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 3ko7_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXXLEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.408 55.300 0.180 0.000 0.988 1 M CB 0.000 32.706 32.600 0.177 0.000 1.302 2 R N 0.875 121.409 120.500 0.058 0.000 2.686 2 R HA 0.962 5.303 4.340 0.000 0.000 0.286 2 R C -1.420 174.823 176.300 -0.095 0.000 0.969 2 R CA -1.027 54.955 56.100 -0.197 0.000 0.898 2 R CB 2.594 32.660 30.300 -0.390 0.000 1.183 2 R HN 1.045 nan 8.270 nan 0.000 0.456 3 V N 2.739 122.538 119.914 -0.193 0.000 2.841 3 V HA 0.433 4.553 4.120 0.000 0.000 0.310 3 V C -1.173 174.906 176.094 -0.025 0.000 1.090 3 V CA -0.732 61.553 62.300 -0.025 0.000 0.930 3 V CB 2.437 34.281 31.823 0.035 0.000 1.014 3 V HN 0.479 nan 8.190 nan 0.000 0.425 4 V N 7.713 127.718 119.914 0.152 0.000 2.347 4 V HA 0.514 4.635 4.120 0.000 0.000 0.280 4 V C -0.067 176.170 176.094 0.239 0.000 1.021 4 V CA -0.318 62.114 62.300 0.220 0.000 0.847 4 V CB 1.427 33.397 31.823 0.246 0.000 0.990 4 V HN 0.674 nan 8.190 nan 0.000 0.444 5 I N 5.344 126.002 120.570 0.147 0.000 2.336 5 I HA 0.469 4.639 4.170 0.000 0.000 0.292 5 I C -0.058 176.123 176.117 0.107 0.000 0.991 5 I CA -0.283 61.078 61.300 0.102 0.000 1.227 5 I CB 1.402 39.432 38.000 0.051 0.000 1.366 5 I HN 0.548 nan 8.210 nan 0.000 0.466 6 Q N 5.496 125.357 119.800 0.101 0.000 2.337 6 Q HA 0.452 4.792 4.340 0.000 0.000 0.270 6 Q C -0.709 175.320 176.000 0.049 0.000 1.043 6 Q CA -0.908 54.950 55.803 0.093 0.000 0.794 6 Q CB 3.107 31.945 28.738 0.166 0.000 1.281 6 Q HN 0.472 nan 8.270 nan 0.000 0.446 7 R N 1.945 122.455 120.500 0.016 0.000 2.267 7 R HA 0.371 4.712 4.340 0.000 0.000 0.319 7 R C -0.648 175.696 176.300 0.073 0.000 1.067 7 R CA -0.201 55.904 56.100 0.008 0.000 0.936 7 R CB 0.525 30.731 30.300 -0.156 0.000 1.006 7 R HN 0.495 nan 8.270 nan 0.000 0.452 8 V N 1.696 121.684 119.914 0.123 0.000 2.680 8 V HA 0.405 4.525 4.120 0.000 0.000 0.309 8 V C 0.458 176.574 176.094 0.038 0.000 1.052 8 V CA -0.902 61.439 62.300 0.068 0.000 0.908 8 V CB 2.237 34.080 31.823 0.033 0.000 1.001 8 V HN 0.730 nan 8.190 nan 0.000 0.431 9 K N 2.318 122.721 120.400 0.005 0.000 2.243 9 K HA 0.351 4.671 4.320 0.000 0.000 0.201 9 K C 0.715 177.273 176.600 -0.071 0.000 1.051 9 K CA 1.211 57.470 56.287 -0.047 0.000 0.970 9 K CB 0.575 33.061 32.500 -0.023 0.000 0.755 9 K HN 1.092 nan 8.250 nan 0.000 0.465 10 G N -0.719 108.057 108.800 -0.040 0.000 2.623 10 G HA2 0.602 4.562 3.960 0.000 0.000 0.290 10 G HA3 0.602 4.562 3.960 0.000 0.000 0.290 10 G C -1.882 173.005 174.900 -0.022 0.000 1.437 10 G CA -0.234 44.841 45.100 -0.041 0.000 0.798 10 G HN 0.104 nan 8.290 nan 0.000 0.488 11 A N 0.086 122.891 122.820 -0.025 0.000 2.491 11 A HA 0.702 5.023 4.320 0.000 0.000 0.293 11 A C -1.205 176.369 177.584 -0.017 0.000 1.047 11 A CA -0.452 51.575 52.037 -0.017 0.000 0.735 11 A CB 0.846 19.830 19.000 -0.027 0.000 1.281 11 A HN 0.835 nan 8.150 nan 0.000 0.398 12 I N 2.684 123.249 120.570 -0.007 0.000 2.389 12 I HA 0.456 4.626 4.170 0.000 0.000 0.288 12 I C -0.474 175.643 176.117 -0.001 0.000 0.999 12 I CA -0.521 60.776 61.300 -0.005 0.000 1.129 12 I CB 1.780 39.780 38.000 0.000 0.000 1.288 12 I HN 0.650 nan 8.210 nan 0.000 0.444 13 L N 6.109 127.330 121.223 -0.003 0.000 2.296 13 L HA 0.590 4.930 4.340 0.000 0.000 0.286 13 L C -0.529 176.345 176.870 0.006 0.000 1.023 13 L CA 0.130 54.968 54.840 -0.004 0.000 0.812 13 L CB 1.234 43.288 42.059 -0.009 0.000 1.223 13 L HN 0.644 nan 8.230 nan 0.000 0.421 14 S N 3.636 119.340 115.700 0.007 0.000 2.600 14 S HA 0.784 5.254 4.470 0.000 0.000 0.300 14 S C -0.659 173.961 174.600 0.033 0.000 1.087 14 S CA -0.653 57.563 58.200 0.026 0.000 0.965 14 S CB 2.147 65.371 63.200 0.040 0.000 1.089 14 S HN 0.571 nan 8.310 nan 0.000 0.496 15 V N -0.373 119.577 119.914 0.060 0.000 3.155 15 V HA 0.709 4.829 4.120 0.000 0.000 0.313 15 V C -0.384 175.778 176.094 0.114 0.000 1.162 15 V CA -1.285 61.074 62.300 0.099 0.000 1.048 15 V CB 1.433 33.303 31.823 0.079 0.000 1.092 15 V HN 0.808 nan 8.190 nan 0.000 0.447 28 E N 2.636 122.862 120.200 0.043 0.000 2.263 28 E HA 0.623 4.974 4.350 0.000 0.000 0.268 28 E C -1.119 175.501 176.600 0.032 0.000 0.884 28 E CA -0.752 55.668 56.400 0.033 0.000 0.766 28 E CB 2.367 32.085 29.700 0.030 0.000 1.196 28 E HN 0.404 nan 8.360 nan 0.000 0.416 29 I N 4.011 124.596 120.570 0.025 0.000 2.598 29 I HA 0.024 4.194 4.170 0.000 0.000 0.284 29 I C 0.826 176.955 176.117 0.020 0.000 1.140 29 I CA 0.114 61.426 61.300 0.021 0.000 1.420 29 I CB 0.427 38.436 38.000 0.014 0.000 1.387 29 I HN 0.754 nan 8.210 nan 0.000 0.553 30 I N 1.665 122.248 120.570 0.022 0.000 4.187 30 I HA 0.338 4.508 4.170 0.000 0.000 0.326 30 I C 0.433 176.561 176.117 0.019 0.000 1.302 30 I CA 0.465 61.779 61.300 0.024 0.000 1.196 30 I CB 0.488 38.508 38.000 0.034 0.000 1.095 30 I HN 0.349 nan 8.210 nan 0.000 0.411 31 S N 0.194 115.901 115.700 0.012 0.000 2.556 31 S HA 0.617 5.087 4.470 0.000 0.000 0.271 31 S C -1.232 173.365 174.600 -0.004 0.000 1.135 31 S CA -0.639 57.564 58.200 0.004 0.000 0.858 31 S CB 2.180 65.384 63.200 0.005 0.000 1.114 31 S HN 0.403 nan 8.310 nan 0.000 0.468 32 E N 1.515 121.708 120.200 -0.011 0.000 2.354 32 E HA 0.551 4.902 4.350 0.000 0.000 0.283 32 E C -1.714 174.871 176.600 -0.026 0.000 0.938 32 E CA -0.592 55.797 56.400 -0.017 0.000 0.777 32 E CB 1.335 31.026 29.700 -0.014 0.000 1.222 32 E HN 0.689 nan 8.360 nan 0.000 0.423 33 I N 0.271 120.822 120.570 -0.033 0.000 2.892 33 I HA 0.605 4.775 4.170 0.000 0.000 0.306 33 I C 0.061 176.145 176.117 -0.055 0.000 1.078 33 I CA -0.932 60.343 61.300 -0.042 0.000 1.032 33 I CB 1.895 39.870 38.000 -0.042 0.000 1.229 33 I HN 0.268 nan 8.210 nan 0.000 0.435 34 K N 2.062 122.416 120.400 -0.076 0.000 3.844 34 K HA 0.324 4.644 4.320 0.000 0.000 0.187 34 K C 0.017 176.508 176.600 -0.181 0.000 1.145 34 K CA -0.347 55.873 56.287 -0.112 0.000 1.712 34 K CB -0.415 32.017 32.500 -0.114 0.000 2.385 34 K HN 0.633 nan 8.250 nan 0.000 0.570 35 N N 0.791 119.285 118.700 -0.343 0.000 2.479 35 N HA 0.213 4.953 4.740 0.000 0.000 0.257 35 N C 0.617 175.815 175.510 -0.519 0.000 1.232 35 N CA 0.923 53.600 53.050 -0.621 0.000 0.920 35 N CB 0.883 38.555 38.487 -1.358 0.000 1.105 35 N HN 0.622 nan 8.380 nan 0.000 0.444 36 G N 0.097 108.761 108.800 -0.226 0.000 2.288 36 G HA2 0.071 4.031 3.960 0.000 0.000 0.227 36 G HA3 0.071 4.031 3.960 0.000 0.000 0.227 36 G C -1.748 173.351 174.900 0.332 0.000 1.339 36 G CA -0.827 44.382 45.100 0.183 0.000 1.057 36 G HN 0.380 nan 8.290 nan 0.000 0.470 37 L N 0.700 122.064 121.223 0.236 0.000 2.346 37 L HA 0.727 5.068 4.340 0.000 0.000 0.276 37 L C -0.097 176.772 176.870 -0.002 0.000 1.006 37 L CA -0.815 54.102 54.840 0.129 0.000 0.817 37 L CB 2.120 44.255 42.059 0.126 0.000 1.272 37 L HN 0.618 nan 8.230 nan 0.000 0.421 38 I N 2.011 122.548 120.570 -0.056 0.000 2.336 38 I HA 0.361 4.532 4.170 0.000 0.000 0.292 38 I C -0.940 175.006 176.117 -0.284 0.000 0.991 38 I CA -0.153 61.018 61.300 -0.215 0.000 1.227 38 I CB 0.916 38.755 38.000 -0.268 0.000 1.366 38 I HN 0.649 nan 8.210 nan 0.000 0.466 39 C N 7.696 126.784 119.300 -0.353 0.000 2.321 39 C HA 0.427 4.888 4.460 0.000 0.000 0.323 39 C C -0.397 174.444 174.990 -0.247 0.000 1.191 39 C CA -0.669 58.224 59.018 -0.209 0.000 1.455 39 C CB -0.381 27.294 27.740 -0.108 0.000 2.083 39 C HN 0.538 nan 8.230 nan 0.000 0.442 40 F N 3.631 123.613 119.950 0.054 0.000 2.413 40 F HA 0.382 4.909 4.527 0.000 0.000 0.359 40 F C 0.452 176.309 175.800 0.095 0.000 1.122 40 F CA -0.253 57.784 58.000 0.062 0.000 1.160 40 F CB 0.409 39.425 39.000 0.026 0.000 1.146 40 F HN 0.373 nan 8.300 nan 0.000 0.514 41 L N 3.969 125.367 121.223 0.293 0.000 2.276 41 L HA 0.600 4.940 4.340 0.000 0.000 0.286 41 L C 0.177 177.247 176.870 0.333 0.000 1.024 41 L CA -0.390 54.632 54.840 0.303 0.000 0.826 41 L CB 0.762 43.050 42.059 0.382 0.000 1.211 41 L HN 0.724 nan 8.230 nan 0.000 0.422 42 G N 5.941 114.925 108.800 0.306 0.000 2.322 42 G HA2 0.540 4.500 3.960 0.000 0.000 0.309 42 G HA3 0.540 4.500 3.960 0.000 0.000 0.309 42 G C -0.656 174.675 174.900 0.718 0.000 1.121 42 G CA -0.446 44.937 45.100 0.471 0.000 0.886 42 G HN 0.592 nan 8.290 nan 0.000 0.447 43 I N 3.000 123.929 120.570 0.598 0.000 2.328 43 I HA 0.196 4.366 4.170 0.000 0.000 0.287 43 I C 0.503 176.551 176.117 -0.114 0.000 1.012 43 I CA -0.844 60.633 61.300 0.295 0.000 1.195 43 I CB 1.103 39.231 38.000 0.213 0.000 1.350 43 I HN 0.479 nan 8.210 nan 0.000 0.464 44 H N 6.994 125.850 119.070 -0.356 0.000 2.615 44 H HA 0.120 4.676 4.556 0.000 0.000 0.363 44 H C 0.813 175.908 175.328 -0.388 0.000 1.148 44 H CA 0.115 55.742 56.048 -0.703 0.000 1.401 44 H CB 1.454 31.049 29.762 -0.279 0.000 1.461 44 H HN 0.703 nan 8.280 nan 0.000 0.588 45 K N 2.418 122.424 120.400 -0.657 0.000 2.097 45 K HA -0.117 4.203 4.320 0.000 0.000 0.206 45 K C 0.141 176.707 176.600 -0.057 0.000 1.049 45 K CA 1.437 57.529 56.287 -0.324 0.000 0.933 45 K CB 0.142 32.431 32.500 -0.352 0.000 0.717 45 K HN 0.342 nan 8.250 nan 0.000 0.442 46 N N 1.973 120.836 118.700 0.272 0.000 2.558 46 N HA 0.114 4.854 4.740 0.000 0.000 0.281 46 N C -1.166 174.465 175.510 0.201 0.000 1.219 46 N CA -0.021 53.159 53.050 0.218 0.000 0.942 46 N CB 0.405 39.001 38.487 0.182 0.000 1.241 46 N HN 0.196 nan 8.380 nan 0.000 0.511 47 D N 0.552 121.028 120.400 0.127 0.000 2.210 47 D HA 0.178 4.818 4.640 0.000 0.000 0.249 47 D C 0.939 177.374 176.300 0.225 0.000 1.078 47 D CA 0.050 54.134 54.000 0.140 0.000 0.875 47 D CB 1.481 42.281 40.800 -0.001 0.000 1.175 47 D HN 0.231 nan 8.370 nan 0.000 0.440 48 T N -1.224 113.516 114.554 0.310 0.000 2.888 48 T HA 0.133 4.483 4.350 0.000 0.000 0.283 48 T C 1.181 176.207 174.700 0.544 0.000 1.013 48 T CA -0.821 61.500 62.100 0.368 0.000 0.938 48 T CB 0.812 69.821 68.868 0.235 0.000 1.298 48 T HN 0.552 nan 8.240 nan 0.000 0.580 49 W N 0.731 122.143 121.300 0.186 0.000 2.584 49 W HA -0.043 4.617 4.660 0.000 0.000 0.264 49 W C 1.525 178.083 176.519 0.064 0.000 1.264 49 W CA 0.494 57.876 57.345 0.061 0.000 1.306 49 W CB 0.150 29.601 29.460 -0.015 0.000 1.110 49 W HN 0.702 nan 8.180 nan 0.000 0.606 50 E N 0.727 120.982 120.200 0.091 0.000 2.058 50 E HA -0.236 4.114 4.350 0.000 0.000 0.194 50 E C 1.507 178.088 176.600 -0.030 0.000 0.997 50 E CA 1.505 57.901 56.400 -0.006 0.000 0.801 50 E CB -0.952 28.784 29.700 0.059 0.000 0.746 50 E HN 0.381 nan 8.360 nan 0.000 0.450 51 D N 1.017 121.442 120.400 0.042 0.000 2.104 51 D HA -0.122 4.518 4.640 0.000 0.000 0.194 51 D C 1.907 178.219 176.300 0.021 0.000 0.994 51 D CA 1.570 55.595 54.000 0.041 0.000 0.830 51 D CB -0.096 40.772 40.800 0.112 0.000 0.959 51 D HN 0.161 nan 8.370 nan 0.000 0.452 52 A N 1.505 124.296 122.820 -0.048 0.000 1.851 52 A HA -0.185 4.135 4.320 0.000 0.000 0.216 52 A C 2.183 179.472 177.584 -0.492 0.000 1.195 52 A CA 1.114 52.985 52.037 -0.276 0.000 0.622 52 A CB -0.802 17.837 19.000 -0.601 0.000 0.831 52 A HN 0.117 nan 8.150 nan 0.000 0.444 53 L N -1.653 119.135 121.223 -0.725 0.000 1.997 53 L HA -0.225 4.115 4.340 0.000 0.000 0.216 53 L C 2.397 179.089 176.870 -0.297 0.000 1.074 53 L CA 2.241 56.736 54.840 -0.574 0.000 0.763 53 L CB -1.881 39.877 42.059 -0.502 0.000 0.890 53 L HN 0.613 nan 8.230 nan 0.000 0.434 54 Y N -0.250 119.890 120.300 -0.267 0.000 2.139 54 Y HA -0.315 4.236 4.550 0.000 0.000 0.282 54 Y C 2.563 178.373 175.900 -0.151 0.000 1.179 54 Y CA 1.591 59.589 58.100 -0.169 0.000 1.161 54 Y CB 0.038 38.426 38.460 -0.119 0.000 0.970 54 Y HN 0.073 nan 8.280 nan 0.000 0.511 55 I N 0.045 120.636 120.570 0.035 0.000 2.163 55 I HA -0.304 3.866 4.170 0.000 0.000 0.240 55 I C 2.391 178.461 176.117 -0.079 0.000 1.081 55 I CA 1.562 62.874 61.300 0.020 0.000 1.353 55 I CB -1.305 36.742 38.000 0.079 0.000 1.054 55 I HN 0.303 nan 8.210 nan 0.000 0.407 56 I N 0.572 120.975 120.570 -0.279 0.000 2.118 56 I HA -0.339 3.831 4.170 0.000 0.000 0.241 56 I C 2.729 178.673 176.117 -0.288 0.000 1.070 56 I CA 1.483 62.450 61.300 -0.555 0.000 1.327 56 I CB -0.526 36.888 38.000 -0.977 0.000 1.034 56 I HN 0.190 nan 8.210 nan 0.000 0.405 57 R N 0.596 120.923 120.500 -0.289 0.000 2.127 57 R HA -0.160 4.180 4.340 0.000 0.000 0.238 57 R C 2.225 178.401 176.300 -0.207 0.000 1.134 57 R CA 1.068 57.021 56.100 -0.244 0.000 0.975 57 R CB -0.282 29.847 30.300 -0.285 0.000 0.865 57 R HN 0.359 nan 8.270 nan 0.000 0.447 58 K N 0.086 120.354 120.400 -0.220 0.000 2.137 58 K HA -0.000 4.320 4.320 0.000 0.000 0.202 58 K C 2.172 178.747 176.600 -0.042 0.000 1.052 58 K CA 0.777 56.968 56.287 -0.160 0.000 0.961 58 K CB -0.268 32.122 32.500 -0.183 0.000 0.741 58 K HN 0.195 nan 8.250 nan 0.000 0.452 59 C N 1.203 120.526 119.300 0.038 0.000 2.429 59 C HA -0.015 4.445 4.460 0.000 0.000 0.277 59 C C 2.755 177.812 174.990 0.112 0.000 1.262 59 C CA 0.507 59.602 59.018 0.128 0.000 1.733 59 C CB -0.899 27.026 27.740 0.308 0.000 2.010 59 C HN 0.347 nan 8.230 nan 0.000 0.483 60 L N 0.481 121.756 121.223 0.087 0.000 2.179 60 L HA -0.046 4.294 4.340 0.000 0.000 0.208 60 L C 1.760 178.603 176.870 -0.045 0.000 1.096 60 L CA 1.491 56.330 54.840 -0.002 0.000 0.779 60 L CB -0.527 41.509 42.059 -0.040 0.000 0.922 60 L HN 0.450 nan 8.230 nan 0.000 0.443 61 N N -1.314 117.362 118.700 -0.040 0.000 2.282 61 N HA 0.138 4.878 4.740 0.000 0.000 0.185 61 N C 0.146 175.650 175.510 -0.009 0.000 1.099 61 N CA -0.204 52.822 53.050 -0.040 0.000 0.878 61 N CB 0.546 38.991 38.487 -0.069 0.000 0.993 61 N HN 0.049 nan 8.380 nan 0.000 0.481 62 L N 1.898 123.122 121.223 0.001 0.000 2.499 62 L HA 0.121 4.462 4.340 0.000 0.000 0.273 62 L C 0.282 177.186 176.870 0.057 0.000 1.195 62 L CA 0.579 55.427 54.840 0.013 0.000 0.882 62 L CB 0.514 42.572 42.059 -0.001 0.000 1.133 62 L HN 0.118 nan 8.230 nan 0.000 0.483 63 R N 5.594 126.142 120.500 0.080 0.000 2.280 63 R HA 0.284 4.624 4.340 0.000 0.000 0.326 63 R C 0.205 176.603 176.300 0.163 0.000 1.080 63 R CA -0.240 55.943 56.100 0.138 0.000 1.002 63 R CB 0.512 30.890 30.300 0.131 0.000 1.136 63 R HN 0.599 nan 8.270 nan 0.000 0.509 64 L N 1.233 122.441 121.223 -0.026 0.000 2.808 64 L HA 0.337 4.677 4.340 0.000 0.000 0.246 64 L C -0.063 176.344 176.870 -0.772 0.000 1.153 64 L CA -0.234 54.413 54.840 -0.322 0.000 0.956 64 L CB 0.314 42.003 42.059 -0.616 0.000 1.270 64 L HN 0.400 nan 8.230 nan 0.000 0.528 65 W N 0.447 121.662 121.300 -0.142 0.000 2.736 65 W HA 0.347 5.007 4.660 0.000 0.000 0.335 65 W C -0.389 175.973 176.519 -0.262 0.000 1.059 65 W CA -0.935 56.275 57.345 -0.225 0.000 1.226 65 W CB 1.358 30.768 29.460 -0.084 0.000 1.416 65 W HN -0.088 nan 8.180 nan 0.000 0.505 66 N N 2.840 121.470 118.700 -0.118 0.000 2.406 66 N HA -0.065 4.676 4.740 0.000 0.000 0.269 66 N C -0.096 175.412 175.510 -0.004 0.000 1.210 66 N CA 0.200 53.181 53.050 -0.115 0.000 0.966 66 N CB -0.131 38.257 38.487 -0.164 0.000 1.293 66 N HN 0.231 nan 8.380 nan 0.000 0.491 67 N N 2.178 120.886 118.700 0.012 0.000 2.421 67 N HA -0.044 4.696 4.740 0.000 0.000 0.260 67 N C -0.822 174.688 175.510 0.000 0.000 1.173 67 N CA -0.193 52.862 53.050 0.007 0.000 0.960 67 N CB 0.025 38.516 38.487 0.007 0.000 1.273 67 N HN 0.379 nan 8.380 nan 0.000 0.497 68 D N 3.774 124.172 120.400 -0.003 0.000 3.594 68 D HA -0.297 4.343 4.640 0.000 0.000 0.197 68 D C 0.935 177.236 176.300 0.001 0.000 1.142 68 D CA 1.770 55.769 54.000 -0.002 0.000 0.988 68 D CB -0.414 40.383 40.800 -0.004 0.000 0.822 68 D HN 0.932 nan 8.370 nan 0.000 0.420 69 N N 1.719 120.419 118.700 0.001 0.000 1.910 69 N HA -0.340 4.400 4.740 0.000 0.000 0.214 69 N C -0.610 174.908 175.510 0.014 0.000 1.113 69 N CA 1.930 54.984 53.050 0.007 0.000 3.595 69 N CB -1.157 37.335 38.487 0.010 0.000 0.733 69 N HN 0.586 nan 8.380 nan 0.000 0.352 70 K N 2.867 123.277 120.400 0.017 0.000 2.351 70 K HA 0.101 4.421 4.320 0.000 0.000 0.287 70 K C 0.032 176.653 176.600 0.035 0.000 1.068 70 K CA 0.788 57.094 56.287 0.032 0.000 0.998 70 K CB 0.083 32.603 32.500 0.032 0.000 0.968 70 K HN 0.501 nan 8.250 nan 0.000 0.464 71 T N 0.069 114.661 114.554 0.064 0.000 2.884 71 T HA 0.088 4.438 4.350 0.000 0.000 0.298 71 T C -0.254 174.563 174.700 0.195 0.000 0.998 71 T CA -0.624 61.511 62.100 0.058 0.000 1.124 71 T CB 0.009 68.981 68.868 0.172 0.000 0.931 71 T HN 0.661 nan 8.240 nan 0.000 0.531 72 W N 1.879 123.192 121.300 0.023 0.000 4.599 72 W HA -0.093 4.567 4.660 0.000 0.000 0.437 72 W C 0.296 176.828 176.519 0.022 0.000 1.771 72 W CA 0.736 58.085 57.345 0.007 0.000 0.758 72 W CB -1.766 27.684 29.460 -0.018 0.000 2.910 72 W HN 0.934 nan 8.180 nan 0.000 0.944 73 D N 0.004 120.498 120.400 0.155 0.000 2.409 73 D HA 0.066 4.706 4.640 0.000 0.000 0.301 73 D C 0.537 176.898 176.300 0.102 0.000 1.095 73 D CA 0.949 55.016 54.000 0.112 0.000 0.929 73 D CB 0.547 41.389 40.800 0.070 0.000 1.623 73 D HN -0.098 nan 8.370 nan 0.000 0.506 74 K N 1.113 121.596 120.400 0.138 0.000 2.371 74 K HA 0.387 4.707 4.320 0.000 0.000 0.251 74 K C -0.178 176.594 176.600 0.287 0.000 0.934 74 K CA -0.607 55.757 56.287 0.128 0.000 0.798 74 K CB 2.101 34.620 32.500 0.031 0.000 1.204 74 K HN 0.193 nan 8.250 nan 0.000 0.427 75 N N -1.397 117.421 118.700 0.197 0.000 2.531 75 N HA 0.153 4.894 4.740 0.000 0.000 0.301 75 N C 1.151 176.810 175.510 0.249 0.000 1.310 75 N CA -0.600 52.638 53.050 0.314 0.000 0.949 75 N CB -0.196 38.369 38.487 0.131 0.000 1.111 75 N HN 0.119 nan 8.380 nan 0.000 0.565 76 V N -2.427 117.629 119.914 0.236 0.000 2.379 76 V HA -0.071 4.049 4.120 0.000 0.000 0.245 76 V C 1.911 177.887 176.094 -0.197 0.000 1.044 76 V CA 1.227 63.539 62.300 0.019 0.000 1.036 76 V CB -1.031 30.863 31.823 0.119 0.000 0.664 76 V HN 0.509 nan 8.190 nan 0.000 0.453 77 K N 0.472 120.687 120.400 -0.308 0.000 2.026 77 K HA -0.165 4.155 4.320 0.000 0.000 0.208 77 K C 2.002 178.512 176.600 -0.151 0.000 1.048 77 K CA 1.806 57.891 56.287 -0.335 0.000 0.929 77 K CB -0.511 31.762 32.500 -0.379 0.000 0.713 77 K HN 0.439 nan 8.250 nan 0.000 0.439 78 D N 1.333 121.642 120.400 -0.151 0.000 2.127 78 D HA -0.185 4.455 4.640 0.000 0.000 0.190 78 D C 1.757 177.910 176.300 -0.246 0.000 1.000 78 D CA 1.303 55.215 54.000 -0.147 0.000 0.839 78 D CB -0.298 40.438 40.800 -0.107 0.000 0.955 78 D HN 0.133 nan 8.370 nan 0.000 0.446 79 L N -0.075 120.872 121.223 -0.459 0.000 2.599 79 L HA 0.023 4.363 4.340 0.000 0.000 0.230 79 L C 0.505 177.004 176.870 -0.618 0.000 1.141 79 L CA -0.007 54.366 54.840 -0.778 0.000 0.877 79 L CB -0.378 40.691 42.059 -1.649 0.000 1.009 79 L HN 0.058 nan 8.230 nan 0.000 0.447 80 N N -1.432 117.108 118.700 -0.267 0.000 2.713 80 N HA -0.251 4.489 4.740 0.000 0.000 0.251 80 N C -0.068 175.525 175.510 0.138 0.000 1.117 80 N CA 0.619 53.675 53.050 0.009 0.000 0.770 80 N CB -0.930 37.556 38.487 -0.001 0.000 1.137 80 N HN 0.182 nan 8.380 nan 0.000 0.566 81 Y N 0.786 121.054 120.300 -0.054 0.000 2.223 81 Y HA 0.252 4.802 4.550 0.000 0.000 0.352 81 Y C 1.479 177.426 175.900 0.078 0.000 1.293 81 Y CA -0.323 57.731 58.100 -0.077 0.000 1.601 81 Y CB 0.200 38.499 38.460 -0.269 0.000 1.407 81 Y HN 0.091 nan 8.280 nan 0.000 0.639 82 E N 0.072 120.394 120.200 0.202 0.000 2.250 82 E HA 0.553 4.903 4.350 0.000 0.000 0.265 82 E C -1.509 175.167 176.600 0.127 0.000 1.033 82 E CA -0.765 55.717 56.400 0.135 0.000 0.888 82 E CB 1.147 30.866 29.700 0.032 0.000 1.151 82 E HN 0.197 nan 8.360 nan 0.000 0.412 83 L N 1.750 123.014 121.223 0.068 0.000 2.362 83 L HA 0.375 4.716 4.340 0.000 0.000 0.275 83 L C -1.134 175.675 176.870 -0.103 0.000 0.998 83 L CA -0.576 54.245 54.840 -0.031 0.000 0.820 83 L CB 1.244 43.233 42.059 -0.118 0.000 1.270 83 L HN 0.352 nan 8.230 nan 0.000 0.415 84 L N 4.694 125.844 121.223 -0.122 0.000 2.265 84 L HA 0.601 4.941 4.340 0.000 0.000 0.289 84 L C -0.829 175.925 176.870 -0.194 0.000 1.033 84 L CA -0.070 54.687 54.840 -0.138 0.000 0.814 84 L CB 0.545 42.530 42.059 -0.122 0.000 1.203 84 L HN 0.324 nan 8.230 nan 0.000 0.423 85 I N 6.535 127.013 120.570 -0.153 0.000 2.336 85 I HA 0.435 4.605 4.170 0.000 0.000 0.292 85 I C -0.333 175.834 176.117 0.082 0.000 0.991 85 I CA -0.577 60.665 61.300 -0.097 0.000 1.227 85 I CB 1.387 39.299 38.000 -0.148 0.000 1.366 85 I HN 0.258 nan 8.210 nan 0.000 0.466 86 V N 4.293 124.240 119.914 0.056 0.000 2.638 86 V HA 0.304 4.424 4.120 0.000 0.000 0.306 86 V C 0.295 176.508 176.094 0.197 0.000 1.052 86 V CA -0.750 61.606 62.300 0.094 0.000 0.885 86 V CB 1.960 33.750 31.823 -0.055 0.000 0.999 86 V HN 0.805 nan 8.190 nan 0.000 0.424 87 S N 3.642 119.403 115.700 0.102 0.000 2.455 87 S HA 0.261 4.731 4.470 0.000 0.000 0.278 87 S C -0.194 174.457 174.600 0.085 0.000 1.216 87 S CA -0.336 57.923 58.200 0.099 0.000 1.055 87 S CB 0.087 63.203 63.200 -0.139 0.000 0.939 87 S HN 0.669 nan 8.310 nan 0.000 0.494 88 Q N 4.526 124.428 119.800 0.170 0.000 2.523 88 Q HA 0.159 4.499 4.340 0.000 0.000 0.251 88 Q C 0.489 176.551 176.000 0.104 0.000 1.033 88 Q CA -0.338 55.502 55.803 0.062 0.000 0.746 88 Q CB 0.843 29.620 28.738 0.066 0.000 1.189 88 Q HN 0.930 nan 8.270 nan 0.000 0.508 89 F N 1.006 120.996 119.950 0.066 0.000 2.269 89 F HA -0.169 4.358 4.527 0.000 0.000 0.301 89 F C 1.928 177.853 175.800 0.208 0.000 1.082 89 F CA 1.476 59.561 58.000 0.142 0.000 1.360 89 F CB -0.660 38.331 39.000 -0.016 0.000 1.041 89 F HN 0.364 nan 8.300 nan 0.000 0.512 90 T N -0.846 113.248 114.554 -0.767 0.000 2.929 90 T HA -0.151 4.199 4.350 0.000 0.000 0.271 90 T C 1.887 176.609 174.700 0.036 0.000 1.085 90 T CA 1.378 63.246 62.100 -0.386 0.000 1.125 90 T CB -1.014 67.536 68.868 -0.530 0.000 0.874 90 T HN 0.535 nan 8.240 nan 0.000 0.494 91 L N -0.874 120.340 121.223 -0.014 0.000 2.187 91 L HA 0.024 4.364 4.340 0.000 0.000 0.213 91 L C 1.766 178.554 176.870 -0.136 0.000 1.100 91 L CA 1.309 56.106 54.840 -0.072 0.000 0.765 91 L CB -0.441 41.545 42.059 -0.121 0.000 0.904 91 L HN 0.290 nan 8.230 nan 0.000 0.437 92 F N -0.364 119.698 119.950 0.186 0.000 2.732 92 F HA 0.165 4.693 4.527 0.000 0.000 0.303 92 F C 1.743 177.629 175.800 0.142 0.000 1.110 92 F CA -0.376 57.730 58.000 0.177 0.000 1.355 92 F CB -0.428 38.679 39.000 0.178 0.000 1.081 92 F HN -0.095 nan 8.300 nan 0.000 0.565 93 G N 1.459 110.429 108.800 0.284 0.000 2.272 93 G HA2 -0.110 3.850 3.960 0.000 0.000 0.274 93 G HA3 -0.110 3.850 3.960 0.000 0.000 0.274 93 G C -0.073 174.770 174.900 -0.095 0.000 1.136 93 G CA -0.264 44.798 45.100 -0.063 0.000 1.098 93 G HN 0.190 nan 8.290 nan 0.000 0.425 94 N N 1.181 119.810 118.700 -0.118 0.000 2.470 94 N HA 0.234 4.974 4.740 0.000 0.000 0.268 94 N C 1.011 176.470 175.510 -0.085 0.000 1.136 94 N CA 0.181 53.205 53.050 -0.044 0.000 0.961 94 N CB 1.012 39.524 38.487 0.041 0.000 1.067 94 N HN 0.343 nan 8.380 nan 0.000 0.468 95 T N -0.397 114.123 114.554 -0.056 0.000 3.337 95 T HA 0.276 4.626 4.350 0.000 0.000 0.299 95 T C 0.831 175.510 174.700 -0.034 0.000 0.998 95 T CA -0.423 61.644 62.100 -0.056 0.000 0.948 95 T CB -0.184 68.649 68.868 -0.058 0.000 1.170 95 T HN 0.407 nan 8.240 nan 0.000 0.508 96 K N 1.509 121.897 120.400 -0.020 0.000 2.103 96 K HA 0.113 4.434 4.320 0.000 0.000 0.204 96 K C 1.933 178.526 176.600 -0.013 0.000 1.052 96 K CA 1.055 57.334 56.287 -0.012 0.000 0.945 96 K CB 0.062 32.564 32.500 0.003 0.000 0.722 96 K HN 0.277 nan 8.250 nan 0.000 0.443 97 K N -0.603 119.789 120.400 -0.014 0.000 2.323 97 K HA 0.105 4.425 4.320 0.000 0.000 0.197 97 K C 0.572 177.160 176.600 -0.020 0.000 1.043 97 K CA 0.313 56.591 56.287 -0.016 0.000 0.997 97 K CB 1.079 33.569 32.500 -0.017 0.000 0.807 97 K HN 0.192 nan 8.250 nan 0.000 0.497 98 G N -0.473 108.312 108.800 -0.025 0.000 2.441 98 G HA2 0.005 3.965 3.960 0.000 0.000 0.294 98 G HA3 0.005 3.965 3.960 0.000 0.000 0.294 98 G C -0.938 173.945 174.900 -0.028 0.000 1.393 98 G CA -0.736 44.350 45.100 -0.024 0.000 0.796 98 G HN -0.126 nan 8.290 nan 0.000 0.494 99 N N -0.489 118.198 118.700 -0.021 0.000 2.467 99 N HA -0.005 4.735 4.740 0.000 0.000 0.184 99 N C 0.449 175.949 175.510 -0.016 0.000 1.106 99 N CA 0.477 53.516 53.050 -0.019 0.000 0.892 99 N CB 0.577 39.057 38.487 -0.011 0.000 0.969 99 N HN 0.426 nan 8.380 nan 0.000 0.454 100 K N 2.613 123.002 120.400 -0.020 0.000 2.264 100 K HA 0.231 4.551 4.320 0.000 0.000 0.277 100 K C -2.487 174.071 176.600 -0.070 0.000 1.067 100 K CA -1.647 54.631 56.287 -0.015 0.000 0.900 100 K CB 1.125 33.626 32.500 0.003 0.000 1.124 100 K HN -0.119 nan 8.250 nan 0.000 0.469 101 P HA 0.059 nan 4.420 nan 0.000 0.276 101 P C -1.337 175.577 177.300 -0.645 0.000 1.230 101 P CA -0.186 62.700 63.100 -0.356 0.000 0.776 101 P CB 0.839 32.319 31.700 -0.365 0.000 0.888 102 D N 1.995 122.065 120.400 -0.550 0.000 2.248 102 D HA 0.214 4.854 4.640 0.000 0.000 0.246 102 D C -0.827 175.227 176.300 -0.411 0.000 1.027 102 D CA -0.683 53.070 54.000 -0.412 0.000 0.853 102 D CB 1.189 41.957 40.800 -0.053 0.000 1.243 102 D HN 0.198 nan 8.370 nan 0.000 0.462 103 F N 1.019 121.108 119.950 0.231 0.000 2.908 103 F HA 0.100 4.627 4.527 0.000 0.000 0.328 103 F C 1.856 177.725 175.800 0.114 0.000 1.211 103 F CA -0.755 57.375 58.000 0.216 0.000 1.291 103 F CB -0.052 39.157 39.000 0.347 0.000 0.962 103 F HN 0.481 nan 8.300 nan 0.000 0.505 104 H N -0.869 118.271 119.070 0.117 0.000 2.428 104 H HA -0.042 4.514 4.556 0.000 0.000 0.296 104 H C 1.725 177.027 175.328 -0.043 0.000 1.062 104 H CA 1.080 57.150 56.048 0.036 0.000 1.350 104 H CB -0.260 29.509 29.762 0.012 0.000 1.403 104 H HN 0.272 nan 8.280 nan 0.000 0.533 105 L N 1.787 122.591 121.223 -0.698 0.000 2.187 105 L HA 0.075 4.415 4.340 0.000 0.000 0.213 105 L C 1.537 177.975 176.870 -0.721 0.000 1.100 105 L CA 0.956 55.415 54.840 -0.634 0.000 0.765 105 L CB -1.180 40.659 42.059 -0.367 0.000 0.904 105 L HN 0.392 nan 8.230 nan 0.000 0.437 106 A N -0.100 122.495 122.820 -0.374 0.000 2.462 106 A HA 0.109 4.429 4.320 0.000 0.000 0.243 106 A C 0.633 178.035 177.584 -0.303 0.000 1.076 106 A CA -0.258 51.570 52.037 -0.349 0.000 0.773 106 A CB -0.164 18.913 19.000 0.129 0.000 1.010 106 A HN 0.206 nan 8.150 nan 0.000 0.493 107 K N 1.458 121.676 120.400 -0.304 0.000 2.448 107 K HA 0.023 4.343 4.320 0.000 0.000 0.278 107 K C 0.711 177.253 176.600 -0.097 0.000 1.009 107 K CA -0.148 56.018 56.287 -0.202 0.000 0.995 107 K CB 0.460 32.838 32.500 -0.203 0.000 0.917 107 K HN 0.818 nan 8.250 nan 0.000 0.481 108 E N 6.026 126.178 120.200 -0.079 0.000 2.414 108 E HA -0.031 4.319 4.350 0.000 0.000 0.263 108 E C -1.907 174.690 176.600 -0.004 0.000 1.000 108 E CA -1.242 55.128 56.400 -0.050 0.000 0.914 108 E CB 0.844 30.521 29.700 -0.038 0.000 0.948 108 E HN 0.426 nan 8.360 nan 0.000 0.444 109 P HA -0.208 nan 4.420 nan 0.000 0.217 109 P C 0.930 178.328 177.300 0.163 0.000 1.158 109 P CA 1.875 65.031 63.100 0.093 0.000 0.887 109 P CB 0.100 31.802 31.700 0.003 0.000 0.792 110 N N -1.060 117.683 118.700 0.072 0.000 2.142 110 N HA -0.140 4.601 4.740 0.000 0.000 0.186 110 N C 1.774 177.297 175.510 0.021 0.000 1.023 110 N CA 0.823 53.898 53.050 0.043 0.000 0.852 110 N CB -0.179 38.323 38.487 0.025 0.000 0.998 110 N HN 0.301 nan 8.380 nan 0.000 0.424 111 E N 0.752 120.971 120.200 0.032 0.000 2.106 111 E HA -0.080 4.271 4.350 0.000 0.000 0.192 111 E C 1.986 178.639 176.600 0.088 0.000 0.984 111 E CA 0.579 57.007 56.400 0.047 0.000 0.806 111 E CB 0.014 29.729 29.700 0.025 0.000 0.750 111 E HN 0.312 nan 8.360 nan 0.000 0.458 112 A N 1.161 124.036 122.820 0.091 0.000 1.933 112 A HA -0.186 4.134 4.320 0.000 0.000 0.218 112 A C 2.114 179.750 177.584 0.086 0.000 1.175 112 A CA 1.020 53.166 52.037 0.183 0.000 0.628 112 A CB -0.513 18.665 19.000 0.296 0.000 0.814 112 A HN 0.257 nan 8.150 nan 0.000 0.444 113 L N 0.339 121.365 121.223 -0.328 0.000 1.970 113 L HA -0.173 4.168 4.340 0.000 0.000 0.212 113 L C 2.238 178.978 176.870 -0.217 0.000 1.071 113 L CA 2.317 56.632 54.840 -0.876 0.000 0.751 113 L CB -0.606 40.951 42.059 -0.837 0.000 0.889 113 L HN 0.449 nan 8.230 nan 0.000 0.432 114 I N -1.570 118.962 120.570 -0.062 0.000 2.286 114 I HA -0.288 3.882 4.170 0.000 0.000 0.248 114 I C 2.359 178.538 176.117 0.104 0.000 1.115 114 I CA 1.527 62.838 61.300 0.019 0.000 1.392 114 I CB -0.678 37.334 38.000 0.021 0.000 1.065 114 I HN 0.222 nan 8.210 nan 0.000 0.418 115 F N 0.831 120.812 119.950 0.052 0.000 2.095 115 F HA -0.318 4.209 4.527 0.000 0.000 0.298 115 F C 2.634 178.573 175.800 0.232 0.000 1.104 115 F CA 1.853 59.943 58.000 0.151 0.000 1.232 115 F CB -0.438 38.670 39.000 0.179 0.000 0.987 115 F HN 0.040 nan 8.300 nan 0.000 0.475 116 Y N 1.198 121.669 120.300 0.284 0.000 2.145 116 Y HA -0.293 4.257 4.550 0.000 0.000 0.286 116 Y C 2.226 178.213 175.900 0.145 0.000 1.145 116 Y CA 2.095 60.338 58.100 0.239 0.000 1.148 116 Y CB -0.678 37.905 38.460 0.206 0.000 0.981 116 Y HN 0.014 nan 8.280 nan 0.000 0.507 117 N N 0.620 119.379 118.700 0.098 0.000 2.223 117 N HA -0.153 4.587 4.740 0.000 0.000 0.185 117 N C 1.621 177.110 175.510 -0.034 0.000 1.016 117 N CA 1.435 54.478 53.050 -0.012 0.000 0.863 117 N CB -0.307 38.199 38.487 0.031 0.000 0.983 117 N HN 0.449 nan 8.380 nan 0.000 0.429 118 K N 0.672 121.054 120.400 -0.031 0.000 2.032 118 K HA -0.022 4.299 4.320 0.000 0.000 0.209 118 K C 2.046 178.745 176.600 0.165 0.000 1.048 118 K CA 0.863 57.116 56.287 -0.056 0.000 0.927 118 K CB -0.175 32.157 32.500 -0.279 0.000 0.712 118 K HN 0.167 nan 8.250 nan 0.000 0.441 119 I N 1.089 121.754 120.570 0.159 0.000 2.226 119 I HA -0.279 3.891 4.170 0.000 0.000 0.245 119 I C 2.112 178.307 176.117 0.131 0.000 1.100 119 I CA 0.771 62.142 61.300 0.119 0.000 1.374 119 I CB -0.204 37.853 38.000 0.095 0.000 1.057 119 I HN 0.113 nan 8.210 nan 0.000 0.413 120 I N 0.628 121.202 120.570 0.008 0.000 2.179 120 I HA -0.289 3.881 4.170 0.000 0.000 0.242 120 I C 2.126 178.309 176.117 0.110 0.000 1.088 120 I CA 1.709 63.031 61.300 0.037 0.000 1.357 120 I CB -1.380 36.515 38.000 -0.174 0.000 1.051 120 I HN 0.245 nan 8.210 nan 0.000 0.409 121 D N 0.420 120.857 120.400 0.061 0.000 2.178 121 D HA -0.206 4.435 4.640 0.000 0.000 0.201 121 D C 2.140 178.495 176.300 0.091 0.000 0.980 121 D CA 1.023 55.059 54.000 0.060 0.000 0.842 121 D CB -0.045 40.768 40.800 0.021 0.000 0.948 121 D HN 0.316 nan 8.370 nan 0.000 0.472 122 E N -0.409 119.861 120.200 0.117 0.000 2.107 122 E HA -0.106 4.245 4.350 0.000 0.000 0.191 122 E C 1.740 178.342 176.600 0.004 0.000 0.982 122 E CA 0.661 57.106 56.400 0.076 0.000 0.809 122 E CB -0.338 29.423 29.700 0.102 0.000 0.756 122 E HN 0.164 nan 8.360 nan 0.000 0.459 123 F N 1.197 121.166 119.950 0.032 0.000 2.075 123 F HA -0.114 4.413 4.527 0.000 0.000 0.297 123 F C 2.166 178.016 175.800 0.083 0.000 1.113 123 F CA 1.665 59.695 58.000 0.051 0.000 1.218 123 F CB -0.384 38.636 39.000 0.033 0.000 0.984 123 F HN -0.018 nan 8.300 nan 0.000 0.472 124 K N 0.217 120.766 120.400 0.248 0.000 2.001 124 K HA -0.284 4.036 4.320 0.000 0.000 0.214 124 K C 2.166 178.826 176.600 0.100 0.000 1.050 124 K CA 2.015 58.377 56.287 0.124 0.000 0.934 124 K CB -0.415 32.126 32.500 0.069 0.000 0.718 124 K HN 0.124 nan 8.250 nan 0.000 0.443 125 K N 1.281 121.734 120.400 0.087 0.000 2.074 125 K HA -0.245 4.075 4.320 0.000 0.000 0.209 125 K C 2.079 178.724 176.600 0.076 0.000 1.048 125 K CA 1.746 58.072 56.287 0.065 0.000 0.926 125 K CB 0.013 32.547 32.500 0.057 0.000 0.713 125 K HN 0.229 nan 8.250 nan 0.000 0.444 126 Q N -1.598 118.256 119.800 0.089 0.000 2.311 126 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 126 Q C 0.960 177.068 176.000 0.179 0.000 0.954 126 Q CA 0.893 56.747 55.803 0.085 0.000 0.885 126 Q CB 0.208 28.956 28.738 0.017 0.000 0.963 126 Q HN 0.355 nan 8.270 nan 0.000 0.471 127 Y N -0.745 119.585 120.300 0.050 0.000 3.034 127 Y HA 0.363 4.914 4.550 0.000 0.000 0.139 127 Y C -0.574 175.351 175.900 0.042 0.000 0.876 127 Y CA -0.269 57.864 58.100 0.055 0.000 1.866 127 Y CB 0.944 39.461 38.460 0.096 0.000 1.273 127 Y HN -0.208 nan 8.280 nan 0.000 0.317 128 N N 1.235 119.833 118.700 -0.171 0.000 3.127 128 N HA 0.104 4.844 4.740 0.000 0.000 0.239 128 N C -0.881 174.466 175.510 -0.271 0.000 1.200 128 N CA 0.417 53.240 53.050 -0.378 0.000 0.924 128 N CB 0.822 38.783 38.487 -0.877 0.000 1.583 128 N HN 0.599 nan 8.380 nan 0.000 0.645 129 D N 1.058 121.383 120.400 -0.125 0.000 2.348 129 D HA -0.147 4.493 4.640 0.000 0.000 0.216 129 D C 0.860 177.106 176.300 -0.090 0.000 0.970 129 D CA 0.509 54.466 54.000 -0.072 0.000 0.889 129 D CB 0.345 41.125 40.800 -0.032 0.000 0.912 129 D HN 0.535 nan 8.370 nan 0.000 0.524 130 D N 0.726 121.049 120.400 -0.128 0.000 2.144 130 D HA -0.156 4.484 4.640 0.000 0.000 0.199 130 D C 1.444 177.667 176.300 -0.128 0.000 0.984 130 D CA 1.154 55.084 54.000 -0.118 0.000 0.834 130 D CB 0.146 40.867 40.800 -0.132 0.000 0.955 130 D HN -0.054 nan 8.370 nan 0.000 0.465 131 K N -0.340 119.937 120.400 -0.205 0.000 2.358 131 K HA 0.150 4.470 4.320 0.000 0.000 0.197 131 K C -0.219 176.345 176.600 -0.060 0.000 1.025 131 K CA -0.115 56.071 56.287 -0.167 0.000 1.104 131 K CB 1.361 33.634 32.500 -0.378 0.000 0.855 131 K HN 0.247 nan 8.250 nan 0.000 0.531 132 I N 2.958 123.490 120.570 -0.063 0.000 2.428 132 I HA 0.196 4.366 4.170 0.000 0.000 0.279 132 I C 0.037 176.124 176.117 -0.050 0.000 1.040 132 I CA -0.783 60.486 61.300 -0.052 0.000 1.171 132 I CB 0.861 38.847 38.000 -0.024 0.000 1.312 132 I HN -0.258 nan 8.210 nan 0.000 0.470 133 K N 6.791 127.160 120.400 -0.052 0.000 2.090 133 K HA 0.731 5.051 4.320 0.000 0.000 0.249 133 K C 0.000 176.588 176.600 -0.019 0.000 0.995 133 K CA -0.534 55.736 56.287 -0.028 0.000 0.914 133 K CB 2.269 34.755 32.500 -0.025 0.000 1.057 133 K HN 0.640 nan 8.250 nan 0.000 0.462 134 I N -3.745 116.844 120.570 0.031 0.000 3.343 134 I HA 0.693 4.863 4.170 0.000 0.000 0.315 134 I C 0.186 176.366 176.117 0.105 0.000 1.153 134 I CA -1.244 60.120 61.300 0.107 0.000 0.952 134 I CB 1.873 39.993 38.000 0.201 0.000 1.287 134 I HN 0.512 nan 8.210 nan 0.000 0.472 135 G N 0.765 109.655 108.800 0.150 0.000 2.828 135 G HA2 0.439 4.399 3.960 0.000 0.000 0.244 135 G HA3 0.439 4.399 3.960 0.000 0.000 0.244 135 G C -0.916 174.051 174.900 0.111 0.000 1.365 135 G CA -0.692 44.461 45.100 0.089 0.000 1.041 135 G HN 0.456 nan 8.290 nan 0.000 0.560 136 K N 0.747 121.188 120.400 0.069 0.000 2.263 136 K HA 0.200 4.520 4.320 0.000 0.000 0.282 136 K C 0.621 177.260 176.600 0.066 0.000 1.089 136 K CA -0.705 55.633 56.287 0.086 0.000 0.907 136 K CB 1.153 33.691 32.500 0.063 0.000 1.148 136 K HN 0.420 nan 8.250 nan 0.000 0.470 137 F N 2.742 122.665 119.950 -0.045 0.000 2.043 137 F HA -0.251 4.276 4.527 0.000 0.000 0.297 137 F C 1.720 177.471 175.800 -0.082 0.000 1.118 137 F CA 2.555 60.466 58.000 -0.149 0.000 1.202 137 F CB -0.167 38.739 39.000 -0.157 0.000 0.965 137 F HN 0.609 nan 8.300 nan 0.000 0.482 138 G N 0.149 108.895 108.800 -0.089 0.000 2.777 138 G HA2 -0.004 3.956 3.960 0.000 0.000 0.211 138 G HA3 -0.004 3.956 3.960 0.000 0.000 0.211 138 G C 0.410 175.247 174.900 -0.105 0.000 1.149 138 G CA -0.178 44.803 45.100 -0.198 0.000 0.785 138 G HN 0.340 nan 8.290 nan 0.000 0.536 139 N N -0.328 118.349 118.700 -0.038 0.000 2.493 139 N HA 0.159 4.899 4.740 0.000 0.000 0.275 139 N C -0.939 174.594 175.510 0.039 0.000 1.186 139 N CA -0.641 52.427 53.050 0.029 0.000 0.978 139 N CB 1.111 39.635 38.487 0.061 0.000 1.184 139 N HN 0.129 nan 8.380 nan 0.000 0.487 140 Y N 1.091 121.384 120.300 -0.012 0.000 2.717 140 Y HA 0.033 4.583 4.550 0.000 0.000 0.330 140 Y C -0.339 175.563 175.900 0.003 0.000 1.217 140 Y CA 0.558 58.655 58.100 -0.005 0.000 1.506 140 Y CB 0.312 38.772 38.460 -0.000 0.000 1.268 140 Y HN 0.355 nan 8.280 nan 0.000 0.561 141 M N 5.758 124.933 119.600 -0.709 0.000 2.395 141 M HA 0.243 4.723 4.480 0.000 0.000 0.307 141 M C -1.140 174.782 176.300 -0.631 0.000 1.091 141 M CA -0.701 54.325 55.300 -0.457 0.000 0.919 141 M CB 1.989 34.462 32.600 -0.211 0.000 1.662 141 M HN 0.676 nan 8.290 nan 0.000 0.440 142 N N 2.631 121.174 118.700 -0.262 0.000 2.438 142 N HA 0.660 5.400 4.740 0.000 0.000 0.282 142 N C -1.682 173.797 175.510 -0.051 0.000 1.037 142 N CA -0.292 52.694 53.050 -0.107 0.000 0.942 142 N CB 0.991 39.514 38.487 0.059 0.000 1.136 142 N HN 0.556 nan 8.380 nan 0.000 0.481 143 I N 1.779 122.335 120.570 -0.024 0.000 2.497 143 I HA 0.209 4.379 4.170 0.000 0.000 0.284 143 I C -1.047 175.088 176.117 0.030 0.000 1.060 143 I CA -0.786 60.521 61.300 0.011 0.000 1.071 143 I CB 1.745 39.769 38.000 0.039 0.000 1.216 143 I HN 0.429 nan 8.210 nan 0.000 0.442 144 D N 5.813 126.226 120.400 0.023 0.000 2.325 144 D HA 0.350 4.990 4.640 0.000 0.000 0.251 144 D C -0.550 175.766 176.300 0.026 0.000 1.196 144 D CA 0.186 54.201 54.000 0.025 0.000 0.866 144 D CB 1.605 42.415 40.800 0.018 0.000 1.101 144 D HN 0.081 nan 8.370 nan 0.000 0.476 145 V N 2.784 122.721 119.914 0.038 0.000 2.495 145 V HA 0.337 4.457 4.120 0.000 0.000 0.298 145 V C 0.202 176.315 176.094 0.031 0.000 1.031 145 V CA -0.802 61.522 62.300 0.039 0.000 0.871 145 V CB 2.085 33.952 31.823 0.074 0.000 0.988 145 V HN 0.511 nan 8.190 nan 0.000 0.432 146 T N 4.422 118.988 114.554 0.021 0.000 2.747 146 T HA 0.250 4.600 4.350 0.000 0.000 0.301 146 T C 0.169 174.885 174.700 0.026 0.000 0.952 146 T CA -0.335 61.776 62.100 0.018 0.000 0.983 146 T CB -0.302 68.569 68.868 0.005 0.000 0.930 146 T HN 0.519 nan 8.240 nan 0.000 0.494 147 N N 3.548 122.267 118.700 0.032 0.000 2.411 147 N HA 0.067 4.807 4.740 0.000 0.000 0.259 147 N C -0.504 175.026 175.510 0.033 0.000 1.103 147 N CA -0.210 52.863 53.050 0.039 0.000 0.954 147 N CB 1.123 39.635 38.487 0.042 0.000 1.085 147 N HN 0.575 nan 8.380 nan 0.000 0.485 148 D N 2.133 122.556 120.400 0.038 0.000 2.479 148 D HA 0.405 5.046 4.640 0.000 0.000 0.218 148 D C 0.966 177.275 176.300 0.015 0.000 1.131 148 D CA -0.117 53.906 54.000 0.037 0.000 0.916 148 D CB -0.148 40.698 40.800 0.077 0.000 1.022 148 D HN 0.749 nan 8.370 nan 0.000 0.515 149 G N 4.168 112.977 108.800 0.015 0.000 3.532 149 G HA2 -0.134 3.826 3.960 0.000 0.000 0.196 149 G HA3 -0.134 3.826 3.960 0.000 0.000 0.196 149 G C -1.807 173.111 174.900 0.030 0.000 2.074 149 G CA -0.179 44.929 45.100 0.013 0.000 1.323 149 G HN 0.585 nan 8.290 nan 0.000 0.439 150 P HA 0.699 nan 4.420 nan 0.000 0.274 150 P C -1.058 176.274 177.300 0.052 0.000 1.256 150 P CA -0.273 62.849 63.100 0.037 0.000 0.795 150 P CB 1.898 33.621 31.700 0.038 0.000 1.038 151 V N 0.682 120.624 119.914 0.048 0.000 2.482 151 V HA 0.331 4.452 4.120 0.000 0.000 0.295 151 V C -0.317 175.816 176.094 0.064 0.000 1.026 151 V CA -0.305 62.044 62.300 0.082 0.000 0.856 151 V CB 1.788 33.649 31.823 0.064 0.000 1.001 151 V HN 0.691 nan 8.190 nan 0.000 0.424 152 T N 6.286 120.882 114.554 0.070 0.000 2.809 152 T HA 0.626 4.976 4.350 0.000 0.000 0.284 152 T C -0.587 174.152 174.700 0.066 0.000 0.992 152 T CA -0.369 61.773 62.100 0.070 0.000 0.957 152 T CB 1.251 70.157 68.868 0.063 0.000 0.942 152 T HN 0.275 nan 8.240 nan 0.000 0.439 153 I N 3.393 124.007 120.570 0.073 0.000 2.404 153 I HA 0.371 4.541 4.170 0.000 0.000 0.293 153 I C -0.599 175.588 176.117 0.115 0.000 0.992 153 I CA -1.239 60.101 61.300 0.066 0.000 1.149 153 I CB 1.374 39.390 38.000 0.027 0.000 1.315 153 I HN 0.695 nan 8.210 nan 0.000 0.446 154 Y N 7.037 127.337 120.300 0.000 0.000 2.341 154 Y HA 0.684 5.234 4.550 0.000 0.000 0.337 154 Y C -0.752 175.151 175.900 0.005 0.000 1.014 154 Y CA -0.474 57.626 58.100 -0.000 0.000 1.111 154 Y CB 1.369 39.816 38.460 -0.021 0.000 1.194 154 Y HN 0.438 nan 8.280 nan 0.000 0.462 155 I N 5.872 126.021 120.570 -0.701 0.000 2.533 155 I HA 0.253 4.423 4.170 0.000 0.000 0.290 155 I C -1.485 174.186 176.117 -0.744 0.000 1.056 155 I CA -0.768 60.237 61.300 -0.492 0.000 1.057 155 I CB 1.946 39.854 38.000 -0.154 0.000 1.240 155 I HN 0.554 nan 8.210 nan 0.000 0.423 156 D N 3.724 123.854 120.400 -0.452 0.000 2.481 156 D HA 0.172 4.813 4.640 0.000 0.000 0.246 156 D C 0.840 177.015 176.300 -0.209 0.000 1.109 156 D CA -0.371 53.457 54.000 -0.287 0.000 0.845 156 D CB 1.870 42.653 40.800 -0.028 0.000 1.160 156 D HN 0.634 nan 8.370 nan 0.000 0.534 157 T N 0.424 114.786 114.554 -0.320 0.000 3.227 157 T HA -0.009 4.341 4.350 0.000 0.000 0.257 157 T C 0.538 175.045 174.700 -0.323 0.000 1.162 157 T CA 0.671 62.501 62.100 -0.450 0.000 1.051 157 T CB -0.568 68.001 68.868 -0.499 0.000 0.953 157 T HN 0.490 nan 8.240 nan 0.000 0.535 158 H N 0.192 119.189 119.070 -0.121 0.000 2.528 158 H HA 0.393 4.949 4.556 0.000 0.000 0.256 158 H C -0.596 174.701 175.328 -0.051 0.000 1.204 158 H CA -1.105 54.886 56.048 -0.096 0.000 0.955 158 H CB 0.397 30.105 29.762 -0.090 0.000 1.817 158 H HN 0.261 nan 8.280 nan 0.000 0.579 159 D N 0.000 120.423 120.400 0.039 0.000 6.856 159 D HA 0.000 4.640 4.640 0.000 0.000 0.175 159 D CA 0.000 54.022 54.000 0.037 0.000 0.868 159 D CB 0.000 40.824 40.800 0.039 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683