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 2wlm_1_A DATA FIRST_RESID 20 DATA SEQUENCE SSNITRLGXX XXXWLDDHYH DLLTVSWPVF ITLITGLYLV TNALFALAYL DATA SEQUENCE ACGDVIENAR PGSFTDAFFF SVQTMATIGY GKLIPIGPLA NTLVTLEALC DATA SEQUENCE GMLGLAVAAS LIYARFTRPT AGVLFSSRMV ISDFEGKPTL MMRLANLRIE DATA SEQUENCE QIIEADVHLV LVRSEISQEG MVFRRFHDLT LTRSRSPIFS LSWTVMHPID DATA SEQUENCE HHSPIYGETD ETLRNSHSEF LVLFTGHHEA FAQNVHARHA YSCDEIIWGG DATA SEQUENCE HFVDVFTTLP DGRRALDLGK FHEIAQ 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.589 174.600 -0.019 0.000 1.055 20 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 20 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 21 S N 1.072 116.765 115.700 -0.011 0.000 2.112 21 S HA 0.739 5.207 4.470 -0.003 0.000 0.151 21 S C 0.207 174.803 174.600 -0.006 0.000 1.723 21 S CA 0.191 58.388 58.200 -0.005 0.000 1.263 21 S CB -0.810 62.392 63.200 0.003 0.000 1.194 21 S HN 1.876 nan 8.310 nan 0.000 0.419 22 N N 1.591 120.287 118.700 -0.008 0.000 2.492 22 N HA 0.761 5.499 4.740 -0.003 0.000 0.260 22 N C -0.001 175.505 175.510 -0.007 0.000 1.215 22 N CA 0.564 53.610 53.050 -0.007 0.000 0.923 22 N CB 0.355 38.838 38.487 -0.007 0.000 1.092 22 N HN 0.712 nan 8.380 nan 0.000 0.448 23 I N -0.966 119.600 120.570 -0.006 0.000 2.592 23 I HA 0.146 4.314 4.170 -0.003 0.000 0.311 23 I C -1.170 174.944 176.117 -0.006 0.000 2.025 23 I CA -0.579 60.718 61.300 -0.006 0.000 0.928 23 I CB 2.010 40.006 38.000 -0.006 0.000 1.500 23 I HN 0.537 nan 8.210 nan 0.000 0.662 24 T N 3.243 117.793 114.554 -0.006 0.000 2.842 24 T HA 0.421 4.769 4.350 -0.003 0.000 0.308 24 T C -0.360 174.336 174.700 -0.008 0.000 1.041 24 T CA -0.539 61.558 62.100 -0.006 0.000 0.964 24 T CB 0.537 69.402 68.868 -0.005 0.000 0.972 24 T HN 0.310 nan 8.240 nan 0.000 0.460 25 R N 2.994 123.489 120.500 -0.009 0.000 2.242 25 R HA 0.313 4.651 4.340 -0.003 0.000 0.334 25 R C -0.368 175.926 176.300 -0.011 0.000 1.071 25 R CA -0.330 55.763 56.100 -0.012 0.000 0.922 25 R CB 0.252 30.543 30.300 -0.015 0.000 1.023 25 R HN 0.538 nan 8.270 nan 0.000 0.458 26 L N 3.485 124.701 121.223 -0.011 0.000 2.288 26 L HA 0.545 4.883 4.340 -0.003 0.000 0.283 26 L C 0.702 177.565 176.870 -0.011 0.000 1.072 26 L CA -0.301 54.533 54.840 -0.010 0.000 0.862 26 L CB 0.937 42.991 42.059 -0.008 0.000 1.245 26 L HN 0.855 nan 8.230 nan 0.000 0.432 34 L N 1.397 122.646 121.223 0.044 0.000 2.766 34 L HA 0.176 4.514 4.340 -0.003 0.000 0.242 34 L C 1.675 178.589 176.870 0.074 0.000 1.136 34 L CA 0.775 55.651 54.840 0.061 0.000 0.933 34 L CB 0.315 42.393 42.059 0.031 0.000 1.241 34 L HN 0.316 nan 8.230 nan 0.000 0.522 35 D N 1.198 121.632 120.400 0.058 0.000 2.106 35 D HA -0.236 4.402 4.640 -0.003 0.000 0.191 35 D C 1.012 177.377 176.300 0.107 0.000 0.997 35 D CA 1.514 55.548 54.000 0.056 0.000 0.834 35 D CB 0.228 41.045 40.800 0.028 0.000 0.956 35 D HN 0.071 nan 8.370 nan 0.000 0.448 36 D N -0.920 119.548 120.400 0.113 0.000 3.163 36 D HA -0.009 4.629 4.640 -0.003 0.000 0.284 36 D C 1.432 177.859 176.300 0.211 0.000 1.368 36 D CA -0.205 53.877 54.000 0.136 0.000 0.895 36 D CB -0.343 40.459 40.800 0.003 0.000 1.061 36 D HN 0.385 nan 8.370 nan 0.000 0.496 37 H N -0.120 119.020 119.070 0.116 0.000 2.319 37 H HA -0.243 4.311 4.556 -0.003 0.000 0.297 37 H C 1.334 176.768 175.328 0.176 0.000 1.097 37 H CA 1.276 57.402 56.048 0.131 0.000 1.285 37 H CB -0.807 29.024 29.762 0.116 0.000 1.368 37 H HN 0.348 nan 8.280 nan 0.000 0.495 38 Y N 2.235 122.090 120.300 -0.741 0.000 2.163 38 Y HA -0.190 4.359 4.550 -0.003 0.000 0.288 38 Y C 3.225 179.025 175.900 -0.166 0.000 1.136 38 Y CA 1.890 59.671 58.100 -0.531 0.000 1.147 38 Y CB -0.892 37.269 38.460 -0.498 0.000 0.987 38 Y HN 0.423 nan 8.280 nan 0.000 0.509 39 H N 0.231 119.153 119.070 -0.248 0.000 2.265 39 H HA -0.182 4.372 4.556 -0.003 0.000 0.295 39 H C 1.460 176.646 175.328 -0.236 0.000 1.084 39 H CA 2.296 58.189 56.048 -0.258 0.000 1.261 39 H CB -0.457 29.248 29.762 -0.096 0.000 1.360 39 H HN 0.342 nan 8.280 nan 0.000 0.487 40 D N 0.837 121.290 120.400 0.088 0.000 2.133 40 D HA -0.147 4.491 4.640 -0.003 0.000 0.195 40 D C 2.704 178.933 176.300 -0.118 0.000 0.997 40 D CA 0.977 55.002 54.000 0.041 0.000 0.840 40 D CB -0.481 40.394 40.800 0.125 0.000 0.947 40 D HN 0.392 nan 8.370 nan 0.000 0.452 41 L N 0.040 121.188 121.223 -0.125 0.000 2.093 41 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 41 L C 2.353 179.045 176.870 -0.296 0.000 1.085 41 L CA 0.609 55.397 54.840 -0.086 0.000 0.755 41 L CB -0.173 41.896 42.059 0.017 0.000 0.904 41 L HN 0.056 nan 8.230 nan 0.000 0.435 42 L N -1.446 119.491 121.223 -0.477 0.000 2.418 42 L HA -0.055 4.283 4.340 -0.003 0.000 0.218 42 L C 2.118 178.666 176.870 -0.537 0.000 1.125 42 L CA 0.692 55.190 54.840 -0.570 0.000 0.835 42 L CB -0.439 41.246 42.059 -0.624 0.000 0.953 42 L HN 0.205 nan 8.230 nan 0.000 0.454 43 T N -0.982 113.272 114.554 -0.500 0.000 3.044 43 T HA 0.084 4.432 4.350 -0.003 0.000 0.255 43 T C 0.971 175.495 174.700 -0.293 0.000 1.073 43 T CA -0.020 61.817 62.100 -0.437 0.000 1.125 43 T CB 0.308 68.845 68.868 -0.552 0.000 0.908 43 T HN -0.115 nan 8.240 nan 0.000 0.480 44 V N 3.442 123.206 119.914 -0.249 0.000 2.999 44 V HA 0.145 4.263 4.120 -0.003 0.000 0.307 44 V C 0.839 176.809 176.094 -0.207 0.000 1.084 44 V CA -0.531 61.678 62.300 -0.151 0.000 1.155 44 V CB 0.957 32.749 31.823 -0.051 0.000 0.975 44 V HN 0.580 nan 8.190 nan 0.000 0.490 45 S N 2.729 118.370 115.700 -0.098 0.000 2.576 45 S HA 0.071 4.539 4.470 -0.003 0.000 0.276 45 S C 0.609 175.214 174.600 0.009 0.000 1.339 45 S CA -0.286 57.877 58.200 -0.063 0.000 1.039 45 S CB 0.192 63.408 63.200 0.026 0.000 0.902 45 S HN 0.647 nan 8.310 nan 0.000 0.516 46 W N 2.135 123.473 121.300 0.062 0.000 2.302 46 W HA -0.043 4.615 4.660 -0.003 0.000 0.320 46 W C -0.874 175.740 176.519 0.158 0.000 1.241 46 W CA 1.775 59.196 57.345 0.126 0.000 1.264 46 W CB -1.878 27.636 29.460 0.090 0.000 1.154 46 W HN 0.613 nan 8.180 nan 0.000 0.483 47 P HA -0.266 nan 4.420 nan 0.000 0.214 47 P C 1.642 179.049 177.300 0.179 0.000 1.172 47 P CA 2.520 65.746 63.100 0.211 0.000 0.925 47 P CB -0.477 31.310 31.700 0.145 0.000 0.793 48 V N -1.013 118.988 119.914 0.145 0.000 2.255 48 V HA -0.273 3.845 4.120 -0.003 0.000 0.247 48 V C 2.276 178.449 176.094 0.131 0.000 1.051 48 V CA 2.101 64.466 62.300 0.109 0.000 1.018 48 V CB -1.471 30.398 31.823 0.076 0.000 0.641 48 V HN 0.005 nan 8.190 nan 0.000 0.445 49 F N 0.846 120.805 119.950 0.014 0.000 2.091 49 F HA -0.252 4.273 4.527 -0.003 0.000 0.299 49 F C 2.140 177.991 175.800 0.085 0.000 1.103 49 F CA 1.984 59.987 58.000 0.005 0.000 1.228 49 F CB -0.373 38.567 39.000 -0.100 0.000 0.984 49 F HN 0.087 nan 8.300 nan 0.000 0.477 50 I N -0.456 120.176 120.570 0.103 0.000 2.226 50 I HA -0.330 3.839 4.170 -0.003 0.000 0.245 50 I C 2.265 178.351 176.117 -0.051 0.000 1.100 50 I CA 1.704 62.999 61.300 -0.008 0.000 1.374 50 I CB -1.181 36.912 38.000 0.154 0.000 1.057 50 I HN 0.171 nan 8.210 nan 0.000 0.413 51 T N 1.730 116.293 114.554 0.015 0.000 2.607 51 T HA -0.188 4.160 4.350 -0.003 0.000 0.267 51 T C 2.006 176.699 174.700 -0.011 0.000 1.049 51 T CA 1.451 63.563 62.100 0.019 0.000 1.162 51 T CB -0.485 68.408 68.868 0.041 0.000 0.863 51 T HN 0.232 nan 8.240 nan 0.000 0.424 52 L N 0.235 121.433 121.223 -0.040 0.000 1.997 52 L HA -0.162 4.176 4.340 -0.003 0.000 0.216 52 L C 2.580 179.404 176.870 -0.077 0.000 1.074 52 L CA 1.546 56.357 54.840 -0.048 0.000 0.763 52 L CB -0.646 41.378 42.059 -0.058 0.000 0.890 52 L HN 0.303 nan 8.230 nan 0.000 0.434 53 I N -0.678 119.771 120.570 -0.202 0.000 2.099 53 I HA -0.342 3.826 4.170 -0.003 0.000 0.239 53 I C 2.546 178.649 176.117 -0.023 0.000 1.066 53 I CA 1.964 63.155 61.300 -0.181 0.000 1.324 53 I CB -0.642 37.145 38.000 -0.356 0.000 1.037 53 I HN 0.358 nan 8.210 nan 0.000 0.401 54 T N 0.625 115.179 114.554 -0.001 0.000 2.597 54 T HA -0.222 4.126 4.350 -0.003 0.000 0.267 54 T C 1.889 176.684 174.700 0.159 0.000 1.053 54 T CA 1.730 63.904 62.100 0.123 0.000 1.165 54 T CB -1.193 67.733 68.868 0.096 0.000 0.863 54 T HN 0.608 nan 8.240 nan 0.000 0.427 55 G N 2.042 110.894 108.800 0.087 0.000 2.631 55 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.219 55 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.219 55 G C 1.506 176.463 174.900 0.095 0.000 1.214 55 G CA 1.302 46.448 45.100 0.078 0.000 0.785 55 G HN 0.415 nan 8.290 nan 0.000 0.596 56 L N -0.241 121.034 121.223 0.086 0.000 2.021 56 L HA -0.171 4.168 4.340 -0.003 0.000 0.215 56 L C 2.469 179.430 176.870 0.152 0.000 1.074 56 L CA 2.226 57.126 54.840 0.099 0.000 0.760 56 L CB -1.211 40.893 42.059 0.074 0.000 0.889 56 L HN 0.388 nan 8.230 nan 0.000 0.433 57 Y N -0.133 120.181 120.300 0.024 0.000 2.030 57 Y HA -0.282 4.266 4.550 -0.003 0.000 0.274 57 Y C 2.370 178.312 175.900 0.070 0.000 1.153 57 Y CA 2.273 60.388 58.100 0.025 0.000 1.115 57 Y CB -0.778 37.686 38.460 0.006 0.000 0.969 57 Y HN 0.215 nan 8.280 nan 0.000 0.488 58 L N -1.073 120.132 121.223 -0.031 0.000 1.971 58 L HA -0.290 4.048 4.340 -0.003 0.000 0.215 58 L C 2.428 179.369 176.870 0.118 0.000 1.072 58 L CA 1.723 56.567 54.840 0.006 0.000 0.758 58 L CB -1.423 40.690 42.059 0.089 0.000 0.889 58 L HN 0.147 nan 8.230 nan 0.000 0.433 59 V N 0.513 120.491 119.914 0.105 0.000 2.223 59 V HA -0.420 3.698 4.120 -0.003 0.000 0.253 59 V C 2.839 179.016 176.094 0.138 0.000 1.061 59 V CA 2.990 65.358 62.300 0.114 0.000 1.035 59 V CB -1.342 30.532 31.823 0.084 0.000 0.653 59 V HN 0.782 nan 8.190 nan 0.000 0.454 60 T N -1.434 113.193 114.554 0.122 0.000 2.699 60 T HA -0.284 4.064 4.350 -0.003 0.000 0.268 60 T C 1.740 176.572 174.700 0.219 0.000 1.036 60 T CA 2.002 64.204 62.100 0.170 0.000 1.147 60 T CB -0.641 68.335 68.868 0.179 0.000 0.862 60 T HN 0.479 nan 8.240 nan 0.000 0.446 61 N N 1.951 120.689 118.700 0.064 0.000 2.120 61 N HA -0.026 4.712 4.740 -0.003 0.000 0.188 61 N C 2.366 177.981 175.510 0.175 0.000 1.024 61 N CA 1.573 54.588 53.050 -0.058 0.000 0.852 61 N CB -0.717 37.430 38.487 -0.567 0.000 1.003 61 N HN 0.657 nan 8.380 nan 0.000 0.424 62 A N 1.856 124.914 122.820 0.396 0.000 1.865 62 A HA -0.126 4.193 4.320 -0.003 0.000 0.217 62 A C 2.460 180.293 177.584 0.416 0.000 1.191 62 A CA 1.088 53.478 52.037 0.588 0.000 0.623 62 A CB -0.947 18.360 19.000 0.512 0.000 0.826 62 A HN 0.217 nan 8.150 nan 0.000 0.444 63 L N -2.218 119.156 121.223 0.251 0.000 1.997 63 L HA -0.253 4.085 4.340 -0.003 0.000 0.216 63 L C 2.580 179.499 176.870 0.081 0.000 1.074 63 L CA 1.951 56.864 54.840 0.122 0.000 0.763 63 L CB -0.661 41.423 42.059 0.042 0.000 0.890 63 L HN 0.423 nan 8.230 nan 0.000 0.434 64 F N -0.301 119.680 119.950 0.052 0.000 2.095 64 F HA -0.282 4.243 4.527 -0.003 0.000 0.298 64 F C 2.587 178.445 175.800 0.097 0.000 1.104 64 F CA 1.432 59.430 58.000 -0.003 0.000 1.232 64 F CB -0.630 38.365 39.000 -0.007 0.000 0.987 64 F HN 0.051 nan 8.300 nan 0.000 0.475 65 A N 0.125 123.184 122.820 0.397 0.000 1.884 65 A HA -0.255 4.063 4.320 -0.003 0.000 0.219 65 A C 2.070 179.875 177.584 0.369 0.000 1.197 65 A CA 2.039 54.310 52.037 0.391 0.000 0.637 65 A CB -1.214 17.869 19.000 0.139 0.000 0.827 65 A HN 0.284 nan 8.150 nan 0.000 0.450 66 L N -0.427 120.999 121.223 0.338 0.000 2.013 66 L HA -0.223 4.115 4.340 -0.003 0.000 0.212 66 L C 3.060 179.994 176.870 0.107 0.000 1.073 66 L CA 2.138 57.112 54.840 0.224 0.000 0.753 66 L CB -1.150 40.997 42.059 0.147 0.000 0.890 66 L HN 0.444 nan 8.230 nan 0.000 0.432 67 A N -1.575 121.243 122.820 -0.004 0.000 1.892 67 A HA -0.288 4.030 4.320 -0.003 0.000 0.218 67 A C 2.250 179.786 177.584 -0.079 0.000 1.188 67 A CA 2.040 53.995 52.037 -0.136 0.000 0.631 67 A CB -1.040 17.745 19.000 -0.359 0.000 0.822 67 A HN 0.465 nan 8.150 nan 0.000 0.447 68 Y N -0.170 120.206 120.300 0.127 0.000 2.089 68 Y HA -0.183 4.365 4.550 -0.003 0.000 0.282 68 Y C 2.407 178.361 175.900 0.089 0.000 1.139 68 Y CA 1.461 59.638 58.100 0.128 0.000 1.123 68 Y CB -0.431 38.137 38.460 0.180 0.000 0.980 68 Y HN 0.158 nan 8.280 nan 0.000 0.493 69 L N -0.413 120.973 121.223 0.272 0.000 2.021 69 L HA -0.363 3.975 4.340 -0.003 0.000 0.215 69 L C 2.747 179.689 176.870 0.119 0.000 1.074 69 L CA 1.245 56.191 54.840 0.178 0.000 0.760 69 L CB -1.118 41.056 42.059 0.191 0.000 0.889 69 L HN 0.319 nan 8.230 nan 0.000 0.433 70 A N -0.582 122.296 122.820 0.096 0.000 1.927 70 A HA -0.293 4.025 4.320 -0.003 0.000 0.220 70 A C 2.401 180.013 177.584 0.047 0.000 1.185 70 A CA 2.281 54.349 52.037 0.051 0.000 0.639 70 A CB -1.245 17.765 19.000 0.017 0.000 0.820 70 A HN 0.601 nan 8.150 nan 0.000 0.451 71 C N -1.866 117.472 119.300 0.062 0.000 2.440 71 C HA 0.386 4.844 4.460 -0.003 0.000 0.278 71 C C 1.579 176.606 174.990 0.061 0.000 1.295 71 C CA 0.520 59.574 59.018 0.061 0.000 1.738 71 C CB -1.622 26.169 27.740 0.086 0.000 1.987 71 C HN 1.502 nan 8.230 nan 0.000 0.492 72 G N 1.115 109.961 108.800 0.076 0.000 3.436 72 G HA2 0.093 4.051 3.960 -0.003 0.000 0.685 72 G HA3 0.093 4.051 3.960 -0.003 0.000 0.685 72 G C -0.579 174.348 174.900 0.045 0.000 1.039 72 G CA -0.160 44.976 45.100 0.059 0.000 0.879 72 G HN 0.417 nan 8.290 nan 0.000 0.478 73 D N -0.865 119.557 120.400 0.037 0.000 2.689 73 D HA -0.202 4.436 4.640 -0.003 0.000 0.237 73 D C 1.538 177.832 176.300 -0.010 0.000 1.148 73 D CA 1.758 55.761 54.000 0.006 0.000 0.656 73 D CB -1.420 39.383 40.800 0.006 0.000 1.050 73 D HN 1.570 nan 8.370 nan 0.000 0.426 74 V N -2.211 117.697 119.914 -0.010 0.000 3.376 74 V HA 0.331 4.450 4.120 -0.003 0.000 0.313 74 V C 0.904 176.918 176.094 -0.135 0.000 1.393 74 V CA -0.208 62.080 62.300 -0.021 0.000 1.125 74 V CB 0.003 31.866 31.823 0.067 0.000 1.037 74 V HN 0.219 nan 8.190 nan 0.000 0.440 75 I N 0.999 121.435 120.570 -0.223 0.000 2.418 75 I HA 0.459 4.627 4.170 -0.003 0.000 0.287 75 I C 0.115 176.066 176.117 -0.276 0.000 1.008 75 I CA -0.705 60.343 61.300 -0.420 0.000 1.104 75 I CB 1.965 39.509 38.000 -0.760 0.000 1.264 75 I HN 0.004 nan 8.210 nan 0.000 0.438 76 E N 6.109 126.168 120.200 -0.234 0.000 2.534 76 E HA -0.096 4.252 4.350 -0.003 0.000 0.264 76 E C 0.434 176.955 176.600 -0.131 0.000 0.981 76 E CA 0.960 57.276 56.400 -0.140 0.000 0.948 76 E CB 0.156 29.794 29.700 -0.102 0.000 0.934 76 E HN 0.537 nan 8.360 nan 0.000 0.459 77 N N 0.552 119.203 118.700 -0.081 0.000 2.693 77 N HA -0.252 4.486 4.740 -0.003 0.000 0.249 77 N C -1.301 174.173 175.510 -0.059 0.000 1.119 77 N CA 1.047 54.062 53.050 -0.058 0.000 0.717 77 N CB -1.212 37.248 38.487 -0.045 0.000 1.071 77 N HN 0.443 nan 8.380 nan 0.000 0.555 78 A N 0.651 123.425 122.820 -0.077 0.000 2.276 78 A HA 0.492 4.810 4.320 -0.003 0.000 0.316 78 A C 0.599 178.169 177.584 -0.024 0.000 1.229 78 A CA -0.558 51.445 52.037 -0.057 0.000 0.851 78 A CB 0.823 19.760 19.000 -0.105 0.000 1.165 78 A HN 0.215 nan 8.150 nan 0.000 0.513 79 R N 2.427 122.929 120.500 0.002 0.000 2.504 79 R HA 0.099 4.437 4.340 -0.003 0.000 0.291 79 R C -2.388 173.925 176.300 0.021 0.000 0.974 79 R CA -0.856 55.253 56.100 0.015 0.000 1.077 79 R CB -0.275 30.044 30.300 0.031 0.000 0.926 79 R HN 0.442 nan 8.270 nan 0.000 0.407 80 P HA -0.081 nan 4.420 nan 0.000 0.262 80 P C 0.384 177.708 177.300 0.040 0.000 1.182 80 P CA 0.822 63.935 63.100 0.022 0.000 0.761 80 P CB 0.500 32.210 31.700 0.017 0.000 0.795 81 G N 2.461 111.292 108.800 0.051 0.000 2.390 81 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.299 81 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.299 81 G C 0.174 175.132 174.900 0.097 0.000 1.002 81 G CA 0.480 45.624 45.100 0.073 0.000 0.979 81 G HN 0.783 nan 8.290 nan 0.000 0.513 82 S N -0.965 114.798 115.700 0.105 0.000 2.456 82 S HA 0.613 5.082 4.470 -0.003 0.000 0.316 82 S C 0.856 175.568 174.600 0.186 0.000 1.089 82 S CA -0.100 58.182 58.200 0.137 0.000 1.101 82 S CB 1.464 64.727 63.200 0.106 0.000 0.995 82 S HN 0.855 nan 8.310 nan 0.000 0.468 83 F N 4.750 124.749 119.950 0.082 0.000 2.134 83 F HA -0.039 4.486 4.527 -0.003 0.000 0.299 83 F C 2.163 178.049 175.800 0.142 0.000 1.097 83 F CA 2.319 60.379 58.000 0.101 0.000 1.264 83 F CB -1.004 38.026 39.000 0.052 0.000 1.001 83 F HN 0.690 nan 8.300 nan 0.000 0.479 84 T N 0.553 115.163 114.554 0.093 0.000 2.570 84 T HA -0.273 4.075 4.350 -0.003 0.000 0.266 84 T C 1.398 176.202 174.700 0.174 0.000 1.071 84 T CA 1.973 64.119 62.100 0.077 0.000 1.172 84 T CB -0.728 68.287 68.868 0.245 0.000 0.864 84 T HN 0.247 nan 8.240 nan 0.000 0.421 85 D N 1.448 121.963 120.400 0.191 0.000 2.126 85 D HA -0.120 4.518 4.640 -0.003 0.000 0.190 85 D C 2.345 178.733 176.300 0.146 0.000 1.001 85 D CA 1.554 55.664 54.000 0.183 0.000 0.841 85 D CB -0.705 40.152 40.800 0.094 0.000 0.949 85 D HN 0.445 nan 8.370 nan 0.000 0.446 86 A N 0.040 122.896 122.820 0.060 0.000 1.883 86 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 86 A C 2.157 179.759 177.584 0.030 0.000 1.186 86 A CA 1.464 53.542 52.037 0.068 0.000 0.624 86 A CB -1.129 17.931 19.000 0.100 0.000 0.822 86 A HN 0.290 nan 8.150 nan 0.000 0.444 87 F N -0.319 119.387 119.950 -0.407 0.000 2.046 87 F HA -0.212 4.313 4.527 -0.003 0.000 0.297 87 F C 2.020 177.633 175.800 -0.312 0.000 1.123 87 F CA 2.106 59.782 58.000 -0.540 0.000 1.199 87 F CB -0.564 37.835 39.000 -1.001 0.000 0.972 87 F HN 0.225 nan 8.300 nan 0.000 0.474 88 F N -0.734 119.211 119.950 -0.008 0.000 2.126 88 F HA -0.224 4.301 4.527 -0.003 0.000 0.299 88 F C 2.310 178.053 175.800 -0.095 0.000 1.096 88 F CA 1.514 59.480 58.000 -0.056 0.000 1.255 88 F CB -0.904 38.157 39.000 0.102 0.000 0.997 88 F HN 0.135 nan 8.300 nan 0.000 0.479 89 F N 0.633 120.589 119.950 0.009 0.000 2.095 89 F HA -0.284 4.242 4.527 -0.003 0.000 0.298 89 F C 2.692 178.386 175.800 -0.176 0.000 1.104 89 F CA 1.658 59.602 58.000 -0.094 0.000 1.232 89 F CB -1.087 37.807 39.000 -0.176 0.000 0.987 89 F HN -0.043 nan 8.300 nan 0.000 0.475 90 S N 0.013 115.503 115.700 -0.348 0.000 2.370 90 S HA -0.189 4.279 4.470 -0.003 0.000 0.226 90 S C 2.316 176.612 174.600 -0.507 0.000 1.033 90 S CA 2.134 60.084 58.200 -0.418 0.000 1.011 90 S CB -1.243 61.846 63.200 -0.184 0.000 0.852 90 S HN 0.476 nan 8.310 nan 0.000 0.457 91 V N 0.853 120.453 119.914 -0.525 0.000 2.270 91 V HA -0.154 3.964 4.120 -0.003 0.000 0.245 91 V C 2.355 178.277 176.094 -0.286 0.000 1.043 91 V CA 2.038 64.094 62.300 -0.407 0.000 1.014 91 V CB -1.465 30.127 31.823 -0.386 0.000 0.645 91 V HN 0.627 nan 8.190 nan 0.000 0.447 92 Q N 0.092 119.734 119.800 -0.263 0.000 2.197 92 Q HA -0.208 4.130 4.340 -0.003 0.000 0.207 92 Q C 2.350 178.139 176.000 -0.352 0.000 0.984 92 Q CA 2.221 57.861 55.803 -0.270 0.000 0.869 92 Q CB -0.666 27.970 28.738 -0.170 0.000 0.906 92 Q HN 0.725 nan 8.270 nan 0.000 0.426 93 T N 0.599 114.844 114.554 -0.516 0.000 2.809 93 T HA -0.022 4.326 4.350 -0.003 0.000 0.260 93 T C 1.669 176.161 174.700 -0.347 0.000 1.039 93 T CA 0.747 62.543 62.100 -0.507 0.000 1.141 93 T CB -0.048 68.347 68.868 -0.788 0.000 0.869 93 T HN 0.251 nan 8.240 nan 0.000 0.437 94 M N 0.376 119.764 119.600 -0.353 0.000 2.254 94 M HA 0.128 4.606 4.480 -0.003 0.000 0.265 94 M C 2.007 178.205 176.300 -0.170 0.000 1.066 94 M CA 1.361 56.494 55.300 -0.279 0.000 1.123 94 M CB -0.148 32.266 32.600 -0.311 0.000 1.388 94 M HN 0.283 nan 8.290 nan 0.000 0.425 95 A N 0.094 122.825 122.820 -0.148 0.000 2.238 95 A HA 0.057 4.375 4.320 -0.003 0.000 0.208 95 A C 1.157 178.658 177.584 -0.139 0.000 1.177 95 A CA 1.150 53.122 52.037 -0.108 0.000 0.804 95 A CB -0.955 18.000 19.000 -0.075 0.000 0.823 95 A HN 0.793 nan 8.150 nan 0.000 0.482 96 T N -2.706 111.746 114.554 -0.171 0.000 4.146 96 T HA -0.240 4.108 4.350 -0.003 0.000 0.336 96 T C 0.784 175.378 174.700 -0.177 0.000 0.762 96 T CA 1.398 63.402 62.100 -0.161 0.000 1.914 96 T CB -2.938 65.860 68.868 -0.117 0.000 1.897 96 T HN 0.541 nan 8.240 nan 0.000 0.862 97 I N 0.831 121.256 120.570 -0.243 0.000 2.315 97 I HA 0.189 4.357 4.170 -0.003 0.000 0.248 97 I C 2.350 178.276 176.117 -0.318 0.000 1.117 97 I CA 0.707 61.804 61.300 -0.339 0.000 1.404 97 I CB -0.987 36.666 38.000 -0.579 0.000 1.071 97 I HN 0.806 nan 8.210 nan 0.000 0.419 98 G N 0.879 109.518 108.800 -0.267 0.000 2.386 98 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.295 98 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.295 98 G C 0.382 175.254 174.900 -0.047 0.000 0.979 98 G CA 0.403 45.424 45.100 -0.132 0.000 1.193 98 G HN 0.433 nan 8.290 nan 0.000 0.508 99 Y N -0.323 119.977 120.300 0.000 0.000 2.040 99 Y HA -0.018 4.530 4.550 -0.003 0.000 0.275 99 Y C 2.730 178.638 175.900 0.014 0.000 1.171 99 Y CA 1.751 59.854 58.100 0.006 0.000 1.123 99 Y CB 0.079 38.543 38.460 0.006 0.000 0.963 99 Y HN 1.063 nan 8.280 nan 0.000 0.493 100 G N -2.225 106.701 108.800 0.210 0.000 2.318 100 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.172 100 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.172 100 G C 1.077 176.029 174.900 0.087 0.000 1.002 100 G CA 0.143 45.317 45.100 0.123 0.000 0.697 100 G HN 0.075 nan 8.290 nan 0.000 0.483 101 K N 0.274 120.729 120.400 0.092 0.000 1.975 101 K HA 0.200 4.518 4.320 -0.003 0.000 0.210 101 K C 1.417 178.031 176.600 0.023 0.000 1.041 101 K CA 0.670 56.980 56.287 0.038 0.000 0.942 101 K CB -0.610 31.902 32.500 0.019 0.000 0.729 101 K HN 0.484 nan 8.250 nan 0.000 0.439 102 L N 2.434 123.691 121.223 0.057 0.000 2.360 102 L HA 0.276 4.615 4.340 -0.003 0.000 0.276 102 L C 0.218 177.080 176.870 -0.014 0.000 1.121 102 L CA 0.018 54.830 54.840 -0.047 0.000 0.845 102 L CB 0.174 42.254 42.059 0.035 0.000 1.143 102 L HN 0.076 nan 8.230 nan 0.000 0.452 103 I N 3.742 124.189 120.570 -0.205 0.000 2.894 103 I HA 0.420 4.588 4.170 -0.003 0.000 0.302 103 I C -2.357 173.627 176.117 -0.221 0.000 1.188 103 I CA -2.190 59.066 61.300 -0.072 0.000 1.014 103 I CB 2.873 40.863 38.000 -0.017 0.000 1.242 103 I HN 0.390 nan 8.210 nan 0.000 0.430 104 P HA 0.282 nan 4.420 nan 0.000 0.272 104 P C -0.980 176.303 177.300 -0.029 0.000 1.223 104 P CA 0.162 63.246 63.100 -0.027 0.000 0.784 104 P CB 1.061 32.842 31.700 0.134 0.000 0.923 105 I N 0.708 121.268 120.570 -0.017 0.000 2.500 105 I HA 0.505 4.674 4.170 -0.003 0.000 0.286 105 I C 0.394 176.527 176.117 0.027 0.000 1.063 105 I CA -0.216 61.082 61.300 -0.004 0.000 1.062 105 I CB 1.598 39.581 38.000 -0.028 0.000 1.223 105 I HN 0.670 nan 8.210 nan 0.000 0.435 106 G N 6.650 115.469 108.800 0.032 0.000 2.781 106 G HA2 -0.140 3.819 3.960 -0.003 0.000 0.683 106 G HA3 -0.140 3.819 3.960 -0.003 0.000 0.683 106 G C -2.627 172.306 174.900 0.054 0.000 1.390 106 G CA -0.914 44.208 45.100 0.038 0.000 0.850 106 G HN 0.448 nan 8.290 nan 0.000 0.557 107 P HA -0.066 nan 4.420 nan 0.000 0.215 107 P C 2.406 179.745 177.300 0.065 0.000 1.157 107 P CA 1.638 64.769 63.100 0.051 0.000 0.868 107 P CB 0.003 31.724 31.700 0.037 0.000 0.788 108 L N -0.972 120.289 121.223 0.063 0.000 1.989 108 L HA -0.223 4.116 4.340 -0.003 0.000 0.211 108 L C 2.549 179.491 176.870 0.120 0.000 1.071 108 L CA 1.884 56.766 54.840 0.069 0.000 0.749 108 L CB -1.571 40.521 42.059 0.056 0.000 0.890 108 L HN -0.038 nan 8.230 nan 0.000 0.431 109 A N 0.682 123.598 122.820 0.160 0.000 1.859 109 A HA -0.259 4.059 4.320 -0.003 0.000 0.217 109 A C 2.106 179.881 177.584 0.320 0.000 1.198 109 A CA 2.301 54.509 52.037 0.286 0.000 0.629 109 A CB -0.788 18.326 19.000 0.188 0.000 0.830 109 A HN 0.518 nan 8.150 nan 0.000 0.446 110 N N -0.644 118.174 118.700 0.197 0.000 2.142 110 N HA -0.109 4.629 4.740 -0.003 0.000 0.186 110 N C 1.797 177.398 175.510 0.153 0.000 1.023 110 N CA 1.864 55.018 53.050 0.173 0.000 0.852 110 N CB -0.683 37.870 38.487 0.110 0.000 0.998 110 N HN 0.548 nan 8.380 nan 0.000 0.424 111 T N 2.759 117.385 114.554 0.119 0.000 2.652 111 T HA -0.088 4.260 4.350 -0.003 0.000 0.267 111 T C 2.197 176.965 174.700 0.114 0.000 1.039 111 T CA 0.736 62.891 62.100 0.091 0.000 1.153 111 T CB -0.460 68.445 68.868 0.061 0.000 0.863 111 T HN 0.154 nan 8.240 nan 0.000 0.428 112 L N 0.730 122.028 121.223 0.124 0.000 2.089 112 L HA -0.169 4.169 4.340 -0.003 0.000 0.213 112 L C 2.650 179.675 176.870 0.258 0.000 1.079 112 L CA 1.101 56.023 54.840 0.137 0.000 0.758 112 L CB -0.747 41.257 42.059 -0.092 0.000 0.891 112 L HN 0.191 nan 8.230 nan 0.000 0.433 113 V N -0.352 119.737 119.914 0.290 0.000 2.237 113 V HA -0.318 3.800 4.120 -0.003 0.000 0.245 113 V C 2.695 178.841 176.094 0.087 0.000 1.046 113 V CA 2.461 64.891 62.300 0.217 0.000 1.007 113 V CB -1.011 30.936 31.823 0.208 0.000 0.638 113 V HN 0.682 nan 8.190 nan 0.000 0.445 114 T N -1.551 113.054 114.554 0.086 0.000 2.977 114 T HA -0.153 4.195 4.350 -0.003 0.000 0.271 114 T C 1.756 176.484 174.700 0.047 0.000 1.105 114 T CA 1.655 63.784 62.100 0.047 0.000 1.116 114 T CB -0.257 68.639 68.868 0.048 0.000 0.878 114 T HN 0.264 nan 8.240 nan 0.000 0.509 115 L N 0.494 121.770 121.223 0.089 0.000 2.102 115 L HA 0.277 4.615 4.340 -0.003 0.000 0.202 115 L C 2.708 179.640 176.870 0.103 0.000 1.076 115 L CA 1.677 56.592 54.840 0.125 0.000 0.761 115 L CB -0.503 41.673 42.059 0.196 0.000 0.921 115 L HN 0.305 nan 8.230 nan 0.000 0.444 116 E N -0.459 119.738 120.200 -0.006 0.000 2.023 116 E HA -0.288 4.060 4.350 -0.003 0.000 0.196 116 E C 2.122 178.565 176.600 -0.261 0.000 1.003 116 E CA 1.481 57.597 56.400 -0.472 0.000 0.809 116 E CB -0.253 28.967 29.700 -0.800 0.000 0.755 116 E HN 0.546 nan 8.360 nan 0.000 0.449 117 A N 1.182 123.902 122.820 -0.166 0.000 1.873 117 A HA -0.306 4.012 4.320 -0.003 0.000 0.219 117 A C 2.249 179.787 177.584 -0.077 0.000 1.269 117 A CA 2.192 54.160 52.037 -0.115 0.000 0.671 117 A CB -1.381 17.577 19.000 -0.070 0.000 0.842 117 A HN 0.454 nan 8.150 nan 0.000 0.460 118 L N -0.355 120.845 121.223 -0.037 0.000 2.010 118 L HA -0.279 4.059 4.340 -0.003 0.000 0.219 118 L C 2.572 179.436 176.870 -0.009 0.000 1.077 118 L CA 2.712 57.545 54.840 -0.012 0.000 0.773 118 L CB -0.950 41.116 42.059 0.013 0.000 0.892 118 L HN 0.541 nan 8.230 nan 0.000 0.436 119 C N 0.158 119.457 119.300 -0.003 0.000 2.393 119 C HA -0.172 4.286 4.460 -0.003 0.000 0.276 119 C C 2.825 177.804 174.990 -0.019 0.000 1.215 119 C CA 0.927 59.954 59.018 0.015 0.000 1.743 119 C CB -1.985 25.787 27.740 0.053 0.000 2.044 119 C HN 0.841 nan 8.230 nan 0.000 0.464 120 G N 0.071 108.825 108.800 -0.076 0.000 2.514 120 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.217 120 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.217 120 G C 1.993 176.870 174.900 -0.039 0.000 1.198 120 G CA 2.737 47.797 45.100 -0.067 0.000 0.780 120 G HN 0.560 nan 8.290 nan 0.000 0.565 121 M N 0.550 120.127 119.600 -0.039 0.000 2.117 121 M HA 0.278 4.756 4.480 -0.003 0.000 0.262 121 M C 2.751 179.045 176.300 -0.010 0.000 1.065 121 M CA 1.778 57.062 55.300 -0.027 0.000 1.114 121 M CB -1.482 31.102 32.600 -0.027 0.000 1.361 121 M HN 0.263 nan 8.290 nan 0.000 0.408 122 L N 0.170 121.393 121.223 -0.000 0.000 2.013 122 L HA -0.166 4.172 4.340 -0.003 0.000 0.212 122 L C 2.960 179.843 176.870 0.022 0.000 1.073 122 L CA 1.688 56.537 54.840 0.014 0.000 0.753 122 L CB -1.574 40.499 42.059 0.023 0.000 0.890 122 L HN 0.605 nan 8.230 nan 0.000 0.432 123 G N 0.301 109.114 108.800 0.022 0.000 2.476 123 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.218 123 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.218 123 G C 1.599 176.510 174.900 0.017 0.000 1.164 123 G CA 0.982 46.099 45.100 0.028 0.000 0.768 123 G HN 0.242 nan 8.290 nan 0.000 0.560 124 L N 1.343 122.564 121.223 -0.003 0.000 2.013 124 L HA 0.001 4.339 4.340 -0.003 0.000 0.212 124 L C 3.158 180.038 176.870 0.015 0.000 1.073 124 L CA 2.372 57.207 54.840 -0.008 0.000 0.753 124 L CB -0.639 41.405 42.059 -0.025 0.000 0.890 124 L HN 0.259 nan 8.230 nan 0.000 0.432 125 A N -1.361 121.468 122.820 0.016 0.000 1.908 125 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 125 A C 2.252 179.863 177.584 0.045 0.000 1.181 125 A CA 2.175 54.226 52.037 0.022 0.000 0.627 125 A CB -1.093 17.916 19.000 0.014 0.000 0.818 125 A HN 0.330 nan 8.150 nan 0.000 0.445 126 V N -0.437 119.511 119.914 0.056 0.000 2.379 126 V HA -0.163 3.956 4.120 -0.003 0.000 0.245 126 V C 3.034 179.201 176.094 0.122 0.000 1.044 126 V CA 1.720 64.072 62.300 0.086 0.000 1.036 126 V CB -1.167 30.708 31.823 0.087 0.000 0.664 126 V HN 0.620 nan 8.190 nan 0.000 0.453 127 A N 0.256 123.138 122.820 0.104 0.000 1.858 127 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 127 A C 2.467 180.162 177.584 0.186 0.000 1.190 127 A CA 2.252 54.373 52.037 0.141 0.000 0.617 127 A CB -0.981 18.056 19.000 0.062 0.000 0.827 127 A HN 0.560 nan 8.150 nan 0.000 0.443 128 A N -0.014 122.879 122.820 0.122 0.000 1.869 128 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 128 A C 2.466 180.155 177.584 0.174 0.000 1.203 128 A CA 2.705 54.816 52.037 0.124 0.000 0.638 128 A CB -1.282 17.759 19.000 0.068 0.000 0.831 128 A HN 0.589 nan 8.150 nan 0.000 0.450 129 S N 0.225 116.011 115.700 0.143 0.000 2.359 129 S HA -0.208 4.260 4.470 -0.003 0.000 0.223 129 S C 1.862 176.605 174.600 0.237 0.000 1.039 129 S CA 1.697 59.992 58.200 0.159 0.000 1.042 129 S CB -0.763 62.503 63.200 0.111 0.000 0.915 129 S HN 0.468 nan 8.310 nan 0.000 0.439 130 L N 1.366 122.731 121.223 0.237 0.000 1.956 130 L HA -0.174 4.164 4.340 -0.003 0.000 0.216 130 L C 2.455 179.413 176.870 0.147 0.000 1.073 130 L CA 1.181 56.149 54.840 0.213 0.000 0.762 130 L CB -0.855 41.410 42.059 0.344 0.000 0.889 130 L HN 0.271 nan 8.230 nan 0.000 0.433 131 I N -0.551 120.183 120.570 0.273 0.000 2.074 131 I HA -0.434 3.734 4.170 -0.003 0.000 0.238 131 I C 2.579 178.870 176.117 0.290 0.000 1.037 131 I CA 2.256 63.737 61.300 0.301 0.000 1.301 131 I CB -1.357 36.808 38.000 0.275 0.000 1.016 131 I HN 0.333 nan 8.210 nan 0.000 0.400 132 Y N 1.789 122.183 120.300 0.156 0.000 2.165 132 Y HA -0.266 4.282 4.550 -0.003 0.000 0.286 132 Y C 2.647 178.637 175.900 0.149 0.000 1.155 132 Y CA 2.298 60.499 58.100 0.168 0.000 1.164 132 Y CB -0.265 38.263 38.460 0.114 0.000 0.978 132 Y HN 0.159 nan 8.280 nan 0.000 0.513 133 A N 1.438 124.472 122.820 0.356 0.000 1.883 133 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 133 A C 2.253 179.822 177.584 -0.026 0.000 1.186 133 A CA 2.249 54.405 52.037 0.199 0.000 0.624 133 A CB -0.725 18.394 19.000 0.198 0.000 0.822 133 A HN 0.679 nan 8.150 nan 0.000 0.444 134 R N -2.498 117.952 120.500 -0.084 0.000 2.153 134 R HA 0.063 4.401 4.340 -0.003 0.000 0.218 134 R C 1.939 178.257 176.300 0.030 0.000 1.072 134 R CA 1.248 57.233 56.100 -0.191 0.000 0.990 134 R CB -0.548 29.410 30.300 -0.569 0.000 0.889 134 R HN 0.422 nan 8.270 nan 0.000 0.452 135 F N 3.380 123.331 119.950 0.002 0.000 2.206 135 F HA -0.036 4.489 4.527 -0.003 0.000 0.298 135 F C 1.137 176.839 175.800 -0.164 0.000 1.090 135 F CA 1.312 59.331 58.000 0.031 0.000 1.323 135 F CB -0.014 38.995 39.000 0.015 0.000 1.028 135 F HN -0.042 nan 8.300 nan 0.000 0.492 136 T N 0.294 114.669 114.554 -0.298 0.000 4.058 136 T HA 0.325 4.673 4.350 -0.003 0.000 0.252 136 T C -0.060 174.431 174.700 -0.349 0.000 1.264 136 T CA -0.446 61.393 62.100 -0.434 0.000 1.094 136 T CB -0.941 67.507 68.868 -0.700 0.000 1.316 136 T HN 0.145 nan 8.240 nan 0.000 0.872 137 R N 1.946 122.230 120.500 -0.360 0.000 2.422 137 R HA 0.457 4.795 4.340 -0.003 0.000 0.307 137 R C -2.698 173.350 176.300 -0.420 0.000 1.004 137 R CA -1.604 54.300 56.100 -0.327 0.000 0.882 137 R CB 1.130 31.288 30.300 -0.236 0.000 1.164 137 R HN 0.327 nan 8.270 nan 0.000 0.489 138 P HA 0.197 nan 4.420 nan 0.000 0.275 138 P C -0.674 176.275 177.300 -0.586 0.000 1.266 138 P CA -0.441 61.989 63.100 -1.117 0.000 0.793 138 P CB 0.758 31.616 31.700 -1.405 0.000 1.074 139 T N -2.908 111.371 114.554 -0.459 0.000 2.937 139 T HA 0.670 5.018 4.350 -0.003 0.000 0.297 139 T C -0.327 174.434 174.700 0.102 0.000 0.991 139 T CA -0.929 61.115 62.100 -0.094 0.000 0.990 139 T CB 1.015 69.853 68.868 -0.049 0.000 0.991 139 T HN 0.483 nan 8.240 nan 0.000 0.440 140 A N 2.112 125.067 122.820 0.226 0.000 2.580 140 A HA 0.477 4.795 4.320 -0.003 0.000 0.244 140 A C 1.464 179.189 177.584 0.234 0.000 1.045 140 A CA 0.133 52.388 52.037 0.364 0.000 0.761 140 A CB -0.425 18.826 19.000 0.418 0.000 0.962 140 A HN 1.375 nan 8.150 nan 0.000 0.512 141 G N 2.257 111.212 108.800 0.258 0.000 3.318 141 G HA2 0.356 4.315 3.960 -0.003 0.000 0.230 141 G HA3 0.356 4.315 3.960 -0.003 0.000 0.230 141 G C 0.176 175.080 174.900 0.007 0.000 1.317 141 G CA 0.028 45.202 45.100 0.123 0.000 1.197 141 G HN 0.641 nan 8.290 nan 0.000 0.514 142 V N 0.749 120.646 119.914 -0.027 0.000 2.465 142 V HA 0.410 4.528 4.120 -0.003 0.000 0.279 142 V C -0.031 175.937 176.094 -0.211 0.000 1.045 142 V CA -0.882 61.287 62.300 -0.219 0.000 0.938 142 V CB 1.559 33.081 31.823 -0.502 0.000 0.986 142 V HN 0.240 nan 8.190 nan 0.000 0.467 143 L N 5.567 126.607 121.223 -0.305 0.000 2.322 143 L HA 0.677 5.015 4.340 -0.003 0.000 0.281 143 L C -0.955 175.788 176.870 -0.211 0.000 1.014 143 L CA 0.107 54.841 54.840 -0.176 0.000 0.815 143 L CB 1.243 43.162 42.059 -0.234 0.000 1.247 143 L HN 0.437 nan 8.230 nan 0.000 0.421 144 F N 2.488 122.439 119.950 0.002 0.000 2.420 144 F HA 0.447 4.972 4.527 -0.003 0.000 0.342 144 F C 0.802 176.725 175.800 0.204 0.000 1.113 144 F CA -0.516 57.475 58.000 -0.014 0.000 1.059 144 F CB 1.450 40.159 39.000 -0.485 0.000 1.128 144 F HN 0.602 nan 8.300 nan 0.000 0.475 145 S N 0.564 116.429 115.700 0.276 0.000 2.575 145 S HA -0.035 4.433 4.470 -0.003 0.000 0.295 145 S C 1.192 176.061 174.600 0.448 0.000 1.267 145 S CA -0.133 58.100 58.200 0.056 0.000 1.074 145 S CB 0.645 63.626 63.200 -0.364 0.000 0.829 145 S HN 0.801 nan 8.310 nan 0.000 0.497 146 S N 2.629 118.696 115.700 0.611 0.000 2.442 146 S HA -0.032 4.436 4.470 -0.003 0.000 0.236 146 S C 0.744 175.606 174.600 0.436 0.000 1.007 146 S CA 0.305 58.761 58.200 0.425 0.000 0.965 146 S CB -0.313 62.950 63.200 0.105 0.000 0.773 146 S HN 0.720 nan 8.310 nan 0.000 0.504 147 R N 0.039 120.693 120.500 0.256 0.000 2.888 147 R HA 0.646 4.984 4.340 -0.003 0.000 0.266 147 R C -0.380 175.755 176.300 -0.274 0.000 1.020 147 R CA -0.647 55.432 56.100 -0.035 0.000 0.963 147 R CB 1.277 31.528 30.300 -0.081 0.000 1.197 147 R HN 0.313 nan 8.270 nan 0.000 0.481 148 M N 0.625 119.899 119.600 -0.543 0.000 2.706 148 M HA 0.608 5.086 4.480 -0.003 0.000 0.304 148 M C 0.035 176.045 176.300 -0.483 0.000 1.217 148 M CA -1.243 53.757 55.300 -0.500 0.000 0.922 148 M CB 1.955 34.138 32.600 -0.696 0.000 1.637 148 M HN 0.394 nan 8.290 nan 0.000 0.492 149 V N -0.498 119.137 119.914 -0.466 0.000 2.971 149 V HA 0.668 4.786 4.120 -0.003 0.000 0.309 149 V C -1.388 174.419 176.094 -0.477 0.000 1.130 149 V CA -0.761 61.225 62.300 -0.522 0.000 0.964 149 V CB 2.232 33.691 31.823 -0.607 0.000 1.029 149 V HN 0.829 nan 8.190 nan 0.000 0.427 150 I N 4.545 124.789 120.570 -0.544 0.000 2.355 150 I HA 0.759 4.927 4.170 -0.003 0.000 0.288 150 I C 0.029 175.986 176.117 -0.267 0.000 0.999 150 I CA -0.075 60.952 61.300 -0.455 0.000 1.163 150 I CB 1.674 39.221 38.000 -0.755 0.000 1.316 150 I HN 1.067 nan 8.210 nan 0.000 0.454 151 S N 3.395 118.996 115.700 -0.166 0.000 2.588 151 S HA 0.416 4.884 4.470 -0.003 0.000 0.269 151 S C -1.381 173.250 174.600 0.051 0.000 1.157 151 S CA -1.053 57.084 58.200 -0.105 0.000 0.824 151 S CB 2.026 65.038 63.200 -0.313 0.000 1.126 151 S HN 0.412 nan 8.310 nan 0.000 0.464 152 D N 1.403 121.876 120.400 0.121 0.000 2.371 152 D HA 0.482 5.120 4.640 -0.003 0.000 0.256 152 D C -0.931 175.510 176.300 0.234 0.000 1.193 152 D CA 0.608 54.697 54.000 0.149 0.000 0.881 152 D CB 0.181 41.049 40.800 0.113 0.000 1.143 152 D HN 0.456 nan 8.370 nan 0.000 0.473 153 F N 1.196 121.176 119.950 0.051 0.000 2.529 153 F HA 0.266 4.790 4.527 -0.004 0.000 0.320 153 F C 0.476 176.292 175.800 0.027 0.000 1.118 153 F CA -0.952 57.077 58.000 0.049 0.000 0.915 153 F CB 1.437 40.470 39.000 0.055 0.000 1.161 153 F HN 0.344 nan 8.300 nan 0.000 0.445 154 E N 4.226 123.982 120.200 -0.741 0.000 2.238 154 E HA -0.200 4.148 4.350 -0.003 0.000 0.219 154 E C 0.937 177.437 176.600 -0.167 0.000 1.275 154 E CA 1.352 57.438 56.400 -0.523 0.000 0.714 154 E CB -1.192 28.123 29.700 -0.643 0.000 1.154 154 E HN 1.396 nan 8.360 nan 0.000 0.363 155 G N -2.105 106.637 108.800 -0.097 0.000 2.155 155 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.257 155 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.257 155 G C 0.105 175.007 174.900 0.004 0.000 0.983 155 G CA 0.863 45.943 45.100 -0.035 0.000 0.676 155 G HN 0.903 nan 8.290 nan 0.000 0.528 156 K N -0.313 120.106 120.400 0.032 0.000 2.501 156 K HA 0.846 5.164 4.320 -0.003 0.000 0.252 156 K C -3.127 173.515 176.600 0.070 0.000 0.934 156 K CA -1.236 55.077 56.287 0.044 0.000 0.797 156 K CB 1.680 34.192 32.500 0.019 0.000 1.270 156 K HN 0.072 nan 8.250 nan 0.000 0.431 157 P HA 0.224 nan 4.420 nan 0.000 0.265 157 P C -0.588 176.731 177.300 0.031 0.000 1.193 157 P CA 0.191 63.325 63.100 0.056 0.000 0.765 157 P CB 0.755 32.492 31.700 0.061 0.000 0.823 158 T N 3.626 118.193 114.554 0.022 0.000 2.841 158 T HA 0.364 4.712 4.350 -0.003 0.000 0.285 158 T C -0.452 174.201 174.700 -0.078 0.000 0.991 158 T CA -0.553 61.537 62.100 -0.016 0.000 0.966 158 T CB 0.823 69.704 68.868 0.022 0.000 0.962 158 T HN 0.143 nan 8.240 nan 0.000 0.438 159 L N 5.674 126.848 121.223 -0.081 0.000 2.360 159 L HA 0.644 4.982 4.340 -0.003 0.000 0.276 159 L C -0.320 176.483 176.870 -0.113 0.000 1.121 159 L CA 0.369 55.112 54.840 -0.161 0.000 0.845 159 L CB -0.124 41.848 42.059 -0.146 0.000 1.143 159 L HN 0.706 nan 8.230 nan 0.000 0.452 160 M N 4.743 124.261 119.600 -0.136 0.000 2.575 160 M HA 0.735 5.213 4.480 -0.003 0.000 0.284 160 M C -1.154 175.150 176.300 0.006 0.000 1.253 160 M CA -0.882 54.382 55.300 -0.060 0.000 0.861 160 M CB 2.337 34.927 32.600 -0.016 0.000 1.733 160 M HN 0.580 nan 8.290 nan 0.000 0.462 161 M N 0.415 119.988 119.600 -0.046 0.000 2.843 161 M HA 0.856 5.334 4.480 -0.003 0.000 0.273 161 M C -1.455 174.633 176.300 -0.353 0.000 1.286 161 M CA -0.585 54.657 55.300 -0.098 0.000 0.807 161 M CB 1.976 34.548 32.600 -0.046 0.000 1.684 161 M HN 0.757 nan 8.290 nan 0.000 0.458 162 R N 0.090 120.294 120.500 -0.493 0.000 2.668 162 R HA 0.890 5.228 4.340 -0.003 0.000 0.272 162 R C -1.996 174.250 176.300 -0.090 0.000 1.019 162 R CA -0.927 54.932 56.100 -0.401 0.000 0.894 162 R CB 1.255 31.203 30.300 -0.587 0.000 1.228 162 R HN 0.771 nan 8.270 nan 0.000 0.460 163 L N 1.478 122.661 121.223 -0.067 0.000 2.325 163 L HA 0.815 5.153 4.340 -0.003 0.000 0.278 163 L C -0.278 176.641 176.870 0.081 0.000 1.023 163 L CA -0.963 53.802 54.840 -0.125 0.000 0.811 163 L CB 2.045 43.802 42.059 -0.503 0.000 1.249 163 L HN 0.885 nan 8.230 nan 0.000 0.431 164 A N 1.894 124.560 122.820 -0.256 0.000 2.330 164 A HA 0.514 4.832 4.320 -0.003 0.000 0.313 164 A C -0.736 176.694 177.584 -0.256 0.000 1.124 164 A CA -0.621 51.198 52.037 -0.362 0.000 0.774 164 A CB 1.075 19.428 19.000 -1.077 0.000 1.198 164 A HN 0.665 nan 8.150 nan 0.000 0.465 165 N N 2.351 120.890 118.700 -0.270 0.000 2.475 165 N HA 0.152 4.890 4.740 -0.003 0.000 0.267 165 N C 0.296 175.643 175.510 -0.272 0.000 1.169 165 N CA -0.147 52.683 53.050 -0.366 0.000 0.947 165 N CB 0.521 38.564 38.487 -0.741 0.000 1.061 165 N HN 0.607 nan 8.380 nan 0.000 0.466 166 L N 2.231 123.349 121.223 -0.175 0.000 2.592 166 L HA 0.205 4.543 4.340 -0.003 0.000 0.227 166 L C 0.673 177.489 176.870 -0.091 0.000 1.127 166 L CA 0.271 55.029 54.840 -0.136 0.000 0.884 166 L CB 0.032 42.035 42.059 -0.094 0.000 1.065 166 L HN 0.407 nan 8.230 nan 0.000 0.457 167 R N -1.177 119.277 120.500 -0.076 0.000 2.892 167 R HA 0.343 4.681 4.340 -0.003 0.000 0.265 167 R C 0.693 176.942 176.300 -0.085 0.000 1.025 167 R CA -0.839 55.231 56.100 -0.049 0.000 0.982 167 R CB 1.447 31.762 30.300 0.023 0.000 1.185 167 R HN -0.197 nan 8.270 nan 0.000 0.484 168 I N 0.261 120.789 120.570 -0.071 0.000 2.394 168 I HA -0.093 4.075 4.170 -0.003 0.000 0.251 168 I C 0.316 176.380 176.117 -0.088 0.000 1.136 168 I CA 1.043 62.294 61.300 -0.080 0.000 1.425 168 I CB -0.557 37.406 38.000 -0.063 0.000 1.079 168 I HN 0.470 nan 8.210 nan 0.000 0.425 169 E N 1.723 121.887 120.200 -0.060 0.000 2.408 169 E HA 0.174 4.522 4.350 -0.003 0.000 0.259 169 E C -0.052 176.443 176.600 -0.174 0.000 1.110 169 E CA 0.037 56.401 56.400 -0.061 0.000 0.929 169 E CB 0.204 29.932 29.700 0.046 0.000 0.971 169 E HN 0.305 nan 8.360 nan 0.000 0.438 170 Q N 1.156 120.846 119.800 -0.183 0.000 2.215 170 Q HA 0.547 4.885 4.340 -0.003 0.000 0.256 170 Q C -0.285 175.565 176.000 -0.250 0.000 0.972 170 Q CA -0.668 55.005 55.803 -0.217 0.000 0.889 170 Q CB 1.688 30.354 28.738 -0.119 0.000 1.281 170 Q HN 0.441 nan 8.270 nan 0.000 0.456 171 I N 2.648 123.127 120.570 -0.151 0.000 2.378 171 I HA 0.381 4.549 4.170 -0.003 0.000 0.291 171 I C -0.032 176.168 176.117 0.138 0.000 0.992 171 I CA -0.958 60.354 61.300 0.020 0.000 1.154 171 I CB 1.081 39.234 38.000 0.256 0.000 1.315 171 I HN 0.549 nan 8.210 nan 0.000 0.448 172 I N 2.720 123.379 120.570 0.148 0.000 2.498 172 I HA 0.367 4.535 4.170 -0.003 0.000 0.301 172 I C 0.577 176.755 176.117 0.103 0.000 0.984 172 I CA -0.504 60.861 61.300 0.109 0.000 1.204 172 I CB 1.386 39.433 38.000 0.077 0.000 1.362 172 I HN 0.858 nan 8.210 nan 0.000 0.471 173 E N 2.340 122.571 120.200 0.052 0.000 2.199 173 E HA -0.275 4.073 4.350 -0.003 0.000 0.208 173 E C -0.400 176.224 176.600 0.039 0.000 1.310 173 E CA 0.446 56.865 56.400 0.031 0.000 0.709 173 E CB -1.839 27.874 29.700 0.021 0.000 1.127 173 E HN 0.942 nan 8.360 nan 0.000 0.354 174 A N 1.813 124.673 122.820 0.068 0.000 2.407 174 A HA 0.489 4.807 4.320 -0.003 0.000 0.248 174 A C 0.152 177.773 177.584 0.060 0.000 1.082 174 A CA 0.451 52.505 52.037 0.029 0.000 0.785 174 A CB 0.580 19.758 19.000 0.296 0.000 1.020 174 A HN 0.627 nan 8.150 nan 0.000 0.489 175 D N -1.163 119.195 120.400 -0.071 0.000 2.623 175 D HA 0.521 5.159 4.640 -0.003 0.000 0.241 175 D C -1.355 174.896 176.300 -0.081 0.000 1.241 175 D CA -0.511 53.536 54.000 0.077 0.000 0.788 175 D CB 1.359 42.172 40.800 0.022 0.000 1.413 175 D HN 0.700 nan 8.370 nan 0.000 0.429 176 V N 0.132 119.988 119.914 -0.097 0.000 2.971 176 V HA 0.504 4.622 4.120 -0.003 0.000 0.309 176 V C -1.646 174.324 176.094 -0.205 0.000 1.130 176 V CA -0.449 61.776 62.300 -0.125 0.000 0.964 176 V CB 2.110 33.763 31.823 -0.283 0.000 1.029 176 V HN 0.739 nan 8.190 nan 0.000 0.427 177 H N 5.527 124.614 119.070 0.028 0.000 2.489 177 H HA 0.479 5.033 4.556 -0.003 0.000 0.343 177 H C -1.242 174.123 175.328 0.061 0.000 1.086 177 H CA -0.604 55.473 56.048 0.048 0.000 1.198 177 H CB 2.211 32.008 29.762 0.059 0.000 1.490 177 H HN 0.387 nan 8.280 nan 0.000 0.504 178 L N 4.966 126.282 121.223 0.154 0.000 2.283 178 L HA 0.256 4.594 4.340 -0.003 0.000 0.281 178 L C -0.939 176.016 176.870 0.141 0.000 1.033 178 L CA -0.623 54.300 54.840 0.137 0.000 0.848 178 L CB 0.707 42.813 42.059 0.079 0.000 1.226 178 L HN 0.305 nan 8.230 nan 0.000 0.429 179 V N 5.883 125.884 119.914 0.145 0.000 2.384 179 V HA 0.355 4.473 4.120 -0.003 0.000 0.287 179 V C -0.123 175.972 176.094 0.003 0.000 1.020 179 V CA -0.826 61.532 62.300 0.096 0.000 0.850 179 V CB 1.667 33.555 31.823 0.108 0.000 0.987 179 V HN 0.629 nan 8.190 nan 0.000 0.436 180 L N 7.645 128.842 121.223 -0.043 0.000 2.319 180 L HA 0.590 4.929 4.340 -0.003 0.000 0.280 180 L C -0.393 176.296 176.870 -0.301 0.000 1.099 180 L CA 0.583 55.237 54.840 -0.310 0.000 0.828 180 L CB 1.200 43.119 42.059 -0.232 0.000 1.150 180 L HN 0.416 nan 8.230 nan 0.000 0.442 181 V N 6.503 126.136 119.914 -0.468 0.000 2.448 181 V HA 0.751 4.869 4.120 -0.003 0.000 0.295 181 V C -0.103 175.804 176.094 -0.311 0.000 1.025 181 V CA -0.556 61.462 62.300 -0.471 0.000 0.859 181 V CB 1.297 32.683 31.823 -0.727 0.000 0.988 181 V HN 1.009 nan 8.190 nan 0.000 0.431 182 R N 2.201 122.597 120.500 -0.173 0.000 2.734 182 R HA 0.696 5.034 4.340 -0.003 0.000 0.271 182 R C -1.123 175.123 176.300 -0.090 0.000 1.021 182 R CA -0.702 55.330 56.100 -0.113 0.000 0.893 182 R CB 1.602 31.839 30.300 -0.105 0.000 1.244 182 R HN 0.435 nan 8.270 nan 0.000 0.464 183 S N 0.484 116.123 115.700 -0.103 0.000 2.586 183 S HA 0.320 4.788 4.470 -0.003 0.000 0.274 183 S C -0.737 173.709 174.600 -0.257 0.000 1.281 183 S CA -0.728 57.364 58.200 -0.180 0.000 1.035 183 S CB 0.910 64.032 63.200 -0.129 0.000 0.962 183 S HN 0.496 nan 8.310 nan 0.000 0.512 184 E N 0.984 120.866 120.200 -0.530 0.000 2.367 184 E HA 0.424 4.772 4.350 -0.003 0.000 0.273 184 E C -1.186 175.070 176.600 -0.573 0.000 0.903 184 E CA -0.843 55.244 56.400 -0.522 0.000 0.764 184 E CB 1.454 30.830 29.700 -0.540 0.000 1.252 184 E HN 0.285 nan 8.360 nan 0.000 0.446 185 I N 1.705 122.133 120.570 -0.237 0.000 2.336 185 I HA 0.171 4.340 4.170 -0.003 0.000 0.292 185 I C 0.654 176.804 176.117 0.055 0.000 0.991 185 I CA -0.246 61.006 61.300 -0.080 0.000 1.227 185 I CB 1.239 39.222 38.000 -0.027 0.000 1.366 185 I HN 0.409 nan 8.210 nan 0.000 0.466 186 S N 4.378 120.200 115.700 0.203 0.000 2.614 186 S HA 0.130 4.598 4.470 -0.003 0.000 0.265 186 S C 1.181 175.853 174.600 0.121 0.000 1.303 186 S CA -0.097 58.246 58.200 0.237 0.000 1.000 186 S CB 0.882 64.245 63.200 0.272 0.000 0.935 186 S HN 0.611 nan 8.310 nan 0.000 0.551 187 Q N 1.019 120.877 119.800 0.097 0.000 2.096 187 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 187 Q C 1.474 177.507 176.000 0.055 0.000 0.982 187 Q CA 1.989 57.831 55.803 0.064 0.000 0.850 187 Q CB -0.230 28.539 28.738 0.052 0.000 0.901 187 Q HN 0.718 nan 8.270 nan 0.000 0.422 188 E N -0.473 119.762 120.200 0.060 0.000 2.472 188 E HA -0.009 4.339 4.350 -0.003 0.000 0.200 188 E C 0.826 177.459 176.600 0.055 0.000 1.046 188 E CA 0.704 57.133 56.400 0.048 0.000 0.871 188 E CB -0.126 29.598 29.700 0.040 0.000 0.806 188 E HN 0.511 nan 8.360 nan 0.000 0.533 189 G N -0.837 108.006 108.800 0.071 0.000 2.160 189 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.244 189 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.244 189 G C 0.254 175.204 174.900 0.084 0.000 1.022 189 G CA 0.267 45.407 45.100 0.065 0.000 0.741 189 G HN 0.439 nan 8.290 nan 0.000 0.508 190 M N -0.360 119.322 119.600 0.135 0.000 2.162 190 M HA 0.774 5.252 4.480 -0.003 0.000 0.356 190 M C 0.610 177.060 176.300 0.250 0.000 1.303 190 M CA -0.146 55.264 55.300 0.183 0.000 1.116 190 M CB 1.336 34.052 32.600 0.193 0.000 1.632 190 M HN 1.356 nan 8.290 nan 0.000 0.469 191 V N 7.677 127.680 119.914 0.149 0.000 2.288 191 V HA 0.732 4.851 4.120 -0.003 0.000 0.266 191 V C -0.709 175.428 176.094 0.072 0.000 1.048 191 V CA -0.507 61.815 62.300 0.036 0.000 0.842 191 V CB -0.887 30.930 31.823 -0.010 0.000 1.064 191 V HN 1.006 nan 8.190 nan 0.000 0.472 192 F N 5.314 125.271 119.950 0.010 0.000 2.613 192 F HA 0.794 5.320 4.527 -0.003 0.000 0.342 192 F C -0.086 175.726 175.800 0.020 0.000 1.066 192 F CA -1.460 56.547 58.000 0.011 0.000 1.002 192 F CB 1.036 40.045 39.000 0.016 0.000 1.319 192 F HN 0.071 nan 8.300 nan 0.000 0.495 193 R N 1.998 122.643 120.500 0.242 0.000 2.265 193 R HA 0.460 4.798 4.340 -0.003 0.000 0.319 193 R C -0.862 175.669 176.300 0.386 0.000 1.006 193 R CA -0.576 55.623 56.100 0.165 0.000 0.880 193 R CB 1.524 31.897 30.300 0.121 0.000 1.077 193 R HN 0.824 nan 8.270 nan 0.000 0.454 194 R N 2.611 123.283 120.500 0.287 0.000 2.686 194 R HA 0.431 4.769 4.340 -0.003 0.000 0.286 194 R C -0.943 175.543 176.300 0.310 0.000 0.969 194 R CA -0.543 55.787 56.100 0.383 0.000 0.898 194 R CB 1.360 31.877 30.300 0.362 0.000 1.183 194 R HN 0.414 nan 8.270 nan 0.000 0.456 195 F N 2.202 122.105 119.950 -0.078 0.000 2.420 195 F HA 0.325 4.850 4.527 -0.003 0.000 0.342 195 F C -0.004 175.666 175.800 -0.217 0.000 1.113 195 F CA -0.785 57.164 58.000 -0.085 0.000 1.059 195 F CB 1.441 40.404 39.000 -0.061 0.000 1.128 195 F HN 0.466 nan 8.300 nan 0.000 0.475 196 H N 1.207 120.347 119.070 0.116 0.000 2.638 196 H HA 0.147 4.701 4.556 -0.003 0.000 0.317 196 H C -0.742 174.630 175.328 0.073 0.000 1.006 196 H CA -0.778 55.321 56.048 0.087 0.000 1.222 196 H CB 0.933 30.722 29.762 0.044 0.000 1.419 196 H HN 0.424 nan 8.280 nan 0.000 0.489 197 D N 3.335 123.847 120.400 0.188 0.000 2.390 197 D HA 0.076 4.715 4.640 -0.003 0.000 0.249 197 D C -0.423 175.960 176.300 0.139 0.000 1.144 197 D CA -0.073 54.027 54.000 0.167 0.000 0.880 197 D CB 0.852 41.760 40.800 0.180 0.000 1.182 197 D HN 0.466 nan 8.370 nan 0.000 0.451 198 L N 3.336 124.600 121.223 0.068 0.000 2.265 198 L HA 0.225 4.563 4.340 -0.003 0.000 0.289 198 L C 0.719 177.679 176.870 0.149 0.000 1.033 198 L CA -0.789 54.017 54.840 -0.057 0.000 0.814 198 L CB 1.361 43.093 42.059 -0.546 0.000 1.203 198 L HN 0.215 nan 8.230 nan 0.000 0.423 199 T N 4.696 119.430 114.554 0.300 0.000 2.822 199 T HA 0.156 4.504 4.350 -0.003 0.000 0.288 199 T C 0.217 175.098 174.700 0.301 0.000 0.991 199 T CA 0.089 62.346 62.100 0.261 0.000 1.176 199 T CB -0.075 68.920 68.868 0.212 0.000 0.951 199 T HN 0.282 nan 8.240 nan 0.000 0.526 200 L N 3.503 124.827 121.223 0.169 0.000 2.325 200 L HA 0.312 4.650 4.340 -0.003 0.000 0.279 200 L C 2.220 179.150 176.870 0.100 0.000 1.054 200 L CA -0.858 54.058 54.840 0.127 0.000 0.804 200 L CB 1.290 43.393 42.059 0.074 0.000 1.200 200 L HN 0.821 nan 8.230 nan 0.000 0.436 201 T N -0.249 114.352 114.554 0.078 0.000 2.849 201 T HA -0.175 4.173 4.350 -0.003 0.000 0.270 201 T C 0.890 175.651 174.700 0.102 0.000 1.066 201 T CA 0.970 63.116 62.100 0.076 0.000 1.130 201 T CB -0.006 68.897 68.868 0.058 0.000 0.864 201 T HN 0.585 nan 8.240 nan 0.000 0.481 202 R N -0.184 120.403 120.500 0.145 0.000 2.531 202 R HA 0.445 4.783 4.340 -0.003 0.000 0.293 202 R C 0.241 176.741 176.300 0.334 0.000 1.124 202 R CA 0.073 56.301 56.100 0.214 0.000 0.945 202 R CB 1.467 31.911 30.300 0.240 0.000 1.195 202 R HN 0.122 nan 8.270 nan 0.000 0.433 203 S N 2.736 118.576 115.700 0.233 0.000 2.506 203 S HA 0.295 4.763 4.470 -0.003 0.000 0.219 203 S C 0.331 175.095 174.600 0.273 0.000 1.031 203 S CA -0.005 58.307 58.200 0.186 0.000 0.911 203 S CB 0.379 63.597 63.200 0.031 0.000 0.812 203 S HN 0.430 nan 8.310 nan 0.000 0.497 204 R N 1.764 122.382 120.500 0.196 0.000 2.532 204 R HA 0.511 4.850 4.340 -0.003 0.000 0.295 204 R C -1.227 175.014 176.300 -0.098 0.000 0.968 204 R CA -0.176 55.983 56.100 0.099 0.000 0.916 204 R CB 1.514 31.829 30.300 0.026 0.000 1.124 204 R HN 0.236 nan 8.270 nan 0.000 0.463 205 S N 4.109 119.663 115.700 -0.242 0.000 2.652 205 S HA 0.367 4.835 4.470 -0.003 0.000 0.252 205 S C -2.075 172.420 174.600 -0.175 0.000 1.219 205 S CA -1.425 56.502 58.200 -0.455 0.000 1.151 205 S CB 1.241 63.787 63.200 -1.090 0.000 1.080 205 S HN 0.288 nan 8.310 nan 0.000 0.481 206 P HA 0.094 nan 4.420 nan 0.000 0.219 206 P C -0.123 177.166 177.300 -0.018 0.000 1.146 206 P CA 1.042 64.115 63.100 -0.045 0.000 0.808 206 P CB 0.096 31.769 31.700 -0.046 0.000 0.779 207 I N -1.505 119.043 120.570 -0.035 0.000 2.623 207 I HA 0.190 4.359 4.170 -0.003 0.000 0.275 207 I C -0.716 175.425 176.117 0.040 0.000 1.108 207 I CA -1.025 60.275 61.300 -0.000 0.000 1.120 207 I CB 0.913 38.895 38.000 -0.029 0.000 1.249 207 I HN -0.219 nan 8.210 nan 0.000 0.500 208 F N 5.654 125.567 119.950 -0.061 0.000 2.424 208 F HA 0.386 4.911 4.527 -0.003 0.000 0.356 208 F C 0.966 176.752 175.800 -0.024 0.000 1.110 208 F CA -0.298 57.687 58.000 -0.025 0.000 1.161 208 F CB 1.110 40.198 39.000 0.146 0.000 1.115 208 F HN 0.436 nan 8.300 nan 0.000 0.507 209 S N 4.242 119.670 115.700 -0.453 0.000 2.648 209 S HA 0.266 4.734 4.470 -0.003 0.000 0.270 209 S C 0.660 174.970 174.600 -0.483 0.000 1.082 209 S CA -0.047 57.882 58.200 -0.453 0.000 1.116 209 S CB 0.246 63.323 63.200 -0.206 0.000 1.040 209 S HN 0.575 nan 8.310 nan 0.000 0.572 210 L N -0.036 120.953 121.223 -0.390 0.000 3.383 210 L HA 0.564 4.902 4.340 -0.003 0.000 0.169 210 L C 0.464 177.288 176.870 -0.077 0.000 1.161 210 L CA -0.049 54.675 54.840 -0.194 0.000 0.847 210 L CB -0.132 41.945 42.059 0.030 0.000 1.514 210 L HN 0.228 nan 8.230 nan 0.000 0.582 211 S N -1.146 114.684 115.700 0.216 0.000 2.549 211 S HA 0.585 5.053 4.470 -0.003 0.000 0.280 211 S C -2.486 172.451 174.600 0.562 0.000 1.109 211 S CA -0.362 58.061 58.200 0.372 0.000 0.905 211 S CB 1.915 65.257 63.200 0.237 0.000 1.081 211 S HN 0.232 nan 8.310 nan 0.000 0.477 212 W N 3.540 124.992 121.300 0.253 0.000 2.830 212 W HA 0.512 5.172 4.660 -0.001 0.000 0.335 212 W C -1.437 175.059 176.519 -0.038 0.000 1.043 212 W CA -0.750 56.639 57.345 0.072 0.000 1.239 212 W CB 1.130 30.509 29.460 -0.134 0.000 1.378 212 W HN 0.529 nan 8.180 nan 0.000 0.456 213 T N 5.688 120.436 114.554 0.324 0.000 2.753 213 T HA 0.388 4.736 4.350 -0.003 0.000 0.297 213 T C -0.103 174.554 174.700 -0.072 0.000 0.981 213 T CA -0.305 61.786 62.100 -0.015 0.000 0.956 213 T CB 0.594 69.446 68.868 -0.028 0.000 0.936 213 T HN 0.168 nan 8.240 nan 0.000 0.463 214 V N 5.261 124.983 119.914 -0.320 0.000 2.607 214 V HA 0.515 4.633 4.120 -0.003 0.000 0.289 214 V C 0.145 176.148 176.094 -0.151 0.000 1.053 214 V CA -0.589 61.520 62.300 -0.319 0.000 0.996 214 V CB 0.860 32.391 31.823 -0.485 0.000 0.995 214 V HN 0.844 nan 8.190 nan 0.000 0.476 215 M N 3.682 123.232 119.600 -0.083 0.000 2.393 215 M HA 0.429 4.907 4.480 -0.003 0.000 0.299 215 M C -1.120 175.197 176.300 0.029 0.000 1.103 215 M CA -0.529 54.731 55.300 -0.067 0.000 0.910 215 M CB 2.259 34.759 32.600 -0.167 0.000 1.659 215 M HN 0.819 nan 8.290 nan 0.000 0.445 216 H N 3.884 122.922 119.070 -0.054 0.000 2.725 216 H HA 0.467 5.022 4.556 -0.003 0.000 0.283 216 H C -2.670 172.659 175.328 0.001 0.000 1.110 216 H CA -1.717 54.325 56.048 -0.010 0.000 1.289 216 H CB 1.095 30.859 29.762 0.004 0.000 1.400 216 H HN 0.228 nan 8.280 nan 0.000 0.493 217 P HA -0.028 nan 4.420 nan 0.000 0.265 217 P C -0.267 176.742 177.300 -0.485 0.000 1.187 217 P CA 0.416 63.361 63.100 -0.259 0.000 0.766 217 P CB 1.279 32.897 31.700 -0.137 0.000 0.820 218 I N 3.288 123.731 120.570 -0.211 0.000 2.328 218 I HA 0.257 4.426 4.170 -0.003 0.000 0.287 218 I C 0.572 176.699 176.117 0.018 0.000 1.012 218 I CA -0.329 60.926 61.300 -0.076 0.000 1.195 218 I CB 1.145 39.192 38.000 0.078 0.000 1.350 218 I HN 0.403 nan 8.210 nan 0.000 0.464 219 D N 3.451 123.809 120.400 -0.070 0.000 2.837 219 D HA 0.152 4.790 4.640 -0.003 0.000 0.294 219 D C 0.875 176.741 176.300 -0.724 0.000 1.158 219 D CA -0.562 53.236 54.000 -0.336 0.000 1.073 219 D CB 0.282 40.757 40.800 -0.541 0.000 1.419 219 D HN 0.506 nan 8.370 nan 0.000 0.584 220 H N -1.410 117.126 119.070 -0.890 0.000 2.557 220 H HA -0.028 4.526 4.556 -0.003 0.000 0.287 220 H C 0.484 175.596 175.328 -0.361 0.000 1.043 220 H CA 1.127 56.565 56.048 -1.017 0.000 1.226 220 H CB -0.424 28.930 29.762 -0.681 0.000 1.361 220 H HN 0.504 nan 8.280 nan 0.000 0.592 221 H N 0.196 119.176 119.070 -0.150 0.000 2.654 221 H HA 0.124 4.678 4.556 -0.003 0.000 0.264 221 H C 0.793 176.166 175.328 0.074 0.000 0.954 221 H CA -0.075 55.979 56.048 0.010 0.000 1.199 221 H CB 0.730 30.515 29.762 0.038 0.000 1.446 221 H HN 0.096 nan 8.280 nan 0.000 0.516 222 S N 1.886 117.702 115.700 0.194 0.000 2.510 222 S HA 0.019 4.487 4.470 -0.003 0.000 0.279 222 S C -1.686 173.065 174.600 0.253 0.000 1.284 222 S CA -1.417 56.971 58.200 0.314 0.000 1.059 222 S CB 0.715 64.138 63.200 0.371 0.000 0.901 222 S HN 0.096 nan 8.310 nan 0.000 0.491 223 P HA -0.004 nan 4.420 nan 0.000 0.231 223 P C 0.613 177.938 177.300 0.042 0.000 1.158 223 P CA 0.802 63.883 63.100 -0.032 0.000 0.763 223 P CB -0.224 31.251 31.700 -0.374 0.000 0.805 224 I N -6.814 113.862 120.570 0.177 0.000 3.877 224 I HA 0.267 4.436 4.170 -0.003 0.000 0.332 224 I C -0.000 176.259 176.117 0.237 0.000 1.525 224 I CA -1.016 60.405 61.300 0.202 0.000 1.146 224 I CB -0.576 37.575 38.000 0.251 0.000 1.137 224 I HN -0.254 nan 8.210 nan 0.000 0.424 225 Y N 3.123 123.494 120.300 0.118 0.000 2.511 225 Y HA 0.396 4.944 4.550 -0.003 0.000 0.332 225 Y C 1.486 177.443 175.900 0.095 0.000 1.177 225 Y CA 0.623 58.784 58.100 0.100 0.000 1.422 225 Y CB 0.643 39.158 38.460 0.092 0.000 1.271 225 Y HN 0.479 nan 8.280 nan 0.000 0.550 226 G N 4.387 112.804 108.800 -0.638 0.000 2.395 226 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.300 226 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.300 226 G C -0.310 174.499 174.900 -0.152 0.000 0.998 226 G CA 0.576 45.385 45.100 -0.486 0.000 1.046 226 G HN 0.754 nan 8.290 nan 0.000 0.513 227 E N 0.111 120.301 120.200 -0.016 0.000 2.187 227 E HA 0.652 5.000 4.350 -0.003 0.000 0.268 227 E C 0.953 177.601 176.600 0.080 0.000 0.896 227 E CA -0.011 56.428 56.400 0.064 0.000 0.766 227 E CB 1.073 30.866 29.700 0.155 0.000 1.142 227 E HN 0.380 nan 8.360 nan 0.000 0.408 228 T N 0.581 115.097 114.554 -0.063 0.000 2.867 228 T HA 0.169 4.517 4.350 -0.003 0.000 0.286 228 T C 0.927 175.461 174.700 -0.276 0.000 1.022 228 T CA -0.434 61.481 62.100 -0.309 0.000 0.933 228 T CB 0.578 69.263 68.868 -0.305 0.000 1.280 228 T HN 0.418 nan 8.240 nan 0.000 0.566 229 D N 0.436 120.488 120.400 -0.579 0.000 2.084 229 D HA -0.092 4.546 4.640 -0.003 0.000 0.196 229 D C 2.595 178.846 176.300 -0.081 0.000 0.985 229 D CA 2.006 55.856 54.000 -0.249 0.000 0.826 229 D CB -0.742 39.801 40.800 -0.428 0.000 0.978 229 D HN 0.819 nan 8.370 nan 0.000 0.456 230 E N -0.033 120.085 120.200 -0.137 0.000 2.086 230 E HA -0.261 4.087 4.350 -0.003 0.000 0.200 230 E C 2.084 178.663 176.600 -0.035 0.000 1.012 230 E CA 2.814 59.168 56.400 -0.078 0.000 0.812 230 E CB -1.928 27.718 29.700 -0.090 0.000 0.743 230 E HN 0.632 nan 8.360 nan 0.000 0.453 231 T N -0.833 113.704 114.554 -0.029 0.000 2.833 231 T HA 0.002 4.351 4.350 -0.003 0.000 0.269 231 T C 2.178 176.899 174.700 0.036 0.000 1.054 231 T CA 1.258 63.359 62.100 0.002 0.000 1.135 231 T CB -0.249 68.622 68.868 0.005 0.000 0.869 231 T HN 0.350 nan 8.240 nan 0.000 0.466 232 L N 0.268 121.540 121.223 0.081 0.000 2.023 232 L HA 0.022 4.360 4.340 -0.003 0.000 0.205 232 L C 3.318 180.222 176.870 0.056 0.000 1.073 232 L CA 1.290 56.200 54.840 0.117 0.000 0.745 232 L CB -0.408 41.801 42.059 0.251 0.000 0.900 232 L HN 0.175 nan 8.230 nan 0.000 0.435 233 R N -0.045 120.476 120.500 0.036 0.000 2.117 233 R HA -0.187 4.151 4.340 -0.003 0.000 0.243 233 R C 1.972 178.261 176.300 -0.019 0.000 1.143 233 R CA 1.551 57.640 56.100 -0.019 0.000 0.968 233 R CB -0.554 29.731 30.300 -0.024 0.000 0.863 233 R HN 0.405 nan 8.270 nan 0.000 0.444 234 N N 0.336 119.036 118.700 -0.000 0.000 2.223 234 N HA -0.094 4.644 4.740 -0.003 0.000 0.185 234 N C 1.330 176.850 175.510 0.017 0.000 1.016 234 N CA 1.592 54.645 53.050 0.005 0.000 0.863 234 N CB -0.064 38.422 38.487 -0.003 0.000 0.983 234 N HN 0.215 nan 8.380 nan 0.000 0.429 235 S N -0.615 115.094 115.700 0.016 0.000 2.605 235 S HA 0.018 4.486 4.470 -0.003 0.000 0.217 235 S C 0.291 174.930 174.600 0.065 0.000 0.958 235 S CA -0.326 57.880 58.200 0.010 0.000 0.919 235 S CB -0.359 62.830 63.200 -0.018 0.000 0.780 235 S HN 0.346 nan 8.310 nan 0.000 0.507 236 H N 2.715 121.759 119.070 -0.045 0.000 2.527 236 H HA -0.167 4.387 4.556 -0.003 0.000 0.321 236 H C -0.461 174.818 175.328 -0.082 0.000 1.092 236 H CA 0.743 56.763 56.048 -0.047 0.000 1.118 236 H CB -1.686 28.048 29.762 -0.048 0.000 1.536 236 H HN 0.695 nan 8.280 nan 0.000 0.407 237 S N 0.831 116.528 115.700 -0.005 0.000 2.508 237 S HA 0.656 5.124 4.470 -0.003 0.000 0.284 237 S C 0.186 174.673 174.600 -0.188 0.000 1.192 237 S CA -0.832 57.294 58.200 -0.124 0.000 1.070 237 S CB 2.750 65.841 63.200 -0.182 0.000 1.004 237 S HN 0.469 nan 8.310 nan 0.000 0.493 238 E N 0.755 120.769 120.200 -0.309 0.000 2.355 238 E HA 0.612 4.960 4.350 -0.003 0.000 0.261 238 E C -1.519 174.747 176.600 -0.557 0.000 0.943 238 E CA -0.856 55.401 56.400 -0.238 0.000 0.806 238 E CB 1.229 30.868 29.700 -0.100 0.000 1.286 238 E HN 0.606 nan 8.360 nan 0.000 0.424 239 F N 1.152 121.103 119.950 0.002 0.000 2.507 239 F HA 0.341 4.866 4.527 -0.003 0.000 0.328 239 F C -0.814 174.993 175.800 0.012 0.000 1.136 239 F CA -0.899 57.117 58.000 0.026 0.000 0.930 239 F CB 1.230 40.287 39.000 0.095 0.000 1.166 239 F HN 0.141 nan 8.300 nan 0.000 0.436 240 L N 4.739 126.019 121.223 0.095 0.000 2.296 240 L HA 0.761 5.099 4.340 -0.003 0.000 0.286 240 L C -1.045 175.877 176.870 0.086 0.000 1.023 240 L CA -0.780 54.068 54.840 0.012 0.000 0.812 240 L CB 1.530 43.559 42.059 -0.050 0.000 1.223 240 L HN 0.367 nan 8.230 nan 0.000 0.421 241 V N 6.619 126.567 119.914 0.057 0.000 2.384 241 V HA 0.469 4.588 4.120 -0.003 0.000 0.287 241 V C -0.170 176.016 176.094 0.153 0.000 1.020 241 V CA -0.571 61.823 62.300 0.156 0.000 0.850 241 V CB 1.570 33.555 31.823 0.270 0.000 0.987 241 V HN 0.559 nan 8.190 nan 0.000 0.436 242 L N 5.614 126.962 121.223 0.207 0.000 2.319 242 L HA 0.576 4.914 4.340 -0.003 0.000 0.281 242 L C -0.812 176.244 176.870 0.309 0.000 1.005 242 L CA -0.295 54.675 54.840 0.217 0.000 0.828 242 L CB 1.584 43.717 42.059 0.123 0.000 1.227 242 L HN 0.618 nan 8.230 nan 0.000 0.415 243 F N 3.405 123.490 119.950 0.224 0.000 2.450 243 F HA 0.739 5.264 4.527 -0.003 0.000 0.332 243 F C 0.033 175.963 175.800 0.217 0.000 1.093 243 F CA -0.124 57.980 58.000 0.173 0.000 1.003 243 F CB 1.854 40.922 39.000 0.114 0.000 1.151 243 F HN 0.493 nan 8.300 nan 0.000 0.474 244 T N 2.036 116.119 114.554 -0.785 0.000 2.853 244 T HA 0.883 5.231 4.350 -0.003 0.000 0.311 244 T C -0.743 173.563 174.700 -0.657 0.000 1.307 244 T CA -0.320 61.519 62.100 -0.436 0.000 1.019 244 T CB 1.346 70.209 68.868 -0.008 0.000 1.264 244 T HN 1.355 nan 8.240 nan 0.000 0.497 245 G N 0.220 108.904 108.800 -0.193 0.000 2.451 245 G HA2 0.468 4.426 3.960 -0.003 0.000 0.292 245 G HA3 0.468 4.426 3.960 -0.003 0.000 0.292 245 G C -2.045 172.953 174.900 0.163 0.000 1.427 245 G CA -0.920 44.171 45.100 -0.015 0.000 0.792 245 G HN 1.178 nan 8.290 nan 0.000 0.498 246 H N 0.254 119.386 119.070 0.102 0.000 2.640 246 H HA 0.501 5.055 4.556 -0.003 0.000 0.297 246 H C -0.304 175.123 175.328 0.165 0.000 1.073 246 H CA -0.523 55.603 56.048 0.131 0.000 1.305 246 H CB 0.492 30.305 29.762 0.086 0.000 1.404 246 H HN 0.446 nan 8.280 nan 0.000 0.459 247 H N 4.615 123.628 119.070 -0.094 0.000 2.742 247 H HA 0.028 4.583 4.556 -0.003 0.000 0.302 247 H C 0.713 175.997 175.328 -0.072 0.000 1.069 247 H CA 0.345 56.403 56.048 0.017 0.000 1.446 247 H CB 0.726 30.589 29.762 0.168 0.000 1.462 247 H HN 0.918 nan 8.280 nan 0.000 0.499 248 E N 3.366 123.661 120.200 0.158 0.000 2.110 248 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 248 E C 1.999 178.636 176.600 0.062 0.000 0.988 248 E CA 1.120 57.600 56.400 0.133 0.000 0.804 248 E CB 0.228 29.965 29.700 0.061 0.000 0.745 248 E HN 0.768 nan 8.360 nan 0.000 0.458 249 A N 0.742 123.603 122.820 0.069 0.000 1.884 249 A HA -0.208 4.110 4.320 -0.003 0.000 0.219 249 A C 1.784 179.064 177.584 -0.507 0.000 1.197 249 A CA 1.652 53.435 52.037 -0.424 0.000 0.637 249 A CB -0.800 17.564 19.000 -1.061 0.000 0.827 249 A HN 0.288 nan 8.150 nan 0.000 0.450 250 F N -1.679 118.236 119.950 -0.059 0.000 2.749 250 F HA 0.478 5.004 4.527 -0.003 0.000 0.300 250 F C 1.491 177.260 175.800 -0.053 0.000 1.103 250 F CA 0.411 58.356 58.000 -0.090 0.000 1.342 250 F CB 0.078 38.981 39.000 -0.161 0.000 1.098 250 F HN 0.321 nan 8.300 nan 0.000 0.586 251 A N 1.211 124.074 122.820 0.072 0.000 2.745 251 A HA -0.256 4.063 4.320 -0.003 0.000 0.296 251 A C 0.220 177.802 177.584 -0.003 0.000 1.500 251 A CA 1.317 53.419 52.037 0.108 0.000 0.766 251 A CB -2.075 17.025 19.000 0.167 0.000 1.030 251 A HN 0.598 nan 8.150 nan 0.000 0.489 252 Q N -0.591 119.022 119.800 -0.312 0.000 2.522 252 Q HA 0.377 4.715 4.340 -0.003 0.000 0.285 252 Q C -0.833 175.013 176.000 -0.257 0.000 0.982 252 Q CA -0.847 54.857 55.803 -0.164 0.000 0.805 252 Q CB 0.945 29.677 28.738 -0.010 0.000 1.457 252 Q HN 0.619 nan 8.270 nan 0.000 0.394 253 N N 0.481 119.133 118.700 -0.079 0.000 2.525 253 N HA 0.381 5.120 4.740 -0.003 0.000 0.271 253 N C -0.648 174.836 175.510 -0.043 0.000 1.194 253 N CA 0.266 53.306 53.050 -0.015 0.000 0.964 253 N CB 1.330 39.842 38.487 0.042 0.000 1.126 253 N HN 0.390 nan 8.380 nan 0.000 0.452 254 V N -0.970 118.968 119.914 0.040 0.000 3.078 254 V HA 0.686 4.805 4.120 -0.003 0.000 0.311 254 V C -0.620 175.586 176.094 0.188 0.000 1.138 254 V CA -0.872 61.463 62.300 0.058 0.000 1.007 254 V CB 2.080 34.073 31.823 0.283 0.000 1.045 254 V HN 0.960 nan 8.190 nan 0.000 0.432 255 H N 0.680 119.887 119.070 0.228 0.000 2.933 255 H HA 0.961 5.516 4.556 -0.003 0.000 0.310 255 H C -0.854 174.680 175.328 0.343 0.000 1.351 255 H CA -0.868 55.365 56.048 0.307 0.000 1.137 255 H CB 2.000 31.865 29.762 0.172 0.000 1.853 255 H HN 1.355 nan 8.280 nan 0.000 0.539 256 A N 1.220 124.374 122.820 0.557 0.000 2.566 256 A HA 0.623 4.941 4.320 -0.003 0.000 0.297 256 A C -1.310 176.518 177.584 0.406 0.000 1.059 256 A CA -1.049 51.275 52.037 0.479 0.000 0.691 256 A CB 1.903 21.256 19.000 0.589 0.000 1.282 256 A HN 0.802 nan 8.150 nan 0.000 0.401 257 R N 1.025 121.604 120.500 0.131 0.000 2.744 257 R HA 0.871 5.209 4.340 -0.003 0.000 0.279 257 R C -0.878 175.182 176.300 -0.400 0.000 0.977 257 R CA -0.791 55.263 56.100 -0.078 0.000 0.906 257 R CB 1.624 31.867 30.300 -0.094 0.000 1.197 257 R HN 0.825 nan 8.270 nan 0.000 0.463 258 H N 0.056 118.707 119.070 -0.699 0.000 3.016 258 H HA 0.790 5.344 4.556 -0.003 0.000 0.362 258 H C -1.777 173.207 175.328 -0.575 0.000 1.233 258 H CA -0.388 55.139 56.048 -0.869 0.000 1.124 258 H CB 2.331 31.119 29.762 -1.624 0.000 1.850 258 H HN 0.918 nan 8.280 nan 0.000 0.549 259 A N 2.551 124.744 122.820 -1.045 0.000 2.475 259 A HA 0.641 4.959 4.320 -0.003 0.000 0.301 259 A C -1.945 175.184 177.584 -0.758 0.000 1.059 259 A CA -0.518 51.135 52.037 -0.640 0.000 0.710 259 A CB 0.998 19.774 19.000 -0.374 0.000 1.288 259 A HN 0.570 nan 8.150 nan 0.000 0.408 260 Y N 0.706 120.972 120.300 -0.056 0.000 2.499 260 Y HA 0.557 5.105 4.550 -0.003 0.000 0.347 260 Y C 0.870 176.821 175.900 0.084 0.000 0.987 260 Y CA -0.481 57.635 58.100 0.028 0.000 1.044 260 Y CB 2.520 41.039 38.460 0.100 0.000 1.245 260 Y HN 0.797 nan 8.280 nan 0.000 0.461 261 S N -0.588 115.244 115.700 0.221 0.000 2.687 261 S HA 0.204 4.672 4.470 -0.003 0.000 0.283 261 S C 1.107 175.822 174.600 0.191 0.000 1.170 261 S CA -0.601 57.687 58.200 0.146 0.000 1.008 261 S CB 0.865 64.096 63.200 0.051 0.000 1.026 261 S HN 0.969 nan 8.310 nan 0.000 0.541 262 C N 0.189 119.584 119.300 0.158 0.000 2.392 262 C HA -0.151 4.308 4.460 -0.003 0.000 0.276 262 C C 1.998 177.077 174.990 0.147 0.000 1.212 262 C CA 1.122 60.258 59.018 0.196 0.000 1.791 262 C CB -1.644 26.172 27.740 0.126 0.000 2.063 262 C HN 0.952 nan 8.230 nan 0.000 0.481 263 D N 1.163 121.618 120.400 0.093 0.000 2.349 263 D HA -0.087 4.551 4.640 -0.003 0.000 0.224 263 D C 1.213 177.546 176.300 0.055 0.000 1.029 263 D CA 0.599 54.645 54.000 0.076 0.000 0.879 263 D CB -0.583 40.243 40.800 0.042 0.000 0.906 263 D HN 0.733 nan 8.370 nan 0.000 0.528 264 E N 0.632 120.862 120.200 0.051 0.000 2.476 264 E HA 0.196 4.544 4.350 -0.003 0.000 0.196 264 E C 0.484 177.010 176.600 -0.124 0.000 1.029 264 E CA -0.196 56.214 56.400 0.018 0.000 0.896 264 E CB 0.786 30.569 29.700 0.138 0.000 1.012 264 E HN 0.404 nan 8.360 nan 0.000 0.475 265 I N 2.269 122.749 120.570 -0.150 0.000 2.301 265 I HA 0.189 4.358 4.170 -0.003 0.000 0.292 265 I C 0.176 176.119 176.117 -0.290 0.000 1.046 265 I CA -0.441 60.644 61.300 -0.358 0.000 1.282 265 I CB 0.812 38.509 38.000 -0.504 0.000 1.409 265 I HN -0.103 nan 8.210 nan 0.000 0.484 266 I N 6.390 126.761 120.570 -0.333 0.000 2.269 266 I HA 0.105 4.273 4.170 -0.003 0.000 0.293 266 I C -0.527 175.448 176.117 -0.236 0.000 1.106 266 I CA -0.360 60.816 61.300 -0.207 0.000 1.248 266 I CB 0.128 37.983 38.000 -0.241 0.000 1.444 266 I HN 0.490 nan 8.210 nan 0.000 0.497 267 W N 5.639 126.838 121.300 -0.168 0.000 2.251 267 W HA 0.359 5.017 4.660 -0.003 0.000 0.327 267 W C 1.504 177.917 176.519 -0.177 0.000 1.361 267 W CA 0.898 58.148 57.345 -0.159 0.000 1.234 267 W CB 0.281 29.673 29.460 -0.113 0.000 1.212 267 W HN 0.765 nan 8.180 nan 0.000 0.557 268 G N 1.661 110.446 108.800 -0.025 0.000 2.234 268 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.260 268 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.260 268 G C 0.674 175.354 174.900 -0.366 0.000 0.987 268 G CA -0.177 44.843 45.100 -0.133 0.000 0.625 268 G HN 1.014 nan 8.290 nan 0.000 0.532 269 G N -0.665 107.920 108.800 -0.358 0.000 2.594 269 G HA2 0.512 4.470 3.960 -0.003 0.000 0.243 269 G HA3 0.512 4.470 3.960 -0.003 0.000 0.243 269 G C -0.540 173.971 174.900 -0.648 0.000 1.229 269 G CA 0.109 44.961 45.100 -0.414 0.000 0.843 269 G HN 0.680 nan 8.290 nan 0.000 0.578 270 H N -0.900 118.052 119.070 -0.196 0.000 2.782 270 H HA 0.283 4.837 4.556 -0.003 0.000 0.347 270 H C -0.789 174.435 175.328 -0.173 0.000 1.038 270 H CA -0.622 55.341 56.048 -0.141 0.000 1.255 270 H CB 1.508 31.253 29.762 -0.027 0.000 1.623 270 H HN 0.400 nan 8.280 nan 0.000 0.525 271 F N 2.158 122.130 119.950 0.035 0.000 2.578 271 F HA 0.013 4.538 4.527 -0.003 0.000 0.376 271 F C 0.799 176.606 175.800 0.010 0.000 1.085 271 F CA -0.038 57.942 58.000 -0.033 0.000 1.260 271 F CB 0.326 39.266 39.000 -0.099 0.000 1.095 271 F HN 0.240 nan 8.300 nan 0.000 0.573 272 V N 2.757 122.777 119.914 0.177 0.000 3.432 272 V HA -0.096 4.022 4.120 -0.003 0.000 0.304 272 V C 0.176 176.336 176.094 0.110 0.000 1.107 272 V CA 0.034 62.403 62.300 0.115 0.000 1.153 272 V CB 0.943 32.812 31.823 0.076 0.000 1.072 272 V HN 0.621 nan 8.190 nan 0.000 0.485 273 D N -0.142 120.309 120.400 0.086 0.000 2.229 273 D HA 0.413 5.051 4.640 -0.003 0.000 0.249 273 D C 0.281 176.579 176.300 -0.003 0.000 1.027 273 D CA -0.210 53.838 54.000 0.079 0.000 0.923 273 D CB 1.881 42.763 40.800 0.137 0.000 1.174 273 D HN 0.257 nan 8.370 nan 0.000 0.443 274 V N -0.211 119.616 119.914 -0.145 0.000 3.380 274 V HA 0.466 4.584 4.120 -0.003 0.000 0.307 274 V C 0.005 175.862 176.094 -0.394 0.000 1.434 274 V CA -0.449 61.689 62.300 -0.271 0.000 1.075 274 V CB -1.023 30.586 31.823 -0.357 0.000 0.954 274 V HN 0.240 nan 8.190 nan 0.000 0.444 275 F N 0.996 120.970 119.950 0.041 0.000 2.415 275 F HA 0.756 5.281 4.527 -0.002 0.000 0.348 275 F C 0.675 176.488 175.800 0.023 0.000 1.119 275 F CA -0.287 57.729 58.000 0.027 0.000 1.069 275 F CB 2.008 41.024 39.000 0.027 0.000 1.124 275 F HN -0.082 nan 8.300 nan 0.000 0.472 276 T N 0.962 115.635 114.554 0.198 0.000 2.916 276 T HA 0.489 4.837 4.350 -0.003 0.000 0.292 276 T C -0.671 174.084 174.700 0.093 0.000 1.064 276 T CA -0.837 61.328 62.100 0.109 0.000 1.011 276 T CB 1.861 70.768 68.868 0.064 0.000 1.152 276 T HN 0.373 nan 8.240 nan 0.000 0.510 277 T N 2.393 116.983 114.554 0.061 0.000 2.770 277 T HA 0.532 4.880 4.350 -0.003 0.000 0.283 277 T C 0.358 175.077 174.700 0.033 0.000 0.988 277 T CA -0.644 61.482 62.100 0.043 0.000 0.957 277 T CB 0.424 69.312 68.868 0.033 0.000 0.930 277 T HN 0.310 nan 8.240 nan 0.000 0.443 278 L N 4.647 125.887 121.223 0.028 0.000 2.474 278 L HA 0.187 4.525 4.340 -0.003 0.000 0.259 278 L C -0.535 176.344 176.870 0.016 0.000 1.232 278 L CA -1.741 53.111 54.840 0.020 0.000 0.821 278 L CB 0.284 42.353 42.059 0.017 0.000 1.108 278 L HN 0.417 nan 8.230 nan 0.000 0.495 279 P HA -0.209 nan 4.420 nan 0.000 0.216 279 P C 0.854 178.159 177.300 0.008 0.000 1.150 279 P CA 1.302 64.408 63.100 0.010 0.000 0.837 279 P CB 0.104 31.809 31.700 0.008 0.000 0.786 280 D N -0.290 120.115 120.400 0.008 0.000 2.309 280 D HA -0.078 4.560 4.640 -0.003 0.000 0.212 280 D C 1.473 177.777 176.300 0.006 0.000 0.968 280 D CA 1.584 55.587 54.000 0.006 0.000 0.882 280 D CB -0.789 40.014 40.800 0.005 0.000 0.918 280 D HN 0.261 nan 8.370 nan 0.000 0.503 281 G N 0.291 109.096 108.800 0.009 0.000 2.141 281 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.242 281 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.242 281 G C 0.034 174.938 174.900 0.008 0.000 0.982 281 G CA 0.172 45.277 45.100 0.008 0.000 0.662 281 G HN 0.593 nan 8.290 nan 0.000 0.527 282 R N 0.349 120.856 120.500 0.011 0.000 2.312 282 R HA 0.733 5.071 4.340 -0.003 0.000 0.311 282 R C 0.408 176.721 176.300 0.022 0.000 1.004 282 R CA -1.034 55.073 56.100 0.012 0.000 0.902 282 R CB 1.468 31.773 30.300 0.009 0.000 1.073 282 R HN 0.094 nan 8.270 nan 0.000 0.457 283 R N 1.214 121.729 120.500 0.025 0.000 2.784 283 R HA 0.364 4.702 4.340 -0.003 0.000 0.266 283 R C -0.239 176.101 176.300 0.067 0.000 1.044 283 R CA 0.190 56.320 56.100 0.049 0.000 1.151 283 R CB 1.064 31.385 30.300 0.036 0.000 1.037 283 R HN 0.848 nan 8.270 nan 0.000 0.478 284 A N 1.383 124.269 122.820 0.109 0.000 2.609 284 A HA 0.559 4.877 4.320 -0.003 0.000 0.291 284 A C -1.786 175.868 177.584 0.117 0.000 1.096 284 A CA -0.686 51.404 52.037 0.089 0.000 0.684 284 A CB 1.689 20.717 19.000 0.047 0.000 1.282 284 A HN 0.450 nan 8.150 nan 0.000 0.412 285 L N 0.925 122.167 121.223 0.031 0.000 2.349 285 L HA 0.681 5.020 4.340 -0.003 0.000 0.278 285 L C -1.336 175.476 176.870 -0.096 0.000 0.996 285 L CA -0.115 54.674 54.840 -0.085 0.000 0.825 285 L CB 1.692 43.690 42.059 -0.100 0.000 1.243 285 L HN 0.641 nan 8.230 nan 0.000 0.412 286 D N 4.722 125.050 120.400 -0.120 0.000 2.473 286 D HA 0.228 4.866 4.640 -0.003 0.000 0.226 286 D C 0.693 176.947 176.300 -0.078 0.000 1.089 286 D CA -0.105 53.851 54.000 -0.073 0.000 0.883 286 D CB 0.710 41.486 40.800 -0.039 0.000 1.029 286 D HN 0.654 nan 8.370 nan 0.000 0.517 287 L N 2.446 123.621 121.223 -0.079 0.000 2.675 287 L HA 0.139 4.477 4.340 -0.003 0.000 0.238 287 L C 2.169 179.052 176.870 0.022 0.000 1.155 287 L CA 0.249 55.048 54.840 -0.068 0.000 0.881 287 L CB 0.100 42.066 42.059 -0.154 0.000 1.008 287 L HN 0.423 nan 8.230 nan 0.000 0.443 288 G N 0.370 109.186 108.800 0.026 0.000 2.421 288 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.217 288 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.217 288 G C 1.619 176.573 174.900 0.090 0.000 1.143 288 G CA 0.145 45.283 45.100 0.063 0.000 0.784 288 G HN 0.355 nan 8.290 nan 0.000 0.541 289 K N -0.336 120.102 120.400 0.062 0.000 2.432 289 K HA 0.095 4.413 4.320 -0.003 0.000 0.196 289 K C 1.907 178.556 176.600 0.082 0.000 1.038 289 K CA 0.062 56.387 56.287 0.063 0.000 0.986 289 K CB -0.180 32.335 32.500 0.026 0.000 0.782 289 K HN 0.270 nan 8.250 nan 0.000 0.485 290 F N 2.011 121.904 119.950 -0.095 0.000 2.147 290 F HA -0.276 4.249 4.527 -0.003 0.000 0.301 290 F C 1.861 177.554 175.800 -0.178 0.000 1.084 290 F CA 1.737 59.613 58.000 -0.206 0.000 1.268 290 F CB -0.012 38.784 39.000 -0.340 0.000 1.009 290 F HN 0.188 nan 8.300 nan 0.000 0.486 291 H N -0.412 118.691 119.070 0.055 0.000 2.551 291 H HA 0.217 4.772 4.556 -0.003 0.000 0.271 291 H C 0.046 175.405 175.328 0.051 0.000 0.984 291 H CA 0.044 56.107 56.048 0.025 0.000 1.164 291 H CB -0.224 29.598 29.762 0.101 0.000 1.437 291 H HN 0.351 nan 8.280 nan 0.000 0.550 292 E N 1.395 121.678 120.200 0.138 0.000 2.259 292 E HA 0.280 4.628 4.350 -0.003 0.000 0.281 292 E C -0.242 176.390 176.600 0.053 0.000 1.037 292 E CA -0.215 56.239 56.400 0.090 0.000 0.854 292 E CB 1.337 31.081 29.700 0.074 0.000 1.051 292 E HN 0.206 nan 8.360 nan 0.000 0.409 293 I N 3.015 123.562 120.570 -0.037 0.000 2.382 293 I HA 0.312 4.480 4.170 -0.003 0.000 0.286 293 I C 0.253 176.319 176.117 -0.085 0.000 1.002 293 I CA -0.828 60.376 61.300 -0.160 0.000 1.135 293 I CB 1.548 39.340 38.000 -0.346 0.000 1.288 293 I HN 0.496 nan 8.210 nan 0.000 0.448 294 A N 5.820 128.622 122.820 -0.031 0.000 2.466 294 A HA 0.440 4.758 4.320 -0.003 0.000 0.238 294 A C -0.183 177.402 177.584 0.002 0.000 1.074 294 A CA 0.371 52.418 52.037 0.017 0.000 0.774 294 A CB 0.950 19.993 19.000 0.071 0.000 1.015 294 A HN 0.810 nan 8.150 nan 0.000 0.498 295 Q N 0.000 119.810 119.800 0.017 0.000 2.315 295 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 295 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 295 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 295 Q HN 0.000 nan 8.270 nan 0.000 0.481