000 2.232 235 E HA 0.248 4.597 4.350 -0.001 0.000 0.264 235 E C -0.637 176.064 176.600 0.169 0.000 0.973 235 E CA -0.718 55.718 56.400 0.060 0.000 0.849 235 E CB 0.778 30.502 29.700 0.040 0.000 1.198 235 E HN 0.054 nan 8.360 nan 0.000 0.407 236 R N 0.341 120.929 120.500 0.148 0.000 2.734 236 R HA 0.077 4.416 4.340 -0.001 0.000 0.266 236 R C -0.522 175.909 176.300 0.219 0.000 1.044 236 R CA -0.324 55.890 56.100 0.191 0.000 1.128 236 R CB -0.177 30.180 30.300 0.096 0.000 1.010 236 R HN 0.535 nan 8.270 nan 0.000 0.461 237 Y N 1.566 121.866 120.300 0.001 0.000 2.526 237 Y HA 0.211 4.760 4.550 -0.001 0.000 0.330 237 Y C -0.316 175.499 175.900 -0.141 0.000 1.156 237 Y CA 0.829 58.782 58.100 -0.245 0.000 1.419 237 Y CB 0.597 38.646 38.460 -0.684 0.000 1.250 237 Y HN 0.855 nan 8.280 nan 0.000 0.540 238 S N 3.697 118.862 115.700 -0.892 0.000 2.540 238 S HA 0.238 4.707 4.470 -0.001 0.000 0.275 238 S C 0.431 174.419 174.600 -1.019 0.000 1.123 238 S CA -0.605 57.129 58.200 -0.777 0.000 0.907 238 S CB 1.637 64.651 63.200 -0.310 0.000 1.081 238 S HN 0.900 nan 8.310 nan 0.000 0.476 239 E N 1.874 121.644 120.200 -0.715 0.000 2.086 239 E HA -0.252 4.098 4.350 -0.001 0.000 0.200 239 E C 1.769 178.224 176.600 -0.241 0.000 1.012 239 E CA 1.689 57.865 56.400 -0.373 0.000 0.812 239 E CB -0.097 29.526 29.700 -0.128 0.000 0.743 239 E HN 0.710 nan 8.360 nan 0.000 0.453 240 K N 0.147 120.430 120.400 -0.194 0.000 2.002 240 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 240 K C 1.681 178.213 176.600 -0.113 0.000 1.048 240 K CA 1.946 58.161 56.287 -0.119 0.000 0.930 240 K CB -0.061 32.385 32.500 -0.090 0.000 0.714 240 K HN 0.116 nan 8.250 nan 0.000 0.438 241 D N 0.639 120.952 120.400 -0.145 0.000 2.144 241 D HA -0.150 4.489 4.640 -0.001 0.000 0.200 241 D C 1.532 177.796 176.300 -0.061 0.000 0.978 241 D CA 1.125 55.070 54.000 -0.091 0.000 0.833 241 D CB -0.448 40.305 40.800 -0.078 0.000 0.961 241 D HN 0.341 nan 8.370 nan 0.000 0.470 242 D N 0.791 121.122 120.400 -0.116 0.000 2.221 242 D HA -0.152 4.487 4.640 -0.001 0.000 0.204 242 D C 1.604 177.929 176.300 0.041 0.000 0.982 242 D CA 0.797 54.806 54.000 0.015 0.000 0.857 242 D CB 0.057 40.845 40.800 -0.021 0.000 0.934 242 D HN 0.176 nan 8.370 nan 0.000 0.475 243 E N -0.522 119.677 120.200 -0.001 0.000 2.219 243 E HA -0.149 4.200 4.350 -0.001 0.000 0.198 243 E C 1.119 177.735 176.600 0.027 0.000 0.998 243 E CA 0.803 57.214 56.400 0.018 0.000 0.818 243 E CB 0.116 29.816 29.700 0.001 0.000 0.741 243 E HN 0.285 nan 8.360 nan 0.000 0.477 244 R N -0.255 120.254 120.500 0.015 0.000 2.652 244 R HA 0.157 4.496 4.340 -0.001 0.000 0.372 244 R C 0.149 176.452 176.300 0.005 0.000 1.104 244 R CA -0.089 56.015 56.100 0.007 0.000 1.072 244 R CB 0.669 30.964 30.300 -0.008 0.000 1.367 244 R HN -0.168 nan 8.270 nan 0.000 0.577 245 K N 0.886 121.304 120.400 0.028 0.000 2.576 245 K HA 0.156 4.475 4.320 -0.001 0.000 0.209 245 K C 0.512 177.124 176.600 0.019 0.000 1.049 245 K CA -0.123 56.174 56.287 0.016 0.000 1.140 245 K CB 0.965 33.488 32.500 0.038 0.000 0.871 245 K HN 0.248 nan 8.250 nan 0.000 0.479 246 G N 1.003 109.815 108.800 0.021 0.000 2.464 246 G HA2 0.219 4.179 3.960 -0.001 0.000 0.231 246 G HA3 0.219 4.179 3.960 -0.001 0.000 0.231 246 G C -0.242 174.658 174.900 0.000 0.000 1.267 246 G CA 0.025 45.133 45.100 0.014 0.000 0.863 246 G HN 0.299 nan 8.290 nan 0.000 0.559 247 A N 1.584 124.417 122.820 0.021 0.000 2.430 247 A HA 0.724 5.043 4.320 -0.001 0.000 0.300 247 A C 0.408 178.049 177.584 0.094 0.000 1.124 247 A CA -0.598 51.471 52.037 0.053 0.000 0.766 247 A CB 1.496 20.541 19.000 0.076 0.000 1.328 247 A HN 0.921 nan 8.150 nan 0.000 0.424 248 N N 0.579 119.356 118.700 0.127 0.000 2.365 248 N HA 0.185 4.925 4.740 -0.001 0.000 0.257 248 N C -1.085 174.503 175.510 0.130 0.000 1.287 248 N CA -0.110 53.054 53.050 0.190 0.000 0.882 248 N CB -0.191 38.379 38.487 0.137 0.000 1.250 248 N HN 0.467 nan 8.380 nan 0.000 0.507 249 L N 0.701 121.971 121.223 0.079 0.000 2.326 249 L HA 0.444 4.783 4.340 -0.001 0.000 0.278 249 L C -0.431 176.405 176.870 -0.056 0.000 1.092 249 L CA -1.063 53.734 54.840 -0.072 0.000 0.810 249 L CB 1.265 43.289 42.059 -0.057 0.000 1.153 249 L HN 0.067 nan 8.230 nan 0.000 0.439 250 L N 4.547 125.707 121.223 -0.106 0.000 2.305 250 L HA 0.562 4.901 4.340 -0.001 0.000 0.284 250 L C -1.001 175.889 176.870 0.035 0.000 1.013 250 L CA -0.123 54.685 54.840 -0.052 0.000 0.819 250 L CB 1.416 43.441 42.059 -0.056 0.000 1.227 250 L HN 0.363 nan 8.230 nan 0.000 0.417 251 L N 4.135 125.442 121.223 0.141 0.000 2.322 251 L HA 0.676 5.016 4.340 -0.001 0.000 0.281 251 L C 0.032 176.993 176.870 0.150 0.000 1.014 251 L CA -0.112 54.822 54.840 0.157 0.000 0.815 251 L CB 1.927 44.120 42.059 0.223 0.000 1.247 251 L HN 0.656 nan 8.230 nan 0.000 0.421 252 S N 2.184 117.863 115.700 -0.035 0.000 2.502 252 S HA 0.922 5.392 4.470 -0.001 0.000 0.304 252 S C -0.820 173.624 174.600 -0.259 0.000 1.097 252 S CA -0.341 57.625 58.200 -0.389 0.000 1.045 252 S CB 1.292 64.227 63.200 -0.443 0.000 1.019 252 S HN 0.771 nan 8.310 nan 0.000 0.481 253 A N 3.300 125.947 122.820 -0.288 0.000 2.386 253 A HA 0.777 5.096 4.320 -0.001 0.000 0.311 253 A C 0.190 177.581 177.584 -0.322 0.000 1.068 253 A CA -0.698 51.151 52.037 -0.312 0.000 0.743 253 A CB 1.354 20.015 19.000 -0.564 0.000 1.258 253 A HN 1.312 nan 8.150 nan 0.000 0.429 254 S N 2.246 117.786 115.700 -0.267 0.000 2.584 254 S HA 0.303 4.772 4.470 -0.001 0.000 0.270 254 S C -1.628 172.890 174.600 -0.137 0.000 1.346 254 S CA -0.442 57.668 58.200 -0.149 0.000 1.018 254 S CB 0.195 63.335 63.200 -0.099 0.000 0.899 254 S HN 0.512 nan 8.310 nan 0.000 0.542 255 P HA -0.094 nan 4.420 nan 0.000 0.222 255 P C 0.540 177.901 177.300 0.101 0.000 1.147 255 P CA 1.346 64.552 63.100 0.177 0.000 0.790 255 P CB -0.293 31.493 31.700 0.143 0.000 0.780 256 D N -1.868 118.556 120.400 0.040 0.000 2.328 256 D HA -0.056 4.583 4.640 -0.001 0.000 0.221 256 D C 0.417 176.804 176.300 0.146 0.000 1.072 256 D CA -0.778 53.273 54.000 0.084 0.000 0.850 256 D CB -1.185 39.637 40.800 0.036 0.000 0.922 256 D HN 0.083 nan 8.370 nan 0.000 0.516 257 F N -0.642 119.246 119.950 -0.104 0.000 3.006 257 F HA -0.202 4.324 4.527 -0.001 0.000 0.289 257 F C 1.824 177.562 175.800 -0.104 0.000 0.772 257 F CA 0.484 58.397 58.000 -0.145 0.000 1.162 257 F CB -1.476 37.347 39.000 -0.295 0.000 1.382 257 F HN 0.293 nan 8.300 nan 0.000 0.406 258 G N -0.801 108.004 108.800 0.009 0.000 2.777 258 G HA2 0.100 4.060 3.960 -0.001 0.000 0.211 258 G HA3 0.100 4.060 3.960 -0.001 0.000 0.211 258 G C -0.209 174.680 174.900 -0.019 0.000 1.149 258 G CA 0.884 45.984 45.100 -0.001 0.000 0.785 258 G HN 0.435 nan 8.290 nan 0.000 0.536 259 D N -0.390 119.982 120.400 -0.047 0.000 2.686 259 D HA 0.492 5.131 4.640 -0.001 0.000 0.249 259 D C -0.858 175.396 176.300 -0.076 0.000 1.260 259 D CA -0.579 53.390 54.000 -0.051 0.000 0.910 259 D CB 1.271 42.038 40.800 -0.054 0.000 1.323 259 D HN -0.043 nan 8.370 nan 0.000 0.561 260 I N 2.780 123.321 120.570 -0.048 0.000 2.466 260 I HA 0.645 4.815 4.170 -0.001 0.000 0.289 260 I C -0.400 175.698 176.117 -0.031 0.000 1.026 260 I CA -0.934 60.338 61.300 -0.047 0.000 1.078 260 I CB 2.119 40.113 38.000 -0.010 0.000 1.249 260 I HN 0.454 nan 8.210 nan 0.000 0.429 261 A N 6.422 129.218 122.820 -0.041 0.000 2.303 261 A HA 0.817 5.137 4.320 -0.001 0.000 0.320 261 A C -0.764 176.817 177.584 -0.004 0.000 1.192 261 A CA -0.520 51.506 52.037 -0.018 0.000 0.821 261 A CB 1.173 20.160 19.000 -0.021 0.000 1.188 261 A HN 0.439 nan 8.150 nan 0.000 0.492 262 V N 2.702 122.616 119.914 -0.001 0.000 2.459 262 V HA 0.704 4.824 4.120 -0.001 0.000 0.295 262 V C 0.339 176.404 176.094 -0.049 0.000 1.029 262 V CA -0.011 62.271 62.300 -0.030 0.000 0.874 262 V CB 1.356 33.156 31.823 -0.039 0.000 0.985 262 V HN 1.175 nan 8.190 nan 0.000 0.438 263 S N 3.110 118.744 115.700 -0.109 0.000 2.732 263 S HA 0.787 5.257 4.470 -0.001 0.000 0.293 263 S C -1.190 173.220 174.600 -0.317 0.000 1.159 263 S CA -0.933 57.219 58.200 -0.080 0.000 0.847 263 S CB 1.944 65.166 63.200 0.037 0.000 1.169 263 S HN 0.703 nan 8.310 nan 0.000 0.501 264 H N -0.589 118.491 119.070 0.017 0.000 2.572 264 H HA 0.681 5.237 4.556 -0.001 0.000 0.359 264 H C -0.744 174.571 175.328 -0.022 0.000 1.134 264 H CA -0.685 55.367 56.048 0.007 0.000 1.187 264 H CB 1.880 31.650 29.762 0.012 0.000 1.597 264 H HN 0.704 nan 8.280 nan 0.000 0.524 265 V N 0.752 120.686 119.914 0.033 0.000 2.409 265 V HA 0.865 4.984 4.120 -0.001 0.000 0.290 265 V C 0.652 176.786 176.094 0.067 0.000 1.017 265 V CA -0.113 62.123 62.300 -0.106 0.000 0.841 265 V CB 0.694 32.154 31.823 -0.605 0.000 1.003 265 V HN 1.186 nan 8.190 nan 0.000 0.426 266 G N 3.461 112.385 108.800 0.207 0.000 2.698 266 G HA2 0.297 4.256 3.960 -0.001 0.000 0.233 266 G HA3 0.297 4.256 3.960 -0.001 0.000 0.233 266 G C 0.178 175.091 174.900 0.023 0.000 1.352 266 G CA 0.184 45.358 45.100 0.123 0.000 0.879 266 G HN 2.296 nan 8.290 nan 0.000 0.567 267 A N -1.232 121.547 122.820 -0.067 0.000 2.279 267 A HA 0.746 5.066 4.320 -0.001 0.000 0.303 267 A C 0.604 178.150 177.584 -0.062 0.000 1.108 267 A CA 0.249 52.246 52.037 -0.066 0.000 0.830 267 A CB 1.210 20.145 19.000 -0.109 0.000 1.106 267 A HN 1.897 nan 8.150 nan 0.000 0.493 268 V N 1.456 121.340 119.914 -0.050 0.000 2.485 268 V HA 0.181 4.301 4.120 -0.001 0.000 0.287 268 V C -0.117 175.907 176.094 -0.117 0.000 1.022 268 V CA 0.190 62.454 62.300 -0.060 0.000 1.067 268 V CB 0.754 32.556 31.823 -0.036 0.000 0.967 268 V HN 0.500 nan 8.190 nan 0.000 0.479 269 V N 8.381 128.200 119.914 -0.158 0.000 2.326 269 V HA 0.239 4.359 4.120 -0.001 0.000 0.281 269 V C -1.502 174.485 176.094 -0.178 0.000 1.015 269 V CA -1.236 60.916 62.300 -0.246 0.000 0.823 269 V CB 1.442 33.008 31.823 -0.429 0.000 1.009 269 V HN 0.709 nan 8.190 nan 0.000 0.436 270 P HA -0.135 nan 4.420 nan 0.000 0.216 270 P C 1.475 178.761 177.300 -0.024 0.000 1.150 270 P CA 1.619 64.680 63.100 -0.066 0.000 0.843 270 P CB 0.171 31.837 31.700 -0.058 0.000 0.787 271 T N -6.315 108.229 114.554 -0.016 0.000 3.086 271 T HA 0.061 4.411 4.350 -0.001 0.000 0.250 271 T C 0.455 175.286 174.700 0.219 0.000 1.074 271 T CA -0.082 62.073 62.100 0.091 0.000 0.988 271 T CB -0.795 68.140 68.868 0.112 0.000 0.988 271 T HN 0.200 nan 8.240 nan 0.000 0.530 272 H N 0.278 119.307 119.070 -0.067 0.000 2.476 272 H HA 0.613 5.169 4.556 -0.001 0.000 0.328 272 H C -0.013 175.249 175.328 -0.110 0.000 1.073 272 H CA -1.169 54.826 56.048 -0.089 0.000 1.229 272 H CB 1.672 31.302 29.762 -0.221 0.000 1.432 272 H HN 0.404 nan 8.280 nan 0.000 0.477 273 G N 2.458 111.291 108.800 0.055 0.000 2.591 273 G HA2 0.374 4.333 3.960 -0.001 0.000 0.306 273 G HA3 0.374 4.333 3.960 -0.001 0.000 0.306 273 G C -1.045 173.895 174.900 0.067 0.000 1.334 273 G CA -0.633 44.483 45.100 0.026 0.000 0.981 273 G HN 0.359 nan 8.290 nan 0.000 0.491 274 F N 1.388 121.440 119.950 0.170 0.000 2.608 274 F HA 0.196 4.723 4.527 -0.001 0.000 0.380 274 F C 1.844 177.776 175.800 0.219 0.000 1.083 274 F CA 0.770 58.892 58.000 0.203 0.000 1.266 274 F CB 1.555 40.669 39.000 0.190 0.000 1.076 274 F HN 0.491 nan 8.300 nan 0.000 0.574 275 S N -0.350 115.611 115.700 0.437 0.000 2.549 275 S HA 0.330 4.800 4.470 -0.001 0.000 0.225 275 S C 0.321 175.126 174.600 0.342 0.000 1.039 275 S CA 0.272 58.675 58.200 0.337 0.000 0.942 275 S CB 0.456 63.806 63.200 0.251 0.000 0.881 275 S HN 0.540 nan 8.310 nan 0.000 0.503 276 S N -0.130 115.801 115.700 0.385 0.000 2.586 276 S HA 0.657 5.126 4.470 -0.001 0.000 0.277 276 S C -1.996 172.831 174.600 0.378 0.000 1.131 276 S CA -0.895 57.494 58.200 0.316 0.000 0.848 276 S CB 0.963 64.290 63.200 0.212 0.000 1.091 276 S HN 0.924 nan 8.310 nan 0.000 0.453 277 F N 0.961 120.932 119.950 0.036 0.000 2.719 277 F HA 0.863 5.390 4.527 -0.000 0.000 0.309 277 F C -1.652 174.076 175.800 -0.121 0.000 1.138 277 F CA -0.898 57.053 58.000 -0.081 0.000 0.943 277 F CB 1.051 39.930 39.000 -0.201 0.000 1.304 277 F HN 0.434 nan 8.300 nan 0.000 0.445 278 K N 1.759 122.078 120.400 -0.135 0.000 2.508 278 K HA 0.443 4.762 4.320 -0.001 0.000 0.260 278 K C -1.678 174.852 176.600 -0.116 0.000 0.949 278 K CA -0.664 55.522 56.287 -0.168 0.000 0.834 278 K CB 2.380 34.969 32.500 0.148 0.000 1.365 278 K HN 0.636 nan 8.250 nan 0.000 0.437 279 F N 1.516 121.462 119.950 -0.007 0.000 2.484 279 F HA 0.229 4.755 4.527 -0.001 0.000 0.360 279 F C 1.312 177.041 175.800 -0.118 0.000 1.101 279 F CA -0.220 57.725 58.000 -0.091 0.000 1.251 279 F CB 0.187 39.075 39.000 -0.188 0.000 1.132 279 F HN 0.209 nan 8.300 nan 0.000 0.570 280 I N 5.381 125.938 120.570 -0.023 0.000 2.533 280 I HA 0.104 4.273 4.170 -0.001 0.000 0.284 280 I C -2.009 173.808 176.117 -0.500 0.000 1.109 280 I CA -1.726 59.334 61.300 -0.399 0.000 1.412 280 I CB 0.396 38.277 38.000 -0.199 0.000 1.396 280 I HN 0.300 nan 8.210 nan 0.000 0.543 281 P HA 0.003 nan 4.420 nan 0.000 0.268 281 P C -0.380 176.770 177.300 -0.250 0.000 1.208 281 P CA 0.195 62.999 63.100 -0.493 0.000 0.777 281 P CB 0.194 31.511 31.700 -0.639 0.000 0.875 282 N N -1.622 117.011 118.700 -0.111 0.000 2.725 282 N HA -0.168 4.572 4.740 -0.001 0.000 0.249 282 N C -0.037 175.443 175.510 -0.050 0.000 1.103 282 N CA 1.126 54.151 53.050 -0.042 0.000 0.707 282 N CB -1.995 36.514 38.487 0.037 0.000 1.043 282 N HN 0.592 nan 8.380 nan 0.000 0.553 283 T N -4.406 110.094 114.554 -0.089 0.000 3.200 283 T HA 0.171 4.520 4.350 -0.001 0.000 0.284 283 T C 0.026 174.662 174.700 -0.106 0.000 1.009 283 T CA -0.058 61.995 62.100 -0.077 0.000 0.907 283 T CB 0.391 69.217 68.868 -0.069 0.000 1.120 283 T HN 0.130 nan 8.240 nan 0.000 0.534 284 D N 2.239 122.560 120.400 -0.132 0.000 2.772 284 D HA -0.140 4.499 4.640 -0.001 0.000 0.233 284 D C -0.302 175.835 176.300 -0.271 0.000 1.143 284 D CA 1.323 55.220 54.000 -0.172 0.000 0.700 284 D CB -1.719 39.008 40.800 -0.123 0.000 1.076 284 D HN 0.568 nan 8.370 nan 0.000 0.430 285 D N -0.814 119.373 120.400 -0.355 0.000 2.701 285 D HA -0.215 4.424 4.640 -0.001 0.000 0.235 285 D C 1.160 177.249 176.300 -0.351 0.000 1.155 285 D CA 0.776 54.394 54.000 -0.636 0.000 0.649 285 D CB -0.484 39.493 40.800 -1.372 0.000 1.050 285 D HN 0.471 nan 8.370 nan 0.000 0.425 286 Q N -0.909 118.811 119.800 -0.132 0.000 2.319 286 Q HA 0.293 4.632 4.340 -0.001 0.000 0.209 286 Q C 0.935 176.935 176.000 0.000 0.000 0.884 286 Q CA 0.413 56.184 55.803 -0.054 0.000 0.938 286 Q CB 1.251 29.958 28.738 -0.051 0.000 1.098 286 Q HN 0.507 nan 8.270 nan 0.000 0.517 287 I N 0.746 121.325 120.570 0.014 0.000 2.545 287 I HA 0.426 4.596 4.170 -0.001 0.000 0.292 287 I C -0.547 175.519 176.117 -0.084 0.000 1.040 287 I CA -0.771 60.500 61.300 -0.048 0.000 1.068 287 I CB 2.219 40.188 38.000 -0.052 0.000 1.251 287 I HN -0.185 nan 8.210 nan 0.000 0.424 288 I N 5.727 126.089 120.570 -0.347 0.000 2.474 288 I HA 0.415 4.585 4.170 -0.001 0.000 0.294 288 I C -0.631 175.141 176.117 -0.575 0.000 1.005 288 I CA -0.981 60.001 61.300 -0.531 0.000 1.113 288 I CB 2.508 39.989 38.000 -0.865 0.000 1.289 288 I HN 0.233 nan 8.210 nan 0.000 0.436 289 V N 6.130 125.883 119.914 -0.268 0.000 2.435 289 V HA 0.875 4.995 4.120 -0.001 0.000 0.290 289 V C -0.265 175.779 176.094 -0.082 0.000 1.030 289 V CA -0.049 62.153 62.300 -0.163 0.000 0.881 289 V CB 1.394 33.210 31.823 -0.012 0.000 0.983 289 V HN 0.854 nan 8.190 nan 0.000 0.445 290 A N 6.657 129.491 122.820 0.023 0.000 2.498 290 A HA 0.875 5.195 4.320 -0.001 0.000 0.298 290 A C -1.445 176.358 177.584 0.364 0.000 1.075 290 A CA -0.750 51.435 52.037 0.248 0.000 0.714 290 A CB 1.663 20.881 19.000 0.364 0.000 1.299 290 A HN 0.827 nan 8.150 nan 0.000 0.407 291 L N 1.047 122.515 121.223 0.407 0.000 2.334 291 L HA 0.578 4.918 4.340 -0.001 0.000 0.276 291 L C -0.090 177.032 176.870 0.420 0.000 1.014 291 L CA -0.627 54.436 54.840 0.372 0.000 0.815 291 L CB 1.959 44.192 42.059 0.290 0.000 1.268 291 L HN 0.679 nan 8.230 nan 0.000 0.428 292 K N 1.281 121.872 120.400 0.318 0.000 2.316 292 K HA 0.561 4.881 4.320 -0.001 0.000 0.251 292 K C -0.756 175.976 176.600 0.219 0.000 0.934 292 K CA -0.550 55.854 56.287 0.196 0.000 0.802 292 K CB 2.478 34.987 32.500 0.016 0.000 1.171 292 K HN 0.737 nan 8.250 nan 0.000 0.426 293 S N 0.711 116.504 115.700 0.155 0.000 2.664 293 S HA 0.472 4.942 4.470 -0.001 0.000 0.304 293 S C -0.788 173.857 174.600 0.075 0.000 1.099 293 S CA -0.818 57.446 58.200 0.108 0.000 1.003 293 S CB 2.141 65.391 63.200 0.083 0.000 1.092 293 S HN 0.670 nan 8.310 nan 0.000 0.525 294 E N -0.164 120.067 120.200 0.052 0.000 2.275 294 E HA 0.360 4.709 4.350 -0.001 0.000 0.270 294 E C -1.783 174.847 176.600 0.050 0.000 0.882 294 E CA -0.301 56.140 56.400 0.068 0.000 0.758 294 E CB 1.802 31.548 29.700 0.076 0.000 1.195 294 E HN 0.777 nan 8.360 nan 0.000 0.419 295 E N 3.789 124.024 120.200 0.059 0.000 2.518 295 E HA 0.178 4.528 4.350 -0.001 0.000 0.240 295 E C -1.813 174.816 176.600 0.048 0.000 0.996 295 E CA -0.507 55.917 56.400 0.040 0.000 0.768 295 E CB 0.954 30.671 29.700 0.029 0.000 1.329 295 E HN 0.334 nan 8.360 nan 0.000 0.408 296 D N 1.577 122.007 120.400 0.051 0.000 2.481 296 D HA 0.161 4.801 4.640 -0.001 0.000 0.246 296 D C -0.563 175.758 176.300 0.035 0.000 1.109 296 D CA -0.443 53.587 54.000 0.051 0.000 0.845 296 D CB 1.129 41.973 40.800 0.074 0.000 1.160 296 D HN 0.330 nan 8.370 nan 0.000 0.534 297 S N 2.599 118.313 115.700 0.025 0.000 3.491 297 S HA -0.147 4.322 4.470 -0.001 0.000 0.371 297 S C 1.364 175.974 174.600 0.017 0.000 0.980 297 S CA 0.927 59.138 58.200 0.017 0.000 1.204 297 S CB -1.744 61.466 63.200 0.016 0.000 0.915 297 S HN 1.168 nan 8.310 nan 0.000 0.482 298 G N 0.870 109.680 108.800 0.017 0.000 2.205 298 G HA2 -0.424 3.535 3.960 -0.001 0.000 0.269 298 G HA3 -0.424 3.535 3.960 -0.001 0.000 0.269 298 G C 0.062 174.969 174.900 0.012 0.000 0.977 298 G CA 0.842 45.950 45.100 0.013 0.000 0.652 298 G HN 1.172 nan 8.290 nan 0.000 0.539 299 R N -0.312 120.199 120.500 0.019 0.000 2.347 299 R HA 0.546 4.885 4.340 -0.001 0.000 0.304 299 R C -0.746 175.564 176.300 0.017 0.000 1.072 299 R CA -0.464 55.648 56.100 0.019 0.000 0.980 299 R CB 1.209 31.527 30.300 0.030 0.000 0.986 299 R HN 0.134 nan 8.270 nan 0.000 0.448 300 V N 2.946 122.857 119.914 -0.006 0.000 2.604 300 V HA 0.824 4.943 4.120 -0.001 0.000 0.305 300 V C -0.339 175.716 176.094 -0.065 0.000 1.043 300 V CA -0.390 61.892 62.300 -0.029 0.000 0.888 300 V CB 1.436 33.229 31.823 -0.050 0.000 0.995 300 V HN 1.074 nan 8.190 nan 0.000 0.429 301 A N 3.366 126.132 122.820 -0.090 0.000 2.612 301 A HA 0.905 5.225 4.320 -0.001 0.000 0.293 301 A C -0.833 176.587 177.584 -0.273 0.000 1.075 301 A CA -0.536 51.369 52.037 -0.220 0.000 0.680 301 A CB 2.084 20.914 19.000 -0.284 0.000 1.279 301 A HN 0.656 nan 8.150 nan 0.000 0.411 302 S N -0.553 114.908 115.700 -0.397 0.000 2.568 302 S HA 0.851 5.321 4.470 -0.001 0.000 0.293 302 S C -1.584 172.735 174.600 -0.469 0.000 1.089 302 S CA -0.243 57.816 58.200 -0.235 0.000 0.945 302 S CB 1.059 64.293 63.200 0.056 0.000 1.077 302 S HN 0.516 nan 8.310 nan 0.000 0.485 303 Y N 0.501 120.842 120.300 0.068 0.000 2.553 303 Y HA 0.658 5.207 4.550 -0.000 0.000 0.347 303 Y C -0.316 175.691 175.900 0.178 0.000 1.019 303 Y CA -0.858 57.306 58.100 0.106 0.000 1.032 303 Y CB 1.331 39.831 38.460 0.067 0.000 1.284 303 Y HN 0.570 nan 8.280 nan 0.000 0.466 304 I N 4.493 125.287 120.570 0.373 0.000 2.693 304 I HA 0.663 4.833 4.170 -0.001 0.000 0.303 304 I C -1.004 175.327 176.117 0.357 0.000 1.025 304 I CA -1.000 60.506 61.300 0.344 0.000 1.086 304 I CB 1.550 39.755 38.000 0.342 0.000 1.268 304 I HN 0.824 nan 8.210 nan 0.000 0.440 305 M N 5.322 125.128 119.600 0.343 0.000 2.833 305 M HA 0.822 5.301 4.480 -0.001 0.000 0.270 305 M C -2.173 174.253 176.300 0.211 0.000 1.209 305 M CA -0.757 54.771 55.300 0.379 0.000 0.826 305 M CB 2.020 34.985 32.600 0.609 0.000 1.657 305 M HN 0.533 nan 8.290 nan 0.000 0.492 306 A N 1.712 124.618 122.820 0.143 0.000 2.455 306 A HA 0.941 5.261 4.320 -0.001 0.000 0.300 306 A C -1.668 175.799 177.584 -0.195 0.000 1.040 306 A CA -0.589 51.359 52.037 -0.149 0.000 0.697 306 A CB 1.351 20.318 19.000 -0.055 0.000 1.265 306 A HN 1.127 nan 8.150 nan 0.000 0.407 307 F N -0.719 119.055 119.950 -0.294 0.000 2.668 307 F HA 0.780 5.307 4.527 -0.000 0.000 0.309 307 F C 0.259 175.933 175.800 -0.210 0.000 1.117 307 F CA -0.470 57.286 58.000 -0.407 0.000 0.951 307 F CB 0.889 39.354 39.000 -0.891 0.000 1.323 307 F HN 0.639 nan 8.300 nan 0.000 0.451 308 T N -0.811 113.797 114.554 0.090 0.000 2.788 308 T HA 0.333 4.683 4.350 -0.001 0.000 0.287 308 T C 0.965 175.755 174.700 0.150 0.000 1.007 308 T CA -0.720 61.423 62.100 0.071 0.000 1.005 308 T CB 0.925 69.831 68.868 0.063 0.000 1.012 308 T HN 0.793 nan 8.240 nan 0.000 0.530 309 L N 0.099 121.379 121.223 0.096 0.000 2.191 309 L HA -0.073 4.267 4.340 -0.001 0.000 0.212 309 L C 2.070 179.003 176.870 0.104 0.000 1.103 309 L CA 1.317 56.223 54.840 0.109 0.000 0.769 309 L CB -0.445 41.664 42.059 0.083 0.000 0.908 309 L HN 0.738 nan 8.230 nan 0.000 0.438 310 D N -0.123 120.331 120.400 0.089 0.000 2.349 310 D HA 0.016 4.656 4.640 -0.001 0.000 0.224 310 D C 1.511 177.861 176.300 0.084 0.000 1.029 310 D CA 1.048 55.096 54.000 0.080 0.000 0.879 310 D CB 0.513 41.354 40.800 0.068 0.000 0.906 310 D HN 0.449 nan 8.370 nan 0.000 0.528 311 G N 1.959 110.810 108.800 0.085 0.000 2.141 311 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.231 311 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.231 311 G C 0.359 175.361 174.900 0.171 0.000 0.984 311 G CA -0.241 44.896 45.100 0.063 0.000 0.660 311 G HN 0.342 nan 8.290 nan 0.000 0.525 312 R N 0.093 120.688 120.500 0.159 0.000 2.216 312 R HA 0.561 4.901 4.340 -0.001 0.000 0.332 312 R C -0.208 176.236 176.300 0.240 0.000 1.056 312 R CA -0.641 55.586 56.100 0.213 0.000 0.901 312 R CB -0.055 30.329 30.300 0.140 0.000 1.039 312 R HN 0.063 nan 8.270 nan 0.000 0.456 313 F N 5.218 125.259 119.950 0.152 0.000 2.467 313 F HA 0.085 4.612 4.527 -0.001 0.000 0.362 313 F C 1.162 177.048 175.800 0.144 0.000 1.090 313 F CA -0.274 57.842 58.000 0.193 0.000 1.202 313 F CB 0.956 40.057 39.000 0.168 0.000 1.113 313 F HN 0.452 nan 8.300 nan 0.000 0.541 314 L N 3.611 124.969 121.223 0.225 0.000 2.556 314 L HA 0.248 4.587 4.340 -0.001 0.000 0.226 314 L C -0.540 176.433 176.870 0.173 0.000 1.089 314 L CA 0.122 55.057 54.840 0.158 0.000 0.864 314 L CB 0.364 42.476 42.059 0.089 0.000 1.067 314 L HN 0.409 nan 8.230 nan 0.000 0.477 315 L N 1.728 123.092 121.223 0.234 0.000 2.491 315 L HA 0.568 4.908 4.340 -0.001 0.000 0.267 315 L C -2.683 174.412 176.870 0.376 0.000 0.971 315 L CA -1.690 53.295 54.840 0.242 0.000 0.857 315 L CB 1.856 44.026 42.059 0.184 0.000 1.226 315 L HN -0.280 nan 8.230 nan 0.000 0.408 316 P HA 0.071 nan 4.420 nan 0.000 0.274 316 P C -0.681 176.792 177.300 0.289 0.000 1.246 316 P CA -0.321 62.954 63.100 0.291 0.000 0.795 316 P CB 0.588 32.366 31.700 0.131 0.000 1.006 317 E N 0.297 120.644 120.200 0.245 0.000 2.694 317 E HA 0.027 4.376 4.350 -0.001 0.000 0.250 317 E C -0.751 176.012 176.600 0.272 0.000 0.963 317 E CA 0.642 57.195 56.400 0.256 0.000 0.949 317 E CB -0.135 29.635 29.700 0.116 0.000 0.911 317 E HN 0.293 nan 8.360 nan 0.000 0.500 318 T N 5.634 120.400 114.554 0.354 0.000 2.879 318 T HA 0.173 4.523 4.350 -0.001 0.000 0.290 318 T C -0.540 174.374 174.700 0.356 0.000 0.993 318 T CA -0.759 61.536 62.100 0.324 0.000 0.975 318 T CB 1.224 70.252 68.868 0.267 0.000 0.981 318 T HN 0.411 nan 8.240 nan 0.000 0.439 319 K N 3.195 123.770 120.400 0.292 0.000 2.451 319 K HA 0.185 4.505 4.320 -0.001 0.000 0.280 319 K C 0.957 177.544 176.600 -0.022 0.000 1.020 319 K CA 0.073 56.337 56.287 -0.037 0.000 1.008 319 K CB 0.194 32.643 32.500 -0.085 0.000 0.917 319 K HN 0.724 nan 8.250 nan 0.000 0.478 320 I N 0.165 120.667 120.570 -0.112 0.000 4.227 320 I HA 0.412 4.582 4.170 -0.001 0.000 0.334 320 I C 0.468 176.512 176.117 -0.121 0.000 1.341 320 I CA -0.460 60.763 61.300 -0.129 0.000 1.123 320 I CB 0.989 38.867 38.000 -0.202 0.000 1.097 320 I HN 0.620 nan 8.210 nan 0.000 0.399 321 G N 0.279 109.032 108.800 -0.078 0.000 2.356 321 G HA2 0.289 4.248 3.960 -0.001 0.000 0.294 321 G HA3 0.289 4.248 3.960 -0.001 0.000 0.294 321 G C -0.796 174.031 174.900 -0.121 0.000 1.423 321 G CA -0.278 44.811 45.100 -0.019 0.000 0.806 321 G HN -0.139 nan 8.290 nan 0.000 0.527 322 S N -0.188 115.454 115.700 -0.095 0.000 2.537 322 S HA 0.476 4.945 4.470 -0.001 0.000 0.246 322 S C 0.330 174.851 174.600 -0.132 0.000 1.036 322 S CA 0.253 58.390 58.200 -0.105 0.000 1.041 322 S CB -0.203 62.965 63.200 -0.053 0.000 0.799 322 S HN 1.529 nan 8.310 nan 0.000 0.456 323 V N -2.169 117.602 119.914 -0.238 0.000 3.160 323 V HA 0.610 4.730 4.120 -0.001 0.000 0.310 323 V C -1.120 174.715 176.094 -0.431 0.000 1.181 323 V CA -1.463 60.645 62.300 -0.320 0.000 1.047 323 V CB 1.540 33.135 31.823 -0.381 0.000 1.068 323 V HN -0.009 nan 8.190 nan 0.000 0.441 324 K N 1.605 121.787 120.400 -0.364 0.000 2.316 324 K HA 0.435 4.755 4.320 -0.001 0.000 0.289 324 K C -1.679 174.700 176.600 -0.367 0.000 1.070 324 K CA -0.079 56.048 56.287 -0.266 0.000 0.928 324 K CB 0.582 33.000 32.500 -0.138 0.000 1.039 324 K HN 0.654 nan 8.250 nan 0.000 0.480 325 Y N 1.524 121.783 120.300 -0.068 0.000 2.328 325 Y HA 0.102 4.651 4.550 -0.001 0.000 0.337 325 Y C 1.016 176.920 175.900 0.007 0.000 1.008 325 Y CA -0.371 57.693 58.100 -0.060 0.000 1.129 325 Y CB 1.301 39.724 38.460 -0.062 0.000 1.185 325 Y HN 0.619 nan 8.280 nan 0.000 0.476 326 E N 1.826 122.125 120.200 0.164 0.000 2.562 326 E HA 0.275 4.624 4.350 -0.001 0.000 0.214 326 E C 0.276 176.973 176.600 0.161 0.000 0.979 326 E CA -0.183 56.305 56.400 0.147 0.000 1.002 326 E CB 1.043 30.801 29.700 0.096 0.000 1.048 326 E HN 0.761 nan 8.360 nan 0.000 0.488 327 G N 1.375 110.265 108.800 0.151 0.000 2.731 327 G HA2 0.589 4.548 3.960 -0.001 0.000 0.298 327 G HA3 0.589 4.548 3.960 -0.001 0.000 0.298 327 G C -1.665 173.291 174.900 0.093 0.000 1.424 327 G CA -0.485 44.692 45.100 0.128 0.000 1.029 327 G HN 0.070 nan 8.290 nan 0.000 0.518 328 I N 0.584 121.192 120.570 0.065 0.000 2.647 328 I HA 0.843 5.012 4.170 -0.001 0.000 0.295 328 I C -1.220 174.869 176.117 -0.047 0.000 1.078 328 I CA -0.808 60.489 61.300 -0.004 0.000 1.048 328 I CB 2.417 40.409 38.000 -0.013 0.000 1.239 328 I HN 0.566 nan 8.210 nan 0.000 0.421 329 E N 4.840 124.974 120.200 -0.111 0.000 2.412 329 E HA 0.420 4.769 4.350 -0.001 0.000 0.279 329 E C -1.966 174.489 176.600 -0.241 0.000 0.984 329 E CA -0.529 55.825 56.400 -0.076 0.000 0.788 329 E CB 1.384 31.142 29.700 0.096 0.000 1.277 329 E HN 0.361 nan 8.360 nan 0.000 0.455 330 F N 3.236 123.204 119.950 0.029 0.000 2.413 330 F HA 0.376 4.902 4.527 -0.001 0.000 0.359 330 F C 0.535 176.276 175.800 -0.099 0.000 1.122 330 F CA -0.377 57.574 58.000 -0.082 0.000 1.160 330 F CB 0.165 39.028 39.000 -0.227 0.000 1.146 330 F HN 0.364 nan 8.300 nan 0.000 0.514 331 I N 0.000 120.597 120.570 0.046 0.000 2.984 331 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 331 I CA 0.000 61.309 61.300 0.016 0.000 1.566 331 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494