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 2w1j_1_A DATA FIRST_RESID 20 DATA SEQUENCE QQIADFDKEK ATLDEADIDE RMKLAQAFND SLNNVVSGDP WSEEMKKKGR DATA SEQUENCE AEYARMLEIH ERMGHVEIPV IDVDLPVYAG TAEEVLQQGA GHLEGTSLPI DATA SEQUENCE GGNSTHAVIT AHTGLPTAKM FTDLTKLKVG DKFYVHNIKE VMAYQVDQVK DATA SEQUENCE VIEPTNFDDL LIVPGHDYVT LLTCTPYMIN THRLLVRGHR IPYVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.007 176.000 0.012 0.000 1.003 20 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 20 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 21 Q N 1.034 120.838 119.800 0.007 0.000 1.967 21 Q HA -0.062 4.272 4.340 -0.010 0.000 0.202 21 Q C 2.097 178.085 176.000 -0.021 0.000 0.985 21 Q CA 1.518 57.333 55.803 0.020 0.000 0.839 21 Q CB -0.066 28.687 28.738 0.025 0.000 0.906 21 Q HN 0.322 nan 8.270 nan 0.000 0.423 22 I N 1.103 121.597 120.570 -0.126 0.000 2.252 22 I HA -0.221 3.943 4.170 -0.010 0.000 0.245 22 I C 2.362 178.392 176.117 -0.145 0.000 1.102 22 I CA 1.161 62.279 61.300 -0.302 0.000 1.385 22 I CB -0.519 37.159 38.000 -0.536 0.000 1.064 22 I HN 0.116 nan 8.210 nan 0.000 0.414 23 A N 0.074 122.848 122.820 -0.076 0.000 1.883 23 A HA -0.342 3.972 4.320 -0.010 0.000 0.217 23 A C 2.068 179.670 177.584 0.030 0.000 1.186 23 A CA 2.466 54.493 52.037 -0.017 0.000 0.624 23 A CB -1.023 17.971 19.000 -0.010 0.000 0.822 23 A HN 0.493 nan 8.150 nan 0.000 0.444 24 D N -1.658 118.773 120.400 0.052 0.000 2.123 24 D HA -0.192 4.442 4.640 -0.010 0.000 0.196 24 D C 1.660 178.024 176.300 0.106 0.000 0.992 24 D CA 1.593 55.647 54.000 0.090 0.000 0.833 24 D CB -0.250 40.626 40.800 0.126 0.000 0.954 24 D HN 0.407 nan 8.370 nan 0.000 0.455 25 F N 0.941 120.885 119.950 -0.010 0.000 2.102 25 F HA -0.143 4.380 4.527 -0.007 0.000 0.298 25 F C 1.860 177.673 175.800 0.022 0.000 1.105 25 F CA 1.689 59.688 58.000 -0.002 0.000 1.239 25 F CB -0.218 38.782 39.000 0.001 0.000 0.991 25 F HN -0.091 nan 8.300 nan 0.000 0.474 26 D N 0.313 120.831 120.400 0.197 0.000 2.117 26 D HA -0.193 4.441 4.640 -0.010 0.000 0.197 26 D C 2.152 178.447 176.300 -0.008 0.000 0.987 26 D CA 1.292 55.369 54.000 0.129 0.000 0.829 26 D CB -0.438 40.472 40.800 0.183 0.000 0.961 26 D HN 0.336 nan 8.370 nan 0.000 0.460 27 K N 0.684 121.079 120.400 -0.008 0.000 2.026 27 K HA -0.151 4.163 4.320 -0.010 0.000 0.208 27 K C 1.833 178.392 176.600 -0.068 0.000 1.048 27 K CA 1.095 57.369 56.287 -0.021 0.000 0.929 27 K CB 0.225 32.726 32.500 0.002 0.000 0.713 27 K HN -0.101 nan 8.250 nan 0.000 0.439 28 E N 0.899 121.030 120.200 -0.116 0.000 2.072 28 E HA -0.193 4.151 4.350 -0.010 0.000 0.191 28 E C 1.885 178.337 176.600 -0.246 0.000 0.985 28 E CA 0.958 57.254 56.400 -0.172 0.000 0.801 28 E CB -0.087 29.477 29.700 -0.227 0.000 0.750 28 E HN 0.357 nan 8.360 nan 0.000 0.452 29 K N 0.960 121.137 120.400 -0.372 0.000 2.074 29 K HA -0.159 4.155 4.320 -0.010 0.000 0.209 29 K C 1.994 178.496 176.600 -0.163 0.000 1.048 29 K CA 1.542 57.618 56.287 -0.352 0.000 0.926 29 K CB -0.125 32.125 32.500 -0.417 0.000 0.713 29 K HN 0.055 nan 8.250 nan 0.000 0.444 30 A N 0.391 123.146 122.820 -0.107 0.000 2.067 30 A HA -0.106 4.208 4.320 -0.010 0.000 0.219 30 A C 1.998 179.551 177.584 -0.051 0.000 1.158 30 A CA 1.906 53.912 52.037 -0.052 0.000 0.661 30 A CB -0.696 18.290 19.000 -0.024 0.000 0.801 30 A HN 0.658 nan 8.150 nan 0.000 0.452 31 T N -3.070 111.442 114.554 -0.070 0.000 3.060 31 T HA 0.289 4.633 4.350 -0.010 0.000 0.249 31 T C 0.545 175.209 174.700 -0.061 0.000 1.079 31 T CA -0.292 61.775 62.100 -0.055 0.000 1.013 31 T CB -0.249 68.588 68.868 -0.051 0.000 0.975 31 T HN 0.054 nan 8.240 nan 0.000 0.518 32 L N 3.052 124.226 121.223 -0.081 0.000 2.453 32 L HA 0.263 4.597 4.340 -0.010 0.000 0.272 32 L C 0.694 177.534 176.870 -0.049 0.000 1.182 32 L CA 0.384 55.178 54.840 -0.076 0.000 0.858 32 L CB 0.249 42.250 42.059 -0.098 0.000 1.120 32 L HN 0.455 nan 8.230 nan 0.000 0.474 33 D N 2.773 123.149 120.400 -0.039 0.000 2.424 33 D HA -0.056 4.578 4.640 -0.010 0.000 0.244 33 D C 0.928 177.214 176.300 -0.024 0.000 1.134 33 D CA -0.306 53.678 54.000 -0.027 0.000 0.881 33 D CB 1.311 42.098 40.800 -0.022 0.000 1.191 33 D HN 0.446 nan 8.370 nan 0.000 0.445 34 E N 2.702 122.892 120.200 -0.017 0.000 2.118 34 E HA -0.191 4.153 4.350 -0.010 0.000 0.195 34 E C 1.683 178.277 176.600 -0.010 0.000 0.992 34 E CA 0.908 57.301 56.400 -0.012 0.000 0.804 34 E CB -0.186 29.509 29.700 -0.007 0.000 0.741 34 E HN 0.606 nan 8.360 nan 0.000 0.458 35 A N 1.465 124.279 122.820 -0.010 0.000 1.969 35 A HA -0.191 4.123 4.320 -0.010 0.000 0.218 35 A C 2.007 179.585 177.584 -0.009 0.000 1.169 35 A CA 1.699 53.731 52.037 -0.007 0.000 0.635 35 A CB -0.337 18.660 19.000 -0.006 0.000 0.810 35 A HN 0.153 nan 8.150 nan 0.000 0.445 36 D N 0.351 120.742 120.400 -0.015 0.000 2.097 36 D HA -0.128 4.506 4.640 -0.010 0.000 0.195 36 D C 1.747 178.035 176.300 -0.019 0.000 0.989 36 D CA 1.364 55.352 54.000 -0.019 0.000 0.827 36 D CB -0.295 40.488 40.800 -0.029 0.000 0.966 36 D HN 0.470 nan 8.370 nan 0.000 0.456 37 I N 0.800 121.357 120.570 -0.021 0.000 2.208 37 I HA -0.258 3.907 4.170 -0.010 0.000 0.245 37 I C 1.898 178.012 176.117 -0.004 0.000 1.097 37 I CA 1.246 62.536 61.300 -0.015 0.000 1.363 37 I CB -0.271 37.720 38.000 -0.015 0.000 1.051 37 I HN 0.001 nan 8.210 nan 0.000 0.413 38 D N 0.831 121.230 120.400 -0.002 0.000 2.123 38 D HA -0.189 4.445 4.640 -0.010 0.000 0.196 38 D C 2.080 178.384 176.300 0.006 0.000 0.992 38 D CA 1.330 55.332 54.000 0.004 0.000 0.833 38 D CB -0.284 40.517 40.800 0.003 0.000 0.954 38 D HN 0.464 nan 8.370 nan 0.000 0.455 39 E N 0.503 120.704 120.200 0.002 0.000 2.051 39 E HA -0.132 4.212 4.350 -0.010 0.000 0.192 39 E C 2.288 178.892 176.600 0.006 0.000 0.991 39 E CA 0.702 57.104 56.400 0.004 0.000 0.799 39 E CB -0.015 29.685 29.700 0.000 0.000 0.748 39 E HN 0.214 nan 8.360 nan 0.000 0.449 40 R N -0.013 120.486 120.500 -0.001 0.000 2.081 40 R HA -0.049 4.285 4.340 -0.010 0.000 0.235 40 R C 2.327 178.630 176.300 0.005 0.000 1.131 40 R CA 1.176 57.273 56.100 -0.004 0.000 0.960 40 R CB -0.080 30.211 30.300 -0.016 0.000 0.856 40 R HN 0.160 nan 8.270 nan 0.000 0.436 41 M N 0.789 120.395 119.600 0.010 0.000 2.229 41 M HA -0.114 4.361 4.480 -0.010 0.000 0.264 41 M C 2.098 178.417 176.300 0.031 0.000 1.063 41 M CA 1.380 56.692 55.300 0.021 0.000 1.114 41 M CB -0.665 31.948 32.600 0.021 0.000 1.387 41 M HN 0.082 nan 8.290 nan 0.000 0.420 42 K N 0.938 121.354 120.400 0.028 0.000 2.032 42 K HA -0.158 4.156 4.320 -0.010 0.000 0.209 42 K C 1.941 178.571 176.600 0.049 0.000 1.048 42 K CA 1.297 57.605 56.287 0.035 0.000 0.927 42 K CB -0.144 32.372 32.500 0.027 0.000 0.712 42 K HN 0.284 nan 8.250 nan 0.000 0.441 43 L N 0.455 121.706 121.223 0.046 0.000 2.046 43 L HA -0.146 4.188 4.340 -0.010 0.000 0.208 43 L C 2.702 179.630 176.870 0.096 0.000 1.077 43 L CA 1.218 56.097 54.840 0.065 0.000 0.747 43 L CB -0.531 41.554 42.059 0.043 0.000 0.896 43 L HN 0.305 nan 8.230 nan 0.000 0.432 44 A N -0.535 122.322 122.820 0.061 0.000 1.898 44 A HA -0.256 4.058 4.320 -0.010 0.000 0.216 44 A C 2.217 179.884 177.584 0.138 0.000 1.181 44 A CA 1.673 53.750 52.037 0.067 0.000 0.620 44 A CB -0.464 18.544 19.000 0.015 0.000 0.819 44 A HN 0.367 nan 8.150 nan 0.000 0.442 45 Q N -0.100 119.762 119.800 0.102 0.000 2.084 45 Q HA -0.023 4.311 4.340 -0.010 0.000 0.202 45 Q C 2.067 178.137 176.000 0.115 0.000 0.978 45 Q CA 2.088 57.951 55.803 0.101 0.000 0.844 45 Q CB -0.610 28.168 28.738 0.067 0.000 0.898 45 Q HN 0.557 nan 8.270 nan 0.000 0.426 46 A N -0.449 122.440 122.820 0.114 0.000 1.902 46 A HA -0.164 4.150 4.320 -0.010 0.000 0.217 46 A C 2.006 179.667 177.584 0.129 0.000 1.181 46 A CA 1.411 53.508 52.037 0.100 0.000 0.623 46 A CB -1.021 18.032 19.000 0.089 0.000 0.818 46 A HN 0.558 nan 8.150 nan 0.000 0.443 47 F N 1.382 121.354 119.950 0.037 0.000 2.095 47 F HA -0.217 4.305 4.527 -0.008 0.000 0.298 47 F C 2.016 177.843 175.800 0.045 0.000 1.104 47 F CA 2.163 60.190 58.000 0.045 0.000 1.232 47 F CB -0.265 38.772 39.000 0.062 0.000 0.987 47 F HN 0.212 nan 8.300 nan 0.000 0.475 48 N N 0.694 119.577 118.700 0.304 0.000 2.120 48 N HA -0.164 4.570 4.740 -0.010 0.000 0.188 48 N C 1.394 176.938 175.510 0.057 0.000 1.024 48 N CA 1.585 54.745 53.050 0.184 0.000 0.852 48 N CB -0.651 37.954 38.487 0.196 0.000 1.003 48 N HN 0.312 nan 8.380 nan 0.000 0.424 49 D N -0.609 119.820 120.400 0.050 0.000 2.218 49 D HA -0.060 4.575 4.640 -0.010 0.000 0.204 49 D C 1.312 177.601 176.300 -0.019 0.000 0.976 49 D CA 0.938 54.951 54.000 0.021 0.000 0.853 49 D CB -0.234 40.583 40.800 0.028 0.000 0.939 49 D HN 0.339 nan 8.370 nan 0.000 0.481 50 S N -0.305 115.357 115.700 -0.064 0.000 2.568 50 S HA 0.137 4.601 4.470 -0.010 0.000 0.232 50 S C 0.559 175.051 174.600 -0.180 0.000 0.975 50 S CA -0.650 57.488 58.200 -0.103 0.000 0.949 50 S CB -0.162 62.978 63.200 -0.099 0.000 0.829 50 S HN 0.058 nan 8.310 nan 0.000 0.479 51 L N 3.410 124.513 121.223 -0.199 0.000 2.601 51 L HA 0.266 4.600 4.340 -0.010 0.000 0.277 51 L C 0.086 176.857 176.870 -0.166 0.000 1.219 51 L CA 0.355 55.038 54.840 -0.261 0.000 0.915 51 L CB -0.106 41.871 42.059 -0.135 0.000 1.160 51 L HN 0.278 nan 8.230 nan 0.000 0.494 52 N N 4.548 123.134 118.700 -0.189 0.000 2.448 52 N HA 0.026 4.760 4.740 -0.010 0.000 0.250 52 N C -0.218 175.236 175.510 -0.093 0.000 1.136 52 N CA 0.363 53.344 53.050 -0.116 0.000 0.953 52 N CB -0.226 38.194 38.487 -0.112 0.000 1.251 52 N HN 0.710 nan 8.380 nan 0.000 0.502 53 N N 3.850 122.516 118.700 -0.056 0.000 3.124 53 N HA 0.113 4.847 4.740 -0.010 0.000 0.284 53 N C -1.298 174.189 175.510 -0.038 0.000 1.209 53 N CA -0.209 52.819 53.050 -0.038 0.000 1.149 53 N CB 0.219 38.706 38.487 0.000 0.000 1.434 53 N HN 0.122 nan 8.380 nan 0.000 0.529 54 V N 2.585 122.459 119.914 -0.066 0.000 2.483 54 V HA 0.216 4.330 4.120 -0.010 0.000 0.297 54 V C 0.257 176.271 176.094 -0.133 0.000 1.027 54 V CA -0.863 61.400 62.300 -0.062 0.000 0.855 54 V CB 1.816 33.614 31.823 -0.041 0.000 0.995 54 V HN 0.041 nan 8.190 nan 0.000 0.424 55 V N 4.937 124.732 119.914 -0.198 0.000 2.529 55 V HA 0.048 4.162 4.120 -0.010 0.000 0.292 55 V C 1.722 177.574 176.094 -0.403 0.000 1.028 55 V CA 0.981 63.026 62.300 -0.424 0.000 1.074 55 V CB 1.371 32.686 31.823 -0.846 0.000 0.958 55 V HN 1.175 nan 8.190 nan 0.000 0.481 56 S N 3.842 119.340 115.700 -0.337 0.000 2.365 56 S HA 0.056 4.520 4.470 -0.010 0.000 0.225 56 S C 0.896 175.374 174.600 -0.203 0.000 1.039 56 S CA 0.740 58.805 58.200 -0.225 0.000 1.033 56 S CB -0.225 62.856 63.200 -0.197 0.000 0.887 56 S HN 1.558 nan 8.310 nan 0.000 0.447 57 G N 0.252 108.860 108.800 -0.320 0.000 2.313 57 G HA2 0.349 4.303 3.960 -0.010 0.000 0.296 57 G HA3 0.349 4.303 3.960 -0.010 0.000 0.296 57 G C -2.307 172.541 174.900 -0.087 0.000 1.356 57 G CA -0.474 44.552 45.100 -0.124 0.000 0.833 57 G HN 0.158 nan 8.290 nan 0.000 0.552 58 D N 0.304 120.826 120.400 0.202 0.000 2.339 58 D HA 0.457 5.091 4.640 -0.010 0.000 0.256 58 D C -1.038 175.308 176.300 0.077 0.000 1.214 58 D CA -1.797 52.350 54.000 0.245 0.000 0.877 58 D CB 1.689 42.686 40.800 0.327 0.000 1.111 58 D HN -0.025 nan 8.370 nan 0.000 0.478 59 P HA -0.088 nan 4.420 nan 0.000 0.219 59 P C 0.698 177.753 177.300 -0.409 0.000 1.146 59 P CA 0.955 63.785 63.100 -0.451 0.000 0.808 59 P CB 0.095 31.182 31.700 -1.022 0.000 0.779 60 W N -0.186 121.137 121.300 0.038 0.000 3.290 60 W HA 0.191 4.846 4.660 -0.009 0.000 0.287 60 W C 0.851 177.392 176.519 0.037 0.000 1.288 60 W CA 0.084 57.460 57.345 0.052 0.000 1.725 60 W CB -0.494 29.006 29.460 0.067 0.000 1.103 60 W HN 0.004 nan 8.180 nan 0.000 0.670 61 S N 0.354 116.161 115.700 0.179 0.000 2.593 61 S HA 0.068 4.532 4.470 -0.010 0.000 0.269 61 S C 1.223 175.861 174.600 0.065 0.000 1.334 61 S CA -0.310 57.959 58.200 0.114 0.000 1.015 61 S CB 1.785 65.043 63.200 0.097 0.000 0.912 61 S HN 0.003 nan 8.310 nan 0.000 0.541 62 E N 1.141 121.372 120.200 0.052 0.000 2.085 62 E HA -0.193 4.151 4.350 -0.010 0.000 0.194 62 E C 1.840 178.449 176.600 0.016 0.000 0.994 62 E CA 1.488 57.907 56.400 0.032 0.000 0.801 62 E CB -0.403 29.313 29.700 0.027 0.000 0.743 62 E HN 0.948 nan 8.360 nan 0.000 0.453 63 E N -0.186 120.025 120.200 0.017 0.000 2.110 63 E HA -0.164 4.180 4.350 -0.010 0.000 0.193 63 E C 1.828 178.423 176.600 -0.008 0.000 0.988 63 E CA 0.890 57.294 56.400 0.007 0.000 0.804 63 E CB 0.145 29.853 29.700 0.014 0.000 0.745 63 E HN 0.103 nan 8.360 nan 0.000 0.458 64 M N 0.237 119.828 119.600 -0.016 0.000 2.287 64 M HA -0.015 4.459 4.480 -0.010 0.000 0.266 64 M C 2.006 178.263 176.300 -0.071 0.000 1.079 64 M CA 1.018 56.286 55.300 -0.053 0.000 1.146 64 M CB -0.467 32.084 32.600 -0.080 0.000 1.374 64 M HN -0.004 nan 8.290 nan 0.000 0.435 65 K N 0.427 120.794 120.400 -0.055 0.000 2.152 65 K HA -0.128 4.186 4.320 -0.010 0.000 0.206 65 K C 1.372 177.947 176.600 -0.040 0.000 1.048 65 K CA 0.949 57.204 56.287 -0.053 0.000 0.933 65 K CB 0.018 32.512 32.500 -0.011 0.000 0.721 65 K HN 0.157 nan 8.250 nan 0.000 0.447 66 K N 0.987 121.371 120.400 -0.026 0.000 2.410 66 K HA 0.097 4.411 4.320 -0.010 0.000 0.200 66 K C -0.102 176.486 176.600 -0.020 0.000 1.023 66 K CA 0.110 56.385 56.287 -0.020 0.000 1.149 66 K CB 0.420 32.914 32.500 -0.010 0.000 0.859 66 K HN -0.002 nan 8.250 nan 0.000 0.514 67 K N 1.202 121.585 120.400 -0.027 0.000 2.414 67 K HA 0.075 4.390 4.320 -0.010 0.000 0.272 67 K C 0.964 177.555 176.600 -0.015 0.000 0.993 67 K CA 0.118 56.394 56.287 -0.019 0.000 0.964 67 K CB 0.426 32.912 32.500 -0.023 0.000 0.925 67 K HN 0.138 nan 8.250 nan 0.000 0.487 68 G N 1.508 110.306 108.800 -0.003 0.000 2.611 68 G HA2 0.106 4.060 3.960 -0.010 0.000 0.273 68 G HA3 0.106 4.060 3.960 -0.010 0.000 0.273 68 G C -0.201 174.700 174.900 0.001 0.000 1.305 68 G CA -0.563 44.536 45.100 -0.002 0.000 1.010 68 G HN 0.475 nan 8.290 nan 0.000 0.509 69 R N -0.785 119.713 120.500 -0.003 0.000 2.698 69 R HA 0.316 4.650 4.340 -0.010 0.000 0.266 69 R C 0.290 176.601 176.300 0.019 0.000 1.026 69 R CA 0.320 56.417 56.100 -0.005 0.000 1.102 69 R CB 0.413 30.707 30.300 -0.011 0.000 0.978 69 R HN 0.503 nan 8.270 nan 0.000 0.436 70 A N 2.320 125.148 122.820 0.014 0.000 2.292 70 A HA 0.216 4.530 4.320 -0.010 0.000 0.319 70 A C 0.115 177.666 177.584 -0.055 0.000 1.206 70 A CA -0.579 51.488 52.037 0.049 0.000 0.835 70 A CB 0.680 19.737 19.000 0.095 0.000 1.164 70 A HN 0.888 nan 8.150 nan 0.000 0.505 71 E N 1.168 121.372 120.200 0.007 0.000 2.526 71 E HA 0.003 4.348 4.350 -0.010 0.000 0.208 71 E C 0.279 176.840 176.600 -0.065 0.000 0.997 71 E CA 0.278 56.654 56.400 -0.039 0.000 0.961 71 E CB 0.148 29.862 29.700 0.024 0.000 1.030 71 E HN 0.962 nan 8.360 nan 0.000 0.483 72 Y N -0.922 119.365 120.300 -0.021 0.000 2.571 72 Y HA 0.261 4.805 4.550 -0.009 0.000 0.294 72 Y C 1.550 177.274 175.900 -0.292 0.000 1.141 72 Y CA 0.567 58.632 58.100 -0.060 0.000 1.308 72 Y CB -0.023 38.471 38.460 0.058 0.000 1.002 72 Y HN -0.066 nan 8.280 nan 0.000 0.551 73 A N 0.577 122.998 122.820 -0.665 0.000 2.594 73 A HA 0.334 4.648 4.320 -0.010 0.000 0.287 73 A C 1.684 179.077 177.584 -0.317 0.000 1.227 73 A CA -0.537 51.169 52.037 -0.552 0.000 0.952 73 A CB -0.344 18.242 19.000 -0.691 0.000 1.161 73 A HN 0.384 nan 8.150 nan 0.000 0.524 74 R N 0.424 120.791 120.500 -0.221 0.000 2.139 74 R HA -0.197 4.137 4.340 -0.010 0.000 0.243 74 R C 2.269 178.511 176.300 -0.097 0.000 1.145 74 R CA 1.810 57.834 56.100 -0.127 0.000 0.976 74 R CB -0.461 29.793 30.300 -0.076 0.000 0.866 74 R HN 0.726 nan 8.270 nan 0.000 0.449 75 M N 0.163 119.703 119.600 -0.100 0.000 2.279 75 M HA -0.111 4.363 4.480 -0.010 0.000 0.264 75 M C 1.382 177.644 176.300 -0.064 0.000 1.062 75 M CA 1.822 57.081 55.300 -0.067 0.000 1.099 75 M CB -0.581 31.989 32.600 -0.050 0.000 1.394 75 M HN 0.149 nan 8.290 nan 0.000 0.426 76 L N 0.194 121.363 121.223 -0.090 0.000 2.592 76 L HA 0.240 4.574 4.340 -0.010 0.000 0.227 76 L C 0.263 177.130 176.870 -0.005 0.000 1.127 76 L CA -0.096 54.712 54.840 -0.052 0.000 0.884 76 L CB 0.022 42.025 42.059 -0.094 0.000 1.065 76 L HN 0.331 nan 8.230 nan 0.000 0.457 77 E N 0.994 121.174 120.200 -0.033 0.000 2.249 77 E HA 0.424 4.768 4.350 -0.010 0.000 0.280 77 E C -0.622 175.973 176.600 -0.008 0.000 1.016 77 E CA -0.300 56.101 56.400 0.001 0.000 0.830 77 E CB 2.018 31.699 29.700 -0.031 0.000 1.081 77 E HN 0.123 nan 8.360 nan 0.000 0.395 78 I N 2.571 123.158 120.570 0.029 0.000 2.382 78 I HA 0.167 4.331 4.170 -0.010 0.000 0.286 78 I C -0.356 175.732 176.117 -0.049 0.000 1.002 78 I CA -0.580 60.632 61.300 -0.147 0.000 1.135 78 I CB 0.691 38.514 38.000 -0.295 0.000 1.288 78 I HN 0.717 nan 8.210 nan 0.000 0.448 79 H N 5.050 124.147 119.070 0.044 0.000 2.604 79 H HA -0.203 4.354 4.556 0.001 0.000 0.321 79 H C 0.595 175.981 175.328 0.096 0.000 1.132 79 H CA 0.656 56.739 56.048 0.059 0.000 1.129 79 H CB -1.050 28.748 29.762 0.060 0.000 1.526 79 H HN 0.783 nan 8.280 nan 0.000 0.415 80 E N -2.560 117.740 120.200 0.167 0.000 4.071 80 E HA -0.265 4.079 4.350 -0.010 0.000 0.355 80 E C 0.181 176.863 176.600 0.137 0.000 0.653 80 E CA 1.173 57.671 56.400 0.164 0.000 1.298 80 E CB -0.377 29.454 29.700 0.219 0.000 1.712 80 E HN 0.592 nan 8.360 nan 0.000 0.416 81 R N 0.497 121.025 120.500 0.047 0.000 2.312 81 R HA 0.334 4.668 4.340 -0.010 0.000 0.311 81 R C 1.455 177.701 176.300 -0.091 0.000 1.004 81 R CA -0.027 55.940 56.100 -0.221 0.000 0.902 81 R CB 0.470 30.620 30.300 -0.250 0.000 1.073 81 R HN 0.165 nan 8.270 nan 0.000 0.457 82 M N 0.240 119.708 119.600 -0.219 0.000 2.495 82 M HA 0.313 4.787 4.480 -0.010 0.000 0.237 82 M C 0.680 176.838 176.300 -0.238 0.000 1.131 82 M CA 0.049 55.267 55.300 -0.138 0.000 1.032 82 M CB 0.595 33.085 32.600 -0.183 0.000 1.513 82 M HN 0.759 nan 8.290 nan 0.000 0.488 83 G N 0.829 109.251 108.800 -0.630 0.000 2.332 83 G HA2 0.229 4.183 3.960 -0.010 0.000 0.265 83 G HA3 0.229 4.183 3.960 -0.010 0.000 0.265 83 G C -1.751 172.752 174.900 -0.662 0.000 1.329 83 G CA -0.662 43.826 45.100 -1.021 0.000 0.949 83 G HN 0.747 nan 8.290 nan 0.000 0.476 84 H N -2.890 115.887 119.070 -0.489 0.000 3.016 84 H HA 0.768 5.318 4.556 -0.011 0.000 0.362 84 H C -1.451 173.857 175.328 -0.034 0.000 1.233 84 H CA -1.013 54.864 56.048 -0.285 0.000 1.124 84 H CB 2.177 31.738 29.762 -0.336 0.000 1.850 84 H HN 0.965 nan 8.280 nan 0.000 0.549 85 V N 1.281 121.266 119.914 0.119 0.000 2.384 85 V HA 0.302 4.416 4.120 -0.010 0.000 0.287 85 V C -0.586 175.657 176.094 0.249 0.000 1.020 85 V CA -0.327 62.089 62.300 0.193 0.000 0.850 85 V CB 1.127 33.062 31.823 0.187 0.000 0.987 85 V HN 0.936 nan 8.190 nan 0.000 0.436 86 E N 6.433 126.832 120.200 0.331 0.000 2.145 86 E HA 0.517 4.861 4.350 -0.010 0.000 0.270 86 E C -1.177 175.641 176.600 0.365 0.000 0.906 86 E CA -0.656 55.948 56.400 0.340 0.000 0.761 86 E CB 1.491 31.444 29.700 0.422 0.000 1.116 86 E HN 0.769 nan 8.360 nan 0.000 0.408 87 I N 6.508 127.233 120.570 0.258 0.000 2.595 87 I HA 0.230 4.394 4.170 -0.010 0.000 0.275 87 I C -2.109 174.121 176.117 0.190 0.000 1.092 87 I CA -2.039 59.393 61.300 0.221 0.000 1.145 87 I CB 1.395 39.444 38.000 0.081 0.000 1.276 87 I HN 0.362 nan 8.210 nan 0.000 0.497 88 P HA -0.175 nan 4.420 nan 0.000 0.216 88 P C 1.811 179.184 177.300 0.122 0.000 1.150 88 P CA 0.936 64.139 63.100 0.172 0.000 0.837 88 P CB 0.483 32.300 31.700 0.195 0.000 0.786 89 V N 0.210 120.195 119.914 0.118 0.000 2.759 89 V HA -0.121 3.993 4.120 -0.010 0.000 0.256 89 V C 1.612 177.740 176.094 0.057 0.000 1.080 89 V CA 1.477 63.825 62.300 0.080 0.000 1.101 89 V CB -0.882 30.985 31.823 0.072 0.000 0.698 89 V HN 0.090 nan 8.190 nan 0.000 0.477 90 I N -3.796 116.808 120.570 0.058 0.000 3.936 90 I HA 0.406 4.570 4.170 -0.010 0.000 0.330 90 I C -0.033 176.119 176.117 0.058 0.000 1.509 90 I CA -0.207 61.119 61.300 0.043 0.000 1.126 90 I CB 0.063 38.076 38.000 0.021 0.000 1.115 90 I HN 0.055 nan 8.210 nan 0.000 0.424 91 D N 1.533 121.975 120.400 0.071 0.000 2.723 91 D HA -0.124 4.510 4.640 -0.010 0.000 0.236 91 D C -0.201 176.149 176.300 0.084 0.000 1.138 91 D CA 0.490 54.534 54.000 0.073 0.000 0.676 91 D CB -1.130 39.704 40.800 0.056 0.000 1.069 91 D HN 0.275 nan 8.370 nan 0.000 0.430 92 V N 0.660 120.637 119.914 0.105 0.000 2.435 92 V HA 0.462 4.576 4.120 -0.010 0.000 0.290 92 V C 0.216 176.394 176.094 0.140 0.000 1.030 92 V CA -0.311 62.066 62.300 0.130 0.000 0.881 92 V CB 2.366 34.286 31.823 0.161 0.000 0.983 92 V HN 0.041 nan 8.190 nan 0.000 0.445 93 D N 4.261 124.731 120.400 0.116 0.000 2.375 93 D HA 0.438 5.072 4.640 -0.010 0.000 0.241 93 D C -1.197 175.140 176.300 0.061 0.000 1.361 93 D CA -0.153 53.912 54.000 0.108 0.000 0.995 93 D CB 1.156 41.992 40.800 0.060 0.000 1.312 93 D HN 0.348 nan 8.370 nan 0.000 0.576 94 L N 4.409 125.683 121.223 0.086 0.000 2.346 94 L HA 0.570 4.904 4.340 -0.010 0.000 0.276 94 L C -2.098 174.759 176.870 -0.022 0.000 1.006 94 L CA -1.957 52.897 54.840 0.024 0.000 0.817 94 L CB 2.465 44.531 42.059 0.012 0.000 1.272 94 L HN 0.166 nan 8.230 nan 0.000 0.421 95 P HA 0.084 nan 4.420 nan 0.000 0.271 95 P C -0.889 176.237 177.300 -0.291 0.000 1.218 95 P CA -0.174 62.783 63.100 -0.237 0.000 0.780 95 P CB 1.355 32.891 31.700 -0.274 0.000 0.901 96 V N 4.103 123.773 119.914 -0.408 0.000 2.417 96 V HA 0.330 4.444 4.120 -0.010 0.000 0.291 96 V C -0.294 175.522 176.094 -0.463 0.000 1.024 96 V CA -0.367 61.757 62.300 -0.294 0.000 0.861 96 V CB 0.578 32.304 31.823 -0.162 0.000 0.985 96 V HN 0.425 nan 8.190 nan 0.000 0.436 97 Y N 1.776 122.030 120.300 -0.077 0.000 2.528 97 Y HA 0.730 5.276 4.550 -0.006 0.000 0.335 97 Y C 0.667 176.524 175.900 -0.073 0.000 1.093 97 Y CA -0.825 57.226 58.100 -0.081 0.000 1.134 97 Y CB 1.476 39.890 38.460 -0.078 0.000 1.253 97 Y HN 0.700 nan 8.280 nan 0.000 0.478 98 A N 1.418 124.255 122.820 0.029 0.000 2.477 98 A HA 0.519 4.833 4.320 -0.010 0.000 0.246 98 A C 0.789 178.407 177.584 0.058 0.000 1.078 98 A CA 0.543 52.525 52.037 -0.092 0.000 0.770 98 A CB -0.947 17.776 19.000 -0.462 0.000 1.011 98 A HN 1.427 nan 8.150 nan 0.000 0.494 99 G N 1.052 109.993 108.800 0.236 0.000 2.796 99 G HA2 0.086 4.040 3.960 -0.010 0.000 0.226 99 G HA3 0.086 4.040 3.960 -0.010 0.000 0.226 99 G C 0.307 175.213 174.900 0.010 0.000 1.381 99 G CA 0.610 45.813 45.100 0.171 0.000 0.867 99 G HN 2.289 nan 8.290 nan 0.000 0.552 100 T N -2.645 111.863 114.554 -0.077 0.000 3.460 100 T HA 0.743 5.087 4.350 -0.010 0.000 0.304 100 T C 0.858 175.431 174.700 -0.212 0.000 0.991 100 T CA 1.240 63.221 62.100 -0.198 0.000 0.975 100 T CB 0.305 68.990 68.868 -0.305 0.000 1.196 100 T HN 2.257 nan 8.240 nan 0.000 0.490 101 A N 2.117 124.857 122.820 -0.133 0.000 2.492 101 A HA 0.306 4.620 4.320 -0.010 0.000 0.236 101 A C 1.730 179.235 177.584 -0.133 0.000 1.078 101 A CA 0.235 52.202 52.037 -0.116 0.000 0.773 101 A CB 0.196 19.149 19.000 -0.078 0.000 1.023 101 A HN 0.698 nan 8.150 nan 0.000 0.504 102 E N 0.556 120.700 120.200 -0.094 0.000 2.118 102 E HA -0.283 4.061 4.350 -0.010 0.000 0.195 102 E C 1.124 177.691 176.600 -0.055 0.000 0.992 102 E CA 1.840 58.207 56.400 -0.055 0.000 0.804 102 E CB -0.335 29.358 29.700 -0.012 0.000 0.741 102 E HN 0.779 nan 8.360 nan 0.000 0.458 103 E N 0.993 121.146 120.200 -0.078 0.000 2.110 103 E HA -0.131 4.213 4.350 -0.010 0.000 0.193 103 E C 2.192 178.695 176.600 -0.162 0.000 0.988 103 E CA 1.276 57.615 56.400 -0.102 0.000 0.804 103 E CB -0.143 29.492 29.700 -0.108 0.000 0.745 103 E HN 0.121 nan 8.360 nan 0.000 0.458 104 V N 0.761 120.563 119.914 -0.187 0.000 2.307 104 V HA -0.218 3.896 4.120 -0.010 0.000 0.245 104 V C 2.060 178.040 176.094 -0.189 0.000 1.045 104 V CA 1.477 63.630 62.300 -0.245 0.000 1.024 104 V CB -0.358 31.367 31.823 -0.163 0.000 0.651 104 V HN 0.294 nan 8.190 nan 0.000 0.449 105 L N -0.573 120.535 121.223 -0.191 0.000 2.376 105 L HA -0.141 4.193 4.340 -0.010 0.000 0.219 105 L C 2.449 179.283 176.870 -0.060 0.000 1.133 105 L CA 1.008 55.694 54.840 -0.258 0.000 0.816 105 L CB -0.535 41.185 42.059 -0.564 0.000 0.933 105 L HN 0.427 nan 8.230 nan 0.000 0.449 106 Q N -0.400 119.399 119.800 -0.002 0.000 2.245 106 Q HA -0.154 4.180 4.340 -0.010 0.000 0.201 106 Q C 1.864 177.862 176.000 -0.003 0.000 0.955 106 Q CA 0.993 56.822 55.803 0.043 0.000 0.870 106 Q CB 0.144 28.889 28.738 0.013 0.000 0.945 106 Q HN 0.606 nan 8.270 nan 0.000 0.461 107 Q N -1.235 118.524 119.800 -0.068 0.000 2.373 107 Q HA 0.177 4.511 4.340 -0.010 0.000 0.210 107 Q C 0.717 176.745 176.000 0.048 0.000 0.913 107 Q CA 0.572 56.338 55.803 -0.061 0.000 0.911 107 Q CB 1.225 29.821 28.738 -0.236 0.000 1.040 107 Q HN 0.283 nan 8.270 nan 0.000 0.521 108 G N 0.263 109.088 108.800 0.042 0.000 2.485 108 G HA2 0.503 4.457 3.960 -0.010 0.000 0.182 108 G HA3 0.503 4.457 3.960 -0.010 0.000 0.182 108 G C -1.766 173.094 174.900 -0.068 0.000 1.172 108 G CA -0.271 44.864 45.100 0.058 0.000 0.996 108 G HN 0.156 nan 8.290 nan 0.000 0.496 109 A N -0.848 121.921 122.820 -0.085 0.000 2.295 109 A HA 0.860 5.174 4.320 -0.010 0.000 0.318 109 A C 0.358 177.906 177.584 -0.060 0.000 1.134 109 A CA 0.315 52.228 52.037 -0.206 0.000 0.827 109 A CB 1.136 19.977 19.000 -0.265 0.000 1.136 109 A HN 1.987 nan 8.150 nan 0.000 0.493 110 G N 0.120 108.853 108.800 -0.113 0.000 2.452 110 G HA2 0.504 4.458 3.960 -0.010 0.000 0.324 110 G HA3 0.504 4.458 3.960 -0.010 0.000 0.324 110 G C -0.617 174.279 174.900 -0.007 0.000 1.214 110 G CA -0.371 44.705 45.100 -0.040 0.000 0.947 110 G HN 0.861 nan 8.290 nan 0.000 0.478 111 H N 2.746 121.807 119.070 -0.014 0.000 2.646 111 H HA 0.180 4.734 4.556 -0.003 0.000 0.325 111 H C -0.608 174.740 175.328 0.034 0.000 1.075 111 H CA -0.545 55.517 56.048 0.024 0.000 1.421 111 H CB 1.607 31.410 29.762 0.069 0.000 1.461 111 H HN 0.278 nan 8.280 nan 0.000 0.525 112 L N 5.878 126.740 121.223 -0.602 0.000 2.407 112 L HA 0.071 4.405 4.340 -0.010 0.000 0.282 112 L C 0.480 177.024 176.870 -0.544 0.000 1.110 112 L CA 0.208 54.764 54.840 -0.473 0.000 0.863 112 L CB 0.034 41.864 42.059 -0.381 0.000 1.207 112 L HN 0.702 nan 8.230 nan 0.000 0.454 113 E N 3.912 123.938 120.200 -0.290 0.000 2.414 113 E HA 0.345 4.689 4.350 -0.010 0.000 0.263 113 E C 1.048 177.474 176.600 -0.291 0.000 1.000 113 E CA 0.877 57.081 56.400 -0.327 0.000 0.914 113 E CB 0.337 29.832 29.700 -0.342 0.000 0.948 113 E HN 0.905 nan 8.360 nan 0.000 0.444 114 G N 2.920 111.585 108.800 -0.224 0.000 2.232 114 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.226 114 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.226 114 G C 0.354 175.193 174.900 -0.102 0.000 0.996 114 G CA 0.308 45.311 45.100 -0.162 0.000 0.626 114 G HN 0.823 nan 8.290 nan 0.000 0.509 115 T N -0.713 113.783 114.554 -0.097 0.000 2.936 115 T HA 0.706 5.050 4.350 -0.010 0.000 0.282 115 T C 0.599 175.436 174.700 0.229 0.000 1.003 115 T CA 0.511 62.600 62.100 -0.019 0.000 1.005 115 T CB 1.713 70.486 68.868 -0.159 0.000 1.097 115 T HN 0.611 nan 8.240 nan 0.000 0.532 116 S N 1.090 116.938 115.700 0.247 0.000 2.560 116 S HA 0.253 4.717 4.470 -0.010 0.000 0.284 116 S C 0.530 175.355 174.600 0.376 0.000 1.327 116 S CA -0.710 57.673 58.200 0.305 0.000 1.055 116 S CB -0.268 63.079 63.200 0.245 0.000 0.868 116 S HN 0.542 nan 8.310 nan 0.000 0.506 117 L N 4.043 125.412 121.223 0.244 0.000 2.483 117 L HA 0.173 4.507 4.340 -0.010 0.000 0.276 117 L C -1.669 175.227 176.870 0.044 0.000 1.213 117 L CA -1.374 53.452 54.840 -0.024 0.000 0.843 117 L CB -0.091 41.923 42.059 -0.075 0.000 1.107 117 L HN 0.433 nan 8.230 nan 0.000 0.487 118 P HA 0.092 nan 4.420 nan 0.000 0.231 118 P C 0.288 177.625 177.300 0.063 0.000 1.811 118 P CA 0.259 63.392 63.100 0.055 0.000 1.051 118 P CB -0.311 31.406 31.700 0.028 0.000 1.951 119 I N -2.745 117.879 120.570 0.090 0.000 4.338 119 I HA 0.438 4.602 4.170 -0.010 0.000 0.329 119 I C 0.653 176.838 176.117 0.112 0.000 1.378 119 I CA -0.371 60.981 61.300 0.087 0.000 1.170 119 I CB 0.292 38.332 38.000 0.066 0.000 1.206 119 I HN 0.223 nan 8.210 nan 0.000 0.432 120 G N 1.390 110.286 108.800 0.161 0.000 2.752 120 G HA2 0.264 4.218 3.960 -0.010 0.000 0.234 120 G HA3 0.264 4.218 3.960 -0.010 0.000 0.234 120 G C 0.094 175.062 174.900 0.113 0.000 1.367 120 G CA -0.075 45.130 45.100 0.175 0.000 0.879 120 G HN 1.778 nan 8.290 nan 0.000 0.563 121 G N -1.280 107.568 108.800 0.081 0.000 2.428 121 G HA2 0.401 4.355 3.960 -0.010 0.000 0.681 121 G HA3 0.401 4.355 3.960 -0.010 0.000 0.681 121 G C -0.443 174.476 174.900 0.031 0.000 1.340 121 G CA 0.523 45.651 45.100 0.046 0.000 0.915 121 G HN 1.996 nan 8.290 nan 0.000 0.645 122 N N -0.003 118.697 118.700 0.000 0.000 2.395 122 N HA 0.349 5.083 4.740 -0.010 0.000 0.246 122 N C 1.161 176.677 175.510 0.009 0.000 1.246 122 N CA 1.362 54.397 53.050 -0.024 0.000 0.879 122 N CB 0.253 38.714 38.487 -0.044 0.000 1.098 122 N HN 1.519 nan 8.380 nan 0.000 0.444 123 S N 0.102 115.806 115.700 0.006 0.000 3.631 123 S HA -0.144 4.320 4.470 -0.010 0.000 0.366 123 S C -0.631 174.027 174.600 0.098 0.000 0.993 123 S CA 0.926 59.159 58.200 0.055 0.000 1.167 123 S CB -1.717 61.509 63.200 0.044 0.000 0.909 123 S HN 0.722 nan 8.310 nan 0.000 0.478 124 T N 0.791 115.418 114.554 0.123 0.000 2.900 124 T HA 0.607 4.951 4.350 -0.010 0.000 0.295 124 T C -0.594 174.275 174.700 0.281 0.000 1.044 124 T CA -0.548 61.662 62.100 0.183 0.000 0.995 124 T CB 1.901 70.868 68.868 0.165 0.000 1.072 124 T HN 0.473 nan 8.240 nan 0.000 0.473 125 H N 0.622 119.802 119.070 0.183 0.000 3.275 125 H HA 0.570 5.119 4.556 -0.011 0.000 0.326 125 H C -1.027 174.397 175.328 0.162 0.000 1.096 125 H CA -0.638 55.534 56.048 0.207 0.000 1.579 125 H CB 0.473 30.368 29.762 0.221 0.000 1.834 125 H HN 0.841 nan 8.280 nan 0.000 0.510 126 A N 4.249 127.284 122.820 0.359 0.000 2.306 126 A HA 0.591 4.905 4.320 -0.010 0.000 0.314 126 A C -0.718 176.948 177.584 0.137 0.000 1.164 126 A CA -0.532 51.648 52.037 0.237 0.000 0.822 126 A CB 1.154 20.299 19.000 0.242 0.000 1.130 126 A HN 0.368 nan 8.150 nan 0.000 0.496 127 V N 3.572 123.479 119.914 -0.011 0.000 2.487 127 V HA 0.434 4.548 4.120 -0.010 0.000 0.298 127 V C -0.413 175.655 176.094 -0.044 0.000 1.028 127 V CA -0.162 62.098 62.300 -0.066 0.000 0.860 127 V CB 1.330 33.043 31.823 -0.183 0.000 0.991 127 V HN 0.738 nan 8.190 nan 0.000 0.427 128 I N 4.376 124.970 120.570 0.040 0.000 2.436 128 I HA 0.560 4.724 4.170 -0.010 0.000 0.289 128 I C 0.085 176.289 176.117 0.145 0.000 1.010 128 I CA -0.299 61.051 61.300 0.083 0.000 1.098 128 I CB 2.373 40.452 38.000 0.132 0.000 1.266 128 I HN 0.733 nan 8.210 nan 0.000 0.434 129 T N 2.790 117.353 114.554 0.015 0.000 2.863 129 T HA 0.932 5.276 4.350 -0.010 0.000 0.285 129 T C -0.594 173.956 174.700 -0.250 0.000 1.009 129 T CA -0.685 61.419 62.100 0.006 0.000 0.989 129 T CB 2.308 71.098 68.868 -0.131 0.000 1.004 129 T HN 0.800 nan 8.240 nan 0.000 0.455 130 A N 1.759 124.453 122.820 -0.211 0.000 2.610 130 A HA 0.663 4.977 4.320 -0.010 0.000 0.291 130 A C -0.932 176.694 177.584 0.070 0.000 1.086 130 A CA -0.972 50.806 52.037 -0.431 0.000 0.677 130 A CB 0.754 19.026 19.000 -1.212 0.000 1.278 130 A HN 0.941 nan 8.150 nan 0.000 0.414 131 H N 0.198 119.358 119.070 0.149 0.000 2.679 131 H HA 0.470 5.021 4.556 -0.009 0.000 0.369 131 H C -0.113 175.329 175.328 0.190 0.000 1.178 131 H CA 0.743 56.948 56.048 0.262 0.000 1.419 131 H CB 0.945 30.820 29.762 0.189 0.000 1.458 131 H HN 0.543 nan 8.280 nan 0.000 0.605 132 T N 0.317 115.042 114.554 0.285 0.000 2.841 132 T HA 0.427 4.771 4.350 -0.010 0.000 0.283 132 T C 0.863 175.635 174.700 0.120 0.000 1.000 132 T CA 0.095 62.315 62.100 0.200 0.000 0.977 132 T CB 1.414 70.378 68.868 0.159 0.000 0.979 132 T HN 0.809 nan 8.240 nan 0.000 0.446 133 G N 2.083 110.971 108.800 0.146 0.000 2.141 133 G HA2 -0.191 3.763 3.960 -0.010 0.000 0.242 133 G HA3 -0.191 3.763 3.960 -0.010 0.000 0.242 133 G C -0.011 174.892 174.900 0.005 0.000 0.982 133 G CA -0.251 44.885 45.100 0.060 0.000 0.662 133 G HN 0.673 nan 8.290 nan 0.000 0.527 134 L N 1.199 122.437 121.223 0.025 0.000 2.499 134 L HA 0.475 4.809 4.340 -0.010 0.000 0.273 134 L C -0.268 176.613 176.870 0.017 0.000 1.195 134 L CA -1.074 53.759 54.840 -0.012 0.000 0.882 134 L CB 0.827 42.896 42.059 0.018 0.000 1.133 134 L HN -0.056 nan 8.230 nan 0.000 0.483 135 P HA -0.051 nan 4.420 nan 0.000 0.223 135 P C 0.974 178.287 177.300 0.022 0.000 1.151 135 P CA 1.275 64.382 63.100 0.011 0.000 0.787 135 P CB 0.115 31.813 31.700 -0.004 0.000 0.788 136 T N -4.561 110.006 114.554 0.022 0.000 3.023 136 T HA 0.500 4.844 4.350 -0.010 0.000 0.249 136 T C 0.713 175.434 174.700 0.036 0.000 1.050 136 T CA 0.187 62.302 62.100 0.024 0.000 1.088 136 T CB 0.068 68.946 68.868 0.018 0.000 0.946 136 T HN 0.054 nan 8.240 nan 0.000 0.480 137 A N 1.388 124.237 122.820 0.049 0.000 2.517 137 A HA 0.607 4.921 4.320 -0.010 0.000 0.297 137 A C 0.743 178.375 177.584 0.081 0.000 1.050 137 A CA -0.724 51.349 52.037 0.059 0.000 0.694 137 A CB 1.479 20.513 19.000 0.057 0.000 1.277 137 A HN 0.240 nan 8.150 nan 0.000 0.400 138 K N 2.232 122.683 120.400 0.084 0.000 2.217 138 K HA -0.035 4.279 4.320 -0.010 0.000 0.202 138 K C 0.969 177.653 176.600 0.140 0.000 1.051 138 K CA 1.152 57.503 56.287 0.107 0.000 0.952 138 K CB -0.423 32.133 32.500 0.094 0.000 0.736 138 K HN 0.610 nan 8.250 nan 0.000 0.453 139 M N 0.043 119.716 119.600 0.122 0.000 7.319 139 M HA -0.295 4.179 4.480 -0.010 0.000 0.330 139 M C 0.879 177.344 176.300 0.275 0.000 0.480 139 M CA 1.747 57.111 55.300 0.108 0.000 1.311 139 M CB -1.865 30.780 32.600 0.075 0.000 0.421 139 M HN 0.263 nan 8.290 nan 0.000 0.884 140 F N 1.153 121.159 119.950 0.094 0.000 2.668 140 F HA 0.208 4.728 4.527 -0.012 0.000 0.297 140 F C 2.085 177.924 175.800 0.065 0.000 1.124 140 F CA 0.427 58.465 58.000 0.063 0.000 1.353 140 F CB -1.142 37.894 39.000 0.061 0.000 0.992 140 F HN 0.428 nan 8.300 nan 0.000 0.524 141 T N -0.556 114.149 114.554 0.251 0.000 2.699 141 T HA -0.198 4.146 4.350 -0.010 0.000 0.268 141 T C 1.237 175.990 174.700 0.088 0.000 1.036 141 T CA 1.762 63.970 62.100 0.179 0.000 1.147 141 T CB -0.068 68.902 68.868 0.170 0.000 0.862 141 T HN 0.108 nan 8.240 nan 0.000 0.446 142 D N 0.493 120.930 120.400 0.062 0.000 2.319 142 D HA 0.139 4.773 4.640 -0.010 0.000 0.230 142 D C 1.539 177.818 176.300 -0.034 0.000 1.094 142 D CA -0.073 53.926 54.000 -0.002 0.000 0.856 142 D CB -0.063 40.739 40.800 0.003 0.000 0.915 142 D HN 0.169 nan 8.370 nan 0.000 0.517 143 L N 0.993 122.188 121.223 -0.046 0.000 2.187 143 L HA -0.156 4.178 4.340 -0.010 0.000 0.213 143 L C 2.450 179.269 176.870 -0.085 0.000 1.100 143 L CA 1.490 56.252 54.840 -0.129 0.000 0.765 143 L CB -0.980 40.971 42.059 -0.180 0.000 0.904 143 L HN 0.125 nan 8.230 nan 0.000 0.437 144 T N -4.605 109.919 114.554 -0.051 0.000 3.007 144 T HA -0.177 4.167 4.350 -0.010 0.000 0.270 144 T C 1.760 176.430 174.700 -0.049 0.000 1.107 144 T CA 0.947 63.019 62.100 -0.046 0.000 1.118 144 T CB -0.304 68.538 68.868 -0.043 0.000 0.889 144 T HN 0.320 nan 8.240 nan 0.000 0.506 145 K N 0.375 120.744 120.400 -0.051 0.000 2.365 145 K HA 0.267 4.581 4.320 -0.010 0.000 0.197 145 K C 0.505 177.086 176.600 -0.031 0.000 1.042 145 K CA 0.015 56.278 56.287 -0.040 0.000 0.987 145 K CB -0.104 32.374 32.500 -0.036 0.000 0.779 145 K HN 0.404 nan 8.250 nan 0.000 0.484 146 L N 2.070 123.268 121.223 -0.041 0.000 2.456 146 L HA 0.063 4.397 4.340 -0.010 0.000 0.272 146 L C 0.153 177.012 176.870 -0.018 0.000 1.189 146 L CA 0.307 55.129 54.840 -0.030 0.000 0.846 146 L CB 0.419 42.445 42.059 -0.056 0.000 1.111 146 L HN 0.005 nan 8.230 nan 0.000 0.475 147 K N 1.546 121.945 120.400 -0.002 0.000 2.267 147 K HA 0.461 4.775 4.320 -0.010 0.000 0.246 147 K C -0.830 175.776 176.600 0.011 0.000 0.954 147 K CA -0.963 55.326 56.287 0.003 0.000 0.824 147 K CB 2.489 34.992 32.500 0.005 0.000 1.167 147 K HN 0.413 nan 8.250 nan 0.000 0.431 148 V N -0.496 119.425 119.914 0.012 0.000 2.814 148 V HA 0.197 4.312 4.120 -0.010 0.000 0.307 148 V C 1.043 177.146 176.094 0.016 0.000 1.089 148 V CA 1.048 63.359 62.300 0.018 0.000 1.212 148 V CB -0.152 31.684 31.823 0.023 0.000 0.912 148 V HN 1.097 nan 8.190 nan 0.000 0.497 149 G N 2.413 111.217 108.800 0.007 0.000 2.268 149 G HA2 -0.220 3.734 3.960 -0.010 0.000 0.240 149 G HA3 -0.220 3.734 3.960 -0.010 0.000 0.240 149 G C -0.036 174.861 174.900 -0.006 0.000 1.010 149 G CA 0.236 45.336 45.100 0.001 0.000 0.618 149 G HN 0.936 nan 8.290 nan 0.000 0.516 150 D N 1.470 121.876 120.400 0.011 0.000 2.400 150 D HA 0.468 5.102 4.640 -0.010 0.000 0.238 150 D C 0.752 177.055 176.300 0.004 0.000 1.157 150 D CA 0.497 54.513 54.000 0.027 0.000 0.889 150 D CB 0.655 41.484 40.800 0.048 0.000 1.199 150 D HN 0.436 nan 8.370 nan 0.000 0.436 151 K N 0.770 121.169 120.400 -0.001 0.000 2.156 151 K HA 0.582 4.896 4.320 -0.010 0.000 0.254 151 K C -0.474 176.084 176.600 -0.071 0.000 0.950 151 K CA -0.796 55.399 56.287 -0.153 0.000 0.849 151 K CB 1.473 33.858 32.500 -0.191 0.000 1.100 151 K HN 0.387 nan 8.250 nan 0.000 0.434 152 F N -0.996 118.734 119.950 -0.367 0.000 2.643 152 F HA 0.578 5.098 4.527 -0.012 0.000 0.314 152 F C -1.515 173.963 175.800 -0.537 0.000 1.096 152 F CA -1.284 56.546 58.000 -0.284 0.000 0.953 152 F CB 0.934 39.880 39.000 -0.091 0.000 1.345 152 F HN 0.320 nan 8.300 nan 0.000 0.468 153 Y N 0.920 121.382 120.300 0.271 0.000 2.373 153 Y HA 0.639 5.181 4.550 -0.013 0.000 0.336 153 Y C -0.891 175.105 175.900 0.160 0.000 0.979 153 Y CA -1.353 56.783 58.100 0.059 0.000 1.080 153 Y CB 2.298 40.708 38.460 -0.083 0.000 1.190 153 Y HN 0.568 nan 8.280 nan 0.000 0.446 154 V N 4.123 124.149 119.914 0.186 0.000 2.347 154 V HA 0.283 4.397 4.120 -0.010 0.000 0.280 154 V C -0.290 175.790 176.094 -0.023 0.000 1.021 154 V CA -0.769 61.618 62.300 0.144 0.000 0.847 154 V CB 0.469 32.389 31.823 0.161 0.000 0.990 154 V HN 0.754 nan 8.190 nan 0.000 0.444 155 H N 4.806 123.750 119.070 -0.210 0.000 2.517 155 H HA 0.436 4.984 4.556 -0.013 0.000 0.317 155 H C -0.369 174.860 175.328 -0.165 0.000 1.080 155 H CA -0.428 55.462 56.048 -0.263 0.000 1.301 155 H CB 1.919 31.250 29.762 -0.717 0.000 1.425 155 H HN 0.834 nan 8.280 nan 0.000 0.471 156 N N 1.815 120.586 118.700 0.117 0.000 3.038 156 N HA 0.101 4.835 4.740 -0.010 0.000 0.307 156 N C 0.958 176.673 175.510 0.342 0.000 1.441 156 N CA -0.888 52.282 53.050 0.199 0.000 0.772 156 N CB 0.398 38.939 38.487 0.091 0.000 1.651 156 N HN 0.507 nan 8.380 nan 0.000 0.593 157 I N -3.813 116.929 120.570 0.287 0.000 2.567 157 I HA -0.070 4.094 4.170 -0.010 0.000 0.257 157 I C 1.885 178.037 176.117 0.059 0.000 1.184 157 I CA 1.245 62.616 61.300 0.118 0.000 1.451 157 I CB -0.160 37.854 38.000 0.023 0.000 1.089 157 I HN 0.575 nan 8.210 nan 0.000 0.441 158 K N 1.620 122.062 120.400 0.071 0.000 2.168 158 K HA 0.043 4.357 4.320 -0.010 0.000 0.201 158 K C 0.563 177.195 176.600 0.054 0.000 1.049 158 K CA 1.045 57.359 56.287 0.046 0.000 0.974 158 K CB 0.406 32.930 32.500 0.039 0.000 0.792 158 K HN 0.753 nan 8.250 nan 0.000 0.463 159 E N -1.329 118.908 120.200 0.062 0.000 2.435 159 E HA 0.219 4.563 4.350 -0.010 0.000 0.277 159 E C -1.450 175.138 176.600 -0.020 0.000 1.106 159 E CA -1.070 55.356 56.400 0.043 0.000 0.868 159 E CB 1.379 31.105 29.700 0.043 0.000 1.454 159 E HN -0.158 nan 8.360 nan 0.000 0.452 160 V N 1.304 121.160 119.914 -0.098 0.000 2.435 160 V HA 0.437 4.551 4.120 -0.010 0.000 0.290 160 V C -0.196 175.695 176.094 -0.339 0.000 1.030 160 V CA -0.491 61.593 62.300 -0.360 0.000 0.881 160 V CB 1.169 32.641 31.823 -0.586 0.000 0.983 160 V HN 0.568 nan 8.190 nan 0.000 0.445 161 M N 4.038 123.485 119.600 -0.255 0.000 2.294 161 M HA 0.716 5.190 4.480 -0.010 0.000 0.335 161 M C -0.112 176.036 176.300 -0.253 0.000 1.079 161 M CA -0.429 54.758 55.300 -0.188 0.000 0.982 161 M CB 2.015 34.630 32.600 0.026 0.000 1.651 161 M HN 0.687 nan 8.290 nan 0.000 0.437 162 A N 3.120 125.700 122.820 -0.401 0.000 2.301 162 A HA 0.781 5.095 4.320 -0.010 0.000 0.312 162 A C -1.637 175.476 177.584 -0.786 0.000 1.182 162 A CA -0.302 51.419 52.037 -0.527 0.000 0.826 162 A CB 0.494 19.338 19.000 -0.260 0.000 1.134 162 A HN 0.760 nan 8.150 nan 0.000 0.501 163 Y N -0.152 119.668 120.300 -0.799 0.000 2.536 163 Y HA 0.564 5.106 4.550 -0.014 0.000 0.347 163 Y C 0.175 175.554 175.900 -0.867 0.000 1.000 163 Y CA -0.418 57.161 58.100 -0.869 0.000 1.051 163 Y CB 2.305 39.971 38.460 -1.323 0.000 1.259 163 Y HN 0.728 nan 8.280 nan 0.000 0.468 164 Q N 1.881 121.347 119.800 -0.558 0.000 2.325 164 Q HA 0.560 4.894 4.340 -0.010 0.000 0.270 164 Q C -1.621 174.167 176.000 -0.353 0.000 1.020 164 Q CA -0.835 54.698 55.803 -0.450 0.000 0.785 164 Q CB 1.727 30.202 28.738 -0.438 0.000 1.259 164 Q HN 0.624 nan 8.270 nan 0.000 0.452 165 V N 4.719 124.569 119.914 -0.107 0.000 2.540 165 V HA -0.047 4.068 4.120 -0.010 0.000 0.297 165 V C 0.713 176.800 176.094 -0.012 0.000 1.024 165 V CA 1.035 63.347 62.300 0.021 0.000 1.105 165 V CB 0.639 32.507 31.823 0.075 0.000 0.938 165 V HN 0.941 nan 8.190 nan 0.000 0.482 166 D N 2.850 123.274 120.400 0.039 0.000 2.500 166 D HA 0.079 4.713 4.640 -0.010 0.000 0.218 166 D C 0.354 176.687 176.300 0.055 0.000 1.140 166 D CA -0.043 54.014 54.000 0.095 0.000 0.830 166 D CB 0.726 41.687 40.800 0.270 0.000 1.055 166 D HN 0.600 nan 8.370 nan 0.000 0.512 167 Q N 0.594 120.405 119.800 0.019 0.000 2.313 167 Q HA 0.463 4.797 4.340 -0.010 0.000 0.260 167 Q C -2.300 173.690 176.000 -0.017 0.000 0.972 167 Q CA -0.627 55.169 55.803 -0.011 0.000 0.886 167 Q CB 2.502 31.209 28.738 -0.050 0.000 1.373 167 Q HN -0.076 nan 8.270 nan 0.000 0.416 168 V N 4.452 124.356 119.914 -0.015 0.000 2.487 168 V HA 0.651 4.765 4.120 -0.010 0.000 0.298 168 V C -0.738 175.345 176.094 -0.019 0.000 1.028 168 V CA -0.473 61.815 62.300 -0.019 0.000 0.860 168 V CB 1.683 33.494 31.823 -0.020 0.000 0.991 168 V HN 0.814 nan 8.190 nan 0.000 0.427 169 K N 3.017 123.408 120.400 -0.016 0.000 2.533 169 K HA 0.860 5.174 4.320 -0.010 0.000 0.272 169 K C -2.043 174.554 176.600 -0.005 0.000 0.985 169 K CA -0.870 55.410 56.287 -0.012 0.000 0.876 169 K CB 2.526 35.019 32.500 -0.011 0.000 1.452 169 K HN 0.249 nan 8.250 nan 0.000 0.439 170 V N 2.708 122.616 119.914 -0.010 0.000 2.459 170 V HA 0.517 4.631 4.120 -0.010 0.000 0.295 170 V C -0.040 176.068 176.094 0.024 0.000 1.029 170 V CA -0.649 61.650 62.300 -0.002 0.000 0.874 170 V CB 0.982 32.775 31.823 -0.052 0.000 0.985 170 V HN 0.798 nan 8.190 nan 0.000 0.438 171 I N 1.205 121.818 120.570 0.073 0.000 3.042 171 I HA 0.757 4.921 4.170 -0.010 0.000 0.310 171 I C -0.026 176.188 176.117 0.162 0.000 1.117 171 I CA -0.992 60.362 61.300 0.090 0.000 1.003 171 I CB 2.177 40.215 38.000 0.063 0.000 1.228 171 I HN 0.753 nan 8.210 nan 0.000 0.443 172 E N 2.585 122.853 120.200 0.113 0.000 2.373 172 E HA 0.325 4.669 4.350 -0.010 0.000 0.263 172 E C -2.247 174.330 176.600 -0.038 0.000 1.073 172 E CA -1.567 54.839 56.400 0.010 0.000 0.894 172 E CB 0.679 30.358 29.700 -0.036 0.000 1.008 172 E HN 0.397 nan 8.360 nan 0.000 0.420 173 P HA -0.131 nan 4.420 nan 0.000 0.220 173 P C 0.882 178.174 177.300 -0.014 0.000 1.148 173 P CA 1.545 64.655 63.100 0.017 0.000 0.803 173 P CB 0.087 31.798 31.700 0.019 0.000 0.782 174 T N -6.077 108.353 114.554 -0.207 0.000 3.092 174 T HA 0.141 4.485 4.350 -0.010 0.000 0.258 174 T C 0.566 174.686 174.700 -0.966 0.000 1.031 174 T CA -0.396 61.358 62.100 -0.577 0.000 0.925 174 T CB -0.836 67.833 68.868 -0.331 0.000 1.036 174 T HN -0.122 nan 8.240 nan 0.000 0.544 175 N N 1.155 119.535 118.700 -0.534 0.000 2.415 175 N HA 0.237 4.971 4.740 -0.010 0.000 0.246 175 N C -0.584 174.785 175.510 -0.236 0.000 1.078 175 N CA -1.307 51.520 53.050 -0.371 0.000 0.942 175 N CB 0.040 38.444 38.487 -0.138 0.000 1.140 175 N HN 0.120 nan 8.380 nan 0.000 0.501 176 F N 0.842 120.797 119.950 0.007 0.000 2.664 176 F HA 0.261 4.783 4.527 -0.008 0.000 0.303 176 F C 1.387 177.186 175.800 -0.002 0.000 1.092 176 F CA -0.600 57.398 58.000 -0.003 0.000 1.305 176 F CB 0.097 39.088 39.000 -0.014 0.000 1.054 176 F HN 0.373 nan 8.300 nan 0.000 0.565 177 D N 0.585 121.061 120.400 0.127 0.000 2.149 177 D HA -0.176 4.458 4.640 -0.010 0.000 0.198 177 D C 1.385 177.743 176.300 0.096 0.000 0.990 177 D CA 1.495 55.550 54.000 0.092 0.000 0.839 177 D CB -0.134 40.695 40.800 0.048 0.000 0.948 177 D HN 0.288 nan 8.370 nan 0.000 0.460 178 D N -0.295 120.160 120.400 0.092 0.000 2.349 178 D HA 0.032 4.666 4.640 -0.010 0.000 0.224 178 D C 1.515 177.891 176.300 0.128 0.000 1.029 178 D CA 0.104 54.157 54.000 0.089 0.000 0.879 178 D CB 0.527 41.361 40.800 0.057 0.000 0.906 178 D HN 0.291 nan 8.370 nan 0.000 0.528 179 L N 0.158 121.422 121.223 0.068 0.000 2.693 179 L HA 0.225 4.559 4.340 -0.010 0.000 0.235 179 L C 0.795 177.523 176.870 -0.237 0.000 1.127 179 L CA 0.078 54.835 54.840 -0.137 0.000 0.914 179 L CB 0.413 42.419 42.059 -0.088 0.000 1.193 179 L HN -0.156 nan 8.230 nan 0.000 0.502 180 L N 0.013 121.255 121.223 0.031 0.000 2.416 180 L HA 0.364 4.698 4.340 -0.010 0.000 0.262 180 L C 0.287 177.321 176.870 0.273 0.000 1.093 180 L CA -0.889 54.003 54.840 0.086 0.000 0.801 180 L CB 1.458 43.574 42.059 0.095 0.000 1.191 180 L HN -0.103 nan 8.230 nan 0.000 0.459 181 I N 1.179 121.883 120.570 0.224 0.000 2.710 181 I HA -0.032 4.132 4.170 -0.010 0.000 0.286 181 I C -0.306 175.962 176.117 0.251 0.000 1.181 181 I CA 0.155 61.622 61.300 0.278 0.000 1.430 181 I CB 0.706 38.815 38.000 0.181 0.000 1.367 181 I HN 0.167 nan 8.210 nan 0.000 0.577 182 V N 8.552 128.640 119.914 0.290 0.000 2.328 182 V HA 0.247 4.361 4.120 -0.010 0.000 0.278 182 V C -2.112 174.119 176.094 0.227 0.000 1.021 182 V CA -1.887 60.565 62.300 0.252 0.000 0.838 182 V CB 0.987 32.994 31.823 0.307 0.000 0.999 182 V HN 0.591 nan 8.190 nan 0.000 0.447 183 P HA 0.187 nan 4.420 nan 0.000 0.264 183 P C 1.027 178.384 177.300 0.094 0.000 1.183 183 P CA 1.338 64.503 63.100 0.108 0.000 0.763 183 P CB 0.572 32.319 31.700 0.078 0.000 0.807 184 G N 0.910 109.700 108.800 -0.018 0.000 2.176 184 G HA2 -0.172 3.782 3.960 -0.010 0.000 0.253 184 G HA3 -0.172 3.782 3.960 -0.010 0.000 0.253 184 G C 0.057 174.675 174.900 -0.471 0.000 0.979 184 G CA -0.326 44.656 45.100 -0.197 0.000 0.641 184 G HN 0.700 nan 8.290 nan 0.000 0.530 185 H N -0.334 118.626 119.070 -0.183 0.000 2.747 185 H HA 0.554 5.104 4.556 -0.010 0.000 0.371 185 H C -1.553 173.567 175.328 -0.347 0.000 1.161 185 H CA -0.572 55.226 56.048 -0.416 0.000 1.167 185 H CB 2.363 31.623 29.762 -0.835 0.000 1.732 185 H HN 0.158 nan 8.280 nan 0.000 0.544 186 D N 1.981 122.232 120.400 -0.249 0.000 2.454 186 D HA 0.178 4.812 4.640 -0.010 0.000 0.247 186 D C -1.223 175.130 176.300 0.088 0.000 1.129 186 D CA -0.312 53.672 54.000 -0.027 0.000 0.877 186 D CB 0.050 40.855 40.800 0.010 0.000 1.082 186 D HN 0.258 nan 8.370 nan 0.000 0.537 187 Y N 1.282 121.688 120.300 0.177 0.000 2.468 187 Y HA 0.568 5.112 4.550 -0.010 0.000 0.342 187 Y C 0.071 175.995 175.900 0.039 0.000 1.021 187 Y CA -1.047 57.077 58.100 0.040 0.000 1.079 187 Y CB 2.176 40.354 38.460 -0.470 0.000 1.226 187 Y HN 0.031 nan 8.280 nan 0.000 0.460 188 V N 2.210 122.192 119.914 0.112 0.000 2.588 188 V HA 0.501 4.615 4.120 -0.010 0.000 0.304 188 V C -0.531 175.695 176.094 0.220 0.000 1.042 188 V CA -0.762 61.579 62.300 0.068 0.000 0.877 188 V CB 2.127 33.752 31.823 -0.330 0.000 0.996 188 V HN 0.823 nan 8.190 nan 0.000 0.425 189 T N 6.161 120.864 114.554 0.248 0.000 2.797 189 T HA 0.624 4.968 4.350 -0.010 0.000 0.279 189 T C -0.383 174.323 174.700 0.009 0.000 0.991 189 T CA -0.342 61.843 62.100 0.142 0.000 0.979 189 T CB 0.948 69.952 68.868 0.226 0.000 0.943 189 T HN 0.368 nan 8.240 nan 0.000 0.444 190 L N 4.069 125.219 121.223 -0.121 0.000 2.264 190 L HA 0.604 4.938 4.340 -0.010 0.000 0.289 190 L C -0.410 176.457 176.870 -0.005 0.000 1.044 190 L CA -0.743 54.010 54.840 -0.146 0.000 0.807 190 L CB 0.981 42.688 42.059 -0.588 0.000 1.192 190 L HN 0.381 nan 8.230 nan 0.000 0.425 191 L N 3.151 124.495 121.223 0.201 0.000 2.362 191 L HA 0.726 5.060 4.340 -0.010 0.000 0.275 191 L C -0.368 176.755 176.870 0.422 0.000 0.998 191 L CA 0.207 55.194 54.840 0.244 0.000 0.820 191 L CB 2.147 44.343 42.059 0.228 0.000 1.270 191 L HN 0.669 nan 8.230 nan 0.000 0.415 192 T N 2.677 117.404 114.554 0.289 0.000 2.754 192 T HA 0.462 4.806 4.350 -0.010 0.000 0.296 192 T C -0.918 173.691 174.700 -0.151 0.000 1.205 192 T CA -0.456 61.778 62.100 0.224 0.000 1.009 192 T CB 0.898 69.944 68.868 0.297 0.000 1.368 192 T HN 0.824 nan 8.240 nan 0.000 0.509 193 C N 1.037 120.095 119.300 -0.403 0.000 2.459 193 C HA 0.926 5.381 4.460 -0.010 0.000 0.374 193 C C 0.516 175.409 174.990 -0.162 0.000 1.241 193 C CA -0.406 58.339 59.018 -0.454 0.000 2.352 193 C CB 0.013 27.343 27.740 -0.683 0.000 2.490 193 C HN 0.939 nan 8.230 nan 0.000 0.583 194 T N 1.598 116.092 114.554 -0.100 0.000 2.802 194 T HA 0.605 4.950 4.350 -0.010 0.000 0.311 194 T C -3.014 171.703 174.700 0.027 0.000 1.405 194 T CA -0.408 61.686 62.100 -0.011 0.000 1.016 194 T CB 1.670 70.543 68.868 0.008 0.000 1.352 194 T HN 0.544 nan 8.240 nan 0.000 0.498 195 P HA 0.141 nan 4.420 nan 0.000 0.271 195 P C -1.043 176.294 177.300 0.062 0.000 1.233 195 P CA -0.219 62.908 63.100 0.044 0.000 0.789 195 P CB 0.072 31.793 31.700 0.036 0.000 0.951 196 Y N 2.991 123.275 120.300 -0.027 0.000 2.865 196 Y HA -0.097 4.447 4.550 -0.010 0.000 0.338 196 Y C 1.107 176.992 175.900 -0.025 0.000 1.269 196 Y CA 0.626 58.712 58.100 -0.024 0.000 1.585 196 Y CB -0.357 38.094 38.460 -0.014 0.000 1.224 196 Y HN 0.310 nan 8.280 nan 0.000 0.554 197 M N 5.351 124.662 119.600 -0.483 0.000 2.818 197 M HA -0.292 4.183 4.480 -0.010 0.000 0.194 197 M C -0.452 175.722 176.300 -0.210 0.000 0.586 197 M CA 0.668 55.700 55.300 -0.447 0.000 0.664 197 M CB -2.034 30.182 32.600 -0.640 0.000 2.418 197 M HN 0.751 nan 8.290 nan 0.000 0.517 198 I N -1.569 118.921 120.570 -0.134 0.000 3.878 198 I HA 0.119 4.283 4.170 -0.010 0.000 0.273 198 I C 1.117 177.190 176.117 -0.074 0.000 1.165 198 I CA 0.774 62.030 61.300 -0.074 0.000 1.360 198 I CB -0.165 37.822 38.000 -0.023 0.000 1.539 198 I HN 0.314 nan 8.210 nan 0.000 0.447 199 N N 1.251 119.905 118.700 -0.076 0.000 2.829 199 N HA -0.150 4.584 4.740 -0.010 0.000 0.250 199 N C 1.028 176.465 175.510 -0.122 0.000 1.090 199 N CA 1.291 54.262 53.050 -0.132 0.000 0.781 199 N CB -1.745 36.632 38.487 -0.183 0.000 1.124 199 N HN 0.555 nan 8.380 nan 0.000 0.559 200 T N -4.448 110.074 114.554 -0.053 0.000 3.067 200 T HA 0.032 4.376 4.350 -0.010 0.000 0.261 200 T C 0.636 175.108 174.700 -0.380 0.000 1.110 200 T CA 1.087 63.098 62.100 -0.148 0.000 1.113 200 T CB 0.202 69.035 68.868 -0.057 0.000 0.917 200 T HN 0.488 nan 8.240 nan 0.000 0.499 201 H N -0.282 118.740 119.070 -0.080 0.000 2.949 201 H HA 0.789 5.339 4.556 -0.010 0.000 0.310 201 H C -0.337 174.935 175.328 -0.093 0.000 1.405 201 H CA -1.144 54.866 56.048 -0.064 0.000 1.253 201 H CB 1.132 30.867 29.762 -0.045 0.000 1.932 201 H HN -0.117 nan 8.280 nan 0.000 0.602 202 R N 0.797 121.348 120.500 0.085 0.000 2.686 202 R HA 0.386 4.720 4.340 -0.010 0.000 0.286 202 R C -1.418 174.908 176.300 0.043 0.000 0.969 202 R CA -1.088 55.023 56.100 0.019 0.000 0.898 202 R CB 2.328 32.670 30.300 0.070 0.000 1.183 202 R HN 0.398 nan 8.270 nan 0.000 0.456 203 L N 2.974 124.210 121.223 0.022 0.000 2.295 203 L HA 0.485 4.819 4.340 -0.010 0.000 0.285 203 L C -1.039 175.849 176.870 0.029 0.000 1.035 203 L CA -0.221 54.630 54.840 0.018 0.000 0.806 203 L CB 0.906 42.968 42.059 0.004 0.000 1.214 203 L HN 0.478 nan 8.230 nan 0.000 0.426 204 L N 6.323 127.556 121.223 0.017 0.000 2.319 204 L HA 0.518 4.852 4.340 -0.010 0.000 0.281 204 L C -0.949 175.909 176.870 -0.020 0.000 1.005 204 L CA -0.838 54.010 54.840 0.015 0.000 0.828 204 L CB 1.843 43.920 42.059 0.031 0.000 1.227 204 L HN 0.301 nan 8.230 nan 0.000 0.415 205 V N 4.318 124.199 119.914 -0.055 0.000 2.313 205 V HA 0.376 4.491 4.120 -0.010 0.000 0.278 205 V C 0.166 176.242 176.094 -0.031 0.000 1.017 205 V CA -0.520 61.738 62.300 -0.071 0.000 0.823 205 V CB 1.505 33.235 31.823 -0.156 0.000 1.010 205 V HN 0.671 nan 8.190 nan 0.000 0.443 206 R N 3.263 123.768 120.500 0.009 0.000 2.346 206 R HA 0.689 5.023 4.340 -0.010 0.000 0.311 206 R C 0.106 176.487 176.300 0.136 0.000 0.983 206 R CA -0.245 55.874 56.100 0.032 0.000 0.880 206 R CB 1.577 31.792 30.300 -0.141 0.000 1.100 206 R HN 0.813 nan 8.270 nan 0.000 0.453 207 G N 2.388 111.360 108.800 0.288 0.000 2.448 207 G HA2 0.368 4.322 3.960 -0.010 0.000 0.324 207 G HA3 0.368 4.322 3.960 -0.010 0.000 0.324 207 G C -1.338 173.783 174.900 0.369 0.000 1.203 207 G CA -0.702 44.523 45.100 0.208 0.000 0.954 207 G HN 0.810 nan 8.290 nan 0.000 0.480 208 H N -0.770 118.498 119.070 0.331 0.000 2.483 208 H HA 0.740 5.289 4.556 -0.011 0.000 0.338 208 H C 0.402 175.741 175.328 0.018 0.000 1.152 208 H CA -1.150 55.070 56.048 0.287 0.000 1.264 208 H CB 1.071 30.936 29.762 0.173 0.000 1.510 208 H HN 0.467 nan 8.280 nan 0.000 0.530 209 R N 1.768 122.254 120.500 -0.024 0.000 2.570 209 R HA 0.258 4.592 4.340 -0.010 0.000 0.277 209 R C -0.483 175.681 176.300 -0.226 0.000 1.039 209 R CA 0.167 55.916 56.100 -0.586 0.000 1.065 209 R CB -0.377 29.660 30.300 -0.437 0.000 0.964 209 R HN 0.843 nan 8.270 nan 0.000 0.428 210 I N 0.528 120.906 120.570 -0.320 0.000 3.042 210 I HA 0.675 4.839 4.170 -0.010 0.000 0.310 210 I C -2.390 173.662 176.117 -0.108 0.000 1.117 210 I CA -3.254 57.970 61.300 -0.127 0.000 1.003 210 I CB 2.395 40.342 38.000 -0.088 0.000 1.228 210 I HN 0.467 nan 8.210 nan 0.000 0.443 211 P HA 0.199 nan 4.420 nan 0.000 0.271 211 P C -1.770 175.583 177.300 0.088 0.000 1.218 211 P CA 0.387 63.489 63.100 0.003 0.000 0.780 211 P CB 0.128 31.823 31.700 -0.007 0.000 0.901 212 Y N 1.436 121.707 120.300 -0.048 0.000 2.441 212 Y HA 0.496 5.038 4.550 -0.013 0.000 0.334 212 Y C -1.781 174.109 175.900 -0.016 0.000 1.061 212 Y CA -0.784 57.307 58.100 -0.014 0.000 1.032 212 Y CB 1.500 39.961 38.460 0.000 0.000 1.266 212 Y HN 0.084 nan 8.280 nan 0.000 0.441 213 V N 6.481 126.077 119.914 -0.530 0.000 2.443 213 V HA 0.748 4.862 4.120 -0.010 0.000 0.293 213 V C 0.381 176.014 176.094 -0.768 0.000 1.021 213 V CA -0.440 61.581 62.300 -0.466 0.000 0.848 213 V CB 1.003 32.694 31.823 -0.220 0.000 0.998 213 V HN 1.044 nan 8.190 nan 0.000 0.424 214 A N 0.000 122.440 122.820 -0.634 0.000 2.254 214 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 214 A CA 0.000 51.800 52.037 -0.395 0.000 0.836 214 A CB 0.000 19.004 19.000 0.006 0.000 0.831 214 A HN 0.000 nan 8.150 nan 0.000 0.486