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 2zhl_1_B DATA FIRST_RESID 7 DATA SEQUENCE QAPYLSPAVP FSGTIQGGLQ DGLQITVNGT VLSSSGTRFA VNFQTGFSGN DATA SEQUENCE DIAFHFNPRF EDGGYVVCNT RQNGSWGPEE RKTHMPFQKG MPFDLCFLVQ DATA SEQUENCE SSDFKVMVNG ILFVQYFHRV PFHRVDTISV NGSVQLSYIS FQ 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.012 176.000 0.021 0.000 1.003 7 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 7 Q CB 0.000 28.592 28.738 -0.244 0.000 1.108 8 A N 4.350 127.151 122.820 -0.033 0.000 2.483 8 A HA 0.553 4.873 4.320 -0.001 0.000 0.238 8 A C -2.181 175.377 177.584 -0.045 0.000 1.070 8 A CA -0.605 51.413 52.037 -0.032 0.000 0.770 8 A CB -0.205 18.765 19.000 -0.051 0.000 1.008 8 A HN 0.530 nan 8.150 nan 0.000 0.497 9 P HA 0.204 nan 4.420 nan 0.000 0.274 9 P C -1.267 175.979 177.300 -0.090 0.000 1.237 9 P CA 0.031 63.122 63.100 -0.014 0.000 0.793 9 P CB 0.280 31.953 31.700 -0.044 0.000 0.977 10 Y N 0.464 120.878 120.300 0.190 0.000 2.383 10 Y HA 0.301 4.850 4.550 -0.001 0.000 0.344 10 Y C 0.679 176.574 175.900 -0.008 0.000 0.986 10 Y CA -0.209 57.936 58.100 0.075 0.000 1.175 10 Y CB 0.278 38.744 38.460 0.011 0.000 1.152 10 Y HN 0.059 nan 8.280 nan 0.000 0.511 11 L N 2.708 124.002 121.223 0.117 0.000 2.289 11 L HA 0.287 4.627 4.340 -0.001 0.000 0.285 11 L C 0.678 177.544 176.870 -0.005 0.000 1.049 11 L CA -0.749 54.126 54.840 0.057 0.000 0.804 11 L CB 1.198 43.276 42.059 0.031 0.000 1.195 11 L HN 0.721 nan 8.230 nan 0.000 0.428 12 S N 1.784 117.470 115.700 -0.023 0.000 3.477 12 S HA -0.105 4.364 4.470 -0.001 0.000 0.371 12 S C -2.009 172.511 174.600 -0.133 0.000 0.965 12 S CA -0.258 57.900 58.200 -0.070 0.000 1.239 12 S CB -1.600 61.575 63.200 -0.041 0.000 0.918 12 S HN 0.540 nan 8.310 nan 0.000 0.498 13 P HA 0.409 nan 4.420 nan 0.000 0.271 13 P C 0.042 177.205 177.300 -0.229 0.000 1.220 13 P CA -0.127 62.701 63.100 -0.452 0.000 0.768 13 P CB 0.623 31.593 31.700 -1.217 0.000 0.848 14 A N 3.864 126.628 122.820 -0.093 0.000 2.462 14 A HA 0.287 4.607 4.320 -0.001 0.000 0.243 14 A C 0.221 177.828 177.584 0.039 0.000 1.076 14 A CA -0.273 51.753 52.037 -0.018 0.000 0.773 14 A CB 0.026 19.035 19.000 0.014 0.000 1.010 14 A HN 0.419 nan 8.150 nan 0.000 0.493 15 V N 4.885 124.815 119.914 0.026 0.000 2.481 15 V HA 0.379 4.499 4.120 -0.001 0.000 0.286 15 V C -1.625 174.498 176.094 0.047 0.000 1.042 15 V CA -1.061 61.273 62.300 0.056 0.000 0.928 15 V CB 1.135 32.973 31.823 0.025 0.000 0.986 15 V HN 0.968 nan 8.190 nan 0.000 0.462 16 P HA 0.315 nan 4.420 nan 0.000 0.275 16 P C -1.222 176.160 177.300 0.138 0.000 1.227 16 P CA -0.188 62.962 63.100 0.082 0.000 0.781 16 P CB 0.702 32.431 31.700 0.049 0.000 0.906 17 F N 1.630 121.561 119.950 -0.032 0.000 2.495 17 F HA 0.413 4.940 4.527 -0.001 0.000 0.327 17 F C -0.449 175.329 175.800 -0.037 0.000 1.103 17 F CA -0.515 57.451 58.000 -0.058 0.000 0.949 17 F CB 1.814 40.769 39.000 -0.076 0.000 1.142 17 F HN 0.211 nan 8.300 nan 0.000 0.457 18 S N 3.127 118.471 115.700 -0.593 0.000 2.475 18 S HA 0.819 5.289 4.470 -0.001 0.000 0.298 18 S C -0.126 173.747 174.600 -1.210 0.000 1.119 18 S CA -0.620 57.156 58.200 -0.707 0.000 1.085 18 S CB 1.459 64.623 63.200 -0.060 0.000 1.028 18 S HN 0.998 nan 8.310 nan 0.000 0.489 19 G N 1.133 109.455 108.800 -0.796 0.000 2.591 19 G HA2 0.546 4.506 3.960 -0.001 0.000 0.306 19 G HA3 0.546 4.506 3.960 -0.001 0.000 0.306 19 G C -0.672 174.252 174.900 0.039 0.000 1.334 19 G CA -0.588 44.192 45.100 -0.534 0.000 0.981 19 G HN 0.543 nan 8.290 nan 0.000 0.491 20 T N 1.808 116.467 114.554 0.175 0.000 2.901 20 T HA 0.229 4.578 4.350 -0.001 0.000 0.301 20 T C 0.618 175.403 174.700 0.142 0.000 1.012 20 T CA 0.416 62.594 62.100 0.131 0.000 1.135 20 T CB 0.577 69.515 68.868 0.116 0.000 0.936 20 T HN 0.275 nan 8.240 nan 0.000 0.539 21 I N 3.654 124.253 120.570 0.049 0.000 2.287 21 I HA 0.158 4.327 4.170 -0.001 0.000 0.290 21 I C 0.772 176.827 176.117 -0.103 0.000 1.069 21 I CA -0.505 60.739 61.300 -0.093 0.000 1.237 21 I CB 0.534 38.607 38.000 0.122 0.000 1.418 21 I HN 0.502 nan 8.210 nan 0.000 0.481 22 Q N 4.606 124.289 119.800 -0.195 0.000 2.274 22 Q HA 0.182 4.522 4.340 -0.001 0.000 0.280 22 Q C 1.267 177.233 176.000 -0.057 0.000 1.047 22 Q CA 0.825 56.567 55.803 -0.101 0.000 0.907 22 Q CB 0.698 29.368 28.738 -0.113 0.000 1.171 22 Q HN 1.000 nan 8.270 nan 0.000 0.381 23 G N 2.209 111.002 108.800 -0.011 0.000 2.184 23 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.264 23 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.264 23 G C 0.537 175.470 174.900 0.056 0.000 0.975 23 G CA 0.047 45.160 45.100 0.021 0.000 0.642 23 G HN 1.345 nan 8.290 nan 0.000 0.536 24 G N -1.117 107.718 108.800 0.058 0.000 2.877 24 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.279 24 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.279 24 G C 0.073 175.074 174.900 0.169 0.000 1.431 24 G CA -0.246 44.921 45.100 0.113 0.000 0.883 24 G HN 1.264 nan 8.290 nan 0.000 0.547 25 L N 0.821 122.188 121.223 0.241 0.000 2.456 25 L HA 0.347 4.687 4.340 -0.001 0.000 0.272 25 L C 0.683 177.742 176.870 0.315 0.000 1.189 25 L CA 0.002 55.001 54.840 0.266 0.000 0.846 25 L CB 0.704 42.945 42.059 0.303 0.000 1.111 25 L HN 0.571 nan 8.230 nan 0.000 0.475 26 Q N 1.601 121.512 119.800 0.184 0.000 2.423 26 Q HA 0.231 4.571 4.340 -0.001 0.000 0.278 26 Q C -1.195 174.810 176.000 0.008 0.000 1.097 26 Q CA -0.823 55.109 55.803 0.216 0.000 0.809 26 Q CB 2.479 31.303 28.738 0.143 0.000 1.391 26 Q HN 0.449 nan 8.270 nan 0.000 0.428 27 D N 0.130 120.585 120.400 0.091 0.000 2.363 27 D HA 0.241 4.881 4.640 -0.001 0.000 0.263 27 D C 0.832 177.113 176.300 -0.032 0.000 1.258 27 D CA 1.586 55.550 54.000 -0.061 0.000 0.907 27 D CB 0.303 41.188 40.800 0.142 0.000 1.107 27 D HN 0.802 nan 8.370 nan 0.000 0.495 28 G N 3.205 111.958 108.800 -0.078 0.000 2.218 28 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 28 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 28 G C 0.298 175.204 174.900 0.011 0.000 0.994 28 G CA 0.034 45.123 45.100 -0.018 0.000 0.637 28 G HN 0.557 nan 8.290 nan 0.000 0.505 29 L N 1.588 122.817 121.223 0.010 0.000 2.485 29 L HA 0.608 4.948 4.340 -0.001 0.000 0.275 29 L C 0.431 177.364 176.870 0.106 0.000 1.207 29 L CA 0.381 55.271 54.840 0.083 0.000 0.855 29 L CB 1.064 43.192 42.059 0.116 0.000 1.114 29 L HN 0.403 nan 8.230 nan 0.000 0.485 30 Q N 3.981 123.875 119.800 0.156 0.000 2.333 30 Q HA 0.605 4.944 4.340 -0.001 0.000 0.267 30 Q C -1.680 174.457 176.000 0.228 0.000 1.012 30 Q CA -0.736 55.170 55.803 0.172 0.000 0.824 30 Q CB 1.443 30.257 28.738 0.127 0.000 1.290 30 Q HN 0.672 nan 8.270 nan 0.000 0.449 31 I N 2.572 123.307 120.570 0.275 0.000 2.447 31 I HA 0.305 4.475 4.170 -0.001 0.000 0.287 31 I C -0.454 175.818 176.117 0.259 0.000 1.023 31 I CA -0.233 61.206 61.300 0.232 0.000 1.083 31 I CB 2.281 40.530 38.000 0.416 0.000 1.245 31 I HN 0.464 nan 8.210 nan 0.000 0.434 32 T N 5.340 119.961 114.554 0.112 0.000 2.829 32 T HA 0.628 4.977 4.350 -0.001 0.000 0.282 32 T C -0.342 174.397 174.700 0.066 0.000 0.990 32 T CA -0.506 61.671 62.100 0.128 0.000 1.028 32 T CB 1.499 70.459 68.868 0.154 0.000 0.951 32 T HN 0.219 nan 8.240 nan 0.000 0.460 33 V N 4.713 124.685 119.914 0.096 0.000 2.376 33 V HA 0.449 4.569 4.120 -0.001 0.000 0.287 33 V C -0.117 175.908 176.094 -0.116 0.000 1.015 33 V CA -0.989 61.338 62.300 0.046 0.000 0.834 33 V CB 1.400 33.395 31.823 0.286 0.000 1.001 33 V HN 0.798 nan 8.190 nan 0.000 0.428 34 N N 3.568 121.953 118.700 -0.526 0.000 2.407 34 N HA 0.758 5.497 4.740 -0.001 0.000 0.277 34 N C -0.169 174.884 175.510 -0.760 0.000 0.995 34 N CA 0.281 52.880 53.050 -0.752 0.000 0.903 34 N CB 2.466 40.228 38.487 -1.209 0.000 1.218 34 N HN 0.830 nan 8.380 nan 0.000 0.487 35 G N 0.935 109.031 108.800 -1.173 0.000 2.664 35 G HA2 0.464 4.424 3.960 -0.001 0.000 0.303 35 G HA3 0.464 4.424 3.960 -0.001 0.000 0.303 35 G C -1.706 172.577 174.900 -1.028 0.000 1.243 35 G CA -0.270 44.267 45.100 -0.939 0.000 0.826 35 G HN 0.378 nan 8.290 nan 0.000 0.498 36 T N 0.044 114.289 114.554 -0.514 0.000 2.971 36 T HA 0.509 4.858 4.350 -0.001 0.000 0.304 36 T C -0.584 174.097 174.700 -0.032 0.000 1.038 36 T CA -0.320 61.658 62.100 -0.203 0.000 1.007 36 T CB 1.904 70.677 68.868 -0.159 0.000 1.055 36 T HN 0.527 nan 8.240 nan 0.000 0.451 37 V N 4.368 124.326 119.914 0.074 0.000 2.555 37 V HA 0.244 4.364 4.120 -0.001 0.000 0.286 37 V C 0.607 176.640 176.094 -0.102 0.000 1.044 37 V CA -0.602 61.659 62.300 -0.065 0.000 1.026 37 V CB 0.349 32.161 31.823 -0.019 0.000 0.981 37 V HN 0.702 nan 8.190 nan 0.000 0.480 38 L N 4.395 125.545 121.223 -0.121 0.000 2.483 38 L HA 0.101 4.441 4.340 -0.001 0.000 0.276 38 L C 1.634 178.423 176.870 -0.134 0.000 1.213 38 L CA 0.238 55.014 54.840 -0.106 0.000 0.843 38 L CB 0.896 42.906 42.059 -0.082 0.000 1.107 38 L HN 0.910 nan 8.230 nan 0.000 0.487 39 S N -0.775 114.860 115.700 -0.108 0.000 2.439 39 S HA -0.030 4.440 4.470 -0.001 0.000 0.224 39 S C 0.856 175.393 174.600 -0.104 0.000 1.029 39 S CA 0.401 58.532 58.200 -0.116 0.000 0.946 39 S CB 0.124 63.275 63.200 -0.083 0.000 0.797 39 S HN 0.701 nan 8.310 nan 0.000 0.504 40 S N 0.231 115.884 115.700 -0.079 0.000 2.665 40 S HA 0.567 5.037 4.470 -0.001 0.000 0.235 40 S C -0.114 174.458 174.600 -0.048 0.000 1.084 40 S CA -0.567 57.597 58.200 -0.060 0.000 1.151 40 S CB 0.601 63.773 63.200 -0.045 0.000 1.151 40 S HN 0.276 nan 8.310 nan 0.000 0.461 41 S N 0.723 116.390 115.700 -0.054 0.000 4.093 41 S HA 0.874 5.344 4.470 -0.001 0.000 0.213 41 S C 0.972 175.556 174.600 -0.028 0.000 1.039 41 S CA 0.126 58.304 58.200 -0.036 0.000 1.687 41 S CB 0.346 63.525 63.200 -0.035 0.000 0.882 41 S HN 0.686 nan 8.310 nan 0.000 0.701 42 G N -0.027 108.766 108.800 -0.012 0.000 2.543 42 G HA2 0.416 4.376 3.960 -0.001 0.000 0.267 42 G HA3 0.416 4.376 3.960 -0.001 0.000 0.267 42 G C 0.318 175.233 174.900 0.025 0.000 1.406 42 G CA 0.464 45.568 45.100 0.007 0.000 1.048 42 G HN 0.747 nan 8.290 nan 0.000 0.548 43 T N -2.723 111.871 114.554 0.066 0.000 3.129 43 T HA 0.419 4.769 4.350 -0.001 0.000 0.267 43 T C 0.615 175.441 174.700 0.209 0.000 1.018 43 T CA -0.273 61.922 62.100 0.158 0.000 0.903 43 T CB 0.058 68.998 68.868 0.120 0.000 1.067 43 T HN 0.367 nan 8.240 nan 0.000 0.549 44 R N 0.719 121.294 120.500 0.125 0.000 2.725 44 R HA 0.711 5.051 4.340 -0.001 0.000 0.277 44 R C -1.545 174.826 176.300 0.118 0.000 0.987 44 R CA -0.941 55.170 56.100 0.017 0.000 0.901 44 R CB 2.061 32.317 30.300 -0.074 0.000 1.207 44 R HN 0.396 nan 8.270 nan 0.000 0.463 45 F N -0.728 119.125 119.950 -0.161 0.000 2.643 45 F HA 0.931 5.458 4.527 -0.001 0.000 0.314 45 F C -1.600 174.054 175.800 -0.245 0.000 1.096 45 F CA -1.185 56.717 58.000 -0.163 0.000 0.953 45 F CB 1.861 40.773 39.000 -0.147 0.000 1.345 45 F HN 0.580 nan 8.300 nan 0.000 0.468 46 A N 1.332 124.117 122.820 -0.059 0.000 2.486 46 A HA 0.744 5.063 4.320 -0.001 0.000 0.300 46 A C -2.017 175.543 177.584 -0.040 0.000 1.048 46 A CA -0.830 51.064 52.037 -0.238 0.000 0.696 46 A CB 1.678 20.585 19.000 -0.156 0.000 1.278 46 A HN 0.875 nan 8.150 nan 0.000 0.405 47 V N 2.393 122.239 119.914 -0.114 0.000 2.384 47 V HA 0.375 4.495 4.120 -0.001 0.000 0.287 47 V C -0.270 175.610 176.094 -0.357 0.000 1.020 47 V CA -0.542 61.650 62.300 -0.180 0.000 0.850 47 V CB 1.259 33.005 31.823 -0.129 0.000 0.987 47 V HN 0.919 nan 8.190 nan 0.000 0.436 48 N N 3.856 122.344 118.700 -0.353 0.000 2.342 48 N HA 0.635 5.374 4.740 -0.001 0.000 0.293 48 N C -1.464 173.772 175.510 -0.457 0.000 1.026 48 N CA -0.524 52.378 53.050 -0.246 0.000 0.857 48 N CB 1.904 40.381 38.487 -0.017 0.000 1.256 48 N HN 0.501 nan 8.380 nan 0.000 0.484 49 F N 2.192 122.071 119.950 -0.118 0.000 2.361 49 F HA 0.314 4.841 4.527 -0.000 0.000 0.364 49 F C 0.489 176.330 175.800 0.069 0.000 1.117 49 F CA -0.501 57.494 58.000 -0.009 0.000 1.071 49 F CB 0.994 40.008 39.000 0.023 0.000 1.188 49 F HN 0.384 nan 8.300 nan 0.000 0.464 50 Q N 0.641 120.531 119.800 0.149 0.000 2.605 50 Q HA 0.641 4.980 4.340 -0.001 0.000 0.296 50 Q C -1.451 174.563 176.000 0.023 0.000 1.056 50 Q CA -1.174 54.674 55.803 0.076 0.000 0.778 50 Q CB 2.117 30.859 28.738 0.006 0.000 1.497 50 Q HN 0.324 nan 8.270 nan 0.000 0.443 51 T N 1.278 115.820 114.554 -0.019 0.000 2.770 51 T HA 0.603 4.952 4.350 -0.001 0.000 0.297 51 T C 0.205 174.828 174.700 -0.129 0.000 0.997 51 T CA 0.534 62.596 62.100 -0.064 0.000 0.949 51 T CB 0.508 69.349 68.868 -0.046 0.000 0.941 51 T HN 1.008 nan 8.240 nan 0.000 0.457 52 G N 2.520 111.177 108.800 -0.238 0.000 2.697 52 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.240 52 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.240 52 G C -0.006 174.649 174.900 -0.409 0.000 1.346 52 G CA -0.308 44.566 45.100 -0.377 0.000 0.887 52 G HN 0.583 nan 8.290 nan 0.000 0.569 53 F N 1.437 121.362 119.950 -0.042 0.000 2.695 53 F HA 0.223 4.750 4.527 -0.000 0.000 0.303 53 F C 2.703 178.473 175.800 -0.050 0.000 1.091 53 F CA 1.024 58.990 58.000 -0.057 0.000 1.300 53 F CB 0.328 39.289 39.000 -0.065 0.000 1.071 53 F HN 0.564 nan 8.300 nan 0.000 0.578 54 S N -0.163 115.584 115.700 0.078 0.000 2.382 54 S HA 0.032 4.501 4.470 -0.001 0.000 0.228 54 S C 2.171 176.778 174.600 0.010 0.000 1.027 54 S CA 1.050 59.271 58.200 0.035 0.000 0.991 54 S CB -0.813 62.386 63.200 -0.002 0.000 0.823 54 S HN 0.556 nan 8.310 nan 0.000 0.469 55 G N 1.485 110.280 108.800 -0.007 0.000 2.184 55 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.264 55 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.264 55 G C 0.712 175.551 174.900 -0.102 0.000 0.975 55 G CA 0.423 45.504 45.100 -0.032 0.000 0.642 55 G HN 0.522 nan 8.290 nan 0.000 0.536 56 N N 0.712 119.350 118.700 -0.104 0.000 2.415 56 N HA 0.090 4.830 4.740 -0.001 0.000 0.176 56 N C -0.195 175.203 175.510 -0.186 0.000 1.042 56 N CA 0.757 53.711 53.050 -0.159 0.000 0.902 56 N CB 0.278 38.700 38.487 -0.109 0.000 0.986 56 N HN 0.463 nan 8.380 nan 0.000 0.447 57 D N 0.941 121.264 120.400 -0.127 0.000 2.438 57 D HA 0.308 4.948 4.640 -0.001 0.000 0.257 57 D C -0.314 175.953 176.300 -0.055 0.000 1.148 57 D CA -0.117 53.825 54.000 -0.096 0.000 0.902 57 D CB 1.313 42.078 40.800 -0.058 0.000 1.062 57 D HN 0.031 nan 8.370 nan 0.000 0.518 58 I N 1.690 122.217 120.570 -0.071 0.000 2.354 58 I HA 0.225 4.395 4.170 -0.001 0.000 0.286 58 I C 1.382 177.601 176.117 0.169 0.000 1.007 58 I CA -0.480 60.845 61.300 0.042 0.000 1.167 58 I CB 1.957 39.970 38.000 0.021 0.000 1.320 58 I HN 0.260 nan 8.210 nan 0.000 0.458 59 A N 6.715 129.693 122.820 0.264 0.000 1.969 59 A HA -0.018 4.302 4.320 -0.001 0.000 0.218 59 A C 0.509 178.420 177.584 0.544 0.000 1.169 59 A CA 1.452 53.725 52.037 0.393 0.000 0.635 59 A CB 0.157 19.432 19.000 0.459 0.000 0.810 59 A HN 0.540 nan 8.150 nan 0.000 0.445 60 F N -0.414 119.666 119.950 0.215 0.000 2.653 60 F HA 0.488 5.014 4.527 -0.000 0.000 0.327 60 F C -1.244 174.590 175.800 0.058 0.000 1.195 60 F CA -1.939 56.050 58.000 -0.019 0.000 0.993 60 F CB 0.806 39.525 39.000 -0.469 0.000 1.259 60 F HN 0.216 nan 8.300 nan 0.000 0.478 61 H N 6.429 125.510 119.070 0.017 0.000 2.511 61 H HA 0.504 5.060 4.556 -0.001 0.000 0.328 61 H C -1.941 173.188 175.328 -0.332 0.000 1.044 61 H CA -0.640 55.345 56.048 -0.105 0.000 1.212 61 H CB 1.031 30.921 29.762 0.213 0.000 1.428 61 H HN 0.473 nan 8.280 nan 0.000 0.483 62 F N 5.770 125.185 119.950 -0.891 0.000 2.403 62 F HA 0.351 4.877 4.527 -0.001 0.000 0.355 62 F C -1.110 174.219 175.800 -0.786 0.000 1.119 62 F CA -0.750 56.795 58.000 -0.758 0.000 1.007 62 F CB 0.803 39.414 39.000 -0.648 0.000 1.194 62 F HN 0.638 nan 8.300 nan 0.000 0.443 63 N N 7.676 125.664 118.700 -1.188 0.000 2.690 63 N HA 0.439 5.178 4.740 -0.001 0.000 0.255 63 N C -3.192 171.690 175.510 -1.047 0.000 1.195 63 N CA -2.246 50.156 53.050 -1.079 0.000 0.790 63 N CB 1.402 39.308 38.487 -0.968 0.000 1.216 63 N HN 0.125 nan 8.380 nan 0.000 0.528 64 P HA 0.196 nan 4.420 nan 0.000 0.271 64 P C -0.874 175.870 177.300 -0.926 0.000 1.216 64 P CA 0.177 62.608 63.100 -1.115 0.000 0.771 64 P CB 0.555 31.451 31.700 -1.341 0.000 0.864 65 R N 2.826 122.772 120.500 -0.924 0.000 2.483 65 R HA 0.353 4.692 4.340 -0.001 0.000 0.303 65 R C -0.666 175.238 176.300 -0.659 0.000 0.987 65 R CA -0.519 55.133 56.100 -0.748 0.000 0.881 65 R CB 0.876 30.594 30.300 -0.970 0.000 1.177 65 R HN 0.395 nan 8.270 nan 0.000 0.451 66 F N 2.458 122.288 119.950 -0.199 0.000 2.669 66 F HA 0.208 4.735 4.527 -0.000 0.000 0.353 66 F C 0.258 176.031 175.800 -0.044 0.000 1.192 66 F CA 0.078 58.028 58.000 -0.083 0.000 1.317 66 F CB 0.131 39.109 39.000 -0.036 0.000 1.652 66 F HN 0.313 nan 8.300 nan 0.000 0.608 67 E N -0.428 119.804 120.200 0.054 0.000 2.383 67 E HA 0.237 4.587 4.350 -0.001 0.000 0.275 67 E C -0.625 176.099 176.600 0.208 0.000 0.918 67 E CA -0.957 55.514 56.400 0.119 0.000 0.764 67 E CB 1.531 31.292 29.700 0.101 0.000 1.252 67 E HN 0.112 nan 8.360 nan 0.000 0.449 68 D N 0.893 121.388 120.400 0.158 0.000 2.837 68 D HA -0.215 4.425 4.640 -0.001 0.000 0.230 68 D C 0.769 177.138 176.300 0.114 0.000 1.152 68 D CA 1.786 55.859 54.000 0.122 0.000 0.736 68 D CB -1.140 39.723 40.800 0.105 0.000 1.084 68 D HN 0.963 nan 8.370 nan 0.000 0.429 69 G N -1.278 107.592 108.800 0.117 0.000 2.194 69 G HA2 0.154 4.113 3.960 -0.001 0.000 0.236 69 G HA3 0.154 4.113 3.960 -0.001 0.000 0.236 69 G C 0.636 175.608 174.900 0.119 0.000 0.987 69 G CA 0.653 45.814 45.100 0.103 0.000 0.635 69 G HN 1.593 nan 8.290 nan 0.000 0.520 70 G N -1.022 107.864 108.800 0.142 0.000 3.338 70 G HA2 0.535 4.494 3.960 -0.001 0.000 0.686 70 G HA3 0.535 4.494 3.960 -0.001 0.000 0.686 70 G C -0.479 174.492 174.900 0.119 0.000 1.053 70 G CA 0.158 45.279 45.100 0.035 0.000 0.852 70 G HN 2.215 nan 8.290 nan 0.000 0.545 71 Y N -1.428 118.767 120.300 -0.175 0.000 2.656 71 Y HA 0.781 5.330 4.550 -0.001 0.000 0.334 71 Y C -0.735 175.026 175.900 -0.231 0.000 1.179 71 Y CA -1.694 56.323 58.100 -0.139 0.000 1.050 71 Y CB 1.161 39.565 38.460 -0.094 0.000 1.308 71 Y HN 0.769 nan 8.280 nan 0.000 0.456 72 V N 2.540 122.400 119.914 -0.090 0.000 2.495 72 V HA 0.570 4.689 4.120 -0.001 0.000 0.298 72 V C -0.684 175.298 176.094 -0.187 0.000 1.031 72 V CA -0.904 61.208 62.300 -0.315 0.000 0.871 72 V CB 1.577 33.269 31.823 -0.218 0.000 0.988 72 V HN 0.713 nan 8.190 nan 0.000 0.432 73 V N 3.509 123.222 119.914 -0.334 0.000 2.427 73 V HA 0.411 4.531 4.120 -0.001 0.000 0.286 73 V C -0.140 175.824 176.094 -0.217 0.000 1.034 73 V CA -0.309 61.888 62.300 -0.171 0.000 0.893 73 V CB 1.526 33.254 31.823 -0.158 0.000 0.982 73 V HN 1.006 nan 8.190 nan 0.000 0.452 74 C N 5.083 124.371 119.300 -0.020 0.000 2.417 74 C HA 0.782 5.242 4.460 -0.001 0.000 0.324 74 C C 0.213 175.306 174.990 0.171 0.000 1.240 74 C CA -0.528 58.519 59.018 0.048 0.000 1.632 74 C CB 1.083 28.942 27.740 0.199 0.000 2.241 74 C HN 0.961 nan 8.230 nan 0.000 0.499 75 N N -0.007 118.809 118.700 0.193 0.000 3.106 75 N HA 0.561 5.300 4.740 -0.001 0.000 0.253 75 N C -1.597 174.258 175.510 0.575 0.000 1.506 75 N CA -0.208 53.104 53.050 0.437 0.000 0.876 75 N CB 2.213 40.913 38.487 0.356 0.000 1.452 75 N HN 0.600 nan 8.380 nan 0.000 0.542 76 T N 0.763 115.699 114.554 0.637 0.000 2.886 76 T HA 0.483 4.833 4.350 -0.001 0.000 0.292 76 T C -0.725 174.132 174.700 0.263 0.000 1.012 76 T CA -0.524 61.864 62.100 0.479 0.000 0.982 76 T CB 1.575 70.712 68.868 0.447 0.000 1.018 76 T HN 0.363 nan 8.240 nan 0.000 0.451 77 R N 2.127 122.554 120.500 -0.122 0.000 2.445 77 R HA 0.496 4.836 4.340 -0.001 0.000 0.308 77 R C -1.067 175.072 176.300 -0.268 0.000 0.961 77 R CA -0.553 55.199 56.100 -0.580 0.000 0.862 77 R CB 0.960 30.474 30.300 -1.311 0.000 1.144 77 R HN 0.622 nan 8.270 nan 0.000 0.447 78 Q N 2.877 122.552 119.800 -0.210 0.000 2.292 78 Q HA 0.255 4.595 4.340 -0.001 0.000 0.270 78 Q C -0.714 175.214 176.000 -0.120 0.000 1.024 78 Q CA -0.833 54.905 55.803 -0.108 0.000 0.768 78 Q CB 2.000 30.719 28.738 -0.032 0.000 1.250 78 Q HN 0.738 nan 8.270 nan 0.000 0.447 79 N N 1.322 119.959 118.700 -0.105 0.000 2.714 79 N HA -0.257 4.482 4.740 -0.001 0.000 0.250 79 N C 0.592 176.032 175.510 -0.116 0.000 1.117 79 N CA 1.311 54.308 53.050 -0.088 0.000 0.719 79 N CB -1.239 37.214 38.487 -0.056 0.000 1.081 79 N HN 1.146 nan 8.380 nan 0.000 0.557 80 G N -1.958 106.731 108.800 -0.186 0.000 2.176 80 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.253 80 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.253 80 G C -0.053 174.678 174.900 -0.281 0.000 0.979 80 G CA 0.495 45.461 45.100 -0.225 0.000 0.641 80 G HN 0.549 nan 8.290 nan 0.000 0.530 81 S N 0.032 115.582 115.700 -0.249 0.000 2.437 81 S HA 0.582 5.052 4.470 -0.001 0.000 0.305 81 S C -0.264 174.207 174.600 -0.215 0.000 1.109 81 S CA -0.598 57.499 58.200 -0.171 0.000 1.099 81 S CB 0.805 63.975 63.200 -0.050 0.000 1.004 81 S HN 0.348 nan 8.310 nan 0.000 0.475 82 W N 1.985 123.291 121.300 0.010 0.000 2.238 82 W HA 0.501 5.161 4.660 -0.001 0.000 0.321 82 W C 1.095 177.643 176.519 0.049 0.000 1.293 82 W CA -0.348 57.010 57.345 0.021 0.000 1.204 82 W CB 0.449 29.909 29.460 0.001 0.000 1.167 82 W HN 0.838 nan 8.180 nan 0.000 0.553 83 G N 2.847 111.866 108.800 0.365 0.000 2.508 83 G HA2 0.453 4.413 3.960 -0.001 0.000 0.278 83 G HA3 0.453 4.413 3.960 -0.001 0.000 0.278 83 G C -2.444 172.598 174.900 0.237 0.000 1.389 83 G CA -1.174 44.078 45.100 0.254 0.000 1.050 83 G HN 0.241 nan 8.290 nan 0.000 0.522 84 P HA 0.199 nan 4.420 nan 0.000 0.276 84 P C -0.496 176.909 177.300 0.175 0.000 1.235 84 P CA 0.014 63.202 63.100 0.147 0.000 0.772 84 P CB 1.096 32.864 31.700 0.113 0.000 0.871 85 E N 1.935 122.215 120.200 0.133 0.000 2.354 85 E HA 0.122 4.472 4.350 -0.001 0.000 0.269 85 E C -0.178 176.504 176.600 0.136 0.000 1.036 85 E CA -0.199 56.281 56.400 0.133 0.000 0.876 85 E CB 0.651 30.389 29.700 0.063 0.000 1.009 85 E HN 0.423 nan 8.360 nan 0.000 0.416 86 E N 2.786 123.095 120.200 0.181 0.000 2.133 86 E HA 0.293 4.643 4.350 -0.001 0.000 0.274 86 E C -0.603 176.060 176.600 0.105 0.000 0.930 86 E CA -0.392 56.099 56.400 0.151 0.000 0.770 86 E CB 1.388 31.224 29.700 0.225 0.000 1.104 86 E HN 0.170 nan 8.360 nan 0.000 0.403 87 R N 2.172 122.712 120.500 0.066 0.000 2.562 87 R HA 0.412 4.751 4.340 -0.001 0.000 0.298 87 R C -0.565 175.763 176.300 0.047 0.000 0.961 87 R CA -1.077 55.065 56.100 0.069 0.000 0.881 87 R CB 1.438 31.763 30.300 0.042 0.000 1.159 87 R HN 0.109 nan 8.270 nan 0.000 0.450 88 K N 0.769 121.207 120.400 0.064 0.000 2.270 88 K HA 0.211 4.531 4.320 -0.001 0.000 0.255 88 K C 0.379 177.065 176.600 0.144 0.000 0.936 88 K CA -0.580 55.746 56.287 0.065 0.000 0.809 88 K CB 1.665 34.156 32.500 -0.015 0.000 1.131 88 K HN 0.644 nan 8.250 nan 0.000 0.427 89 T N -0.343 114.290 114.554 0.132 0.000 3.100 89 T HA 0.035 4.385 4.350 -0.001 0.000 0.253 89 T C 0.602 175.427 174.700 0.208 0.000 1.118 89 T CA 0.213 62.402 62.100 0.148 0.000 1.058 89 T CB -0.483 68.430 68.868 0.074 0.000 0.953 89 T HN 0.636 nan 8.240 nan 0.000 0.515 90 H N 1.050 120.205 119.070 0.141 0.000 2.878 90 H HA 0.411 4.966 4.556 -0.001 0.000 0.290 90 H C -0.604 174.836 175.328 0.187 0.000 1.065 90 H CA -0.855 55.297 56.048 0.173 0.000 1.477 90 H CB 0.433 30.343 29.762 0.246 0.000 1.484 90 H HN 0.135 nan 8.280 nan 0.000 0.504 91 M N 9.583 129.216 119.600 0.055 0.000 2.036 91 M HA 0.264 4.743 4.480 -0.001 0.000 0.337 91 M C -2.335 173.775 176.300 -0.317 0.000 1.012 91 M CA -2.538 52.659 55.300 -0.172 0.000 0.962 91 M CB 1.234 33.780 32.600 -0.090 0.000 1.423 91 M HN 0.427 nan 8.290 nan 0.000 0.405 92 P HA 0.183 nan 4.420 nan 0.000 0.261 92 P C -0.922 175.895 177.300 -0.805 0.000 1.352 92 P CA 0.307 62.893 63.100 -0.856 0.000 0.891 92 P CB -0.151 30.694 31.700 -1.425 0.000 1.383 93 F N -0.121 119.737 119.950 -0.153 0.000 2.575 93 F HA 0.643 5.169 4.527 -0.001 0.000 0.330 93 F C 0.579 176.536 175.800 0.262 0.000 1.056 93 F CA -0.881 57.162 58.000 0.072 0.000 0.964 93 F CB 1.558 40.650 39.000 0.153 0.000 1.258 93 F HN -0.292 nan 8.300 nan 0.000 0.484 94 Q N 1.163 121.243 119.800 0.467 0.000 2.315 94 Q HA 0.323 4.662 4.340 -0.001 0.000 0.273 94 Q C -1.413 174.614 176.000 0.044 0.000 1.053 94 Q CA -0.970 54.999 55.803 0.275 0.000 0.817 94 Q CB 1.964 30.789 28.738 0.145 0.000 1.326 94 Q HN 0.552 nan 8.270 nan 0.000 0.423 95 K N 1.045 121.275 120.400 -0.284 0.000 2.489 95 K HA 0.157 4.477 4.320 -0.001 0.000 0.278 95 K C 0.755 177.264 176.600 -0.151 0.000 1.000 95 K CA 1.426 57.483 56.287 -0.384 0.000 1.012 95 K CB 0.247 32.472 32.500 -0.459 0.000 0.903 95 K HN 0.940 nan 8.250 nan 0.000 0.485 96 G N 2.058 110.786 108.800 -0.119 0.000 2.179 96 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.260 96 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.260 96 G C 0.004 174.888 174.900 -0.027 0.000 0.977 96 G CA -0.066 44.993 45.100 -0.067 0.000 0.641 96 G HN 0.406 nan 8.290 nan 0.000 0.533 97 M N 1.370 120.980 119.600 0.017 0.000 2.508 97 M HA 0.435 4.915 4.480 -0.001 0.000 0.327 97 M C -2.315 174.039 176.300 0.091 0.000 1.160 97 M CA -2.573 52.758 55.300 0.051 0.000 0.980 97 M CB 1.362 34.010 32.600 0.080 0.000 1.693 97 M HN -0.028 nan 8.290 nan 0.000 0.452 98 P HA 0.394 nan 4.420 nan 0.000 0.274 98 P C -1.327 176.021 177.300 0.080 0.000 1.237 98 P CA -0.028 63.039 63.100 -0.056 0.000 0.793 98 P CB 0.406 32.043 31.700 -0.106 0.000 0.977 99 F N -1.574 118.385 119.950 0.016 0.000 2.626 99 F HA 0.665 5.191 4.527 -0.001 0.000 0.311 99 F C -1.422 174.380 175.800 0.003 0.000 1.088 99 F CA -1.430 56.609 58.000 0.065 0.000 0.949 99 F CB 1.336 40.511 39.000 0.292 0.000 1.322 99 F HN 0.136 nan 8.300 nan 0.000 0.461 100 D N 1.892 122.415 120.400 0.206 0.000 2.481 100 D HA 0.523 5.163 4.640 -0.001 0.000 0.246 100 D C -1.949 174.475 176.300 0.207 0.000 1.109 100 D CA -0.290 53.772 54.000 0.103 0.000 0.845 100 D CB 1.671 42.478 40.800 0.012 0.000 1.160 100 D HN 0.692 nan 8.370 nan 0.000 0.534 101 L N 5.026 126.396 121.223 0.245 0.000 2.313 101 L HA 0.577 4.917 4.340 -0.001 0.000 0.283 101 L C -1.597 175.230 176.870 -0.071 0.000 1.013 101 L CA -0.869 54.015 54.840 0.073 0.000 0.816 101 L CB 1.289 43.485 42.059 0.228 0.000 1.236 101 L HN 0.645 nan 8.230 nan 0.000 0.419 102 C N 5.532 124.689 119.300 -0.238 0.000 2.396 102 C HA 0.654 5.114 4.460 -0.001 0.000 0.321 102 C C -0.810 174.018 174.990 -0.270 0.000 1.233 102 C CA -0.749 58.200 59.018 -0.115 0.000 1.440 102 C CB -0.054 27.676 27.740 -0.016 0.000 2.110 102 C HN 0.664 nan 8.230 nan 0.000 0.473 103 F N 5.847 125.864 119.950 0.112 0.000 2.427 103 F HA 0.605 5.131 4.527 -0.001 0.000 0.346 103 F C -0.019 175.852 175.800 0.119 0.000 1.120 103 F CA -0.674 57.407 58.000 0.136 0.000 1.033 103 F CB 1.390 40.494 39.000 0.173 0.000 1.126 103 F HN 0.367 nan 8.300 nan 0.000 0.462 104 L N 5.076 126.440 121.223 0.236 0.000 2.305 104 L HA 0.629 4.968 4.340 -0.001 0.000 0.284 104 L C -0.935 175.957 176.870 0.037 0.000 1.013 104 L CA -0.668 54.241 54.840 0.115 0.000 0.819 104 L CB 1.371 43.462 42.059 0.054 0.000 1.227 104 L HN 0.344 nan 8.230 nan 0.000 0.417 105 V N 5.950 125.806 119.914 -0.098 0.000 2.455 105 V HA 0.393 4.513 4.120 -0.001 0.000 0.273 105 V C 0.248 176.129 176.094 -0.355 0.000 1.045 105 V CA -0.327 61.722 62.300 -0.419 0.000 0.976 105 V CB 0.653 32.111 31.823 -0.610 0.000 0.993 105 V HN 0.839 nan 8.190 nan 0.000 0.475 106 Q N 2.248 121.858 119.800 -0.318 0.000 2.495 106 Q HA 0.375 4.715 4.340 -0.001 0.000 0.283 106 Q C 1.164 177.151 176.000 -0.023 0.000 1.097 106 Q CA -0.259 55.458 55.803 -0.144 0.000 0.836 106 Q CB 1.904 30.597 28.738 -0.075 0.000 1.426 106 Q HN 0.771 nan 8.270 nan 0.000 0.459 107 S N -0.535 115.215 115.700 0.083 0.000 2.382 107 S HA -0.170 4.300 4.470 -0.001 0.000 0.228 107 S C 1.699 176.504 174.600 0.342 0.000 1.027 107 S CA 1.708 60.044 58.200 0.226 0.000 0.991 107 S CB -0.269 63.023 63.200 0.153 0.000 0.823 107 S HN 0.646 nan 8.310 nan 0.000 0.469 108 S N 1.161 117.019 115.700 0.263 0.000 2.512 108 S HA 0.251 4.721 4.470 -0.001 0.000 0.216 108 S C -0.080 174.633 174.600 0.189 0.000 1.006 108 S CA 0.026 58.414 58.200 0.314 0.000 0.915 108 S CB -0.174 63.166 63.200 0.234 0.000 0.824 108 S HN 0.727 nan 8.310 nan 0.000 0.497 109 D N -0.308 120.000 120.400 -0.153 0.000 2.615 109 D HA 0.422 5.062 4.640 -0.001 0.000 0.267 109 D C -1.251 174.670 176.300 -0.631 0.000 1.236 109 D CA -0.884 52.768 54.000 -0.580 0.000 0.839 109 D CB -0.091 40.469 40.800 -0.400 0.000 1.380 109 D HN 0.071 nan 8.370 nan 0.000 0.433 110 F N 0.076 119.714 119.950 -0.520 0.000 2.384 110 F HA 0.407 4.934 4.527 -0.000 0.000 0.338 110 F C 1.090 176.796 175.800 -0.157 0.000 1.103 110 F CA -0.361 57.502 58.000 -0.228 0.000 1.157 110 F CB 1.155 40.056 39.000 -0.165 0.000 1.167 110 F HN -0.202 nan 8.300 nan 0.000 0.529 111 K N 2.349 122.817 120.400 0.114 0.000 2.182 111 K HA 0.599 4.918 4.320 -0.001 0.000 0.262 111 K C -1.112 175.540 176.600 0.087 0.000 0.957 111 K CA -0.635 55.686 56.287 0.058 0.000 0.842 111 K CB 2.200 34.705 32.500 0.009 0.000 1.099 111 K HN 0.329 nan 8.250 nan 0.000 0.438 112 V N 4.627 124.559 119.914 0.029 0.000 2.444 112 V HA 0.375 4.495 4.120 -0.001 0.000 0.294 112 V C -0.358 175.695 176.094 -0.069 0.000 1.022 112 V CA -0.888 61.333 62.300 -0.132 0.000 0.850 112 V CB 1.505 33.240 31.823 -0.146 0.000 0.992 112 V HN 0.613 nan 8.190 nan 0.000 0.426 113 M N 5.084 124.601 119.600 -0.139 0.000 2.300 113 M HA 0.619 5.098 4.480 -0.001 0.000 0.348 113 M C -0.679 175.556 176.300 -0.108 0.000 1.151 113 M CA -0.860 54.406 55.300 -0.058 0.000 1.046 113 M CB 1.510 34.086 32.600 -0.040 0.000 1.647 113 M HN 0.290 nan 8.290 nan 0.000 0.451 114 V N 4.050 123.912 119.914 -0.087 0.000 2.407 114 V HA 0.339 4.458 4.120 -0.001 0.000 0.291 114 V C 0.087 176.109 176.094 -0.120 0.000 1.018 114 V CA -0.697 61.495 62.300 -0.179 0.000 0.842 114 V CB 1.355 32.877 31.823 -0.501 0.000 0.996 114 V HN 0.958 nan 8.190 nan 0.000 0.426 115 N N 4.115 122.785 118.700 -0.050 0.000 2.740 115 N HA -0.204 4.535 4.740 -0.001 0.000 0.248 115 N C 1.146 176.646 175.510 -0.016 0.000 1.062 115 N CA 1.460 54.497 53.050 -0.022 0.000 0.704 115 N CB -1.096 37.367 38.487 -0.041 0.000 0.968 115 N HN 1.548 nan 8.380 nan 0.000 0.547 116 G N -1.329 107.466 108.800 -0.010 0.000 2.179 116 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.260 116 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.260 116 G C 0.067 174.970 174.900 0.005 0.000 0.977 116 G CA 0.546 45.646 45.100 0.001 0.000 0.641 116 G HN 0.528 nan 8.290 nan 0.000 0.533 117 I N 0.519 121.091 120.570 0.003 0.000 2.509 117 I HA 0.441 4.611 4.170 -0.001 0.000 0.293 117 I C 0.413 176.561 176.117 0.052 0.000 1.020 117 I CA -1.327 59.990 61.300 0.027 0.000 1.088 117 I CB 1.794 39.815 38.000 0.036 0.000 1.267 117 I HN 0.050 nan 8.210 nan 0.000 0.430 118 L N 5.794 127.052 121.223 0.058 0.000 2.628 118 L HA -0.086 4.254 4.340 -0.001 0.000 0.274 118 L C -0.060 176.906 176.870 0.161 0.000 1.209 118 L CA 1.131 56.016 54.840 0.075 0.000 0.930 118 L CB -0.051 42.031 42.059 0.040 0.000 1.183 118 L HN 0.589 nan 8.230 nan 0.000 0.492 119 F N 6.322 126.266 119.950 -0.011 0.000 2.536 119 F HA 0.403 4.930 4.527 -0.001 0.000 0.278 119 F C 0.259 176.092 175.800 0.055 0.000 0.945 119 F CA 0.882 58.890 58.000 0.013 0.000 1.244 119 F CB 0.237 39.207 39.000 -0.050 0.000 1.118 119 F HN 0.313 nan 8.300 nan 0.000 0.725 120 V N 0.189 119.978 119.914 -0.208 0.000 3.181 120 V HA 0.579 4.699 4.120 -0.001 0.000 0.308 120 V C -1.588 174.458 176.094 -0.081 0.000 1.214 120 V CA -0.760 61.380 62.300 -0.268 0.000 1.053 120 V CB 1.424 33.028 31.823 -0.364 0.000 1.069 120 V HN 0.472 nan 8.190 nan 0.000 0.441 121 Q N 1.516 121.245 119.800 -0.119 0.000 2.416 121 Q HA 0.619 4.958 4.340 -0.001 0.000 0.279 121 Q C -1.978 173.930 176.000 -0.154 0.000 1.101 121 Q CA -0.832 54.875 55.803 -0.159 0.000 0.830 121 Q CB 2.454 31.014 28.738 -0.297 0.000 1.402 121 Q HN 1.137 nan 8.270 nan 0.000 0.445 122 Y N 1.075 121.131 120.300 -0.406 0.000 2.307 122 Y HA 0.468 5.018 4.550 -0.001 0.000 0.323 122 Y C -1.700 173.953 175.900 -0.410 0.000 1.100 122 Y CA -1.297 56.541 58.100 -0.437 0.000 1.140 122 Y CB 1.026 39.034 38.460 -0.753 0.000 1.159 122 Y HN 0.559 nan 8.280 nan 0.000 0.436 123 F N 5.053 124.662 119.950 -0.568 0.000 2.529 123 F HA 0.153 4.680 4.527 -0.001 0.000 0.365 123 F C 0.986 176.514 175.800 -0.453 0.000 1.102 123 F CA 0.080 57.814 58.000 -0.444 0.000 1.271 123 F CB 0.325 39.151 39.000 -0.288 0.000 1.120 123 F HN 0.425 nan 8.300 nan 0.000 0.579 124 H N 4.379 123.534 119.070 0.142 0.000 2.964 124 H HA 0.101 4.657 4.556 -0.001 0.000 0.328 124 H C 0.880 176.275 175.328 0.112 0.000 1.030 124 H CA 0.513 56.665 56.048 0.174 0.000 1.445 124 H CB 0.673 30.558 29.762 0.204 0.000 1.449 124 H HN 0.635 nan 8.280 nan 0.000 0.581 125 R N 1.821 122.482 120.500 0.268 0.000 2.225 125 R HA 0.132 4.471 4.340 -0.001 0.000 0.194 125 R C 0.447 176.849 176.300 0.169 0.000 0.957 125 R CA 0.312 56.519 56.100 0.178 0.000 1.042 125 R CB 0.760 31.170 30.300 0.183 0.000 1.004 125 R HN 0.391 nan 8.270 nan 0.000 0.509 126 V N -1.195 118.848 119.914 0.215 0.000 3.001 126 V HA 0.562 4.682 4.120 -0.001 0.000 0.314 126 V C -2.805 173.348 176.094 0.098 0.000 1.099 126 V CA -3.212 59.166 62.300 0.130 0.000 0.989 126 V CB 1.900 33.794 31.823 0.119 0.000 1.040 126 V HN -0.159 nan 8.190 nan 0.000 0.434 127 P HA 0.193 nan 4.420 nan 0.000 0.267 127 P C 0.285 177.467 177.300 -0.197 0.000 1.209 127 P CA -0.001 63.000 63.100 -0.165 0.000 0.763 127 P CB 0.046 31.631 31.700 -0.192 0.000 0.816 128 F N 2.325 122.164 119.950 -0.184 0.000 2.407 128 F HA -0.073 4.453 4.527 -0.001 0.000 0.299 128 F C 2.007 177.766 175.800 -0.069 0.000 1.097 128 F CA 0.875 58.792 58.000 -0.138 0.000 1.422 128 F CB -1.743 37.029 39.000 -0.379 0.000 1.067 128 F HN 0.434 nan 8.300 nan 0.000 0.539 129 H N -0.209 118.671 119.070 -0.316 0.000 2.518 129 H HA 0.098 4.654 4.556 -0.001 0.000 0.289 129 H C 1.718 177.042 175.328 -0.007 0.000 1.051 129 H CA 1.294 57.276 56.048 -0.109 0.000 1.280 129 H CB -0.630 28.977 29.762 -0.258 0.000 1.380 129 H HN 0.288 nan 8.280 nan 0.000 0.566 130 R N 0.708 120.892 120.500 -0.527 0.000 2.313 130 R HA 0.140 4.480 4.340 -0.001 0.000 0.199 130 R C -0.286 175.974 176.300 -0.067 0.000 0.958 130 R CA 0.172 56.090 56.100 -0.304 0.000 1.047 130 R CB 0.530 30.622 30.300 -0.347 0.000 0.955 130 R HN 0.162 nan 8.270 nan 0.000 0.481 131 V N 3.023 122.965 119.914 0.048 0.000 2.455 131 V HA 0.005 4.124 4.120 -0.001 0.000 0.273 131 V C 0.246 176.418 176.094 0.129 0.000 1.045 131 V CA 0.123 62.508 62.300 0.142 0.000 0.976 131 V CB 1.222 33.230 31.823 0.309 0.000 0.993 131 V HN 0.309 nan 8.190 nan 0.000 0.475 132 D N 1.566 121.999 120.400 0.056 0.000 2.527 132 D HA 0.119 4.759 4.640 -0.001 0.000 0.224 132 D C 0.237 176.532 176.300 -0.008 0.000 1.217 132 D CA -0.100 53.915 54.000 0.024 0.000 0.819 132 D CB 0.687 41.461 40.800 -0.044 0.000 1.061 132 D HN 0.451 nan 8.370 nan 0.000 0.515 133 T N 0.961 115.518 114.554 0.006 0.000 2.921 133 T HA 0.446 4.795 4.350 -0.001 0.000 0.297 133 T C -0.763 173.939 174.700 0.003 0.000 1.013 133 T CA -0.640 61.424 62.100 -0.061 0.000 0.990 133 T CB 2.131 70.843 68.868 -0.260 0.000 1.023 133 T HN 0.152 nan 8.240 nan 0.000 0.447 134 I N 2.367 122.946 120.570 0.016 0.000 2.359 134 I HA 0.616 4.786 4.170 -0.001 0.000 0.294 134 I C -0.560 175.472 176.117 -0.141 0.000 0.987 134 I CA -0.069 61.136 61.300 -0.158 0.000 1.225 134 I CB 0.854 38.788 38.000 -0.109 0.000 1.366 134 I HN 0.520 nan 8.210 nan 0.000 0.466 135 S N 5.845 121.429 115.700 -0.194 0.000 2.500 135 S HA 0.650 5.120 4.470 -0.001 0.000 0.301 135 S C -0.906 173.660 174.600 -0.056 0.000 1.092 135 S CA -0.588 57.557 58.200 -0.090 0.000 1.030 135 S CB 2.061 65.231 63.200 -0.050 0.000 1.031 135 S HN 0.420 nan 8.310 nan 0.000 0.483 136 V N 3.806 123.750 119.914 0.050 0.000 2.588 136 V HA 0.631 4.750 4.120 -0.001 0.000 0.304 136 V C -0.642 175.511 176.094 0.099 0.000 1.042 136 V CA -0.884 61.467 62.300 0.085 0.000 0.877 136 V CB 1.551 33.449 31.823 0.126 0.000 0.996 136 V HN 1.025 nan 8.190 nan 0.000 0.425 137 N N 2.670 121.432 118.700 0.103 0.000 2.647 137 N HA 0.920 5.660 4.740 -0.001 0.000 0.266 137 N C -0.105 175.474 175.510 0.115 0.000 1.373 137 N CA 0.099 53.205 53.050 0.093 0.000 0.807 137 N CB 2.113 40.646 38.487 0.076 0.000 1.513 137 N HN 1.157 nan 8.380 nan 0.000 0.505 138 G N -0.632 108.220 108.800 0.087 0.000 2.451 138 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.208 138 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.208 138 G C -0.839 174.106 174.900 0.074 0.000 1.248 138 G CA -0.214 44.942 45.100 0.094 0.000 0.989 138 G HN 0.876 nan 8.290 nan 0.000 0.559 139 S N 0.235 115.993 115.700 0.096 0.000 3.697 139 S HA 0.513 4.982 4.470 -0.001 0.000 0.207 139 S C 0.005 174.572 174.600 -0.054 0.000 1.459 139 S CA 0.523 58.740 58.200 0.029 0.000 1.122 139 S CB 0.127 63.352 63.200 0.042 0.000 1.311 139 S HN 1.447 nan 8.310 nan 0.000 0.487 140 V N 2.242 122.100 119.914 -0.094 0.000 3.049 140 V HA 0.589 4.708 4.120 -0.001 0.000 0.309 140 V C -1.485 174.542 176.094 -0.112 0.000 1.148 140 V CA -0.955 61.231 62.300 -0.191 0.000 0.990 140 V CB 2.403 33.983 31.823 -0.406 0.000 1.039 140 V HN 0.624 nan 8.190 nan 0.000 0.430 141 Q N 4.653 124.379 119.800 -0.123 0.000 2.348 141 Q HA 0.782 5.122 4.340 -0.001 0.000 0.271 141 Q C -1.823 174.082 176.000 -0.157 0.000 1.067 141 Q CA -0.900 54.835 55.803 -0.113 0.000 0.839 141 Q CB 2.675 31.353 28.738 -0.099 0.000 1.354 141 Q HN 0.675 nan 8.270 nan 0.000 0.447 142 L N 1.629 122.764 121.223 -0.146 0.000 2.329 142 L HA 0.376 4.716 4.340 -0.001 0.000 0.279 142 L C 0.358 177.123 176.870 -0.175 0.000 1.014 142 L CA -0.506 54.222 54.840 -0.186 0.000 0.814 142 L CB 2.093 44.059 42.059 -0.155 0.000 1.257 142 L HN 0.872 nan 8.230 nan 0.000 0.424 143 S N 1.032 116.604 115.700 -0.214 0.000 2.412 143 S HA 0.135 4.605 4.470 -0.001 0.000 0.223 143 S C -0.551 174.061 174.600 0.020 0.000 1.048 143 S CA 0.506 58.642 58.200 -0.108 0.000 0.954 143 S CB 0.317 63.449 63.200 -0.114 0.000 0.840 143 S HN 0.616 nan 8.310 nan 0.000 0.503 144 Y N -1.133 119.097 120.300 -0.117 0.000 2.656 144 Y HA 0.714 5.263 4.550 -0.001 0.000 0.334 144 Y C -1.802 174.063 175.900 -0.059 0.000 1.179 144 Y CA -1.635 56.417 58.100 -0.080 0.000 1.050 144 Y CB 0.572 38.996 38.460 -0.059 0.000 1.308 144 Y HN -0.101 nan 8.280 nan 0.000 0.456 145 I N 3.117 123.818 120.570 0.219 0.000 2.436 145 I HA 0.645 4.814 4.170 -0.001 0.000 0.289 145 I C -0.611 175.550 176.117 0.073 0.000 1.010 145 I CA -0.652 60.720 61.300 0.120 0.000 1.098 145 I CB 2.176 40.278 38.000 0.170 0.000 1.266 145 I HN 0.832 nan 8.210 nan 0.000 0.434 146 S N 5.285 120.930 115.700 -0.093 0.000 2.632 146 S HA 0.799 5.269 4.470 -0.001 0.000 0.289 146 S C -1.114 173.203 174.600 -0.471 0.000 1.115 146 S CA -0.654 57.449 58.200 -0.162 0.000 0.889 146 S CB 1.896 65.140 63.200 0.074 0.000 1.116 146 S HN 0.316 nan 8.310 nan 0.000 0.486 147 F N 0.350 120.381 119.950 0.137 0.000 2.547 147 F HA 0.657 5.184 4.527 -0.001 0.000 0.316 147 F C 0.224 176.080 175.800 0.094 0.000 1.121 147 F CA -0.491 57.591 58.000 0.136 0.000 0.911 147 F CB 2.369 41.439 39.000 0.117 0.000 1.179 147 F HN 0.649 nan 8.300 nan 0.000 0.443 148 Q N 0.000 119.955 119.800 0.258 0.000 2.315 148 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 148 Q CA 0.000 55.902 55.803 0.165 0.000 1.022 148 Q CB 0.000 28.808 28.738 0.117 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481