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 1vqm_1_J DATA FIRST_RESID 4 DATA SEQUENCE AEFDADVIVD ARDCIMGRVA SQVAEQALDG ETVAVVNAER AVITGREEQI DATA SEQUENCE VEKYEKRVDI GNDNGYFYPK RPDGIFKRTI RGMLPHKKQR GREAFESVRV DATA SEQUENCE YLGNPYDEDG EVLDGTSLDR LSNIKFVTLG EISETLGANK TW 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.609 177.584 0.042 0.000 1.274 4 A CA 0.000 52.050 52.037 0.022 0.000 0.836 4 A CB 0.000 19.013 19.000 0.021 0.000 0.831 5 E N -0.849 119.357 120.200 0.010 0.000 7.473 5 E HA -0.197 4.153 4.350 -0.000 0.000 0.374 5 E C -1.197 175.516 176.600 0.189 0.000 0.644 5 E CA 1.034 57.454 56.400 0.033 0.000 1.131 5 E CB -0.369 29.344 29.700 0.022 0.000 0.938 5 E HN 1.190 nan 8.360 nan 0.000 0.266 6 F N 4.115 124.067 119.950 0.002 0.000 2.902 6 F HA 0.198 4.725 4.527 -0.000 0.000 0.368 6 F C -0.519 175.367 175.800 0.143 0.000 1.202 6 F CA -1.070 56.988 58.000 0.097 0.000 1.109 6 F CB 0.922 40.040 39.000 0.198 0.000 1.418 6 F HN 0.195 nan 8.300 nan 0.000 0.527 7 D N 5.244 125.534 120.400 -0.182 0.000 2.482 7 D HA 0.186 4.826 4.640 -0.000 0.000 0.244 7 D C 0.196 176.289 176.300 -0.344 0.000 1.242 7 D CA 0.398 54.294 54.000 -0.173 0.000 1.097 7 D CB 0.583 41.301 40.800 -0.136 0.000 1.109 7 D HN 0.506 nan 8.370 nan 0.000 0.510 8 A N 1.987 124.666 122.820 -0.235 0.000 2.331 8 A HA 0.141 4.461 4.320 -0.000 0.000 0.283 8 A C 1.050 178.545 177.584 -0.149 0.000 1.142 8 A CA -0.595 51.297 52.037 -0.241 0.000 0.812 8 A CB 0.786 19.753 19.000 -0.055 0.000 1.074 8 A HN 0.235 nan 8.150 nan 0.000 0.497 9 D N 0.684 121.005 120.400 -0.131 0.000 2.317 9 D HA 0.066 4.706 4.640 -0.000 0.000 0.211 9 D C 0.108 176.359 176.300 -0.081 0.000 0.966 9 D CA 1.286 55.232 54.000 -0.090 0.000 0.876 9 D CB 0.229 40.986 40.800 -0.071 0.000 0.927 9 D HN 0.253 nan 8.370 nan 0.000 0.519 10 V N 1.127 120.990 119.914 -0.085 0.000 2.888 10 V HA 0.393 4.513 4.120 -0.000 0.000 0.309 10 V C -0.398 175.624 176.094 -0.121 0.000 1.114 10 V CA -0.779 61.471 62.300 -0.084 0.000 0.940 10 V CB 3.050 34.845 31.823 -0.047 0.000 1.021 10 V HN -0.146 nan 8.190 nan 0.000 0.426 11 I N 3.705 124.180 120.570 -0.158 0.000 2.448 11 I HA 0.436 4.606 4.170 -0.000 0.000 0.281 11 I C -0.660 175.377 176.117 -0.133 0.000 1.027 11 I CA -0.672 60.495 61.300 -0.222 0.000 1.111 11 I CB 1.933 39.702 38.000 -0.385 0.000 1.236 11 I HN 0.307 nan 8.210 nan 0.000 0.452 12 V N 4.635 124.492 119.914 -0.094 0.000 2.539 12 V HA 0.234 4.354 4.120 -0.000 0.000 0.292 12 V C -0.232 175.830 176.094 -0.054 0.000 1.045 12 V CA -0.370 61.895 62.300 -0.058 0.000 0.945 12 V CB 1.959 33.762 31.823 -0.034 0.000 0.993 12 V HN 0.590 nan 8.190 nan 0.000 0.464 13 D N 3.132 123.515 120.400 -0.029 0.000 2.373 13 D HA 0.522 5.162 4.640 -0.000 0.000 0.227 13 D C 0.572 176.880 176.300 0.014 0.000 1.091 13 D CA -0.189 53.803 54.000 -0.013 0.000 0.840 13 D CB 1.828 42.621 40.800 -0.010 0.000 1.060 13 D HN 0.579 nan 8.370 nan 0.000 0.502 14 A N 4.511 127.349 122.820 0.030 0.000 2.251 14 A HA 0.037 4.357 4.320 -0.000 0.000 0.209 14 A C 1.334 178.963 177.584 0.075 0.000 1.187 14 A CA -0.138 51.961 52.037 0.103 0.000 0.823 14 A CB -0.243 18.886 19.000 0.215 0.000 0.846 14 A HN 0.544 nan 8.150 nan 0.000 0.486 15 R N 1.118 121.641 120.500 0.038 0.000 2.504 15 R HA 0.004 4.344 4.340 -0.000 0.000 0.291 15 R C -0.655 175.645 176.300 0.000 0.000 0.974 15 R CA 0.593 56.707 56.100 0.023 0.000 1.077 15 R CB -0.186 30.125 30.300 0.018 0.000 0.926 15 R HN 0.363 nan 8.270 nan 0.000 0.407 16 D N 1.672 122.060 120.400 -0.019 0.000 2.811 16 D HA -0.197 4.443 4.640 -0.000 0.000 0.231 16 D C -0.955 175.293 176.300 -0.086 0.000 1.157 16 D CA 1.001 54.951 54.000 -0.083 0.000 0.716 16 D CB -1.372 39.376 40.800 -0.086 0.000 1.077 16 D HN 0.393 nan 8.370 nan 0.000 0.428 17 C N 0.279 119.556 119.300 -0.038 0.000 2.456 17 C HA 0.543 5.003 4.460 -0.000 0.000 0.325 17 C C 1.137 176.108 174.990 -0.031 0.000 1.217 17 C CA -0.988 58.016 59.018 -0.022 0.000 1.687 17 C CB 1.099 28.858 27.740 0.032 0.000 2.270 17 C HN 0.198 nan 8.230 nan 0.000 0.499 18 I N 4.165 124.709 120.570 -0.044 0.000 2.576 18 I HA -0.054 4.116 4.170 -0.000 0.000 0.288 18 I C 1.691 177.766 176.117 -0.069 0.000 1.126 18 I CA 0.323 61.590 61.300 -0.055 0.000 1.362 18 I CB 0.294 38.267 38.000 -0.044 0.000 1.419 18 I HN 0.855 nan 8.210 nan 0.000 0.533 19 M N 5.402 124.914 119.600 -0.148 0.000 2.151 19 M HA -0.252 4.228 4.480 -0.000 0.000 0.256 19 M C 2.063 178.207 176.300 -0.260 0.000 1.072 19 M CA 2.755 57.841 55.300 -0.357 0.000 1.090 19 M CB -0.405 31.903 32.600 -0.487 0.000 1.294 19 M HN 0.767 nan 8.290 nan 0.000 0.415 20 G N -0.350 108.363 108.800 -0.146 0.000 2.450 20 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 20 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 20 G C 1.509 176.395 174.900 -0.024 0.000 1.130 20 G CA 0.938 45.995 45.100 -0.073 0.000 0.760 20 G HN 0.531 nan 8.290 nan 0.000 0.557 21 R N -0.539 119.952 120.500 -0.016 0.000 2.119 21 R HA 0.089 4.429 4.340 -0.000 0.000 0.222 21 R C 2.599 178.924 176.300 0.041 0.000 1.088 21 R CA 0.693 56.799 56.100 0.010 0.000 0.984 21 R CB -0.202 30.100 30.300 0.003 0.000 0.884 21 R HN 0.304 nan 8.270 nan 0.000 0.447 22 V N 0.757 120.711 119.914 0.065 0.000 2.379 22 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 22 V C 2.373 178.575 176.094 0.181 0.000 1.044 22 V CA 1.818 64.203 62.300 0.142 0.000 1.036 22 V CB -0.522 31.462 31.823 0.269 0.000 0.664 22 V HN 0.359 nan 8.190 nan 0.000 0.453 23 A N -0.274 122.654 122.820 0.180 0.000 1.865 23 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 23 A C 2.567 180.228 177.584 0.128 0.000 1.191 23 A CA 2.387 54.545 52.037 0.203 0.000 0.623 23 A CB -1.025 18.039 19.000 0.107 0.000 0.826 23 A HN 0.488 nan 8.150 nan 0.000 0.444 24 S N -1.073 114.674 115.700 0.079 0.000 2.402 24 S HA -0.255 4.215 4.470 -0.000 0.000 0.233 24 S C 2.098 176.736 174.600 0.063 0.000 1.030 24 S CA 1.946 60.182 58.200 0.061 0.000 1.003 24 S CB -0.329 62.895 63.200 0.039 0.000 0.813 24 S HN 0.683 nan 8.310 nan 0.000 0.477 25 Q N -0.476 119.365 119.800 0.069 0.000 2.204 25 Q HA 0.084 4.424 4.340 -0.000 0.000 0.198 25 Q C 2.193 178.233 176.000 0.065 0.000 0.946 25 Q CA 1.092 56.930 55.803 0.058 0.000 0.859 25 Q CB 0.057 28.825 28.738 0.050 0.000 0.946 25 Q HN 0.464 nan 8.270 nan 0.000 0.474 26 V N 0.813 120.779 119.914 0.087 0.000 2.515 26 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 26 V C 2.148 178.297 176.094 0.091 0.000 1.058 26 V CA 1.716 64.066 62.300 0.084 0.000 1.064 26 V CB -0.763 31.120 31.823 0.101 0.000 0.675 26 V HN 0.350 nan 8.190 nan 0.000 0.461 27 A N 0.339 123.221 122.820 0.103 0.000 1.873 27 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 27 A C 2.215 179.847 177.584 0.080 0.000 1.186 27 A CA 1.843 53.944 52.037 0.105 0.000 0.616 27 A CB -0.466 18.596 19.000 0.102 0.000 0.823 27 A HN 0.553 nan 8.150 nan 0.000 0.442 28 E N 0.238 120.476 120.200 0.064 0.000 2.058 28 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 28 E C 2.100 178.727 176.600 0.045 0.000 0.997 28 E CA 2.077 58.506 56.400 0.049 0.000 0.801 28 E CB -0.333 29.391 29.700 0.040 0.000 0.746 28 E HN 0.718 nan 8.360 nan 0.000 0.450 29 Q N -0.522 119.305 119.800 0.044 0.000 2.123 29 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 29 Q C 2.254 178.278 176.000 0.041 0.000 0.966 29 Q CA 1.131 56.956 55.803 0.035 0.000 0.845 29 Q CB -0.170 28.586 28.738 0.029 0.000 0.907 29 Q HN 0.414 nan 8.270 nan 0.000 0.439 30 A N 0.987 123.842 122.820 0.058 0.000 1.940 30 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 30 A C 2.022 179.645 177.584 0.065 0.000 1.176 30 A CA 1.107 53.184 52.037 0.068 0.000 0.631 30 A CB -0.603 18.456 19.000 0.098 0.000 0.814 30 A HN 0.290 nan 8.150 nan 0.000 0.446 31 L N -0.677 120.584 121.223 0.064 0.000 2.217 31 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 31 L C 1.082 177.976 176.870 0.040 0.000 1.107 31 L CA 0.858 55.732 54.840 0.056 0.000 0.783 31 L CB -0.283 41.809 42.059 0.054 0.000 0.919 31 L HN 0.270 nan 8.230 nan 0.000 0.442 32 D N 0.077 120.497 120.400 0.034 0.000 2.324 32 D HA 0.073 4.713 4.640 -0.000 0.000 0.235 32 D C 1.459 177.770 176.300 0.018 0.000 1.095 32 D CA 0.912 54.926 54.000 0.023 0.000 0.871 32 D CB 0.492 41.304 40.800 0.019 0.000 0.906 32 D HN 0.384 nan 8.370 nan 0.000 0.522 33 G N 0.945 109.759 108.800 0.023 0.000 2.141 33 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 33 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 33 G C 0.129 175.032 174.900 0.005 0.000 0.982 33 G CA -0.312 44.797 45.100 0.015 0.000 0.662 33 G HN 0.194 nan 8.290 nan 0.000 0.527 34 E N 0.866 121.071 120.200 0.009 0.000 2.301 34 E HA 0.453 4.803 4.350 -0.000 0.000 0.275 34 E C -0.012 176.585 176.600 -0.004 0.000 1.030 34 E CA -0.061 56.336 56.400 -0.005 0.000 0.852 34 E CB 1.094 30.794 29.700 -0.001 0.000 1.060 34 E HN 0.138 nan 8.360 nan 0.000 0.401 35 T N 2.105 116.632 114.554 -0.045 0.000 2.727 35 T HA 0.329 4.679 4.350 -0.000 0.000 0.298 35 T C 0.023 174.712 174.700 -0.017 0.000 0.942 35 T CA -0.459 61.597 62.100 -0.074 0.000 0.997 35 T CB 0.427 69.139 68.868 -0.260 0.000 0.917 35 T HN 0.079 nan 8.240 nan 0.000 0.487 36 V N 2.528 122.506 119.914 0.106 0.000 2.513 36 V HA 0.821 4.941 4.120 -0.000 0.000 0.299 36 V C 0.011 176.259 176.094 0.256 0.000 1.035 36 V CA -1.091 61.280 62.300 0.118 0.000 0.889 36 V CB 1.697 33.558 31.823 0.063 0.000 0.988 36 V HN 0.976 nan 8.190 nan 0.000 0.440 37 A N 4.132 127.058 122.820 0.175 0.000 2.310 37 A HA 0.764 5.084 4.320 -0.000 0.000 0.304 37 A C -0.787 176.825 177.584 0.047 0.000 1.231 37 A CA -0.482 51.694 52.037 0.231 0.000 0.799 37 A CB 1.206 20.403 19.000 0.328 0.000 1.162 37 A HN 0.638 nan 8.150 nan 0.000 0.486 38 V N 3.512 123.411 119.914 -0.025 0.000 2.432 38 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 38 V C 0.231 176.286 176.094 -0.065 0.000 1.043 38 V CA -0.219 61.981 62.300 -0.166 0.000 0.925 38 V CB 1.177 32.698 31.823 -0.503 0.000 0.985 38 V HN 0.643 nan 8.190 nan 0.000 0.466 39 V N 4.677 124.565 119.914 -0.044 0.000 2.881 39 V HA 0.508 4.628 4.120 -0.000 0.000 0.316 39 V C 0.367 176.459 176.094 -0.003 0.000 1.070 39 V CA -0.854 61.463 62.300 0.027 0.000 0.976 39 V CB 1.873 33.712 31.823 0.026 0.000 1.038 39 V HN 1.029 nan 8.190 nan 0.000 0.446 40 N N 1.663 120.380 118.700 0.028 0.000 2.727 40 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 40 N C 0.986 176.495 175.510 -0.002 0.000 1.040 40 N CA 0.876 53.938 53.050 0.018 0.000 0.712 40 N CB -0.839 37.664 38.487 0.026 0.000 0.912 40 N HN 0.908 nan 8.380 nan 0.000 0.545 41 A N 0.822 123.621 122.820 -0.034 0.000 1.972 41 A HA -0.202 4.117 4.320 -0.000 0.000 0.219 41 A C 2.007 179.569 177.584 -0.037 0.000 1.169 41 A CA 1.651 53.693 52.037 0.008 0.000 0.635 41 A CB -0.144 18.830 19.000 -0.043 0.000 0.810 41 A HN 0.580 nan 8.150 nan 0.000 0.446 42 E N 0.551 120.635 120.200 -0.193 0.000 2.333 42 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 42 E C 1.286 177.792 176.600 -0.157 0.000 1.007 42 E CA 1.040 57.216 56.400 -0.374 0.000 0.845 42 E CB -0.328 28.932 29.700 -0.734 0.000 0.766 42 E HN 0.681 nan 8.360 nan 0.000 0.507 43 R N 0.475 120.948 120.500 -0.045 0.000 2.432 43 R HA 0.359 4.699 4.340 -0.000 0.000 0.260 43 R C 0.638 176.958 176.300 0.033 0.000 0.935 43 R CA 0.253 56.361 56.100 0.014 0.000 1.080 43 R CB 0.712 31.032 30.300 0.034 0.000 1.155 43 R HN 0.093 nan 8.270 nan 0.000 0.531 44 A N 1.126 123.977 122.820 0.051 0.000 2.386 44 A HA 0.333 4.653 4.320 -0.000 0.000 0.246 44 A C -0.081 177.508 177.584 0.008 0.000 1.089 44 A CA -0.086 51.994 52.037 0.072 0.000 0.790 44 A CB 0.831 19.935 19.000 0.173 0.000 1.042 44 A HN 0.063 nan 8.150 nan 0.000 0.497 45 V N 1.694 121.595 119.914 -0.022 0.000 2.962 45 V HA 0.719 4.839 4.120 -0.000 0.000 0.313 45 V C -0.914 175.166 176.094 -0.023 0.000 1.099 45 V CA -0.742 61.556 62.300 -0.004 0.000 0.971 45 V CB 1.838 33.626 31.823 -0.058 0.000 1.028 45 V HN 0.916 nan 8.190 nan 0.000 0.430 46 I N 4.080 124.671 120.570 0.036 0.000 2.478 46 I HA 0.543 4.713 4.170 -0.000 0.000 0.287 46 I C 0.021 176.200 176.117 0.104 0.000 1.042 46 I CA -0.041 61.278 61.300 0.032 0.000 1.067 46 I CB 2.104 40.111 38.000 0.011 0.000 1.233 46 I HN 0.694 nan 8.210 nan 0.000 0.431 47 T N 5.278 119.883 114.554 0.086 0.000 2.813 47 T HA 0.685 5.035 4.350 -0.000 0.000 0.297 47 T C 0.250 175.008 174.700 0.096 0.000 1.036 47 T CA 0.662 62.835 62.100 0.121 0.000 1.044 47 T CB 1.202 70.114 68.868 0.073 0.000 0.993 47 T HN 1.152 nan 8.240 nan 0.000 0.535 48 G N 0.723 109.581 108.800 0.096 0.000 2.373 48 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.634 48 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.634 48 G C -0.812 174.113 174.900 0.041 0.000 1.267 48 G CA -0.987 44.149 45.100 0.060 0.000 1.008 48 G HN 0.787 nan 8.290 nan 0.000 0.497 49 R N 0.606 121.121 120.500 0.026 0.000 2.296 49 R HA 0.328 4.668 4.340 -0.000 0.000 0.323 49 R C 1.551 177.856 176.300 0.008 0.000 1.067 49 R CA 0.624 56.729 56.100 0.009 0.000 0.946 49 R CB 0.418 30.722 30.300 0.007 0.000 0.991 49 R HN 0.771 nan 8.270 nan 0.000 0.448 50 E N 3.076 123.269 120.200 -0.012 0.000 2.114 50 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 50 E C 0.582 177.186 176.600 0.006 0.000 1.008 50 E CA 2.002 58.395 56.400 -0.012 0.000 0.810 50 E CB 0.284 29.959 29.700 -0.041 0.000 0.739 50 E HN 0.688 nan 8.360 nan 0.000 0.456 51 E N 0.204 120.405 120.200 0.002 0.000 2.077 51 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 51 E C 2.011 178.622 176.600 0.019 0.000 0.989 51 E CA 1.810 58.215 56.400 0.008 0.000 0.800 51 E CB -0.248 29.453 29.700 0.001 0.000 0.746 51 E HN 0.498 nan 8.360 nan 0.000 0.452 52 Q N 0.441 120.253 119.800 0.019 0.000 2.123 52 Q HA -0.043 4.297 4.340 -0.000 0.000 0.199 52 Q C 1.976 178.003 176.000 0.045 0.000 0.966 52 Q CA 1.318 57.134 55.803 0.021 0.000 0.845 52 Q CB -0.473 28.273 28.738 0.013 0.000 0.907 52 Q HN 0.313 nan 8.270 nan 0.000 0.439 53 I N 0.380 120.991 120.570 0.070 0.000 2.127 53 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 53 I C 2.082 178.331 176.117 0.220 0.000 1.075 53 I CA 1.137 62.523 61.300 0.144 0.000 1.334 53 I CB -0.265 37.807 38.000 0.120 0.000 1.040 53 I HN 0.134 nan 8.210 nan 0.000 0.405 54 V N 0.366 120.357 119.914 0.129 0.000 2.490 54 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 54 V C 2.371 178.537 176.094 0.120 0.000 1.061 54 V CA 1.778 64.155 62.300 0.127 0.000 1.064 54 V CB -0.646 31.212 31.823 0.057 0.000 0.670 54 V HN 0.434 nan 8.190 nan 0.000 0.461 55 E N -0.012 120.229 120.200 0.069 0.000 2.110 55 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 55 E C 2.323 178.924 176.600 0.002 0.000 0.988 55 E CA 1.337 57.754 56.400 0.028 0.000 0.804 55 E CB -0.038 29.666 29.700 0.007 0.000 0.745 55 E HN 0.552 nan 8.360 nan 0.000 0.458 56 K N -0.369 120.032 120.400 0.001 0.000 2.025 56 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 56 K C 1.761 178.237 176.600 -0.207 0.000 1.049 56 K CA 1.278 57.490 56.287 -0.124 0.000 0.933 56 K CB -0.094 32.300 32.500 -0.178 0.000 0.714 56 K HN 0.140 nan 8.250 nan 0.000 0.438 57 Y N 1.263 121.516 120.300 -0.078 0.000 2.439 57 Y HA -0.064 4.486 4.550 -0.000 0.000 0.292 57 Y C 1.964 177.824 175.900 -0.067 0.000 1.130 57 Y CA 1.044 59.094 58.100 -0.083 0.000 1.254 57 Y CB 0.090 38.569 38.460 0.031 0.000 1.000 57 Y HN 0.216 nan 8.280 nan 0.000 0.554 58 E N -0.145 120.108 120.200 0.088 0.000 2.107 58 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 58 E C 1.975 178.560 176.600 -0.024 0.000 0.982 58 E CA 0.837 57.267 56.400 0.049 0.000 0.809 58 E CB 0.003 29.729 29.700 0.043 0.000 0.756 58 E HN 0.117 nan 8.360 nan 0.000 0.459 59 K N 1.529 121.881 120.400 -0.081 0.000 2.097 59 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 59 K C 1.861 178.340 176.600 -0.201 0.000 1.049 59 K CA 1.261 57.470 56.287 -0.130 0.000 0.933 59 K CB 0.006 32.415 32.500 -0.151 0.000 0.717 59 K HN -0.046 nan 8.250 nan 0.000 0.442 60 R N -0.521 119.805 120.500 -0.291 0.000 2.115 60 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 60 R C 2.121 178.316 176.300 -0.175 0.000 1.111 60 R CA 1.210 57.056 56.100 -0.424 0.000 0.976 60 R CB -0.238 29.526 30.300 -0.894 0.000 0.870 60 R HN 0.013 nan 8.270 nan 0.000 0.445 61 V N 1.307 121.201 119.914 -0.035 0.000 2.453 61 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 61 V C 1.422 177.552 176.094 0.060 0.000 1.048 61 V CA 1.694 64.058 62.300 0.107 0.000 1.049 61 V CB -0.277 31.628 31.823 0.138 0.000 0.672 61 V HN 0.247 nan 8.190 nan 0.000 0.457 62 D N -0.181 120.218 120.400 -0.002 0.000 2.234 62 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 62 D C 0.980 177.261 176.300 -0.033 0.000 0.962 62 D CA 0.454 54.450 54.000 -0.008 0.000 0.855 62 D CB 0.122 40.908 40.800 -0.023 0.000 0.951 62 D HN 0.343 nan 8.370 nan 0.000 0.500 63 I N 0.446 120.955 120.570 -0.101 0.000 2.938 63 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 63 I C 1.285 177.380 176.117 -0.036 0.000 1.182 63 I CA 0.490 61.696 61.300 -0.156 0.000 1.388 63 I CB 0.799 38.549 38.000 -0.416 0.000 1.390 63 I HN 0.063 nan 8.210 nan 0.000 0.600 64 G N 3.320 112.118 108.800 -0.004 0.000 2.369 64 G HA2 0.277 4.237 3.960 -0.000 0.000 0.295 64 G HA3 0.277 4.237 3.960 -0.000 0.000 0.295 64 G C -1.714 173.229 174.900 0.072 0.000 1.298 64 G CA -0.300 44.863 45.100 0.105 0.000 0.940 64 G HN 0.996 nan 8.290 nan 0.000 0.536 65 N N -2.509 116.245 118.700 0.089 0.000 3.321 65 N HA 0.193 4.933 4.740 -0.000 0.000 0.318 65 N C 0.092 175.642 175.510 0.068 0.000 1.340 65 N CA 0.196 53.284 53.050 0.063 0.000 0.824 65 N CB -0.234 38.283 38.487 0.050 0.000 1.780 65 N HN 0.330 nan 8.380 nan 0.000 0.393 66 D N -0.406 120.025 120.400 0.052 0.000 2.117 66 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 66 D C 1.110 177.442 176.300 0.054 0.000 0.987 66 D CA 1.140 55.168 54.000 0.047 0.000 0.829 66 D CB -0.316 40.505 40.800 0.035 0.000 0.961 66 D HN 0.551 nan 8.370 nan 0.000 0.460 67 N N 0.660 119.394 118.700 0.058 0.000 2.120 67 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 67 N C 0.672 176.230 175.510 0.080 0.000 1.024 67 N CA 1.629 54.716 53.050 0.061 0.000 0.852 67 N CB 0.431 38.956 38.487 0.063 0.000 1.003 67 N HN 0.224 nan 8.380 nan 0.000 0.424 68 G N -0.335 108.530 108.800 0.110 0.000 2.788 68 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 68 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 68 G C -1.415 173.605 174.900 0.199 0.000 1.147 68 G CA -0.200 44.988 45.100 0.147 0.000 0.755 68 G HN 0.419 nan 8.290 nan 0.000 0.634 69 Y N 2.738 123.109 120.300 0.119 0.000 2.490 69 Y HA 0.502 5.051 4.550 -0.000 0.000 0.346 69 Y C 0.429 176.425 175.900 0.159 0.000 1.023 69 Y CA -1.351 56.817 58.100 0.114 0.000 1.142 69 Y CB 0.219 38.714 38.460 0.058 0.000 1.126 69 Y HN 1.008 nan 8.280 nan 0.000 0.647 70 F N 4.423 124.392 119.950 0.032 0.000 2.502 70 F HA 0.196 4.723 4.527 -0.000 0.000 0.361 70 F C -1.399 174.448 175.800 0.079 0.000 1.157 70 F CA -0.121 57.917 58.000 0.063 0.000 1.096 70 F CB -0.258 38.746 39.000 0.007 0.000 1.141 70 F HN 0.352 nan 8.300 nan 0.000 0.579 71 Y N 8.994 129.050 120.300 -0.407 0.000 2.341 71 Y HA 0.499 5.049 4.550 -0.000 0.000 0.337 71 Y C -2.157 173.461 175.900 -0.469 0.000 1.014 71 Y CA -3.028 54.801 58.100 -0.452 0.000 1.111 71 Y CB 0.875 39.324 38.460 -0.019 0.000 1.194 71 Y HN 0.531 nan 8.280 nan 0.000 0.462 72 P HA 0.143 nan 4.420 nan 0.000 0.271 72 P C -0.908 176.211 177.300 -0.302 0.000 1.218 72 P CA -0.038 62.705 63.100 -0.596 0.000 0.780 72 P CB 1.691 33.054 31.700 -0.562 0.000 0.901 73 K N 0.800 121.160 120.400 -0.067 0.000 2.387 73 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 73 K C 0.939 177.554 176.600 0.025 0.000 1.127 73 K CA -0.082 56.228 56.287 0.040 0.000 0.950 73 K CB 0.331 32.891 32.500 0.101 0.000 1.017 73 K HN 0.366 nan 8.250 nan 0.000 0.519 74 R N 2.315 122.824 120.500 0.016 0.000 2.594 74 R HA 0.059 4.399 4.340 -0.000 0.000 0.272 74 R C -1.909 174.320 176.300 -0.118 0.000 1.074 74 R CA -1.240 54.858 56.100 -0.003 0.000 1.105 74 R CB 0.065 30.394 30.300 0.049 0.000 1.008 74 R HN -0.017 nan 8.270 nan 0.000 0.472 75 P HA -0.188 nan 4.420 nan 0.000 0.220 75 P C 0.607 177.840 177.300 -0.111 0.000 1.148 75 P CA 1.100 64.058 63.100 -0.236 0.000 0.803 75 P CB 0.269 31.704 31.700 -0.442 0.000 0.782 76 D N 0.642 120.963 120.400 -0.132 0.000 2.108 76 D HA -0.146 4.494 4.640 -0.000 0.000 0.190 76 D C 2.358 178.618 176.300 -0.067 0.000 0.995 76 D CA 2.095 56.034 54.000 -0.102 0.000 0.834 76 D CB -1.061 39.689 40.800 -0.084 0.000 0.967 76 D HN 0.116 nan 8.370 nan 0.000 0.446 77 G N 0.365 109.126 108.800 -0.065 0.000 2.421 77 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 77 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 77 G C 1.723 176.564 174.900 -0.099 0.000 1.143 77 G CA 0.354 45.410 45.100 -0.073 0.000 0.784 77 G HN 0.241 nan 8.290 nan 0.000 0.541 78 I N 0.330 120.838 120.570 -0.104 0.000 2.118 78 I HA -0.160 4.010 4.170 -0.000 0.000 0.241 78 I C 2.433 178.578 176.117 0.047 0.000 1.070 78 I CA 1.175 62.430 61.300 -0.076 0.000 1.327 78 I CB -1.238 36.733 38.000 -0.048 0.000 1.034 78 I HN 0.203 nan 8.210 nan 0.000 0.405 79 F N 1.425 121.334 119.950 -0.069 0.000 2.102 79 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 79 F C 2.756 178.550 175.800 -0.010 0.000 1.105 79 F CA 1.773 59.752 58.000 -0.035 0.000 1.239 79 F CB 0.001 38.964 39.000 -0.062 0.000 0.991 79 F HN -0.034 nan 8.300 nan 0.000 0.474 80 K N 0.039 120.584 120.400 0.243 0.000 2.148 80 K HA -0.234 4.086 4.320 -0.000 0.000 0.204 80 K C 2.184 178.930 176.600 0.244 0.000 1.050 80 K CA 1.139 57.542 56.287 0.192 0.000 0.942 80 K CB -0.091 32.438 32.500 0.049 0.000 0.724 80 K HN -0.007 nan 8.250 nan 0.000 0.446 81 R N 0.346 120.908 120.500 0.103 0.000 2.092 81 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 81 R C 1.758 178.084 176.300 0.044 0.000 1.119 81 R CA 2.149 58.257 56.100 0.013 0.000 0.970 81 R CB -0.903 29.323 30.300 -0.123 0.000 0.864 81 R HN 0.144 nan 8.270 nan 0.000 0.440 82 T N 0.827 115.436 114.554 0.091 0.000 2.759 82 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 82 T C 1.759 176.513 174.700 0.089 0.000 1.042 82 T CA 1.774 63.917 62.100 0.071 0.000 1.140 82 T CB -0.192 68.674 68.868 -0.003 0.000 0.864 82 T HN 0.194 nan 8.240 nan 0.000 0.455 83 I N 0.224 120.904 120.570 0.182 0.000 2.353 83 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 83 I C 2.803 178.998 176.117 0.130 0.000 1.119 83 I CA 0.933 62.358 61.300 0.210 0.000 1.417 83 I CB -0.319 37.869 38.000 0.313 0.000 1.078 83 I HN 0.085 nan 8.210 nan 0.000 0.421 84 R N 1.107 121.625 120.500 0.029 0.000 2.127 84 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 84 R C 2.162 178.285 176.300 -0.295 0.000 1.134 84 R CA 1.494 57.328 56.100 -0.444 0.000 0.975 84 R CB -0.412 29.369 30.300 -0.865 0.000 0.865 84 R HN 0.428 nan 8.270 nan 0.000 0.447 85 G N -0.378 108.340 108.800 -0.137 0.000 2.679 85 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.212 85 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.212 85 G C 1.063 175.960 174.900 -0.005 0.000 1.137 85 G CA 0.158 45.221 45.100 -0.061 0.000 0.787 85 G HN 0.271 nan 8.290 nan 0.000 0.534 86 M N -0.034 119.574 119.600 0.012 0.000 2.405 86 M HA 0.427 4.907 4.480 -0.000 0.000 0.292 86 M C -0.448 175.884 176.300 0.054 0.000 1.111 86 M CA 0.209 55.533 55.300 0.040 0.000 0.979 86 M CB 0.791 33.424 32.600 0.055 0.000 1.426 86 M HN -0.074 nan 8.290 nan 0.000 0.509 87 L N 1.342 122.594 121.223 0.048 0.000 2.381 87 L HA 0.492 4.832 4.340 -0.000 0.000 0.268 87 L C -2.149 174.782 176.870 0.102 0.000 0.997 87 L CA -1.785 53.100 54.840 0.074 0.000 0.818 87 L CB 2.337 44.455 42.059 0.097 0.000 1.310 87 L HN -0.160 nan 8.230 nan 0.000 0.416 88 P HA 0.056 nan 4.420 nan 0.000 0.225 88 P C 0.384 177.681 177.300 -0.005 0.000 1.813 88 P CA -0.181 62.934 63.100 0.025 0.000 1.013 88 P CB -0.310 31.394 31.700 0.006 0.000 1.961 89 H N 0.942 119.956 119.070 -0.093 0.000 2.541 89 H HA -0.024 4.532 4.556 -0.000 0.000 0.289 89 H C 0.680 175.974 175.328 -0.057 0.000 1.054 89 H CA 0.879 56.859 56.048 -0.113 0.000 1.250 89 H CB -0.275 29.291 29.762 -0.327 0.000 1.369 89 H HN 0.253 nan 8.280 nan 0.000 0.578 90 K N 0.449 120.556 120.400 -0.488 0.000 2.379 90 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 90 K C 0.539 177.058 176.600 -0.136 0.000 1.031 90 K CA -0.025 56.071 56.287 -0.319 0.000 1.037 90 K CB 0.596 32.874 32.500 -0.370 0.000 0.824 90 K HN 0.185 nan 8.250 nan 0.000 0.516 91 K N 0.695 121.038 120.400 -0.096 0.000 2.098 91 K HA 0.066 4.386 4.320 -0.000 0.000 0.257 91 K C 0.827 177.424 176.600 -0.005 0.000 0.999 91 K CA -0.205 56.058 56.287 -0.039 0.000 0.924 91 K CB 1.152 33.637 32.500 -0.025 0.000 1.028 91 K HN -0.033 nan 8.250 nan 0.000 0.466 92 Q N 1.775 121.578 119.800 0.005 0.000 2.002 92 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 92 Q C 2.098 178.121 176.000 0.038 0.000 0.988 92 Q CA 1.792 57.608 55.803 0.022 0.000 0.843 92 Q CB 0.048 28.797 28.738 0.018 0.000 0.908 92 Q HN 0.468 nan 8.270 nan 0.000 0.420 93 R N -0.702 119.818 120.500 0.034 0.000 2.105 93 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 93 R C 2.138 178.477 176.300 0.066 0.000 1.135 93 R CA 1.513 57.640 56.100 0.044 0.000 0.967 93 R CB -0.507 29.814 30.300 0.034 0.000 0.861 93 R HN 0.407 nan 8.270 nan 0.000 0.442 94 G N 0.180 109.017 108.800 0.062 0.000 2.408 94 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 94 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 94 G C 1.505 176.495 174.900 0.150 0.000 1.150 94 G CA 0.493 45.648 45.100 0.091 0.000 0.776 94 G HN 0.307 nan 8.290 nan 0.000 0.542 95 R N 0.356 120.935 120.500 0.132 0.000 2.115 95 R HA 0.037 4.377 4.340 -0.000 0.000 0.226 95 R C 2.346 178.762 176.300 0.193 0.000 1.100 95 R CA 1.194 57.410 56.100 0.193 0.000 0.980 95 R CB -0.168 30.212 30.300 0.134 0.000 0.875 95 R HN 0.430 nan 8.270 nan 0.000 0.445 96 E N 0.038 120.316 120.200 0.130 0.000 2.051 96 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 96 E C 1.932 178.605 176.600 0.122 0.000 0.991 96 E CA 1.311 57.775 56.400 0.106 0.000 0.799 96 E CB -0.094 29.651 29.700 0.074 0.000 0.748 96 E HN 0.433 nan 8.360 nan 0.000 0.449 97 A N 1.112 124.014 122.820 0.137 0.000 1.845 97 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 97 A C 2.030 179.727 177.584 0.188 0.000 1.195 97 A CA 1.400 53.522 52.037 0.142 0.000 0.616 97 A CB -0.971 18.112 19.000 0.139 0.000 0.832 97 A HN 0.358 nan 8.150 nan 0.000 0.443 98 F N 0.939 120.933 119.950 0.072 0.000 2.120 98 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 98 F C 2.071 177.909 175.800 0.064 0.000 1.095 98 F CA 2.258 60.297 58.000 0.065 0.000 1.249 98 F CB -0.354 38.689 39.000 0.071 0.000 0.995 98 F HN 0.394 nan 8.300 nan 0.000 0.480 99 E N -0.726 119.510 120.200 0.059 0.000 2.418 99 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 99 E C 1.339 177.959 176.600 0.033 0.000 1.026 99 E CA 0.814 57.193 56.400 -0.034 0.000 0.862 99 E CB -0.133 29.607 29.700 0.067 0.000 0.799 99 E HN 0.401 nan 8.360 nan 0.000 0.518 100 S N -0.473 115.280 115.700 0.088 0.000 2.573 100 S HA 0.267 4.737 4.470 -0.000 0.000 0.244 100 S C -0.046 174.725 174.600 0.286 0.000 0.984 100 S CA -0.634 57.690 58.200 0.207 0.000 1.001 100 S CB 0.590 63.852 63.200 0.103 0.000 0.788 100 S HN -0.123 nan 8.310 nan 0.000 0.456 101 V N 1.623 121.603 119.914 0.110 0.000 2.638 101 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 101 V C -0.423 175.522 176.094 -0.248 0.000 1.052 101 V CA -0.680 61.629 62.300 0.015 0.000 0.885 101 V CB 1.968 33.754 31.823 -0.062 0.000 0.999 101 V HN 0.421 nan 8.190 nan 0.000 0.424 102 R N 2.719 123.047 120.500 -0.286 0.000 2.673 102 R HA 0.814 5.154 4.340 -0.000 0.000 0.281 102 R C -1.670 174.362 176.300 -0.446 0.000 0.991 102 R CA -0.752 55.012 56.100 -0.559 0.000 0.896 102 R CB 2.765 32.473 30.300 -0.987 0.000 1.201 102 R HN 0.482 nan 8.270 nan 0.000 0.457 103 V N 2.827 122.390 119.914 -0.585 0.000 2.581 103 V HA 0.515 4.635 4.120 -0.000 0.000 0.303 103 V C -1.120 174.617 176.094 -0.595 0.000 1.041 103 V CA -0.734 61.286 62.300 -0.467 0.000 0.907 103 V CB 1.400 32.983 31.823 -0.400 0.000 0.994 103 V HN 0.593 nan 8.190 nan 0.000 0.442 104 Y N 2.847 123.054 120.300 -0.156 0.000 2.512 104 Y HA 0.616 5.166 4.550 -0.000 0.000 0.348 104 Y C -0.140 175.718 175.900 -0.071 0.000 0.990 104 Y CA -0.940 57.109 58.100 -0.086 0.000 1.033 104 Y CB 1.769 40.215 38.460 -0.023 0.000 1.259 104 Y HN 0.404 nan 8.280 nan 0.000 0.461 105 L N 3.011 124.307 121.223 0.122 0.000 2.281 105 L HA 0.577 4.917 4.340 -0.000 0.000 0.285 105 L C 0.844 177.790 176.870 0.125 0.000 1.074 105 L CA 0.229 55.116 54.840 0.077 0.000 0.817 105 L CB 0.210 42.341 42.059 0.120 0.000 1.168 105 L HN 0.995 nan 8.230 nan 0.000 0.434 106 G N 3.715 112.573 108.800 0.095 0.000 2.593 106 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.237 106 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.237 106 G C -0.480 174.470 174.900 0.083 0.000 1.312 106 G CA -0.156 44.999 45.100 0.093 0.000 0.896 106 G HN 0.790 nan 8.290 nan 0.000 0.574 107 N N 1.064 119.802 118.700 0.062 0.000 2.617 107 N HA 0.526 5.266 4.740 -0.000 0.000 0.263 107 N C -1.078 174.445 175.510 0.021 0.000 1.074 107 N CA -1.253 51.832 53.050 0.059 0.000 0.841 107 N CB 1.620 40.141 38.487 0.057 0.000 1.221 107 N HN 0.409 nan 8.380 nan 0.000 0.529 108 P HA -0.044 nan 4.420 nan 0.000 0.237 108 P C -0.438 176.696 177.300 -0.277 0.000 1.178 108 P CA 0.655 63.623 63.100 -0.219 0.000 0.766 108 P CB 0.166 31.605 31.700 -0.435 0.000 0.876 109 Y N 0.134 120.338 120.300 -0.160 0.000 2.418 109 Y HA 0.176 4.726 4.550 -0.000 0.000 0.327 109 Y C 1.938 177.798 175.900 -0.068 0.000 1.309 109 Y CA -0.346 57.687 58.100 -0.112 0.000 1.423 109 Y CB 0.319 38.713 38.460 -0.109 0.000 1.423 109 Y HN -0.274 nan 8.280 nan 0.000 0.532 110 D N -0.552 119.931 120.400 0.137 0.000 2.323 110 D HA 0.013 4.653 4.640 -0.000 0.000 0.218 110 D C -0.159 176.174 176.300 0.055 0.000 0.973 110 D CA 0.623 54.661 54.000 0.063 0.000 0.890 110 D CB 0.198 41.022 40.800 0.040 0.000 1.011 110 D HN 0.607 nan 8.370 nan 0.000 0.499 111 E N 1.220 121.458 120.200 0.062 0.000 2.392 111 E HA 0.155 4.505 4.350 -0.000 0.000 0.256 111 E C -0.711 175.889 176.600 0.001 0.000 1.145 111 E CA -0.030 56.378 56.400 0.013 0.000 0.929 111 E CB 0.681 30.370 29.700 -0.019 0.000 0.998 111 E HN -0.001 nan 8.360 nan 0.000 0.442 112 D N -0.262 120.128 120.400 -0.017 0.000 2.229 112 D HA 0.328 4.968 4.640 -0.000 0.000 0.249 112 D C -0.021 176.249 176.300 -0.050 0.000 1.027 112 D CA -0.243 53.745 54.000 -0.020 0.000 0.923 112 D CB 1.311 42.104 40.800 -0.011 0.000 1.174 112 D HN 0.425 nan 8.370 nan 0.000 0.443 113 G N 0.132 108.898 108.800 -0.057 0.000 2.599 113 G HA2 0.385 4.345 3.960 -0.000 0.000 0.264 113 G HA3 0.385 4.345 3.960 -0.000 0.000 0.264 113 G C -0.286 174.585 174.900 -0.049 0.000 1.200 113 G CA -0.532 44.522 45.100 -0.077 0.000 0.896 113 G HN 0.589 nan 8.290 nan 0.000 0.536 114 E N -1.438 118.733 120.200 -0.049 0.000 2.250 114 E HA 0.510 4.860 4.350 -0.000 0.000 0.269 114 E C -1.082 175.506 176.600 -0.021 0.000 1.018 114 E CA -0.930 55.451 56.400 -0.031 0.000 0.873 114 E CB 1.879 31.560 29.700 -0.032 0.000 1.134 114 E HN 0.127 nan 8.360 nan 0.000 0.403 115 V N 3.143 123.049 119.914 -0.013 0.000 2.333 115 V HA 0.174 4.294 4.120 -0.000 0.000 0.274 115 V C 0.107 176.199 176.094 -0.003 0.000 1.028 115 V CA -0.668 61.629 62.300 -0.006 0.000 0.851 115 V CB 0.458 32.277 31.823 -0.006 0.000 1.000 115 V HN 0.571 nan 8.190 nan 0.000 0.456 116 L N 4.174 125.400 121.223 0.004 0.000 2.456 116 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 116 L C 0.688 177.561 176.870 0.005 0.000 1.189 116 L CA -0.138 54.706 54.840 0.007 0.000 0.846 116 L CB 0.127 42.196 42.059 0.017 0.000 1.111 116 L HN 0.548 nan 8.230 nan 0.000 0.475 117 D N 2.205 122.606 120.400 0.003 0.000 2.449 117 D HA 0.080 4.720 4.640 -0.000 0.000 0.236 117 D C 1.150 177.452 176.300 0.002 0.000 1.149 117 D CA 1.336 55.337 54.000 0.001 0.000 0.878 117 D CB 1.165 41.965 40.800 0.000 0.000 1.198 117 D HN 0.857 nan 8.370 nan 0.000 0.446 118 G N 1.590 110.389 108.800 -0.002 0.000 2.184 118 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.264 118 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.264 118 G C 1.015 175.912 174.900 -0.004 0.000 0.975 118 G CA 1.140 46.239 45.100 -0.003 0.000 0.642 118 G HN 0.636 nan 8.290 nan 0.000 0.536 119 T N -2.631 111.922 114.554 -0.002 0.000 3.040 119 T HA 0.541 4.891 4.350 -0.000 0.000 0.250 119 T C 1.163 175.852 174.700 -0.018 0.000 1.058 119 T CA 1.138 63.236 62.100 -0.003 0.000 0.988 119 T CB 0.568 69.447 68.868 0.018 0.000 0.993 119 T HN 0.768 nan 8.240 nan 0.000 0.519 120 S N 1.142 116.828 115.700 -0.024 0.000 2.564 120 S HA 0.534 5.004 4.470 -0.000 0.000 0.278 120 S C -0.550 174.010 174.600 -0.066 0.000 1.333 120 S CA -0.777 57.398 58.200 -0.041 0.000 1.048 120 S CB 0.359 63.540 63.200 -0.032 0.000 0.900 120 S HN 0.487 nan 8.310 nan 0.000 0.505 121 L N 4.110 125.270 121.223 -0.104 0.000 2.333 121 L HA 0.545 4.885 4.340 -0.000 0.000 0.280 121 L C -0.924 175.851 176.870 -0.160 0.000 1.004 121 L CA -0.405 54.341 54.840 -0.156 0.000 0.820 121 L CB 1.804 43.705 42.059 -0.263 0.000 1.247 121 L HN 0.612 nan 8.230 nan 0.000 0.416 122 D N 3.465 123.794 120.400 -0.117 0.000 2.393 122 D HA 0.206 4.846 4.640 -0.000 0.000 0.232 122 D C 1.076 177.326 176.300 -0.084 0.000 1.192 122 D CA 0.046 53.997 54.000 -0.082 0.000 0.882 122 D CB 0.783 41.558 40.800 -0.042 0.000 1.038 122 D HN 0.543 nan 8.370 nan 0.000 0.499 123 R N 2.510 122.956 120.500 -0.090 0.000 2.159 123 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 123 R C 1.625 177.962 176.300 0.061 0.000 1.131 123 R CA 0.911 57.004 56.100 -0.011 0.000 0.982 123 R CB -0.034 30.290 30.300 0.040 0.000 0.868 123 R HN 0.559 nan 8.270 nan 0.000 0.453 124 L N -0.376 120.865 121.223 0.029 0.000 2.465 124 L HA -0.035 4.305 4.340 -0.000 0.000 0.224 124 L C 1.140 178.032 176.870 0.036 0.000 1.145 124 L CA 0.777 55.639 54.840 0.036 0.000 0.834 124 L CB 0.113 42.184 42.059 0.021 0.000 0.944 124 L HN 0.059 nan 8.230 nan 0.000 0.451 125 S N -1.118 114.600 115.700 0.031 0.000 2.629 125 S HA 0.228 4.698 4.470 -0.000 0.000 0.236 125 S C 0.099 174.730 174.600 0.051 0.000 1.010 125 S CA -0.357 57.861 58.200 0.031 0.000 0.981 125 S CB 0.271 63.478 63.200 0.011 0.000 0.919 125 S HN 0.319 nan 8.310 nan 0.000 0.514 126 N N 0.546 119.301 118.700 0.092 0.000 2.336 126 N HA 0.456 5.196 4.740 -0.000 0.000 0.290 126 N C -0.394 175.313 175.510 0.328 0.000 1.058 126 N CA -0.332 52.820 53.050 0.170 0.000 0.865 126 N CB 2.091 40.650 38.487 0.120 0.000 1.581 126 N HN 0.017 nan 8.380 nan 0.000 0.480 127 I N 0.419 121.130 120.570 0.234 0.000 4.312 127 I HA 0.095 4.265 4.170 -0.000 0.000 0.324 127 I C 0.013 176.125 176.117 -0.009 0.000 1.298 127 I CA 0.374 61.742 61.300 0.114 0.000 1.231 127 I CB 0.629 38.655 38.000 0.043 0.000 1.152 127 I HN 0.094 nan 8.210 nan 0.000 0.421 128 K N 2.967 123.431 120.400 0.106 0.000 2.244 128 K HA 0.412 4.732 4.320 -0.000 0.000 0.263 128 K C -1.181 175.526 176.600 0.178 0.000 1.103 128 K CA -0.142 56.174 56.287 0.049 0.000 0.966 128 K CB 0.349 32.881 32.500 0.052 0.000 1.429 128 K HN 0.063 nan 8.250 nan 0.000 0.434 129 F N -1.516 118.434 119.950 0.000 0.000 2.770 129 F HA 0.550 5.077 4.527 -0.000 0.000 0.313 129 F C -1.598 174.198 175.800 -0.008 0.000 1.154 129 F CA -1.321 56.676 58.000 -0.004 0.000 0.923 129 F CB 0.691 39.688 39.000 -0.005 0.000 1.301 129 F HN -0.073 nan 8.300 nan 0.000 0.449 130 V N -0.002 120.021 119.914 0.181 0.000 3.141 130 V HA 0.760 4.880 4.120 -0.000 0.000 0.312 130 V C -0.654 175.540 176.094 0.166 0.000 1.157 130 V CA -0.923 61.408 62.300 0.051 0.000 1.041 130 V CB 1.967 33.784 31.823 -0.010 0.000 1.071 130 V HN 0.971 nan 8.190 nan 0.000 0.441 131 T N 1.430 116.035 114.554 0.084 0.000 2.824 131 T HA 0.455 4.805 4.350 -0.000 0.000 0.280 131 T C 1.156 175.838 174.700 -0.029 0.000 0.995 131 T CA -0.372 61.770 62.100 0.069 0.000 1.009 131 T CB 1.237 70.161 68.868 0.093 0.000 0.955 131 T HN 0.553 nan 8.240 nan 0.000 0.452 132 L N 2.617 123.792 121.223 -0.079 0.000 2.089 132 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 132 L C 2.691 179.445 176.870 -0.195 0.000 1.079 132 L CA 1.891 56.632 54.840 -0.164 0.000 0.758 132 L CB -0.647 41.313 42.059 -0.164 0.000 0.891 132 L HN 0.873 nan 8.230 nan 0.000 0.433 133 G N -0.690 107.995 108.800 -0.191 0.000 2.418 133 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 133 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 133 G C 1.370 176.361 174.900 0.151 0.000 1.158 133 G CA 0.668 45.693 45.100 -0.126 0.000 0.771 133 G HN 0.434 nan 8.290 nan 0.000 0.545 134 E N 0.107 120.360 120.200 0.089 0.000 2.058 134 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 134 E C 2.518 179.146 176.600 0.047 0.000 0.997 134 E CA 0.789 57.238 56.400 0.082 0.000 0.801 134 E CB -0.193 29.527 29.700 0.034 0.000 0.746 134 E HN 0.473 nan 8.360 nan 0.000 0.450 135 I N 1.004 121.558 120.570 -0.027 0.000 2.118 135 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 135 I C 2.499 178.614 176.117 -0.003 0.000 1.070 135 I CA 1.010 62.267 61.300 -0.072 0.000 1.327 135 I CB -0.326 37.530 38.000 -0.240 0.000 1.034 135 I HN 0.028 nan 8.210 nan 0.000 0.405 136 S N 0.197 115.905 115.700 0.014 0.000 2.365 136 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 136 S C 1.865 176.590 174.600 0.208 0.000 1.039 136 S CA 1.591 59.860 58.200 0.115 0.000 1.033 136 S CB -0.361 62.916 63.200 0.128 0.000 0.887 136 S HN 0.463 nan 8.310 nan 0.000 0.447 137 E N 0.285 120.636 120.200 0.253 0.000 2.085 137 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 137 E C 2.222 178.885 176.600 0.104 0.000 0.994 137 E CA 1.569 58.076 56.400 0.179 0.000 0.801 137 E CB -0.349 29.445 29.700 0.157 0.000 0.743 137 E HN 0.438 nan 8.360 nan 0.000 0.453 138 T N 1.707 116.311 114.554 0.084 0.000 2.746 138 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 138 T C 1.893 176.634 174.700 0.068 0.000 1.039 138 T CA 0.789 62.925 62.100 0.060 0.000 1.142 138 T CB -0.170 68.724 68.868 0.043 0.000 0.866 138 T HN 0.105 nan 8.240 nan 0.000 0.444 139 L N 0.328 121.601 121.223 0.083 0.000 2.450 139 L HA 0.081 4.421 4.340 -0.000 0.000 0.224 139 L C 2.083 179.009 176.870 0.094 0.000 1.149 139 L CA 0.867 55.764 54.840 0.096 0.000 0.816 139 L CB -0.585 41.544 42.059 0.116 0.000 0.932 139 L HN 0.581 nan 8.230 nan 0.000 0.449 140 G N -0.884 107.970 108.800 0.091 0.000 2.179 140 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 140 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 140 G C 0.392 175.345 174.900 0.090 0.000 0.990 140 G CA -0.134 45.013 45.100 0.078 0.000 0.646 140 G HN 0.495 nan 8.290 nan 0.000 0.517 141 A N 0.042 122.940 122.820 0.131 0.000 2.466 141 A HA 0.498 4.818 4.320 -0.000 0.000 0.238 141 A C 0.714 178.364 177.584 0.109 0.000 1.074 141 A CA 0.480 52.615 52.037 0.164 0.000 0.774 141 A CB 0.232 19.399 19.000 0.277 0.000 1.015 141 A HN 0.637 nan 8.150 nan 0.000 0.498 142 N N 1.219 119.963 118.700 0.073 0.000 2.439 142 N HA 0.010 4.750 4.740 -0.000 0.000 0.243 142 N C -0.211 175.176 175.510 -0.206 0.000 1.088 142 N CA -0.086 52.940 53.050 -0.040 0.000 0.940 142 N CB 0.370 38.846 38.487 -0.017 0.000 1.180 142 N HN 0.618 nan 8.380 nan 0.000 0.505 143 K N 3.069 123.178 120.400 -0.484 0.000 2.036 143 K HA -0.079 4.241 4.320 -0.000 0.000 0.246 143 K C 0.910 176.980 176.600 -0.883 0.000 1.148 143 K CA 0.331 55.840 56.287 -1.297 0.000 1.200 143 K CB -0.041 31.828 32.500 -1.051 0.000 0.964 143 K HN 0.437 nan 8.250 nan 0.000 0.364 144 T N 3.541 117.743 114.554 -0.587 0.000 3.057 144 T HA 0.064 4.414 4.350 -0.000 0.000 0.254 144 T C 0.274 174.923 174.700 -0.084 0.000 1.094 144 T CA -0.099 61.889 62.100 -0.187 0.000 1.088 144 T CB 0.045 68.930 68.868 0.029 0.000 0.934 144 T HN 0.619 nan 8.240 nan 0.000 0.497 145 W N 0.000 121.311 121.300 0.018 0.000 2.388 145 W HA 0.000 4.660 4.660 0.000 0.000 0.303 145 W CA 0.000 57.358 57.345 0.022 0.000 1.226 145 W CB 0.000 29.477 29.460 0.028 0.000 1.126 145 W HN 0.000 nan 8.180 nan 0.000 0.535