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 3kr0_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 0.000 177.304 177.300 0.006 0.000 1.155 14 P CA 0.000 63.104 63.100 0.006 0.000 0.800 14 P CB 0.000 31.703 31.700 0.005 0.000 0.726 15 D N 0.333 120.735 120.400 0.003 0.000 2.303 15 D HA 0.389 5.029 4.640 -0.000 0.000 0.236 15 D C 0.964 177.260 176.300 -0.007 0.000 1.068 15 D CA 0.220 54.220 54.000 -0.000 0.000 0.830 15 D CB 1.904 42.703 40.800 -0.001 0.000 1.109 15 D HN 0.395 nan 8.370 nan 0.000 0.496 16 S N 2.628 118.322 115.700 -0.009 0.000 2.406 16 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 16 S C 2.058 176.628 174.600 -0.050 0.000 1.030 16 S CA 0.644 58.826 58.200 -0.029 0.000 0.958 16 S CB -0.117 63.074 63.200 -0.015 0.000 0.811 16 S HN 0.430 nan 8.310 nan 0.000 0.489 17 A N 3.554 126.357 122.820 -0.028 0.000 1.915 17 A HA -0.056 4.263 4.320 -0.000 0.000 0.220 17 A C 0.214 177.783 177.584 -0.026 0.000 1.198 17 A CA 2.068 54.091 52.037 -0.024 0.000 0.647 17 A CB -2.039 16.957 19.000 -0.006 0.000 0.825 17 A HN 0.560 nan 8.150 nan 0.000 0.456 18 P HA -0.062 nan 4.420 nan 0.000 0.214 18 P C 1.832 179.119 177.300 -0.022 0.000 1.162 18 P CA 1.647 64.739 63.100 -0.013 0.000 0.879 18 P CB -0.489 31.206 31.700 -0.008 0.000 0.786 19 G N 0.172 108.950 108.800 -0.036 0.000 2.459 19 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.217 19 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.217 19 G C 1.534 176.389 174.900 -0.075 0.000 1.183 19 G CA 0.798 45.871 45.100 -0.045 0.000 0.776 19 G HN 0.308 nan 8.290 nan 0.000 0.552 20 Q N 0.208 119.920 119.800 -0.146 0.000 2.248 20 Q HA -0.075 4.265 4.340 -0.000 0.000 0.208 20 Q C 2.820 178.792 176.000 -0.046 0.000 0.984 20 Q CA 1.210 56.898 55.803 -0.191 0.000 0.875 20 Q CB -0.240 28.355 28.738 -0.240 0.000 0.910 20 Q HN 0.531 nan 8.270 nan 0.000 0.433 21 A N 0.517 123.328 122.820 -0.016 0.000 1.975 21 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 21 A C 2.220 179.824 177.584 0.032 0.000 1.170 21 A CA 0.952 53.004 52.037 0.024 0.000 0.656 21 A CB -0.358 18.654 19.000 0.022 0.000 0.821 21 A HN 0.354 nan 8.150 nan 0.000 0.449 22 A N -0.194 122.635 122.820 0.015 0.000 1.873 22 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 22 A C 2.182 179.783 177.584 0.029 0.000 1.186 22 A CA 1.675 53.723 52.037 0.017 0.000 0.616 22 A CB -0.971 18.033 19.000 0.007 0.000 0.823 22 A HN 0.302 nan 8.150 nan 0.000 0.442 23 V N 0.044 119.982 119.914 0.040 0.000 2.215 23 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 23 V C 3.079 179.251 176.094 0.129 0.000 1.047 23 V CA 2.311 64.665 62.300 0.091 0.000 0.999 23 V CB -1.475 30.422 31.823 0.122 0.000 0.635 23 V HN 0.641 nan 8.190 nan 0.000 0.450 24 A N -0.613 122.254 122.820 0.078 0.000 1.971 24 A HA -0.349 3.970 4.320 -0.000 0.000 0.222 24 A C 2.546 180.257 177.584 0.212 0.000 1.182 24 A CA 2.890 55.014 52.037 0.146 0.000 0.649 24 A CB -0.956 18.163 19.000 0.198 0.000 0.818 24 A HN 0.576 nan 8.150 nan 0.000 0.458 25 S N -0.791 114.987 115.700 0.130 0.000 2.345 25 S HA 0.028 4.498 4.470 -0.000 0.000 0.220 25 S C 2.221 176.871 174.600 0.085 0.000 1.031 25 S CA 1.559 59.820 58.200 0.101 0.000 0.996 25 S CB -0.566 62.669 63.200 0.059 0.000 0.882 25 S HN 0.966 nan 8.310 nan 0.000 0.445 26 A N -0.033 122.806 122.820 0.032 0.000 1.908 26 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 26 A C 1.933 179.487 177.584 -0.051 0.000 1.181 26 A CA 1.612 53.614 52.037 -0.057 0.000 0.627 26 A CB -1.206 17.695 19.000 -0.165 0.000 0.818 26 A HN 0.736 nan 8.150 nan 0.000 0.445 27 Y N -0.046 120.305 120.300 0.084 0.000 2.574 27 Y HA -0.130 4.419 4.550 -0.000 0.000 0.294 27 Y C 2.380 178.400 175.900 0.201 0.000 1.142 27 Y CA 0.990 59.168 58.100 0.131 0.000 1.314 27 Y CB 0.167 38.657 38.460 0.050 0.000 0.991 27 Y HN 0.317 nan 8.280 nan 0.000 0.555 28 Q N -0.153 119.814 119.800 0.278 0.000 2.437 28 Q HA -0.090 4.249 4.340 -0.000 0.000 0.210 28 Q C 1.525 177.631 176.000 0.178 0.000 0.972 28 Q CA 1.028 56.961 55.803 0.216 0.000 0.903 28 Q CB -0.077 28.753 28.738 0.154 0.000 0.967 28 Q HN 0.448 nan 8.270 nan 0.000 0.486 29 R N -0.985 119.612 120.500 0.162 0.000 2.362 29 R HA 0.141 4.481 4.340 -0.000 0.000 0.227 29 R C -0.144 176.248 176.300 0.153 0.000 0.905 29 R CA -0.382 55.788 56.100 0.117 0.000 1.067 29 R CB 0.269 30.600 30.300 0.050 0.000 1.078 29 R HN -0.006 nan 8.270 nan 0.000 0.516 30 F N 2.397 122.402 119.950 0.090 0.000 2.557 30 F HA 0.009 4.536 4.527 -0.000 0.000 0.384 30 F C -0.102 175.776 175.800 0.130 0.000 1.057 30 F CA 0.216 58.294 58.000 0.129 0.000 1.169 30 F CB 0.389 39.561 39.000 0.287 0.000 1.070 30 F HN -0.045 nan 8.300 nan 0.000 0.554 31 E N 8.640 128.649 120.200 -0.318 0.000 2.055 31 E HA 0.166 4.516 4.350 -0.000 0.000 0.274 31 E C -1.894 174.487 176.600 -0.366 0.000 0.949 31 E CA -1.726 54.545 56.400 -0.216 0.000 0.775 31 E CB 1.197 30.836 29.700 -0.102 0.000 1.097 31 E HN 0.457 nan 8.360 nan 0.000 0.404 32 P HA -0.206 nan 4.420 nan 0.000 0.215 32 P C 1.232 178.546 177.300 0.023 0.000 1.157 32 P CA 0.966 64.061 63.100 -0.008 0.000 0.874 32 P CB 0.322 32.127 31.700 0.175 0.000 0.790 33 R N -0.328 120.183 120.500 0.018 0.000 2.083 33 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 33 R C 2.252 178.550 176.300 -0.004 0.000 1.137 33 R CA 1.926 58.042 56.100 0.027 0.000 0.951 33 R CB -1.799 28.529 30.300 0.047 0.000 0.851 33 R HN 0.168 nan 8.270 nan 0.000 0.434 34 A N 0.022 122.825 122.820 -0.029 0.000 1.933 34 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 34 A C 2.105 179.675 177.584 -0.025 0.000 1.175 34 A CA 1.324 53.343 52.037 -0.031 0.000 0.628 34 A CB -0.714 18.261 19.000 -0.042 0.000 0.814 34 A HN 0.419 nan 8.150 nan 0.000 0.444 35 Y N 0.388 120.578 120.300 -0.183 0.000 2.163 35 Y HA -0.144 4.406 4.550 -0.001 0.000 0.288 35 Y C 1.984 177.850 175.900 -0.056 0.000 1.136 35 Y CA 1.678 59.711 58.100 -0.112 0.000 1.147 35 Y CB -0.418 37.950 38.460 -0.154 0.000 0.987 35 Y HN 0.217 nan 8.280 nan 0.000 0.509 36 L N 0.087 121.230 121.223 -0.133 0.000 1.990 36 L HA -0.304 4.035 4.340 -0.000 0.000 0.213 36 L C 2.776 179.499 176.870 -0.245 0.000 1.072 36 L CA 2.162 56.812 54.840 -0.316 0.000 0.755 36 L CB -0.642 41.114 42.059 -0.504 0.000 0.889 36 L HN 0.198 nan 8.230 nan 0.000 0.432 37 R N 0.228 120.665 120.500 -0.104 0.000 2.083 37 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 37 R C 2.036 178.262 176.300 -0.123 0.000 1.137 37 R CA 2.088 58.164 56.100 -0.040 0.000 0.951 37 R CB -0.232 30.064 30.300 -0.006 0.000 0.851 37 R HN 0.346 nan 8.270 nan 0.000 0.434 38 N N 0.217 118.808 118.700 -0.181 0.000 2.244 38 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 38 N C 0.731 176.032 175.510 -0.349 0.000 1.016 38 N CA 1.292 54.220 53.050 -0.204 0.000 0.866 38 N CB -0.085 38.318 38.487 -0.140 0.000 0.980 38 N HN 0.417 nan 8.380 nan 0.000 0.430 39 N N -1.470 116.880 118.700 -0.582 0.000 2.317 39 N HA 0.096 4.836 4.740 -0.000 0.000 0.199 39 N C 0.312 175.167 175.510 -1.092 0.000 1.145 39 N CA 0.221 52.701 53.050 -0.950 0.000 0.882 39 N CB 0.515 38.125 38.487 -1.462 0.000 1.113 39 N HN 0.295 nan 8.380 nan 0.000 0.486 40 Y N 0.558 120.700 120.300 -0.264 0.000 2.471 40 Y HA 0.484 5.034 4.550 -0.000 0.000 0.249 40 Y C 0.943 176.890 175.900 0.077 0.000 1.116 40 Y CA -0.543 57.493 58.100 -0.106 0.000 1.240 40 Y CB 0.702 38.976 38.460 -0.311 0.000 1.251 40 Y HN -0.096 nan 8.280 nan 0.000 0.527 41 A N 1.144 124.022 122.820 0.096 0.000 2.257 41 A HA 0.563 4.883 4.320 -0.000 0.000 0.289 41 A C -2.519 175.065 177.584 0.000 0.000 1.095 41 A CA -1.620 50.465 52.037 0.081 0.000 0.836 41 A CB 0.007 19.041 19.000 0.056 0.000 1.111 41 A HN -0.101 nan 8.150 nan 0.000 0.497 42 P HA 0.217 nan 4.420 nan 0.000 0.272 42 P C -1.885 175.388 177.300 -0.044 0.000 1.240 42 P CA -0.833 62.246 63.100 -0.035 0.000 0.791 42 P CB 0.045 31.728 31.700 -0.029 0.000 0.978 43 P HA 0.092 nan 4.420 nan 0.000 0.224 43 P C 1.223 178.478 177.300 -0.075 0.000 1.157 43 P CA 1.124 64.200 63.100 -0.040 0.000 0.799 43 P CB 0.150 31.835 31.700 -0.026 0.000 0.809 44 R N -0.316 120.113 120.500 -0.118 0.000 2.115 44 R HA 0.008 4.347 4.340 -0.000 0.000 0.230 44 R C 2.322 178.558 176.300 -0.107 0.000 1.111 44 R CA 1.482 57.490 56.100 -0.152 0.000 0.976 44 R CB -1.094 29.063 30.300 -0.238 0.000 0.870 44 R HN 0.221 nan 8.270 nan 0.000 0.445 45 G N 0.617 109.382 108.800 -0.059 0.000 2.848 45 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.208 45 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.208 45 G C -0.163 174.686 174.900 -0.085 0.000 1.152 45 G CA -0.209 44.912 45.100 0.034 0.000 0.789 45 G HN 0.185 nan 8.290 nan 0.000 0.531 46 D N 0.460 120.806 120.400 -0.091 0.000 2.346 46 D HA 0.166 4.806 4.640 -0.000 0.000 0.260 46 D C 1.447 177.649 176.300 -0.162 0.000 1.252 46 D CA -0.178 53.758 54.000 -0.106 0.000 0.895 46 D CB 0.465 41.236 40.800 -0.049 0.000 1.097 46 D HN 0.042 nan 8.370 nan 0.000 0.489 47 L N 3.090 124.166 121.223 -0.246 0.000 2.591 47 L HA 0.046 4.385 4.340 -0.000 0.000 0.228 47 L C 1.917 178.664 176.870 -0.204 0.000 1.133 47 L CA -0.239 54.376 54.840 -0.374 0.000 0.880 47 L CB -0.040 41.660 42.059 -0.598 0.000 1.033 47 L HN 0.552 nan 8.230 nan 0.000 0.450 48 C N -0.415 118.838 119.300 -0.078 0.000 2.466 48 C HA -0.056 4.404 4.460 -0.000 0.000 0.278 48 C C 1.577 176.583 174.990 0.026 0.000 1.288 48 C CA 0.012 59.034 59.018 0.006 0.000 1.722 48 C CB -0.804 26.938 27.740 0.003 0.000 2.017 48 C HN 0.479 nan 8.230 nan 0.000 0.488 49 N N 1.280 119.987 118.700 0.011 0.000 2.452 49 N HA 0.063 4.802 4.740 -0.000 0.000 0.266 49 N C -1.853 173.684 175.510 0.046 0.000 1.175 49 N CA -0.997 52.076 53.050 0.039 0.000 0.945 49 N CB 1.273 39.796 38.487 0.061 0.000 1.063 49 N HN 0.217 nan 8.380 nan 0.000 0.472 50 P HA 0.042 nan 4.420 nan 0.000 0.229 50 P C 0.346 177.718 177.300 0.120 0.000 1.160 50 P CA 0.709 63.868 63.100 0.097 0.000 0.777 50 P CB 0.392 32.154 31.700 0.102 0.000 0.814 51 N N -0.297 118.480 118.700 0.128 0.000 2.461 51 N HA 0.024 4.763 4.740 -0.000 0.000 0.188 51 N C 1.243 176.890 175.510 0.228 0.000 1.134 51 N CA 0.408 53.569 53.050 0.185 0.000 0.878 51 N CB -0.232 38.349 38.487 0.157 0.000 0.972 51 N HN 0.136 nan 8.380 nan 0.000 0.456 52 G N 0.078 108.954 108.800 0.127 0.000 2.634 52 G HA2 0.195 4.155 3.960 -0.000 0.000 0.255 52 G HA3 0.195 4.155 3.960 -0.000 0.000 0.255 52 G C 1.146 175.984 174.900 -0.103 0.000 1.205 52 G CA -0.466 44.672 45.100 0.063 0.000 0.884 52 G HN 0.042 nan 8.290 nan 0.000 0.549 53 V N 1.385 121.164 119.914 -0.225 0.000 2.346 53 V HA 0.034 4.153 4.120 -0.000 0.000 0.244 53 V C 2.722 178.696 176.094 -0.201 0.000 1.037 53 V CA 2.861 64.841 62.300 -0.532 0.000 1.029 53 V CB -0.949 30.682 31.823 -0.320 0.000 0.663 53 V HN 0.865 nan 8.190 nan 0.000 0.454 54 G N 0.427 109.156 108.800 -0.118 0.000 2.599 54 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 54 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 54 G C -0.170 174.681 174.900 -0.081 0.000 1.193 54 G CA 1.395 46.460 45.100 -0.059 0.000 0.778 54 G HN 0.539 nan 8.290 nan 0.000 0.589 55 P HA -0.111 nan 4.420 nan 0.000 0.217 55 P C 1.337 178.643 177.300 0.010 0.000 1.150 55 P CA 1.132 64.165 63.100 -0.112 0.000 0.832 55 P CB -0.130 31.520 31.700 -0.083 0.000 0.787 56 W N 1.457 122.643 121.300 -0.190 0.000 2.335 56 W HA -0.164 4.496 4.660 -0.000 0.000 0.311 56 W C 2.059 178.477 176.519 -0.167 0.000 1.213 56 W CA 1.775 59.003 57.345 -0.195 0.000 1.274 56 W CB -0.494 28.732 29.460 -0.391 0.000 1.148 56 W HN -0.195 nan 8.180 nan 0.000 0.498 57 K N -0.081 120.362 120.400 0.073 0.000 2.032 57 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 57 K C 2.028 178.549 176.600 -0.132 0.000 1.048 57 K CA 1.986 58.255 56.287 -0.031 0.000 0.927 57 K CB -0.816 31.820 32.500 0.226 0.000 0.712 57 K HN 0.283 nan 8.250 nan 0.000 0.441 58 L N 0.441 121.657 121.223 -0.011 0.000 2.046 58 L HA -0.171 4.168 4.340 -0.000 0.000 0.208 58 L C 2.742 179.569 176.870 -0.072 0.000 1.077 58 L CA 1.142 56.007 54.840 0.042 0.000 0.747 58 L CB -0.394 41.744 42.059 0.133 0.000 0.896 58 L HN 0.212 nan 8.230 nan 0.000 0.432 59 R N -0.448 119.964 120.500 -0.147 0.000 2.096 59 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 59 R C 2.429 178.487 176.300 -0.404 0.000 1.127 59 R CA 1.861 57.836 56.100 -0.209 0.000 0.968 59 R CB -0.400 29.797 30.300 -0.172 0.000 0.861 59 R HN 0.363 nan 8.270 nan 0.000 0.440 60 C N 0.491 119.368 119.300 -0.704 0.000 2.432 60 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 60 C C 2.556 177.001 174.990 -0.909 0.000 1.249 60 C CA 0.578 58.929 59.018 -1.112 0.000 1.725 60 C CB -0.901 25.697 27.740 -1.903 0.000 2.028 60 C HN 0.507 nan 8.230 nan 0.000 0.477 61 L N 1.124 122.012 121.223 -0.558 0.000 2.017 61 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 61 L C 2.885 179.715 176.870 -0.067 0.000 1.073 61 L CA 1.741 56.448 54.840 -0.222 0.000 0.745 61 L CB -0.858 41.230 42.059 0.048 0.000 0.894 61 L HN 0.329 nan 8.230 nan 0.000 0.432 62 A N -0.291 122.504 122.820 -0.041 0.000 1.858 62 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 62 A C 2.244 179.807 177.584 -0.035 0.000 1.190 62 A CA 1.654 53.714 52.037 0.038 0.000 0.617 62 A CB -0.601 18.408 19.000 0.016 0.000 0.827 62 A HN 0.500 nan 8.150 nan 0.000 0.443 63 Q N -0.965 118.752 119.800 -0.139 0.000 2.181 63 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 63 Q C 2.104 177.980 176.000 -0.206 0.000 0.980 63 Q CA 1.816 57.532 55.803 -0.145 0.000 0.862 63 Q CB -0.447 28.191 28.738 -0.166 0.000 0.905 63 Q HN 0.662 nan 8.270 nan 0.000 0.429 64 T N 0.411 114.759 114.554 -0.344 0.000 2.732 64 T HA -0.065 4.285 4.350 -0.000 0.000 0.261 64 T C 1.374 175.678 174.700 -0.661 0.000 1.040 64 T CA 0.948 62.688 62.100 -0.600 0.000 1.145 64 T CB -0.284 68.143 68.868 -0.735 0.000 0.866 64 T HN 0.210 nan 8.240 nan 0.000 0.427 65 F N 1.531 121.232 119.950 -0.414 0.000 2.269 65 F HA 0.030 4.557 4.527 -0.001 0.000 0.301 65 F C 2.564 178.157 175.800 -0.346 0.000 1.082 65 F CA 0.512 58.206 58.000 -0.510 0.000 1.360 65 F CB -0.343 38.323 39.000 -0.557 0.000 1.041 65 F HN 0.127 nan 8.300 nan 0.000 0.512 66 A N 0.021 122.825 122.820 -0.027 0.000 2.070 66 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 66 A C 2.198 179.773 177.584 -0.016 0.000 1.159 66 A CA 1.850 53.896 52.037 0.015 0.000 0.656 66 A CB -1.323 17.681 19.000 0.006 0.000 0.800 66 A HN 0.425 nan 8.150 nan 0.000 0.453 67 T N -3.954 110.549 114.554 -0.086 0.000 3.007 67 T HA 0.263 4.613 4.350 -0.000 0.000 0.270 67 T C 1.675 176.368 174.700 -0.011 0.000 1.107 67 T CA 1.236 63.315 62.100 -0.036 0.000 1.118 67 T CB -0.486 68.362 68.868 -0.033 0.000 0.889 67 T HN 1.645 nan 8.240 nan 0.000 0.506 68 G N 1.473 110.253 108.800 -0.034 0.000 2.189 68 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.267 68 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.267 68 G C 0.729 175.616 174.900 -0.023 0.000 0.975 68 G CA 0.538 45.640 45.100 0.004 0.000 0.644 68 G HN 0.615 nan 8.290 nan 0.000 0.537 69 E N -0.604 119.567 120.200 -0.049 0.000 2.427 69 E HA 0.139 4.489 4.350 -0.000 0.000 0.196 69 E C 0.584 177.078 176.600 -0.177 0.000 1.028 69 E CA 0.746 57.146 56.400 0.001 0.000 0.864 69 E CB 0.361 30.175 29.700 0.190 0.000 0.813 69 E HN 0.390 nan 8.360 nan 0.000 0.514 70 V N 1.414 121.144 119.914 -0.307 0.000 2.259 70 V HA 0.227 4.347 4.120 -0.000 0.000 0.267 70 V C -0.193 175.877 176.094 -0.041 0.000 1.051 70 V CA -0.316 61.800 62.300 -0.307 0.000 0.830 70 V CB 0.873 32.412 31.823 -0.473 0.000 1.080 70 V HN -0.036 nan 8.190 nan 0.000 0.467 71 S N 2.425 118.121 115.700 -0.006 0.000 2.720 71 S HA 1.006 5.476 4.470 -0.000 0.000 0.287 71 S C -0.121 174.458 174.600 -0.036 0.000 1.168 71 S CA 0.256 58.306 58.200 -0.251 0.000 0.832 71 S CB 2.195 65.297 63.200 -0.164 0.000 1.166 71 S HN 1.209 nan 8.310 nan 0.000 0.493 72 G N 0.919 109.597 108.800 -0.204 0.000 2.350 72 G HA2 0.182 4.141 3.960 -0.000 0.000 0.276 72 G HA3 0.182 4.141 3.960 -0.000 0.000 0.276 72 G C -0.215 174.776 174.900 0.152 0.000 1.313 72 G CA -0.137 45.034 45.100 0.119 0.000 0.903 72 G HN 0.648 nan 8.290 nan 0.000 0.490 73 R N -0.653 119.985 120.500 0.229 0.000 2.064 73 R HA 0.242 4.582 4.340 -0.000 0.000 0.221 73 R C 1.415 177.898 176.300 0.305 0.000 1.136 73 R CA 1.861 58.081 56.100 0.199 0.000 0.980 73 R CB -0.244 30.126 30.300 0.118 0.000 0.876 73 R HN 0.786 nan 8.270 nan 0.000 0.437 74 T N -1.262 113.454 114.554 0.271 0.000 2.912 74 T HA 0.573 4.922 4.350 -0.000 0.000 0.288 74 T C -0.615 174.039 174.700 -0.076 0.000 1.030 74 T CA -0.878 61.294 62.100 0.120 0.000 1.020 74 T CB 2.055 70.955 68.868 0.053 0.000 1.056 74 T HN 0.110 nan 8.240 nan 0.000 0.480 75 L N 1.591 122.688 121.223 -0.210 0.000 2.472 75 L HA 0.796 5.135 4.340 -0.000 0.000 0.260 75 L C -1.963 174.777 176.870 -0.217 0.000 0.963 75 L CA -0.944 53.642 54.840 -0.422 0.000 0.829 75 L CB 1.795 43.361 42.059 -0.822 0.000 1.348 75 L HN 0.845 nan 8.230 nan 0.000 0.408 76 I N 2.768 123.230 120.570 -0.181 0.000 2.465 76 I HA 0.393 4.562 4.170 -0.000 0.000 0.291 76 I C -1.217 174.825 176.117 -0.124 0.000 1.014 76 I CA -0.505 60.723 61.300 -0.121 0.000 1.093 76 I CB 1.951 39.902 38.000 -0.081 0.000 1.267 76 I HN 0.594 nan 8.210 nan 0.000 0.431 77 D N 6.728 127.058 120.400 -0.117 0.000 2.280 77 D HA 0.358 4.998 4.640 -0.000 0.000 0.236 77 D C -0.711 175.525 176.300 -0.107 0.000 1.082 77 D CA -0.320 53.605 54.000 -0.124 0.000 0.834 77 D CB 0.999 41.711 40.800 -0.148 0.000 1.100 77 D HN 0.129 nan 8.370 nan 0.000 0.486 78 I N 3.627 124.136 120.570 -0.103 0.000 2.312 78 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 78 I C 1.242 177.298 176.117 -0.102 0.000 1.031 78 I CA -0.375 60.867 61.300 -0.096 0.000 1.293 78 I CB 0.323 38.267 38.000 -0.094 0.000 1.403 78 I HN 0.769 nan 8.210 nan 0.000 0.484 79 G N 4.774 113.512 108.800 -0.103 0.000 2.392 79 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.290 79 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.290 79 G C 0.853 175.693 174.900 -0.101 0.000 1.032 79 G CA 0.428 45.459 45.100 -0.115 0.000 1.269 79 G HN 0.633 nan 8.290 nan 0.000 0.511 80 S N -0.043 115.594 115.700 -0.105 0.000 2.383 80 S HA 0.285 4.755 4.470 -0.000 0.000 0.227 80 S C 2.378 176.932 174.600 -0.076 0.000 1.026 80 S CA 1.446 59.574 58.200 -0.121 0.000 0.981 80 S CB -0.415 62.703 63.200 -0.136 0.000 0.818 80 S HN 2.473 nan 8.310 nan 0.000 0.472 81 G N 1.992 110.754 108.800 -0.063 0.000 2.569 81 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.259 81 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.259 81 G C -2.521 172.417 174.900 0.063 0.000 1.263 81 G CA 0.030 45.127 45.100 -0.006 0.000 0.928 81 G HN 0.335 nan 8.290 nan 0.000 0.572 82 P HA 0.245 nan 4.420 nan 0.000 0.254 82 P C 0.288 177.659 177.300 0.119 0.000 1.620 82 P CA 1.187 64.389 63.100 0.170 0.000 1.050 82 P CB 0.050 31.903 31.700 0.254 0.000 1.539 83 T N -2.966 111.542 114.554 -0.077 0.000 2.908 83 T HA 0.486 4.835 4.350 -0.000 0.000 0.290 83 T C 0.669 174.847 174.700 -0.870 0.000 1.034 83 T CA -0.559 61.261 62.100 -0.467 0.000 1.010 83 T CB 2.028 70.667 68.868 -0.382 0.000 1.068 83 T HN -0.155 nan 8.240 nan 0.000 0.481 84 V N -0.319 118.665 119.914 -1.550 0.000 3.497 84 V HA 0.208 4.328 4.120 -0.000 0.000 0.272 84 V C 1.889 177.334 176.094 -1.082 0.000 1.474 84 V CA 0.479 62.034 62.300 -1.241 0.000 1.025 84 V CB -1.659 29.290 31.823 -1.457 0.000 0.820 84 V HN 0.951 nan 8.190 nan 0.000 0.437 85 Y N 3.224 122.774 120.300 -1.250 0.000 2.271 85 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 85 Y C 2.258 177.965 175.900 -0.322 0.000 1.189 85 Y CA 2.095 59.804 58.100 -0.652 0.000 1.229 85 Y CB -0.853 37.228 38.460 -0.632 0.000 0.973 85 Y HN 0.482 nan 8.280 nan 0.000 0.537 86 Q N 1.095 120.170 119.800 -1.208 0.000 2.482 86 Q HA 0.010 4.349 4.340 -0.000 0.000 0.209 86 Q C 1.052 176.862 176.000 -0.316 0.000 0.961 86 Q CA 1.097 56.472 55.803 -0.715 0.000 0.945 86 Q CB -0.291 27.971 28.738 -0.794 0.000 1.012 86 Q HN 0.749 nan 8.270 nan 0.000 0.515 87 L N -0.160 120.869 121.223 -0.323 0.000 2.858 87 L HA 0.203 4.543 4.340 -0.000 0.000 0.251 87 L C 1.821 178.611 176.870 -0.132 0.000 1.149 87 L CA -0.145 54.576 54.840 -0.198 0.000 0.955 87 L CB 0.153 42.077 42.059 -0.225 0.000 1.289 87 L HN 0.040 nan 8.230 nan 0.000 0.542 88 L N -0.382 120.783 121.223 -0.097 0.000 2.017 88 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 88 L C 2.361 179.220 176.870 -0.018 0.000 1.073 88 L CA 1.456 56.288 54.840 -0.014 0.000 0.745 88 L CB -0.393 41.703 42.059 0.063 0.000 0.894 88 L HN 0.216 nan 8.230 nan 0.000 0.432 89 S N -0.424 115.265 115.700 -0.019 0.000 2.522 89 S HA 0.068 4.537 4.470 -0.000 0.000 0.227 89 S C 1.944 176.294 174.600 -0.417 0.000 0.986 89 S CA 0.695 58.861 58.200 -0.058 0.000 0.929 89 S CB 0.089 63.359 63.200 0.117 0.000 0.769 89 S HN 0.447 nan 8.310 nan 0.000 0.529 90 A N 1.045 123.559 122.820 -0.510 0.000 1.984 90 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 90 A C 2.319 179.740 177.584 -0.271 0.000 1.173 90 A CA 0.950 52.447 52.037 -0.899 0.000 0.673 90 A CB -1.071 17.704 19.000 -0.374 0.000 0.830 90 A HN 0.759 nan 8.150 nan 0.000 0.453 91 C N -0.020 119.204 119.300 -0.127 0.000 2.456 91 C HA 0.037 4.497 4.460 -0.000 0.000 0.279 91 C C 2.562 177.515 174.990 -0.061 0.000 1.427 91 C CA 0.716 59.719 59.018 -0.025 0.000 1.778 91 C CB -1.641 26.094 27.740 -0.009 0.000 1.842 91 C HN 0.552 nan 8.230 nan 0.000 0.531 92 S N -0.093 115.520 115.700 -0.144 0.000 2.515 92 S HA -0.084 4.385 4.470 -0.000 0.000 0.231 92 S C 1.272 175.576 174.600 -0.492 0.000 0.987 92 S CA 0.988 59.006 58.200 -0.303 0.000 0.936 92 S CB -0.834 62.134 63.200 -0.386 0.000 0.766 92 S HN 0.887 nan 8.310 nan 0.000 0.528 93 H N -0.804 118.087 119.070 -0.299 0.000 2.893 93 H HA 0.379 4.934 4.556 -0.000 0.000 0.270 93 H C -0.908 173.935 175.328 -0.809 0.000 1.095 93 H CA -0.171 55.571 56.048 -0.510 0.000 1.186 93 H CB 0.408 29.799 29.762 -0.619 0.000 1.562 93 H HN 0.389 nan 8.280 nan 0.000 0.536 94 F N 1.395 121.349 119.950 0.006 0.000 2.536 94 F HA 0.216 4.743 4.527 0.000 0.000 0.322 94 F C 1.089 176.882 175.800 -0.012 0.000 1.144 94 F CA -0.859 57.145 58.000 0.007 0.000 0.924 94 F CB 1.976 40.982 39.000 0.010 0.000 1.181 94 F HN -0.201 nan 8.300 nan 0.000 0.438 95 E N 0.569 120.844 120.200 0.126 0.000 2.085 95 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 95 E C 0.140 176.791 176.600 0.085 0.000 0.994 95 E CA 1.233 57.677 56.400 0.074 0.000 0.801 95 E CB 0.124 29.855 29.700 0.051 0.000 0.743 95 E HN 0.476 nan 8.360 nan 0.000 0.453 96 D N -0.031 120.438 120.400 0.115 0.000 2.492 96 D HA 0.346 4.986 4.640 -0.000 0.000 0.248 96 D C -0.920 175.413 176.300 0.056 0.000 1.101 96 D CA -0.429 53.613 54.000 0.071 0.000 0.840 96 D CB 0.885 41.719 40.800 0.056 0.000 1.209 96 D HN -0.117 nan 8.370 nan 0.000 0.524 97 I N 2.486 123.072 120.570 0.026 0.000 2.436 97 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 97 I C -0.040 176.063 176.117 -0.025 0.000 1.010 97 I CA -0.554 60.737 61.300 -0.016 0.000 1.098 97 I CB 2.337 40.329 38.000 -0.014 0.000 1.266 97 I HN 0.152 nan 8.210 nan 0.000 0.434 98 T N 7.029 121.554 114.554 -0.048 0.000 2.794 98 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 98 T C -0.082 174.581 174.700 -0.061 0.000 0.987 98 T CA -0.503 61.572 62.100 -0.043 0.000 0.993 98 T CB 1.246 70.090 68.868 -0.041 0.000 0.939 98 T HN 0.370 nan 8.240 nan 0.000 0.449 99 M N 2.519 122.088 119.600 -0.051 0.000 2.654 99 M HA 0.618 5.097 4.480 -0.000 0.000 0.310 99 M C 0.042 176.308 176.300 -0.057 0.000 1.211 99 M CA -0.798 54.462 55.300 -0.068 0.000 0.947 99 M CB 2.164 34.724 32.600 -0.067 0.000 1.647 99 M HN 0.769 nan 8.290 nan 0.000 0.481 100 T N -1.609 112.905 114.554 -0.067 0.000 2.982 100 T HA 0.673 5.023 4.350 -0.000 0.000 0.321 100 T C -1.643 173.020 174.700 -0.062 0.000 1.229 100 T CA -0.857 61.209 62.100 -0.057 0.000 1.044 100 T CB 2.394 71.227 68.868 -0.058 0.000 1.184 100 T HN 0.731 nan 8.240 nan 0.000 0.477 101 D N 0.212 120.582 120.400 -0.051 0.000 2.623 101 D HA 0.471 5.111 4.640 -0.000 0.000 0.241 101 D C 0.057 176.343 176.300 -0.024 0.000 1.241 101 D CA -0.745 53.224 54.000 -0.051 0.000 0.788 101 D CB 1.595 42.358 40.800 -0.061 0.000 1.413 101 D HN 0.387 nan 8.370 nan 0.000 0.429 102 F N 1.764 121.603 119.950 -0.185 0.000 2.113 102 F HA 0.279 4.805 4.527 -0.001 0.000 0.297 102 F C 0.243 175.972 175.800 -0.118 0.000 1.103 102 F CA 0.993 58.892 58.000 -0.167 0.000 1.248 102 F CB 0.098 38.947 39.000 -0.253 0.000 0.999 102 F HN 0.275 nan 8.300 nan 0.000 0.475 103 L N 1.191 122.376 121.223 -0.064 0.000 2.349 103 L HA 0.115 4.455 4.340 -0.000 0.000 0.275 103 L C 1.536 178.372 176.870 -0.057 0.000 1.115 103 L CA -0.000 54.796 54.840 -0.073 0.000 0.820 103 L CB 1.282 43.376 42.059 0.059 0.000 1.135 103 L HN 0.192 nan 8.230 nan 0.000 0.445 104 E N 2.280 122.444 120.200 -0.060 0.000 2.072 104 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 104 E C 1.750 178.369 176.600 0.032 0.000 0.985 104 E CA 1.465 57.849 56.400 -0.026 0.000 0.801 104 E CB 0.200 29.881 29.700 -0.031 0.000 0.750 104 E HN 0.628 nan 8.360 nan 0.000 0.452 105 V N -0.683 119.272 119.914 0.069 0.000 2.568 105 V HA -0.248 3.871 4.120 -0.000 0.000 0.253 105 V C 1.669 177.844 176.094 0.134 0.000 1.072 105 V CA 2.230 64.594 62.300 0.107 0.000 1.084 105 V CB -0.965 30.942 31.823 0.140 0.000 0.676 105 V HN 0.231 nan 8.190 nan 0.000 0.469 106 N N 0.316 119.100 118.700 0.140 0.000 2.135 106 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 106 N C 2.107 177.672 175.510 0.092 0.000 1.027 106 N CA 1.186 54.321 53.050 0.142 0.000 0.849 106 N CB -0.189 38.365 38.487 0.112 0.000 1.002 106 N HN 0.446 nan 8.380 nan 0.000 0.425 107 R N 1.052 121.584 120.500 0.053 0.000 2.105 107 R HA -0.153 4.186 4.340 -0.000 0.000 0.239 107 R C 2.082 178.421 176.300 0.066 0.000 1.135 107 R CA 1.291 57.415 56.100 0.040 0.000 0.967 107 R CB -0.218 30.088 30.300 0.010 0.000 0.861 107 R HN 0.444 nan 8.270 nan 0.000 0.442 108 Q N -0.041 119.804 119.800 0.075 0.000 2.119 108 Q HA -0.191 4.149 4.340 -0.000 0.000 0.201 108 Q C 1.947 178.020 176.000 0.120 0.000 0.972 108 Q CA 1.170 57.025 55.803 0.087 0.000 0.847 108 Q CB -0.009 28.777 28.738 0.079 0.000 0.903 108 Q HN 0.182 nan 8.270 nan 0.000 0.433 109 E N 1.096 121.379 120.200 0.137 0.000 2.077 109 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 109 E C 1.794 178.523 176.600 0.214 0.000 0.989 109 E CA 1.036 57.542 56.400 0.176 0.000 0.800 109 E CB -0.214 29.595 29.700 0.181 0.000 0.746 109 E HN 0.283 nan 8.360 nan 0.000 0.452 110 L N -0.702 120.625 121.223 0.172 0.000 2.131 110 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 110 L C 2.403 179.412 176.870 0.232 0.000 1.092 110 L CA 1.116 56.067 54.840 0.185 0.000 0.759 110 L CB -0.757 41.357 42.059 0.091 0.000 0.903 110 L HN 0.292 nan 8.230 nan 0.000 0.435 111 G N 0.074 108.974 108.800 0.168 0.000 2.418 111 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 111 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 111 G C 1.701 176.702 174.900 0.169 0.000 1.158 111 G CA 0.318 45.505 45.100 0.144 0.000 0.771 111 G HN 0.257 nan 8.290 nan 0.000 0.545 112 R N -0.799 119.817 120.500 0.193 0.000 2.083 112 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 112 R C 2.288 178.738 176.300 0.249 0.000 1.137 112 R CA 1.386 57.601 56.100 0.193 0.000 0.951 112 R CB -0.734 29.686 30.300 0.200 0.000 0.851 112 R HN 0.554 nan 8.270 nan 0.000 0.434 113 W N 1.949 123.335 121.300 0.144 0.000 2.388 113 W HA -0.064 4.596 4.660 -0.001 0.000 0.294 113 W C 1.918 178.509 176.519 0.121 0.000 1.212 113 W CA 1.106 58.553 57.345 0.170 0.000 1.271 113 W CB -0.263 29.339 29.460 0.237 0.000 1.126 113 W HN -0.057 nan 8.180 nan 0.000 0.535 114 L N 0.056 121.448 121.223 0.281 0.000 2.083 114 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 114 L C 2.267 179.113 176.870 -0.039 0.000 1.083 114 L CA 1.477 56.374 54.840 0.095 0.000 0.752 114 L CB -0.895 41.256 42.059 0.153 0.000 0.899 114 L HN 0.036 nan 8.230 nan 0.000 0.433 115 Q N -0.221 119.583 119.800 0.007 0.000 2.482 115 Q HA -0.131 4.209 4.340 -0.000 0.000 0.209 115 Q C 0.301 176.267 176.000 -0.056 0.000 0.961 115 Q CA 0.159 55.954 55.803 -0.014 0.000 0.945 115 Q CB 0.156 28.908 28.738 0.022 0.000 1.012 115 Q HN 0.309 nan 8.270 nan 0.000 0.515 116 E N 0.986 121.111 120.200 -0.125 0.000 2.722 116 E HA -0.228 4.121 4.350 -0.000 0.000 0.265 116 E C -1.086 175.479 176.600 -0.057 0.000 1.081 116 E CA 0.110 56.408 56.400 -0.168 0.000 0.781 116 E CB -0.576 29.024 29.700 -0.167 0.000 1.372 116 E HN 0.453 nan 8.360 nan 0.000 0.423 117 E N -0.588 119.610 120.200 -0.002 0.000 2.422 117 E HA -0.000 4.349 4.350 -0.000 0.000 0.260 117 E C -1.553 175.072 176.600 0.042 0.000 1.108 117 E CA -0.796 55.621 56.400 0.028 0.000 0.943 117 E CB 0.383 30.116 29.700 0.055 0.000 0.961 117 E HN 0.125 nan 8.360 nan 0.000 0.443 118 P HA -0.078 nan 4.420 nan 0.000 0.219 118 P C 1.316 178.647 177.300 0.053 0.000 1.150 118 P CA 0.972 64.095 63.100 0.039 0.000 0.814 118 P CB 0.077 31.793 31.700 0.027 0.000 0.787 119 G N 0.260 109.098 108.800 0.063 0.000 2.485 119 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.221 119 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.221 119 G C 0.818 175.788 174.900 0.117 0.000 1.115 119 G CA 0.626 45.773 45.100 0.078 0.000 0.751 119 G HN 0.497 nan 8.290 nan 0.000 0.567 120 A N -0.425 122.486 122.820 0.152 0.000 2.409 120 A HA 0.460 4.779 4.320 -0.000 0.000 0.246 120 A C -0.159 177.571 177.584 0.244 0.000 1.099 120 A CA -0.473 51.718 52.037 0.257 0.000 0.789 120 A CB 0.114 19.321 19.000 0.346 0.000 1.053 120 A HN 0.335 nan 8.150 nan 0.000 0.503 121 F N 0.581 120.623 119.950 0.153 0.000 2.389 121 F HA 0.387 4.913 4.527 -0.001 0.000 0.337 121 F C 0.501 176.258 175.800 -0.071 0.000 1.112 121 F CA -0.462 57.503 58.000 -0.059 0.000 1.192 121 F CB 0.670 39.538 39.000 -0.219 0.000 1.185 121 F HN 0.625 nan 8.300 nan 0.000 0.552 122 N N 4.918 123.097 118.700 -0.868 0.000 2.462 122 N HA 0.114 4.854 4.740 -0.000 0.000 0.242 122 N C -0.660 174.541 175.510 -0.515 0.000 1.010 122 N CA -0.414 52.359 53.050 -0.462 0.000 0.939 122 N CB 0.239 38.492 38.487 -0.390 0.000 1.127 122 N HN 0.680 nan 8.380 nan 0.000 0.509 123 W N 1.931 123.310 121.300 0.132 0.000 3.290 123 W HA 0.104 4.764 4.660 -0.000 0.000 0.287 123 W C 2.101 178.685 176.519 0.108 0.000 1.288 123 W CA -0.155 57.298 57.345 0.179 0.000 1.725 123 W CB 0.049 29.560 29.460 0.085 0.000 1.103 123 W HN 0.668 nan 8.180 nan 0.000 0.670 124 S N 0.273 115.983 115.700 0.016 0.000 2.402 124 S HA -0.278 4.192 4.470 -0.000 0.000 0.233 124 S C 1.840 176.191 174.600 -0.415 0.000 1.030 124 S CA 1.234 59.144 58.200 -0.484 0.000 1.003 124 S CB -0.401 62.148 63.200 -1.084 0.000 0.813 124 S HN 0.115 nan 8.310 nan 0.000 0.477 125 M N 0.211 119.698 119.600 -0.188 0.000 2.159 125 M HA -0.022 4.458 4.480 -0.000 0.000 0.263 125 M C 2.031 178.298 176.300 -0.055 0.000 1.063 125 M CA 1.434 56.646 55.300 -0.147 0.000 1.110 125 M CB -1.512 30.987 32.600 -0.168 0.000 1.374 125 M HN 0.375 nan 8.290 nan 0.000 0.411 126 Y N 0.848 121.207 120.300 0.098 0.000 2.163 126 Y HA -0.128 4.421 4.550 -0.001 0.000 0.288 126 Y C 2.834 178.837 175.900 0.171 0.000 1.136 126 Y CA 1.692 59.900 58.100 0.181 0.000 1.147 126 Y CB -0.882 37.772 38.460 0.322 0.000 0.987 126 Y HN 0.270 nan 8.280 nan 0.000 0.509 127 S N -0.132 115.754 115.700 0.310 0.000 2.359 127 S HA -0.302 4.167 4.470 -0.000 0.000 0.224 127 S C 1.956 176.699 174.600 0.239 0.000 1.035 127 S CA 1.540 59.907 58.200 0.278 0.000 1.018 127 S CB -0.557 62.859 63.200 0.360 0.000 0.876 127 S HN 0.413 nan 8.310 nan 0.000 0.448 128 Q N 1.622 121.491 119.800 0.116 0.000 2.030 128 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 128 Q C 1.885 177.962 176.000 0.128 0.000 0.986 128 Q CA 2.175 58.062 55.803 0.139 0.000 0.843 128 Q CB -0.840 27.895 28.738 -0.006 0.000 0.904 128 Q HN 0.748 nan 8.270 nan 0.000 0.420 129 H N -0.719 118.366 119.070 0.025 0.000 2.387 129 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 129 H C 1.657 177.013 175.328 0.046 0.000 1.090 129 H CA 1.744 57.798 56.048 0.010 0.000 1.332 129 H CB -0.137 29.591 29.762 -0.056 0.000 1.386 129 H HN 0.410 nan 8.280 nan 0.000 0.516 130 A N -0.375 122.562 122.820 0.195 0.000 1.855 130 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 130 A C 2.695 180.327 177.584 0.081 0.000 1.191 130 A CA 1.341 53.466 52.037 0.146 0.000 0.613 130 A CB -1.224 17.875 19.000 0.165 0.000 0.829 130 A HN 0.625 nan 8.150 nan 0.000 0.442 131 C N -1.194 118.165 119.300 0.099 0.000 2.385 131 C HA -0.166 4.293 4.460 -0.000 0.000 0.275 131 C C 2.556 177.559 174.990 0.022 0.000 1.207 131 C CA 1.399 60.462 59.018 0.076 0.000 1.760 131 C CB -1.525 26.290 27.740 0.126 0.000 2.051 131 C HN 0.691 nan 8.230 nan 0.000 0.467 132 L N 1.838 123.051 121.223 -0.017 0.000 2.013 132 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 132 L C 2.178 178.987 176.870 -0.102 0.000 1.073 132 L CA 2.270 57.053 54.840 -0.096 0.000 0.753 132 L CB -0.686 41.233 42.059 -0.232 0.000 0.890 132 L HN 0.573 nan 8.230 nan 0.000 0.432 133 I N -4.499 116.014 120.570 -0.095 0.000 3.030 133 I HA -0.020 4.149 4.170 -0.000 0.000 0.270 133 I C 1.814 177.923 176.117 -0.014 0.000 1.211 133 I CA 0.679 61.946 61.300 -0.055 0.000 1.479 133 I CB -0.616 37.368 38.000 -0.026 0.000 1.105 133 I HN 0.231 nan 8.210 nan 0.000 0.447 134 E N 2.109 122.313 120.200 0.006 0.000 2.268 134 E HA 0.008 4.357 4.350 -0.000 0.000 0.195 134 E C 1.423 178.028 176.600 0.007 0.000 0.995 134 E CA 0.727 57.138 56.400 0.018 0.000 0.836 134 E CB -0.181 29.539 29.700 0.033 0.000 0.763 134 E HN 0.754 nan 8.360 nan 0.000 0.491 135 G N 1.741 110.540 108.800 -0.002 0.000 2.225 135 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.264 135 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.264 135 G C 0.443 175.341 174.900 -0.003 0.000 1.060 135 G CA 0.368 45.465 45.100 -0.006 0.000 0.833 135 G HN 0.042 nan 8.290 nan 0.000 0.498 136 K N -0.215 120.183 120.400 -0.002 0.000 2.478 136 K HA 0.396 4.715 4.320 -0.000 0.000 0.205 136 K C 1.661 178.258 176.600 -0.006 0.000 1.033 136 K CA 0.039 56.322 56.287 -0.007 0.000 1.091 136 K CB 0.435 32.928 32.500 -0.012 0.000 0.844 136 K HN 1.343 nan 8.250 nan 0.000 0.507 137 G N 2.129 110.928 108.800 -0.001 0.000 2.309 137 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.286 137 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.286 137 G C 0.133 175.034 174.900 0.003 0.000 1.002 137 G CA 0.892 45.993 45.100 0.001 0.000 0.786 137 G HN 0.490 nan 8.290 nan 0.000 0.511 138 E N -0.098 120.107 120.200 0.008 0.000 2.442 138 E HA 0.298 4.648 4.350 -0.000 0.000 0.262 138 E C 1.402 178.018 176.600 0.027 0.000 1.004 138 E CA -0.056 56.349 56.400 0.010 0.000 0.928 138 E CB 0.165 29.876 29.700 0.017 0.000 0.937 138 E HN 0.657 nan 8.360 nan 0.000 0.446 139 C N 4.807 124.104 119.300 -0.005 0.000 2.398 139 C HA 0.383 4.843 4.460 -0.000 0.000 0.364 139 C C 1.756 176.761 174.990 0.026 0.000 1.219 139 C CA -0.789 58.214 59.018 -0.025 0.000 2.312 139 C CB -0.225 27.431 27.740 -0.140 0.000 2.428 139 C HN 1.072 nan 8.230 nan 0.000 0.564 140 W N 1.005 122.332 121.300 0.045 0.000 2.402 140 W HA -0.050 4.610 4.660 -0.000 0.000 0.286 140 W C 1.302 177.868 176.519 0.078 0.000 1.221 140 W CA 1.127 58.517 57.345 0.075 0.000 1.257 140 W CB -1.010 28.511 29.460 0.100 0.000 1.120 140 W HN 0.748 nan 8.180 nan 0.000 0.551 141 Q N 1.181 120.722 119.800 -0.433 0.000 2.224 141 Q HA -0.137 4.203 4.340 -0.000 0.000 0.203 141 Q C 1.578 177.512 176.000 -0.109 0.000 0.970 141 Q CA 2.049 57.615 55.803 -0.394 0.000 0.865 141 Q CB -0.415 27.915 28.738 -0.680 0.000 0.922 141 Q HN 0.172 nan 8.270 nan 0.000 0.445 142 D N -0.236 120.116 120.400 -0.080 0.000 2.137 142 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 142 D C 1.627 177.945 176.300 0.031 0.000 0.970 142 D CA 0.841 54.820 54.000 -0.036 0.000 0.837 142 D CB -0.020 40.755 40.800 -0.043 0.000 0.981 142 D HN -0.032 nan 8.370 nan 0.000 0.475 143 K N 1.456 121.909 120.400 0.089 0.000 2.032 143 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 143 K C 1.732 178.440 176.600 0.180 0.000 1.048 143 K CA 1.415 57.780 56.287 0.130 0.000 0.927 143 K CB -0.228 32.381 32.500 0.181 0.000 0.712 143 K HN 0.145 nan 8.250 nan 0.000 0.441 144 E N -0.332 120.022 120.200 0.257 0.000 2.106 144 E HA -0.164 4.185 4.350 -0.000 0.000 0.192 144 E C 2.203 178.888 176.600 0.142 0.000 0.984 144 E CA 0.834 57.424 56.400 0.317 0.000 0.806 144 E CB -0.112 29.827 29.700 0.398 0.000 0.750 144 E HN 0.278 nan 8.360 nan 0.000 0.458 145 R N 1.068 121.604 120.500 0.061 0.000 2.148 145 R HA -0.153 4.186 4.340 -0.000 0.000 0.227 145 R C 2.288 178.597 176.300 0.015 0.000 1.103 145 R CA 1.269 57.366 56.100 -0.006 0.000 0.983 145 R CB 0.052 30.332 30.300 -0.032 0.000 0.874 145 R HN 0.157 nan 8.270 nan 0.000 0.451 146 Q N 0.144 119.968 119.800 0.041 0.000 2.062 146 Q HA -0.142 4.198 4.340 -0.000 0.000 0.196 146 Q C 2.063 178.099 176.000 0.060 0.000 0.967 146 Q CA 1.023 56.845 55.803 0.032 0.000 0.832 146 Q CB -0.039 28.709 28.738 0.017 0.000 0.899 146 Q HN 0.280 nan 8.270 nan 0.000 0.442 147 L N 1.395 122.685 121.223 0.112 0.000 1.990 147 L HA -0.211 4.128 4.340 -0.000 0.000 0.213 147 L C 2.212 179.182 176.870 0.167 0.000 1.072 147 L CA 1.913 56.843 54.840 0.150 0.000 0.755 147 L CB -0.457 41.750 42.059 0.248 0.000 0.889 147 L HN 0.161 nan 8.230 nan 0.000 0.432 148 R N -0.804 119.797 120.500 0.168 0.000 2.193 148 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 148 R C 2.077 178.410 176.300 0.056 0.000 1.110 148 R CA 0.994 57.157 56.100 0.104 0.000 0.988 148 R CB -0.529 29.736 30.300 -0.057 0.000 0.871 148 R HN 0.538 nan 8.270 nan 0.000 0.458 149 A N 0.938 123.783 122.820 0.041 0.000 1.935 149 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 149 A C 1.909 179.511 177.584 0.030 0.000 1.178 149 A CA 0.698 52.749 52.037 0.022 0.000 0.640 149 A CB -0.015 18.991 19.000 0.010 0.000 0.825 149 A HN 0.152 nan 8.150 nan 0.000 0.447 150 R N -0.785 119.740 120.500 0.041 0.000 2.300 150 R HA 0.165 4.505 4.340 -0.000 0.000 0.199 150 R C -0.419 175.906 176.300 0.042 0.000 0.920 150 R CA -0.038 56.086 56.100 0.041 0.000 1.046 150 R CB 0.265 30.591 30.300 0.043 0.000 0.984 150 R HN 0.243 nan 8.270 nan 0.000 0.493 151 V N 2.964 122.908 119.914 0.050 0.000 2.370 151 V HA 0.023 4.143 4.120 -0.000 0.000 0.257 151 V C 0.757 176.871 176.094 0.034 0.000 1.064 151 V CA 0.351 62.676 62.300 0.042 0.000 0.975 151 V CB 0.981 32.845 31.823 0.068 0.000 1.067 151 V HN 0.122 nan 8.190 nan 0.000 0.485 152 K N 5.023 125.436 120.400 0.022 0.000 2.400 152 K HA 0.151 4.471 4.320 -0.000 0.000 0.194 152 K C 0.648 177.257 176.600 0.014 0.000 1.033 152 K CA 0.356 56.654 56.287 0.018 0.000 1.021 152 K CB 0.117 32.626 32.500 0.016 0.000 0.808 152 K HN 0.806 nan 8.250 nan 0.000 0.505 153 R N -2.023 118.484 120.500 0.011 0.000 2.739 153 R HA 0.331 4.670 4.340 -0.000 0.000 0.266 153 R C -1.565 174.736 176.300 0.002 0.000 1.044 153 R CA -0.730 55.374 56.100 0.007 0.000 0.885 153 R CB 0.737 31.037 30.300 0.000 0.000 1.260 153 R HN -0.225 nan 8.270 nan 0.000 0.477 154 V N 3.093 123.009 119.914 0.003 0.000 2.349 154 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 154 V C -0.293 175.793 176.094 -0.013 0.000 1.014 154 V CA -0.608 61.689 62.300 -0.004 0.000 0.826 154 V CB 1.292 33.121 31.823 0.011 0.000 1.009 154 V HN 0.506 nan 8.190 nan 0.000 0.431 155 L N 6.427 127.635 121.223 -0.024 0.000 2.334 155 L HA 0.623 4.963 4.340 -0.000 0.000 0.273 155 L C -2.505 174.342 176.870 -0.038 0.000 1.013 155 L CA -2.100 52.723 54.840 -0.029 0.000 0.816 155 L CB 2.496 44.539 42.059 -0.027 0.000 1.278 155 L HN 0.359 nan 8.230 nan 0.000 0.431 156 P HA 0.319 nan 4.420 nan 0.000 0.271 156 P C -1.013 176.263 177.300 -0.039 0.000 1.218 156 P CA -0.030 63.032 63.100 -0.064 0.000 0.780 156 P CB 1.066 32.714 31.700 -0.088 0.000 0.901 157 I N 1.310 121.872 120.570 -0.015 0.000 2.827 157 I HA 0.453 4.622 4.170 -0.000 0.000 0.298 157 I C -1.816 174.359 176.117 0.097 0.000 1.235 157 I CA -0.639 60.668 61.300 0.011 0.000 1.021 157 I CB 2.458 40.446 38.000 -0.021 0.000 1.259 157 I HN 0.171 nan 8.210 nan 0.000 0.427 158 D N 5.271 125.710 120.400 0.065 0.000 2.602 158 D HA 0.246 4.886 4.640 -0.000 0.000 0.245 158 D C 0.480 176.748 176.300 -0.053 0.000 1.325 158 D CA -0.390 53.651 54.000 0.068 0.000 0.952 158 D CB 2.154 43.055 40.800 0.169 0.000 1.317 158 D HN 0.327 nan 8.370 nan 0.000 0.577 159 V N 1.831 121.629 119.914 -0.192 0.000 3.217 159 V HA -0.012 4.108 4.120 -0.000 0.000 0.264 159 V C 1.454 177.533 176.094 -0.026 0.000 1.135 159 V CA 1.196 63.398 62.300 -0.164 0.000 1.142 159 V CB -1.020 30.641 31.823 -0.270 0.000 0.754 159 V HN 0.523 nan 8.190 nan 0.000 0.484 160 H N -0.550 118.560 119.070 0.066 0.000 2.482 160 H HA 0.138 4.694 4.556 -0.000 0.000 0.286 160 H C 1.004 176.283 175.328 -0.082 0.000 1.017 160 H CA 0.296 56.404 56.048 0.101 0.000 1.322 160 H CB 0.176 29.962 29.762 0.039 0.000 1.426 160 H HN 0.406 nan 8.280 nan 0.000 0.546 161 Q N 0.937 120.715 119.800 -0.036 0.000 2.432 161 Q HA -0.008 4.331 4.340 -0.000 0.000 0.264 161 Q C -1.712 173.962 176.000 -0.542 0.000 1.035 161 Q CA -1.412 54.271 55.803 -0.199 0.000 0.908 161 Q CB 0.214 28.902 28.738 -0.084 0.000 1.280 161 Q HN 0.247 nan 8.270 nan 0.000 0.455 162 P HA -0.036 nan 4.420 nan 0.000 0.227 162 P C -0.301 176.894 177.300 -0.175 0.000 1.161 162 P CA 1.042 63.859 63.100 -0.472 0.000 0.788 162 P CB 0.524 32.092 31.700 -0.220 0.000 0.822 163 Q N -0.411 119.311 119.800 -0.130 0.000 2.508 163 Q HA 0.212 4.552 4.340 -0.000 0.000 0.247 163 Q C -2.015 173.951 176.000 -0.057 0.000 1.047 163 Q CA -1.847 53.919 55.803 -0.063 0.000 0.783 163 Q CB 1.250 29.961 28.738 -0.044 0.000 1.172 163 Q HN 0.092 nan 8.270 nan 0.000 0.515 164 P HA -0.136 nan 4.420 nan 0.000 0.225 164 P C 0.586 177.873 177.300 -0.022 0.000 1.148 164 P CA 1.071 64.151 63.100 -0.033 0.000 0.779 164 P CB 0.364 32.052 31.700 -0.020 0.000 0.780 165 L N -2.864 118.345 121.223 -0.023 0.000 2.585 165 L HA 0.326 4.666 4.340 -0.000 0.000 0.226 165 L C 1.084 177.942 176.870 -0.020 0.000 1.113 165 L CA 0.152 54.979 54.840 -0.021 0.000 0.876 165 L CB -0.512 41.535 42.059 -0.021 0.000 1.072 165 L HN 0.094 nan 8.230 nan 0.000 0.468 166 G N 0.269 109.057 108.800 -0.021 0.000 2.655 166 G HA2 0.017 3.977 3.960 -0.000 0.000 0.680 166 G HA3 0.017 3.977 3.960 -0.000 0.000 0.680 166 G C -0.713 174.176 174.900 -0.019 0.000 1.302 166 G CA -0.475 44.613 45.100 -0.019 0.000 0.872 166 G HN 0.301 nan 8.290 nan 0.000 0.540 167 A N -0.767 122.043 122.820 -0.016 0.000 2.312 167 A HA 0.908 5.228 4.320 -0.000 0.000 0.326 167 A C 1.592 179.170 177.584 -0.011 0.000 1.172 167 A CA 1.163 53.191 52.037 -0.014 0.000 0.821 167 A CB 0.941 19.933 19.000 -0.013 0.000 1.166 167 A HN 2.925 nan 8.150 nan 0.000 0.493 168 G N 1.365 110.159 108.800 -0.009 0.000 2.283 168 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.280 168 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.280 168 G C 0.535 175.431 174.900 -0.008 0.000 1.029 168 G CA 0.871 45.966 45.100 -0.008 0.000 0.840 168 G HN 2.081 nan 8.290 nan 0.000 0.505 169 S N -0.640 115.054 115.700 -0.010 0.000 2.593 169 S HA 0.594 5.063 4.470 -0.000 0.000 0.269 169 S C -0.172 174.423 174.600 -0.009 0.000 1.334 169 S CA -0.387 57.806 58.200 -0.011 0.000 1.015 169 S CB 1.618 64.809 63.200 -0.014 0.000 0.912 169 S HN 0.029 nan 8.310 nan 0.000 0.541 170 P HA 0.053 nan 4.420 nan 0.000 0.214 170 P C 0.453 177.750 177.300 -0.005 0.000 1.163 170 P CA 1.451 64.547 63.100 -0.006 0.000 0.883 170 P CB -0.575 31.120 31.700 -0.007 0.000 0.788 171 A N 0.971 123.786 122.820 -0.009 0.000 2.591 171 A HA 0.061 4.381 4.320 -0.000 0.000 0.244 171 A C -1.984 175.597 177.584 -0.004 0.000 1.031 171 A CA -0.405 51.626 52.037 -0.009 0.000 0.767 171 A CB -1.311 17.680 19.000 -0.016 0.000 0.942 171 A HN 0.135 nan 8.150 nan 0.000 0.514 172 P HA 0.298 nan 4.420 nan 0.000 0.265 172 P C -0.772 176.531 177.300 0.006 0.000 1.222 172 P CA 0.464 63.568 63.100 0.007 0.000 0.767 172 P CB 0.312 32.021 31.700 0.015 0.000 0.801 173 L N 5.631 126.857 121.223 0.005 0.000 2.333 173 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 173 L C -1.598 175.277 176.870 0.010 0.000 1.010 173 L CA -2.027 52.816 54.840 0.005 0.000 0.818 173 L CB 1.410 43.469 42.059 -0.000 0.000 1.306 173 L HN 0.279 nan 8.230 nan 0.000 0.430 174 P HA 0.382 nan 4.420 nan 0.000 0.281 174 P C -1.000 176.312 177.300 0.020 0.000 1.249 174 P CA -0.483 62.624 63.100 0.012 0.000 0.810 174 P CB 1.489 33.196 31.700 0.011 0.000 1.008 175 A N 1.456 124.283 122.820 0.012 0.000 2.351 175 A HA 0.125 4.445 4.320 -0.000 0.000 0.257 175 A C 1.087 178.694 177.584 0.038 0.000 1.087 175 A CA -0.345 51.697 52.037 0.009 0.000 0.798 175 A CB -0.071 18.912 19.000 -0.028 0.000 1.033 175 A HN 0.615 nan 8.150 nan 0.000 0.488 176 D N 0.171 120.612 120.400 0.069 0.000 2.269 176 D HA 0.234 4.874 4.640 -0.000 0.000 0.208 176 D C 0.626 177.020 176.300 0.156 0.000 0.963 176 D CA 1.758 55.851 54.000 0.155 0.000 0.864 176 D CB 0.249 41.221 40.800 0.287 0.000 0.936 176 D HN 0.702 nan 8.370 nan 0.000 0.505 177 A N -0.030 122.787 122.820 -0.004 0.000 2.601 177 A HA 0.635 4.955 4.320 -0.000 0.000 0.291 177 A C -1.693 175.824 177.584 -0.111 0.000 1.075 177 A CA -0.619 51.407 52.037 -0.019 0.000 0.671 177 A CB 1.103 20.096 19.000 -0.011 0.000 1.277 177 A HN 0.037 nan 8.150 nan 0.000 0.417 178 L N 0.634 121.828 121.223 -0.048 0.000 2.381 178 L HA 0.754 5.093 4.340 -0.000 0.000 0.268 178 L C -1.021 175.802 176.870 -0.078 0.000 0.997 178 L CA -1.090 53.707 54.840 -0.072 0.000 0.818 178 L CB 2.158 44.199 42.059 -0.031 0.000 1.310 178 L HN 0.490 nan 8.230 nan 0.000 0.416 179 V N 1.171 121.027 119.914 -0.096 0.000 2.656 179 V HA 0.644 4.764 4.120 -0.000 0.000 0.307 179 V C -0.533 175.499 176.094 -0.104 0.000 1.051 179 V CA -0.404 61.842 62.300 -0.089 0.000 0.893 179 V CB 2.052 33.830 31.823 -0.075 0.000 0.999 179 V HN 0.763 nan 8.190 nan 0.000 0.426 180 S N 2.853 118.489 115.700 -0.106 0.000 2.603 180 S HA 0.813 5.283 4.470 -0.000 0.000 0.274 180 S C -0.950 173.584 174.600 -0.111 0.000 1.168 180 S CA 0.054 58.191 58.200 -0.105 0.000 0.963 180 S CB 1.404 64.543 63.200 -0.102 0.000 1.078 180 S HN 1.291 nan 8.310 nan 0.000 0.477 181 A N 3.081 125.860 122.820 -0.068 0.000 2.343 181 A HA 0.785 5.105 4.320 -0.000 0.000 0.308 181 A C -0.218 177.446 177.584 0.134 0.000 1.092 181 A CA -0.580 51.422 52.037 -0.058 0.000 0.751 181 A CB -0.147 18.925 19.000 0.121 0.000 1.203 181 A HN 1.434 nan 8.150 nan 0.000 0.452 182 F N 0.313 120.275 119.950 0.021 0.000 3.100 182 F HA -0.297 4.230 4.527 -0.000 0.000 0.283 182 F C 1.504 177.321 175.800 0.029 0.000 0.900 182 F CA 0.859 58.886 58.000 0.045 0.000 1.010 182 F CB -1.873 37.173 39.000 0.075 0.000 1.029 182 F HN 0.681 nan 8.300 nan 0.000 0.637 183 C N -0.168 119.189 119.300 0.094 0.000 2.810 183 C HA 0.149 4.609 4.460 -0.000 0.000 0.283 183 C C 2.619 177.628 174.990 0.033 0.000 1.408 183 C CA 0.916 59.946 59.018 0.019 0.000 1.727 183 C CB -1.055 26.648 27.740 -0.062 0.000 2.089 183 C HN 0.532 nan 8.230 nan 0.000 0.608 184 L N 2.110 123.337 121.223 0.007 0.000 1.956 184 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 184 L C 2.826 179.839 176.870 0.238 0.000 1.073 184 L CA 2.477 57.296 54.840 -0.035 0.000 0.762 184 L CB -1.171 40.668 42.059 -0.367 0.000 0.889 184 L HN 0.575 nan 8.230 nan 0.000 0.433 185 E N 1.014 121.503 120.200 0.482 0.000 2.396 185 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 185 E C 1.687 178.491 176.600 0.340 0.000 1.023 185 E CA 1.433 58.122 56.400 0.483 0.000 0.857 185 E CB -0.100 29.836 29.700 0.394 0.000 0.775 185 E HN 0.498 nan 8.360 nan 0.000 0.525 186 A N 1.124 124.130 122.820 0.310 0.000 2.267 186 A HA 0.190 4.510 4.320 -0.000 0.000 0.213 186 A C 1.885 179.708 177.584 0.399 0.000 1.192 186 A CA 0.534 52.800 52.037 0.382 0.000 0.851 186 A CB 0.240 19.467 19.000 0.378 0.000 0.881 186 A HN 0.264 nan 8.150 nan 0.000 0.494 187 V N -4.123 115.951 119.914 0.266 0.000 3.253 187 V HA 0.397 4.517 4.120 -0.000 0.000 0.320 187 V C 0.049 176.328 176.094 0.309 0.000 1.442 187 V CA -0.009 62.438 62.300 0.245 0.000 1.097 187 V CB -0.048 31.762 31.823 -0.022 0.000 1.008 187 V HN 0.106 nan 8.190 nan 0.000 0.463 188 S N 2.494 118.373 115.700 0.298 0.000 2.456 188 S HA 0.587 5.057 4.470 -0.000 0.000 0.316 188 S C -1.958 172.766 174.600 0.207 0.000 1.089 188 S CA -0.674 57.707 58.200 0.301 0.000 1.101 188 S CB 2.074 65.490 63.200 0.360 0.000 0.995 188 S HN 0.267 nan 8.310 nan 0.000 0.468 189 P HA 0.011 nan 4.420 nan 0.000 0.219 189 P C -0.300 177.049 177.300 0.082 0.000 1.150 189 P CA 0.995 64.148 63.100 0.088 0.000 0.814 189 P CB 0.045 31.770 31.700 0.040 0.000 0.787 190 D N -3.963 116.490 120.400 0.089 0.000 2.615 190 D HA 0.128 4.768 4.640 -0.000 0.000 0.267 190 D C 0.472 176.826 176.300 0.090 0.000 1.236 190 D CA -0.837 53.203 54.000 0.067 0.000 0.839 190 D CB 0.016 40.841 40.800 0.041 0.000 1.380 190 D HN -0.293 nan 8.370 nan 0.000 0.433 191 L N 0.794 122.041 121.223 0.040 0.000 2.081 191 L HA -0.060 4.279 4.340 -0.000 0.000 0.212 191 L C 2.046 178.985 176.870 0.116 0.000 1.080 191 L CA 2.691 57.550 54.840 0.032 0.000 0.754 191 L CB -0.985 41.052 42.059 -0.037 0.000 0.893 191 L HN 0.700 nan 8.230 nan 0.000 0.433 192 A N -2.196 120.672 122.820 0.080 0.000 1.929 192 A HA -0.156 4.163 4.320 -0.000 0.000 0.216 192 A C 2.492 180.128 177.584 0.087 0.000 1.176 192 A CA 1.581 53.661 52.037 0.070 0.000 0.628 192 A CB -0.861 18.163 19.000 0.040 0.000 0.816 192 A HN 0.499 nan 8.150 nan 0.000 0.444 193 S N -1.350 114.414 115.700 0.107 0.000 2.355 193 S HA -0.153 4.317 4.470 -0.000 0.000 0.222 193 S C 1.754 176.455 174.600 0.169 0.000 1.031 193 S CA 1.493 59.763 58.200 0.117 0.000 0.993 193 S CB -0.550 62.711 63.200 0.102 0.000 0.859 193 S HN 0.565 nan 8.310 nan 0.000 0.453 194 F N 2.335 122.317 119.950 0.053 0.000 2.043 194 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 194 F C 2.543 178.340 175.800 -0.006 0.000 1.118 194 F CA 2.564 60.586 58.000 0.037 0.000 1.202 194 F CB -0.883 38.132 39.000 0.024 0.000 0.965 194 F HN 0.298 nan 8.300 nan 0.000 0.482 195 Q N 0.643 120.590 119.800 0.246 0.000 2.112 195 Q HA -0.229 4.110 4.340 -0.000 0.000 0.206 195 Q C 2.286 178.228 176.000 -0.097 0.000 0.987 195 Q CA 2.133 57.988 55.803 0.086 0.000 0.858 195 Q CB -0.336 28.463 28.738 0.102 0.000 0.905 195 Q HN 0.432 nan 8.270 nan 0.000 0.420 196 R N -0.594 119.836 120.500 -0.116 0.000 2.066 196 R HA -0.046 4.293 4.340 -0.000 0.000 0.232 196 R C 2.330 178.254 176.300 -0.627 0.000 1.131 196 R CA 1.097 57.000 56.100 -0.329 0.000 0.955 196 R CB -0.570 29.627 30.300 -0.172 0.000 0.851 196 R HN 0.383 nan 8.270 nan 0.000 0.432 197 A N 1.478 124.126 122.820 -0.287 0.000 1.908 197 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 197 A C 2.072 179.498 177.584 -0.265 0.000 1.181 197 A CA 1.246 53.162 52.037 -0.202 0.000 0.627 197 A CB -0.570 18.332 19.000 -0.164 0.000 0.818 197 A HN 0.238 nan 8.150 nan 0.000 0.445 198 L N 0.302 121.328 121.223 -0.329 0.000 2.042 198 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 198 L C 1.525 178.324 176.870 -0.119 0.000 1.076 198 L CA 2.545 57.241 54.840 -0.240 0.000 0.749 198 L CB -0.888 41.023 42.059 -0.247 0.000 0.893 198 L HN 0.381 nan 8.230 nan 0.000 0.432 199 D N -1.496 118.794 120.400 -0.183 0.000 2.144 199 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 199 D C 1.989 178.257 176.300 -0.053 0.000 0.978 199 D CA 1.589 55.514 54.000 -0.125 0.000 0.833 199 D CB -0.266 40.437 40.800 -0.161 0.000 0.961 199 D HN 0.584 nan 8.370 nan 0.000 0.470 200 H N 0.893 119.949 119.070 -0.024 0.000 2.293 200 H HA -0.060 4.496 4.556 -0.001 0.000 0.300 200 H C 2.445 177.754 175.328 -0.031 0.000 1.082 200 H CA 1.221 57.254 56.048 -0.025 0.000 1.308 200 H CB -0.165 29.582 29.762 -0.025 0.000 1.375 200 H HN 0.209 nan 8.280 nan 0.000 0.495 201 I N -0.827 119.786 120.570 0.072 0.000 2.361 201 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 201 I C 1.654 177.793 176.117 0.037 0.000 1.133 201 I CA 1.492 62.807 61.300 0.025 0.000 1.413 201 I CB -0.464 37.523 38.000 -0.022 0.000 1.073 201 I HN 0.045 nan 8.210 nan 0.000 0.424 202 T N 1.186 115.770 114.554 0.051 0.000 2.977 202 T HA -0.121 4.229 4.350 -0.000 0.000 0.271 202 T C 1.880 176.583 174.700 0.005 0.000 1.105 202 T CA 1.907 64.041 62.100 0.057 0.000 1.116 202 T CB -0.638 68.246 68.868 0.025 0.000 0.878 202 T HN 0.732 nan 8.240 nan 0.000 0.509 203 T N 0.306 114.869 114.554 0.014 0.000 3.035 203 T HA 0.127 4.477 4.350 -0.000 0.000 0.268 203 T C 1.743 176.444 174.700 0.003 0.000 1.109 203 T CA 0.448 62.551 62.100 0.004 0.000 1.119 203 T CB -0.485 68.394 68.868 0.019 0.000 0.900 203 T HN 0.364 nan 8.240 nan 0.000 0.503 204 L N -0.323 120.906 121.223 0.009 0.000 2.509 204 L HA 0.400 4.740 4.340 -0.000 0.000 0.222 204 L C 0.652 177.527 176.870 0.008 0.000 1.123 204 L CA -0.229 54.614 54.840 0.004 0.000 0.856 204 L CB -0.178 41.880 42.059 -0.002 0.000 0.985 204 L HN 0.251 nan 8.230 nan 0.000 0.456 205 L N 1.588 122.821 121.223 0.017 0.000 2.275 205 L HA 0.303 4.642 4.340 -0.000 0.000 0.288 205 L C 0.669 177.547 176.870 0.012 0.000 1.046 205 L CA -0.399 54.459 54.840 0.030 0.000 0.805 205 L CB 0.884 42.987 42.059 0.072 0.000 1.193 205 L HN 0.179 nan 8.230 nan 0.000 0.426 206 R N 5.013 125.526 120.500 0.023 0.000 2.738 206 R HA 0.395 4.735 4.340 -0.000 0.000 0.268 206 R C -2.415 173.882 176.300 -0.004 0.000 1.062 206 R CA -1.240 54.867 56.100 0.013 0.000 1.158 206 R CB -0.479 29.841 30.300 0.032 0.000 1.046 206 R HN 0.432 nan 8.270 nan 0.000 0.493 207 P HA 0.118 nan 4.420 nan 0.000 0.276 207 P C 0.211 177.493 177.300 -0.031 0.000 1.230 207 P CA 0.698 63.770 63.100 -0.046 0.000 0.776 207 P CB 1.215 32.888 31.700 -0.045 0.000 0.888 208 G N 1.640 110.405 108.800 -0.058 0.000 2.199 208 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.254 208 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.254 208 G C 0.611 175.459 174.900 -0.086 0.000 0.982 208 G CA -0.113 44.949 45.100 -0.062 0.000 0.632 208 G HN 0.883 nan 8.290 nan 0.000 0.529 209 G N -0.810 107.972 108.800 -0.030 0.000 2.616 209 G HA2 0.552 4.511 3.960 -0.000 0.000 0.268 209 G HA3 0.552 4.511 3.960 -0.000 0.000 0.268 209 G C -0.375 174.503 174.900 -0.036 0.000 1.213 209 G CA -0.314 44.820 45.100 0.056 0.000 0.926 209 G HN 0.483 nan 8.290 nan 0.000 0.523 210 H N -0.945 118.243 119.070 0.196 0.000 2.622 210 H HA 0.442 4.998 4.556 -0.001 0.000 0.363 210 H C -1.080 174.334 175.328 0.143 0.000 1.151 210 H CA -0.558 55.633 56.048 0.237 0.000 1.184 210 H CB 2.457 32.417 29.762 0.329 0.000 1.643 210 H HN 0.332 nan 8.280 nan 0.000 0.531 211 L N 3.326 124.670 121.223 0.202 0.000 2.356 211 L HA 0.376 4.715 4.340 -0.000 0.000 0.277 211 L C -1.468 175.379 176.870 -0.038 0.000 0.996 211 L CA -0.500 54.344 54.840 0.006 0.000 0.822 211 L CB 1.115 43.055 42.059 -0.200 0.000 1.256 211 L HN 0.452 nan 8.230 nan 0.000 0.413 212 L N 6.103 127.267 121.223 -0.100 0.000 2.280 212 L HA 0.543 4.883 4.340 -0.000 0.000 0.287 212 L C -0.998 175.741 176.870 -0.218 0.000 1.023 212 L CA -0.689 54.025 54.840 -0.210 0.000 0.819 212 L CB 1.583 43.545 42.059 -0.162 0.000 1.212 212 L HN 0.534 nan 8.230 nan 0.000 0.420 213 L N 5.173 126.206 121.223 -0.317 0.000 2.385 213 L HA 0.668 5.008 4.340 -0.000 0.000 0.273 213 L C -0.809 175.890 176.870 -0.285 0.000 0.990 213 L CA -0.058 54.665 54.840 -0.196 0.000 0.821 213 L CB 1.935 43.963 42.059 -0.052 0.000 1.279 213 L HN 0.407 nan 8.230 nan 0.000 0.412 214 I N 3.906 124.236 120.570 -0.401 0.000 2.582 214 I HA 0.860 5.030 4.170 -0.000 0.000 0.292 214 I C 0.114 175.474 176.117 -1.262 0.000 1.066 214 I CA -0.498 60.353 61.300 -0.748 0.000 1.053 214 I CB 2.135 39.922 38.000 -0.355 0.000 1.241 214 I HN 0.737 nan 8.210 nan 0.000 0.421 215 G N 3.016 110.662 108.800 -1.923 0.000 2.495 215 G HA2 0.637 4.597 3.960 -0.000 0.000 0.294 215 G HA3 0.637 4.597 3.960 -0.000 0.000 0.294 215 G C -1.660 172.932 174.900 -0.513 0.000 1.397 215 G CA -0.492 43.856 45.100 -1.254 0.000 0.790 215 G HN 0.753 nan 8.290 nan 0.000 0.486 216 A N -0.568 122.331 122.820 0.132 0.000 2.425 216 A HA 0.658 4.978 4.320 -0.000 0.000 0.249 216 A C -0.054 177.717 177.584 0.312 0.000 1.084 216 A CA 0.068 52.278 52.037 0.287 0.000 0.781 216 A CB 0.121 19.283 19.000 0.270 0.000 1.019 216 A HN 0.694 nan 8.150 nan 0.000 0.490 217 L N 1.890 123.252 121.223 0.230 0.000 2.307 217 L HA 0.384 4.724 4.340 -0.000 0.000 0.284 217 L C -0.046 176.865 176.870 0.068 0.000 1.023 217 L CA -0.471 54.462 54.840 0.156 0.000 0.810 217 L CB 1.243 43.387 42.059 0.142 0.000 1.231 217 L HN 0.830 nan 8.230 nan 0.000 0.423 218 E N 1.154 121.372 120.200 0.030 0.000 2.389 218 E HA -0.242 4.108 4.350 -0.000 0.000 0.243 218 E C -0.271 176.340 176.600 0.019 0.000 1.154 218 E CA 0.820 57.227 56.400 0.012 0.000 0.723 218 E CB -1.096 28.604 29.700 0.000 0.000 1.261 218 E HN 0.689 nan 8.360 nan 0.000 0.390 219 E N -0.152 120.070 120.200 0.038 0.000 2.179 219 E HA 0.445 4.794 4.350 -0.000 0.000 0.275 219 E C 0.731 177.372 176.600 0.068 0.000 0.945 219 E CA 0.395 56.808 56.400 0.022 0.000 0.792 219 E CB 0.889 30.612 29.700 0.038 0.000 1.125 219 E HN 0.091 nan 8.360 nan 0.000 0.397 220 S N 4.077 119.823 115.700 0.075 0.000 2.589 220 S HA 0.207 4.677 4.470 -0.000 0.000 0.235 220 S C -0.068 174.719 174.600 0.312 0.000 1.051 220 S CA -0.743 57.569 58.200 0.187 0.000 0.978 220 S CB 0.170 63.502 63.200 0.220 0.000 0.929 220 S HN 0.609 nan 8.310 nan 0.000 0.523 221 W N 0.473 121.848 121.300 0.125 0.000 3.074 221 W HA 0.694 5.354 4.660 -0.000 0.000 0.332 221 W C -2.077 174.574 176.519 0.220 0.000 1.253 221 W CA -1.646 55.765 57.345 0.110 0.000 1.180 221 W CB 0.290 29.769 29.460 0.031 0.000 1.445 221 W HN 0.182 nan 8.180 nan 0.000 0.573 222 Y N -0.141 120.315 120.300 0.260 0.000 2.592 222 Y HA 0.741 5.290 4.550 -0.000 0.000 0.334 222 Y C -1.833 174.261 175.900 0.323 0.000 1.136 222 Y CA -1.767 56.397 58.100 0.106 0.000 1.042 222 Y CB 1.017 39.497 38.460 0.033 0.000 1.325 222 Y HN 0.395 nan 8.280 nan 0.000 0.457 223 L N 2.972 124.411 121.223 0.360 0.000 2.325 223 L HA 0.843 5.182 4.340 -0.000 0.000 0.279 223 L C 0.090 177.102 176.870 0.236 0.000 1.054 223 L CA -0.941 54.032 54.840 0.221 0.000 0.804 223 L CB 1.904 44.111 42.059 0.246 0.000 1.200 223 L HN 0.967 nan 8.230 nan 0.000 0.436 224 A N 2.124 124.996 122.820 0.087 0.000 3.234 224 A HA 0.649 4.969 4.320 -0.000 0.000 0.247 224 A C 0.421 177.954 177.584 -0.084 0.000 0.938 224 A CA 0.207 52.252 52.037 0.013 0.000 1.039 224 A CB 0.121 19.065 19.000 -0.094 0.000 1.197 224 A HN 1.011 nan 8.150 nan 0.000 0.498 225 G N 0.349 109.137 108.800 -0.020 0.000 2.848 225 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 225 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 225 G C 0.775 175.669 174.900 -0.010 0.000 1.374 225 G CA 0.309 45.396 45.100 -0.022 0.000 0.982 225 G HN 0.249 nan 8.290 nan 0.000 0.563 226 E N 1.312 121.504 120.200 -0.013 0.000 2.047 226 E HA 0.203 4.553 4.350 -0.000 0.000 0.191 226 E C 2.005 178.592 176.600 -0.023 0.000 0.987 226 E CA 1.119 57.512 56.400 -0.012 0.000 0.799 226 E CB -0.829 28.869 29.700 -0.005 0.000 0.752 226 E HN 1.309 nan 8.360 nan 0.000 0.449 227 A N 2.455 125.260 122.820 -0.025 0.000 2.524 227 A HA -0.023 4.297 4.320 -0.000 0.000 0.271 227 A C 0.456 177.992 177.584 -0.079 0.000 1.097 227 A CA 0.294 52.300 52.037 -0.052 0.000 0.791 227 A CB -0.663 18.319 19.000 -0.029 0.000 1.028 227 A HN 0.086 nan 8.150 nan 0.000 0.518 228 R N 3.521 123.969 120.500 -0.086 0.000 2.230 228 R HA 0.502 4.842 4.340 -0.000 0.000 0.337 228 R C -1.123 175.097 176.300 -0.134 0.000 1.063 228 R CA -0.436 55.617 56.100 -0.078 0.000 0.935 228 R CB 0.035 30.286 30.300 -0.081 0.000 1.121 228 R HN 0.615 nan 8.270 nan 0.000 0.486 229 L N 2.312 123.375 121.223 -0.267 0.000 2.399 229 L HA 0.488 4.828 4.340 -0.000 0.000 0.265 229 L C 0.353 177.158 176.870 -0.108 0.000 1.089 229 L CA -0.541 54.099 54.840 -0.333 0.000 0.802 229 L CB 1.859 43.501 42.059 -0.694 0.000 1.180 229 L HN 0.489 nan 8.230 nan 0.000 0.454 230 T N 0.889 115.419 114.554 -0.040 0.000 2.824 230 T HA 0.675 5.025 4.350 -0.000 0.000 0.280 230 T C -0.578 174.213 174.700 0.152 0.000 0.995 230 T CA -0.431 61.722 62.100 0.087 0.000 1.009 230 T CB 1.606 70.511 68.868 0.061 0.000 0.955 230 T HN 0.251 nan 8.240 nan 0.000 0.452 231 V N 2.811 122.846 119.914 0.203 0.000 2.735 231 V HA 0.448 4.568 4.120 -0.000 0.000 0.310 231 V C -0.106 176.089 176.094 0.168 0.000 1.061 231 V CA -0.986 61.452 62.300 0.231 0.000 0.913 231 V CB 2.207 34.201 31.823 0.285 0.000 1.005 231 V HN 0.699 nan 8.190 nan 0.000 0.428 232 V N 7.316 127.321 119.914 0.152 0.000 2.439 232 V HA 0.347 4.467 4.120 -0.000 0.000 0.271 232 V C -2.158 173.963 176.094 0.045 0.000 1.040 232 V CA -1.549 60.803 62.300 0.087 0.000 1.002 232 V CB 1.270 33.135 31.823 0.071 0.000 1.000 232 V HN 0.810 nan 8.190 nan 0.000 0.477 233 P HA 0.219 nan 4.420 nan 0.000 0.267 233 P C -0.694 176.566 177.300 -0.066 0.000 1.205 233 P CA 0.367 63.470 63.100 0.006 0.000 0.765 233 P CB 0.827 32.536 31.700 0.015 0.000 0.828 234 V N 0.405 120.259 119.914 -0.101 0.000 3.141 234 V HA 0.899 5.019 4.120 -0.000 0.000 0.312 234 V C -0.213 175.787 176.094 -0.157 0.000 1.157 234 V CA -0.928 61.248 62.300 -0.208 0.000 1.041 234 V CB 1.939 33.505 31.823 -0.428 0.000 1.071 234 V HN 0.574 nan 8.190 nan 0.000 0.441 235 S N -0.479 115.106 115.700 -0.192 0.000 2.726 235 S HA 0.510 4.979 4.470 -0.000 0.000 0.308 235 S C 0.749 175.233 174.600 -0.193 0.000 1.115 235 S CA 0.187 58.304 58.200 -0.138 0.000 0.965 235 S CB 1.762 64.901 63.200 -0.101 0.000 1.145 235 S HN 1.015 nan 8.310 nan 0.000 0.532 236 E N 0.286 120.412 120.200 -0.124 0.000 2.051 236 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 236 E C 1.383 177.894 176.600 -0.149 0.000 0.991 236 E CA 1.455 57.777 56.400 -0.130 0.000 0.799 236 E CB -0.106 29.576 29.700 -0.030 0.000 0.748 236 E HN 0.661 nan 8.360 nan 0.000 0.449 237 E N 0.756 120.892 120.200 -0.107 0.000 2.072 237 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 237 E C 1.954 178.486 176.600 -0.114 0.000 0.985 237 E CA 0.994 57.340 56.400 -0.090 0.000 0.801 237 E CB -0.253 29.410 29.700 -0.061 0.000 0.750 237 E HN 0.438 nan 8.360 nan 0.000 0.452 238 E N 0.546 120.657 120.200 -0.148 0.000 2.058 238 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 238 E C 2.240 178.717 176.600 -0.204 0.000 0.997 238 E CA 1.373 57.667 56.400 -0.175 0.000 0.801 238 E CB -0.106 29.458 29.700 -0.227 0.000 0.746 238 E HN 0.029 nan 8.360 nan 0.000 0.450 239 V N 1.245 120.976 119.914 -0.305 0.000 2.332 239 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 239 V C 2.455 178.452 176.094 -0.162 0.000 1.055 239 V CA 1.974 64.084 62.300 -0.317 0.000 1.038 239 V CB -0.552 30.853 31.823 -0.696 0.000 0.651 239 V HN 0.226 nan 8.190 nan 0.000 0.450 240 R N -0.023 120.392 120.500 -0.143 0.000 2.080 240 R HA -0.255 4.085 4.340 -0.000 0.000 0.236 240 R C 2.401 178.676 176.300 -0.041 0.000 1.137 240 R CA 2.217 58.270 56.100 -0.079 0.000 0.943 240 R CB -0.257 30.007 30.300 -0.061 0.000 0.846 240 R HN 0.531 nan 8.270 nan 0.000 0.431 241 E N 0.368 120.543 120.200 -0.042 0.000 2.051 241 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 241 E C 1.676 178.285 176.600 0.014 0.000 0.991 241 E CA 1.787 58.177 56.400 -0.017 0.000 0.799 241 E CB -0.301 29.383 29.700 -0.027 0.000 0.748 241 E HN 0.429 nan 8.360 nan 0.000 0.449 242 A N 0.301 123.141 122.820 0.033 0.000 1.940 242 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 242 A C 2.324 179.969 177.584 0.102 0.000 1.176 242 A CA 1.531 53.625 52.037 0.094 0.000 0.631 242 A CB -0.720 18.413 19.000 0.221 0.000 0.814 242 A HN 0.347 nan 8.150 nan 0.000 0.446 243 L N -0.921 120.350 121.223 0.080 0.000 2.027 243 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 243 L C 2.546 179.534 176.870 0.198 0.000 1.074 243 L CA 1.033 55.953 54.840 0.134 0.000 0.745 243 L CB -0.524 41.527 42.059 -0.014 0.000 0.898 243 L HN 0.232 nan 8.230 nan 0.000 0.433 244 V N -0.269 119.697 119.914 0.087 0.000 2.287 244 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 244 V C 2.667 178.782 176.094 0.036 0.000 1.053 244 V CA 1.813 64.144 62.300 0.052 0.000 1.027 244 V CB -0.569 31.264 31.823 0.016 0.000 0.646 244 V HN 0.360 nan 8.190 nan 0.000 0.447 245 R N 0.419 120.941 120.500 0.036 0.000 2.105 245 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 245 R C 2.232 178.534 176.300 0.004 0.000 1.135 245 R CA 1.715 57.825 56.100 0.017 0.000 0.967 245 R CB -0.357 29.957 30.300 0.023 0.000 0.861 245 R HN 0.555 nan 8.270 nan 0.000 0.442 246 S N -1.432 114.290 115.700 0.037 0.000 2.593 246 S HA 0.223 4.693 4.470 -0.000 0.000 0.217 246 S C 0.695 175.185 174.600 -0.183 0.000 0.966 246 S CA 0.500 58.687 58.200 -0.021 0.000 0.914 246 S CB 1.144 64.399 63.200 0.091 0.000 0.776 246 S HN 0.587 nan 8.310 nan 0.000 0.523 247 G N 0.916 109.627 108.800 -0.149 0.000 2.427 247 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.193 247 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.193 247 G C -0.639 174.053 174.900 -0.346 0.000 1.086 247 G CA -0.746 44.214 45.100 -0.234 0.000 0.818 247 G HN 0.380 nan 8.290 nan 0.000 0.490 248 Y N -0.407 119.856 120.300 -0.062 0.000 2.409 248 Y HA 0.587 5.137 4.550 -0.001 0.000 0.343 248 Y C 0.552 176.398 175.900 -0.090 0.000 0.973 248 Y CA -1.101 56.952 58.100 -0.079 0.000 1.064 248 Y CB 1.742 40.158 38.460 -0.073 0.000 1.207 248 Y HN 0.167 nan 8.280 nan 0.000 0.452 249 K N 2.262 122.690 120.400 0.047 0.000 2.322 249 K HA 0.409 4.728 4.320 -0.000 0.000 0.283 249 K C -1.094 175.464 176.600 -0.070 0.000 1.042 249 K CA -0.273 55.995 56.287 -0.031 0.000 0.958 249 K CB 0.543 32.993 32.500 -0.084 0.000 0.984 249 K HN 0.502 nan 8.250 nan 0.000 0.473 250 V N 6.912 126.773 119.914 -0.088 0.000 2.353 250 V HA 0.144 4.264 4.120 -0.000 0.000 0.264 250 V C 1.200 177.173 176.094 -0.203 0.000 1.049 250 V CA -0.464 61.758 62.300 -0.131 0.000 0.896 250 V CB 0.916 32.693 31.823 -0.078 0.000 1.025 250 V HN 0.796 nan 8.190 nan 0.000 0.475 251 R N 2.305 122.580 120.500 -0.374 0.000 2.127 251 R HA 0.143 4.483 4.340 -0.000 0.000 0.217 251 R C 0.128 176.275 176.300 -0.254 0.000 1.074 251 R CA 0.534 56.315 56.100 -0.533 0.000 0.991 251 R CB 0.138 29.611 30.300 -1.377 0.000 0.895 251 R HN 0.802 nan 8.270 nan 0.000 0.450 252 D N -0.882 119.467 120.400 -0.085 0.000 2.836 252 D HA 0.285 4.925 4.640 -0.000 0.000 0.215 252 D C -2.034 174.342 176.300 0.128 0.000 1.255 252 D CA -0.516 53.554 54.000 0.117 0.000 0.822 252 D CB 1.222 42.234 40.800 0.354 0.000 1.656 252 D HN -0.158 nan 8.370 nan 0.000 0.511 253 L N 3.913 125.228 121.223 0.153 0.000 2.491 253 L HA 0.609 4.949 4.340 -0.000 0.000 0.267 253 L C -1.306 175.721 176.870 0.262 0.000 0.971 253 L CA -0.237 54.712 54.840 0.182 0.000 0.857 253 L CB 1.148 43.264 42.059 0.094 0.000 1.226 253 L HN 0.571 nan 8.230 nan 0.000 0.408 254 R N 2.033 122.777 120.500 0.408 0.000 2.854 254 R HA 0.914 5.253 4.340 -0.000 0.000 0.271 254 R C -1.185 175.472 176.300 0.595 0.000 0.994 254 R CA -0.805 55.572 56.100 0.462 0.000 0.945 254 R CB 1.941 32.535 30.300 0.490 0.000 1.194 254 R HN 0.422 nan 8.270 nan 0.000 0.476 255 T N 1.381 116.206 114.554 0.451 0.000 2.861 255 T HA 0.312 4.662 4.350 -0.000 0.000 0.287 255 T C -1.860 172.832 174.700 -0.013 0.000 1.003 255 T CA -0.533 61.712 62.100 0.243 0.000 0.977 255 T CB 1.040 69.985 68.868 0.129 0.000 0.996 255 T HN 0.520 nan 8.240 nan 0.000 0.448 256 Y N 3.502 123.471 120.300 -0.552 0.000 2.328 256 Y HA 0.623 5.173 4.550 -0.000 0.000 0.336 256 Y C -0.841 174.807 175.900 -0.421 0.000 0.960 256 Y CA -1.279 56.309 58.100 -0.854 0.000 1.134 256 Y CB 0.598 37.964 38.460 -1.824 0.000 1.166 256 Y HN 0.567 nan 8.280 nan 0.000 0.464 257 I N 7.821 127.898 120.570 -0.822 0.000 2.337 257 I HA 0.129 4.298 4.170 -0.000 0.000 0.291 257 I C 0.005 175.665 176.117 -0.761 0.000 1.046 257 I CA -0.605 60.347 61.300 -0.580 0.000 1.324 257 I CB 0.877 38.661 38.000 -0.360 0.000 1.409 257 I HN 0.661 nan 8.210 nan 0.000 0.494 258 M N 10.182 129.522 119.600 -0.433 0.000 2.327 258 M HA 0.150 4.630 4.480 -0.000 0.000 0.353 258 M C -2.313 173.846 176.300 -0.236 0.000 1.539 258 M CA -1.109 54.027 55.300 -0.274 0.000 1.039 258 M CB -0.170 32.365 32.600 -0.108 0.000 1.967 258 M HN 0.188 nan 8.290 nan 0.000 0.459 259 P HA 0.164 nan 4.420 nan 0.000 0.271 259 P C -0.190 177.076 177.300 -0.057 0.000 1.218 259 P CA -0.037 63.012 63.100 -0.085 0.000 0.780 259 P CB 0.603 32.318 31.700 0.025 0.000 0.901 260 A N 3.126 125.954 122.820 0.013 0.000 1.915 260 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 260 A C 1.858 179.460 177.584 0.030 0.000 1.198 260 A CA 2.542 54.591 52.037 0.020 0.000 0.647 260 A CB -2.064 16.962 19.000 0.044 0.000 0.825 260 A HN 0.860 nan 8.150 nan 0.000 0.456 261 H N -1.857 117.199 119.070 -0.025 0.000 2.555 261 H HA 0.333 4.889 4.556 -0.000 0.000 0.269 261 H C 1.253 176.569 175.328 -0.020 0.000 0.988 261 H CA 0.926 56.963 56.048 -0.018 0.000 1.178 261 H CB -0.248 29.505 29.762 -0.014 0.000 1.373 261 H HN 0.386 nan 8.280 nan 0.000 0.588 262 L N 0.198 121.124 121.223 -0.496 0.000 2.607 262 L HA 0.135 4.475 4.340 -0.000 0.000 0.228 262 L C 0.303 177.060 176.870 -0.187 0.000 1.123 262 L CA 0.086 54.705 54.840 -0.369 0.000 0.890 262 L CB 0.156 42.004 42.059 -0.353 0.000 1.103 262 L HN 0.329 nan 8.230 nan 0.000 0.468 263 Q N 0.504 120.226 119.800 -0.130 0.000 2.472 263 Q HA 0.059 4.399 4.340 -0.000 0.000 0.227 263 Q C 0.911 176.879 176.000 -0.054 0.000 1.156 263 Q CA -0.080 55.670 55.803 -0.088 0.000 0.924 263 Q CB 0.526 29.227 28.738 -0.062 0.000 1.354 263 Q HN 0.186 nan 8.270 nan 0.000 0.525 264 T N -2.322 112.194 114.554 -0.063 0.000 3.054 264 T HA 0.298 4.648 4.350 -0.000 0.000 0.255 264 T C 1.237 175.946 174.700 0.015 0.000 1.035 264 T CA 0.226 62.309 62.100 -0.029 0.000 0.941 264 T CB 0.532 69.369 68.868 -0.051 0.000 1.026 264 T HN 0.678 nan 8.240 nan 0.000 0.533 265 G N 1.324 110.144 108.800 0.033 0.000 2.176 265 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.253 265 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.253 265 G C 0.902 175.924 174.900 0.204 0.000 0.979 265 G CA 0.471 45.668 45.100 0.161 0.000 0.641 265 G HN 1.259 nan 8.290 nan 0.000 0.530 266 V N -1.679 118.260 119.914 0.041 0.000 3.306 266 V HA 0.461 4.580 4.120 -0.000 0.000 0.264 266 V C 0.598 176.623 176.094 -0.116 0.000 1.149 266 V CA 1.570 63.899 62.300 0.048 0.000 1.143 266 V CB -0.461 31.348 31.823 -0.024 0.000 0.767 266 V HN 0.900 nan 8.190 nan 0.000 0.476 267 D N -0.769 119.341 120.400 -0.483 0.000 2.865 267 D HA 0.207 4.847 4.640 -0.000 0.000 0.343 267 D C -0.641 175.019 176.300 -1.066 0.000 1.372 267 D CA 0.201 53.546 54.000 -1.091 0.000 0.862 267 D CB 0.072 40.592 40.800 -0.468 0.000 1.425 267 D HN 0.136 nan 8.370 nan 0.000 0.501 268 D N -0.290 119.503 120.400 -1.011 0.000 2.571 268 D HA 0.150 4.790 4.640 -0.000 0.000 0.239 268 D C 0.104 176.258 176.300 -0.244 0.000 1.267 268 D CA -0.370 53.351 54.000 -0.466 0.000 0.823 268 D CB -0.096 40.544 40.800 -0.266 0.000 1.056 268 D HN 0.267 nan 8.370 nan 0.000 0.494 269 V N 1.213 120.987 119.914 -0.232 0.000 2.814 269 V HA -0.046 4.074 4.120 -0.000 0.000 0.307 269 V C 0.822 176.872 176.094 -0.072 0.000 1.089 269 V CA 0.637 62.877 62.300 -0.100 0.000 1.212 269 V CB 0.883 32.668 31.823 -0.064 0.000 0.912 269 V HN 0.104 nan 8.190 nan 0.000 0.497 270 K N 4.518 124.896 120.400 -0.036 0.000 2.412 270 K HA 0.394 4.713 4.320 -0.000 0.000 0.202 270 K C 0.338 176.903 176.600 -0.058 0.000 1.102 270 K CA 0.821 57.080 56.287 -0.048 0.000 1.027 270 K CB 1.249 33.728 32.500 -0.034 0.000 0.931 270 K HN 0.877 nan 8.250 nan 0.000 0.557 271 G N 0.062 108.853 108.800 -0.015 0.000 2.488 271 G HA2 0.475 4.434 3.960 -0.000 0.000 0.301 271 G HA3 0.475 4.434 3.960 -0.000 0.000 0.301 271 G C -1.746 173.206 174.900 0.086 0.000 1.339 271 G CA -0.488 44.603 45.100 -0.015 0.000 0.803 271 G HN -0.156 nan 8.290 nan 0.000 0.482 272 V N 0.160 120.126 119.914 0.087 0.000 2.888 272 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 272 V C -1.088 175.107 176.094 0.169 0.000 1.114 272 V CA -0.725 61.653 62.300 0.129 0.000 0.940 272 V CB 1.645 33.556 31.823 0.147 0.000 1.021 272 V HN 1.056 nan 8.190 nan 0.000 0.426 273 F N 2.889 122.951 119.950 0.186 0.000 2.546 273 F HA 0.903 5.430 4.527 -0.001 0.000 0.320 273 F C -1.347 174.686 175.800 0.389 0.000 1.076 273 F CA -1.419 56.743 58.000 0.270 0.000 0.928 273 F CB 1.633 40.704 39.000 0.119 0.000 1.189 273 F HN 0.410 nan 8.300 nan 0.000 0.465 274 F N 2.843 123.050 119.950 0.428 0.000 2.518 274 F HA 0.829 5.356 4.527 -0.001 0.000 0.323 274 F C -1.343 174.606 175.800 0.248 0.000 1.129 274 F CA -1.049 57.060 58.000 0.182 0.000 0.920 274 F CB 1.548 40.551 39.000 0.005 0.000 1.160 274 F HN 0.934 nan 8.300 nan 0.000 0.440 275 A N 5.647 128.072 122.820 -0.658 0.000 2.319 275 A HA 0.540 4.860 4.320 -0.000 0.000 0.310 275 A C -2.288 174.908 177.584 -0.647 0.000 1.152 275 A CA -0.439 51.345 52.037 -0.422 0.000 0.783 275 A CB 0.459 19.414 19.000 -0.075 0.000 1.184 275 A HN 0.825 nan 8.150 nan 0.000 0.474 276 W N 3.512 124.476 121.300 -0.562 0.000 2.314 276 W HA 0.679 5.338 4.660 -0.001 0.000 0.310 276 W C -0.552 175.862 176.519 -0.175 0.000 1.075 276 W CA -1.197 55.950 57.345 -0.331 0.000 1.253 276 W CB 1.001 30.385 29.460 -0.127 0.000 1.238 276 W HN 0.960 nan 8.180 nan 0.000 0.440 277 A N 5.648 128.476 122.820 0.013 0.000 2.422 277 A HA 0.575 4.894 4.320 -0.000 0.000 0.302 277 A C -1.406 176.178 177.584 -0.001 0.000 1.041 277 A CA -0.744 51.194 52.037 -0.165 0.000 0.708 277 A CB 1.753 20.516 19.000 -0.394 0.000 1.257 277 A HN 0.624 nan 8.150 nan 0.000 0.414 278 Q N 1.835 121.628 119.800 -0.011 0.000 2.322 278 Q HA 0.404 4.744 4.340 -0.000 0.000 0.265 278 Q C -0.463 175.605 176.000 0.114 0.000 0.985 278 Q CA -0.618 55.151 55.803 -0.056 0.000 0.849 278 Q CB 1.144 29.696 28.738 -0.309 0.000 1.274 278 Q HN 0.691 nan 8.270 nan 0.000 0.449 279 K N 3.656 124.113 120.400 0.095 0.000 2.383 279 K HA 0.134 4.453 4.320 -0.000 0.000 0.286 279 K C -0.821 175.684 176.600 -0.159 0.000 1.051 279 K CA -0.387 55.806 56.287 -0.158 0.000 0.974 279 K CB 0.606 32.969 32.500 -0.228 0.000 0.968 279 K HN 0.483 nan 8.250 nan 0.000 0.475 280 V N 4.083 123.890 119.914 -0.179 0.000 2.557 280 V HA 0.194 4.314 4.120 -0.000 0.000 0.301 280 V C 0.991 177.019 176.094 -0.110 0.000 1.026 280 V CA 0.976 63.201 62.300 -0.124 0.000 1.137 280 V CB 0.452 32.208 31.823 -0.111 0.000 0.917 280 V HN 1.024 nan 8.190 nan 0.000 0.484 281 G N 0.000 108.753 108.800 -0.078 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925