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 3kr1_1_B DATA FIRST_RESID 14 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKVG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.305 177.300 0.008 0.000 1.155 14 P CA 0.000 63.105 63.100 0.008 0.000 0.800 14 P CB 0.000 31.704 31.700 0.007 0.000 0.726 15 D N 0.270 120.673 120.400 0.005 0.000 2.217 15 D HA 0.388 5.027 4.640 -0.001 0.000 0.243 15 D C 0.762 177.059 176.300 -0.005 0.000 1.054 15 D CA 0.158 54.159 54.000 0.002 0.000 0.838 15 D CB 1.940 42.742 40.800 0.002 0.000 1.162 15 D HN 0.401 nan 8.370 nan 0.000 0.472 16 S N 2.093 117.788 115.700 -0.009 0.000 2.486 16 S HA 0.057 4.526 4.470 -0.001 0.000 0.220 16 S C 1.901 176.472 174.600 -0.048 0.000 1.011 16 S CA 0.472 58.653 58.200 -0.032 0.000 0.921 16 S CB 0.221 63.406 63.200 -0.024 0.000 0.785 16 S HN 0.419 nan 8.310 nan 0.000 0.517 17 A N 3.383 126.190 122.820 -0.022 0.000 1.883 17 A HA 0.060 4.380 4.320 -0.001 0.000 0.217 17 A C 0.117 177.691 177.584 -0.016 0.000 1.186 17 A CA 1.671 53.699 52.037 -0.015 0.000 0.624 17 A CB -1.886 17.115 19.000 0.001 0.000 0.822 17 A HN 0.529 nan 8.150 nan 0.000 0.444 18 P HA -0.091 nan 4.420 nan 0.000 0.214 18 P C 1.827 179.121 177.300 -0.010 0.000 1.163 18 P CA 1.733 64.831 63.100 -0.004 0.000 0.883 18 P CB -0.481 31.218 31.700 -0.001 0.000 0.788 19 G N -0.126 108.659 108.800 -0.025 0.000 2.469 19 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.219 19 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.219 19 G C 1.557 176.424 174.900 -0.055 0.000 1.150 19 G CA 0.807 45.888 45.100 -0.032 0.000 0.763 19 G HN 0.322 nan 8.290 nan 0.000 0.561 20 Q N 0.220 119.953 119.800 -0.111 0.000 2.084 20 Q HA -0.034 4.306 4.340 -0.001 0.000 0.202 20 Q C 3.038 179.030 176.000 -0.014 0.000 0.978 20 Q CA 1.257 56.983 55.803 -0.129 0.000 0.844 20 Q CB -0.315 28.328 28.738 -0.158 0.000 0.898 20 Q HN 0.485 nan 8.270 nan 0.000 0.426 21 A N 1.254 124.078 122.820 0.006 0.000 1.940 21 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 21 A C 2.317 179.931 177.584 0.050 0.000 1.176 21 A CA 1.679 53.739 52.037 0.039 0.000 0.631 21 A CB -0.797 18.222 19.000 0.033 0.000 0.814 21 A HN 0.411 nan 8.150 nan 0.000 0.446 22 A N -0.585 122.257 122.820 0.037 0.000 1.877 22 A HA -0.008 4.312 4.320 -0.001 0.000 0.216 22 A C 2.250 179.876 177.584 0.070 0.000 1.186 22 A CA 1.829 53.892 52.037 0.045 0.000 0.620 22 A CB -1.003 18.017 19.000 0.034 0.000 0.822 22 A HN 0.397 nan 8.150 nan 0.000 0.443 23 V N -0.058 119.906 119.914 0.083 0.000 2.295 23 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 23 V C 3.088 179.301 176.094 0.199 0.000 1.049 23 V CA 2.046 64.439 62.300 0.155 0.000 1.024 23 V CB -1.338 30.581 31.823 0.160 0.000 0.648 23 V HN 0.628 nan 8.190 nan 0.000 0.447 24 A N -0.509 122.371 122.820 0.099 0.000 1.908 24 A HA -0.281 4.039 4.320 -0.001 0.000 0.218 24 A C 2.582 180.304 177.584 0.230 0.000 1.181 24 A CA 2.508 54.627 52.037 0.138 0.000 0.627 24 A CB -0.902 18.206 19.000 0.180 0.000 0.818 24 A HN 0.520 nan 8.150 nan 0.000 0.445 25 S N -0.395 115.399 115.700 0.156 0.000 2.356 25 S HA -0.063 4.407 4.470 -0.001 0.000 0.223 25 S C 2.219 176.888 174.600 0.115 0.000 1.032 25 S CA 1.746 60.021 58.200 0.126 0.000 1.005 25 S CB -0.587 62.661 63.200 0.080 0.000 0.867 25 S HN 0.916 nan 8.310 nan 0.000 0.449 26 A N 0.010 122.879 122.820 0.082 0.000 1.908 26 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 26 A C 1.951 179.531 177.584 -0.007 0.000 1.181 26 A CA 1.743 53.777 52.037 -0.005 0.000 0.627 26 A CB -1.260 17.689 19.000 -0.085 0.000 0.818 26 A HN 0.731 nan 8.150 nan 0.000 0.445 27 Y N -0.038 120.324 120.300 0.104 0.000 2.574 27 Y HA -0.131 4.419 4.550 -0.000 0.000 0.294 27 Y C 2.416 178.439 175.900 0.205 0.000 1.142 27 Y CA 1.108 59.301 58.100 0.155 0.000 1.314 27 Y CB 0.096 38.608 38.460 0.087 0.000 0.991 27 Y HN 0.305 nan 8.280 nan 0.000 0.555 28 Q N -0.052 119.917 119.800 0.281 0.000 2.439 28 Q HA -0.115 4.225 4.340 -0.001 0.000 0.211 28 Q C 1.496 177.598 176.000 0.170 0.000 0.978 28 Q CA 1.159 57.090 55.803 0.214 0.000 0.897 28 Q CB -0.122 28.710 28.738 0.155 0.000 0.956 28 Q HN 0.457 nan 8.270 nan 0.000 0.483 29 R N -1.205 119.384 120.500 0.149 0.000 2.397 29 R HA 0.153 4.493 4.340 -0.001 0.000 0.241 29 R C -0.160 176.209 176.300 0.115 0.000 0.914 29 R CA -0.410 55.747 56.100 0.096 0.000 1.071 29 R CB 0.266 30.586 30.300 0.032 0.000 1.116 29 R HN 0.005 nan 8.270 nan 0.000 0.524 30 F N 2.539 122.516 119.950 0.046 0.000 2.590 30 F HA -0.031 4.495 4.527 -0.001 0.000 0.389 30 F C -0.007 175.843 175.800 0.084 0.000 1.049 30 F CA 0.422 58.459 58.000 0.062 0.000 1.199 30 F CB 0.377 39.494 39.000 0.194 0.000 1.058 30 F HN -0.034 nan 8.300 nan 0.000 0.556 31 E N 8.543 128.526 120.200 -0.361 0.000 2.092 31 E HA 0.166 4.516 4.350 -0.001 0.000 0.271 31 E C -1.898 174.511 176.600 -0.318 0.000 0.919 31 E CA -1.753 54.526 56.400 -0.201 0.000 0.760 31 E CB 1.339 30.971 29.700 -0.113 0.000 1.106 31 E HN 0.448 nan 8.360 nan 0.000 0.408 32 P HA -0.183 nan 4.420 nan 0.000 0.215 32 P C 1.225 178.579 177.300 0.089 0.000 1.157 32 P CA 0.920 64.093 63.100 0.122 0.000 0.868 32 P CB 0.330 32.173 31.700 0.238 0.000 0.788 33 R N -0.365 120.171 120.500 0.061 0.000 2.091 33 R HA -0.052 4.287 4.340 -0.001 0.000 0.238 33 R C 2.215 178.529 176.300 0.023 0.000 1.136 33 R CA 1.822 57.957 56.100 0.059 0.000 0.959 33 R CB -1.706 28.632 30.300 0.064 0.000 0.856 33 R HN 0.170 nan 8.270 nan 0.000 0.437 34 A N 0.002 122.813 122.820 -0.015 0.000 1.898 34 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 34 A C 2.108 179.676 177.584 -0.026 0.000 1.181 34 A CA 1.214 53.231 52.037 -0.033 0.000 0.620 34 A CB -0.782 18.179 19.000 -0.065 0.000 0.819 34 A HN 0.391 nan 8.150 nan 0.000 0.442 35 Y N 0.681 120.878 120.300 -0.171 0.000 2.097 35 Y HA -0.224 4.325 4.550 -0.001 0.000 0.282 35 Y C 2.006 177.909 175.900 0.005 0.000 1.152 35 Y CA 1.986 60.037 58.100 -0.081 0.000 1.136 35 Y CB -0.418 37.985 38.460 -0.096 0.000 0.975 35 Y HN 0.228 nan 8.280 nan 0.000 0.498 36 L N -0.051 121.169 121.223 -0.005 0.000 1.990 36 L HA -0.296 4.043 4.340 -0.001 0.000 0.213 36 L C 2.795 179.565 176.870 -0.167 0.000 1.072 36 L CA 2.027 56.745 54.840 -0.202 0.000 0.755 36 L CB -0.691 41.102 42.059 -0.443 0.000 0.889 36 L HN 0.177 nan 8.230 nan 0.000 0.432 37 R N 0.259 120.719 120.500 -0.066 0.000 2.083 37 R HA -0.190 4.150 4.340 -0.001 0.000 0.237 37 R C 2.126 178.362 176.300 -0.106 0.000 1.137 37 R CA 1.950 58.035 56.100 -0.025 0.000 0.951 37 R CB -0.173 30.125 30.300 -0.003 0.000 0.851 37 R HN 0.401 nan 8.270 nan 0.000 0.434 38 N N 0.463 119.065 118.700 -0.162 0.000 2.166 38 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 38 N C 0.871 176.175 175.510 -0.343 0.000 1.019 38 N CA 1.333 54.261 53.050 -0.204 0.000 0.856 38 N CB -0.177 38.214 38.487 -0.160 0.000 0.993 38 N HN 0.396 nan 8.380 nan 0.000 0.426 39 N N -1.443 116.930 118.700 -0.545 0.000 2.257 39 N HA 0.090 4.830 4.740 -0.001 0.000 0.200 39 N C 0.110 174.939 175.510 -1.136 0.000 1.163 39 N CA 0.193 52.691 53.050 -0.920 0.000 0.891 39 N CB 0.604 38.294 38.487 -1.329 0.000 1.067 39 N HN 0.298 nan 8.380 nan 0.000 0.497 40 Y N 0.270 120.418 120.300 -0.252 0.000 2.563 40 Y HA 0.483 5.033 4.550 -0.000 0.000 0.250 40 Y C 0.669 176.615 175.900 0.078 0.000 1.126 40 Y CA -0.558 57.469 58.100 -0.121 0.000 1.231 40 Y CB 0.740 38.969 38.460 -0.385 0.000 1.288 40 Y HN -0.100 nan 8.280 nan 0.000 0.537 41 A N 0.864 123.740 122.820 0.093 0.000 2.269 41 A HA 0.673 4.993 4.320 -0.001 0.000 0.319 41 A C -2.623 174.958 177.584 -0.006 0.000 1.110 41 A CA -1.894 50.191 52.037 0.081 0.000 0.847 41 A CB 0.255 19.291 19.000 0.061 0.000 1.161 41 A HN -0.121 nan 8.150 nan 0.000 0.497 42 P HA 0.133 nan 4.420 nan 0.000 0.268 42 P C -1.840 175.427 177.300 -0.055 0.000 1.208 42 P CA -0.591 62.487 63.100 -0.037 0.000 0.777 42 P CB 0.063 31.748 31.700 -0.026 0.000 0.875 43 P HA 0.058 nan 4.420 nan 0.000 0.220 43 P C 1.264 178.510 177.300 -0.091 0.000 1.152 43 P CA 1.224 64.286 63.100 -0.064 0.000 0.812 43 P CB 0.140 31.763 31.700 -0.129 0.000 0.792 44 R N -0.385 120.028 120.500 -0.146 0.000 2.115 44 R HA 0.022 4.362 4.340 -0.001 0.000 0.230 44 R C 2.208 178.433 176.300 -0.124 0.000 1.111 44 R CA 1.413 57.409 56.100 -0.172 0.000 0.976 44 R CB -1.042 29.094 30.300 -0.274 0.000 0.870 44 R HN 0.202 nan 8.270 nan 0.000 0.445 45 G N 0.657 109.413 108.800 -0.073 0.000 3.124 45 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.212 45 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.212 45 G C -0.456 174.397 174.900 -0.079 0.000 1.181 45 G CA -0.289 44.829 45.100 0.031 0.000 0.803 45 G HN 0.147 nan 8.290 nan 0.000 0.529 46 D N 0.502 120.846 120.400 -0.093 0.000 2.352 46 D HA 0.202 4.842 4.640 -0.001 0.000 0.245 46 D C 1.375 177.570 176.300 -0.175 0.000 1.224 46 D CA -0.321 53.614 54.000 -0.108 0.000 0.879 46 D CB 0.516 41.289 40.800 -0.045 0.000 1.057 46 D HN 0.036 nan 8.370 nan 0.000 0.491 47 L N 3.015 124.077 121.223 -0.268 0.000 2.592 47 L HA 0.092 4.432 4.340 -0.001 0.000 0.227 47 L C 1.738 178.436 176.870 -0.287 0.000 1.127 47 L CA -0.275 54.314 54.840 -0.419 0.000 0.884 47 L CB -0.006 41.665 42.059 -0.647 0.000 1.065 47 L HN 0.538 nan 8.230 nan 0.000 0.457 48 C N -0.351 118.870 119.300 -0.132 0.000 2.475 48 C HA -0.017 4.442 4.460 -0.001 0.000 0.279 48 C C 1.535 176.517 174.990 -0.013 0.000 1.322 48 C CA 0.023 59.016 59.018 -0.043 0.000 1.734 48 C CB -0.749 26.974 27.740 -0.028 0.000 2.005 48 C HN 0.490 nan 8.230 nan 0.000 0.495 49 N N 1.248 119.934 118.700 -0.024 0.000 2.411 49 N HA 0.112 4.851 4.740 -0.001 0.000 0.259 49 N C -1.921 173.602 175.510 0.022 0.000 1.103 49 N CA -1.370 51.684 53.050 0.006 0.000 0.954 49 N CB 1.232 39.725 38.487 0.011 0.000 1.085 49 N HN 0.178 nan 8.380 nan 0.000 0.485 50 P HA 0.020 nan 4.420 nan 0.000 0.230 50 P C 0.285 177.656 177.300 0.117 0.000 1.158 50 P CA 0.763 63.918 63.100 0.091 0.000 0.769 50 P CB 0.369 32.127 31.700 0.096 0.000 0.807 51 N N -0.624 118.143 118.700 0.111 0.000 2.412 51 N HA 0.035 4.775 4.740 -0.001 0.000 0.184 51 N C 1.202 176.848 175.510 0.226 0.000 1.101 51 N CA 0.369 53.519 53.050 0.166 0.000 0.881 51 N CB -0.137 38.419 38.487 0.115 0.000 0.969 51 N HN 0.125 nan 8.380 nan 0.000 0.459 52 G N 0.065 108.942 108.800 0.129 0.000 2.572 52 G HA2 0.188 4.148 3.960 -0.001 0.000 0.261 52 G HA3 0.188 4.148 3.960 -0.001 0.000 0.261 52 G C 1.121 175.967 174.900 -0.090 0.000 1.197 52 G CA -0.509 44.643 45.100 0.087 0.000 0.870 52 G HN 0.034 nan 8.290 nan 0.000 0.548 53 V N 1.853 121.635 119.914 -0.220 0.000 2.515 53 V HA -0.032 4.088 4.120 -0.001 0.000 0.250 53 V C 2.585 178.565 176.094 -0.190 0.000 1.058 53 V CA 2.932 64.901 62.300 -0.552 0.000 1.064 53 V CB -0.813 30.810 31.823 -0.334 0.000 0.675 53 V HN 0.843 nan 8.190 nan 0.000 0.461 54 G N 0.237 108.968 108.800 -0.115 0.000 2.480 54 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.216 54 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.216 54 G C -0.172 174.701 174.900 -0.046 0.000 1.200 54 G CA 1.151 46.218 45.100 -0.055 0.000 0.782 54 G HN 0.536 nan 8.290 nan 0.000 0.554 55 P HA -0.120 nan 4.420 nan 0.000 0.216 55 P C 1.266 178.612 177.300 0.076 0.000 1.150 55 P CA 1.020 64.098 63.100 -0.037 0.000 0.837 55 P CB -0.091 31.593 31.700 -0.025 0.000 0.786 56 W N 1.359 122.573 121.300 -0.143 0.000 2.355 56 W HA -0.138 4.522 4.660 -0.000 0.000 0.309 56 W C 2.042 178.482 176.519 -0.131 0.000 1.206 56 W CA 1.669 58.921 57.345 -0.154 0.000 1.284 56 W CB -0.434 28.824 29.460 -0.337 0.000 1.145 56 W HN -0.204 nan 8.180 nan 0.000 0.502 57 K N -0.026 120.443 120.400 0.115 0.000 2.032 57 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 57 K C 2.020 178.568 176.600 -0.087 0.000 1.048 57 K CA 2.017 58.314 56.287 0.018 0.000 0.927 57 K CB -0.820 31.846 32.500 0.277 0.000 0.712 57 K HN 0.281 nan 8.250 nan 0.000 0.441 58 L N 0.310 121.560 121.223 0.045 0.000 2.046 58 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 58 L C 2.725 179.564 176.870 -0.051 0.000 1.077 58 L CA 1.150 56.040 54.840 0.084 0.000 0.747 58 L CB -0.388 41.793 42.059 0.204 0.000 0.896 58 L HN 0.191 nan 8.230 nan 0.000 0.432 59 R N -0.507 119.920 120.500 -0.122 0.000 2.091 59 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 59 R C 2.485 178.556 176.300 -0.382 0.000 1.136 59 R CA 1.989 57.972 56.100 -0.194 0.000 0.959 59 R CB -0.437 29.761 30.300 -0.170 0.000 0.856 59 R HN 0.381 nan 8.270 nan 0.000 0.437 60 C N 0.286 119.171 119.300 -0.691 0.000 2.413 60 C HA -0.092 4.367 4.460 -0.001 0.000 0.276 60 C C 2.529 176.994 174.990 -0.875 0.000 1.248 60 C CA 0.666 59.027 59.018 -1.094 0.000 1.742 60 C CB -0.898 25.702 27.740 -1.900 0.000 2.017 60 C HN 0.503 nan 8.230 nan 0.000 0.481 61 L N 0.772 121.693 121.223 -0.503 0.000 2.044 61 L HA -0.086 4.253 4.340 -0.001 0.000 0.205 61 L C 2.886 179.762 176.870 0.009 0.000 1.075 61 L CA 1.491 56.247 54.840 -0.141 0.000 0.747 61 L CB -0.834 41.281 42.059 0.094 0.000 0.903 61 L HN 0.315 nan 8.230 nan 0.000 0.435 62 A N -0.186 122.627 122.820 -0.012 0.000 1.851 62 A HA -0.295 4.025 4.320 -0.001 0.000 0.216 62 A C 2.222 179.788 177.584 -0.030 0.000 1.195 62 A CA 1.918 53.976 52.037 0.035 0.000 0.622 62 A CB -0.702 18.300 19.000 0.003 0.000 0.831 62 A HN 0.475 nan 8.150 nan 0.000 0.444 63 Q N -1.045 118.679 119.800 -0.126 0.000 2.096 63 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 63 Q C 2.254 178.139 176.000 -0.192 0.000 0.982 63 Q CA 2.030 57.753 55.803 -0.134 0.000 0.850 63 Q CB -0.508 28.137 28.738 -0.154 0.000 0.901 63 Q HN 0.717 nan 8.270 nan 0.000 0.422 64 T N 0.583 114.942 114.554 -0.325 0.000 2.674 64 T HA -0.138 4.212 4.350 -0.001 0.000 0.265 64 T C 1.432 175.727 174.700 -0.676 0.000 1.039 64 T CA 1.298 63.036 62.100 -0.603 0.000 1.150 64 T CB -0.402 68.003 68.868 -0.771 0.000 0.864 64 T HN 0.218 nan 8.240 nan 0.000 0.427 65 F N 1.391 121.099 119.950 -0.404 0.000 2.293 65 F HA 0.078 4.605 4.527 -0.001 0.000 0.300 65 F C 2.576 178.156 175.800 -0.367 0.000 1.086 65 F CA 0.484 58.178 58.000 -0.510 0.000 1.375 65 F CB -0.356 38.326 39.000 -0.530 0.000 1.045 65 F HN 0.127 nan 8.300 nan 0.000 0.516 66 A N -0.058 122.740 122.820 -0.038 0.000 2.121 66 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 66 A C 2.196 179.774 177.584 -0.010 0.000 1.154 66 A CA 1.745 53.792 52.037 0.017 0.000 0.679 66 A CB -1.293 17.715 19.000 0.014 0.000 0.795 66 A HN 0.414 nan 8.150 nan 0.000 0.458 67 T N -3.943 110.565 114.554 -0.076 0.000 3.007 67 T HA 0.255 4.605 4.350 -0.001 0.000 0.270 67 T C 1.659 176.354 174.700 -0.008 0.000 1.107 67 T CA 1.273 63.357 62.100 -0.027 0.000 1.118 67 T CB -0.488 68.372 68.868 -0.013 0.000 0.889 67 T HN 1.638 nan 8.240 nan 0.000 0.506 68 G N 1.347 110.125 108.800 -0.037 0.000 2.189 68 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.267 68 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.267 68 G C 0.674 175.558 174.900 -0.026 0.000 0.975 68 G CA 0.521 45.624 45.100 0.005 0.000 0.644 68 G HN 0.617 nan 8.290 nan 0.000 0.537 69 E N -0.739 119.426 120.200 -0.059 0.000 2.435 69 E HA 0.208 4.558 4.350 -0.001 0.000 0.195 69 E C 0.420 176.894 176.600 -0.211 0.000 1.029 69 E CA 0.509 56.899 56.400 -0.016 0.000 0.865 69 E CB 0.568 30.380 29.700 0.188 0.000 0.833 69 E HN 0.364 nan 8.360 nan 0.000 0.510 70 V N 2.162 121.884 119.914 -0.320 0.000 2.293 70 V HA 0.215 4.335 4.120 -0.001 0.000 0.275 70 V C -0.298 175.762 176.094 -0.055 0.000 1.021 70 V CA -0.408 61.702 62.300 -0.318 0.000 0.815 70 V CB 0.790 32.312 31.823 -0.502 0.000 1.025 70 V HN 0.129 nan 8.190 nan 0.000 0.448 71 S N 2.686 118.348 115.700 -0.063 0.000 2.615 71 S HA 1.015 5.485 4.470 -0.001 0.000 0.269 71 S C -0.330 174.132 174.600 -0.230 0.000 1.161 71 S CA -0.171 57.814 58.200 -0.359 0.000 0.817 71 S CB 2.322 65.411 63.200 -0.186 0.000 1.131 71 S HN 1.410 nan 8.310 nan 0.000 0.467 72 G N 0.340 108.889 108.800 -0.417 0.000 2.344 72 G HA2 0.373 4.332 3.960 -0.001 0.000 0.282 72 G HA3 0.373 4.332 3.960 -0.001 0.000 0.282 72 G C -0.324 174.555 174.900 -0.034 0.000 1.281 72 G CA -0.137 44.933 45.100 -0.050 0.000 0.877 72 G HN 0.801 nan 8.290 nan 0.000 0.494 73 R N -0.800 119.780 120.500 0.133 0.000 2.087 73 R HA 0.266 4.606 4.340 -0.001 0.000 0.216 73 R C 1.223 177.680 176.300 0.263 0.000 1.114 73 R CA 1.783 57.966 56.100 0.137 0.000 1.002 73 R CB -0.109 30.245 30.300 0.089 0.000 0.903 73 R HN 0.768 nan 8.270 nan 0.000 0.445 74 T N -0.836 113.893 114.554 0.292 0.000 2.885 74 T HA 0.549 4.898 4.350 -0.001 0.000 0.285 74 T C -0.768 174.006 174.700 0.123 0.000 1.019 74 T CA -0.891 61.330 62.100 0.203 0.000 1.010 74 T CB 2.002 70.929 68.868 0.098 0.000 1.022 74 T HN 0.069 nan 8.240 nan 0.000 0.466 75 L N 2.470 123.640 121.223 -0.088 0.000 2.401 75 L HA 0.782 5.122 4.340 -0.001 0.000 0.266 75 L C -1.630 175.129 176.870 -0.186 0.000 0.991 75 L CA -1.005 53.625 54.840 -0.349 0.000 0.818 75 L CB 1.751 43.350 42.059 -0.767 0.000 1.321 75 L HN 0.832 nan 8.230 nan 0.000 0.413 76 I N 3.256 123.730 120.570 -0.161 0.000 2.406 76 I HA 0.340 4.509 4.170 -0.001 0.000 0.290 76 I C -1.107 174.933 176.117 -0.127 0.000 0.999 76 I CA -0.598 60.635 61.300 -0.112 0.000 1.124 76 I CB 1.830 39.788 38.000 -0.069 0.000 1.289 76 I HN 0.565 nan 8.210 nan 0.000 0.441 77 D N 7.409 127.733 120.400 -0.127 0.000 2.313 77 D HA 0.309 4.948 4.640 -0.001 0.000 0.239 77 D C -0.550 175.683 176.300 -0.112 0.000 1.142 77 D CA -0.268 53.651 54.000 -0.135 0.000 0.847 77 D CB 0.919 41.622 40.800 -0.162 0.000 1.082 77 D HN 0.155 nan 8.370 nan 0.000 0.480 78 I N 3.689 124.195 120.570 -0.107 0.000 2.301 78 I HA 0.312 4.482 4.170 -0.001 0.000 0.292 78 I C 1.313 177.369 176.117 -0.102 0.000 1.046 78 I CA -0.303 60.939 61.300 -0.097 0.000 1.282 78 I CB 0.421 38.365 38.000 -0.093 0.000 1.409 78 I HN 0.778 nan 8.210 nan 0.000 0.484 79 G N 4.601 113.339 108.800 -0.102 0.000 2.326 79 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.286 79 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.286 79 G C 0.875 175.715 174.900 -0.099 0.000 1.096 79 G CA 0.398 45.432 45.100 -0.111 0.000 1.003 79 G HN 0.610 nan 8.290 nan 0.000 0.503 80 S N -0.343 115.292 115.700 -0.107 0.000 2.400 80 S HA 0.226 4.696 4.470 -0.001 0.000 0.232 80 S C 2.521 177.070 174.600 -0.085 0.000 1.025 80 S CA 1.484 59.610 58.200 -0.123 0.000 0.993 80 S CB -0.427 62.689 63.200 -0.139 0.000 0.808 80 S HN 2.438 nan 8.310 nan 0.000 0.478 81 G N 2.122 110.873 108.800 -0.083 0.000 2.582 81 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.288 81 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.288 81 G C -2.357 172.556 174.900 0.021 0.000 1.247 81 G CA 0.193 45.260 45.100 -0.056 0.000 0.972 81 G HN 0.377 nan 8.290 nan 0.000 0.557 82 P HA 0.241 nan 4.420 nan 0.000 0.254 82 P C 0.293 177.658 177.300 0.108 0.000 1.620 82 P CA 1.121 64.307 63.100 0.142 0.000 1.050 82 P CB 0.031 31.869 31.700 0.230 0.000 1.539 83 T N -2.968 111.553 114.554 -0.054 0.000 2.912 83 T HA 0.473 4.823 4.350 -0.001 0.000 0.288 83 T C 0.724 174.959 174.700 -0.774 0.000 1.030 83 T CA -0.577 61.302 62.100 -0.368 0.000 1.020 83 T CB 2.035 70.740 68.868 -0.273 0.000 1.056 83 T HN -0.143 nan 8.240 nan 0.000 0.480 84 V N -0.230 118.815 119.914 -1.448 0.000 3.485 84 V HA 0.207 4.327 4.120 -0.001 0.000 0.280 84 V C 1.788 177.243 176.094 -1.065 0.000 1.495 84 V CA 0.410 61.988 62.300 -1.204 0.000 1.018 84 V CB -1.624 29.334 31.823 -1.443 0.000 0.818 84 V HN 0.943 nan 8.190 nan 0.000 0.436 85 Y N 2.978 122.550 120.300 -1.213 0.000 2.193 85 Y HA -0.239 4.311 4.550 -0.001 0.000 0.285 85 Y C 2.372 178.102 175.900 -0.283 0.000 1.166 85 Y CA 2.092 59.825 58.100 -0.612 0.000 1.181 85 Y CB -0.931 37.233 38.460 -0.493 0.000 0.976 85 Y HN 0.458 nan 8.280 nan 0.000 0.520 86 Q N 1.219 120.252 119.800 -1.277 0.000 2.500 86 Q HA -0.064 4.276 4.340 -0.001 0.000 0.213 86 Q C 1.239 177.031 176.000 -0.346 0.000 0.974 86 Q CA 1.431 56.772 55.803 -0.770 0.000 0.918 86 Q CB -0.400 27.844 28.738 -0.824 0.000 0.980 86 Q HN 0.746 nan 8.270 nan 0.000 0.505 87 L N -0.218 120.793 121.223 -0.354 0.000 2.766 87 L HA 0.188 4.528 4.340 -0.001 0.000 0.242 87 L C 1.944 178.711 176.870 -0.171 0.000 1.136 87 L CA -0.192 54.504 54.840 -0.240 0.000 0.933 87 L CB 0.076 41.982 42.059 -0.256 0.000 1.241 87 L HN 0.040 nan 8.230 nan 0.000 0.522 88 L N -0.366 120.780 121.223 -0.128 0.000 2.012 88 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 88 L C 2.476 179.327 176.870 -0.031 0.000 1.073 88 L CA 1.516 56.337 54.840 -0.032 0.000 0.748 88 L CB -0.352 41.741 42.059 0.058 0.000 0.891 88 L HN 0.217 nan 8.230 nan 0.000 0.431 89 S N -0.842 114.831 115.700 -0.045 0.000 2.446 89 S HA 0.037 4.506 4.470 -0.001 0.000 0.225 89 S C 2.063 176.423 174.600 -0.400 0.000 1.016 89 S CA 0.746 58.896 58.200 -0.082 0.000 0.943 89 S CB 0.040 63.280 63.200 0.068 0.000 0.786 89 S HN 0.455 nan 8.310 nan 0.000 0.508 90 A N 1.068 123.520 122.820 -0.614 0.000 1.969 90 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 90 A C 2.429 179.855 177.584 -0.263 0.000 1.169 90 A CA 1.470 52.928 52.037 -0.965 0.000 0.635 90 A CB -1.280 17.397 19.000 -0.539 0.000 0.810 90 A HN 0.793 nan 8.150 nan 0.000 0.445 91 C N -0.172 119.044 119.300 -0.140 0.000 2.432 91 C HA 0.002 4.461 4.460 -0.001 0.000 0.282 91 C C 2.618 177.590 174.990 -0.030 0.000 1.388 91 C CA 0.839 59.839 59.018 -0.029 0.000 1.777 91 C CB -1.707 26.021 27.740 -0.019 0.000 1.882 91 C HN 0.606 nan 8.230 nan 0.000 0.520 92 S N -0.667 114.972 115.700 -0.102 0.000 2.561 92 S HA -0.010 4.460 4.470 -0.001 0.000 0.225 92 S C 1.289 175.645 174.600 -0.407 0.000 0.977 92 S CA 0.690 58.746 58.200 -0.240 0.000 0.926 92 S CB -0.829 62.185 63.200 -0.310 0.000 0.769 92 S HN 0.865 nan 8.310 nan 0.000 0.533 93 H N -0.537 118.438 119.070 -0.158 0.000 2.755 93 H HA 0.389 4.944 4.556 -0.001 0.000 0.273 93 H C -0.923 174.036 175.328 -0.615 0.000 1.055 93 H CA -0.055 55.794 56.048 -0.331 0.000 1.191 93 H CB 0.397 29.952 29.762 -0.345 0.000 1.536 93 H HN 0.390 nan 8.280 nan 0.000 0.529 94 F N 0.661 120.612 119.950 0.002 0.000 2.562 94 F HA 0.222 4.749 4.527 0.000 0.000 0.319 94 F C 0.971 176.761 175.800 -0.016 0.000 1.154 94 F CA -0.774 57.229 58.000 0.005 0.000 0.931 94 F CB 1.962 40.967 39.000 0.008 0.000 1.198 94 F HN -0.145 nan 8.300 nan 0.000 0.444 95 E N 0.087 120.363 120.200 0.125 0.000 2.152 95 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 95 E C -0.002 176.647 176.600 0.083 0.000 0.983 95 E CA 0.873 57.315 56.400 0.070 0.000 0.818 95 E CB 0.297 30.020 29.700 0.037 0.000 0.758 95 E HN 0.312 nan 8.360 nan 0.000 0.467 96 D N 0.436 120.907 120.400 0.119 0.000 2.505 96 D HA 0.263 4.903 4.640 -0.001 0.000 0.250 96 D C -1.183 175.153 176.300 0.060 0.000 1.164 96 D CA -0.426 53.620 54.000 0.077 0.000 0.870 96 D CB 0.782 41.620 40.800 0.064 0.000 1.160 96 D HN -0.066 nan 8.370 nan 0.000 0.549 97 I N 2.383 122.968 120.570 0.024 0.000 2.404 97 I HA 0.237 4.407 4.170 -0.001 0.000 0.293 97 I C 0.118 176.217 176.117 -0.029 0.000 0.992 97 I CA -0.513 60.773 61.300 -0.025 0.000 1.149 97 I CB 2.214 40.191 38.000 -0.037 0.000 1.315 97 I HN 0.141 nan 8.210 nan 0.000 0.446 98 T N 7.207 121.730 114.554 -0.051 0.000 2.758 98 T HA 0.541 4.890 4.350 -0.001 0.000 0.285 98 T C -0.057 174.604 174.700 -0.065 0.000 0.981 98 T CA -0.532 61.541 62.100 -0.045 0.000 0.965 98 T CB 0.824 69.668 68.868 -0.040 0.000 0.927 98 T HN 0.367 nan 8.240 nan 0.000 0.448 99 M N 2.812 122.378 119.600 -0.056 0.000 2.444 99 M HA 0.593 5.073 4.480 -0.001 0.000 0.319 99 M C 0.354 176.618 176.300 -0.059 0.000 1.183 99 M CA -0.738 54.519 55.300 -0.072 0.000 1.032 99 M CB 1.751 34.308 32.600 -0.072 0.000 1.569 99 M HN 0.705 nan 8.290 nan 0.000 0.468 100 T N -1.662 112.851 114.554 -0.069 0.000 2.894 100 T HA 0.717 5.067 4.350 -0.001 0.000 0.309 100 T C -1.640 173.021 174.700 -0.064 0.000 1.208 100 T CA -0.866 61.198 62.100 -0.059 0.000 1.016 100 T CB 2.477 71.310 68.868 -0.059 0.000 1.192 100 T HN 0.739 nan 8.240 nan 0.000 0.491 101 D N -0.261 120.106 120.400 -0.055 0.000 2.706 101 D HA 0.387 5.027 4.640 -0.001 0.000 0.225 101 D C 0.002 176.284 176.300 -0.030 0.000 1.241 101 D CA -0.694 53.273 54.000 -0.056 0.000 0.784 101 D CB 1.456 42.213 40.800 -0.072 0.000 1.521 101 D HN 0.400 nan 8.370 nan 0.000 0.461 102 F N 2.101 121.938 119.950 -0.188 0.000 2.171 102 F HA 0.209 4.735 4.527 -0.001 0.000 0.300 102 F C 0.106 175.832 175.800 -0.123 0.000 1.090 102 F CA 1.124 59.021 58.000 -0.172 0.000 1.293 102 F CB 0.150 38.994 39.000 -0.261 0.000 1.013 102 F HN 0.295 nan 8.300 nan 0.000 0.486 103 L N 0.862 122.037 121.223 -0.080 0.000 2.289 103 L HA 0.164 4.504 4.340 -0.001 0.000 0.285 103 L C 1.422 178.253 176.870 -0.066 0.000 1.049 103 L CA -0.264 54.523 54.840 -0.087 0.000 0.804 103 L CB 1.489 43.566 42.059 0.029 0.000 1.195 103 L HN 0.070 nan 8.230 nan 0.000 0.428 104 E N 2.361 122.517 120.200 -0.074 0.000 2.058 104 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 104 E C 1.741 178.355 176.600 0.024 0.000 0.997 104 E CA 2.066 58.447 56.400 -0.032 0.000 0.801 104 E CB 0.156 29.836 29.700 -0.033 0.000 0.746 104 E HN 0.622 nan 8.360 nan 0.000 0.450 105 V N -0.640 119.310 119.914 0.060 0.000 2.469 105 V HA -0.294 3.825 4.120 -0.001 0.000 0.251 105 V C 1.702 177.869 176.094 0.123 0.000 1.064 105 V CA 2.338 64.700 62.300 0.102 0.000 1.066 105 V CB -1.069 30.840 31.823 0.143 0.000 0.667 105 V HN 0.236 nan 8.190 nan 0.000 0.461 106 N N 0.406 119.175 118.700 0.115 0.000 2.171 106 N HA -0.061 4.678 4.740 -0.001 0.000 0.184 106 N C 2.070 177.626 175.510 0.076 0.000 1.021 106 N CA 1.307 54.424 53.050 0.112 0.000 0.854 106 N CB -0.234 38.288 38.487 0.058 0.000 0.994 106 N HN 0.472 nan 8.380 nan 0.000 0.426 107 R N 0.956 121.481 120.500 0.041 0.000 2.105 107 R HA -0.125 4.215 4.340 -0.001 0.000 0.239 107 R C 2.018 178.355 176.300 0.061 0.000 1.135 107 R CA 1.156 57.276 56.100 0.033 0.000 0.967 107 R CB -0.224 30.078 30.300 0.004 0.000 0.861 107 R HN 0.448 nan 8.270 nan 0.000 0.442 108 Q N 0.144 119.985 119.800 0.069 0.000 2.119 108 Q HA -0.182 4.158 4.340 -0.001 0.000 0.201 108 Q C 1.937 178.007 176.000 0.118 0.000 0.972 108 Q CA 1.135 56.987 55.803 0.083 0.000 0.847 108 Q CB 0.007 28.790 28.738 0.076 0.000 0.903 108 Q HN 0.180 nan 8.270 nan 0.000 0.433 109 E N 1.217 121.498 120.200 0.136 0.000 2.058 109 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 109 E C 1.804 178.535 176.600 0.217 0.000 0.997 109 E CA 1.161 57.669 56.400 0.179 0.000 0.801 109 E CB -0.276 29.535 29.700 0.186 0.000 0.746 109 E HN 0.285 nan 8.360 nan 0.000 0.450 110 L N -0.574 120.755 121.223 0.176 0.000 2.127 110 L HA -0.111 4.229 4.340 -0.001 0.000 0.211 110 L C 2.440 179.450 176.870 0.233 0.000 1.089 110 L CA 1.182 56.139 54.840 0.195 0.000 0.757 110 L CB -0.774 41.345 42.059 0.101 0.000 0.899 110 L HN 0.300 nan 8.230 nan 0.000 0.434 111 G N -0.125 108.774 108.800 0.164 0.000 2.422 111 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.218 111 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.218 111 G C 1.738 176.730 174.900 0.153 0.000 1.146 111 G CA 0.278 45.459 45.100 0.135 0.000 0.769 111 G HN 0.249 nan 8.290 nan 0.000 0.547 112 R N -0.865 119.747 120.500 0.186 0.000 2.075 112 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 112 R C 2.271 178.706 176.300 0.226 0.000 1.126 112 R CA 1.251 57.460 56.100 0.183 0.000 0.963 112 R CB -0.663 29.756 30.300 0.200 0.000 0.858 112 R HN 0.547 nan 8.270 nan 0.000 0.435 113 W N 1.821 123.207 121.300 0.142 0.000 2.388 113 W HA -0.071 4.589 4.660 -0.001 0.000 0.294 113 W C 1.844 178.434 176.519 0.119 0.000 1.212 113 W CA 1.101 58.548 57.345 0.170 0.000 1.271 113 W CB -0.272 29.330 29.460 0.237 0.000 1.126 113 W HN -0.056 nan 8.180 nan 0.000 0.535 114 L N 0.100 121.445 121.223 0.204 0.000 2.201 114 L HA -0.199 4.141 4.340 -0.001 0.000 0.212 114 L C 2.109 178.930 176.870 -0.082 0.000 1.105 114 L CA 1.295 56.154 54.840 0.031 0.000 0.775 114 L CB -0.662 41.476 42.059 0.132 0.000 0.913 114 L HN 0.040 nan 8.230 nan 0.000 0.440 115 Q N -0.247 119.533 119.800 -0.033 0.000 2.365 115 Q HA -0.055 4.285 4.340 -0.001 0.000 0.203 115 Q C 0.005 175.955 176.000 -0.083 0.000 0.929 115 Q CA -0.055 55.722 55.803 -0.043 0.000 0.948 115 Q CB 0.258 28.997 28.738 0.002 0.000 1.043 115 Q HN 0.267 nan 8.270 nan 0.000 0.505 116 E N 1.567 121.666 120.200 -0.169 0.000 2.297 116 E HA -0.222 4.128 4.350 -0.001 0.000 0.228 116 E C -1.154 175.408 176.600 -0.065 0.000 1.213 116 E CA 0.042 56.328 56.400 -0.190 0.000 0.712 116 E CB -0.610 28.979 29.700 -0.185 0.000 1.202 116 E HN 0.434 nan 8.360 nan 0.000 0.376 117 E N -0.501 119.693 120.200 -0.009 0.000 2.349 117 E HA 0.098 4.448 4.350 -0.001 0.000 0.265 117 E C -1.608 175.021 176.600 0.049 0.000 1.064 117 E CA -1.488 54.929 56.400 0.028 0.000 0.886 117 E CB 0.650 30.382 29.700 0.052 0.000 1.036 117 E HN 0.106 nan 8.360 nan 0.000 0.413 118 P HA -0.073 nan 4.420 nan 0.000 0.219 118 P C 1.182 178.515 177.300 0.055 0.000 1.150 118 P CA 0.797 63.923 63.100 0.044 0.000 0.814 118 P CB 0.165 31.883 31.700 0.031 0.000 0.787 119 G N -0.279 108.560 108.800 0.065 0.000 2.559 119 G HA2 0.044 4.004 3.960 -0.001 0.000 0.216 119 G HA3 0.044 4.004 3.960 -0.001 0.000 0.216 119 G C 0.686 175.656 174.900 0.118 0.000 1.126 119 G CA 0.364 45.510 45.100 0.077 0.000 0.778 119 G HN 0.454 nan 8.290 nan 0.000 0.543 120 A N -0.151 122.760 122.820 0.152 0.000 2.386 120 A HA 0.531 4.851 4.320 -0.001 0.000 0.248 120 A C -0.207 177.527 177.584 0.251 0.000 1.082 120 A CA -0.738 51.453 52.037 0.257 0.000 0.789 120 A CB 0.282 19.488 19.000 0.344 0.000 1.025 120 A HN 0.257 nan 8.150 nan 0.000 0.490 121 F N 1.544 121.583 119.950 0.148 0.000 2.563 121 F HA 0.171 4.697 4.527 -0.001 0.000 0.363 121 F C 0.709 176.478 175.800 -0.051 0.000 1.123 121 F CA 0.346 58.316 58.000 -0.050 0.000 1.307 121 F CB 0.412 39.282 39.000 -0.217 0.000 1.115 121 F HN 0.651 nan 8.300 nan 0.000 0.592 122 N N 5.263 123.422 118.700 -0.902 0.000 2.420 122 N HA 0.097 4.837 4.740 -0.001 0.000 0.249 122 N C -0.668 174.522 175.510 -0.534 0.000 1.033 122 N CA -0.374 52.386 53.050 -0.483 0.000 0.944 122 N CB 0.166 38.409 38.487 -0.406 0.000 1.113 122 N HN 0.672 nan 8.380 nan 0.000 0.502 123 W N 1.810 123.181 121.300 0.120 0.000 3.220 123 W HA 0.125 4.785 4.660 -0.000 0.000 0.328 123 W C 2.047 178.655 176.519 0.148 0.000 1.205 123 W CA -0.190 57.261 57.345 0.177 0.000 1.773 123 W CB 0.133 29.633 29.460 0.066 0.000 1.086 123 W HN 0.667 nan 8.180 nan 0.000 0.622 124 S N 0.174 115.936 115.700 0.103 0.000 2.383 124 S HA -0.267 4.203 4.470 -0.001 0.000 0.229 124 S C 1.858 176.276 174.600 -0.302 0.000 1.030 124 S CA 1.150 59.156 58.200 -0.323 0.000 1.002 124 S CB -0.381 62.221 63.200 -0.997 0.000 0.829 124 S HN 0.091 nan 8.310 nan 0.000 0.467 125 M N 0.304 119.826 119.600 -0.131 0.000 2.117 125 M HA -0.024 4.456 4.480 -0.001 0.000 0.262 125 M C 2.042 178.337 176.300 -0.009 0.000 1.065 125 M CA 1.457 56.689 55.300 -0.114 0.000 1.114 125 M CB -1.536 30.986 32.600 -0.130 0.000 1.361 125 M HN 0.372 nan 8.290 nan 0.000 0.408 126 Y N 0.609 120.990 120.300 0.135 0.000 2.200 126 Y HA -0.117 4.432 4.550 -0.001 0.000 0.290 126 Y C 2.815 178.844 175.900 0.214 0.000 1.137 126 Y CA 1.594 59.833 58.100 0.231 0.000 1.163 126 Y CB -0.821 37.880 38.460 0.402 0.000 0.988 126 Y HN 0.246 nan 8.280 nan 0.000 0.518 127 S N -0.215 115.700 115.700 0.359 0.000 2.356 127 S HA -0.298 4.172 4.470 -0.001 0.000 0.223 127 S C 1.992 176.754 174.600 0.270 0.000 1.032 127 S CA 1.607 59.999 58.200 0.320 0.000 1.005 127 S CB -0.484 62.965 63.200 0.415 0.000 0.867 127 S HN 0.454 nan 8.310 nan 0.000 0.449 128 Q N 1.312 121.215 119.800 0.171 0.000 2.050 128 Q HA -0.200 4.140 4.340 -0.001 0.000 0.202 128 Q C 1.858 177.942 176.000 0.140 0.000 0.980 128 Q CA 2.086 57.986 55.803 0.161 0.000 0.840 128 Q CB -0.686 28.050 28.738 -0.003 0.000 0.898 128 Q HN 0.707 nan 8.270 nan 0.000 0.424 129 H N -0.516 118.576 119.070 0.037 0.000 2.353 129 H HA 0.008 4.564 4.556 -0.000 0.000 0.300 129 H C 1.721 177.084 175.328 0.058 0.000 1.090 129 H CA 1.975 58.035 56.048 0.020 0.000 1.327 129 H CB -0.305 29.430 29.762 -0.044 0.000 1.383 129 H HN 0.414 nan 8.280 nan 0.000 0.508 130 A N -0.388 122.538 122.820 0.177 0.000 1.908 130 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 130 A C 2.710 180.334 177.584 0.067 0.000 1.181 130 A CA 1.613 53.727 52.037 0.128 0.000 0.627 130 A CB -1.233 17.867 19.000 0.167 0.000 0.818 130 A HN 0.640 nan 8.150 nan 0.000 0.445 131 C N -1.476 117.880 119.300 0.092 0.000 2.429 131 C HA -0.048 4.412 4.460 -0.001 0.000 0.277 131 C C 2.514 177.515 174.990 0.018 0.000 1.262 131 C CA 1.014 60.077 59.018 0.074 0.000 1.733 131 C CB -1.472 26.345 27.740 0.129 0.000 2.010 131 C HN 0.676 nan 8.230 nan 0.000 0.483 132 L N 2.157 123.364 121.223 -0.026 0.000 1.990 132 L HA -0.145 4.194 4.340 -0.001 0.000 0.213 132 L C 2.321 179.123 176.870 -0.113 0.000 1.072 132 L CA 2.259 57.043 54.840 -0.093 0.000 0.755 132 L CB -0.694 41.243 42.059 -0.204 0.000 0.889 132 L HN 0.525 nan 8.230 nan 0.000 0.432 133 I N -4.061 116.415 120.570 -0.156 0.000 2.617 133 I HA -0.108 4.061 4.170 -0.001 0.000 0.256 133 I C 1.873 177.966 176.117 -0.040 0.000 1.167 133 I CA 1.022 62.257 61.300 -0.109 0.000 1.469 133 I CB -0.745 37.186 38.000 -0.115 0.000 1.098 133 I HN 0.302 nan 8.210 nan 0.000 0.436 134 E N 1.932 122.124 120.200 -0.015 0.000 2.268 134 E HA -0.017 4.333 4.350 -0.001 0.000 0.195 134 E C 1.533 178.137 176.600 0.006 0.000 0.995 134 E CA 0.724 57.131 56.400 0.012 0.000 0.836 134 E CB -0.214 29.505 29.700 0.032 0.000 0.763 134 E HN 0.767 nan 8.360 nan 0.000 0.491 135 G N 1.699 110.497 108.800 -0.004 0.000 2.221 135 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.265 135 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.265 135 G C 0.651 175.552 174.900 0.002 0.000 1.041 135 G CA 0.532 45.630 45.100 -0.004 0.000 0.807 135 G HN 0.050 nan 8.290 nan 0.000 0.502 136 K N -0.168 120.236 120.400 0.005 0.000 2.373 136 K HA 0.375 4.695 4.320 -0.001 0.000 0.202 136 K C 1.784 178.386 176.600 0.003 0.000 1.025 136 K CA 0.350 56.639 56.287 0.002 0.000 1.115 136 K CB 0.230 32.729 32.500 -0.001 0.000 0.858 136 K HN 1.386 nan 8.250 nan 0.000 0.525 137 G N 2.079 110.884 108.800 0.008 0.000 2.203 137 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.263 137 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.263 137 G C -0.022 174.886 174.900 0.014 0.000 1.012 137 G CA 0.614 45.720 45.100 0.011 0.000 0.749 137 G HN 0.442 nan 8.290 nan 0.000 0.512 138 E N 0.203 120.415 120.200 0.019 0.000 2.360 138 E HA 0.361 4.711 4.350 -0.001 0.000 0.269 138 E C 1.430 178.054 176.600 0.040 0.000 1.022 138 E CA -0.227 56.185 56.400 0.020 0.000 0.887 138 E CB 0.253 29.968 29.700 0.025 0.000 0.990 138 E HN 0.678 nan 8.360 nan 0.000 0.426 139 C N 5.656 124.960 119.300 0.007 0.000 2.539 139 C HA 0.287 4.747 4.460 -0.001 0.000 0.392 139 C C 1.829 176.831 174.990 0.021 0.000 1.269 139 C CA -0.766 58.244 59.018 -0.013 0.000 2.250 139 C CB -0.360 27.306 27.740 -0.123 0.000 2.584 139 C HN 1.065 nan 8.230 nan 0.000 0.589 140 W N 1.738 123.071 121.300 0.056 0.000 2.374 140 W HA -0.063 4.597 4.660 -0.000 0.000 0.288 140 W C 1.389 177.962 176.519 0.090 0.000 1.218 140 W CA 1.199 58.596 57.345 0.086 0.000 1.245 140 W CB -1.087 28.439 29.460 0.111 0.000 1.126 140 W HN 0.766 nan 8.180 nan 0.000 0.545 141 Q N 1.230 120.705 119.800 -0.542 0.000 2.167 141 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 141 Q C 1.676 177.588 176.000 -0.146 0.000 0.970 141 Q CA 2.214 57.732 55.803 -0.476 0.000 0.855 141 Q CB -0.490 27.822 28.738 -0.711 0.000 0.911 141 Q HN 0.156 nan 8.270 nan 0.000 0.438 142 D N -0.079 120.255 120.400 -0.111 0.000 2.123 142 D HA -0.129 4.511 4.640 -0.001 0.000 0.200 142 D C 1.661 177.975 176.300 0.023 0.000 0.976 142 D CA 0.983 54.956 54.000 -0.046 0.000 0.831 142 D CB -0.062 40.709 40.800 -0.048 0.000 0.974 142 D HN 0.021 nan 8.370 nan 0.000 0.469 143 K N 1.442 121.891 120.400 0.081 0.000 2.026 143 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 143 K C 1.734 178.440 176.600 0.177 0.000 1.048 143 K CA 1.359 57.722 56.287 0.127 0.000 0.929 143 K CB -0.199 32.408 32.500 0.177 0.000 0.713 143 K HN 0.114 nan 8.250 nan 0.000 0.439 144 E N -0.120 120.232 120.200 0.253 0.000 2.110 144 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 144 E C 2.224 178.908 176.600 0.140 0.000 0.988 144 E CA 1.005 57.596 56.400 0.319 0.000 0.804 144 E CB -0.146 29.804 29.700 0.416 0.000 0.745 144 E HN 0.302 nan 8.360 nan 0.000 0.458 145 R N 1.200 121.731 120.500 0.051 0.000 2.081 145 R HA -0.197 4.142 4.340 -0.001 0.000 0.235 145 R C 2.377 178.685 176.300 0.012 0.000 1.131 145 R CA 1.698 57.792 56.100 -0.010 0.000 0.960 145 R CB -0.056 30.222 30.300 -0.036 0.000 0.856 145 R HN 0.148 nan 8.270 nan 0.000 0.436 146 Q N 0.126 119.946 119.800 0.033 0.000 2.119 146 Q HA -0.160 4.180 4.340 -0.001 0.000 0.201 146 Q C 2.072 178.104 176.000 0.054 0.000 0.972 146 Q CA 1.202 57.022 55.803 0.028 0.000 0.847 146 Q CB -0.020 28.726 28.738 0.013 0.000 0.903 146 Q HN 0.319 nan 8.270 nan 0.000 0.433 147 L N 1.090 122.377 121.223 0.106 0.000 2.017 147 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 147 L C 2.196 179.162 176.870 0.160 0.000 1.073 147 L CA 1.829 56.755 54.840 0.143 0.000 0.745 147 L CB -0.495 41.704 42.059 0.233 0.000 0.894 147 L HN 0.111 nan 8.230 nan 0.000 0.432 148 R N -0.687 119.905 120.500 0.154 0.000 2.127 148 R HA -0.132 4.208 4.340 -0.001 0.000 0.238 148 R C 2.201 178.523 176.300 0.038 0.000 1.134 148 R CA 1.237 57.381 56.100 0.072 0.000 0.975 148 R CB -0.550 29.691 30.300 -0.098 0.000 0.865 148 R HN 0.560 nan 8.270 nan 0.000 0.447 149 A N 0.880 123.716 122.820 0.025 0.000 1.898 149 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 149 A C 1.965 179.563 177.584 0.024 0.000 1.181 149 A CA 1.114 53.159 52.037 0.013 0.000 0.620 149 A CB -0.190 18.812 19.000 0.003 0.000 0.819 149 A HN 0.187 nan 8.150 nan 0.000 0.442 150 R N -0.829 119.692 120.500 0.034 0.000 2.275 150 R HA 0.139 4.479 4.340 -0.001 0.000 0.199 150 R C -0.294 176.027 176.300 0.035 0.000 0.989 150 R CA -0.012 56.108 56.100 0.035 0.000 1.016 150 R CB 0.099 30.422 30.300 0.039 0.000 0.918 150 R HN 0.270 nan 8.270 nan 0.000 0.473 151 V N 2.750 122.690 119.914 0.044 0.000 2.381 151 V HA 0.008 4.128 4.120 -0.001 0.000 0.257 151 V C 0.757 176.869 176.094 0.029 0.000 1.057 151 V CA 0.435 62.757 62.300 0.036 0.000 1.013 151 V CB 1.020 32.881 31.823 0.064 0.000 1.069 151 V HN 0.135 nan 8.190 nan 0.000 0.484 152 K N 4.907 125.318 120.400 0.018 0.000 2.379 152 K HA 0.180 4.499 4.320 -0.001 0.000 0.194 152 K C 0.661 177.268 176.600 0.011 0.000 1.031 152 K CA 0.369 56.665 56.287 0.015 0.000 1.037 152 K CB 0.232 32.741 32.500 0.014 0.000 0.824 152 K HN 0.820 nan 8.250 nan 0.000 0.516 153 R N -1.798 118.707 120.500 0.008 0.000 2.739 153 R HA 0.382 4.722 4.340 -0.001 0.000 0.266 153 R C -1.574 174.726 176.300 -0.001 0.000 1.044 153 R CA -0.729 55.374 56.100 0.004 0.000 0.885 153 R CB 0.874 31.173 30.300 -0.001 0.000 1.260 153 R HN -0.232 nan 8.270 nan 0.000 0.477 154 V N 3.306 123.220 119.914 0.000 0.000 2.409 154 V HA 0.463 4.582 4.120 -0.001 0.000 0.290 154 V C -0.396 175.689 176.094 -0.014 0.000 1.017 154 V CA -0.591 61.705 62.300 -0.006 0.000 0.841 154 V CB 1.365 33.193 31.823 0.009 0.000 1.003 154 V HN 0.531 nan 8.190 nan 0.000 0.426 155 L N 5.993 127.201 121.223 -0.025 0.000 2.333 155 L HA 0.648 4.987 4.340 -0.001 0.000 0.269 155 L C -2.582 174.264 176.870 -0.039 0.000 1.010 155 L CA -2.236 52.586 54.840 -0.029 0.000 0.818 155 L CB 2.567 44.609 42.059 -0.027 0.000 1.306 155 L HN 0.348 nan 8.230 nan 0.000 0.430 156 P HA 0.268 nan 4.420 nan 0.000 0.268 156 P C -0.996 176.281 177.300 -0.038 0.000 1.205 156 P CA 0.159 63.221 63.100 -0.063 0.000 0.771 156 P CB 0.921 32.572 31.700 -0.082 0.000 0.858 157 I N 1.676 122.237 120.570 -0.015 0.000 2.827 157 I HA 0.425 4.594 4.170 -0.001 0.000 0.298 157 I C -1.648 174.529 176.117 0.100 0.000 1.235 157 I CA -0.667 60.640 61.300 0.012 0.000 1.021 157 I CB 2.518 40.506 38.000 -0.020 0.000 1.259 157 I HN 0.182 nan 8.210 nan 0.000 0.427 158 D N 5.246 125.689 120.400 0.073 0.000 2.476 158 D HA 0.210 4.850 4.640 -0.001 0.000 0.251 158 D C 0.552 176.832 176.300 -0.034 0.000 1.291 158 D CA -0.428 53.620 54.000 0.080 0.000 0.939 158 D CB 1.865 42.777 40.800 0.186 0.000 1.221 158 D HN 0.312 nan 8.370 nan 0.000 0.567 159 V N 2.249 122.066 119.914 -0.162 0.000 3.078 159 V HA -0.062 4.057 4.120 -0.001 0.000 0.265 159 V C 1.405 177.512 176.094 0.020 0.000 1.122 159 V CA 1.084 63.306 62.300 -0.131 0.000 1.141 159 V CB -0.748 30.931 31.823 -0.240 0.000 0.735 159 V HN 0.516 nan 8.190 nan 0.000 0.498 160 H N -0.172 118.959 119.070 0.102 0.000 2.535 160 H HA 0.239 4.794 4.556 -0.000 0.000 0.273 160 H C 0.861 176.228 175.328 0.066 0.000 0.983 160 H CA 0.416 56.562 56.048 0.165 0.000 1.238 160 H CB 0.089 29.885 29.762 0.057 0.000 1.412 160 H HN 0.517 nan 8.280 nan 0.000 0.562 161 Q N 0.736 120.550 119.800 0.024 0.000 2.299 161 Q HA 0.106 4.446 4.340 -0.001 0.000 0.246 161 Q C -1.563 174.104 176.000 -0.556 0.000 0.935 161 Q CA -2.072 53.629 55.803 -0.170 0.000 0.887 161 Q CB 0.691 29.388 28.738 -0.068 0.000 1.223 161 Q HN 0.110 nan 8.270 nan 0.000 0.439 162 P HA -0.121 nan 4.420 nan 0.000 0.220 162 P C -0.298 176.854 177.300 -0.247 0.000 1.148 162 P CA 1.348 64.125 63.100 -0.538 0.000 0.803 162 P CB 0.430 31.983 31.700 -0.246 0.000 0.782 163 Q N -0.983 118.719 119.800 -0.163 0.000 2.508 163 Q HA 0.196 4.536 4.340 -0.001 0.000 0.247 163 Q C -1.979 173.982 176.000 -0.065 0.000 1.047 163 Q CA -1.848 53.905 55.803 -0.082 0.000 0.783 163 Q CB 1.240 29.946 28.738 -0.055 0.000 1.172 163 Q HN 0.098 nan 8.270 nan 0.000 0.515 164 P HA -0.156 nan 4.420 nan 0.000 0.219 164 P C 0.578 177.866 177.300 -0.020 0.000 1.146 164 P CA 1.153 64.236 63.100 -0.028 0.000 0.808 164 P CB 0.351 32.043 31.700 -0.013 0.000 0.779 165 L N -2.747 118.463 121.223 -0.022 0.000 2.607 165 L HA 0.319 4.659 4.340 -0.001 0.000 0.228 165 L C 1.075 177.933 176.870 -0.020 0.000 1.123 165 L CA 0.044 54.872 54.840 -0.020 0.000 0.890 165 L CB -0.733 41.314 42.059 -0.020 0.000 1.103 165 L HN 0.084 nan 8.230 nan 0.000 0.468 166 G N 0.339 109.126 108.800 -0.022 0.000 2.757 166 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.638 166 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.638 166 G C -0.363 174.525 174.900 -0.020 0.000 1.344 166 G CA -0.527 44.561 45.100 -0.021 0.000 0.855 166 G HN 0.328 nan 8.290 nan 0.000 0.537 167 A N -0.396 122.413 122.820 -0.018 0.000 2.354 167 A HA 0.804 5.124 4.320 -0.001 0.000 0.269 167 A C 1.802 179.378 177.584 -0.013 0.000 1.109 167 A CA 1.367 53.395 52.037 -0.016 0.000 0.800 167 A CB 0.392 19.383 19.000 -0.014 0.000 1.045 167 A HN 2.890 nan 8.150 nan 0.000 0.489 168 G N 1.578 110.372 108.800 -0.011 0.000 2.356 168 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.296 168 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.296 168 G C 0.508 175.403 174.900 -0.009 0.000 1.022 168 G CA 0.842 45.937 45.100 -0.008 0.000 0.961 168 G HN 2.048 nan 8.290 nan 0.000 0.510 169 S N -0.656 115.038 115.700 -0.010 0.000 2.632 169 S HA 0.649 5.119 4.470 -0.001 0.000 0.267 169 S C -0.059 174.537 174.600 -0.008 0.000 1.276 169 S CA -0.433 57.760 58.200 -0.011 0.000 0.998 169 S CB 1.628 64.820 63.200 -0.014 0.000 0.953 169 S HN 0.030 nan 8.310 nan 0.000 0.547 170 P HA 0.050 nan 4.420 nan 0.000 0.213 170 P C 0.450 177.748 177.300 -0.004 0.000 1.170 170 P CA 1.500 64.596 63.100 -0.005 0.000 0.902 170 P CB -0.642 31.054 31.700 -0.007 0.000 0.789 171 A N 0.908 123.724 122.820 -0.006 0.000 2.598 171 A HA 0.097 4.417 4.320 -0.001 0.000 0.239 171 A C -1.982 175.602 177.584 0.001 0.000 1.032 171 A CA -0.481 51.553 52.037 -0.005 0.000 0.760 171 A CB -1.309 17.685 19.000 -0.011 0.000 0.946 171 A HN 0.135 nan 8.150 nan 0.000 0.512 172 P HA 0.311 nan 4.420 nan 0.000 0.266 172 P C -0.822 176.486 177.300 0.015 0.000 1.215 172 P CA 0.484 63.593 63.100 0.014 0.000 0.763 172 P CB 0.309 32.024 31.700 0.024 0.000 0.806 173 L N 5.588 126.818 121.223 0.012 0.000 2.354 173 L HA 0.588 4.928 4.340 -0.001 0.000 0.269 173 L C -1.696 175.183 176.870 0.015 0.000 1.005 173 L CA -1.998 52.849 54.840 0.012 0.000 0.819 173 L CB 1.754 43.816 42.059 0.005 0.000 1.311 173 L HN 0.281 nan 8.230 nan 0.000 0.423 174 P HA 0.405 nan 4.420 nan 0.000 0.281 174 P C -0.913 176.408 177.300 0.035 0.000 1.249 174 P CA -0.493 62.620 63.100 0.021 0.000 0.810 174 P CB 1.459 33.169 31.700 0.017 0.000 1.008 175 A N 1.493 124.334 122.820 0.035 0.000 2.351 175 A HA 0.140 4.460 4.320 -0.001 0.000 0.257 175 A C 1.065 178.702 177.584 0.088 0.000 1.087 175 A CA -0.337 51.730 52.037 0.050 0.000 0.798 175 A CB -0.004 19.006 19.000 0.017 0.000 1.033 175 A HN 0.593 nan 8.150 nan 0.000 0.488 176 D N 0.163 120.650 120.400 0.146 0.000 2.224 176 D HA 0.211 4.850 4.640 -0.001 0.000 0.205 176 D C 0.689 177.144 176.300 0.257 0.000 0.965 176 D CA 1.873 56.010 54.000 0.229 0.000 0.852 176 D CB 0.143 41.149 40.800 0.343 0.000 0.947 176 D HN 0.691 nan 8.370 nan 0.000 0.494 177 A N -0.061 122.846 122.820 0.146 0.000 2.587 177 A HA 0.669 4.988 4.320 -0.001 0.000 0.293 177 A C -1.507 176.048 177.584 -0.049 0.000 1.087 177 A CA -0.607 51.479 52.037 0.082 0.000 0.692 177 A CB 1.357 20.395 19.000 0.063 0.000 1.291 177 A HN 0.038 nan 8.150 nan 0.000 0.407 178 L N 0.961 122.175 121.223 -0.015 0.000 2.381 178 L HA 0.726 5.065 4.340 -0.001 0.000 0.268 178 L C -0.999 175.826 176.870 -0.075 0.000 0.997 178 L CA -1.056 53.752 54.840 -0.054 0.000 0.818 178 L CB 2.080 44.132 42.059 -0.012 0.000 1.310 178 L HN 0.483 nan 8.230 nan 0.000 0.416 179 V N 1.150 121.002 119.914 -0.103 0.000 2.680 179 V HA 0.656 4.776 4.120 -0.001 0.000 0.309 179 V C -0.436 175.591 176.094 -0.112 0.000 1.052 179 V CA -0.471 61.769 62.300 -0.100 0.000 0.908 179 V CB 2.023 33.784 31.823 -0.102 0.000 1.001 179 V HN 0.771 nan 8.190 nan 0.000 0.431 180 S N 2.346 117.977 115.700 -0.114 0.000 2.626 180 S HA 0.767 5.237 4.470 -0.001 0.000 0.275 180 S C -0.954 173.569 174.600 -0.128 0.000 1.175 180 S CA 0.054 58.185 58.200 -0.114 0.000 0.982 180 S CB 1.279 64.415 63.200 -0.105 0.000 1.093 180 S HN 1.308 nan 8.310 nan 0.000 0.472 181 A N 3.169 125.928 122.820 -0.102 0.000 2.335 181 A HA 0.791 5.111 4.320 -0.001 0.000 0.304 181 A C -0.196 177.419 177.584 0.053 0.000 1.118 181 A CA -0.557 51.403 52.037 -0.129 0.000 0.757 181 A CB -0.226 18.799 19.000 0.042 0.000 1.188 181 A HN 1.432 nan 8.150 nan 0.000 0.460 182 F N 0.415 120.375 119.950 0.017 0.000 3.074 182 F HA -0.293 4.234 4.527 -0.001 0.000 0.287 182 F C 1.390 177.204 175.800 0.022 0.000 0.932 182 F CA 0.846 58.861 58.000 0.026 0.000 0.995 182 F CB -1.693 37.354 39.000 0.079 0.000 0.966 182 F HN 0.723 nan 8.300 nan 0.000 0.721 183 C N -0.472 118.888 119.300 0.101 0.000 2.463 183 C HA 0.216 4.676 4.460 -0.001 0.000 0.322 183 C C 2.524 177.540 174.990 0.043 0.000 1.556 183 C CA 0.777 59.814 59.018 0.032 0.000 2.225 183 C CB -1.003 26.706 27.740 -0.052 0.000 1.995 183 C HN 0.528 nan 8.230 nan 0.000 0.678 184 L N 2.294 123.537 121.223 0.033 0.000 1.971 184 L HA -0.148 4.191 4.340 -0.001 0.000 0.215 184 L C 2.860 179.900 176.870 0.283 0.000 1.072 184 L CA 2.532 57.382 54.840 0.017 0.000 0.758 184 L CB -1.070 40.852 42.059 -0.229 0.000 0.889 184 L HN 0.612 nan 8.230 nan 0.000 0.433 185 E N 0.893 121.380 120.200 0.478 0.000 2.338 185 E HA -0.165 4.185 4.350 -0.001 0.000 0.197 185 E C 1.734 178.517 176.600 0.304 0.000 1.007 185 E CA 1.290 57.952 56.400 0.436 0.000 0.849 185 E CB -0.050 29.846 29.700 0.328 0.000 0.774 185 E HN 0.452 nan 8.360 nan 0.000 0.506 186 A N 1.252 124.238 122.820 0.277 0.000 2.238 186 A HA 0.178 4.498 4.320 -0.001 0.000 0.210 186 A C 1.864 179.686 177.584 0.396 0.000 1.179 186 A CA 0.615 52.851 52.037 0.332 0.000 0.827 186 A CB 0.132 19.299 19.000 0.280 0.000 0.856 186 A HN 0.268 nan 8.150 nan 0.000 0.488 187 V N -4.333 115.738 119.914 0.262 0.000 3.252 187 V HA 0.407 4.527 4.120 -0.001 0.000 0.320 187 V C -0.034 176.245 176.094 0.309 0.000 1.459 187 V CA 0.025 62.457 62.300 0.220 0.000 1.095 187 V CB -0.069 31.694 31.823 -0.100 0.000 0.997 187 V HN 0.103 nan 8.190 nan 0.000 0.469 188 S N 2.349 118.230 115.700 0.301 0.000 2.498 188 S HA 0.596 5.065 4.470 -0.001 0.000 0.317 188 S C -2.013 172.713 174.600 0.210 0.000 1.090 188 S CA -0.698 57.684 58.200 0.303 0.000 1.089 188 S CB 2.104 65.515 63.200 0.352 0.000 0.997 188 S HN 0.231 nan 8.310 nan 0.000 0.470 189 P HA -0.024 nan 4.420 nan 0.000 0.218 189 P C -0.205 177.148 177.300 0.089 0.000 1.149 189 P CA 1.203 64.361 63.100 0.096 0.000 0.817 189 P CB 0.008 31.735 31.700 0.045 0.000 0.785 190 D N -4.515 115.941 120.400 0.094 0.000 2.639 190 D HA 0.095 4.734 4.640 -0.001 0.000 0.271 190 D C 0.405 176.763 176.300 0.096 0.000 1.254 190 D CA -0.814 53.230 54.000 0.074 0.000 0.810 190 D CB -0.067 40.761 40.800 0.048 0.000 1.351 190 D HN -0.284 nan 8.370 nan 0.000 0.427 191 L N 0.832 122.089 121.223 0.056 0.000 2.079 191 L HA 0.008 4.347 4.340 -0.001 0.000 0.210 191 L C 2.194 179.140 176.870 0.128 0.000 1.081 191 L CA 2.698 57.574 54.840 0.061 0.000 0.752 191 L CB -1.022 41.034 42.059 -0.005 0.000 0.896 191 L HN 0.699 nan 8.230 nan 0.000 0.433 192 A N -1.821 121.048 122.820 0.082 0.000 1.902 192 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 192 A C 2.538 180.169 177.584 0.078 0.000 1.181 192 A CA 1.982 54.060 52.037 0.069 0.000 0.623 192 A CB -1.096 17.927 19.000 0.040 0.000 0.818 192 A HN 0.537 nan 8.150 nan 0.000 0.443 193 S N -1.531 114.224 115.700 0.092 0.000 2.368 193 S HA -0.170 4.300 4.470 -0.001 0.000 0.225 193 S C 1.781 176.469 174.600 0.147 0.000 1.030 193 S CA 1.540 59.798 58.200 0.096 0.000 0.999 193 S CB -0.570 62.677 63.200 0.078 0.000 0.844 193 S HN 0.567 nan 8.310 nan 0.000 0.459 194 F N 2.320 122.296 119.950 0.043 0.000 2.065 194 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 194 F C 2.552 178.341 175.800 -0.018 0.000 1.112 194 F CA 2.514 60.532 58.000 0.029 0.000 1.212 194 F CB -0.918 38.097 39.000 0.025 0.000 0.975 194 F HN 0.294 nan 8.300 nan 0.000 0.476 195 Q N 0.680 120.584 119.800 0.173 0.000 2.077 195 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 195 Q C 2.297 178.220 176.000 -0.129 0.000 0.989 195 Q CA 2.174 57.998 55.803 0.036 0.000 0.853 195 Q CB -0.323 28.462 28.738 0.078 0.000 0.907 195 Q HN 0.427 nan 8.270 nan 0.000 0.418 196 R N -0.597 119.811 120.500 -0.152 0.000 2.081 196 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 196 R C 2.305 178.157 176.300 -0.748 0.000 1.131 196 R CA 1.090 56.969 56.100 -0.369 0.000 0.960 196 R CB -0.552 29.611 30.300 -0.227 0.000 0.856 196 R HN 0.362 nan 8.270 nan 0.000 0.436 197 A N 1.472 124.038 122.820 -0.424 0.000 1.908 197 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 197 A C 2.089 179.478 177.584 -0.325 0.000 1.181 197 A CA 1.147 52.982 52.037 -0.338 0.000 0.627 197 A CB -0.503 18.357 19.000 -0.234 0.000 0.818 197 A HN 0.225 nan 8.150 nan 0.000 0.445 198 L N 0.236 121.237 121.223 -0.370 0.000 2.046 198 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 198 L C 1.564 178.364 176.870 -0.117 0.000 1.077 198 L CA 2.505 57.186 54.840 -0.265 0.000 0.747 198 L CB -0.869 41.013 42.059 -0.296 0.000 0.896 198 L HN 0.346 nan 8.230 nan 0.000 0.432 199 D N -1.254 119.050 120.400 -0.159 0.000 2.144 199 D HA -0.187 4.452 4.640 -0.001 0.000 0.199 199 D C 2.022 178.332 176.300 0.016 0.000 0.984 199 D CA 1.675 55.631 54.000 -0.074 0.000 0.834 199 D CB -0.203 40.538 40.800 -0.098 0.000 0.955 199 D HN 0.604 nan 8.370 nan 0.000 0.465 200 H N 0.382 119.437 119.070 -0.026 0.000 2.326 200 H HA -0.020 4.536 4.556 -0.001 0.000 0.301 200 H C 2.389 177.699 175.328 -0.030 0.000 1.081 200 H CA 1.011 57.044 56.048 -0.026 0.000 1.334 200 H CB -0.031 29.714 29.762 -0.028 0.000 1.385 200 H HN 0.214 nan 8.280 nan 0.000 0.504 201 I N -0.804 119.811 120.570 0.075 0.000 2.546 201 I HA -0.110 4.060 4.170 -0.001 0.000 0.255 201 I C 1.611 177.756 176.117 0.047 0.000 1.163 201 I CA 1.233 62.551 61.300 0.031 0.000 1.457 201 I CB -0.287 37.700 38.000 -0.021 0.000 1.092 201 I HN 0.026 nan 8.210 nan 0.000 0.434 202 T N 1.357 115.950 114.554 0.065 0.000 2.915 202 T HA -0.132 4.217 4.350 -0.001 0.000 0.269 202 T C 1.938 176.644 174.700 0.011 0.000 1.071 202 T CA 2.042 64.183 62.100 0.068 0.000 1.132 202 T CB -0.619 68.274 68.868 0.042 0.000 0.878 202 T HN 0.711 nan 8.240 nan 0.000 0.479 203 T N 0.767 115.333 114.554 0.019 0.000 3.007 203 T HA 0.073 4.423 4.350 -0.001 0.000 0.270 203 T C 1.740 176.443 174.700 0.005 0.000 1.107 203 T CA 0.628 62.731 62.100 0.006 0.000 1.118 203 T CB -0.584 68.294 68.868 0.017 0.000 0.889 203 T HN 0.354 nan 8.240 nan 0.000 0.506 204 L N -0.564 120.667 121.223 0.014 0.000 2.509 204 L HA 0.403 4.742 4.340 -0.001 0.000 0.222 204 L C 0.660 177.540 176.870 0.016 0.000 1.123 204 L CA -0.191 54.655 54.840 0.010 0.000 0.856 204 L CB -0.113 41.950 42.059 0.006 0.000 0.985 204 L HN 0.259 nan 8.230 nan 0.000 0.456 205 L N 1.298 122.534 121.223 0.022 0.000 2.282 205 L HA 0.323 4.663 4.340 -0.001 0.000 0.288 205 L C 0.587 177.464 176.870 0.011 0.000 1.033 205 L CA -0.440 54.420 54.840 0.034 0.000 0.807 205 L CB 1.025 43.126 42.059 0.069 0.000 1.209 205 L HN 0.159 nan 8.230 nan 0.000 0.423 206 R N 4.775 125.291 120.500 0.026 0.000 2.734 206 R HA 0.365 4.704 4.340 -0.001 0.000 0.266 206 R C -2.392 173.902 176.300 -0.010 0.000 1.044 206 R CA -1.211 54.897 56.100 0.014 0.000 1.128 206 R CB -0.553 29.769 30.300 0.037 0.000 1.010 206 R HN 0.415 nan 8.270 nan 0.000 0.461 207 P HA 0.042 nan 4.420 nan 0.000 0.265 207 P C 0.417 177.693 177.300 -0.040 0.000 1.193 207 P CA 1.153 64.219 63.100 -0.056 0.000 0.765 207 P CB 0.934 32.605 31.700 -0.049 0.000 0.823 208 G N 1.715 110.471 108.800 -0.074 0.000 2.199 208 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.254 208 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.254 208 G C 0.642 175.482 174.900 -0.100 0.000 0.982 208 G CA -0.092 44.962 45.100 -0.076 0.000 0.632 208 G HN 0.890 nan 8.290 nan 0.000 0.529 209 G N -0.741 108.037 108.800 -0.038 0.000 2.599 209 G HA2 0.548 4.508 3.960 -0.001 0.000 0.264 209 G HA3 0.548 4.508 3.960 -0.001 0.000 0.264 209 G C -0.323 174.564 174.900 -0.022 0.000 1.200 209 G CA -0.324 44.815 45.100 0.064 0.000 0.896 209 G HN 0.480 nan 8.290 nan 0.000 0.536 210 H N -0.798 118.399 119.070 0.212 0.000 2.529 210 H HA 0.447 5.002 4.556 -0.001 0.000 0.348 210 H C -0.986 174.445 175.328 0.172 0.000 1.152 210 H CA -0.558 55.641 56.048 0.253 0.000 1.202 210 H CB 2.430 32.383 29.762 0.318 0.000 1.562 210 H HN 0.324 nan 8.280 nan 0.000 0.515 211 L N 3.164 124.535 121.223 0.247 0.000 2.356 211 L HA 0.356 4.696 4.340 -0.001 0.000 0.277 211 L C -1.482 175.373 176.870 -0.025 0.000 0.996 211 L CA -0.490 54.376 54.840 0.044 0.000 0.822 211 L CB 1.124 43.106 42.059 -0.129 0.000 1.256 211 L HN 0.458 nan 8.230 nan 0.000 0.413 212 L N 6.189 127.352 121.223 -0.101 0.000 2.276 212 L HA 0.491 4.830 4.340 -0.001 0.000 0.286 212 L C -0.950 175.791 176.870 -0.215 0.000 1.024 212 L CA -0.638 54.069 54.840 -0.222 0.000 0.826 212 L CB 1.495 43.448 42.059 -0.176 0.000 1.211 212 L HN 0.525 nan 8.230 nan 0.000 0.422 213 L N 5.379 126.433 121.223 -0.281 0.000 2.333 213 L HA 0.641 4.980 4.340 -0.001 0.000 0.280 213 L C -0.571 176.197 176.870 -0.169 0.000 1.004 213 L CA -0.028 54.724 54.840 -0.146 0.000 0.820 213 L CB 1.592 43.638 42.059 -0.022 0.000 1.247 213 L HN 0.378 nan 8.230 nan 0.000 0.416 214 I N 4.026 124.427 120.570 -0.282 0.000 2.569 214 I HA 0.857 5.027 4.170 -0.001 0.000 0.296 214 I C 0.219 175.646 176.117 -1.149 0.000 1.028 214 I CA -0.586 60.381 61.300 -0.556 0.000 1.082 214 I CB 2.065 39.880 38.000 -0.309 0.000 1.264 214 I HN 0.720 nan 8.210 nan 0.000 0.429 215 G N 2.939 110.656 108.800 -1.805 0.000 2.559 215 G HA2 0.643 4.603 3.960 -0.001 0.000 0.291 215 G HA3 0.643 4.603 3.960 -0.001 0.000 0.291 215 G C -1.817 172.650 174.900 -0.722 0.000 1.424 215 G CA -0.584 43.640 45.100 -1.460 0.000 0.786 215 G HN 0.752 nan 8.290 nan 0.000 0.485 216 A N -0.252 122.582 122.820 0.024 0.000 2.363 216 A HA 0.720 5.040 4.320 -0.001 0.000 0.270 216 A C -0.068 177.661 177.584 0.241 0.000 1.121 216 A CA -0.214 51.955 52.037 0.220 0.000 0.800 216 A CB 0.267 19.398 19.000 0.218 0.000 1.052 216 A HN 0.662 nan 8.150 nan 0.000 0.493 217 L N 2.100 123.444 121.223 0.202 0.000 2.295 217 L HA 0.362 4.701 4.340 -0.001 0.000 0.285 217 L C 0.078 176.986 176.870 0.063 0.000 1.035 217 L CA -0.448 54.492 54.840 0.166 0.000 0.806 217 L CB 1.020 43.175 42.059 0.160 0.000 1.214 217 L HN 0.816 nan 8.230 nan 0.000 0.426 218 E N 1.189 121.410 120.200 0.034 0.000 2.360 218 E HA -0.248 4.102 4.350 -0.001 0.000 0.238 218 E C -0.225 176.371 176.600 -0.006 0.000 1.186 218 E CA 0.807 57.210 56.400 0.005 0.000 0.719 218 E CB -1.065 28.631 29.700 -0.006 0.000 1.236 218 E HN 0.724 nan 8.360 nan 0.000 0.386 219 E N -0.047 120.157 120.200 0.006 0.000 2.179 219 E HA 0.428 4.777 4.350 -0.001 0.000 0.275 219 E C 0.743 177.354 176.600 0.019 0.000 0.945 219 E CA 0.313 56.694 56.400 -0.031 0.000 0.792 219 E CB 0.926 30.608 29.700 -0.029 0.000 1.125 219 E HN 0.075 nan 8.360 nan 0.000 0.397 220 S N 4.101 119.804 115.700 0.005 0.000 2.549 220 S HA 0.217 4.687 4.470 -0.001 0.000 0.225 220 S C -0.122 174.647 174.600 0.283 0.000 1.039 220 S CA -0.744 57.541 58.200 0.143 0.000 0.942 220 S CB 0.092 63.404 63.200 0.187 0.000 0.881 220 S HN 0.626 nan 8.310 nan 0.000 0.503 221 W N 0.520 121.903 121.300 0.138 0.000 3.248 221 W HA 0.687 5.346 4.660 -0.000 0.000 0.311 221 W C -1.933 174.734 176.519 0.246 0.000 1.258 221 W CA -1.644 55.792 57.345 0.152 0.000 1.191 221 W CB 0.213 29.710 29.460 0.061 0.000 1.389 221 W HN 0.182 nan 8.180 nan 0.000 0.561 222 Y N 0.261 120.747 120.300 0.309 0.000 2.625 222 Y HA 0.800 5.349 4.550 -0.000 0.000 0.338 222 Y C -1.752 174.345 175.900 0.327 0.000 1.123 222 Y CA -1.794 56.428 58.100 0.204 0.000 1.046 222 Y CB 1.535 40.032 38.460 0.061 0.000 1.299 222 Y HN 0.360 nan 8.280 nan 0.000 0.464 223 L N 2.581 123.925 121.223 0.201 0.000 2.317 223 L HA 0.814 5.154 4.340 -0.001 0.000 0.281 223 L C -0.146 176.714 176.870 -0.016 0.000 1.024 223 L CA -1.149 53.714 54.840 0.039 0.000 0.810 223 L CB 2.044 44.181 42.059 0.131 0.000 1.240 223 L HN 0.957 nan 8.230 nan 0.000 0.427 224 A N 2.362 125.090 122.820 -0.155 0.000 3.105 224 A HA 0.678 4.997 4.320 -0.001 0.000 0.297 224 A C 0.561 178.013 177.584 -0.221 0.000 0.977 224 A CA 0.187 52.082 52.037 -0.236 0.000 1.020 224 A CB 0.094 18.749 19.000 -0.576 0.000 1.098 224 A HN 1.033 nan 8.150 nan 0.000 0.497 225 G N 0.273 109.004 108.800 -0.114 0.000 2.848 225 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.246 225 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.246 225 G C 0.766 175.626 174.900 -0.067 0.000 1.374 225 G CA 0.255 45.305 45.100 -0.083 0.000 0.982 225 G HN 0.233 nan 8.290 nan 0.000 0.563 226 E N 1.323 121.487 120.200 -0.061 0.000 2.072 226 E HA 0.218 4.568 4.350 -0.001 0.000 0.190 226 E C 1.873 178.432 176.600 -0.069 0.000 0.982 226 E CA 1.067 57.436 56.400 -0.052 0.000 0.803 226 E CB -0.589 29.091 29.700 -0.034 0.000 0.755 226 E HN 1.158 nan 8.360 nan 0.000 0.453 227 A N 2.202 124.971 122.820 -0.084 0.000 2.484 227 A HA 0.105 4.425 4.320 -0.001 0.000 0.268 227 A C 0.380 177.874 177.584 -0.151 0.000 1.114 227 A CA 0.085 52.056 52.037 -0.112 0.000 0.780 227 A CB -0.343 18.590 19.000 -0.112 0.000 1.061 227 A HN 0.059 nan 8.150 nan 0.000 0.505 228 R N 3.555 123.975 120.500 -0.134 0.000 2.233 228 R HA 0.500 4.840 4.340 -0.001 0.000 0.334 228 R C -1.375 174.847 176.300 -0.129 0.000 1.037 228 R CA -0.455 55.574 56.100 -0.119 0.000 0.920 228 R CB 0.043 30.271 30.300 -0.120 0.000 1.137 228 R HN 0.617 nan 8.270 nan 0.000 0.492 229 L N 2.752 123.836 121.223 -0.231 0.000 2.357 229 L HA 0.395 4.735 4.340 -0.001 0.000 0.273 229 L C 0.392 177.287 176.870 0.041 0.000 1.080 229 L CA -0.325 54.386 54.840 -0.214 0.000 0.803 229 L CB 1.848 43.609 42.059 -0.496 0.000 1.174 229 L HN 0.507 nan 8.230 nan 0.000 0.443 230 T N 1.929 116.533 114.554 0.082 0.000 2.806 230 T HA 0.576 4.926 4.350 -0.001 0.000 0.290 230 T C -0.296 174.537 174.700 0.222 0.000 0.966 230 T CA -0.363 61.838 62.100 0.169 0.000 1.060 230 T CB 1.165 70.102 68.868 0.115 0.000 0.927 230 T HN 0.254 nan 8.240 nan 0.000 0.485 231 V N 3.434 123.496 119.914 0.247 0.000 2.735 231 V HA 0.403 4.523 4.120 -0.001 0.000 0.310 231 V C 0.011 176.207 176.094 0.171 0.000 1.061 231 V CA -0.982 61.464 62.300 0.243 0.000 0.913 231 V CB 2.185 34.169 31.823 0.267 0.000 1.005 231 V HN 0.679 nan 8.190 nan 0.000 0.428 232 V N 7.830 127.836 119.914 0.152 0.000 2.415 232 V HA 0.304 4.424 4.120 -0.001 0.000 0.267 232 V C -1.884 174.239 176.094 0.048 0.000 1.042 232 V CA -1.500 60.855 62.300 0.092 0.000 1.000 232 V CB 1.251 33.124 31.823 0.083 0.000 1.015 232 V HN 0.808 nan 8.190 nan 0.000 0.478 233 P HA 0.158 nan 4.420 nan 0.000 0.267 233 P C -0.612 176.659 177.300 -0.049 0.000 1.209 233 P CA 0.390 63.495 63.100 0.009 0.000 0.763 233 P CB 1.064 32.774 31.700 0.017 0.000 0.816 234 V N 0.975 120.844 119.914 -0.074 0.000 3.001 234 V HA 0.819 4.938 4.120 -0.001 0.000 0.314 234 V C 0.009 176.036 176.094 -0.112 0.000 1.099 234 V CA -0.946 61.255 62.300 -0.165 0.000 0.989 234 V CB 1.787 33.386 31.823 -0.373 0.000 1.040 234 V HN 0.641 nan 8.190 nan 0.000 0.434 235 S N 0.719 116.332 115.700 -0.144 0.000 2.747 235 S HA 0.468 4.938 4.470 -0.001 0.000 0.300 235 S C 0.840 175.341 174.600 -0.165 0.000 1.121 235 S CA 0.218 58.355 58.200 -0.105 0.000 0.995 235 S CB 1.626 64.779 63.200 -0.079 0.000 1.113 235 S HN 1.051 nan 8.310 nan 0.000 0.547 236 E N 0.641 120.774 120.200 -0.113 0.000 2.085 236 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 236 E C 1.577 178.086 176.600 -0.151 0.000 0.994 236 E CA 1.636 57.953 56.400 -0.140 0.000 0.801 236 E CB -0.265 29.411 29.700 -0.039 0.000 0.743 236 E HN 0.814 nan 8.360 nan 0.000 0.453 237 E N 0.323 120.461 120.200 -0.103 0.000 2.077 237 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 237 E C 2.090 178.626 176.600 -0.108 0.000 0.989 237 E CA 1.312 57.660 56.400 -0.086 0.000 0.800 237 E CB -0.026 29.638 29.700 -0.060 0.000 0.746 237 E HN 0.362 nan 8.360 nan 0.000 0.452 238 E N 0.241 120.358 120.200 -0.139 0.000 2.106 238 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 238 E C 2.153 178.637 176.600 -0.194 0.000 0.984 238 E CA 0.935 57.241 56.400 -0.158 0.000 0.806 238 E CB 0.124 29.708 29.700 -0.195 0.000 0.750 238 E HN 0.066 nan 8.360 nan 0.000 0.458 239 V N 1.041 120.781 119.914 -0.291 0.000 2.307 239 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 239 V C 2.397 178.383 176.094 -0.180 0.000 1.045 239 V CA 1.765 63.869 62.300 -0.326 0.000 1.024 239 V CB -0.465 30.919 31.823 -0.731 0.000 0.651 239 V HN 0.204 nan 8.190 nan 0.000 0.449 240 R N 0.049 120.452 120.500 -0.161 0.000 2.080 240 R HA -0.255 4.084 4.340 -0.001 0.000 0.236 240 R C 2.416 178.684 176.300 -0.053 0.000 1.137 240 R CA 2.245 58.288 56.100 -0.095 0.000 0.943 240 R CB -0.298 29.957 30.300 -0.074 0.000 0.846 240 R HN 0.494 nan 8.270 nan 0.000 0.431 241 E N 0.396 120.568 120.200 -0.047 0.000 2.085 241 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 241 E C 1.667 178.273 176.600 0.011 0.000 0.994 241 E CA 1.806 58.195 56.400 -0.019 0.000 0.801 241 E CB -0.326 29.360 29.700 -0.024 0.000 0.743 241 E HN 0.436 nan 8.360 nan 0.000 0.453 242 A N 0.462 123.300 122.820 0.029 0.000 1.908 242 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 242 A C 2.403 180.035 177.584 0.080 0.000 1.181 242 A CA 1.659 53.751 52.037 0.091 0.000 0.627 242 A CB -0.857 18.284 19.000 0.235 0.000 0.818 242 A HN 0.350 nan 8.150 nan 0.000 0.445 243 L N -0.733 120.517 121.223 0.045 0.000 2.046 243 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 243 L C 2.551 179.515 176.870 0.156 0.000 1.077 243 L CA 1.175 56.050 54.840 0.059 0.000 0.747 243 L CB -0.532 41.483 42.059 -0.073 0.000 0.896 243 L HN 0.254 nan 8.230 nan 0.000 0.432 244 V N -0.387 119.569 119.914 0.071 0.000 2.343 244 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 244 V C 2.610 178.731 176.094 0.045 0.000 1.051 244 V CA 1.701 64.032 62.300 0.052 0.000 1.036 244 V CB -0.548 31.284 31.823 0.014 0.000 0.654 244 V HN 0.363 nan 8.190 nan 0.000 0.451 245 R N 0.137 120.663 120.500 0.044 0.000 2.152 245 R HA -0.077 4.263 4.340 -0.001 0.000 0.232 245 R C 2.082 178.397 176.300 0.026 0.000 1.117 245 R CA 1.382 57.499 56.100 0.028 0.000 0.981 245 R CB -0.243 30.075 30.300 0.031 0.000 0.870 245 R HN 0.469 nan 8.270 nan 0.000 0.451 246 S N -1.303 114.437 115.700 0.066 0.000 2.556 246 S HA 0.224 4.693 4.470 -0.001 0.000 0.216 246 S C 0.632 175.173 174.600 -0.099 0.000 0.970 246 S CA 0.462 58.685 58.200 0.039 0.000 0.912 246 S CB 1.232 64.533 63.200 0.168 0.000 0.790 246 S HN 0.601 nan 8.310 nan 0.000 0.504 247 G N 0.997 109.748 108.800 -0.081 0.000 2.165 247 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.226 247 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.226 247 G C -0.381 174.352 174.900 -0.279 0.000 1.035 247 G CA -0.475 44.521 45.100 -0.174 0.000 0.744 247 G HN 0.456 nan 8.290 nan 0.000 0.501 248 Y N -0.321 119.944 120.300 -0.059 0.000 2.420 248 Y HA 0.616 5.165 4.550 -0.001 0.000 0.334 248 Y C 0.689 176.538 175.900 -0.084 0.000 1.094 248 Y CA -0.823 57.232 58.100 -0.075 0.000 1.126 248 Y CB 1.465 39.882 38.460 -0.071 0.000 1.217 248 Y HN 0.109 nan 8.280 nan 0.000 0.462 249 K N 2.090 122.527 120.400 0.060 0.000 2.227 249 K HA 0.485 4.805 4.320 -0.001 0.000 0.280 249 K C -1.368 175.199 176.600 -0.055 0.000 1.041 249 K CA -0.493 55.782 56.287 -0.020 0.000 0.905 249 K CB 0.710 33.168 32.500 -0.070 0.000 1.068 249 K HN 0.514 nan 8.250 nan 0.000 0.470 250 V N 6.618 126.490 119.914 -0.070 0.000 2.427 250 V HA 0.111 4.231 4.120 -0.001 0.000 0.268 250 V C 1.254 177.239 176.094 -0.182 0.000 1.046 250 V CA -0.300 61.932 62.300 -0.114 0.000 0.970 250 V CB 0.860 32.637 31.823 -0.076 0.000 1.001 250 V HN 0.810 nan 8.190 nan 0.000 0.476 251 R N 2.221 122.528 120.500 -0.322 0.000 2.140 251 R HA 0.205 4.545 4.340 -0.001 0.000 0.213 251 R C 0.022 176.172 176.300 -0.250 0.000 1.059 251 R CA 0.418 56.231 56.100 -0.479 0.000 1.000 251 R CB 0.204 29.775 30.300 -1.214 0.000 0.910 251 R HN 0.742 nan 8.270 nan 0.000 0.455 252 D N -0.660 119.686 120.400 -0.090 0.000 2.837 252 D HA 0.339 4.979 4.640 -0.001 0.000 0.220 252 D C -1.965 174.407 176.300 0.120 0.000 1.236 252 D CA -0.558 53.510 54.000 0.113 0.000 0.838 252 D CB 1.495 42.511 40.800 0.361 0.000 1.647 252 D HN -0.183 nan 8.370 nan 0.000 0.486 253 L N 3.717 125.033 121.223 0.154 0.000 2.611 253 L HA 0.499 4.839 4.340 -0.001 0.000 0.263 253 L C -1.346 175.675 176.870 0.251 0.000 0.969 253 L CA -0.273 54.669 54.840 0.170 0.000 0.894 253 L CB 1.001 43.100 42.059 0.067 0.000 1.229 253 L HN 0.547 nan 8.230 nan 0.000 0.416 254 R N 1.914 122.655 120.500 0.402 0.000 2.803 254 R HA 0.909 5.249 4.340 -0.001 0.000 0.276 254 R C -0.997 175.648 176.300 0.575 0.000 0.978 254 R CA -0.806 55.569 56.100 0.457 0.000 0.939 254 R CB 1.783 32.375 30.300 0.486 0.000 1.179 254 R HN 0.412 nan 8.270 nan 0.000 0.472 255 T N 1.722 116.530 114.554 0.424 0.000 2.807 255 T HA 0.244 4.594 4.350 -0.001 0.000 0.279 255 T C -1.666 173.046 174.700 0.020 0.000 0.993 255 T CA -0.484 61.762 62.100 0.245 0.000 0.970 255 T CB 0.728 69.672 68.868 0.128 0.000 0.950 255 T HN 0.487 nan 8.240 nan 0.000 0.441 256 Y N 4.163 124.146 120.300 -0.528 0.000 2.331 256 Y HA 0.592 5.142 4.550 -0.000 0.000 0.338 256 Y C -0.586 175.065 175.900 -0.416 0.000 0.976 256 Y CA -1.274 56.315 58.100 -0.852 0.000 1.137 256 Y CB 0.502 37.884 38.460 -1.795 0.000 1.172 256 Y HN 0.552 nan 8.280 nan 0.000 0.478 257 I N 7.793 127.904 120.570 -0.766 0.000 2.325 257 I HA 0.131 4.301 4.170 -0.001 0.000 0.291 257 I C -0.077 175.594 176.117 -0.744 0.000 1.019 257 I CA -0.645 60.329 61.300 -0.543 0.000 1.302 257 I CB 1.065 38.858 38.000 -0.345 0.000 1.401 257 I HN 0.650 nan 8.210 nan 0.000 0.485 258 M N 10.119 129.482 119.600 -0.395 0.000 2.268 258 M HA 0.216 4.695 4.480 -0.001 0.000 0.349 258 M C -2.305 173.876 176.300 -0.198 0.000 1.485 258 M CA -1.280 53.877 55.300 -0.238 0.000 1.094 258 M CB 0.003 32.549 32.600 -0.091 0.000 1.843 258 M HN 0.188 nan 8.290 nan 0.000 0.460 259 P HA 0.171 nan 4.420 nan 0.000 0.271 259 P C -0.185 177.098 177.300 -0.028 0.000 1.218 259 P CA -0.102 62.957 63.100 -0.068 0.000 0.780 259 P CB 0.595 32.310 31.700 0.026 0.000 0.901 260 A N 2.828 125.641 122.820 -0.012 0.000 1.903 260 A HA -0.280 4.039 4.320 -0.001 0.000 0.219 260 A C 2.024 179.614 177.584 0.010 0.000 1.191 260 A CA 2.040 54.075 52.037 -0.005 0.000 0.638 260 A CB -1.844 17.161 19.000 0.009 0.000 0.823 260 A HN 0.818 nan 8.150 nan 0.000 0.451 261 H N -0.449 118.600 119.070 -0.035 0.000 2.545 261 H HA 0.098 4.653 4.556 -0.001 0.000 0.282 261 H C 1.327 176.635 175.328 -0.032 0.000 1.020 261 H CA 1.307 57.337 56.048 -0.029 0.000 1.243 261 H CB -0.175 29.572 29.762 -0.025 0.000 1.377 261 H HN 0.461 nan 8.280 nan 0.000 0.581 262 L N 0.577 121.583 121.223 -0.361 0.000 2.607 262 L HA 0.127 4.467 4.340 -0.001 0.000 0.228 262 L C 0.417 177.156 176.870 -0.218 0.000 1.123 262 L CA 0.060 54.679 54.840 -0.368 0.000 0.890 262 L CB 0.244 42.193 42.059 -0.183 0.000 1.103 262 L HN 0.110 nan 8.230 nan 0.000 0.468 263 Q N 0.474 120.181 119.800 -0.156 0.000 2.472 263 Q HA 0.056 4.396 4.340 -0.001 0.000 0.227 263 Q C 0.921 176.861 176.000 -0.099 0.000 1.156 263 Q CA -0.055 55.677 55.803 -0.118 0.000 0.924 263 Q CB 0.569 29.258 28.738 -0.082 0.000 1.354 263 Q HN 0.181 nan 8.270 nan 0.000 0.525 264 T N -2.181 112.308 114.554 -0.107 0.000 3.054 264 T HA 0.313 4.663 4.350 -0.001 0.000 0.255 264 T C 1.236 175.927 174.700 -0.015 0.000 1.035 264 T CA 0.205 62.259 62.100 -0.076 0.000 0.941 264 T CB 0.578 69.381 68.868 -0.108 0.000 1.026 264 T HN 0.677 nan 8.240 nan 0.000 0.533 265 G N 1.393 110.202 108.800 0.014 0.000 2.175 265 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.244 265 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.244 265 G C 0.957 175.984 174.900 0.212 0.000 0.982 265 G CA 0.471 45.660 45.100 0.148 0.000 0.641 265 G HN 1.250 nan 8.290 nan 0.000 0.527 266 V N -1.435 118.513 119.914 0.058 0.000 3.041 266 V HA 0.430 4.549 4.120 -0.001 0.000 0.260 266 V C 0.602 176.709 176.094 0.021 0.000 1.105 266 V CA 1.845 64.192 62.300 0.078 0.000 1.125 266 V CB -0.513 31.293 31.823 -0.028 0.000 0.730 266 V HN 0.976 nan 8.190 nan 0.000 0.479 267 D N -0.795 119.400 120.400 -0.341 0.000 2.865 267 D HA 0.225 4.864 4.640 -0.001 0.000 0.343 267 D C -0.888 174.733 176.300 -1.132 0.000 1.372 267 D CA 0.157 53.562 54.000 -0.992 0.000 0.862 267 D CB 0.083 40.625 40.800 -0.430 0.000 1.425 267 D HN 0.161 nan 8.370 nan 0.000 0.501 268 D N -0.091 119.623 120.400 -1.144 0.000 2.788 268 D HA 0.188 4.828 4.640 -0.001 0.000 0.289 268 D C -0.301 175.805 176.300 -0.323 0.000 1.340 268 D CA -0.455 53.186 54.000 -0.598 0.000 0.831 268 D CB -0.042 40.463 40.800 -0.490 0.000 1.103 268 D HN 0.259 nan 8.370 nan 0.000 0.476 269 V N 1.167 120.913 119.914 -0.280 0.000 2.655 269 V HA 0.054 4.173 4.120 -0.001 0.000 0.300 269 V C 0.842 176.873 176.094 -0.105 0.000 1.044 269 V CA 0.265 62.475 62.300 -0.151 0.000 1.095 269 V CB 1.160 32.907 31.823 -0.127 0.000 0.952 269 V HN 0.080 nan 8.190 nan 0.000 0.485 270 K N 4.811 125.173 120.400 -0.064 0.000 2.348 270 K HA 0.394 4.713 4.320 -0.001 0.000 0.194 270 K C 0.486 177.048 176.600 -0.063 0.000 1.052 270 K CA 0.932 57.183 56.287 -0.061 0.000 1.004 270 K CB 0.828 33.301 32.500 -0.045 0.000 0.873 270 K HN 0.853 nan 8.250 nan 0.000 0.523 271 G N -0.213 108.574 108.800 -0.022 0.000 2.550 271 G HA2 0.470 4.430 3.960 -0.001 0.000 0.293 271 G HA3 0.470 4.430 3.960 -0.001 0.000 0.293 271 G C -1.716 173.229 174.900 0.075 0.000 1.402 271 G CA -0.531 44.560 45.100 -0.014 0.000 0.784 271 G HN -0.165 nan 8.290 nan 0.000 0.482 272 V N 0.431 120.390 119.914 0.075 0.000 2.709 272 V HA 0.705 4.825 4.120 -0.001 0.000 0.308 272 V C -0.739 175.453 176.094 0.164 0.000 1.062 272 V CA -0.721 61.641 62.300 0.104 0.000 0.901 272 V CB 1.358 33.264 31.823 0.137 0.000 1.003 272 V HN 0.887 nan 8.190 nan 0.000 0.425 273 F N 3.118 123.191 119.950 0.205 0.000 2.470 273 F HA 0.880 5.406 4.527 -0.001 0.000 0.329 273 F C -1.183 174.870 175.800 0.421 0.000 1.072 273 F CA -1.652 56.523 58.000 0.291 0.000 0.989 273 F CB 1.391 40.474 39.000 0.138 0.000 1.193 273 F HN 0.393 nan 8.300 nan 0.000 0.481 274 F N 2.530 122.812 119.950 0.554 0.000 2.507 274 F HA 0.803 5.330 4.527 -0.001 0.000 0.328 274 F C -1.292 174.692 175.800 0.306 0.000 1.136 274 F CA -1.007 57.168 58.000 0.292 0.000 0.930 274 F CB 1.382 40.414 39.000 0.053 0.000 1.166 274 F HN 0.935 nan 8.300 nan 0.000 0.436 275 A N 5.510 128.063 122.820 -0.445 0.000 2.330 275 A HA 0.568 4.888 4.320 -0.001 0.000 0.313 275 A C -2.297 174.954 177.584 -0.554 0.000 1.124 275 A CA -0.454 51.386 52.037 -0.327 0.000 0.774 275 A CB 0.570 19.511 19.000 -0.099 0.000 1.198 275 A HN 0.825 nan 8.150 nan 0.000 0.465 276 W N 3.544 124.551 121.300 -0.489 0.000 2.278 276 W HA 0.681 5.341 4.660 -0.001 0.000 0.317 276 W C -0.581 175.846 176.519 -0.155 0.000 1.030 276 W CA -1.292 55.867 57.345 -0.310 0.000 1.334 276 W CB 0.864 30.248 29.460 -0.127 0.000 1.215 276 W HN 0.929 nan 8.180 nan 0.000 0.405 277 A N 5.234 128.097 122.820 0.072 0.000 2.365 277 A HA 0.657 4.977 4.320 -0.001 0.000 0.318 277 A C -1.306 176.332 177.584 0.090 0.000 1.091 277 A CA -0.763 51.222 52.037 -0.087 0.000 0.763 277 A CB 1.818 20.635 19.000 -0.304 0.000 1.248 277 A HN 0.617 nan 8.150 nan 0.000 0.442 278 Q N 1.433 121.264 119.800 0.052 0.000 2.322 278 Q HA 0.394 4.734 4.340 -0.001 0.000 0.265 278 Q C -0.533 175.516 176.000 0.082 0.000 0.985 278 Q CA -0.616 55.171 55.803 -0.028 0.000 0.849 278 Q CB 1.169 29.744 28.738 -0.272 0.000 1.274 278 Q HN 0.691 nan 8.270 nan 0.000 0.449 279 K N 3.101 123.503 120.400 0.004 0.000 2.416 279 K HA 0.118 4.438 4.320 -0.001 0.000 0.283 279 K C -0.862 175.613 176.600 -0.209 0.000 1.037 279 K CA -0.303 55.807 56.287 -0.294 0.000 0.995 279 K CB 0.610 32.917 32.500 -0.321 0.000 0.938 279 K HN 0.465 nan 8.250 nan 0.000 0.475 280 V N 4.393 124.177 119.914 -0.217 0.000 2.485 280 V HA 0.205 4.325 4.120 -0.001 0.000 0.287 280 V C 0.921 176.943 176.094 -0.120 0.000 1.022 280 V CA 0.550 62.766 62.300 -0.139 0.000 1.067 280 V CB 0.614 32.366 31.823 -0.118 0.000 0.967 280 V HN 0.980 nan 8.190 nan 0.000 0.479 281 G N 0.000 108.748 108.800 -0.087 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925