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 2cze_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVLALDVYE GERAIKIAKS VKDYISMIKV NWPLILGSGV DIIRRLKEET DATA SEQUENCE GVEIIADLKL ADIPNTNRLI ARKVFGAGAD YVIVHTFVGR DSVMAVKELG DATA SEQUENCE EIIMVVEMSH PGALEFINPL TDRFIEVANE IEPFGVIAPG TRPERIGYIR DATA SEQUENCE DRLKEGIKIL APGIGAQGGK AKDAVKAGAD YIIVGRAIYN APNPREAAKA DATA SEQUENCE IYDEIRGV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.397 176.300 0.161 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.149 0.000 1.302 2 I N 3.022 123.716 120.570 0.207 0.000 2.365 2 I HA 0.444 4.611 4.170 -0.006 0.000 0.291 2 I C -0.308 175.928 176.117 0.198 0.000 1.004 2 I CA -0.956 60.462 61.300 0.196 0.000 1.311 2 I CB 1.476 39.592 38.000 0.194 0.000 1.401 2 I HN 0.351 nan 8.210 nan 0.000 0.491 3 V N 7.333 127.345 119.914 0.162 0.000 2.347 3 V HA 0.215 4.332 4.120 -0.006 0.000 0.280 3 V C -0.114 176.026 176.094 0.076 0.000 1.021 3 V CA -0.670 61.689 62.300 0.098 0.000 0.847 3 V CB 1.584 33.432 31.823 0.042 0.000 0.990 3 V HN 0.412 nan 8.190 nan 0.000 0.444 4 L N 5.848 127.112 121.223 0.069 0.000 2.315 4 L HA 0.613 4.950 4.340 -0.006 0.000 0.283 4 L C 0.686 177.592 176.870 0.061 0.000 1.089 4 L CA 0.272 55.157 54.840 0.074 0.000 0.833 4 L CB 0.793 42.897 42.059 0.075 0.000 1.170 4 L HN 0.712 nan 8.230 nan 0.000 0.442 5 A N 5.931 128.804 122.820 0.088 0.000 2.527 5 A HA 0.370 4.687 4.320 -0.006 0.000 0.313 5 A C -0.224 177.434 177.584 0.124 0.000 1.410 5 A CA -0.465 51.622 52.037 0.082 0.000 1.060 5 A CB -0.291 18.767 19.000 0.097 0.000 1.137 5 A HN 0.660 nan 8.150 nan 0.000 0.542 6 L N 3.031 124.262 121.223 0.013 0.000 2.423 6 L HA 0.236 4.573 4.340 -0.006 0.000 0.249 6 L C -0.472 176.264 176.870 -0.224 0.000 1.276 6 L CA 0.074 54.861 54.840 -0.087 0.000 1.199 6 L CB -0.134 41.884 42.059 -0.068 0.000 1.407 6 L HN 0.495 nan 8.230 nan 0.000 0.410 7 D N 2.447 122.626 120.400 -0.369 0.000 2.896 7 D HA 0.156 4.792 4.640 -0.006 0.000 0.240 7 D C 0.050 175.945 176.300 -0.675 0.000 1.193 7 D CA 0.216 53.979 54.000 -0.395 0.000 0.983 7 D CB 0.389 41.103 40.800 -0.142 0.000 1.074 7 D HN 0.252 nan 8.370 nan 0.000 0.496 8 V N -2.404 117.174 119.914 -0.561 0.000 2.960 8 V HA 0.405 4.522 4.120 -0.006 0.000 0.315 8 V C 0.730 176.660 176.094 -0.274 0.000 1.087 8 V CA -0.858 61.142 62.300 -0.501 0.000 0.982 8 V CB 1.502 33.089 31.823 -0.393 0.000 1.039 8 V HN 0.117 nan 8.190 nan 0.000 0.437 9 Y N -0.085 120.159 120.300 -0.095 0.000 2.337 9 Y HA 0.175 4.722 4.550 -0.006 0.000 0.293 9 Y C 1.074 176.948 175.900 -0.044 0.000 1.123 9 Y CA 0.298 58.368 58.100 -0.051 0.000 1.201 9 Y CB 0.292 38.735 38.460 -0.029 0.000 1.011 9 Y HN 0.656 nan 8.280 nan 0.000 0.545 10 E N 0.356 120.619 120.200 0.105 0.000 2.257 10 E HA 0.101 4.448 4.350 -0.006 0.000 0.278 10 E C 1.093 177.702 176.600 0.014 0.000 1.049 10 E CA 0.303 56.735 56.400 0.052 0.000 0.876 10 E CB 1.110 30.833 29.700 0.038 0.000 1.035 10 E HN 0.307 nan 8.360 nan 0.000 0.419 11 G N 3.222 112.031 108.800 0.016 0.000 2.421 11 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.216 11 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.216 11 G C 1.145 176.043 174.900 -0.003 0.000 1.171 11 G CA 0.225 45.326 45.100 0.002 0.000 0.775 11 G HN 0.392 nan 8.290 nan 0.000 0.543 12 E N 0.180 120.380 120.200 0.002 0.000 2.110 12 E HA -0.098 4.248 4.350 -0.006 0.000 0.193 12 E C 2.439 179.038 176.600 -0.001 0.000 0.988 12 E CA 0.534 56.934 56.400 0.001 0.000 0.804 12 E CB -0.240 29.463 29.700 0.004 0.000 0.745 12 E HN 0.484 nan 8.360 nan 0.000 0.458 13 R N 0.549 121.048 120.500 -0.002 0.000 2.081 13 R HA -0.089 4.247 4.340 -0.006 0.000 0.235 13 R C 2.180 178.470 176.300 -0.016 0.000 1.131 13 R CA 1.348 57.445 56.100 -0.005 0.000 0.960 13 R CB -0.132 30.163 30.300 -0.008 0.000 0.856 13 R HN 0.107 nan 8.270 nan 0.000 0.436 14 A N 1.183 123.986 122.820 -0.029 0.000 1.902 14 A HA -0.124 4.192 4.320 -0.006 0.000 0.217 14 A C 2.168 179.741 177.584 -0.019 0.000 1.181 14 A CA 1.370 53.383 52.037 -0.040 0.000 0.623 14 A CB -0.482 18.486 19.000 -0.053 0.000 0.818 14 A HN 0.363 nan 8.150 nan 0.000 0.443 15 I N -0.581 119.982 120.570 -0.013 0.000 2.226 15 I HA -0.258 3.908 4.170 -0.006 0.000 0.245 15 I C 2.518 178.634 176.117 -0.002 0.000 1.100 15 I CA 1.840 63.135 61.300 -0.007 0.000 1.374 15 I CB -0.179 37.817 38.000 -0.007 0.000 1.057 15 I HN 0.299 nan 8.210 nan 0.000 0.413 16 K N 1.812 122.213 120.400 0.001 0.000 2.026 16 K HA -0.140 4.177 4.320 -0.006 0.000 0.208 16 K C 1.849 178.457 176.600 0.013 0.000 1.048 16 K CA 1.732 58.023 56.287 0.006 0.000 0.929 16 K CB -0.423 32.082 32.500 0.008 0.000 0.713 16 K HN 0.247 nan 8.250 nan 0.000 0.439 17 I N 0.496 121.077 120.570 0.017 0.000 2.179 17 I HA -0.273 3.893 4.170 -0.006 0.000 0.242 17 I C 2.323 178.459 176.117 0.033 0.000 1.088 17 I CA 1.242 62.562 61.300 0.033 0.000 1.357 17 I CB -0.470 37.556 38.000 0.044 0.000 1.051 17 I HN 0.300 nan 8.210 nan 0.000 0.409 18 A N 0.978 123.810 122.820 0.020 0.000 1.883 18 A HA -0.254 4.062 4.320 -0.006 0.000 0.217 18 A C 2.310 179.900 177.584 0.010 0.000 1.186 18 A CA 1.867 53.915 52.037 0.017 0.000 0.624 18 A CB -0.534 18.469 19.000 0.005 0.000 0.822 18 A HN 0.336 nan 8.150 nan 0.000 0.444 19 K N 0.295 120.696 120.400 0.003 0.000 2.097 19 K HA -0.131 4.185 4.320 -0.006 0.000 0.206 19 K C 2.351 178.947 176.600 -0.006 0.000 1.049 19 K CA 1.638 57.922 56.287 -0.006 0.000 0.933 19 K CB -0.253 32.244 32.500 -0.006 0.000 0.717 19 K HN 0.673 nan 8.250 nan 0.000 0.442 20 S N 0.637 116.343 115.700 0.010 0.000 2.447 20 S HA -0.075 4.392 4.470 -0.006 0.000 0.233 20 S C 1.855 176.478 174.600 0.037 0.000 1.006 20 S CA 1.020 59.232 58.200 0.021 0.000 0.957 20 S CB -0.280 62.940 63.200 0.034 0.000 0.773 20 S HN 0.190 nan 8.310 nan 0.000 0.507 21 V N -1.839 118.100 119.914 0.043 0.000 3.427 21 V HA 0.421 4.537 4.120 -0.006 0.000 0.305 21 V C 1.859 177.960 176.094 0.011 0.000 1.412 21 V CA 0.149 62.499 62.300 0.082 0.000 1.086 21 V CB -0.462 31.430 31.823 0.114 0.000 0.964 21 V HN 0.372 nan 8.190 nan 0.000 0.439 22 K N 1.248 121.624 120.400 -0.040 0.000 2.089 22 K HA -0.289 4.028 4.320 -0.006 0.000 0.210 22 K C 1.640 178.142 176.600 -0.164 0.000 1.048 22 K CA 2.491 58.737 56.287 -0.069 0.000 0.926 22 K CB -0.282 32.179 32.500 -0.065 0.000 0.714 22 K HN 0.516 nan 8.250 nan 0.000 0.448 23 D N -0.497 119.700 120.400 -0.338 0.000 2.265 23 D HA -0.173 4.463 4.640 -0.006 0.000 0.208 23 D C 0.845 176.667 176.300 -0.797 0.000 0.977 23 D CA 1.277 54.907 54.000 -0.616 0.000 0.871 23 D CB -0.035 40.207 40.800 -0.929 0.000 0.925 23 D HN 0.485 nan 8.370 nan 0.000 0.485 24 Y N -0.165 120.024 120.300 -0.185 0.000 2.531 24 Y HA 0.269 4.816 4.550 -0.006 0.000 0.249 24 Y C 1.007 176.917 175.900 0.017 0.000 1.168 24 Y CA -0.666 57.281 58.100 -0.256 0.000 1.226 24 Y CB 0.352 38.654 38.460 -0.263 0.000 1.177 24 Y HN -0.093 nan 8.280 nan 0.000 0.527 25 I N -3.202 117.435 120.570 0.112 0.000 2.957 25 I HA 0.557 4.723 4.170 -0.006 0.000 0.310 25 I C 0.729 176.925 176.117 0.132 0.000 1.063 25 I CA -0.730 60.660 61.300 0.150 0.000 1.033 25 I CB 2.310 40.379 38.000 0.115 0.000 1.230 25 I HN -0.129 nan 8.210 nan 0.000 0.447 26 S N 2.636 118.437 115.700 0.168 0.000 2.539 26 S HA 0.473 4.939 4.470 -0.006 0.000 0.226 26 S C 0.435 175.116 174.600 0.135 0.000 1.054 26 S CA -0.213 58.093 58.200 0.177 0.000 0.910 26 S CB 0.196 63.564 63.200 0.280 0.000 0.818 26 S HN 0.705 nan 8.310 nan 0.000 0.490 27 M N 0.451 120.114 119.600 0.104 0.000 2.683 27 M HA 0.544 5.021 4.480 -0.006 0.000 0.274 27 M C -1.884 174.431 176.300 0.024 0.000 1.272 27 M CA -0.543 54.779 55.300 0.037 0.000 0.833 27 M CB 2.454 35.027 32.600 -0.046 0.000 1.708 27 M HN 0.034 nan 8.290 nan 0.000 0.463 28 I N 1.231 121.802 120.570 0.002 0.000 2.465 28 I HA 0.423 4.590 4.170 -0.006 0.000 0.291 28 I C -0.697 175.402 176.117 -0.030 0.000 1.014 28 I CA -0.659 60.639 61.300 -0.004 0.000 1.093 28 I CB 2.169 40.166 38.000 -0.005 0.000 1.267 28 I HN 0.521 nan 8.210 nan 0.000 0.431 29 K N 5.804 126.183 120.400 -0.034 0.000 2.307 29 K HA 0.646 4.963 4.320 -0.006 0.000 0.263 29 K C -1.450 175.105 176.600 -0.074 0.000 0.973 29 K CA -0.488 55.761 56.287 -0.062 0.000 0.846 29 K CB 1.597 34.062 32.500 -0.058 0.000 1.100 29 K HN 0.384 nan 8.250 nan 0.000 0.438 30 V N 4.055 123.903 119.914 -0.111 0.000 2.547 30 V HA 0.368 4.484 4.120 -0.006 0.000 0.299 30 V C -0.033 175.942 176.094 -0.198 0.000 1.040 30 V CA -0.920 61.301 62.300 -0.132 0.000 0.913 30 V CB 1.581 33.325 31.823 -0.132 0.000 0.992 30 V HN 0.829 nan 8.190 nan 0.000 0.449 31 N N 1.462 120.054 118.700 -0.181 0.000 2.890 31 N HA 0.360 5.096 4.740 -0.006 0.000 0.317 31 N C 0.521 175.923 175.510 -0.181 0.000 1.355 31 N CA -0.755 52.150 53.050 -0.243 0.000 0.803 31 N CB 1.539 39.959 38.487 -0.113 0.000 1.465 31 N HN 0.597 nan 8.380 nan 0.000 0.591 32 W N 0.621 121.912 121.300 -0.014 0.000 2.342 32 W HA -0.030 4.630 4.660 -0.001 0.000 0.297 32 W C -0.823 175.718 176.519 0.035 0.000 1.213 32 W CA 0.612 57.959 57.345 0.003 0.000 1.251 32 W CB -1.134 28.331 29.460 0.007 0.000 1.136 32 W HN 0.583 nan 8.180 nan 0.000 0.526 33 P HA -0.240 nan 4.420 nan 0.000 0.214 33 P C 1.736 179.182 177.300 0.242 0.000 1.163 33 P CA 1.424 64.676 63.100 0.254 0.000 0.889 33 P CB -0.267 31.458 31.700 0.041 0.000 0.790 34 L N -0.969 120.309 121.223 0.091 0.000 2.056 34 L HA -0.075 4.262 4.340 -0.006 0.000 0.207 34 L C 2.185 179.105 176.870 0.083 0.000 1.078 34 L CA 1.609 56.484 54.840 0.058 0.000 0.749 34 L CB -1.169 40.873 42.059 -0.029 0.000 0.901 34 L HN -0.121 nan 8.230 nan 0.000 0.433 35 I N -1.154 119.472 120.570 0.092 0.000 2.226 35 I HA -0.329 3.838 4.170 -0.006 0.000 0.245 35 I C 2.343 178.550 176.117 0.149 0.000 1.100 35 I CA 1.294 62.662 61.300 0.113 0.000 1.374 35 I CB -0.275 37.813 38.000 0.147 0.000 1.057 35 I HN 0.262 nan 8.210 nan 0.000 0.413 36 L N 0.178 121.515 121.223 0.190 0.000 2.056 36 L HA -0.110 4.227 4.340 -0.006 0.000 0.207 36 L C 2.639 179.546 176.870 0.063 0.000 1.078 36 L CA 1.598 56.510 54.840 0.120 0.000 0.749 36 L CB -0.960 41.168 42.059 0.115 0.000 0.901 36 L HN 0.294 nan 8.230 nan 0.000 0.433 37 G N -1.669 107.193 108.800 0.103 0.000 2.421 37 G HA2 -0.160 3.797 3.960 -0.006 0.000 0.217 37 G HA3 -0.160 3.797 3.960 -0.006 0.000 0.217 37 G C 1.518 176.446 174.900 0.046 0.000 1.143 37 G CA 0.923 46.062 45.100 0.065 0.000 0.784 37 G HN 0.372 nan 8.290 nan 0.000 0.541 38 S N -0.832 114.899 115.700 0.053 0.000 2.632 38 S HA 0.500 4.966 4.470 -0.006 0.000 0.237 38 S C 0.684 175.299 174.600 0.025 0.000 1.037 38 S CA 0.388 58.607 58.200 0.031 0.000 1.009 38 S CB 1.138 64.354 63.200 0.026 0.000 0.974 38 S HN 1.254 nan 8.310 nan 0.000 0.544 39 G N 0.838 109.660 108.800 0.037 0.000 2.692 39 G HA2 -0.154 3.803 3.960 -0.006 0.000 0.686 39 G HA3 -0.154 3.803 3.960 -0.006 0.000 0.686 39 G C 0.295 175.214 174.900 0.033 0.000 1.243 39 G CA -0.369 44.752 45.100 0.035 0.000 0.782 39 G HN 0.310 nan 8.290 nan 0.000 0.625 40 V N 0.471 120.408 119.914 0.038 0.000 2.720 40 V HA -0.084 4.033 4.120 -0.006 0.000 0.256 40 V C 2.313 178.407 176.094 -0.001 0.000 1.082 40 V CA 3.084 65.396 62.300 0.020 0.000 1.101 40 V CB -0.407 31.434 31.823 0.030 0.000 0.693 40 V HN 0.919 nan 8.190 nan 0.000 0.479 41 D N -0.554 119.848 120.400 0.004 0.000 2.309 41 D HA -0.169 4.468 4.640 -0.006 0.000 0.212 41 D C 1.759 178.054 176.300 -0.007 0.000 0.968 41 D CA 0.908 54.907 54.000 -0.002 0.000 0.882 41 D CB -0.237 40.564 40.800 0.002 0.000 0.918 41 D HN 0.495 nan 8.370 nan 0.000 0.503 42 I N 0.278 120.844 120.570 -0.007 0.000 2.423 42 I HA -0.202 3.965 4.170 -0.006 0.000 0.254 42 I C 1.772 177.876 176.117 -0.023 0.000 1.151 42 I CA 0.994 62.287 61.300 -0.012 0.000 1.421 42 I CB -0.123 37.871 38.000 -0.010 0.000 1.079 42 I HN 0.151 nan 8.210 nan 0.000 0.431 43 I N -0.055 120.496 120.570 -0.031 0.000 2.142 43 I HA -0.309 3.858 4.170 -0.006 0.000 0.240 43 I C 2.688 178.788 176.117 -0.029 0.000 1.078 43 I CA 1.516 62.792 61.300 -0.040 0.000 1.343 43 I CB -0.560 37.407 38.000 -0.055 0.000 1.046 43 I HN 0.218 nan 8.210 nan 0.000 0.405 44 R N 1.286 121.773 120.500 -0.021 0.000 2.081 44 R HA -0.172 4.165 4.340 -0.006 0.000 0.235 44 R C 2.472 178.764 176.300 -0.014 0.000 1.131 44 R CA 1.461 57.551 56.100 -0.016 0.000 0.960 44 R CB -0.149 30.145 30.300 -0.011 0.000 0.856 44 R HN 0.282 nan 8.270 nan 0.000 0.436 45 R N 0.280 120.772 120.500 -0.013 0.000 2.083 45 R HA -0.128 4.209 4.340 -0.006 0.000 0.237 45 R C 2.467 178.760 176.300 -0.013 0.000 1.137 45 R CA 1.690 57.783 56.100 -0.011 0.000 0.951 45 R CB -0.451 29.844 30.300 -0.009 0.000 0.851 45 R HN 0.282 nan 8.270 nan 0.000 0.434 46 L N 0.775 121.988 121.223 -0.016 0.000 2.046 46 L HA -0.191 4.145 4.340 -0.006 0.000 0.208 46 L C 2.684 179.546 176.870 -0.014 0.000 1.077 46 L CA 1.396 56.226 54.840 -0.016 0.000 0.747 46 L CB -0.375 41.672 42.059 -0.021 0.000 0.896 46 L HN 0.175 nan 8.230 nan 0.000 0.432 47 K N 0.326 120.716 120.400 -0.016 0.000 2.097 47 K HA -0.193 4.124 4.320 -0.006 0.000 0.205 47 K C 1.909 178.502 176.600 -0.012 0.000 1.050 47 K CA 1.393 57.671 56.287 -0.014 0.000 0.938 47 K CB 0.055 32.544 32.500 -0.018 0.000 0.718 47 K HN 0.332 nan 8.250 nan 0.000 0.442 48 E N 0.071 120.264 120.200 -0.012 0.000 2.106 48 E HA -0.144 4.202 4.350 -0.006 0.000 0.192 48 E C 1.771 178.365 176.600 -0.010 0.000 0.984 48 E CA 0.797 57.190 56.400 -0.010 0.000 0.806 48 E CB 0.181 29.875 29.700 -0.010 0.000 0.750 48 E HN 0.311 nan 8.360 nan 0.000 0.458 49 E N -0.376 119.818 120.200 -0.010 0.000 2.299 49 E HA -0.063 4.284 4.350 -0.006 0.000 0.193 49 E C 1.940 178.533 176.600 -0.011 0.000 0.998 49 E CA 1.327 57.721 56.400 -0.010 0.000 0.851 49 E CB 0.383 30.077 29.700 -0.009 0.000 0.795 49 E HN 0.366 nan 8.360 nan 0.000 0.492 50 T N -4.589 109.959 114.554 -0.011 0.000 2.964 50 T HA 0.299 4.645 4.350 -0.006 0.000 0.250 50 T C 1.554 176.248 174.700 -0.010 0.000 0.982 50 T CA 0.673 62.766 62.100 -0.012 0.000 0.959 50 T CB 0.685 69.548 68.868 -0.008 0.000 1.141 50 T HN 0.142 nan 8.240 nan 0.000 0.494 51 G N 1.128 109.923 108.800 -0.008 0.000 2.153 51 G HA2 -0.193 3.764 3.960 -0.006 0.000 0.252 51 G HA3 -0.193 3.764 3.960 -0.006 0.000 0.252 51 G C 0.128 175.029 174.900 0.001 0.000 0.994 51 G CA 0.295 45.392 45.100 -0.005 0.000 0.698 51 G HN 1.030 nan 8.290 nan 0.000 0.521 52 V N -0.214 119.702 119.914 0.004 0.000 2.834 52 V HA 0.647 4.763 4.120 -0.006 0.000 0.313 52 V C 0.672 176.775 176.094 0.015 0.000 1.060 52 V CA -0.845 61.465 62.300 0.016 0.000 0.989 52 V CB 1.560 33.395 31.823 0.020 0.000 1.041 52 V HN 0.360 nan 8.190 nan 0.000 0.459 53 E N 3.932 124.150 120.200 0.030 0.000 2.383 53 E HA 0.275 4.622 4.350 -0.006 0.000 0.264 53 E C -0.901 175.717 176.600 0.030 0.000 1.050 53 E CA -0.253 56.168 56.400 0.035 0.000 0.896 53 E CB 0.937 30.693 29.700 0.093 0.000 0.982 53 E HN 0.397 nan 8.360 nan 0.000 0.424 54 I N 3.555 124.136 120.570 0.020 0.000 2.433 54 I HA 0.336 4.503 4.170 -0.006 0.000 0.292 54 I C 0.030 176.165 176.117 0.030 0.000 1.001 54 I CA -0.522 60.779 61.300 0.001 0.000 1.119 54 I CB 1.061 39.042 38.000 -0.032 0.000 1.289 54 I HN 0.401 nan 8.210 nan 0.000 0.438 55 I N 4.764 125.332 120.570 -0.004 0.000 2.336 55 I HA 0.437 4.603 4.170 -0.006 0.000 0.292 55 I C 0.456 176.511 176.117 -0.104 0.000 0.991 55 I CA -0.611 60.681 61.300 -0.013 0.000 1.227 55 I CB 1.852 39.802 38.000 -0.084 0.000 1.366 55 I HN 0.649 nan 8.210 nan 0.000 0.466 56 A N 4.574 127.300 122.820 -0.155 0.000 2.366 56 A HA 0.239 4.555 4.320 -0.006 0.000 0.322 56 A C -0.285 177.124 177.584 -0.291 0.000 1.397 56 A CA -0.398 51.479 52.037 -0.266 0.000 0.984 56 A CB -0.004 18.787 19.000 -0.348 0.000 1.149 56 A HN 0.669 nan 8.150 nan 0.000 0.540 57 D N 3.346 123.571 120.400 -0.291 0.000 2.483 57 D HA 0.281 4.918 4.640 -0.006 0.000 0.220 57 D C 0.644 176.696 176.300 -0.414 0.000 1.173 57 D CA 0.009 53.849 54.000 -0.267 0.000 0.964 57 D CB 0.072 40.761 40.800 -0.185 0.000 1.046 57 D HN 0.490 nan 8.370 nan 0.000 0.517 58 L N 2.125 123.095 121.223 -0.423 0.000 2.513 58 L HA 0.134 4.470 4.340 -0.006 0.000 0.222 58 L C 1.044 177.906 176.870 -0.014 0.000 1.096 58 L CA -0.285 54.255 54.840 -0.500 0.000 0.857 58 L CB -0.134 41.668 42.059 -0.428 0.000 1.026 58 L HN 0.173 nan 8.230 nan 0.000 0.469 59 K N 1.709 122.066 120.400 -0.072 0.000 3.156 59 K HA -0.168 4.149 4.320 -0.006 0.000 0.266 59 K C -0.138 176.557 176.600 0.159 0.000 0.966 59 K CA 0.542 56.803 56.287 -0.044 0.000 0.719 59 K CB -1.882 30.639 32.500 0.036 0.000 1.333 59 K HN 0.362 nan 8.250 nan 0.000 0.468 60 L N 0.221 121.513 121.223 0.115 0.000 2.578 60 L HA -0.013 4.324 4.340 -0.006 0.000 0.279 60 L C 1.127 178.108 176.870 0.186 0.000 1.227 60 L CA 0.734 55.672 54.840 0.163 0.000 0.900 60 L CB 0.298 42.421 42.059 0.106 0.000 1.144 60 L HN 0.440 nan 8.230 nan 0.000 0.496 61 A N 2.520 125.441 122.820 0.168 0.000 2.958 61 A HA 0.265 4.581 4.320 -0.006 0.000 0.214 61 A C -0.494 177.137 177.584 0.079 0.000 0.902 61 A CA -0.511 51.608 52.037 0.136 0.000 1.136 61 A CB 0.043 19.120 19.000 0.128 0.000 1.250 61 A HN 0.667 nan 8.150 nan 0.000 0.497 62 D N 0.139 120.584 120.400 0.076 0.000 2.621 62 D HA 0.536 5.173 4.640 -0.006 0.000 0.255 62 D C 0.602 176.932 176.300 0.051 0.000 1.122 62 D CA -0.370 53.660 54.000 0.051 0.000 1.096 62 D CB 1.549 42.377 40.800 0.046 0.000 1.282 62 D HN 0.471 nan 8.370 nan 0.000 0.619 63 I N -1.883 118.711 120.570 0.039 0.000 3.060 63 I HA 0.193 4.360 4.170 -0.006 0.000 0.285 63 I C -1.766 174.377 176.117 0.044 0.000 1.190 63 I CA -1.278 60.045 61.300 0.038 0.000 1.363 63 I CB 0.209 38.226 38.000 0.028 0.000 1.396 63 I HN 0.121 nan 8.210 nan 0.000 0.607 64 P HA -0.180 nan 4.420 nan 0.000 0.215 64 P C 1.193 178.520 177.300 0.045 0.000 1.157 64 P CA 1.942 65.069 63.100 0.046 0.000 0.874 64 P CB -0.034 31.690 31.700 0.041 0.000 0.790 65 N N -1.686 117.036 118.700 0.036 0.000 2.120 65 N HA -0.126 4.611 4.740 -0.006 0.000 0.188 65 N C 1.498 177.030 175.510 0.038 0.000 1.024 65 N CA 1.901 54.971 53.050 0.034 0.000 0.852 65 N CB -0.696 37.807 38.487 0.026 0.000 1.003 65 N HN 0.003 nan 8.380 nan 0.000 0.424 66 T N -0.060 114.516 114.554 0.036 0.000 2.821 66 T HA -0.031 4.316 4.350 -0.006 0.000 0.267 66 T C 1.518 176.250 174.700 0.053 0.000 1.046 66 T CA 0.897 63.020 62.100 0.037 0.000 1.139 66 T CB -0.366 68.519 68.868 0.028 0.000 0.871 66 T HN 0.260 nan 8.240 nan 0.000 0.454 67 N N 0.970 119.706 118.700 0.060 0.000 2.149 67 N HA -0.041 4.695 4.740 -0.006 0.000 0.188 67 N C 1.874 177.432 175.510 0.079 0.000 1.019 67 N CA 0.891 53.986 53.050 0.075 0.000 0.857 67 N CB -0.241 38.292 38.487 0.077 0.000 0.997 67 N HN 0.329 nan 8.380 nan 0.000 0.426 68 R N 0.489 121.033 120.500 0.073 0.000 2.075 68 R HA 0.009 4.346 4.340 -0.006 0.000 0.232 68 R C 2.024 178.370 176.300 0.077 0.000 1.126 68 R CA 0.832 56.980 56.100 0.080 0.000 0.963 68 R CB -0.262 30.076 30.300 0.063 0.000 0.858 68 R HN 0.204 nan 8.270 nan 0.000 0.435 69 L N 0.434 121.694 121.223 0.061 0.000 2.042 69 L HA -0.214 4.123 4.340 -0.006 0.000 0.210 69 L C 2.412 179.320 176.870 0.063 0.000 1.076 69 L CA 1.324 56.197 54.840 0.055 0.000 0.749 69 L CB -0.363 41.721 42.059 0.041 0.000 0.893 69 L HN 0.274 nan 8.230 nan 0.000 0.432 70 I N -0.257 120.356 120.570 0.072 0.000 2.193 70 I HA -0.229 3.938 4.170 -0.006 0.000 0.240 70 I C 2.817 178.964 176.117 0.050 0.000 1.084 70 I CA 1.105 62.457 61.300 0.087 0.000 1.365 70 I CB -0.501 37.577 38.000 0.129 0.000 1.064 70 I HN 0.159 nan 8.210 nan 0.000 0.410 71 A N 0.825 123.671 122.820 0.044 0.000 1.978 71 A HA -0.266 4.051 4.320 -0.006 0.000 0.220 71 A C 2.319 179.978 177.584 0.125 0.000 1.170 71 A CA 1.959 53.998 52.037 0.004 0.000 0.636 71 A CB -0.592 18.494 19.000 0.145 0.000 0.810 71 A HN 0.310 nan 8.150 nan 0.000 0.448 72 R N 0.048 120.632 120.500 0.141 0.000 2.083 72 R HA -0.123 4.214 4.340 -0.006 0.000 0.237 72 R C 1.997 178.358 176.300 0.101 0.000 1.137 72 R CA 1.983 58.166 56.100 0.138 0.000 0.951 72 R CB -0.234 30.119 30.300 0.088 0.000 0.851 72 R HN 0.321 nan 8.270 nan 0.000 0.434 73 K N -0.274 120.163 120.400 0.062 0.000 2.057 73 K HA -0.022 4.295 4.320 -0.006 0.000 0.206 73 K C 2.034 178.642 176.600 0.013 0.000 1.050 73 K CA 1.345 57.657 56.287 0.042 0.000 0.935 73 K CB -0.286 32.241 32.500 0.045 0.000 0.715 73 K HN 0.131 nan 8.250 nan 0.000 0.439 74 V N 0.693 120.581 119.914 -0.044 0.000 2.323 74 V HA -0.185 3.932 4.120 -0.006 0.000 0.244 74 V C 2.156 178.168 176.094 -0.137 0.000 1.041 74 V CA 1.471 63.683 62.300 -0.147 0.000 1.025 74 V CB -0.557 31.094 31.823 -0.287 0.000 0.656 74 V HN 0.036 nan 8.190 nan 0.000 0.451 75 F N 1.690 121.614 119.950 -0.042 0.000 2.171 75 F HA -0.028 4.496 4.527 -0.005 0.000 0.300 75 F C 2.428 178.198 175.800 -0.050 0.000 1.090 75 F CA 1.373 59.337 58.000 -0.060 0.000 1.293 75 F CB -1.352 37.614 39.000 -0.057 0.000 1.013 75 F HN 0.202 nan 8.300 nan 0.000 0.486 76 G N -0.735 108.156 108.800 0.152 0.000 2.448 76 G HA2 -0.133 3.824 3.960 -0.006 0.000 0.219 76 G HA3 -0.133 3.824 3.960 -0.006 0.000 0.219 76 G C 1.726 176.650 174.900 0.040 0.000 1.127 76 G CA 0.701 45.848 45.100 0.078 0.000 0.766 76 G HN 0.445 nan 8.290 nan 0.000 0.552 77 A N -0.640 122.194 122.820 0.023 0.000 2.238 77 A HA 0.492 4.809 4.320 -0.006 0.000 0.208 77 A C 1.871 179.451 177.584 -0.006 0.000 1.177 77 A CA 1.286 53.324 52.037 0.001 0.000 0.804 77 A CB -0.246 18.744 19.000 -0.016 0.000 0.823 77 A HN 1.517 nan 8.150 nan 0.000 0.482 78 G N -2.268 106.537 108.800 0.009 0.000 2.192 78 G HA2 0.175 4.132 3.960 -0.006 0.000 0.193 78 G HA3 0.175 4.132 3.960 -0.006 0.000 0.193 78 G C 0.359 175.253 174.900 -0.011 0.000 0.999 78 G CA -0.006 45.093 45.100 -0.001 0.000 0.659 78 G HN 1.467 nan 8.290 nan 0.000 0.503 79 A N 0.428 123.238 122.820 -0.016 0.000 2.488 79 A HA 0.523 4.840 4.320 -0.006 0.000 0.249 79 A C 1.142 178.733 177.584 0.012 0.000 1.083 79 A CA 0.868 52.872 52.037 -0.055 0.000 0.768 79 A CB 0.285 19.166 19.000 -0.197 0.000 1.017 79 A HN 0.216 nan 8.150 nan 0.000 0.496 80 D N 0.168 120.513 120.400 -0.092 0.000 2.271 80 D HA 0.089 4.725 4.640 -0.006 0.000 0.206 80 D C -0.576 175.334 176.300 -0.651 0.000 0.967 80 D CA 1.625 55.414 54.000 -0.351 0.000 0.867 80 D CB 0.134 40.685 40.800 -0.415 0.000 0.960 80 D HN 0.647 nan 8.370 nan 0.000 0.509 81 Y N -0.917 119.378 120.300 -0.009 0.000 2.571 81 Y HA 0.432 4.979 4.550 -0.006 0.000 0.341 81 Y C -0.406 175.430 175.900 -0.106 0.000 1.076 81 Y CA -1.074 57.026 58.100 0.001 0.000 1.029 81 Y CB 1.989 40.353 38.460 -0.159 0.000 1.308 81 Y HN -0.437 nan 8.280 nan 0.000 0.461 82 V N 3.611 123.563 119.914 0.064 0.000 2.588 82 V HA 0.450 4.567 4.120 -0.006 0.000 0.304 82 V C -0.426 175.644 176.094 -0.041 0.000 1.042 82 V CA -0.870 61.335 62.300 -0.158 0.000 0.877 82 V CB 1.998 33.577 31.823 -0.407 0.000 0.996 82 V HN 0.584 nan 8.190 nan 0.000 0.425 83 I N 5.443 125.953 120.570 -0.100 0.000 2.365 83 I HA 0.530 4.697 4.170 -0.006 0.000 0.291 83 I C -0.190 175.873 176.117 -0.091 0.000 1.004 83 I CA -0.457 60.792 61.300 -0.085 0.000 1.311 83 I CB 1.568 39.492 38.000 -0.127 0.000 1.401 83 I HN 0.520 nan 8.210 nan 0.000 0.491 84 V N 2.992 122.869 119.914 -0.062 0.000 2.876 84 V HA 0.518 4.634 4.120 -0.006 0.000 0.312 84 V C -0.263 175.794 176.094 -0.062 0.000 1.085 84 V CA -0.839 61.443 62.300 -0.030 0.000 0.945 84 V CB 1.824 33.670 31.823 0.037 0.000 1.017 84 V HN 0.556 nan 8.190 nan 0.000 0.428 85 H N 1.928 121.008 119.070 0.015 0.000 2.615 85 H HA 0.404 4.957 4.556 -0.005 0.000 0.363 85 H C 0.832 176.137 175.328 -0.038 0.000 1.148 85 H CA 0.678 56.719 56.048 -0.011 0.000 1.401 85 H CB 2.100 31.872 29.762 0.017 0.000 1.461 85 H HN 0.919 nan 8.280 nan 0.000 0.588 86 T N 2.274 116.838 114.554 0.016 0.000 3.040 86 T HA -0.047 4.300 4.350 -0.006 0.000 0.252 86 T C 1.900 176.537 174.700 -0.105 0.000 1.064 86 T CA -0.067 61.962 62.100 -0.118 0.000 1.110 86 T CB -0.049 68.617 68.868 -0.338 0.000 0.921 86 T HN 0.409 nan 8.240 nan 0.000 0.480 87 F N 1.931 121.712 119.950 -0.281 0.000 2.192 87 F HA -0.156 4.368 4.527 -0.005 0.000 0.301 87 F C 2.050 177.853 175.800 0.005 0.000 1.079 87 F CA 0.940 58.880 58.000 -0.099 0.000 1.303 87 F CB -0.126 38.807 39.000 -0.112 0.000 1.024 87 F HN -0.056 nan 8.300 nan 0.000 0.494 88 V N -0.438 119.605 119.914 0.215 0.000 3.217 88 V HA 0.162 4.279 4.120 -0.006 0.000 0.264 88 V C 0.852 177.009 176.094 0.104 0.000 1.135 88 V CA 0.848 63.239 62.300 0.152 0.000 1.142 88 V CB -1.108 30.784 31.823 0.114 0.000 0.754 88 V HN 0.546 nan 8.190 nan 0.000 0.484 89 G N -0.190 108.662 108.800 0.087 0.000 2.484 89 G HA2 -0.095 3.862 3.960 -0.006 0.000 0.685 89 G HA3 -0.095 3.862 3.960 -0.006 0.000 0.685 89 G C 0.088 175.025 174.900 0.062 0.000 1.294 89 G CA -0.283 44.857 45.100 0.067 0.000 0.879 89 G HN 0.055 nan 8.290 nan 0.000 0.646 90 R N 0.223 120.757 120.500 0.056 0.000 2.096 90 R HA -0.086 4.250 4.340 -0.006 0.000 0.235 90 R C 2.356 178.687 176.300 0.051 0.000 1.127 90 R CA 2.046 58.178 56.100 0.054 0.000 0.968 90 R CB -0.210 30.119 30.300 0.049 0.000 0.861 90 R HN 0.745 nan 8.270 nan 0.000 0.440 91 D N 0.262 120.691 120.400 0.047 0.000 2.144 91 D HA -0.111 4.525 4.640 -0.006 0.000 0.199 91 D C 1.554 177.885 176.300 0.052 0.000 0.984 91 D CA 1.267 55.294 54.000 0.045 0.000 0.834 91 D CB -0.451 40.373 40.800 0.039 0.000 0.955 91 D HN -0.053 nan 8.370 nan 0.000 0.465 92 S N -0.365 115.369 115.700 0.057 0.000 2.402 92 S HA -0.043 4.424 4.470 -0.006 0.000 0.229 92 S C 2.202 176.845 174.600 0.072 0.000 1.021 92 S CA 0.659 58.898 58.200 0.065 0.000 0.974 92 S CB -0.143 63.099 63.200 0.071 0.000 0.800 92 S HN 0.196 nan 8.310 nan 0.000 0.484 93 V N 2.061 122.017 119.914 0.070 0.000 2.307 93 V HA -0.122 3.994 4.120 -0.006 0.000 0.245 93 V C 2.327 178.466 176.094 0.075 0.000 1.045 93 V CA 1.284 63.628 62.300 0.073 0.000 1.024 93 V CB -0.515 31.348 31.823 0.066 0.000 0.651 93 V HN 0.452 nan 8.190 nan 0.000 0.449 94 M N 0.047 119.686 119.600 0.064 0.000 2.279 94 M HA -0.070 4.407 4.480 -0.006 0.000 0.264 94 M C 2.347 178.684 176.300 0.061 0.000 1.062 94 M CA 1.829 57.164 55.300 0.058 0.000 1.099 94 M CB -1.537 31.090 32.600 0.046 0.000 1.394 94 M HN 0.411 nan 8.290 nan 0.000 0.426 95 A N -0.224 122.635 122.820 0.065 0.000 1.972 95 A HA -0.053 4.264 4.320 -0.006 0.000 0.219 95 A C 2.420 180.060 177.584 0.092 0.000 1.169 95 A CA 1.578 53.655 52.037 0.068 0.000 0.635 95 A CB -0.673 18.365 19.000 0.065 0.000 0.810 95 A HN 0.318 nan 8.150 nan 0.000 0.446 96 V N -0.445 119.538 119.914 0.114 0.000 2.446 96 V HA -0.117 4.000 4.120 -0.006 0.000 0.244 96 V C 2.373 178.583 176.094 0.193 0.000 1.039 96 V CA 1.929 64.337 62.300 0.180 0.000 1.045 96 V CB -0.528 31.393 31.823 0.163 0.000 0.681 96 V HN 0.605 nan 8.190 nan 0.000 0.459 97 K N 0.325 120.800 120.400 0.125 0.000 2.209 97 K HA -0.187 4.130 4.320 -0.006 0.000 0.204 97 K C 1.948 178.557 176.600 0.015 0.000 1.048 97 K CA 1.371 57.708 56.287 0.083 0.000 0.940 97 K CB -0.043 32.501 32.500 0.074 0.000 0.729 97 K HN 0.558 nan 8.250 nan 0.000 0.451 98 E N 0.081 120.294 120.200 0.022 0.000 2.338 98 E HA -0.122 4.225 4.350 -0.006 0.000 0.197 98 E C 1.375 177.939 176.600 -0.059 0.000 1.007 98 E CA 0.628 57.022 56.400 -0.010 0.000 0.849 98 E CB 0.167 29.874 29.700 0.011 0.000 0.774 98 E HN 0.349 nan 8.360 nan 0.000 0.506 99 L N -0.936 120.242 121.223 -0.076 0.000 2.590 99 L HA 0.311 4.648 4.340 -0.006 0.000 0.227 99 L C 1.002 177.451 176.870 -0.702 0.000 1.099 99 L CA 0.047 54.763 54.840 -0.205 0.000 0.872 99 L CB 0.580 42.652 42.059 0.022 0.000 1.088 99 L HN 0.059 nan 8.230 nan 0.000 0.479 100 G N -0.258 108.100 108.800 -0.737 0.000 2.320 100 G HA2 0.143 4.100 3.960 -0.006 0.000 0.296 100 G HA3 0.143 4.100 3.960 -0.006 0.000 0.296 100 G C -1.511 173.172 174.900 -0.361 0.000 1.306 100 G CA -0.786 43.674 45.100 -1.066 0.000 0.836 100 G HN -0.054 nan 8.290 nan 0.000 0.517 101 E N -0.260 119.821 120.200 -0.197 0.000 2.373 101 E HA 0.440 4.786 4.350 -0.006 0.000 0.267 101 E C 0.134 176.918 176.600 0.307 0.000 1.032 101 E CA 0.115 56.564 56.400 0.081 0.000 0.889 101 E CB 1.355 31.065 29.700 0.016 0.000 0.984 101 E HN 0.569 nan 8.360 nan 0.000 0.425 102 I N -1.152 119.599 120.570 0.301 0.000 3.002 102 I HA 0.609 4.776 4.170 -0.006 0.000 0.310 102 I C -0.729 175.543 176.117 0.258 0.000 1.087 102 I CA -1.235 60.229 61.300 0.273 0.000 1.017 102 I CB 1.669 39.788 38.000 0.198 0.000 1.226 102 I HN 0.344 nan 8.210 nan 0.000 0.443 103 I N 3.011 123.680 120.570 0.166 0.000 2.466 103 I HA 0.420 4.587 4.170 -0.006 0.000 0.289 103 I C -0.644 175.503 176.117 0.050 0.000 1.026 103 I CA -0.465 60.906 61.300 0.117 0.000 1.078 103 I CB 2.102 40.145 38.000 0.070 0.000 1.249 103 I HN 0.507 nan 8.210 nan 0.000 0.429 104 M N 5.525 125.151 119.600 0.042 0.000 2.363 104 M HA 0.421 4.897 4.480 -0.006 0.000 0.343 104 M C -0.590 175.701 176.300 -0.015 0.000 1.165 104 M CA -0.878 54.429 55.300 0.010 0.000 1.046 104 M CB 2.026 34.644 32.600 0.030 0.000 1.648 104 M HN 0.193 nan 8.290 nan 0.000 0.452 105 V N 3.950 123.827 119.914 -0.062 0.000 2.488 105 V HA 0.088 4.204 4.120 -0.006 0.000 0.277 105 V C 0.612 176.698 176.094 -0.014 0.000 1.046 105 V CA -0.037 62.232 62.300 -0.051 0.000 0.986 105 V CB 1.164 32.911 31.823 -0.126 0.000 0.989 105 V HN 0.848 nan 8.190 nan 0.000 0.475 106 V N 3.334 123.289 119.914 0.068 0.000 2.911 106 V HA 0.266 4.382 4.120 -0.006 0.000 0.237 106 V C 0.563 176.814 176.094 0.263 0.000 1.156 106 V CA 0.520 62.920 62.300 0.166 0.000 1.180 106 V CB 0.528 32.458 31.823 0.178 0.000 0.932 106 V HN 0.898 nan 8.190 nan 0.000 0.483 107 E N -0.122 120.196 120.200 0.196 0.000 2.290 107 E HA 0.497 4.843 4.350 -0.006 0.000 0.274 107 E C -1.181 175.515 176.600 0.161 0.000 0.889 107 E CA -0.400 56.120 56.400 0.201 0.000 0.760 107 E CB 1.773 31.572 29.700 0.165 0.000 1.206 107 E HN 0.220 nan 8.360 nan 0.000 0.419 108 M N 1.448 121.158 119.600 0.184 0.000 2.371 108 M HA 0.192 4.668 4.480 -0.006 0.000 0.301 108 M C 1.301 177.702 176.300 0.169 0.000 1.173 108 M CA -0.201 55.226 55.300 0.211 0.000 1.020 108 M CB 1.379 34.200 32.600 0.369 0.000 1.490 108 M HN 0.636 nan 8.290 nan 0.000 0.485 109 S N -1.225 114.600 115.700 0.208 0.000 2.501 109 S HA 0.005 4.472 4.470 -0.006 0.000 0.220 109 S C 0.603 175.294 174.600 0.151 0.000 0.997 109 S CA -0.128 58.158 58.200 0.144 0.000 0.919 109 S CB -0.441 62.826 63.200 0.113 0.000 0.778 109 S HN 0.769 nan 8.310 nan 0.000 0.523 110 H N 0.946 120.041 119.070 0.042 0.000 2.546 110 H HA 0.439 4.991 4.556 -0.006 0.000 0.365 110 H C -2.368 172.978 175.328 0.029 0.000 1.220 110 H CA -1.950 54.118 56.048 0.034 0.000 1.386 110 H CB -0.465 29.321 29.762 0.039 0.000 1.510 110 H HN -0.093 nan 8.280 nan 0.000 0.591 111 P HA -0.103 nan 4.420 nan 0.000 0.216 111 P C 1.714 178.882 177.300 -0.221 0.000 1.150 111 P CA 2.358 65.394 63.100 -0.107 0.000 0.843 111 P CB -0.362 31.326 31.700 -0.020 0.000 0.787 112 G N -0.089 108.546 108.800 -0.275 0.000 2.479 112 G HA2 -0.228 3.729 3.960 -0.006 0.000 0.220 112 G HA3 -0.228 3.729 3.960 -0.006 0.000 0.220 112 G C 1.562 176.246 174.900 -0.359 0.000 1.115 112 G CA 0.729 45.696 45.100 -0.222 0.000 0.757 112 G HN 0.343 nan 8.290 nan 0.000 0.560 113 A N 0.423 122.803 122.820 -0.732 0.000 2.070 113 A HA 0.159 4.475 4.320 -0.006 0.000 0.220 113 A C 2.262 179.776 177.584 -0.117 0.000 1.159 113 A CA 0.790 52.633 52.037 -0.324 0.000 0.656 113 A CB -0.222 18.620 19.000 -0.263 0.000 0.800 113 A HN 0.390 nan 8.150 nan 0.000 0.453 114 L N -1.037 120.093 121.223 -0.155 0.000 2.395 114 L HA -0.103 4.234 4.340 -0.006 0.000 0.218 114 L C 2.299 179.085 176.870 -0.140 0.000 1.130 114 L CA 0.794 55.568 54.840 -0.110 0.000 0.826 114 L CB -0.439 41.554 42.059 -0.111 0.000 0.941 114 L HN 0.466 nan 8.230 nan 0.000 0.451 115 E N 0.002 120.078 120.200 -0.205 0.000 2.028 115 E HA -0.135 4.211 4.350 -0.006 0.000 0.191 115 E C 1.566 177.803 176.600 -0.605 0.000 0.988 115 E CA 1.530 57.658 56.400 -0.454 0.000 0.799 115 E CB 0.079 29.447 29.700 -0.554 0.000 0.755 115 E HN 0.435 nan 8.360 nan 0.000 0.447 116 F N -1.325 118.670 119.950 0.075 0.000 2.729 116 F HA 0.242 4.766 4.527 -0.005 0.000 0.304 116 F C 1.824 177.833 175.800 0.347 0.000 1.008 116 F CA -0.299 57.812 58.000 0.185 0.000 1.188 116 F CB 0.266 39.363 39.000 0.162 0.000 0.980 116 F HN -0.116 nan 8.300 nan 0.000 0.627 117 I N 0.636 121.507 120.570 0.502 0.000 2.162 117 I HA -0.270 3.897 4.170 -0.006 0.000 0.238 117 I C 2.559 178.900 176.117 0.373 0.000 1.076 117 I CA 1.328 62.989 61.300 0.602 0.000 1.353 117 I CB -0.475 37.797 38.000 0.454 0.000 1.063 117 I HN 0.226 nan 8.210 nan 0.000 0.408 118 N N 1.449 120.263 118.700 0.190 0.000 2.094 118 N HA -0.178 4.559 4.740 -0.006 0.000 0.191 118 N C -0.801 174.723 175.510 0.023 0.000 1.023 118 N CA 1.818 54.918 53.050 0.083 0.000 0.857 118 N CB -0.945 37.546 38.487 0.007 0.000 1.013 118 N HN 0.174 nan 8.380 nan 0.000 0.426 119 P HA 0.002 nan 4.420 nan 0.000 0.225 119 P C 0.908 178.158 177.300 -0.084 0.000 1.148 119 P CA 0.858 63.942 63.100 -0.026 0.000 0.779 119 P CB 0.028 31.728 31.700 -0.001 0.000 0.780 120 L N -2.365 118.770 121.223 -0.147 0.000 2.728 120 L HA 0.125 4.461 4.340 -0.006 0.000 0.238 120 L C 1.720 178.222 176.870 -0.614 0.000 1.143 120 L CA 0.183 54.733 54.840 -0.483 0.000 0.937 120 L CB -0.710 40.834 42.059 -0.857 0.000 1.225 120 L HN -0.088 nan 8.230 nan 0.000 0.507 121 T N -0.282 114.163 114.554 -0.181 0.000 2.653 121 T HA -0.237 4.109 4.350 -0.006 0.000 0.268 121 T C 1.321 176.043 174.700 0.038 0.000 1.035 121 T CA 1.967 64.091 62.100 0.039 0.000 1.154 121 T CB -0.138 68.795 68.868 0.107 0.000 0.862 121 T HN 0.327 nan 8.240 nan 0.000 0.441 122 D N 0.559 120.969 120.400 0.017 0.000 2.123 122 D HA -0.075 4.561 4.640 -0.006 0.000 0.196 122 D C 2.456 178.744 176.300 -0.020 0.000 0.992 122 D CA 0.854 54.885 54.000 0.051 0.000 0.833 122 D CB -0.166 40.662 40.800 0.047 0.000 0.954 122 D HN 0.235 nan 8.370 nan 0.000 0.455 123 R N -0.045 120.363 120.500 -0.153 0.000 2.092 123 R HA -0.036 4.300 4.340 -0.006 0.000 0.231 123 R C 2.569 178.863 176.300 -0.009 0.000 1.119 123 R CA 0.533 56.541 56.100 -0.153 0.000 0.970 123 R CB -0.986 29.129 30.300 -0.309 0.000 0.864 123 R HN 0.381 nan 8.270 nan 0.000 0.440 124 F N 0.685 120.649 119.950 0.023 0.000 2.234 124 F HA -0.080 4.443 4.527 -0.006 0.000 0.299 124 F C 2.402 178.230 175.800 0.047 0.000 1.087 124 F CA 0.307 58.330 58.000 0.037 0.000 1.340 124 F CB -0.274 38.767 39.000 0.068 0.000 1.031 124 F HN -0.102 nan 8.300 nan 0.000 0.500 125 I N 0.337 121.042 120.570 0.225 0.000 2.226 125 I HA -0.267 3.900 4.170 -0.006 0.000 0.245 125 I C 2.171 178.345 176.117 0.096 0.000 1.100 125 I CA 1.454 62.837 61.300 0.139 0.000 1.374 125 I CB -0.450 37.611 38.000 0.102 0.000 1.057 125 I HN 0.164 nan 8.210 nan 0.000 0.413 126 E N 0.291 120.539 120.200 0.079 0.000 2.085 126 E HA -0.196 4.150 4.350 -0.006 0.000 0.194 126 E C 2.298 178.938 176.600 0.067 0.000 0.994 126 E CA 1.487 57.919 56.400 0.053 0.000 0.801 126 E CB -0.066 29.654 29.700 0.033 0.000 0.743 126 E HN 0.306 nan 8.360 nan 0.000 0.453 127 V N 1.248 121.223 119.914 0.102 0.000 2.307 127 V HA -0.253 3.864 4.120 -0.006 0.000 0.245 127 V C 2.329 178.474 176.094 0.084 0.000 1.045 127 V CA 1.771 64.130 62.300 0.099 0.000 1.024 127 V CB -0.748 31.159 31.823 0.140 0.000 0.651 127 V HN 0.321 nan 8.190 nan 0.000 0.449 128 A N 0.456 123.333 122.820 0.095 0.000 1.940 128 A HA -0.243 4.074 4.320 -0.006 0.000 0.219 128 A C 2.059 179.675 177.584 0.053 0.000 1.176 128 A CA 2.081 54.162 52.037 0.073 0.000 0.631 128 A CB -0.688 18.358 19.000 0.076 0.000 0.814 128 A HN 0.583 nan 8.150 nan 0.000 0.446 129 N N -0.282 118.447 118.700 0.048 0.000 2.223 129 N HA -0.137 4.600 4.740 -0.006 0.000 0.185 129 N C 1.728 177.256 175.510 0.030 0.000 1.016 129 N CA 1.309 54.378 53.050 0.031 0.000 0.863 129 N CB -0.286 38.214 38.487 0.023 0.000 0.983 129 N HN 0.641 nan 8.380 nan 0.000 0.429 130 E N 0.981 121.203 120.200 0.036 0.000 2.112 130 E HA -0.015 4.331 4.350 -0.006 0.000 0.190 130 E C 1.871 178.493 176.600 0.036 0.000 0.979 130 E CA 0.489 56.908 56.400 0.033 0.000 0.814 130 E CB 0.051 29.772 29.700 0.035 0.000 0.762 130 E HN 0.348 nan 8.360 nan 0.000 0.460 131 I N 0.534 121.130 120.570 0.044 0.000 2.716 131 I HA -0.074 4.092 4.170 -0.006 0.000 0.259 131 I C 0.153 176.299 176.117 0.049 0.000 1.172 131 I CA 0.394 61.722 61.300 0.048 0.000 1.478 131 I CB -0.050 37.984 38.000 0.056 0.000 1.104 131 I HN 0.031 nan 8.210 nan 0.000 0.439 132 E N 1.143 121.371 120.200 0.046 0.000 2.252 132 E HA -0.157 4.190 4.350 -0.006 0.000 0.199 132 E C -2.128 174.512 176.600 0.066 0.000 1.352 132 E CA -0.411 56.016 56.400 0.045 0.000 0.682 132 E CB -1.097 28.625 29.700 0.038 0.000 1.142 132 E HN 0.375 nan 8.360 nan 0.000 0.367 133 P HA -0.029 nan 4.420 nan 0.000 0.277 133 P C 0.501 177.888 177.300 0.144 0.000 1.276 133 P CA -0.327 62.848 63.100 0.125 0.000 0.788 133 P CB 0.415 32.183 31.700 0.114 0.000 1.114 134 F N 0.271 120.275 119.950 0.090 0.000 2.171 134 F HA 0.103 4.626 4.527 -0.006 0.000 0.300 134 F C 0.900 176.718 175.800 0.030 0.000 1.090 134 F CA 2.004 60.058 58.000 0.088 0.000 1.293 134 F CB -0.322 38.775 39.000 0.161 0.000 1.013 134 F HN 0.509 nan 8.300 nan 0.000 0.486 135 G N -0.810 107.990 108.800 0.000 0.000 2.606 135 G HA2 0.488 4.445 3.960 -0.006 0.000 0.300 135 G HA3 0.488 4.445 3.960 -0.006 0.000 0.300 135 G C -1.950 172.956 174.900 0.009 0.000 1.360 135 G CA -0.192 44.841 45.100 -0.113 0.000 0.783 135 G HN 0.592 nan 8.290 nan 0.000 0.484 136 V N -2.373 117.541 119.914 0.001 0.000 3.078 136 V HA 0.780 4.897 4.120 -0.006 0.000 0.311 136 V C -0.740 175.371 176.094 0.029 0.000 1.138 136 V CA -1.330 60.985 62.300 0.025 0.000 1.007 136 V CB 1.974 33.821 31.823 0.040 0.000 1.045 136 V HN 0.696 nan 8.190 nan 0.000 0.432 137 I N 2.503 123.090 120.570 0.029 0.000 2.342 137 I HA 0.781 4.948 4.170 -0.006 0.000 0.291 137 I C 0.543 176.698 176.117 0.063 0.000 1.010 137 I CA 0.058 61.379 61.300 0.035 0.000 1.308 137 I CB 0.912 38.920 38.000 0.013 0.000 1.400 137 I HN 1.108 nan 8.210 nan 0.000 0.488 138 A N 9.423 132.283 122.820 0.067 0.000 2.413 138 A HA 0.858 5.175 4.320 -0.006 0.000 0.307 138 A C -2.648 174.980 177.584 0.073 0.000 1.087 138 A CA -1.491 50.594 52.037 0.080 0.000 0.750 138 A CB 1.885 20.930 19.000 0.075 0.000 1.296 138 A HN 0.481 nan 8.150 nan 0.000 0.423 139 P HA 0.143 nan 4.420 nan 0.000 0.280 139 P C 0.776 178.106 177.300 0.050 0.000 1.300 139 P CA 0.352 63.491 63.100 0.065 0.000 0.785 139 P CB 0.955 32.691 31.700 0.060 0.000 0.874 140 G N 3.341 112.170 108.800 0.048 0.000 2.509 140 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.218 140 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.218 140 G C 1.208 176.125 174.900 0.029 0.000 1.124 140 G CA 0.875 45.997 45.100 0.037 0.000 0.776 140 G HN 0.539 nan 8.290 nan 0.000 0.547 141 T N -1.972 112.602 114.554 0.033 0.000 3.067 141 T HA 0.176 4.522 4.350 -0.006 0.000 0.261 141 T C 1.268 175.978 174.700 0.016 0.000 1.110 141 T CA 0.018 62.132 62.100 0.024 0.000 1.113 141 T CB 0.177 69.062 68.868 0.029 0.000 0.917 141 T HN 0.228 nan 8.240 nan 0.000 0.499 142 R N 1.249 121.761 120.500 0.020 0.000 2.629 142 R HA 0.297 4.634 4.340 -0.006 0.000 0.277 142 R C -2.480 173.832 176.300 0.020 0.000 1.637 142 R CA -1.860 54.247 56.100 0.012 0.000 1.663 142 R CB 1.168 31.471 30.300 0.004 0.000 1.228 142 R HN 0.148 nan 8.270 nan 0.000 0.632 143 P HA -0.306 nan 4.420 nan 0.000 0.218 143 P C 1.335 178.654 177.300 0.032 0.000 1.154 143 P CA 1.408 64.522 63.100 0.023 0.000 0.872 143 P CB 0.277 31.986 31.700 0.015 0.000 0.790 144 E N -0.151 120.065 120.200 0.027 0.000 2.160 144 E HA -0.218 4.129 4.350 -0.006 0.000 0.195 144 E C 1.745 178.385 176.600 0.066 0.000 0.991 144 E CA 1.322 57.745 56.400 0.038 0.000 0.810 144 E CB -0.831 28.880 29.700 0.019 0.000 0.742 144 E HN 0.200 nan 8.360 nan 0.000 0.466 145 R N 0.526 121.054 120.500 0.046 0.000 2.153 145 R HA 0.168 4.504 4.340 -0.006 0.000 0.218 145 R C 2.579 178.956 176.300 0.128 0.000 1.072 145 R CA 0.594 56.734 56.100 0.066 0.000 0.990 145 R CB -0.576 29.734 30.300 0.016 0.000 0.889 145 R HN 0.345 nan 8.270 nan 0.000 0.452 146 I N -0.047 120.576 120.570 0.089 0.000 2.226 146 I HA -0.172 3.994 4.170 -0.006 0.000 0.245 146 I C 2.380 178.548 176.117 0.085 0.000 1.100 146 I CA 1.619 62.968 61.300 0.081 0.000 1.374 146 I CB -0.648 37.384 38.000 0.053 0.000 1.057 146 I HN 0.210 nan 8.210 nan 0.000 0.413 147 G N -0.310 108.540 108.800 0.083 0.000 2.408 147 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.217 147 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.217 147 G C 1.624 176.576 174.900 0.087 0.000 1.150 147 G CA 0.461 45.601 45.100 0.067 0.000 0.776 147 G HN 0.359 nan 8.290 nan 0.000 0.542 148 Y N 1.146 121.451 120.300 0.009 0.000 2.145 148 Y HA -0.080 4.467 4.550 -0.006 0.000 0.286 148 Y C 2.558 178.467 175.900 0.014 0.000 1.145 148 Y CA 1.517 59.622 58.100 0.010 0.000 1.148 148 Y CB -0.101 38.366 38.460 0.012 0.000 0.981 148 Y HN 0.175 nan 8.280 nan 0.000 0.507 149 I N -0.288 120.403 120.570 0.202 0.000 2.202 149 I HA -0.267 3.900 4.170 -0.006 0.000 0.242 149 I C 2.522 178.646 176.117 0.013 0.000 1.091 149 I CA 1.439 62.807 61.300 0.113 0.000 1.368 149 I CB -0.383 37.706 38.000 0.148 0.000 1.058 149 I HN 0.090 nan 8.210 nan 0.000 0.410 150 R N 1.540 122.050 120.500 0.016 0.000 2.091 150 R HA -0.212 4.125 4.340 -0.006 0.000 0.238 150 R C 1.706 177.981 176.300 -0.041 0.000 1.136 150 R CA 1.924 58.019 56.100 -0.010 0.000 0.959 150 R CB -0.631 29.667 30.300 -0.004 0.000 0.856 150 R HN 0.285 nan 8.270 nan 0.000 0.437 151 D N -0.381 119.979 120.400 -0.067 0.000 2.178 151 D HA -0.102 4.535 4.640 -0.006 0.000 0.201 151 D C 1.537 177.770 176.300 -0.111 0.000 0.980 151 D CA 1.185 55.129 54.000 -0.093 0.000 0.842 151 D CB -0.023 40.704 40.800 -0.120 0.000 0.948 151 D HN 0.313 nan 8.370 nan 0.000 0.472 152 R N -0.656 119.760 120.500 -0.140 0.000 2.334 152 R HA 0.192 4.528 4.340 -0.006 0.000 0.212 152 R C 0.209 176.473 176.300 -0.059 0.000 0.897 152 R CA -0.360 55.667 56.100 -0.123 0.000 1.056 152 R CB 0.492 30.677 30.300 -0.192 0.000 1.046 152 R HN 0.021 nan 8.270 nan 0.000 0.513 153 L N 1.795 122.994 121.223 -0.040 0.000 2.305 153 L HA 0.201 4.537 4.340 -0.006 0.000 0.281 153 L C -0.029 176.828 176.870 -0.021 0.000 1.085 153 L CA -0.367 54.463 54.840 -0.016 0.000 0.813 153 L CB 0.940 42.997 42.059 -0.003 0.000 1.157 153 L HN -0.168 nan 8.230 nan 0.000 0.436 154 K N 3.566 123.957 120.400 -0.014 0.000 2.530 154 K HA -0.131 4.186 4.320 -0.006 0.000 0.280 154 K C 1.150 177.735 176.600 -0.025 0.000 1.004 154 K CA 0.819 57.096 56.287 -0.016 0.000 1.071 154 K CB 0.437 32.932 32.500 -0.008 0.000 0.876 154 K HN 0.859 nan 8.250 nan 0.000 0.487 155 E N 3.117 123.302 120.200 -0.025 0.000 2.108 155 E HA -0.257 4.090 4.350 -0.006 0.000 0.203 155 E C 1.470 178.047 176.600 -0.038 0.000 1.022 155 E CA 1.960 58.343 56.400 -0.030 0.000 0.823 155 E CB -0.231 29.455 29.700 -0.024 0.000 0.744 155 E HN 0.929 nan 8.360 nan 0.000 0.456 156 G N 0.614 109.393 108.800 -0.034 0.000 2.509 156 G HA2 -0.056 3.901 3.960 -0.006 0.000 0.218 156 G HA3 -0.056 3.901 3.960 -0.006 0.000 0.218 156 G C 0.841 175.690 174.900 -0.085 0.000 1.124 156 G CA 0.125 45.199 45.100 -0.044 0.000 0.776 156 G HN 0.189 nan 8.290 nan 0.000 0.547 157 I N 1.573 122.094 120.570 -0.083 0.000 2.471 157 I HA 0.171 4.337 4.170 -0.006 0.000 0.286 157 I C 0.086 176.108 176.117 -0.159 0.000 1.079 157 I CA -0.636 60.590 61.300 -0.124 0.000 1.398 157 I CB 1.051 39.014 38.000 -0.063 0.000 1.403 157 I HN -0.135 nan 8.210 nan 0.000 0.530 158 K N 6.722 126.949 120.400 -0.288 0.000 2.126 158 K HA 0.559 4.876 4.320 -0.006 0.000 0.257 158 K C -0.399 176.141 176.600 -0.099 0.000 1.007 158 K CA -0.437 55.716 56.287 -0.223 0.000 0.928 158 K CB 1.412 33.689 32.500 -0.372 0.000 1.013 158 K HN 0.496 nan 8.250 nan 0.000 0.473 159 I N 2.648 123.213 120.570 -0.009 0.000 2.436 159 I HA 0.232 4.399 4.170 -0.006 0.000 0.289 159 I C -0.875 175.304 176.117 0.104 0.000 1.010 159 I CA -1.013 60.306 61.300 0.033 0.000 1.098 159 I CB 1.205 39.220 38.000 0.026 0.000 1.266 159 I HN 0.148 nan 8.210 nan 0.000 0.434 160 L N 6.312 127.591 121.223 0.094 0.000 2.333 160 L HA 0.700 5.037 4.340 -0.006 0.000 0.280 160 L C -0.017 176.900 176.870 0.078 0.000 1.004 160 L CA -0.254 54.658 54.840 0.120 0.000 0.820 160 L CB 1.834 43.924 42.059 0.053 0.000 1.247 160 L HN 0.633 nan 8.230 nan 0.000 0.416 161 A N 5.200 128.070 122.820 0.084 0.000 2.293 161 A HA 0.852 5.169 4.320 -0.006 0.000 0.312 161 A C -2.607 175.010 177.584 0.056 0.000 1.309 161 A CA -1.347 50.728 52.037 0.063 0.000 0.839 161 A CB 0.457 19.491 19.000 0.056 0.000 1.155 161 A HN 0.387 nan 8.150 nan 0.000 0.501 162 P HA 0.543 nan 4.420 nan 0.000 0.284 162 P C 0.626 177.953 177.300 0.044 0.000 1.287 162 P CA 0.628 63.753 63.100 0.042 0.000 0.824 162 P CB 1.348 33.070 31.700 0.036 0.000 1.180 163 G N -0.747 108.075 108.800 0.036 0.000 2.134 163 G HA2 -0.130 3.826 3.960 -0.006 0.000 0.209 163 G HA3 -0.130 3.826 3.960 -0.006 0.000 0.209 163 G C -0.155 174.758 174.900 0.022 0.000 0.993 163 G CA -0.470 44.651 45.100 0.035 0.000 0.669 163 G HN 0.399 nan 8.290 nan 0.000 0.519 164 I N 1.146 121.726 120.570 0.016 0.000 2.331 164 I HA 0.578 4.745 4.170 -0.006 0.000 0.292 164 I C 1.427 177.539 176.117 -0.008 0.000 0.998 164 I CA 1.163 62.467 61.300 0.008 0.000 1.267 164 I CB 0.172 38.181 38.000 0.016 0.000 1.386 164 I HN 1.062 nan 8.210 nan 0.000 0.476 165 G N 5.844 114.636 108.800 -0.013 0.000 3.298 165 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.260 165 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.260 165 G C 1.057 175.937 174.900 -0.033 0.000 1.681 165 G CA 0.643 45.726 45.100 -0.028 0.000 1.094 165 G HN 0.722 nan 8.290 nan 0.000 0.575 166 A N -0.024 122.766 122.820 -0.051 0.000 1.892 166 A HA -0.082 4.235 4.320 -0.006 0.000 0.218 166 A C 2.220 179.791 177.584 -0.022 0.000 1.188 166 A CA 2.684 54.691 52.037 -0.049 0.000 0.631 166 A CB -0.663 18.291 19.000 -0.076 0.000 0.822 166 A HN 0.793 nan 8.150 nan 0.000 0.447 167 Q N -2.060 117.734 119.800 -0.009 0.000 2.472 167 Q HA 0.246 4.582 4.340 -0.006 0.000 0.208 167 Q C 1.273 177.277 176.000 0.008 0.000 0.958 167 Q CA 0.477 56.285 55.803 0.009 0.000 0.932 167 Q CB 0.074 28.828 28.738 0.026 0.000 1.007 167 Q HN 0.942 nan 8.270 nan 0.000 0.508 168 G N -0.002 108.798 108.800 -0.000 0.000 2.213 168 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.226 168 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.226 168 G C 0.390 175.290 174.900 0.001 0.000 0.992 168 G CA -0.440 44.659 45.100 -0.001 0.000 0.632 168 G HN 0.524 nan 8.290 nan 0.000 0.511 169 G N 0.470 109.273 108.800 0.005 0.000 2.491 169 G HA2 0.475 4.432 3.960 -0.006 0.000 0.242 169 G HA3 0.475 4.432 3.960 -0.006 0.000 0.242 169 G C -0.007 174.894 174.900 0.002 0.000 1.266 169 G CA -0.075 45.030 45.100 0.007 0.000 0.844 169 G HN 0.432 nan 8.290 nan 0.000 0.571 170 K N 1.770 122.171 120.400 0.001 0.000 2.211 170 K HA 0.406 4.723 4.320 -0.006 0.000 0.275 170 K C 1.147 177.746 176.600 -0.002 0.000 1.024 170 K CA -0.260 56.025 56.287 -0.003 0.000 0.887 170 K CB 1.922 34.419 32.500 -0.005 0.000 1.084 170 K HN 0.442 nan 8.250 nan 0.000 0.463 171 A N 4.223 127.041 122.820 -0.004 0.000 1.883 171 A HA -0.214 4.102 4.320 -0.006 0.000 0.217 171 A C 1.791 179.368 177.584 -0.012 0.000 1.186 171 A CA 1.527 53.562 52.037 -0.004 0.000 0.624 171 A CB -0.224 18.773 19.000 -0.004 0.000 0.822 171 A HN 0.752 nan 8.150 nan 0.000 0.444 172 K N -0.513 119.876 120.400 -0.018 0.000 2.063 172 K HA -0.188 4.128 4.320 -0.006 0.000 0.208 172 K C 1.571 178.160 176.600 -0.017 0.000 1.048 172 K CA 1.690 57.963 56.287 -0.023 0.000 0.928 172 K CB -0.389 32.096 32.500 -0.024 0.000 0.713 172 K HN 0.454 nan 8.250 nan 0.000 0.442 173 D N 0.624 121.018 120.400 -0.010 0.000 2.144 173 D HA -0.116 4.521 4.640 -0.006 0.000 0.200 173 D C 1.811 178.110 176.300 -0.001 0.000 0.978 173 D CA 1.263 55.260 54.000 -0.005 0.000 0.833 173 D CB -0.209 40.590 40.800 -0.001 0.000 0.961 173 D HN 0.205 nan 8.370 nan 0.000 0.470 174 A N 0.467 123.288 122.820 0.002 0.000 1.877 174 A HA -0.130 4.187 4.320 -0.006 0.000 0.216 174 A C 2.445 180.029 177.584 -0.000 0.000 1.186 174 A CA 1.269 53.311 52.037 0.008 0.000 0.620 174 A CB -0.787 18.223 19.000 0.015 0.000 0.822 174 A HN 0.144 nan 8.150 nan 0.000 0.443 175 V N 0.037 119.944 119.914 -0.012 0.000 2.295 175 V HA -0.258 3.859 4.120 -0.006 0.000 0.246 175 V C 2.513 178.591 176.094 -0.028 0.000 1.049 175 V CA 2.405 64.689 62.300 -0.028 0.000 1.024 175 V CB -0.687 31.109 31.823 -0.044 0.000 0.648 175 V HN 0.636 nan 8.190 nan 0.000 0.447 176 K N 0.365 120.752 120.400 -0.022 0.000 2.103 176 K HA -0.143 4.173 4.320 -0.006 0.000 0.207 176 K C 2.058 178.651 176.600 -0.012 0.000 1.048 176 K CA 1.509 57.784 56.287 -0.019 0.000 0.930 176 K CB -0.376 32.114 32.500 -0.016 0.000 0.716 176 K HN 0.459 nan 8.250 nan 0.000 0.444 177 A N -0.633 122.185 122.820 -0.004 0.000 2.119 177 A HA 0.113 4.430 4.320 -0.006 0.000 0.217 177 A C 1.397 178.984 177.584 0.004 0.000 1.153 177 A CA 1.265 53.306 52.037 0.006 0.000 0.692 177 A CB -0.241 18.770 19.000 0.017 0.000 0.799 177 A HN 0.536 nan 8.150 nan 0.000 0.458 178 G N -2.908 105.888 108.800 -0.006 0.000 2.198 178 G HA2 0.258 4.215 3.960 -0.006 0.000 0.156 178 G HA3 0.258 4.215 3.960 -0.006 0.000 0.156 178 G C 0.224 175.115 174.900 -0.014 0.000 1.012 178 G CA -0.019 45.073 45.100 -0.013 0.000 0.692 178 G HN 1.346 nan 8.290 nan 0.000 0.492 179 A N 0.452 123.267 122.820 -0.008 0.000 2.450 179 A HA 0.574 4.890 4.320 -0.006 0.000 0.255 179 A C 1.066 178.627 177.584 -0.038 0.000 1.096 179 A CA 0.639 52.677 52.037 0.002 0.000 0.778 179 A CB 0.333 19.346 19.000 0.021 0.000 1.031 179 A HN 0.195 nan 8.150 nan 0.000 0.494 180 D N 0.374 120.747 120.400 -0.045 0.000 2.213 180 D HA 0.036 4.672 4.640 -0.006 0.000 0.205 180 D C -0.581 175.498 176.300 -0.369 0.000 0.961 180 D CA 1.674 55.555 54.000 -0.199 0.000 0.853 180 D CB 0.159 40.854 40.800 -0.175 0.000 0.967 180 D HN 0.656 nan 8.370 nan 0.000 0.496 181 Y N -0.175 120.124 120.300 -0.001 0.000 2.477 181 Y HA 0.372 4.919 4.550 -0.005 0.000 0.347 181 Y C -0.179 175.729 175.900 0.014 0.000 0.981 181 Y CA -1.372 56.737 58.100 0.016 0.000 1.033 181 Y CB 1.741 40.217 38.460 0.027 0.000 1.245 181 Y HN -0.240 nan 8.280 nan 0.000 0.455 182 I N 0.824 121.497 120.570 0.171 0.000 2.406 182 I HA 0.642 4.809 4.170 -0.006 0.000 0.290 182 I C -1.196 174.988 176.117 0.110 0.000 0.999 182 I CA -0.639 60.726 61.300 0.109 0.000 1.124 182 I CB 1.277 39.313 38.000 0.060 0.000 1.289 182 I HN 0.446 nan 8.210 nan 0.000 0.441 183 I N 6.600 127.219 120.570 0.082 0.000 2.395 183 I HA 0.449 4.616 4.170 -0.006 0.000 0.289 183 I C -0.566 175.582 176.117 0.050 0.000 1.023 183 I CA -0.636 60.701 61.300 0.062 0.000 1.350 183 I CB 1.462 39.485 38.000 0.039 0.000 1.409 183 I HN 0.409 nan 8.210 nan 0.000 0.507 184 V N 5.741 125.687 119.914 0.053 0.000 2.623 184 V HA 0.530 4.647 4.120 -0.006 0.000 0.304 184 V C 0.456 176.574 176.094 0.040 0.000 1.054 184 V CA -0.350 61.969 62.300 0.032 0.000 0.882 184 V CB 1.346 33.188 31.823 0.032 0.000 1.002 184 V HN 0.963 nan 8.190 nan 0.000 0.424 185 G N 3.015 111.815 108.800 0.000 0.000 2.495 185 G HA2 0.120 4.076 3.960 -0.006 0.000 0.219 185 G HA3 0.120 4.076 3.960 -0.006 0.000 0.219 185 G C 1.085 175.736 174.900 -0.416 0.000 1.875 185 G CA -0.107 45.010 45.100 0.028 0.000 0.757 185 G HN 0.534 nan 8.290 nan 0.000 0.682 186 R N 0.628 120.692 120.500 -0.726 0.000 2.103 186 R HA -0.092 4.245 4.340 -0.006 0.000 0.242 186 R C 2.827 178.821 176.300 -0.510 0.000 1.142 186 R CA 1.438 56.940 56.100 -0.997 0.000 0.960 186 R CB -0.446 29.532 30.300 -0.537 0.000 0.858 186 R HN 0.348 nan 8.270 nan 0.000 0.439 187 A N 0.501 123.158 122.820 -0.272 0.000 2.032 187 A HA -0.164 4.153 4.320 -0.006 0.000 0.221 187 A C 1.974 179.485 177.584 -0.122 0.000 1.165 187 A CA 1.382 53.328 52.037 -0.151 0.000 0.645 187 A CB -0.343 18.604 19.000 -0.087 0.000 0.807 187 A HN 0.256 nan 8.150 nan 0.000 0.453 188 I N -2.277 118.214 120.570 -0.131 0.000 2.900 188 I HA -0.037 4.129 4.170 -0.006 0.000 0.251 188 I C 2.297 178.417 176.117 0.005 0.000 1.102 188 I CA 0.789 62.069 61.300 -0.034 0.000 1.457 188 I CB -0.410 37.609 38.000 0.033 0.000 1.285 188 I HN 0.549 nan 8.210 nan 0.000 0.459 189 Y N 0.202 120.500 120.300 -0.002 0.000 2.571 189 Y HA 0.112 4.659 4.550 -0.006 0.000 0.294 189 Y C 1.624 177.518 175.900 -0.012 0.000 1.141 189 Y CA 0.520 58.615 58.100 -0.008 0.000 1.308 189 Y CB -1.067 37.382 38.460 -0.019 0.000 1.002 189 Y HN 0.077 nan 8.280 nan 0.000 0.551 190 N N 0.859 119.489 118.700 -0.117 0.000 2.299 190 N HA 0.246 4.983 4.740 -0.006 0.000 0.187 190 N C 0.085 175.582 175.510 -0.022 0.000 1.099 190 N CA 0.583 53.606 53.050 -0.045 0.000 0.867 190 N CB 0.149 38.539 38.487 -0.161 0.000 0.974 190 N HN 0.438 nan 8.380 nan 0.000 0.477 191 A N 0.996 123.802 122.820 -0.023 0.000 2.388 191 A HA 0.364 4.680 4.320 -0.006 0.000 0.257 191 A C -1.181 176.410 177.584 0.011 0.000 1.095 191 A CA -0.938 51.092 52.037 -0.011 0.000 0.791 191 A CB 0.386 19.376 19.000 -0.016 0.000 1.029 191 A HN -0.003 nan 8.150 nan 0.000 0.489 192 P HA -0.105 nan 4.420 nan 0.000 0.216 192 P C 0.231 177.541 177.300 0.016 0.000 1.150 192 P CA 1.355 64.462 63.100 0.012 0.000 0.843 192 P CB 0.213 31.916 31.700 0.006 0.000 0.787 193 N N -1.856 116.852 118.700 0.013 0.000 2.682 193 N HA 0.173 4.909 4.740 -0.006 0.000 0.252 193 N C -2.196 173.326 175.510 0.020 0.000 1.081 193 N CA -2.284 50.776 53.050 0.017 0.000 0.844 193 N CB 0.735 39.228 38.487 0.010 0.000 1.167 193 N HN -0.194 nan 8.380 nan 0.000 0.523 194 P HA -0.155 nan 4.420 nan 0.000 0.216 194 P C 1.370 178.698 177.300 0.048 0.000 1.153 194 P CA 1.159 64.286 63.100 0.044 0.000 0.858 194 P CB 0.419 32.156 31.700 0.062 0.000 0.789 195 R N 0.153 120.688 120.500 0.058 0.000 2.081 195 R HA -0.187 4.149 4.340 -0.006 0.000 0.235 195 R C 2.289 178.604 176.300 0.025 0.000 1.131 195 R CA 1.744 57.898 56.100 0.090 0.000 0.960 195 R CB -0.491 29.875 30.300 0.109 0.000 0.856 195 R HN 0.172 nan 8.270 nan 0.000 0.436 196 E N -0.281 119.919 120.200 -0.001 0.000 2.077 196 E HA -0.185 4.162 4.350 -0.006 0.000 0.193 196 E C 1.766 178.326 176.600 -0.065 0.000 0.989 196 E CA 1.152 57.526 56.400 -0.044 0.000 0.800 196 E CB -0.093 29.594 29.700 -0.021 0.000 0.746 196 E HN 0.473 nan 8.360 nan 0.000 0.452 197 A N 1.191 123.990 122.820 -0.034 0.000 1.902 197 A HA -0.105 4.211 4.320 -0.006 0.000 0.217 197 A C 2.384 179.945 177.584 -0.038 0.000 1.181 197 A CA 1.826 53.844 52.037 -0.033 0.000 0.623 197 A CB -0.763 18.226 19.000 -0.019 0.000 0.818 197 A HN 0.415 nan 8.150 nan 0.000 0.443 198 A N -0.162 122.643 122.820 -0.024 0.000 1.873 198 A HA -0.159 4.158 4.320 -0.006 0.000 0.215 198 A C 2.147 179.654 177.584 -0.128 0.000 1.186 198 A CA 1.967 54.003 52.037 -0.001 0.000 0.616 198 A CB -0.483 18.575 19.000 0.096 0.000 0.823 198 A HN 0.557 nan 8.150 nan 0.000 0.442 199 K N -0.177 119.987 120.400 -0.392 0.000 2.103 199 K HA -0.118 4.199 4.320 -0.006 0.000 0.207 199 K C 2.092 178.543 176.600 -0.248 0.000 1.048 199 K CA 1.298 57.149 56.287 -0.726 0.000 0.930 199 K CB -0.340 31.648 32.500 -0.854 0.000 0.716 199 K HN 0.355 nan 8.250 nan 0.000 0.444 200 A N 1.287 124.021 122.820 -0.143 0.000 1.902 200 A HA -0.120 4.196 4.320 -0.006 0.000 0.217 200 A C 2.059 179.626 177.584 -0.027 0.000 1.181 200 A CA 1.434 53.431 52.037 -0.067 0.000 0.623 200 A CB -0.463 18.506 19.000 -0.053 0.000 0.818 200 A HN 0.360 nan 8.150 nan 0.000 0.443 201 I N -2.293 118.271 120.570 -0.010 0.000 2.353 201 I HA -0.192 3.975 4.170 -0.006 0.000 0.248 201 I C 2.422 178.566 176.117 0.046 0.000 1.119 201 I CA 1.347 62.656 61.300 0.015 0.000 1.417 201 I CB -0.382 37.634 38.000 0.028 0.000 1.078 201 I HN 0.534 nan 8.210 nan 0.000 0.421 202 Y N 2.201 122.461 120.300 -0.067 0.000 2.128 202 Y HA -0.322 4.224 4.550 -0.006 0.000 0.284 202 Y C 2.160 178.040 175.900 -0.034 0.000 1.154 202 Y CA 1.894 59.976 58.100 -0.030 0.000 1.149 202 Y CB -0.177 38.261 38.460 -0.038 0.000 0.976 202 Y HN 0.188 nan 8.280 nan 0.000 0.505 203 D N 0.032 120.473 120.400 0.069 0.000 2.219 203 D HA -0.171 4.466 4.640 -0.006 0.000 0.205 203 D C 1.942 178.202 176.300 -0.066 0.000 0.970 203 D CA 1.254 55.248 54.000 -0.011 0.000 0.851 203 D CB -0.273 40.544 40.800 0.028 0.000 0.943 203 D HN 0.607 nan 8.370 nan 0.000 0.488 204 E N 0.460 120.629 120.200 -0.052 0.000 2.106 204 E HA -0.143 4.203 4.350 -0.006 0.000 0.192 204 E C 2.144 178.699 176.600 -0.075 0.000 0.984 204 E CA 0.699 57.069 56.400 -0.050 0.000 0.806 204 E CB 0.051 29.732 29.700 -0.032 0.000 0.750 204 E HN 0.398 nan 8.360 nan 0.000 0.458 205 I N -1.558 118.947 120.570 -0.109 0.000 3.419 205 I HA 0.083 4.250 4.170 -0.006 0.000 0.286 205 I C 0.640 176.656 176.117 -0.169 0.000 1.268 205 I CA 0.001 61.226 61.300 -0.124 0.000 1.414 205 I CB 0.035 37.964 38.000 -0.117 0.000 1.074 205 I HN -0.233 nan 8.210 nan 0.000 0.457 206 R N 2.879 123.244 120.500 -0.225 0.000 2.502 206 R HA 0.300 4.637 4.340 -0.006 0.000 0.292 206 R C 0.741 176.969 176.300 -0.120 0.000 0.998 206 R CA 0.818 56.789 56.100 -0.216 0.000 1.056 206 R CB -0.076 30.097 30.300 -0.211 0.000 0.939 206 R HN 0.596 nan 8.270 nan 0.000 0.411 207 G N 1.946 110.685 108.800 -0.101 0.000 2.470 207 G HA2 -0.219 3.738 3.960 -0.006 0.000 0.286 207 G HA3 -0.219 3.738 3.960 -0.006 0.000 0.286 207 G C 0.148 175.013 174.900 -0.059 0.000 1.115 207 G CA 0.120 45.180 45.100 -0.067 0.000 1.122 207 G HN 0.595 nan 8.290 nan 0.000 0.522 208 V N 0.000 119.876 119.914 -0.064 0.000 2.409 208 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 208 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 208 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556