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 2hmt_1_B DATA FIRST_RESID 7 DATA SEQUENCE KQFAVIGLGR FGGSIVKELH RMGHEVLAVD INEEKVNAYA SYATHAVIAN DATA SEQUENCE ATEENELLSL GIRNFEYVIV AIGANIQAST LTTLLLKELD IPNIWVKAQN DATA SEQUENCE YYHHKVLEKI GADRIIHPEK DMGVKIAQSL SDENV 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.127 176.600 -0.788 0.000 0.988 7 K CA 0.000 56.029 56.287 -0.429 0.000 0.838 7 K CB 0.000 32.358 32.500 -0.236 0.000 1.064 8 Q N 0.897 120.397 119.800 -0.500 0.000 2.332 8 Q HA 0.235 4.575 4.340 0.000 0.000 0.263 8 Q C -0.969 174.908 176.000 -0.205 0.000 0.979 8 Q CA 0.554 56.116 55.803 -0.401 0.000 0.885 8 Q CB 0.500 28.968 28.738 -0.450 0.000 1.218 8 Q HN 0.072 nan 8.270 nan 0.000 0.405 9 F N 0.413 120.546 119.950 0.304 0.000 2.518 9 F HA 0.608 5.135 4.527 0.000 0.000 0.323 9 F C -0.110 175.828 175.800 0.231 0.000 1.129 9 F CA -1.184 56.938 58.000 0.203 0.000 0.920 9 F CB 1.775 40.772 39.000 -0.006 0.000 1.160 9 F HN 0.462 nan 8.300 nan 0.000 0.440 10 A N 2.537 125.472 122.820 0.190 0.000 2.374 10 A HA 0.840 5.160 4.320 0.000 0.000 0.305 10 A C -1.715 175.804 177.584 -0.108 0.000 1.053 10 A CA -0.723 51.210 52.037 -0.173 0.000 0.726 10 A CB 1.439 19.991 19.000 -0.746 0.000 1.229 10 A HN 0.501 nan 8.150 nan 0.000 0.431 11 V N 3.976 123.826 119.914 -0.106 0.000 2.409 11 V HA 0.394 4.514 4.120 0.000 0.000 0.291 11 V C -0.420 175.618 176.094 -0.094 0.000 1.020 11 V CA -0.182 62.058 62.300 -0.100 0.000 0.848 11 V CB 1.302 33.045 31.823 -0.134 0.000 0.990 11 V HN 0.744 nan 8.190 nan 0.000 0.430 12 I N 4.360 124.892 120.570 -0.064 0.000 2.330 12 I HA 0.716 4.886 4.170 0.000 0.000 0.289 12 I C 0.685 176.793 176.117 -0.015 0.000 1.001 12 I CA -0.277 60.997 61.300 -0.043 0.000 1.193 12 I CB 1.462 39.443 38.000 -0.032 0.000 1.345 12 I HN 0.858 nan 8.210 nan 0.000 0.461 13 G N 6.469 115.257 108.800 -0.020 0.000 3.238 13 G HA2 -0.116 3.844 3.960 0.000 0.000 0.684 13 G HA3 -0.116 3.844 3.960 0.000 0.000 0.684 13 G C -0.775 174.100 174.900 -0.043 0.000 1.156 13 G CA -0.958 44.142 45.100 -0.000 0.000 1.048 13 G HN 0.576 nan 8.290 nan 0.000 0.462 14 L N 2.893 124.082 121.223 -0.057 0.000 2.923 14 L HA 0.488 4.828 4.340 0.000 0.000 0.231 14 L C 1.513 178.329 176.870 -0.090 0.000 1.300 14 L CA 0.019 54.757 54.840 -0.170 0.000 1.184 14 L CB 0.110 42.068 42.059 -0.167 0.000 1.511 14 L HN 0.667 nan 8.230 nan 0.000 0.448 15 G N -0.055 108.726 108.800 -0.032 0.000 2.509 15 G HA2 0.235 4.195 3.960 0.000 0.000 0.269 15 G HA3 0.235 4.195 3.960 0.000 0.000 0.269 15 G C 0.848 175.765 174.900 0.027 0.000 1.416 15 G CA -0.462 44.663 45.100 0.042 0.000 1.052 15 G HN 0.363 nan 8.290 nan 0.000 0.542 16 R N -1.391 119.160 120.500 0.085 0.000 2.083 16 R HA -0.117 4.223 4.340 0.000 0.000 0.237 16 R C 2.250 178.595 176.300 0.075 0.000 1.137 16 R CA 1.782 57.936 56.100 0.089 0.000 0.951 16 R CB -0.555 29.806 30.300 0.102 0.000 0.851 16 R HN 0.424 nan 8.270 nan 0.000 0.434 17 F N 1.117 121.045 119.950 -0.036 0.000 2.031 17 F HA -0.050 4.477 4.527 0.000 0.000 0.295 17 F C 2.328 178.074 175.800 -0.089 0.000 1.133 17 F CA 1.879 59.852 58.000 -0.045 0.000 1.188 17 F CB -0.987 37.998 39.000 -0.025 0.000 0.974 17 F HN 0.016 nan 8.300 nan 0.000 0.473 18 G N -0.507 108.170 108.800 -0.205 0.000 2.440 18 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 18 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 18 G C 1.905 176.520 174.900 -0.475 0.000 1.154 18 G CA 0.756 45.635 45.100 -0.369 0.000 0.767 18 G HN 0.685 nan 8.290 nan 0.000 0.552 19 G N 0.308 108.773 108.800 -0.558 0.000 2.421 19 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 19 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 19 G C 2.082 176.650 174.900 -0.555 0.000 1.171 19 G CA 1.560 46.010 45.100 -1.083 0.000 0.775 19 G HN 0.507 nan 8.290 nan 0.000 0.543 20 S N 0.547 116.061 115.700 -0.311 0.000 2.400 20 S HA -0.169 4.301 4.470 0.000 0.000 0.232 20 S C 2.389 176.835 174.600 -0.257 0.000 1.025 20 S CA 1.573 59.650 58.200 -0.204 0.000 0.993 20 S CB -0.312 62.812 63.200 -0.127 0.000 0.808 20 S HN 0.554 nan 8.310 nan 0.000 0.478 21 I N -0.240 120.105 120.570 -0.375 0.000 2.617 21 I HA 0.053 4.223 4.170 0.000 0.000 0.256 21 I C 1.907 177.878 176.117 -0.244 0.000 1.167 21 I CA 0.979 62.078 61.300 -0.335 0.000 1.469 21 I CB -0.282 37.448 38.000 -0.449 0.000 1.098 21 I HN 0.124 nan 8.210 nan 0.000 0.436 22 V N 1.454 121.217 119.914 -0.252 0.000 2.358 22 V HA -0.227 3.893 4.120 0.000 0.000 0.246 22 V C 2.626 178.695 176.094 -0.042 0.000 1.047 22 V CA 2.201 64.422 62.300 -0.131 0.000 1.035 22 V CB -0.856 30.876 31.823 -0.152 0.000 0.658 22 V HN 0.438 nan 8.190 nan 0.000 0.452 23 K N -0.601 119.710 120.400 -0.148 0.000 2.057 23 K HA -0.156 4.164 4.320 0.000 0.000 0.206 23 K C 2.279 178.859 176.600 -0.034 0.000 1.050 23 K CA 1.167 57.319 56.287 -0.226 0.000 0.935 23 K CB -0.170 32.035 32.500 -0.492 0.000 0.715 23 K HN 0.307 nan 8.250 nan 0.000 0.439 24 E N 1.166 121.324 120.200 -0.069 0.000 2.051 24 E HA -0.137 4.213 4.350 0.000 0.000 0.192 24 E C 2.065 178.675 176.600 0.017 0.000 0.991 24 E CA 1.027 57.407 56.400 -0.034 0.000 0.799 24 E CB -0.180 29.476 29.700 -0.073 0.000 0.748 24 E HN 0.259 nan 8.360 nan 0.000 0.449 25 L N 0.130 121.354 121.223 0.003 0.000 2.079 25 L HA -0.247 4.094 4.340 0.000 0.000 0.210 25 L C 2.624 179.612 176.870 0.196 0.000 1.081 25 L CA 1.564 56.447 54.840 0.073 0.000 0.752 25 L CB -0.505 41.548 42.059 -0.009 0.000 0.896 25 L HN 0.239 nan 8.230 nan 0.000 0.433 26 H N 0.130 119.266 119.070 0.110 0.000 2.326 26 H HA -0.172 4.384 4.556 0.000 0.000 0.301 26 H C 2.424 177.818 175.328 0.109 0.000 1.081 26 H CA 1.737 57.872 56.048 0.146 0.000 1.334 26 H CB 0.016 29.925 29.762 0.245 0.000 1.385 26 H HN 0.039 nan 8.280 nan 0.000 0.504 27 R N -0.114 120.386 120.500 0.001 0.000 2.120 27 R HA -0.077 4.263 4.340 0.000 0.000 0.234 27 R C 1.232 177.479 176.300 -0.088 0.000 1.123 27 R CA 1.617 57.671 56.100 -0.078 0.000 0.975 27 R CB -0.060 30.249 30.300 0.016 0.000 0.866 27 R HN 0.405 nan 8.270 nan 0.000 0.446 28 M N 0.104 119.686 119.600 -0.030 0.000 2.608 28 M HA 0.145 4.625 4.480 0.000 0.000 0.224 28 M C 0.576 176.767 176.300 -0.181 0.000 1.204 28 M CA 0.497 55.773 55.300 -0.041 0.000 0.984 28 M CB 0.804 33.460 32.600 0.093 0.000 1.691 28 M HN 0.376 nan 8.290 nan 0.000 0.469 29 G N 1.104 109.799 108.800 -0.174 0.000 2.341 29 G HA2 -0.230 3.730 3.960 0.000 0.000 0.292 29 G HA3 -0.230 3.730 3.960 0.000 0.000 0.292 29 G C -0.260 174.521 174.900 -0.198 0.000 1.021 29 G CA 0.185 45.168 45.100 -0.195 0.000 0.905 29 G HN 0.605 nan 8.290 nan 0.000 0.508 30 H N 0.159 119.273 119.070 0.073 0.000 2.529 30 H HA 0.374 4.930 4.556 0.000 0.000 0.348 30 H C 0.668 176.108 175.328 0.186 0.000 1.152 30 H CA -0.210 55.931 56.048 0.154 0.000 1.202 30 H CB 1.337 31.241 29.762 0.236 0.000 1.562 30 H HN 0.701 nan 8.280 nan 0.000 0.515 31 E N 1.082 121.479 120.200 0.328 0.000 2.331 31 E HA 0.510 4.860 4.350 0.000 0.000 0.272 31 E C -0.933 175.857 176.600 0.317 0.000 1.036 31 E CA -0.762 55.789 56.400 0.251 0.000 0.864 31 E CB 1.386 31.182 29.700 0.160 0.000 1.035 31 E HN 0.095 nan 8.360 nan 0.000 0.408 32 V N 3.312 123.394 119.914 0.279 0.000 2.851 32 V HA 0.193 4.313 4.120 0.000 0.000 0.307 32 V C -0.624 175.616 176.094 0.243 0.000 1.129 32 V CA -0.926 61.546 62.300 0.288 0.000 0.932 32 V CB 1.909 33.858 31.823 0.209 0.000 1.024 32 V HN 0.750 nan 8.190 nan 0.000 0.426 33 L N 4.027 125.397 121.223 0.245 0.000 2.260 33 L HA 0.799 5.139 4.340 0.000 0.000 0.289 33 L C 0.296 177.179 176.870 0.022 0.000 1.057 33 L CA -0.198 54.726 54.840 0.140 0.000 0.811 33 L CB 1.051 43.101 42.059 -0.015 0.000 1.184 33 L HN 0.909 nan 8.230 nan 0.000 0.429 34 A N 5.502 128.352 122.820 0.050 0.000 2.292 34 A HA 0.655 4.975 4.320 0.000 0.000 0.319 34 A C -1.016 176.571 177.584 0.005 0.000 1.206 34 A CA -0.438 51.607 52.037 0.012 0.000 0.835 34 A CB 1.717 20.749 19.000 0.054 0.000 1.164 34 A HN 0.587 nan 8.150 nan 0.000 0.505 35 V N 2.241 122.138 119.914 -0.027 0.000 2.971 35 V HA 0.813 4.933 4.120 0.000 0.000 0.309 35 V C -1.837 174.251 176.094 -0.010 0.000 1.130 35 V CA -0.497 61.792 62.300 -0.018 0.000 0.964 35 V CB 2.076 33.869 31.823 -0.050 0.000 1.029 35 V HN 1.059 nan 8.190 nan 0.000 0.427 36 D N 2.734 123.140 120.400 0.009 0.000 2.663 36 D HA 0.268 4.908 4.640 0.000 0.000 0.233 36 D C 0.395 176.706 176.300 0.020 0.000 1.240 36 D CA -0.051 53.959 54.000 0.017 0.000 0.774 36 D CB 2.050 42.871 40.800 0.035 0.000 1.443 36 D HN 0.520 nan 8.370 nan 0.000 0.441 37 I N 0.505 121.086 120.570 0.019 0.000 2.761 37 I HA 0.136 4.306 4.170 0.000 0.000 0.261 37 I C 0.924 177.055 176.117 0.023 0.000 1.198 37 I CA 0.378 61.688 61.300 0.018 0.000 1.482 37 I CB -0.568 37.441 38.000 0.015 0.000 1.100 37 I HN 0.240 nan 8.210 nan 0.000 0.445 38 N N 2.275 120.993 118.700 0.030 0.000 2.414 38 N HA 0.014 4.754 4.740 0.000 0.000 0.256 38 N C 1.174 176.708 175.510 0.041 0.000 1.029 38 N CA 0.074 53.144 53.050 0.034 0.000 0.948 38 N CB 0.969 39.480 38.487 0.039 0.000 1.102 38 N HN 0.483 nan 8.380 nan 0.000 0.496 39 E N 2.896 123.116 120.200 0.034 0.000 2.097 39 E HA -0.313 4.037 4.350 0.000 0.000 0.196 39 E C 1.250 177.875 176.600 0.040 0.000 1.000 39 E CA 1.370 57.791 56.400 0.035 0.000 0.804 39 E CB -0.112 29.604 29.700 0.025 0.000 0.740 39 E HN 0.735 nan 8.360 nan 0.000 0.454 40 E N 0.665 120.888 120.200 0.037 0.000 2.160 40 E HA -0.234 4.116 4.350 0.000 0.000 0.195 40 E C 1.831 178.465 176.600 0.057 0.000 0.991 40 E CA 1.259 57.681 56.400 0.036 0.000 0.810 40 E CB 0.120 29.838 29.700 0.031 0.000 0.742 40 E HN 0.060 nan 8.360 nan 0.000 0.466 41 K N -0.233 120.217 120.400 0.082 0.000 2.062 41 K HA -0.045 4.275 4.320 0.000 0.000 0.205 41 K C 1.892 178.608 176.600 0.193 0.000 1.051 41 K CA 0.747 57.120 56.287 0.143 0.000 0.941 41 K CB -0.271 32.303 32.500 0.123 0.000 0.719 41 K HN 0.001 nan 8.250 nan 0.000 0.440 42 V N 1.858 121.849 119.914 0.129 0.000 2.343 42 V HA -0.260 3.860 4.120 0.000 0.000 0.247 42 V C 1.751 177.913 176.094 0.113 0.000 1.051 42 V CA 1.756 64.133 62.300 0.128 0.000 1.036 42 V CB -0.538 31.332 31.823 0.079 0.000 0.654 42 V HN 0.358 nan 8.190 nan 0.000 0.451 43 N N 0.655 119.393 118.700 0.064 0.000 2.166 43 N HA -0.125 4.615 4.740 0.000 0.000 0.186 43 N C 1.909 177.410 175.510 -0.016 0.000 1.019 43 N CA 1.631 54.694 53.050 0.021 0.000 0.856 43 N CB -0.480 38.010 38.487 0.005 0.000 0.993 43 N HN 0.493 nan 8.380 nan 0.000 0.426 44 A N -0.158 122.641 122.820 -0.035 0.000 1.978 44 A HA -0.140 4.180 4.320 0.000 0.000 0.220 44 A C 0.933 178.263 177.584 -0.425 0.000 1.170 44 A CA 1.225 53.123 52.037 -0.231 0.000 0.636 44 A CB -0.521 18.314 19.000 -0.275 0.000 0.810 44 A HN 0.410 nan 8.150 nan 0.000 0.448 45 Y N -1.788 118.576 120.300 0.106 0.000 2.660 45 Y HA 0.480 5.030 4.550 0.000 0.000 0.254 45 Y C 2.083 178.048 175.900 0.108 0.000 1.176 45 Y CA -0.252 57.965 58.100 0.194 0.000 1.195 45 Y CB -0.165 38.372 38.460 0.128 0.000 1.190 45 Y HN 0.264 nan 8.280 nan 0.000 0.535 46 A N 0.352 123.226 122.820 0.090 0.000 1.908 46 A HA -0.241 4.080 4.320 0.000 0.000 0.218 46 A C 2.354 179.890 177.584 -0.081 0.000 1.181 46 A CA 2.314 54.363 52.037 0.021 0.000 0.627 46 A CB -0.857 18.138 19.000 -0.008 0.000 0.818 46 A HN 0.439 nan 8.150 nan 0.000 0.445 47 S N -1.684 113.884 115.700 -0.221 0.000 2.474 47 S HA -0.109 4.361 4.470 0.000 0.000 0.235 47 S C 1.578 175.795 174.600 -0.639 0.000 0.997 47 S CA 1.190 59.136 58.200 -0.425 0.000 0.949 47 S CB -0.702 62.162 63.200 -0.560 0.000 0.766 47 S HN 0.639 nan 8.310 nan 0.000 0.517 48 Y N 1.737 121.875 120.300 -0.269 0.000 2.510 48 Y HA 0.556 5.106 4.550 0.000 0.000 0.273 48 Y C 1.424 177.180 175.900 -0.240 0.000 1.119 48 Y CA -0.067 57.748 58.100 -0.476 0.000 1.286 48 Y CB -0.056 38.322 38.460 -0.136 0.000 1.061 48 Y HN 0.384 nan 8.280 nan 0.000 0.542 49 A N -0.258 122.587 122.820 0.041 0.000 2.303 49 A HA 0.328 4.648 4.320 0.000 0.000 0.317 49 A C 1.276 178.874 177.584 0.024 0.000 1.149 49 A CA 0.013 52.101 52.037 0.084 0.000 0.822 49 A CB 0.661 19.732 19.000 0.118 0.000 1.131 49 A HN 0.190 nan 8.150 nan 0.000 0.493 50 T N 0.278 114.868 114.554 0.061 0.000 2.929 50 T HA -0.034 4.317 4.350 0.000 0.000 0.271 50 T C 0.327 174.864 174.700 -0.270 0.000 1.085 50 T CA 1.520 63.590 62.100 -0.051 0.000 1.125 50 T CB -0.382 68.517 68.868 0.052 0.000 0.874 50 T HN 0.646 nan 8.240 nan 0.000 0.494 51 H N -0.727 118.395 119.070 0.087 0.000 3.099 51 H HA 0.547 5.103 4.556 0.000 0.000 0.342 51 H C -1.274 174.093 175.328 0.065 0.000 1.054 51 H CA -0.612 55.479 56.048 0.072 0.000 1.328 51 H CB 1.428 31.243 29.762 0.088 0.000 1.876 51 H HN 0.196 nan 8.280 nan 0.000 0.495 52 A N 3.702 126.629 122.820 0.177 0.000 2.285 52 A HA 0.614 4.934 4.320 0.000 0.000 0.310 52 A C -0.624 177.020 177.584 0.099 0.000 1.266 52 A CA -0.552 51.557 52.037 0.120 0.000 0.832 52 A CB 0.595 19.657 19.000 0.103 0.000 1.163 52 A HN 0.263 nan 8.150 nan 0.000 0.499 53 V N 3.914 123.869 119.914 0.070 0.000 2.555 53 V HA 0.399 4.519 4.120 0.000 0.000 0.302 53 V C -0.007 176.105 176.094 0.030 0.000 1.038 53 V CA -0.467 61.859 62.300 0.043 0.000 0.887 53 V CB 1.698 33.533 31.823 0.021 0.000 0.991 53 V HN 0.774 nan 8.190 nan 0.000 0.434 54 I N 3.870 124.456 120.570 0.027 0.000 2.416 54 I HA 0.682 4.852 4.170 0.000 0.000 0.288 54 I C 0.416 176.540 176.117 0.012 0.000 1.051 54 I CA 0.328 61.641 61.300 0.022 0.000 1.375 54 I CB 1.094 39.108 38.000 0.023 0.000 1.407 54 I HN 0.833 nan 8.210 nan 0.000 0.516 55 A N 5.274 128.099 122.820 0.008 0.000 2.590 55 A HA 0.402 4.722 4.320 0.000 0.000 0.294 55 A C -1.349 176.235 177.584 0.001 0.000 1.046 55 A CA -0.758 51.279 52.037 0.001 0.000 0.684 55 A CB 1.359 20.354 19.000 -0.007 0.000 1.279 55 A HN 0.602 nan 8.150 nan 0.000 0.415 56 N N 1.378 120.078 118.700 0.000 0.000 2.462 56 N HA 0.426 5.166 4.740 0.000 0.000 0.242 56 N C 0.923 176.431 175.510 -0.002 0.000 1.010 56 N CA 0.243 53.294 53.050 0.002 0.000 0.939 56 N CB 1.482 39.971 38.487 0.003 0.000 1.127 56 N HN 0.883 nan 8.380 nan 0.000 0.509 57 A N 2.833 125.651 122.820 -0.004 0.000 2.225 57 A HA -0.082 4.238 4.320 0.000 0.000 0.215 57 A C 1.691 179.274 177.584 -0.003 0.000 1.164 57 A CA 1.301 53.334 52.037 -0.008 0.000 0.710 57 A CB -0.360 18.636 19.000 -0.008 0.000 0.780 57 A HN 0.670 nan 8.150 nan 0.000 0.473 58 T N 0.060 114.614 114.554 0.001 0.000 3.014 58 T HA 0.011 4.361 4.350 0.000 0.000 0.263 58 T C 0.509 175.210 174.700 0.001 0.000 1.078 58 T CA 0.458 62.559 62.100 0.002 0.000 1.135 58 T CB -0.028 68.842 68.868 0.003 0.000 0.895 58 T HN 0.388 nan 8.240 nan 0.000 0.480 59 E N 2.054 122.254 120.200 -0.001 0.000 2.152 59 E HA 0.134 4.484 4.350 0.000 0.000 0.285 59 E C 0.725 177.324 176.600 -0.002 0.000 1.043 59 E CA -0.046 56.353 56.400 -0.001 0.000 0.839 59 E CB 1.013 30.713 29.700 -0.000 0.000 1.069 59 E HN 0.516 nan 8.360 nan 0.000 0.399 60 E N 2.667 122.866 120.200 -0.001 0.000 2.085 60 E HA -0.245 4.106 4.350 0.000 0.000 0.194 60 E C 1.557 178.157 176.600 -0.000 0.000 0.994 60 E CA 1.152 57.552 56.400 -0.001 0.000 0.801 60 E CB 0.045 29.745 29.700 0.000 0.000 0.743 60 E HN 0.501 nan 8.360 nan 0.000 0.453 61 N N 1.456 120.155 118.700 -0.000 0.000 2.120 61 N HA -0.239 4.502 4.740 0.000 0.000 0.188 61 N C 1.382 176.892 175.510 -0.001 0.000 1.024 61 N CA 1.378 54.428 53.050 -0.000 0.000 0.852 61 N CB -0.375 38.112 38.487 -0.000 0.000 1.003 61 N HN 0.283 nan 8.380 nan 0.000 0.424 62 E N -0.272 119.926 120.200 -0.002 0.000 2.347 62 E HA -0.015 4.335 4.350 0.000 0.000 0.196 62 E C 1.577 178.173 176.600 -0.008 0.000 1.008 62 E CA 0.189 56.587 56.400 -0.004 0.000 0.852 62 E CB 0.073 29.770 29.700 -0.004 0.000 0.783 62 E HN 0.198 nan 8.360 nan 0.000 0.505 63 L N 0.209 121.428 121.223 -0.007 0.000 2.209 63 L HA -0.043 4.297 4.340 0.000 0.000 0.207 63 L C 1.920 178.790 176.870 -0.000 0.000 1.094 63 L CA 1.188 56.021 54.840 -0.010 0.000 0.790 63 L CB -0.058 41.996 42.059 -0.009 0.000 0.932 63 L HN 0.135 nan 8.230 nan 0.000 0.447 64 L N -1.357 119.869 121.223 0.004 0.000 2.131 64 L HA -0.088 4.252 4.340 0.000 0.000 0.206 64 L C 2.396 179.273 176.870 0.012 0.000 1.087 64 L CA 1.201 56.047 54.840 0.011 0.000 0.767 64 L CB -0.625 41.438 42.059 0.007 0.000 0.917 64 L HN 0.356 nan 8.230 nan 0.000 0.441 65 S N -0.389 115.314 115.700 0.005 0.000 2.555 65 S HA -0.095 4.375 4.470 0.000 0.000 0.230 65 S C 1.733 176.335 174.600 0.003 0.000 0.978 65 S CA 0.394 58.596 58.200 0.002 0.000 0.934 65 S CB -0.207 62.992 63.200 -0.002 0.000 0.766 65 S HN 0.240 nan 8.310 nan 0.000 0.533 66 L N 1.667 122.894 121.223 0.006 0.000 2.375 66 L HA 0.403 4.743 4.340 0.000 0.000 0.215 66 L C 1.760 178.666 176.870 0.059 0.000 1.108 66 L CA 1.189 56.033 54.840 0.006 0.000 0.830 66 L CB -0.942 41.102 42.059 -0.024 0.000 0.959 66 L HN 0.552 nan 8.230 nan 0.000 0.457 67 G N -0.475 108.369 108.800 0.074 0.000 2.160 67 G HA2 -0.360 3.600 3.960 0.000 0.000 0.251 67 G HA3 -0.360 3.600 3.960 0.000 0.000 0.251 67 G C 1.101 176.160 174.900 0.266 0.000 1.008 67 G CA 0.582 45.764 45.100 0.138 0.000 0.724 67 G HN 0.364 nan 8.290 nan 0.000 0.514 68 I N 1.299 121.954 120.570 0.142 0.000 2.335 68 I HA -0.159 4.011 4.170 0.000 0.000 0.251 68 I C 2.783 179.030 176.117 0.217 0.000 1.129 68 I CA 2.430 63.784 61.300 0.089 0.000 1.402 68 I CB -0.185 37.779 38.000 -0.060 0.000 1.069 68 I HN 0.555 nan 8.210 nan 0.000 0.424 69 R N 0.001 120.581 120.500 0.134 0.000 2.200 69 R HA -0.155 4.185 4.340 0.000 0.000 0.234 69 R C 1.395 177.757 176.300 0.103 0.000 1.127 69 R CA 2.112 58.267 56.100 0.091 0.000 0.989 69 R CB -1.323 29.006 30.300 0.049 0.000 0.869 69 R HN 0.473 nan 8.270 nan 0.000 0.459 70 N N -0.610 118.181 118.700 0.152 0.000 2.336 70 N HA 0.092 4.832 4.740 0.000 0.000 0.189 70 N C -0.877 174.592 175.510 -0.068 0.000 1.113 70 N CA -0.325 52.734 53.050 0.016 0.000 0.858 70 N CB 0.198 38.644 38.487 -0.068 0.000 0.970 70 N HN 0.006 nan 8.380 nan 0.000 0.471 71 F N 0.914 120.839 119.950 -0.041 0.000 2.379 71 F HA 0.221 4.748 4.527 0.000 0.000 0.332 71 F C 1.627 177.381 175.800 -0.077 0.000 1.096 71 F CA -0.754 57.217 58.000 -0.047 0.000 1.105 71 F CB 1.127 40.117 39.000 -0.017 0.000 1.189 71 F HN -0.107 nan 8.300 nan 0.000 0.515 72 E N 1.502 121.732 120.200 0.050 0.000 2.076 72 E HA -0.085 4.265 4.350 0.000 0.000 0.190 72 E C -0.668 175.784 176.600 -0.247 0.000 0.979 72 E CA 1.204 57.550 56.400 -0.091 0.000 0.807 72 E CB 0.053 29.726 29.700 -0.044 0.000 0.761 72 E HN 0.471 nan 8.360 nan 0.000 0.454 73 Y N -0.695 119.618 120.300 0.021 0.000 2.361 73 Y HA 0.362 4.913 4.550 0.000 0.000 0.337 73 Y C -0.399 175.495 175.900 -0.009 0.000 0.965 73 Y CA -0.784 57.282 58.100 -0.057 0.000 1.091 73 Y CB 1.995 40.401 38.460 -0.090 0.000 1.182 73 Y HN -0.387 nan 8.280 nan 0.000 0.450 74 V N 5.570 125.503 119.914 0.031 0.000 2.483 74 V HA 0.427 4.547 4.120 0.000 0.000 0.297 74 V C -0.750 175.352 176.094 0.013 0.000 1.027 74 V CA -0.722 61.576 62.300 -0.005 0.000 0.855 74 V CB 1.563 33.368 31.823 -0.031 0.000 0.995 74 V HN 0.484 nan 8.190 nan 0.000 0.424 75 I N 5.433 126.011 120.570 0.013 0.000 2.330 75 I HA 0.350 4.520 4.170 0.000 0.000 0.289 75 I C 0.039 176.202 176.117 0.077 0.000 1.001 75 I CA -0.205 61.149 61.300 0.090 0.000 1.193 75 I CB 1.775 39.812 38.000 0.062 0.000 1.345 75 I HN 0.287 nan 8.210 nan 0.000 0.461 76 V N 6.466 126.449 119.914 0.115 0.000 2.368 76 V HA 0.475 4.595 4.120 0.000 0.000 0.266 76 V C 0.861 177.039 176.094 0.141 0.000 1.045 76 V CA -0.262 62.092 62.300 0.090 0.000 0.899 76 V CB 0.938 32.805 31.823 0.073 0.000 1.006 76 V HN 0.878 nan 8.190 nan 0.000 0.470 77 A N 6.418 129.322 122.820 0.140 0.000 2.630 77 A HA 0.442 4.762 4.320 0.000 0.000 0.290 77 A C 0.458 178.130 177.584 0.147 0.000 1.267 77 A CA -0.362 51.810 52.037 0.225 0.000 0.950 77 A CB -0.123 19.036 19.000 0.265 0.000 1.144 77 A HN 0.592 nan 8.150 nan 0.000 0.527 78 I N 0.482 121.115 120.570 0.104 0.000 2.752 78 I HA 0.118 4.289 4.170 0.000 0.000 0.287 78 I C 1.349 177.516 176.117 0.083 0.000 1.188 78 I CA 0.671 62.018 61.300 0.079 0.000 1.427 78 I CB 0.224 38.265 38.000 0.068 0.000 1.365 78 I HN 0.274 nan 8.210 nan 0.000 0.585 79 G N 3.934 112.769 108.800 0.059 0.000 2.992 79 G HA2 0.288 4.248 3.960 0.000 0.000 0.201 79 G HA3 0.288 4.248 3.960 0.000 0.000 0.201 79 G C 1.258 176.171 174.900 0.021 0.000 2.057 79 G CA 0.495 45.623 45.100 0.046 0.000 0.800 79 G HN 0.647 nan 8.290 nan 0.000 0.700 80 A N 0.105 122.933 122.820 0.012 0.000 1.986 80 A HA -0.089 4.231 4.320 0.000 0.000 0.220 80 A C 1.665 179.234 177.584 -0.025 0.000 1.171 80 A CA 1.393 53.427 52.037 -0.005 0.000 0.640 80 A CB -0.565 18.436 19.000 0.003 0.000 0.811 80 A HN 0.357 nan 8.150 nan 0.000 0.451 81 N N 0.855 119.546 118.700 -0.016 0.000 2.971 81 N HA 0.168 4.908 4.740 0.000 0.000 0.294 81 N C 0.820 176.293 175.510 -0.060 0.000 1.210 81 N CA -0.002 53.032 53.050 -0.027 0.000 1.157 81 N CB -0.296 38.187 38.487 -0.007 0.000 1.450 81 N HN 0.507 nan 8.380 nan 0.000 0.527 82 I N 0.862 121.356 120.570 -0.126 0.000 2.208 82 I HA -0.362 3.808 4.170 0.000 0.000 0.245 82 I C 2.097 178.104 176.117 -0.185 0.000 1.097 82 I CA 1.217 62.346 61.300 -0.284 0.000 1.363 82 I CB -0.019 37.763 38.000 -0.363 0.000 1.051 82 I HN 0.482 nan 8.210 nan 0.000 0.413 83 Q N 0.473 120.214 119.800 -0.098 0.000 2.096 83 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 83 Q C 2.439 178.427 176.000 -0.020 0.000 0.982 83 Q CA 1.861 57.635 55.803 -0.048 0.000 0.850 83 Q CB -0.269 28.451 28.738 -0.030 0.000 0.901 83 Q HN 0.604 nan 8.270 nan 0.000 0.422 84 A N 0.247 123.057 122.820 -0.015 0.000 1.930 84 A HA -0.169 4.151 4.320 0.000 0.000 0.217 84 A C 2.150 179.749 177.584 0.024 0.000 1.175 84 A CA 1.560 53.599 52.037 0.004 0.000 0.627 84 A CB -0.612 18.391 19.000 0.006 0.000 0.815 84 A HN 0.326 nan 8.150 nan 0.000 0.443 85 S N -0.754 114.968 115.700 0.036 0.000 2.356 85 S HA -0.154 4.316 4.470 0.000 0.000 0.223 85 S C 2.068 176.742 174.600 0.122 0.000 1.032 85 S CA 2.339 60.600 58.200 0.102 0.000 1.005 85 S CB -0.624 62.691 63.200 0.192 0.000 0.867 85 S HN 0.583 nan 8.310 nan 0.000 0.449 86 T N 2.649 117.271 114.554 0.112 0.000 2.737 86 T HA -0.023 4.327 4.350 0.000 0.000 0.265 86 T C 1.696 176.425 174.700 0.048 0.000 1.038 86 T CA 1.359 63.518 62.100 0.098 0.000 1.144 86 T CB -0.510 68.399 68.868 0.069 0.000 0.866 86 T HN 0.279 nan 8.240 nan 0.000 0.434 87 L N 1.278 122.519 121.223 0.029 0.000 2.017 87 L HA -0.059 4.281 4.340 0.000 0.000 0.208 87 L C 2.526 179.407 176.870 0.018 0.000 1.073 87 L CA 1.907 56.758 54.840 0.017 0.000 0.745 87 L CB -1.497 40.568 42.059 0.010 0.000 0.894 87 L HN 0.197 nan 8.230 nan 0.000 0.432 88 T N -0.717 113.851 114.554 0.022 0.000 2.665 88 T HA -0.219 4.131 4.350 0.000 0.000 0.268 88 T C 1.722 176.433 174.700 0.019 0.000 1.035 88 T CA 2.266 64.377 62.100 0.018 0.000 1.151 88 T CB -0.672 68.210 68.868 0.022 0.000 0.862 88 T HN 0.681 nan 8.240 nan 0.000 0.438 89 T N 0.880 115.451 114.554 0.029 0.000 2.867 89 T HA 0.020 4.370 4.350 0.000 0.000 0.268 89 T C 1.883 176.592 174.700 0.014 0.000 1.057 89 T CA 0.408 62.522 62.100 0.023 0.000 1.136 89 T CB -0.474 68.409 68.868 0.026 0.000 0.874 89 T HN 0.047 nan 8.240 nan 0.000 0.466 90 L N 1.022 122.254 121.223 0.014 0.000 2.017 90 L HA 0.145 4.485 4.340 0.000 0.000 0.208 90 L C 2.482 179.355 176.870 0.005 0.000 1.073 90 L CA 1.292 56.136 54.840 0.008 0.000 0.745 90 L CB -1.142 40.921 42.059 0.007 0.000 0.894 90 L HN 0.331 nan 8.230 nan 0.000 0.432 91 L N -1.677 119.550 121.223 0.006 0.000 2.027 91 L HA -0.228 4.112 4.340 0.000 0.000 0.206 91 L C 2.444 179.316 176.870 0.003 0.000 1.074 91 L CA 0.981 55.823 54.840 0.003 0.000 0.745 91 L CB -0.550 41.510 42.059 0.002 0.000 0.898 91 L HN 0.230 nan 8.230 nan 0.000 0.433 92 L N -0.058 121.167 121.223 0.004 0.000 2.131 92 L HA -0.217 4.123 4.340 0.000 0.000 0.210 92 L C 2.609 179.481 176.870 0.003 0.000 1.092 92 L CA 0.987 55.828 54.840 0.003 0.000 0.759 92 L CB -0.427 41.634 42.059 0.004 0.000 0.903 92 L HN 0.195 nan 8.230 nan 0.000 0.435 93 K N 0.635 121.037 120.400 0.004 0.000 2.155 93 K HA -0.147 4.173 4.320 0.000 0.000 0.203 93 K C 1.866 178.465 176.600 -0.000 0.000 1.052 93 K CA 1.267 57.555 56.287 0.002 0.000 0.948 93 K CB 0.021 32.522 32.500 0.001 0.000 0.728 93 K HN 0.285 nan 8.250 nan 0.000 0.448 94 E N -0.099 120.101 120.200 0.000 0.000 2.150 94 E HA -0.088 4.262 4.350 0.000 0.000 0.193 94 E C 1.288 177.888 176.600 0.000 0.000 0.985 94 E CA 0.876 57.276 56.400 -0.000 0.000 0.814 94 E CB 0.006 29.706 29.700 0.000 0.000 0.752 94 E HN 0.290 nan 8.360 nan 0.000 0.466 95 L N 0.558 121.782 121.223 0.002 0.000 2.591 95 L HA 0.029 4.369 4.340 0.000 0.000 0.228 95 L C -0.390 176.481 176.870 0.001 0.000 1.133 95 L CA 0.012 54.855 54.840 0.004 0.000 0.880 95 L CB -0.302 41.763 42.059 0.009 0.000 1.033 95 L HN 0.039 nan 8.230 nan 0.000 0.450 96 D N 0.161 120.559 120.400 -0.003 0.000 2.751 96 D HA -0.185 4.455 4.640 0.000 0.000 0.233 96 D C 0.097 176.388 176.300 -0.015 0.000 1.149 96 D CA 0.441 54.436 54.000 -0.008 0.000 0.682 96 D CB -0.704 40.090 40.800 -0.009 0.000 1.068 96 D HN 0.051 nan 8.370 nan 0.000 0.429 97 I N -0.139 120.424 120.570 -0.012 0.000 2.752 97 I HA -0.052 4.118 4.170 0.000 0.000 0.289 97 I C -0.595 175.489 176.117 -0.056 0.000 1.197 97 I CA -1.145 60.142 61.300 -0.023 0.000 1.432 97 I CB 0.075 38.068 38.000 -0.012 0.000 1.359 97 I HN -0.062 nan 8.210 nan 0.000 0.571 98 P HA -0.117 nan 4.420 nan 0.000 0.215 98 P C -0.488 176.703 177.300 -0.181 0.000 1.157 98 P CA 1.455 64.467 63.100 -0.147 0.000 0.868 98 P CB 0.267 31.842 31.700 -0.209 0.000 0.788 99 N N -0.973 117.557 118.700 -0.284 0.000 2.480 99 N HA 0.441 5.181 4.740 0.000 0.000 0.289 99 N C -1.197 174.255 175.510 -0.098 0.000 1.073 99 N CA -0.410 52.501 53.050 -0.231 0.000 0.885 99 N CB 1.768 39.854 38.487 -0.667 0.000 1.421 99 N HN -0.059 nan 8.380 nan 0.000 0.503 100 I N 1.604 122.242 120.570 0.113 0.000 2.410 100 I HA 0.530 4.700 4.170 0.000 0.000 0.286 100 I C -1.428 174.932 176.117 0.406 0.000 1.009 100 I CA -0.657 60.737 61.300 0.157 0.000 1.111 100 I CB 0.642 38.691 38.000 0.082 0.000 1.262 100 I HN 0.444 nan 8.210 nan 0.000 0.443 101 W N 6.928 128.258 121.300 0.050 0.000 2.429 101 W HA 0.602 5.263 4.660 0.000 0.000 0.314 101 W C -0.926 175.609 176.519 0.027 0.000 1.062 101 W CA -1.026 56.347 57.345 0.047 0.000 1.211 101 W CB 1.563 31.081 29.460 0.096 0.000 1.305 101 W HN 0.061 nan 8.180 nan 0.000 0.476 102 V N 3.320 123.323 119.914 0.150 0.000 2.588 102 V HA 0.336 4.456 4.120 0.000 0.000 0.304 102 V C 0.065 176.108 176.094 -0.085 0.000 1.042 102 V CA -1.752 60.568 62.300 0.034 0.000 0.877 102 V CB 1.827 33.610 31.823 -0.066 0.000 0.996 102 V HN 0.351 nan 8.190 nan 0.000 0.425 103 K N 3.240 123.604 120.400 -0.061 0.000 2.349 103 K HA 0.604 4.924 4.320 0.000 0.000 0.288 103 K C -0.035 176.397 176.600 -0.281 0.000 1.058 103 K CA -0.186 55.956 56.287 -0.241 0.000 0.953 103 K CB 1.012 33.360 32.500 -0.254 0.000 0.997 103 K HN 0.904 nan 8.250 nan 0.000 0.477 104 A N 3.842 126.395 122.820 -0.446 0.000 2.301 104 A HA 0.100 4.420 4.320 0.000 0.000 0.298 104 A C 0.664 178.204 177.584 -0.073 0.000 1.185 104 A CA -0.510 51.269 52.037 -0.429 0.000 0.830 104 A CB 1.291 19.936 19.000 -0.591 0.000 1.112 104 A HN 0.933 nan 8.150 nan 0.000 0.508 105 Q N 1.745 121.750 119.800 0.342 0.000 2.187 105 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 105 Q C 0.187 176.292 176.000 0.176 0.000 0.957 105 Q CA 1.913 57.842 55.803 0.211 0.000 0.857 105 Q CB 0.062 28.898 28.738 0.164 0.000 0.929 105 Q HN 0.981 nan 8.270 nan 0.000 0.453 106 N N -3.838 115.015 118.700 0.255 0.000 3.261 106 N HA -0.021 4.720 4.740 0.000 0.000 0.248 106 N C -0.421 175.288 175.510 0.332 0.000 1.498 106 N CA -0.416 52.777 53.050 0.237 0.000 0.884 106 N CB -0.564 38.002 38.487 0.133 0.000 1.428 106 N HN -0.113 nan 8.380 nan 0.000 0.517 107 Y N 0.039 120.420 120.300 0.135 0.000 2.081 107 Y HA -0.218 4.332 4.550 0.000 0.000 0.280 107 Y C 1.404 177.493 175.900 0.314 0.000 1.163 107 Y CA 1.986 60.175 58.100 0.149 0.000 1.135 107 Y CB -0.461 38.011 38.460 0.021 0.000 0.970 107 Y HN 0.594 nan 8.280 nan 0.000 0.498 108 Y N -0.260 120.068 120.300 0.047 0.000 2.207 108 Y HA -0.269 4.281 4.550 0.000 0.000 0.287 108 Y C 2.871 178.793 175.900 0.037 0.000 1.156 108 Y CA 1.560 59.630 58.100 -0.050 0.000 1.182 108 Y CB -1.500 36.983 38.460 0.037 0.000 0.979 108 Y HN 0.464 nan 8.280 nan 0.000 0.521 109 H N -1.565 117.608 119.070 0.172 0.000 2.321 109 H HA -0.234 4.322 4.556 0.000 0.000 0.300 109 H C 2.326 177.695 175.328 0.067 0.000 1.087 109 H CA 1.618 57.721 56.048 0.091 0.000 1.319 109 H CB -0.078 29.727 29.762 0.072 0.000 1.379 109 H HN 0.465 nan 8.280 nan 0.000 0.501 110 H N 0.566 119.655 119.070 0.032 0.000 2.319 110 H HA -0.097 4.459 4.556 0.000 0.000 0.299 110 H C 2.309 177.591 175.328 -0.076 0.000 1.092 110 H CA 1.984 58.007 56.048 -0.042 0.000 1.302 110 H CB 0.170 30.015 29.762 0.138 0.000 1.373 110 H HN 0.218 nan 8.280 nan 0.000 0.497 111 K N -0.025 120.419 120.400 0.073 0.000 2.097 111 K HA -0.135 4.185 4.320 0.000 0.000 0.206 111 K C 2.301 178.871 176.600 -0.051 0.000 1.049 111 K CA 1.569 57.835 56.287 -0.036 0.000 0.933 111 K CB -0.108 32.263 32.500 -0.215 0.000 0.717 111 K HN 0.388 nan 8.250 nan 0.000 0.442 112 V N -0.752 119.146 119.914 -0.026 0.000 2.488 112 V HA -0.115 4.005 4.120 0.000 0.000 0.246 112 V C 1.941 178.010 176.094 -0.042 0.000 1.046 112 V CA 1.109 63.395 62.300 -0.023 0.000 1.053 112 V CB -0.598 31.236 31.823 0.018 0.000 0.679 112 V HN 0.180 nan 8.190 nan 0.000 0.458 113 L N 0.621 121.795 121.223 -0.082 0.000 2.079 113 L HA -0.177 4.163 4.340 0.000 0.000 0.210 113 L C 2.835 179.611 176.870 -0.156 0.000 1.081 113 L CA 2.360 57.111 54.840 -0.147 0.000 0.752 113 L CB -0.644 41.239 42.059 -0.293 0.000 0.896 113 L HN 0.545 nan 8.230 nan 0.000 0.433 114 E N 1.022 121.107 120.200 -0.192 0.000 2.077 114 E HA -0.230 4.120 4.350 0.000 0.000 0.193 114 E C 1.928 178.483 176.600 -0.076 0.000 0.989 114 E CA 1.595 57.903 56.400 -0.152 0.000 0.800 114 E CB -0.008 29.617 29.700 -0.124 0.000 0.746 114 E HN 0.330 nan 8.360 nan 0.000 0.452 115 K N -0.304 120.061 120.400 -0.058 0.000 2.418 115 K HA 0.082 4.402 4.320 0.000 0.000 0.195 115 K C 1.431 178.012 176.600 -0.032 0.000 1.035 115 K CA 0.331 56.596 56.287 -0.037 0.000 1.003 115 K CB 0.280 32.759 32.500 -0.034 0.000 0.793 115 K HN 0.186 nan 8.250 nan 0.000 0.494 116 I N -0.186 120.362 120.570 -0.036 0.000 3.030 116 I HA 0.044 4.214 4.170 0.000 0.000 0.270 116 I C 1.348 177.453 176.117 -0.020 0.000 1.211 116 I CA 1.018 62.303 61.300 -0.024 0.000 1.479 116 I CB -0.242 37.747 38.000 -0.017 0.000 1.105 116 I HN 0.401 nan 8.210 nan 0.000 0.447 117 G N 0.522 109.306 108.800 -0.027 0.000 2.173 117 G HA2 -0.060 3.900 3.960 0.000 0.000 0.142 117 G HA3 -0.060 3.900 3.960 0.000 0.000 0.142 117 G C 0.475 175.370 174.900 -0.008 0.000 1.019 117 G CA -0.102 44.989 45.100 -0.015 0.000 0.699 117 G HN 0.540 nan 8.290 nan 0.000 0.495 118 A N 0.515 123.316 122.820 -0.031 0.000 2.450 118 A HA 0.550 4.870 4.320 0.000 0.000 0.255 118 A C 1.139 178.717 177.584 -0.009 0.000 1.096 118 A CA 0.701 52.727 52.037 -0.018 0.000 0.778 118 A CB 0.324 19.274 19.000 -0.083 0.000 1.031 118 A HN 0.180 nan 8.150 nan 0.000 0.494 119 D N 0.816 121.257 120.400 0.067 0.000 2.213 119 D HA 0.006 4.646 4.640 0.000 0.000 0.205 119 D C 0.703 176.988 176.300 -0.025 0.000 0.961 119 D CA 1.092 55.134 54.000 0.071 0.000 0.853 119 D CB 0.317 41.228 40.800 0.185 0.000 0.967 119 D HN 0.540 nan 8.370 nan 0.000 0.496 120 R N 0.449 120.887 120.500 -0.103 0.000 2.604 120 R HA 0.493 4.833 4.340 0.000 0.000 0.281 120 R C -1.521 174.626 176.300 -0.256 0.000 1.020 120 R CA -0.484 55.407 56.100 -0.348 0.000 0.899 120 R CB 1.613 31.313 30.300 -0.999 0.000 1.205 120 R HN -0.127 nan 8.270 nan 0.000 0.450 121 I N 5.161 125.586 120.570 -0.242 0.000 2.389 121 I HA 0.346 4.516 4.170 0.000 0.000 0.288 121 I C -0.516 175.481 176.117 -0.200 0.000 0.999 121 I CA -0.955 60.197 61.300 -0.248 0.000 1.129 121 I CB 1.842 39.629 38.000 -0.354 0.000 1.288 121 I HN 0.409 nan 8.210 nan 0.000 0.444 122 I N 5.374 125.787 120.570 -0.261 0.000 2.392 122 I HA 0.288 4.458 4.170 0.000 0.000 0.295 122 I C -0.012 175.863 176.117 -0.402 0.000 0.985 122 I CA -0.220 60.939 61.300 -0.234 0.000 1.221 122 I CB 0.741 38.639 38.000 -0.169 0.000 1.366 122 I HN 0.423 nan 8.210 nan 0.000 0.467 123 H N 6.636 125.628 119.070 -0.130 0.000 2.791 123 H HA 0.233 4.789 4.556 0.000 0.000 0.272 123 H C -2.033 173.216 175.328 -0.131 0.000 1.188 123 H CA -1.466 54.513 56.048 -0.115 0.000 1.436 123 H CB 1.311 31.044 29.762 -0.048 0.000 1.467 123 H HN 0.355 nan 8.280 nan 0.000 0.500 124 P HA -0.240 nan 4.420 nan 0.000 0.216 124 P C 1.594 178.884 177.300 -0.017 0.000 1.167 124 P CA 1.432 64.469 63.100 -0.104 0.000 0.914 124 P CB 0.612 32.199 31.700 -0.188 0.000 0.793 125 E N 0.114 120.309 120.200 -0.007 0.000 2.031 125 E HA -0.197 4.154 4.350 0.000 0.000 0.193 125 E C 1.834 178.435 176.600 0.003 0.000 0.994 125 E CA 1.423 57.825 56.400 0.003 0.000 0.800 125 E CB -0.659 29.043 29.700 0.003 0.000 0.752 125 E HN 0.420 nan 8.360 nan 0.000 0.447 126 K N 0.839 121.243 120.400 0.008 0.000 2.002 126 K HA -0.132 4.188 4.320 0.000 0.000 0.209 126 K C 1.880 178.476 176.600 -0.007 0.000 1.048 126 K CA 1.443 57.719 56.287 -0.018 0.000 0.930 126 K CB -0.143 32.319 32.500 -0.064 0.000 0.714 126 K HN 0.016 nan 8.250 nan 0.000 0.438 127 D N 0.805 121.216 120.400 0.018 0.000 2.117 127 D HA -0.132 4.508 4.640 0.000 0.000 0.197 127 D C 1.946 178.253 176.300 0.011 0.000 0.987 127 D CA 1.117 55.126 54.000 0.015 0.000 0.829 127 D CB -0.073 40.742 40.800 0.025 0.000 0.961 127 D HN 0.074 nan 8.370 nan 0.000 0.460 128 M N 0.465 120.074 119.600 0.015 0.000 2.159 128 M HA -0.026 4.454 4.480 0.000 0.000 0.263 128 M C 2.312 178.617 176.300 0.008 0.000 1.063 128 M CA 1.012 56.322 55.300 0.017 0.000 1.110 128 M CB -1.317 31.297 32.600 0.022 0.000 1.374 128 M HN 0.033 nan 8.290 nan 0.000 0.411 129 G N 0.044 108.844 108.800 0.000 0.000 2.442 129 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 129 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 129 G C 1.561 176.457 174.900 -0.008 0.000 1.141 129 G CA 1.445 46.541 45.100 -0.006 0.000 0.763 129 G HN 0.463 nan 8.290 nan 0.000 0.554 130 V N -0.939 118.970 119.914 -0.009 0.000 2.427 130 V HA 0.045 4.165 4.120 0.000 0.000 0.248 130 V C 2.519 178.611 176.094 -0.003 0.000 1.051 130 V CA 2.284 64.578 62.300 -0.010 0.000 1.048 130 V CB -0.543 31.273 31.823 -0.012 0.000 0.666 130 V HN 0.138 nan 8.190 nan 0.000 0.456 131 K N 0.519 120.920 120.400 0.002 0.000 2.032 131 K HA 0.001 4.321 4.320 0.000 0.000 0.209 131 K C 1.825 178.428 176.600 0.005 0.000 1.048 131 K CA 2.053 58.344 56.287 0.006 0.000 0.927 131 K CB -0.759 31.749 32.500 0.013 0.000 0.712 131 K HN 0.521 nan 8.250 nan 0.000 0.441 132 I N 0.571 121.143 120.570 0.004 0.000 2.286 132 I HA -0.227 3.943 4.170 0.000 0.000 0.248 132 I C 2.057 178.174 176.117 0.000 0.000 1.115 132 I CA 1.384 62.685 61.300 0.003 0.000 1.392 132 I CB -0.722 37.280 38.000 0.003 0.000 1.065 132 I HN 0.137 nan 8.210 nan 0.000 0.418 133 A N -0.323 122.496 122.820 -0.003 0.000 1.877 133 A HA -0.270 4.050 4.320 0.000 0.000 0.216 133 A C 2.262 179.844 177.584 -0.003 0.000 1.186 133 A CA 1.722 53.756 52.037 -0.005 0.000 0.620 133 A CB -0.675 18.320 19.000 -0.008 0.000 0.822 133 A HN 0.526 nan 8.150 nan 0.000 0.443 134 Q N -0.979 118.820 119.800 -0.002 0.000 2.167 134 Q HA -0.097 4.244 4.340 0.000 0.000 0.202 134 Q C 2.360 178.361 176.000 0.002 0.000 0.970 134 Q CA 1.387 57.190 55.803 -0.000 0.000 0.855 134 Q CB -0.205 28.533 28.738 0.001 0.000 0.911 134 Q HN 0.629 nan 8.270 nan 0.000 0.438 135 S N 0.449 116.150 115.700 0.003 0.000 2.402 135 S HA -0.033 4.437 4.470 0.000 0.000 0.229 135 S C 1.824 176.425 174.600 0.002 0.000 1.021 135 S CA 0.558 58.760 58.200 0.004 0.000 0.974 135 S CB -0.028 63.176 63.200 0.005 0.000 0.800 135 S HN 0.283 nan 8.310 nan 0.000 0.484 136 L N 0.732 121.956 121.223 0.001 0.000 2.141 136 L HA -0.048 4.292 4.340 0.000 0.000 0.209 136 L C 2.613 179.483 176.870 -0.000 0.000 1.094 136 L CA 1.059 55.899 54.840 0.000 0.000 0.763 136 L CB -0.408 41.650 42.059 -0.001 0.000 0.908 136 L HN 0.298 nan 8.230 nan 0.000 0.437 137 S N -0.441 115.259 115.700 -0.000 0.000 2.357 137 S HA -0.166 4.304 4.470 0.000 0.000 0.221 137 S C 1.337 175.938 174.600 0.001 0.000 1.031 137 S CA 1.152 59.352 58.200 -0.000 0.000 0.982 137 S CB -0.292 62.907 63.200 -0.001 0.000 0.853 137 S HN 0.400 nan 8.310 nan 0.000 0.458 138 D N 1.509 121.910 120.400 0.002 0.000 2.393 138 D HA -0.081 4.560 4.640 0.000 0.000 0.220 138 D C 1.603 177.904 176.300 0.002 0.000 0.974 138 D CA 0.498 54.500 54.000 0.002 0.000 0.931 138 D CB -0.191 40.611 40.800 0.003 0.000 0.889 138 D HN 0.309 nan 8.370 nan 0.000 0.512 139 E N -0.146 120.055 120.200 0.002 0.000 2.338 139 E HA -0.100 4.250 4.350 0.000 0.000 0.197 139 E C 0.758 177.359 176.600 0.002 0.000 1.007 139 E CA 0.459 56.860 56.400 0.002 0.000 0.849 139 E CB -0.236 29.465 29.700 0.001 0.000 0.774 139 E HN 0.439 nan 8.360 nan 0.000 0.506 140 N N 0.536 119.237 118.700 0.001 0.000 2.541 140 N HA 0.097 4.837 4.740 0.000 0.000 0.297 140 N C -0.146 175.365 175.510 0.001 0.000 1.503 140 N CA -0.180 52.871 53.050 0.001 0.000 0.919 140 N CB 0.631 39.118 38.487 0.001 0.000 1.305 140 N HN -0.127 nan 8.380 nan 0.000 0.501 141 V N 0.000 119.915 119.914 0.002 0.000 2.409 141 V HA 0.000 4.120 4.120 0.000 0.000 0.244 141 V CA 0.000 62.301 62.300 0.002 0.000 1.235 141 V CB 0.000 31.825 31.823 0.003 0.000 1.184 141 V HN 0.000 nan 8.190 nan 0.000 0.556