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 2cpl_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 0.000 176.120 176.094 0.043 0.000 1.182 2 V CA 0.000 62.320 62.300 0.034 0.000 1.235 2 V CB 0.000 31.842 31.823 0.032 0.000 1.184 3 N N 3.026 121.759 118.700 0.055 0.000 2.497 3 N HA 0.378 5.119 4.740 0.001 0.000 0.268 3 N C -2.622 172.914 175.510 0.042 0.000 1.171 3 N CA -1.079 52.009 53.050 0.062 0.000 0.948 3 N CB 0.862 39.406 38.487 0.095 0.000 1.069 3 N HN 0.264 nan 8.380 nan 0.000 0.460 4 P HA 0.086 nan 4.420 nan 0.000 0.268 4 P C -0.609 176.714 177.300 0.037 0.000 1.205 4 P CA 0.103 63.228 63.100 0.042 0.000 0.771 4 P CB 0.472 32.203 31.700 0.052 0.000 0.858 5 T N 2.084 116.670 114.554 0.054 0.000 2.771 5 T HA 0.483 4.833 4.350 0.001 0.000 0.281 5 T C 0.033 174.804 174.700 0.119 0.000 0.982 5 T CA -0.492 61.647 62.100 0.064 0.000 0.978 5 T CB 0.707 69.605 68.868 0.051 0.000 0.930 5 T HN 0.277 nan 8.240 nan 0.000 0.447 6 V N 1.252 121.261 119.914 0.159 0.000 2.919 6 V HA 0.976 5.097 4.120 0.001 0.000 0.316 6 V C -0.819 175.401 176.094 0.211 0.000 1.077 6 V CA -1.398 61.014 62.300 0.187 0.000 0.977 6 V CB 1.447 33.391 31.823 0.200 0.000 1.039 6 V HN 0.790 nan 8.190 nan 0.000 0.441 7 F N 0.533 120.574 119.950 0.152 0.000 2.593 7 F HA 0.947 5.475 4.527 0.002 0.000 0.320 7 F C -1.690 174.341 175.800 0.385 0.000 1.060 7 F CA -1.503 56.563 58.000 0.110 0.000 0.940 7 F CB 1.892 40.929 39.000 0.062 0.000 1.268 7 F HN 0.423 nan 8.300 nan 0.000 0.475 8 F N 1.258 121.326 119.950 0.196 0.000 2.547 8 F HA 0.366 4.894 4.527 0.001 0.000 0.316 8 F C -0.746 175.224 175.800 0.283 0.000 1.121 8 F CA -1.557 56.549 58.000 0.176 0.000 0.911 8 F CB 1.808 41.006 39.000 0.330 0.000 1.179 8 F HN 0.477 nan 8.300 nan 0.000 0.443 9 D N 4.248 124.912 120.400 0.441 0.000 2.317 9 D HA 0.311 4.952 4.640 0.001 0.000 0.234 9 D C 0.088 176.520 176.300 0.220 0.000 1.112 9 D CA -0.089 54.098 54.000 0.313 0.000 0.840 9 D CB 1.663 42.633 40.800 0.283 0.000 1.078 9 D HN 0.099 nan 8.370 nan 0.000 0.486 10 I N 1.633 122.318 120.570 0.191 0.000 2.428 10 I HA 0.452 4.623 4.170 0.001 0.000 0.289 10 I C 0.608 176.773 176.117 0.080 0.000 1.019 10 I CA -0.784 60.599 61.300 0.139 0.000 1.351 10 I CB 0.854 38.921 38.000 0.112 0.000 1.412 10 I HN 0.242 nan 8.210 nan 0.000 0.513 11 A N 6.182 129.034 122.820 0.053 0.000 2.401 11 A HA 0.762 5.083 4.320 0.001 0.000 0.310 11 A C -0.972 176.586 177.584 -0.044 0.000 1.075 11 A CA -0.519 51.524 52.037 0.010 0.000 0.746 11 A CB 1.723 20.732 19.000 0.015 0.000 1.277 11 A HN 0.391 nan 8.150 nan 0.000 0.425 12 V N 2.438 122.292 119.914 -0.101 0.000 2.378 12 V HA 0.333 4.453 4.120 0.001 0.000 0.288 12 V C -0.527 175.471 176.094 -0.159 0.000 1.016 12 V CA -0.369 61.792 62.300 -0.231 0.000 0.840 12 V CB 0.947 32.519 31.823 -0.418 0.000 0.994 12 V HN 0.982 nan 8.190 nan 0.000 0.431 13 D N 4.770 125.092 120.400 -0.131 0.000 2.704 13 D HA -0.205 4.436 4.640 0.001 0.000 0.232 13 D C 1.393 177.666 176.300 -0.046 0.000 1.183 13 D CA 1.836 55.791 54.000 -0.076 0.000 0.647 13 D CB -0.948 39.806 40.800 -0.077 0.000 1.013 13 D HN 1.316 nan 8.370 nan 0.000 0.415 14 G N -0.416 108.363 108.800 -0.034 0.000 2.347 14 G HA2 -0.364 3.597 3.960 0.001 0.000 0.247 14 G HA3 -0.364 3.597 3.960 0.001 0.000 0.247 14 G C 0.196 175.089 174.900 -0.011 0.000 1.037 14 G CA 0.448 45.539 45.100 -0.016 0.000 0.622 14 G HN 0.505 nan 8.290 nan 0.000 0.521 15 E N 2.706 122.894 120.200 -0.020 0.000 2.229 15 E HA 0.362 4.713 4.350 0.001 0.000 0.283 15 E C -2.208 174.391 176.600 -0.000 0.000 1.030 15 E CA -1.747 54.648 56.400 -0.008 0.000 0.836 15 E CB 1.279 30.974 29.700 -0.009 0.000 1.068 15 E HN 0.235 nan 8.360 nan 0.000 0.401 16 P HA -0.088 nan 4.420 nan 0.000 0.265 16 P C -0.138 177.180 177.300 0.031 0.000 1.193 16 P CA 0.110 63.226 63.100 0.028 0.000 0.765 16 P CB 0.950 32.668 31.700 0.031 0.000 0.823 17 L N 3.127 124.375 121.223 0.041 0.000 2.453 17 L HA 0.554 4.895 4.340 0.001 0.000 0.190 17 L C 0.864 177.766 176.870 0.053 0.000 1.093 17 L CA 1.873 56.745 54.840 0.053 0.000 0.834 17 L CB -0.422 41.673 42.059 0.060 0.000 1.090 17 L HN 0.675 nan 8.230 nan 0.000 0.489 18 G N -0.695 108.141 108.800 0.061 0.000 2.317 18 G HA2 0.283 4.243 3.960 0.001 0.000 0.293 18 G HA3 0.283 4.243 3.960 0.001 0.000 0.293 18 G C -1.665 173.285 174.900 0.083 0.000 1.287 18 G CA -0.640 44.493 45.100 0.056 0.000 0.850 18 G HN 0.236 nan 8.290 nan 0.000 0.515 19 R N -0.610 119.930 120.500 0.066 0.000 2.562 19 R HA 0.733 5.074 4.340 0.001 0.000 0.298 19 R C -1.320 174.994 176.300 0.024 0.000 0.961 19 R CA -0.542 55.615 56.100 0.095 0.000 0.881 19 R CB 2.023 32.361 30.300 0.064 0.000 1.159 19 R HN 0.440 nan 8.270 nan 0.000 0.450 20 V N 3.488 123.407 119.914 0.009 0.000 2.487 20 V HA 0.415 4.536 4.120 0.001 0.000 0.298 20 V C -0.383 175.438 176.094 -0.454 0.000 1.028 20 V CA -0.689 61.469 62.300 -0.237 0.000 0.860 20 V CB 1.653 33.315 31.823 -0.267 0.000 0.991 20 V HN 0.988 nan 8.190 nan 0.000 0.427 21 S N 3.749 119.130 115.700 -0.531 0.000 2.648 21 S HA 0.919 5.390 4.470 0.001 0.000 0.305 21 S C -1.147 172.962 174.600 -0.819 0.000 1.094 21 S CA -0.631 57.259 58.200 -0.518 0.000 0.983 21 S CB 1.912 65.020 63.200 -0.153 0.000 1.101 21 S HN 0.347 nan 8.310 nan 0.000 0.514 22 F N -0.090 119.777 119.950 -0.139 0.000 2.574 22 F HA 0.477 5.005 4.527 0.002 0.000 0.313 22 F C 0.036 175.704 175.800 -0.220 0.000 1.130 22 F CA -0.776 57.080 58.000 -0.240 0.000 0.936 22 F CB 1.874 40.648 39.000 -0.375 0.000 1.219 22 F HN 0.767 nan 8.300 nan 0.000 0.445 23 E N 3.874 124.008 120.200 -0.109 0.000 2.259 23 E HA 0.469 4.820 4.350 0.001 0.000 0.281 23 E C -1.384 174.943 176.600 -0.455 0.000 1.027 23 E CA -0.378 55.910 56.400 -0.186 0.000 0.838 23 E CB 0.835 30.456 29.700 -0.133 0.000 1.066 23 E HN 0.630 nan 8.360 nan 0.000 0.401 24 L N 5.015 126.045 121.223 -0.323 0.000 2.296 24 L HA 0.305 4.646 4.340 0.001 0.000 0.286 24 L C -0.467 176.250 176.870 -0.255 0.000 1.023 24 L CA -0.928 53.695 54.840 -0.362 0.000 0.812 24 L CB 0.767 42.783 42.059 -0.071 0.000 1.223 24 L HN 0.633 nan 8.230 nan 0.000 0.421 25 F N 2.365 122.318 119.950 0.005 0.000 2.659 25 F HA 0.163 4.690 4.527 0.001 0.000 0.360 25 F C 1.502 177.324 175.800 0.038 0.000 1.218 25 F CA -0.506 57.500 58.000 0.010 0.000 1.317 25 F CB -0.597 38.394 39.000 -0.015 0.000 1.697 25 F HN 0.592 nan 8.300 nan 0.000 0.637 26 A N 0.618 123.533 122.820 0.159 0.000 2.019 26 A HA -0.211 4.110 4.320 0.001 0.000 0.219 26 A C 2.211 179.856 177.584 0.101 0.000 1.164 26 A CA 1.772 53.877 52.037 0.114 0.000 0.644 26 A CB -0.463 18.585 19.000 0.080 0.000 0.805 26 A HN 0.548 nan 8.150 nan 0.000 0.449 27 D N -0.201 120.266 120.400 0.113 0.000 2.178 27 D HA -0.150 4.490 4.640 0.001 0.000 0.202 27 D C 1.598 177.936 176.300 0.063 0.000 0.974 27 D CA 1.562 55.607 54.000 0.076 0.000 0.841 27 D CB -0.302 40.539 40.800 0.068 0.000 0.953 27 D HN 0.494 nan 8.370 nan 0.000 0.478 28 K N -0.324 120.128 120.400 0.087 0.000 2.313 28 K HA 0.133 4.454 4.320 0.001 0.000 0.197 28 K C 0.474 177.114 176.600 0.066 0.000 1.061 28 K CA 0.454 56.774 56.287 0.055 0.000 0.980 28 K CB 1.472 33.986 32.500 0.023 0.000 0.888 28 K HN 0.115 nan 8.250 nan 0.000 0.502 29 V N -0.559 119.422 119.914 0.110 0.000 2.405 29 V HA 0.246 4.367 4.120 0.001 0.000 0.253 29 V C -2.279 173.872 176.094 0.095 0.000 0.963 29 V CA -1.517 60.840 62.300 0.096 0.000 1.003 29 V CB 0.697 32.602 31.823 0.137 0.000 1.251 29 V HN -0.080 nan 8.190 nan 0.000 0.520 30 P HA -0.221 nan 4.420 nan 0.000 0.215 30 P C 1.496 178.823 177.300 0.045 0.000 1.157 30 P CA 1.666 64.798 63.100 0.054 0.000 0.868 30 P CB 0.589 32.309 31.700 0.033 0.000 0.788 31 K N -0.627 119.781 120.400 0.014 0.000 2.097 31 K HA -0.071 4.250 4.320 0.001 0.000 0.205 31 K C 1.992 178.613 176.600 0.035 0.000 1.050 31 K CA 1.695 57.965 56.287 -0.027 0.000 0.938 31 K CB -0.322 32.075 32.500 -0.172 0.000 0.718 31 K HN 0.048 nan 8.250 nan 0.000 0.442 32 T N 0.408 115.015 114.554 0.089 0.000 2.857 32 T HA -0.017 4.334 4.350 0.001 0.000 0.266 32 T C 1.825 176.500 174.700 -0.042 0.000 1.048 32 T CA 1.037 63.198 62.100 0.103 0.000 1.139 32 T CB -0.123 68.793 68.868 0.080 0.000 0.874 32 T HN 0.345 nan 8.240 nan 0.000 0.455 33 A N 1.589 124.446 122.820 0.062 0.000 1.898 33 A HA -0.091 4.230 4.320 0.001 0.000 0.216 33 A C 2.220 179.865 177.584 0.102 0.000 1.181 33 A CA 1.808 53.921 52.037 0.127 0.000 0.620 33 A CB -0.535 18.545 19.000 0.134 0.000 0.819 33 A HN 0.419 nan 8.150 nan 0.000 0.442 34 E N 0.753 120.992 120.200 0.066 0.000 2.077 34 E HA -0.206 4.145 4.350 0.001 0.000 0.193 34 E C 1.805 178.376 176.600 -0.048 0.000 0.989 34 E CA 1.675 58.092 56.400 0.029 0.000 0.800 34 E CB -0.454 29.279 29.700 0.054 0.000 0.746 34 E HN 0.623 nan 8.360 nan 0.000 0.452 35 N N -0.765 117.890 118.700 -0.075 0.000 2.043 35 N HA -0.188 4.553 4.740 0.001 0.000 0.193 35 N C 1.661 177.130 175.510 -0.068 0.000 1.037 35 N CA 1.631 54.559 53.050 -0.203 0.000 0.851 35 N CB -0.582 37.796 38.487 -0.182 0.000 1.027 35 N HN 0.251 nan 8.380 nan 0.000 0.422 36 F N 1.301 121.188 119.950 -0.106 0.000 2.134 36 F HA -0.011 4.516 4.527 0.001 0.000 0.299 36 F C 2.614 178.422 175.800 0.012 0.000 1.097 36 F CA 1.296 59.308 58.000 0.021 0.000 1.264 36 F CB -0.320 38.720 39.000 0.066 0.000 1.001 36 F HN 0.018 nan 8.300 nan 0.000 0.479 37 R N 0.300 120.903 120.500 0.171 0.000 2.080 37 R HA -0.200 4.141 4.340 0.001 0.000 0.236 37 R C 2.323 178.560 176.300 -0.106 0.000 1.137 37 R CA 1.565 57.699 56.100 0.056 0.000 0.943 37 R CB -0.760 29.574 30.300 0.057 0.000 0.846 37 R HN 0.372 nan 8.270 nan 0.000 0.431 38 A N 0.816 123.532 122.820 -0.173 0.000 1.930 38 A HA -0.091 4.230 4.320 0.001 0.000 0.217 38 A C 2.190 179.528 177.584 -0.410 0.000 1.175 38 A CA 1.042 52.913 52.037 -0.276 0.000 0.627 38 A CB -0.385 18.427 19.000 -0.314 0.000 0.815 38 A HN 0.348 nan 8.150 nan 0.000 0.443 39 L N -0.561 120.362 121.223 -0.501 0.000 2.291 39 L HA -0.076 4.265 4.340 0.001 0.000 0.214 39 L C 2.565 179.044 176.870 -0.651 0.000 1.120 39 L CA 1.011 55.388 54.840 -0.771 0.000 0.799 39 L CB -0.188 41.181 42.059 -1.151 0.000 0.925 39 L HN 0.291 nan 8.230 nan 0.000 0.446 40 S N -0.873 114.602 115.700 -0.374 0.000 2.414 40 S HA -0.117 4.354 4.470 0.001 0.000 0.227 40 S C 2.053 176.540 174.600 -0.190 0.000 1.022 40 S CA 1.596 59.704 58.200 -0.154 0.000 0.958 40 S CB -0.130 63.029 63.200 -0.069 0.000 0.797 40 S HN 0.611 nan 8.310 nan 0.000 0.493 41 T N -1.534 112.898 114.554 -0.204 0.000 3.054 41 T HA 0.314 4.665 4.350 0.001 0.000 0.259 41 T C 1.642 176.218 174.700 -0.207 0.000 1.092 41 T CA 0.975 62.975 62.100 -0.167 0.000 1.121 41 T CB -0.209 68.582 68.868 -0.128 0.000 0.912 41 T HN 0.517 nan 8.240 nan 0.000 0.489 42 G N 2.418 111.034 108.800 -0.307 0.000 2.168 42 G HA2 -0.371 3.590 3.960 0.001 0.000 0.263 42 G HA3 -0.371 3.590 3.960 0.001 0.000 0.263 42 G C 0.694 175.399 174.900 -0.325 0.000 0.977 42 G CA 0.685 45.575 45.100 -0.350 0.000 0.659 42 G HN 0.810 nan 8.290 nan 0.000 0.533 43 E N -0.121 119.907 120.200 -0.285 0.000 2.333 43 E HA -0.097 4.254 4.350 0.001 0.000 0.198 43 E C 1.666 178.107 176.600 -0.266 0.000 1.007 43 E CA 1.055 57.318 56.400 -0.229 0.000 0.845 43 E CB -0.106 29.486 29.700 -0.180 0.000 0.766 43 E HN 0.348 nan 8.360 nan 0.000 0.507 44 K N -0.085 120.062 120.400 -0.422 0.000 2.404 44 K HA 0.133 4.454 4.320 0.001 0.000 0.194 44 K C 1.188 177.547 176.600 -0.402 0.000 1.023 44 K CA 0.672 56.691 56.287 -0.446 0.000 1.094 44 K CB 1.031 33.119 32.500 -0.687 0.000 0.841 44 K HN 0.382 nan 8.250 nan 0.000 0.523 45 G N 1.497 110.084 108.800 -0.354 0.000 2.179 45 G HA2 -0.227 3.734 3.960 0.001 0.000 0.220 45 G HA3 -0.227 3.734 3.960 0.001 0.000 0.220 45 G C -0.028 174.850 174.900 -0.036 0.000 0.990 45 G CA 0.130 45.151 45.100 -0.131 0.000 0.646 45 G HN 0.320 nan 8.290 nan 0.000 0.517 46 F N -1.891 117.916 119.950 -0.238 0.000 2.686 46 F HA 0.880 5.407 4.527 0.001 0.000 0.311 46 F C 0.368 175.806 175.800 -0.604 0.000 1.128 46 F CA -0.662 57.119 58.000 -0.365 0.000 0.946 46 F CB 1.095 39.924 39.000 -0.284 0.000 1.336 46 F HN 1.143 nan 8.300 nan 0.000 0.457 47 G N -0.106 108.216 108.800 -0.796 0.000 2.323 47 G HA2 0.201 4.162 3.960 0.001 0.000 0.291 47 G HA3 0.201 4.162 3.960 0.001 0.000 0.291 47 G C -1.455 172.990 174.900 -0.758 0.000 1.278 47 G CA -0.624 43.896 45.100 -0.967 0.000 0.860 47 G HN 0.627 nan 8.290 nan 0.000 0.504 48 Y N 0.518 120.572 120.300 -0.411 0.000 2.516 48 Y HA 0.240 4.791 4.550 0.002 0.000 0.291 48 Y C 1.912 177.664 175.900 -0.247 0.000 1.131 48 Y CA 0.535 58.469 58.100 -0.276 0.000 1.281 48 Y CB 0.054 38.295 38.460 -0.365 0.000 1.013 48 Y HN 0.346 nan 8.280 nan 0.000 0.554 49 K N 0.402 120.742 120.400 -0.100 0.000 2.436 49 K HA 0.237 4.557 4.320 0.001 0.000 0.282 49 K C 1.123 177.701 176.600 -0.036 0.000 1.044 49 K CA 1.017 57.253 56.287 -0.085 0.000 1.028 49 K CB -0.211 32.235 32.500 -0.090 0.000 0.919 49 K HN 0.491 nan 8.250 nan 0.000 0.474 50 G N 2.370 111.158 108.800 -0.021 0.000 2.195 50 G HA2 -0.306 3.655 3.960 0.001 0.000 0.246 50 G HA3 -0.306 3.655 3.960 0.001 0.000 0.246 50 G C 0.015 174.935 174.900 0.033 0.000 0.984 50 G CA 0.356 45.459 45.100 0.004 0.000 0.633 50 G HN 0.815 nan 8.290 nan 0.000 0.525 51 S N -0.306 115.429 115.700 0.058 0.000 2.632 51 S HA 0.659 5.129 4.470 0.001 0.000 0.267 51 S C 0.892 175.537 174.600 0.075 0.000 1.276 51 S CA -0.021 58.254 58.200 0.124 0.000 0.998 51 S CB 1.702 65.028 63.200 0.211 0.000 0.953 51 S HN 1.756 nan 8.310 nan 0.000 0.547 52 C N 0.334 119.701 119.300 0.112 0.000 2.407 52 C HA 0.811 5.272 4.460 0.001 0.000 0.366 52 C C -0.450 174.593 174.990 0.089 0.000 1.213 52 C CA -1.279 57.819 59.018 0.134 0.000 2.011 52 C CB -0.528 27.302 27.740 0.150 0.000 2.306 52 C HN 0.719 nan 8.230 nan 0.000 0.527 53 F N 2.359 122.350 119.950 0.067 0.000 2.350 53 F HA 0.325 4.853 4.527 0.002 0.000 0.365 53 F C 1.947 177.752 175.800 0.007 0.000 1.122 53 F CA -0.133 57.874 58.000 0.011 0.000 1.139 53 F CB 0.325 39.339 39.000 0.023 0.000 1.220 53 F HN 0.798 nan 8.300 nan 0.000 0.499 54 H N 2.183 121.310 119.070 0.096 0.000 2.544 54 H HA 0.192 4.749 4.556 0.001 0.000 0.269 54 H C 0.314 175.687 175.328 0.074 0.000 0.970 54 H CA 0.146 56.238 56.048 0.074 0.000 1.219 54 H CB 0.417 30.195 29.762 0.027 0.000 1.421 54 H HN 0.463 nan 8.280 nan 0.000 0.555 55 R N 0.913 121.195 120.500 -0.362 0.000 2.500 55 R HA 0.499 4.840 4.340 0.001 0.000 0.299 55 R C -1.722 174.521 176.300 -0.096 0.000 1.038 55 R CA -0.412 55.574 56.100 -0.190 0.000 0.903 55 R CB 1.187 31.320 30.300 -0.279 0.000 1.177 55 R HN 0.115 nan 8.270 nan 0.000 0.455 56 I N 6.422 126.987 120.570 -0.008 0.000 2.478 56 I HA 0.384 4.555 4.170 0.001 0.000 0.287 56 I C -0.531 175.605 176.117 0.031 0.000 1.042 56 I CA -0.723 60.586 61.300 0.014 0.000 1.067 56 I CB 2.182 40.215 38.000 0.054 0.000 1.233 56 I HN 0.503 nan 8.210 nan 0.000 0.431 57 I N 7.855 128.440 120.570 0.026 0.000 2.390 57 I HA 0.330 4.500 4.170 0.001 0.000 0.283 57 I C -2.411 173.773 176.117 0.112 0.000 1.016 57 I CA -2.009 59.346 61.300 0.091 0.000 1.151 57 I CB 1.677 39.787 38.000 0.183 0.000 1.293 57 I HN 0.179 nan 8.210 nan 0.000 0.458 58 P HA 0.069 nan 4.420 nan 0.000 0.264 58 P C 0.897 178.266 177.300 0.115 0.000 1.193 58 P CA 0.647 63.793 63.100 0.076 0.000 0.763 58 P CB 0.627 32.352 31.700 0.041 0.000 0.810 59 G N 1.499 110.371 108.800 0.120 0.000 2.159 59 G HA2 -0.318 3.643 3.960 0.001 0.000 0.256 59 G HA3 -0.318 3.643 3.960 0.001 0.000 0.256 59 G C 0.178 175.232 174.900 0.258 0.000 0.977 59 G CA 0.220 45.407 45.100 0.145 0.000 0.652 59 G HN 0.523 nan 8.290 nan 0.000 0.531 60 F N 0.073 120.063 119.950 0.067 0.000 1.881 60 F HA 0.697 5.225 4.527 0.001 0.000 0.233 60 F C 0.315 176.153 175.800 0.063 0.000 1.186 60 F CA 1.552 59.600 58.000 0.080 0.000 1.298 60 F CB 0.195 39.241 39.000 0.076 0.000 1.756 60 F HN 0.543 nan 8.300 nan 0.000 0.431 61 M N -0.140 119.350 119.600 -0.183 0.000 2.895 61 M HA 0.499 4.980 4.480 0.001 0.000 0.271 61 M C -1.960 174.266 176.300 -0.123 0.000 1.174 61 M CA -1.074 54.095 55.300 -0.219 0.000 0.816 61 M CB 1.717 34.005 32.600 -0.521 0.000 1.647 61 M HN -0.065 nan 8.290 nan 0.000 0.506 62 C N 1.340 120.654 119.300 0.025 0.000 2.319 62 C HA 0.802 5.263 4.460 0.001 0.000 0.323 62 C C -0.637 174.479 174.990 0.210 0.000 1.277 62 C CA -0.292 58.793 59.018 0.111 0.000 1.517 62 C CB 1.051 28.861 27.740 0.117 0.000 2.206 62 C HN 0.845 nan 8.230 nan 0.000 0.486 63 Q N 1.846 121.692 119.800 0.075 0.000 2.333 63 Q HA 0.683 5.024 4.340 0.001 0.000 0.267 63 Q C -0.114 175.663 176.000 -0.372 0.000 1.012 63 Q CA -0.088 55.632 55.803 -0.138 0.000 0.824 63 Q CB 1.891 30.471 28.738 -0.262 0.000 1.290 63 Q HN 0.982 nan 8.270 nan 0.000 0.449 64 G N 0.074 108.382 108.800 -0.820 0.000 2.911 64 G HA2 0.606 4.567 3.960 0.001 0.000 0.299 64 G HA3 0.606 4.567 3.960 0.001 0.000 0.299 64 G C 0.138 174.507 174.900 -0.886 0.000 1.283 64 G CA -0.180 44.355 45.100 -0.942 0.000 0.805 64 G HN 1.076 nan 8.290 nan 0.000 0.548 65 G N -0.778 107.745 108.800 -0.461 0.000 2.179 65 G HA2 -0.187 3.774 3.960 0.001 0.000 0.220 65 G HA3 -0.187 3.774 3.960 0.001 0.000 0.220 65 G C 0.071 175.110 174.900 0.230 0.000 0.990 65 G CA 0.666 45.830 45.100 0.107 0.000 0.646 65 G HN 0.950 nan 8.290 nan 0.000 0.517 66 D N 0.941 121.357 120.400 0.025 0.000 2.468 66 D HA 0.471 5.111 4.640 0.001 0.000 0.218 66 D C 1.378 177.617 176.300 -0.102 0.000 1.155 66 D CA -0.993 52.917 54.000 -0.150 0.000 0.924 66 D CB -0.675 39.952 40.800 -0.287 0.000 1.029 66 D HN 0.336 nan 8.370 nan 0.000 0.515 67 F N 0.985 120.946 119.950 0.018 0.000 2.797 67 F HA 0.180 4.707 4.527 0.001 0.000 0.302 67 F C 1.615 177.389 175.800 -0.044 0.000 1.130 67 F CA 0.258 58.292 58.000 0.058 0.000 1.387 67 F CB -0.388 38.679 39.000 0.112 0.000 1.107 67 F HN 0.189 nan 8.300 nan 0.000 0.577 68 T N -3.105 111.197 114.554 -0.420 0.000 2.978 68 T HA 0.298 4.649 4.350 0.001 0.000 0.248 68 T C 1.585 175.956 174.700 -0.547 0.000 1.018 68 T CA -0.109 61.785 62.100 -0.343 0.000 1.026 68 T CB 0.001 68.664 68.868 -0.341 0.000 1.032 68 T HN 0.337 nan 8.240 nan 0.000 0.485 69 R N -0.201 119.863 120.500 -0.727 0.000 2.521 69 R HA 0.195 4.536 4.340 0.001 0.000 0.289 69 R C -0.113 175.819 176.300 -0.614 0.000 0.936 69 R CA 0.081 55.822 56.100 -0.598 0.000 1.089 69 R CB 0.294 30.406 30.300 -0.315 0.000 1.348 69 R HN 0.429 nan 8.270 nan 0.000 0.536 70 H N 0.864 119.868 119.070 -0.110 0.000 2.921 70 H HA -0.133 4.424 4.556 0.002 0.000 0.281 70 H C -0.078 175.171 175.328 -0.132 0.000 1.165 70 H CA 1.369 57.370 56.048 -0.078 0.000 1.151 70 H CB -1.927 27.826 29.762 -0.015 0.000 1.311 70 H HN 0.493 nan 8.280 nan 0.000 0.361 71 N N -1.805 116.712 118.700 -0.304 0.000 2.039 71 N HA 0.248 4.989 4.740 0.001 0.000 0.228 71 N C 1.357 176.493 175.510 -0.624 0.000 1.369 71 N CA 0.769 53.618 53.050 -0.334 0.000 0.806 71 N CB 0.561 38.972 38.487 -0.125 0.000 1.190 71 N HN 0.409 nan 8.380 nan 0.000 0.506 72 G N 0.073 108.341 108.800 -0.886 0.000 2.213 72 G HA2 -0.320 3.641 3.960 0.001 0.000 0.226 72 G HA3 -0.320 3.641 3.960 0.001 0.000 0.226 72 G C 0.867 175.628 174.900 -0.231 0.000 0.992 72 G CA 0.720 45.504 45.100 -0.527 0.000 0.632 72 G HN 0.795 nan 8.290 nan 0.000 0.511 73 T N -1.419 112.998 114.554 -0.228 0.000 3.069 73 T HA 0.583 4.934 4.350 0.001 0.000 0.252 73 T C 1.303 175.900 174.700 -0.171 0.000 1.053 73 T CA 1.198 63.207 62.100 -0.152 0.000 0.964 73 T CB 0.937 69.732 68.868 -0.122 0.000 1.005 73 T HN 1.408 nan 8.240 nan 0.000 0.532 74 G N -0.349 108.309 108.800 -0.237 0.000 3.212 74 G HA2 0.685 4.646 3.960 0.001 0.000 0.188 74 G HA3 0.685 4.646 3.960 0.001 0.000 0.188 74 G C 0.151 174.865 174.900 -0.309 0.000 1.254 74 G CA -0.483 44.456 45.100 -0.269 0.000 0.957 74 G HN 1.098 nan 8.290 nan 0.000 0.596 75 G N -1.154 107.358 108.800 -0.479 0.000 2.663 75 G HA2 0.462 4.423 3.960 0.001 0.000 0.686 75 G HA3 0.462 4.423 3.960 0.001 0.000 0.686 75 G C -0.639 174.021 174.900 -0.401 0.000 1.288 75 G CA 0.140 44.835 45.100 -0.674 0.000 0.836 75 G HN 1.511 nan 8.290 nan 0.000 0.584 76 K N -1.636 118.595 120.400 -0.282 0.000 2.597 76 K HA 0.768 5.089 4.320 0.001 0.000 0.282 76 K C 0.035 176.768 176.600 0.222 0.000 0.975 76 K CA -0.328 55.949 56.287 -0.017 0.000 0.867 76 K CB 1.302 33.734 32.500 -0.113 0.000 1.465 76 K HN 1.668 nan 8.250 nan 0.000 0.417 77 S N 0.484 116.324 115.700 0.233 0.000 2.707 77 S HA 0.302 4.772 4.470 0.001 0.000 0.276 77 S C 1.434 176.123 174.600 0.148 0.000 1.179 77 S CA -0.637 57.703 58.200 0.233 0.000 0.992 77 S CB 0.207 63.615 63.200 0.346 0.000 1.030 77 S HN 0.807 nan 8.310 nan 0.000 0.554 78 I N -2.258 118.220 120.570 -0.153 0.000 3.001 78 I HA 0.090 4.261 4.170 0.001 0.000 0.268 78 I C 0.660 176.591 176.117 -0.310 0.000 1.267 78 I CA 0.707 61.872 61.300 -0.225 0.000 1.472 78 I CB -0.535 37.125 38.000 -0.566 0.000 1.089 78 I HN 0.564 nan 8.210 nan 0.000 0.468 79 Y N 2.340 122.628 120.300 -0.020 0.000 2.457 79 Y HA 0.595 5.146 4.550 0.002 0.000 0.263 79 Y C 1.332 177.251 175.900 0.032 0.000 1.164 79 Y CA -0.135 57.941 58.100 -0.039 0.000 1.274 79 Y CB -0.079 38.294 38.460 -0.146 0.000 1.097 79 Y HN 0.377 nan 8.280 nan 0.000 0.523 80 G N -0.481 108.411 108.800 0.154 0.000 2.331 80 G HA2 -0.151 3.810 3.960 0.001 0.000 0.402 80 G HA3 -0.151 3.810 3.960 0.001 0.000 0.402 80 G C 0.305 175.273 174.900 0.112 0.000 1.275 80 G CA -0.404 44.761 45.100 0.109 0.000 1.003 80 G HN -0.087 nan 8.290 nan 0.000 0.500 81 E N 0.357 120.596 120.200 0.065 0.000 2.065 81 E HA -0.161 4.190 4.350 0.001 0.000 0.201 81 E C 1.276 177.939 176.600 0.106 0.000 1.016 81 E CA 2.169 58.597 56.400 0.047 0.000 0.818 81 E CB -0.153 29.557 29.700 0.017 0.000 0.749 81 E HN 0.688 nan 8.360 nan 0.000 0.453 82 K N -1.084 119.402 120.400 0.143 0.000 2.443 82 K HA 0.490 4.811 4.320 0.001 0.000 0.251 82 K C -0.656 176.117 176.600 0.289 0.000 0.972 82 K CA -0.849 55.537 56.287 0.165 0.000 0.833 82 K CB 1.744 34.282 32.500 0.063 0.000 1.317 82 K HN -0.065 nan 8.250 nan 0.000 0.441 83 F N -1.622 118.375 119.950 0.078 0.000 2.643 83 F HA 0.434 4.961 4.527 0.000 0.000 0.314 83 F C -0.492 175.319 175.800 0.017 0.000 1.096 83 F CA -1.218 56.810 58.000 0.047 0.000 0.953 83 F CB 0.944 39.985 39.000 0.067 0.000 1.345 83 F HN 0.666 nan 8.300 nan 0.000 0.468 84 E N 0.614 120.870 120.200 0.092 0.000 2.408 84 E HA 0.039 4.390 4.350 0.001 0.000 0.259 84 E C -1.074 175.452 176.600 -0.124 0.000 1.110 84 E CA -0.231 56.155 56.400 -0.023 0.000 0.929 84 E CB 0.401 30.116 29.700 0.025 0.000 0.971 84 E HN 0.608 nan 8.360 nan 0.000 0.438 85 D N 2.021 122.351 120.400 -0.117 0.000 2.358 85 D HA -0.022 4.619 4.640 0.001 0.000 0.258 85 D C 0.723 176.896 176.300 -0.212 0.000 1.223 85 D CA 0.216 54.099 54.000 -0.194 0.000 0.886 85 D CB 1.094 41.832 40.800 -0.103 0.000 1.120 85 D HN 0.625 nan 8.370 nan 0.000 0.482 86 E N 2.558 122.634 120.200 -0.206 0.000 2.046 86 E HA -0.167 4.184 4.350 0.001 0.000 0.190 86 E C 0.072 176.552 176.600 -0.200 0.000 0.982 86 E CA 0.823 57.147 56.400 -0.126 0.000 0.800 86 E CB 0.353 30.031 29.700 -0.037 0.000 0.756 86 E HN 0.639 nan 8.360 nan 0.000 0.449 87 N N -2.884 115.595 118.700 -0.367 0.000 3.227 87 N HA 0.103 4.843 4.740 0.001 0.000 0.241 87 N C -1.403 173.723 175.510 -0.640 0.000 1.480 87 N CA -0.663 52.166 53.050 -0.369 0.000 0.886 87 N CB -0.003 38.411 38.487 -0.121 0.000 1.406 87 N HN -0.065 nan 8.380 nan 0.000 0.514 88 F N -0.067 119.912 119.950 0.048 0.000 2.841 88 F HA 0.540 5.068 4.527 0.001 0.000 0.358 88 F C 1.096 176.920 175.800 0.040 0.000 1.261 88 F CA -0.706 57.328 58.000 0.056 0.000 1.233 88 F CB -0.219 38.818 39.000 0.062 0.000 1.008 88 F HN 0.442 nan 8.300 nan 0.000 0.507 89 I N -0.138 120.491 120.570 0.097 0.000 2.163 89 I HA -0.229 3.942 4.170 0.001 0.000 0.243 89 I C 0.851 176.994 176.117 0.044 0.000 1.085 89 I CA 1.330 62.665 61.300 0.059 0.000 1.347 89 I CB -0.125 37.882 38.000 0.012 0.000 1.044 89 I HN -0.004 nan 8.210 nan 0.000 0.408 90 L N 1.328 122.570 121.223 0.032 0.000 2.334 90 L HA 0.285 4.625 4.340 0.001 0.000 0.277 90 L C 0.036 176.914 176.870 0.013 0.000 1.075 90 L CA -0.521 54.312 54.840 -0.012 0.000 0.804 90 L CB 0.601 42.636 42.059 -0.040 0.000 1.174 90 L HN -0.023 nan 8.230 nan 0.000 0.438 91 K N 0.392 120.783 120.400 -0.014 0.000 2.211 91 K HA 0.398 4.719 4.320 0.001 0.000 0.237 91 K C -0.768 175.792 176.600 -0.067 0.000 1.002 91 K CA -0.922 55.379 56.287 0.024 0.000 0.885 91 K CB 1.056 33.592 32.500 0.060 0.000 1.136 91 K HN 0.400 nan 8.250 nan 0.000 0.448 92 H N 0.598 119.686 119.070 0.029 0.000 2.882 92 H HA 0.096 4.653 4.556 0.001 0.000 0.258 92 H C 0.788 176.112 175.328 -0.007 0.000 1.579 92 H CA -0.059 55.993 56.048 0.007 0.000 1.340 92 H CB -0.118 29.629 29.762 -0.025 0.000 1.645 92 H HN 0.594 nan 8.280 nan 0.000 0.541 93 T N -1.117 113.474 114.554 0.062 0.000 3.100 93 T HA 0.365 4.716 4.350 0.001 0.000 0.253 93 T C 1.083 175.812 174.700 0.048 0.000 1.118 93 T CA 0.300 62.428 62.100 0.047 0.000 1.058 93 T CB 0.425 69.305 68.868 0.020 0.000 0.953 93 T HN 0.600 nan 8.240 nan 0.000 0.515 94 G N 0.990 109.824 108.800 0.056 0.000 2.317 94 G HA2 0.461 4.422 3.960 0.001 0.000 0.293 94 G HA3 0.461 4.422 3.960 0.001 0.000 0.293 94 G C -3.321 171.619 174.900 0.066 0.000 1.287 94 G CA -1.124 44.011 45.100 0.058 0.000 0.850 94 G HN 0.008 nan 8.290 nan 0.000 0.515 95 P HA 0.356 nan 4.420 nan 0.000 0.267 95 P C 1.057 178.388 177.300 0.052 0.000 1.200 95 P CA 2.078 65.218 63.100 0.067 0.000 0.772 95 P CB 0.894 32.628 31.700 0.058 0.000 0.855 96 G N 1.556 110.389 108.800 0.055 0.000 2.241 96 G HA2 -0.202 3.759 3.960 0.001 0.000 0.244 96 G HA3 -0.202 3.759 3.960 0.001 0.000 0.244 96 G C 0.210 175.117 174.900 0.011 0.000 0.998 96 G CA -0.481 44.643 45.100 0.039 0.000 0.621 96 G HN 0.468 nan 8.290 nan 0.000 0.519 97 I N 1.265 121.835 120.570 0.001 0.000 2.648 97 I HA 0.337 4.508 4.170 0.001 0.000 0.284 97 I C 0.432 176.439 176.117 -0.183 0.000 1.153 97 I CA -0.373 60.879 61.300 -0.079 0.000 1.426 97 I CB 1.085 39.058 38.000 -0.046 0.000 1.381 97 I HN 0.161 nan 8.210 nan 0.000 0.571 98 L N 6.728 127.701 121.223 -0.417 0.000 2.287 98 L HA 0.430 4.771 4.340 0.001 0.000 0.287 98 L C -0.111 176.253 176.870 -0.845 0.000 1.022 98 L CA 0.395 54.806 54.840 -0.715 0.000 0.814 98 L CB 1.352 42.731 42.059 -1.133 0.000 1.217 98 L HN 0.633 nan 8.230 nan 0.000 0.420 99 S N 5.002 120.295 115.700 -0.679 0.000 2.549 99 S HA 0.680 5.151 4.470 0.001 0.000 0.280 99 S C -0.736 173.723 174.600 -0.234 0.000 1.109 99 S CA -0.846 57.078 58.200 -0.461 0.000 0.905 99 S CB 1.080 63.905 63.200 -0.626 0.000 1.081 99 S HN 0.506 nan 8.310 nan 0.000 0.477 100 M N 3.400 123.121 119.600 0.201 0.000 2.188 100 M HA 0.363 4.843 4.480 0.001 0.000 0.354 100 M C 0.570 177.113 176.300 0.406 0.000 1.342 100 M CA -0.279 55.177 55.300 0.261 0.000 1.117 100 M CB 0.187 32.885 32.600 0.163 0.000 1.670 100 M HN 0.785 nan 8.290 nan 0.000 0.466 101 A N 4.848 127.925 122.820 0.428 0.000 2.351 101 A HA 0.570 4.890 4.320 0.001 0.000 0.257 101 A C 0.194 177.992 177.584 0.356 0.000 1.087 101 A CA -0.325 52.020 52.037 0.512 0.000 0.798 101 A CB 0.127 19.343 19.000 0.361 0.000 1.033 101 A HN 0.972 nan 8.150 nan 0.000 0.488 102 N N -1.763 117.141 118.700 0.340 0.000 3.106 102 N HA 0.594 5.335 4.740 0.001 0.000 0.253 102 N C -0.627 174.962 175.510 0.131 0.000 1.506 102 N CA -0.116 53.031 53.050 0.161 0.000 0.876 102 N CB 1.258 39.790 38.487 0.076 0.000 1.452 102 N HN 0.627 nan 8.380 nan 0.000 0.542 103 A N -1.225 121.635 122.820 0.065 0.000 2.594 103 A HA 0.803 5.124 4.320 0.001 0.000 0.287 103 A C 0.598 178.199 177.584 0.029 0.000 1.227 103 A CA 0.363 52.431 52.037 0.051 0.000 0.952 103 A CB -1.041 17.978 19.000 0.032 0.000 1.161 103 A HN 1.422 nan 8.150 nan 0.000 0.524 104 G N -0.184 108.625 108.800 0.015 0.000 2.368 104 G HA2 0.316 4.277 3.960 0.001 0.000 0.302 104 G HA3 0.316 4.277 3.960 0.001 0.000 0.302 104 G C -3.529 171.370 174.900 -0.003 0.000 1.329 104 G CA -0.563 44.539 45.100 0.004 0.000 0.935 104 G HN 0.005 nan 8.290 nan 0.000 0.590 105 P HA 0.168 nan 4.420 nan 0.000 0.268 105 P C -0.058 177.249 177.300 0.011 0.000 1.204 105 P CA 0.348 63.462 63.100 0.024 0.000 0.768 105 P CB 0.289 32.009 31.700 0.032 0.000 0.842 106 N N 0.255 118.956 118.700 0.003 0.000 2.758 106 N HA -0.125 4.616 4.740 0.001 0.000 0.248 106 N C 0.050 175.529 175.510 -0.051 0.000 1.076 106 N CA 1.522 54.553 53.050 -0.032 0.000 0.696 106 N CB -2.149 36.338 38.487 0.001 0.000 0.979 106 N HN 0.668 nan 8.380 nan 0.000 0.550 107 T N -3.780 110.731 114.554 -0.072 0.000 3.415 107 T HA 0.171 4.522 4.350 0.001 0.000 0.282 107 T C 0.084 174.724 174.700 -0.100 0.000 1.007 107 T CA -0.651 61.416 62.100 -0.055 0.000 0.958 107 T CB 0.291 69.151 68.868 -0.014 0.000 1.171 107 T HN 0.026 nan 8.240 nan 0.000 0.500 108 N N 1.360 119.893 118.700 -0.279 0.000 2.497 108 N HA 0.390 5.130 4.740 0.001 0.000 0.268 108 N C 0.795 176.197 175.510 -0.180 0.000 1.171 108 N CA 0.324 53.128 53.050 -0.411 0.000 0.948 108 N CB 1.745 39.558 38.487 -1.124 0.000 1.069 108 N HN 0.584 nan 8.380 nan 0.000 0.460 109 G N 0.582 109.415 108.800 0.054 0.000 2.694 109 G HA2 0.046 4.006 3.960 0.001 0.000 0.212 109 G HA3 0.046 4.006 3.960 0.001 0.000 0.212 109 G C 0.720 175.819 174.900 0.332 0.000 2.030 109 G CA 0.099 45.324 45.100 0.208 0.000 0.731 109 G HN 0.535 nan 8.290 nan 0.000 0.795 110 S N -1.013 114.856 115.700 0.281 0.000 2.589 110 S HA 0.276 4.747 4.470 0.001 0.000 0.235 110 S C 0.675 175.604 174.600 0.548 0.000 1.051 110 S CA -0.163 58.310 58.200 0.455 0.000 0.978 110 S CB 0.184 63.684 63.200 0.500 0.000 0.929 110 S HN 0.391 nan 8.310 nan 0.000 0.523 111 Q N 1.244 121.229 119.800 0.308 0.000 2.352 111 Q HA 0.545 4.886 4.340 0.001 0.000 0.260 111 Q C -0.827 175.342 176.000 0.281 0.000 0.976 111 Q CA -0.174 55.747 55.803 0.196 0.000 0.881 111 Q CB 0.638 29.439 28.738 0.105 0.000 1.235 111 Q HN 0.649 nan 8.270 nan 0.000 0.419 112 F N -0.330 119.768 119.950 0.247 0.000 2.685 112 F HA 0.781 5.309 4.527 0.001 0.000 0.315 112 F C -1.355 174.578 175.800 0.221 0.000 1.126 112 F CA -1.713 56.414 58.000 0.211 0.000 0.950 112 F CB 1.055 40.227 39.000 0.286 0.000 1.360 112 F HN 0.413 nan 8.300 nan 0.000 0.469 113 F N -0.393 119.690 119.950 0.222 0.000 2.599 113 F HA 0.824 5.351 4.527 0.001 0.000 0.311 113 F C -1.623 174.292 175.800 0.192 0.000 1.076 113 F CA -1.831 56.232 58.000 0.106 0.000 0.937 113 F CB 1.491 40.443 39.000 -0.079 0.000 1.282 113 F HN 0.456 nan 8.300 nan 0.000 0.460 114 I N 2.672 123.470 120.570 0.380 0.000 2.328 114 I HA 0.301 4.472 4.170 0.001 0.000 0.287 114 I C -0.605 175.658 176.117 0.244 0.000 1.012 114 I CA -0.631 60.817 61.300 0.248 0.000 1.195 114 I CB 1.046 39.229 38.000 0.305 0.000 1.350 114 I HN 0.671 nan 8.210 nan 0.000 0.464 115 C N 3.963 123.398 119.300 0.226 0.000 2.632 115 C HA 0.174 4.635 4.460 0.001 0.000 0.415 115 C C 1.753 176.826 174.990 0.138 0.000 1.332 115 C CA -0.301 58.840 59.018 0.206 0.000 1.874 115 C CB -0.090 27.783 27.740 0.221 0.000 2.596 115 C HN 0.855 nan 8.230 nan 0.000 0.590 116 T N -1.131 113.501 114.554 0.129 0.000 3.174 116 T HA 0.547 4.898 4.350 0.001 0.000 0.269 116 T C 0.034 174.807 174.700 0.122 0.000 1.017 116 T CA 0.292 62.457 62.100 0.109 0.000 0.899 116 T CB 0.059 68.981 68.868 0.091 0.000 1.077 116 T HN 1.020 nan 8.240 nan 0.000 0.552 117 A N 0.780 123.689 122.820 0.148 0.000 2.602 117 A HA 0.700 5.021 4.320 0.001 0.000 0.290 117 A C -1.083 176.573 177.584 0.120 0.000 1.114 117 A CA -1.163 50.961 52.037 0.145 0.000 0.683 117 A CB 1.186 20.307 19.000 0.201 0.000 1.281 117 A HN 0.250 nan 8.150 nan 0.000 0.416 118 K N 0.895 121.353 120.400 0.097 0.000 2.383 118 K HA 0.363 4.684 4.320 0.001 0.000 0.286 118 K C -0.099 176.481 176.600 -0.034 0.000 1.051 118 K CA 0.803 57.125 56.287 0.059 0.000 0.974 118 K CB 0.242 32.784 32.500 0.070 0.000 0.968 118 K HN 0.737 nan 8.250 nan 0.000 0.475 119 T N 1.608 116.042 114.554 -0.201 0.000 3.444 119 T HA 0.079 4.430 4.350 0.001 0.000 0.265 119 T C 0.836 175.035 174.700 -0.837 0.000 1.537 119 T CA -0.778 60.795 62.100 -0.877 0.000 1.530 119 T CB 0.507 68.949 68.868 -0.710 0.000 0.958 119 T HN 0.705 nan 8.240 nan 0.000 0.684 120 E N 1.572 121.573 120.200 -0.331 0.000 2.209 120 E HA -0.216 4.135 4.350 0.001 0.000 0.196 120 E C 1.395 177.965 176.600 -0.049 0.000 0.993 120 E CA 1.207 57.565 56.400 -0.071 0.000 0.819 120 E CB -0.817 28.935 29.700 0.087 0.000 0.745 120 E HN 0.963 nan 8.360 nan 0.000 0.477 121 W N 1.202 122.496 121.300 -0.011 0.000 2.611 121 W HA 0.149 4.809 4.660 0.001 0.000 0.251 121 W C 1.565 178.069 176.519 -0.024 0.000 1.265 121 W CA 0.133 57.464 57.345 -0.023 0.000 1.295 121 W CB -0.594 28.840 29.460 -0.043 0.000 1.129 121 W HN -0.100 nan 8.180 nan 0.000 0.630 122 L N 1.029 121.959 121.223 -0.489 0.000 2.558 122 L HA 0.074 4.415 4.340 0.001 0.000 0.225 122 L C 0.368 177.172 176.870 -0.110 0.000 1.128 122 L CA 0.026 54.684 54.840 -0.303 0.000 0.868 122 L CB -0.800 40.823 42.059 -0.727 0.000 1.006 122 L HN -0.214 nan 8.230 nan 0.000 0.454 123 D N 1.251 121.633 120.400 -0.029 0.000 2.493 123 D HA 0.199 4.840 4.640 0.001 0.000 0.240 123 D C 1.299 177.597 176.300 -0.004 0.000 1.142 123 D CA 1.324 55.415 54.000 0.151 0.000 0.872 123 D CB 1.064 41.945 40.800 0.135 0.000 1.173 123 D HN 0.272 nan 8.370 nan 0.000 0.467 124 G N 2.316 111.059 108.800 -0.095 0.000 2.179 124 G HA2 -0.375 3.586 3.960 0.001 0.000 0.260 124 G HA3 -0.375 3.586 3.960 0.001 0.000 0.260 124 G C 1.053 175.307 174.900 -1.076 0.000 0.977 124 G CA 0.624 45.307 45.100 -0.695 0.000 0.641 124 G HN 0.535 nan 8.290 nan 0.000 0.533 125 K N -0.875 119.275 120.400 -0.418 0.000 2.387 125 K HA 0.196 4.517 4.320 0.001 0.000 0.197 125 K C 0.346 176.872 176.600 -0.124 0.000 1.127 125 K CA 0.082 56.198 56.287 -0.286 0.000 0.950 125 K CB 0.513 32.919 32.500 -0.156 0.000 1.017 125 K HN 0.497 nan 8.250 nan 0.000 0.519 126 H N 0.616 119.913 119.070 0.379 0.000 2.529 126 H HA 0.244 4.801 4.556 0.002 0.000 0.348 126 H C -0.866 174.803 175.328 0.568 0.000 1.079 126 H CA -0.737 55.608 56.048 0.495 0.000 1.198 126 H CB 2.187 32.265 29.762 0.527 0.000 1.521 126 H HN -0.226 nan 8.280 nan 0.000 0.514 127 V N 4.476 124.654 119.914 0.441 0.000 2.427 127 V HA 0.010 4.131 4.120 0.001 0.000 0.268 127 V C 0.578 176.816 176.094 0.239 0.000 1.046 127 V CA -0.410 62.019 62.300 0.215 0.000 0.970 127 V CB 0.838 32.658 31.823 -0.004 0.000 1.001 127 V HN 0.425 nan 8.190 nan 0.000 0.476 128 V N 7.141 127.131 119.914 0.125 0.000 2.530 128 V HA 0.247 4.368 4.120 0.001 0.000 0.282 128 V C 0.516 176.695 176.094 0.141 0.000 1.048 128 V CA 0.240 62.528 62.300 -0.021 0.000 0.997 128 V CB 0.793 32.505 31.823 -0.184 0.000 0.987 128 V HN 0.947 nan 8.190 nan 0.000 0.477 129 F N 1.746 121.650 119.950 -0.076 0.000 2.974 129 F HA 0.789 5.317 4.527 0.002 0.000 0.357 129 F C 0.394 175.997 175.800 -0.329 0.000 1.114 129 F CA -0.002 57.960 58.000 -0.064 0.000 1.099 129 F CB 0.093 39.028 39.000 -0.108 0.000 1.205 129 F HN 0.586 nan 8.300 nan 0.000 0.535 130 G N 1.064 109.268 108.800 -0.994 0.000 2.550 130 G HA2 0.553 4.513 3.960 0.001 0.000 0.293 130 G HA3 0.553 4.513 3.960 0.001 0.000 0.293 130 G C -2.123 172.300 174.900 -0.795 0.000 1.402 130 G CA -0.772 43.543 45.100 -1.309 0.000 0.784 130 G HN 0.413 nan 8.290 nan 0.000 0.482 131 K N -1.292 118.759 120.400 -0.582 0.000 2.551 131 K HA 0.675 4.996 4.320 0.001 0.000 0.269 131 K C -1.045 175.514 176.600 -0.068 0.000 0.949 131 K CA -0.955 55.219 56.287 -0.189 0.000 0.849 131 K CB 2.065 34.580 32.500 0.024 0.000 1.411 131 K HN 0.411 nan 8.250 nan 0.000 0.432 132 V N 3.118 123.038 119.914 0.011 0.000 2.493 132 V HA -0.035 4.086 4.120 0.001 0.000 0.292 132 V C 1.274 177.310 176.094 -0.096 0.000 1.016 132 V CA 0.320 62.576 62.300 -0.074 0.000 1.097 132 V CB 0.640 32.426 31.823 -0.060 0.000 0.947 132 V HN 0.894 nan 8.190 nan 0.000 0.479 133 K N 3.727 124.035 120.400 -0.154 0.000 2.172 133 K HA 0.193 4.514 4.320 0.001 0.000 0.203 133 K C 0.473 177.010 176.600 -0.105 0.000 1.040 133 K CA 0.466 56.694 56.287 -0.099 0.000 0.974 133 K CB 0.451 32.895 32.500 -0.093 0.000 0.857 133 K HN 0.804 nan 8.250 nan 0.000 0.464 134 E N -1.104 119.004 120.200 -0.153 0.000 2.288 134 E HA 0.342 4.693 4.350 0.001 0.000 0.268 134 E C -0.691 175.821 176.600 -0.146 0.000 0.885 134 E CA -0.267 56.061 56.400 -0.120 0.000 0.767 134 E CB 1.947 31.588 29.700 -0.097 0.000 1.220 134 E HN 0.440 nan 8.360 nan 0.000 0.427 135 G N 1.765 110.508 108.800 -0.094 0.000 2.142 135 G HA2 -0.275 3.686 3.960 0.001 0.000 0.225 135 G HA3 -0.275 3.686 3.960 0.001 0.000 0.225 135 G C 0.571 175.431 174.900 -0.067 0.000 1.015 135 G CA 0.414 45.467 45.100 -0.078 0.000 0.716 135 G HN 0.491 nan 8.290 nan 0.000 0.508 136 M N 1.768 121.335 119.600 -0.055 0.000 2.213 136 M HA -0.032 4.449 4.480 0.001 0.000 0.263 136 M C 2.431 178.723 176.300 -0.012 0.000 1.062 136 M CA 2.379 57.662 55.300 -0.029 0.000 1.105 136 M CB -0.461 32.129 32.600 -0.018 0.000 1.385 136 M HN 0.564 nan 8.290 nan 0.000 0.417 137 N N 0.276 118.968 118.700 -0.013 0.000 2.223 137 N HA -0.177 4.564 4.740 0.001 0.000 0.185 137 N C 1.441 176.952 175.510 0.002 0.000 1.016 137 N CA 1.582 54.630 53.050 -0.005 0.000 0.863 137 N CB -0.758 37.726 38.487 -0.006 0.000 0.983 137 N HN 0.349 nan 8.380 nan 0.000 0.429 138 I N 1.078 121.649 120.570 0.001 0.000 2.353 138 I HA -0.087 4.084 4.170 0.001 0.000 0.248 138 I C 2.393 178.520 176.117 0.016 0.000 1.119 138 I CA 0.372 61.682 61.300 0.017 0.000 1.417 138 I CB -1.039 36.970 38.000 0.016 0.000 1.078 138 I HN -0.047 nan 8.210 nan 0.000 0.421 139 V N 1.033 120.951 119.914 0.007 0.000 2.343 139 V HA -0.244 3.877 4.120 0.001 0.000 0.247 139 V C 2.424 178.524 176.094 0.010 0.000 1.051 139 V CA 1.607 63.913 62.300 0.009 0.000 1.036 139 V CB -0.694 31.148 31.823 0.032 0.000 0.654 139 V HN 0.413 nan 8.190 nan 0.000 0.451 140 E N 0.357 120.563 120.200 0.009 0.000 2.110 140 E HA -0.205 4.146 4.350 0.001 0.000 0.193 140 E C 2.312 178.905 176.600 -0.012 0.000 0.988 140 E CA 1.301 57.702 56.400 0.002 0.000 0.804 140 E CB -0.346 29.354 29.700 -0.001 0.000 0.745 140 E HN 0.615 nan 8.360 nan 0.000 0.458 141 A N 0.967 123.788 122.820 0.002 0.000 1.933 141 A HA -0.187 4.134 4.320 0.001 0.000 0.218 141 A C 2.139 179.753 177.584 0.051 0.000 1.175 141 A CA 1.312 53.353 52.037 0.007 0.000 0.628 141 A CB -0.421 18.616 19.000 0.061 0.000 0.814 141 A HN 0.142 nan 8.150 nan 0.000 0.444 142 M N -0.660 119.001 119.600 0.102 0.000 2.159 142 M HA -0.183 4.298 4.480 0.001 0.000 0.263 142 M C 1.931 178.308 176.300 0.128 0.000 1.063 142 M CA 1.670 57.075 55.300 0.176 0.000 1.110 142 M CB -0.478 32.115 32.600 -0.012 0.000 1.374 142 M HN 0.478 nan 8.290 nan 0.000 0.411 143 E N 0.122 120.336 120.200 0.023 0.000 2.209 143 E HA -0.191 4.159 4.350 0.001 0.000 0.196 143 E C 1.842 178.415 176.600 -0.045 0.000 0.993 143 E CA 0.887 57.290 56.400 0.005 0.000 0.819 143 E CB -0.185 29.515 29.700 0.001 0.000 0.745 143 E HN 0.531 nan 8.360 nan 0.000 0.477 144 R N -0.202 120.195 120.500 -0.170 0.000 2.307 144 R HA -0.014 4.327 4.340 0.001 0.000 0.199 144 R C 1.029 177.070 176.300 -0.431 0.000 1.000 144 R CA 0.454 56.371 56.100 -0.304 0.000 1.023 144 R CB 0.049 30.120 30.300 -0.382 0.000 0.908 144 R HN 0.144 nan 8.270 nan 0.000 0.473 145 F N -0.070 119.882 119.950 0.004 0.000 2.765 145 F HA 0.231 4.758 4.527 0.001 0.000 0.302 145 F C 1.684 177.493 175.800 0.015 0.000 1.111 145 F CA -0.297 57.709 58.000 0.009 0.000 1.359 145 F CB -0.037 38.967 39.000 0.007 0.000 1.097 145 F HN -0.057 nan 8.300 nan 0.000 0.577 146 G N -0.298 108.573 108.800 0.119 0.000 2.525 146 G HA2 0.517 4.478 3.960 0.001 0.000 0.287 146 G HA3 0.517 4.478 3.960 0.001 0.000 0.287 146 G C -0.523 174.416 174.900 0.066 0.000 1.350 146 G CA -0.009 45.146 45.100 0.092 0.000 1.039 146 G HN 0.206 nan 8.290 nan 0.000 0.513 147 S N -2.210 113.527 115.700 0.061 0.000 2.625 147 S HA 0.445 4.916 4.470 0.001 0.000 0.271 147 S C 0.860 175.493 174.600 0.056 0.000 1.161 147 S CA -0.859 57.372 58.200 0.052 0.000 0.820 147 S CB 1.931 65.162 63.200 0.052 0.000 1.137 147 S HN 0.382 nan 8.310 nan 0.000 0.470 148 R N 1.735 122.264 120.500 0.047 0.000 2.103 148 R HA -0.122 4.219 4.340 0.001 0.000 0.242 148 R C 1.412 177.745 176.300 0.055 0.000 1.142 148 R CA 2.252 58.381 56.100 0.049 0.000 0.960 148 R CB -1.325 28.994 30.300 0.032 0.000 0.858 148 R HN 0.922 nan 8.270 nan 0.000 0.439 149 N N -1.035 117.695 118.700 0.049 0.000 2.398 149 N HA 0.030 4.771 4.740 0.001 0.000 0.188 149 N C 1.018 176.564 175.510 0.059 0.000 1.122 149 N CA 0.957 54.038 53.050 0.052 0.000 0.866 149 N CB 0.383 38.895 38.487 0.042 0.000 0.970 149 N HN 0.295 nan 8.380 nan 0.000 0.462 150 G N -0.338 108.499 108.800 0.061 0.000 2.213 150 G HA2 -0.302 3.659 3.960 0.001 0.000 0.226 150 G HA3 -0.302 3.659 3.960 0.001 0.000 0.226 150 G C -0.074 174.861 174.900 0.059 0.000 0.992 150 G CA 0.130 45.263 45.100 0.054 0.000 0.632 150 G HN 0.637 nan 8.290 nan 0.000 0.511 151 K N 2.172 122.611 120.400 0.065 0.000 2.401 151 K HA 0.398 4.719 4.320 0.001 0.000 0.278 151 K C 0.493 177.141 176.600 0.081 0.000 1.018 151 K CA 0.766 57.096 56.287 0.072 0.000 0.981 151 K CB 0.291 32.829 32.500 0.063 0.000 0.933 151 K HN 0.477 nan 8.250 nan 0.000 0.477 152 T N 0.509 115.117 114.554 0.091 0.000 2.845 152 T HA 0.117 4.467 4.350 0.001 0.000 0.288 152 T C 1.323 176.086 174.700 0.105 0.000 0.980 152 T CA -0.345 61.822 62.100 0.112 0.000 1.071 152 T CB 1.342 70.277 68.868 0.112 0.000 0.941 152 T HN 0.571 nan 8.240 nan 0.000 0.487 153 S N 2.024 117.810 115.700 0.143 0.000 2.428 153 S HA 0.091 4.562 4.470 0.001 0.000 0.230 153 S C 0.619 175.274 174.600 0.092 0.000 1.014 153 S CA 0.236 58.513 58.200 0.129 0.000 0.957 153 S CB -0.337 62.968 63.200 0.174 0.000 0.784 153 S HN 0.761 nan 8.310 nan 0.000 0.499 154 K N 0.478 120.907 120.400 0.050 0.000 2.400 154 K HA 0.484 4.804 4.320 0.001 0.000 0.246 154 K C -1.246 175.305 176.600 -0.081 0.000 0.995 154 K CA -0.938 55.304 56.287 -0.074 0.000 0.840 154 K CB 1.497 33.837 32.500 -0.266 0.000 1.293 154 K HN -0.061 nan 8.250 nan 0.000 0.445 155 K N 2.261 122.617 120.400 -0.072 0.000 2.349 155 K HA 0.164 4.485 4.320 0.001 0.000 0.288 155 K C -0.648 175.919 176.600 -0.054 0.000 1.058 155 K CA -0.101 56.169 56.287 -0.029 0.000 0.953 155 K CB 0.290 32.781 32.500 -0.015 0.000 0.997 155 K HN 0.347 nan 8.250 nan 0.000 0.477 156 I N 5.327 125.903 120.570 0.011 0.000 2.330 156 I HA 0.211 4.382 4.170 0.001 0.000 0.289 156 I C 0.180 176.388 176.117 0.152 0.000 1.001 156 I CA -0.401 60.916 61.300 0.028 0.000 1.193 156 I CB 0.566 38.592 38.000 0.043 0.000 1.345 156 I HN 0.767 nan 8.210 nan 0.000 0.461 157 T N 3.726 118.351 114.554 0.119 0.000 2.916 157 T HA 0.696 5.047 4.350 0.001 0.000 0.292 157 T C -0.126 174.663 174.700 0.148 0.000 1.055 157 T CA -0.751 61.435 62.100 0.144 0.000 1.009 157 T CB 2.100 71.007 68.868 0.065 0.000 1.118 157 T HN 0.277 nan 8.240 nan 0.000 0.497 158 I N 2.519 123.145 120.570 0.094 0.000 2.256 158 I HA 0.322 4.493 4.170 0.001 0.000 0.294 158 I C 1.696 177.815 176.117 0.003 0.000 1.127 158 I CA -0.766 60.536 61.300 0.004 0.000 1.247 158 I CB 0.437 38.269 38.000 -0.280 0.000 1.460 158 I HN 0.963 nan 8.210 nan 0.000 0.511 159 A N 4.106 126.956 122.820 0.051 0.000 1.933 159 A HA -0.133 4.188 4.320 0.001 0.000 0.218 159 A C 0.805 178.419 177.584 0.051 0.000 1.175 159 A CA 1.543 53.609 52.037 0.048 0.000 0.628 159 A CB -0.121 18.917 19.000 0.063 0.000 0.814 159 A HN 0.664 nan 8.150 nan 0.000 0.444 160 D N -3.387 117.060 120.400 0.079 0.000 2.609 160 D HA 0.521 5.162 4.640 0.001 0.000 0.239 160 D C -1.279 175.035 176.300 0.023 0.000 1.229 160 D CA 0.227 54.281 54.000 0.090 0.000 0.808 160 D CB 1.850 42.777 40.800 0.212 0.000 1.448 160 D HN 0.554 nan 8.370 nan 0.000 0.433 161 C N 0.273 119.476 119.300 -0.161 0.000 3.307 161 C HA 1.099 5.560 4.460 0.001 0.000 0.333 161 C C 0.086 174.676 174.990 -0.667 0.000 1.291 161 C CA -0.020 58.664 59.018 -0.556 0.000 1.273 161 C CB 1.136 28.766 27.740 -0.184 0.000 1.580 161 C HN 0.856 nan 8.230 nan 0.000 0.481 162 G N 0.327 108.510 108.800 -1.029 0.000 2.348 162 G HA2 0.506 4.467 3.960 0.001 0.000 0.296 162 G HA3 0.506 4.467 3.960 0.001 0.000 0.296 162 G C -2.327 172.483 174.900 -0.149 0.000 1.258 162 G CA -0.450 44.427 45.100 -0.372 0.000 0.868 162 G HN 1.075 nan 8.290 nan 0.000 0.488 163 Q N -0.305 119.554 119.800 0.098 0.000 2.271 163 Q HA 0.626 4.967 4.340 0.001 0.000 0.258 163 Q C 0.417 176.567 176.000 0.250 0.000 0.936 163 Q CA -0.606 55.290 55.803 0.156 0.000 0.909 163 Q CB 1.477 30.263 28.738 0.081 0.000 1.253 163 Q HN 0.431 nan 8.270 nan 0.000 0.440 164 L N 2.444 123.815 121.223 0.247 0.000 2.298 164 L HA 0.194 4.535 4.340 0.001 0.000 0.209 164 L C 0.632 177.554 176.870 0.087 0.000 1.084 164 L CA 0.494 55.431 54.840 0.162 0.000 0.816 164 L CB 0.153 42.291 42.059 0.133 0.000 0.967 164 L HN 0.716 nan 8.230 nan 0.000 0.460 165 E N 0.000 120.248 120.200 0.079 0.000 2.725 165 E HA 0.000 4.351 4.350 0.001 0.000 0.291 165 E CA 0.000 56.431 56.400 0.051 0.000 0.976 165 E CB 0.000 29.722 29.700 0.036 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440