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 1oe6_1_A DATA FIRST_RESID 37 DATA SEQUENCE SPADSFLKVE LELNLKLSNL VFQDPVQYVY NPLVYAWAPH ENYVQTYCKS DATA SEQUENCE KKEVLFLGMN PGPFGMAQTG VPFGEVNHVR DWLQIEGPVS KPEVEHPKRR DATA SEQUENCE IRGFECPQSE VSGARFWSLF KSLCGQPETF FKHCFVHNHC PLIFMNHSGK DATA SEQUENCE NLTPTDLPKA QRDTLLEICD EALCQAVRVL GVKLVIGVGR FSEQRARKAL DATA SEQUENCE MAEGIDVTVK GIMHPSPRNP QANKGWEGIV RGQLLELGVL SLLT 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.572 174.600 -0.047 0.000 1.055 37 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 37 S CB 0.000 63.203 63.200 0.004 0.000 0.593 38 P HA 0.241 nan 4.420 nan 0.000 0.242 38 P C 1.407 178.686 177.300 -0.035 0.000 1.197 38 P CA 0.931 64.005 63.100 -0.042 0.000 0.765 38 P CB -0.534 31.119 31.700 -0.077 0.000 0.936 39 A N 1.305 124.073 122.820 -0.086 0.000 1.873 39 A HA -0.221 4.100 4.320 0.001 0.000 0.218 39 A C 1.992 179.605 177.584 0.048 0.000 1.193 39 A CA 2.070 54.069 52.037 -0.064 0.000 0.629 39 A CB -1.062 17.870 19.000 -0.112 0.000 0.826 39 A HN 0.127 nan 8.150 nan 0.000 0.447 40 D N -0.350 120.073 120.400 0.038 0.000 2.183 40 D HA -0.042 4.598 4.640 0.001 0.000 0.203 40 D C 2.276 178.634 176.300 0.097 0.000 0.969 40 D CA 1.421 55.465 54.000 0.074 0.000 0.842 40 D CB -0.270 40.557 40.800 0.045 0.000 0.957 40 D HN 0.426 nan 8.370 nan 0.000 0.484 41 S N 0.521 116.271 115.700 0.084 0.000 2.371 41 S HA -0.104 4.366 4.470 0.001 0.000 0.224 41 S C 1.729 176.400 174.600 0.119 0.000 1.029 41 S CA 0.242 58.492 58.200 0.084 0.000 0.978 41 S CB -0.405 62.835 63.200 0.065 0.000 0.833 41 S HN 0.221 nan 8.310 nan 0.000 0.466 42 F N 2.553 122.511 119.950 0.013 0.000 2.095 42 F HA -0.123 4.404 4.527 0.001 0.000 0.298 42 F C 1.820 177.699 175.800 0.132 0.000 1.104 42 F CA 1.291 59.314 58.000 0.038 0.000 1.232 42 F CB -0.398 38.589 39.000 -0.021 0.000 0.987 42 F HN 0.083 nan 8.300 nan 0.000 0.475 43 L N -0.012 121.383 121.223 0.287 0.000 2.083 43 L HA -0.241 4.100 4.340 0.001 0.000 0.209 43 L C 2.542 179.542 176.870 0.216 0.000 1.083 43 L CA 1.357 56.387 54.840 0.317 0.000 0.752 43 L CB -0.757 41.527 42.059 0.376 0.000 0.899 43 L HN 0.037 nan 8.230 nan 0.000 0.433 44 K N -0.094 120.382 120.400 0.127 0.000 2.032 44 K HA -0.166 4.155 4.320 0.001 0.000 0.209 44 K C 2.085 178.695 176.600 0.017 0.000 1.048 44 K CA 1.493 57.820 56.287 0.065 0.000 0.927 44 K CB -0.410 32.119 32.500 0.048 0.000 0.712 44 K HN 0.148 nan 8.250 nan 0.000 0.441 45 V N 1.980 121.875 119.914 -0.032 0.000 2.392 45 V HA -0.241 3.880 4.120 0.001 0.000 0.249 45 V C 2.052 178.094 176.094 -0.086 0.000 1.059 45 V CA 1.816 64.065 62.300 -0.086 0.000 1.051 45 V CB -0.456 31.246 31.823 -0.202 0.000 0.658 45 V HN 0.378 nan 8.190 nan 0.000 0.455 46 E N -0.107 120.044 120.200 -0.082 0.000 2.152 46 E HA -0.114 4.236 4.350 0.001 0.000 0.192 46 E C 2.209 178.836 176.600 0.045 0.000 0.983 46 E CA 0.908 57.324 56.400 0.026 0.000 0.818 46 E CB -0.153 29.664 29.700 0.195 0.000 0.758 46 E HN 0.507 nan 8.360 nan 0.000 0.467 47 L N 1.033 122.274 121.223 0.030 0.000 2.141 47 L HA -0.160 4.181 4.340 0.001 0.000 0.209 47 L C 2.172 179.009 176.870 -0.055 0.000 1.094 47 L CA 1.101 55.891 54.840 -0.084 0.000 0.763 47 L CB -0.250 41.731 42.059 -0.129 0.000 0.908 47 L HN 0.079 nan 8.230 nan 0.000 0.437 48 E N 0.029 120.213 120.200 -0.027 0.000 2.077 48 E HA -0.256 4.094 4.350 0.001 0.000 0.193 48 E C 2.073 178.664 176.600 -0.015 0.000 0.989 48 E CA 1.056 57.443 56.400 -0.021 0.000 0.800 48 E CB -0.211 29.482 29.700 -0.012 0.000 0.746 48 E HN 0.233 nan 8.360 nan 0.000 0.452 49 L N 1.860 123.077 121.223 -0.011 0.000 2.013 49 L HA -0.229 4.112 4.340 0.001 0.000 0.212 49 L C 1.622 178.493 176.870 0.002 0.000 1.073 49 L CA 1.796 56.636 54.840 0.001 0.000 0.753 49 L CB -0.521 41.543 42.059 0.007 0.000 0.890 49 L HN 0.049 nan 8.230 nan 0.000 0.432 50 N N -0.353 118.338 118.700 -0.015 0.000 2.104 50 N HA -0.220 4.520 4.740 0.001 0.000 0.190 50 N C 1.883 177.387 175.510 -0.010 0.000 1.024 50 N CA 1.796 54.835 53.050 -0.019 0.000 0.853 50 N CB -0.532 37.918 38.487 -0.061 0.000 1.008 50 N HN 0.408 nan 8.380 nan 0.000 0.424 51 L N 1.565 122.773 121.223 -0.024 0.000 1.994 51 L HA -0.160 4.180 4.340 0.001 0.000 0.208 51 L C 2.138 179.009 176.870 0.001 0.000 1.071 51 L CA 1.768 56.598 54.840 -0.017 0.000 0.745 51 L CB -0.349 41.694 42.059 -0.027 0.000 0.892 51 L HN -0.064 nan 8.230 nan 0.000 0.431 52 K N -0.530 119.873 120.400 0.006 0.000 2.044 52 K HA -0.194 4.127 4.320 0.001 0.000 0.210 52 K C 2.002 178.623 176.600 0.034 0.000 1.049 52 K CA 2.111 58.407 56.287 0.016 0.000 0.927 52 K CB -0.444 32.067 32.500 0.019 0.000 0.713 52 K HN 0.318 nan 8.250 nan 0.000 0.443 53 L N 0.620 121.875 121.223 0.053 0.000 2.042 53 L HA -0.232 4.108 4.340 0.001 0.000 0.210 53 L C 2.377 179.307 176.870 0.100 0.000 1.076 53 L CA 1.584 56.482 54.840 0.096 0.000 0.749 53 L CB -0.803 41.316 42.059 0.100 0.000 0.893 53 L HN 0.336 nan 8.230 nan 0.000 0.432 54 S N -0.125 115.612 115.700 0.061 0.000 2.420 54 S HA -0.204 4.267 4.470 0.001 0.000 0.237 54 S C 1.675 176.300 174.600 0.042 0.000 1.023 54 S CA 1.489 59.720 58.200 0.053 0.000 0.991 54 S CB -0.601 62.612 63.200 0.022 0.000 0.792 54 S HN 0.472 nan 8.310 nan 0.000 0.488 55 N N 2.181 120.896 118.700 0.024 0.000 2.142 55 N HA 0.095 4.836 4.740 0.001 0.000 0.186 55 N C 0.918 176.415 175.510 -0.021 0.000 1.023 55 N CA 0.771 53.822 53.050 0.002 0.000 0.852 55 N CB -0.727 37.756 38.487 -0.008 0.000 0.998 55 N HN 0.477 nan 8.380 nan 0.000 0.424 56 L N 0.486 121.692 121.223 -0.030 0.000 2.456 56 L HA 0.242 4.583 4.340 0.001 0.000 0.246 56 L C 0.228 176.986 176.870 -0.185 0.000 1.238 56 L CA -0.299 54.445 54.840 -0.160 0.000 0.826 56 L CB 0.287 42.175 42.059 -0.286 0.000 1.150 56 L HN -0.229 nan 8.230 nan 0.000 0.514 57 V N -0.791 118.886 119.914 -0.395 0.000 2.932 57 V HA 0.459 4.580 4.120 0.001 0.000 0.307 57 V C -0.802 174.977 176.094 -0.525 0.000 1.147 57 V CA -0.593 61.539 62.300 -0.281 0.000 0.951 57 V CB 1.854 33.609 31.823 -0.114 0.000 1.031 57 V HN 0.442 nan 8.190 nan 0.000 0.426 58 F N 1.812 121.786 119.950 0.040 0.000 2.631 58 F HA 0.867 5.394 4.527 0.000 0.000 0.350 58 F C 0.414 176.215 175.800 0.001 0.000 1.080 58 F CA -0.310 57.702 58.000 0.020 0.000 1.026 58 F CB 1.866 40.907 39.000 0.068 0.000 1.347 58 F HN 0.666 nan 8.300 nan 0.000 0.501 59 Q N -0.175 119.731 119.800 0.176 0.000 2.780 59 Q HA 0.317 4.658 4.340 0.001 0.000 0.339 59 Q C -1.382 174.655 176.000 0.062 0.000 0.746 59 Q CA -0.443 55.415 55.803 0.091 0.000 0.898 59 Q CB 1.992 30.754 28.738 0.040 0.000 1.293 59 Q HN 0.653 nan 8.270 nan 0.000 0.501 60 D N -0.474 119.948 120.400 0.037 0.000 4.899 60 D HA -0.146 4.495 4.640 0.001 0.000 0.147 60 D C -1.514 174.806 176.300 0.032 0.000 0.659 60 D CA 1.807 55.822 54.000 0.025 0.000 1.443 60 D CB -1.982 38.829 40.800 0.019 0.000 0.922 60 D HN 0.565 nan 8.370 nan 0.000 0.544 61 P HA 0.235 nan 4.420 nan 0.000 0.226 61 P C 0.509 177.835 177.300 0.044 0.000 1.161 61 P CA 0.386 63.512 63.100 0.043 0.000 0.804 61 P CB 0.223 31.931 31.700 0.014 0.000 0.829 62 V N 2.903 122.836 119.914 0.032 0.000 2.446 62 V HA 0.021 4.142 4.120 0.001 0.000 0.276 62 V C 1.518 177.645 176.094 0.055 0.000 1.030 62 V CA 0.503 62.830 62.300 0.045 0.000 1.033 62 V CB 0.783 32.645 31.823 0.065 0.000 0.993 62 V HN 0.138 nan 8.190 nan 0.000 0.477 63 Q N 3.566 123.393 119.800 0.045 0.000 2.391 63 Q HA 0.213 4.554 4.340 0.001 0.000 0.243 63 Q C -0.521 175.263 176.000 -0.359 0.000 0.874 63 Q CA 0.694 56.414 55.803 -0.138 0.000 0.950 63 Q CB 1.033 29.656 28.738 -0.191 0.000 1.103 63 Q HN 0.758 nan 8.270 nan 0.000 0.544 64 Y N -0.341 119.998 120.300 0.064 0.000 2.536 64 Y HA 0.549 5.100 4.550 0.000 0.000 0.347 64 Y C -0.355 175.530 175.900 -0.025 0.000 1.000 64 Y CA -1.200 56.932 58.100 0.052 0.000 1.051 64 Y CB 2.137 40.623 38.460 0.043 0.000 1.259 64 Y HN -0.377 nan 8.280 nan 0.000 0.468 65 V N 2.693 122.706 119.914 0.165 0.000 2.612 65 V HA 0.360 4.481 4.120 0.001 0.000 0.301 65 V C -1.420 174.788 176.094 0.191 0.000 1.059 65 V CA -1.107 61.185 62.300 -0.013 0.000 0.886 65 V CB 1.039 32.875 31.823 0.022 0.000 1.007 65 V HN 0.507 nan 8.190 nan 0.000 0.426 66 Y N 2.408 122.622 120.300 -0.145 0.000 2.420 66 Y HA 0.579 5.130 4.550 0.002 0.000 0.334 66 Y C 0.389 176.258 175.900 -0.051 0.000 1.094 66 Y CA -2.128 55.962 58.100 -0.017 0.000 1.126 66 Y CB 1.622 40.100 38.460 0.030 0.000 1.217 66 Y HN 0.603 nan 8.280 nan 0.000 0.462 67 N N 4.433 123.281 118.700 0.246 0.000 2.626 67 N HA 0.296 5.037 4.740 0.001 0.000 0.249 67 N C -2.475 172.957 175.510 -0.131 0.000 1.021 67 N CA -2.339 50.743 53.050 0.054 0.000 0.886 67 N CB 1.764 40.264 38.487 0.020 0.000 1.149 67 N HN 0.206 nan 8.380 nan 0.000 0.517 68 P HA 0.056 nan 4.420 nan 0.000 0.245 68 P C 0.900 177.900 177.300 -0.499 0.000 1.212 68 P CA 0.367 62.897 63.100 -0.950 0.000 0.774 68 P CB 0.447 31.800 31.700 -0.578 0.000 0.999 69 L N -1.504 119.569 121.223 -0.250 0.000 2.558 69 L HA 0.037 4.377 4.340 0.001 0.000 0.225 69 L C 2.102 179.032 176.870 0.099 0.000 1.128 69 L CA 0.262 55.094 54.840 -0.015 0.000 0.868 69 L CB -0.232 41.837 42.059 0.017 0.000 1.006 69 L HN -0.149 nan 8.230 nan 0.000 0.454 70 V N -0.885 118.999 119.914 -0.050 0.000 2.502 70 V HA -0.201 3.920 4.120 0.001 0.000 0.234 70 V C 2.075 178.213 176.094 0.073 0.000 1.072 70 V CA 1.076 63.384 62.300 0.013 0.000 1.094 70 V CB -0.607 31.235 31.823 0.032 0.000 0.761 70 V HN 0.418 nan 8.190 nan 0.000 0.489 71 Y N 1.187 121.527 120.300 0.066 0.000 2.497 71 Y HA 0.322 4.873 4.550 0.002 0.000 0.292 71 Y C 1.497 177.464 175.900 0.111 0.000 1.137 71 Y CA 0.966 59.104 58.100 0.064 0.000 1.285 71 Y CB -0.520 37.938 38.460 -0.003 0.000 0.991 71 Y HN 0.116 nan 8.280 nan 0.000 0.556 72 A N 0.565 123.251 122.820 -0.223 0.000 2.793 72 A HA 0.130 4.451 4.320 0.001 0.000 0.301 72 A C 1.235 178.897 177.584 0.131 0.000 1.172 72 A CA -0.604 51.430 52.037 -0.005 0.000 0.973 72 A CB -1.364 17.569 19.000 -0.112 0.000 1.164 72 A HN 0.785 nan 8.150 nan 0.000 0.542 73 W N 0.555 121.859 121.300 0.008 0.000 2.342 73 W HA -0.297 4.364 4.660 0.001 0.000 0.297 73 W C 1.691 178.297 176.519 0.145 0.000 1.213 73 W CA 1.982 59.381 57.345 0.090 0.000 1.251 73 W CB -0.081 29.420 29.460 0.068 0.000 1.136 73 W HN 0.530 nan 8.180 nan 0.000 0.526 74 A N 1.434 124.323 122.820 0.115 0.000 1.841 74 A HA -0.173 4.147 4.320 0.001 0.000 0.214 74 A C -0.187 177.357 177.584 -0.067 0.000 1.195 74 A CA 1.898 53.923 52.037 -0.020 0.000 0.611 74 A CB -2.239 16.805 19.000 0.073 0.000 0.835 74 A HN 0.217 nan 8.150 nan 0.000 0.443 75 P HA -0.186 nan 4.420 nan 0.000 0.220 75 P C 1.307 178.650 177.300 0.073 0.000 1.148 75 P CA 1.462 64.604 63.100 0.070 0.000 0.803 75 P CB -0.401 31.435 31.700 0.227 0.000 0.782 76 H N 0.858 119.883 119.070 -0.075 0.000 2.389 76 H HA -0.119 4.438 4.556 0.001 0.000 0.299 76 H C 2.008 177.217 175.328 -0.199 0.000 1.081 76 H CA 1.739 57.735 56.048 -0.087 0.000 1.345 76 H CB 0.196 29.889 29.762 -0.116 0.000 1.393 76 H HN 0.184 nan 8.280 nan 0.000 0.520 77 E N 0.277 120.147 120.200 -0.549 0.000 2.216 77 E HA -0.113 4.237 4.350 0.001 0.000 0.192 77 E C 1.730 178.154 176.600 -0.293 0.000 0.988 77 E CA 0.767 56.832 56.400 -0.558 0.000 0.834 77 E CB -0.048 29.236 29.700 -0.693 0.000 0.772 77 E HN 0.508 nan 8.360 nan 0.000 0.479 78 N N -0.771 117.809 118.700 -0.200 0.000 2.120 78 N HA -0.208 4.533 4.740 0.001 0.000 0.188 78 N C 1.651 177.073 175.510 -0.146 0.000 1.024 78 N CA 1.239 54.199 53.050 -0.150 0.000 0.852 78 N CB -0.235 38.191 38.487 -0.103 0.000 1.003 78 N HN 0.246 nan 8.380 nan 0.000 0.424 79 Y N 1.717 121.911 120.300 -0.177 0.000 2.097 79 Y HA -0.223 4.328 4.550 0.001 0.000 0.282 79 Y C 2.084 177.930 175.900 -0.090 0.000 1.152 79 Y CA 1.281 59.331 58.100 -0.083 0.000 1.136 79 Y CB -0.727 37.708 38.460 -0.043 0.000 0.975 79 Y HN -0.192 nan 8.280 nan 0.000 0.498 80 V N 1.182 120.871 119.914 -0.375 0.000 2.237 80 V HA -0.345 3.775 4.120 0.001 0.000 0.245 80 V C 2.528 178.425 176.094 -0.328 0.000 1.046 80 V CA 2.304 64.384 62.300 -0.366 0.000 1.007 80 V CB -0.906 30.797 31.823 -0.199 0.000 0.638 80 V HN 0.454 nan 8.190 nan 0.000 0.445 81 Q N -0.170 119.472 119.800 -0.264 0.000 2.156 81 Q HA -0.248 4.093 4.340 0.001 0.000 0.211 81 Q C 2.267 178.068 176.000 -0.331 0.000 0.995 81 Q CA 2.598 58.255 55.803 -0.244 0.000 0.877 81 Q CB -0.966 27.657 28.738 -0.191 0.000 0.920 81 Q HN 0.696 nan 8.270 nan 0.000 0.416 82 T N -0.518 113.766 114.554 -0.451 0.000 2.851 82 T HA -0.068 4.283 4.350 0.001 0.000 0.262 82 T C 0.984 175.203 174.700 -0.802 0.000 1.043 82 T CA 1.073 62.757 62.100 -0.693 0.000 1.140 82 T CB -0.143 68.166 68.868 -0.932 0.000 0.872 82 T HN 0.271 nan 8.240 nan 0.000 0.446 83 Y N -0.508 119.495 120.300 -0.495 0.000 2.481 83 Y HA 0.411 4.962 4.550 0.001 0.000 0.247 83 Y C 1.076 176.736 175.900 -0.400 0.000 1.151 83 Y CA -1.298 56.435 58.100 -0.612 0.000 1.238 83 Y CB 0.305 37.904 38.460 -1.434 0.000 1.179 83 Y HN 0.186 nan 8.280 nan 0.000 0.524 84 C N 1.189 120.276 119.300 -0.355 0.000 3.094 84 C HA 0.400 4.861 4.460 0.001 0.000 0.262 84 C C 1.160 175.942 174.990 -0.347 0.000 1.459 84 C CA -0.496 58.206 59.018 -0.527 0.000 1.570 84 C CB -1.541 25.621 27.740 -0.963 0.000 2.056 84 C HN 0.448 nan 8.230 nan 0.000 0.499 85 K N 1.103 121.358 120.400 -0.241 0.000 2.352 85 K HA 0.160 4.481 4.320 0.001 0.000 0.194 85 K C 0.949 177.465 176.600 -0.140 0.000 1.038 85 K CA 0.506 56.688 56.287 -0.176 0.000 1.023 85 K CB 0.414 32.822 32.500 -0.153 0.000 0.840 85 K HN 0.698 nan 8.250 nan 0.000 0.519 86 S N -1.025 114.589 115.700 -0.142 0.000 2.732 86 S HA 0.497 4.967 4.470 0.001 0.000 0.293 86 S C -0.851 173.685 174.600 -0.106 0.000 1.159 86 S CA -1.129 57.010 58.200 -0.101 0.000 0.847 86 S CB 1.488 64.638 63.200 -0.082 0.000 1.169 86 S HN -0.181 nan 8.310 nan 0.000 0.501 87 K N 0.843 121.204 120.400 -0.064 0.000 2.230 87 K HA 0.468 4.788 4.320 0.001 0.000 0.253 87 K C -0.317 176.267 176.600 -0.026 0.000 1.008 87 K CA 0.012 56.270 56.287 -0.048 0.000 0.910 87 K CB 0.289 32.782 32.500 -0.013 0.000 0.994 87 K HN 0.449 nan 8.250 nan 0.000 0.495 88 K N 1.243 121.636 120.400 -0.011 0.000 2.385 88 K HA 0.156 4.477 4.320 0.001 0.000 0.248 88 K C 0.290 176.919 176.600 0.049 0.000 0.955 88 K CA -0.636 55.673 56.287 0.036 0.000 0.816 88 K CB 1.870 34.382 32.500 0.021 0.000 1.250 88 K HN 0.495 nan 8.250 nan 0.000 0.434 89 E N 0.516 120.754 120.200 0.063 0.000 2.099 89 E HA 0.038 4.388 4.350 0.001 0.000 0.191 89 E C -0.136 176.459 176.600 -0.008 0.000 0.962 89 E CA 0.661 57.067 56.400 0.010 0.000 0.826 89 E CB 0.539 30.213 29.700 -0.044 0.000 0.788 89 E HN 0.323 nan 8.360 nan 0.000 0.461 90 V N 1.405 121.311 119.914 -0.012 0.000 2.715 90 V HA 0.415 4.536 4.120 0.001 0.000 0.310 90 V C -0.979 175.102 176.094 -0.020 0.000 1.054 90 V CA -1.030 61.218 62.300 -0.088 0.000 0.928 90 V CB 1.808 33.512 31.823 -0.199 0.000 1.007 90 V HN 0.168 nan 8.190 nan 0.000 0.437 91 L N 4.468 125.659 121.223 -0.053 0.000 2.388 91 L HA 0.619 4.959 4.340 0.001 0.000 0.267 91 L C -0.959 175.980 176.870 0.116 0.000 0.995 91 L CA -0.077 54.847 54.840 0.140 0.000 0.864 91 L CB 0.641 42.817 42.059 0.194 0.000 1.216 91 L HN 0.438 nan 8.230 nan 0.000 0.430 92 F N 5.071 125.161 119.950 0.234 0.000 2.456 92 F HA 0.419 4.946 4.527 0.001 0.000 0.358 92 F C 0.095 176.073 175.800 0.297 0.000 1.095 92 F CA 0.055 58.206 58.000 0.251 0.000 1.216 92 F CB 1.038 40.200 39.000 0.270 0.000 1.125 92 F HN 0.359 nan 8.300 nan 0.000 0.549 93 L N 3.643 125.126 121.223 0.433 0.000 2.372 93 L HA 0.695 5.036 4.340 0.001 0.000 0.274 93 L C -0.019 177.081 176.870 0.383 0.000 0.988 93 L CA -0.013 55.067 54.840 0.399 0.000 0.833 93 L CB 1.080 43.345 42.059 0.344 0.000 1.236 93 L HN 0.621 nan 8.230 nan 0.000 0.410 94 G N 3.327 112.339 108.800 0.353 0.000 2.532 94 G HA2 0.318 4.278 3.960 0.001 0.000 0.291 94 G HA3 0.318 4.278 3.960 0.001 0.000 0.291 94 G C 0.253 175.284 174.900 0.218 0.000 1.349 94 G CA -0.268 45.009 45.100 0.295 0.000 1.038 94 G HN 0.672 nan 8.290 nan 0.000 0.518 95 M N -0.650 119.049 119.600 0.164 0.000 2.369 95 M HA 0.186 4.667 4.480 0.001 0.000 0.254 95 M C 0.319 176.665 176.300 0.076 0.000 1.136 95 M CA 0.751 56.173 55.300 0.204 0.000 1.190 95 M CB 0.175 32.818 32.600 0.072 0.000 1.289 95 M HN 0.738 nan 8.290 nan 0.000 0.468 96 N N -0.416 118.240 118.700 -0.074 0.000 3.116 96 N HA 0.379 5.120 4.740 0.001 0.000 0.244 96 N C -3.210 172.171 175.510 -0.215 0.000 1.485 96 N CA -1.214 51.762 53.050 -0.123 0.000 0.884 96 N CB 0.375 38.818 38.487 -0.074 0.000 1.415 96 N HN -0.106 nan 8.380 nan 0.000 0.524 97 P HA 0.301 nan 4.420 nan 0.000 0.271 97 P C -0.018 177.149 177.300 -0.221 0.000 1.218 97 P CA 0.108 63.072 63.100 -0.228 0.000 0.780 97 P CB 0.460 32.050 31.700 -0.184 0.000 0.901 98 G N 2.293 110.962 108.800 -0.218 0.000 2.461 98 G HA2 0.377 4.338 3.960 0.001 0.000 0.329 98 G HA3 0.377 4.338 3.960 0.001 0.000 0.329 98 G C -1.855 172.890 174.900 -0.259 0.000 1.170 98 G CA -1.423 43.544 45.100 -0.221 0.000 0.935 98 G HN 0.249 nan 8.290 nan 0.000 0.492 99 P HA -0.036 nan 4.420 nan 0.000 0.220 99 P C 0.399 177.316 177.300 -0.639 0.000 1.148 99 P CA 1.082 63.835 63.100 -0.578 0.000 0.803 99 P CB 0.105 31.288 31.700 -0.862 0.000 0.782 100 F N -1.562 118.361 119.950 -0.044 0.000 2.698 100 F HA 0.465 4.992 4.527 0.001 0.000 0.304 100 F C 1.809 177.586 175.800 -0.040 0.000 1.108 100 F CA -0.316 57.662 58.000 -0.037 0.000 1.263 100 F CB -0.125 38.856 39.000 -0.032 0.000 1.013 100 F HN -0.084 nan 8.300 nan 0.000 0.532 101 G N -0.211 108.619 108.800 0.050 0.000 2.542 101 G HA2 0.085 4.045 3.960 0.001 0.000 0.208 101 G HA3 0.085 4.045 3.960 0.001 0.000 0.208 101 G C 1.218 176.107 174.900 -0.018 0.000 1.976 101 G CA 0.068 45.191 45.100 0.039 0.000 0.722 101 G HN 0.094 nan 8.290 nan 0.000 0.798 102 M N 0.992 120.560 119.600 -0.053 0.000 2.149 102 M HA 0.001 4.482 4.480 0.001 0.000 0.261 102 M C 2.577 178.841 176.300 -0.060 0.000 1.064 102 M CA 2.059 57.318 55.300 -0.068 0.000 1.102 102 M CB -0.129 32.404 32.600 -0.113 0.000 1.369 102 M HN 0.339 nan 8.290 nan 0.000 0.408 103 A N -0.035 122.756 122.820 -0.048 0.000 2.032 103 A HA -0.224 4.096 4.320 0.001 0.000 0.221 103 A C 1.939 179.601 177.584 0.130 0.000 1.165 103 A CA 1.824 53.893 52.037 0.053 0.000 0.645 103 A CB -0.527 18.500 19.000 0.044 0.000 0.807 103 A HN 0.712 nan 8.150 nan 0.000 0.453 104 Q N -1.520 118.298 119.800 0.030 0.000 2.324 104 Q HA -0.019 4.322 4.340 0.001 0.000 0.207 104 Q C 1.836 177.739 176.000 -0.162 0.000 0.928 104 Q CA 1.691 57.479 55.803 -0.025 0.000 0.890 104 Q CB -0.336 28.352 28.738 -0.083 0.000 1.001 104 Q HN 0.820 nan 8.270 nan 0.000 0.517 105 T N -3.633 110.816 114.554 -0.174 0.000 3.010 105 T HA 0.315 4.666 4.350 0.001 0.000 0.257 105 T C 1.342 176.078 174.700 0.060 0.000 1.020 105 T CA 0.499 62.474 62.100 -0.207 0.000 0.938 105 T CB 0.464 69.229 68.868 -0.173 0.000 1.049 105 T HN 0.346 nan 8.240 nan 0.000 0.522 106 G N 1.338 110.137 108.800 -0.002 0.000 2.296 106 G HA2 -0.213 3.748 3.960 0.001 0.000 0.282 106 G HA3 -0.213 3.748 3.960 0.001 0.000 0.282 106 G C 0.030 174.995 174.900 0.108 0.000 1.014 106 G CA 0.469 45.581 45.100 0.020 0.000 0.812 106 G HN 0.740 nan 8.290 nan 0.000 0.508 107 V N 0.112 120.040 119.914 0.024 0.000 2.581 107 V HA 0.534 4.655 4.120 0.001 0.000 0.303 107 V C -1.926 174.148 176.094 -0.033 0.000 1.041 107 V CA -2.055 60.178 62.300 -0.112 0.000 0.907 107 V CB 2.272 33.979 31.823 -0.194 0.000 0.994 107 V HN 0.046 nan 8.190 nan 0.000 0.442 108 P HA 0.264 nan 4.420 nan 0.000 0.271 108 P C -0.109 177.340 177.300 0.248 0.000 1.216 108 P CA -0.065 63.062 63.100 0.044 0.000 0.776 108 P CB 0.022 31.808 31.700 0.142 0.000 0.881 109 F N 0.365 120.272 119.950 -0.072 0.000 3.021 109 F HA -0.213 4.315 4.527 0.002 0.000 0.256 109 F C 1.391 177.348 175.800 0.261 0.000 0.976 109 F CA 1.016 58.989 58.000 -0.046 0.000 0.861 109 F CB -2.061 36.653 39.000 -0.477 0.000 0.778 109 F HN 0.425 nan 8.300 nan 0.000 0.765 110 G N 1.287 110.244 108.800 0.262 0.000 3.213 110 G HA2 0.120 4.081 3.960 0.001 0.000 0.263 110 G HA3 0.120 4.081 3.960 0.001 0.000 0.263 110 G C 0.275 175.264 174.900 0.148 0.000 0.829 110 G CA -0.390 44.830 45.100 0.200 0.000 1.983 110 G HN 0.383 nan 8.290 nan 0.000 0.616 111 E N 0.937 121.276 120.200 0.233 0.000 2.452 111 E HA -0.039 4.311 4.350 0.001 0.000 0.261 111 E C 1.079 177.784 176.600 0.176 0.000 0.987 111 E CA -0.168 56.352 56.400 0.200 0.000 0.926 111 E CB 1.208 31.067 29.700 0.263 0.000 0.934 111 E HN 0.117 nan 8.360 nan 0.000 0.452 112 V N 5.104 125.085 119.914 0.112 0.000 2.453 112 V HA -0.243 3.878 4.120 0.001 0.000 0.247 112 V C 1.941 178.132 176.094 0.162 0.000 1.048 112 V CA 1.537 63.896 62.300 0.098 0.000 1.049 112 V CB -0.460 31.388 31.823 0.041 0.000 0.672 112 V HN 0.589 nan 8.190 nan 0.000 0.457 113 N N -0.078 118.706 118.700 0.141 0.000 2.188 113 N HA -0.155 4.586 4.740 0.001 0.000 0.184 113 N C 1.756 177.303 175.510 0.061 0.000 1.018 113 N CA 1.496 54.596 53.050 0.082 0.000 0.858 113 N CB -0.348 38.139 38.487 0.002 0.000 0.989 113 N HN 0.590 nan 8.380 nan 0.000 0.426 114 H N -0.070 119.065 119.070 0.108 0.000 2.462 114 H HA 0.086 4.642 4.556 0.001 0.000 0.292 114 H C 2.037 177.407 175.328 0.070 0.000 1.049 114 H CA 0.514 56.630 56.048 0.113 0.000 1.334 114 H CB 0.146 29.993 29.762 0.142 0.000 1.404 114 H HN -0.057 nan 8.280 nan 0.000 0.544 115 V N 0.375 120.382 119.914 0.155 0.000 2.255 115 V HA -0.191 3.930 4.120 0.001 0.000 0.243 115 V C 2.270 178.442 176.094 0.130 0.000 1.038 115 V CA 1.692 64.042 62.300 0.084 0.000 1.008 115 V CB -0.278 31.644 31.823 0.165 0.000 0.645 115 V HN 0.334 nan 8.190 nan 0.000 0.449 116 R N -0.014 120.599 120.500 0.188 0.000 2.096 116 R HA -0.153 4.188 4.340 0.001 0.000 0.235 116 R C 1.897 178.238 176.300 0.068 0.000 1.127 116 R CA 1.775 57.940 56.100 0.108 0.000 0.968 116 R CB -0.261 30.116 30.300 0.128 0.000 0.861 116 R HN 0.562 nan 8.270 nan 0.000 0.440 117 D N -1.613 118.839 120.400 0.088 0.000 2.338 117 D HA -0.083 4.558 4.640 0.001 0.000 0.224 117 D C 1.365 177.762 176.300 0.161 0.000 0.967 117 D CA 0.638 54.688 54.000 0.084 0.000 0.896 117 D CB -0.125 40.700 40.800 0.041 0.000 1.028 117 D HN 0.203 nan 8.370 nan 0.000 0.493 118 W N 1.099 122.387 121.300 -0.020 0.000 2.644 118 W HA 0.235 4.895 4.660 0.001 0.000 0.279 118 W C 1.770 178.298 176.519 0.015 0.000 1.164 118 W CA 0.375 57.723 57.345 0.006 0.000 1.457 118 W CB -0.192 29.285 29.460 0.030 0.000 1.087 118 W HN -0.215 nan 8.180 nan 0.000 0.573 119 L N 0.466 121.688 121.223 -0.001 0.000 2.179 119 L HA -0.026 4.314 4.340 0.001 0.000 0.208 119 L C 0.701 177.600 176.870 0.048 0.000 1.096 119 L CA 1.106 55.862 54.840 -0.140 0.000 0.779 119 L CB -0.704 41.255 42.059 -0.167 0.000 0.922 119 L HN 0.047 nan 8.230 nan 0.000 0.443 120 Q N 0.772 120.588 119.800 0.026 0.000 2.454 120 Q HA -0.170 4.170 4.340 0.001 0.000 0.307 120 Q C -0.970 175.021 176.000 -0.014 0.000 1.430 120 Q CA 0.252 56.056 55.803 0.002 0.000 0.786 120 Q CB -0.984 27.743 28.738 -0.019 0.000 1.115 120 Q HN 0.241 nan 8.270 nan 0.000 0.389 121 I N 0.881 121.443 120.570 -0.014 0.000 2.465 121 I HA 0.480 4.651 4.170 0.001 0.000 0.291 121 I C 0.435 176.419 176.117 -0.222 0.000 1.014 121 I CA -0.077 61.192 61.300 -0.051 0.000 1.093 121 I CB 1.878 39.920 38.000 0.069 0.000 1.267 121 I HN 0.247 nan 8.210 nan 0.000 0.431 122 E N 2.360 122.356 120.200 -0.341 0.000 2.446 122 E HA 0.831 5.181 4.350 0.001 0.000 0.276 122 E C -0.865 175.475 176.600 -0.435 0.000 0.969 122 E CA -1.038 54.923 56.400 -0.732 0.000 0.800 122 E CB 3.424 32.819 29.700 -0.508 0.000 1.341 122 E HN 0.806 nan 8.360 nan 0.000 0.460 123 G N 1.481 110.035 108.800 -0.410 0.000 2.404 123 G HA2 0.278 4.238 3.960 0.001 0.000 0.298 123 G HA3 0.278 4.238 3.960 0.001 0.000 0.298 123 G C -3.063 171.848 174.900 0.018 0.000 1.577 123 G CA -0.887 44.148 45.100 -0.109 0.000 0.847 123 G HN 0.276 nan 8.290 nan 0.000 0.598 124 P HA 0.473 nan 4.420 nan 0.000 0.271 124 P C -0.550 176.859 177.300 0.182 0.000 1.216 124 P CA -0.222 62.946 63.100 0.114 0.000 0.776 124 P CB 1.720 33.472 31.700 0.088 0.000 0.881 125 V N 2.120 122.160 119.914 0.210 0.000 2.531 125 V HA 0.292 4.413 4.120 0.001 0.000 0.301 125 V C 0.968 177.175 176.094 0.188 0.000 1.034 125 V CA -0.281 62.162 62.300 0.238 0.000 0.865 125 V CB 1.526 33.511 31.823 0.270 0.000 0.995 125 V HN 0.844 nan 8.190 nan 0.000 0.424 126 S N 5.082 120.906 115.700 0.206 0.000 2.337 126 S HA 0.659 5.130 4.470 0.001 0.000 0.258 126 S C -0.289 174.338 174.600 0.045 0.000 1.178 126 S CA -0.453 57.825 58.200 0.129 0.000 1.023 126 S CB 1.079 64.347 63.200 0.113 0.000 1.136 126 S HN 0.816 nan 8.310 nan 0.000 0.458 127 K N -0.336 120.013 120.400 -0.084 0.000 2.508 127 K HA 0.632 4.953 4.320 0.001 0.000 0.260 127 K C -3.441 172.867 176.600 -0.486 0.000 0.949 127 K CA -2.168 53.886 56.287 -0.389 0.000 0.834 127 K CB 1.129 33.467 32.500 -0.271 0.000 1.365 127 K HN 0.297 nan 8.250 nan 0.000 0.437 128 P HA 0.105 nan 4.420 nan 0.000 0.271 128 P C 0.058 177.197 177.300 -0.267 0.000 1.218 128 P CA -0.161 62.617 63.100 -0.537 0.000 0.780 128 P CB 0.728 31.885 31.700 -0.905 0.000 0.901 129 E N 0.110 120.246 120.200 -0.107 0.000 2.086 129 E HA -0.121 4.230 4.350 0.001 0.000 0.200 129 E C 0.053 176.642 176.600 -0.019 0.000 1.012 129 E CA 1.211 57.589 56.400 -0.038 0.000 0.812 129 E CB -0.077 29.630 29.700 0.012 0.000 0.743 129 E HN 0.165 nan 8.360 nan 0.000 0.453 130 V N 1.865 121.795 119.914 0.026 0.000 2.349 130 V HA 0.158 4.279 4.120 0.001 0.000 0.284 130 V C -0.767 175.431 176.094 0.174 0.000 1.014 130 V CA -0.410 61.965 62.300 0.126 0.000 0.826 130 V CB 1.411 33.354 31.823 0.200 0.000 1.009 130 V HN 0.076 nan 8.190 nan 0.000 0.431 131 E N 3.350 123.571 120.200 0.034 0.000 2.197 131 E HA 0.308 4.659 4.350 0.001 0.000 0.281 131 E C -0.261 176.269 176.600 -0.117 0.000 0.995 131 E CA -0.696 55.687 56.400 -0.029 0.000 0.808 131 E CB 1.205 30.823 29.700 -0.136 0.000 1.093 131 E HN 0.636 nan 8.360 nan 0.000 0.394 132 H N 4.434 123.194 119.070 -0.517 0.000 3.034 132 H HA -0.004 4.553 4.556 0.002 0.000 0.324 132 H C -1.835 173.340 175.328 -0.256 0.000 1.015 132 H CA -1.313 54.301 56.048 -0.724 0.000 1.429 132 H CB 1.012 30.195 29.762 -0.964 0.000 1.429 132 H HN 0.332 nan 8.280 nan 0.000 0.585 133 P HA -0.096 nan 4.420 nan 0.000 0.222 133 P C 0.790 178.129 177.300 0.065 0.000 1.147 133 P CA 1.587 64.621 63.100 -0.111 0.000 0.790 133 P CB 0.135 31.729 31.700 -0.175 0.000 0.780 134 K N -1.584 118.984 120.400 0.279 0.000 2.387 134 K HA 0.174 4.495 4.320 0.001 0.000 0.198 134 K C 0.438 177.102 176.600 0.106 0.000 1.022 134 K CA 0.014 56.401 56.287 0.168 0.000 1.128 134 K CB 0.370 32.960 32.500 0.150 0.000 0.853 134 K HN -0.150 nan 8.250 nan 0.000 0.523 135 R N 1.781 122.345 120.500 0.107 0.000 2.648 135 R HA 0.228 4.568 4.340 0.001 0.000 0.341 135 R C -0.763 175.592 176.300 0.093 0.000 1.154 135 R CA -0.333 55.802 56.100 0.058 0.000 1.228 135 R CB 0.404 30.674 30.300 -0.049 0.000 1.311 135 R HN 0.118 nan 8.270 nan 0.000 0.659 136 R N 0.787 121.315 120.500 0.046 0.000 2.543 136 R HA 0.256 4.597 4.340 0.001 0.000 0.277 136 R C 0.409 176.694 176.300 -0.025 0.000 1.074 136 R CA -0.199 55.890 56.100 -0.018 0.000 1.076 136 R CB 0.951 31.237 30.300 -0.023 0.000 0.993 136 R HN 0.014 nan 8.270 nan 0.000 0.459 137 I N 3.901 124.400 120.570 -0.118 0.000 2.371 137 I HA 0.121 4.291 4.170 0.001 0.000 0.290 137 I C 1.299 177.381 176.117 -0.059 0.000 1.028 137 I CA 0.357 61.594 61.300 -0.105 0.000 1.345 137 I CB 1.038 38.865 38.000 -0.288 0.000 1.407 137 I HN 0.557 nan 8.210 nan 0.000 0.501 138 R N 3.333 123.828 120.500 -0.009 0.000 2.572 138 R HA 0.293 4.634 4.340 0.001 0.000 0.370 138 R C 1.049 177.356 176.300 0.013 0.000 1.005 138 R CA 0.226 56.330 56.100 0.006 0.000 1.146 138 R CB 0.948 31.258 30.300 0.016 0.000 1.390 138 R HN 0.988 nan 8.270 nan 0.000 0.553 139 G N 1.505 110.298 108.800 -0.012 0.000 2.583 139 G HA2 -0.381 3.580 3.960 0.001 0.000 0.292 139 G HA3 -0.381 3.580 3.960 0.001 0.000 0.292 139 G C 0.315 175.035 174.900 -0.299 0.000 1.203 139 G CA 0.403 45.449 45.100 -0.090 0.000 0.987 139 G HN 0.258 nan 8.290 nan 0.000 0.554 140 F N 2.413 122.400 119.950 0.062 0.000 2.804 140 F HA 0.307 4.834 4.527 0.001 0.000 0.303 140 F C 2.387 178.212 175.800 0.042 0.000 1.154 140 F CA 1.344 59.374 58.000 0.051 0.000 1.401 140 F CB 0.341 39.365 39.000 0.041 0.000 1.106 140 F HN 0.463 nan 8.300 nan 0.000 0.568 141 E N -1.369 118.881 120.200 0.083 0.000 2.476 141 E HA 0.034 4.385 4.350 0.001 0.000 0.199 141 E C 0.529 177.141 176.600 0.021 0.000 1.021 141 E CA -0.158 56.276 56.400 0.058 0.000 0.907 141 E CB 0.133 29.867 29.700 0.057 0.000 0.974 141 E HN 0.169 nan 8.360 nan 0.000 0.489 142 C N 3.828 123.127 119.300 -0.002 0.000 2.106 142 C HA -0.057 4.403 4.460 0.001 0.000 0.402 142 C C -0.639 174.340 174.990 -0.018 0.000 1.548 142 C CA -1.002 58.016 59.018 0.001 0.000 1.432 142 C CB 0.302 28.047 27.740 0.008 0.000 2.584 142 C HN 0.335 nan 8.230 nan 0.000 0.604 143 P HA -0.036 nan 4.420 nan 0.000 0.224 143 P C 0.205 177.440 177.300 -0.108 0.000 1.157 143 P CA 0.927 63.994 63.100 -0.055 0.000 0.799 143 P CB 0.058 31.729 31.700 -0.048 0.000 0.809 144 Q N 0.461 120.139 119.800 -0.203 0.000 2.364 144 Q HA 0.269 4.610 4.340 0.001 0.000 0.267 144 Q C 0.280 176.153 176.000 -0.212 0.000 0.999 144 Q CA 0.308 55.879 55.803 -0.387 0.000 0.886 144 Q CB 0.300 28.422 28.738 -1.027 0.000 1.243 144 Q HN -0.033 nan 8.270 nan 0.000 0.415 145 S N 1.930 117.529 115.700 -0.168 0.000 2.442 145 S HA 0.253 4.724 4.470 0.001 0.000 0.297 145 S C -0.711 173.893 174.600 0.007 0.000 1.131 145 S CA -0.827 57.350 58.200 -0.038 0.000 1.092 145 S CB 0.832 64.030 63.200 -0.004 0.000 0.998 145 S HN 0.535 nan 8.310 nan 0.000 0.478 146 E N 3.888 124.152 120.200 0.108 0.000 2.257 146 E HA 0.215 4.565 4.350 0.001 0.000 0.278 146 E C 0.840 177.483 176.600 0.071 0.000 1.049 146 E CA -0.152 56.337 56.400 0.148 0.000 0.876 146 E CB 0.664 30.463 29.700 0.164 0.000 1.035 146 E HN 0.467 nan 8.360 nan 0.000 0.419 147 V N 3.697 123.633 119.914 0.037 0.000 2.295 147 V HA -0.275 3.845 4.120 0.001 0.000 0.246 147 V C 1.993 178.042 176.094 -0.076 0.000 1.049 147 V CA 2.112 64.401 62.300 -0.019 0.000 1.024 147 V CB -0.545 31.263 31.823 -0.024 0.000 0.648 147 V HN 0.712 nan 8.190 nan 0.000 0.447 148 S N 0.526 116.193 115.700 -0.055 0.000 2.359 148 S HA -0.205 4.265 4.470 0.001 0.000 0.223 148 S C 2.037 176.611 174.600 -0.044 0.000 1.039 148 S CA 1.714 59.854 58.200 -0.101 0.000 1.042 148 S CB -0.836 62.379 63.200 0.024 0.000 0.915 148 S HN 0.716 nan 8.310 nan 0.000 0.439 149 G N 0.757 109.618 108.800 0.102 0.000 2.422 149 G HA2 0.036 3.996 3.960 0.001 0.000 0.218 149 G HA3 0.036 3.996 3.960 0.001 0.000 0.218 149 G C 1.524 176.481 174.900 0.095 0.000 1.140 149 G CA 0.845 46.072 45.100 0.211 0.000 0.775 149 G HN 0.577 nan 8.290 nan 0.000 0.545 150 A N 0.990 123.816 122.820 0.009 0.000 1.933 150 A HA -0.000 4.321 4.320 0.001 0.000 0.218 150 A C 2.452 179.881 177.584 -0.257 0.000 1.175 150 A CA 1.554 53.526 52.037 -0.109 0.000 0.628 150 A CB -0.322 18.696 19.000 0.030 0.000 0.814 150 A HN 0.372 nan 8.150 nan 0.000 0.444 151 R N -2.032 118.322 120.500 -0.243 0.000 2.073 151 R HA -0.029 4.312 4.340 0.001 0.000 0.229 151 R C 2.026 178.140 176.300 -0.309 0.000 1.120 151 R CA 1.468 57.382 56.100 -0.311 0.000 0.967 151 R CB -0.470 29.486 30.300 -0.574 0.000 0.862 151 R HN 0.587 nan 8.270 nan 0.000 0.436 152 F N -0.035 119.550 119.950 -0.608 0.000 2.113 152 F HA -0.150 4.378 4.527 0.001 0.000 0.297 152 F C 1.566 176.995 175.800 -0.618 0.000 1.103 152 F CA 1.315 58.918 58.000 -0.661 0.000 1.248 152 F CB -0.247 38.106 39.000 -1.078 0.000 0.999 152 F HN -0.028 nan 8.300 nan 0.000 0.475 153 W N -0.300 120.876 121.300 -0.206 0.000 2.467 153 W HA -0.076 4.585 4.660 0.001 0.000 0.275 153 W C 2.952 179.109 176.519 -0.605 0.000 1.239 153 W CA 0.964 58.093 57.345 -0.360 0.000 1.266 153 W CB -0.672 28.679 29.460 -0.182 0.000 1.112 153 W HN 0.019 nan 8.180 nan 0.000 0.576 154 S N 0.684 116.120 115.700 -0.441 0.000 2.382 154 S HA -0.199 4.271 4.470 0.001 0.000 0.228 154 S C 1.875 176.265 174.600 -0.350 0.000 1.027 154 S CA 1.518 59.541 58.200 -0.295 0.000 0.991 154 S CB -0.462 62.633 63.200 -0.176 0.000 0.823 154 S HN 0.230 nan 8.310 nan 0.000 0.469 155 L N 0.524 121.485 121.223 -0.435 0.000 1.994 155 L HA 0.065 4.406 4.340 0.001 0.000 0.208 155 L C 1.862 178.321 176.870 -0.685 0.000 1.071 155 L CA 2.083 56.586 54.840 -0.561 0.000 0.745 155 L CB -0.931 40.696 42.059 -0.721 0.000 0.892 155 L HN 0.330 nan 8.230 nan 0.000 0.431 156 F N 0.259 119.853 119.950 -0.593 0.000 2.234 156 F HA -0.097 4.431 4.527 0.001 0.000 0.299 156 F C 2.546 178.072 175.800 -0.457 0.000 1.087 156 F CA 1.580 59.255 58.000 -0.541 0.000 1.340 156 F CB -0.693 37.786 39.000 -0.868 0.000 1.031 156 F HN 0.110 nan 8.300 nan 0.000 0.500 157 K N -0.221 119.761 120.400 -0.697 0.000 2.152 157 K HA -0.168 4.153 4.320 0.001 0.000 0.206 157 K C 2.179 178.604 176.600 -0.292 0.000 1.048 157 K CA 1.631 57.391 56.287 -0.879 0.000 0.933 157 K CB -0.161 31.710 32.500 -1.048 0.000 0.721 157 K HN 0.138 nan 8.250 nan 0.000 0.447 158 S N 0.230 115.782 115.700 -0.245 0.000 2.387 158 S HA -0.001 4.470 4.470 0.001 0.000 0.221 158 S C 1.564 176.112 174.600 -0.087 0.000 1.041 158 S CA 0.180 58.296 58.200 -0.141 0.000 0.959 158 S CB -0.132 62.974 63.200 -0.156 0.000 0.843 158 S HN 0.155 nan 8.310 nan 0.000 0.488 159 L N 1.265 122.419 121.223 -0.115 0.000 2.021 159 L HA -0.138 4.202 4.340 0.001 0.000 0.215 159 L C 1.886 178.800 176.870 0.074 0.000 1.074 159 L CA 1.808 56.628 54.840 -0.033 0.000 0.760 159 L CB -0.815 41.220 42.059 -0.040 0.000 0.889 159 L HN 0.405 nan 8.230 nan 0.000 0.433 160 C N -2.197 117.193 119.300 0.151 0.000 3.392 160 C HA 0.547 5.007 4.460 0.001 0.000 0.301 160 C C 2.013 177.170 174.990 0.279 0.000 1.354 160 C CA -0.203 58.967 59.018 0.252 0.000 1.732 160 C CB -0.406 27.575 27.740 0.403 0.000 2.269 160 C HN 0.790 nan 8.230 nan 0.000 0.673 161 G N 0.904 109.861 108.800 0.262 0.000 3.781 161 G HA2 -0.261 3.699 3.960 0.001 0.000 0.224 161 G HA3 -0.261 3.699 3.960 0.001 0.000 0.224 161 G C 0.101 175.335 174.900 0.557 0.000 1.335 161 G CA 1.042 46.339 45.100 0.327 0.000 1.052 161 G HN 0.484 nan 8.290 nan 0.000 0.598 162 Q N 0.598 120.661 119.800 0.439 0.000 2.356 162 Q HA 0.466 4.806 4.340 0.001 0.000 0.270 162 Q C -1.642 174.434 176.000 0.128 0.000 1.058 162 Q CA -1.761 54.185 55.803 0.238 0.000 0.802 162 Q CB 2.312 31.135 28.738 0.142 0.000 1.303 162 Q HN 0.237 nan 8.270 nan 0.000 0.444 163 P HA -0.179 nan 4.420 nan 0.000 0.215 163 P C 0.452 177.890 177.300 0.231 0.000 1.153 163 P CA 1.293 64.208 63.100 -0.309 0.000 0.853 163 P CB 0.541 31.848 31.700 -0.656 0.000 0.788 164 E N -0.720 119.618 120.200 0.229 0.000 2.208 164 E HA -0.181 4.170 4.350 0.001 0.000 0.202 164 E C 1.993 178.716 176.600 0.204 0.000 1.014 164 E CA 2.025 58.570 56.400 0.241 0.000 0.819 164 E CB -1.389 28.386 29.700 0.125 0.000 0.735 164 E HN 0.279 nan 8.360 nan 0.000 0.469 165 T N -0.063 114.610 114.554 0.198 0.000 2.812 165 T HA -0.085 4.265 4.350 0.001 0.000 0.264 165 T C 1.400 176.219 174.700 0.199 0.000 1.042 165 T CA 0.941 63.151 62.100 0.182 0.000 1.140 165 T CB -0.353 68.636 68.868 0.202 0.000 0.870 165 T HN 0.197 nan 8.240 nan 0.000 0.445 166 F N 1.390 121.408 119.950 0.114 0.000 2.102 166 F HA -0.002 4.526 4.527 0.001 0.000 0.298 166 F C 1.220 176.980 175.800 -0.068 0.000 1.105 166 F CA 1.126 59.114 58.000 -0.020 0.000 1.239 166 F CB -0.455 38.458 39.000 -0.145 0.000 0.991 166 F HN 0.142 nan 8.300 nan 0.000 0.474 167 F N 0.342 120.308 119.950 0.026 0.000 2.732 167 F HA 0.183 4.711 4.527 0.001 0.000 0.303 167 F C 2.008 177.758 175.800 -0.084 0.000 1.110 167 F CA 0.017 57.984 58.000 -0.055 0.000 1.355 167 F CB -0.666 38.452 39.000 0.196 0.000 1.081 167 F HN -0.114 nan 8.300 nan 0.000 0.565 168 K N 0.021 120.423 120.400 0.003 0.000 2.001 168 K HA -0.203 4.118 4.320 0.001 0.000 0.214 168 K C 1.296 177.632 176.600 -0.439 0.000 1.050 168 K CA 1.771 57.919 56.287 -0.232 0.000 0.934 168 K CB -0.085 32.230 32.500 -0.309 0.000 0.718 168 K HN 0.303 nan 8.250 nan 0.000 0.443 169 H N -2.065 116.988 119.070 -0.028 0.000 2.893 169 H HA 0.207 4.764 4.556 0.001 0.000 0.270 169 H C 0.003 175.283 175.328 -0.080 0.000 1.095 169 H CA -0.277 55.744 56.048 -0.044 0.000 1.186 169 H CB 0.230 29.968 29.762 -0.040 0.000 1.562 169 H HN 0.125 nan 8.280 nan 0.000 0.536 170 C N 0.677 119.913 119.300 -0.106 0.000 2.486 170 C HA 0.625 5.085 4.460 0.001 0.000 0.348 170 C C -0.012 175.052 174.990 0.124 0.000 1.203 170 C CA -0.601 58.324 59.018 -0.156 0.000 1.911 170 C CB 1.577 28.913 27.740 -0.673 0.000 2.340 170 C HN 0.319 nan 8.230 nan 0.000 0.511 171 F N -0.036 119.964 119.950 0.083 0.000 2.754 171 F HA 0.828 5.355 4.527 0.001 0.000 0.320 171 F C -1.175 174.935 175.800 0.518 0.000 1.156 171 F CA -0.789 57.416 58.000 0.342 0.000 0.950 171 F CB 1.333 40.439 39.000 0.177 0.000 1.388 171 F HN 0.350 nan 8.300 nan 0.000 0.485 172 V N 1.835 121.723 119.914 -0.042 0.000 2.888 172 V HA 0.579 4.700 4.120 0.001 0.000 0.309 172 V C -1.622 174.617 176.094 0.241 0.000 1.114 172 V CA -0.637 61.833 62.300 0.284 0.000 0.940 172 V CB 1.947 34.020 31.823 0.417 0.000 1.021 172 V HN 0.959 nan 8.190 nan 0.000 0.426 173 H N 2.403 121.644 119.070 0.285 0.000 3.037 173 H HA 0.535 5.092 4.556 0.001 0.000 0.336 173 H C -1.401 174.110 175.328 0.305 0.000 1.323 173 H CA -0.502 55.759 56.048 0.356 0.000 1.159 173 H CB 1.784 31.855 29.762 0.514 0.000 1.882 173 H HN 0.603 nan 8.280 nan 0.000 0.535 174 N N 0.808 119.357 118.700 -0.253 0.000 2.430 174 N HA 0.101 4.842 4.740 0.001 0.000 0.298 174 N C 0.694 176.032 175.510 -0.286 0.000 1.130 174 N CA -0.497 52.440 53.050 -0.187 0.000 0.894 174 N CB 1.274 39.656 38.487 -0.175 0.000 1.209 174 N HN 0.737 nan 8.380 nan 0.000 0.503 175 H N 0.433 119.486 119.070 -0.028 0.000 2.357 175 H HA -0.026 4.531 4.556 0.001 0.000 0.301 175 H C -0.101 175.256 175.328 0.047 0.000 1.082 175 H CA 1.064 57.162 56.048 0.083 0.000 1.342 175 H CB 0.471 30.351 29.762 0.197 0.000 1.389 175 H HN 0.398 nan 8.280 nan 0.000 0.511 176 C N 2.603 121.898 119.300 -0.009 0.000 2.431 176 C HA 0.357 4.818 4.460 0.001 0.000 0.321 176 C C -1.686 173.260 174.990 -0.072 0.000 1.202 176 C CA -1.622 57.380 59.018 -0.026 0.000 1.398 176 C CB 1.523 29.333 27.740 0.117 0.000 2.047 176 C HN 0.277 nan 8.230 nan 0.000 0.465 177 P HA 0.131 nan 4.420 nan 0.000 0.255 177 P C 0.038 177.238 177.300 -0.166 0.000 1.248 177 P CA 0.440 63.466 63.100 -0.123 0.000 0.807 177 P CB 0.151 31.791 31.700 -0.099 0.000 1.150 178 L N 0.543 121.639 121.223 -0.211 0.000 2.399 178 L HA 0.450 4.791 4.340 0.001 0.000 0.266 178 L C 0.758 177.239 176.870 -0.649 0.000 1.114 178 L CA -0.925 53.649 54.840 -0.443 0.000 0.804 178 L CB 1.193 42.848 42.059 -0.673 0.000 1.146 178 L HN -0.117 nan 8.230 nan 0.000 0.451 179 I N 0.269 120.417 120.570 -0.703 0.000 2.689 179 I HA 0.490 4.660 4.170 0.001 0.000 0.299 179 I C -1.511 174.076 176.117 -0.884 0.000 1.059 179 I CA -0.477 60.407 61.300 -0.694 0.000 1.055 179 I CB 2.078 39.856 38.000 -0.371 0.000 1.243 179 I HN 0.290 nan 8.210 nan 0.000 0.425 180 F N 6.558 126.327 119.950 -0.302 0.000 2.493 180 F HA 0.595 5.122 4.527 0.001 0.000 0.329 180 F C -0.219 175.407 175.800 -0.289 0.000 1.126 180 F CA -0.523 57.296 58.000 -0.302 0.000 0.937 180 F CB 1.889 40.708 39.000 -0.302 0.000 1.146 180 F HN 0.271 nan 8.300 nan 0.000 0.442 181 M N 2.561 122.103 119.600 -0.097 0.000 2.762 181 M HA 0.443 4.924 4.480 0.001 0.000 0.306 181 M C -0.255 176.060 176.300 0.025 0.000 1.223 181 M CA -0.808 54.436 55.300 -0.095 0.000 0.896 181 M CB 1.485 33.954 32.600 -0.218 0.000 1.684 181 M HN 0.625 nan 8.290 nan 0.000 0.491 182 N N -0.410 118.256 118.700 -0.056 0.000 2.502 182 N HA 0.221 4.962 4.740 0.001 0.000 0.280 182 N C 0.451 175.938 175.510 -0.038 0.000 1.223 182 N CA -0.398 52.632 53.050 -0.034 0.000 0.966 182 N CB 0.173 38.601 38.487 -0.097 0.000 1.203 182 N HN 0.844 nan 8.380 nan 0.000 0.565 183 H N -1.185 117.970 119.070 0.142 0.000 2.357 183 H HA -0.142 4.414 4.556 0.001 0.000 0.296 183 H C 1.564 177.067 175.328 0.292 0.000 1.108 183 H CA 2.472 58.664 56.048 0.240 0.000 1.273 183 H CB -0.761 29.080 29.762 0.131 0.000 1.367 183 H HN 0.584 nan 8.280 nan 0.000 0.498 184 S N -0.411 114.884 115.700 -0.676 0.000 2.555 184 S HA 0.087 4.558 4.470 0.001 0.000 0.230 184 S C 1.996 176.354 174.600 -0.403 0.000 0.978 184 S CA 0.517 58.531 58.200 -0.310 0.000 0.934 184 S CB -0.792 62.159 63.200 -0.415 0.000 0.766 184 S HN 1.117 nan 8.310 nan 0.000 0.533 185 G N 1.476 109.888 108.800 -0.646 0.000 2.159 185 G HA2 -0.340 3.621 3.960 0.001 0.000 0.256 185 G HA3 -0.340 3.621 3.960 0.001 0.000 0.256 185 G C -0.025 174.587 174.900 -0.481 0.000 0.977 185 G CA 0.350 44.894 45.100 -0.927 0.000 0.652 185 G HN 1.020 nan 8.290 nan 0.000 0.531 186 K N 0.341 120.535 120.400 -0.344 0.000 2.355 186 K HA 0.353 4.674 4.320 0.001 0.000 0.270 186 K C 0.330 176.799 176.600 -0.218 0.000 1.003 186 K CA -0.138 56.006 56.287 -0.238 0.000 0.957 186 K CB 0.418 32.810 32.500 -0.181 0.000 0.939 186 K HN 0.123 nan 8.250 nan 0.000 0.482 187 N N 3.064 121.645 118.700 -0.199 0.000 2.497 187 N HA 0.114 4.855 4.740 0.001 0.000 0.268 187 N C -1.280 174.148 175.510 -0.138 0.000 1.171 187 N CA -0.211 52.728 53.050 -0.186 0.000 0.948 187 N CB 0.327 38.697 38.487 -0.195 0.000 1.069 187 N HN 0.522 nan 8.380 nan 0.000 0.460 188 L N 2.742 123.906 121.223 -0.099 0.000 2.287 188 L HA 0.389 4.730 4.340 0.001 0.000 0.287 188 L C 0.733 177.561 176.870 -0.070 0.000 1.022 188 L CA -0.919 53.866 54.840 -0.092 0.000 0.814 188 L CB 1.289 43.291 42.059 -0.096 0.000 1.217 188 L HN 0.603 nan 8.230 nan 0.000 0.420 189 T N -0.313 114.164 114.554 -0.129 0.000 2.788 189 T HA 0.231 4.581 4.350 0.001 0.000 0.287 189 T C -1.913 172.665 174.700 -0.204 0.000 1.007 189 T CA -1.603 60.402 62.100 -0.158 0.000 1.005 189 T CB 0.829 69.548 68.868 -0.247 0.000 1.012 189 T HN 0.307 nan 8.240 nan 0.000 0.530 190 P HA -0.037 nan 4.420 nan 0.000 0.218 190 P C 1.485 178.639 177.300 -0.245 0.000 1.148 190 P CA 0.969 63.932 63.100 -0.229 0.000 0.822 190 P CB -0.297 31.331 31.700 -0.119 0.000 0.784 191 T N -0.642 113.707 114.554 -0.342 0.000 2.867 191 T HA -0.100 4.250 4.350 0.001 0.000 0.268 191 T C 0.982 175.596 174.700 -0.143 0.000 1.057 191 T CA 1.313 63.284 62.100 -0.215 0.000 1.136 191 T CB -0.845 67.882 68.868 -0.235 0.000 0.874 191 T HN 0.189 nan 8.240 nan 0.000 0.466 192 D N 1.029 121.332 120.400 -0.162 0.000 2.378 192 D HA 0.092 4.732 4.640 0.001 0.000 0.227 192 D C 0.512 176.735 176.300 -0.129 0.000 1.012 192 D CA 0.260 54.184 54.000 -0.126 0.000 0.905 192 D CB -0.199 40.529 40.800 -0.120 0.000 0.895 192 D HN 0.384 nan 8.370 nan 0.000 0.532 193 L N 0.912 122.042 121.223 -0.155 0.000 2.421 193 L HA 0.289 4.630 4.340 0.001 0.000 0.263 193 L C -2.003 174.817 176.870 -0.083 0.000 1.122 193 L CA -1.964 52.778 54.840 -0.163 0.000 0.804 193 L CB 0.549 42.459 42.059 -0.249 0.000 1.150 193 L HN -0.330 nan 8.230 nan 0.000 0.457 194 P HA 0.008 nan 4.420 nan 0.000 0.266 194 P C 0.223 177.511 177.300 -0.020 0.000 1.195 194 P CA -0.072 63.010 63.100 -0.029 0.000 0.768 194 P CB 0.588 32.276 31.700 -0.019 0.000 0.838 195 K N 2.745 123.140 120.400 -0.008 0.000 2.090 195 K HA -0.326 3.995 4.320 0.001 0.000 0.218 195 K C 1.812 178.416 176.600 0.008 0.000 1.055 195 K CA 2.413 58.703 56.287 0.005 0.000 0.941 195 K CB -0.647 31.858 32.500 0.008 0.000 0.722 195 K HN 0.539 nan 8.250 nan 0.000 0.458 196 A N 0.447 123.268 122.820 0.001 0.000 1.930 196 A HA -0.194 4.127 4.320 0.001 0.000 0.217 196 A C 1.937 179.519 177.584 -0.002 0.000 1.175 196 A CA 1.473 53.508 52.037 -0.002 0.000 0.627 196 A CB -0.362 18.632 19.000 -0.012 0.000 0.815 196 A HN 0.465 nan 8.150 nan 0.000 0.443 197 Q N -1.060 118.742 119.800 0.004 0.000 2.172 197 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 197 Q C 2.308 178.356 176.000 0.079 0.000 0.964 197 Q CA 1.318 57.139 55.803 0.031 0.000 0.855 197 Q CB -0.150 28.641 28.738 0.088 0.000 0.918 197 Q HN 0.723 nan 8.270 nan 0.000 0.444 198 R N 0.792 121.316 120.500 0.040 0.000 2.090 198 R HA -0.130 4.211 4.340 0.001 0.000 0.228 198 R C 1.210 177.564 176.300 0.090 0.000 1.110 198 R CA 1.444 57.573 56.100 0.049 0.000 0.973 198 R CB 0.155 30.466 30.300 0.018 0.000 0.869 198 R HN 0.142 nan 8.270 nan 0.000 0.440 199 D N -0.350 120.091 120.400 0.067 0.000 2.183 199 D HA -0.075 4.566 4.640 0.001 0.000 0.203 199 D C 1.618 177.961 176.300 0.071 0.000 0.969 199 D CA 1.469 55.511 54.000 0.070 0.000 0.842 199 D CB -0.110 40.717 40.800 0.046 0.000 0.957 199 D HN 0.252 nan 8.370 nan 0.000 0.484 200 T N 1.468 116.055 114.554 0.055 0.000 2.701 200 T HA -0.138 4.213 4.350 0.001 0.000 0.263 200 T C 1.982 176.732 174.700 0.082 0.000 1.040 200 T CA 0.627 62.752 62.100 0.042 0.000 1.147 200 T CB -0.417 68.447 68.868 -0.006 0.000 0.865 200 T HN 0.045 nan 8.240 nan 0.000 0.426 201 L N 1.033 122.337 121.223 0.134 0.000 2.012 201 L HA 0.004 4.345 4.340 0.001 0.000 0.210 201 L C 2.150 179.126 176.870 0.176 0.000 1.073 201 L CA 1.689 56.647 54.840 0.198 0.000 0.748 201 L CB -0.724 41.509 42.059 0.291 0.000 0.891 201 L HN 0.247 nan 8.230 nan 0.000 0.431 202 L N -1.028 120.310 121.223 0.192 0.000 2.291 202 L HA -0.130 4.211 4.340 0.001 0.000 0.214 202 L C 2.363 179.353 176.870 0.199 0.000 1.120 202 L CA 0.989 55.980 54.840 0.253 0.000 0.799 202 L CB -0.367 41.863 42.059 0.285 0.000 0.925 202 L HN 0.422 nan 8.230 nan 0.000 0.446 203 E N -0.031 120.248 120.200 0.131 0.000 2.140 203 E HA -0.069 4.282 4.350 0.001 0.000 0.191 203 E C 2.222 178.872 176.600 0.083 0.000 0.973 203 E CA 0.398 56.858 56.400 0.100 0.000 0.829 203 E CB 0.197 29.939 29.700 0.070 0.000 0.781 203 E HN 0.389 nan 8.360 nan 0.000 0.466 204 I N 0.631 121.246 120.570 0.075 0.000 2.454 204 I HA -0.315 3.856 4.170 0.001 0.000 0.254 204 I C 2.042 178.180 176.117 0.035 0.000 1.156 204 I CA 0.683 62.016 61.300 0.056 0.000 1.433 204 I CB 0.004 38.041 38.000 0.062 0.000 1.082 204 I HN 0.256 nan 8.210 nan 0.000 0.432 205 C N 0.116 119.429 119.300 0.022 0.000 2.522 205 C HA -0.083 4.378 4.460 0.001 0.000 0.280 205 C C 2.308 177.208 174.990 -0.149 0.000 1.303 205 C CA 0.105 59.038 59.018 -0.141 0.000 1.709 205 C CB -0.874 26.634 27.740 -0.388 0.000 2.071 205 C HN 0.512 nan 8.230 nan 0.000 0.492 206 D N 1.096 121.569 120.400 0.121 0.000 2.412 206 D HA -0.266 4.375 4.640 0.001 0.000 0.191 206 D C 1.679 178.047 176.300 0.113 0.000 1.019 206 D CA 1.920 56.041 54.000 0.203 0.000 0.866 206 D CB -0.835 40.072 40.800 0.178 0.000 0.966 206 D HN 0.632 nan 8.370 nan 0.000 0.459 207 E N 0.423 120.667 120.200 0.074 0.000 2.028 207 E HA -0.307 4.044 4.350 0.001 0.000 0.217 207 E C 2.065 178.694 176.600 0.049 0.000 1.039 207 E CA 1.709 58.139 56.400 0.051 0.000 0.882 207 E CB -0.282 29.440 29.700 0.036 0.000 0.794 207 E HN 0.216 nan 8.360 nan 0.000 0.488 208 A N 0.796 123.637 122.820 0.034 0.000 1.916 208 A HA -0.316 4.005 4.320 0.001 0.000 0.224 208 A C 2.203 179.831 177.584 0.073 0.000 1.366 208 A CA 2.429 54.485 52.037 0.033 0.000 0.692 208 A CB -1.320 17.694 19.000 0.022 0.000 0.841 208 A HN 0.455 nan 8.150 nan 0.000 0.480 209 L N -0.145 121.144 121.223 0.111 0.000 1.990 209 L HA -0.237 4.104 4.340 0.001 0.000 0.213 209 L C 2.624 179.579 176.870 0.142 0.000 1.072 209 L CA 2.495 57.447 54.840 0.186 0.000 0.755 209 L CB -1.069 41.148 42.059 0.264 0.000 0.889 209 L HN 0.578 nan 8.230 nan 0.000 0.432 210 C N -0.506 118.860 119.300 0.110 0.000 2.393 210 C HA -0.230 4.231 4.460 0.001 0.000 0.276 210 C C 2.687 177.718 174.990 0.068 0.000 1.215 210 C CA 1.226 60.294 59.018 0.082 0.000 1.743 210 C CB -1.251 26.528 27.740 0.065 0.000 2.044 210 C HN 0.637 nan 8.230 nan 0.000 0.464 211 Q N 0.701 120.533 119.800 0.053 0.000 2.124 211 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 211 Q C 2.475 178.502 176.000 0.045 0.000 0.977 211 Q CA 1.730 57.555 55.803 0.036 0.000 0.850 211 Q CB -0.375 28.372 28.738 0.015 0.000 0.901 211 Q HN 0.787 nan 8.270 nan 0.000 0.429 212 A N 0.450 123.303 122.820 0.054 0.000 1.897 212 A HA -0.081 4.239 4.320 0.001 0.000 0.215 212 A C 2.335 180.008 177.584 0.149 0.000 1.181 212 A CA 1.011 53.102 52.037 0.090 0.000 0.620 212 A CB -0.483 18.550 19.000 0.056 0.000 0.821 212 A HN 0.185 nan 8.150 nan 0.000 0.443 213 V N 0.072 120.062 119.914 0.127 0.000 2.323 213 V HA -0.212 3.909 4.120 0.001 0.000 0.244 213 V C 2.633 178.775 176.094 0.080 0.000 1.041 213 V CA 1.990 64.359 62.300 0.114 0.000 1.025 213 V CB -0.776 31.113 31.823 0.110 0.000 0.656 213 V HN 0.500 nan 8.190 nan 0.000 0.451 214 R N 0.209 120.749 120.500 0.067 0.000 2.080 214 R HA -0.172 4.168 4.340 0.001 0.000 0.236 214 R C 2.396 178.727 176.300 0.052 0.000 1.137 214 R CA 1.930 58.060 56.100 0.050 0.000 0.943 214 R CB -0.940 29.385 30.300 0.042 0.000 0.846 214 R HN 0.581 nan 8.270 nan 0.000 0.431 215 V N 0.054 120.008 119.914 0.066 0.000 2.332 215 V HA -0.184 3.937 4.120 0.001 0.000 0.248 215 V C 1.891 178.019 176.094 0.056 0.000 1.055 215 V CA 1.786 64.128 62.300 0.069 0.000 1.038 215 V CB -0.601 31.275 31.823 0.088 0.000 0.651 215 V HN 0.248 nan 8.190 nan 0.000 0.450 216 L N 1.038 122.299 121.223 0.064 0.000 2.478 216 L HA 0.370 4.710 4.340 0.001 0.000 0.223 216 L C 2.015 178.886 176.870 0.002 0.000 1.140 216 L CA 0.783 55.622 54.840 -0.002 0.000 0.842 216 L CB -0.918 41.128 42.059 -0.021 0.000 0.953 216 L HN 0.672 nan 8.230 nan 0.000 0.452 217 G N 0.433 109.247 108.800 0.023 0.000 2.143 217 G HA2 -0.262 3.699 3.960 0.001 0.000 0.248 217 G HA3 -0.262 3.699 3.960 0.001 0.000 0.248 217 G C 0.274 175.188 174.900 0.023 0.000 0.991 217 G CA 0.108 45.220 45.100 0.019 0.000 0.689 217 G HN 0.116 nan 8.290 nan 0.000 0.522 218 V N 0.651 120.586 119.914 0.035 0.000 2.599 218 V HA 0.221 4.342 4.120 0.001 0.000 0.300 218 V C 1.464 177.572 176.094 0.023 0.000 1.034 218 V CA 0.803 63.125 62.300 0.035 0.000 1.115 218 V CB 1.244 33.104 31.823 0.062 0.000 0.934 218 V HN 0.333 nan 8.190 nan 0.000 0.485 219 K N 4.161 124.566 120.400 0.008 0.000 2.335 219 K HA 0.270 4.591 4.320 0.001 0.000 0.195 219 K C -0.156 176.439 176.600 -0.009 0.000 1.058 219 K CA 0.221 56.507 56.287 -0.001 0.000 0.988 219 K CB 0.392 32.885 32.500 -0.013 0.000 0.880 219 K HN 0.439 nan 8.250 nan 0.000 0.513 220 L N 0.783 121.994 121.223 -0.019 0.000 2.410 220 L HA 0.396 4.736 4.340 0.001 0.000 0.270 220 L C -1.350 175.495 176.870 -0.042 0.000 0.983 220 L CA -0.830 53.988 54.840 -0.037 0.000 0.822 220 L CB 2.176 44.196 42.059 -0.065 0.000 1.285 220 L HN -0.281 nan 8.230 nan 0.000 0.409 221 V N 6.278 126.178 119.914 -0.023 0.000 2.459 221 V HA 0.530 4.650 4.120 0.001 0.000 0.295 221 V C -0.116 175.957 176.094 -0.035 0.000 1.029 221 V CA -0.399 61.898 62.300 -0.005 0.000 0.874 221 V CB 1.673 33.530 31.823 0.056 0.000 0.985 221 V HN 0.606 nan 8.190 nan 0.000 0.438 222 I N 3.799 124.320 120.570 -0.082 0.000 2.382 222 I HA 0.522 4.693 4.170 0.001 0.000 0.286 222 I C 0.836 177.028 176.117 0.125 0.000 1.002 222 I CA -0.322 60.959 61.300 -0.032 0.000 1.135 222 I CB 1.775 39.664 38.000 -0.184 0.000 1.288 222 I HN 0.727 nan 8.210 nan 0.000 0.448 223 G N 5.409 114.295 108.800 0.143 0.000 2.415 223 G HA2 0.474 4.435 3.960 0.001 0.000 0.269 223 G HA3 0.474 4.435 3.960 0.001 0.000 0.269 223 G C -0.525 174.531 174.900 0.261 0.000 1.209 223 G CA -0.229 44.989 45.100 0.196 0.000 0.835 223 G HN 0.363 nan 8.290 nan 0.000 0.534 224 V N 2.335 122.455 119.914 0.343 0.000 2.304 224 V HA 0.758 4.879 4.120 0.001 0.000 0.278 224 V C 0.712 177.086 176.094 0.466 0.000 1.018 224 V CA 0.560 63.094 62.300 0.390 0.000 0.814 224 V CB -0.001 32.063 31.823 0.402 0.000 1.021 224 V HN 1.645 nan 8.190 nan 0.000 0.440 225 G N 4.646 113.689 108.800 0.405 0.000 2.650 225 G HA2 -0.113 3.848 3.960 0.001 0.000 0.686 225 G HA3 -0.113 3.848 3.960 0.001 0.000 0.686 225 G C 0.216 175.262 174.900 0.242 0.000 1.205 225 G CA -0.605 44.718 45.100 0.372 0.000 0.781 225 G HN 0.435 nan 8.290 nan 0.000 0.648 226 R N 0.324 120.938 120.500 0.190 0.000 2.096 226 R HA -0.045 4.295 4.340 0.001 0.000 0.235 226 R C 2.374 178.743 176.300 0.114 0.000 1.127 226 R CA 2.131 58.308 56.100 0.128 0.000 0.968 226 R CB -0.603 29.759 30.300 0.103 0.000 0.861 226 R HN 0.674 nan 8.270 nan 0.000 0.440 227 F N 1.852 121.816 119.950 0.023 0.000 2.095 227 F HA -0.237 4.291 4.527 0.001 0.000 0.298 227 F C 2.175 177.964 175.800 -0.018 0.000 1.104 227 F CA 1.900 59.897 58.000 -0.007 0.000 1.232 227 F CB -0.156 38.829 39.000 -0.026 0.000 0.987 227 F HN -0.093 nan 8.300 nan 0.000 0.475 228 S N -0.092 115.657 115.700 0.081 0.000 2.383 228 S HA -0.201 4.270 4.470 0.001 0.000 0.227 228 S C 1.868 176.394 174.600 -0.122 0.000 1.026 228 S CA 1.107 59.251 58.200 -0.092 0.000 0.981 228 S CB -0.563 62.735 63.200 0.164 0.000 0.818 228 S HN 0.550 nan 8.310 nan 0.000 0.472 229 E N 1.391 121.586 120.200 -0.009 0.000 2.065 229 E HA -0.274 4.077 4.350 0.001 0.000 0.201 229 E C 2.047 178.592 176.600 -0.092 0.000 1.016 229 E CA 1.503 57.894 56.400 -0.014 0.000 0.818 229 E CB -0.126 29.592 29.700 0.029 0.000 0.749 229 E HN 0.599 nan 8.360 nan 0.000 0.453 230 Q N -0.627 119.083 119.800 -0.150 0.000 2.311 230 Q HA -0.096 4.245 4.340 0.001 0.000 0.203 230 Q C 2.098 177.946 176.000 -0.254 0.000 0.954 230 Q CA 0.798 56.502 55.803 -0.165 0.000 0.885 230 Q CB 0.030 28.686 28.738 -0.137 0.000 0.963 230 Q HN 0.046 nan 8.270 nan 0.000 0.471 231 R N 0.562 120.795 120.500 -0.444 0.000 2.119 231 R HA 0.014 4.355 4.340 0.001 0.000 0.222 231 R C 1.881 178.004 176.300 -0.295 0.000 1.088 231 R CA 1.200 56.992 56.100 -0.513 0.000 0.984 231 R CB -0.127 29.574 30.300 -1.000 0.000 0.884 231 R HN 0.203 nan 8.270 nan 0.000 0.447 232 A N 0.376 123.067 122.820 -0.215 0.000 1.975 232 A HA -0.026 4.295 4.320 0.001 0.000 0.215 232 A C 2.106 179.673 177.584 -0.028 0.000 1.170 232 A CA 0.914 52.913 52.037 -0.064 0.000 0.656 232 A CB -0.445 18.556 19.000 0.002 0.000 0.821 232 A HN 0.358 nan 8.150 nan 0.000 0.449 233 R N -0.053 120.419 120.500 -0.046 0.000 2.083 233 R HA -0.204 4.136 4.340 0.001 0.000 0.237 233 R C 2.017 178.303 176.300 -0.023 0.000 1.137 233 R CA 2.041 58.126 56.100 -0.024 0.000 0.951 233 R CB -0.262 30.021 30.300 -0.029 0.000 0.851 233 R HN 0.324 nan 8.270 nan 0.000 0.434 234 K N 0.066 120.440 120.400 -0.044 0.000 2.034 234 K HA -0.162 4.159 4.320 0.001 0.000 0.214 234 K C 1.907 178.502 176.600 -0.007 0.000 1.051 234 K CA 2.132 58.401 56.287 -0.030 0.000 0.931 234 K CB -0.329 32.143 32.500 -0.047 0.000 0.715 234 K HN 0.374 nan 8.250 nan 0.000 0.446 235 A N -0.345 122.474 122.820 -0.001 0.000 2.016 235 A HA 0.009 4.330 4.320 0.001 0.000 0.217 235 A C 1.938 179.548 177.584 0.044 0.000 1.162 235 A CA 1.021 53.079 52.037 0.036 0.000 0.662 235 A CB -0.257 18.786 19.000 0.071 0.000 0.812 235 A HN 0.220 nan 8.150 nan 0.000 0.450 236 L N -1.866 119.380 121.223 0.038 0.000 2.416 236 L HA 0.144 4.485 4.340 0.001 0.000 0.216 236 L C 2.556 179.443 176.870 0.028 0.000 1.098 236 L CA 0.285 55.150 54.840 0.041 0.000 0.840 236 L CB -0.218 41.868 42.059 0.045 0.000 0.981 236 L HN 0.344 nan 8.230 nan 0.000 0.462 237 M N -0.278 119.334 119.600 0.019 0.000 2.123 237 M HA -0.119 4.361 4.480 0.001 0.000 0.263 237 M C 2.557 178.866 176.300 0.015 0.000 1.069 237 M CA 1.734 57.042 55.300 0.013 0.000 1.133 237 M CB -0.227 32.376 32.600 0.006 0.000 1.356 237 M HN 0.308 nan 8.290 nan 0.000 0.415 238 A N 0.360 123.190 122.820 0.016 0.000 1.915 238 A HA -0.219 4.102 4.320 0.001 0.000 0.220 238 A C 1.801 179.398 177.584 0.021 0.000 1.198 238 A CA 1.969 54.017 52.037 0.019 0.000 0.647 238 A CB -0.735 18.278 19.000 0.021 0.000 0.825 238 A HN 0.501 nan 8.150 nan 0.000 0.456 239 E N -0.965 119.250 120.200 0.026 0.000 2.489 239 E HA 0.217 4.567 4.350 0.001 0.000 0.193 239 E C 1.045 177.658 176.600 0.022 0.000 1.057 239 E CA 0.576 56.991 56.400 0.026 0.000 0.866 239 E CB -0.637 29.082 29.700 0.032 0.000 0.916 239 E HN 0.863 nan 8.360 nan 0.000 0.500 240 G N 2.470 111.282 108.800 0.020 0.000 2.350 240 G HA2 -0.276 3.684 3.960 0.001 0.000 0.298 240 G HA3 -0.276 3.684 3.960 0.001 0.000 0.298 240 G C 0.264 175.175 174.900 0.018 0.000 1.037 240 G CA 0.127 45.237 45.100 0.017 0.000 1.074 240 G HN 0.254 nan 8.290 nan 0.000 0.511 241 I N -0.384 120.200 120.570 0.022 0.000 2.519 241 I HA 0.164 4.335 4.170 0.001 0.000 0.287 241 I C 0.514 176.643 176.117 0.020 0.000 1.047 241 I CA -0.487 60.827 61.300 0.024 0.000 1.381 241 I CB 1.075 39.095 38.000 0.034 0.000 1.417 241 I HN 0.107 nan 8.210 nan 0.000 0.540 242 D N 5.653 126.064 120.400 0.018 0.000 2.455 242 D HA 0.354 4.994 4.640 0.001 0.000 0.234 242 D C -0.957 175.351 176.300 0.013 0.000 1.224 242 D CA 0.343 54.351 54.000 0.014 0.000 0.999 242 D CB 0.276 41.083 40.800 0.011 0.000 1.072 242 D HN 0.256 nan 8.370 nan 0.000 0.514 243 V N 2.782 122.704 119.914 0.013 0.000 2.966 243 V HA 0.306 4.427 4.120 0.001 0.000 0.288 243 V C -0.516 175.584 176.094 0.010 0.000 1.380 243 V CA -0.544 61.764 62.300 0.013 0.000 0.966 243 V CB 2.153 33.992 31.823 0.025 0.000 1.115 243 V HN 0.435 nan 8.190 nan 0.000 0.436 244 T N 4.769 119.325 114.554 0.003 0.000 2.934 244 T HA 0.777 5.128 4.350 0.001 0.000 0.283 244 T C -0.831 173.869 174.700 0.001 0.000 1.005 244 T CA -0.453 61.647 62.100 -0.001 0.000 1.041 244 T CB 1.685 70.548 68.868 -0.009 0.000 1.042 244 T HN 0.650 nan 8.240 nan 0.000 0.505 245 V N 2.918 122.833 119.914 0.001 0.000 2.612 245 V HA 0.514 4.635 4.120 0.001 0.000 0.301 245 V C -0.456 175.639 176.094 0.002 0.000 1.059 245 V CA -0.864 61.439 62.300 0.004 0.000 0.886 245 V CB 1.846 33.674 31.823 0.008 0.000 1.007 245 V HN 0.679 nan 8.190 nan 0.000 0.426 246 K N 1.903 122.305 120.400 0.002 0.000 2.149 246 K HA 0.912 5.233 4.320 0.001 0.000 0.241 246 K C -0.064 176.555 176.600 0.030 0.000 1.083 246 K CA -0.528 55.764 56.287 0.009 0.000 0.885 246 K CB 2.313 34.811 32.500 -0.003 0.000 1.374 246 K HN 0.861 nan 8.250 nan 0.000 0.511 247 G N 0.397 109.226 108.800 0.049 0.000 2.718 247 G HA2 0.667 4.628 3.960 0.001 0.000 0.295 247 G HA3 0.667 4.628 3.960 0.001 0.000 0.295 247 G C -1.166 173.797 174.900 0.105 0.000 1.421 247 G CA -0.693 44.460 45.100 0.088 0.000 0.902 247 G HN 0.510 nan 8.290 nan 0.000 0.501 248 I N -1.611 119.056 120.570 0.161 0.000 2.934 248 I HA 0.713 4.884 4.170 0.001 0.000 0.306 248 I C 0.009 176.254 176.117 0.212 0.000 1.110 248 I CA -1.446 59.945 61.300 0.151 0.000 1.019 248 I CB 2.457 40.562 38.000 0.175 0.000 1.227 248 I HN 0.628 nan 8.210 nan 0.000 0.434 249 M N 3.479 123.196 119.600 0.194 0.000 2.245 249 M HA 0.185 4.666 4.480 0.001 0.000 0.330 249 M C -0.375 176.243 176.300 0.530 0.000 1.098 249 M CA 0.090 55.567 55.300 0.295 0.000 1.172 249 M CB 0.468 33.208 32.600 0.233 0.000 1.467 249 M HN 0.711 nan 8.290 nan 0.000 0.454 250 H N 4.256 123.545 119.070 0.363 0.000 2.487 250 H HA 0.312 4.868 4.556 0.001 0.000 0.333 250 H C -2.215 173.184 175.328 0.119 0.000 1.114 250 H CA -1.699 54.516 56.048 0.277 0.000 1.310 250 H CB 1.549 31.415 29.762 0.173 0.000 1.462 250 H HN 0.452 nan 8.280 nan 0.000 0.516 251 P HA -0.050 nan 4.420 nan 0.000 0.231 251 P C 0.559 177.681 177.300 -0.298 0.000 1.168 251 P CA 0.246 62.801 63.100 -0.909 0.000 0.779 251 P CB 0.145 31.035 31.700 -1.350 0.000 0.844 252 S N 2.017 117.827 115.700 0.184 0.000 2.561 252 S HA 0.008 4.479 4.470 0.001 0.000 0.294 252 S C -1.085 173.524 174.600 0.015 0.000 1.294 252 S CA -0.714 57.557 58.200 0.119 0.000 1.055 252 S CB -0.078 63.226 63.200 0.173 0.000 0.819 252 S HN 0.055 nan 8.310 nan 0.000 0.503 253 P HA 0.035 nan 4.420 nan 0.000 0.241 253 P C 0.859 178.162 177.300 0.004 0.000 1.191 253 P CA 0.210 63.305 63.100 -0.009 0.000 0.771 253 P CB 0.142 31.835 31.700 -0.013 0.000 0.929 254 R N -0.049 120.453 120.500 0.003 0.000 2.237 254 R HA -0.011 4.330 4.340 0.001 0.000 0.219 254 R C 0.848 177.151 176.300 0.004 0.000 1.080 254 R CA 0.396 56.492 56.100 -0.006 0.000 0.995 254 R CB -1.465 28.817 30.300 -0.030 0.000 0.875 254 R HN 0.235 nan 8.270 nan 0.000 0.462 255 N N 1.432 120.147 118.700 0.024 0.000 2.420 255 N HA 0.110 4.851 4.740 0.001 0.000 0.249 255 N C -2.056 173.485 175.510 0.051 0.000 1.033 255 N CA -2.230 50.847 53.050 0.045 0.000 0.944 255 N CB 1.474 40.012 38.487 0.086 0.000 1.113 255 N HN -0.170 nan 8.380 nan 0.000 0.502 256 P HA -0.072 nan 4.420 nan 0.000 0.221 256 P C 0.524 177.856 177.300 0.054 0.000 1.150 256 P CA 1.168 64.291 63.100 0.039 0.000 0.800 256 P CB 0.286 32.003 31.700 0.028 0.000 0.787 257 Q N -0.712 119.128 119.800 0.067 0.000 2.437 257 Q HA 0.018 4.359 4.340 0.001 0.000 0.210 257 Q C 1.864 177.933 176.000 0.114 0.000 0.972 257 Q CA 1.186 57.036 55.803 0.079 0.000 0.903 257 Q CB -0.445 28.343 28.738 0.084 0.000 0.967 257 Q HN 0.224 nan 8.270 nan 0.000 0.486 258 A N 0.790 123.690 122.820 0.133 0.000 2.169 258 A HA 0.008 4.329 4.320 0.001 0.000 0.210 258 A C 1.345 179.016 177.584 0.145 0.000 1.168 258 A CA 0.067 52.230 52.037 0.209 0.000 0.813 258 A CB 0.174 19.283 19.000 0.181 0.000 0.861 258 A HN 0.214 nan 8.150 nan 0.000 0.481 259 N N 0.495 119.245 118.700 0.082 0.000 2.571 259 N HA -0.041 4.699 4.740 0.001 0.000 0.189 259 N C 0.347 175.892 175.510 0.058 0.000 1.154 259 N CA 0.661 53.745 53.050 0.057 0.000 0.907 259 N CB 0.090 38.597 38.487 0.034 0.000 0.977 259 N HN 0.517 nan 8.380 nan 0.000 0.449 260 K N 0.193 120.634 120.400 0.067 0.000 2.572 260 K HA 0.325 4.646 4.320 0.001 0.000 0.244 260 K C -0.129 176.505 176.600 0.057 0.000 0.965 260 K CA -0.275 56.043 56.287 0.051 0.000 0.943 260 K CB 0.606 33.124 32.500 0.031 0.000 1.154 260 K HN 0.095 nan 8.250 nan 0.000 0.447 261 G N 4.651 113.488 108.800 0.062 0.000 2.182 261 G HA2 -0.262 3.699 3.960 0.001 0.000 0.248 261 G HA3 -0.262 3.699 3.960 0.001 0.000 0.248 261 G C 0.383 175.319 174.900 0.060 0.000 1.042 261 G CA 0.438 45.563 45.100 0.041 0.000 0.775 261 G HN 0.923 nan 8.290 nan 0.000 0.501 262 W N 0.102 121.373 121.300 -0.050 0.000 2.304 262 W HA -0.209 4.452 4.660 0.002 0.000 0.315 262 W C 2.115 178.574 176.519 -0.101 0.000 1.233 262 W CA 2.491 59.799 57.345 -0.063 0.000 1.261 262 W CB -0.028 29.397 29.460 -0.059 0.000 1.150 262 W HN 0.538 nan 8.180 nan 0.000 0.494 263 E N -0.588 119.622 120.200 0.016 0.000 2.038 263 E HA -0.191 4.160 4.350 0.001 0.000 0.195 263 E C 2.432 178.818 176.600 -0.356 0.000 1.000 263 E CA 2.126 58.373 56.400 -0.254 0.000 0.803 263 E CB -0.986 28.669 29.700 -0.074 0.000 0.750 263 E HN 0.323 nan 8.360 nan 0.000 0.448 264 G N 0.633 109.310 108.800 -0.205 0.000 2.422 264 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 264 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 264 G C 1.560 176.331 174.900 -0.214 0.000 1.146 264 G CA 1.010 45.999 45.100 -0.184 0.000 0.769 264 G HN 0.284 nan 8.290 nan 0.000 0.547 265 I N 0.426 120.853 120.570 -0.237 0.000 2.286 265 I HA -0.126 4.045 4.170 0.001 0.000 0.248 265 I C 2.529 178.437 176.117 -0.349 0.000 1.115 265 I CA 0.500 61.653 61.300 -0.245 0.000 1.392 265 I CB -0.017 37.868 38.000 -0.192 0.000 1.065 265 I HN 0.028 nan 8.210 nan 0.000 0.418 266 V N 0.159 119.714 119.914 -0.598 0.000 2.951 266 V HA -0.092 4.029 4.120 0.001 0.000 0.255 266 V C 2.422 178.258 176.094 -0.429 0.000 1.088 266 V CA 1.180 63.106 62.300 -0.624 0.000 1.109 266 V CB -0.659 30.473 31.823 -1.152 0.000 0.724 266 V HN 0.306 nan 8.190 nan 0.000 0.471 267 R N 0.552 120.814 120.500 -0.395 0.000 2.092 267 R HA -0.061 4.279 4.340 0.001 0.000 0.231 267 R C 2.450 178.645 176.300 -0.174 0.000 1.119 267 R CA 1.407 57.351 56.100 -0.260 0.000 0.970 267 R CB -0.664 29.502 30.300 -0.223 0.000 0.864 267 R HN 0.573 nan 8.270 nan 0.000 0.440 268 G N 0.772 109.471 108.800 -0.168 0.000 2.421 268 G HA2 -0.283 3.678 3.960 0.001 0.000 0.216 268 G HA3 -0.283 3.678 3.960 0.001 0.000 0.216 268 G C 1.149 175.993 174.900 -0.093 0.000 1.171 268 G CA 0.394 45.427 45.100 -0.112 0.000 0.775 268 G HN 0.349 nan 8.290 nan 0.000 0.543 269 Q N -0.129 119.605 119.800 -0.111 0.000 2.226 269 Q HA 0.074 4.415 4.340 0.001 0.000 0.204 269 Q C 2.496 178.471 176.000 -0.042 0.000 0.975 269 Q CA 0.664 56.426 55.803 -0.068 0.000 0.866 269 Q CB -0.222 28.478 28.738 -0.062 0.000 0.915 269 Q HN 0.424 nan 8.270 nan 0.000 0.440 270 L N 0.121 121.312 121.223 -0.053 0.000 2.209 270 L HA -0.076 4.265 4.340 0.001 0.000 0.207 270 L C 2.257 179.127 176.870 -0.001 0.000 1.094 270 L CA 0.318 55.158 54.840 -0.001 0.000 0.790 270 L CB -0.222 41.840 42.059 0.005 0.000 0.932 270 L HN 0.296 nan 8.230 nan 0.000 0.447 271 L N 0.239 121.447 121.223 -0.026 0.000 1.970 271 L HA -0.286 4.055 4.340 0.001 0.000 0.212 271 L C 2.445 179.305 176.870 -0.018 0.000 1.071 271 L CA 1.812 56.638 54.840 -0.023 0.000 0.751 271 L CB -0.183 41.853 42.059 -0.038 0.000 0.889 271 L HN 0.308 nan 8.230 nan 0.000 0.432 272 E N -0.328 119.858 120.200 -0.022 0.000 2.219 272 E HA -0.252 4.099 4.350 0.001 0.000 0.198 272 E C 1.971 178.564 176.600 -0.012 0.000 0.998 272 E CA 1.210 57.600 56.400 -0.017 0.000 0.818 272 E CB -0.087 29.602 29.700 -0.017 0.000 0.741 272 E HN 0.510 nan 8.360 nan 0.000 0.477 273 L N -1.104 120.114 121.223 -0.008 0.000 2.585 273 L HA 0.222 4.563 4.340 0.001 0.000 0.226 273 L C 1.107 177.972 176.870 -0.009 0.000 1.113 273 L CA 0.169 55.004 54.840 -0.008 0.000 0.876 273 L CB 0.346 42.402 42.059 -0.005 0.000 1.072 273 L HN 0.253 nan 8.230 nan 0.000 0.468 274 G N 0.857 109.654 108.800 -0.004 0.000 2.212 274 G HA2 -0.237 3.724 3.960 0.001 0.000 0.255 274 G HA3 -0.237 3.724 3.960 0.001 0.000 0.255 274 G C 0.546 175.446 174.900 -0.000 0.000 1.062 274 G CA 0.395 45.493 45.100 -0.005 0.000 0.815 274 G HN 0.307 nan 8.290 nan 0.000 0.497 275 V N -3.324 116.602 119.914 0.020 0.000 3.548 275 V HA 0.406 4.527 4.120 0.001 0.000 0.279 275 V C 2.367 178.505 176.094 0.073 0.000 1.446 275 V CA 0.983 63.305 62.300 0.037 0.000 1.023 275 V CB -0.339 31.516 31.823 0.053 0.000 0.820 275 V HN 0.293 nan 8.190 nan 0.000 0.438 276 L N 1.866 123.128 121.223 0.065 0.000 2.230 276 L HA -0.242 4.099 4.340 0.001 0.000 0.217 276 L C 2.886 179.789 176.870 0.056 0.000 1.090 276 L CA 2.409 57.285 54.840 0.060 0.000 0.771 276 L CB -0.699 41.375 42.059 0.025 0.000 0.892 276 L HN 0.696 nan 8.230 nan 0.000 0.438 277 S N 0.389 116.112 115.700 0.038 0.000 2.345 277 S HA -0.134 4.336 4.470 0.001 0.000 0.219 277 S C 1.909 176.539 174.600 0.049 0.000 1.031 277 S CA 0.806 59.026 58.200 0.033 0.000 0.984 277 S CB -0.328 62.878 63.200 0.010 0.000 0.874 277 S HN 0.383 nan 8.310 nan 0.000 0.451 278 L N 0.834 122.080 121.223 0.038 0.000 2.447 278 L HA 0.090 4.431 4.340 0.001 0.000 0.225 278 L C 1.654 178.610 176.870 0.144 0.000 1.148 278 L CA 0.682 55.562 54.840 0.067 0.000 0.808 278 L CB -0.387 41.683 42.059 0.018 0.000 0.928 278 L HN 0.360 nan 8.230 nan 0.000 0.448 279 L N -1.365 119.940 121.223 0.138 0.000 2.653 279 L HA 0.167 4.508 4.340 0.001 0.000 0.231 279 L C 0.498 177.465 176.870 0.162 0.000 1.153 279 L CA -0.258 54.692 54.840 0.184 0.000 0.933 279 L CB -0.430 41.772 42.059 0.237 0.000 1.175 279 L HN 0.222 nan 8.230 nan 0.000 0.473 280 T N 0.000 114.631 114.554 0.128 0.000 3.816 280 T HA 0.000 4.351 4.350 0.001 0.000 0.228 280 T CA 0.000 62.162 62.100 0.104 0.000 1.349 280 T CB 0.000 68.934 68.868 0.110 0.000 0.612 280 T HN 0.000 nan 8.240 nan 0.000 0.658