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 3l0g_1_D DATA FIRST_RESID 2 DATA SEQUENCE KISFSEIIHN ALKEDLGDKG DITTNSILIN EKVNFAINTR ENLVVCGIPI DATA SEQUENCE LEEVFNMNKE HVKYEIHKKD GDITGKNSTL VSGEALAIYL LPIERVILNF DATA SEQUENCE IQHASGIASI TRQFVDEVSG TKVKIRSTRK TTPGLRMLDK YSVCIGGGES DATA SEQUENCE YRDNLCDGVL IKDNHIASCG SITLAIQRLR KNLKNEYIAI ECDNISQVEE DATA SEQUENCE SLSNNVDMIL LDNMSISEIK KAVDIVNGKS VLEVSGCVNI RNVRNIALTG DATA SEQUENCE VDYISIGCIT NSFQNKDIGL DIEY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.501 176.600 -0.166 0.000 0.988 2 K CA 0.000 56.225 56.287 -0.104 0.000 0.838 2 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 3 I N 1.637 122.066 120.570 -0.234 0.000 2.496 3 I HA 0.443 4.613 4.170 -0.000 0.000 0.285 3 I C 0.328 176.098 176.117 -0.577 0.000 1.080 3 I CA 0.115 61.181 61.300 -0.390 0.000 1.404 3 I CB 1.032 38.758 38.000 -0.458 0.000 1.403 3 I HN 0.662 nan 8.210 nan 0.000 0.539 4 S N 5.606 120.994 115.700 -0.520 0.000 2.501 4 S HA 0.491 4.961 4.470 -0.000 0.000 0.301 4 S C -0.004 174.263 174.600 -0.555 0.000 1.096 4 S CA -0.567 57.340 58.200 -0.489 0.000 1.063 4 S CB 0.913 63.973 63.200 -0.234 0.000 1.042 4 S HN 0.548 nan 8.310 nan 0.000 0.494 5 F N 2.102 121.956 119.950 -0.159 0.000 2.678 5 F HA 0.294 4.821 4.527 -0.000 0.000 0.305 5 F C 2.246 177.962 175.800 -0.140 0.000 1.090 5 F CA -0.279 57.609 58.000 -0.186 0.000 1.272 5 F CB -0.413 38.406 39.000 -0.302 0.000 1.060 5 F HN 0.493 nan 8.300 nan 0.000 0.576 6 S N 0.275 115.987 115.700 0.020 0.000 2.370 6 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 6 S C 1.948 176.588 174.600 0.066 0.000 1.033 6 S CA 1.694 59.908 58.200 0.024 0.000 1.011 6 S CB -0.216 62.978 63.200 -0.010 0.000 0.852 6 S HN 0.484 nan 8.310 nan 0.000 0.457 7 E N 0.952 121.191 120.200 0.065 0.000 2.046 7 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 7 E C 2.239 178.927 176.600 0.146 0.000 0.982 7 E CA 1.327 57.792 56.400 0.109 0.000 0.800 7 E CB -0.408 29.336 29.700 0.073 0.000 0.756 7 E HN 0.727 nan 8.360 nan 0.000 0.449 8 I N -0.865 119.787 120.570 0.136 0.000 2.361 8 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 8 I C 2.252 178.520 176.117 0.251 0.000 1.133 8 I CA 1.266 62.676 61.300 0.184 0.000 1.413 8 I CB -0.366 37.760 38.000 0.210 0.000 1.073 8 I HN -0.008 nan 8.210 nan 0.000 0.424 9 I N 1.222 121.871 120.570 0.132 0.000 2.179 9 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 9 I C 2.853 179.076 176.117 0.176 0.000 1.088 9 I CA 1.955 63.335 61.300 0.133 0.000 1.357 9 I CB -0.674 37.324 38.000 -0.003 0.000 1.051 9 I HN 0.361 nan 8.210 nan 0.000 0.409 10 H N 1.356 120.470 119.070 0.074 0.000 2.352 10 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 10 H C 1.892 177.258 175.328 0.063 0.000 1.097 10 H CA 2.293 58.376 56.048 0.059 0.000 1.311 10 H CB -0.294 29.491 29.762 0.040 0.000 1.377 10 H HN 0.334 nan 8.280 nan 0.000 0.504 11 N N -0.391 118.269 118.700 -0.066 0.000 2.188 11 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 11 N C 2.042 177.493 175.510 -0.098 0.000 1.018 11 N CA 0.726 53.698 53.050 -0.130 0.000 0.858 11 N CB -0.122 38.364 38.487 -0.003 0.000 0.989 11 N HN 0.460 nan 8.380 nan 0.000 0.426 12 A N 1.472 124.291 122.820 -0.002 0.000 1.877 12 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 12 A C 2.158 179.713 177.584 -0.049 0.000 1.186 12 A CA 1.057 53.073 52.037 -0.036 0.000 0.620 12 A CB -0.787 18.210 19.000 -0.005 0.000 0.822 12 A HN 0.160 nan 8.150 nan 0.000 0.443 13 L N -0.579 120.633 121.223 -0.019 0.000 2.017 13 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 13 L C 3.234 180.052 176.870 -0.087 0.000 1.073 13 L CA 1.977 56.800 54.840 -0.028 0.000 0.745 13 L CB -0.693 41.378 42.059 0.021 0.000 0.894 13 L HN 0.531 nan 8.230 nan 0.000 0.432 14 K N 0.852 121.134 120.400 -0.196 0.000 2.057 14 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 14 K C 1.859 178.393 176.600 -0.111 0.000 1.049 14 K CA 1.695 57.868 56.287 -0.191 0.000 0.931 14 K CB -1.020 31.278 32.500 -0.336 0.000 0.714 14 K HN 0.713 nan 8.250 nan 0.000 0.440 15 E N -0.201 119.935 120.200 -0.107 0.000 2.204 15 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 15 E C 1.314 177.876 176.600 -0.063 0.000 0.989 15 E CA 1.494 57.848 56.400 -0.077 0.000 0.824 15 E CB -0.088 29.565 29.700 -0.079 0.000 0.756 15 E HN 0.501 nan 8.360 nan 0.000 0.477 16 D N -0.016 120.347 120.400 -0.063 0.000 2.277 16 D HA 0.100 4.740 4.640 -0.000 0.000 0.209 16 D C 1.723 178.001 176.300 -0.037 0.000 0.970 16 D CA 0.494 54.464 54.000 -0.051 0.000 0.874 16 D CB 0.311 41.080 40.800 -0.052 0.000 0.982 16 D HN 0.227 nan 8.370 nan 0.000 0.504 17 L N -0.933 120.269 121.223 -0.034 0.000 2.638 17 L HA 0.340 4.680 4.340 -0.000 0.000 0.232 17 L C 1.677 178.535 176.870 -0.019 0.000 1.099 17 L CA 0.098 54.925 54.840 -0.022 0.000 0.883 17 L CB -0.047 42.007 42.059 -0.009 0.000 1.136 17 L HN 0.066 nan 8.230 nan 0.000 0.492 18 G N 1.246 110.030 108.800 -0.027 0.000 2.660 18 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.338 18 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.338 18 G C 0.511 175.408 174.900 -0.006 0.000 1.336 18 G CA 0.944 46.032 45.100 -0.020 0.000 0.990 18 G HN 0.323 nan 8.290 nan 0.000 0.537 19 D N 0.033 120.431 120.400 -0.003 0.000 2.338 19 D HA 0.071 4.711 4.640 -0.000 0.000 0.208 19 D C 2.374 178.675 176.300 0.001 0.000 0.997 19 D CA 0.840 54.842 54.000 0.004 0.000 0.880 19 D CB 0.153 40.955 40.800 0.005 0.000 0.980 19 D HN 0.530 nan 8.370 nan 0.000 0.509 20 K N 0.744 121.140 120.400 -0.006 0.000 2.400 20 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 20 K C 1.166 177.758 176.600 -0.014 0.000 1.033 20 K CA 0.360 56.641 56.287 -0.010 0.000 1.021 20 K CB 0.698 33.190 32.500 -0.013 0.000 0.808 20 K HN 0.084 nan 8.250 nan 0.000 0.505 21 G N 2.283 111.075 108.800 -0.013 0.000 2.698 21 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.233 21 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.233 21 G C -1.057 173.827 174.900 -0.027 0.000 1.352 21 G CA -0.244 44.845 45.100 -0.019 0.000 0.879 21 G HN 0.333 nan 8.290 nan 0.000 0.567 22 D N 1.050 121.429 120.400 -0.035 0.000 2.435 22 D HA 0.294 4.934 4.640 -0.000 0.000 0.230 22 D C 2.082 178.357 176.300 -0.041 0.000 1.215 22 D CA 0.026 54.004 54.000 -0.037 0.000 0.947 22 D CB -0.322 40.453 40.800 -0.042 0.000 1.048 22 D HN 0.755 nan 8.370 nan 0.000 0.512 23 I N 0.624 121.174 120.570 -0.033 0.000 2.361 23 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 23 I C 1.322 177.418 176.117 -0.034 0.000 1.133 23 I CA 0.701 61.981 61.300 -0.032 0.000 1.413 23 I CB -0.443 37.542 38.000 -0.025 0.000 1.073 23 I HN 0.094 nan 8.210 nan 0.000 0.424 24 T N 1.189 115.723 114.554 -0.032 0.000 2.668 24 T HA -0.122 4.228 4.350 -0.000 0.000 0.262 24 T C 1.908 176.585 174.700 -0.037 0.000 1.045 24 T CA 2.357 64.439 62.100 -0.030 0.000 1.152 24 T CB -0.579 68.273 68.868 -0.026 0.000 0.864 24 T HN 0.429 nan 8.240 nan 0.000 0.419 25 T N 2.783 117.310 114.554 -0.044 0.000 2.684 25 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 25 T C 1.961 176.617 174.700 -0.073 0.000 1.036 25 T CA 1.076 63.141 62.100 -0.057 0.000 1.148 25 T CB -0.412 68.416 68.868 -0.067 0.000 0.863 25 T HN 0.272 nan 8.240 nan 0.000 0.436 26 N N 1.016 119.669 118.700 -0.078 0.000 2.381 26 N HA 0.020 4.760 4.740 -0.000 0.000 0.182 26 N C 1.722 177.192 175.510 -0.067 0.000 1.025 26 N CA 0.587 53.584 53.050 -0.089 0.000 0.888 26 N CB -0.189 38.246 38.487 -0.087 0.000 0.965 26 N HN 0.273 nan 8.380 nan 0.000 0.438 27 S N -0.203 115.467 115.700 -0.050 0.000 2.548 27 S HA 0.289 4.759 4.470 -0.000 0.000 0.215 27 S C 1.722 176.302 174.600 -0.034 0.000 0.976 27 S CA -0.047 58.130 58.200 -0.038 0.000 0.908 27 S CB 0.650 63.832 63.200 -0.030 0.000 0.781 27 S HN 0.248 nan 8.310 nan 0.000 0.519 28 I N 0.012 120.559 120.570 -0.039 0.000 3.565 28 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 28 I C -0.103 175.993 176.117 -0.034 0.000 1.193 28 I CA 0.355 61.636 61.300 -0.031 0.000 1.402 28 I CB 0.391 38.375 38.000 -0.027 0.000 1.284 28 I HN 0.065 nan 8.210 nan 0.000 0.454 29 L N 1.127 122.322 121.223 -0.048 0.000 2.357 29 L HA 0.384 4.724 4.340 -0.000 0.000 0.273 29 L C 0.182 177.016 176.870 -0.060 0.000 1.080 29 L CA -0.079 54.731 54.840 -0.050 0.000 0.803 29 L CB 1.873 43.895 42.059 -0.061 0.000 1.174 29 L HN 0.100 nan 8.230 nan 0.000 0.443 30 I N 0.710 121.254 120.570 -0.044 0.000 4.786 30 I HA 0.160 4.330 4.170 -0.000 0.000 0.248 30 I C 0.731 176.829 176.117 -0.032 0.000 0.841 30 I CA -0.325 60.951 61.300 -0.040 0.000 2.395 30 I CB 0.180 38.166 38.000 -0.023 0.000 1.493 30 I HN 0.531 nan 8.210 nan 0.000 0.494 31 N N 1.140 119.835 118.700 -0.008 0.000 2.234 31 N HA 0.155 4.895 4.740 -0.000 0.000 0.227 31 N C -0.657 174.867 175.510 0.023 0.000 1.151 31 N CA 0.037 53.095 53.050 0.012 0.000 0.865 31 N CB 0.457 38.956 38.487 0.020 0.000 1.066 31 N HN 0.286 nan 8.380 nan 0.000 0.515 32 E N 1.571 121.780 120.200 0.015 0.000 2.415 32 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 32 E C 0.627 177.253 176.600 0.042 0.000 0.995 32 E CA 0.292 56.707 56.400 0.025 0.000 0.915 32 E CB 0.387 30.097 29.700 0.017 0.000 0.951 32 E HN 0.187 nan 8.360 nan 0.000 0.449 33 K N 1.381 121.812 120.400 0.051 0.000 2.138 33 K HA 0.684 5.004 4.320 -0.000 0.000 0.263 33 K C -0.392 176.251 176.600 0.073 0.000 0.965 33 K CA -0.583 55.745 56.287 0.070 0.000 0.868 33 K CB 1.148 33.689 32.500 0.068 0.000 1.083 33 K HN 0.526 nan 8.250 nan 0.000 0.443 34 V N -1.075 118.899 119.914 0.101 0.000 2.962 34 V HA 0.628 4.748 4.120 -0.000 0.000 0.313 34 V C -0.797 175.395 176.094 0.164 0.000 1.099 34 V CA -1.449 60.921 62.300 0.117 0.000 0.971 34 V CB 2.131 34.027 31.823 0.122 0.000 1.028 34 V HN 0.783 nan 8.190 nan 0.000 0.430 35 N N 3.104 121.877 118.700 0.121 0.000 2.472 35 N HA 0.623 5.363 4.740 -0.000 0.000 0.277 35 N C -0.773 174.832 175.510 0.158 0.000 1.081 35 N CA 0.019 53.117 53.050 0.080 0.000 0.973 35 N CB 1.411 39.910 38.487 0.020 0.000 1.105 35 N HN 0.856 nan 8.380 nan 0.000 0.470 36 F N -0.713 119.266 119.950 0.049 0.000 2.603 36 F HA 0.903 5.430 4.527 -0.000 0.000 0.317 36 F C -0.928 174.926 175.800 0.090 0.000 1.066 36 F CA -1.426 56.611 58.000 0.063 0.000 0.941 36 F CB 1.333 40.370 39.000 0.061 0.000 1.291 36 F HN 0.398 nan 8.300 nan 0.000 0.472 37 A N 2.745 125.723 122.820 0.264 0.000 2.455 37 A HA 0.719 5.039 4.320 -0.000 0.000 0.300 37 A C -1.494 176.264 177.584 0.291 0.000 1.040 37 A CA -0.695 51.460 52.037 0.197 0.000 0.697 37 A CB 1.184 20.247 19.000 0.104 0.000 1.265 37 A HN 0.702 nan 8.150 nan 0.000 0.407 38 I N 3.345 124.095 120.570 0.299 0.000 2.291 38 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 38 I C -0.605 175.604 176.117 0.155 0.000 1.064 38 I CA -0.211 61.222 61.300 0.223 0.000 1.269 38 I CB 0.142 38.272 38.000 0.217 0.000 1.418 38 I HN 0.490 nan 8.210 nan 0.000 0.485 39 N N 4.303 123.075 118.700 0.121 0.000 2.342 39 N HA 0.274 5.014 4.740 -0.000 0.000 0.293 39 N C 0.142 175.697 175.510 0.074 0.000 1.026 39 N CA -0.351 52.754 53.050 0.092 0.000 0.857 39 N CB 2.208 40.742 38.487 0.079 0.000 1.256 39 N HN 0.539 nan 8.380 nan 0.000 0.484 40 T N -0.241 114.352 114.554 0.065 0.000 2.900 40 T HA 0.229 4.579 4.350 -0.000 0.000 0.307 40 T C 0.805 175.532 174.700 0.045 0.000 1.065 40 T CA -0.256 61.876 62.100 0.053 0.000 1.105 40 T CB 0.878 69.775 68.868 0.048 0.000 0.979 40 T HN 0.311 nan 8.240 nan 0.000 0.544 41 R N 1.179 121.703 120.500 0.040 0.000 2.509 41 R HA 0.310 4.650 4.340 -0.000 0.000 0.300 41 R C 0.337 176.654 176.300 0.028 0.000 0.985 41 R CA -0.136 55.984 56.100 0.033 0.000 1.092 41 R CB -0.503 29.816 30.300 0.031 0.000 1.237 41 R HN 0.984 nan 8.270 nan 0.000 0.546 42 E N -0.764 119.454 120.200 0.030 0.000 2.422 42 E HA 0.227 4.577 4.350 -0.000 0.000 0.280 42 E C -1.354 175.262 176.600 0.027 0.000 1.091 42 E CA -0.877 55.538 56.400 0.026 0.000 0.849 42 E CB 0.443 30.159 29.700 0.026 0.000 1.353 42 E HN -0.108 nan 8.360 nan 0.000 0.449 43 N N 0.294 119.007 118.700 0.022 0.000 2.356 43 N HA 0.251 4.991 4.740 -0.000 0.000 0.252 43 N C -0.649 174.875 175.510 0.024 0.000 1.241 43 N CA 0.710 53.772 53.050 0.021 0.000 0.861 43 N CB 0.141 38.637 38.487 0.015 0.000 1.075 43 N HN 0.388 nan 8.380 nan 0.000 0.461 44 L N -1.497 119.740 121.223 0.024 0.000 2.869 44 L HA 0.496 4.836 4.340 -0.000 0.000 0.265 44 L C -1.203 175.679 176.870 0.020 0.000 1.011 44 L CA -1.117 53.738 54.840 0.024 0.000 0.913 44 L CB 0.819 42.897 42.059 0.032 0.000 1.490 44 L HN 0.056 nan 8.230 nan 0.000 0.410 45 V N 1.606 121.528 119.914 0.013 0.000 2.406 45 V HA 0.434 4.554 4.120 -0.000 0.000 0.272 45 V C 0.276 176.375 176.094 0.010 0.000 1.043 45 V CA -0.601 61.702 62.300 0.006 0.000 0.915 45 V CB 1.329 33.146 31.823 -0.009 0.000 0.988 45 V HN 0.583 nan 8.190 nan 0.000 0.466 46 V N 4.803 124.729 119.914 0.019 0.000 2.572 46 V HA 0.229 4.349 4.120 -0.000 0.000 0.291 46 V C 0.250 176.360 176.094 0.026 0.000 1.039 46 V CA 0.121 62.439 62.300 0.030 0.000 1.055 46 V CB 0.909 32.758 31.823 0.042 0.000 0.969 46 V HN 1.039 nan 8.190 nan 0.000 0.482 47 C N 3.731 123.054 119.300 0.038 0.000 3.082 47 C HA 0.724 5.184 4.460 -0.000 0.000 0.324 47 C C 0.819 175.855 174.990 0.076 0.000 1.210 47 C CA 0.351 59.405 59.018 0.061 0.000 1.366 47 C CB 0.990 28.742 27.740 0.019 0.000 1.756 47 C HN 1.451 nan 8.230 nan 0.000 0.485 48 G N 4.236 113.102 108.800 0.110 0.000 2.159 48 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.227 48 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.227 48 G C 0.624 175.487 174.900 -0.062 0.000 0.986 48 G CA 0.361 45.444 45.100 -0.028 0.000 0.651 48 G HN 0.754 nan 8.290 nan 0.000 0.523 49 I N 1.150 121.725 120.570 0.009 0.000 2.264 49 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 49 I C 0.235 176.328 176.117 -0.040 0.000 1.111 49 I CA 1.976 63.268 61.300 -0.014 0.000 1.382 49 I CB -1.747 36.275 38.000 0.037 0.000 1.060 49 I HN 0.132 nan 8.210 nan 0.000 0.418 50 P HA -0.105 nan 4.420 nan 0.000 0.219 50 P C 2.051 179.315 177.300 -0.061 0.000 1.146 50 P CA 1.278 64.387 63.100 0.014 0.000 0.808 50 P CB 0.053 31.808 31.700 0.091 0.000 0.779 51 I N -1.304 119.150 120.570 -0.194 0.000 2.233 51 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 51 I C 2.340 178.277 176.117 -0.299 0.000 1.093 51 I CA 0.998 62.102 61.300 -0.326 0.000 1.380 51 I CB -0.573 37.049 38.000 -0.630 0.000 1.067 51 I HN -0.074 nan 8.210 nan 0.000 0.413 52 L N 1.019 122.047 121.223 -0.325 0.000 2.013 52 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 52 L C 2.511 179.036 176.870 -0.574 0.000 1.073 52 L CA 1.861 56.377 54.840 -0.539 0.000 0.753 52 L CB -0.291 41.458 42.059 -0.517 0.000 0.890 52 L HN 0.243 nan 8.230 nan 0.000 0.432 53 E N -0.475 119.553 120.200 -0.288 0.000 2.085 53 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 53 E C 2.053 178.647 176.600 -0.011 0.000 0.994 53 E CA 1.662 58.005 56.400 -0.095 0.000 0.801 53 E CB -0.126 29.623 29.700 0.082 0.000 0.743 53 E HN 0.603 nan 8.360 nan 0.000 0.453 54 E N 0.494 120.667 120.200 -0.045 0.000 2.047 54 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 54 E C 2.152 178.758 176.600 0.011 0.000 0.987 54 E CA 1.093 57.492 56.400 -0.001 0.000 0.799 54 E CB 0.203 29.892 29.700 -0.019 0.000 0.752 54 E HN 0.030 nan 8.360 nan 0.000 0.449 55 V N 0.910 120.793 119.914 -0.051 0.000 2.295 55 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 55 V C 2.201 178.382 176.094 0.146 0.000 1.049 55 V CA 1.547 63.852 62.300 0.008 0.000 1.024 55 V CB -0.654 31.134 31.823 -0.059 0.000 0.648 55 V HN 0.304 nan 8.190 nan 0.000 0.447 56 F N 1.186 121.080 119.950 -0.093 0.000 2.134 56 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 56 F C 2.281 178.113 175.800 0.054 0.000 1.097 56 F CA 1.246 59.187 58.000 -0.098 0.000 1.264 56 F CB -1.542 37.197 39.000 -0.435 0.000 1.001 56 F HN 0.312 nan 8.300 nan 0.000 0.479 57 N N -0.279 118.591 118.700 0.283 0.000 2.443 57 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 57 N C 1.711 177.295 175.510 0.122 0.000 1.037 57 N CA 0.651 53.830 53.050 0.214 0.000 0.896 57 N CB -0.231 38.361 38.487 0.174 0.000 0.959 57 N HN 0.275 nan 8.380 nan 0.000 0.442 58 M N 0.278 119.947 119.600 0.114 0.000 2.374 58 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 58 M C 0.162 176.499 176.300 0.062 0.000 1.067 58 M CA 1.073 56.422 55.300 0.083 0.000 1.103 58 M CB 0.105 32.762 32.600 0.096 0.000 1.402 58 M HN 0.129 nan 8.290 nan 0.000 0.444 59 N N 0.282 119.021 118.700 0.065 0.000 2.610 59 N HA 0.141 4.881 4.740 -0.000 0.000 0.309 59 N C 1.030 176.503 175.510 -0.063 0.000 1.536 59 N CA 0.049 53.090 53.050 -0.014 0.000 0.954 59 N CB 0.491 38.987 38.487 0.015 0.000 1.310 59 N HN 0.221 nan 8.380 nan 0.000 0.502 60 K N 0.941 121.316 120.400 -0.042 0.000 2.113 60 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 60 K C 2.056 178.569 176.600 -0.144 0.000 1.047 60 K CA 2.096 58.359 56.287 -0.040 0.000 0.928 60 K CB -1.268 31.217 32.500 -0.025 0.000 0.716 60 K HN 0.539 nan 8.250 nan 0.000 0.446 61 E N 0.389 120.404 120.200 -0.308 0.000 2.150 61 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 61 E C 1.865 178.142 176.600 -0.540 0.000 0.985 61 E CA 1.346 57.448 56.400 -0.497 0.000 0.814 61 E CB -0.487 28.748 29.700 -0.775 0.000 0.752 61 E HN 0.913 nan 8.360 nan 0.000 0.466 62 H N -2.019 116.938 119.070 -0.189 0.000 2.755 62 H HA 0.397 4.953 4.556 -0.000 0.000 0.273 62 H C -0.424 174.858 175.328 -0.077 0.000 1.055 62 H CA 0.165 56.106 56.048 -0.178 0.000 1.191 62 H CB 1.095 30.577 29.762 -0.467 0.000 1.536 62 H HN 0.216 nan 8.280 nan 0.000 0.529 63 V N 1.512 121.430 119.914 0.007 0.000 2.483 63 V HA 0.546 4.666 4.120 -0.000 0.000 0.297 63 V C 0.069 176.212 176.094 0.082 0.000 1.027 63 V CA -0.938 61.363 62.300 0.001 0.000 0.855 63 V CB 1.396 33.107 31.823 -0.186 0.000 0.995 63 V HN 0.327 nan 8.190 nan 0.000 0.424 64 K N 4.192 124.664 120.400 0.121 0.000 2.323 64 K HA 0.864 5.184 4.320 -0.000 0.000 0.259 64 K C -1.102 175.586 176.600 0.147 0.000 0.947 64 K CA -0.583 55.751 56.287 0.077 0.000 0.819 64 K CB 1.825 34.335 32.500 0.016 0.000 1.109 64 K HN 1.073 nan 8.250 nan 0.000 0.429 65 Y N -1.594 118.704 120.300 -0.004 0.000 2.625 65 Y HA 0.773 5.323 4.550 -0.000 0.000 0.338 65 Y C -0.604 175.281 175.900 -0.025 0.000 1.123 65 Y CA -1.385 56.714 58.100 -0.003 0.000 1.046 65 Y CB 1.760 40.315 38.460 0.158 0.000 1.299 65 Y HN 0.565 nan 8.280 nan 0.000 0.464 66 E N 1.702 121.915 120.200 0.020 0.000 2.256 66 E HA 0.514 4.864 4.350 -0.000 0.000 0.268 66 E C -1.691 174.754 176.600 -0.258 0.000 0.877 66 E CA -0.655 55.652 56.400 -0.156 0.000 0.757 66 E CB 1.336 30.930 29.700 -0.177 0.000 1.183 66 E HN 0.650 nan 8.360 nan 0.000 0.418 67 I N 5.198 125.687 120.570 -0.136 0.000 2.371 67 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 67 I C 0.723 176.680 176.117 -0.266 0.000 1.028 67 I CA -0.045 61.194 61.300 -0.101 0.000 1.345 67 I CB 0.759 38.802 38.000 0.072 0.000 1.407 67 I HN 0.744 nan 8.210 nan 0.000 0.501 68 H N 4.792 123.922 119.070 0.100 0.000 2.750 68 H HA 0.305 4.861 4.556 -0.000 0.000 0.263 68 H C -0.102 175.261 175.328 0.058 0.000 0.964 68 H CA 0.211 56.298 56.048 0.066 0.000 1.205 68 H CB 1.008 30.802 29.762 0.054 0.000 1.454 68 H HN 0.352 nan 8.280 nan 0.000 0.503 69 K N 1.509 121.995 120.400 0.144 0.000 2.498 69 K HA 0.292 4.612 4.320 -0.000 0.000 0.254 69 K C -0.068 176.582 176.600 0.082 0.000 0.933 69 K CA -0.556 55.794 56.287 0.105 0.000 0.806 69 K CB 3.296 35.856 32.500 0.099 0.000 1.301 69 K HN 0.202 nan 8.250 nan 0.000 0.432 70 K N 0.121 120.564 120.400 0.071 0.000 2.258 70 K HA 0.433 4.753 4.320 -0.000 0.000 0.236 70 K C -0.736 175.903 176.600 0.064 0.000 1.008 70 K CA -0.765 55.564 56.287 0.070 0.000 0.869 70 K CB 0.845 33.386 32.500 0.067 0.000 1.171 70 K HN 0.172 nan 8.250 nan 0.000 0.447 71 D N 0.141 120.588 120.400 0.079 0.000 2.488 71 D HA 0.165 4.805 4.640 -0.000 0.000 0.238 71 D C 1.145 177.463 176.300 0.030 0.000 1.138 71 D CA 2.097 56.138 54.000 0.070 0.000 0.873 71 D CB 0.661 41.544 40.800 0.137 0.000 1.183 71 D HN 0.859 nan 8.370 nan 0.000 0.458 72 G N 2.333 111.134 108.800 0.001 0.000 2.241 72 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 72 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 72 G C 0.082 174.985 174.900 0.005 0.000 0.998 72 G CA -0.097 44.996 45.100 -0.012 0.000 0.621 72 G HN 0.553 nan 8.290 nan 0.000 0.519 73 D N 1.410 121.822 120.400 0.021 0.000 2.455 73 D HA 0.344 4.984 4.640 -0.000 0.000 0.241 73 D C 0.961 177.274 176.300 0.021 0.000 1.138 73 D CA 0.228 54.243 54.000 0.026 0.000 0.877 73 D CB 0.625 41.449 40.800 0.039 0.000 1.187 73 D HN 0.222 nan 8.370 nan 0.000 0.451 74 I N 1.997 122.578 120.570 0.018 0.000 2.315 74 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 74 I C 0.889 177.018 176.117 0.021 0.000 1.006 74 I CA -0.015 61.295 61.300 0.016 0.000 1.265 74 I CB 0.899 38.906 38.000 0.011 0.000 1.387 74 I HN 0.164 nan 8.210 nan 0.000 0.475 75 T N 3.950 118.518 114.554 0.023 0.000 2.887 75 T HA 0.774 5.124 4.350 -0.000 0.000 0.292 75 T C 0.027 174.741 174.700 0.024 0.000 1.087 75 T CA -0.408 61.708 62.100 0.027 0.000 1.009 75 T CB 2.116 71.006 68.868 0.037 0.000 1.203 75 T HN 0.790 nan 8.240 nan 0.000 0.518 76 G N 0.669 109.483 108.800 0.023 0.000 2.613 76 G HA2 0.535 4.495 3.960 -0.000 0.000 0.303 76 G HA3 0.535 4.495 3.960 -0.000 0.000 0.303 76 G C -0.684 174.230 174.900 0.023 0.000 1.312 76 G CA -0.646 44.465 45.100 0.020 0.000 1.036 76 G HN 0.827 nan 8.290 nan 0.000 0.513 77 K N -0.292 120.120 120.400 0.021 0.000 2.436 77 K HA 0.010 4.330 4.320 -0.000 0.000 0.275 77 K C 0.413 177.027 176.600 0.023 0.000 0.999 77 K CA 0.553 56.854 56.287 0.022 0.000 0.980 77 K CB -0.156 32.355 32.500 0.018 0.000 0.919 77 K HN 0.667 nan 8.250 nan 0.000 0.484 78 N N 0.735 119.451 118.700 0.028 0.000 2.754 78 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 78 N C -1.287 174.241 175.510 0.030 0.000 1.093 78 N CA 0.484 53.551 53.050 0.029 0.000 0.699 78 N CB -0.690 37.810 38.487 0.022 0.000 1.016 78 N HN 0.406 nan 8.380 nan 0.000 0.552 79 S N 0.045 115.767 115.700 0.037 0.000 2.508 79 S HA 0.368 4.838 4.470 -0.000 0.000 0.284 79 S C 0.159 174.795 174.600 0.059 0.000 1.192 79 S CA -0.359 57.865 58.200 0.040 0.000 1.070 79 S CB 0.980 64.205 63.200 0.042 0.000 1.004 79 S HN 0.169 nan 8.310 nan 0.000 0.493 80 T N 6.745 121.336 114.554 0.062 0.000 2.729 80 T HA 0.286 4.636 4.350 -0.000 0.000 0.296 80 T C 1.398 176.201 174.700 0.172 0.000 0.928 80 T CA -0.335 61.830 62.100 0.108 0.000 1.045 80 T CB 0.548 69.469 68.868 0.090 0.000 0.902 80 T HN 0.576 nan 8.240 nan 0.000 0.500 81 L N 3.099 124.423 121.223 0.169 0.000 2.162 81 L HA 0.225 4.565 4.340 -0.000 0.000 0.205 81 L C 0.296 177.277 176.870 0.185 0.000 1.086 81 L CA 0.425 55.363 54.840 0.163 0.000 0.778 81 L CB 0.068 42.195 42.059 0.113 0.000 0.928 81 L HN 0.371 nan 8.230 nan 0.000 0.446 82 V N -0.935 119.106 119.914 0.212 0.000 2.851 82 V HA 0.457 4.577 4.120 -0.000 0.000 0.307 82 V C -0.580 175.640 176.094 0.211 0.000 1.129 82 V CA -0.673 61.740 62.300 0.188 0.000 0.932 82 V CB 1.908 33.894 31.823 0.272 0.000 1.024 82 V HN 0.254 nan 8.190 nan 0.000 0.426 83 S N 1.900 117.653 115.700 0.089 0.000 2.632 83 S HA 1.058 5.527 4.470 -0.000 0.000 0.289 83 S C -0.217 174.111 174.600 -0.453 0.000 1.115 83 S CA 0.001 58.112 58.200 -0.148 0.000 0.889 83 S CB 2.520 65.752 63.200 0.053 0.000 1.116 83 S HN 1.946 nan 8.310 nan 0.000 0.486 84 G N 0.015 108.232 108.800 -0.972 0.000 2.392 84 G HA2 0.456 4.416 3.960 -0.000 0.000 0.260 84 G HA3 0.456 4.416 3.960 -0.000 0.000 0.260 84 G C -2.069 172.471 174.900 -0.600 0.000 1.226 84 G CA -0.561 44.114 45.100 -0.709 0.000 0.913 84 G HN 0.903 nan 8.290 nan 0.000 0.483 85 E N -0.709 119.431 120.200 -0.100 0.000 2.308 85 E HA 0.656 5.006 4.350 -0.000 0.000 0.275 85 E C -0.842 175.927 176.600 0.282 0.000 0.890 85 E CA -0.633 55.841 56.400 0.123 0.000 0.754 85 E CB 2.098 31.826 29.700 0.046 0.000 1.207 85 E HN 1.241 nan 8.360 nan 0.000 0.426 86 A N 3.165 126.148 122.820 0.271 0.000 2.606 86 A HA 0.510 4.830 4.320 -0.000 0.000 0.293 86 A C -1.776 175.889 177.584 0.135 0.000 1.082 86 A CA -0.753 51.386 52.037 0.170 0.000 0.685 86 A CB 1.213 20.238 19.000 0.042 0.000 1.284 86 A HN 0.529 nan 8.150 nan 0.000 0.408 87 L N 1.852 123.166 121.223 0.152 0.000 2.456 87 L HA 0.436 4.776 4.340 -0.000 0.000 0.277 87 L C 1.611 178.548 176.870 0.112 0.000 1.124 87 L CA 0.960 55.892 54.840 0.154 0.000 0.880 87 L CB 0.739 42.941 42.059 0.237 0.000 1.192 87 L HN 0.997 nan 8.230 nan 0.000 0.463 88 A N 5.407 128.259 122.820 0.053 0.000 1.948 88 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 88 A C 2.042 179.609 177.584 -0.028 0.000 1.177 88 A CA 2.026 54.070 52.037 0.012 0.000 0.636 88 A CB -0.762 18.243 19.000 0.009 0.000 0.815 88 A HN 0.848 nan 8.150 nan 0.000 0.449 89 I N -2.034 118.492 120.570 -0.074 0.000 2.567 89 I HA -0.247 3.923 4.170 -0.000 0.000 0.257 89 I C 1.811 177.755 176.117 -0.289 0.000 1.184 89 I CA 1.348 62.525 61.300 -0.206 0.000 1.451 89 I CB -0.007 37.811 38.000 -0.303 0.000 1.089 89 I HN 0.492 nan 8.210 nan 0.000 0.441 90 Y N -1.072 119.185 120.300 -0.071 0.000 2.503 90 Y HA -0.029 4.521 4.550 -0.000 0.000 0.278 90 Y C 1.810 177.685 175.900 -0.041 0.000 1.111 90 Y CA 0.320 58.392 58.100 -0.046 0.000 1.270 90 Y CB 0.004 38.450 38.460 -0.023 0.000 1.063 90 Y HN 0.140 nan 8.280 nan 0.000 0.548 91 L N -0.346 120.904 121.223 0.045 0.000 2.102 91 L HA -0.009 4.331 4.340 -0.000 0.000 0.202 91 L C 1.816 178.668 176.870 -0.031 0.000 1.076 91 L CA 1.518 56.326 54.840 -0.052 0.000 0.761 91 L CB -0.665 41.274 42.059 -0.201 0.000 0.921 91 L HN 0.124 nan 8.230 nan 0.000 0.444 92 L N 0.113 121.316 121.223 -0.034 0.000 2.079 92 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 92 L C -0.291 176.568 176.870 -0.017 0.000 1.081 92 L CA 1.060 55.884 54.840 -0.027 0.000 0.752 92 L CB -2.038 40.004 42.059 -0.030 0.000 0.896 92 L HN 0.298 nan 8.230 nan 0.000 0.433 93 P HA -0.105 nan 4.420 nan 0.000 0.226 93 P C 1.435 178.742 177.300 0.011 0.000 1.153 93 P CA 1.182 64.276 63.100 -0.010 0.000 0.777 93 P CB -0.007 31.681 31.700 -0.019 0.000 0.794 94 I N -4.497 116.091 120.570 0.031 0.000 4.018 94 I HA 0.235 4.405 4.170 -0.000 0.000 0.337 94 I C 1.968 178.104 176.117 0.031 0.000 1.327 94 I CA -0.018 61.310 61.300 0.046 0.000 1.100 94 I CB -0.454 37.602 38.000 0.093 0.000 1.025 94 I HN -0.169 nan 8.210 nan 0.000 0.396 95 E N 2.441 122.652 120.200 0.018 0.000 2.048 95 E HA -0.334 4.015 4.350 -0.000 0.000 0.202 95 E C 2.273 178.872 176.600 -0.001 0.000 1.021 95 E CA 1.904 58.309 56.400 0.009 0.000 0.825 95 E CB -0.045 29.657 29.700 0.003 0.000 0.756 95 E HN 0.351 nan 8.360 nan 0.000 0.454 96 R N 0.498 120.991 120.500 -0.012 0.000 2.092 96 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 96 R C 2.235 178.506 176.300 -0.050 0.000 1.119 96 R CA 1.392 57.475 56.100 -0.029 0.000 0.970 96 R CB -0.929 29.349 30.300 -0.036 0.000 0.864 96 R HN 0.220 nan 8.270 nan 0.000 0.440 97 V N 0.660 120.550 119.914 -0.040 0.000 2.295 97 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 97 V C 2.357 178.469 176.094 0.031 0.000 1.049 97 V CA 2.018 64.288 62.300 -0.050 0.000 1.024 97 V CB -0.371 31.460 31.823 0.013 0.000 0.648 97 V HN 0.278 nan 8.190 nan 0.000 0.447 98 I N -0.611 119.986 120.570 0.044 0.000 2.179 98 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 98 I C 2.315 178.454 176.117 0.038 0.000 1.088 98 I CA 1.621 62.940 61.300 0.033 0.000 1.357 98 I CB -0.282 37.647 38.000 -0.119 0.000 1.051 98 I HN 0.264 nan 8.210 nan 0.000 0.409 99 L N 0.294 121.522 121.223 0.007 0.000 2.056 99 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 99 L C 2.292 179.171 176.870 0.014 0.000 1.078 99 L CA 1.169 56.018 54.840 0.015 0.000 0.749 99 L CB -0.761 41.305 42.059 0.011 0.000 0.901 99 L HN 0.307 nan 8.230 nan 0.000 0.433 100 N N -0.101 118.570 118.700 -0.047 0.000 2.149 100 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 100 N C 1.712 177.175 175.510 -0.079 0.000 1.019 100 N CA 1.397 54.385 53.050 -0.103 0.000 0.857 100 N CB -0.373 37.974 38.487 -0.233 0.000 0.997 100 N HN 0.143 nan 8.380 nan 0.000 0.426 101 F N 1.282 121.205 119.950 -0.046 0.000 2.075 101 F HA 0.015 4.542 4.527 -0.000 0.000 0.297 101 F C 2.263 178.057 175.800 -0.010 0.000 1.113 101 F CA 0.761 58.721 58.000 -0.067 0.000 1.218 101 F CB -0.535 38.380 39.000 -0.142 0.000 0.984 101 F HN -0.022 nan 8.300 nan 0.000 0.472 102 I N -0.679 119.997 120.570 0.176 0.000 2.546 102 I HA -0.251 3.919 4.170 -0.000 0.000 0.255 102 I C 2.166 178.351 176.117 0.112 0.000 1.163 102 I CA 0.976 62.337 61.300 0.102 0.000 1.457 102 I CB -0.589 37.439 38.000 0.046 0.000 1.092 102 I HN 0.261 nan 8.210 nan 0.000 0.434 103 Q N -0.139 119.733 119.800 0.121 0.000 2.079 103 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 103 Q C 2.110 178.226 176.000 0.193 0.000 0.974 103 Q CA 1.717 57.595 55.803 0.125 0.000 0.840 103 Q CB -0.245 28.550 28.738 0.096 0.000 0.898 103 Q HN 0.577 nan 8.270 nan 0.000 0.430 104 H N 0.416 119.568 119.070 0.136 0.000 2.276 104 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 104 H C 1.963 177.368 175.328 0.128 0.000 1.073 104 H CA 1.892 58.078 56.048 0.230 0.000 1.311 104 H CB -0.087 29.777 29.762 0.170 0.000 1.379 104 H HN 0.238 nan 8.280 nan 0.000 0.494 105 A N -0.215 122.746 122.820 0.235 0.000 1.883 105 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 105 A C 2.561 180.136 177.584 -0.015 0.000 1.186 105 A CA 2.073 54.170 52.037 0.099 0.000 0.624 105 A CB -0.925 18.149 19.000 0.124 0.000 0.822 105 A HN 0.538 nan 8.150 nan 0.000 0.444 106 S N -0.374 115.342 115.700 0.027 0.000 2.383 106 S HA -0.021 4.449 4.470 -0.000 0.000 0.227 106 S C 2.067 176.653 174.600 -0.023 0.000 1.026 106 S CA 0.928 59.131 58.200 0.005 0.000 0.981 106 S CB -0.673 62.550 63.200 0.038 0.000 0.818 106 S HN 0.785 nan 8.310 nan 0.000 0.472 107 G N 2.064 110.867 108.800 0.005 0.000 2.446 107 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 107 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 107 G C 1.327 176.075 174.900 -0.252 0.000 1.168 107 G CA 0.842 45.971 45.100 0.048 0.000 0.771 107 G HN 0.491 nan 8.290 nan 0.000 0.551 108 I N 1.252 121.440 120.570 -0.637 0.000 2.202 108 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 108 I C 3.306 179.243 176.117 -0.300 0.000 1.091 108 I CA 0.962 61.841 61.300 -0.702 0.000 1.368 108 I CB -0.263 37.297 38.000 -0.735 0.000 1.058 108 I HN 0.250 nan 8.210 nan 0.000 0.410 109 A N 0.126 122.828 122.820 -0.196 0.000 1.933 109 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 109 A C 2.479 180.023 177.584 -0.066 0.000 1.175 109 A CA 2.182 54.148 52.037 -0.118 0.000 0.628 109 A CB -0.651 18.293 19.000 -0.094 0.000 0.814 109 A HN 0.393 nan 8.150 nan 0.000 0.444 110 S N -0.609 115.062 115.700 -0.049 0.000 2.368 110 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 110 S C 1.843 176.459 174.600 0.026 0.000 1.029 110 S CA 1.246 59.443 58.200 -0.004 0.000 0.988 110 S CB -0.360 62.848 63.200 0.013 0.000 0.838 110 S HN 0.530 nan 8.310 nan 0.000 0.462 111 I N 2.095 122.685 120.570 0.033 0.000 2.315 111 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 111 I C 2.114 178.354 176.117 0.204 0.000 1.117 111 I CA 1.474 62.853 61.300 0.131 0.000 1.404 111 I CB -0.897 37.205 38.000 0.169 0.000 1.071 111 I HN 0.162 nan 8.210 nan 0.000 0.419 112 T N 0.565 115.164 114.554 0.076 0.000 2.684 112 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 112 T C 2.021 176.796 174.700 0.125 0.000 1.036 112 T CA 1.839 63.988 62.100 0.081 0.000 1.148 112 T CB -0.342 68.511 68.868 -0.024 0.000 0.863 112 T HN 0.233 nan 8.240 nan 0.000 0.436 113 R N 1.361 121.899 120.500 0.064 0.000 2.120 113 R HA -0.022 4.318 4.340 -0.000 0.000 0.234 113 R C 2.319 178.650 176.300 0.051 0.000 1.123 113 R CA 1.631 57.758 56.100 0.045 0.000 0.975 113 R CB -0.729 29.580 30.300 0.015 0.000 0.866 113 R HN 0.507 nan 8.270 nan 0.000 0.446 114 Q N -0.990 118.844 119.800 0.056 0.000 2.030 114 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 114 Q C 1.717 177.674 176.000 -0.071 0.000 0.986 114 Q CA 2.221 58.011 55.803 -0.022 0.000 0.843 114 Q CB -0.223 28.482 28.738 -0.054 0.000 0.904 114 Q HN 0.421 nan 8.270 nan 0.000 0.420 115 F N -0.687 119.261 119.950 -0.002 0.000 2.134 115 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 115 F C 2.254 178.055 175.800 0.001 0.000 1.097 115 F CA 0.888 58.889 58.000 0.002 0.000 1.264 115 F CB -0.333 38.670 39.000 0.004 0.000 1.001 115 F HN -0.045 nan 8.300 nan 0.000 0.479 116 V N 0.049 120.069 119.914 0.177 0.000 2.287 116 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 116 V C 1.905 178.029 176.094 0.050 0.000 1.053 116 V CA 2.165 64.522 62.300 0.095 0.000 1.027 116 V CB -0.555 31.306 31.823 0.064 0.000 0.646 116 V HN 0.250 nan 8.190 nan 0.000 0.447 117 D N -0.460 119.956 120.400 0.026 0.000 2.144 117 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 117 D C 2.186 178.480 176.300 -0.010 0.000 0.984 117 D CA 1.246 55.247 54.000 0.002 0.000 0.834 117 D CB -0.175 40.618 40.800 -0.011 0.000 0.955 117 D HN 0.493 nan 8.370 nan 0.000 0.465 118 E N 0.444 120.629 120.200 -0.024 0.000 2.274 118 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 118 E C 1.535 178.132 176.600 -0.006 0.000 0.996 118 E CA 0.374 56.750 56.400 -0.041 0.000 0.840 118 E CB 0.163 29.797 29.700 -0.110 0.000 0.772 118 E HN 0.221 nan 8.360 nan 0.000 0.491 119 V N -1.756 118.172 119.914 0.023 0.000 3.444 119 V HA 0.321 4.441 4.120 -0.000 0.000 0.308 119 V C 0.829 176.931 176.094 0.015 0.000 1.371 119 V CA -0.074 62.242 62.300 0.028 0.000 1.141 119 V CB -0.127 31.727 31.823 0.051 0.000 1.037 119 V HN 0.087 nan 8.190 nan 0.000 0.433 120 S N 1.307 117.012 115.700 0.009 0.000 2.558 120 S HA 0.425 4.895 4.470 -0.000 0.000 0.288 120 S C 1.552 176.151 174.600 -0.001 0.000 1.318 120 S CA 1.224 59.426 58.200 0.003 0.000 1.056 120 S CB 0.195 63.395 63.200 0.000 0.000 0.853 120 S HN 2.072 nan 8.310 nan 0.000 0.505 121 G N 2.290 111.088 108.800 -0.003 0.000 2.157 121 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 121 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 121 G C 0.217 175.113 174.900 -0.007 0.000 0.979 121 G CA 0.695 45.792 45.100 -0.005 0.000 0.650 121 G HN 1.437 nan 8.290 nan 0.000 0.529 122 T N -2.883 111.666 114.554 -0.008 0.000 2.907 122 T HA 0.676 5.026 4.350 -0.000 0.000 0.290 122 T C 1.175 175.860 174.700 -0.024 0.000 1.066 122 T CA 0.175 62.267 62.100 -0.014 0.000 1.012 122 T CB 1.743 70.605 68.868 -0.010 0.000 1.184 122 T HN 0.516 nan 8.240 nan 0.000 0.522 123 K N 0.464 120.841 120.400 -0.039 0.000 2.486 123 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 123 K C 0.343 176.888 176.600 -0.091 0.000 1.033 123 K CA -0.137 56.114 56.287 -0.061 0.000 1.004 123 K CB -0.250 32.206 32.500 -0.074 0.000 0.798 123 K HN 0.341 nan 8.250 nan 0.000 0.495 124 V N 3.186 123.058 119.914 -0.070 0.000 2.673 124 V HA -0.012 4.108 4.120 -0.000 0.000 0.303 124 V C 0.217 176.283 176.094 -0.048 0.000 1.046 124 V CA 0.193 62.447 62.300 -0.077 0.000 1.126 124 V CB 0.672 32.485 31.823 -0.017 0.000 0.934 124 V HN 0.264 nan 8.190 nan 0.000 0.487 125 K N 4.683 125.048 120.400 -0.058 0.000 2.164 125 K HA 0.543 4.863 4.320 -0.000 0.000 0.258 125 K C -0.639 176.065 176.600 0.173 0.000 0.951 125 K CA -0.756 55.584 56.287 0.088 0.000 0.844 125 K CB 1.981 34.598 32.500 0.194 0.000 1.099 125 K HN 0.340 nan 8.250 nan 0.000 0.435 126 I N 3.102 123.748 120.570 0.125 0.000 2.342 126 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 126 I C 0.670 176.828 176.117 0.068 0.000 1.010 126 I CA -0.328 61.024 61.300 0.087 0.000 1.308 126 I CB 0.558 38.592 38.000 0.056 0.000 1.400 126 I HN 0.274 nan 8.210 nan 0.000 0.488 127 R N 3.503 124.025 120.500 0.037 0.000 2.778 127 R HA 0.496 4.836 4.340 -0.000 0.000 0.277 127 R C 0.025 176.303 176.300 -0.037 0.000 0.977 127 R CA -0.610 55.487 56.100 -0.004 0.000 0.950 127 R CB 2.401 32.676 30.300 -0.042 0.000 1.165 127 R HN 0.753 nan 8.270 nan 0.000 0.474 128 S N 0.135 115.815 115.700 -0.032 0.000 2.634 128 S HA 0.327 4.797 4.470 -0.000 0.000 0.261 128 S C 0.627 175.219 174.600 -0.014 0.000 1.271 128 S CA -0.510 57.671 58.200 -0.032 0.000 0.985 128 S CB 1.177 64.366 63.200 -0.018 0.000 0.968 128 S HN 0.702 nan 8.310 nan 0.000 0.568 129 T N -1.964 112.587 114.554 -0.006 0.000 2.718 129 T HA 0.517 4.867 4.350 -0.000 0.000 0.267 129 T C 0.341 175.058 174.700 0.028 0.000 0.957 129 T CA -1.126 60.982 62.100 0.013 0.000 1.025 129 T CB 0.889 69.761 68.868 0.006 0.000 1.355 129 T HN 0.532 nan 8.240 nan 0.000 0.572 130 R N -0.062 120.459 120.500 0.036 0.000 2.334 130 R HA 0.213 4.552 4.340 -0.000 0.000 0.220 130 R C 0.261 176.585 176.300 0.042 0.000 0.917 130 R CA 0.003 56.128 56.100 0.041 0.000 1.073 130 R CB 0.048 30.374 30.300 0.044 0.000 1.056 130 R HN 0.422 nan 8.270 nan 0.000 0.506 131 K N 1.788 122.210 120.400 0.038 0.000 2.502 131 K HA 0.052 4.372 4.320 -0.000 0.000 0.244 131 K C -0.084 176.552 176.600 0.061 0.000 1.249 131 K CA -0.010 56.303 56.287 0.043 0.000 1.193 131 K CB 0.452 32.972 32.500 0.033 0.000 1.674 131 K HN 0.096 nan 8.250 nan 0.000 0.302 132 T N -2.554 112.044 114.554 0.072 0.000 2.937 132 T HA 0.272 4.622 4.350 -0.000 0.000 0.283 132 T C 0.433 175.204 174.700 0.118 0.000 1.012 132 T CA -0.854 61.307 62.100 0.102 0.000 0.997 132 T CB 1.364 70.289 68.868 0.095 0.000 1.136 132 T HN 0.037 nan 8.240 nan 0.000 0.551 133 T N 3.336 117.990 114.554 0.168 0.000 2.814 133 T HA 0.330 4.680 4.350 -0.000 0.000 0.297 133 T C -2.409 172.348 174.700 0.096 0.000 0.956 133 T CA -0.614 61.579 62.100 0.155 0.000 1.123 133 T CB 0.133 69.145 68.868 0.240 0.000 0.902 133 T HN 0.435 nan 8.240 nan 0.000 0.528 134 P HA 0.158 nan 4.420 nan 0.000 0.261 134 P C 1.121 178.445 177.300 0.040 0.000 1.183 134 P CA 1.060 64.187 63.100 0.045 0.000 0.761 134 P CB 0.176 31.895 31.700 0.030 0.000 0.785 135 G N 2.824 111.651 108.800 0.046 0.000 2.225 135 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 135 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 135 G C 0.325 175.267 174.900 0.070 0.000 0.988 135 G CA 0.014 45.143 45.100 0.049 0.000 0.625 135 G HN 0.506 nan 8.290 nan 0.000 0.527 136 L N 0.298 121.569 121.223 0.080 0.000 3.209 136 L HA 0.423 4.762 4.340 -0.000 0.000 0.279 136 L C 1.938 178.891 176.870 0.139 0.000 1.301 136 L CA -0.254 54.654 54.840 0.114 0.000 1.004 136 L CB 0.634 42.745 42.059 0.086 0.000 1.402 136 L HN 0.140 nan 8.230 nan 0.000 0.577 137 R N 1.278 121.844 120.500 0.110 0.000 2.080 137 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 137 R C 2.040 178.412 176.300 0.120 0.000 1.137 137 R CA 2.168 58.328 56.100 0.101 0.000 0.943 137 R CB -0.099 30.243 30.300 0.071 0.000 0.846 137 R HN 0.194 nan 8.270 nan 0.000 0.431 138 M N -0.098 119.579 119.600 0.129 0.000 2.156 138 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 138 M C 2.105 178.566 176.300 0.269 0.000 1.067 138 M CA 0.997 56.389 55.300 0.153 0.000 1.131 138 M CB -1.145 31.512 32.600 0.095 0.000 1.368 138 M HN 0.263 nan 8.290 nan 0.000 0.416 139 L N 1.120 122.529 121.223 0.310 0.000 2.042 139 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 139 L C 1.684 178.727 176.870 0.290 0.000 1.076 139 L CA 2.058 57.088 54.840 0.317 0.000 0.749 139 L CB -0.839 41.300 42.059 0.132 0.000 0.893 139 L HN 0.184 nan 8.230 nan 0.000 0.432 140 D N -0.386 120.150 120.400 0.227 0.000 2.097 140 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 140 D C 2.195 178.553 176.300 0.096 0.000 0.984 140 D CA 1.360 55.451 54.000 0.152 0.000 0.826 140 D CB -0.077 40.814 40.800 0.152 0.000 0.973 140 D HN 0.363 nan 8.370 nan 0.000 0.460 141 K N -0.325 120.145 120.400 0.117 0.000 2.057 141 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 141 K C 2.202 178.865 176.600 0.106 0.000 1.049 141 K CA 0.782 57.119 56.287 0.083 0.000 0.931 141 K CB -0.330 32.215 32.500 0.075 0.000 0.714 141 K HN 0.197 nan 8.250 nan 0.000 0.440 142 Y N 1.931 122.272 120.300 0.067 0.000 2.151 142 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 142 Y C 2.191 178.121 175.900 0.051 0.000 1.166 142 Y CA 1.760 59.910 58.100 0.084 0.000 1.163 142 Y CB -0.251 38.325 38.460 0.194 0.000 0.974 142 Y HN -0.064 nan 8.280 nan 0.000 0.511 143 S N -0.645 115.072 115.700 0.028 0.000 2.383 143 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 143 S C 2.117 176.615 174.600 -0.170 0.000 1.026 143 S CA 1.182 59.308 58.200 -0.122 0.000 0.981 143 S CB -0.622 62.566 63.200 -0.021 0.000 0.818 143 S HN 0.343 nan 8.310 nan 0.000 0.472 144 V N 1.180 121.024 119.914 -0.117 0.000 2.332 144 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 144 V C 2.444 178.475 176.094 -0.105 0.000 1.055 144 V CA 1.565 63.801 62.300 -0.105 0.000 1.038 144 V CB -0.868 30.911 31.823 -0.074 0.000 0.651 144 V HN 0.589 nan 8.190 nan 0.000 0.450 145 C N -0.418 118.808 119.300 -0.123 0.000 2.446 145 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 145 C C 2.587 177.471 174.990 -0.176 0.000 1.275 145 C CA 0.286 59.230 59.018 -0.123 0.000 1.727 145 C CB -0.941 26.738 27.740 -0.102 0.000 2.010 145 C HN 0.472 nan 8.230 nan 0.000 0.486 146 I N 1.499 121.884 120.570 -0.307 0.000 2.264 146 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 146 I C 2.521 178.552 176.117 -0.143 0.000 1.111 146 I CA 2.033 63.167 61.300 -0.276 0.000 1.382 146 I CB -1.744 36.022 38.000 -0.390 0.000 1.060 146 I HN 0.426 nan 8.210 nan 0.000 0.418 147 G N -0.402 108.325 108.800 -0.122 0.000 2.848 147 G HA2 0.205 4.165 3.960 -0.000 0.000 0.208 147 G HA3 0.205 4.165 3.960 -0.000 0.000 0.208 147 G C 1.306 176.185 174.900 -0.034 0.000 1.152 147 G CA 0.607 45.667 45.100 -0.067 0.000 0.789 147 G HN 0.588 nan 8.290 nan 0.000 0.531 148 G N -1.776 107.000 108.800 -0.040 0.000 2.163 148 G HA2 0.019 3.979 3.960 -0.000 0.000 0.213 148 G HA3 0.019 3.979 3.960 -0.000 0.000 0.213 148 G C 0.691 175.593 174.900 0.003 0.000 0.991 148 G CA 0.129 45.222 45.100 -0.012 0.000 0.653 148 G HN 0.967 nan 8.290 nan 0.000 0.518 149 G N -0.915 107.879 108.800 -0.009 0.000 2.568 149 G HA2 0.726 4.686 3.960 -0.000 0.000 0.293 149 G HA3 0.726 4.686 3.960 -0.000 0.000 0.293 149 G C -0.283 174.621 174.900 0.006 0.000 1.347 149 G CA -0.000 45.103 45.100 0.006 0.000 1.039 149 G HN 0.437 nan 8.290 nan 0.000 0.523 150 E N -2.010 118.199 120.200 0.015 0.000 2.458 150 E HA 0.542 4.892 4.350 -0.000 0.000 0.278 150 E C -1.489 175.105 176.600 -0.010 0.000 1.004 150 E CA -0.759 55.649 56.400 0.013 0.000 0.823 150 E CB 2.261 31.995 29.700 0.056 0.000 1.396 150 E HN 0.425 nan 8.360 nan 0.000 0.463 151 S N -0.156 115.531 115.700 -0.021 0.000 2.575 151 S HA 0.196 4.666 4.470 -0.000 0.000 0.278 151 S C -0.601 173.983 174.600 -0.026 0.000 1.139 151 S CA -0.480 57.707 58.200 -0.022 0.000 0.954 151 S CB 0.811 64.002 63.200 -0.015 0.000 1.054 151 S HN 0.695 nan 8.310 nan 0.000 0.483 152 Y N 6.106 126.311 120.300 -0.159 0.000 2.200 152 Y HA 0.222 4.772 4.550 -0.000 0.000 0.290 152 Y C 0.846 176.670 175.900 -0.125 0.000 1.137 152 Y CA 1.783 59.774 58.100 -0.182 0.000 1.163 152 Y CB 0.180 38.537 38.460 -0.172 0.000 0.988 152 Y HN 0.824 nan 8.280 nan 0.000 0.518 153 R N -1.562 118.817 120.500 -0.202 0.000 2.664 153 R HA 0.229 4.569 4.340 -0.000 0.000 0.266 153 R C -0.592 175.645 176.300 -0.105 0.000 1.046 153 R CA -0.317 55.619 56.100 -0.273 0.000 0.885 153 R CB 0.503 30.568 30.300 -0.392 0.000 1.254 153 R HN -0.133 nan 8.270 nan 0.000 0.465 154 D N 0.306 120.652 120.400 -0.089 0.000 2.194 154 D HA -0.012 4.628 4.640 -0.000 0.000 0.204 154 D C -0.004 176.286 176.300 -0.016 0.000 0.964 154 D CA 1.733 55.711 54.000 -0.036 0.000 0.846 154 D CB 0.011 40.791 40.800 -0.034 0.000 0.962 154 D HN 0.629 nan 8.370 nan 0.000 0.490 155 N N -1.712 116.971 118.700 -0.028 0.000 3.441 155 N HA 0.039 4.779 4.740 -0.000 0.000 0.313 155 N C 0.008 175.514 175.510 -0.007 0.000 1.526 155 N CA -0.605 52.442 53.050 -0.005 0.000 0.871 155 N CB 0.293 38.781 38.487 0.001 0.000 1.779 155 N HN -0.172 nan 8.380 nan 0.000 0.529 156 L N -0.048 121.181 121.223 0.010 0.000 2.376 156 L HA 0.070 4.410 4.340 -0.000 0.000 0.219 156 L C 1.352 178.223 176.870 0.003 0.000 1.133 156 L CA 0.708 55.560 54.840 0.020 0.000 0.816 156 L CB -0.458 41.623 42.059 0.037 0.000 0.933 156 L HN 0.570 nan 8.230 nan 0.000 0.449 157 C N -0.027 119.266 119.300 -0.012 0.000 2.485 157 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 157 C C 1.766 176.731 174.990 -0.042 0.000 1.376 157 C CA 0.313 59.318 59.018 -0.021 0.000 1.759 157 C CB -0.678 27.050 27.740 -0.020 0.000 1.970 157 C HN 0.630 nan 8.230 nan 0.000 0.509 158 D N 0.176 120.534 120.400 -0.070 0.000 2.501 158 D HA 0.367 5.007 4.640 -0.000 0.000 0.226 158 D C 0.337 176.529 176.300 -0.179 0.000 1.198 158 D CA 0.243 54.178 54.000 -0.108 0.000 0.830 158 D CB 0.172 40.904 40.800 -0.112 0.000 1.014 158 D HN 0.460 nan 8.370 nan 0.000 0.496 159 G N -0.754 107.955 108.800 -0.152 0.000 2.442 159 G HA2 0.350 4.310 3.960 -0.000 0.000 0.296 159 G HA3 0.350 4.310 3.960 -0.000 0.000 0.296 159 G C -1.596 173.294 174.900 -0.017 0.000 1.564 159 G CA -0.741 44.244 45.100 -0.191 0.000 0.828 159 G HN 0.022 nan 8.290 nan 0.000 0.571 160 V N 1.218 121.192 119.914 0.101 0.000 2.498 160 V HA 0.668 4.788 4.120 -0.000 0.000 0.279 160 V C -0.269 175.977 176.094 0.254 0.000 1.048 160 V CA -0.374 62.008 62.300 0.136 0.000 0.967 160 V CB 1.248 33.133 31.823 0.103 0.000 0.988 160 V HN 0.806 nan 8.190 nan 0.000 0.473 161 L N 7.262 128.578 121.223 0.155 0.000 2.611 161 L HA 0.537 4.877 4.340 -0.000 0.000 0.263 161 L C -0.697 176.221 176.870 0.080 0.000 0.969 161 L CA 0.075 55.005 54.840 0.150 0.000 0.894 161 L CB 1.365 43.555 42.059 0.217 0.000 1.229 161 L HN 0.530 nan 8.230 nan 0.000 0.416 162 I N 5.542 126.132 120.570 0.033 0.000 2.396 162 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 162 I C 0.139 176.363 176.117 0.178 0.000 1.056 162 I CA -0.444 60.872 61.300 0.027 0.000 1.365 162 I CB 0.586 38.571 38.000 -0.025 0.000 1.407 162 I HN 0.481 nan 8.210 nan 0.000 0.509 163 K N 4.451 125.101 120.400 0.416 0.000 2.185 163 K HA 0.204 4.524 4.320 -0.000 0.000 0.240 163 K C 0.646 177.315 176.600 0.116 0.000 0.983 163 K CA -0.607 55.800 56.287 0.199 0.000 0.873 163 K CB 1.005 33.575 32.500 0.115 0.000 1.118 163 K HN 0.572 nan 8.250 nan 0.000 0.441 164 D N 0.729 121.156 120.400 0.046 0.000 2.191 164 D HA -0.292 4.348 4.640 -0.000 0.000 0.190 164 D C 0.794 177.090 176.300 -0.007 0.000 1.007 164 D CA 1.969 55.979 54.000 0.018 0.000 0.865 164 D CB -0.550 40.252 40.800 0.003 0.000 0.929 164 D HN 0.622 nan 8.370 nan 0.000 0.447 165 N N -1.017 117.641 118.700 -0.071 0.000 2.409 165 N HA -0.069 4.671 4.740 -0.000 0.000 0.179 165 N C 1.566 176.979 175.510 -0.160 0.000 1.032 165 N CA 0.427 53.399 53.050 -0.130 0.000 0.898 165 N CB -0.123 38.259 38.487 -0.175 0.000 0.971 165 N HN 0.405 nan 8.380 nan 0.000 0.441 166 H N 0.629 119.706 119.070 0.011 0.000 2.333 166 H HA 0.034 4.590 4.556 -0.000 0.000 0.302 166 H C 1.991 177.324 175.328 0.008 0.000 1.075 166 H CA 0.987 57.041 56.048 0.011 0.000 1.348 166 H CB 0.121 29.891 29.762 0.014 0.000 1.393 166 H HN 0.125 nan 8.280 nan 0.000 0.509 167 I N 0.480 121.126 120.570 0.126 0.000 2.226 167 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 167 I C 2.604 178.745 176.117 0.041 0.000 1.100 167 I CA 1.027 62.369 61.300 0.070 0.000 1.374 167 I CB -0.256 37.775 38.000 0.051 0.000 1.057 167 I HN 0.326 nan 8.210 nan 0.000 0.413 168 A N -0.290 122.544 122.820 0.024 0.000 1.969 168 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 168 A C 2.452 180.042 177.584 0.010 0.000 1.169 168 A CA 1.927 53.970 52.037 0.010 0.000 0.635 168 A CB -0.501 18.496 19.000 -0.005 0.000 0.810 168 A HN 0.379 nan 8.150 nan 0.000 0.445 169 S N -1.109 114.600 115.700 0.015 0.000 2.395 169 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 169 S C 1.956 176.572 174.600 0.028 0.000 1.027 169 S CA 1.214 59.423 58.200 0.016 0.000 0.965 169 S CB -0.438 62.771 63.200 0.014 0.000 0.812 169 S HN 0.972 nan 8.310 nan 0.000 0.482 170 C N -0.089 119.235 119.300 0.040 0.000 2.865 170 C HA 0.671 5.131 4.460 -0.000 0.000 0.280 170 C C 1.928 176.933 174.990 0.025 0.000 1.255 170 C CA 0.261 59.300 59.018 0.035 0.000 1.705 170 C CB -0.311 27.455 27.740 0.043 0.000 2.080 170 C HN 0.587 nan 8.230 nan 0.000 0.591 171 G N 0.946 109.761 108.800 0.025 0.000 2.213 171 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.226 171 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.226 171 G C 0.133 175.043 174.900 0.016 0.000 0.992 171 G CA 0.638 45.748 45.100 0.017 0.000 0.632 171 G HN 2.000 nan 8.290 nan 0.000 0.511 172 S N -1.210 114.502 115.700 0.020 0.000 2.542 172 S HA 0.637 5.107 4.470 -0.000 0.000 0.276 172 S C 0.899 175.509 174.600 0.018 0.000 1.148 172 S CA 0.006 58.216 58.200 0.016 0.000 0.886 172 S CB 0.954 64.160 63.200 0.010 0.000 1.109 172 S HN 0.489 nan 8.310 nan 0.000 0.458 173 I N 1.857 122.436 120.570 0.015 0.000 2.194 173 I HA -0.193 3.977 4.170 -0.000 0.000 0.246 173 I C 2.541 178.661 176.117 0.004 0.000 1.093 173 I CA 1.935 63.242 61.300 0.011 0.000 1.355 173 I CB -0.551 37.453 38.000 0.007 0.000 1.046 173 I HN 0.813 nan 8.210 nan 0.000 0.413 174 T N 0.863 115.418 114.554 0.002 0.000 2.777 174 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 174 T C 1.828 176.527 174.700 -0.001 0.000 1.040 174 T CA 0.991 63.090 62.100 -0.002 0.000 1.141 174 T CB -0.277 68.590 68.868 -0.002 0.000 0.868 174 T HN 0.148 nan 8.240 nan 0.000 0.444 175 L N 1.516 122.740 121.223 0.003 0.000 2.046 175 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 175 L C 2.602 179.474 176.870 0.002 0.000 1.077 175 L CA 1.744 56.587 54.840 0.004 0.000 0.747 175 L CB -1.112 40.953 42.059 0.008 0.000 0.896 175 L HN 0.227 nan 8.230 nan 0.000 0.432 176 A N -0.309 122.514 122.820 0.004 0.000 1.877 176 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 176 A C 2.271 179.843 177.584 -0.019 0.000 1.186 176 A CA 2.189 54.224 52.037 -0.003 0.000 0.620 176 A CB -0.870 18.133 19.000 0.005 0.000 0.822 176 A HN 0.482 nan 8.150 nan 0.000 0.443 177 I N -0.518 120.042 120.570 -0.017 0.000 2.252 177 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 177 I C 3.289 179.395 176.117 -0.018 0.000 1.102 177 I CA 1.504 62.790 61.300 -0.022 0.000 1.385 177 I CB -0.605 37.382 38.000 -0.022 0.000 1.064 177 I HN 0.541 nan 8.210 nan 0.000 0.414 178 Q N 1.072 120.865 119.800 -0.012 0.000 2.119 178 Q HA -0.199 4.141 4.340 -0.000 0.000 0.201 178 Q C 2.267 178.262 176.000 -0.009 0.000 0.972 178 Q CA 1.563 57.361 55.803 -0.010 0.000 0.847 178 Q CB -0.835 27.899 28.738 -0.006 0.000 0.903 178 Q HN 0.509 nan 8.270 nan 0.000 0.433 179 R N -0.582 119.913 120.500 -0.009 0.000 2.075 179 R HA 0.080 4.420 4.340 -0.000 0.000 0.232 179 R C 2.460 178.753 176.300 -0.012 0.000 1.126 179 R CA 1.266 57.361 56.100 -0.008 0.000 0.963 179 R CB -0.385 29.912 30.300 -0.005 0.000 0.858 179 R HN 0.533 nan 8.270 nan 0.000 0.435 180 L N 0.867 122.078 121.223 -0.020 0.000 2.017 180 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 180 L C 2.388 179.249 176.870 -0.015 0.000 1.073 180 L CA 1.568 56.393 54.840 -0.024 0.000 0.745 180 L CB -0.120 41.916 42.059 -0.037 0.000 0.894 180 L HN 0.010 nan 8.230 nan 0.000 0.432 181 R N -0.349 120.143 120.500 -0.014 0.000 2.127 181 R HA -0.234 4.106 4.340 -0.000 0.000 0.238 181 R C 2.350 178.647 176.300 -0.006 0.000 1.134 181 R CA 1.824 57.918 56.100 -0.010 0.000 0.975 181 R CB -0.263 30.030 30.300 -0.012 0.000 0.865 181 R HN 0.353 nan 8.270 nan 0.000 0.447 182 K N 0.169 120.565 120.400 -0.006 0.000 2.097 182 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 182 K C 1.252 177.850 176.600 -0.003 0.000 1.050 182 K CA 1.365 57.650 56.287 -0.004 0.000 0.938 182 K CB 0.156 32.654 32.500 -0.003 0.000 0.718 182 K HN 0.128 nan 8.250 nan 0.000 0.442 183 N N 0.126 118.823 118.700 -0.004 0.000 2.409 183 N HA 0.042 4.782 4.740 -0.000 0.000 0.174 183 N C -0.135 175.374 175.510 -0.002 0.000 1.037 183 N CA 0.597 53.645 53.050 -0.003 0.000 0.898 183 N CB 0.504 38.988 38.487 -0.004 0.000 1.010 183 N HN 0.128 nan 8.380 nan 0.000 0.445 184 L N 1.173 122.394 121.223 -0.002 0.000 2.462 184 L HA 0.358 4.698 4.340 -0.000 0.000 0.255 184 L C 0.210 177.083 176.870 0.005 0.000 1.076 184 L CA -0.644 54.197 54.840 0.002 0.000 0.920 184 L CB 1.012 43.073 42.059 0.004 0.000 1.214 184 L HN -0.133 nan 8.230 nan 0.000 0.472 185 K N 0.053 120.457 120.400 0.005 0.000 2.319 185 K HA 0.460 4.780 4.320 -0.000 0.000 0.265 185 K C 1.042 177.649 176.600 0.013 0.000 1.000 185 K CA 0.592 56.883 56.287 0.006 0.000 0.943 185 K CB -0.127 32.376 32.500 0.005 0.000 0.950 185 K HN 0.870 nan 8.250 nan 0.000 0.485 186 N N -0.350 118.359 118.700 0.014 0.000 2.741 186 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 186 N C 0.116 175.652 175.510 0.043 0.000 1.112 186 N CA 1.663 54.728 53.050 0.025 0.000 0.750 186 N CB -1.929 36.571 38.487 0.023 0.000 1.119 186 N HN 1.107 nan 8.380 nan 0.000 0.561 187 E N -0.747 119.478 120.200 0.042 0.000 2.197 187 E HA 0.610 4.960 4.350 -0.000 0.000 0.281 187 E C -0.479 176.184 176.600 0.105 0.000 0.995 187 E CA -0.827 55.615 56.400 0.071 0.000 0.808 187 E CB 0.428 30.157 29.700 0.047 0.000 1.093 187 E HN 0.439 nan 8.360 nan 0.000 0.394 188 Y N 4.650 124.969 120.300 0.032 0.000 2.544 188 Y HA 0.218 4.768 4.550 -0.000 0.000 0.330 188 Y C -0.373 175.574 175.900 0.079 0.000 1.136 188 Y CA 0.306 58.443 58.100 0.061 0.000 1.417 188 Y CB 0.359 38.872 38.460 0.089 0.000 1.229 188 Y HN 0.465 nan 8.280 nan 0.000 0.532 189 I N 6.696 127.176 120.570 -0.151 0.000 2.382 189 I HA 0.519 4.689 4.170 -0.000 0.000 0.286 189 I C -0.432 175.626 176.117 -0.099 0.000 1.002 189 I CA -0.729 60.539 61.300 -0.054 0.000 1.135 189 I CB 1.240 39.191 38.000 -0.082 0.000 1.288 189 I HN 0.692 nan 8.210 nan 0.000 0.448 190 A N 7.488 130.337 122.820 0.048 0.000 2.340 190 A HA 0.898 5.218 4.320 -0.000 0.000 0.331 190 A C -0.975 176.598 177.584 -0.019 0.000 1.140 190 A CA -0.574 51.447 52.037 -0.027 0.000 0.801 190 A CB 1.732 20.651 19.000 -0.135 0.000 1.234 190 A HN 0.759 nan 8.150 nan 0.000 0.469 191 I N 0.492 121.041 120.570 -0.036 0.000 2.656 191 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 191 I C -0.824 175.289 176.117 -0.008 0.000 1.144 191 I CA -0.380 60.914 61.300 -0.010 0.000 1.038 191 I CB 2.024 40.017 38.000 -0.012 0.000 1.244 191 I HN 0.795 nan 8.210 nan 0.000 0.420 192 E N 6.188 126.397 120.200 0.015 0.000 2.229 192 E HA 0.332 4.682 4.350 -0.000 0.000 0.283 192 E C -1.254 175.355 176.600 0.014 0.000 1.030 192 E CA -0.534 55.874 56.400 0.013 0.000 0.836 192 E CB 1.342 31.058 29.700 0.027 0.000 1.068 192 E HN 0.437 nan 8.360 nan 0.000 0.401 193 C N 2.305 121.610 119.300 0.007 0.000 2.417 193 C HA 0.231 4.691 4.460 -0.000 0.000 0.324 193 C C 0.476 175.471 174.990 0.007 0.000 1.240 193 C CA -0.648 58.374 59.018 0.007 0.000 1.632 193 C CB 0.617 28.359 27.740 0.003 0.000 2.241 193 C HN 0.851 nan 8.230 nan 0.000 0.499 194 D N 0.427 120.832 120.400 0.008 0.000 2.479 194 D HA 0.143 4.783 4.640 -0.000 0.000 0.218 194 D C -0.070 176.234 176.300 0.006 0.000 1.177 194 D CA -0.008 53.996 54.000 0.007 0.000 0.830 194 D CB -0.147 40.657 40.800 0.007 0.000 1.014 194 D HN 0.698 nan 8.370 nan 0.000 0.503 195 N N -1.014 117.689 118.700 0.006 0.000 2.934 195 N HA 0.234 4.974 4.740 -0.000 0.000 0.253 195 N C 0.171 175.683 175.510 0.004 0.000 1.466 195 N CA -0.916 52.137 53.050 0.005 0.000 0.858 195 N CB 0.536 39.026 38.487 0.005 0.000 1.459 195 N HN -0.254 nan 8.380 nan 0.000 0.532 196 I N 0.051 120.623 120.570 0.003 0.000 2.286 196 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 196 I C 1.624 177.742 176.117 0.001 0.000 1.115 196 I CA 1.167 62.468 61.300 0.002 0.000 1.392 196 I CB -1.317 36.684 38.000 0.002 0.000 1.065 196 I HN 0.620 nan 8.210 nan 0.000 0.418 197 S N 0.537 116.238 115.700 0.002 0.000 2.374 197 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 197 S C 1.915 176.516 174.600 0.001 0.000 1.037 197 S CA 1.366 59.567 58.200 0.001 0.000 1.024 197 S CB -0.259 62.942 63.200 0.002 0.000 0.861 197 S HN 0.530 nan 8.310 nan 0.000 0.456 198 Q N 0.224 120.025 119.800 0.002 0.000 2.079 198 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 198 Q C 2.344 178.344 176.000 -0.001 0.000 0.974 198 Q CA 1.247 57.051 55.803 0.002 0.000 0.840 198 Q CB -0.354 28.387 28.738 0.005 0.000 0.898 198 Q HN 0.392 nan 8.270 nan 0.000 0.430 199 V N 1.461 121.375 119.914 -0.001 0.000 2.287 199 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 199 V C 1.925 178.016 176.094 -0.005 0.000 1.053 199 V CA 2.132 64.430 62.300 -0.003 0.000 1.027 199 V CB -0.597 31.225 31.823 -0.002 0.000 0.646 199 V HN 0.363 nan 8.190 nan 0.000 0.447 200 E N -0.298 119.900 120.200 -0.004 0.000 2.085 200 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 200 E C 2.324 178.920 176.600 -0.006 0.000 0.994 200 E CA 1.530 57.927 56.400 -0.004 0.000 0.801 200 E CB -0.142 29.556 29.700 -0.003 0.000 0.743 200 E HN 0.678 nan 8.360 nan 0.000 0.453 201 E N 0.154 120.351 120.200 -0.005 0.000 2.106 201 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 201 E C 1.961 178.556 176.600 -0.009 0.000 0.984 201 E CA 0.927 57.323 56.400 -0.005 0.000 0.806 201 E CB 0.178 29.877 29.700 -0.002 0.000 0.750 201 E HN 0.056 nan 8.360 nan 0.000 0.458 202 S N 0.735 116.429 115.700 -0.011 0.000 2.368 202 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 202 S C 1.948 176.535 174.600 -0.023 0.000 1.029 202 S CA 0.703 58.892 58.200 -0.018 0.000 0.988 202 S CB -0.164 63.025 63.200 -0.019 0.000 0.838 202 S HN 0.248 nan 8.310 nan 0.000 0.462 203 L N 1.364 122.575 121.223 -0.019 0.000 2.017 203 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 203 L C 2.543 179.402 176.870 -0.019 0.000 1.073 203 L CA 1.080 55.908 54.840 -0.020 0.000 0.745 203 L CB -0.722 41.328 42.059 -0.014 0.000 0.894 203 L HN 0.258 nan 8.230 nan 0.000 0.432 204 S N -0.132 115.559 115.700 -0.015 0.000 2.402 204 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 204 S C 1.506 176.097 174.600 -0.016 0.000 1.030 204 S CA 1.225 59.417 58.200 -0.013 0.000 1.003 204 S CB -0.374 62.821 63.200 -0.010 0.000 0.813 204 S HN 0.466 nan 8.310 nan 0.000 0.477 205 N N 1.501 120.190 118.700 -0.020 0.000 2.398 205 N HA 0.071 4.811 4.740 -0.000 0.000 0.188 205 N C -0.566 174.925 175.510 -0.032 0.000 1.122 205 N CA 0.062 53.098 53.050 -0.023 0.000 0.866 205 N CB -0.087 38.386 38.487 -0.023 0.000 0.970 205 N HN 0.315 nan 8.380 nan 0.000 0.462 206 N N 0.945 119.625 118.700 -0.034 0.000 2.714 206 N HA -0.137 4.603 4.740 -0.000 0.000 0.253 206 N C 0.140 175.610 175.510 -0.067 0.000 1.024 206 N CA 0.461 53.485 53.050 -0.043 0.000 0.726 206 N CB -1.801 36.664 38.487 -0.036 0.000 0.908 206 N HN 0.153 nan 8.380 nan 0.000 0.542 207 V N -2.547 117.323 119.914 -0.074 0.000 3.185 207 V HA 0.152 4.272 4.120 -0.000 0.000 0.305 207 V C 1.453 177.449 176.094 -0.163 0.000 1.090 207 V CA 0.076 62.309 62.300 -0.113 0.000 1.107 207 V CB 1.140 32.908 31.823 -0.091 0.000 1.061 207 V HN 0.104 nan 8.190 nan 0.000 0.480 208 D N 1.135 121.356 120.400 -0.298 0.000 2.213 208 D HA 0.114 4.754 4.640 -0.000 0.000 0.205 208 D C 0.526 176.674 176.300 -0.252 0.000 0.961 208 D CA 1.435 55.179 54.000 -0.426 0.000 0.853 208 D CB 0.570 40.696 40.800 -1.124 0.000 0.967 208 D HN 0.658 nan 8.370 nan 0.000 0.496 209 M N 0.684 120.170 119.600 -0.191 0.000 2.371 209 M HA 0.380 4.860 4.480 -0.000 0.000 0.287 209 M C -2.168 174.096 176.300 -0.062 0.000 1.149 209 M CA -0.436 54.830 55.300 -0.057 0.000 0.929 209 M CB 2.724 35.336 32.600 0.020 0.000 1.683 209 M HN -0.294 nan 8.290 nan 0.000 0.470 210 I N 4.683 125.235 120.570 -0.031 0.000 2.466 210 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 210 I C -1.416 174.690 176.117 -0.019 0.000 1.026 210 I CA -0.813 60.471 61.300 -0.027 0.000 1.078 210 I CB 2.080 40.071 38.000 -0.015 0.000 1.249 210 I HN 0.567 nan 8.210 nan 0.000 0.429 211 L N 7.059 128.266 121.223 -0.028 0.000 2.289 211 L HA 0.450 4.790 4.340 -0.000 0.000 0.285 211 L C -0.484 176.383 176.870 -0.004 0.000 1.049 211 L CA -0.098 54.730 54.840 -0.019 0.000 0.804 211 L CB 1.238 43.278 42.059 -0.032 0.000 1.195 211 L HN 0.392 nan 8.230 nan 0.000 0.428 212 L N 3.587 124.813 121.223 0.004 0.000 2.262 212 L HA 0.381 4.721 4.340 -0.000 0.000 0.288 212 L C -0.742 176.132 176.870 0.008 0.000 1.035 212 L CA -0.556 54.288 54.840 0.007 0.000 0.820 212 L CB 0.914 42.979 42.059 0.010 0.000 1.204 212 L HN 0.458 nan 8.230 nan 0.000 0.424 213 D N 2.958 123.362 120.400 0.007 0.000 2.317 213 D HA 0.172 4.812 4.640 -0.000 0.000 0.234 213 D C 0.204 176.509 176.300 0.009 0.000 1.112 213 D CA -0.132 53.873 54.000 0.007 0.000 0.840 213 D CB 0.871 41.676 40.800 0.008 0.000 1.078 213 D HN 0.411 nan 8.370 nan 0.000 0.486 214 N N 1.375 120.081 118.700 0.010 0.000 2.714 214 N HA -0.225 4.515 4.740 -0.000 0.000 0.252 214 N C -0.575 174.942 175.510 0.011 0.000 1.014 214 N CA 0.593 53.650 53.050 0.011 0.000 0.735 214 N CB -0.741 37.752 38.487 0.010 0.000 0.924 214 N HN 0.456 nan 8.380 nan 0.000 0.540 215 M N -0.041 119.566 119.600 0.012 0.000 2.444 215 M HA 0.307 4.787 4.480 -0.000 0.000 0.319 215 M C 0.823 177.131 176.300 0.013 0.000 1.183 215 M CA -0.684 54.623 55.300 0.011 0.000 1.032 215 M CB 1.379 33.985 32.600 0.010 0.000 1.569 215 M HN 0.250 nan 8.290 nan 0.000 0.468 216 S N 0.719 116.425 115.700 0.012 0.000 2.603 216 S HA 0.174 4.644 4.470 -0.000 0.000 0.268 216 S C 0.848 175.456 174.600 0.013 0.000 1.317 216 S CA -0.693 57.514 58.200 0.012 0.000 1.012 216 S CB 0.684 63.890 63.200 0.010 0.000 0.926 216 S HN 0.715 nan 8.310 nan 0.000 0.539 217 I N 1.874 122.452 120.570 0.014 0.000 2.208 217 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 217 I C 2.625 178.748 176.117 0.010 0.000 1.097 217 I CA 2.036 63.344 61.300 0.013 0.000 1.363 217 I CB -0.751 37.258 38.000 0.014 0.000 1.051 217 I HN 0.923 nan 8.210 nan 0.000 0.413 218 S N 0.076 115.781 115.700 0.009 0.000 2.365 218 S HA -0.290 4.180 4.470 -0.000 0.000 0.225 218 S C 2.037 176.641 174.600 0.006 0.000 1.039 218 S CA 2.044 60.248 58.200 0.007 0.000 1.033 218 S CB -0.492 62.712 63.200 0.006 0.000 0.887 218 S HN 0.638 nan 8.310 nan 0.000 0.447 219 E N 0.079 120.283 120.200 0.007 0.000 2.106 219 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 219 E C 2.051 178.655 176.600 0.007 0.000 0.984 219 E CA 1.329 57.733 56.400 0.006 0.000 0.806 219 E CB -0.203 29.501 29.700 0.007 0.000 0.750 219 E HN 0.597 nan 8.360 nan 0.000 0.458 220 I N 1.096 121.671 120.570 0.009 0.000 2.202 220 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 220 I C 2.249 178.370 176.117 0.007 0.000 1.091 220 I CA 1.195 62.501 61.300 0.009 0.000 1.368 220 I CB -0.156 37.851 38.000 0.013 0.000 1.058 220 I HN -0.005 nan 8.210 nan 0.000 0.410 221 K N 0.713 121.116 120.400 0.006 0.000 2.063 221 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 221 K C 2.137 178.739 176.600 0.003 0.000 1.048 221 K CA 1.573 57.863 56.287 0.004 0.000 0.928 221 K CB -0.172 32.331 32.500 0.004 0.000 0.713 221 K HN 0.076 nan 8.250 nan 0.000 0.442 222 K N 1.193 121.595 120.400 0.003 0.000 2.026 222 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 222 K C 1.964 178.565 176.600 0.002 0.000 1.048 222 K CA 1.500 57.788 56.287 0.002 0.000 0.929 222 K CB -0.316 32.186 32.500 0.003 0.000 0.713 222 K HN 0.129 nan 8.250 nan 0.000 0.439 223 A N 0.264 123.086 122.820 0.003 0.000 1.908 223 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 223 A C 2.320 179.905 177.584 0.002 0.000 1.181 223 A CA 1.980 54.019 52.037 0.002 0.000 0.627 223 A CB -0.895 18.107 19.000 0.004 0.000 0.818 223 A HN 0.162 nan 8.150 nan 0.000 0.445 224 V N 0.522 120.437 119.914 0.002 0.000 2.343 224 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 224 V C 2.197 178.291 176.094 -0.001 0.000 1.051 224 V CA 2.366 64.666 62.300 0.000 0.000 1.036 224 V CB -0.833 30.990 31.823 -0.000 0.000 0.654 224 V HN 0.496 nan 8.190 nan 0.000 0.451 225 D N -0.204 120.195 120.400 -0.001 0.000 2.117 225 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 225 D C 2.101 178.401 176.300 -0.001 0.000 0.982 225 D CA 1.045 55.044 54.000 -0.001 0.000 0.828 225 D CB -0.158 40.642 40.800 -0.000 0.000 0.967 225 D HN 0.232 nan 8.370 nan 0.000 0.464 226 I N 0.624 121.193 120.570 -0.001 0.000 2.202 226 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 226 I C 2.460 178.576 176.117 -0.003 0.000 1.091 226 I CA 0.644 61.943 61.300 -0.002 0.000 1.368 226 I CB -0.908 37.091 38.000 -0.001 0.000 1.058 226 I HN -0.088 nan 8.210 nan 0.000 0.410 227 V N 0.416 120.329 119.914 -0.003 0.000 2.343 227 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 227 V C 1.271 177.363 176.094 -0.003 0.000 1.051 227 V CA 1.557 63.855 62.300 -0.003 0.000 1.036 227 V CB -0.978 30.844 31.823 -0.002 0.000 0.654 227 V HN 0.692 nan 8.190 nan 0.000 0.451 228 N N -0.501 118.198 118.700 -0.003 0.000 2.740 228 N HA -0.244 4.495 4.740 -0.000 0.000 0.248 228 N C 0.844 176.352 175.510 -0.003 0.000 1.062 228 N CA 0.273 53.322 53.050 -0.003 0.000 0.704 228 N CB -1.146 37.339 38.487 -0.003 0.000 0.968 228 N HN 0.780 nan 8.380 nan 0.000 0.547 229 G N -0.058 108.740 108.800 -0.002 0.000 2.200 229 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.267 229 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.267 229 G C 1.002 175.903 174.900 0.001 0.000 0.993 229 G CA 0.963 46.063 45.100 -0.001 0.000 0.701 229 G HN 0.503 nan 8.290 nan 0.000 0.524 230 K N -0.226 120.173 120.400 -0.002 0.000 2.366 230 K HA 0.212 4.532 4.320 -0.000 0.000 0.198 230 K C 1.121 177.716 176.600 -0.008 0.000 1.044 230 K CA 1.018 57.302 56.287 -0.005 0.000 0.973 230 K CB 0.343 32.837 32.500 -0.009 0.000 0.767 230 K HN 0.478 nan 8.250 nan 0.000 0.475 231 S N -0.512 115.186 115.700 -0.003 0.000 2.579 231 S HA 0.352 4.822 4.470 -0.000 0.000 0.272 231 S C -0.857 173.756 174.600 0.022 0.000 1.141 231 S CA -0.766 57.431 58.200 -0.005 0.000 0.843 231 S CB 1.500 64.686 63.200 -0.023 0.000 1.122 231 S HN -0.158 nan 8.310 nan 0.000 0.468 232 V N 3.326 123.272 119.914 0.052 0.000 2.763 232 V HA 0.283 4.403 4.120 -0.000 0.000 0.306 232 V C -0.256 175.886 176.094 0.080 0.000 1.059 232 V CA 0.050 62.413 62.300 0.106 0.000 1.138 232 V CB 0.837 32.794 31.823 0.224 0.000 0.940 232 V HN 0.680 nan 8.190 nan 0.000 0.489 233 L N 4.827 126.099 121.223 0.083 0.000 2.381 233 L HA 0.579 4.918 4.340 -0.000 0.000 0.274 233 L C -0.401 176.530 176.870 0.101 0.000 0.988 233 L CA 0.011 54.888 54.840 0.061 0.000 0.824 233 L CB 1.707 43.782 42.059 0.026 0.000 1.263 233 L HN 0.826 nan 8.230 nan 0.000 0.410 234 E N 3.154 123.407 120.200 0.088 0.000 2.248 234 E HA 0.631 4.981 4.350 -0.000 0.000 0.267 234 E C -1.737 174.894 176.600 0.052 0.000 0.877 234 E CA -0.694 55.770 56.400 0.108 0.000 0.759 234 E CB 2.094 31.841 29.700 0.079 0.000 1.182 234 E HN 0.380 nan 8.360 nan 0.000 0.418 235 V N 2.747 122.693 119.914 0.054 0.000 2.532 235 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 235 V C -0.259 175.848 176.094 0.023 0.000 1.041 235 V CA -0.462 61.858 62.300 0.032 0.000 0.926 235 V CB 1.656 33.499 31.823 0.033 0.000 0.992 235 V HN 0.621 nan 8.190 nan 0.000 0.457 236 S N 2.333 118.040 115.700 0.011 0.000 2.647 236 S HA 0.891 5.361 4.470 -0.000 0.000 0.300 236 S C -0.261 174.339 174.600 0.000 0.000 1.129 236 S CA 0.310 58.510 58.200 0.000 0.000 1.029 236 S CB 1.132 64.330 63.200 -0.003 0.000 1.007 236 S HN 1.473 nan 8.310 nan 0.000 0.484 237 G N 1.305 110.099 108.800 -0.009 0.000 2.320 237 G HA2 0.226 4.186 3.960 -0.000 0.000 0.297 237 G HA3 0.226 4.186 3.960 -0.000 0.000 0.297 237 G C -1.124 173.766 174.900 -0.017 0.000 1.344 237 G CA -0.389 44.708 45.100 -0.005 0.000 0.851 237 G HN 0.900 nan 8.290 nan 0.000 0.567 238 C N 1.719 121.016 119.300 -0.005 0.000 2.492 238 C HA 0.580 5.040 4.460 -0.000 0.000 0.362 238 C C 0.670 175.681 174.990 0.035 0.000 1.207 238 C CA -0.317 58.700 59.018 -0.002 0.000 1.626 238 C CB -1.907 25.843 27.740 0.016 0.000 2.239 238 C HN 0.588 nan 8.230 nan 0.000 0.547 239 V N 7.479 127.423 119.914 0.049 0.000 2.439 239 V HA 0.242 4.362 4.120 -0.000 0.000 0.282 239 V C 0.528 176.777 176.094 0.258 0.000 1.039 239 V CA -0.443 61.937 62.300 0.132 0.000 0.913 239 V CB 1.146 33.057 31.823 0.147 0.000 0.983 239 V HN 0.891 nan 8.190 nan 0.000 0.460 240 N N 1.905 120.715 118.700 0.184 0.000 2.395 240 N HA 0.004 4.744 4.740 -0.000 0.000 0.246 240 N C 1.088 176.697 175.510 0.165 0.000 1.246 240 N CA -0.263 52.887 53.050 0.167 0.000 0.879 240 N CB 0.546 39.081 38.487 0.079 0.000 1.098 240 N HN 0.723 nan 8.380 nan 0.000 0.444 241 I N 3.101 123.667 120.570 -0.008 0.000 2.335 241 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 241 I C 2.565 178.585 176.117 -0.161 0.000 1.129 241 I CA 1.688 62.774 61.300 -0.357 0.000 1.402 241 I CB -0.489 37.209 38.000 -0.503 0.000 1.069 241 I HN 0.685 nan 8.210 nan 0.000 0.424 242 R N 0.089 120.549 120.500 -0.067 0.000 2.235 242 R HA 0.048 4.388 4.340 -0.000 0.000 0.213 242 R C 1.737 178.031 176.300 -0.010 0.000 1.059 242 R CA 1.750 57.826 56.100 -0.039 0.000 0.997 242 R CB -1.841 28.445 30.300 -0.022 0.000 0.884 242 R HN 0.679 nan 8.270 nan 0.000 0.462 243 N N -1.054 117.657 118.700 0.018 0.000 2.220 243 N HA 0.070 4.810 4.740 -0.000 0.000 0.195 243 N C 1.372 176.915 175.510 0.055 0.000 1.123 243 N CA 0.469 53.541 53.050 0.036 0.000 0.874 243 N CB 0.955 39.470 38.487 0.048 0.000 0.995 243 N HN 0.129 nan 8.380 nan 0.000 0.498 244 V N 1.463 121.424 119.914 0.079 0.000 2.407 244 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 244 V C 2.345 178.485 176.094 0.078 0.000 1.055 244 V CA 1.798 64.176 62.300 0.129 0.000 1.049 244 V CB -0.275 31.706 31.823 0.263 0.000 0.662 244 V HN 0.243 nan 8.190 nan 0.000 0.455 245 R N -0.091 120.432 120.500 0.038 0.000 2.092 245 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 245 R C 2.109 178.421 176.300 0.021 0.000 1.119 245 R CA 2.212 58.326 56.100 0.023 0.000 0.970 245 R CB -0.408 29.894 30.300 0.003 0.000 0.864 245 R HN 0.707 nan 8.270 nan 0.000 0.440 246 N N -0.030 118.683 118.700 0.020 0.000 2.166 246 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 246 N C 1.750 177.272 175.510 0.021 0.000 1.019 246 N CA 1.344 54.404 53.050 0.017 0.000 0.856 246 N CB -0.053 38.443 38.487 0.015 0.000 0.993 246 N HN 0.230 nan 8.380 nan 0.000 0.426 247 I N 1.076 121.664 120.570 0.031 0.000 2.179 247 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 247 I C 2.511 178.644 176.117 0.026 0.000 1.088 247 I CA 0.795 62.114 61.300 0.032 0.000 1.357 247 I CB -0.461 37.566 38.000 0.046 0.000 1.051 247 I HN 0.140 nan 8.210 nan 0.000 0.409 248 A N 1.006 123.844 122.820 0.030 0.000 1.978 248 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 248 A C 2.268 179.856 177.584 0.006 0.000 1.170 248 A CA 1.401 53.449 52.037 0.019 0.000 0.636 248 A CB -0.850 18.165 19.000 0.025 0.000 0.810 248 A HN 0.424 nan 8.150 nan 0.000 0.448 249 L N 0.185 121.413 121.223 0.007 0.000 2.362 249 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 249 L C 2.849 179.719 176.870 0.000 0.000 1.134 249 L CA 1.392 56.233 54.840 0.002 0.000 0.807 249 L CB -0.652 41.409 42.059 0.003 0.000 0.927 249 L HN 0.682 nan 8.230 nan 0.000 0.447 250 T N -3.542 111.014 114.554 0.003 0.000 2.788 250 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 250 T C 1.557 176.255 174.700 -0.003 0.000 1.044 250 T CA 1.187 63.288 62.100 0.002 0.000 1.139 250 T CB 0.006 68.878 68.868 0.006 0.000 0.867 250 T HN 0.462 nan 8.240 nan 0.000 0.454 251 G N 0.501 109.296 108.800 -0.008 0.000 2.227 251 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.168 251 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.168 251 G C 0.158 175.044 174.900 -0.023 0.000 1.006 251 G CA -0.051 45.040 45.100 -0.016 0.000 0.684 251 G HN 1.346 nan 8.290 nan 0.000 0.489 252 V N -1.325 118.579 119.914 -0.016 0.000 3.096 252 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 252 V C 1.079 177.137 176.094 -0.061 0.000 1.088 252 V CA 0.860 63.149 62.300 -0.018 0.000 1.129 252 V CB 1.053 32.881 31.823 0.007 0.000 1.014 252 V HN 0.093 nan 8.190 nan 0.000 0.486 253 D N 0.377 120.720 120.400 -0.096 0.000 2.216 253 D HA 0.119 4.758 4.640 -0.000 0.000 0.208 253 D C -0.185 175.830 176.300 -0.475 0.000 0.960 253 D CA 1.580 55.403 54.000 -0.295 0.000 0.861 253 D CB 0.229 40.829 40.800 -0.333 0.000 0.985 253 D HN 0.695 nan 8.370 nan 0.000 0.493 254 Y N -0.457 119.845 120.300 0.003 0.000 2.545 254 Y HA 0.492 5.042 4.550 -0.000 0.000 0.348 254 Y C -0.269 175.629 175.900 -0.003 0.000 1.002 254 Y CA -0.857 57.243 58.100 0.000 0.000 1.039 254 Y CB 2.088 40.543 38.460 -0.008 0.000 1.271 254 Y HN -0.316 nan 8.280 nan 0.000 0.467 255 I N 2.420 123.091 120.570 0.169 0.000 2.439 255 I HA 0.363 4.533 4.170 -0.000 0.000 0.285 255 I C -0.816 175.328 176.117 0.045 0.000 1.021 255 I CA -0.657 60.694 61.300 0.085 0.000 1.091 255 I CB 1.654 39.692 38.000 0.064 0.000 1.242 255 I HN 0.594 nan 8.210 nan 0.000 0.439 256 S N 7.004 122.711 115.700 0.012 0.000 2.462 256 S HA 0.773 5.243 4.470 -0.000 0.000 0.294 256 S C -0.564 173.997 174.600 -0.066 0.000 1.144 256 S CA -0.660 57.521 58.200 -0.031 0.000 1.088 256 S CB 1.511 64.694 63.200 -0.028 0.000 1.009 256 S HN 0.472 nan 8.310 nan 0.000 0.484 257 I N 2.662 123.162 120.570 -0.117 0.000 2.439 257 I HA 0.360 4.530 4.170 -0.000 0.000 0.283 257 I C 1.361 177.401 176.117 -0.128 0.000 1.023 257 I CA -1.023 60.173 61.300 -0.174 0.000 1.100 257 I CB 1.648 39.409 38.000 -0.398 0.000 1.238 257 I HN 0.897 nan 8.210 nan 0.000 0.445 258 G N 4.113 112.870 108.800 -0.072 0.000 2.469 258 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 258 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 258 G C 1.380 176.268 174.900 -0.020 0.000 1.150 258 G CA 1.283 46.365 45.100 -0.030 0.000 0.763 258 G HN 0.827 nan 8.290 nan 0.000 0.561 259 C N 0.842 120.119 119.300 -0.038 0.000 2.546 259 C HA 0.426 4.886 4.460 -0.000 0.000 0.275 259 C C 2.383 177.391 174.990 0.029 0.000 1.393 259 C CA -0.251 58.778 59.018 0.018 0.000 1.703 259 C CB -1.692 26.068 27.740 0.033 0.000 1.710 259 C HN 0.536 nan 8.230 nan 0.000 0.581 260 I N 0.082 120.607 120.570 -0.074 0.000 3.728 260 I HA 0.124 4.294 4.170 -0.000 0.000 0.307 260 I C 1.587 177.620 176.117 -0.139 0.000 1.276 260 I CA 1.260 62.500 61.300 -0.100 0.000 1.285 260 I CB -0.554 37.326 38.000 -0.200 0.000 1.038 260 I HN 0.368 nan 8.210 nan 0.000 0.445 261 T N -1.689 112.854 114.554 -0.018 0.000 3.043 261 T HA 0.306 4.656 4.350 -0.000 0.000 0.272 261 T C 0.169 175.027 174.700 0.263 0.000 0.990 261 T CA -0.272 61.838 62.100 0.017 0.000 0.897 261 T CB -0.510 68.362 68.868 0.007 0.000 1.111 261 T HN 0.599 nan 8.240 nan 0.000 0.529 262 N N -0.687 118.194 118.700 0.302 0.000 2.494 262 N HA 0.493 5.233 4.740 -0.000 0.000 0.270 262 N C -0.473 175.151 175.510 0.189 0.000 1.285 262 N CA -0.441 52.758 53.050 0.249 0.000 0.812 262 N CB 1.356 39.916 38.487 0.122 0.000 1.557 262 N HN -0.077 nan 8.380 nan 0.000 0.487 263 S N -1.443 114.253 115.700 -0.007 0.000 3.635 263 S HA -0.166 4.303 4.470 -0.000 0.000 0.328 263 S C -0.568 174.032 174.600 0.000 0.000 1.135 263 S CA 1.096 59.272 58.200 -0.040 0.000 0.942 263 S CB -2.488 60.725 63.200 0.022 0.000 0.930 263 S HN 0.717 nan 8.310 nan 0.000 0.512 264 F N -0.639 119.305 119.950 -0.010 0.000 2.575 264 F HA 0.827 5.354 4.527 -0.000 0.000 0.330 264 F C 0.030 175.822 175.800 -0.013 0.000 1.056 264 F CA -1.476 56.520 58.000 -0.007 0.000 0.964 264 F CB 0.724 39.705 39.000 -0.031 0.000 1.258 264 F HN -0.127 nan 8.300 nan 0.000 0.484 265 Q N 2.206 122.085 119.800 0.131 0.000 2.294 265 Q HA 0.211 4.551 4.340 -0.000 0.000 0.257 265 Q C -0.592 175.515 176.000 0.179 0.000 0.955 265 Q CA -0.132 55.699 55.803 0.047 0.000 0.936 265 Q CB 0.859 29.638 28.738 0.069 0.000 1.188 265 Q HN 0.800 nan 8.270 nan 0.000 0.420 266 N N 2.318 121.049 118.700 0.052 0.000 2.407 266 N HA -0.030 4.710 4.740 -0.000 0.000 0.250 266 N C -0.137 175.439 175.510 0.111 0.000 1.236 266 N CA 0.227 53.363 53.050 0.143 0.000 0.879 266 N CB 0.695 39.223 38.487 0.068 0.000 1.088 266 N HN 0.046 nan 8.380 nan 0.000 0.450 267 K N 1.634 122.103 120.400 0.115 0.000 2.185 267 K HA 0.091 4.411 4.320 -0.000 0.000 0.271 267 K C -0.583 176.053 176.600 0.061 0.000 1.013 267 K CA -0.286 56.047 56.287 0.077 0.000 0.943 267 K CB 0.656 33.197 32.500 0.069 0.000 0.998 267 K HN 0.493 nan 8.250 nan 0.000 0.468 268 D N 2.630 123.059 120.400 0.048 0.000 2.336 268 D HA 0.294 4.934 4.640 -0.000 0.000 0.249 268 D C -0.646 175.680 176.300 0.044 0.000 1.213 268 D CA -0.170 53.855 54.000 0.040 0.000 0.870 268 D CB -0.039 40.780 40.800 0.032 0.000 1.076 268 D HN 0.304 nan 8.370 nan 0.000 0.483 269 I N 2.313 122.911 120.570 0.046 0.000 2.656 269 I HA 0.566 4.736 4.170 -0.000 0.000 0.292 269 I C 0.481 176.629 176.117 0.051 0.000 1.144 269 I CA -0.890 60.441 61.300 0.052 0.000 1.038 269 I CB 2.521 40.555 38.000 0.056 0.000 1.244 269 I HN 0.348 nan 8.210 nan 0.000 0.420 270 G N 4.058 112.893 108.800 0.060 0.000 2.658 270 G HA2 0.697 4.657 3.960 -0.000 0.000 0.292 270 G HA3 0.697 4.657 3.960 -0.000 0.000 0.292 270 G C -2.044 172.907 174.900 0.086 0.000 1.320 270 G CA -0.660 44.477 45.100 0.061 0.000 0.933 270 G HN 0.393 nan 8.290 nan 0.000 0.476 271 L N 1.016 122.290 121.223 0.085 0.000 2.277 271 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 271 L C -1.118 175.820 176.870 0.114 0.000 1.028 271 L CA -0.882 54.030 54.840 0.120 0.000 0.835 271 L CB 1.072 43.188 42.059 0.094 0.000 1.215 271 L HN 0.266 nan 8.230 nan 0.000 0.425 272 D N 6.043 126.525 120.400 0.138 0.000 2.198 272 D HA 0.398 5.038 4.640 -0.000 0.000 0.245 272 D C -0.295 176.089 176.300 0.141 0.000 1.079 272 D CA -0.035 54.032 54.000 0.113 0.000 0.854 272 D CB 2.105 42.961 40.800 0.094 0.000 1.148 272 D HN 0.298 nan 8.370 nan 0.000 0.456 273 I N 1.462 122.099 120.570 0.111 0.000 2.404 273 I HA 0.151 4.321 4.170 -0.000 0.000 0.293 273 I C 0.501 176.671 176.117 0.088 0.000 0.992 273 I CA -0.577 60.795 61.300 0.120 0.000 1.149 273 I CB 1.546 39.603 38.000 0.094 0.000 1.315 273 I HN 0.310 nan 8.210 nan 0.000 0.446 274 E N 7.067 127.321 120.200 0.090 0.000 2.081 274 E HA 0.593 4.943 4.350 -0.000 0.000 0.281 274 E C -1.333 175.302 176.600 0.058 0.000 0.986 274 E CA -0.016 56.420 56.400 0.061 0.000 0.796 274 E CB 0.708 30.437 29.700 0.048 0.000 1.085 274 E HN 0.628 nan 8.360 nan 0.000 0.398 275 Y N 0.000 120.328 120.300 0.046 0.000 2.660 275 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 275 Y CA 0.000 58.123 58.100 0.039 0.000 1.940 275 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 275 Y HN 0.000 nan 8.280 nan 0.000 0.758