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 1tnr_1_A DATA FIRST_RESID 28 DATA SEQUENCE KPAAHLIGDP SKQNSLLWRA NTDRAFLQDG FSLSNNSLLV PTSGIYFVYS DATA SEQUENCE QVVFSGKAYS PKATSSPLYL AHEVQLFSSQ YPFHVPLLSS QKMVYPGLQE DATA SEQUENCE PWLHSMYHGA AFQLTQGDQL STHTDGIPHL VLSPSTVFFG AFAL 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.693 176.600 0.154 0.000 0.988 28 K CA 0.000 56.338 56.287 0.084 0.000 0.838 28 K CB 0.000 32.530 32.500 0.050 0.000 1.064 29 P HA 0.302 nan 4.420 nan 0.000 0.271 29 P C -1.348 176.286 177.300 0.556 0.000 1.216 29 P CA 0.332 63.598 63.100 0.277 0.000 0.771 29 P CB 1.525 33.260 31.700 0.059 0.000 0.864 30 A N 1.881 125.114 122.820 0.688 0.000 2.604 30 A HA 0.788 5.108 4.320 0.000 0.000 0.295 30 A C -1.632 176.138 177.584 0.309 0.000 1.067 30 A CA -0.403 52.016 52.037 0.637 0.000 0.683 30 A CB 1.587 20.940 19.000 0.587 0.000 1.281 30 A HN 0.639 nan 8.150 nan 0.000 0.407 31 A N 0.588 123.268 122.820 -0.234 0.000 2.574 31 A HA 0.784 5.104 4.320 0.000 0.000 0.297 31 A C -1.490 175.651 177.584 -0.739 0.000 1.062 31 A CA -0.339 51.279 52.037 -0.698 0.000 0.686 31 A CB 1.402 19.879 19.000 -0.872 0.000 1.285 31 A HN 1.860 nan 8.150 nan 0.000 0.403 32 H N 0.894 119.351 119.070 -1.022 0.000 2.934 32 H HA 0.722 5.278 4.556 0.000 0.000 0.340 32 H C -1.682 173.406 175.328 -0.400 0.000 1.008 32 H CA -0.447 55.241 56.048 -0.600 0.000 1.317 32 H CB 0.909 30.401 29.762 -0.448 0.000 1.670 32 H HN 0.597 nan 8.280 nan 0.000 0.516 33 L N 5.935 126.719 121.223 -0.731 0.000 2.370 33 L HA 0.558 4.898 4.340 0.000 0.000 0.266 33 L C -0.170 176.597 176.870 -0.171 0.000 1.002 33 L CA -1.219 53.394 54.840 -0.378 0.000 0.818 33 L CB 2.300 44.190 42.059 -0.283 0.000 1.325 33 L HN 0.617 nan 8.230 nan 0.000 0.418 34 I N -1.413 119.228 120.570 0.119 0.000 2.648 34 I HA 0.781 4.951 4.170 0.000 0.000 0.304 34 I C 0.335 176.721 176.117 0.447 0.000 1.009 34 I CA -0.707 60.778 61.300 0.307 0.000 1.114 34 I CB 1.980 40.089 38.000 0.181 0.000 1.293 34 I HN 0.579 nan 8.210 nan 0.000 0.449 35 G N 2.466 111.470 108.800 0.339 0.000 2.378 35 G HA2 0.069 4.029 3.960 0.000 0.000 0.255 35 G HA3 0.069 4.029 3.960 0.000 0.000 0.255 35 G C -0.455 174.421 174.900 -0.041 0.000 1.270 35 G CA -0.161 44.893 45.100 -0.077 0.000 0.876 35 G HN 0.809 nan 8.290 nan 0.000 0.521 36 D N 3.113 123.457 120.400 -0.093 0.000 2.346 36 D HA 0.098 4.738 4.640 0.000 0.000 0.260 36 D C -0.830 175.429 176.300 -0.068 0.000 1.252 36 D CA -2.048 51.922 54.000 -0.050 0.000 0.895 36 D CB 1.538 42.304 40.800 -0.057 0.000 1.097 36 D HN 0.153 nan 8.370 nan 0.000 0.489 37 P HA -0.082 nan 4.420 nan 0.000 0.239 37 P C 0.770 178.045 177.300 -0.042 0.000 1.184 37 P CA 0.437 63.511 63.100 -0.042 0.000 0.760 37 P CB 0.157 31.845 31.700 -0.019 0.000 0.884 38 S N -1.894 113.783 115.700 -0.038 0.000 2.524 38 S HA 0.100 4.570 4.470 0.000 0.000 0.216 38 S C 0.950 175.522 174.600 -0.047 0.000 0.987 38 S CA -0.092 58.087 58.200 -0.035 0.000 0.909 38 S CB -0.362 62.824 63.200 -0.023 0.000 0.781 38 S HN -0.092 nan 8.310 nan 0.000 0.521 39 K N 2.931 123.293 120.400 -0.064 0.000 2.263 39 K HA 0.204 4.524 4.320 0.000 0.000 0.282 39 K C 1.037 177.587 176.600 -0.083 0.000 1.089 39 K CA -0.099 56.144 56.287 -0.073 0.000 0.907 39 K CB 1.264 33.709 32.500 -0.091 0.000 1.148 39 K HN 0.671 nan 8.250 nan 0.000 0.470 40 Q N 1.086 120.844 119.800 -0.070 0.000 2.230 40 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 40 Q C 0.385 176.336 176.000 -0.081 0.000 0.963 40 Q CA 1.124 56.883 55.803 -0.074 0.000 0.866 40 Q CB 0.149 28.850 28.738 -0.062 0.000 0.931 40 Q HN 0.304 nan 8.270 nan 0.000 0.452 41 N N -0.283 118.371 118.700 -0.078 0.000 2.184 41 N HA 0.170 4.910 4.740 0.000 0.000 0.206 41 N C -0.688 174.771 175.510 -0.085 0.000 1.151 41 N CA 0.140 53.144 53.050 -0.076 0.000 0.878 41 N CB 1.564 40.014 38.487 -0.062 0.000 1.014 41 N HN 0.071 nan 8.380 nan 0.000 0.512 42 S N 0.300 115.937 115.700 -0.105 0.000 2.667 42 S HA 0.581 5.051 4.470 0.000 0.000 0.292 42 S C -1.691 172.792 174.600 -0.195 0.000 1.126 42 S CA -0.575 57.548 58.200 -0.128 0.000 0.881 42 S CB 1.170 64.305 63.200 -0.108 0.000 1.132 42 S HN 0.038 nan 8.310 nan 0.000 0.492 43 L N 3.603 124.671 121.223 -0.259 0.000 2.335 43 L HA 0.647 4.987 4.340 0.000 0.000 0.268 43 L C -1.759 174.768 176.870 -0.572 0.000 1.037 43 L CA -0.275 54.297 54.840 -0.446 0.000 0.895 43 L CB 0.392 42.154 42.059 -0.496 0.000 1.266 43 L HN 0.526 nan 8.230 nan 0.000 0.439 44 L N 4.540 125.481 121.223 -0.470 0.000 2.296 44 L HA 0.495 4.835 4.340 0.000 0.000 0.286 44 L C -0.827 175.840 176.870 -0.338 0.000 1.023 44 L CA 0.186 54.818 54.840 -0.346 0.000 0.812 44 L CB 1.246 43.213 42.059 -0.154 0.000 1.223 44 L HN 0.499 nan 8.230 nan 0.000 0.421 45 W N 5.301 126.616 121.300 0.025 0.000 2.316 45 W HA 0.624 5.284 4.660 0.000 0.000 0.321 45 W C 0.431 176.959 176.519 0.014 0.000 1.203 45 W CA -0.632 56.735 57.345 0.037 0.000 1.214 45 W CB 0.759 30.280 29.460 0.101 0.000 1.169 45 W HN 0.417 nan 8.180 nan 0.000 0.561 46 R N 1.189 121.850 120.500 0.268 0.000 2.774 46 R HA 0.862 5.202 4.340 0.000 0.000 0.272 46 R C -0.855 175.501 176.300 0.094 0.000 1.000 46 R CA -0.877 55.307 56.100 0.140 0.000 0.906 46 R CB 1.546 31.902 30.300 0.093 0.000 1.227 46 R HN 0.530 nan 8.270 nan 0.000 0.468 47 A N 1.320 124.179 122.820 0.065 0.000 2.609 47 A HA 0.126 4.446 4.320 0.000 0.000 0.286 47 A C -0.032 177.597 177.584 0.075 0.000 1.138 47 A CA -0.422 51.643 52.037 0.047 0.000 0.960 47 A CB -0.100 18.907 19.000 0.012 0.000 1.208 47 A HN 0.796 nan 8.150 nan 0.000 0.541 48 N N 0.612 119.355 118.700 0.072 0.000 2.235 48 N HA 0.047 4.787 4.740 0.000 0.000 0.209 48 N C 0.112 175.664 175.510 0.070 0.000 1.122 48 N CA 0.888 53.980 53.050 0.071 0.000 0.845 48 N CB -0.042 38.479 38.487 0.058 0.000 1.004 48 N HN 0.328 nan 8.380 nan 0.000 0.499 49 T N -3.727 110.874 114.554 0.078 0.000 2.864 49 T HA 0.402 4.752 4.350 0.000 0.000 0.299 49 T C -0.594 174.161 174.700 0.091 0.000 1.166 49 T CA -0.605 61.539 62.100 0.074 0.000 1.007 49 T CB 2.691 71.596 68.868 0.062 0.000 1.219 49 T HN 0.037 nan 8.240 nan 0.000 0.506 50 D N 0.607 121.056 120.400 0.082 0.000 3.321 50 D HA -0.195 4.445 4.640 0.000 0.000 0.178 50 D C 0.395 176.766 176.300 0.119 0.000 1.208 50 D CA 0.457 54.511 54.000 0.091 0.000 1.074 50 D CB -0.379 40.481 40.800 0.099 0.000 0.560 50 D HN 0.601 nan 8.370 nan 0.000 0.618 51 R N 1.088 121.681 120.500 0.154 0.000 2.426 51 R HA 0.465 4.805 4.340 0.000 0.000 0.263 51 R C 0.279 176.805 176.300 0.377 0.000 0.961 51 R CA 0.227 56.452 56.100 0.208 0.000 1.086 51 R CB 0.120 30.511 30.300 0.151 0.000 1.186 51 R HN 0.382 nan 8.270 nan 0.000 0.537 52 A N 1.428 124.424 122.820 0.294 0.000 2.332 52 A HA 0.571 4.891 4.320 0.000 0.000 0.258 52 A C -0.057 177.719 177.584 0.319 0.000 1.087 52 A CA -0.097 52.079 52.037 0.231 0.000 0.802 52 A CB 0.189 19.227 19.000 0.064 0.000 1.042 52 A HN 0.326 nan 8.150 nan 0.000 0.489 53 F N -1.786 118.217 119.950 0.089 0.000 2.842 53 F HA 0.685 5.212 4.527 0.000 0.000 0.319 53 F C -1.945 173.891 175.800 0.060 0.000 1.159 53 F CA -1.313 56.730 58.000 0.072 0.000 0.902 53 F CB 0.808 39.855 39.000 0.078 0.000 1.311 53 F HN 0.444 nan 8.300 nan 0.000 0.453 54 L N 1.955 123.334 121.223 0.260 0.000 2.431 54 L HA 0.716 5.056 4.340 0.000 0.000 0.266 54 L C -1.428 175.653 176.870 0.351 0.000 0.978 54 L CA -0.607 54.350 54.840 0.195 0.000 0.822 54 L CB 2.364 44.498 42.059 0.126 0.000 1.310 54 L HN 0.883 nan 8.230 nan 0.000 0.409 55 Q N 1.206 121.231 119.800 0.376 0.000 2.391 55 Q HA 0.377 4.717 4.340 0.000 0.000 0.279 55 Q C -1.028 175.122 176.000 0.249 0.000 1.028 55 Q CA -0.824 55.156 55.803 0.295 0.000 0.836 55 Q CB 2.270 31.185 28.738 0.295 0.000 1.414 55 Q HN 0.575 nan 8.270 nan 0.000 0.397 56 D N 0.943 121.438 120.400 0.158 0.000 2.907 56 D HA -0.198 4.442 4.640 0.000 0.000 0.226 56 D C 0.639 176.975 176.300 0.061 0.000 1.141 56 D CA 2.085 56.149 54.000 0.106 0.000 0.779 56 D CB -1.074 39.794 40.800 0.113 0.000 1.095 56 D HN 1.270 nan 8.370 nan 0.000 0.430 57 G N -1.094 107.745 108.800 0.065 0.000 2.253 57 G HA2 -0.289 3.671 3.960 0.000 0.000 0.209 57 G HA3 -0.289 3.671 3.960 0.000 0.000 0.209 57 G C 0.215 175.106 174.900 -0.014 0.000 0.997 57 G CA 0.002 45.103 45.100 0.002 0.000 0.640 57 G HN 0.297 nan 8.290 nan 0.000 0.496 58 F N 2.767 122.750 119.950 0.054 0.000 2.459 58 F HA 0.574 5.101 4.527 0.000 0.000 0.346 58 F C 1.097 176.898 175.800 0.001 0.000 1.128 58 F CA 0.219 58.224 58.000 0.008 0.000 1.268 58 F CB 1.588 40.582 39.000 -0.011 0.000 1.161 58 F HN 0.526 nan 8.300 nan 0.000 0.583 59 S N 3.243 119.108 115.700 0.276 0.000 2.596 59 S HA 0.654 5.124 4.470 0.000 0.000 0.270 59 S C -1.508 173.158 174.600 0.111 0.000 1.155 59 S CA -1.107 57.180 58.200 0.144 0.000 0.827 59 S CB 1.472 64.733 63.200 0.101 0.000 1.130 59 S HN 0.528 nan 8.310 nan 0.000 0.467 60 L N 2.879 124.149 121.223 0.079 0.000 2.295 60 L HA 0.591 4.931 4.340 0.000 0.000 0.281 60 L C -0.032 176.885 176.870 0.078 0.000 1.018 60 L CA -0.257 54.629 54.840 0.076 0.000 0.841 60 L CB 1.392 43.495 42.059 0.072 0.000 1.218 60 L HN 1.012 nan 8.230 nan 0.000 0.424 61 S N 1.113 116.862 115.700 0.082 0.000 2.648 61 S HA 0.387 4.857 4.470 0.000 0.000 0.305 61 S C 0.127 174.775 174.600 0.081 0.000 1.094 61 S CA -0.905 57.338 58.200 0.071 0.000 0.983 61 S CB 1.407 64.645 63.200 0.062 0.000 1.101 61 S HN 0.636 nan 8.310 nan 0.000 0.514 62 N N 1.922 120.661 118.700 0.065 0.000 2.805 62 N HA -0.217 4.523 4.740 0.000 0.000 0.280 62 N C 0.043 175.608 175.510 0.092 0.000 0.982 62 N CA 1.001 54.088 53.050 0.061 0.000 0.846 62 N CB -1.483 37.029 38.487 0.042 0.000 0.932 62 N HN 0.775 nan 8.380 nan 0.000 0.583 63 N N -1.708 117.062 118.700 0.117 0.000 2.678 63 N HA -0.232 4.508 4.740 0.000 0.000 0.249 63 N C -1.324 174.349 175.510 0.272 0.000 1.119 63 N CA 1.458 54.626 53.050 0.195 0.000 0.718 63 N CB -0.644 37.929 38.487 0.143 0.000 1.060 63 N HN 0.504 nan 8.380 nan 0.000 0.552 64 S N -0.624 115.196 115.700 0.200 0.000 2.568 64 S HA 0.648 5.118 4.470 0.000 0.000 0.293 64 S C -0.222 174.461 174.600 0.138 0.000 1.089 64 S CA -0.772 57.547 58.200 0.198 0.000 0.945 64 S CB 2.031 65.326 63.200 0.159 0.000 1.077 64 S HN 0.214 nan 8.310 nan 0.000 0.485 65 L N 2.173 123.457 121.223 0.100 0.000 2.289 65 L HA 0.511 4.851 4.340 0.000 0.000 0.285 65 L C -0.855 176.088 176.870 0.121 0.000 1.049 65 L CA -0.509 54.344 54.840 0.022 0.000 0.804 65 L CB 0.958 42.865 42.059 -0.254 0.000 1.195 65 L HN 0.455 nan 8.230 nan 0.000 0.428 66 L N 4.029 125.355 121.223 0.171 0.000 2.272 66 L HA 0.351 4.691 4.340 0.000 0.000 0.289 66 L C -0.412 176.498 176.870 0.066 0.000 1.032 66 L CA -0.590 54.317 54.840 0.111 0.000 0.810 66 L CB 1.639 43.746 42.059 0.080 0.000 1.205 66 L HN 0.276 nan 8.230 nan 0.000 0.422 67 V N 7.615 127.505 119.914 -0.040 0.000 2.446 67 V HA 0.084 4.204 4.120 0.000 0.000 0.276 67 V C -1.161 174.788 176.094 -0.242 0.000 1.030 67 V CA -0.792 61.346 62.300 -0.271 0.000 1.033 67 V CB 0.779 32.430 31.823 -0.286 0.000 0.993 67 V HN 0.728 nan 8.190 nan 0.000 0.477 68 P HA -0.018 nan 4.420 nan 0.000 0.218 68 P C 0.487 177.738 177.300 -0.083 0.000 1.152 68 P CA 1.029 64.017 63.100 -0.187 0.000 0.826 68 P CB 0.308 31.867 31.700 -0.235 0.000 0.790 69 T N -4.471 110.068 114.554 -0.025 0.000 2.868 69 T HA 0.463 4.813 4.350 0.000 0.000 0.306 69 T C -0.370 174.402 174.700 0.119 0.000 1.224 69 T CA -0.676 61.446 62.100 0.036 0.000 1.012 69 T CB 1.275 70.163 68.868 0.033 0.000 1.221 69 T HN -0.203 nan 8.240 nan 0.000 0.499 70 S N 0.420 116.170 115.700 0.083 0.000 2.572 70 S HA 0.706 5.176 4.470 0.000 0.000 0.279 70 S C 0.739 175.414 174.600 0.125 0.000 1.341 70 S CA 0.436 58.702 58.200 0.110 0.000 1.043 70 S CB 0.386 63.619 63.200 0.055 0.000 0.887 70 S HN 1.411 nan 8.310 nan 0.000 0.516 71 G N 1.014 109.913 108.800 0.166 0.000 2.343 71 G HA2 0.272 4.232 3.960 0.000 0.000 0.289 71 G HA3 0.272 4.232 3.960 0.000 0.000 0.289 71 G C -1.720 173.232 174.900 0.088 0.000 1.295 71 G CA -1.065 44.065 45.100 0.050 0.000 0.869 71 G HN 0.610 nan 8.290 nan 0.000 0.522 72 I N 0.719 121.250 120.570 -0.064 0.000 2.336 72 I HA 0.529 4.699 4.170 0.000 0.000 0.292 72 I C -0.912 175.134 176.117 -0.119 0.000 0.991 72 I CA -0.590 60.718 61.300 0.013 0.000 1.227 72 I CB 1.246 39.251 38.000 0.009 0.000 1.366 72 I HN 0.407 nan 8.210 nan 0.000 0.466 73 Y N 5.246 125.599 120.300 0.088 0.000 2.462 73 Y HA 0.413 4.963 4.550 0.000 0.000 0.346 73 Y C -0.512 175.381 175.900 -0.011 0.000 0.976 73 Y CA -0.775 57.364 58.100 0.065 0.000 1.044 73 Y CB 1.910 40.442 38.460 0.120 0.000 1.230 73 Y HN 0.353 nan 8.280 nan 0.000 0.455 74 F N 3.262 123.073 119.950 -0.231 0.000 2.410 74 F HA 0.671 5.198 4.527 0.000 0.000 0.349 74 F C -0.934 174.758 175.800 -0.181 0.000 1.117 74 F CA -0.863 56.922 58.000 -0.358 0.000 1.104 74 F CB 0.516 38.983 39.000 -0.887 0.000 1.122 74 F HN 0.168 nan 8.300 nan 0.000 0.483 75 V N 7.593 127.185 119.914 -0.537 0.000 2.555 75 V HA 0.462 4.582 4.120 0.000 0.000 0.302 75 V C -1.066 174.866 176.094 -0.270 0.000 1.038 75 V CA -0.747 61.396 62.300 -0.261 0.000 0.887 75 V CB 1.371 33.179 31.823 -0.026 0.000 0.991 75 V HN 0.687 nan 8.190 nan 0.000 0.434 76 Y N 1.806 122.074 120.300 -0.053 0.000 2.588 76 Y HA 0.890 5.440 4.550 0.000 0.000 0.343 76 Y C -0.595 175.414 175.900 0.182 0.000 1.065 76 Y CA -1.145 56.982 58.100 0.046 0.000 1.038 76 Y CB 2.004 40.626 38.460 0.270 0.000 1.297 76 Y HN 0.559 nan 8.280 nan 0.000 0.467 77 S N 1.430 117.217 115.700 0.144 0.000 2.543 77 S HA 0.479 4.949 4.470 0.000 0.000 0.274 77 S C -2.163 172.212 174.600 -0.375 0.000 1.149 77 S CA -0.641 57.564 58.200 0.008 0.000 0.866 77 S CB 1.911 65.144 63.200 0.055 0.000 1.111 77 S HN 1.010 nan 8.310 nan 0.000 0.457 78 Q N 2.176 121.653 119.800 -0.539 0.000 2.389 78 Q HA 0.754 5.094 4.340 0.000 0.000 0.277 78 Q C -1.666 174.015 176.000 -0.531 0.000 1.082 78 Q CA -0.829 54.647 55.803 -0.544 0.000 0.810 78 Q CB 2.052 30.415 28.738 -0.624 0.000 1.374 78 Q HN 0.803 nan 8.270 nan 0.000 0.422 79 V N -0.488 119.150 119.914 -0.460 0.000 3.007 79 V HA 0.862 4.982 4.120 0.000 0.000 0.311 79 V C -1.200 174.610 176.094 -0.472 0.000 1.120 79 V CA -0.718 61.229 62.300 -0.590 0.000 0.980 79 V CB 1.963 33.227 31.823 -0.932 0.000 1.033 79 V HN 0.529 nan 8.190 nan 0.000 0.429 80 V N 3.172 122.778 119.914 -0.513 0.000 2.638 80 V HA 0.680 4.800 4.120 0.000 0.000 0.306 80 V C -0.982 174.900 176.094 -0.352 0.000 1.052 80 V CA -0.204 61.924 62.300 -0.286 0.000 0.885 80 V CB 1.679 33.420 31.823 -0.136 0.000 0.999 80 V HN 0.824 nan 8.190 nan 0.000 0.424 81 F N 1.980 121.965 119.950 0.058 0.000 2.579 81 F HA 0.852 5.379 4.527 0.000 0.000 0.324 81 F C 0.474 176.242 175.800 -0.053 0.000 1.058 81 F CA -0.426 57.628 58.000 0.090 0.000 0.944 81 F CB 2.425 41.599 39.000 0.291 0.000 1.245 81 F HN 0.563 nan 8.300 nan 0.000 0.477 82 S N 0.046 115.648 115.700 -0.164 0.000 2.625 82 S HA 0.992 5.462 4.470 0.000 0.000 0.271 82 S C -0.820 173.026 174.600 -1.256 0.000 1.161 82 S CA -0.444 57.283 58.200 -0.789 0.000 0.820 82 S CB 1.961 64.949 63.200 -0.352 0.000 1.137 82 S HN 1.344 nan 8.310 nan 0.000 0.470 83 G N -0.155 107.692 108.800 -1.587 0.000 2.451 83 G HA2 0.587 4.547 3.960 0.000 0.000 0.292 83 G HA3 0.587 4.547 3.960 0.000 0.000 0.292 83 G C -2.152 172.404 174.900 -0.574 0.000 1.427 83 G CA -0.791 43.801 45.100 -0.847 0.000 0.792 83 G HN 0.798 nan 8.290 nan 0.000 0.498 84 K N -0.041 120.328 120.400 -0.052 0.000 2.707 84 K HA 0.559 4.879 4.320 0.000 0.000 0.283 84 K C -0.315 176.345 176.600 0.101 0.000 1.105 84 K CA -0.463 55.825 56.287 0.003 0.000 1.018 84 K CB 1.078 33.522 32.500 -0.094 0.000 1.315 84 K HN 1.148 nan 8.250 nan 0.000 0.495 85 A N 3.808 126.717 122.820 0.148 0.000 2.515 85 A HA 0.115 4.436 4.320 0.000 0.000 0.263 85 A C -0.062 177.540 177.584 0.030 0.000 1.096 85 A CA 0.212 52.337 52.037 0.147 0.000 0.769 85 A CB -0.188 18.892 19.000 0.132 0.000 1.040 85 A HN 0.791 nan 8.150 nan 0.000 0.505 86 Y N 2.097 122.439 120.300 0.069 0.000 2.490 86 Y HA 0.044 4.594 4.550 0.000 0.000 0.285 86 Y C 1.523 177.447 175.900 0.040 0.000 1.117 86 Y CA 1.405 59.533 58.100 0.047 0.000 1.262 86 Y CB 0.349 38.830 38.460 0.036 0.000 1.043 86 Y HN 0.745 nan 8.280 nan 0.000 0.553 87 S N -1.809 113.994 115.700 0.172 0.000 2.599 87 S HA 0.392 4.862 4.470 0.000 0.000 0.294 87 S C -2.330 172.315 174.600 0.076 0.000 1.094 87 S CA -1.562 56.704 58.200 0.110 0.000 0.931 87 S CB 2.102 65.363 63.200 0.102 0.000 1.093 87 S HN -0.250 nan 8.310 nan 0.000 0.488 88 P HA -0.000 nan 4.420 nan 0.000 0.220 88 P C 0.945 178.270 177.300 0.042 0.000 1.148 88 P CA 1.030 64.155 63.100 0.042 0.000 0.803 88 P CB 0.067 31.787 31.700 0.033 0.000 0.782 89 K N -0.229 120.198 120.400 0.045 0.000 2.057 89 K HA -0.089 4.231 4.320 0.000 0.000 0.207 89 K C 2.081 178.707 176.600 0.044 0.000 1.049 89 K CA 1.557 57.869 56.287 0.040 0.000 0.931 89 K CB -0.657 31.867 32.500 0.039 0.000 0.714 89 K HN 0.057 nan 8.250 nan 0.000 0.440 90 A N 0.729 123.585 122.820 0.060 0.000 2.121 90 A HA -0.087 4.233 4.320 0.000 0.000 0.218 90 A C 1.851 179.465 177.584 0.050 0.000 1.154 90 A CA 1.483 53.561 52.037 0.067 0.000 0.679 90 A CB -0.459 18.606 19.000 0.108 0.000 0.795 90 A HN 0.222 nan 8.150 nan 0.000 0.458 91 T N -0.306 114.277 114.554 0.048 0.000 3.100 91 T HA 0.033 4.383 4.350 0.000 0.000 0.253 91 T C 1.970 176.697 174.700 0.044 0.000 1.118 91 T CA 0.909 63.035 62.100 0.043 0.000 1.058 91 T CB 0.006 68.900 68.868 0.043 0.000 0.953 91 T HN 0.516 nan 8.240 nan 0.000 0.515 92 S N 1.493 117.215 115.700 0.037 0.000 2.336 92 S HA 0.034 4.504 4.470 0.000 0.000 0.214 92 S C 1.222 175.851 174.600 0.048 0.000 1.032 92 S CA 0.445 58.668 58.200 0.039 0.000 1.001 92 S CB -0.086 63.130 63.200 0.027 0.000 0.953 92 S HN 0.311 nan 8.310 nan 0.000 0.430 93 S N 2.694 118.404 115.700 0.016 0.000 2.578 93 S HA 0.462 4.932 4.470 0.000 0.000 0.283 93 S C -2.195 172.339 174.600 -0.109 0.000 1.195 93 S CA -1.278 56.913 58.200 -0.014 0.000 1.050 93 S CB 1.155 64.340 63.200 -0.025 0.000 1.012 93 S HN 0.277 nan 8.310 nan 0.000 0.511 94 P HA 0.309 nan 4.420 nan 0.000 0.275 94 P C -1.198 175.865 177.300 -0.396 0.000 1.266 94 P CA -0.522 62.223 63.100 -0.592 0.000 0.793 94 P CB 0.518 31.584 31.700 -1.057 0.000 1.074 95 L N 0.441 121.367 121.223 -0.496 0.000 2.341 95 L HA 0.372 4.712 4.340 0.000 0.000 0.278 95 L C -0.508 176.163 176.870 -0.332 0.000 1.005 95 L CA -0.833 53.782 54.840 -0.376 0.000 0.818 95 L CB 1.175 42.916 42.059 -0.530 0.000 1.259 95 L HN 0.293 nan 8.230 nan 0.000 0.418 96 Y N 4.868 124.983 120.300 -0.307 0.000 2.326 96 Y HA 0.689 5.239 4.550 -0.000 0.000 0.337 96 Y C -1.261 174.469 175.900 -0.284 0.000 1.023 96 Y CA -0.713 57.231 58.100 -0.260 0.000 1.143 96 Y CB 0.789 39.154 38.460 -0.159 0.000 1.183 96 Y HN 0.423 nan 8.280 nan 0.000 0.485 97 L N 6.518 127.206 121.223 -0.891 0.000 2.362 97 L HA 0.932 5.272 4.340 0.000 0.000 0.275 97 L C -0.718 175.665 176.870 -0.811 0.000 0.998 97 L CA -0.988 53.318 54.840 -0.890 0.000 0.820 97 L CB 1.719 43.175 42.059 -1.005 0.000 1.270 97 L HN 0.784 nan 8.230 nan 0.000 0.415 98 A N 1.491 124.029 122.820 -0.470 0.000 2.574 98 A HA 0.764 5.084 4.320 0.000 0.000 0.297 98 A C -1.961 175.734 177.584 0.186 0.000 1.062 98 A CA -0.424 51.520 52.037 -0.154 0.000 0.686 98 A CB 1.737 20.622 19.000 -0.191 0.000 1.285 98 A HN 0.749 nan 8.150 nan 0.000 0.403 99 H N 0.242 119.388 119.070 0.126 0.000 2.851 99 H HA 0.803 5.359 4.556 0.000 0.000 0.372 99 H C -1.065 174.399 175.328 0.226 0.000 1.158 99 H CA -0.209 55.927 56.048 0.146 0.000 1.159 99 H CB 1.742 31.559 29.762 0.092 0.000 1.757 99 H HN 0.796 nan 8.280 nan 0.000 0.546 100 E N 3.099 123.176 120.200 -0.205 0.000 2.363 100 E HA 0.433 4.783 4.350 0.000 0.000 0.281 100 E C -1.754 174.669 176.600 -0.294 0.000 0.953 100 E CA -0.765 55.555 56.400 -0.133 0.000 0.778 100 E CB 2.050 31.764 29.700 0.024 0.000 1.220 100 E HN 0.358 nan 8.360 nan 0.000 0.431 101 V N 3.913 123.651 119.914 -0.293 0.000 2.370 101 V HA 0.336 4.456 4.120 0.000 0.000 0.283 101 V C -0.404 175.579 176.094 -0.185 0.000 1.023 101 V CA -0.419 61.717 62.300 -0.274 0.000 0.857 101 V CB 1.400 33.074 31.823 -0.248 0.000 0.985 101 V HN 0.630 nan 8.190 nan 0.000 0.443 102 Q N 3.537 123.280 119.800 -0.095 0.000 2.297 102 Q HA 0.738 5.078 4.340 0.000 0.000 0.268 102 Q C -1.222 174.803 176.000 0.042 0.000 1.045 102 Q CA -0.943 54.857 55.803 -0.005 0.000 0.861 102 Q CB 2.921 31.729 28.738 0.116 0.000 1.344 102 Q HN 0.555 nan 8.270 nan 0.000 0.452 103 L N 1.189 122.433 121.223 0.036 0.000 2.346 103 L HA 0.609 4.949 4.340 0.000 0.000 0.276 103 L C -1.823 175.098 176.870 0.085 0.000 1.006 103 L CA -0.486 54.363 54.840 0.015 0.000 0.817 103 L CB 1.372 43.361 42.059 -0.118 0.000 1.272 103 L HN 0.607 nan 8.230 nan 0.000 0.421 104 F N 4.349 124.224 119.950 -0.126 0.000 2.513 104 F HA 0.616 5.143 4.527 0.000 0.000 0.358 104 F C -0.327 175.398 175.800 -0.125 0.000 1.118 104 F CA -0.130 57.734 58.000 -0.225 0.000 1.037 104 F CB 1.351 40.111 39.000 -0.401 0.000 1.276 104 F HN 0.552 nan 8.300 nan 0.000 0.446 105 S N 2.210 117.611 115.700 -0.500 0.000 2.621 105 S HA 0.376 4.846 4.470 0.000 0.000 0.302 105 S C 0.978 175.280 174.600 -0.497 0.000 1.093 105 S CA 0.020 58.003 58.200 -0.361 0.000 1.017 105 S CB 1.452 64.528 63.200 -0.207 0.000 1.077 105 S HN 0.715 nan 8.310 nan 0.000 0.517 106 S N 2.583 118.099 115.700 -0.307 0.000 2.507 106 S HA -0.078 4.392 4.470 0.000 0.000 0.235 106 S C 1.280 175.754 174.600 -0.211 0.000 0.988 106 S CA 0.641 58.681 58.200 -0.265 0.000 0.944 106 S CB -0.483 62.629 63.200 -0.147 0.000 0.762 106 S HN 0.801 nan 8.310 nan 0.000 0.526 107 Q N -0.618 119.081 119.800 -0.169 0.000 2.364 107 Q HA 0.144 4.484 4.340 0.000 0.000 0.207 107 Q C -0.563 175.428 176.000 -0.014 0.000 0.970 107 Q CA 0.737 56.487 55.803 -0.088 0.000 0.888 107 Q CB -0.003 28.692 28.738 -0.070 0.000 0.951 107 Q HN 0.739 nan 8.270 nan 0.000 0.469 108 Y N -0.511 119.608 120.300 -0.302 0.000 2.482 108 Y HA 0.185 4.735 4.550 0.000 0.000 0.334 108 Y C -2.214 173.400 175.900 -0.476 0.000 1.091 108 Y CA -2.455 55.456 58.100 -0.315 0.000 1.027 108 Y CB 1.839 40.177 38.460 -0.202 0.000 1.306 108 Y HN -0.183 nan 8.280 nan 0.000 0.446 109 P HA -0.010 nan 4.420 nan 0.000 0.239 109 P C -0.609 176.351 177.300 -0.566 0.000 1.184 109 P CA 1.089 63.717 63.100 -0.788 0.000 0.760 109 P CB 0.114 31.211 31.700 -1.006 0.000 0.884 110 F N -1.002 118.914 119.950 -0.056 0.000 2.556 110 F HA 0.400 4.928 4.527 0.000 0.000 0.327 110 F C 1.016 176.996 175.800 0.301 0.000 1.059 110 F CA -1.784 56.330 58.000 0.189 0.000 0.953 110 F CB 0.061 39.133 39.000 0.119 0.000 1.227 110 F HN -0.237 nan 8.300 nan 0.000 0.478 111 H N 0.061 119.451 119.070 0.532 0.000 2.764 111 H HA 0.523 5.079 4.556 0.000 0.000 0.341 111 H C -0.732 174.734 175.328 0.230 0.000 1.072 111 H CA 0.298 56.559 56.048 0.357 0.000 1.444 111 H CB 0.776 30.646 29.762 0.181 0.000 1.458 111 H HN 0.260 nan 8.280 nan 0.000 0.572 112 V N 6.443 126.504 119.914 0.244 0.000 2.588 112 V HA 0.276 4.396 4.120 0.000 0.000 0.304 112 V C -2.301 173.805 176.094 0.020 0.000 1.042 112 V CA -2.090 60.277 62.300 0.112 0.000 0.877 112 V CB 1.869 33.716 31.823 0.041 0.000 0.996 112 V HN 0.704 nan 8.190 nan 0.000 0.425 113 P HA 0.338 nan 4.420 nan 0.000 0.276 113 P C 0.307 177.532 177.300 -0.126 0.000 1.235 113 P CA 0.027 63.089 63.100 -0.063 0.000 0.772 113 P CB 0.868 32.547 31.700 -0.036 0.000 0.871 114 L N 2.593 123.683 121.223 -0.220 0.000 2.388 114 L HA 0.271 4.611 4.340 0.000 0.000 0.209 114 L C 0.459 177.243 176.870 -0.145 0.000 1.061 114 L CA 0.592 55.231 54.840 -0.336 0.000 0.834 114 L CB -0.029 41.555 42.059 -0.791 0.000 1.029 114 L HN 0.263 nan 8.230 nan 0.000 0.473 115 L N -0.915 120.165 121.223 -0.238 0.000 2.482 115 L HA 0.502 4.842 4.340 0.000 0.000 0.263 115 L C -1.171 175.475 176.870 -0.373 0.000 0.957 115 L CA -0.289 54.339 54.840 -0.353 0.000 0.836 115 L CB 2.303 43.933 42.059 -0.716 0.000 1.324 115 L HN -0.165 nan 8.230 nan 0.000 0.406 116 S N 0.589 116.184 115.700 -0.175 0.000 2.548 116 S HA 0.742 5.212 4.470 0.000 0.000 0.276 116 S C -1.048 173.649 174.600 0.163 0.000 1.129 116 S CA -0.828 57.385 58.200 0.020 0.000 0.931 116 S CB 2.067 65.298 63.200 0.051 0.000 1.068 116 S HN 0.467 nan 8.310 nan 0.000 0.480 117 S N 2.037 117.896 115.700 0.265 0.000 2.532 117 S HA 0.617 5.087 4.470 0.000 0.000 0.299 117 S C -0.964 173.730 174.600 0.156 0.000 1.105 117 S CA -0.877 57.470 58.200 0.245 0.000 1.018 117 S CB 1.509 64.888 63.200 0.298 0.000 1.021 117 S HN 0.716 nan 8.310 nan 0.000 0.483 118 Q N 1.248 121.112 119.800 0.106 0.000 2.423 118 Q HA 0.782 5.122 4.340 0.000 0.000 0.278 118 Q C -1.198 174.790 176.000 -0.020 0.000 1.097 118 Q CA -1.135 54.664 55.803 -0.008 0.000 0.809 118 Q CB 2.278 31.062 28.738 0.077 0.000 1.391 118 Q HN 0.410 nan 8.270 nan 0.000 0.428 119 K N 1.193 121.493 120.400 -0.167 0.000 2.557 119 K HA 0.568 4.888 4.320 0.000 0.000 0.261 119 K C -2.112 174.321 176.600 -0.278 0.000 0.932 119 K CA -0.424 55.745 56.287 -0.195 0.000 0.829 119 K CB 1.995 34.332 32.500 -0.270 0.000 1.358 119 K HN 0.617 nan 8.250 nan 0.000 0.430 120 M N 3.832 123.298 119.600 -0.223 0.000 2.227 120 M HA 0.551 5.032 4.480 0.000 0.000 0.335 120 M C -1.639 174.413 176.300 -0.413 0.000 1.053 120 M CA -0.712 54.426 55.300 -0.270 0.000 0.973 120 M CB 1.841 34.370 32.600 -0.119 0.000 1.623 120 M HN 0.342 nan 8.290 nan 0.000 0.434 121 V N 5.696 125.231 119.914 -0.632 0.000 2.495 121 V HA 0.409 4.529 4.120 0.000 0.000 0.298 121 V C -1.435 174.174 176.094 -0.808 0.000 1.031 121 V CA -0.463 61.406 62.300 -0.719 0.000 0.871 121 V CB 1.719 32.872 31.823 -1.115 0.000 0.988 121 V HN 0.702 nan 8.190 nan 0.000 0.432 122 Y N 5.224 125.306 120.300 -0.363 0.000 2.717 122 Y HA 0.436 4.986 4.550 0.000 0.000 0.329 122 Y C -1.907 173.853 175.900 -0.234 0.000 1.017 122 Y CA -2.469 55.483 58.100 -0.247 0.000 1.275 122 Y CB 0.730 39.097 38.460 -0.155 0.000 1.109 122 Y HN 0.536 nan 8.280 nan 0.000 0.511 123 P HA 0.114 nan 4.420 nan 0.000 0.265 123 P C 0.358 177.681 177.300 0.039 0.000 1.193 123 P CA -0.012 63.046 63.100 -0.070 0.000 0.765 123 P CB 0.964 32.651 31.700 -0.023 0.000 0.823 124 G N 2.131 110.977 108.800 0.076 0.000 2.410 124 G HA2 0.443 4.403 3.960 0.000 0.000 0.330 124 G HA3 0.443 4.403 3.960 0.000 0.000 0.330 124 G C -0.943 173.988 174.900 0.052 0.000 1.142 124 G CA -0.636 44.499 45.100 0.057 0.000 0.902 124 G HN 0.537 nan 8.290 nan 0.000 0.491 125 L N 1.120 122.360 121.223 0.029 0.000 2.597 125 L HA 0.227 4.567 4.340 0.000 0.000 0.271 125 L C 1.160 178.016 176.870 -0.023 0.000 1.157 125 L CA 0.838 55.683 54.840 0.009 0.000 0.928 125 L CB 0.494 42.559 42.059 0.009 0.000 1.216 125 L HN 0.837 nan 8.230 nan 0.000 0.481 126 Q N 1.364 121.121 119.800 -0.072 0.000 2.301 126 Q HA -0.247 4.093 4.340 0.000 0.000 0.163 126 Q C -0.433 175.509 176.000 -0.097 0.000 0.576 126 Q CA 1.995 57.709 55.803 -0.147 0.000 1.368 126 Q CB -1.219 27.444 28.738 -0.125 0.000 1.325 126 Q HN 0.839 nan 8.270 nan 0.000 0.946 127 E N 2.298 122.486 120.200 -0.020 0.000 2.152 127 E HA 0.336 4.686 4.350 0.000 0.000 0.285 127 E C -2.239 174.395 176.600 0.057 0.000 1.043 127 E CA -1.622 54.788 56.400 0.017 0.000 0.839 127 E CB 0.800 30.529 29.700 0.048 0.000 1.069 127 E HN 0.198 nan 8.360 nan 0.000 0.399 128 P HA 0.044 nan 4.420 nan 0.000 0.275 128 P C -0.750 176.585 177.300 0.059 0.000 1.227 128 P CA -0.430 62.648 63.100 -0.038 0.000 0.781 128 P CB 0.578 32.223 31.700 -0.091 0.000 0.906 129 W N 2.964 124.272 121.300 0.013 0.000 2.639 129 W HA 0.742 5.402 4.660 -0.000 0.000 0.347 129 W C -2.111 174.439 176.519 0.052 0.000 1.067 129 W CA -1.314 56.044 57.345 0.022 0.000 1.218 129 W CB 1.023 30.479 29.460 -0.006 0.000 1.393 129 W HN 0.161 nan 8.180 nan 0.000 0.557 130 L N 2.599 124.027 121.223 0.342 0.000 2.470 130 L HA 0.326 4.666 4.340 0.000 0.000 0.268 130 L C -1.463 175.645 176.870 0.397 0.000 0.964 130 L CA -0.557 54.429 54.840 0.243 0.000 0.839 130 L CB 2.468 44.592 42.059 0.109 0.000 1.276 130 L HN 0.656 nan 8.230 nan 0.000 0.403 131 H N 1.346 120.601 119.070 0.309 0.000 2.851 131 H HA 0.656 5.213 4.556 0.000 0.000 0.372 131 H C -1.373 174.087 175.328 0.221 0.000 1.158 131 H CA -0.340 55.865 56.048 0.262 0.000 1.159 131 H CB 2.223 32.158 29.762 0.289 0.000 1.757 131 H HN 0.452 nan 8.280 nan 0.000 0.546 132 S N 3.911 119.291 115.700 -0.533 0.000 2.513 132 S HA 0.632 5.102 4.470 0.000 0.000 0.299 132 S C -0.875 173.502 174.600 -0.371 0.000 1.087 132 S CA -0.833 57.184 58.200 -0.304 0.000 1.012 132 S CB 1.115 64.226 63.200 -0.149 0.000 1.044 132 S HN 0.544 nan 8.310 nan 0.000 0.485 133 M N 2.982 122.507 119.600 -0.125 0.000 2.386 133 M HA 0.475 4.955 4.480 0.000 0.000 0.293 133 M C -1.742 174.563 176.300 0.008 0.000 1.120 133 M CA -0.566 54.728 55.300 -0.010 0.000 0.909 133 M CB 2.236 34.896 32.600 0.100 0.000 1.661 133 M HN 0.805 nan 8.290 nan 0.000 0.452 134 Y N 3.084 123.342 120.300 -0.070 0.000 2.524 134 Y HA 0.652 5.202 4.550 0.000 0.000 0.347 134 Y C -1.258 174.667 175.900 0.041 0.000 1.005 134 Y CA -0.425 57.632 58.100 -0.071 0.000 1.025 134 Y CB 1.607 40.088 38.460 0.035 0.000 1.275 134 Y HN 0.738 nan 8.280 nan 0.000 0.460 135 H N 2.160 120.894 119.070 -0.560 0.000 3.079 135 H HA 0.788 5.344 4.556 0.000 0.000 0.356 135 H C -1.462 173.664 175.328 -0.338 0.000 1.221 135 H CA -1.347 54.560 56.048 -0.234 0.000 1.185 135 H CB 1.922 31.655 29.762 -0.048 0.000 1.882 135 H HN 1.013 nan 8.280 nan 0.000 0.543 136 G N 0.161 109.036 108.800 0.126 0.000 2.733 136 G HA2 0.650 4.611 3.960 0.000 0.000 0.297 136 G HA3 0.650 4.611 3.960 0.000 0.000 0.297 136 G C -1.867 172.924 174.900 -0.182 0.000 1.452 136 G CA -0.177 44.885 45.100 -0.064 0.000 0.940 136 G HN 0.929 nan 8.290 nan 0.000 0.547 137 A N -0.194 122.253 122.820 -0.622 0.000 2.599 137 A HA 1.022 5.342 4.320 0.000 0.000 0.290 137 A C -0.581 176.522 177.584 -0.802 0.000 1.101 137 A CA -0.026 51.703 52.037 -0.513 0.000 0.674 137 A CB 1.092 19.803 19.000 -0.481 0.000 1.277 137 A HN 2.435 nan 8.150 nan 0.000 0.419 138 A N 0.052 122.490 122.820 -0.636 0.000 2.305 138 A HA 0.873 5.193 4.320 0.000 0.000 0.322 138 A C -1.053 176.076 177.584 -0.758 0.000 1.187 138 A CA -0.219 51.562 52.037 -0.426 0.000 0.825 138 A CB 0.032 18.998 19.000 -0.057 0.000 1.164 138 A HN 0.974 nan 8.150 nan 0.000 0.498 139 F N -0.540 119.433 119.950 0.039 0.000 2.613 139 F HA 0.421 4.948 4.527 0.000 0.000 0.314 139 F C 0.260 176.111 175.800 0.084 0.000 1.075 139 F CA -0.495 57.529 58.000 0.040 0.000 0.945 139 F CB 2.190 41.194 39.000 0.008 0.000 1.310 139 F HN 0.526 nan 8.300 nan 0.000 0.467 140 Q N 2.448 122.409 119.800 0.267 0.000 2.406 140 Q HA 0.499 4.840 4.340 0.000 0.000 0.242 140 Q C -1.023 175.083 176.000 0.176 0.000 1.036 140 Q CA -0.228 55.685 55.803 0.183 0.000 0.904 140 Q CB 0.907 29.712 28.738 0.113 0.000 1.244 140 Q HN 0.458 nan 8.270 nan 0.000 0.478 141 L N 1.135 122.492 121.223 0.223 0.000 2.358 141 L HA 0.581 4.922 4.340 0.000 0.000 0.268 141 L C 0.211 177.147 176.870 0.110 0.000 1.032 141 L CA -0.719 54.203 54.840 0.138 0.000 0.805 141 L CB 1.845 43.965 42.059 0.102 0.000 1.253 141 L HN 0.412 nan 8.230 nan 0.000 0.452 142 T N 0.428 115.003 114.554 0.036 0.000 2.855 142 T HA 0.190 4.540 4.350 0.000 0.000 0.281 142 T C -0.379 174.319 174.700 -0.003 0.000 1.007 142 T CA -0.466 61.647 62.100 0.020 0.000 1.009 142 T CB 1.618 70.480 68.868 -0.010 0.000 0.983 142 T HN 0.527 nan 8.240 nan 0.000 0.455 143 Q N 1.129 120.932 119.800 0.005 0.000 2.310 143 Q HA 0.243 4.583 4.340 0.000 0.000 0.315 143 Q C 1.259 177.242 176.000 -0.029 0.000 1.081 143 Q CA 1.513 57.306 55.803 -0.017 0.000 0.981 143 Q CB -0.226 28.508 28.738 -0.008 0.000 1.184 143 Q HN 1.040 nan 8.270 nan 0.000 0.389 144 G N 3.146 111.925 108.800 -0.036 0.000 2.299 144 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 144 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 144 G C -0.339 174.553 174.900 -0.014 0.000 1.027 144 G CA 0.080 45.168 45.100 -0.020 0.000 0.619 144 G HN 0.745 nan 8.290 nan 0.000 0.513 145 D N 1.610 121.988 120.400 -0.036 0.000 2.419 145 D HA 0.416 5.056 4.640 0.000 0.000 0.236 145 D C 0.849 177.158 176.300 0.015 0.000 1.165 145 D CA 0.736 54.717 54.000 -0.032 0.000 0.882 145 D CB 0.357 41.120 40.800 -0.060 0.000 1.201 145 D HN 0.606 nan 8.370 nan 0.000 0.443 146 Q N 0.557 120.398 119.800 0.069 0.000 2.340 146 Q HA 0.562 4.902 4.340 0.000 0.000 0.268 146 Q C -0.721 175.347 176.000 0.113 0.000 1.031 146 Q CA -0.701 55.169 55.803 0.112 0.000 0.804 146 Q CB 2.051 30.892 28.738 0.172 0.000 1.286 146 Q HN 0.264 nan 8.270 nan 0.000 0.448 147 L N 1.980 123.271 121.223 0.112 0.000 2.296 147 L HA 0.627 4.967 4.340 0.000 0.000 0.286 147 L C -0.181 176.829 176.870 0.233 0.000 1.023 147 L CA -0.371 54.554 54.840 0.141 0.000 0.812 147 L CB 1.468 43.598 42.059 0.117 0.000 1.223 147 L HN 0.747 nan 8.230 nan 0.000 0.421 148 S N 0.373 116.165 115.700 0.153 0.000 2.651 148 S HA 0.832 5.302 4.470 0.000 0.000 0.279 148 S C -0.549 173.977 174.600 -0.124 0.000 1.148 148 S CA -0.747 57.505 58.200 0.087 0.000 0.837 148 S CB 2.109 65.394 63.200 0.143 0.000 1.138 148 S HN 0.570 nan 8.310 nan 0.000 0.478 149 T N -1.204 113.276 114.554 -0.123 0.000 2.908 149 T HA 0.741 5.091 4.350 0.000 0.000 0.290 149 T C -1.051 173.662 174.700 0.022 0.000 1.034 149 T CA -0.553 61.447 62.100 -0.168 0.000 1.010 149 T CB 1.342 70.114 68.868 -0.160 0.000 1.068 149 T HN 1.027 nan 8.240 nan 0.000 0.481 150 H N -0.075 118.944 119.070 -0.086 0.000 2.667 150 H HA 0.639 5.195 4.556 0.000 0.000 0.353 150 H C -1.299 174.085 175.328 0.094 0.000 1.072 150 H CA -0.306 55.736 56.048 -0.011 0.000 1.214 150 H CB 1.972 31.708 29.762 -0.043 0.000 1.600 150 H HN 0.791 nan 8.280 nan 0.000 0.527 151 T N 4.840 119.121 114.554 -0.455 0.000 2.886 151 T HA 0.240 4.590 4.350 0.000 0.000 0.292 151 T C -1.183 173.313 174.700 -0.340 0.000 1.012 151 T CA -0.930 61.065 62.100 -0.176 0.000 0.982 151 T CB 1.109 70.012 68.868 0.057 0.000 1.018 151 T HN 0.564 nan 8.240 nan 0.000 0.451 152 D N 1.919 122.248 120.400 -0.118 0.000 2.427 152 D HA 0.510 5.150 4.640 0.000 0.000 0.226 152 D C 0.864 177.146 176.300 -0.030 0.000 1.076 152 D CA 0.143 54.121 54.000 -0.037 0.000 0.849 152 D CB 1.456 42.317 40.800 0.102 0.000 1.052 152 D HN 0.979 nan 8.370 nan 0.000 0.515 153 G N 2.227 111.059 108.800 0.052 0.000 2.155 153 G HA2 -0.208 3.752 3.960 0.000 0.000 0.130 153 G HA3 -0.208 3.752 3.960 0.000 0.000 0.130 153 G C 1.194 176.308 174.900 0.357 0.000 1.027 153 G CA -0.375 44.803 45.100 0.130 0.000 0.705 153 G HN 0.529 nan 8.290 nan 0.000 0.496 154 I N 0.832 121.513 120.570 0.185 0.000 2.181 154 I HA -0.179 3.991 4.170 0.000 0.000 0.247 154 I C 0.170 176.317 176.117 0.050 0.000 1.081 154 I CA 2.052 63.404 61.300 0.087 0.000 1.340 154 I CB -0.748 37.238 38.000 -0.024 0.000 1.036 154 I HN 0.157 nan 8.210 nan 0.000 0.417 155 P HA -0.146 nan 4.420 nan 0.000 0.223 155 P C 0.982 178.152 177.300 -0.216 0.000 1.144 155 P CA 1.404 64.414 63.100 -0.150 0.000 0.783 155 P CB -0.096 31.458 31.700 -0.243 0.000 0.771 156 H N -2.038 117.126 119.070 0.158 0.000 2.542 156 H HA 0.230 4.786 4.556 0.000 0.000 0.283 156 H C 0.681 176.127 175.328 0.196 0.000 1.059 156 H CA -0.299 55.866 56.048 0.194 0.000 1.162 156 H CB 0.085 30.045 29.762 0.331 0.000 1.539 156 H HN 0.178 nan 8.280 nan 0.000 0.543 157 L N 1.481 122.792 121.223 0.147 0.000 2.426 157 L HA 0.061 4.401 4.340 0.000 0.000 0.271 157 L C 0.401 177.208 176.870 -0.105 0.000 1.169 157 L CA -0.313 54.453 54.840 -0.123 0.000 0.836 157 L CB 1.107 43.023 42.059 -0.238 0.000 1.112 157 L HN -0.133 nan 8.230 nan 0.000 0.465 158 V N 5.161 124.989 119.914 -0.143 0.000 2.270 158 V HA 0.183 4.303 4.120 0.000 0.000 0.263 158 V C 0.313 176.348 176.094 -0.098 0.000 1.066 158 V CA -0.356 61.888 62.300 -0.094 0.000 0.857 158 V CB 0.555 32.333 31.823 -0.076 0.000 1.099 158 V HN 0.457 nan 8.190 nan 0.000 0.476 159 L N 5.528 126.698 121.223 -0.088 0.000 2.407 159 L HA 0.421 4.761 4.340 0.000 0.000 0.282 159 L C 0.519 177.375 176.870 -0.025 0.000 1.110 159 L CA 0.613 55.409 54.840 -0.073 0.000 0.863 159 L CB 0.464 42.471 42.059 -0.087 0.000 1.207 159 L HN 0.810 nan 8.230 nan 0.000 0.454 160 S N 3.043 118.750 115.700 0.011 0.000 2.570 160 S HA 0.513 4.983 4.470 0.000 0.000 0.270 160 S C -2.301 172.362 174.600 0.106 0.000 1.149 160 S CA -1.086 57.142 58.200 0.046 0.000 0.837 160 S CB 2.186 65.411 63.200 0.041 0.000 1.124 160 S HN 0.281 nan 8.310 nan 0.000 0.465 161 P HA -0.033 nan 4.420 nan 0.000 0.222 161 P C 1.136 178.583 177.300 0.246 0.000 1.147 161 P CA 1.249 64.455 63.100 0.176 0.000 0.790 161 P CB -0.173 31.607 31.700 0.133 0.000 0.780 162 S N -1.607 114.214 115.700 0.203 0.000 2.548 162 S HA 0.015 4.485 4.470 0.000 0.000 0.215 162 S C 1.673 176.480 174.600 0.346 0.000 0.976 162 S CA 0.850 59.192 58.200 0.237 0.000 0.908 162 S CB -1.112 62.168 63.200 0.134 0.000 0.781 162 S HN 0.293 nan 8.310 nan 0.000 0.519 163 T N -1.147 113.564 114.554 0.262 0.000 3.038 163 T HA 0.328 4.678 4.350 0.000 0.000 0.244 163 T C 0.352 175.074 174.700 0.036 0.000 1.016 163 T CA 0.021 62.210 62.100 0.149 0.000 1.098 163 T CB -0.119 68.768 68.868 0.031 0.000 0.954 163 T HN 0.143 nan 8.240 nan 0.000 0.469 164 V N 3.580 123.553 119.914 0.099 0.000 2.325 164 V HA 0.672 4.792 4.120 0.000 0.000 0.280 164 V C -1.001 175.290 176.094 0.328 0.000 1.016 164 V CA -1.153 61.156 62.300 0.014 0.000 0.818 164 V CB 0.215 31.992 31.823 -0.076 0.000 1.019 164 V HN 0.593 nan 8.190 nan 0.000 0.434 165 F N 3.637 123.778 119.950 0.318 0.000 2.692 165 F HA 0.944 5.472 4.527 0.000 0.000 0.320 165 F C -1.526 174.289 175.800 0.025 0.000 1.123 165 F CA -1.811 56.329 58.000 0.234 0.000 0.961 165 F CB 1.886 41.005 39.000 0.198 0.000 1.383 165 F HN 0.288 nan 8.300 nan 0.000 0.483 166 F N 0.356 120.125 119.950 -0.302 0.000 2.635 166 F HA 0.810 5.337 4.527 0.000 0.000 0.314 166 F C -0.839 174.542 175.800 -0.698 0.000 1.119 166 F CA -0.898 56.688 58.000 -0.690 0.000 1.000 166 F CB 1.742 39.764 39.000 -1.630 0.000 1.278 166 F HN 1.066 nan 8.300 nan 0.000 0.446 167 G N 2.020 110.123 108.800 -1.162 0.000 2.608 167 G HA2 0.908 4.868 3.960 0.000 0.000 0.291 167 G HA3 0.908 4.868 3.960 0.000 0.000 0.291 167 G C -2.396 171.826 174.900 -1.130 0.000 1.425 167 G CA -0.276 44.062 45.100 -1.270 0.000 0.787 167 G HN 1.485 nan 8.290 nan 0.000 0.484 168 A N -0.916 121.523 122.820 -0.636 0.000 2.612 168 A HA 0.962 5.282 4.320 0.000 0.000 0.293 168 A C -1.532 176.206 177.584 0.256 0.000 1.075 168 A CA -0.527 51.376 52.037 -0.223 0.000 0.680 168 A CB 1.370 20.170 19.000 -0.334 0.000 1.279 168 A HN 2.228 nan 8.150 nan 0.000 0.411 169 F N -1.165 119.052 119.950 0.445 0.000 2.650 169 F HA 0.803 5.330 4.527 0.000 0.000 0.310 169 F C -0.112 175.952 175.800 0.441 0.000 1.112 169 F CA -0.746 57.552 58.000 0.496 0.000 0.986 169 F CB 0.973 40.197 39.000 0.375 0.000 1.285 169 F HN 1.038 nan 8.300 nan 0.000 0.440 170 A N 4.288 127.353 122.820 0.410 0.000 2.440 170 A HA 0.644 4.964 4.320 0.000 0.000 0.251 170 A C -0.186 177.443 177.584 0.075 0.000 1.089 170 A CA -0.499 51.397 52.037 -0.235 0.000 0.779 170 A CB 0.200 18.949 19.000 -0.418 0.000 1.022 170 A HN 0.852 nan 8.150 nan 0.000 0.492 171 L N 0.000 121.207 121.223 -0.027 0.000 2.949 171 L HA 0.000 4.340 4.340 0.000 0.000 0.249 171 L CA 0.000 54.893 54.840 0.089 0.000 0.813 171 L CB 0.000 42.098 42.059 0.065 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502