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 1r8l_1_B DATA FIRST_RESID 11 DATA SEQUENCE GLYVEKVSGL RKDFIKGVDV SSIIALEESG VAFYNESGKK QDIFKTLKEA DATA SEQUENCE GVNYVRVRIW NDPYDANGNG YGGGNNDLEK AIQIGKRATA NGMKLLADFH DATA SEQUENCE YSDFWADPAK QKAPKAWANL NFEDKKTALY QYTKQSLKAM KAAGIDIGMV DATA SEQUENCE QVGNETNGGL AGETDWAKMS QLFNAGSQAV RETDSNILVA LHFTNPETSG DATA SEQUENCE RYAWIAETLH RHHVDYDVFA SSYYPFWHGT LKNLTSVLTS VADTYGKKVM DATA SEQUENCE VAETSYTYTA EDGDGHGNTA PKNGQTLNNP VTVQGQANAV RDVIQAVSDV DATA SEQUENCE GEAGIGVFYW EPAWIPVGPA HRLEKNKALW ETYGSGWATS YAAEYDPEDA DATA SEQUENCE GKWFGGSAVD NQALFDFKGR PLPSLHVFQY VDTGTPF 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 11 G C 0.000 174.818 174.900 -0.137 0.000 0.946 11 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 12 L N 1.291 122.375 121.223 -0.233 0.000 2.307 12 L HA 0.870 5.209 4.340 -0.001 0.000 0.284 12 L C -1.250 175.431 176.870 -0.314 0.000 1.023 12 L CA -1.141 53.632 54.840 -0.112 0.000 0.810 12 L CB 0.884 42.956 42.059 0.023 0.000 1.231 12 L HN 0.302 nan 8.230 nan 0.000 0.423 13 Y N 3.884 124.178 120.300 -0.010 0.000 2.377 13 Y HA 0.728 5.277 4.550 -0.001 0.000 0.339 13 Y C -0.441 175.446 175.900 -0.021 0.000 1.011 13 Y CA -0.872 57.192 58.100 -0.060 0.000 1.093 13 Y CB 2.081 40.500 38.460 -0.068 0.000 1.201 13 Y HN 0.265 nan 8.280 nan 0.000 0.455 14 V N 2.431 122.388 119.914 0.071 0.000 2.610 14 V HA 0.180 4.299 4.120 -0.001 0.000 0.298 14 V C -0.597 175.506 176.094 0.016 0.000 1.067 14 V CA -1.276 61.066 62.300 0.069 0.000 0.894 14 V CB 1.703 33.621 31.823 0.157 0.000 1.015 14 V HN 0.780 nan 8.190 nan 0.000 0.432 15 E N 4.747 124.956 120.200 0.016 0.000 2.290 15 E HA 0.165 4.515 4.350 -0.001 0.000 0.277 15 E C 0.230 176.825 176.600 -0.008 0.000 1.035 15 E CA -0.503 55.897 56.400 -0.001 0.000 0.873 15 E CB 0.740 30.439 29.700 -0.002 0.000 1.029 15 E HN 0.600 nan 8.360 nan 0.000 0.419 16 K N 3.597 123.990 120.400 -0.011 0.000 2.530 16 K HA -0.053 4.267 4.320 -0.001 0.000 0.280 16 K C -0.808 175.777 176.600 -0.024 0.000 1.004 16 K CA -0.097 56.184 56.287 -0.011 0.000 1.071 16 K CB 0.459 32.957 32.500 -0.003 0.000 0.876 16 K HN 0.333 nan 8.250 nan 0.000 0.487 17 V N 5.088 124.976 119.914 -0.043 0.000 2.439 17 V HA -0.027 4.093 4.120 -0.001 0.000 0.271 17 V C 0.300 176.357 176.094 -0.061 0.000 1.040 17 V CA -0.262 61.995 62.300 -0.070 0.000 1.002 17 V CB 0.668 32.414 31.823 -0.129 0.000 1.000 17 V HN 0.867 nan 8.190 nan 0.000 0.477 18 S N 3.831 119.503 115.700 -0.046 0.000 2.488 18 S HA 0.460 4.929 4.470 -0.001 0.000 0.278 18 S C 1.208 175.787 174.600 -0.036 0.000 1.259 18 S CA 0.115 58.296 58.200 -0.032 0.000 1.061 18 S CB 0.758 63.945 63.200 -0.022 0.000 0.910 18 S HN 1.943 nan 8.310 nan 0.000 0.491 19 G N 1.299 110.083 108.800 -0.027 0.000 2.143 19 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.249 19 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.249 19 G C -0.122 174.761 174.900 -0.028 0.000 0.981 19 G CA 0.032 45.121 45.100 -0.018 0.000 0.665 19 G HN 1.016 nan 8.290 nan 0.000 0.528 20 L N 2.298 123.481 121.223 -0.067 0.000 2.513 20 L HA 0.464 4.803 4.340 -0.001 0.000 0.272 20 L C 1.410 178.264 176.870 -0.026 0.000 1.187 20 L CA -0.451 54.318 54.840 -0.118 0.000 0.895 20 L CB 0.262 42.199 42.059 -0.204 0.000 1.147 20 L HN 0.454 nan 8.230 nan 0.000 0.483 21 R N 4.113 124.640 120.500 0.046 0.000 2.594 21 R HA 0.147 4.486 4.340 -0.001 0.000 0.272 21 R C 0.468 176.842 176.300 0.123 0.000 1.074 21 R CA -0.472 55.692 56.100 0.106 0.000 1.105 21 R CB 0.410 30.809 30.300 0.166 0.000 1.008 21 R HN 0.603 nan 8.270 nan 0.000 0.472 22 K N 0.773 121.230 120.400 0.096 0.000 2.147 22 K HA -0.123 4.197 4.320 -0.001 0.000 0.205 22 K C 0.637 177.309 176.600 0.119 0.000 1.049 22 K CA 1.779 58.121 56.287 0.091 0.000 0.936 22 K CB -0.001 32.538 32.500 0.064 0.000 0.722 22 K HN 0.749 nan 8.250 nan 0.000 0.446 23 D N -0.288 120.190 120.400 0.129 0.000 2.395 23 D HA -0.058 4.581 4.640 -0.001 0.000 0.226 23 D C 0.040 176.434 176.300 0.156 0.000 1.146 23 D CA -0.507 53.566 54.000 0.122 0.000 0.830 23 D CB -0.772 40.081 40.800 0.088 0.000 0.958 23 D HN -0.064 nan 8.370 nan 0.000 0.501 24 F N 2.563 122.537 119.950 0.040 0.000 2.578 24 F HA 0.127 4.654 4.527 -0.001 0.000 0.376 24 F C 0.773 176.588 175.800 0.025 0.000 1.085 24 F CA -0.839 57.181 58.000 0.034 0.000 1.260 24 F CB 0.460 39.481 39.000 0.036 0.000 1.095 24 F HN 0.004 nan 8.300 nan 0.000 0.573 25 I N 3.925 124.277 120.570 -0.363 0.000 2.416 25 I HA 0.325 4.494 4.170 -0.001 0.000 0.288 25 I C -1.032 174.925 176.117 -0.265 0.000 1.051 25 I CA -0.491 60.664 61.300 -0.241 0.000 1.375 25 I CB 0.794 38.571 38.000 -0.371 0.000 1.407 25 I HN 0.548 nan 8.210 nan 0.000 0.516 26 K N 6.142 126.476 120.400 -0.109 0.000 2.419 26 K HA 0.562 4.881 4.320 -0.001 0.000 0.244 26 K C 0.013 176.361 176.600 -0.420 0.000 1.045 26 K CA -0.371 55.836 56.287 -0.132 0.000 1.004 26 K CB 1.656 34.156 32.500 -0.001 0.000 1.376 26 K HN 0.911 nan 8.250 nan 0.000 0.460 27 G N 0.764 109.162 108.800 -0.671 0.000 2.537 27 G HA2 0.687 4.647 3.960 -0.001 0.000 0.323 27 G HA3 0.687 4.647 3.960 -0.001 0.000 0.323 27 G C -0.788 174.001 174.900 -0.186 0.000 1.207 27 G CA -0.694 44.008 45.100 -0.664 0.000 0.976 27 G HN 0.321 nan 8.290 nan 0.000 0.487 28 V N -2.232 117.764 119.914 0.137 0.000 3.078 28 V HA 0.753 4.872 4.120 -0.001 0.000 0.311 28 V C -1.653 174.647 176.094 0.344 0.000 1.138 28 V CA -1.150 61.323 62.300 0.289 0.000 1.007 28 V CB 2.347 34.236 31.823 0.110 0.000 1.045 28 V HN 0.601 nan 8.190 nan 0.000 0.432 29 D N 2.271 122.844 120.400 0.289 0.000 2.453 29 D HA 0.445 5.084 4.640 -0.001 0.000 0.238 29 D C 0.162 176.439 176.300 -0.039 0.000 1.088 29 D CA -0.160 53.929 54.000 0.148 0.000 0.854 29 D CB 1.791 42.727 40.800 0.228 0.000 1.076 29 D HN 0.940 nan 8.370 nan 0.000 0.533 30 V N 1.700 121.559 119.914 -0.092 0.000 2.933 30 V HA 0.234 4.353 4.120 -0.001 0.000 0.374 30 V C 1.432 177.384 176.094 -0.236 0.000 1.321 30 V CA -0.412 61.756 62.300 -0.220 0.000 1.290 30 V CB 0.042 31.663 31.823 -0.337 0.000 1.346 30 V HN 0.293 nan 8.190 nan 0.000 0.560 31 S N 2.307 117.866 115.700 -0.235 0.000 2.392 31 S HA -0.215 4.254 4.470 -0.001 0.000 0.232 31 S C 2.087 176.479 174.600 -0.346 0.000 1.041 31 S CA 2.262 60.301 58.200 -0.267 0.000 1.026 31 S CB -0.273 62.759 63.200 -0.280 0.000 0.845 31 S HN 1.054 nan 8.310 nan 0.000 0.465 32 S N 0.806 116.189 115.700 -0.528 0.000 2.607 32 S HA 0.094 4.563 4.470 -0.001 0.000 0.224 32 S C 1.569 175.936 174.600 -0.388 0.000 0.969 32 S CA 0.102 57.924 58.200 -0.629 0.000 0.927 32 S CB -0.458 61.888 63.200 -1.423 0.000 0.772 32 S HN 0.330 nan 8.310 nan 0.000 0.533 33 I N 1.565 121.951 120.570 -0.307 0.000 2.194 33 I HA -0.147 4.022 4.170 -0.001 0.000 0.246 33 I C 1.761 177.813 176.117 -0.109 0.000 1.093 33 I CA 1.137 62.302 61.300 -0.225 0.000 1.355 33 I CB -0.395 37.458 38.000 -0.245 0.000 1.046 33 I HN 0.242 nan 8.210 nan 0.000 0.413 34 I N 0.725 121.242 120.570 -0.088 0.000 2.202 34 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 34 I C 2.548 178.649 176.117 -0.026 0.000 1.091 34 I CA 1.674 62.947 61.300 -0.045 0.000 1.368 34 I CB -1.093 36.882 38.000 -0.041 0.000 1.058 34 I HN 0.277 nan 8.210 nan 0.000 0.410 35 A N 0.024 122.828 122.820 -0.026 0.000 1.902 35 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 35 A C 2.334 179.944 177.584 0.043 0.000 1.181 35 A CA 1.448 53.512 52.037 0.046 0.000 0.623 35 A CB -0.930 18.115 19.000 0.075 0.000 0.818 35 A HN 0.396 nan 8.150 nan 0.000 0.443 36 L N -0.800 120.437 121.223 0.023 0.000 2.046 36 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 36 L C 2.627 179.520 176.870 0.038 0.000 1.077 36 L CA 1.662 56.549 54.840 0.078 0.000 0.747 36 L CB -0.626 41.509 42.059 0.126 0.000 0.896 36 L HN 0.495 nan 8.230 nan 0.000 0.432 37 E N 0.075 120.287 120.200 0.020 0.000 2.077 37 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 37 E C 1.952 178.492 176.600 -0.099 0.000 0.989 37 E CA 1.174 57.572 56.400 -0.003 0.000 0.800 37 E CB -0.014 29.687 29.700 0.001 0.000 0.746 37 E HN 0.540 nan 8.360 nan 0.000 0.452 38 E N 0.226 120.330 120.200 -0.159 0.000 2.338 38 E HA -0.056 4.293 4.350 -0.001 0.000 0.197 38 E C 1.563 177.711 176.600 -0.753 0.000 1.007 38 E CA 0.438 56.624 56.400 -0.356 0.000 0.849 38 E CB 0.145 29.688 29.700 -0.263 0.000 0.774 38 E HN 0.026 nan 8.360 nan 0.000 0.506 39 S N -0.610 114.807 115.700 -0.472 0.000 2.593 39 S HA 0.143 4.613 4.470 -0.001 0.000 0.217 39 S C 1.350 175.838 174.600 -0.186 0.000 0.966 39 S CA 0.491 58.459 58.200 -0.387 0.000 0.914 39 S CB 0.794 63.974 63.200 -0.033 0.000 0.776 39 S HN 0.515 nan 8.310 nan 0.000 0.523 40 G N 0.907 109.610 108.800 -0.162 0.000 2.176 40 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.232 40 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.232 40 G C 0.159 175.030 174.900 -0.049 0.000 0.986 40 G CA -0.092 44.956 45.100 -0.086 0.000 0.643 40 G HN 0.388 nan 8.290 nan 0.000 0.522 41 V N 1.196 121.088 119.914 -0.036 0.000 2.740 41 V HA 0.555 4.674 4.120 -0.001 0.000 0.303 41 V C 0.845 176.886 176.094 -0.088 0.000 1.054 41 V CA 0.683 62.946 62.300 -0.062 0.000 1.106 41 V CB 1.279 33.085 31.823 -0.028 0.000 0.957 41 V HN 1.366 nan 8.190 nan 0.000 0.486 42 A N 4.634 127.327 122.820 -0.212 0.000 2.435 42 A HA 0.918 5.237 4.320 -0.001 0.000 0.304 42 A C -1.260 176.032 177.584 -0.487 0.000 1.064 42 A CA -0.483 51.419 52.037 -0.225 0.000 0.727 42 A CB 1.223 20.086 19.000 -0.228 0.000 1.284 42 A HN 0.554 nan 8.150 nan 0.000 0.415 43 F N 0.274 120.040 119.950 -0.306 0.000 2.522 43 F HA 0.728 5.254 4.527 -0.001 0.000 0.324 43 F C -0.316 175.281 175.800 -0.338 0.000 1.077 43 F CA -0.241 57.639 58.000 -0.201 0.000 0.944 43 F CB 1.631 40.482 39.000 -0.248 0.000 1.175 43 F HN 0.567 nan 8.300 nan 0.000 0.468 44 Y N 0.257 120.711 120.300 0.257 0.000 2.805 44 Y HA 0.477 5.027 4.550 -0.001 0.000 0.321 44 Y C 0.083 176.118 175.900 0.225 0.000 1.203 44 Y CA -1.173 57.040 58.100 0.187 0.000 1.165 44 Y CB 0.818 39.346 38.460 0.115 0.000 1.371 44 Y HN 0.566 nan 8.280 nan 0.000 0.564 45 N N -0.996 117.901 118.700 0.328 0.000 2.966 45 N HA 0.173 4.912 4.740 -0.001 0.000 0.314 45 N C 0.301 175.895 175.510 0.140 0.000 1.397 45 N CA -0.546 52.628 53.050 0.206 0.000 0.776 45 N CB 0.609 39.188 38.487 0.152 0.000 1.576 45 N HN 0.556 nan 8.380 nan 0.000 0.592 46 E N 0.544 120.797 120.200 0.088 0.000 2.068 46 E HA -0.183 4.167 4.350 -0.001 0.000 0.207 46 E C 1.638 178.268 176.600 0.051 0.000 1.032 46 E CA 2.049 58.481 56.400 0.052 0.000 0.839 46 E CB -0.730 29.011 29.700 0.068 0.000 0.758 46 E HN 0.662 nan 8.360 nan 0.000 0.457 47 S N -0.768 114.971 115.700 0.065 0.000 2.419 47 S HA -0.075 4.394 4.470 -0.001 0.000 0.235 47 S C 1.633 176.267 174.600 0.057 0.000 1.019 47 S CA 1.322 59.556 58.200 0.056 0.000 0.982 47 S CB -0.118 63.120 63.200 0.063 0.000 0.789 47 S HN 0.613 nan 8.310 nan 0.000 0.490 48 G N 0.556 109.410 108.800 0.091 0.000 2.184 48 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.206 48 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.206 48 G C -0.143 174.876 174.900 0.198 0.000 0.995 48 G CA -0.314 44.827 45.100 0.067 0.000 0.651 48 G HN 0.440 nan 8.290 nan 0.000 0.511 49 K N 0.651 121.193 120.400 0.238 0.000 2.174 49 K HA 0.429 4.748 4.320 -0.001 0.000 0.275 49 K C 0.518 177.297 176.600 0.298 0.000 1.015 49 K CA -0.616 55.828 56.287 0.262 0.000 0.933 49 K CB 1.235 33.818 32.500 0.139 0.000 1.025 49 K HN 0.135 nan 8.250 nan 0.000 0.463 50 K N 2.655 123.163 120.400 0.180 0.000 2.484 50 K HA -0.096 4.224 4.320 -0.001 0.000 0.280 50 K C -0.512 176.053 176.600 -0.058 0.000 1.013 50 K CA 0.792 56.968 56.287 -0.185 0.000 1.029 50 K CB 0.413 32.806 32.500 -0.177 0.000 0.902 50 K HN 0.509 nan 8.250 nan 0.000 0.481 51 Q N 2.917 122.678 119.800 -0.066 0.000 2.426 51 Q HA 0.081 4.420 4.340 -0.001 0.000 0.278 51 Q C -1.709 174.302 176.000 0.018 0.000 1.007 51 Q CA -0.907 54.902 55.803 0.011 0.000 0.850 51 Q CB 1.472 30.247 28.738 0.063 0.000 1.427 51 Q HN 0.616 nan 8.270 nan 0.000 0.391 52 D N 2.718 123.134 120.400 0.026 0.000 2.487 52 D HA -0.042 4.597 4.640 -0.001 0.000 0.243 52 D C 0.941 177.249 176.300 0.013 0.000 1.154 52 D CA 0.377 54.399 54.000 0.036 0.000 0.876 52 D CB 0.707 41.550 40.800 0.072 0.000 1.161 52 D HN 0.720 nan 8.370 nan 0.000 0.478 53 I N 3.650 124.147 120.570 -0.121 0.000 2.264 53 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 53 I C 1.489 177.443 176.117 -0.271 0.000 1.111 53 I CA 1.171 62.280 61.300 -0.318 0.000 1.382 53 I CB -0.015 37.451 38.000 -0.889 0.000 1.060 53 I HN 0.373 nan 8.210 nan 0.000 0.418 54 F N 1.091 120.961 119.950 -0.133 0.000 2.171 54 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 54 F C 2.523 178.294 175.800 -0.049 0.000 1.090 54 F CA 1.742 59.686 58.000 -0.093 0.000 1.293 54 F CB -0.505 38.436 39.000 -0.099 0.000 1.013 54 F HN 0.001 nan 8.300 nan 0.000 0.486 55 K N -0.055 120.423 120.400 0.129 0.000 2.097 55 K HA -0.132 4.188 4.320 -0.001 0.000 0.205 55 K C 1.900 178.536 176.600 0.060 0.000 1.050 55 K CA 1.730 58.064 56.287 0.079 0.000 0.938 55 K CB -0.230 32.308 32.500 0.064 0.000 0.718 55 K HN 0.149 nan 8.250 nan 0.000 0.442 56 T N 1.777 116.371 114.554 0.066 0.000 2.777 56 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 56 T C 1.631 176.373 174.700 0.070 0.000 1.040 56 T CA 0.845 63.002 62.100 0.095 0.000 1.141 56 T CB -0.084 68.897 68.868 0.188 0.000 0.868 56 T HN 0.055 nan 8.240 nan 0.000 0.444 57 L N 1.154 122.393 121.223 0.028 0.000 2.083 57 L HA 0.015 4.354 4.340 -0.001 0.000 0.209 57 L C 2.364 179.219 176.870 -0.025 0.000 1.083 57 L CA 1.610 56.440 54.840 -0.018 0.000 0.752 57 L CB -0.856 41.135 42.059 -0.114 0.000 0.899 57 L HN 0.110 nan 8.230 nan 0.000 0.433 58 K N 0.472 120.873 120.400 0.001 0.000 2.002 58 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 58 K C 1.906 178.505 176.600 -0.003 0.000 1.048 58 K CA 1.658 57.944 56.287 -0.002 0.000 0.930 58 K CB -0.243 32.268 32.500 0.017 0.000 0.714 58 K HN 0.390 nan 8.250 nan 0.000 0.438 59 E N -0.519 119.688 120.200 0.012 0.000 2.265 59 E HA -0.130 4.219 4.350 -0.001 0.000 0.196 59 E C 1.527 178.126 176.600 -0.001 0.000 0.996 59 E CA 0.879 57.283 56.400 0.007 0.000 0.832 59 E CB -0.109 29.604 29.700 0.021 0.000 0.756 59 E HN 0.447 nan 8.360 nan 0.000 0.491 60 A N 0.135 122.967 122.820 0.020 0.000 2.208 60 A HA 0.267 4.587 4.320 -0.001 0.000 0.209 60 A C 1.805 179.421 177.584 0.054 0.000 1.161 60 A CA 0.827 52.898 52.037 0.055 0.000 0.782 60 A CB -0.068 18.993 19.000 0.102 0.000 0.816 60 A HN 0.338 nan 8.150 nan 0.000 0.477 61 G N -1.851 106.949 108.800 -0.001 0.000 2.179 61 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.220 61 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.220 61 G C 0.167 175.014 174.900 -0.089 0.000 0.990 61 G CA -0.036 45.063 45.100 -0.002 0.000 0.646 61 G HN 0.720 nan 8.290 nan 0.000 0.517 62 V N 1.707 121.498 119.914 -0.204 0.000 2.637 62 V HA 0.381 4.501 4.120 -0.001 0.000 0.296 62 V C 1.067 177.073 176.094 -0.147 0.000 1.046 62 V CA 0.927 63.033 62.300 -0.323 0.000 1.066 62 V CB 1.276 32.882 31.823 -0.362 0.000 0.968 62 V HN 0.654 nan 8.190 nan 0.000 0.483 63 N N 1.922 120.555 118.700 -0.111 0.000 2.160 63 N HA 0.187 4.926 4.740 -0.001 0.000 0.226 63 N C -0.736 174.744 175.510 -0.050 0.000 1.256 63 N CA -0.257 52.760 53.050 -0.055 0.000 0.890 63 N CB 0.388 38.868 38.487 -0.010 0.000 1.116 63 N HN 0.541 nan 8.380 nan 0.000 0.517 64 Y N -0.431 119.798 120.300 -0.119 0.000 2.544 64 Y HA 0.647 5.197 4.550 -0.001 0.000 0.342 64 Y C -1.292 174.652 175.900 0.073 0.000 1.062 64 Y CA -1.050 57.035 58.100 -0.026 0.000 1.023 64 Y CB 2.340 40.731 38.460 -0.116 0.000 1.308 64 Y HN -0.212 nan 8.280 nan 0.000 0.457 65 V N 4.212 124.389 119.914 0.439 0.000 2.686 65 V HA 0.540 4.660 4.120 -0.001 0.000 0.306 65 V C -0.780 175.541 176.094 0.378 0.000 1.065 65 V CA -1.005 61.512 62.300 0.362 0.000 0.894 65 V CB 2.028 33.995 31.823 0.241 0.000 1.004 65 V HN 0.686 nan 8.190 nan 0.000 0.424 66 R N 2.488 123.169 120.500 0.303 0.000 2.532 66 R HA 0.860 5.199 4.340 -0.001 0.000 0.295 66 R C -1.541 174.757 176.300 -0.003 0.000 0.968 66 R CA -0.441 55.682 56.100 0.039 0.000 0.916 66 R CB 1.978 32.155 30.300 -0.204 0.000 1.124 66 R HN 0.548 nan 8.270 nan 0.000 0.463 67 V N 5.210 125.068 119.914 -0.093 0.000 2.668 67 V HA 0.452 4.571 4.120 -0.001 0.000 0.304 67 V C -0.991 174.945 176.094 -0.263 0.000 1.071 67 V CA -0.905 61.299 62.300 -0.160 0.000 0.894 67 V CB 1.745 33.467 31.823 -0.168 0.000 1.008 67 V HN 0.918 nan 8.190 nan 0.000 0.425 68 R N 6.216 126.516 120.500 -0.334 0.000 2.539 68 R HA 0.727 5.067 4.340 -0.001 0.000 0.275 68 R C -0.929 174.932 176.300 -0.731 0.000 1.077 68 R CA -0.515 55.262 56.100 -0.538 0.000 1.097 68 R CB 1.040 30.865 30.300 -0.792 0.000 1.018 68 R HN 0.654 nan 8.270 nan 0.000 0.483 69 I N 1.781 121.912 120.570 -0.732 0.000 2.478 69 I HA 0.335 4.504 4.170 -0.001 0.000 0.287 69 I C -0.735 175.150 176.117 -0.386 0.000 1.042 69 I CA -0.734 60.228 61.300 -0.563 0.000 1.067 69 I CB 1.501 39.167 38.000 -0.557 0.000 1.233 69 I HN 0.447 nan 8.210 nan 0.000 0.431 70 W N 4.203 125.379 121.300 -0.207 0.000 2.570 70 W HA 0.360 5.020 4.660 -0.001 0.000 0.337 70 W C 0.801 177.244 176.519 -0.126 0.000 1.067 70 W CA -0.658 56.576 57.345 -0.186 0.000 1.229 70 W CB 0.926 30.221 29.460 -0.275 0.000 1.355 70 W HN 0.504 nan 8.180 nan 0.000 0.555 71 N N 1.153 119.867 118.700 0.024 0.000 2.028 71 N HA -0.186 4.553 4.740 -0.001 0.000 0.194 71 N C 0.003 175.451 175.510 -0.103 0.000 1.050 71 N CA 1.512 54.450 53.050 -0.187 0.000 0.848 71 N CB -0.050 38.113 38.487 -0.540 0.000 1.038 71 N HN 0.242 nan 8.380 nan 0.000 0.423 72 D N -0.790 119.504 120.400 -0.177 0.000 2.468 72 D HA 0.198 4.838 4.640 -0.001 0.000 0.272 72 D C -2.556 173.494 176.300 -0.416 0.000 1.221 72 D CA -1.918 51.990 54.000 -0.153 0.000 0.860 72 D CB 0.917 41.626 40.800 -0.152 0.000 1.190 72 D HN 0.082 nan 8.370 nan 0.000 0.509 73 P HA 0.063 nan 4.420 nan 0.000 0.269 73 P C -0.984 175.238 177.300 -1.796 0.000 1.601 73 P CA 0.106 62.503 63.100 -1.171 0.000 0.831 73 P CB -0.616 30.648 31.700 -0.726 0.000 1.688 74 Y N -0.384 119.193 120.300 -1.205 0.000 2.581 74 Y HA 0.316 4.865 4.550 -0.001 0.000 0.345 74 Y C 0.763 176.294 175.900 -0.615 0.000 1.036 74 Y CA -1.238 56.340 58.100 -0.870 0.000 1.042 74 Y CB 0.855 39.049 38.460 -0.444 0.000 1.289 74 Y HN -0.142 nan 8.280 nan 0.000 0.471 75 D N 0.270 120.639 120.400 -0.051 0.000 2.447 75 D HA 0.318 4.957 4.640 -0.001 0.000 0.265 75 D C 1.125 177.439 176.300 0.024 0.000 1.250 75 D CA -0.111 53.958 54.000 0.115 0.000 1.046 75 D CB 0.496 41.405 40.800 0.183 0.000 1.095 75 D HN 0.627 nan 8.370 nan 0.000 0.555 76 A N -0.119 122.722 122.820 0.036 0.000 2.024 76 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 76 A C 1.682 179.250 177.584 -0.027 0.000 1.164 76 A CA 1.354 53.392 52.037 0.003 0.000 0.643 76 A CB -0.746 18.262 19.000 0.013 0.000 0.806 76 A HN 0.595 nan 8.150 nan 0.000 0.451 77 N N -1.167 117.518 118.700 -0.027 0.000 2.416 77 N HA 0.102 4.841 4.740 -0.001 0.000 0.177 77 N C 1.157 176.605 175.510 -0.104 0.000 1.036 77 N CA 1.143 54.160 53.050 -0.055 0.000 0.901 77 N CB 0.201 38.665 38.487 -0.038 0.000 0.976 77 N HN 0.696 nan 8.380 nan 0.000 0.444 78 G N 0.843 109.573 108.800 -0.116 0.000 2.143 78 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.175 78 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.175 78 G C -0.542 174.278 174.900 -0.133 0.000 1.004 78 G CA -0.610 44.383 45.100 -0.179 0.000 0.671 78 G HN 0.187 nan 8.290 nan 0.000 0.512 79 N N 1.418 120.013 118.700 -0.176 0.000 2.408 79 N HA 0.478 5.217 4.740 -0.001 0.000 0.257 79 N C 0.915 176.295 175.510 -0.216 0.000 1.064 79 N CA 0.602 53.418 53.050 -0.389 0.000 0.952 79 N CB 1.388 39.257 38.487 -1.031 0.000 1.093 79 N HN 0.488 nan 8.380 nan 0.000 0.490 80 G N 0.967 109.691 108.800 -0.127 0.000 2.414 80 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.236 80 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.236 80 G C 0.629 175.390 174.900 -0.231 0.000 1.293 80 G CA -0.219 44.678 45.100 -0.338 0.000 0.869 80 G HN 0.678 nan 8.290 nan 0.000 0.556 81 Y N 1.800 121.770 120.300 -0.550 0.000 2.571 81 Y HA 0.132 4.681 4.550 -0.001 0.000 0.294 81 Y C 2.068 177.692 175.900 -0.460 0.000 1.141 81 Y CA 0.057 57.724 58.100 -0.722 0.000 1.308 81 Y CB 0.106 37.659 38.460 -1.511 0.000 1.002 81 Y HN 1.002 nan 8.280 nan 0.000 0.551 82 G N -0.461 108.322 108.800 -0.029 0.000 2.512 82 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.210 82 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.210 82 G C 0.516 175.671 174.900 0.425 0.000 1.295 82 G CA -0.554 44.663 45.100 0.194 0.000 0.934 82 G HN 0.802 nan 8.290 nan 0.000 0.554 83 G N -1.298 107.873 108.800 0.618 0.000 2.180 83 G HA2 0.338 4.297 3.960 -0.001 0.000 0.263 83 G HA3 0.338 4.297 3.960 -0.001 0.000 0.263 83 G C 1.805 177.007 174.900 0.504 0.000 0.989 83 G CA 1.254 46.887 45.100 0.888 0.000 0.692 83 G HN 3.083 nan 8.290 nan 0.000 0.526 84 G N -0.694 108.286 108.800 0.299 0.000 2.201 84 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.212 84 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.212 84 G C 0.462 175.396 174.900 0.056 0.000 0.994 84 G CA 0.354 45.488 45.100 0.056 0.000 0.644 84 G HN 1.744 nan 8.290 nan 0.000 0.508 85 N N 0.196 118.975 118.700 0.132 0.000 2.714 85 N HA -0.171 4.568 4.740 -0.001 0.000 0.252 85 N C -0.229 175.266 175.510 -0.024 0.000 1.014 85 N CA 1.492 54.508 53.050 -0.056 0.000 0.735 85 N CB -1.744 36.671 38.487 -0.120 0.000 0.924 85 N HN 0.854 nan 8.380 nan 0.000 0.540 86 N N 1.655 120.368 118.700 0.021 0.000 2.420 86 N HA 0.187 4.926 4.740 -0.001 0.000 0.262 86 N C -0.087 175.364 175.510 -0.098 0.000 1.144 86 N CA -0.137 52.804 53.050 -0.182 0.000 0.952 86 N CB 0.694 38.839 38.487 -0.571 0.000 1.081 86 N HN 0.325 nan 8.380 nan 0.000 0.480 87 D N 0.623 120.994 120.400 -0.048 0.000 2.714 87 D HA 0.137 4.776 4.640 -0.001 0.000 0.278 87 D C 0.699 176.987 176.300 -0.020 0.000 1.102 87 D CA -0.803 53.211 54.000 0.024 0.000 1.108 87 D CB 0.227 41.114 40.800 0.144 0.000 1.444 87 D HN 0.131 nan 8.370 nan 0.000 0.568 88 L N 0.095 121.340 121.223 0.036 0.000 2.079 88 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 88 L C 1.797 178.650 176.870 -0.029 0.000 1.081 88 L CA 1.986 56.824 54.840 -0.003 0.000 0.752 88 L CB -0.750 41.344 42.059 0.058 0.000 0.896 88 L HN 0.506 nan 8.230 nan 0.000 0.433 89 E N -0.534 119.662 120.200 -0.007 0.000 2.031 89 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 89 E C 2.144 178.717 176.600 -0.045 0.000 0.994 89 E CA 1.565 57.952 56.400 -0.022 0.000 0.800 89 E CB -0.174 29.520 29.700 -0.009 0.000 0.752 89 E HN 0.491 nan 8.360 nan 0.000 0.447 90 K N 0.458 120.832 120.400 -0.043 0.000 2.147 90 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 90 K C 2.196 178.734 176.600 -0.104 0.000 1.049 90 K CA 0.934 57.181 56.287 -0.067 0.000 0.936 90 K CB -0.128 32.332 32.500 -0.067 0.000 0.722 90 K HN 0.062 nan 8.250 nan 0.000 0.446 91 A N 1.560 124.306 122.820 -0.124 0.000 1.902 91 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 91 A C 2.095 179.600 177.584 -0.132 0.000 1.181 91 A CA 1.333 53.276 52.037 -0.156 0.000 0.623 91 A CB -0.535 18.345 19.000 -0.200 0.000 0.818 91 A HN 0.177 nan 8.150 nan 0.000 0.443 92 I N -1.056 119.449 120.570 -0.109 0.000 2.286 92 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 92 I C 2.803 178.848 176.117 -0.119 0.000 1.104 92 I CA 1.268 62.507 61.300 -0.101 0.000 1.397 92 I CB -0.443 37.512 38.000 -0.076 0.000 1.072 92 I HN 0.429 nan 8.210 nan 0.000 0.417 93 Q N 0.797 120.529 119.800 -0.113 0.000 2.030 93 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 93 Q C 2.414 178.297 176.000 -0.195 0.000 0.986 93 Q CA 1.751 57.476 55.803 -0.131 0.000 0.843 93 Q CB -0.072 28.607 28.738 -0.100 0.000 0.904 93 Q HN 0.521 nan 8.270 nan 0.000 0.420 94 I N -0.143 120.322 120.570 -0.175 0.000 2.179 94 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 94 I C 2.343 178.286 176.117 -0.290 0.000 1.088 94 I CA 1.133 62.303 61.300 -0.217 0.000 1.357 94 I CB -0.745 37.211 38.000 -0.074 0.000 1.051 94 I HN 0.314 nan 8.210 nan 0.000 0.409 95 G N 1.022 109.708 108.800 -0.190 0.000 2.446 95 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 95 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 95 G C 1.741 176.518 174.900 -0.204 0.000 1.168 95 G CA 0.727 45.727 45.100 -0.167 0.000 0.771 95 G HN 0.316 nan 8.290 nan 0.000 0.551 96 K N 0.056 120.333 120.400 -0.205 0.000 2.032 96 K HA -0.078 4.242 4.320 -0.001 0.000 0.209 96 K C 2.788 179.226 176.600 -0.269 0.000 1.048 96 K CA 1.159 57.328 56.287 -0.196 0.000 0.927 96 K CB -0.178 32.223 32.500 -0.164 0.000 0.712 96 K HN 0.202 nan 8.250 nan 0.000 0.441 97 R N 0.274 120.519 120.500 -0.424 0.000 2.081 97 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 97 R C 2.404 178.344 176.300 -0.600 0.000 1.131 97 R CA 1.265 56.996 56.100 -0.615 0.000 0.960 97 R CB -0.362 29.297 30.300 -1.067 0.000 0.856 97 R HN 0.190 nan 8.270 nan 0.000 0.436 98 A N 0.449 122.927 122.820 -0.569 0.000 1.902 98 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 98 A C 2.167 179.669 177.584 -0.138 0.000 1.181 98 A CA 1.877 53.785 52.037 -0.215 0.000 0.623 98 A CB -0.785 18.171 19.000 -0.073 0.000 0.818 98 A HN 0.263 nan 8.150 nan 0.000 0.443 99 T N 0.370 114.828 114.554 -0.160 0.000 2.746 99 T HA -0.007 4.343 4.350 -0.001 0.000 0.267 99 T C 2.129 176.765 174.700 -0.106 0.000 1.039 99 T CA 1.419 63.445 62.100 -0.122 0.000 1.142 99 T CB -0.428 68.371 68.868 -0.115 0.000 0.866 99 T HN 0.591 nan 8.240 nan 0.000 0.444 100 A N 1.887 124.631 122.820 -0.126 0.000 2.131 100 A HA -0.065 4.255 4.320 -0.001 0.000 0.220 100 A C 1.767 179.311 177.584 -0.068 0.000 1.158 100 A CA 1.025 53.004 52.037 -0.098 0.000 0.665 100 A CB -0.266 18.664 19.000 -0.116 0.000 0.795 100 A HN 0.427 nan 8.150 nan 0.000 0.460 101 N N -0.565 118.099 118.700 -0.060 0.000 2.328 101 N HA 0.212 4.952 4.740 -0.001 0.000 0.247 101 N C 0.665 176.160 175.510 -0.024 0.000 1.165 101 N CA 0.660 53.699 53.050 -0.018 0.000 0.873 101 N CB 0.534 39.044 38.487 0.038 0.000 1.125 101 N HN 0.495 nan 8.380 nan 0.000 0.513 102 G N 1.791 110.563 108.800 -0.047 0.000 2.338 102 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.296 102 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.296 102 G C -0.093 174.762 174.900 -0.074 0.000 1.040 102 G CA 0.330 45.396 45.100 -0.056 0.000 1.004 102 G HN 0.262 nan 8.290 nan 0.000 0.509 103 M N -0.248 119.296 119.600 -0.093 0.000 2.393 103 M HA 0.397 4.877 4.480 -0.001 0.000 0.299 103 M C 0.227 176.391 176.300 -0.227 0.000 1.103 103 M CA -1.020 54.199 55.300 -0.135 0.000 0.910 103 M CB 2.026 34.597 32.600 -0.048 0.000 1.659 103 M HN -0.067 nan 8.290 nan 0.000 0.445 104 K N 1.686 121.805 120.400 -0.469 0.000 2.138 104 K HA 0.537 4.857 4.320 -0.001 0.000 0.251 104 K C -0.893 175.457 176.600 -0.418 0.000 1.015 104 K CA -0.538 55.376 56.287 -0.620 0.000 0.917 104 K CB 1.101 32.824 32.500 -1.295 0.000 1.021 104 K HN 0.533 nan 8.250 nan 0.000 0.485 105 L N 1.141 122.268 121.223 -0.160 0.000 2.342 105 L HA 0.451 4.790 4.340 -0.001 0.000 0.271 105 L C -1.103 175.914 176.870 0.245 0.000 1.008 105 L CA -0.520 54.358 54.840 0.062 0.000 0.818 105 L CB 1.374 43.429 42.059 -0.006 0.000 1.296 105 L HN 0.475 nan 8.230 nan 0.000 0.427 106 L N 4.719 126.082 121.223 0.233 0.000 2.345 106 L HA 0.669 5.009 4.340 -0.001 0.000 0.274 106 L C -0.508 176.335 176.870 -0.046 0.000 0.999 106 L CA -0.631 54.279 54.840 0.117 0.000 0.849 106 L CB 1.324 43.354 42.059 -0.049 0.000 1.220 106 L HN 0.855 nan 8.230 nan 0.000 0.422 107 A N 3.128 125.911 122.820 -0.062 0.000 2.350 107 A HA 0.241 4.560 4.320 -0.001 0.000 0.293 107 A C -0.405 177.021 177.584 -0.262 0.000 1.231 107 A CA -0.343 51.554 52.037 -0.234 0.000 0.883 107 A CB 0.142 19.003 19.000 -0.232 0.000 1.133 107 A HN 0.693 nan 8.150 nan 0.000 0.533 108 D N 3.102 123.306 120.400 -0.327 0.000 2.467 108 D HA 0.392 5.032 4.640 -0.001 0.000 0.220 108 D C -1.077 175.079 176.300 -0.239 0.000 1.103 108 D CA -0.344 53.548 54.000 -0.180 0.000 0.886 108 D CB -0.176 40.571 40.800 -0.087 0.000 1.025 108 D HN 0.251 nan 8.370 nan 0.000 0.514 109 F N 2.571 122.452 119.950 -0.116 0.000 2.445 109 F HA 0.200 4.727 4.527 -0.001 0.000 0.359 109 F C 1.931 177.625 175.800 -0.177 0.000 1.101 109 F CA -0.240 57.578 58.000 -0.304 0.000 1.177 109 F CB 0.956 39.460 39.000 -0.827 0.000 1.110 109 F HN 0.495 nan 8.300 nan 0.000 0.522 110 H N 2.987 122.032 119.070 -0.041 0.000 2.535 110 H HA -0.033 4.522 4.556 -0.001 0.000 0.273 110 H C 0.110 175.610 175.328 0.287 0.000 0.983 110 H CA 0.343 56.490 56.048 0.165 0.000 1.238 110 H CB 0.083 30.023 29.762 0.296 0.000 1.412 110 H HN 0.701 nan 8.280 nan 0.000 0.562 111 Y N 1.045 121.608 120.300 0.438 0.000 3.168 111 Y HA -0.284 4.265 4.550 -0.001 0.000 0.207 111 Y C 0.362 176.328 175.900 0.111 0.000 1.280 111 Y CA 0.402 58.653 58.100 0.252 0.000 1.235 111 Y CB -1.430 37.241 38.460 0.353 0.000 1.370 111 Y HN 0.074 nan 8.280 nan 0.000 0.537 112 S N -1.289 114.550 115.700 0.230 0.000 2.588 112 S HA 0.411 4.880 4.470 -0.001 0.000 0.269 112 S C 0.131 174.763 174.600 0.053 0.000 1.157 112 S CA -0.674 57.641 58.200 0.191 0.000 0.824 112 S CB 1.401 64.813 63.200 0.354 0.000 1.126 112 S HN 0.131 nan 8.310 nan 0.000 0.464 113 D N 0.399 120.694 120.400 -0.175 0.000 2.348 113 D HA 0.311 4.951 4.640 -0.001 0.000 0.211 113 D C -0.217 175.621 176.300 -0.770 0.000 0.998 113 D CA 0.855 54.541 54.000 -0.524 0.000 0.873 113 D CB 0.135 40.432 40.800 -0.838 0.000 0.925 113 D HN 0.268 nan 8.370 nan 0.000 0.524 114 F N -1.065 118.306 119.950 -0.966 0.000 2.754 114 F HA 0.306 4.832 4.527 -0.001 0.000 0.320 114 F C -1.249 174.223 175.800 -0.547 0.000 1.156 114 F CA -2.144 55.033 58.000 -1.372 0.000 0.950 114 F CB 0.276 38.879 39.000 -0.662 0.000 1.388 114 F HN -0.205 nan 8.300 nan 0.000 0.485 115 W N 2.381 123.291 121.300 -0.649 0.000 2.674 115 W HA 0.286 4.946 4.660 -0.001 0.000 0.326 115 W C -0.049 176.679 176.519 0.348 0.000 1.006 115 W CA 0.607 58.045 57.345 0.155 0.000 1.185 115 W CB -0.433 28.981 29.460 -0.076 0.000 1.107 115 W HN 0.570 nan 8.180 nan 0.000 0.550 116 A N 3.792 127.067 122.820 0.759 0.000 2.330 116 A HA 0.688 5.007 4.320 -0.001 0.000 0.313 116 A C -0.697 176.997 177.584 0.184 0.000 1.124 116 A CA -0.573 51.681 52.037 0.362 0.000 0.774 116 A CB 0.880 20.015 19.000 0.225 0.000 1.198 116 A HN 0.598 nan 8.150 nan 0.000 0.465 117 D N 1.499 121.974 120.400 0.125 0.000 2.921 117 D HA 0.482 5.122 4.640 -0.001 0.000 0.329 117 D C -2.707 173.607 176.300 0.023 0.000 1.293 117 D CA -1.185 52.839 54.000 0.040 0.000 0.964 117 D CB 0.121 40.938 40.800 0.029 0.000 1.435 117 D HN 0.042 nan 8.370 nan 0.000 0.548 118 P HA 0.065 nan 4.420 nan 0.000 0.226 118 P C 0.465 177.780 177.300 0.026 0.000 1.146 118 P CA 1.976 65.093 63.100 0.028 0.000 0.773 118 P CB 0.153 31.872 31.700 0.031 0.000 0.772 119 A N -1.857 120.976 122.820 0.022 0.000 2.074 119 A HA 0.170 4.490 4.320 -0.001 0.000 0.200 119 A C 0.725 178.337 177.584 0.047 0.000 1.335 119 A CA 0.361 52.412 52.037 0.023 0.000 0.922 119 A CB 0.246 19.249 19.000 0.005 0.000 0.972 119 A HN 0.040 nan 8.150 nan 0.000 0.475 120 K N 1.270 121.717 120.400 0.078 0.000 2.425 120 K HA 0.455 4.774 4.320 -0.001 0.000 0.259 120 K C -1.092 175.589 176.600 0.136 0.000 0.978 120 K CA -0.317 56.040 56.287 0.117 0.000 0.883 120 K CB 1.274 33.882 32.500 0.180 0.000 1.110 120 K HN 0.041 nan 8.250 nan 0.000 0.436 121 Q N 2.382 122.247 119.800 0.108 0.000 2.366 121 Q HA 0.109 4.448 4.340 -0.001 0.000 0.356 121 Q C -0.890 175.184 176.000 0.123 0.000 0.866 121 Q CA -0.326 55.548 55.803 0.119 0.000 1.109 121 Q CB 1.082 29.855 28.738 0.058 0.000 1.361 121 Q HN 0.408 nan 8.270 nan 0.000 0.404 122 K N 0.717 121.202 120.400 0.141 0.000 2.382 122 K HA 0.385 4.705 4.320 -0.001 0.000 0.275 122 K C -0.124 176.586 176.600 0.183 0.000 1.009 122 K CA 0.081 56.421 56.287 0.088 0.000 0.970 122 K CB 0.704 33.159 32.500 -0.074 0.000 0.934 122 K HN 0.258 nan 8.250 nan 0.000 0.479 123 A N 5.439 128.346 122.820 0.144 0.000 2.351 123 A HA 0.382 4.702 4.320 -0.001 0.000 0.257 123 A C -2.314 175.367 177.584 0.161 0.000 1.087 123 A CA -1.541 50.608 52.037 0.187 0.000 0.798 123 A CB -0.032 19.113 19.000 0.241 0.000 1.033 123 A HN 0.628 nan 8.150 nan 0.000 0.488 124 P HA 0.042 nan 4.420 nan 0.000 0.266 124 P C 0.340 177.622 177.300 -0.030 0.000 1.195 124 P CA 0.100 63.068 63.100 -0.219 0.000 0.768 124 P CB 0.453 31.611 31.700 -0.902 0.000 0.838 125 K N 2.573 123.030 120.400 0.096 0.000 2.127 125 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 125 K C 1.868 178.512 176.600 0.074 0.000 1.047 125 K CA 1.978 58.341 56.287 0.126 0.000 0.927 125 K CB -0.545 32.039 32.500 0.139 0.000 0.716 125 K HN 0.477 nan 8.250 nan 0.000 0.450 126 A N 0.592 123.414 122.820 0.003 0.000 1.972 126 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 126 A C 1.218 178.989 177.584 0.312 0.000 1.169 126 A CA 1.071 53.171 52.037 0.104 0.000 0.635 126 A CB -0.515 18.524 19.000 0.065 0.000 0.810 126 A HN 0.397 nan 8.150 nan 0.000 0.446 127 W N -0.656 120.665 121.300 0.034 0.000 3.290 127 W HA 0.488 5.148 4.660 -0.001 0.000 0.287 127 W C 2.160 178.701 176.519 0.036 0.000 1.288 127 W CA -0.821 56.541 57.345 0.028 0.000 1.725 127 W CB -1.333 28.144 29.460 0.029 0.000 1.103 127 W HN 0.435 nan 8.180 nan 0.000 0.670 128 A N 2.667 125.627 122.820 0.234 0.000 1.887 128 A HA -0.316 4.003 4.320 -0.001 0.000 0.225 128 A C 1.160 178.815 177.584 0.118 0.000 1.464 128 A CA 2.632 54.755 52.037 0.143 0.000 0.717 128 A CB -1.331 17.728 19.000 0.099 0.000 0.848 128 A HN 0.367 nan 8.150 nan 0.000 0.477 129 N N -0.816 117.945 118.700 0.101 0.000 2.990 129 N HA 0.547 5.287 4.740 -0.001 0.000 0.288 129 N C -1.017 174.534 175.510 0.068 0.000 1.624 129 N CA -0.049 53.045 53.050 0.073 0.000 0.961 129 N CB 0.405 38.923 38.487 0.051 0.000 1.259 129 N HN 0.417 nan 8.380 nan 0.000 0.489 130 L N 0.665 121.934 121.223 0.076 0.000 2.346 130 L HA 0.473 4.812 4.340 -0.001 0.000 0.274 130 L C -0.051 176.838 176.870 0.031 0.000 1.007 130 L CA -1.243 53.620 54.840 0.038 0.000 0.818 130 L CB 1.483 43.548 42.059 0.009 0.000 1.284 130 L HN 0.417 nan 8.230 nan 0.000 0.424 131 N N 1.326 120.034 118.700 0.014 0.000 2.508 131 N HA -0.080 4.660 4.740 -0.001 0.000 0.264 131 N C 0.797 176.329 175.510 0.037 0.000 1.216 131 N CA -0.251 52.823 53.050 0.040 0.000 0.943 131 N CB 0.954 39.458 38.487 0.029 0.000 1.113 131 N HN 0.585 nan 8.380 nan 0.000 0.447 132 F N 1.414 121.332 119.950 -0.054 0.000 2.082 132 F HA -0.287 4.239 4.527 -0.001 0.000 0.298 132 F C 1.948 177.690 175.800 -0.098 0.000 1.091 132 F CA 1.998 59.953 58.000 -0.076 0.000 1.230 132 F CB -0.107 38.855 39.000 -0.064 0.000 0.983 132 F HN 0.512 nan 8.300 nan 0.000 0.485 133 E N 0.189 120.283 120.200 -0.177 0.000 2.085 133 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 133 E C 1.990 178.409 176.600 -0.302 0.000 0.994 133 E CA 1.671 57.909 56.400 -0.271 0.000 0.801 133 E CB -0.648 28.999 29.700 -0.090 0.000 0.743 133 E HN 0.512 nan 8.360 nan 0.000 0.453 134 D N 0.039 120.307 120.400 -0.219 0.000 2.234 134 D HA -0.079 4.561 4.640 -0.001 0.000 0.205 134 D C 1.848 177.950 176.300 -0.330 0.000 0.962 134 D CA 0.656 54.528 54.000 -0.213 0.000 0.855 134 D CB -0.025 40.697 40.800 -0.129 0.000 0.951 134 D HN 0.131 nan 8.370 nan 0.000 0.500 135 K N 1.005 121.174 120.400 -0.386 0.000 2.062 135 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 135 K C 1.959 178.155 176.600 -0.673 0.000 1.051 135 K CA 0.766 56.723 56.287 -0.550 0.000 0.941 135 K CB 0.171 32.473 32.500 -0.330 0.000 0.719 135 K HN -0.103 nan 8.250 nan 0.000 0.440 136 K N 0.174 120.180 120.400 -0.657 0.000 2.032 136 K HA -0.167 4.153 4.320 -0.001 0.000 0.209 136 K C 2.078 178.444 176.600 -0.390 0.000 1.048 136 K CA 1.985 57.913 56.287 -0.598 0.000 0.927 136 K CB -0.328 31.735 32.500 -0.727 0.000 0.712 136 K HN 0.160 nan 8.250 nan 0.000 0.441 137 T N -0.456 113.898 114.554 -0.334 0.000 2.915 137 T HA -0.013 4.337 4.350 -0.001 0.000 0.269 137 T C 1.715 176.334 174.700 -0.135 0.000 1.071 137 T CA 1.227 63.218 62.100 -0.181 0.000 1.132 137 T CB -0.150 68.624 68.868 -0.157 0.000 0.878 137 T HN 0.361 nan 8.240 nan 0.000 0.479 138 A N 0.951 123.566 122.820 -0.343 0.000 1.898 138 A HA 0.160 4.479 4.320 -0.001 0.000 0.216 138 A C 2.317 179.697 177.584 -0.340 0.000 1.181 138 A CA 1.349 53.146 52.037 -0.399 0.000 0.620 138 A CB -0.891 17.608 19.000 -0.835 0.000 0.819 138 A HN 0.581 nan 8.150 nan 0.000 0.442 139 L N -1.689 119.182 121.223 -0.586 0.000 2.056 139 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 139 L C 2.495 179.385 176.870 0.032 0.000 1.078 139 L CA 2.025 56.710 54.840 -0.257 0.000 0.749 139 L CB -0.361 41.436 42.059 -0.437 0.000 0.901 139 L HN 0.609 nan 8.230 nan 0.000 0.433 140 Y N -0.207 120.011 120.300 -0.136 0.000 2.200 140 Y HA -0.275 4.275 4.550 -0.001 0.000 0.290 140 Y C 2.625 178.518 175.900 -0.012 0.000 1.137 140 Y CA 1.586 59.643 58.100 -0.071 0.000 1.163 140 Y CB -0.142 38.261 38.460 -0.096 0.000 0.988 140 Y HN 0.217 nan 8.280 nan 0.000 0.518 141 Q N -0.408 119.377 119.800 -0.024 0.000 2.050 141 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 141 Q C 2.174 178.170 176.000 -0.005 0.000 0.980 141 Q CA 2.063 57.826 55.803 -0.065 0.000 0.840 141 Q CB -1.165 27.624 28.738 0.084 0.000 0.898 141 Q HN 0.692 nan 8.270 nan 0.000 0.424 142 Y N 1.883 122.205 120.300 0.036 0.000 2.114 142 Y HA -0.263 4.287 4.550 -0.001 0.000 0.282 142 Y C 2.305 178.202 175.900 -0.006 0.000 1.165 142 Y CA 2.096 60.274 58.100 0.130 0.000 1.148 142 Y CB -0.623 38.075 38.460 0.396 0.000 0.972 142 Y HN 0.093 nan 8.280 nan 0.000 0.504 143 T N 0.190 114.604 114.554 -0.233 0.000 2.708 143 T HA -0.214 4.135 4.350 -0.001 0.000 0.266 143 T C 1.821 176.291 174.700 -0.384 0.000 1.037 143 T CA 1.874 63.648 62.100 -0.544 0.000 1.146 143 T CB -0.335 68.302 68.868 -0.384 0.000 0.865 143 T HN 0.110 nan 8.240 nan 0.000 0.435 144 K N 1.049 121.225 120.400 -0.372 0.000 2.032 144 K HA -0.120 4.200 4.320 -0.001 0.000 0.209 144 K C 2.472 178.956 176.600 -0.194 0.000 1.048 144 K CA 1.371 57.458 56.287 -0.333 0.000 0.927 144 K CB -0.286 31.885 32.500 -0.548 0.000 0.712 144 K HN 0.163 nan 8.250 nan 0.000 0.441 145 Q N 0.064 119.769 119.800 -0.159 0.000 2.016 145 Q HA -0.054 4.286 4.340 -0.001 0.000 0.200 145 Q C 2.377 178.327 176.000 -0.084 0.000 0.978 145 Q CA 1.740 57.495 55.803 -0.080 0.000 0.833 145 Q CB -0.612 28.121 28.738 -0.009 0.000 0.895 145 Q HN 0.279 nan 8.270 nan 0.000 0.427 146 S N 1.163 116.770 115.700 -0.155 0.000 2.365 146 S HA -0.152 4.317 4.470 -0.001 0.000 0.225 146 S C 2.012 176.601 174.600 -0.019 0.000 1.039 146 S CA 1.101 59.239 58.200 -0.104 0.000 1.033 146 S CB -0.265 62.844 63.200 -0.151 0.000 0.887 146 S HN 0.142 nan 8.310 nan 0.000 0.447 147 L N 1.617 122.829 121.223 -0.018 0.000 2.017 147 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 147 L C 2.340 179.201 176.870 -0.015 0.000 1.073 147 L CA 1.716 56.562 54.840 0.011 0.000 0.745 147 L CB -0.786 41.273 42.059 -0.000 0.000 0.894 147 L HN 0.227 nan 8.230 nan 0.000 0.432 148 K N -0.682 119.697 120.400 -0.035 0.000 2.103 148 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 148 K C 2.031 178.618 176.600 -0.023 0.000 1.048 148 K CA 1.348 57.619 56.287 -0.028 0.000 0.930 148 K CB -0.089 32.392 32.500 -0.032 0.000 0.716 148 K HN 0.306 nan 8.250 nan 0.000 0.444 149 A N 1.108 123.913 122.820 -0.024 0.000 1.877 149 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 149 A C 2.130 179.698 177.584 -0.027 0.000 1.186 149 A CA 1.804 53.828 52.037 -0.022 0.000 0.620 149 A CB -0.474 18.514 19.000 -0.019 0.000 0.822 149 A HN 0.336 nan 8.150 nan 0.000 0.443 150 M N -0.862 118.721 119.600 -0.028 0.000 2.159 150 M HA -0.139 4.340 4.480 -0.001 0.000 0.263 150 M C 2.101 178.381 176.300 -0.033 0.000 1.063 150 M CA 1.290 56.568 55.300 -0.036 0.000 1.110 150 M CB -0.371 32.208 32.600 -0.034 0.000 1.374 150 M HN 0.214 nan 8.290 nan 0.000 0.411 151 K N 0.640 121.025 120.400 -0.024 0.000 2.026 151 K HA -0.074 4.245 4.320 -0.001 0.000 0.208 151 K C 2.110 178.694 176.600 -0.025 0.000 1.048 151 K CA 1.646 57.920 56.287 -0.022 0.000 0.929 151 K CB -0.597 31.895 32.500 -0.014 0.000 0.713 151 K HN 0.328 nan 8.250 nan 0.000 0.439 152 A N 1.389 124.194 122.820 -0.024 0.000 1.940 152 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 152 A C 2.246 179.812 177.584 -0.031 0.000 1.176 152 A CA 2.081 54.104 52.037 -0.024 0.000 0.631 152 A CB -0.539 18.448 19.000 -0.022 0.000 0.814 152 A HN 0.327 nan 8.150 nan 0.000 0.446 153 A N -1.529 121.269 122.820 -0.037 0.000 2.239 153 A HA 0.377 4.696 4.320 -0.001 0.000 0.209 153 A C 1.775 179.329 177.584 -0.051 0.000 1.171 153 A CA 1.232 53.242 52.037 -0.046 0.000 0.768 153 A CB -1.219 17.748 19.000 -0.055 0.000 0.790 153 A HN 1.994 nan 8.150 nan 0.000 0.478 154 G N -0.684 108.090 108.800 -0.044 0.000 2.198 154 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.257 154 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.257 154 G C 0.013 174.880 174.900 -0.055 0.000 1.042 154 G CA 0.350 45.423 45.100 -0.045 0.000 0.791 154 G HN 0.511 nan 8.290 nan 0.000 0.502 155 I N 0.321 120.856 120.570 -0.058 0.000 2.428 155 I HA 0.199 4.368 4.170 -0.001 0.000 0.289 155 I C 0.268 176.350 176.117 -0.058 0.000 1.019 155 I CA -0.543 60.716 61.300 -0.069 0.000 1.351 155 I CB 1.092 39.048 38.000 -0.073 0.000 1.412 155 I HN 0.023 nan 8.210 nan 0.000 0.513 156 D N 7.754 128.112 120.400 -0.070 0.000 2.453 156 D HA 0.256 4.895 4.640 -0.001 0.000 0.223 156 D C -0.274 175.988 176.300 -0.062 0.000 1.183 156 D CA -0.171 53.789 54.000 -0.067 0.000 0.933 156 D CB 0.144 40.891 40.800 -0.089 0.000 1.038 156 D HN 0.238 nan 8.370 nan 0.000 0.513 157 I N 2.789 123.344 120.570 -0.025 0.000 2.337 157 I HA 0.268 4.438 4.170 -0.001 0.000 0.291 157 I C 1.633 177.776 176.117 0.042 0.000 1.046 157 I CA -0.308 60.998 61.300 0.010 0.000 1.324 157 I CB 1.786 39.803 38.000 0.028 0.000 1.409 157 I HN 0.449 nan 8.210 nan 0.000 0.494 158 G N 6.244 115.098 108.800 0.090 0.000 2.709 158 G HA2 0.245 4.204 3.960 -0.001 0.000 0.208 158 G HA3 0.245 4.204 3.960 -0.001 0.000 0.208 158 G C 0.259 175.300 174.900 0.234 0.000 1.129 158 G CA 0.041 45.243 45.100 0.170 0.000 0.793 158 G HN 0.490 nan 8.290 nan 0.000 0.524 159 M N 0.477 120.224 119.600 0.245 0.000 2.520 159 M HA 0.598 5.077 4.480 -0.001 0.000 0.283 159 M C -2.140 174.236 176.300 0.127 0.000 1.237 159 M CA -0.564 54.838 55.300 0.171 0.000 0.885 159 M CB 2.834 35.521 32.600 0.145 0.000 1.727 159 M HN -0.180 nan 8.290 nan 0.000 0.468 160 V N 2.564 122.547 119.914 0.116 0.000 2.709 160 V HA 0.431 4.550 4.120 -0.001 0.000 0.308 160 V C -1.046 175.128 176.094 0.133 0.000 1.062 160 V CA -0.639 61.752 62.300 0.152 0.000 0.901 160 V CB 1.970 33.924 31.823 0.219 0.000 1.003 160 V HN 0.855 nan 8.190 nan 0.000 0.425 161 Q N 2.771 122.652 119.800 0.134 0.000 2.325 161 Q HA 0.558 4.897 4.340 -0.001 0.000 0.262 161 Q C -1.295 174.847 176.000 0.237 0.000 0.968 161 Q CA -0.501 55.360 55.803 0.096 0.000 0.877 161 Q CB 1.920 30.653 28.738 -0.008 0.000 1.253 161 Q HN 0.628 nan 8.270 nan 0.000 0.448 162 V N 4.608 124.655 119.914 0.222 0.000 2.221 162 V HA 0.575 4.694 4.120 -0.001 0.000 0.258 162 V C 0.457 176.822 176.094 0.452 0.000 1.179 162 V CA 0.487 63.048 62.300 0.437 0.000 1.022 162 V CB -0.360 31.667 31.823 0.341 0.000 1.228 162 V HN 0.971 nan 8.190 nan 0.000 0.487 163 G N 3.810 112.898 108.800 0.479 0.000 2.570 163 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.686 163 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.686 163 G C -0.954 173.994 174.900 0.079 0.000 1.257 163 G CA -0.597 44.713 45.100 0.349 0.000 0.846 163 G HN 0.766 nan 8.290 nan 0.000 0.627 164 N N 0.490 119.152 118.700 -0.063 0.000 2.504 164 N HA 0.505 5.244 4.740 -0.001 0.000 0.280 164 N C 0.298 175.643 175.510 -0.276 0.000 1.052 164 N CA -0.013 52.938 53.050 -0.165 0.000 0.887 164 N CB 0.836 38.986 38.487 -0.561 0.000 1.323 164 N HN 0.800 nan 8.380 nan 0.000 0.509 165 E N 0.829 120.683 120.200 -0.577 0.000 2.297 165 E HA -0.195 4.154 4.350 -0.001 0.000 0.228 165 E C -0.698 175.769 176.600 -0.222 0.000 1.213 165 E CA 0.892 56.978 56.400 -0.522 0.000 0.712 165 E CB -1.802 27.688 29.700 -0.350 0.000 1.202 165 E HN 0.731 nan 8.360 nan 0.000 0.376 166 T N -2.007 112.392 114.554 -0.258 0.000 4.508 166 T HA 0.180 4.529 4.350 -0.001 0.000 0.232 166 T C 0.767 175.592 174.700 0.209 0.000 1.027 166 T CA -0.328 61.745 62.100 -0.046 0.000 0.999 166 T CB 0.056 68.948 68.868 0.039 0.000 1.402 166 T HN 0.070 nan 8.240 nan 0.000 1.003 167 N N 1.791 120.645 118.700 0.256 0.000 2.270 167 N HA 0.122 4.862 4.740 -0.001 0.000 0.181 167 N C 1.796 177.561 175.510 0.425 0.000 1.016 167 N CA 1.208 54.542 53.050 0.473 0.000 0.870 167 N CB -0.064 38.613 38.487 0.317 0.000 0.979 167 N HN 0.724 nan 8.380 nan 0.000 0.431 168 G N -2.211 106.683 108.800 0.156 0.000 3.581 168 G HA2 0.510 4.469 3.960 -0.001 0.000 0.248 168 G HA3 0.510 4.469 3.960 -0.001 0.000 0.248 168 G C 0.194 175.004 174.900 -0.151 0.000 1.037 168 G CA 0.259 45.388 45.100 0.049 0.000 0.902 168 G HN 0.469 nan 8.290 nan 0.000 0.512 169 G N -0.611 108.081 108.800 -0.180 0.000 2.550 169 G HA2 0.606 4.566 3.960 -0.001 0.000 0.293 169 G HA3 0.606 4.566 3.960 -0.001 0.000 0.293 169 G C -2.530 172.262 174.900 -0.180 0.000 1.402 169 G CA -0.702 44.273 45.100 -0.208 0.000 0.784 169 G HN 0.842 nan 8.290 nan 0.000 0.482 170 L N -0.715 120.418 121.223 -0.151 0.000 2.705 170 L HA 0.653 4.992 4.340 -0.001 0.000 0.260 170 L C 0.525 177.401 176.870 0.010 0.000 0.921 170 L CA 0.942 55.733 54.840 -0.081 0.000 0.948 170 L CB 1.365 43.265 42.059 -0.266 0.000 1.427 170 L HN 2.652 nan 8.230 nan 0.000 0.432 171 A N 3.752 126.658 122.820 0.143 0.000 2.596 171 A HA 0.222 4.541 4.320 -0.001 0.000 0.300 171 A C 1.749 179.438 177.584 0.175 0.000 1.495 171 A CA 1.799 53.978 52.037 0.238 0.000 0.769 171 A CB -2.147 17.085 19.000 0.386 0.000 1.047 171 A HN 2.729 nan 8.150 nan 0.000 0.436 172 G N -2.132 106.730 108.800 0.104 0.000 2.184 172 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.264 172 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.264 172 G C -0.044 174.869 174.900 0.021 0.000 0.975 172 G CA 1.097 46.236 45.100 0.065 0.000 0.642 172 G HN 1.295 nan 8.290 nan 0.000 0.536 173 E N 0.239 120.434 120.200 -0.009 0.000 2.216 173 E HA 0.659 5.009 4.350 -0.001 0.000 0.279 173 E C 1.227 177.733 176.600 -0.156 0.000 0.997 173 E CA 0.283 56.636 56.400 -0.078 0.000 0.817 173 E CB 1.218 30.871 29.700 -0.078 0.000 1.096 173 E HN 0.374 nan 8.360 nan 0.000 0.393 174 T N -0.832 113.624 114.554 -0.164 0.000 3.043 174 T HA 0.174 4.523 4.350 -0.001 0.000 0.272 174 T C 0.069 174.640 174.700 -0.215 0.000 0.990 174 T CA -0.492 61.494 62.100 -0.189 0.000 0.897 174 T CB 0.064 68.874 68.868 -0.096 0.000 1.111 174 T HN 0.254 nan 8.240 nan 0.000 0.529 175 D N 0.217 120.492 120.400 -0.209 0.000 2.313 175 D HA 0.296 4.935 4.640 -0.001 0.000 0.239 175 D C 0.281 176.471 176.300 -0.182 0.000 1.142 175 D CA -0.792 53.125 54.000 -0.138 0.000 0.847 175 D CB 0.543 41.260 40.800 -0.138 0.000 1.082 175 D HN 0.239 nan 8.370 nan 0.000 0.480 176 W N 3.245 124.502 121.300 -0.071 0.000 2.341 176 W HA -0.174 4.486 4.660 -0.001 0.000 0.283 176 W C 2.238 178.532 176.519 -0.376 0.000 1.215 176 W CA 0.976 58.232 57.345 -0.148 0.000 1.211 176 W CB -0.160 29.272 29.460 -0.047 0.000 1.131 176 W HN 0.625 nan 8.180 nan 0.000 0.552 177 A N 0.319 123.065 122.820 -0.124 0.000 1.898 177 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 177 A C 1.934 179.410 177.584 -0.180 0.000 1.181 177 A CA 1.626 53.548 52.037 -0.192 0.000 0.620 177 A CB -0.500 18.501 19.000 0.002 0.000 0.819 177 A HN 0.291 nan 8.150 nan 0.000 0.442 178 K N -0.955 119.284 120.400 -0.268 0.000 2.228 178 K HA 0.108 4.428 4.320 -0.001 0.000 0.202 178 K C 2.015 178.509 176.600 -0.178 0.000 1.051 178 K CA 0.964 57.019 56.287 -0.386 0.000 0.960 178 K CB -0.197 31.766 32.500 -0.895 0.000 0.743 178 K HN 0.471 nan 8.250 nan 0.000 0.458 179 M N 0.606 120.024 119.600 -0.302 0.000 2.086 179 M HA -0.160 4.319 4.480 -0.001 0.000 0.261 179 M C 2.183 178.187 176.300 -0.493 0.000 1.067 179 M CA 1.544 56.542 55.300 -0.503 0.000 1.116 179 M CB -0.288 31.881 32.600 -0.717 0.000 1.348 179 M HN 0.020 nan 8.290 nan 0.000 0.407 180 S N 0.348 115.943 115.700 -0.174 0.000 2.374 180 S HA -0.215 4.255 4.470 -0.001 0.000 0.227 180 S C 1.800 176.448 174.600 0.080 0.000 1.037 180 S CA 1.325 59.574 58.200 0.082 0.000 1.024 180 S CB -0.437 62.781 63.200 0.031 0.000 0.861 180 S HN 0.516 nan 8.310 nan 0.000 0.456 181 Q N 0.367 120.196 119.800 0.049 0.000 2.119 181 Q HA 0.014 4.353 4.340 -0.001 0.000 0.201 181 Q C 2.169 178.192 176.000 0.039 0.000 0.972 181 Q CA 0.948 56.814 55.803 0.105 0.000 0.847 181 Q CB -0.321 28.568 28.738 0.252 0.000 0.903 181 Q HN 0.498 nan 8.270 nan 0.000 0.433 182 L N -0.626 120.573 121.223 -0.039 0.000 2.109 182 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 182 L C 2.120 178.950 176.870 -0.067 0.000 1.086 182 L CA 0.967 55.717 54.840 -0.151 0.000 0.760 182 L CB -0.369 41.540 42.059 -0.250 0.000 0.910 182 L HN 0.231 nan 8.230 nan 0.000 0.437 183 F N 0.311 120.241 119.950 -0.033 0.000 2.069 183 F HA -0.259 4.267 4.527 -0.001 0.000 0.298 183 F C 2.511 178.327 175.800 0.026 0.000 1.113 183 F CA 0.859 58.855 58.000 -0.008 0.000 1.214 183 F CB -0.254 38.754 39.000 0.014 0.000 0.978 183 F HN 0.198 nan 8.300 nan 0.000 0.474 184 N N 0.528 119.377 118.700 0.249 0.000 2.223 184 N HA -0.134 4.606 4.740 -0.001 0.000 0.185 184 N C 1.845 177.436 175.510 0.136 0.000 1.016 184 N CA 1.158 54.317 53.050 0.181 0.000 0.863 184 N CB -0.495 38.089 38.487 0.161 0.000 0.983 184 N HN 0.247 nan 8.380 nan 0.000 0.429 185 A N 0.678 123.549 122.820 0.085 0.000 1.877 185 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 185 A C 2.379 180.056 177.584 0.154 0.000 1.186 185 A CA 1.949 54.032 52.037 0.077 0.000 0.620 185 A CB -1.142 17.837 19.000 -0.034 0.000 0.822 185 A HN 0.350 nan 8.150 nan 0.000 0.443 186 G N -1.308 107.542 108.800 0.082 0.000 2.403 186 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.216 186 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.216 186 G C 1.889 176.861 174.900 0.120 0.000 1.154 186 G CA 1.372 46.521 45.100 0.083 0.000 0.784 186 G HN 0.539 nan 8.290 nan 0.000 0.538 187 S N -0.195 115.597 115.700 0.154 0.000 2.356 187 S HA -0.192 4.278 4.470 -0.001 0.000 0.223 187 S C 2.338 177.024 174.600 0.144 0.000 1.032 187 S CA 1.985 60.276 58.200 0.152 0.000 1.005 187 S CB -0.365 62.938 63.200 0.170 0.000 0.867 187 S HN 0.538 nan 8.310 nan 0.000 0.449 188 Q N 0.324 120.226 119.800 0.170 0.000 2.077 188 Q HA -0.160 4.179 4.340 -0.001 0.000 0.206 188 Q C 2.213 178.343 176.000 0.217 0.000 0.989 188 Q CA 1.809 57.727 55.803 0.192 0.000 0.853 188 Q CB -0.559 28.299 28.738 0.201 0.000 0.907 188 Q HN 0.663 nan 8.270 nan 0.000 0.418 189 A N -0.177 122.770 122.820 0.211 0.000 1.917 189 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 189 A C 2.220 179.802 177.584 -0.003 0.000 1.182 189 A CA 1.837 53.864 52.037 -0.016 0.000 0.633 189 A CB -0.908 17.936 19.000 -0.261 0.000 0.819 189 A HN 0.335 nan 8.150 nan 0.000 0.448 190 V N -0.357 119.576 119.914 0.033 0.000 2.295 190 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 190 V C 2.674 178.805 176.094 0.060 0.000 1.049 190 V CA 2.330 64.659 62.300 0.048 0.000 1.024 190 V CB -0.860 31.012 31.823 0.081 0.000 0.648 190 V HN 0.452 nan 8.190 nan 0.000 0.447 191 R N 0.473 121.020 120.500 0.079 0.000 2.096 191 R HA -0.158 4.181 4.340 -0.001 0.000 0.240 191 R C 2.227 178.566 176.300 0.066 0.000 1.139 191 R CA 1.691 57.836 56.100 0.076 0.000 0.952 191 R CB -0.658 29.695 30.300 0.087 0.000 0.854 191 R HN 0.649 nan 8.270 nan 0.000 0.436 192 E N -1.224 119.021 120.200 0.075 0.000 2.150 192 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 192 E C 1.625 178.249 176.600 0.039 0.000 0.985 192 E CA 1.517 57.957 56.400 0.067 0.000 0.814 192 E CB 0.047 29.806 29.700 0.098 0.000 0.752 192 E HN 0.341 nan 8.360 nan 0.000 0.466 193 T N -0.019 114.551 114.554 0.026 0.000 2.770 193 T HA -0.083 4.267 4.350 -0.001 0.000 0.263 193 T C 0.491 175.204 174.700 0.022 0.000 1.039 193 T CA 1.147 63.255 62.100 0.013 0.000 1.142 193 T CB 0.102 68.971 68.868 0.002 0.000 0.868 193 T HN 0.056 nan 8.240 nan 0.000 0.435 194 D N -1.104 119.315 120.400 0.032 0.000 2.812 194 D HA 0.267 4.906 4.640 -0.001 0.000 0.210 194 D C 0.183 176.509 176.300 0.042 0.000 1.260 194 D CA -0.322 53.698 54.000 0.033 0.000 0.817 194 D CB 1.356 42.174 40.800 0.030 0.000 1.694 194 D HN -0.150 nan 8.370 nan 0.000 0.530 195 S N 1.974 117.697 115.700 0.039 0.000 2.428 195 S HA -0.055 4.414 4.470 -0.001 0.000 0.230 195 S C 1.427 176.055 174.600 0.046 0.000 1.014 195 S CA 0.418 58.644 58.200 0.043 0.000 0.957 195 S CB -0.030 63.192 63.200 0.037 0.000 0.784 195 S HN 0.517 nan 8.310 nan 0.000 0.499 196 N N 1.178 119.904 118.700 0.043 0.000 2.457 196 N HA 0.091 4.830 4.740 -0.001 0.000 0.180 196 N C 0.336 175.883 175.510 0.061 0.000 1.050 196 N CA 0.392 53.470 53.050 0.047 0.000 0.906 196 N CB -0.049 38.462 38.487 0.040 0.000 0.968 196 N HN 0.416 nan 8.380 nan 0.000 0.445 197 I N 2.127 122.736 120.570 0.064 0.000 2.533 197 I HA 0.002 4.172 4.170 -0.001 0.000 0.284 197 I C 0.374 176.543 176.117 0.087 0.000 1.109 197 I CA -0.112 61.237 61.300 0.081 0.000 1.412 197 I CB 0.556 38.604 38.000 0.079 0.000 1.396 197 I HN -0.162 nan 8.210 nan 0.000 0.543 198 L N 7.132 128.414 121.223 0.099 0.000 2.349 198 L HA 0.310 4.650 4.340 -0.001 0.000 0.275 198 L C -0.253 176.677 176.870 0.101 0.000 1.115 198 L CA -0.528 54.367 54.840 0.091 0.000 0.820 198 L CB 1.307 43.417 42.059 0.085 0.000 1.135 198 L HN 0.310 nan 8.230 nan 0.000 0.445 199 V N 3.133 123.112 119.914 0.109 0.000 2.394 199 V HA 0.653 4.772 4.120 -0.001 0.000 0.282 199 V C 0.256 176.440 176.094 0.150 0.000 1.031 199 V CA -0.410 61.968 62.300 0.131 0.000 0.881 199 V CB 1.281 33.194 31.823 0.150 0.000 0.982 199 V HN 0.860 nan 8.190 nan 0.000 0.451 200 A N 5.998 128.884 122.820 0.110 0.000 2.374 200 A HA 0.915 5.234 4.320 -0.001 0.000 0.317 200 A C -1.034 176.531 177.584 -0.031 0.000 1.094 200 A CA -0.634 51.455 52.037 0.086 0.000 0.765 200 A CB 1.272 20.289 19.000 0.028 0.000 1.268 200 A HN 0.762 nan 8.150 nan 0.000 0.438 201 L N 2.178 123.321 121.223 -0.134 0.000 2.329 201 L HA 0.439 4.779 4.340 -0.001 0.000 0.279 201 L C -0.079 176.497 176.870 -0.489 0.000 1.014 201 L CA -0.460 54.115 54.840 -0.442 0.000 0.814 201 L CB 1.768 43.414 42.059 -0.688 0.000 1.257 201 L HN 0.902 nan 8.230 nan 0.000 0.424 202 H N 3.309 121.912 119.070 -0.778 0.000 2.511 202 H HA 0.539 5.095 4.556 -0.001 0.000 0.328 202 H C -1.537 173.208 175.328 -0.972 0.000 1.044 202 H CA -0.587 55.073 56.048 -0.646 0.000 1.212 202 H CB 1.127 30.688 29.762 -0.335 0.000 1.428 202 H HN 0.372 nan 8.280 nan 0.000 0.483 203 F N 1.634 121.443 119.950 -0.235 0.000 2.611 203 F HA 0.407 4.934 4.527 -0.001 0.000 0.324 203 F C 0.493 176.267 175.800 -0.045 0.000 1.061 203 F CA -0.660 57.205 58.000 -0.226 0.000 0.954 203 F CB 2.377 41.206 39.000 -0.284 0.000 1.301 203 F HN 0.396 nan 8.300 nan 0.000 0.482 204 T N -0.822 113.899 114.554 0.278 0.000 2.804 204 T HA 0.424 4.773 4.350 -0.001 0.000 0.290 204 T C -1.325 173.500 174.700 0.209 0.000 1.099 204 T CA -0.770 61.461 62.100 0.217 0.000 1.011 204 T CB 0.921 69.827 68.868 0.064 0.000 1.291 204 T HN 0.685 nan 8.240 nan 0.000 0.523 205 N N 1.221 119.821 118.700 -0.166 0.000 2.725 205 N HA -0.104 4.636 4.740 -0.001 0.000 0.256 205 N C -2.355 173.057 175.510 -0.164 0.000 1.087 205 N CA 0.557 53.525 53.050 -0.137 0.000 0.690 205 N CB -0.189 38.329 38.487 0.051 0.000 0.891 205 N HN 0.439 nan 8.380 nan 0.000 0.553 206 P HA -0.125 nan 4.420 nan 0.000 0.229 206 P C 0.501 177.626 177.300 -0.292 0.000 1.160 206 P CA 1.217 63.940 63.100 -0.628 0.000 0.777 206 P CB 0.241 31.756 31.700 -0.309 0.000 0.814 207 E N -0.364 119.793 120.200 -0.072 0.000 2.347 207 E HA -0.021 4.329 4.350 -0.001 0.000 0.196 207 E C 0.550 177.141 176.600 -0.015 0.000 1.008 207 E CA 0.472 56.877 56.400 0.008 0.000 0.852 207 E CB -1.752 28.012 29.700 0.106 0.000 0.783 207 E HN 0.074 nan 8.360 nan 0.000 0.505 208 T N 1.680 116.212 114.554 -0.037 0.000 2.793 208 T HA 0.036 4.386 4.350 -0.001 0.000 0.289 208 T C 0.155 174.836 174.700 -0.030 0.000 0.956 208 T CA -0.012 62.077 62.100 -0.019 0.000 1.177 208 T CB 0.562 69.427 68.868 -0.006 0.000 0.897 208 T HN 0.163 nan 8.240 nan 0.000 0.533 209 S N 3.330 119.023 115.700 -0.012 0.000 2.737 209 S HA 0.245 4.714 4.470 -0.001 0.000 0.315 209 S C 1.672 176.275 174.600 0.005 0.000 1.236 209 S CA 0.542 58.739 58.200 -0.005 0.000 1.093 209 S CB -0.737 62.463 63.200 0.000 0.000 0.832 209 S HN 1.227 nan 8.310 nan 0.000 0.507 210 G N 4.764 113.576 108.800 0.020 0.000 2.180 210 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.263 210 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.263 210 G C 0.903 175.870 174.900 0.113 0.000 0.989 210 G CA 0.873 46.011 45.100 0.063 0.000 0.692 210 G HN 0.776 nan 8.290 nan 0.000 0.526 211 R N -0.729 119.823 120.500 0.086 0.000 2.070 211 R HA -0.040 4.299 4.340 -0.001 0.000 0.232 211 R C 2.159 178.671 176.300 0.353 0.000 1.138 211 R CA 1.732 57.931 56.100 0.165 0.000 0.936 211 R CB -0.334 30.035 30.300 0.114 0.000 0.839 211 R HN 0.610 nan 8.270 nan 0.000 0.429 212 Y N -0.117 120.251 120.300 0.113 0.000 2.274 212 Y HA -0.185 4.365 4.550 -0.001 0.000 0.290 212 Y C 2.494 178.399 175.900 0.010 0.000 1.145 212 Y CA 0.125 58.280 58.100 0.093 0.000 1.203 212 Y CB -0.048 38.452 38.460 0.067 0.000 0.984 212 Y HN 0.343 nan 8.280 nan 0.000 0.533 213 A N -0.062 122.881 122.820 0.205 0.000 1.902 213 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 213 A C 1.851 179.509 177.584 0.123 0.000 1.181 213 A CA 1.545 53.664 52.037 0.137 0.000 0.623 213 A CB -1.259 17.814 19.000 0.123 0.000 0.818 213 A HN 0.738 nan 8.150 nan 0.000 0.443 214 W N 0.651 121.933 121.300 -0.029 0.000 2.379 214 W HA -0.143 4.516 4.660 -0.001 0.000 0.307 214 W C 1.805 178.195 176.519 -0.216 0.000 1.200 214 W CA 1.945 59.230 57.345 -0.100 0.000 1.297 214 W CB -0.213 29.184 29.460 -0.105 0.000 1.140 214 W HN 0.289 nan 8.180 nan 0.000 0.507 215 I N 0.807 121.379 120.570 0.003 0.000 2.163 215 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 215 I C 2.641 178.490 176.117 -0.447 0.000 1.085 215 I CA 1.546 62.608 61.300 -0.396 0.000 1.347 215 I CB -1.245 36.543 38.000 -0.354 0.000 1.044 215 I HN 0.111 nan 8.210 nan 0.000 0.408 216 A N 0.655 123.307 122.820 -0.279 0.000 1.883 216 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 216 A C 2.221 179.400 177.584 -0.674 0.000 1.186 216 A CA 2.321 54.098 52.037 -0.433 0.000 0.624 216 A CB -0.648 18.091 19.000 -0.435 0.000 0.822 216 A HN 0.462 nan 8.150 nan 0.000 0.444 217 E N -0.278 119.655 120.200 -0.445 0.000 2.077 217 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 217 E C 1.990 178.404 176.600 -0.309 0.000 0.989 217 E CA 2.158 58.399 56.400 -0.265 0.000 0.800 217 E CB -0.748 28.864 29.700 -0.147 0.000 0.746 217 E HN 0.498 nan 8.360 nan 0.000 0.452 218 T N 1.001 115.196 114.554 -0.598 0.000 2.708 218 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 218 T C 1.858 176.453 174.700 -0.176 0.000 1.037 218 T CA 1.441 63.194 62.100 -0.577 0.000 1.146 218 T CB -0.325 67.769 68.868 -1.291 0.000 0.865 218 T HN 0.127 nan 8.240 nan 0.000 0.435 219 L N 0.271 121.372 121.223 -0.204 0.000 2.042 219 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 219 L C 2.688 179.608 176.870 0.084 0.000 1.076 219 L CA 1.527 56.367 54.840 -0.001 0.000 0.749 219 L CB -0.669 41.355 42.059 -0.057 0.000 0.893 219 L HN 0.446 nan 8.230 nan 0.000 0.432 220 H N 0.864 119.885 119.070 -0.081 0.000 2.357 220 H HA -0.101 4.454 4.556 -0.001 0.000 0.301 220 H C 2.337 177.681 175.328 0.026 0.000 1.082 220 H CA 1.416 57.465 56.048 0.001 0.000 1.342 220 H CB 0.201 29.947 29.762 -0.027 0.000 1.389 220 H HN 0.248 nan 8.280 nan 0.000 0.511 221 R N -0.435 120.062 120.500 -0.006 0.000 2.127 221 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 221 R C 1.021 177.137 176.300 -0.307 0.000 1.134 221 R CA 1.435 57.449 56.100 -0.144 0.000 0.975 221 R CB -0.185 30.012 30.300 -0.172 0.000 0.865 221 R HN 0.522 nan 8.270 nan 0.000 0.447 222 H N -0.675 118.320 119.070 -0.124 0.000 2.505 222 H HA 0.057 4.613 4.556 -0.001 0.000 0.289 222 H C -0.659 174.323 175.328 -0.577 0.000 1.052 222 H CA 0.101 55.994 56.048 -0.259 0.000 1.156 222 H CB -0.402 29.267 29.762 -0.155 0.000 1.507 222 H HN 0.362 nan 8.280 nan 0.000 0.548 223 H N -1.793 117.285 119.070 0.014 0.000 2.496 223 H HA -0.151 4.404 4.556 -0.001 0.000 0.323 223 H C -1.059 174.341 175.328 0.120 0.000 1.054 223 H CA 0.094 56.150 56.048 0.012 0.000 1.095 223 H CB -2.598 27.149 29.762 -0.024 0.000 1.595 223 H HN 0.098 nan 8.280 nan 0.000 0.388 224 V N 1.338 121.349 119.914 0.161 0.000 2.488 224 V HA 0.081 4.200 4.120 -0.001 0.000 0.277 224 V C 0.888 177.178 176.094 0.326 0.000 1.046 224 V CA 0.182 62.616 62.300 0.224 0.000 0.986 224 V CB 1.350 33.290 31.823 0.195 0.000 0.989 224 V HN 0.733 nan 8.190 nan 0.000 0.475 225 D N 5.314 125.885 120.400 0.286 0.000 2.411 225 D HA 0.404 5.043 4.640 -0.001 0.000 0.225 225 D C -0.800 175.687 176.300 0.312 0.000 1.156 225 D CA -0.069 54.087 54.000 0.260 0.000 0.874 225 D CB 0.134 41.048 40.800 0.189 0.000 1.034 225 D HN 0.489 nan 8.370 nan 0.000 0.502 226 Y N 0.695 121.039 120.300 0.075 0.000 2.597 226 Y HA 0.470 5.019 4.550 -0.001 0.000 0.340 226 Y C -0.325 175.620 175.900 0.074 0.000 1.097 226 Y CA -1.124 57.009 58.100 0.056 0.000 1.037 226 Y CB 1.070 39.537 38.460 0.011 0.000 1.305 226 Y HN 0.048 nan 8.280 nan 0.000 0.463 227 D N 0.937 121.345 120.400 0.013 0.000 2.463 227 D HA 0.156 4.796 4.640 -0.001 0.000 0.237 227 D C -0.321 175.957 176.300 -0.037 0.000 1.013 227 D CA 0.775 54.731 54.000 -0.073 0.000 0.910 227 D CB 1.307 42.117 40.800 0.017 0.000 1.080 227 D HN 0.271 nan 8.370 nan 0.000 0.498 228 V N 1.678 121.667 119.914 0.125 0.000 2.495 228 V HA 0.286 4.405 4.120 -0.001 0.000 0.298 228 V C -0.938 175.378 176.094 0.371 0.000 1.031 228 V CA -0.906 61.507 62.300 0.187 0.000 0.871 228 V CB 2.154 34.048 31.823 0.117 0.000 0.988 228 V HN -0.046 nan 8.190 nan 0.000 0.432 229 F N 4.837 124.935 119.950 0.246 0.000 2.313 229 F HA 0.750 5.276 4.527 -0.001 0.000 0.369 229 F C 0.500 176.406 175.800 0.177 0.000 1.109 229 F CA -0.599 57.580 58.000 0.299 0.000 1.132 229 F CB 0.363 39.522 39.000 0.265 0.000 1.291 229 F HN 0.603 nan 8.300 nan 0.000 0.496 230 A N 3.822 126.660 122.820 0.029 0.000 2.279 230 A HA 0.738 5.058 4.320 -0.001 0.000 0.303 230 A C -0.425 177.245 177.584 0.144 0.000 1.108 230 A CA -0.341 51.742 52.037 0.077 0.000 0.830 230 A CB 1.062 20.024 19.000 -0.062 0.000 1.106 230 A HN 0.673 nan 8.150 nan 0.000 0.493 231 S N 0.002 115.862 115.700 0.267 0.000 2.546 231 S HA 0.637 5.107 4.470 -0.001 0.000 0.274 231 S C -0.398 174.438 174.600 0.393 0.000 1.121 231 S CA -0.435 58.012 58.200 0.411 0.000 0.887 231 S CB 1.491 65.019 63.200 0.547 0.000 1.094 231 S HN 0.837 nan 8.310 nan 0.000 0.474 232 S N 2.018 117.997 115.700 0.466 0.000 2.632 232 S HA 0.637 5.107 4.470 -0.001 0.000 0.271 232 S C -1.603 173.199 174.600 0.337 0.000 1.260 232 S CA -0.259 58.168 58.200 0.378 0.000 1.010 232 S CB 0.754 64.223 63.200 0.449 0.000 0.965 232 S HN 0.630 nan 8.310 nan 0.000 0.534 233 Y N 2.156 122.463 120.300 0.011 0.000 2.294 233 Y HA 0.396 4.946 4.550 -0.001 0.000 0.329 233 Y C -2.209 173.583 175.900 -0.179 0.000 1.135 233 Y CA -0.705 57.460 58.100 0.107 0.000 1.213 233 Y CB 0.454 38.952 38.460 0.063 0.000 1.141 233 Y HN 0.644 nan 8.280 nan 0.000 0.446 234 Y N 7.905 127.979 120.300 -0.377 0.000 2.376 234 Y HA 0.354 4.903 4.550 -0.001 0.000 0.326 234 Y C -1.775 173.471 175.900 -1.090 0.000 0.970 234 Y CA -2.581 55.126 58.100 -0.655 0.000 1.248 234 Y CB 1.385 39.636 38.460 -0.349 0.000 1.117 234 Y HN 0.423 nan 8.280 nan 0.000 0.476 235 P HA -0.238 nan 4.420 nan 0.000 0.220 235 P C 1.149 178.071 177.300 -0.629 0.000 1.144 235 P CA 1.657 64.323 63.100 -0.725 0.000 0.800 235 P CB 0.042 31.477 31.700 -0.443 0.000 0.772 236 F N -1.343 118.226 119.950 -0.634 0.000 2.161 236 F HA -0.119 4.408 4.527 -0.001 0.000 0.300 236 F C 2.212 177.495 175.800 -0.861 0.000 1.089 236 F CA 0.933 58.370 58.000 -0.938 0.000 1.282 236 F CB -0.770 37.194 39.000 -1.727 0.000 1.010 236 F HN 0.025 nan 8.300 nan 0.000 0.485 237 W N -2.789 118.448 121.300 -0.104 0.000 2.520 237 W HA 0.207 4.867 4.660 -0.001 0.000 0.272 237 W C 0.747 177.263 176.519 -0.005 0.000 0.984 237 W CA -0.127 57.163 57.345 -0.092 0.000 1.314 237 W CB -1.005 28.374 29.460 -0.134 0.000 0.945 237 W HN 0.091 nan 8.180 nan 0.000 0.596 238 H N 0.875 120.028 119.070 0.138 0.000 2.770 238 H HA 0.377 4.932 4.556 -0.001 0.000 0.315 238 H C 1.494 176.920 175.328 0.163 0.000 1.127 238 H CA 0.287 56.403 56.048 0.115 0.000 1.155 238 H CB -0.342 29.442 29.762 0.036 0.000 1.397 238 H HN 0.034 nan 8.280 nan 0.000 0.538 239 G N 1.266 110.206 108.800 0.234 0.000 2.692 239 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.248 239 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.248 239 G C 0.363 175.409 174.900 0.243 0.000 1.340 239 G CA -0.201 45.018 45.100 0.198 0.000 0.896 239 G HN 0.492 nan 8.290 nan 0.000 0.570 240 T N -1.419 113.234 114.554 0.165 0.000 2.868 240 T HA 0.546 4.896 4.350 -0.001 0.000 0.292 240 T C 1.898 176.651 174.700 0.089 0.000 1.028 240 T CA 0.123 62.298 62.100 0.125 0.000 1.059 240 T CB 1.145 70.050 68.868 0.061 0.000 0.991 240 T HN 0.820 nan 8.240 nan 0.000 0.531 241 L N 0.767 121.996 121.223 0.010 0.000 2.201 241 L HA 0.022 4.361 4.340 -0.001 0.000 0.212 241 L C 2.929 179.748 176.870 -0.086 0.000 1.105 241 L CA 1.173 55.932 54.840 -0.136 0.000 0.775 241 L CB -0.461 41.517 42.059 -0.135 0.000 0.913 241 L HN 0.821 nan 8.230 nan 0.000 0.440 242 K N 0.543 120.924 120.400 -0.032 0.000 2.148 242 K HA -0.214 4.106 4.320 -0.001 0.000 0.204 242 K C 1.852 178.444 176.600 -0.012 0.000 1.050 242 K CA 1.591 57.865 56.287 -0.021 0.000 0.942 242 K CB 0.051 32.546 32.500 -0.008 0.000 0.724 242 K HN 0.218 nan 8.250 nan 0.000 0.446 243 N N 0.642 119.343 118.700 0.001 0.000 2.135 243 N HA -0.174 4.566 4.740 -0.001 0.000 0.186 243 N C 1.823 177.334 175.510 0.002 0.000 1.027 243 N CA 0.927 53.983 53.050 0.009 0.000 0.849 243 N CB -0.172 38.333 38.487 0.031 0.000 1.002 243 N HN 0.130 nan 8.380 nan 0.000 0.425 244 L N 0.765 121.982 121.223 -0.011 0.000 1.971 244 L HA -0.186 4.153 4.340 -0.001 0.000 0.215 244 L C 1.999 178.871 176.870 0.004 0.000 1.072 244 L CA 2.061 56.890 54.840 -0.018 0.000 0.758 244 L CB -1.421 40.527 42.059 -0.185 0.000 0.889 244 L HN 0.223 nan 8.230 nan 0.000 0.433 245 T N -1.209 113.329 114.554 -0.028 0.000 2.665 245 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 245 T C 2.065 176.773 174.700 0.014 0.000 1.035 245 T CA 1.741 63.839 62.100 -0.003 0.000 1.151 245 T CB -0.529 68.329 68.868 -0.016 0.000 0.862 245 T HN 0.559 nan 8.240 nan 0.000 0.438 246 S N 0.283 115.986 115.700 0.006 0.000 2.343 246 S HA -0.106 4.363 4.470 -0.001 0.000 0.219 246 S C 2.218 176.828 174.600 0.017 0.000 1.033 246 S CA 1.472 59.677 58.200 0.008 0.000 1.014 246 S CB -0.758 62.443 63.200 0.003 0.000 0.915 246 S HN 0.265 nan 8.310 nan 0.000 0.435 247 V N 1.632 121.561 119.914 0.025 0.000 2.392 247 V HA -0.096 4.023 4.120 -0.001 0.000 0.249 247 V C 2.261 178.401 176.094 0.076 0.000 1.059 247 V CA 2.065 64.392 62.300 0.045 0.000 1.051 247 V CB -0.473 31.358 31.823 0.015 0.000 0.658 247 V HN 0.594 nan 8.190 nan 0.000 0.455 248 L N -0.727 120.553 121.223 0.096 0.000 2.109 248 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 248 L C 2.547 179.428 176.870 0.019 0.000 1.086 248 L CA 1.905 56.791 54.840 0.077 0.000 0.760 248 L CB -0.830 41.310 42.059 0.134 0.000 0.910 248 L HN 0.328 nan 8.230 nan 0.000 0.437 249 T N -0.930 113.638 114.554 0.022 0.000 2.833 249 T HA -0.155 4.194 4.350 -0.001 0.000 0.269 249 T C 2.136 176.827 174.700 -0.014 0.000 1.054 249 T CA 1.533 63.638 62.100 0.007 0.000 1.135 249 T CB -0.063 68.808 68.868 0.006 0.000 0.869 249 T HN 0.269 nan 8.240 nan 0.000 0.466 250 S N 0.948 116.639 115.700 -0.017 0.000 2.348 250 S HA -0.091 4.379 4.470 -0.001 0.000 0.221 250 S C 2.359 176.935 174.600 -0.038 0.000 1.033 250 S CA 0.929 59.110 58.200 -0.032 0.000 1.010 250 S CB -0.572 62.621 63.200 -0.012 0.000 0.891 250 S HN 0.293 nan 8.310 nan 0.000 0.442 251 V N 2.242 122.126 119.914 -0.051 0.000 2.287 251 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 251 V C 2.660 178.769 176.094 0.026 0.000 1.053 251 V CA 1.857 64.131 62.300 -0.043 0.000 1.027 251 V CB -1.340 30.213 31.823 -0.450 0.000 0.646 251 V HN 0.547 nan 8.190 nan 0.000 0.447 252 A N 0.086 122.897 122.820 -0.015 0.000 1.851 252 A HA -0.275 4.044 4.320 -0.001 0.000 0.216 252 A C 2.017 179.588 177.584 -0.022 0.000 1.195 252 A CA 2.225 54.265 52.037 0.005 0.000 0.622 252 A CB -0.835 18.172 19.000 0.013 0.000 0.831 252 A HN 0.538 nan 8.150 nan 0.000 0.444 253 D N -0.675 119.697 120.400 -0.048 0.000 2.123 253 D HA -0.088 4.551 4.640 -0.001 0.000 0.196 253 D C 2.059 178.268 176.300 -0.151 0.000 0.992 253 D CA 1.940 55.893 54.000 -0.078 0.000 0.833 253 D CB -0.679 40.078 40.800 -0.071 0.000 0.954 253 D HN 0.448 nan 8.370 nan 0.000 0.455 254 T N -0.734 113.674 114.554 -0.242 0.000 2.896 254 T HA -0.098 4.251 4.350 -0.001 0.000 0.263 254 T C 1.093 175.357 174.700 -0.728 0.000 1.050 254 T CA 0.838 62.622 62.100 -0.526 0.000 1.140 254 T CB -0.139 68.277 68.868 -0.753 0.000 0.877 254 T HN 0.220 nan 8.240 nan 0.000 0.457 255 Y N 0.107 120.351 120.300 -0.095 0.000 2.531 255 Y HA 0.467 5.016 4.550 -0.001 0.000 0.249 255 Y C 1.595 177.457 175.900 -0.063 0.000 1.168 255 Y CA -0.884 57.167 58.100 -0.082 0.000 1.226 255 Y CB 0.045 38.472 38.460 -0.055 0.000 1.177 255 Y HN 0.227 nan 8.280 nan 0.000 0.527 256 G N 1.424 110.237 108.800 0.022 0.000 2.356 256 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.296 256 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.296 256 G C -0.033 174.872 174.900 0.008 0.000 1.022 256 G CA 0.125 45.230 45.100 0.009 0.000 0.961 256 G HN 0.066 nan 8.290 nan 0.000 0.510 257 K N -0.289 120.122 120.400 0.019 0.000 2.185 257 K HA 0.530 4.849 4.320 -0.001 0.000 0.240 257 K C 0.609 177.230 176.600 0.035 0.000 0.983 257 K CA -0.843 55.435 56.287 -0.014 0.000 0.873 257 K CB 1.246 33.728 32.500 -0.030 0.000 1.118 257 K HN 0.126 nan 8.250 nan 0.000 0.441 258 K N 0.937 121.363 120.400 0.043 0.000 2.126 258 K HA 0.366 4.686 4.320 -0.001 0.000 0.257 258 K C 0.328 177.002 176.600 0.124 0.000 1.007 258 K CA -0.546 55.780 56.287 0.064 0.000 0.928 258 K CB 0.986 33.514 32.500 0.048 0.000 1.013 258 K HN 0.500 nan 8.250 nan 0.000 0.473 259 V N -1.621 118.366 119.914 0.121 0.000 3.074 259 V HA 0.809 4.928 4.120 -0.001 0.000 0.314 259 V C -0.454 175.722 176.094 0.137 0.000 1.117 259 V CA -1.094 61.317 62.300 0.184 0.000 1.014 259 V CB 1.824 33.752 31.823 0.175 0.000 1.057 259 V HN 1.002 nan 8.190 nan 0.000 0.438 260 M N 0.743 120.446 119.600 0.171 0.000 2.956 260 M HA 0.748 5.228 4.480 -0.001 0.000 0.272 260 M C -2.219 174.180 176.300 0.165 0.000 1.132 260 M CA -0.759 54.613 55.300 0.120 0.000 0.805 260 M CB 1.783 34.418 32.600 0.058 0.000 1.639 260 M HN 0.404 nan 8.290 nan 0.000 0.520 261 V N 2.100 122.112 119.914 0.163 0.000 2.347 261 V HA 0.633 4.752 4.120 -0.001 0.000 0.280 261 V C 0.829 177.036 176.094 0.189 0.000 1.021 261 V CA 0.286 62.698 62.300 0.187 0.000 0.847 261 V CB 0.955 32.894 31.823 0.194 0.000 0.990 261 V HN 1.020 nan 8.190 nan 0.000 0.444 262 A N 4.405 127.254 122.820 0.049 0.000 2.021 262 A HA 0.201 4.520 4.320 -0.001 0.000 0.216 262 A C 0.769 178.360 177.584 0.012 0.000 1.163 262 A CA 0.716 52.674 52.037 -0.131 0.000 0.676 262 A CB 0.140 18.753 19.000 -0.645 0.000 0.818 262 A HN 0.749 nan 8.150 nan 0.000 0.453 263 E N -1.715 118.526 120.200 0.068 0.000 2.331 263 E HA 0.561 4.910 4.350 -0.001 0.000 0.275 263 E C -1.329 175.183 176.600 -0.147 0.000 0.895 263 E CA -0.386 56.076 56.400 0.104 0.000 0.753 263 E CB 2.196 31.960 29.700 0.106 0.000 1.216 263 E HN 0.100 nan 8.360 nan 0.000 0.434 264 T N 0.488 114.942 114.554 -0.168 0.000 2.831 264 T HA 0.542 4.892 4.350 -0.001 0.000 0.333 264 T C -1.870 172.635 174.700 -0.325 0.000 1.684 264 T CA -0.089 61.776 62.100 -0.392 0.000 1.049 264 T CB 1.312 70.129 68.868 -0.084 0.000 1.518 264 T HN 0.665 nan 8.240 nan 0.000 0.491 265 S N 1.537 117.121 115.700 -0.194 0.000 2.669 265 S HA 0.779 5.249 4.470 -0.001 0.000 0.266 265 S C -2.173 172.599 174.600 0.286 0.000 1.149 265 S CA -0.823 57.236 58.200 -0.236 0.000 0.842 265 S CB 1.426 64.712 63.200 0.143 0.000 1.160 265 S HN 1.185 nan 8.310 nan 0.000 0.487 266 Y N 0.302 120.800 120.300 0.330 0.000 2.620 266 Y HA 0.506 5.055 4.550 -0.001 0.000 0.331 266 Y C -0.687 175.474 175.900 0.435 0.000 1.173 266 Y CA 0.158 58.462 58.100 0.340 0.000 1.076 266 Y CB 1.583 40.146 38.460 0.173 0.000 1.336 266 Y HN 1.189 nan 8.280 nan 0.000 0.459 267 T N 1.182 115.610 114.554 -0.210 0.000 2.832 267 T HA 0.235 4.585 4.350 -0.001 0.000 0.296 267 T C 0.088 174.828 174.700 0.066 0.000 0.968 267 T CA -0.016 62.025 62.100 -0.097 0.000 1.107 267 T CB 0.454 69.151 68.868 -0.286 0.000 0.916 267 T HN 0.688 nan 8.240 nan 0.000 0.517 268 Y N 0.723 121.073 120.300 0.084 0.000 2.458 268 Y HA 0.524 5.074 4.550 -0.001 0.000 0.254 268 Y C 0.567 176.487 175.900 0.033 0.000 1.120 268 Y CA -0.517 57.635 58.100 0.086 0.000 1.282 268 Y CB 0.253 38.755 38.460 0.070 0.000 1.109 268 Y HN 0.779 nan 8.280 nan 0.000 0.526 269 T N -0.479 113.736 114.554 -0.566 0.000 2.889 269 T HA 0.620 4.970 4.350 -0.001 0.000 0.315 269 T C 0.126 174.658 174.700 -0.280 0.000 1.291 269 T CA -0.133 61.694 62.100 -0.453 0.000 1.028 269 T CB 1.472 69.907 68.868 -0.722 0.000 1.235 269 T HN 0.215 nan 8.240 nan 0.000 0.491 270 A N 1.851 124.578 122.820 -0.155 0.000 2.195 270 A HA 0.335 4.654 4.320 -0.001 0.000 0.210 270 A C 0.782 178.322 177.584 -0.072 0.000 1.165 270 A CA 0.210 52.179 52.037 -0.112 0.000 0.806 270 A CB -0.300 18.655 19.000 -0.076 0.000 0.847 270 A HN 0.783 nan 8.150 nan 0.000 0.482 271 E N 0.727 120.907 120.200 -0.034 0.000 2.366 271 E HA 0.219 4.568 4.350 -0.001 0.000 0.266 271 E C -1.224 175.453 176.600 0.127 0.000 1.051 271 E CA -0.444 55.997 56.400 0.068 0.000 0.884 271 E CB 0.492 30.287 29.700 0.157 0.000 1.006 271 E HN 0.216 nan 8.360 nan 0.000 0.417 272 D N 2.511 122.941 120.400 0.049 0.000 2.460 272 D HA 0.287 4.927 4.640 -0.001 0.000 0.232 272 D C 0.065 176.247 176.300 -0.196 0.000 1.079 272 D CA -0.641 53.328 54.000 -0.053 0.000 0.864 272 D CB 1.056 41.816 40.800 -0.066 0.000 1.048 272 D HN 0.469 nan 8.370 nan 0.000 0.523 273 G N 2.962 111.339 108.800 -0.704 0.000 3.383 273 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.251 273 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.251 273 G C 0.699 175.303 174.900 -0.494 0.000 1.203 273 G CA -0.145 44.417 45.100 -0.896 0.000 0.852 273 G HN 0.611 nan 8.290 nan 0.000 0.531 274 D N -0.637 119.623 120.400 -0.234 0.000 2.469 274 D HA 0.144 4.784 4.640 -0.001 0.000 0.240 274 D C 1.733 178.157 176.300 0.207 0.000 1.087 274 D CA 1.247 55.265 54.000 0.030 0.000 0.876 274 D CB 0.342 41.178 40.800 0.060 0.000 1.160 274 D HN 0.342 nan 8.370 nan 0.000 0.497 275 G N 0.531 109.408 108.800 0.129 0.000 2.259 275 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 275 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 275 G C 0.155 175.185 174.900 0.216 0.000 1.001 275 G CA 0.328 45.540 45.100 0.186 0.000 0.627 275 G HN 0.610 nan 8.290 nan 0.000 0.501 276 H N 1.223 120.355 119.070 0.104 0.000 2.552 276 H HA 0.551 5.107 4.556 -0.001 0.000 0.311 276 H C 1.092 176.348 175.328 -0.120 0.000 1.071 276 H CA 0.407 56.429 56.048 -0.043 0.000 1.307 276 H CB 0.749 30.342 29.762 -0.282 0.000 1.416 276 H HN 0.518 nan 8.280 nan 0.000 0.464 277 G N 4.470 113.015 108.800 -0.424 0.000 2.187 277 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.239 277 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.239 277 G C -0.162 174.580 174.900 -0.264 0.000 1.200 277 G CA -0.413 44.489 45.100 -0.330 0.000 0.888 277 G HN 0.732 nan 8.290 nan 0.000 0.482 278 N N 0.826 119.403 118.700 -0.206 0.000 2.493 278 N HA 0.245 4.985 4.740 -0.001 0.000 0.275 278 N C 1.653 177.008 175.510 -0.259 0.000 1.186 278 N CA -0.457 52.472 53.050 -0.203 0.000 0.978 278 N CB 1.213 39.604 38.487 -0.160 0.000 1.184 278 N HN 0.388 nan 8.380 nan 0.000 0.487 279 T N 0.009 114.398 114.554 -0.276 0.000 2.821 279 T HA 0.074 4.424 4.350 -0.001 0.000 0.267 279 T C 0.604 175.094 174.700 -0.349 0.000 1.046 279 T CA 1.058 62.979 62.100 -0.298 0.000 1.139 279 T CB 0.070 68.776 68.868 -0.269 0.000 0.871 279 T HN 0.672 nan 8.240 nan 0.000 0.454 280 A N 1.230 123.789 122.820 -0.434 0.000 2.556 280 A HA 0.719 5.039 4.320 -0.001 0.000 0.294 280 A C -2.868 174.477 177.584 -0.399 0.000 1.091 280 A CA -1.829 49.855 52.037 -0.589 0.000 0.704 280 A CB 1.383 19.609 19.000 -1.291 0.000 1.300 280 A HN -0.012 nan 8.150 nan 0.000 0.406 281 P HA 0.590 nan 4.420 nan 0.000 0.281 281 P C -1.131 176.030 177.300 -0.233 0.000 1.264 281 P CA -0.205 62.699 63.100 -0.326 0.000 0.824 281 P CB 1.371 32.951 31.700 -0.201 0.000 1.092 282 K N 0.423 120.710 120.400 -0.189 0.000 2.555 282 K HA 0.331 4.651 4.320 -0.001 0.000 0.279 282 K C -0.609 175.948 176.600 -0.072 0.000 0.986 282 K CA -0.822 55.389 56.287 -0.127 0.000 0.880 282 K CB 1.347 33.767 32.500 -0.133 0.000 1.474 282 K HN 0.308 nan 8.250 nan 0.000 0.433 283 N N -0.053 118.615 118.700 -0.054 0.000 2.492 283 N HA 0.219 4.959 4.740 -0.001 0.000 0.260 283 N C 0.900 176.407 175.510 -0.005 0.000 1.215 283 N CA 1.531 54.565 53.050 -0.027 0.000 0.923 283 N CB 0.643 39.113 38.487 -0.029 0.000 1.092 283 N HN 0.828 nan 8.380 nan 0.000 0.448 284 G N -0.047 108.761 108.800 0.013 0.000 2.253 284 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.251 284 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.251 284 G C -0.123 174.819 174.900 0.070 0.000 0.998 284 G CA -0.148 44.975 45.100 0.038 0.000 0.621 284 G HN 0.582 nan 8.290 nan 0.000 0.524 285 Q N 0.911 120.744 119.800 0.055 0.000 2.259 285 Q HA 0.522 4.861 4.340 -0.001 0.000 0.246 285 Q C -0.289 175.743 176.000 0.052 0.000 0.920 285 Q CA 0.028 55.863 55.803 0.054 0.000 0.895 285 Q CB 1.024 29.750 28.738 -0.019 0.000 1.220 285 Q HN 0.200 nan 8.270 nan 0.000 0.439 286 T N 3.038 117.616 114.554 0.041 0.000 2.761 286 T HA 0.308 4.657 4.350 -0.001 0.000 0.296 286 T C -0.121 174.625 174.700 0.077 0.000 0.934 286 T CA -0.203 61.921 62.100 0.040 0.000 1.091 286 T CB 0.047 68.922 68.868 0.011 0.000 0.896 286 T HN 0.310 nan 8.240 nan 0.000 0.515 287 L N 4.475 125.757 121.223 0.100 0.000 2.445 287 L HA 0.350 4.689 4.340 -0.001 0.000 0.252 287 L C 1.034 177.978 176.870 0.124 0.000 1.105 287 L CA -0.696 54.251 54.840 0.178 0.000 0.943 287 L CB 0.448 42.611 42.059 0.173 0.000 1.277 287 L HN 0.542 nan 8.230 nan 0.000 0.465 288 N N 0.530 119.266 118.700 0.061 0.000 2.309 288 N HA -0.018 4.722 4.740 -0.001 0.000 0.182 288 N C 0.273 175.779 175.510 -0.007 0.000 1.018 288 N CA 0.813 53.866 53.050 0.006 0.000 0.876 288 N CB 0.229 38.694 38.487 -0.036 0.000 0.972 288 N HN 0.537 nan 8.380 nan 0.000 0.434 289 N N 0.858 119.552 118.700 -0.009 0.000 2.384 289 N HA 0.315 5.054 4.740 -0.001 0.000 0.301 289 N C -2.574 173.039 175.510 0.172 0.000 1.133 289 N CA -1.213 51.829 53.050 -0.012 0.000 0.853 289 N CB 2.158 40.495 38.487 -0.249 0.000 1.241 289 N HN -0.015 nan 8.380 nan 0.000 0.502 290 P HA 0.047 nan 4.420 nan 0.000 0.271 290 P C -0.177 177.266 177.300 0.238 0.000 1.218 290 P CA -0.168 63.022 63.100 0.150 0.000 0.780 290 P CB 0.794 32.549 31.700 0.092 0.000 0.901 291 V N 3.523 123.537 119.914 0.167 0.000 2.157 291 V HA 0.158 4.277 4.120 -0.001 0.000 0.241 291 V C 1.070 177.226 176.094 0.104 0.000 1.349 291 V CA 0.665 63.037 62.300 0.121 0.000 1.319 291 V CB -1.360 30.468 31.823 0.008 0.000 1.421 291 V HN 0.885 nan 8.190 nan 0.000 0.501 292 T N -0.905 113.753 114.554 0.173 0.000 2.792 292 T HA 0.409 4.759 4.350 -0.001 0.000 0.303 292 T C 0.690 175.519 174.700 0.215 0.000 1.310 292 T CA -0.393 61.802 62.100 0.159 0.000 1.007 292 T CB 1.670 70.605 68.868 0.112 0.000 1.335 292 T HN -0.203 nan 8.240 nan 0.000 0.504 293 V N 1.188 121.216 119.914 0.190 0.000 2.332 293 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 293 V C 2.952 179.105 176.094 0.098 0.000 1.055 293 V CA 1.844 64.224 62.300 0.133 0.000 1.038 293 V CB -0.788 31.054 31.823 0.032 0.000 0.651 293 V HN 0.830 nan 8.190 nan 0.000 0.450 294 Q N 0.108 119.964 119.800 0.093 0.000 2.119 294 Q HA -0.115 4.224 4.340 -0.001 0.000 0.201 294 Q C 2.373 178.423 176.000 0.083 0.000 0.972 294 Q CA 1.871 57.724 55.803 0.082 0.000 0.847 294 Q CB -0.770 28.020 28.738 0.087 0.000 0.903 294 Q HN 0.675 nan 8.270 nan 0.000 0.433 295 G N 0.638 109.508 108.800 0.118 0.000 2.433 295 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.216 295 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.216 295 G C 1.325 176.289 174.900 0.107 0.000 1.186 295 G CA 0.915 46.085 45.100 0.117 0.000 0.779 295 G HN 0.421 nan 8.290 nan 0.000 0.543 296 Q N 0.222 120.188 119.800 0.277 0.000 2.112 296 Q HA -0.116 4.223 4.340 -0.001 0.000 0.206 296 Q C 2.794 178.874 176.000 0.133 0.000 0.987 296 Q CA 1.778 57.788 55.803 0.344 0.000 0.858 296 Q CB -0.344 28.624 28.738 0.384 0.000 0.905 296 Q HN 0.412 nan 8.270 nan 0.000 0.420 297 A N 1.075 123.932 122.820 0.062 0.000 1.902 297 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 297 A C 1.818 179.389 177.584 -0.023 0.000 1.181 297 A CA 1.612 53.644 52.037 -0.008 0.000 0.623 297 A CB -0.690 18.304 19.000 -0.011 0.000 0.818 297 A HN 0.463 nan 8.150 nan 0.000 0.443 298 N N 0.559 119.244 118.700 -0.025 0.000 2.069 298 N HA -0.160 4.579 4.740 -0.001 0.000 0.191 298 N C 1.970 177.418 175.510 -0.104 0.000 1.031 298 N CA 1.677 54.693 53.050 -0.058 0.000 0.852 298 N CB -0.692 37.755 38.487 -0.067 0.000 1.018 298 N HN 0.467 nan 8.380 nan 0.000 0.423 299 A N 1.020 123.730 122.820 -0.184 0.000 1.873 299 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 299 A C 2.580 180.121 177.584 -0.073 0.000 1.193 299 A CA 2.022 53.910 52.037 -0.248 0.000 0.629 299 A CB -1.030 17.671 19.000 -0.498 0.000 0.826 299 A HN 0.122 nan 8.150 nan 0.000 0.447 300 V N 0.492 120.409 119.914 0.004 0.000 2.295 300 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 300 V C 2.750 178.841 176.094 -0.005 0.000 1.049 300 V CA 2.157 64.488 62.300 0.051 0.000 1.024 300 V CB -0.912 30.936 31.823 0.042 0.000 0.648 300 V HN 0.634 nan 8.190 nan 0.000 0.447 301 R N 0.366 120.838 120.500 -0.046 0.000 2.127 301 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 301 R C 1.779 178.050 176.300 -0.049 0.000 1.134 301 R CA 2.035 58.104 56.100 -0.052 0.000 0.975 301 R CB -0.674 29.599 30.300 -0.044 0.000 0.865 301 R HN 0.510 nan 8.270 nan 0.000 0.447 302 D N -0.314 120.055 120.400 -0.051 0.000 2.194 302 D HA -0.059 4.581 4.640 -0.001 0.000 0.204 302 D C 1.926 178.190 176.300 -0.060 0.000 0.964 302 D CA 0.711 54.676 54.000 -0.059 0.000 0.846 302 D CB 0.127 40.885 40.800 -0.071 0.000 0.962 302 D HN 0.052 nan 8.370 nan 0.000 0.490 303 V N 0.960 120.853 119.914 -0.034 0.000 2.379 303 V HA -0.149 3.971 4.120 -0.001 0.000 0.245 303 V C 2.461 178.567 176.094 0.020 0.000 1.044 303 V CA 0.869 63.147 62.300 -0.036 0.000 1.036 303 V CB -0.242 31.609 31.823 0.045 0.000 0.664 303 V HN 0.185 nan 8.190 nan 0.000 0.453 304 I N 0.042 120.637 120.570 0.041 0.000 2.226 304 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 304 I C 2.680 178.755 176.117 -0.070 0.000 1.100 304 I CA 1.821 63.138 61.300 0.028 0.000 1.374 304 I CB -0.316 37.643 38.000 -0.069 0.000 1.057 304 I HN 0.361 nan 8.210 nan 0.000 0.413 305 Q N 1.351 121.104 119.800 -0.078 0.000 2.020 305 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 305 Q C 2.198 178.173 176.000 -0.042 0.000 0.982 305 Q CA 2.456 58.213 55.803 -0.077 0.000 0.838 305 Q CB -0.378 28.321 28.738 -0.065 0.000 0.899 305 Q HN 0.475 nan 8.270 nan 0.000 0.423 306 A N -0.544 122.250 122.820 -0.044 0.000 1.940 306 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 306 A C 2.271 179.859 177.584 0.006 0.000 1.176 306 A CA 1.834 53.843 52.037 -0.047 0.000 0.631 306 A CB -0.826 18.101 19.000 -0.121 0.000 0.814 306 A HN 0.303 nan 8.150 nan 0.000 0.446 307 V N -0.751 119.201 119.914 0.064 0.000 2.453 307 V HA -0.142 3.978 4.120 -0.001 0.000 0.247 307 V C 2.743 178.950 176.094 0.187 0.000 1.048 307 V CA 2.076 64.467 62.300 0.151 0.000 1.049 307 V CB -0.467 31.517 31.823 0.269 0.000 0.672 307 V HN 0.662 nan 8.190 nan 0.000 0.457 308 S N -0.119 115.673 115.700 0.153 0.000 2.402 308 S HA -0.203 4.266 4.470 -0.001 0.000 0.229 308 S C 1.631 176.269 174.600 0.062 0.000 1.021 308 S CA 1.442 59.708 58.200 0.110 0.000 0.974 308 S CB -0.420 62.737 63.200 -0.071 0.000 0.800 308 S HN 0.604 nan 8.310 nan 0.000 0.484 309 D N 0.888 121.307 120.400 0.032 0.000 2.378 309 D HA 0.003 4.643 4.640 -0.001 0.000 0.222 309 D C 1.712 178.030 176.300 0.030 0.000 0.980 309 D CA 0.362 54.373 54.000 0.018 0.000 0.907 309 D CB -0.056 40.744 40.800 0.000 0.000 0.899 309 D HN 0.308 nan 8.370 nan 0.000 0.527 310 V N -0.181 119.763 119.914 0.051 0.000 2.667 310 V HA 0.121 4.240 4.120 -0.001 0.000 0.252 310 V C 1.551 177.673 176.094 0.045 0.000 1.065 310 V CA 1.157 63.486 62.300 0.049 0.000 1.083 310 V CB -0.607 31.256 31.823 0.068 0.000 0.692 310 V HN 0.415 nan 8.190 nan 0.000 0.468 311 G N -0.199 108.635 108.800 0.057 0.000 2.416 311 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.203 311 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.203 311 G C 0.356 175.296 174.900 0.067 0.000 1.227 311 G CA 0.062 45.193 45.100 0.050 0.000 1.041 311 G HN 0.065 nan 8.290 nan 0.000 0.546 312 E N -0.021 120.211 120.200 0.053 0.000 2.130 312 E HA -0.181 4.169 4.350 -0.001 0.000 0.196 312 E C 2.890 179.525 176.600 0.059 0.000 0.998 312 E CA 1.959 58.392 56.400 0.056 0.000 0.806 312 E CB -0.500 29.224 29.700 0.040 0.000 0.738 312 E HN 0.931 nan 8.360 nan 0.000 0.459 313 A N 1.410 124.261 122.820 0.052 0.000 1.972 313 A HA -0.039 4.280 4.320 -0.001 0.000 0.219 313 A C 1.752 179.374 177.584 0.064 0.000 1.169 313 A CA 1.214 53.282 52.037 0.052 0.000 0.635 313 A CB -0.685 18.343 19.000 0.046 0.000 0.810 313 A HN 0.205 nan 8.150 nan 0.000 0.446 314 G N 0.366 109.218 108.800 0.088 0.000 2.389 314 G HA2 0.383 4.343 3.960 -0.001 0.000 0.287 314 G HA3 0.383 4.343 3.960 -0.001 0.000 0.287 314 G C 0.713 175.653 174.900 0.066 0.000 1.126 314 G CA 0.202 45.368 45.100 0.110 0.000 1.073 314 G HN 0.716 nan 8.290 nan 0.000 0.429 315 I N 0.948 121.479 120.570 -0.064 0.000 3.462 315 I HA 0.530 4.700 4.170 -0.001 0.000 0.290 315 I C 0.836 176.547 176.117 -0.677 0.000 1.236 315 I CA 0.165 61.332 61.300 -0.222 0.000 1.418 315 I CB 0.462 38.387 38.000 -0.126 0.000 1.102 315 I HN 0.513 nan 8.210 nan 0.000 0.441 316 G N 0.429 108.795 108.800 -0.722 0.000 2.322 316 G HA2 0.486 4.445 3.960 -0.001 0.000 0.295 316 G HA3 0.486 4.445 3.960 -0.001 0.000 0.295 316 G C -1.851 172.847 174.900 -0.337 0.000 1.369 316 G CA -0.395 44.058 45.100 -1.079 0.000 0.821 316 G HN -0.074 nan 8.290 nan 0.000 0.536 317 V N -0.184 119.629 119.914 -0.169 0.000 2.789 317 V HA 0.741 4.860 4.120 -0.001 0.000 0.311 317 V C -1.326 174.783 176.094 0.026 0.000 1.073 317 V CA -0.637 61.736 62.300 0.122 0.000 0.921 317 V CB 1.963 33.974 31.823 0.314 0.000 1.009 317 V HN 0.642 nan 8.190 nan 0.000 0.426 318 F N 2.695 122.732 119.950 0.145 0.000 2.477 318 F HA 0.492 5.018 4.527 -0.001 0.000 0.335 318 F C -0.428 175.545 175.800 0.289 0.000 1.130 318 F CA -0.536 57.576 58.000 0.186 0.000 0.948 318 F CB 1.540 40.603 39.000 0.104 0.000 1.154 318 F HN 0.494 nan 8.300 nan 0.000 0.439 319 Y N 3.488 124.051 120.300 0.439 0.000 2.359 319 Y HA 0.174 4.723 4.550 -0.001 0.000 0.334 319 Y C -0.667 175.526 175.900 0.488 0.000 1.058 319 Y CA -0.861 57.510 58.100 0.451 0.000 1.244 319 Y CB 0.622 39.365 38.460 0.472 0.000 1.187 319 Y HN 0.660 nan 8.280 nan 0.000 0.510 320 W N 7.762 129.197 121.300 0.225 0.000 2.335 320 W HA 0.270 4.929 4.660 -0.001 0.000 0.306 320 W C -0.352 176.486 176.519 0.531 0.000 1.216 320 W CA -0.640 56.930 57.345 0.376 0.000 1.237 320 W CB 0.321 30.002 29.460 0.369 0.000 1.243 320 W HN 0.628 nan 8.180 nan 0.000 0.493 321 E N 5.458 125.504 120.200 -0.256 0.000 2.332 321 E HA -0.217 4.132 4.350 -0.001 0.000 0.162 321 E C -1.854 174.888 176.600 0.236 0.000 1.637 321 E CA 0.652 56.920 56.400 -0.220 0.000 0.654 321 E CB -0.712 28.594 29.700 -0.657 0.000 1.072 321 E HN 0.486 nan 8.360 nan 0.000 0.336 322 P HA 0.082 nan 4.420 nan 0.000 0.249 322 P C 0.383 177.861 177.300 0.297 0.000 1.229 322 P CA 0.645 63.916 63.100 0.284 0.000 0.788 322 P CB 0.587 32.337 31.700 0.084 0.000 1.072 323 A N -1.306 121.620 122.820 0.176 0.000 2.594 323 A HA 0.203 4.522 4.320 -0.001 0.000 0.292 323 A C -0.001 177.750 177.584 0.278 0.000 1.026 323 A CA -0.440 51.685 52.037 0.147 0.000 0.983 323 A CB -0.686 18.091 19.000 -0.371 0.000 1.233 323 A HN 0.091 nan 8.150 nan 0.000 0.519 324 W N 3.179 124.558 121.300 0.132 0.000 1.694 324 W HA 0.331 4.990 4.660 -0.000 0.000 0.425 324 W C 0.267 176.904 176.519 0.196 0.000 0.615 324 W CA -1.498 55.925 57.345 0.130 0.000 2.237 324 W CB -0.562 28.931 29.460 0.055 0.000 1.478 324 W HN 0.478 nan 8.180 nan 0.000 0.427 325 I N 1.450 122.320 120.570 0.500 0.000 3.004 325 I HA 0.354 4.524 4.170 -0.001 0.000 0.287 325 I C -1.599 174.716 176.117 0.329 0.000 1.144 325 I CA -2.032 59.505 61.300 0.395 0.000 1.353 325 I CB 0.039 38.230 38.000 0.318 0.000 1.417 325 I HN -0.109 nan 8.210 nan 0.000 0.602 326 P HA -0.032 nan 4.420 nan 0.000 0.269 326 P C 0.712 178.127 177.300 0.192 0.000 1.209 326 P CA -0.193 63.019 63.100 0.186 0.000 0.776 326 P CB 1.303 33.005 31.700 0.003 0.000 0.876 327 V N -0.364 119.704 119.914 0.257 0.000 3.541 327 V HA 0.415 4.534 4.120 -0.001 0.000 0.267 327 V C 0.749 176.878 176.094 0.060 0.000 1.213 327 V CA 1.032 63.433 62.300 0.168 0.000 1.149 327 V CB -0.850 31.101 31.823 0.212 0.000 0.822 327 V HN 0.792 nan 8.190 nan 0.000 0.462 328 G N -0.914 107.911 108.800 0.042 0.000 2.489 328 G HA2 0.503 4.462 3.960 -0.001 0.000 0.291 328 G HA3 0.503 4.462 3.960 -0.001 0.000 0.291 328 G C -3.582 171.285 174.900 -0.056 0.000 1.487 328 G CA -1.013 44.068 45.100 -0.032 0.000 0.795 328 G HN 0.049 nan 8.290 nan 0.000 0.513 329 P HA 0.251 nan 4.420 nan 0.000 0.267 329 P C 1.064 178.277 177.300 -0.145 0.000 1.201 329 P CA 0.686 63.720 63.100 -0.111 0.000 0.775 329 P CB 0.919 32.526 31.700 -0.154 0.000 0.854 330 A N 2.999 125.798 122.820 -0.034 0.000 1.978 330 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 330 A C 1.596 179.194 177.584 0.023 0.000 1.170 330 A CA 1.519 53.563 52.037 0.012 0.000 0.636 330 A CB -1.426 17.595 19.000 0.035 0.000 0.810 330 A HN 0.786 nan 8.150 nan 0.000 0.448 331 H N -1.483 117.595 119.070 0.013 0.000 2.556 331 H HA 0.193 4.749 4.556 -0.001 0.000 0.273 331 H C 0.263 175.591 175.328 0.001 0.000 1.030 331 H CA 0.433 56.488 56.048 0.011 0.000 1.156 331 H CB -0.156 29.613 29.762 0.012 0.000 1.326 331 H HN 0.392 nan 8.280 nan 0.000 0.609 332 R N 0.797 121.115 120.500 -0.304 0.000 2.662 332 R HA 0.197 4.536 4.340 -0.001 0.000 0.396 332 R C 1.581 177.773 176.300 -0.181 0.000 1.096 332 R CA -0.327 55.617 56.100 -0.260 0.000 1.081 332 R CB 0.266 30.359 30.300 -0.345 0.000 1.382 332 R HN 0.266 nan 8.270 nan 0.000 0.580 333 L N 1.146 122.308 121.223 -0.102 0.000 2.011 333 L HA -0.311 4.028 4.340 -0.001 0.000 0.225 333 L C 2.014 178.792 176.870 -0.155 0.000 1.084 333 L CA 1.781 56.571 54.840 -0.084 0.000 0.791 333 L CB -0.003 42.079 42.059 0.038 0.000 0.898 333 L HN 0.197 nan 8.230 nan 0.000 0.440 334 E N -0.370 119.781 120.200 -0.082 0.000 2.085 334 E HA -0.275 4.075 4.350 -0.001 0.000 0.194 334 E C 2.085 178.611 176.600 -0.123 0.000 0.994 334 E CA 1.281 57.639 56.400 -0.070 0.000 0.801 334 E CB -0.199 29.485 29.700 -0.027 0.000 0.743 334 E HN 0.252 nan 8.360 nan 0.000 0.453 335 K N 0.828 121.139 120.400 -0.149 0.000 2.228 335 K HA -0.001 4.318 4.320 -0.001 0.000 0.202 335 K C 1.552 177.996 176.600 -0.259 0.000 1.051 335 K CA 0.627 56.822 56.287 -0.153 0.000 0.960 335 K CB -0.008 32.419 32.500 -0.121 0.000 0.743 335 K HN -0.021 nan 8.250 nan 0.000 0.458 336 N N 0.607 119.045 118.700 -0.435 0.000 2.171 336 N HA -0.076 4.663 4.740 -0.001 0.000 0.184 336 N C 1.262 176.082 175.510 -1.150 0.000 1.021 336 N CA 0.962 53.517 53.050 -0.825 0.000 0.854 336 N CB -0.049 37.808 38.487 -1.049 0.000 0.994 336 N HN 0.183 nan 8.380 nan 0.000 0.426 337 K N 0.942 120.836 120.400 -0.842 0.000 2.113 337 K HA -0.095 4.224 4.320 -0.001 0.000 0.208 337 K C 1.976 178.540 176.600 -0.061 0.000 1.047 337 K CA 1.308 57.428 56.287 -0.280 0.000 0.928 337 K CB -0.146 32.366 32.500 0.020 0.000 0.716 337 K HN 0.150 nan 8.250 nan 0.000 0.446 338 A N 1.424 124.174 122.820 -0.116 0.000 1.877 338 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 338 A C 2.145 179.741 177.584 0.021 0.000 1.186 338 A CA 1.301 53.325 52.037 -0.022 0.000 0.620 338 A CB -0.628 18.351 19.000 -0.034 0.000 0.822 338 A HN 0.157 nan 8.150 nan 0.000 0.443 339 L N -1.863 119.350 121.223 -0.018 0.000 1.994 339 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 339 L C 2.771 179.824 176.870 0.306 0.000 1.071 339 L CA 1.236 56.174 54.840 0.162 0.000 0.745 339 L CB -0.624 41.492 42.059 0.094 0.000 0.892 339 L HN 0.569 nan 8.230 nan 0.000 0.431 340 W N 0.558 121.985 121.300 0.211 0.000 2.321 340 W HA -0.237 4.423 4.660 -0.001 0.000 0.306 340 W C 2.597 179.230 176.519 0.189 0.000 1.217 340 W CA 1.327 58.804 57.345 0.220 0.000 1.257 340 W CB -0.930 28.657 29.460 0.212 0.000 1.145 340 W HN 0.232 nan 8.180 nan 0.000 0.509 341 E N -0.529 119.902 120.200 0.385 0.000 2.072 341 E HA -0.112 4.238 4.350 -0.001 0.000 0.190 341 E C 2.199 178.884 176.600 0.142 0.000 0.982 341 E CA 2.120 58.686 56.400 0.276 0.000 0.803 341 E CB -0.373 29.468 29.700 0.236 0.000 0.755 341 E HN -0.017 nan 8.360 nan 0.000 0.453 342 T N -0.867 113.693 114.554 0.011 0.000 2.770 342 T HA -0.091 4.258 4.350 -0.001 0.000 0.263 342 T C 0.943 175.401 174.700 -0.404 0.000 1.039 342 T CA 1.313 63.241 62.100 -0.287 0.000 1.142 342 T CB -0.280 68.262 68.868 -0.544 0.000 0.868 342 T HN 0.246 nan 8.240 nan 0.000 0.435 343 Y N 0.282 120.652 120.300 0.116 0.000 2.458 343 Y HA 0.428 4.977 4.550 -0.001 0.000 0.256 343 Y C 1.736 177.717 175.900 0.135 0.000 1.159 343 Y CA -0.375 57.790 58.100 0.108 0.000 1.261 343 Y CB 0.128 38.653 38.460 0.108 0.000 1.119 343 Y HN 0.286 nan 8.280 nan 0.000 0.524 344 G N 0.878 109.843 108.800 0.275 0.000 2.273 344 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.280 344 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.280 344 G C 0.788 175.891 174.900 0.339 0.000 1.047 344 G CA 0.673 45.931 45.100 0.263 0.000 0.869 344 G HN 0.474 nan 8.290 nan 0.000 0.502 345 S N -1.239 114.720 115.700 0.432 0.000 2.631 345 S HA 0.511 4.981 4.470 -0.001 0.000 0.217 345 S C 1.313 176.268 174.600 0.592 0.000 0.958 345 S CA 0.553 59.031 58.200 0.462 0.000 0.920 345 S CB 0.937 64.413 63.200 0.460 0.000 0.776 345 S HN 1.400 nan 8.310 nan 0.000 0.517 346 G N 0.698 109.767 108.800 0.448 0.000 2.753 346 G HA2 0.420 4.379 3.960 -0.001 0.000 0.285 346 G HA3 0.420 4.379 3.960 -0.001 0.000 0.285 346 G C 0.463 175.650 174.900 0.479 0.000 1.344 346 G CA -0.553 44.632 45.100 0.141 0.000 1.050 346 G HN 0.456 nan 8.290 nan 0.000 0.532 347 W N -0.417 120.924 121.300 0.069 0.000 2.584 347 W HA 0.515 5.174 4.660 -0.001 0.000 0.264 347 W C -0.101 176.807 176.519 0.647 0.000 1.264 347 W CA 0.612 58.165 57.345 0.347 0.000 1.306 347 W CB -0.417 28.979 29.460 -0.107 0.000 1.110 347 W HN 0.748 nan 8.180 nan 0.000 0.606 348 A N 1.178 123.743 122.820 -0.426 0.000 2.594 348 A HA 0.489 4.809 4.320 -0.001 0.000 0.296 348 A C -0.528 176.976 177.584 -0.134 0.000 1.056 348 A CA -0.025 51.786 52.037 -0.377 0.000 0.693 348 A CB 0.701 18.988 19.000 -1.188 0.000 1.278 348 A HN 0.174 nan 8.150 nan 0.000 0.408 349 T N -1.418 113.096 114.554 -0.065 0.000 2.950 349 T HA 0.582 4.932 4.350 -0.001 0.000 0.288 349 T C 1.368 175.828 174.700 -0.401 0.000 1.035 349 T CA 0.307 62.383 62.100 -0.040 0.000 1.028 349 T CB 1.319 70.277 68.868 0.149 0.000 1.109 349 T HN 1.780 nan 8.240 nan 0.000 0.514 350 S N 0.178 115.298 115.700 -0.966 0.000 2.419 350 S HA -0.177 4.292 4.470 -0.001 0.000 0.235 350 S C 1.551 175.689 174.600 -0.770 0.000 1.019 350 S CA 0.835 58.141 58.200 -1.490 0.000 0.982 350 S CB -1.267 60.964 63.200 -1.614 0.000 0.789 350 S HN 0.768 nan 8.310 nan 0.000 0.490 351 Y N 2.021 122.083 120.300 -0.397 0.000 2.483 351 Y HA 0.184 4.733 4.550 -0.001 0.000 0.291 351 Y C 2.621 178.311 175.900 -0.349 0.000 1.143 351 Y CA 0.325 58.273 58.100 -0.253 0.000 1.289 351 Y CB -0.704 37.687 38.460 -0.115 0.000 0.983 351 Y HN 0.428 nan 8.280 nan 0.000 0.556 352 A N 0.023 122.598 122.820 -0.407 0.000 2.206 352 A HA 0.152 4.472 4.320 -0.001 0.000 0.211 352 A C 2.341 179.578 177.584 -0.578 0.000 1.158 352 A CA 0.862 52.373 52.037 -0.878 0.000 0.761 352 A CB -0.799 17.651 19.000 -0.918 0.000 0.801 352 A HN 0.380 nan 8.150 nan 0.000 0.473 353 A N 1.187 123.795 122.820 -0.354 0.000 1.978 353 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 353 A C 1.927 179.396 177.584 -0.191 0.000 1.170 353 A CA 1.663 53.572 52.037 -0.214 0.000 0.636 353 A CB -0.526 18.366 19.000 -0.181 0.000 0.810 353 A HN 0.814 nan 8.150 nan 0.000 0.448 354 E N -2.326 117.745 120.200 -0.215 0.000 2.204 354 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 354 E C 1.737 178.271 176.600 -0.111 0.000 0.990 354 E CA 1.447 57.771 56.400 -0.126 0.000 0.821 354 E CB -0.383 29.285 29.700 -0.053 0.000 0.750 354 E HN 0.747 nan 8.360 nan 0.000 0.477 355 Y N 0.410 120.462 120.300 -0.413 0.000 2.522 355 Y HA 0.125 4.675 4.550 -0.001 0.000 0.277 355 Y C 0.189 175.978 175.900 -0.186 0.000 1.104 355 Y CA 0.534 58.437 58.100 -0.328 0.000 1.260 355 Y CB 1.041 39.159 38.460 -0.569 0.000 1.151 355 Y HN -0.008 nan 8.280 nan 0.000 0.539 356 D N 0.300 120.665 120.400 -0.058 0.000 2.363 356 D HA 0.198 4.837 4.640 -0.001 0.000 0.258 356 D C -2.283 174.025 176.300 0.014 0.000 1.259 356 D CA -2.345 51.676 54.000 0.036 0.000 0.921 356 D CB 1.332 42.271 40.800 0.233 0.000 1.201 356 D HN 0.037 nan 8.370 nan 0.000 0.524 357 P HA -0.060 nan 4.420 nan 0.000 0.222 357 P C 0.900 178.205 177.300 0.008 0.000 1.153 357 P CA 0.684 63.770 63.100 -0.024 0.000 0.798 357 P CB 0.907 32.579 31.700 -0.046 0.000 0.796 358 E N 0.328 120.554 120.200 0.042 0.000 2.016 358 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 358 E C 1.305 177.993 176.600 0.147 0.000 0.985 358 E CA 1.320 57.760 56.400 0.068 0.000 0.802 358 E CB -0.248 29.498 29.700 0.076 0.000 0.762 358 E HN 0.273 nan 8.360 nan 0.000 0.448 359 D N 0.236 120.790 120.400 0.258 0.000 2.296 359 D HA 0.050 4.690 4.640 -0.001 0.000 0.248 359 D C 1.769 178.405 176.300 0.560 0.000 1.162 359 D CA 1.061 55.344 54.000 0.471 0.000 0.956 359 D CB -0.322 40.775 40.800 0.495 0.000 1.011 359 D HN 0.100 nan 8.370 nan 0.000 0.404 360 A N 0.564 123.741 122.820 0.595 0.000 2.093 360 A HA -0.125 4.194 4.320 -0.001 0.000 0.222 360 A C 2.192 179.949 177.584 0.287 0.000 1.162 360 A CA 2.252 54.498 52.037 0.349 0.000 0.655 360 A CB -1.448 17.626 19.000 0.124 0.000 0.805 360 A HN 0.335 nan 8.150 nan 0.000 0.461 361 G N 0.383 109.297 108.800 0.189 0.000 2.446 361 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 361 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 361 G C 1.122 176.129 174.900 0.179 0.000 1.168 361 G CA 1.341 46.501 45.100 0.100 0.000 0.771 361 G HN 0.748 nan 8.290 nan 0.000 0.551 362 K N -2.020 118.372 120.400 -0.013 0.000 2.826 362 K HA 0.403 4.722 4.320 -0.001 0.000 0.206 362 K C -0.327 175.910 176.600 -0.605 0.000 1.116 362 K CA -0.591 55.516 56.287 -0.299 0.000 1.045 362 K CB -0.333 31.859 32.500 -0.512 0.000 0.758 362 K HN 0.506 nan 8.250 nan 0.000 0.465 363 W N 0.972 122.345 121.300 0.123 0.000 1.479 363 W HA 0.301 4.960 4.660 -0.001 0.000 0.224 363 W C -0.538 176.220 176.519 0.398 0.000 0.799 363 W CA -1.214 56.231 57.345 0.166 0.000 1.149 363 W CB 0.594 30.212 29.460 0.263 0.000 0.935 363 W HN 0.024 nan 8.180 nan 0.000 0.454 364 F N 1.245 121.486 119.950 0.485 0.000 2.553 364 F HA 0.686 5.212 4.527 -0.001 0.000 0.356 364 F C 0.631 176.626 175.800 0.325 0.000 1.142 364 F CA 0.807 58.934 58.000 0.211 0.000 1.322 364 F CB -0.038 38.947 39.000 -0.024 0.000 1.126 364 F HN -0.064 nan 8.300 nan 0.000 0.599 365 G N 1.213 110.139 108.800 0.211 0.000 2.485 365 G HA2 0.460 4.419 3.960 -0.001 0.000 0.182 365 G HA3 0.460 4.419 3.960 -0.001 0.000 0.182 365 G C -0.346 173.996 174.900 -0.931 0.000 1.172 365 G CA -0.264 44.786 45.100 -0.085 0.000 0.996 365 G HN 1.044 nan 8.290 nan 0.000 0.496 366 G N -0.530 107.029 108.800 -2.068 0.000 2.829 366 G HA2 0.488 4.447 3.960 -0.001 0.000 0.173 366 G HA3 0.488 4.447 3.960 -0.001 0.000 0.173 366 G C 0.318 174.577 174.900 -1.070 0.000 1.476 366 G CA 0.959 44.670 45.100 -2.314 0.000 1.072 366 G HN 1.368 nan 8.290 nan 0.000 0.577 367 S N -0.846 114.456 115.700 -0.663 0.000 2.565 367 S HA 0.474 4.943 4.470 -0.001 0.000 0.274 367 S C 0.810 175.165 174.600 -0.408 0.000 1.309 367 S CA 0.249 58.076 58.200 -0.622 0.000 1.043 367 S CB 1.213 64.143 63.200 -0.449 0.000 0.939 367 S HN 1.091 nan 8.310 nan 0.000 0.504 368 A N 3.313 125.854 122.820 -0.466 0.000 2.470 368 A HA 0.371 4.690 4.320 -0.001 0.000 0.251 368 A C 0.766 178.219 177.584 -0.219 0.000 1.245 368 A CA 0.252 52.123 52.037 -0.277 0.000 0.932 368 A CB 0.045 18.830 19.000 -0.357 0.000 1.037 368 A HN 1.444 nan 8.150 nan 0.000 0.522 369 V N -2.614 117.178 119.914 -0.205 0.000 3.111 369 V HA 0.154 4.274 4.120 -0.001 0.000 0.343 369 V C 0.706 176.875 176.094 0.126 0.000 1.417 369 V CA 0.347 62.644 62.300 -0.004 0.000 1.142 369 V CB -0.356 31.539 31.823 0.120 0.000 1.114 369 V HN 0.440 nan 8.190 nan 0.000 0.520 370 D N 2.028 122.485 120.400 0.095 0.000 2.264 370 D HA -0.217 4.422 4.640 -0.001 0.000 0.208 370 D C 1.271 177.850 176.300 0.465 0.000 0.966 370 D CA 1.474 55.639 54.000 0.274 0.000 0.864 370 D CB -0.241 40.655 40.800 0.160 0.000 0.933 370 D HN 0.678 nan 8.370 nan 0.000 0.499 371 N N 0.446 119.318 118.700 0.288 0.000 2.314 371 N HA -0.076 4.664 4.740 -0.001 0.000 0.200 371 N C 0.710 176.334 175.510 0.191 0.000 1.135 371 N CA 0.023 53.161 53.050 0.147 0.000 0.835 371 N CB 0.243 38.704 38.487 -0.044 0.000 0.989 371 N HN 0.311 nan 8.380 nan 0.000 0.478 372 Q N -0.484 119.550 119.800 0.391 0.000 2.139 372 Q HA 0.372 4.712 4.340 -0.001 0.000 0.219 372 Q C -0.105 176.254 176.000 0.598 0.000 0.805 372 Q CA -0.382 55.710 55.803 0.482 0.000 1.024 372 Q CB 1.376 30.356 28.738 0.404 0.000 1.163 372 Q HN 0.397 nan 8.270 nan 0.000 0.485 373 A N 0.425 123.585 122.820 0.567 0.000 2.259 373 A HA 0.421 4.740 4.320 -0.001 0.000 0.278 373 A C 0.608 178.295 177.584 0.172 0.000 1.107 373 A CA -0.302 51.989 52.037 0.424 0.000 0.828 373 A CB 0.387 19.668 19.000 0.467 0.000 1.111 373 A HN 0.369 nan 8.150 nan 0.000 0.498 374 L N -0.717 120.566 121.223 0.100 0.000 2.667 374 L HA 0.282 4.622 4.340 -0.001 0.000 0.232 374 L C -0.960 175.717 176.870 -0.323 0.000 1.138 374 L CA 0.164 54.893 54.840 -0.186 0.000 0.921 374 L CB -0.335 41.571 42.059 -0.255 0.000 1.180 374 L HN 0.499 nan 8.230 nan 0.000 0.487 375 F N -0.065 119.841 119.950 -0.073 0.000 2.561 375 F HA 0.324 4.850 4.527 -0.001 0.000 0.321 375 F C 0.387 176.155 175.800 -0.053 0.000 1.065 375 F CA -1.694 56.300 58.000 -0.011 0.000 0.934 375 F CB 1.164 40.281 39.000 0.196 0.000 1.215 375 F HN -0.071 nan 8.300 nan 0.000 0.471 376 D N 0.314 120.769 120.400 0.091 0.000 2.433 376 D HA 0.097 4.736 4.640 -0.001 0.000 0.255 376 D C 0.961 177.425 176.300 0.274 0.000 1.226 376 D CA -0.258 53.759 54.000 0.029 0.000 1.015 376 D CB 0.181 40.939 40.800 -0.070 0.000 1.091 376 D HN 0.516 nan 8.370 nan 0.000 0.527 377 F N -0.968 119.098 119.950 0.194 0.000 2.307 377 F HA -0.107 4.420 4.527 -0.001 0.000 0.301 377 F C 1.984 177.835 175.800 0.085 0.000 1.076 377 F CA 0.303 58.394 58.000 0.152 0.000 1.383 377 F CB -0.055 39.031 39.000 0.144 0.000 1.055 377 F HN 0.082 nan 8.300 nan 0.000 0.526 378 K N 0.213 120.755 120.400 0.238 0.000 2.404 378 K HA 0.179 4.499 4.320 -0.001 0.000 0.194 378 K C 1.399 178.056 176.600 0.095 0.000 1.023 378 K CA 0.810 57.169 56.287 0.121 0.000 1.094 378 K CB 0.303 32.833 32.500 0.049 0.000 0.841 378 K HN 0.316 nan 8.250 nan 0.000 0.523 379 G N 2.131 110.985 108.800 0.091 0.000 2.157 379 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.248 379 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.248 379 G C -0.097 175.033 174.900 0.384 0.000 0.979 379 G CA -0.129 44.972 45.100 0.002 0.000 0.650 379 G HN 0.287 nan 8.290 nan 0.000 0.529 380 R N 1.387 122.066 120.500 0.298 0.000 2.349 380 R HA 0.431 4.770 4.340 -0.001 0.000 0.299 380 R C -2.252 174.137 176.300 0.148 0.000 1.027 380 R CA -1.716 54.530 56.100 0.243 0.000 0.958 380 R CB 1.356 31.674 30.300 0.030 0.000 1.047 380 R HN 0.161 nan 8.270 nan 0.000 0.468 381 P HA -0.002 nan 4.420 nan 0.000 0.268 381 P C -0.580 176.472 177.300 -0.412 0.000 1.204 381 P CA 0.229 63.001 63.100 -0.548 0.000 0.768 381 P CB 0.765 32.137 31.700 -0.546 0.000 0.842 382 L N 5.628 126.549 121.223 -0.503 0.000 2.399 382 L HA 0.287 4.626 4.340 -0.001 0.000 0.265 382 L C -0.624 175.978 176.870 -0.446 0.000 1.089 382 L CA -2.135 52.455 54.840 -0.417 0.000 0.802 382 L CB 0.966 42.739 42.059 -0.476 0.000 1.180 382 L HN 0.252 nan 8.230 nan 0.000 0.454 383 P HA -0.145 nan 4.420 nan 0.000 0.222 383 P C 1.137 178.194 177.300 -0.404 0.000 1.147 383 P CA 1.064 63.913 63.100 -0.418 0.000 0.790 383 P CB 0.110 31.676 31.700 -0.224 0.000 0.780 384 S N -0.902 114.609 115.700 -0.317 0.000 2.547 384 S HA -0.071 4.398 4.470 -0.001 0.000 0.235 384 S C 1.795 176.191 174.600 -0.340 0.000 0.980 384 S CA 0.228 58.273 58.200 -0.259 0.000 0.941 384 S CB -1.270 61.820 63.200 -0.183 0.000 0.763 384 S HN 0.022 nan 8.310 nan 0.000 0.532 385 L N 1.856 122.831 121.223 -0.412 0.000 2.291 385 L HA 0.126 4.465 4.340 -0.001 0.000 0.214 385 L C 1.822 178.581 176.870 -0.185 0.000 1.120 385 L CA 1.552 56.198 54.840 -0.323 0.000 0.799 385 L CB -0.787 41.034 42.059 -0.398 0.000 0.925 385 L HN 0.424 nan 8.230 nan 0.000 0.446 386 H N -2.327 116.518 119.070 -0.374 0.000 2.556 386 H HA -0.013 4.542 4.556 -0.001 0.000 0.268 386 H C 2.172 177.072 175.328 -0.713 0.000 0.996 386 H CA 0.323 56.019 56.048 -0.587 0.000 1.157 386 H CB 0.393 29.631 29.762 -0.873 0.000 1.355 386 H HN 0.263 nan 8.280 nan 0.000 0.597 387 V N 0.471 120.142 119.914 -0.406 0.000 2.392 387 V HA -0.284 3.836 4.120 -0.001 0.000 0.249 387 V C 1.627 177.537 176.094 -0.306 0.000 1.059 387 V CA 1.724 63.804 62.300 -0.366 0.000 1.051 387 V CB -0.578 30.985 31.823 -0.434 0.000 0.658 387 V HN 0.387 nan 8.190 nan 0.000 0.455 388 F N 0.013 119.908 119.950 -0.092 0.000 2.333 388 F HA -0.172 4.355 4.527 -0.001 0.000 0.300 388 F C 2.471 178.244 175.800 -0.045 0.000 1.083 388 F CA 1.725 59.701 58.000 -0.040 0.000 1.395 388 F CB -0.155 38.829 39.000 -0.026 0.000 1.056 388 F HN 0.276 nan 8.300 nan 0.000 0.529 389 Q N -1.257 118.567 119.800 0.039 0.000 2.287 389 Q HA -0.048 4.292 4.340 -0.001 0.000 0.201 389 Q C 1.984 178.064 176.000 0.135 0.000 0.946 389 Q CA 0.730 56.556 55.803 0.038 0.000 0.868 389 Q CB -0.470 28.233 28.738 -0.059 0.000 0.967 389 Q HN 0.506 nan 8.270 nan 0.000 0.516 390 Y N 1.124 121.411 120.300 -0.020 0.000 2.241 390 Y HA -0.242 4.307 4.550 -0.001 0.000 0.286 390 Y C 2.556 178.427 175.900 -0.048 0.000 1.166 390 Y CA 0.701 58.772 58.100 -0.049 0.000 1.203 390 Y CB -0.291 38.131 38.460 -0.064 0.000 0.977 390 Y HN 0.088 nan 8.280 nan 0.000 0.529 391 V N -2.062 117.916 119.914 0.107 0.000 2.568 391 V HA -0.251 3.869 4.120 -0.001 0.000 0.253 391 V C 1.338 177.434 176.094 0.003 0.000 1.072 391 V CA 2.040 64.352 62.300 0.019 0.000 1.084 391 V CB -0.454 31.346 31.823 -0.038 0.000 0.676 391 V HN 0.253 nan 8.190 nan 0.000 0.469 392 D N 1.261 121.683 120.400 0.035 0.000 2.103 392 D HA -0.062 4.577 4.640 -0.001 0.000 0.199 392 D C 2.465 178.781 176.300 0.026 0.000 0.978 392 D CA 2.502 56.517 54.000 0.025 0.000 0.829 392 D CB -0.212 40.615 40.800 0.046 0.000 0.981 392 D HN 0.762 nan 8.370 nan 0.000 0.464 393 T N -3.203 111.376 114.554 0.041 0.000 3.071 393 T HA 0.474 4.823 4.350 -0.001 0.000 0.239 393 T C 1.104 175.799 174.700 -0.009 0.000 0.997 393 T CA 0.599 62.713 62.100 0.023 0.000 1.134 393 T CB 0.992 69.875 68.868 0.025 0.000 0.928 393 T HN 0.320 nan 8.240 nan 0.000 0.453 394 G N 0.707 109.483 108.800 -0.040 0.000 2.408 394 G HA2 0.135 4.095 3.960 -0.001 0.000 0.682 394 G HA3 0.135 4.095 3.960 -0.001 0.000 0.682 394 G C -0.598 174.078 174.900 -0.373 0.000 1.303 394 G CA -0.588 44.438 45.100 -0.124 0.000 0.966 394 G HN 0.462 nan 8.290 nan 0.000 0.560 395 T N 3.712 117.975 114.554 -0.485 0.000 2.822 395 T HA 0.400 4.749 4.350 -0.001 0.000 0.288 395 T C -1.293 172.913 174.700 -0.822 0.000 0.991 395 T CA 0.615 62.245 62.100 -0.784 0.000 1.176 395 T CB 0.636 69.152 68.868 -0.587 0.000 0.951 395 T HN 0.632 nan 8.240 nan 0.000 0.526 396 P HA 0.334 nan 4.420 nan 0.000 0.274 396 P C -0.640 176.288 177.300 -0.619 0.000 1.246 396 P CA -0.449 62.335 63.100 -0.527 0.000 0.795 396 P CB 0.658 32.186 31.700 -0.286 0.000 1.006 397 F N 0.000 119.893 119.950 -0.095 0.000 2.286 397 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 397 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 397 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 397 F HN 0.000 nan 8.300 nan 0.000 0.574