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 2ht3_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.199 176.094 0.175 0.000 1.182 2 V CA 0.000 62.437 62.300 0.229 0.000 1.235 2 V CB 0.000 31.876 31.823 0.088 0.000 1.184 3 R N 3.471 124.116 120.500 0.243 0.000 2.584 3 R HA 0.734 5.076 4.340 0.004 0.000 0.276 3 R C -1.836 174.592 176.300 0.214 0.000 1.046 3 R CA -0.841 55.363 56.100 0.174 0.000 0.906 3 R CB 2.216 32.585 30.300 0.114 0.000 1.215 3 R HN 0.888 nan 8.270 nan 0.000 0.449 4 L N 4.793 126.114 121.223 0.162 0.000 2.316 4 L HA 0.451 4.793 4.340 0.004 0.000 0.280 4 L C -0.723 176.212 176.870 0.108 0.000 1.006 4 L CA -0.708 54.218 54.840 0.143 0.000 0.836 4 L CB 1.647 43.772 42.059 0.111 0.000 1.221 4 L HN 0.304 nan 8.230 nan 0.000 0.418 5 L N 5.691 126.966 121.223 0.087 0.000 2.324 5 L HA 0.358 4.700 4.340 0.004 0.000 0.274 5 L C -0.166 176.753 176.870 0.081 0.000 1.012 5 L CA -0.312 54.576 54.840 0.080 0.000 0.859 5 L CB 1.499 43.595 42.059 0.062 0.000 1.224 5 L HN 0.631 nan 8.230 nan 0.000 0.429 6 E N 3.006 123.271 120.200 0.108 0.000 2.200 6 E HA 0.373 4.725 4.350 0.004 0.000 0.283 6 E C -0.523 176.157 176.600 0.132 0.000 1.015 6 E CA -0.399 56.093 56.400 0.154 0.000 0.819 6 E CB 1.846 31.690 29.700 0.240 0.000 1.081 6 E HN 0.471 nan 8.360 nan 0.000 0.397 7 S N 1.069 116.846 115.700 0.127 0.000 2.798 7 S HA 0.720 5.192 4.470 0.004 0.000 0.312 7 S C 0.842 175.487 174.600 0.074 0.000 1.122 7 S CA -0.275 57.976 58.200 0.085 0.000 0.949 7 S CB 1.284 64.524 63.200 0.068 0.000 1.235 7 S HN 1.169 nan 8.310 nan 0.000 0.552 8 G N -0.647 108.178 108.800 0.041 0.000 2.137 8 G HA2 0.005 3.967 3.960 0.004 0.000 0.237 8 G HA3 0.005 3.967 3.960 0.004 0.000 0.237 8 G C 0.559 175.452 174.900 -0.011 0.000 1.002 8 G CA 0.137 45.248 45.100 0.018 0.000 0.702 8 G HN 1.255 nan 8.290 nan 0.000 0.515 9 G N -1.160 107.638 108.800 -0.004 0.000 2.508 9 G HA2 0.899 4.861 3.960 0.004 0.000 0.278 9 G HA3 0.899 4.861 3.960 0.004 0.000 0.278 9 G C 0.847 175.738 174.900 -0.015 0.000 1.389 9 G CA 0.930 46.021 45.100 -0.016 0.000 1.050 9 G HN 1.895 nan 8.290 nan 0.000 0.522 10 G N -1.981 106.814 108.800 -0.009 0.000 2.247 10 G HA2 0.347 4.309 3.960 0.004 0.000 0.229 10 G HA3 0.347 4.309 3.960 0.004 0.000 0.229 10 G C -1.513 173.386 174.900 -0.002 0.000 1.345 10 G CA -0.145 44.948 45.100 -0.012 0.000 1.100 10 G HN 1.315 nan 8.290 nan 0.000 0.473 11 L N 1.481 122.708 121.223 0.007 0.000 2.262 11 L HA 0.710 5.052 4.340 0.004 0.000 0.288 11 L C 0.384 177.278 176.870 0.040 0.000 1.035 11 L CA -0.696 54.166 54.840 0.037 0.000 0.820 11 L CB 1.141 43.241 42.059 0.067 0.000 1.204 11 L HN 1.065 nan 8.230 nan 0.000 0.424 12 V N 2.141 122.078 119.914 0.039 0.000 2.630 12 V HA 0.562 4.684 4.120 0.004 0.000 0.305 12 V C -0.010 176.107 176.094 0.039 0.000 1.046 12 V CA -0.952 61.363 62.300 0.026 0.000 0.934 12 V CB 1.374 33.199 31.823 0.003 0.000 1.003 12 V HN 0.728 nan 8.190 nan 0.000 0.451 13 Q N 2.397 122.212 119.800 0.025 0.000 2.373 13 Q HA 0.313 4.655 4.340 0.004 0.000 0.255 13 Q C -2.408 173.598 176.000 0.010 0.000 0.980 13 Q CA -1.405 54.410 55.803 0.020 0.000 0.882 13 Q CB 0.743 29.485 28.738 0.007 0.000 1.249 13 Q HN 0.562 nan 8.270 nan 0.000 0.438 14 P HA 0.010 nan 4.420 nan 0.000 0.268 14 P C 0.607 177.900 177.300 -0.013 0.000 1.205 14 P CA 0.718 63.818 63.100 0.000 0.000 0.771 14 P CB 0.552 32.252 31.700 -0.000 0.000 0.858 15 G N 1.314 110.101 108.800 -0.021 0.000 2.299 15 G HA2 -0.192 3.770 3.960 0.004 0.000 0.237 15 G HA3 -0.192 3.770 3.960 0.004 0.000 0.237 15 G C 0.714 175.591 174.900 -0.037 0.000 1.027 15 G CA 0.029 45.110 45.100 -0.031 0.000 0.619 15 G HN 0.885 nan 8.290 nan 0.000 0.513 16 G N -0.113 108.668 108.800 -0.030 0.000 2.516 16 G HA2 0.695 4.658 3.960 0.004 0.000 0.276 16 G HA3 0.695 4.658 3.960 0.004 0.000 0.276 16 G C 0.311 175.184 174.900 -0.047 0.000 1.390 16 G CA 1.214 46.293 45.100 -0.035 0.000 1.050 16 G HN 1.859 nan 8.290 nan 0.000 0.519 17 S N -1.707 113.962 115.700 -0.051 0.000 2.596 17 S HA 0.705 5.177 4.470 0.004 0.000 0.270 17 S C -0.746 173.813 174.600 -0.067 0.000 1.155 17 S CA -0.707 57.454 58.200 -0.066 0.000 0.827 17 S CB 1.487 64.638 63.200 -0.082 0.000 1.130 17 S HN 1.391 nan 8.310 nan 0.000 0.467 18 L N -1.418 119.753 121.223 -0.086 0.000 2.341 18 L HA 0.830 5.172 4.340 0.004 0.000 0.254 18 L C -1.113 175.686 176.870 -0.118 0.000 1.040 18 L CA -1.064 53.721 54.840 -0.092 0.000 0.837 18 L CB 2.158 44.164 42.059 -0.087 0.000 1.425 18 L HN 0.925 nan 8.230 nan 0.000 0.414 19 K N 2.493 122.833 120.400 -0.099 0.000 2.624 19 K HA 0.500 4.822 4.320 0.004 0.000 0.200 19 K C -1.113 175.452 176.600 -0.057 0.000 1.036 19 K CA -0.601 55.635 56.287 -0.086 0.000 1.029 19 K CB 0.635 33.099 32.500 -0.060 0.000 1.317 19 K HN 0.720 nan 8.250 nan 0.000 0.555 20 L N 2.338 123.462 121.223 -0.165 0.000 2.514 20 L HA 0.077 4.419 4.340 0.004 0.000 0.280 20 L C -0.130 176.787 176.870 0.080 0.000 1.223 20 L CA 0.257 55.018 54.840 -0.132 0.000 0.864 20 L CB 0.704 42.509 42.059 -0.423 0.000 1.118 20 L HN 0.617 nan 8.230 nan 0.000 0.494 21 S N 1.252 117.080 115.700 0.214 0.000 2.521 21 S HA 0.434 4.906 4.470 0.004 0.000 0.295 21 S C -0.778 173.983 174.600 0.267 0.000 1.098 21 S CA -0.753 57.611 58.200 0.274 0.000 0.999 21 S CB 2.024 65.374 63.200 0.249 0.000 1.034 21 S HN 0.750 nan 8.310 nan 0.000 0.483 22 c N 2.896 121.603 118.600 0.179 0.000 2.340 22 c HA 0.859 5.431 4.570 0.004 0.000 0.323 22 c C 0.072 174.142 174.090 -0.034 0.000 1.260 22 c CA -0.345 56.025 56.329 0.068 0.000 1.464 22 c CB -0.874 41.568 42.510 -0.114 0.000 2.156 22 c HN 1.011 nan 8.230 nan 0.000 0.476 23 A N 4.793 127.609 122.820 -0.007 0.000 2.288 23 A HA 0.863 5.186 4.320 0.004 0.000 0.320 23 A C -0.078 177.501 177.584 -0.008 0.000 1.217 23 A CA -0.044 51.966 52.037 -0.045 0.000 0.840 23 A CB 0.780 19.764 19.000 -0.027 0.000 1.179 23 A HN 1.976 nan 8.150 nan 0.000 0.504 24 A N 2.561 125.350 122.820 -0.052 0.000 2.319 24 A HA 0.752 5.074 4.320 0.004 0.000 0.310 24 A C 0.151 177.660 177.584 -0.126 0.000 1.152 24 A CA -0.061 51.992 52.037 0.027 0.000 0.783 24 A CB 0.795 19.950 19.000 0.259 0.000 1.184 24 A HN 1.582 nan 8.150 nan 0.000 0.474 25 S N 0.920 116.593 115.700 -0.044 0.000 2.689 25 S HA 0.820 5.292 4.470 0.004 0.000 0.306 25 S C 0.800 175.391 174.600 -0.016 0.000 1.104 25 S CA -0.118 58.034 58.200 -0.080 0.000 0.973 25 S CB 1.474 64.668 63.200 -0.011 0.000 1.121 25 S HN 2.504 nan 8.310 nan 0.000 0.523 26 G N -0.189 108.607 108.800 -0.007 0.000 2.159 26 G HA2 -0.114 3.848 3.960 0.004 0.000 0.256 26 G HA3 -0.114 3.848 3.960 0.004 0.000 0.256 26 G C -0.226 174.834 174.900 0.267 0.000 0.977 26 G CA 0.435 45.613 45.100 0.131 0.000 0.652 26 G HN 1.833 nan 8.290 nan 0.000 0.531 27 F N -2.161 117.842 119.950 0.089 0.000 2.703 27 F HA 0.634 5.162 4.527 0.003 0.000 0.308 27 F C -0.766 175.145 175.800 0.185 0.000 1.126 27 F CA -1.760 56.315 58.000 0.126 0.000 0.959 27 F CB 0.683 39.734 39.000 0.085 0.000 1.297 27 F HN -0.047 nan 8.300 nan 0.000 0.441 28 D N 2.030 122.645 120.400 0.359 0.000 2.385 28 D HA -0.034 4.609 4.640 0.004 0.000 0.260 28 D C 0.842 177.345 176.300 0.338 0.000 1.326 28 D CA 0.368 54.514 54.000 0.243 0.000 1.023 28 D CB -0.295 40.630 40.800 0.209 0.000 1.083 28 D HN 0.639 nan 8.370 nan 0.000 0.517 29 Y N 2.597 122.880 120.300 -0.028 0.000 2.365 29 Y HA -0.248 4.304 4.550 0.002 0.000 0.287 29 Y C 1.076 177.089 175.900 0.189 0.000 1.162 29 Y CA 1.039 59.132 58.100 -0.012 0.000 1.260 29 Y CB 0.208 38.538 38.460 -0.217 0.000 0.976 29 Y HN 0.241 nan 8.280 nan 0.000 0.548 30 S N -0.624 115.208 115.700 0.221 0.000 2.393 30 S HA 0.194 4.666 4.470 0.004 0.000 0.255 30 S C 0.852 175.491 174.600 0.064 0.000 1.210 30 S CA -0.193 58.073 58.200 0.111 0.000 1.013 30 S CB 0.424 63.669 63.200 0.077 0.000 1.055 30 S HN 0.302 nan 8.310 nan 0.000 0.483 31 R N -1.255 119.224 120.500 -0.035 0.000 4.136 31 R HA -0.224 4.118 4.340 0.004 0.000 0.379 31 R C -0.553 175.623 176.300 -0.207 0.000 0.755 31 R CA 1.982 57.983 56.100 -0.164 0.000 1.761 31 R CB -1.962 28.158 30.300 -0.301 0.000 2.255 31 R HN 0.667 nan 8.270 nan 0.000 0.465 32 Y N -0.555 119.754 120.300 0.016 0.000 2.334 32 Y HA 0.265 4.817 4.550 0.003 0.000 0.328 32 Y C 0.718 176.648 175.900 0.051 0.000 1.130 32 Y CA -1.150 56.970 58.100 0.034 0.000 1.163 32 Y CB 0.702 39.151 38.460 -0.017 0.000 1.207 32 Y HN -0.086 nan 8.280 nan 0.000 0.471 33 W N 3.880 125.233 121.300 0.089 0.000 2.202 33 W HA 0.399 5.061 4.660 0.005 0.000 0.332 33 W C -0.456 176.041 176.519 -0.038 0.000 1.263 33 W CA -0.635 56.709 57.345 -0.002 0.000 1.223 33 W CB 0.356 29.784 29.460 -0.053 0.000 1.128 33 W HN 0.169 nan 8.180 nan 0.000 0.573 34 M N 2.061 121.728 119.600 0.113 0.000 2.602 34 M HA 0.449 4.931 4.480 0.004 0.000 0.312 34 M C -0.518 175.809 176.300 0.044 0.000 1.181 34 M CA -0.913 54.380 55.300 -0.011 0.000 0.910 34 M CB 1.773 34.299 32.600 -0.124 0.000 1.723 34 M HN 0.342 nan 8.290 nan 0.000 0.459 35 S N 0.945 116.626 115.700 -0.031 0.000 2.546 35 S HA 0.666 5.138 4.470 0.004 0.000 0.272 35 S C -2.228 172.326 174.600 -0.077 0.000 1.140 35 S CA -0.580 57.686 58.200 0.110 0.000 0.920 35 S CB 0.960 64.416 63.200 0.426 0.000 1.083 35 S HN 0.578 nan 8.310 nan 0.000 0.476 36 W N 3.072 124.395 121.300 0.038 0.000 2.376 36 W HA 0.669 5.331 4.660 0.002 0.000 0.322 36 W C -0.434 176.059 176.519 -0.043 0.000 1.160 36 W CA -0.354 56.991 57.345 0.001 0.000 1.218 36 W CB 1.426 30.875 29.460 -0.019 0.000 1.205 36 W HN 0.471 nan 8.180 nan 0.000 0.559 37 V N 3.256 123.317 119.914 0.245 0.000 2.888 37 V HA 0.579 4.701 4.120 0.004 0.000 0.309 37 V C -0.389 175.832 176.094 0.212 0.000 1.114 37 V CA -1.464 60.918 62.300 0.137 0.000 0.940 37 V CB 1.911 33.691 31.823 -0.071 0.000 1.021 37 V HN 0.596 nan 8.190 nan 0.000 0.426 38 R N 2.637 123.167 120.500 0.050 0.000 2.854 38 R HA 0.846 5.188 4.340 0.004 0.000 0.271 38 R C -1.063 175.214 176.300 -0.038 0.000 0.996 38 R CA -0.860 55.142 56.100 -0.163 0.000 0.961 38 R CB 2.394 32.266 30.300 -0.714 0.000 1.182 38 R HN 0.688 nan 8.270 nan 0.000 0.479 39 Q N 1.961 121.718 119.800 -0.072 0.000 2.294 39 Q HA 0.452 4.794 4.340 0.004 0.000 0.264 39 Q C -1.545 174.432 176.000 -0.038 0.000 0.992 39 Q CA -0.609 55.206 55.803 0.019 0.000 0.747 39 Q CB 2.158 30.987 28.738 0.151 0.000 1.262 39 Q HN 0.854 nan 8.270 nan 0.000 0.452 40 A N 5.129 127.937 122.820 -0.019 0.000 2.409 40 A HA 0.517 4.839 4.320 0.004 0.000 0.262 40 A C -2.358 175.235 177.584 0.015 0.000 1.113 40 A CA -1.204 50.830 52.037 -0.005 0.000 0.790 40 A CB -0.011 18.997 19.000 0.014 0.000 1.046 40 A HN 0.564 nan 8.150 nan 0.000 0.496 41 P HA 0.274 nan 4.420 nan 0.000 0.264 41 P C 0.600 177.918 177.300 0.030 0.000 1.193 41 P CA 1.654 64.769 63.100 0.025 0.000 0.763 41 P CB 0.435 32.153 31.700 0.030 0.000 0.810 42 G N 2.561 111.378 108.800 0.028 0.000 2.666 42 G HA2 -0.162 3.800 3.960 0.004 0.000 0.185 42 G HA3 -0.162 3.800 3.960 0.004 0.000 0.185 42 G C -0.461 174.456 174.900 0.029 0.000 0.483 42 G CA 0.002 45.118 45.100 0.027 0.000 0.902 42 G HN 0.684 nan 8.290 nan 0.000 0.380 43 K N 0.292 120.709 120.400 0.028 0.000 7.361 43 K HA 0.237 4.559 4.320 0.004 0.000 0.895 43 K C 0.910 177.532 176.600 0.035 0.000 1.003 43 K CA -0.337 55.969 56.287 0.032 0.000 0.925 43 K CB -0.526 31.994 32.500 0.033 0.000 1.580 43 K HN 1.641 nan 8.250 nan 0.000 0.756 44 G N 0.770 109.594 108.800 0.041 0.000 2.714 44 G HA2 0.262 4.224 3.960 0.004 0.000 0.278 44 G HA3 0.262 4.224 3.960 0.004 0.000 0.278 44 G C -0.178 174.757 174.900 0.059 0.000 1.288 44 G CA -0.317 44.812 45.100 0.048 0.000 1.027 44 G HN 0.300 nan 8.290 nan 0.000 0.607 45 L N 0.544 121.810 121.223 0.072 0.000 2.296 45 L HA 0.450 4.792 4.340 0.004 0.000 0.286 45 L C -0.140 176.800 176.870 0.116 0.000 1.023 45 L CA -0.789 54.111 54.840 0.100 0.000 0.812 45 L CB 1.621 43.747 42.059 0.113 0.000 1.223 45 L HN 0.314 nan 8.230 nan 0.000 0.421 46 K N 2.532 123.004 120.400 0.120 0.000 2.378 46 K HA 0.280 4.602 4.320 0.004 0.000 0.252 46 K C -1.262 175.454 176.600 0.194 0.000 0.931 46 K CA -0.618 55.766 56.287 0.161 0.000 0.794 46 K CB 2.762 35.337 32.500 0.126 0.000 1.181 46 K HN 0.475 nan 8.250 nan 0.000 0.425 47 W N 4.284 125.615 121.300 0.052 0.000 2.316 47 W HA 0.263 4.925 4.660 0.003 0.000 0.311 47 W C 0.344 176.896 176.519 0.055 0.000 1.217 47 W CA -0.401 56.979 57.345 0.059 0.000 1.199 47 W CB 0.387 29.931 29.460 0.140 0.000 1.202 47 W HN 0.669 nan 8.180 nan 0.000 0.528 48 I N 4.423 124.710 120.570 -0.472 0.000 2.296 48 I HA 0.319 4.492 4.170 0.004 0.000 0.242 48 I C 1.484 176.976 176.117 -1.042 0.000 1.087 48 I CA 1.271 62.173 61.300 -0.663 0.000 1.393 48 I CB -0.584 37.088 38.000 -0.547 0.000 1.093 48 I HN 0.613 nan 8.210 nan 0.000 0.421 49 G N 0.216 108.255 108.800 -1.269 0.000 2.320 49 G HA2 0.449 4.412 3.960 0.004 0.000 0.296 49 G HA3 0.449 4.412 3.960 0.004 0.000 0.296 49 G C -1.912 172.872 174.900 -0.193 0.000 1.306 49 G CA -0.606 43.867 45.100 -1.045 0.000 0.836 49 G HN 0.242 nan 8.290 nan 0.000 0.517 50 E N -1.239 119.018 120.200 0.096 0.000 2.366 50 E HA 0.716 5.069 4.350 0.004 0.000 0.278 50 E C -1.608 175.086 176.600 0.156 0.000 0.923 50 E CA -1.014 55.572 56.400 0.311 0.000 0.761 50 E CB 2.944 32.979 29.700 0.559 0.000 1.231 50 E HN 0.599 nan 8.360 nan 0.000 0.443 51 I N 3.069 123.709 120.570 0.116 0.000 2.582 51 I HA 0.268 4.441 4.170 0.004 0.000 0.292 51 I C -0.700 175.212 176.117 -0.343 0.000 1.066 51 I CA -0.709 60.539 61.300 -0.085 0.000 1.053 51 I CB 1.731 39.715 38.000 -0.027 0.000 1.241 51 I HN 0.911 nan 8.210 nan 0.000 0.421 52 N N 9.277 127.456 118.700 -0.868 0.000 2.294 52 N HA 0.344 5.086 4.740 0.004 0.000 0.275 52 N C -2.371 172.704 175.510 -0.725 0.000 1.291 52 N CA -0.853 51.257 53.050 -1.567 0.000 0.933 52 N CB -0.813 36.558 38.487 -1.860 0.000 1.096 52 N HN 0.360 nan 8.380 nan 0.000 0.525 53 P HA 0.035 nan 4.420 nan 0.000 0.230 53 P C 0.746 177.963 177.300 -0.139 0.000 1.168 53 P CA 0.845 63.799 63.100 -0.243 0.000 0.793 53 P CB 0.140 31.746 31.700 -0.158 0.000 0.851 54 V N -5.373 114.439 119.914 -0.171 0.000 3.159 54 V HA 0.380 4.503 4.120 0.004 0.000 0.333 54 V C 0.595 176.634 176.094 -0.092 0.000 1.424 54 V CA 0.013 62.257 62.300 -0.093 0.000 1.125 54 V CB -0.754 31.023 31.823 -0.076 0.000 1.075 54 V HN -0.027 nan 8.190 nan 0.000 0.482 55 S N 0.576 116.199 115.700 -0.129 0.000 3.127 55 S HA -0.268 4.204 4.470 0.004 0.000 0.281 55 S C 1.522 176.062 174.600 -0.101 0.000 1.293 55 S CA 1.520 59.662 58.200 -0.096 0.000 1.156 55 S CB -2.081 61.106 63.200 -0.023 0.000 1.389 55 S HN 1.275 nan 8.310 nan 0.000 0.672 56 S N -0.420 115.202 115.700 -0.130 0.000 2.436 56 S HA 0.130 4.602 4.470 0.004 0.000 0.228 56 S C 0.719 175.256 174.600 -0.105 0.000 1.014 56 S CA 0.702 58.844 58.200 -0.097 0.000 0.950 56 S CB -0.030 63.122 63.200 -0.080 0.000 0.784 56 S HN 0.518 nan 8.310 nan 0.000 0.504 57 T N 2.455 116.897 114.554 -0.187 0.000 2.792 57 T HA 0.687 5.039 4.350 0.004 0.000 0.280 57 T C -0.752 173.841 174.700 -0.179 0.000 0.990 57 T CA -0.444 61.569 62.100 -0.145 0.000 0.960 57 T CB 1.209 70.031 68.868 -0.077 0.000 0.939 57 T HN 0.221 nan 8.240 nan 0.000 0.439 58 I N 3.915 124.416 120.570 -0.114 0.000 2.503 58 I HA 0.358 4.530 4.170 0.004 0.000 0.282 58 I C -0.722 175.226 176.117 -0.283 0.000 1.059 58 I CA -0.905 60.276 61.300 -0.199 0.000 1.081 58 I CB 1.483 39.365 38.000 -0.196 0.000 1.210 58 I HN 0.408 nan 8.210 nan 0.000 0.450 59 N N 5.521 124.085 118.700 -0.226 0.000 2.405 59 N HA 0.572 5.314 4.740 0.004 0.000 0.299 59 N C -1.168 174.110 175.510 -0.386 0.000 1.075 59 N CA -0.460 52.511 53.050 -0.131 0.000 0.884 59 N CB 1.858 40.470 38.487 0.208 0.000 1.194 59 N HN 0.353 nan 8.380 nan 0.000 0.491 60 Y N -1.037 119.294 120.300 0.051 0.000 2.659 60 Y HA 0.398 4.947 4.550 -0.001 0.000 0.333 60 Y C 1.120 176.974 175.900 -0.076 0.000 1.064 60 Y CA -0.981 57.029 58.100 -0.150 0.000 1.141 60 Y CB 1.003 39.456 38.460 -0.011 0.000 1.316 60 Y HN 0.255 nan 8.280 nan 0.000 0.509 61 T N 2.006 116.573 114.554 0.021 0.000 2.910 61 T HA 0.284 4.636 4.350 0.004 0.000 0.293 61 T C -2.622 172.219 174.700 0.235 0.000 1.015 61 T CA -1.787 60.428 62.100 0.193 0.000 1.094 61 T CB 0.247 69.189 68.868 0.124 0.000 0.968 61 T HN 0.233 nan 8.240 nan 0.000 0.521 62 P HA 0.154 nan 4.420 nan 0.000 0.254 62 P C -1.013 176.379 177.300 0.153 0.000 1.186 62 P CA 0.251 63.456 63.100 0.175 0.000 0.868 62 P CB -0.128 31.664 31.700 0.155 0.000 0.856 63 S N 2.400 118.181 115.700 0.135 0.000 2.588 63 S HA 0.448 4.920 4.470 0.004 0.000 0.269 63 S C -0.592 174.024 174.600 0.028 0.000 1.157 63 S CA -1.078 57.184 58.200 0.103 0.000 0.824 63 S CB 0.471 63.789 63.200 0.195 0.000 1.126 63 S HN 0.102 nan 8.310 nan 0.000 0.464 64 L N 2.140 123.343 121.223 -0.033 0.000 2.554 64 L HA 0.071 4.413 4.340 0.004 0.000 0.293 64 L C 1.601 178.418 176.870 -0.089 0.000 1.252 64 L CA -0.202 54.599 54.840 -0.066 0.000 0.862 64 L CB 0.191 42.189 42.059 -0.101 0.000 1.113 64 L HN 0.839 nan 8.230 nan 0.000 0.510 65 K N 1.255 121.617 120.400 -0.063 0.000 1.976 65 K HA -0.255 4.067 4.320 0.004 0.000 0.233 65 K C 0.913 177.446 176.600 -0.111 0.000 1.032 65 K CA 2.073 58.324 56.287 -0.060 0.000 1.032 65 K CB -0.269 32.204 32.500 -0.044 0.000 0.733 65 K HN 0.628 nan 8.250 nan 0.000 0.448 66 D N -0.192 120.125 120.400 -0.138 0.000 3.058 66 D HA 0.035 4.677 4.640 0.004 0.000 0.272 66 D C 0.671 176.810 176.300 -0.270 0.000 1.350 66 D CA 0.001 53.895 54.000 -0.177 0.000 0.863 66 D CB 0.323 41.050 40.800 -0.122 0.000 1.064 66 D HN -0.004 nan 8.370 nan 0.000 0.488 67 K N -0.277 119.888 120.400 -0.392 0.000 2.103 67 K HA 0.036 4.358 4.320 0.004 0.000 0.204 67 K C -0.152 175.942 176.600 -0.843 0.000 1.052 67 K CA 0.965 56.855 56.287 -0.661 0.000 0.945 67 K CB 0.123 32.123 32.500 -0.834 0.000 0.722 67 K HN 0.079 nan 8.250 nan 0.000 0.443 68 F N 0.329 120.071 119.950 -0.347 0.000 2.540 68 F HA 0.428 4.956 4.527 0.002 0.000 0.317 68 F C -0.350 175.189 175.800 -0.434 0.000 1.104 68 F CA -1.237 56.535 58.000 -0.380 0.000 0.913 68 F CB 1.673 40.429 39.000 -0.407 0.000 1.170 68 F HN -0.303 nan 8.300 nan 0.000 0.450 69 I N 5.017 125.586 120.570 -0.001 0.000 2.437 69 I HA 0.332 4.504 4.170 0.004 0.000 0.279 69 I C -0.211 176.016 176.117 0.185 0.000 1.028 69 I CA -0.574 60.770 61.300 0.074 0.000 1.142 69 I CB 1.080 39.096 38.000 0.026 0.000 1.266 69 I HN 0.512 nan 8.210 nan 0.000 0.461 70 I N 5.761 126.564 120.570 0.389 0.000 2.474 70 I HA 0.291 4.463 4.170 0.004 0.000 0.287 70 I C 0.655 176.936 176.117 0.274 0.000 1.048 70 I CA 0.247 61.747 61.300 0.334 0.000 1.383 70 I CB 1.141 39.359 38.000 0.363 0.000 1.412 70 I HN 0.651 nan 8.210 nan 0.000 0.531 71 S N 5.615 121.501 115.700 0.310 0.000 2.625 71 S HA 0.865 5.337 4.470 0.004 0.000 0.271 71 S C -0.935 173.885 174.600 0.367 0.000 1.161 71 S CA -1.184 57.184 58.200 0.280 0.000 0.820 71 S CB 2.320 65.657 63.200 0.228 0.000 1.137 71 S HN 0.731 nan 8.310 nan 0.000 0.470 72 R N -0.127 120.546 120.500 0.289 0.000 2.604 72 R HA 0.705 5.047 4.340 0.004 0.000 0.281 72 R C -2.176 174.267 176.300 0.238 0.000 1.020 72 R CA -0.643 55.610 56.100 0.255 0.000 0.899 72 R CB 1.249 31.675 30.300 0.210 0.000 1.205 72 R HN 0.510 nan 8.270 nan 0.000 0.450 73 D N 1.729 122.261 120.400 0.221 0.000 2.454 73 D HA 0.216 4.858 4.640 0.004 0.000 0.225 73 D C -0.126 176.192 176.300 0.029 0.000 1.081 73 D CA -0.484 53.611 54.000 0.159 0.000 0.864 73 D CB 0.937 41.883 40.800 0.244 0.000 1.040 73 D HN 0.552 nan 8.370 nan 0.000 0.517 74 N N 2.510 121.245 118.700 0.059 0.000 2.205 74 N HA -0.148 4.594 4.740 0.004 0.000 0.186 74 N C 1.371 176.860 175.510 -0.034 0.000 1.015 74 N CA 1.133 54.215 53.050 0.054 0.000 0.862 74 N CB 0.168 38.705 38.487 0.084 0.000 0.986 74 N HN 0.552 nan 8.380 nan 0.000 0.429 75 A N 0.846 123.648 122.820 -0.030 0.000 1.898 75 A HA 0.003 4.325 4.320 0.004 0.000 0.214 75 A C 1.967 179.500 177.584 -0.085 0.000 1.183 75 A CA 0.938 52.949 52.037 -0.044 0.000 0.622 75 A CB -0.093 18.897 19.000 -0.017 0.000 0.824 75 A HN 0.163 nan 8.150 nan 0.000 0.444 76 K N -0.462 119.885 120.400 -0.088 0.000 2.487 76 K HA 0.027 4.349 4.320 0.004 0.000 0.192 76 K C -0.620 175.833 176.600 -0.246 0.000 1.027 76 K CA 0.488 56.709 56.287 -0.110 0.000 1.054 76 K CB 0.069 32.550 32.500 -0.032 0.000 0.824 76 K HN 0.320 nan 8.250 nan 0.000 0.510 77 D N 1.058 121.204 120.400 -0.423 0.000 2.716 77 D HA -0.118 4.524 4.640 0.004 0.000 0.239 77 D C -1.106 174.598 176.300 -0.992 0.000 1.125 77 D CA 1.189 54.617 54.000 -0.952 0.000 0.681 77 D CB -1.233 39.168 40.800 -0.665 0.000 1.070 77 D HN 0.134 nan 8.370 nan 0.000 0.432 78 T N -0.101 114.050 114.554 -0.672 0.000 2.876 78 T HA 0.648 5.000 4.350 0.004 0.000 0.289 78 T C -0.404 174.050 174.700 -0.409 0.000 1.014 78 T CA -0.779 61.028 62.100 -0.488 0.000 0.986 78 T CB 2.283 70.887 68.868 -0.440 0.000 1.021 78 T HN 0.119 nan 8.240 nan 0.000 0.458 79 L N 2.999 124.039 121.223 -0.306 0.000 2.322 79 L HA 0.685 5.027 4.340 0.004 0.000 0.281 79 L C -1.676 175.116 176.870 -0.131 0.000 1.014 79 L CA -0.505 54.264 54.840 -0.118 0.000 0.815 79 L CB 0.649 42.717 42.059 0.016 0.000 1.247 79 L HN 0.651 nan 8.230 nan 0.000 0.421 80 Y N 4.741 125.312 120.300 0.452 0.000 2.567 80 Y HA 0.763 5.315 4.550 0.003 0.000 0.333 80 Y C -0.684 175.349 175.900 0.221 0.000 1.106 80 Y CA -0.961 57.343 58.100 0.339 0.000 1.157 80 Y CB 1.797 40.340 38.460 0.139 0.000 1.277 80 Y HN 0.562 nan 8.280 nan 0.000 0.490 81 L N 1.498 122.656 121.223 -0.109 0.000 2.516 81 L HA 0.450 4.792 4.340 0.004 0.000 0.267 81 L C -1.700 174.991 176.870 -0.298 0.000 0.957 81 L CA -0.624 53.935 54.840 -0.468 0.000 0.860 81 L CB 2.067 43.222 42.059 -1.506 0.000 1.265 81 L HN 0.679 nan 8.230 nan 0.000 0.403 82 Q N 5.456 125.176 119.800 -0.133 0.000 2.290 82 Q HA 0.699 5.041 4.340 0.004 0.000 0.259 82 Q C -1.096 174.860 176.000 -0.073 0.000 0.941 82 Q CA -0.421 55.319 55.803 -0.106 0.000 0.912 82 Q CB 2.386 31.084 28.738 -0.067 0.000 1.244 82 Q HN 0.642 nan 8.270 nan 0.000 0.441 83 I N 1.071 121.580 120.570 -0.102 0.000 2.493 83 I HA 0.476 4.648 4.170 0.004 0.000 0.298 83 I C -0.251 175.783 176.117 -0.137 0.000 0.998 83 I CA -0.606 60.640 61.300 -0.090 0.000 1.137 83 I CB 1.950 39.925 38.000 -0.042 0.000 1.310 83 I HN 0.508 nan 8.210 nan 0.000 0.445 84 S N 3.806 119.393 115.700 -0.189 0.000 2.599 84 S HA 0.517 4.989 4.470 0.004 0.000 0.287 84 S C -0.942 173.563 174.600 -0.158 0.000 1.105 84 S CA -1.102 57.006 58.200 -0.154 0.000 0.899 84 S CB 1.649 64.758 63.200 -0.151 0.000 1.100 84 S HN 0.489 nan 8.310 nan 0.000 0.482 85 K N 0.759 121.091 120.400 -0.113 0.000 4.814 85 K HA -0.109 4.213 4.320 0.004 0.000 0.295 85 K C -0.791 175.753 176.600 -0.093 0.000 0.828 85 K CA 0.174 56.404 56.287 -0.095 0.000 0.895 85 K CB -2.107 30.332 32.500 -0.100 0.000 1.810 85 K HN 0.583 nan 8.250 nan 0.000 0.418 86 V N 3.538 123.412 119.914 -0.066 0.000 2.405 86 V HA 0.147 4.269 4.120 0.004 0.000 0.264 86 V C 1.462 177.542 176.094 -0.022 0.000 1.048 86 V CA -0.330 61.944 62.300 -0.043 0.000 0.966 86 V CB 0.593 32.401 31.823 -0.024 0.000 1.015 86 V HN 0.557 nan 8.190 nan 0.000 0.477 87 R N 3.653 124.142 120.500 -0.018 0.000 2.524 87 R HA 0.383 4.725 4.340 0.004 0.000 0.236 87 R C 1.243 177.557 176.300 0.024 0.000 1.240 87 R CA 0.076 56.175 56.100 -0.001 0.000 1.111 87 R CB 0.570 30.865 30.300 -0.008 0.000 1.436 87 R HN 0.546 nan 8.270 nan 0.000 0.573 88 S N -0.920 114.798 115.700 0.030 0.000 2.527 88 S HA -0.012 4.460 4.470 0.004 0.000 0.222 88 S C 0.957 175.592 174.600 0.058 0.000 0.985 88 S CA 0.266 58.494 58.200 0.047 0.000 0.921 88 S CB 0.065 63.292 63.200 0.044 0.000 0.772 88 S HN 0.657 nan 8.310 nan 0.000 0.529 89 E N 2.022 122.255 120.200 0.054 0.000 2.401 89 E HA -0.026 4.326 4.350 0.004 0.000 0.199 89 E C 0.749 177.404 176.600 0.092 0.000 1.023 89 E CA 0.750 57.189 56.400 0.065 0.000 0.859 89 E CB -0.311 29.425 29.700 0.060 0.000 0.780 89 E HN 0.557 nan 8.360 nan 0.000 0.523 90 D N -0.400 120.067 120.400 0.111 0.000 2.340 90 D HA -0.016 4.626 4.640 0.004 0.000 0.220 90 D C -0.120 176.302 176.300 0.202 0.000 1.039 90 D CA 0.377 54.489 54.000 0.187 0.000 0.866 90 D CB 0.040 40.945 40.800 0.176 0.000 0.913 90 D HN -0.039 nan 8.370 nan 0.000 0.523 91 T N 1.492 116.123 114.554 0.128 0.000 2.775 91 T HA 0.484 4.836 4.350 0.004 0.000 0.287 91 T C 0.078 174.827 174.700 0.081 0.000 0.909 91 T CA -0.058 62.111 62.100 0.115 0.000 1.081 91 T CB 0.342 69.264 68.868 0.090 0.000 0.891 91 T HN 0.122 nan 8.240 nan 0.000 0.544 92 A N 3.611 126.482 122.820 0.084 0.000 2.536 92 A HA 0.747 5.070 4.320 0.004 0.000 0.293 92 A C -1.728 175.828 177.584 -0.046 0.000 1.119 92 A CA -0.883 51.126 52.037 -0.047 0.000 0.654 92 A CB 0.837 19.711 19.000 -0.210 0.000 1.291 92 A HN 0.665 nan 8.150 nan 0.000 0.439 93 L N -0.107 121.034 121.223 -0.137 0.000 2.325 93 L HA 0.786 5.128 4.340 0.004 0.000 0.279 93 L C -1.605 175.114 176.870 -0.253 0.000 1.054 93 L CA -0.166 54.596 54.840 -0.129 0.000 0.804 93 L CB 0.928 42.874 42.059 -0.189 0.000 1.200 93 L HN 0.573 nan 8.230 nan 0.000 0.436 94 Y N 4.120 124.342 120.300 -0.130 0.000 2.341 94 Y HA 0.526 5.078 4.550 0.003 0.000 0.338 94 Y C -1.068 174.859 175.900 0.046 0.000 0.965 94 Y CA -0.164 57.953 58.100 0.028 0.000 1.108 94 Y CB 1.479 39.993 38.460 0.091 0.000 1.180 94 Y HN 0.470 nan 8.280 nan 0.000 0.458 95 Y N 2.129 122.652 120.300 0.372 0.000 2.409 95 Y HA 0.522 5.074 4.550 0.003 0.000 0.339 95 Y C 0.415 176.382 175.900 0.112 0.000 1.033 95 Y CA -1.295 56.964 58.100 0.266 0.000 1.094 95 Y CB 1.146 39.776 38.460 0.284 0.000 1.210 95 Y HN 0.716 nan 8.280 nan 0.000 0.456 96 c N 0.608 119.204 118.600 -0.007 0.000 2.325 96 c HA 1.014 5.586 4.570 0.004 0.000 0.370 96 c C -0.002 173.920 174.090 -0.280 0.000 1.217 96 c CA -0.744 55.305 56.329 -0.467 0.000 2.254 96 c CB 0.532 42.515 42.510 -0.879 0.000 2.282 96 c HN 1.063 nan 8.230 nan 0.000 0.564 97 A N 1.226 123.839 122.820 -0.344 0.000 2.565 97 A HA 0.698 5.020 4.320 0.004 0.000 0.298 97 A C -0.744 176.713 177.584 -0.211 0.000 1.062 97 A CA -0.504 51.330 52.037 -0.338 0.000 0.723 97 A CB 0.921 19.543 19.000 -0.631 0.000 1.282 97 A HN 1.110 nan 8.150 nan 0.000 0.400 98 R N 3.208 123.576 120.500 -0.220 0.000 2.297 98 R HA 0.617 4.959 4.340 0.004 0.000 0.308 98 R C -1.272 174.964 176.300 -0.107 0.000 1.029 98 R CA -0.444 55.511 56.100 -0.241 0.000 0.929 98 R CB 0.392 30.339 30.300 -0.588 0.000 1.046 98 R HN 0.706 nan 8.270 nan 0.000 0.461 99 L N 5.078 126.309 121.223 0.013 0.000 2.312 99 L HA 0.460 4.802 4.340 0.004 0.000 0.281 99 L C -0.326 176.562 176.870 0.030 0.000 1.070 99 L CA -0.526 54.331 54.840 0.028 0.000 0.805 99 L CB 0.829 42.950 42.059 0.104 0.000 1.174 99 L HN 0.695 nan 8.230 nan 0.000 0.434 100 Y N 1.865 121.907 120.300 -0.430 0.000 2.974 100 Y HA 0.589 5.142 4.550 0.005 0.000 0.310 100 Y C -1.178 173.774 175.900 -1.579 0.000 1.526 100 Y CA -0.818 56.768 58.100 -0.856 0.000 1.087 100 Y CB 2.363 40.434 38.460 -0.649 0.000 1.404 100 Y HN 0.507 nan 8.280 nan 0.000 0.491 101 Y N -1.651 118.197 120.300 -0.754 0.000 2.713 101 Y HA 0.688 5.240 4.550 0.003 0.000 0.335 101 Y C -0.296 175.535 175.900 -0.115 0.000 1.222 101 Y CA -0.663 57.011 58.100 -0.709 0.000 1.061 101 Y CB 0.950 38.697 38.460 -1.190 0.000 1.314 101 Y HN 0.555 nan 8.280 nan 0.000 0.453 102 G N -0.214 108.714 108.800 0.215 0.000 2.613 102 G HA2 0.038 4.000 3.960 0.004 0.000 0.218 102 G HA3 0.038 4.000 3.960 0.004 0.000 0.218 102 G C 0.139 175.177 174.900 0.230 0.000 1.508 102 G CA 0.076 45.194 45.100 0.029 0.000 0.788 102 G HN 0.567 nan 8.290 nan 0.000 0.603 103 Y N 1.200 121.598 120.300 0.165 0.000 2.544 103 Y HA 0.309 4.860 4.550 0.003 0.000 0.286 103 Y C 2.096 177.932 175.900 -0.107 0.000 1.141 103 Y CA -0.045 58.106 58.100 0.084 0.000 1.299 103 Y CB 0.022 38.581 38.460 0.165 0.000 1.030 103 Y HN 0.449 nan 8.280 nan 0.000 0.543 104 G N -0.981 107.804 108.800 -0.025 0.000 2.145 104 G HA2 -0.253 3.709 3.960 0.004 0.000 0.176 104 G HA3 -0.253 3.709 3.960 0.004 0.000 0.176 104 G C -0.687 173.944 174.900 -0.449 0.000 1.013 104 G CA -0.646 44.105 45.100 -0.581 0.000 0.689 104 G HN 0.319 nan 8.290 nan 0.000 0.506 105 Y N -0.237 120.081 120.300 0.031 0.000 2.593 105 Y HA 0.553 5.106 4.550 0.004 0.000 0.331 105 Y C 0.542 176.534 175.900 0.153 0.000 0.986 105 Y CA -1.418 56.763 58.100 0.135 0.000 1.262 105 Y CB 0.347 38.877 38.460 0.117 0.000 1.098 105 Y HN 0.234 nan 8.280 nan 0.000 0.506 106 W N 3.959 125.234 121.300 -0.042 0.000 2.181 106 W HA 0.239 4.903 4.660 0.007 0.000 0.335 106 W C -0.123 176.287 176.519 -0.182 0.000 1.310 106 W CA -0.557 56.675 57.345 -0.187 0.000 1.226 106 W CB -0.053 29.178 29.460 -0.382 0.000 1.155 106 W HN 0.452 nan 8.180 nan 0.000 0.565 107 Y N -0.577 119.730 120.300 0.012 0.000 2.630 107 Y HA 0.707 5.260 4.550 0.005 0.000 0.337 107 Y C -1.001 174.776 175.900 -0.204 0.000 1.051 107 Y CA -3.108 54.945 58.100 -0.078 0.000 1.121 107 Y CB 0.476 38.962 38.460 0.043 0.000 1.299 107 Y HN 0.198 nan 8.280 nan 0.000 0.498 108 F N 2.172 122.347 119.950 0.375 0.000 2.405 108 F HA 0.188 4.716 4.527 0.003 0.000 0.358 108 F C 1.148 177.172 175.800 0.374 0.000 1.151 108 F CA -0.219 57.884 58.000 0.173 0.000 1.161 108 F CB 0.407 39.400 39.000 -0.012 0.000 1.245 108 F HN 0.716 nan 8.300 nan 0.000 0.545 109 D N 2.358 122.975 120.400 0.362 0.000 2.081 109 D HA -0.103 4.539 4.640 0.004 0.000 0.194 109 D C 0.081 176.542 176.300 0.269 0.000 0.986 109 D CA 1.472 55.694 54.000 0.370 0.000 0.837 109 D CB 0.354 41.268 40.800 0.190 0.000 0.985 109 D HN 0.101 nan 8.370 nan 0.000 0.448 110 V N 0.952 120.926 119.914 0.101 0.000 2.443 110 V HA 0.338 4.460 4.120 0.004 0.000 0.293 110 V C -0.781 175.394 176.094 0.135 0.000 1.021 110 V CA -1.025 61.349 62.300 0.123 0.000 0.848 110 V CB 1.031 32.807 31.823 -0.078 0.000 0.998 110 V HN 0.109 nan 8.190 nan 0.000 0.424 111 W N 2.360 123.643 121.300 -0.028 0.000 2.332 111 W HA 0.782 5.446 4.660 0.005 0.000 0.351 111 W C 0.878 177.417 176.519 0.033 0.000 1.195 111 W CA -0.204 57.131 57.345 -0.018 0.000 1.334 111 W CB 0.883 30.273 29.460 -0.117 0.000 1.206 111 W HN 0.750 nan 8.180 nan 0.000 0.637 112 G N -0.285 108.710 108.800 0.325 0.000 2.753 112 G HA2 0.511 4.473 3.960 0.004 0.000 0.285 112 G HA3 0.511 4.473 3.960 0.004 0.000 0.285 112 G C 0.437 175.556 174.900 0.364 0.000 1.344 112 G CA -0.273 44.985 45.100 0.264 0.000 1.050 112 G HN 0.632 nan 8.290 nan 0.000 0.532 113 A N -1.745 121.222 122.820 0.246 0.000 2.067 113 A HA 0.485 4.807 4.320 0.004 0.000 0.219 113 A C 1.588 179.259 177.584 0.146 0.000 1.158 113 A CA 1.788 53.954 52.037 0.215 0.000 0.661 113 A CB -1.035 18.037 19.000 0.120 0.000 0.801 113 A HN 2.579 nan 8.150 nan 0.000 0.452 114 G N -2.300 106.543 108.800 0.073 0.000 2.756 114 G HA2 0.261 4.223 3.960 0.004 0.000 0.678 114 G HA3 0.261 4.223 3.960 0.004 0.000 0.678 114 G C -0.338 174.548 174.900 -0.024 0.000 1.349 114 G CA -0.301 44.681 45.100 -0.195 0.000 0.847 114 G HN 1.518 nan 8.290 nan 0.000 0.548 115 T N -1.823 112.735 114.554 0.007 0.000 2.894 115 T HA 0.739 5.091 4.350 0.004 0.000 0.309 115 T C -0.370 174.366 174.700 0.059 0.000 1.208 115 T CA -0.141 61.982 62.100 0.038 0.000 1.016 115 T CB 1.987 70.894 68.868 0.066 0.000 1.192 115 T HN 1.121 nan 8.240 nan 0.000 0.491 116 T N 1.473 116.048 114.554 0.037 0.000 2.837 116 T HA 0.607 4.959 4.350 0.004 0.000 0.285 116 T C -0.319 174.424 174.700 0.072 0.000 0.984 116 T CA -0.658 61.473 62.100 0.053 0.000 1.049 116 T CB 1.277 70.149 68.868 0.007 0.000 0.947 116 T HN 0.554 nan 8.240 nan 0.000 0.472 117 V N 3.706 123.699 119.914 0.131 0.000 2.378 117 V HA 0.378 4.500 4.120 0.004 0.000 0.288 117 V C 0.082 176.232 176.094 0.094 0.000 1.016 117 V CA -0.722 61.644 62.300 0.110 0.000 0.840 117 V CB 1.617 33.535 31.823 0.158 0.000 0.994 117 V HN 1.038 nan 8.190 nan 0.000 0.431 118 T N 4.658 119.244 114.554 0.053 0.000 2.749 118 T HA 0.452 4.804 4.350 0.004 0.000 0.287 118 T C -0.147 174.599 174.700 0.077 0.000 0.970 118 T CA -0.394 61.740 62.100 0.057 0.000 0.980 118 T CB 1.330 70.198 68.868 0.001 0.000 0.924 118 T HN 0.330 nan 8.240 nan 0.000 0.456 119 V N 3.152 123.120 119.914 0.090 0.000 2.304 119 V HA 0.663 4.785 4.120 0.004 0.000 0.269 119 V C 0.277 176.430 176.094 0.099 0.000 1.036 119 V CA -0.391 61.958 62.300 0.081 0.000 0.840 119 V CB 0.437 32.298 31.823 0.063 0.000 1.036 119 V HN 0.918 nan 8.190 nan 0.000 0.466 120 S N 2.305 118.078 115.700 0.121 0.000 2.565 120 S HA 0.425 4.897 4.470 0.004 0.000 0.269 120 S C 0.809 175.454 174.600 0.075 0.000 1.153 120 S CA 0.058 58.328 58.200 0.115 0.000 0.835 120 S CB 2.281 65.611 63.200 0.216 0.000 1.122 120 S HN 0.769 nan 8.310 nan 0.000 0.462 121 S N 1.232 116.934 115.700 0.004 0.000 2.558 121 S HA 0.339 4.811 4.470 0.004 0.000 0.217 121 S C 0.872 175.422 174.600 -0.084 0.000 0.975 121 S CA 0.206 58.389 58.200 -0.028 0.000 0.912 121 S CB -0.245 62.931 63.200 -0.040 0.000 0.776 121 S HN 1.021 nan 8.310 nan 0.000 0.526 122 A N 1.832 124.540 122.820 -0.186 0.000 2.540 122 A HA 0.377 4.699 4.320 0.004 0.000 0.239 122 A C 0.300 177.752 177.584 -0.220 0.000 1.061 122 A CA -0.016 51.748 52.037 -0.454 0.000 0.758 122 A CB 0.021 18.253 19.000 -1.279 0.000 0.991 122 A HN 0.294 nan 8.150 nan 0.000 0.502 123 K N 0.954 121.246 120.400 -0.180 0.000 2.118 123 K HA 0.382 4.704 4.320 0.004 0.000 0.264 123 K C 0.098 176.791 176.600 0.155 0.000 1.000 123 K CA 0.068 56.361 56.287 0.010 0.000 0.929 123 K CB 0.843 33.334 32.500 -0.015 0.000 1.021 123 K HN 0.656 nan 8.250 nan 0.000 0.463 124 T N 2.812 117.485 114.554 0.197 0.000 2.792 124 T HA 0.091 4.443 4.350 0.004 0.000 0.286 124 T C -0.495 174.322 174.700 0.195 0.000 0.970 124 T CA 0.309 62.555 62.100 0.242 0.000 1.187 124 T CB -0.138 68.841 68.868 0.185 0.000 0.915 124 T HN 0.454 nan 8.240 nan 0.000 0.529 125 T N 6.977 121.674 114.554 0.239 0.000 2.937 125 T HA 0.426 4.778 4.350 0.004 0.000 0.297 125 T C -2.498 172.277 174.700 0.124 0.000 0.991 125 T CA -1.311 60.879 62.100 0.151 0.000 0.990 125 T CB 1.960 70.894 68.868 0.110 0.000 0.991 125 T HN 0.281 nan 8.240 nan 0.000 0.440 126 P HA 0.370 nan 4.420 nan 0.000 0.273 126 P C -2.858 174.417 177.300 -0.041 0.000 1.250 126 P CA -1.446 61.677 63.100 0.038 0.000 0.793 126 P CB -0.143 31.595 31.700 0.062 0.000 1.011 127 P HA 0.290 nan 4.420 nan 0.000 0.287 127 P C -0.796 176.398 177.300 -0.177 0.000 1.290 127 P CA -0.723 62.284 63.100 -0.155 0.000 0.889 127 P CB 1.024 32.494 31.700 -0.383 0.000 1.190 128 S N -0.109 115.443 115.700 -0.248 0.000 2.480 128 S HA 0.432 4.904 4.470 0.004 0.000 0.286 128 S C -0.144 174.065 174.600 -0.652 0.000 1.180 128 S CA -0.550 57.398 58.200 -0.420 0.000 1.075 128 S CB 0.387 63.322 63.200 -0.442 0.000 0.996 128 S HN 0.188 nan 8.310 nan 0.000 0.487 129 V N 3.842 123.471 119.914 -0.475 0.000 2.394 129 V HA 0.425 4.547 4.120 0.004 0.000 0.282 129 V C -1.283 174.720 176.094 -0.152 0.000 1.031 129 V CA -0.740 61.351 62.300 -0.348 0.000 0.881 129 V CB 0.121 31.830 31.823 -0.189 0.000 0.982 129 V HN 0.734 nan 8.190 nan 0.000 0.451 130 Y N 5.742 126.032 120.300 -0.016 0.000 2.447 130 Y HA 0.463 5.015 4.550 0.004 0.000 0.325 130 Y C -2.256 173.659 175.900 0.025 0.000 0.976 130 Y CA -3.667 54.438 58.100 0.008 0.000 1.280 130 Y CB 1.444 39.912 38.460 0.013 0.000 1.104 130 Y HN 0.493 nan 8.280 nan 0.000 0.486 131 P HA 0.060 nan 4.420 nan 0.000 0.265 131 P C -0.436 176.945 177.300 0.135 0.000 1.193 131 P CA 0.322 63.513 63.100 0.151 0.000 0.765 131 P CB 1.195 32.979 31.700 0.141 0.000 0.823 132 L N 2.358 123.656 121.223 0.125 0.000 2.387 132 L HA 0.500 4.842 4.340 0.004 0.000 0.259 132 L C 0.518 177.417 176.870 0.048 0.000 1.050 132 L CA -0.734 54.158 54.840 0.087 0.000 0.922 132 L CB 0.936 43.046 42.059 0.085 0.000 1.280 132 L HN 0.318 nan 8.230 nan 0.000 0.449 133 A N 3.772 126.642 122.820 0.084 0.000 2.290 133 A HA 0.810 5.132 4.320 0.004 0.000 0.310 133 A C -2.323 175.337 177.584 0.128 0.000 1.202 133 A CA -1.311 50.800 52.037 0.123 0.000 0.837 133 A CB 0.350 19.533 19.000 0.305 0.000 1.139 133 A HN 0.320 nan 8.150 nan 0.000 0.509 134 P HA 0.311 nan 4.420 nan 0.000 0.273 134 P C 0.884 178.241 177.300 0.096 0.000 1.250 134 P CA 0.274 63.420 63.100 0.077 0.000 0.793 134 P CB 0.350 32.085 31.700 0.059 0.000 1.011 135 G N 0.374 109.210 108.800 0.061 0.000 3.291 135 G HA2 -0.234 3.728 3.960 0.004 0.000 0.224 135 G HA3 -0.234 3.728 3.960 0.004 0.000 0.224 135 G C 1.365 176.297 174.900 0.054 0.000 1.178 135 G CA 0.450 45.579 45.100 0.049 0.000 0.862 135 G HN 0.479 nan 8.290 nan 0.000 0.546 136 S N 1.115 116.839 115.700 0.039 0.000 2.380 136 S HA -0.161 4.312 4.470 0.004 0.000 0.229 136 S C 2.121 176.742 174.600 0.034 0.000 1.050 136 S CA 1.807 60.027 58.200 0.033 0.000 1.100 136 S CB -0.562 62.651 63.200 0.022 0.000 0.984 136 S HN 1.642 nan 8.310 nan 0.000 0.434 137 A N 1.133 123.971 122.820 0.030 0.000 2.899 137 A HA 0.566 4.888 4.320 0.004 0.000 0.287 137 A C 0.480 178.090 177.584 0.044 0.000 1.715 137 A CA 0.377 52.432 52.037 0.030 0.000 1.393 137 A CB -0.795 18.218 19.000 0.022 0.000 1.070 137 A HN 0.660 nan 8.150 nan 0.000 0.587 138 A N 2.758 125.612 122.820 0.057 0.000 3.092 138 A HA 0.393 4.715 4.320 0.004 0.000 0.278 138 A C 1.446 179.078 177.584 0.079 0.000 1.956 138 A CA 0.414 52.506 52.037 0.091 0.000 1.501 138 A CB -1.020 18.049 19.000 0.115 0.000 0.977 138 A HN 1.830 nan 8.150 nan 0.000 0.607 139 A N 1.783 124.640 122.820 0.062 0.000 1.969 139 A HA 0.247 4.569 4.320 0.004 0.000 0.197 139 A C 1.331 178.945 177.584 0.050 0.000 1.462 139 A CA 0.659 52.724 52.037 0.046 0.000 1.363 139 A CB -1.336 17.685 19.000 0.035 0.000 0.696 139 A HN 1.989 nan 8.150 nan 0.000 0.597 140 A N -0.737 122.124 122.820 0.067 0.000 2.522 140 A HA 0.324 4.646 4.320 0.004 0.000 0.275 140 A C 1.206 178.815 177.584 0.042 0.000 1.058 140 A CA 0.921 53.000 52.037 0.070 0.000 0.880 140 A CB -0.696 18.345 19.000 0.068 0.000 0.946 140 A HN 1.453 nan 8.150 nan 0.000 0.526 141 A N 2.554 125.395 122.820 0.036 0.000 2.713 141 A HA 0.577 4.899 4.320 0.004 0.000 0.212 141 A C 1.971 179.565 177.584 0.016 0.000 2.263 141 A CA 0.999 53.048 52.037 0.021 0.000 1.645 141 A CB -0.470 18.538 19.000 0.014 0.000 1.159 141 A HN 0.662 nan 8.150 nan 0.000 0.394 142 S N -0.866 114.839 115.700 0.008 0.000 2.289 142 S HA 0.314 4.786 4.470 0.004 0.000 0.193 142 S C 0.424 175.025 174.600 0.001 0.000 1.002 142 S CA 0.492 58.693 58.200 0.002 0.000 0.951 142 S CB -0.212 62.984 63.200 -0.006 0.000 0.920 142 S HN 0.407 nan 8.310 nan 0.000 0.502 143 M N 2.460 122.053 119.600 -0.012 0.000 2.088 143 M HA 0.422 4.904 4.480 0.004 0.000 0.346 143 M C -0.773 175.508 176.300 -0.032 0.000 1.111 143 M CA -0.315 54.968 55.300 -0.029 0.000 1.017 143 M CB 0.898 33.467 32.600 -0.051 0.000 1.568 143 M HN 0.102 nan 8.290 nan 0.000 0.445 144 V N 4.166 124.065 119.914 -0.025 0.000 2.498 144 V HA 0.302 4.424 4.120 0.004 0.000 0.279 144 V C 0.104 176.114 176.094 -0.140 0.000 1.048 144 V CA 0.132 62.414 62.300 -0.031 0.000 0.967 144 V CB 1.645 33.515 31.823 0.078 0.000 0.988 144 V HN 0.894 nan 8.190 nan 0.000 0.473 145 T N 8.280 122.745 114.554 -0.147 0.000 2.767 145 T HA 0.575 4.927 4.350 0.004 0.000 0.288 145 T C -0.211 174.326 174.700 -0.271 0.000 0.963 145 T CA -0.064 61.917 62.100 -0.198 0.000 1.019 145 T CB 0.340 69.135 68.868 -0.122 0.000 0.923 145 T HN 0.507 nan 8.240 nan 0.000 0.468 146 L N 2.228 123.240 121.223 -0.352 0.000 2.211 146 L HA 1.001 5.343 4.340 0.004 0.000 0.259 146 L C 0.592 177.372 176.870 -0.149 0.000 1.031 146 L CA -1.139 53.486 54.840 -0.359 0.000 0.877 146 L CB 1.984 43.683 42.059 -0.600 0.000 1.457 146 L HN 0.791 nan 8.230 nan 0.000 0.466 147 G N -0.771 108.063 108.800 0.057 0.000 2.338 147 G HA2 0.464 4.426 3.960 0.004 0.000 0.295 147 G HA3 0.464 4.426 3.960 0.004 0.000 0.295 147 G C -1.723 173.383 174.900 0.344 0.000 1.461 147 G CA -0.388 44.915 45.100 0.338 0.000 0.817 147 G HN 0.890 nan 8.290 nan 0.000 0.556 148 c N -0.914 117.862 118.600 0.293 0.000 2.889 148 c HA 0.893 5.466 4.570 0.004 0.000 0.307 148 c C -0.647 173.497 174.090 0.090 0.000 1.251 148 c CA -1.204 55.200 56.329 0.126 0.000 1.593 148 c CB 0.996 43.502 42.510 -0.007 0.000 2.104 148 c HN 0.855 nan 8.230 nan 0.000 0.476 149 L N 2.599 123.870 121.223 0.081 0.000 2.276 149 L HA 0.619 4.961 4.340 0.004 0.000 0.286 149 L C -0.275 176.543 176.870 -0.086 0.000 1.024 149 L CA -0.110 54.763 54.840 0.055 0.000 0.826 149 L CB 1.408 43.569 42.059 0.170 0.000 1.211 149 L HN 0.748 nan 8.230 nan 0.000 0.422 150 V N 4.316 124.158 119.914 -0.120 0.000 2.277 150 V HA 0.471 4.593 4.120 0.004 0.000 0.269 150 V C -0.081 175.920 176.094 -0.154 0.000 1.036 150 V CA -0.767 61.391 62.300 -0.237 0.000 0.821 150 V CB 0.279 31.912 31.823 -0.315 0.000 1.052 150 V HN 0.760 nan 8.190 nan 0.000 0.462 151 K N 2.561 122.881 120.400 -0.133 0.000 2.318 151 K HA 0.819 5.141 4.320 0.004 0.000 0.249 151 K C 0.337 176.972 176.600 0.058 0.000 0.942 151 K CA -0.135 56.174 56.287 0.038 0.000 0.808 151 K CB 2.108 34.643 32.500 0.057 0.000 1.189 151 K HN 1.077 nan 8.250 nan 0.000 0.428 152 G N 2.367 111.296 108.800 0.215 0.000 2.255 152 G HA2 -0.230 3.732 3.960 0.004 0.000 0.239 152 G HA3 -0.230 3.732 3.960 0.004 0.000 0.239 152 G C -0.824 174.185 174.900 0.182 0.000 1.083 152 G CA 0.419 45.611 45.100 0.152 0.000 0.826 152 G HN 0.828 nan 8.290 nan 0.000 0.493 153 Y N -2.036 118.258 120.300 -0.010 0.000 2.598 153 Y HA 0.888 5.440 4.550 0.004 0.000 0.340 153 Y C -0.696 175.307 175.900 0.172 0.000 1.038 153 Y CA -2.537 55.521 58.100 -0.069 0.000 1.100 153 Y CB 1.723 39.951 38.460 -0.386 0.000 1.281 153 Y HN 0.287 nan 8.280 nan 0.000 0.488 154 F N 3.179 123.062 119.950 -0.112 0.000 2.596 154 F HA 0.688 5.217 4.527 0.003 0.000 0.311 154 F C -2.924 173.034 175.800 0.263 0.000 1.116 154 F CA -2.342 55.648 58.000 -0.017 0.000 0.957 154 F CB 2.659 41.620 39.000 -0.065 0.000 1.250 154 F HN 0.411 nan 8.300 nan 0.000 0.444 155 P HA 0.293 nan 4.420 nan 0.000 0.330 155 P C -0.981 176.311 177.300 -0.012 0.000 1.274 155 P CA -0.425 62.327 63.100 -0.580 0.000 0.802 155 P CB 1.079 32.311 31.700 -0.780 0.000 1.384 156 E N 0.417 120.524 120.200 -0.155 0.000 2.438 156 E HA 0.134 4.486 4.350 0.004 0.000 0.261 156 E C -1.793 174.794 176.600 -0.022 0.000 1.103 156 E CA -0.533 55.788 56.400 -0.132 0.000 0.959 156 E CB -0.560 28.953 29.700 -0.310 0.000 0.958 156 E HN 0.390 nan 8.360 nan 0.000 0.447 157 P HA 0.228 nan 4.420 nan 0.000 0.298 157 P C -0.717 176.674 177.300 0.153 0.000 1.334 157 P CA -0.658 62.473 63.100 0.052 0.000 0.942 157 P CB 1.412 33.104 31.700 -0.014 0.000 1.162 158 V N -0.554 119.448 119.914 0.146 0.000 2.743 158 V HA 0.802 4.924 4.120 0.004 0.000 0.301 158 V C 0.236 176.305 176.094 -0.041 0.000 1.057 158 V CA -0.472 61.824 62.300 -0.007 0.000 1.006 158 V CB 0.891 32.565 31.823 -0.249 0.000 1.024 158 V HN 0.764 nan 8.190 nan 0.000 0.473 159 T N 0.477 114.993 114.554 -0.063 0.000 2.812 159 T HA 0.726 5.078 4.350 0.004 0.000 0.282 159 T C -0.757 173.881 174.700 -0.103 0.000 0.990 159 T CA -0.617 61.444 62.100 -0.066 0.000 0.960 159 T CB 1.267 70.105 68.868 -0.049 0.000 0.948 159 T HN 0.755 nan 8.240 nan 0.000 0.438 160 V N 4.490 124.335 119.914 -0.115 0.000 2.350 160 V HA 0.637 4.759 4.120 0.004 0.000 0.285 160 V C 0.731 176.718 176.094 -0.179 0.000 1.014 160 V CA -0.618 61.567 62.300 -0.192 0.000 0.831 160 V CB 1.111 32.800 31.823 -0.222 0.000 1.000 160 V HN 1.228 nan 8.190 nan 0.000 0.433 161 T N 0.391 114.827 114.554 -0.197 0.000 2.938 161 T HA 0.702 5.054 4.350 0.004 0.000 0.285 161 T C -1.123 173.449 174.700 -0.213 0.000 1.028 161 T CA -0.739 61.295 62.100 -0.109 0.000 1.005 161 T CB 1.854 70.711 68.868 -0.019 0.000 1.157 161 T HN 0.474 nan 8.240 nan 0.000 0.550 162 W N 1.196 122.490 121.300 -0.009 0.000 2.499 162 W HA 0.518 5.180 4.660 0.004 0.000 0.320 162 W C -0.119 176.397 176.519 -0.004 0.000 1.010 162 W CA -0.559 56.781 57.345 -0.010 0.000 1.267 162 W CB 0.883 30.334 29.460 -0.016 0.000 1.316 162 W HN 0.790 nan 8.180 nan 0.000 0.431 163 N N 2.767 121.630 118.700 0.271 0.000 2.681 163 N HA -0.213 4.529 4.740 0.004 0.000 0.259 163 N C 0.224 175.795 175.510 0.102 0.000 1.066 163 N CA 1.618 54.766 53.050 0.164 0.000 0.717 163 N CB -1.238 37.345 38.487 0.160 0.000 0.885 163 N HN 0.587 nan 8.380 nan 0.000 0.547 164 S N -1.696 114.042 115.700 0.063 0.000 3.419 164 S HA -0.227 4.246 4.470 0.004 0.000 0.350 164 S C 1.408 176.037 174.600 0.049 0.000 1.128 164 S CA 2.173 60.396 58.200 0.039 0.000 0.999 164 S CB -1.465 61.755 63.200 0.033 0.000 0.923 164 S HN 1.525 nan 8.310 nan 0.000 0.522 165 G N -0.214 108.631 108.800 0.076 0.000 2.176 165 G HA2 -0.330 3.633 3.960 0.004 0.000 0.253 165 G HA3 -0.330 3.633 3.960 0.004 0.000 0.253 165 G C 0.478 175.423 174.900 0.076 0.000 0.979 165 G CA 0.600 45.747 45.100 0.078 0.000 0.641 165 G HN 1.755 nan 8.290 nan 0.000 0.530 166 S N -0.638 115.107 115.700 0.074 0.000 2.677 166 S HA 0.582 5.054 4.470 0.004 0.000 0.246 166 S C 1.058 175.694 174.600 0.059 0.000 1.005 166 S CA 0.321 58.556 58.200 0.057 0.000 1.062 166 S CB 0.292 63.519 63.200 0.046 0.000 0.778 166 S HN 0.325 nan 8.310 nan 0.000 0.461 167 L N 0.340 121.611 121.223 0.081 0.000 2.906 167 L HA 0.551 4.893 4.340 0.004 0.000 0.255 167 L C 2.023 178.908 176.870 0.024 0.000 1.166 167 L CA 0.496 55.360 54.840 0.040 0.000 0.977 167 L CB -0.291 41.783 42.059 0.026 0.000 1.313 167 L HN 0.358 nan 8.230 nan 0.000 0.549 168 A N 0.790 123.641 122.820 0.051 0.000 1.827 168 A HA -0.362 3.960 4.320 0.004 0.000 0.262 168 A C 1.543 179.136 177.584 0.016 0.000 2.408 168 A CA 2.112 54.174 52.037 0.042 0.000 0.827 168 A CB -1.352 17.667 19.000 0.031 0.000 0.840 168 A HN 0.459 nan 8.150 nan 0.000 0.513 169 A N -1.571 121.246 122.820 -0.005 0.000 2.488 169 A HA 0.493 4.815 4.320 0.004 0.000 0.249 169 A C 1.671 179.223 177.584 -0.052 0.000 1.083 169 A CA 0.718 52.743 52.037 -0.019 0.000 0.768 169 A CB -0.779 18.209 19.000 -0.021 0.000 1.017 169 A HN 2.550 nan 8.150 nan 0.000 0.496 170 G N 1.259 110.028 108.800 -0.051 0.000 2.147 170 G HA2 -0.117 3.845 3.960 0.004 0.000 0.244 170 G HA3 -0.117 3.845 3.960 0.004 0.000 0.244 170 G C 0.042 174.838 174.900 -0.173 0.000 1.005 170 G CA 0.144 45.171 45.100 -0.122 0.000 0.713 170 G HN 1.394 nan 8.290 nan 0.000 0.515 171 V N 0.087 119.965 119.914 -0.061 0.000 2.539 171 V HA 0.533 4.656 4.120 0.004 0.000 0.292 171 V C 0.385 176.587 176.094 0.179 0.000 1.045 171 V CA -0.619 61.673 62.300 -0.014 0.000 0.945 171 V CB 1.731 33.604 31.823 0.084 0.000 0.993 171 V HN 0.380 nan 8.190 nan 0.000 0.464 172 H N 1.725 120.769 119.070 -0.044 0.000 2.716 172 H HA 0.273 4.831 4.556 0.004 0.000 0.260 172 H C -0.469 174.728 175.328 -0.219 0.000 1.280 172 H CA -0.446 55.491 56.048 -0.186 0.000 1.506 172 H CB 1.304 30.930 29.762 -0.226 0.000 1.514 172 H HN 0.635 nan 8.280 nan 0.000 0.502 173 T N 3.241 117.735 114.554 -0.099 0.000 2.869 173 T HA 0.169 4.521 4.350 0.004 0.000 0.295 173 T C -0.032 174.526 174.700 -0.238 0.000 0.987 173 T CA 0.017 62.086 62.100 -0.051 0.000 1.109 173 T CB 0.272 69.148 68.868 0.013 0.000 0.932 173 T HN 0.202 nan 8.240 nan 0.000 0.518 174 F N 3.420 123.390 119.950 0.033 0.000 2.425 174 F HA 0.415 4.944 4.527 0.003 0.000 0.331 174 F C -1.680 174.125 175.800 0.008 0.000 1.085 174 F CA -2.545 55.464 58.000 0.015 0.000 1.028 174 F CB 0.510 39.531 39.000 0.036 0.000 1.177 174 F HN 0.359 nan 8.300 nan 0.000 0.487 175 P HA 0.012 nan 4.420 nan 0.000 0.264 175 P C -0.770 176.610 177.300 0.132 0.000 1.173 175 P CA 0.073 63.239 63.100 0.111 0.000 0.761 175 P CB 0.353 32.114 31.700 0.102 0.000 0.794 176 A N 2.669 125.529 122.820 0.068 0.000 2.313 176 A HA 0.533 4.855 4.320 0.004 0.000 0.261 176 A C -0.007 177.657 177.584 0.134 0.000 1.090 176 A CA -0.229 51.861 52.037 0.087 0.000 0.807 176 A CB 0.250 19.216 19.000 -0.056 0.000 1.055 176 A HN 0.450 nan 8.150 nan 0.000 0.492 177 V N -0.927 119.118 119.914 0.219 0.000 2.823 177 V HA 0.703 4.825 4.120 0.004 0.000 0.312 177 V C -0.672 175.635 176.094 0.355 0.000 1.072 177 V CA -1.101 61.345 62.300 0.245 0.000 0.937 177 V CB 1.454 33.362 31.823 0.141 0.000 1.013 177 V HN 0.800 nan 8.190 nan 0.000 0.430 178 L N 3.394 124.774 121.223 0.261 0.000 2.265 178 L HA 0.617 4.959 4.340 0.004 0.000 0.288 178 L C -0.195 176.670 176.870 -0.009 0.000 1.058 178 L CA 0.410 55.258 54.840 0.012 0.000 0.809 178 L CB 0.560 42.587 42.059 -0.052 0.000 1.179 178 L HN 1.032 nan 8.230 nan 0.000 0.429 179 Q N 4.445 124.214 119.800 -0.053 0.000 2.296 179 Q HA 0.504 4.846 4.340 0.004 0.000 0.254 179 Q C -0.177 175.782 176.000 -0.068 0.000 0.936 179 Q CA -0.019 55.762 55.803 -0.036 0.000 0.834 179 Q CB 1.665 30.405 28.738 0.004 0.000 1.340 179 Q HN 0.904 nan 8.270 nan 0.000 0.428 180 A N 2.954 125.728 122.820 -0.076 0.000 2.687 180 A HA -0.103 4.219 4.320 0.004 0.000 0.299 180 A C 0.872 178.365 177.584 -0.151 0.000 1.497 180 A CA 1.475 53.457 52.037 -0.092 0.000 0.751 180 A CB -2.184 16.778 19.000 -0.063 0.000 1.048 180 A HN 2.178 nan 8.150 nan 0.000 0.464 181 A N -2.972 119.722 122.820 -0.210 0.000 2.847 181 A HA -0.159 4.163 4.320 0.004 0.000 0.263 181 A C 0.265 177.603 177.584 -0.411 0.000 1.391 181 A CA 1.723 53.535 52.037 -0.374 0.000 0.866 181 A CB -2.038 16.717 19.000 -0.408 0.000 1.057 181 A HN 1.754 nan 8.150 nan 0.000 0.673 182 L N -1.504 119.572 121.223 -0.245 0.000 2.370 182 L HA 0.604 4.946 4.340 0.004 0.000 0.266 182 L C -0.096 176.688 176.870 -0.144 0.000 1.002 182 L CA -0.926 53.823 54.840 -0.152 0.000 0.818 182 L CB 1.952 43.975 42.059 -0.060 0.000 1.325 182 L HN 0.353 nan 8.230 nan 0.000 0.418 183 Y N 0.504 120.729 120.300 -0.124 0.000 2.334 183 Y HA 0.427 4.979 4.550 0.003 0.000 0.328 183 Y C 0.125 176.068 175.900 0.071 0.000 1.130 183 Y CA -0.442 57.527 58.100 -0.219 0.000 1.163 183 Y CB 2.175 40.105 38.460 -0.883 0.000 1.207 183 Y HN 0.399 nan 8.280 nan 0.000 0.471 184 T N 5.191 119.969 114.554 0.374 0.000 2.991 184 T HA 0.479 4.832 4.350 0.004 0.000 0.303 184 T C -1.398 173.445 174.700 0.238 0.000 1.015 184 T CA -0.696 61.591 62.100 0.313 0.000 1.007 184 T CB 0.991 69.967 68.868 0.181 0.000 1.034 184 T HN 0.419 nan 8.240 nan 0.000 0.446 185 L N 0.310 121.649 121.223 0.194 0.000 2.322 185 L HA 1.063 5.405 4.340 0.004 0.000 0.252 185 L C -0.567 176.358 176.870 0.090 0.000 1.055 185 L CA -1.302 53.618 54.840 0.134 0.000 0.849 185 L CB 1.225 43.370 42.059 0.143 0.000 1.446 185 L HN 0.609 nan 8.230 nan 0.000 0.416 186 S N -0.882 114.905 115.700 0.145 0.000 2.548 186 S HA 0.829 5.301 4.470 0.004 0.000 0.276 186 S C -0.652 174.191 174.600 0.405 0.000 1.129 186 S CA -0.596 57.706 58.200 0.170 0.000 0.931 186 S CB 1.402 64.612 63.200 0.017 0.000 1.068 186 S HN 0.883 nan 8.310 nan 0.000 0.480 187 S N 1.145 117.054 115.700 0.347 0.000 2.568 187 S HA 0.865 5.337 4.470 0.004 0.000 0.302 187 S C -0.792 174.132 174.600 0.540 0.000 1.082 187 S CA -0.501 57.978 58.200 0.465 0.000 1.009 187 S CB 1.332 64.760 63.200 0.380 0.000 1.069 187 S HN 1.241 nan 8.310 nan 0.000 0.500 188 S N 2.383 118.365 115.700 0.471 0.000 2.677 188 S HA 0.616 5.088 4.470 0.004 0.000 0.283 188 S C -1.206 173.318 174.600 -0.127 0.000 1.159 188 S CA -0.648 57.668 58.200 0.194 0.000 1.001 188 S CB 1.291 64.609 63.200 0.197 0.000 1.032 188 S HN 0.640 nan 8.310 nan 0.000 0.487 189 V N 3.963 123.532 119.914 -0.574 0.000 2.459 189 V HA 0.732 4.854 4.120 0.004 0.000 0.295 189 V C -0.554 175.210 176.094 -0.550 0.000 1.029 189 V CA -0.042 61.775 62.300 -0.805 0.000 0.874 189 V CB 1.789 32.625 31.823 -1.645 0.000 0.985 189 V HN 1.088 nan 8.190 nan 0.000 0.438 190 T N 6.715 121.034 114.554 -0.392 0.000 2.758 190 T HA 0.643 4.995 4.350 0.004 0.000 0.285 190 T C -0.402 174.158 174.700 -0.234 0.000 0.981 190 T CA -0.428 61.499 62.100 -0.287 0.000 0.965 190 T CB 1.204 69.934 68.868 -0.230 0.000 0.927 190 T HN 0.866 nan 8.240 nan 0.000 0.448 191 V N 0.806 120.601 119.914 -0.200 0.000 2.864 191 V HA 0.675 4.797 4.120 0.004 0.000 0.314 191 V C -2.949 173.109 176.094 -0.061 0.000 1.073 191 V CA -3.621 58.604 62.300 -0.126 0.000 0.956 191 V CB 1.284 33.036 31.823 -0.117 0.000 1.023 191 V HN 0.431 nan 8.190 nan 0.000 0.435 192 P HA -0.056 nan 4.420 nan 0.000 0.255 192 P C 1.058 178.376 177.300 0.030 0.000 1.141 192 P CA 0.843 63.941 63.100 -0.004 0.000 0.767 192 P CB 0.404 32.104 31.700 0.000 0.000 0.726 193 S N 2.470 118.192 115.700 0.036 0.000 2.493 193 S HA -0.128 4.344 4.470 0.004 0.000 0.243 193 S C 1.537 176.181 174.600 0.074 0.000 0.991 193 S CA 1.579 59.822 58.200 0.072 0.000 0.957 193 S CB -0.471 62.762 63.200 0.055 0.000 0.756 193 S HN 0.574 nan 8.310 nan 0.000 0.521 194 S N -0.247 115.482 115.700 0.049 0.000 2.603 194 S HA 0.129 4.601 4.470 0.004 0.000 0.220 194 S C 1.543 176.172 174.600 0.049 0.000 0.967 194 S CA 0.406 58.628 58.200 0.036 0.000 0.920 194 S CB 0.084 63.296 63.200 0.020 0.000 0.773 194 S HN 0.424 nan 8.310 nan 0.000 0.529 195 S N -0.069 115.681 115.700 0.083 0.000 2.441 195 S HA 0.177 4.649 4.470 0.004 0.000 0.224 195 S C -0.098 174.607 174.600 0.176 0.000 1.043 195 S CA -0.243 58.020 58.200 0.105 0.000 0.948 195 S CB -0.178 63.079 63.200 0.096 0.000 0.810 195 S HN 0.803 nan 8.310 nan 0.000 0.504 196 W N 3.856 125.146 121.300 -0.017 0.000 2.631 196 W HA 0.496 5.158 4.660 0.004 0.000 0.321 196 W C -3.024 173.491 176.519 -0.008 0.000 1.004 196 W CA -1.378 55.961 57.345 -0.011 0.000 1.291 196 W CB 1.699 31.148 29.460 -0.019 0.000 1.300 196 W HN -0.123 nan 8.180 nan 0.000 0.422 197 P HA 0.248 nan 4.420 nan 0.000 0.270 197 P C 0.215 177.312 177.300 -0.338 0.000 1.754 197 P CA -0.008 62.538 63.100 -0.922 0.000 1.202 197 P CB 1.286 32.426 31.700 -0.933 0.000 1.592 198 S N 0.091 115.714 115.700 -0.129 0.000 2.324 198 S HA 0.012 4.484 4.470 0.004 0.000 0.210 198 S C 0.891 175.486 174.600 -0.008 0.000 1.027 198 S CA 0.428 58.593 58.200 -0.059 0.000 0.945 198 S CB 0.005 63.191 63.200 -0.023 0.000 0.908 198 S HN 0.349 nan 8.310 nan 0.000 0.496 199 E N 1.479 121.703 120.200 0.041 0.000 2.222 199 E HA 0.290 4.642 4.350 0.004 0.000 0.267 199 E C -1.231 175.441 176.600 0.119 0.000 0.963 199 E CA -0.246 56.191 56.400 0.063 0.000 0.837 199 E CB 1.343 31.076 29.700 0.055 0.000 1.183 199 E HN -0.005 nan 8.360 nan 0.000 0.403 200 T N 1.431 116.054 114.554 0.114 0.000 2.856 200 T HA 0.319 4.671 4.350 0.004 0.000 0.292 200 T C -0.662 174.148 174.700 0.183 0.000 0.980 200 T CA -0.367 61.825 62.100 0.153 0.000 1.091 200 T CB 0.676 69.611 68.868 0.110 0.000 0.936 200 T HN 0.274 nan 8.240 nan 0.000 0.503 201 V N 5.049 125.113 119.914 0.250 0.000 2.325 201 V HA 0.338 4.460 4.120 0.004 0.000 0.280 201 V C 0.198 176.459 176.094 0.279 0.000 1.016 201 V CA -0.712 61.721 62.300 0.221 0.000 0.818 201 V CB 1.448 33.344 31.823 0.123 0.000 1.019 201 V HN 0.962 nan 8.190 nan 0.000 0.434 202 T N 3.566 118.288 114.554 0.279 0.000 2.867 202 T HA 0.387 4.739 4.350 0.004 0.000 0.282 202 T C -0.013 174.819 174.700 0.219 0.000 1.000 202 T CA -0.371 61.867 62.100 0.230 0.000 1.042 202 T CB 1.293 70.229 68.868 0.113 0.000 0.973 202 T HN 0.867 nan 8.240 nan 0.000 0.465 203 c N 3.274 121.770 118.600 -0.173 0.000 2.295 203 c HA 0.698 5.270 4.570 0.004 0.000 0.331 203 c C -0.097 173.721 174.090 -0.454 0.000 1.280 203 c CA -1.338 54.477 56.329 -0.857 0.000 1.746 203 c CB -1.293 40.263 42.510 -1.589 0.000 2.328 203 c HN 0.921 nan 8.230 nan 0.000 0.521 204 N N 2.989 121.444 118.700 -0.408 0.000 2.457 204 N HA 0.576 5.319 4.740 0.004 0.000 0.250 204 N C -0.989 174.374 175.510 -0.245 0.000 0.982 204 N CA -0.609 52.298 53.050 -0.239 0.000 0.941 204 N CB 1.538 39.943 38.487 -0.137 0.000 1.120 204 N HN 0.580 nan 8.380 nan 0.000 0.505 205 V N 0.730 120.521 119.914 -0.205 0.000 2.459 205 V HA 0.851 4.973 4.120 0.004 0.000 0.295 205 V C -0.107 175.911 176.094 -0.126 0.000 1.029 205 V CA -0.884 61.302 62.300 -0.190 0.000 0.874 205 V CB 1.184 32.878 31.823 -0.214 0.000 0.985 205 V HN 0.857 nan 8.190 nan 0.000 0.438 206 A N 2.786 125.545 122.820 -0.101 0.000 2.371 206 A HA 0.693 5.015 4.320 0.004 0.000 0.311 206 A C -0.863 176.711 177.584 -0.017 0.000 1.068 206 A CA -0.538 51.466 52.037 -0.055 0.000 0.744 206 A CB 1.190 20.161 19.000 -0.047 0.000 1.239 206 A HN 0.970 nan 8.150 nan 0.000 0.435 207 H N 5.065 124.078 119.070 -0.095 0.000 2.718 207 H HA 0.319 4.877 4.556 0.004 0.000 0.295 207 H C -2.195 173.125 175.328 -0.014 0.000 1.051 207 H CA -1.906 54.108 56.048 -0.056 0.000 1.260 207 H CB 1.908 31.642 29.762 -0.047 0.000 1.403 207 H HN 0.447 nan 8.280 nan 0.000 0.488 208 P HA -0.038 nan 4.420 nan 0.000 0.224 208 P C 1.383 178.569 177.300 -0.190 0.000 1.157 208 P CA 0.903 63.918 63.100 -0.142 0.000 0.799 208 P CB 0.309 31.944 31.700 -0.109 0.000 0.809 209 A N 1.559 124.131 122.820 -0.414 0.000 1.884 209 A HA -0.204 4.118 4.320 0.004 0.000 0.219 209 A C 2.155 179.687 177.584 -0.087 0.000 1.197 209 A CA 2.765 54.607 52.037 -0.325 0.000 0.637 209 A CB -1.682 17.002 19.000 -0.527 0.000 0.827 209 A HN 0.412 nan 8.150 nan 0.000 0.450 210 S N -1.169 114.572 115.700 0.068 0.000 2.679 210 S HA 0.325 4.797 4.470 0.004 0.000 0.233 210 S C 0.633 175.302 174.600 0.116 0.000 0.951 210 S CA 0.822 59.155 58.200 0.222 0.000 0.973 210 S CB -0.378 63.065 63.200 0.406 0.000 0.778 210 S HN 1.462 nan 8.310 nan 0.000 0.477 211 S N 0.413 116.138 115.700 0.042 0.000 3.521 211 S HA -0.175 4.297 4.470 0.004 0.000 0.362 211 S C -0.011 174.609 174.600 0.034 0.000 1.044 211 S CA 1.035 59.248 58.200 0.023 0.000 1.091 211 S CB -2.030 61.184 63.200 0.022 0.000 0.908 211 S HN 0.761 nan 8.310 nan 0.000 0.473 212 T N 2.070 116.656 114.554 0.053 0.000 2.758 212 T HA 0.493 4.846 4.350 0.004 0.000 0.285 212 T C -0.332 174.375 174.700 0.012 0.000 0.981 212 T CA -0.475 61.651 62.100 0.043 0.000 0.965 212 T CB 1.444 70.354 68.868 0.070 0.000 0.927 212 T HN 0.375 nan 8.240 nan 0.000 0.448 213 K N 3.006 123.403 120.400 -0.006 0.000 2.559 213 K HA 0.679 5.001 4.320 0.004 0.000 0.249 213 K C -1.619 174.963 176.600 -0.030 0.000 0.958 213 K CA -0.523 55.751 56.287 -0.022 0.000 0.901 213 K CB 1.337 33.827 32.500 -0.016 0.000 1.124 213 K HN 0.372 nan 8.250 nan 0.000 0.437 214 V N 3.304 123.187 119.914 -0.052 0.000 2.841 214 V HA 0.372 4.494 4.120 0.004 0.000 0.310 214 V C -1.586 174.464 176.094 -0.074 0.000 1.090 214 V CA -0.702 61.566 62.300 -0.054 0.000 0.930 214 V CB 2.207 33.997 31.823 -0.055 0.000 1.014 214 V HN 0.753 nan 8.190 nan 0.000 0.425 215 D N 4.457 124.826 120.400 -0.052 0.000 2.462 215 D HA 0.272 4.914 4.640 0.004 0.000 0.249 215 D C -0.545 175.734 176.300 -0.034 0.000 1.117 215 D CA -0.476 53.491 54.000 -0.054 0.000 0.900 215 D CB 1.585 42.368 40.800 -0.027 0.000 1.039 215 D HN 0.287 nan 8.370 nan 0.000 0.516 216 K N 1.889 122.253 120.400 -0.059 0.000 2.285 216 K HA 0.126 4.448 4.320 0.004 0.000 0.286 216 K C -0.112 176.505 176.600 0.030 0.000 1.072 216 K CA -0.385 55.894 56.287 -0.014 0.000 0.913 216 K CB 0.521 33.003 32.500 -0.030 0.000 1.067 216 K HN -0.042 nan 8.250 nan 0.000 0.479 217 K N 6.037 126.479 120.400 0.071 0.000 2.292 217 K HA 0.158 4.480 4.320 0.004 0.000 0.290 217 K C -0.245 176.456 176.600 0.169 0.000 1.083 217 K CA -0.572 55.787 56.287 0.120 0.000 0.918 217 K CB 0.337 32.901 32.500 0.106 0.000 1.089 217 K HN 0.568 nan 8.250 nan 0.000 0.473 218 I N 5.510 126.214 120.570 0.223 0.000 2.587 218 I HA -0.010 4.162 4.170 0.004 0.000 0.284 218 I C 0.560 176.917 176.117 0.400 0.000 1.134 218 I CA 0.124 61.577 61.300 0.255 0.000 1.410 218 I CB -0.136 37.975 38.000 0.184 0.000 1.392 218 I HN 0.250 nan 8.210 nan 0.000 0.545 219 V N 6.642 126.776 119.914 0.366 0.000 3.040 219 V HA 0.769 4.892 4.120 0.004 0.000 0.312 219 V C -2.640 173.677 176.094 0.372 0.000 1.115 219 V CA -1.882 60.636 62.300 0.363 0.000 0.998 219 V CB 2.221 34.147 31.823 0.171 0.000 1.042 219 V HN 0.600 nan 8.190 nan 0.000 0.433 220 P HA 0.409 nan 4.420 nan 0.000 0.278 220 P C -1.108 176.246 177.300 0.090 0.000 1.238 220 P CA -0.390 62.790 63.100 0.133 0.000 0.794 220 P CB 0.510 32.064 31.700 -0.243 0.000 0.955 221 R N 1.627 122.192 120.500 0.108 0.000 2.248 221 R HA 0.556 4.898 4.340 0.004 0.000 0.328 221 R C 0.675 176.994 176.300 0.033 0.000 1.067 221 R CA -0.535 55.608 56.100 0.071 0.000 0.924 221 R CB 0.189 30.533 30.300 0.073 0.000 1.013 221 R HN 0.474 nan 8.270 nan 0.000 0.454 222 A N 0.000 122.832 122.820 0.021 0.000 2.254 222 A HA 0.000 4.322 4.320 0.004 0.000 0.244 222 A CA 0.000 52.041 52.037 0.006 0.000 0.836 222 A CB 0.000 19.002 19.000 0.003 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486