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 2uyg_1_J DATA FIRST_RESID 1 DATA SEQUENCE MVLILNGPNL NLLGRREPEV YGRTTLEELE ALCEAWGAEL GLGVVFRQTN DATA SEQUENCE YEGQLIEWVQ QAHQEGFLAI VLNPGALTHY SYALLDAIRA QPLPVVEVHL DATA SEQUENCE TNLHAREEFR RHSVTAPACR GIVSGFGPLS YKLALVYLAE TL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.494 176.300 0.324 0.000 1.140 1 M CA 0.000 55.391 55.300 0.152 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 V N 5.077 125.188 119.914 0.328 0.000 2.709 2 V HA 0.720 4.840 4.120 0.001 0.000 0.308 2 V C -1.910 174.196 176.094 0.020 0.000 1.062 2 V CA -0.621 61.803 62.300 0.208 0.000 0.901 2 V CB 2.111 34.002 31.823 0.114 0.000 1.003 2 V HN 0.933 nan 8.190 nan 0.000 0.425 3 L N 6.600 127.620 121.223 -0.339 0.000 2.264 3 L HA 0.569 4.910 4.340 0.001 0.000 0.289 3 L C -0.560 176.141 176.870 -0.282 0.000 1.044 3 L CA -0.532 53.924 54.840 -0.640 0.000 0.807 3 L CB 1.229 42.664 42.059 -1.041 0.000 1.192 3 L HN 0.690 nan 8.230 nan 0.000 0.425 4 I N 6.382 126.831 120.570 -0.203 0.000 2.312 4 I HA 0.306 4.476 4.170 0.001 0.000 0.290 4 I C -0.455 175.464 176.117 -0.330 0.000 1.008 4 I CA -0.372 60.842 61.300 -0.144 0.000 1.226 4 I CB 1.219 39.248 38.000 0.048 0.000 1.371 4 I HN 0.430 nan 8.210 nan 0.000 0.468 5 L N 6.778 127.857 121.223 -0.241 0.000 2.346 5 L HA 0.512 4.852 4.340 0.001 0.000 0.276 5 L C -0.802 175.982 176.870 -0.144 0.000 1.006 5 L CA -0.647 54.075 54.840 -0.197 0.000 0.817 5 L CB 1.901 43.939 42.059 -0.034 0.000 1.272 5 L HN 0.562 nan 8.230 nan 0.000 0.421 6 N N 0.619 119.250 118.700 -0.114 0.000 2.249 6 N HA 0.623 5.364 4.740 0.001 0.000 0.296 6 N C -0.193 175.336 175.510 0.032 0.000 1.051 6 N CA -0.515 52.500 53.050 -0.057 0.000 0.815 6 N CB 2.246 40.657 38.487 -0.126 0.000 1.487 6 N HN 0.689 nan 8.380 nan 0.000 0.475 7 G N 0.657 109.470 108.800 0.020 0.000 2.531 7 G HA2 0.441 4.401 3.960 0.001 0.000 0.281 7 G HA3 0.441 4.401 3.960 0.001 0.000 0.281 7 G C -2.556 172.360 174.900 0.028 0.000 1.382 7 G CA -1.524 43.590 45.100 0.023 0.000 1.045 7 G HN 0.276 nan 8.290 nan 0.000 0.533 8 P HA -0.004 nan 4.420 nan 0.000 0.263 8 P C 0.085 177.395 177.300 0.016 0.000 1.175 8 P CA 0.652 63.757 63.100 0.009 0.000 0.761 8 P CB 0.326 32.031 31.700 0.007 0.000 0.794 9 N N 0.349 119.050 118.700 0.002 0.000 2.967 9 N HA -0.188 4.553 4.740 0.001 0.000 0.218 9 N C 0.775 176.257 175.510 -0.047 0.000 0.870 9 N CA 1.012 54.052 53.050 -0.017 0.000 1.030 9 N CB -1.662 36.819 38.487 -0.009 0.000 1.027 9 N HN 0.333 nan 8.380 nan 0.000 0.603 10 L N 2.029 123.236 121.223 -0.027 0.000 2.465 10 L HA -0.035 4.305 4.340 0.001 0.000 0.224 10 L C 2.089 178.959 176.870 -0.001 0.000 1.145 10 L CA 1.032 55.851 54.840 -0.036 0.000 0.834 10 L CB -0.406 41.662 42.059 0.014 0.000 0.944 10 L HN 0.327 nan 8.230 nan 0.000 0.451 11 N N 0.906 119.618 118.700 0.020 0.000 2.364 11 N HA -0.200 4.541 4.740 0.001 0.000 0.183 11 N C 1.329 176.843 175.510 0.006 0.000 1.022 11 N CA 1.230 54.300 53.050 0.033 0.000 0.883 11 N CB -0.329 38.187 38.487 0.048 0.000 0.965 11 N HN 0.403 nan 8.380 nan 0.000 0.438 12 L N 0.382 121.592 121.223 -0.022 0.000 2.653 12 L HA 0.234 4.575 4.340 0.001 0.000 0.232 12 L C 0.123 176.963 176.870 -0.050 0.000 1.169 12 L CA -0.540 54.282 54.840 -0.029 0.000 0.951 12 L CB -0.312 41.730 42.059 -0.029 0.000 1.181 12 L HN 0.038 nan 8.230 nan 0.000 0.460 13 L N 0.921 122.108 121.223 -0.059 0.000 2.525 13 L HA 0.168 4.509 4.340 0.001 0.000 0.278 13 L C 1.306 178.168 176.870 -0.014 0.000 1.218 13 L CA 1.567 56.371 54.840 -0.059 0.000 0.878 13 L CB 0.380 42.416 42.059 -0.038 0.000 1.127 13 L HN 0.402 nan 8.230 nan 0.000 0.492 14 G N 3.055 111.863 108.800 0.013 0.000 2.279 14 G HA2 -0.232 3.729 3.960 0.001 0.000 0.223 14 G HA3 -0.232 3.729 3.960 0.001 0.000 0.223 14 G C 1.388 176.307 174.900 0.032 0.000 1.015 14 G CA 0.274 45.390 45.100 0.027 0.000 0.621 14 G HN 0.502 nan 8.290 nan 0.000 0.506 15 R N 0.442 120.957 120.500 0.025 0.000 2.225 15 R HA 0.130 4.470 4.340 0.001 0.000 0.194 15 R C 1.356 177.685 176.300 0.048 0.000 0.949 15 R CA 0.374 56.492 56.100 0.031 0.000 1.088 15 R CB 0.000 30.311 30.300 0.019 0.000 1.106 15 R HN 0.621 nan 8.270 nan 0.000 0.566 16 R N 2.743 123.272 120.500 0.049 0.000 2.507 16 R HA 0.031 4.372 4.340 0.001 0.000 0.341 16 R C -0.641 175.767 176.300 0.180 0.000 0.960 16 R CA 0.127 56.289 56.100 0.103 0.000 1.032 16 R CB 0.056 30.403 30.300 0.078 0.000 0.933 16 R HN -0.044 nan 8.270 nan 0.000 0.418 17 E N 1.710 121.993 120.200 0.138 0.000 9.117 17 E HA -0.166 4.185 4.350 0.001 0.000 0.474 17 E C -2.231 174.426 176.600 0.096 0.000 1.367 17 E CA 0.957 57.430 56.400 0.121 0.000 2.381 17 E CB -0.356 29.437 29.700 0.154 0.000 1.023 17 E HN 0.632 nan 8.360 nan 0.000 0.272 18 P HA 0.166 nan 4.420 nan 0.000 0.208 18 P C 0.793 178.117 177.300 0.041 0.000 1.107 18 P CA 0.521 63.653 63.100 0.053 0.000 0.928 18 P CB 0.146 31.867 31.700 0.034 0.000 0.778 19 E N 0.096 120.304 120.200 0.014 0.000 2.072 19 E HA -0.045 4.306 4.350 0.001 0.000 0.190 19 E C 2.052 178.625 176.600 -0.045 0.000 0.982 19 E CA 0.942 57.336 56.400 -0.011 0.000 0.803 19 E CB -0.208 29.479 29.700 -0.021 0.000 0.755 19 E HN -0.045 nan 8.360 nan 0.000 0.453 20 V N -0.031 119.835 119.914 -0.081 0.000 2.255 20 V HA -0.234 3.887 4.120 0.001 0.000 0.243 20 V C 1.949 177.876 176.094 -0.278 0.000 1.038 20 V CA 1.755 63.911 62.300 -0.240 0.000 1.008 20 V CB -0.630 30.976 31.823 -0.361 0.000 0.645 20 V HN 0.241 nan 8.190 nan 0.000 0.449 21 Y N -0.005 120.317 120.300 0.037 0.000 2.396 21 Y HA 0.490 5.041 4.550 0.001 0.000 0.292 21 Y C 1.463 177.395 175.900 0.054 0.000 1.128 21 Y CA 0.810 58.941 58.100 0.052 0.000 1.194 21 Y CB 0.203 38.699 38.460 0.060 0.000 1.124 21 Y HN 0.440 nan 8.280 nan 0.000 0.543 22 G N 0.488 109.392 108.800 0.173 0.000 2.592 22 G HA2 -0.177 3.784 3.960 0.001 0.000 0.684 22 G HA3 -0.177 3.784 3.960 0.001 0.000 0.684 22 G C 0.344 175.309 174.900 0.109 0.000 1.291 22 G CA -0.290 44.883 45.100 0.121 0.000 0.891 22 G HN 0.236 nan 8.290 nan 0.000 0.544 23 R N -0.779 119.767 120.500 0.077 0.000 2.210 23 R HA 0.128 4.469 4.340 0.001 0.000 0.203 23 R C 1.504 177.827 176.300 0.039 0.000 1.010 23 R CA 1.179 57.311 56.100 0.054 0.000 1.008 23 R CB -0.595 29.728 30.300 0.039 0.000 0.923 23 R HN 1.220 nan 8.270 nan 0.000 0.469 24 T N 2.051 116.631 114.554 0.042 0.000 2.916 24 T HA 0.098 4.448 4.350 0.001 0.000 0.303 24 T C 0.414 175.115 174.700 0.000 0.000 1.025 24 T CA -0.136 61.971 62.100 0.012 0.000 1.142 24 T CB 1.088 69.960 68.868 0.007 0.000 0.947 24 T HN 0.395 nan 8.240 nan 0.000 0.544 25 T N 2.936 117.473 114.554 -0.028 0.000 2.912 25 T HA 0.393 4.743 4.350 0.001 0.000 0.280 25 T C 1.329 176.000 174.700 -0.049 0.000 0.989 25 T CA -0.972 61.110 62.100 -0.029 0.000 0.995 25 T CB 1.060 69.910 68.868 -0.031 0.000 1.077 25 T HN 0.476 nan 8.240 nan 0.000 0.531 26 L N 0.755 121.964 121.223 -0.023 0.000 1.990 26 L HA -0.065 4.275 4.340 0.001 0.000 0.213 26 L C 2.698 179.505 176.870 -0.105 0.000 1.072 26 L CA 1.938 56.779 54.840 0.003 0.000 0.755 26 L CB -1.005 41.097 42.059 0.073 0.000 0.889 26 L HN 0.878 nan 8.230 nan 0.000 0.432 27 E N -0.622 119.517 120.200 -0.101 0.000 2.049 27 E HA -0.293 4.058 4.350 0.001 0.000 0.198 27 E C 2.046 178.506 176.600 -0.234 0.000 1.007 27 E CA 1.818 58.120 56.400 -0.165 0.000 0.809 27 E CB -0.174 29.463 29.700 -0.105 0.000 0.749 27 E HN 0.618 nan 8.360 nan 0.000 0.450 28 E N 0.701 120.792 120.200 -0.182 0.000 2.160 28 E HA -0.174 4.177 4.350 0.001 0.000 0.195 28 E C 2.157 178.580 176.600 -0.294 0.000 0.991 28 E CA 0.565 56.843 56.400 -0.204 0.000 0.810 28 E CB -0.050 29.569 29.700 -0.136 0.000 0.742 28 E HN 0.218 nan 8.360 nan 0.000 0.466 29 L N 1.158 122.200 121.223 -0.302 0.000 2.056 29 L HA -0.201 4.139 4.340 0.001 0.000 0.207 29 L C 2.130 178.587 176.870 -0.688 0.000 1.078 29 L CA 1.571 56.183 54.840 -0.381 0.000 0.749 29 L CB -0.295 41.619 42.059 -0.241 0.000 0.901 29 L HN 0.225 nan 8.230 nan 0.000 0.433 30 E N 0.042 119.610 120.200 -1.054 0.000 2.106 30 E HA -0.185 4.166 4.350 0.001 0.000 0.192 30 E C 2.051 178.272 176.600 -0.631 0.000 0.984 30 E CA 1.088 56.690 56.400 -1.330 0.000 0.806 30 E CB -0.288 28.597 29.700 -1.358 0.000 0.750 30 E HN 0.517 nan 8.360 nan 0.000 0.458 31 A N 1.167 123.703 122.820 -0.473 0.000 2.014 31 A HA -0.072 4.249 4.320 0.001 0.000 0.218 31 A C 2.127 179.463 177.584 -0.414 0.000 1.163 31 A CA 0.726 52.554 52.037 -0.348 0.000 0.652 31 A CB -0.293 18.545 19.000 -0.270 0.000 0.808 31 A HN 0.146 nan 8.150 nan 0.000 0.449 32 L N -0.650 120.246 121.223 -0.546 0.000 2.072 32 L HA -0.097 4.243 4.340 0.001 0.000 0.205 32 L C 2.565 178.879 176.870 -0.928 0.000 1.079 32 L CA 1.510 55.802 54.840 -0.913 0.000 0.752 32 L CB -0.894 40.550 42.059 -1.026 0.000 0.906 32 L HN 0.494 nan 8.230 nan 0.000 0.436 33 C N -0.360 118.672 119.300 -0.447 0.000 2.425 33 C HA -0.159 4.302 4.460 0.001 0.000 0.277 33 C C 2.751 177.734 174.990 -0.013 0.000 1.280 33 C CA 0.919 59.939 59.018 0.004 0.000 1.744 33 C CB -0.858 26.952 27.740 0.116 0.000 1.989 33 C HN 0.646 nan 8.230 nan 0.000 0.491 34 E N 1.827 121.939 120.200 -0.146 0.000 2.058 34 E HA -0.237 4.114 4.350 0.001 0.000 0.194 34 E C 2.127 178.689 176.600 -0.063 0.000 0.997 34 E CA 2.054 58.401 56.400 -0.089 0.000 0.801 34 E CB -0.316 29.305 29.700 -0.132 0.000 0.746 34 E HN 0.573 nan 8.360 nan 0.000 0.450 35 A N 0.409 123.140 122.820 -0.148 0.000 1.970 35 A HA -0.078 4.242 4.320 0.001 0.000 0.216 35 A C 1.902 179.508 177.584 0.036 0.000 1.170 35 A CA 0.829 52.804 52.037 -0.104 0.000 0.645 35 A CB -0.868 18.008 19.000 -0.206 0.000 0.816 35 A HN 0.462 nan 8.150 nan 0.000 0.447 36 W N 0.118 121.422 121.300 0.006 0.000 2.436 36 W HA 0.027 4.687 4.660 0.001 0.000 0.284 36 W C 2.398 178.932 176.519 0.026 0.000 1.225 36 W CA 0.625 57.982 57.345 0.021 0.000 1.271 36 W CB -1.280 28.203 29.460 0.037 0.000 1.114 36 W HN 0.407 nan 8.180 nan 0.000 0.559 37 G N 0.221 109.174 108.800 0.255 0.000 2.414 37 G HA2 -0.105 3.856 3.960 0.001 0.000 0.215 37 G HA3 -0.105 3.856 3.960 0.001 0.000 0.215 37 G C 1.778 176.741 174.900 0.105 0.000 1.188 37 G CA 1.708 46.906 45.100 0.162 0.000 0.783 37 G HN 0.202 nan 8.290 nan 0.000 0.537 38 A N 1.784 124.649 122.820 0.076 0.000 1.873 38 A HA -0.052 4.268 4.320 0.001 0.000 0.215 38 A C 2.237 179.855 177.584 0.056 0.000 1.186 38 A CA 2.046 54.112 52.037 0.049 0.000 0.616 38 A CB -0.637 18.377 19.000 0.023 0.000 0.823 38 A HN 0.592 nan 8.150 nan 0.000 0.442 39 E N 0.086 120.330 120.200 0.073 0.000 2.171 39 E HA -0.211 4.140 4.350 0.001 0.000 0.197 39 E C 1.500 178.135 176.600 0.059 0.000 0.997 39 E CA 1.708 58.149 56.400 0.067 0.000 0.810 39 E CB -0.485 29.270 29.700 0.091 0.000 0.738 39 E HN 0.693 nan 8.360 nan 0.000 0.467 40 L N -2.037 119.228 121.223 0.069 0.000 2.910 40 L HA 0.534 4.874 4.340 0.001 0.000 0.252 40 L C 0.913 177.806 176.870 0.039 0.000 1.195 40 L CA 0.605 55.475 54.840 0.050 0.000 1.003 40 L CB 1.129 43.221 42.059 0.055 0.000 1.328 40 L HN 0.215 nan 8.230 nan 0.000 0.540 41 G N -0.038 108.786 108.800 0.039 0.000 2.154 41 G HA2 -0.139 3.822 3.960 0.001 0.000 0.186 41 G HA3 -0.139 3.822 3.960 0.001 0.000 0.186 41 G C -0.647 174.273 174.900 0.032 0.000 1.000 41 G CA 0.008 45.125 45.100 0.028 0.000 0.664 41 G HN 0.177 nan 8.290 nan 0.000 0.513 42 L N 1.449 122.701 121.223 0.049 0.000 2.356 42 L HA 0.755 5.096 4.340 0.001 0.000 0.277 42 L C 0.889 177.801 176.870 0.070 0.000 0.996 42 L CA -0.706 54.171 54.840 0.060 0.000 0.822 42 L CB 1.289 43.393 42.059 0.075 0.000 1.256 42 L HN 0.313 nan 8.230 nan 0.000 0.413 43 G N 2.625 111.466 108.800 0.069 0.000 2.403 43 G HA2 0.518 4.478 3.960 0.001 0.000 0.259 43 G HA3 0.518 4.478 3.960 0.001 0.000 0.259 43 G C -0.569 174.404 174.900 0.123 0.000 1.244 43 G CA -0.158 44.987 45.100 0.076 0.000 0.849 43 G HN 0.605 nan 8.290 nan 0.000 0.532 44 V N 1.170 121.157 119.914 0.122 0.000 2.914 44 V HA 0.859 4.980 4.120 0.001 0.000 0.314 44 V C -0.724 175.460 176.094 0.151 0.000 1.084 44 V CA -0.939 61.452 62.300 0.151 0.000 0.963 44 V CB 1.787 33.698 31.823 0.148 0.000 1.025 44 V HN 1.150 nan 8.190 nan 0.000 0.432 45 V N 5.136 125.141 119.914 0.152 0.000 2.760 45 V HA 0.787 4.908 4.120 0.001 0.000 0.309 45 V C -1.804 174.325 176.094 0.058 0.000 1.077 45 V CA -0.597 61.768 62.300 0.108 0.000 0.910 45 V CB 1.881 33.796 31.823 0.154 0.000 1.008 45 V HN 1.158 nan 8.190 nan 0.000 0.424 46 F N 6.818 126.689 119.950 -0.131 0.000 2.518 46 F HA 0.806 5.333 4.527 0.001 0.000 0.323 46 F C -0.133 175.545 175.800 -0.204 0.000 1.129 46 F CA -0.443 57.474 58.000 -0.139 0.000 0.920 46 F CB 1.417 40.363 39.000 -0.090 0.000 1.160 46 F HN 0.562 nan 8.300 nan 0.000 0.440 47 R N 4.511 124.763 120.500 -0.413 0.000 2.807 47 R HA 0.466 4.807 4.340 0.001 0.000 0.276 47 R C -1.486 174.649 176.300 -0.275 0.000 0.979 47 R CA -1.162 54.661 56.100 -0.461 0.000 0.928 47 R CB 2.501 32.084 30.300 -1.195 0.000 1.191 47 R HN 0.567 nan 8.270 nan 0.000 0.471 48 Q N 1.277 121.106 119.800 0.048 0.000 2.389 48 Q HA 0.440 4.781 4.340 0.001 0.000 0.277 48 Q C -1.598 174.648 176.000 0.411 0.000 1.082 48 Q CA -0.319 55.604 55.803 0.200 0.000 0.810 48 Q CB 3.061 31.865 28.738 0.110 0.000 1.374 48 Q HN 0.685 nan 8.270 nan 0.000 0.422 49 T N 1.471 116.211 114.554 0.311 0.000 2.894 49 T HA 0.420 4.771 4.350 0.001 0.000 0.309 49 T C -0.240 174.507 174.700 0.077 0.000 1.208 49 T CA -0.447 61.752 62.100 0.166 0.000 1.016 49 T CB 0.957 69.771 68.868 -0.089 0.000 1.192 49 T HN 0.609 nan 8.240 nan 0.000 0.491 50 N N 1.491 120.230 118.700 0.065 0.000 2.336 50 N HA 0.119 4.859 4.740 0.001 0.000 0.189 50 N C -0.849 174.534 175.510 -0.212 0.000 1.113 50 N CA 0.356 53.357 53.050 -0.081 0.000 0.858 50 N CB 0.199 38.602 38.487 -0.141 0.000 0.970 50 N HN 0.562 nan 8.380 nan 0.000 0.471 51 Y N 0.821 121.060 120.300 -0.102 0.000 2.335 51 Y HA 0.148 4.698 4.550 0.001 0.000 0.338 51 Y C 1.610 177.415 175.900 -0.159 0.000 0.977 51 Y CA -0.791 57.236 58.100 -0.122 0.000 1.114 51 Y CB 1.773 40.142 38.460 -0.151 0.000 1.182 51 Y HN -0.048 nan 8.280 nan 0.000 0.463 52 E N 2.752 122.944 120.200 -0.014 0.000 2.038 52 E HA -0.204 4.146 4.350 0.001 0.000 0.195 52 E C 2.148 178.704 176.600 -0.073 0.000 1.000 52 E CA 1.693 58.056 56.400 -0.061 0.000 0.803 52 E CB -0.250 29.413 29.700 -0.063 0.000 0.750 52 E HN 1.046 nan 8.360 nan 0.000 0.448 53 G N 0.578 109.355 108.800 -0.039 0.000 2.503 53 G HA2 -0.394 3.567 3.960 0.001 0.000 0.221 53 G HA3 -0.394 3.567 3.960 0.001 0.000 0.221 53 G C 1.532 176.322 174.900 -0.184 0.000 1.131 53 G CA 1.262 46.315 45.100 -0.078 0.000 0.756 53 G HN 0.343 nan 8.290 nan 0.000 0.572 54 Q N 0.149 119.790 119.800 -0.265 0.000 2.016 54 Q HA 0.078 4.419 4.340 0.001 0.000 0.200 54 Q C 2.488 178.032 176.000 -0.761 0.000 0.978 54 Q CA 1.028 56.472 55.803 -0.598 0.000 0.833 54 Q CB -0.634 27.674 28.738 -0.715 0.000 0.895 54 Q HN 0.432 nan 8.270 nan 0.000 0.427 55 L N -0.042 120.892 121.223 -0.482 0.000 2.021 55 L HA -0.267 4.074 4.340 0.001 0.000 0.215 55 L C 2.384 179.199 176.870 -0.091 0.000 1.074 55 L CA 1.682 56.407 54.840 -0.192 0.000 0.760 55 L CB -0.440 41.564 42.059 -0.092 0.000 0.889 55 L HN 0.403 nan 8.230 nan 0.000 0.433 56 I N -0.568 119.938 120.570 -0.108 0.000 2.179 56 I HA -0.329 3.841 4.170 0.001 0.000 0.242 56 I C 2.457 178.556 176.117 -0.030 0.000 1.088 56 I CA 1.393 62.663 61.300 -0.051 0.000 1.357 56 I CB -0.281 37.687 38.000 -0.053 0.000 1.051 56 I HN 0.313 nan 8.210 nan 0.000 0.409 57 E N -0.081 120.062 120.200 -0.095 0.000 2.085 57 E HA -0.241 4.110 4.350 0.001 0.000 0.194 57 E C 2.096 178.745 176.600 0.082 0.000 0.994 57 E CA 1.394 57.762 56.400 -0.053 0.000 0.801 57 E CB -0.142 29.480 29.700 -0.130 0.000 0.743 57 E HN 0.514 nan 8.360 nan 0.000 0.453 58 W N 0.316 121.607 121.300 -0.015 0.000 2.381 58 W HA -0.106 4.555 4.660 0.001 0.000 0.301 58 W C 2.394 178.897 176.519 -0.026 0.000 1.205 58 W CA 0.881 58.210 57.345 -0.027 0.000 1.285 58 W CB -1.201 28.227 29.460 -0.053 0.000 1.133 58 W HN 0.039 nan 8.180 nan 0.000 0.521 59 V N 0.653 120.685 119.914 0.196 0.000 2.427 59 V HA -0.258 3.863 4.120 0.001 0.000 0.248 59 V C 1.941 178.110 176.094 0.125 0.000 1.051 59 V CA 2.103 64.475 62.300 0.119 0.000 1.048 59 V CB -0.477 31.387 31.823 0.068 0.000 0.666 59 V HN 0.183 nan 8.190 nan 0.000 0.456 60 Q N -0.260 119.608 119.800 0.113 0.000 2.135 60 Q HA -0.271 4.070 4.340 0.001 0.000 0.204 60 Q C 2.251 178.350 176.000 0.165 0.000 0.981 60 Q CA 2.317 58.196 55.803 0.127 0.000 0.856 60 Q CB -0.137 28.654 28.738 0.087 0.000 0.902 60 Q HN 0.676 nan 8.270 nan 0.000 0.425 61 Q N -1.029 118.849 119.800 0.129 0.000 2.356 61 Q HA 0.173 4.514 4.340 0.001 0.000 0.205 61 Q C 1.512 177.540 176.000 0.046 0.000 0.901 61 Q CA 0.443 56.282 55.803 0.060 0.000 0.938 61 Q CB 0.317 29.114 28.738 0.097 0.000 1.081 61 Q HN 0.368 nan 8.270 nan 0.000 0.517 62 A N 0.090 122.995 122.820 0.142 0.000 1.902 62 A HA -0.255 4.066 4.320 0.001 0.000 0.217 62 A C 1.718 179.455 177.584 0.255 0.000 1.181 62 A CA 1.979 54.147 52.037 0.219 0.000 0.623 62 A CB -0.923 18.168 19.000 0.152 0.000 0.818 62 A HN 0.737 nan 8.150 nan 0.000 0.443 63 H N -1.652 117.511 119.070 0.155 0.000 2.423 63 H HA 0.039 4.595 4.556 0.001 0.000 0.297 63 H C 1.852 177.228 175.328 0.079 0.000 1.075 63 H CA 1.363 57.481 56.048 0.116 0.000 1.342 63 H CB -0.426 29.383 29.762 0.078 0.000 1.395 63 H HN 0.538 nan 8.280 nan 0.000 0.530 64 Q N 0.409 119.772 119.800 -0.729 0.000 2.224 64 Q HA -0.100 4.240 4.340 0.001 0.000 0.203 64 Q C 1.352 177.258 176.000 -0.156 0.000 0.970 64 Q CA 1.343 56.899 55.803 -0.411 0.000 0.865 64 Q CB 0.124 28.625 28.738 -0.396 0.000 0.922 64 Q HN 0.723 nan 8.270 nan 0.000 0.445 65 E N -0.843 119.309 120.200 -0.079 0.000 2.502 65 E HA 0.041 4.391 4.350 0.001 0.000 0.194 65 E C 0.757 177.222 176.600 -0.224 0.000 1.062 65 E CA 0.283 56.637 56.400 -0.077 0.000 0.867 65 E CB 0.341 30.082 29.700 0.067 0.000 0.888 65 E HN 0.481 nan 8.360 nan 0.000 0.510 66 G N 0.984 109.701 108.800 -0.138 0.000 2.159 66 G HA2 -0.298 3.663 3.960 0.001 0.000 0.256 66 G HA3 -0.298 3.663 3.960 0.001 0.000 0.256 66 G C 0.042 174.817 174.900 -0.209 0.000 0.977 66 G CA -0.198 44.806 45.100 -0.160 0.000 0.652 66 G HN 0.189 nan 8.290 nan 0.000 0.531 67 F N -0.126 119.834 119.950 0.016 0.000 2.545 67 F HA 0.425 4.953 4.527 0.001 0.000 0.348 67 F C 1.759 177.585 175.800 0.044 0.000 1.163 67 F CA 0.336 58.351 58.000 0.025 0.000 1.331 67 F CB 0.749 39.762 39.000 0.021 0.000 1.138 67 F HN 0.075 nan 8.300 nan 0.000 0.602 68 L N 0.705 122.071 121.223 0.239 0.000 2.609 68 L HA 0.656 4.997 4.340 0.001 0.000 0.230 68 L C 0.069 177.012 176.870 0.121 0.000 1.087 68 L CA 0.432 55.354 54.840 0.137 0.000 0.874 68 L CB 0.231 42.341 42.059 0.084 0.000 1.114 68 L HN 0.607 nan 8.230 nan 0.000 0.488 69 A N 0.487 123.389 122.820 0.136 0.000 2.599 69 A HA 0.614 4.935 4.320 0.001 0.000 0.294 69 A C -1.433 176.181 177.584 0.051 0.000 1.055 69 A CA -0.508 51.582 52.037 0.088 0.000 0.683 69 A CB 0.856 19.900 19.000 0.073 0.000 1.278 69 A HN 0.128 nan 8.150 nan 0.000 0.412 70 I N 1.483 122.066 120.570 0.023 0.000 2.404 70 I HA 0.479 4.650 4.170 0.001 0.000 0.293 70 I C -0.676 175.429 176.117 -0.020 0.000 0.992 70 I CA -1.044 60.238 61.300 -0.030 0.000 1.149 70 I CB 1.905 39.889 38.000 -0.028 0.000 1.315 70 I HN 0.345 nan 8.210 nan 0.000 0.446 71 V N 7.165 127.056 119.914 -0.038 0.000 2.398 71 V HA 0.436 4.557 4.120 0.001 0.000 0.286 71 V C -0.469 175.572 176.094 -0.089 0.000 1.026 71 V CA -0.579 61.693 62.300 -0.046 0.000 0.868 71 V CB 1.843 33.671 31.823 0.008 0.000 0.982 71 V HN 0.436 nan 8.190 nan 0.000 0.443 72 L N 5.171 126.314 121.223 -0.132 0.000 2.441 72 L HA 0.616 4.956 4.340 0.001 0.000 0.270 72 L C -0.686 176.044 176.870 -0.234 0.000 0.973 72 L CA -0.062 54.696 54.840 -0.138 0.000 0.842 72 L CB 1.873 43.876 42.059 -0.093 0.000 1.239 72 L HN 0.575 nan 8.230 nan 0.000 0.406 73 N N 6.063 124.633 118.700 -0.217 0.000 2.706 73 N HA 0.466 5.207 4.740 0.001 0.000 0.240 73 N C -2.268 173.147 175.510 -0.159 0.000 1.039 73 N CA -2.126 50.753 53.050 -0.284 0.000 0.888 73 N CB 1.753 40.149 38.487 -0.151 0.000 1.128 73 N HN 0.351 nan 8.380 nan 0.000 0.512 74 P HA 0.088 nan 4.420 nan 0.000 0.239 74 P C 0.760 178.048 177.300 -0.020 0.000 1.184 74 P CA 0.501 63.551 63.100 -0.083 0.000 0.760 74 P CB -0.138 31.498 31.700 -0.105 0.000 0.884 75 G N 0.592 109.408 108.800 0.026 0.000 2.564 75 G HA2 -0.302 3.658 3.960 0.001 0.000 0.273 75 G HA3 -0.302 3.658 3.960 0.001 0.000 0.273 75 G C 1.146 176.161 174.900 0.192 0.000 1.242 75 G CA 0.116 45.285 45.100 0.115 0.000 0.951 75 G HN 0.310 nan 8.290 nan 0.000 0.564 76 A N -0.788 122.191 122.820 0.265 0.000 2.168 76 A HA 0.372 4.692 4.320 0.001 0.000 0.215 76 A C 2.544 180.381 177.584 0.421 0.000 1.152 76 A CA 1.807 54.132 52.037 0.480 0.000 0.716 76 A CB -0.308 18.955 19.000 0.439 0.000 0.794 76 A HN 0.905 nan 8.150 nan 0.000 0.465 77 L N -0.198 121.076 121.223 0.084 0.000 2.353 77 L HA -0.146 4.195 4.340 0.001 0.000 0.220 77 L C 2.848 179.552 176.870 -0.277 0.000 1.133 77 L CA 1.529 56.197 54.840 -0.287 0.000 0.798 77 L CB -0.745 41.144 42.059 -0.283 0.000 0.922 77 L HN 0.614 nan 8.230 nan 0.000 0.445 78 T N -2.518 111.930 114.554 -0.177 0.000 2.946 78 T HA -0.223 4.128 4.350 0.001 0.000 0.271 78 T C 1.569 176.032 174.700 -0.395 0.000 1.104 78 T CA 1.188 63.108 62.100 -0.300 0.000 1.114 78 T CB -0.350 68.388 68.868 -0.218 0.000 0.867 78 T HN 0.467 nan 8.240 nan 0.000 0.513 79 H N -0.657 118.490 119.070 0.127 0.000 2.551 79 H HA 0.204 4.761 4.556 0.001 0.000 0.271 79 H C 0.865 176.346 175.328 0.255 0.000 0.984 79 H CA 0.951 57.145 56.048 0.243 0.000 1.164 79 H CB 0.161 30.221 29.762 0.497 0.000 1.437 79 H HN 0.858 nan 8.280 nan 0.000 0.550 80 Y N -2.819 117.451 120.300 -0.050 0.000 2.922 80 Y HA 0.325 4.875 4.550 0.001 0.000 0.294 80 Y C 0.332 176.102 175.900 -0.217 0.000 0.979 80 Y CA -0.419 57.599 58.100 -0.138 0.000 1.228 80 Y CB 0.146 38.617 38.460 0.018 0.000 1.425 80 Y HN -0.110 nan 8.280 nan 0.000 0.588 81 S N 1.522 116.889 115.700 -0.556 0.000 3.036 81 S HA 0.240 4.711 4.470 0.001 0.000 0.301 81 S C 0.115 174.572 174.600 -0.239 0.000 1.205 81 S CA -0.450 57.513 58.200 -0.395 0.000 0.999 81 S CB -0.549 62.400 63.200 -0.420 0.000 1.337 81 S HN 0.466 nan 8.310 nan 0.000 0.515 82 Y N 2.552 122.819 120.300 -0.056 0.000 2.516 82 Y HA 0.047 4.598 4.550 0.001 0.000 0.291 82 Y C 2.375 178.254 175.900 -0.035 0.000 1.131 82 Y CA 0.714 58.793 58.100 -0.034 0.000 1.281 82 Y CB -0.122 38.336 38.460 -0.003 0.000 1.013 82 Y HN 0.781 nan 8.280 nan 0.000 0.554 83 A N -0.005 122.866 122.820 0.086 0.000 1.969 83 A HA -0.127 4.194 4.320 0.001 0.000 0.218 83 A C 2.173 179.757 177.584 0.000 0.000 1.169 83 A CA 1.003 53.062 52.037 0.036 0.000 0.635 83 A CB -0.743 18.268 19.000 0.018 0.000 0.810 83 A HN 0.510 nan 8.150 nan 0.000 0.445 84 L N -0.485 120.714 121.223 -0.040 0.000 2.093 84 L HA -0.095 4.246 4.340 0.001 0.000 0.208 84 L C 2.453 179.306 176.870 -0.028 0.000 1.085 84 L CA 1.192 56.002 54.840 -0.050 0.000 0.755 84 L CB -0.230 41.771 42.059 -0.096 0.000 0.904 84 L HN 0.506 nan 8.230 nan 0.000 0.435 85 L N -0.349 120.863 121.223 -0.018 0.000 2.017 85 L HA -0.271 4.070 4.340 0.001 0.000 0.208 85 L C 2.017 178.902 176.870 0.026 0.000 1.073 85 L CA 1.954 56.798 54.840 0.007 0.000 0.745 85 L CB -0.538 41.553 42.059 0.054 0.000 0.894 85 L HN 0.308 nan 8.230 nan 0.000 0.432 86 D N 0.074 120.499 120.400 0.041 0.000 2.178 86 D HA -0.122 4.518 4.640 0.001 0.000 0.201 86 D C 2.146 178.460 176.300 0.023 0.000 0.980 86 D CA 1.299 55.320 54.000 0.034 0.000 0.842 86 D CB 0.151 40.974 40.800 0.038 0.000 0.948 86 D HN 0.479 nan 8.370 nan 0.000 0.472 87 A N 0.787 123.618 122.820 0.018 0.000 1.854 87 A HA -0.101 4.220 4.320 0.001 0.000 0.214 87 A C 2.255 179.853 177.584 0.024 0.000 1.192 87 A CA 1.239 53.288 52.037 0.021 0.000 0.611 87 A CB -0.725 18.283 19.000 0.014 0.000 0.832 87 A HN 0.324 nan 8.150 nan 0.000 0.442 88 I N -1.464 119.115 120.570 0.015 0.000 2.264 88 I HA -0.223 3.948 4.170 0.001 0.000 0.248 88 I C 2.050 178.176 176.117 0.015 0.000 1.111 88 I CA 1.773 63.082 61.300 0.015 0.000 1.382 88 I CB -0.245 37.757 38.000 0.004 0.000 1.060 88 I HN 0.100 nan 8.210 nan 0.000 0.418 89 R N 1.197 121.706 120.500 0.014 0.000 2.148 89 R HA 0.113 4.453 4.340 0.001 0.000 0.223 89 R C 2.087 178.391 176.300 0.008 0.000 1.088 89 R CA 1.179 57.286 56.100 0.011 0.000 0.985 89 R CB -0.630 29.678 30.300 0.015 0.000 0.880 89 R HN 0.576 nan 8.270 nan 0.000 0.451 90 A N 1.348 124.176 122.820 0.014 0.000 2.259 90 A HA -0.035 4.286 4.320 0.001 0.000 0.208 90 A C 0.382 177.968 177.584 0.003 0.000 1.201 90 A CA 0.165 52.209 52.037 0.012 0.000 0.824 90 A CB -0.029 18.985 19.000 0.023 0.000 0.838 90 A HN 0.309 nan 8.150 nan 0.000 0.485 91 Q N -1.977 117.819 119.800 -0.006 0.000 2.456 91 Q HA 0.596 4.936 4.340 0.001 0.000 0.284 91 Q C -2.854 173.108 176.000 -0.063 0.000 1.061 91 Q CA -1.498 54.282 55.803 -0.038 0.000 0.799 91 Q CB 1.233 30.005 28.738 0.056 0.000 1.445 91 Q HN -0.007 nan 8.270 nan 0.000 0.411 92 P HA 0.207 nan 4.420 nan 0.000 0.264 92 P C -0.405 176.880 177.300 -0.025 0.000 1.259 92 P CA 0.092 63.138 63.100 -0.091 0.000 0.841 92 P CB 0.690 32.296 31.700 -0.157 0.000 1.232 93 L N 2.474 123.706 121.223 0.014 0.000 2.436 93 L HA 0.316 4.657 4.340 0.001 0.000 0.265 93 L C -1.867 175.029 176.870 0.043 0.000 1.168 93 L CA -2.252 52.617 54.840 0.049 0.000 0.815 93 L CB -0.323 41.790 42.059 0.090 0.000 1.109 93 L HN -0.140 nan 8.230 nan 0.000 0.462 94 P HA 0.065 nan 4.420 nan 0.000 0.268 94 P C -0.886 176.449 177.300 0.059 0.000 1.204 94 P CA -0.039 63.100 63.100 0.065 0.000 0.768 94 P CB 0.923 32.680 31.700 0.096 0.000 0.842 95 V N 4.327 124.267 119.914 0.043 0.000 2.448 95 V HA 0.245 4.366 4.120 0.001 0.000 0.295 95 V C 0.334 176.436 176.094 0.013 0.000 1.025 95 V CA -0.788 61.525 62.300 0.021 0.000 0.859 95 V CB 2.108 33.933 31.823 0.003 0.000 0.988 95 V HN 0.254 nan 8.190 nan 0.000 0.431 96 V N 3.929 123.846 119.914 0.006 0.000 2.394 96 V HA 0.376 4.497 4.120 0.001 0.000 0.282 96 V C 0.194 176.247 176.094 -0.068 0.000 1.031 96 V CA -0.523 61.763 62.300 -0.024 0.000 0.881 96 V CB 1.545 33.368 31.823 -0.000 0.000 0.982 96 V HN 0.956 nan 8.190 nan 0.000 0.451 97 E N 3.219 123.377 120.200 -0.069 0.000 2.301 97 E HA 0.613 4.964 4.350 0.001 0.000 0.275 97 E C -1.454 175.072 176.600 -0.123 0.000 1.030 97 E CA -0.300 56.040 56.400 -0.100 0.000 0.852 97 E CB 1.825 31.514 29.700 -0.017 0.000 1.060 97 E HN 0.469 nan 8.360 nan 0.000 0.401 98 V N 4.999 124.733 119.914 -0.301 0.000 2.808 98 V HA 0.362 4.483 4.120 0.001 0.000 0.308 98 V C -1.187 174.589 176.094 -0.531 0.000 1.099 98 V CA -0.608 61.491 62.300 -0.334 0.000 0.920 98 V CB 2.125 33.611 31.823 -0.561 0.000 1.014 98 V HN 0.739 nan 8.190 nan 0.000 0.425 99 H N 4.952 123.971 119.070 -0.086 0.000 2.930 99 H HA 0.429 4.985 4.556 0.001 0.000 0.371 99 H C 0.314 175.696 175.328 0.089 0.000 1.169 99 H CA -0.610 55.445 56.048 0.011 0.000 1.157 99 H CB 2.560 32.325 29.762 0.005 0.000 1.789 99 H HN 0.433 nan 8.280 nan 0.000 0.547 100 L N 0.797 122.203 121.223 0.305 0.000 2.017 100 L HA -0.086 4.254 4.340 0.001 0.000 0.208 100 L C 1.324 178.295 176.870 0.169 0.000 1.073 100 L CA 1.442 56.464 54.840 0.302 0.000 0.745 100 L CB -0.219 42.074 42.059 0.390 0.000 0.894 100 L HN 0.606 nan 8.230 nan 0.000 0.432 101 T N -3.101 111.529 114.554 0.126 0.000 2.944 101 T HA 0.211 4.561 4.350 0.001 0.000 0.284 101 T C 0.014 174.658 174.700 -0.094 0.000 1.010 101 T CA -0.841 61.239 62.100 -0.032 0.000 1.025 101 T CB 1.500 70.294 68.868 -0.123 0.000 1.079 101 T HN -0.056 nan 8.240 nan 0.000 0.516 102 N N 1.347 119.952 118.700 -0.158 0.000 2.399 102 N HA 0.108 4.848 4.740 0.001 0.000 0.259 102 N C 1.085 176.453 175.510 -0.237 0.000 1.160 102 N CA -0.503 52.432 53.050 -0.191 0.000 0.946 102 N CB -0.144 38.244 38.487 -0.164 0.000 1.156 102 N HN 0.674 nan 8.380 nan 0.000 0.489 103 L N 2.958 123.958 121.223 -0.370 0.000 2.261 103 L HA -0.175 4.165 4.340 0.001 0.000 0.216 103 L C 0.730 177.314 176.870 -0.476 0.000 1.114 103 L CA 1.141 55.701 54.840 -0.467 0.000 0.777 103 L CB -0.360 41.337 42.059 -0.603 0.000 0.910 103 L HN 0.650 nan 8.230 nan 0.000 0.440 104 H N -1.376 117.623 119.070 -0.119 0.000 2.539 104 H HA 0.245 4.802 4.556 0.001 0.000 0.269 104 H C 1.474 176.740 175.328 -0.104 0.000 0.980 104 H CA 0.446 56.433 56.048 -0.101 0.000 1.152 104 H CB 0.340 30.055 29.762 -0.079 0.000 1.407 104 H HN 0.246 nan 8.280 nan 0.000 0.564 105 A N 0.269 123.053 122.820 -0.060 0.000 2.503 105 A HA 0.307 4.628 4.320 0.001 0.000 0.263 105 A C 1.010 178.527 177.584 -0.111 0.000 1.258 105 A CA -0.287 51.708 52.037 -0.070 0.000 0.936 105 A CB 0.295 19.252 19.000 -0.071 0.000 1.070 105 A HN 0.160 nan 8.150 nan 0.000 0.522 106 R N -0.271 120.136 120.500 -0.155 0.000 3.287 106 R HA 0.490 4.831 4.340 0.001 0.000 0.221 106 R C -0.720 175.450 176.300 -0.217 0.000 1.684 106 R CA -0.908 55.076 56.100 -0.192 0.000 0.976 106 R CB 0.094 30.248 30.300 -0.244 0.000 2.102 106 R HN 0.224 nan 8.270 nan 0.000 0.541 107 E N 1.396 121.413 120.200 -0.306 0.000 2.404 107 E HA -0.072 4.279 4.350 0.001 0.000 0.261 107 E C 0.539 176.903 176.600 -0.394 0.000 1.074 107 E CA 0.225 56.431 56.400 -0.324 0.000 0.917 107 E CB 0.598 30.072 29.700 -0.376 0.000 0.965 107 E HN 0.483 nan 8.360 nan 0.000 0.433 108 E N 1.463 121.536 120.200 -0.212 0.000 2.085 108 E HA -0.242 4.109 4.350 0.001 0.000 0.194 108 E C 1.545 178.045 176.600 -0.167 0.000 0.994 108 E CA 1.352 57.671 56.400 -0.136 0.000 0.801 108 E CB -0.135 29.536 29.700 -0.049 0.000 0.743 108 E HN 0.675 nan 8.360 nan 0.000 0.453 109 F N 0.208 120.072 119.950 -0.144 0.000 2.365 109 F HA 0.034 4.562 4.527 0.002 0.000 0.300 109 F C 1.839 177.497 175.800 -0.237 0.000 1.090 109 F CA 0.578 58.459 58.000 -0.198 0.000 1.408 109 F CB -0.313 38.563 39.000 -0.206 0.000 1.060 109 F HN -0.153 nan 8.300 nan 0.000 0.534 110 R N 0.903 120.765 120.500 -1.062 0.000 2.189 110 R HA -0.007 4.334 4.340 0.001 0.000 0.223 110 R C 2.085 178.368 176.300 -0.028 0.000 1.092 110 R CA 0.956 56.614 56.100 -0.736 0.000 0.989 110 R CB -0.406 29.479 30.300 -0.690 0.000 0.876 110 R HN 0.421 nan 8.270 nan 0.000 0.457 111 R N 0.517 120.982 120.500 -0.058 0.000 2.189 111 R HA -0.061 4.280 4.340 0.001 0.000 0.218 111 R C 0.679 177.107 176.300 0.214 0.000 1.074 111 R CA 0.667 56.798 56.100 0.051 0.000 0.991 111 R CB -0.222 30.134 30.300 0.093 0.000 0.883 111 R HN 0.297 nan 8.270 nan 0.000 0.457 112 H N -0.586 118.572 119.070 0.145 0.000 2.476 112 H HA 0.350 4.907 4.556 0.001 0.000 0.328 112 H C -1.351 174.045 175.328 0.114 0.000 1.073 112 H CA -1.207 54.920 56.048 0.132 0.000 1.229 112 H CB 1.722 31.561 29.762 0.127 0.000 1.432 112 H HN -0.188 nan 8.280 nan 0.000 0.477 113 S N 3.853 119.493 115.700 -0.100 0.000 2.498 113 S HA 0.284 4.755 4.470 0.001 0.000 0.317 113 S C 1.113 175.546 174.600 -0.278 0.000 1.090 113 S CA -0.274 57.787 58.200 -0.231 0.000 1.089 113 S CB 0.348 63.456 63.200 -0.154 0.000 0.997 113 S HN 0.642 nan 8.310 nan 0.000 0.470 114 V N 3.198 122.880 119.914 -0.386 0.000 3.306 114 V HA 0.082 4.203 4.120 0.001 0.000 0.264 114 V C 1.736 177.718 176.094 -0.188 0.000 1.149 114 V CA 1.561 63.656 62.300 -0.342 0.000 1.143 114 V CB -1.446 29.968 31.823 -0.681 0.000 0.767 114 V HN 0.929 nan 8.190 nan 0.000 0.476 115 T N -1.990 112.466 114.554 -0.163 0.000 3.031 115 T HA 0.258 4.608 4.350 0.001 0.000 0.254 115 T C 2.093 176.760 174.700 -0.054 0.000 1.060 115 T CA 0.970 63.012 62.100 -0.095 0.000 1.135 115 T CB -0.227 68.582 68.868 -0.098 0.000 0.896 115 T HN 0.703 nan 8.240 nan 0.000 0.472 116 A N 3.237 126.025 122.820 -0.052 0.000 1.940 116 A HA -0.071 4.250 4.320 0.001 0.000 0.221 116 A C 0.356 177.931 177.584 -0.015 0.000 1.190 116 A CA 1.756 53.778 52.037 -0.025 0.000 0.647 116 A CB -1.888 17.101 19.000 -0.019 0.000 0.821 116 A HN 0.482 nan 8.150 nan 0.000 0.457 117 P HA -0.034 nan 4.420 nan 0.000 0.223 117 P C 1.033 178.335 177.300 0.003 0.000 1.144 117 P CA 1.615 64.717 63.100 0.002 0.000 0.783 117 P CB 0.015 31.723 31.700 0.015 0.000 0.771 118 A N -2.637 120.183 122.820 -0.000 0.000 2.390 118 A HA 0.157 4.477 4.320 0.001 0.000 0.232 118 A C 0.772 178.356 177.584 -0.000 0.000 1.233 118 A CA -0.010 52.029 52.037 0.003 0.000 0.907 118 A CB -0.482 18.521 19.000 0.005 0.000 0.967 118 A HN 0.145 nan 8.150 nan 0.000 0.512 119 C N -0.310 118.986 119.300 -0.007 0.000 2.459 119 C HA 0.396 4.857 4.460 0.001 0.000 0.374 119 C C 1.953 176.936 174.990 -0.012 0.000 1.241 119 C CA -0.739 58.273 59.018 -0.010 0.000 2.352 119 C CB 0.787 28.515 27.740 -0.020 0.000 2.490 119 C HN 0.567 nan 8.230 nan 0.000 0.583 120 R N 0.865 121.361 120.500 -0.007 0.000 2.083 120 R HA 0.070 4.411 4.340 0.001 0.000 0.237 120 R C 0.927 177.178 176.300 -0.081 0.000 1.137 120 R CA 1.475 57.563 56.100 -0.020 0.000 0.951 120 R CB -0.708 29.598 30.300 0.010 0.000 0.851 120 R HN 1.023 nan 8.270 nan 0.000 0.434 121 G N -1.583 107.157 108.800 -0.099 0.000 2.548 121 G HA2 0.499 4.460 3.960 0.001 0.000 0.301 121 G HA3 0.499 4.460 3.960 0.001 0.000 0.301 121 G C -1.658 173.195 174.900 -0.078 0.000 1.349 121 G CA -0.460 44.569 45.100 -0.118 0.000 0.792 121 G HN 0.146 nan 8.290 nan 0.000 0.481 122 I N -0.244 120.293 120.570 -0.054 0.000 2.692 122 I HA 0.719 4.889 4.170 0.001 0.000 0.293 122 I C -1.344 174.790 176.117 0.028 0.000 1.200 122 I CA -1.116 60.185 61.300 0.002 0.000 1.036 122 I CB 2.146 40.169 38.000 0.037 0.000 1.258 122 I HN 0.782 nan 8.210 nan 0.000 0.421 123 V N 5.935 125.887 119.914 0.062 0.000 2.709 123 V HA 0.947 5.067 4.120 0.001 0.000 0.308 123 V C -1.198 175.014 176.094 0.197 0.000 1.062 123 V CA 0.366 62.746 62.300 0.133 0.000 0.901 123 V CB 1.978 33.845 31.823 0.073 0.000 1.003 123 V HN 0.958 nan 8.190 nan 0.000 0.425 124 S N 3.679 119.525 115.700 0.243 0.000 2.543 124 S HA 0.802 5.272 4.470 0.001 0.000 0.273 124 S C 0.302 174.816 174.600 -0.143 0.000 1.152 124 S CA 0.391 58.661 58.200 0.117 0.000 0.910 124 S CB 1.256 64.488 63.200 0.053 0.000 1.105 124 S HN 2.765 nan 8.310 nan 0.000 0.465 125 G N 1.505 110.203 108.800 -0.169 0.000 2.201 125 G HA2 -0.176 3.785 3.960 0.001 0.000 0.212 125 G HA3 -0.176 3.785 3.960 0.001 0.000 0.212 125 G C 0.071 174.666 174.900 -0.507 0.000 0.994 125 G CA 0.094 44.943 45.100 -0.417 0.000 0.644 125 G HN 0.903 nan 8.290 nan 0.000 0.508 126 F N 2.242 122.233 119.950 0.069 0.000 2.660 126 F HA 0.475 5.003 4.527 0.001 0.000 0.297 126 F C 1.920 177.789 175.800 0.114 0.000 1.132 126 F CA 0.576 58.618 58.000 0.070 0.000 1.372 126 F CB 0.217 39.241 39.000 0.040 0.000 1.003 126 F HN 0.654 nan 8.300 nan 0.000 0.524 127 G N 1.685 110.622 108.800 0.229 0.000 2.574 127 G HA2 -0.322 3.638 3.960 0.001 0.000 0.282 127 G HA3 -0.322 3.638 3.960 0.001 0.000 0.282 127 G C -1.542 173.568 174.900 0.350 0.000 1.257 127 G CA -0.160 45.093 45.100 0.255 0.000 0.956 127 G HN 0.222 nan 8.290 nan 0.000 0.560 128 P HA -0.049 nan 4.420 nan 0.000 0.217 128 P C 2.155 179.775 177.300 0.534 0.000 1.148 128 P CA 1.466 64.829 63.100 0.437 0.000 0.834 128 P CB -0.103 31.811 31.700 0.355 0.000 0.783 129 L N -1.301 120.134 121.223 0.353 0.000 2.353 129 L HA -0.130 4.210 4.340 0.001 0.000 0.220 129 L C 2.153 179.050 176.870 0.045 0.000 1.133 129 L CA 1.036 55.916 54.840 0.066 0.000 0.798 129 L CB -0.771 41.313 42.059 0.042 0.000 0.922 129 L HN 0.023 nan 8.230 nan 0.000 0.445 130 S N -0.980 114.876 115.700 0.261 0.000 2.399 130 S HA -0.189 4.281 4.470 0.001 0.000 0.231 130 S C 1.754 176.393 174.600 0.065 0.000 1.022 130 S CA 1.192 59.506 58.200 0.190 0.000 0.983 130 S CB -0.321 63.022 63.200 0.239 0.000 0.803 130 S HN 0.384 nan 8.310 nan 0.000 0.480 131 Y N 1.680 122.040 120.300 0.099 0.000 2.242 131 Y HA 0.028 4.579 4.550 0.001 0.000 0.291 131 Y C 2.416 178.324 175.900 0.013 0.000 1.137 131 Y CA 0.703 58.884 58.100 0.135 0.000 1.181 131 Y CB -0.284 38.368 38.460 0.321 0.000 0.989 131 Y HN 0.108 nan 8.280 nan 0.000 0.527 132 K N 0.655 120.963 120.400 -0.153 0.000 2.097 132 K HA -0.171 4.150 4.320 0.001 0.000 0.206 132 K C 1.750 178.181 176.600 -0.282 0.000 1.049 132 K CA 1.460 57.437 56.287 -0.517 0.000 0.933 132 K CB -0.387 31.225 32.500 -1.481 0.000 0.717 132 K HN 0.350 nan 8.250 nan 0.000 0.442 133 L N -0.004 121.078 121.223 -0.234 0.000 2.109 133 L HA -0.077 4.264 4.340 0.001 0.000 0.207 133 L C 2.633 179.466 176.870 -0.061 0.000 1.086 133 L CA 0.956 55.690 54.840 -0.177 0.000 0.760 133 L CB -0.677 41.236 42.059 -0.243 0.000 0.910 133 L HN 0.132 nan 8.230 nan 0.000 0.437 134 A N 0.965 123.765 122.820 -0.034 0.000 1.917 134 A HA -0.183 4.137 4.320 0.001 0.000 0.219 134 A C 2.287 179.927 177.584 0.093 0.000 1.182 134 A CA 1.734 53.791 52.037 0.034 0.000 0.633 134 A CB -0.806 18.195 19.000 0.001 0.000 0.819 134 A HN 0.399 nan 8.150 nan 0.000 0.448 135 L N -0.529 120.735 121.223 0.068 0.000 2.217 135 L HA -0.096 4.244 4.340 0.001 0.000 0.211 135 L C 2.553 179.448 176.870 0.042 0.000 1.107 135 L CA 1.090 55.979 54.840 0.081 0.000 0.783 135 L CB -0.477 41.661 42.059 0.131 0.000 0.919 135 L HN 0.401 nan 8.230 nan 0.000 0.442 136 V N -1.332 118.588 119.914 0.010 0.000 2.591 136 V HA -0.280 3.841 4.120 0.001 0.000 0.249 136 V C 2.325 178.434 176.094 0.026 0.000 1.053 136 V CA 1.236 63.535 62.300 -0.002 0.000 1.068 136 V CB -0.463 31.336 31.823 -0.040 0.000 0.689 136 V HN 0.493 nan 8.190 nan 0.000 0.462 137 Y N 0.571 120.847 120.300 -0.041 0.000 2.163 137 Y HA -0.117 4.434 4.550 0.001 0.000 0.288 137 Y C 2.126 178.019 175.900 -0.011 0.000 1.136 137 Y CA 2.140 60.222 58.100 -0.030 0.000 1.147 137 Y CB -0.519 37.921 38.460 -0.033 0.000 0.987 137 Y HN 0.265 nan 8.280 nan 0.000 0.509 138 L N 0.767 121.889 121.223 -0.169 0.000 2.079 138 L HA -0.172 4.169 4.340 0.001 0.000 0.210 138 L C 2.699 179.460 176.870 -0.183 0.000 1.081 138 L CA 1.875 56.584 54.840 -0.218 0.000 0.752 138 L CB -1.833 40.226 42.059 -0.000 0.000 0.896 138 L HN 0.448 nan 8.230 nan 0.000 0.433 139 A N -1.035 121.724 122.820 -0.103 0.000 1.877 139 A HA -0.253 4.068 4.320 0.001 0.000 0.216 139 A C 2.349 179.874 177.584 -0.098 0.000 1.186 139 A CA 1.720 53.718 52.037 -0.066 0.000 0.620 139 A CB -0.539 18.444 19.000 -0.028 0.000 0.822 139 A HN 0.451 nan 8.150 nan 0.000 0.443 140 E N -0.642 119.477 120.200 -0.135 0.000 2.153 140 E HA -0.064 4.287 4.350 0.001 0.000 0.194 140 E C 0.266 176.769 176.600 -0.163 0.000 0.988 140 E CA 1.188 57.512 56.400 -0.127 0.000 0.811 140 E CB 0.005 29.639 29.700 -0.110 0.000 0.746 140 E HN 0.568 nan 8.360 nan 0.000 0.466 141 T N -0.299 114.089 114.554 -0.277 0.000 2.927 141 T HA 0.664 5.015 4.350 0.001 0.000 0.281 141 T C 0.007 174.611 174.700 -0.161 0.000 0.998 141 T CA 0.066 62.001 62.100 -0.274 0.000 1.019 141 T CB 1.465 69.989 68.868 -0.574 0.000 1.061 141 T HN 0.205 nan 8.240 nan 0.000 0.518 142 L N 0.000 121.158 121.223 -0.108 0.000 2.949 142 L HA 0.000 4.341 4.340 0.001 0.000 0.249 142 L CA 0.000 nan 54.840 nan 0.000 0.813 142 L CB 0.000 nan 42.059 nan 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502