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 3dgg_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScRASKSVS TSGYSYMHWY QQKPGQPPKL DATA SEQUENCE LIYLASNLES GVPARFSGSG SGTDFTLNIH PVEEEDAATY YcQHSRELLT DATA SEQUENCE FGAGTKLELK RADAAPTVSI FPPSSEQLTS GGASVVcFLN NFYPKDINVK DATA SEQUENCE WKIDGSERQN GVLNSWTDQD SKDSTYSMSS TLTLTKDEYE RHNSYTcEAT DATA SEQUENCE HKTSTSPIVK SFNRNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 0.944 121.536 120.570 0.037 0.000 2.382 2 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 2 I C 0.288 176.419 176.117 0.023 0.000 1.002 2 I CA -1.424 59.885 61.300 0.015 0.000 1.135 2 I CB 1.897 39.885 38.000 -0.020 0.000 1.288 2 I HN 0.288 nan 8.210 nan 0.000 0.448 3 V N 5.948 125.870 119.914 0.015 0.000 2.432 3 V HA 0.488 4.608 4.120 -0.000 0.000 0.275 3 V C -0.211 175.894 176.094 0.020 0.000 1.043 3 V CA -0.559 61.755 62.300 0.025 0.000 0.925 3 V CB 1.193 33.033 31.823 0.028 0.000 0.985 3 V HN 0.508 nan 8.190 nan 0.000 0.466 4 L N 4.903 126.143 121.223 0.028 0.000 2.264 4 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 4 L C 0.316 177.219 176.870 0.055 0.000 1.044 4 L CA -0.031 54.825 54.840 0.027 0.000 0.807 4 L CB 1.593 43.659 42.059 0.011 0.000 1.192 4 L HN 0.773 nan 8.230 nan 0.000 0.425 5 T N 3.271 117.864 114.554 0.064 0.000 2.770 5 T HA 0.235 4.585 4.350 -0.000 0.000 0.297 5 T C -0.241 174.522 174.700 0.105 0.000 0.997 5 T CA -0.354 61.793 62.100 0.079 0.000 0.949 5 T CB 1.242 70.152 68.868 0.070 0.000 0.941 5 T HN 0.486 nan 8.240 nan 0.000 0.457 6 Q N 2.599 122.471 119.800 0.119 0.000 2.235 6 Q HA 0.606 4.946 4.340 -0.000 0.000 0.250 6 Q C -0.579 175.506 176.000 0.142 0.000 0.909 6 Q CA -0.519 55.380 55.803 0.160 0.000 0.910 6 Q CB 0.771 29.617 28.738 0.180 0.000 1.223 6 Q HN 0.798 nan 8.270 nan 0.000 0.432 7 S N 3.100 118.894 115.700 0.156 0.000 2.550 7 S HA 0.699 5.168 4.470 -0.000 0.000 0.270 7 S C -2.934 171.731 174.600 0.108 0.000 1.145 7 S CA -1.278 56.990 58.200 0.114 0.000 0.852 7 S CB 2.011 65.264 63.200 0.088 0.000 1.119 7 S HN 0.510 nan 8.310 nan 0.000 0.465 8 P HA 0.454 nan 4.420 nan 0.000 0.281 8 P C 0.739 178.081 177.300 0.071 0.000 1.264 8 P CA -0.530 62.609 63.100 0.065 0.000 0.824 8 P CB 1.029 32.757 31.700 0.047 0.000 1.092 9 A N 1.204 124.060 122.820 0.061 0.000 1.972 9 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 9 A C 1.006 178.621 177.584 0.052 0.000 1.169 9 A CA 1.446 53.516 52.037 0.056 0.000 0.635 9 A CB -0.685 18.343 19.000 0.048 0.000 0.810 9 A HN 0.576 nan 8.150 nan 0.000 0.446 10 S N -1.787 113.944 115.700 0.050 0.000 2.549 10 S HA 0.657 5.127 4.470 -0.000 0.000 0.280 10 S C -1.398 173.233 174.600 0.052 0.000 1.109 10 S CA -0.432 57.800 58.200 0.054 0.000 0.905 10 S CB 1.809 65.036 63.200 0.045 0.000 1.081 10 S HN 0.478 nan 8.310 nan 0.000 0.477 11 L N 2.396 123.655 121.223 0.060 0.000 2.505 11 L HA 0.831 5.171 4.340 -0.000 0.000 0.266 11 L C -1.152 175.756 176.870 0.063 0.000 0.954 11 L CA -0.274 54.595 54.840 0.049 0.000 0.852 11 L CB 1.388 43.466 42.059 0.032 0.000 1.282 11 L HN 0.772 nan 8.230 nan 0.000 0.403 12 A N 4.998 127.855 122.820 0.060 0.000 2.287 12 A HA 0.841 5.161 4.320 -0.000 0.000 0.317 12 A C -1.059 176.560 177.584 0.057 0.000 1.220 12 A CA -0.232 51.853 52.037 0.080 0.000 0.835 12 A CB 1.172 20.232 19.000 0.100 0.000 1.180 12 A HN 1.201 nan 8.150 nan 0.000 0.500 13 V N 0.321 120.266 119.914 0.052 0.000 2.841 13 V HA 0.727 4.847 4.120 -0.000 0.000 0.310 13 V C 0.091 176.197 176.094 0.020 0.000 1.090 13 V CA -0.765 61.550 62.300 0.025 0.000 0.930 13 V CB 1.293 33.116 31.823 -0.000 0.000 1.014 13 V HN 0.731 nan 8.190 nan 0.000 0.425 14 S N 2.928 118.632 115.700 0.008 0.000 2.579 14 S HA 0.471 4.940 4.470 -0.000 0.000 0.275 14 S C -0.071 174.519 174.600 -0.016 0.000 1.345 14 S CA -0.325 57.872 58.200 -0.006 0.000 1.031 14 S CB 0.908 64.105 63.200 -0.006 0.000 0.892 14 S HN 0.892 nan 8.310 nan 0.000 0.529 15 L N 2.638 123.845 121.223 -0.027 0.000 2.559 15 L HA 0.398 4.738 4.340 -0.000 0.000 0.274 15 L C 1.299 178.152 176.870 -0.028 0.000 1.205 15 L CA 1.847 56.668 54.840 -0.031 0.000 0.907 15 L CB -0.559 41.477 42.059 -0.038 0.000 1.153 15 L HN 0.960 nan 8.230 nan 0.000 0.490 16 G N 2.306 111.086 108.800 -0.033 0.000 2.268 16 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.240 16 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.240 16 G C 0.550 175.449 174.900 -0.002 0.000 1.010 16 G CA 0.293 45.377 45.100 -0.026 0.000 0.618 16 G HN 0.663 nan 8.290 nan 0.000 0.516 17 Q N 0.100 119.896 119.800 -0.007 0.000 2.651 17 Q HA 0.407 4.747 4.340 -0.000 0.000 0.224 17 Q C 0.750 176.752 176.000 0.004 0.000 1.094 17 Q CA -0.101 55.701 55.803 -0.003 0.000 1.018 17 Q CB 0.461 29.190 28.738 -0.015 0.000 1.292 17 Q HN 0.464 nan 8.270 nan 0.000 0.588 18 R N -0.101 120.388 120.500 -0.019 0.000 2.368 18 R HA 0.546 4.886 4.340 -0.000 0.000 0.302 18 R C -1.492 174.763 176.300 -0.075 0.000 1.002 18 R CA -0.189 55.883 56.100 -0.047 0.000 0.929 18 R CB 0.967 31.190 30.300 -0.128 0.000 1.073 18 R HN 0.598 nan 8.270 nan 0.000 0.464 19 A N 2.867 125.625 122.820 -0.104 0.000 2.324 19 A HA 0.552 4.872 4.320 -0.000 0.000 0.330 19 A C -0.937 176.555 177.584 -0.153 0.000 1.165 19 A CA -0.523 51.440 52.037 -0.123 0.000 0.813 19 A CB 1.731 20.640 19.000 -0.152 0.000 1.197 19 A HN 0.715 nan 8.150 nan 0.000 0.484 20 T N 2.625 117.101 114.554 -0.130 0.000 2.881 20 T HA 0.550 4.900 4.350 -0.000 0.000 0.291 20 T C -0.625 174.007 174.700 -0.113 0.000 0.990 20 T CA 0.038 62.056 62.100 -0.137 0.000 0.976 20 T CB 0.528 69.337 68.868 -0.098 0.000 0.970 20 T HN 0.465 nan 8.240 nan 0.000 0.438 21 I N 2.124 122.596 120.570 -0.164 0.000 2.433 21 I HA 0.497 4.667 4.170 -0.000 0.000 0.292 21 I C 0.084 176.220 176.117 0.031 0.000 1.001 21 I CA -0.651 60.604 61.300 -0.074 0.000 1.119 21 I CB 2.060 39.986 38.000 -0.123 0.000 1.289 21 I HN 0.484 nan 8.210 nan 0.000 0.438 22 S N 4.026 119.842 115.700 0.193 0.000 2.537 22 S HA 0.533 5.002 4.470 -0.000 0.000 0.301 22 S C -1.115 173.735 174.600 0.416 0.000 1.092 22 S CA -0.552 57.821 58.200 0.287 0.000 1.048 22 S CB 1.906 65.204 63.200 0.163 0.000 1.053 22 S HN 0.715 nan 8.310 nan 0.000 0.501 23 c N 4.508 123.386 118.600 0.463 0.000 2.446 23 c HA 0.713 5.283 4.570 -0.000 0.000 0.329 23 c C -0.507 173.759 174.090 0.292 0.000 1.166 23 c CA -0.661 55.852 56.329 0.306 0.000 1.341 23 c CB -0.126 42.456 42.510 0.119 0.000 1.970 23 c HN 1.089 nan 8.230 nan 0.000 0.452 24 R N 4.627 125.242 120.500 0.192 0.000 2.892 24 R HA 0.955 5.295 4.340 -0.000 0.000 0.265 24 R C -0.924 175.444 176.300 0.114 0.000 1.025 24 R CA -0.520 55.687 56.100 0.178 0.000 0.982 24 R CB 1.715 32.086 30.300 0.119 0.000 1.185 24 R HN 0.750 nan 8.270 nan 0.000 0.484 25 A N 0.466 123.349 122.820 0.104 0.000 2.435 25 A HA 0.394 4.714 4.320 -0.000 0.000 0.304 25 A C 0.564 178.165 177.584 0.028 0.000 1.064 25 A CA -0.562 51.496 52.037 0.035 0.000 0.727 25 A CB 1.907 20.897 19.000 -0.016 0.000 1.284 25 A HN 0.916 nan 8.150 nan 0.000 0.415 26 S N 0.774 116.479 115.700 0.008 0.000 2.423 26 S HA 0.007 4.476 4.470 -0.000 0.000 0.231 26 S C 0.679 175.283 174.600 0.006 0.000 1.014 26 S CA 1.012 59.218 58.200 0.010 0.000 0.965 26 S CB -0.333 62.872 63.200 0.009 0.000 0.785 26 S HN 0.669 nan 8.310 nan 0.000 0.495 27 K N 0.804 121.199 120.400 -0.007 0.000 2.400 27 K HA 0.521 4.841 4.320 -0.000 0.000 0.246 27 K C -0.775 175.824 176.600 -0.002 0.000 0.995 27 K CA -0.681 55.603 56.287 -0.004 0.000 0.840 27 K CB 1.614 34.109 32.500 -0.008 0.000 1.293 27 K HN 0.061 nan 8.250 nan 0.000 0.445 28 S N 0.595 116.306 115.700 0.018 0.000 2.537 28 S HA 0.035 4.505 4.470 -0.000 0.000 0.286 28 S C 0.684 175.307 174.600 0.037 0.000 1.299 28 S CA -0.689 57.540 58.200 0.048 0.000 1.067 28 S CB 0.192 63.420 63.200 0.047 0.000 0.864 28 S HN 0.481 nan 8.310 nan 0.000 0.494 29 V N 2.764 122.722 119.914 0.073 0.000 3.249 29 V HA 0.455 4.575 4.120 -0.000 0.000 0.338 29 V C 0.509 176.731 176.094 0.213 0.000 1.363 29 V CA 0.142 62.476 62.300 0.057 0.000 1.205 29 V CB -0.078 31.657 31.823 -0.147 0.000 1.164 29 V HN 0.675 nan 8.190 nan 0.000 0.458 30 S N 0.103 115.914 115.700 0.186 0.000 2.819 30 S HA 0.070 4.539 4.470 -0.000 0.000 0.249 30 S C 1.648 176.322 174.600 0.123 0.000 1.030 30 S CA 0.473 58.780 58.200 0.179 0.000 1.052 30 S CB 0.630 63.920 63.200 0.151 0.000 1.017 30 S HN 0.843 nan 8.310 nan 0.000 0.576 31 T N 0.244 114.864 114.554 0.111 0.000 3.035 31 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 31 T C 1.730 176.469 174.700 0.065 0.000 1.109 31 T CA 1.339 63.480 62.100 0.069 0.000 1.119 31 T CB -0.329 68.572 68.868 0.054 0.000 0.900 31 T HN 0.390 nan 8.240 nan 0.000 0.503 32 S N -0.534 115.231 115.700 0.107 0.000 2.535 32 S HA 0.632 5.102 4.470 -0.000 0.000 0.214 32 S C 1.436 176.080 174.600 0.074 0.000 0.980 32 S CA 0.282 58.541 58.200 0.099 0.000 0.907 32 S CB 0.208 63.486 63.200 0.131 0.000 0.790 32 S HN 0.922 nan 8.310 nan 0.000 0.510 33 G N 0.314 109.134 108.800 0.033 0.000 2.535 33 G HA2 0.048 4.008 3.960 -0.000 0.000 0.095 33 G HA3 0.048 4.008 3.960 -0.000 0.000 0.095 33 G C -0.716 174.031 174.900 -0.255 0.000 2.409 33 G CA -0.487 44.508 45.100 -0.175 0.000 1.254 33 G HN 0.347 nan 8.290 nan 0.000 0.367 34 Y N 1.780 122.100 120.300 0.034 0.000 2.326 34 Y HA 0.668 5.218 4.550 -0.000 0.000 0.324 34 Y C 0.890 176.706 175.900 -0.140 0.000 1.291 34 Y CA -0.026 58.010 58.100 -0.107 0.000 1.348 34 Y CB 1.389 39.693 38.460 -0.259 0.000 1.294 34 Y HN 0.173 nan 8.280 nan 0.000 0.525 35 S N 1.145 116.866 115.700 0.035 0.000 2.399 35 S HA 0.207 4.676 4.470 -0.000 0.000 0.301 35 S C -1.062 173.439 174.600 -0.164 0.000 1.093 35 S CA -0.651 57.589 58.200 0.066 0.000 1.077 35 S CB -0.626 62.732 63.200 0.263 0.000 0.980 35 S HN 0.430 nan 8.310 nan 0.000 0.494 36 Y N 3.366 123.659 120.300 -0.012 0.000 2.623 36 Y HA 0.258 4.808 4.550 -0.000 0.000 0.341 36 Y C 0.454 176.130 175.900 -0.374 0.000 1.292 36 Y CA -0.106 57.917 58.100 -0.129 0.000 1.840 36 Y CB -0.212 38.278 38.460 0.049 0.000 1.865 36 Y HN 0.345 nan 8.280 nan 0.000 0.440 37 M N 1.633 120.883 119.600 -0.582 0.000 2.327 37 M HA 0.337 4.817 4.480 -0.000 0.000 0.298 37 M C -1.106 174.763 176.300 -0.718 0.000 1.065 37 M CA -0.652 54.210 55.300 -0.729 0.000 0.916 37 M CB 1.807 33.783 32.600 -1.040 0.000 1.630 37 M HN 0.521 nan 8.290 nan 0.000 0.442 38 H N 0.589 119.517 119.070 -0.237 0.000 2.797 38 H HA 0.591 5.147 4.556 -0.000 0.000 0.372 38 H C -1.608 173.541 175.328 -0.297 0.000 1.168 38 H CA -0.449 55.504 56.048 -0.158 0.000 1.163 38 H CB 1.888 31.615 29.762 -0.058 0.000 1.778 38 H HN 0.601 nan 8.280 nan 0.000 0.551 39 W N 1.400 122.695 121.300 -0.009 0.000 2.702 39 W HA 0.466 5.125 4.660 -0.000 0.000 0.331 39 W C -1.301 175.134 176.519 -0.140 0.000 1.049 39 W CA -0.544 56.844 57.345 0.072 0.000 1.230 39 W CB 1.134 30.665 29.460 0.118 0.000 1.408 39 W HN 0.450 nan 8.180 nan 0.000 0.492 40 Y N 1.136 121.749 120.300 0.521 0.000 2.524 40 Y HA 0.422 4.972 4.550 -0.000 0.000 0.344 40 Y C -0.095 176.000 175.900 0.326 0.000 1.012 40 Y CA -1.383 56.935 58.100 0.363 0.000 1.068 40 Y CB 2.178 40.835 38.460 0.330 0.000 1.249 40 Y HN 0.290 nan 8.280 nan 0.000 0.468 41 Q N 2.509 122.465 119.800 0.259 0.000 2.340 41 Q HA 0.410 4.750 4.340 -0.000 0.000 0.268 41 Q C -1.673 174.307 176.000 -0.033 0.000 1.031 41 Q CA -0.826 54.919 55.803 -0.097 0.000 0.804 41 Q CB 2.061 30.678 28.738 -0.202 0.000 1.286 41 Q HN 0.824 nan 8.270 nan 0.000 0.448 42 Q N 3.382 123.127 119.800 -0.092 0.000 2.304 42 Q HA 0.395 4.734 4.340 -0.000 0.000 0.270 42 Q C -1.557 174.411 176.000 -0.054 0.000 1.035 42 Q CA -0.524 55.276 55.803 -0.005 0.000 0.781 42 Q CB 1.733 30.543 28.738 0.119 0.000 1.261 42 Q HN 0.530 nan 8.270 nan 0.000 0.444 43 K N 3.617 123.996 120.400 -0.034 0.000 2.156 43 K HA 0.504 4.823 4.320 -0.000 0.000 0.254 43 K C -2.526 174.073 176.600 -0.002 0.000 0.950 43 K CA -2.038 54.236 56.287 -0.021 0.000 0.849 43 K CB 1.262 33.752 32.500 -0.017 0.000 1.100 43 K HN 0.394 nan 8.250 nan 0.000 0.434 44 P HA -0.093 nan 4.420 nan 0.000 0.261 44 P C 0.505 177.810 177.300 0.008 0.000 1.173 44 P CA 1.060 64.170 63.100 0.016 0.000 0.760 44 P CB 0.295 32.010 31.700 0.025 0.000 0.783 45 G N 1.654 110.458 108.800 0.006 0.000 2.162 45 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 45 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 45 G C -0.054 174.842 174.900 -0.007 0.000 0.976 45 G CA -0.187 44.913 45.100 0.000 0.000 0.655 45 G HN 0.593 nan 8.290 nan 0.000 0.533 46 Q N 0.125 119.920 119.800 -0.009 0.000 2.413 46 Q HA 0.529 4.869 4.340 -0.000 0.000 0.276 46 Q C -2.470 173.517 176.000 -0.022 0.000 1.099 46 Q CA -2.098 53.697 55.803 -0.013 0.000 0.814 46 Q CB 2.734 31.467 28.738 -0.008 0.000 1.379 46 Q HN 0.202 nan 8.270 nan 0.000 0.436 47 P HA 0.138 nan 4.420 nan 0.000 0.270 47 P C -2.570 174.716 177.300 -0.023 0.000 1.223 47 P CA -1.189 61.887 63.100 -0.041 0.000 0.785 47 P CB -0.413 31.267 31.700 -0.034 0.000 0.923 48 P HA 0.171 nan 4.420 nan 0.000 0.269 48 P C -0.318 177.053 177.300 0.118 0.000 1.215 48 P CA 0.240 63.357 63.100 0.028 0.000 0.780 48 P CB 0.392 32.045 31.700 -0.078 0.000 0.898 49 K N 2.262 122.771 120.400 0.182 0.000 2.292 49 K HA 0.403 4.723 4.320 -0.000 0.000 0.257 49 K C -0.977 175.754 176.600 0.218 0.000 0.940 49 K CA -1.001 55.380 56.287 0.157 0.000 0.811 49 K CB 0.813 33.340 32.500 0.044 0.000 1.120 49 K HN 0.237 nan 8.250 nan 0.000 0.428 50 L N 5.889 127.201 121.223 0.149 0.000 2.410 50 L HA 0.137 4.477 4.340 -0.000 0.000 0.273 50 L C 0.016 176.832 176.870 -0.090 0.000 1.144 50 L CA 0.581 55.351 54.840 -0.117 0.000 0.863 50 L CB 0.436 42.433 42.059 -0.102 0.000 1.140 50 L HN 0.859 nan 8.230 nan 0.000 0.463 51 L N 5.184 126.343 121.223 -0.107 0.000 2.435 51 L HA 0.305 4.645 4.340 -0.000 0.000 0.195 51 L C -0.082 176.803 176.870 0.026 0.000 1.072 51 L CA 0.031 54.829 54.840 -0.070 0.000 0.833 51 L CB 0.074 42.081 42.059 -0.088 0.000 1.081 51 L HN 0.414 nan 8.230 nan 0.000 0.485 52 I N -0.081 120.544 120.570 0.091 0.000 2.533 52 I HA 0.273 4.442 4.170 -0.000 0.000 0.290 52 I C -1.054 175.186 176.117 0.205 0.000 1.056 52 I CA -0.724 60.661 61.300 0.142 0.000 1.057 52 I CB 1.671 39.808 38.000 0.229 0.000 1.240 52 I HN 0.033 nan 8.210 nan 0.000 0.423 53 Y N 3.986 124.352 120.300 0.109 0.000 2.485 53 Y HA 0.750 5.300 4.550 -0.000 0.000 0.345 53 Y C 0.360 176.354 175.900 0.155 0.000 0.998 53 Y CA -1.523 56.705 58.100 0.213 0.000 1.059 53 Y CB 1.344 39.848 38.460 0.073 0.000 1.234 53 Y HN 0.439 nan 8.280 nan 0.000 0.461 54 L N 2.614 123.980 121.223 0.238 0.000 3.677 54 L HA -0.370 3.969 4.340 -0.000 0.000 0.464 54 L C 1.092 177.942 176.870 -0.032 0.000 1.278 54 L CA 0.752 55.571 54.840 -0.036 0.000 0.806 54 L CB -1.869 40.163 42.059 -0.045 0.000 1.610 54 L HN 1.403 nan 8.230 nan 0.000 0.867 55 A N -1.595 121.235 122.820 0.016 0.000 2.079 55 A HA -0.373 3.947 4.320 -0.000 0.000 0.230 55 A C 1.445 179.143 177.584 0.191 0.000 0.537 55 A CA 2.370 54.521 52.037 0.190 0.000 1.134 55 A CB -1.639 17.549 19.000 0.313 0.000 1.423 55 A HN 1.538 nan 8.150 nan 0.000 0.706 56 S N -1.044 114.684 115.700 0.047 0.000 2.817 56 S HA 0.346 4.816 4.470 -0.000 0.000 0.262 56 S C -0.160 174.373 174.600 -0.112 0.000 1.051 56 S CA 0.420 58.622 58.200 0.004 0.000 1.185 56 S CB -0.395 62.819 63.200 0.023 0.000 1.152 56 S HN 0.690 nan 8.310 nan 0.000 0.653 57 N N 2.209 120.725 118.700 -0.307 0.000 2.419 57 N HA 0.493 5.233 4.740 -0.000 0.000 0.264 57 N C -1.151 174.123 175.510 -0.394 0.000 1.031 57 N CA -0.563 52.173 53.050 -0.525 0.000 0.951 57 N CB 1.131 38.873 38.487 -1.243 0.000 1.101 57 N HN 0.172 nan 8.380 nan 0.000 0.488 58 L N 2.231 123.367 121.223 -0.145 0.000 2.418 58 L HA 0.140 4.480 4.340 -0.000 0.000 0.274 58 L C 0.428 177.351 176.870 0.088 0.000 1.135 58 L CA -0.181 54.656 54.840 -0.006 0.000 0.870 58 L CB 0.063 42.139 42.059 0.029 0.000 1.154 58 L HN 0.502 nan 8.230 nan 0.000 0.462 59 E N 2.887 123.178 120.200 0.151 0.000 2.415 59 E HA 0.096 4.446 4.350 -0.000 0.000 0.262 59 E C -0.431 176.235 176.600 0.109 0.000 1.038 59 E CA 0.180 56.702 56.400 0.205 0.000 0.921 59 E CB 0.635 30.412 29.700 0.128 0.000 0.950 59 E HN 0.666 nan 8.360 nan 0.000 0.438 60 S N 2.809 118.564 115.700 0.092 0.000 2.537 60 S HA 0.389 4.859 4.470 -0.000 0.000 0.286 60 S C 1.100 175.720 174.600 0.033 0.000 1.299 60 S CA 0.303 58.535 58.200 0.054 0.000 1.067 60 S CB 0.473 63.694 63.200 0.034 0.000 0.864 60 S HN 0.920 nan 8.310 nan 0.000 0.494 61 G N 1.113 109.932 108.800 0.032 0.000 2.195 61 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 61 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 61 G C 0.181 175.097 174.900 0.026 0.000 0.984 61 G CA -0.029 45.086 45.100 0.025 0.000 0.633 61 G HN 1.554 nan 8.290 nan 0.000 0.525 62 V N -0.329 119.601 119.914 0.027 0.000 2.509 62 V HA 0.818 4.938 4.120 -0.000 0.000 0.284 62 V C -1.364 174.786 176.094 0.093 0.000 1.047 62 V CA -1.930 60.383 62.300 0.021 0.000 0.952 62 V CB 1.363 33.152 31.823 -0.056 0.000 0.988 62 V HN 0.208 nan 8.190 nan 0.000 0.469 63 P HA 0.259 nan 4.420 nan 0.000 0.272 63 P C 0.519 177.947 177.300 0.214 0.000 1.223 63 P CA -0.044 63.166 63.100 0.183 0.000 0.784 63 P CB 1.416 33.237 31.700 0.202 0.000 0.923 64 A N 2.722 125.604 122.820 0.103 0.000 2.239 64 A HA -0.114 4.206 4.320 -0.000 0.000 0.209 64 A C 2.060 179.651 177.584 0.012 0.000 1.171 64 A CA 0.605 52.679 52.037 0.063 0.000 0.768 64 A CB -0.776 18.237 19.000 0.022 0.000 0.790 64 A HN 0.504 nan 8.150 nan 0.000 0.478 65 R N -1.183 119.295 120.500 -0.037 0.000 2.120 65 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 65 R C -0.449 175.669 176.300 -0.304 0.000 1.123 65 R CA 0.623 56.585 56.100 -0.231 0.000 0.975 65 R CB -0.279 29.806 30.300 -0.358 0.000 0.866 65 R HN 0.524 nan 8.270 nan 0.000 0.446 66 F N 0.798 120.728 119.950 -0.032 0.000 2.396 66 F HA 0.191 4.718 4.527 -0.000 0.000 0.343 66 F C 0.628 176.398 175.800 -0.049 0.000 1.104 66 F CA -0.428 57.544 58.000 -0.046 0.000 1.161 66 F CB 1.453 40.445 39.000 -0.013 0.000 1.146 66 F HN -0.105 nan 8.300 nan 0.000 0.522 67 S N 1.332 117.076 115.700 0.073 0.000 2.550 67 S HA 0.883 5.353 4.470 -0.000 0.000 0.270 67 S C -0.799 173.773 174.600 -0.048 0.000 1.145 67 S CA -0.809 57.402 58.200 0.019 0.000 0.852 67 S CB 1.638 64.840 63.200 0.003 0.000 1.119 67 S HN 0.954 nan 8.310 nan 0.000 0.465 68 G N 0.458 109.247 108.800 -0.019 0.000 2.481 68 G HA2 0.769 4.729 3.960 -0.000 0.000 0.315 68 G HA3 0.769 4.729 3.960 -0.000 0.000 0.315 68 G C -0.607 174.328 174.900 0.057 0.000 1.231 68 G CA -0.392 44.706 45.100 -0.004 0.000 0.968 68 G HN 1.655 nan 8.290 nan 0.000 0.482 69 S N -0.723 115.040 115.700 0.104 0.000 2.671 69 S HA 0.959 5.428 4.470 -0.000 0.000 0.277 69 S C -0.028 174.651 174.600 0.132 0.000 1.165 69 S CA 0.122 58.377 58.200 0.092 0.000 0.822 69 S CB 1.629 64.838 63.200 0.015 0.000 1.150 69 S HN 2.659 nan 8.310 nan 0.000 0.479 70 G N -0.202 108.594 108.800 -0.008 0.000 2.479 70 G HA2 0.411 4.371 3.960 -0.000 0.000 0.686 70 G HA3 0.411 4.371 3.960 -0.000 0.000 0.686 70 G C -0.597 174.069 174.900 -0.390 0.000 1.295 70 G CA -0.124 44.813 45.100 -0.272 0.000 0.922 70 G HN 1.797 nan 8.290 nan 0.000 0.582 71 S N -1.448 113.816 115.700 -0.727 0.000 2.567 71 S HA 0.784 5.254 4.470 -0.000 0.000 0.270 71 S C 1.194 175.549 174.600 -0.408 0.000 1.152 71 S CA 1.299 59.265 58.200 -0.390 0.000 0.835 71 S CB 0.970 64.092 63.200 -0.131 0.000 1.115 71 S HN 2.935 nan 8.310 nan 0.000 0.459 72 G N 2.421 111.211 108.800 -0.018 0.000 3.581 72 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.336 72 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.336 72 G C 1.141 176.121 174.900 0.133 0.000 1.259 72 G CA 1.924 47.057 45.100 0.055 0.000 1.001 72 G HN 1.544 nan 8.290 nan 0.000 0.662 73 T N -0.376 114.163 114.554 -0.027 0.000 2.971 73 T HA 0.384 4.734 4.350 -0.000 0.000 0.252 73 T C 0.069 174.792 174.700 0.037 0.000 1.022 73 T CA 1.314 63.450 62.100 0.060 0.000 0.980 73 T CB 0.078 68.955 68.868 0.015 0.000 1.044 73 T HN 0.510 nan 8.240 nan 0.000 0.501 74 D N 0.039 120.281 120.400 -0.262 0.000 2.649 74 D HA 0.563 5.203 4.640 -0.000 0.000 0.249 74 D C -1.533 174.460 176.300 -0.512 0.000 1.112 74 D CA -0.505 53.386 54.000 -0.182 0.000 0.850 74 D CB 1.064 41.795 40.800 -0.114 0.000 1.399 74 D HN 0.107 nan 8.370 nan 0.000 0.503 75 F N 1.063 121.096 119.950 0.138 0.000 2.578 75 F HA 0.542 5.069 4.527 -0.000 0.000 0.311 75 F C 0.137 176.133 175.800 0.327 0.000 1.094 75 F CA -0.727 57.414 58.000 0.235 0.000 0.923 75 F CB 2.457 41.627 39.000 0.284 0.000 1.230 75 F HN 0.152 nan 8.300 nan 0.000 0.450 76 T N 0.331 115.118 114.554 0.387 0.000 2.900 76 T HA 0.736 5.086 4.350 -0.000 0.000 0.295 76 T C -1.591 172.961 174.700 -0.246 0.000 1.044 76 T CA -0.786 61.381 62.100 0.111 0.000 0.995 76 T CB 1.960 70.824 68.868 -0.005 0.000 1.072 76 T HN 0.568 nan 8.240 nan 0.000 0.473 77 L N 2.427 123.200 121.223 -0.750 0.000 2.305 77 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 77 L C -0.825 175.759 176.870 -0.478 0.000 1.013 77 L CA -0.479 53.796 54.840 -0.940 0.000 0.819 77 L CB 1.062 42.143 42.059 -1.630 0.000 1.227 77 L HN 0.721 nan 8.230 nan 0.000 0.417 78 N N 6.315 124.832 118.700 -0.304 0.000 2.400 78 N HA 0.529 5.269 4.740 -0.000 0.000 0.288 78 N C -1.199 174.182 175.510 -0.216 0.000 1.024 78 N CA -0.362 52.558 53.050 -0.217 0.000 0.894 78 N CB 2.168 40.569 38.487 -0.144 0.000 1.173 78 N HN 0.522 nan 8.380 nan 0.000 0.487 79 I N 2.125 122.541 120.570 -0.257 0.000 2.418 79 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 79 I C -0.304 175.695 176.117 -0.196 0.000 1.008 79 I CA -0.608 60.463 61.300 -0.381 0.000 1.104 79 I CB 1.511 39.202 38.000 -0.515 0.000 1.264 79 I HN 0.422 nan 8.210 nan 0.000 0.438 80 H N 7.440 126.322 119.070 -0.312 0.000 3.184 80 H HA 0.331 4.887 4.556 -0.000 0.000 0.317 80 H C -3.205 172.016 175.328 -0.178 0.000 1.065 80 H CA -1.374 54.552 56.048 -0.204 0.000 1.462 80 H CB 2.489 32.159 29.762 -0.154 0.000 2.037 80 H HN 0.298 nan 8.280 nan 0.000 0.431 81 P HA 0.131 nan 4.420 nan 0.000 0.277 81 P C -0.179 177.012 177.300 -0.181 0.000 1.240 81 P CA -0.585 62.391 63.100 -0.208 0.000 0.798 81 P CB 1.543 33.135 31.700 -0.180 0.000 0.979 82 V N 2.555 122.398 119.914 -0.118 0.000 2.530 82 V HA 0.140 4.260 4.120 -0.000 0.000 0.282 82 V C 0.676 176.723 176.094 -0.078 0.000 1.048 82 V CA 0.294 62.523 62.300 -0.117 0.000 0.997 82 V CB 0.464 32.239 31.823 -0.079 0.000 0.987 82 V HN 0.530 nan 8.190 nan 0.000 0.477 83 E N 2.433 122.596 120.200 -0.062 0.000 2.249 83 E HA 0.399 4.749 4.350 -0.000 0.000 0.263 83 E C 0.698 177.299 176.600 0.002 0.000 0.950 83 E CA -0.602 55.781 56.400 -0.027 0.000 0.827 83 E CB 1.357 31.048 29.700 -0.016 0.000 1.220 83 E HN 0.638 nan 8.360 nan 0.000 0.411 84 E N 0.674 120.872 120.200 -0.003 0.000 2.160 84 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 84 E C 1.202 177.815 176.600 0.022 0.000 0.991 84 E CA 1.585 57.984 56.400 -0.001 0.000 0.810 84 E CB -0.006 29.682 29.700 -0.020 0.000 0.742 84 E HN 0.592 nan 8.360 nan 0.000 0.466 85 E N 0.667 120.891 120.200 0.040 0.000 2.418 85 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 85 E C 0.590 177.261 176.600 0.120 0.000 1.026 85 E CA 0.957 57.395 56.400 0.065 0.000 0.862 85 E CB 0.039 29.780 29.700 0.069 0.000 0.799 85 E HN 0.166 nan 8.360 nan 0.000 0.518 86 D N 1.580 122.071 120.400 0.152 0.000 2.363 86 D HA 0.061 4.701 4.640 -0.000 0.000 0.220 86 D C 0.306 176.768 176.300 0.270 0.000 0.994 86 D CA 0.615 54.779 54.000 0.273 0.000 0.890 86 D CB 0.033 40.970 40.800 0.227 0.000 0.906 86 D HN 0.305 nan 8.370 nan 0.000 0.530 87 A N 0.779 123.691 122.820 0.152 0.000 2.526 87 A HA 0.432 4.752 4.320 -0.000 0.000 0.267 87 A C 0.498 178.141 177.584 0.098 0.000 1.095 87 A CA 0.630 52.741 52.037 0.124 0.000 0.775 87 A CB -0.261 18.772 19.000 0.055 0.000 1.036 87 A HN 0.230 nan 8.150 nan 0.000 0.510 88 A N 2.429 125.314 122.820 0.108 0.000 2.456 88 A HA 0.702 5.022 4.320 -0.000 0.000 0.294 88 A C -0.292 177.249 177.584 -0.072 0.000 1.057 88 A CA -0.355 51.653 52.037 -0.048 0.000 0.623 88 A CB 0.169 19.029 19.000 -0.233 0.000 1.338 88 A HN 0.894 nan 8.150 nan 0.000 0.464 89 T N 1.036 115.479 114.554 -0.185 0.000 2.829 89 T HA 0.634 4.984 4.350 -0.000 0.000 0.282 89 T C -1.291 173.178 174.700 -0.385 0.000 0.990 89 T CA 0.331 62.318 62.100 -0.189 0.000 1.028 89 T CB 0.288 69.058 68.868 -0.164 0.000 0.951 89 T HN 0.355 nan 8.240 nan 0.000 0.460 90 Y N 1.530 121.762 120.300 -0.114 0.000 2.377 90 Y HA 0.565 5.114 4.550 -0.000 0.000 0.339 90 Y C -0.596 175.285 175.900 -0.031 0.000 1.011 90 Y CA -0.991 57.154 58.100 0.075 0.000 1.093 90 Y CB 1.340 39.917 38.460 0.195 0.000 1.201 90 Y HN 0.579 nan 8.280 nan 0.000 0.455 91 Y N 1.495 122.111 120.300 0.526 0.000 2.425 91 Y HA 0.509 5.059 4.550 -0.000 0.000 0.344 91 Y C 0.089 176.218 175.900 0.382 0.000 0.969 91 Y CA -1.457 56.900 58.100 0.427 0.000 1.052 91 Y CB 1.328 39.994 38.460 0.344 0.000 1.215 91 Y HN 0.775 nan 8.280 nan 0.000 0.451 92 c N 1.627 120.307 118.600 0.134 0.000 2.362 92 c HA 0.817 5.387 4.570 -0.000 0.000 0.363 92 c C -0.466 173.584 174.090 -0.066 0.000 1.220 92 c CA -0.492 55.566 56.329 -0.451 0.000 2.379 92 c CB 1.275 43.142 42.510 -1.072 0.000 2.351 92 c HN 0.904 nan 8.230 nan 0.000 0.582 93 Q N 0.760 120.438 119.800 -0.203 0.000 2.352 93 Q HA 0.358 4.697 4.340 -0.000 0.000 0.270 93 Q C -1.880 174.014 176.000 -0.176 0.000 1.006 93 Q CA -0.221 55.449 55.803 -0.222 0.000 0.880 93 Q CB 1.897 30.517 28.738 -0.198 0.000 1.392 93 Q HN 1.073 nan 8.270 nan 0.000 0.401 94 H N 1.508 120.410 119.070 -0.279 0.000 2.768 94 H HA 0.487 5.043 4.556 -0.000 0.000 0.371 94 H C -0.819 174.416 175.328 -0.154 0.000 1.151 94 H CA 0.113 56.037 56.048 -0.207 0.000 1.165 94 H CB 2.188 31.832 29.762 -0.197 0.000 1.722 94 H HN 0.815 nan 8.280 nan 0.000 0.543 95 S N 4.113 119.346 115.700 -0.778 0.000 2.910 95 S HA 0.094 4.564 4.470 -0.000 0.000 0.167 95 S C 1.464 175.580 174.600 -0.807 0.000 0.681 95 S CA 0.364 58.195 58.200 -0.615 0.000 0.828 95 S CB 0.511 63.549 63.200 -0.270 0.000 0.739 95 S HN 0.830 nan 8.310 nan 0.000 0.611 96 R N 2.318 122.467 120.500 -0.585 0.000 1.369 96 R HA -0.413 3.927 4.340 -0.000 0.000 0.056 96 R C 1.388 177.560 176.300 -0.212 0.000 0.958 96 R CA 3.056 58.944 56.100 -0.352 0.000 1.206 96 R CB -1.939 28.276 30.300 -0.142 0.000 0.475 96 R HN 0.785 nan 8.270 nan 0.000 0.479 97 E N -0.809 119.292 120.200 -0.165 0.000 2.329 97 E HA 0.280 4.630 4.350 -0.000 0.000 0.189 97 E C -0.171 176.382 176.600 -0.078 0.000 0.997 97 E CA -0.111 56.245 56.400 -0.074 0.000 1.062 97 E CB 0.046 29.746 29.700 0.000 0.000 1.260 97 E HN 0.172 nan 8.360 nan 0.000 0.490 98 L N 1.951 123.136 121.223 -0.064 0.000 2.325 98 L HA 0.380 4.720 4.340 -0.000 0.000 0.281 98 L C -1.085 175.723 176.870 -0.103 0.000 1.004 98 L CA -0.922 53.882 54.840 -0.060 0.000 0.823 98 L CB 1.799 43.848 42.059 -0.017 0.000 1.236 98 L HN 0.280 nan 8.230 nan 0.000 0.415 99 L N 4.317 125.462 121.223 -0.130 0.000 2.513 99 L HA 0.370 4.710 4.340 -0.000 0.000 0.272 99 L C 0.049 176.839 176.870 -0.133 0.000 1.187 99 L CA 0.967 55.698 54.840 -0.182 0.000 0.895 99 L CB 0.643 42.602 42.059 -0.166 0.000 1.147 99 L HN 0.782 nan 8.230 nan 0.000 0.483 100 T N 4.733 119.181 114.554 -0.176 0.000 2.916 100 T HA 0.516 4.866 4.350 -0.000 0.000 0.298 100 T C -0.890 173.696 174.700 -0.190 0.000 1.031 100 T CA -0.442 61.608 62.100 -0.084 0.000 0.993 100 T CB 0.370 69.244 68.868 0.010 0.000 1.045 100 T HN 0.292 nan 8.240 nan 0.000 0.454 101 F N 2.221 122.161 119.950 -0.016 0.000 2.422 101 F HA 0.635 5.162 4.527 -0.000 0.000 0.333 101 F C 1.425 177.260 175.800 0.058 0.000 1.095 101 F CA -0.365 57.631 58.000 -0.006 0.000 1.038 101 F CB 1.500 40.445 39.000 -0.091 0.000 1.156 101 F HN 0.755 nan 8.300 nan 0.000 0.483 102 G N 0.656 109.637 108.800 0.302 0.000 2.664 102 G HA2 0.329 4.289 3.960 -0.000 0.000 0.242 102 G HA3 0.329 4.289 3.960 -0.000 0.000 0.242 102 G C 0.707 175.809 174.900 0.336 0.000 1.225 102 G CA -0.034 45.215 45.100 0.249 0.000 0.849 102 G HN 0.912 nan 8.290 nan 0.000 0.581 103 A N -0.323 122.636 122.820 0.232 0.000 2.119 103 A HA 0.497 4.817 4.320 -0.000 0.000 0.217 103 A C 1.570 179.277 177.584 0.205 0.000 1.153 103 A CA 1.532 53.697 52.037 0.213 0.000 0.692 103 A CB -0.876 18.205 19.000 0.135 0.000 0.799 103 A HN 2.620 nan 8.150 nan 0.000 0.458 104 G N -2.356 106.520 108.800 0.126 0.000 2.719 104 G HA2 0.093 4.053 3.960 -0.000 0.000 0.686 104 G HA3 0.093 4.053 3.960 -0.000 0.000 0.686 104 G C -0.486 174.369 174.900 -0.074 0.000 1.201 104 G CA -0.360 44.604 45.100 -0.227 0.000 0.768 104 G HN 0.680 nan 8.290 nan 0.000 0.629 105 T N 2.325 116.848 114.554 -0.050 0.000 2.809 105 T HA 0.508 4.857 4.350 -0.000 0.000 0.284 105 T C 0.259 175.005 174.700 0.077 0.000 0.992 105 T CA -0.616 61.520 62.100 0.060 0.000 0.957 105 T CB 1.654 70.603 68.868 0.135 0.000 0.942 105 T HN 0.668 nan 8.240 nan 0.000 0.439 106 K N 4.067 124.507 120.400 0.066 0.000 2.285 106 K HA 0.375 4.694 4.320 -0.000 0.000 0.286 106 K C -0.545 176.137 176.600 0.138 0.000 1.072 106 K CA -0.531 55.810 56.287 0.090 0.000 0.913 106 K CB 0.532 33.072 32.500 0.066 0.000 1.067 106 K HN 0.553 nan 8.250 nan 0.000 0.479 107 L N 4.314 125.663 121.223 0.210 0.000 2.276 107 L HA 0.275 4.615 4.340 -0.000 0.000 0.286 107 L C -0.878 176.090 176.870 0.162 0.000 1.061 107 L CA -0.220 54.736 54.840 0.192 0.000 0.807 107 L CB 0.809 43.031 42.059 0.272 0.000 1.177 107 L HN 0.675 nan 8.230 nan 0.000 0.429 108 E N 3.973 124.256 120.200 0.138 0.000 2.227 108 E HA 0.478 4.828 4.350 -0.000 0.000 0.268 108 E C -1.313 175.371 176.600 0.139 0.000 0.907 108 E CA -0.697 55.798 56.400 0.158 0.000 0.786 108 E CB 2.413 32.227 29.700 0.189 0.000 1.191 108 E HN 0.416 nan 8.360 nan 0.000 0.411 109 L N 2.265 123.571 121.223 0.138 0.000 2.334 109 L HA 0.350 4.690 4.340 -0.000 0.000 0.277 109 L C -0.074 176.875 176.870 0.131 0.000 1.075 109 L CA -0.096 54.799 54.840 0.092 0.000 0.804 109 L CB 0.825 42.903 42.059 0.031 0.000 1.174 109 L HN 0.345 nan 8.230 nan 0.000 0.438 110 K N 2.887 123.325 120.400 0.064 0.000 2.118 110 K HA 0.764 5.084 4.320 -0.000 0.000 0.267 110 K C -0.553 175.935 176.600 -0.187 0.000 0.991 110 K CA -0.647 55.659 56.287 0.031 0.000 0.916 110 K CB 1.446 33.982 32.500 0.059 0.000 1.041 110 K HN 0.618 nan 8.250 nan 0.000 0.455 111 R N -0.465 119.756 120.500 -0.466 0.000 2.756 111 R HA 0.555 4.895 4.340 -0.000 0.000 0.273 111 R C -1.511 174.541 176.300 -0.413 0.000 1.030 111 R CA -1.134 54.699 56.100 -0.446 0.000 0.887 111 R CB 0.436 30.446 30.300 -0.483 0.000 1.274 111 R HN 0.526 nan 8.270 nan 0.000 0.461 112 A N 0.951 123.646 122.820 -0.208 0.000 2.483 112 A HA 0.236 4.556 4.320 -0.000 0.000 0.238 112 A C -0.702 176.915 177.584 0.055 0.000 1.070 112 A CA 0.017 52.026 52.037 -0.048 0.000 0.770 112 A CB -0.278 18.716 19.000 -0.010 0.000 1.008 112 A HN 0.604 nan 8.150 nan 0.000 0.497 113 D N 0.502 121.020 120.400 0.196 0.000 2.414 113 D HA 0.469 5.109 4.640 -0.000 0.000 0.242 113 D C 0.083 176.553 176.300 0.283 0.000 1.129 113 D CA 1.446 55.650 54.000 0.340 0.000 0.885 113 D CB 0.896 41.835 40.800 0.232 0.000 1.198 113 D HN 0.767 nan 8.370 nan 0.000 0.437 114 A N 1.241 124.300 122.820 0.398 0.000 2.408 114 A HA 0.693 5.012 4.320 -0.000 0.000 0.295 114 A C -0.401 177.393 177.584 0.350 0.000 1.040 114 A CA -0.768 51.453 52.037 0.307 0.000 0.707 114 A CB 1.289 20.443 19.000 0.257 0.000 1.235 114 A HN 0.591 nan 8.150 nan 0.000 0.418 115 A N 3.928 126.898 122.820 0.249 0.000 2.407 115 A HA 0.672 4.992 4.320 -0.000 0.000 0.248 115 A C -2.206 175.447 177.584 0.115 0.000 1.082 115 A CA -1.117 51.030 52.037 0.184 0.000 0.785 115 A CB -0.406 18.678 19.000 0.139 0.000 1.020 115 A HN 0.594 nan 8.150 nan 0.000 0.489 116 P HA 0.153 nan 4.420 nan 0.000 0.271 116 P C -0.447 176.907 177.300 0.090 0.000 1.216 116 P CA 0.091 63.253 63.100 0.104 0.000 0.776 116 P CB 0.444 32.123 31.700 -0.037 0.000 0.881 117 T N 2.411 117.038 114.554 0.121 0.000 2.739 117 T HA 0.242 4.592 4.350 -0.000 0.000 0.298 117 T C 0.284 175.049 174.700 0.109 0.000 0.929 117 T CA -0.208 61.949 62.100 0.094 0.000 1.014 117 T CB -0.091 68.831 68.868 0.088 0.000 0.914 117 T HN 0.086 nan 8.240 nan 0.000 0.509 118 V N 4.524 124.482 119.914 0.073 0.000 2.407 118 V HA 0.624 4.744 4.120 -0.000 0.000 0.278 118 V C 0.284 176.421 176.094 0.071 0.000 1.037 118 V CA -0.714 61.627 62.300 0.068 0.000 0.900 118 V CB 1.335 33.159 31.823 0.001 0.000 0.983 118 V HN 1.011 nan 8.190 nan 0.000 0.459 119 S N 5.352 121.130 115.700 0.130 0.000 2.547 119 S HA 0.803 5.272 4.470 -0.000 0.000 0.281 119 S C -0.967 173.654 174.600 0.034 0.000 1.118 119 S CA -0.674 57.565 58.200 0.064 0.000 0.947 119 S CB 2.051 65.346 63.200 0.159 0.000 1.053 119 S HN 0.665 nan 8.310 nan 0.000 0.482 120 I N 2.355 122.805 120.570 -0.199 0.000 2.509 120 I HA 0.694 4.863 4.170 -0.000 0.000 0.293 120 I C -1.966 173.933 176.117 -0.363 0.000 1.020 120 I CA -1.338 59.925 61.300 -0.062 0.000 1.088 120 I CB 1.370 39.440 38.000 0.118 0.000 1.267 120 I HN 0.777 nan 8.210 nan 0.000 0.430 121 F N 7.189 127.153 119.950 0.023 0.000 2.518 121 F HA 0.531 5.058 4.527 -0.000 0.000 0.323 121 F C -2.285 173.373 175.800 -0.237 0.000 1.129 121 F CA -2.085 55.842 58.000 -0.123 0.000 0.920 121 F CB 1.492 40.444 39.000 -0.079 0.000 1.160 121 F HN 0.256 nan 8.300 nan 0.000 0.440 122 P HA 0.163 nan 4.420 nan 0.000 0.272 122 P C -2.537 174.610 177.300 -0.255 0.000 1.240 122 P CA -1.213 61.591 63.100 -0.494 0.000 0.791 122 P CB -0.150 31.127 31.700 -0.706 0.000 0.978 123 P HA 0.003 nan 4.420 nan 0.000 0.268 123 P C -0.055 177.119 177.300 -0.211 0.000 1.205 123 P CA 0.169 63.076 63.100 -0.322 0.000 0.771 123 P CB 0.148 31.536 31.700 -0.520 0.000 0.858 124 S N 0.657 116.272 115.700 -0.142 0.000 2.585 124 S HA 0.038 4.508 4.470 -0.000 0.000 0.273 124 S C 1.609 176.158 174.600 -0.085 0.000 1.339 124 S CA 0.076 58.222 58.200 -0.091 0.000 1.028 124 S CB 0.617 63.776 63.200 -0.069 0.000 0.906 124 S HN 0.473 nan 8.310 nan 0.000 0.528 125 S N 1.257 116.925 115.700 -0.053 0.000 2.383 125 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 125 S C 1.653 176.233 174.600 -0.035 0.000 1.030 125 S CA 1.709 59.888 58.200 -0.035 0.000 1.002 125 S CB -0.813 62.377 63.200 -0.016 0.000 0.829 125 S HN 0.839 nan 8.310 nan 0.000 0.467 126 E N 0.386 120.564 120.200 -0.036 0.000 2.118 126 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 126 E C 2.269 178.843 176.600 -0.042 0.000 0.992 126 E CA 1.368 57.747 56.400 -0.034 0.000 0.804 126 E CB -0.163 29.517 29.700 -0.033 0.000 0.741 126 E HN 0.644 nan 8.360 nan 0.000 0.458 127 Q N 0.157 119.921 119.800 -0.061 0.000 2.049 127 Q HA -0.144 4.196 4.340 -0.000 0.000 0.198 127 Q C 2.096 178.057 176.000 -0.066 0.000 0.971 127 Q CA 0.644 56.404 55.803 -0.071 0.000 0.833 127 Q CB 0.168 28.845 28.738 -0.101 0.000 0.896 127 Q HN 0.198 nan 8.270 nan 0.000 0.434 128 L N 0.803 121.983 121.223 -0.071 0.000 2.079 128 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 128 L C 2.529 179.389 176.870 -0.017 0.000 1.081 128 L CA 2.337 57.151 54.840 -0.045 0.000 0.752 128 L CB -1.783 40.260 42.059 -0.028 0.000 0.896 128 L HN 0.471 nan 8.230 nan 0.000 0.433 129 T N -5.614 108.930 114.554 -0.017 0.000 3.113 129 T HA 0.009 4.359 4.350 -0.000 0.000 0.256 129 T C 1.606 176.299 174.700 -0.011 0.000 1.131 129 T CA 0.703 62.798 62.100 -0.008 0.000 1.074 129 T CB -0.088 68.775 68.868 -0.007 0.000 0.944 129 T HN 0.115 nan 8.240 nan 0.000 0.516 130 S N 0.344 116.032 115.700 -0.019 0.000 2.556 130 S HA 0.494 4.964 4.470 -0.000 0.000 0.216 130 S C 1.676 176.266 174.600 -0.016 0.000 0.970 130 S CA 0.109 58.299 58.200 -0.018 0.000 0.912 130 S CB 0.138 63.323 63.200 -0.024 0.000 0.790 130 S HN 0.903 nan 8.310 nan 0.000 0.504 131 G N 0.861 109.652 108.800 -0.014 0.000 2.176 131 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.232 131 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.232 131 G C 0.200 175.093 174.900 -0.012 0.000 0.986 131 G CA -0.346 44.751 45.100 -0.006 0.000 0.643 131 G HN 0.804 nan 8.290 nan 0.000 0.522 132 G N -0.940 107.841 108.800 -0.032 0.000 2.568 132 G HA2 0.910 4.869 3.960 -0.000 0.000 0.313 132 G HA3 0.910 4.869 3.960 -0.000 0.000 0.313 132 G C -0.433 174.414 174.900 -0.089 0.000 1.227 132 G CA -0.150 44.920 45.100 -0.049 0.000 0.979 132 G HN 1.695 nan 8.290 nan 0.000 0.486 133 A N 0.278 123.027 122.820 -0.118 0.000 2.547 133 A HA 0.665 4.985 4.320 -0.000 0.000 0.279 133 A C -0.463 176.984 177.584 -0.228 0.000 1.088 133 A CA -0.413 51.486 52.037 -0.229 0.000 0.796 133 A CB 1.048 19.903 19.000 -0.242 0.000 1.308 133 A HN 0.717 nan 8.150 nan 0.000 0.415 134 S N 1.078 116.635 115.700 -0.238 0.000 2.433 134 S HA 0.552 5.022 4.470 -0.000 0.000 0.310 134 S C -0.124 174.340 174.600 -0.228 0.000 1.097 134 S CA -0.460 57.612 58.200 -0.214 0.000 1.103 134 S CB 1.379 64.481 63.200 -0.163 0.000 0.992 134 S HN 0.653 nan 8.310 nan 0.000 0.469 135 V N 4.436 124.212 119.914 -0.230 0.000 2.370 135 V HA 0.400 4.520 4.120 -0.000 0.000 0.279 135 V C -0.097 176.013 176.094 0.026 0.000 1.029 135 V CA -0.616 61.636 62.300 -0.081 0.000 0.870 135 V CB 1.230 33.044 31.823 -0.015 0.000 0.984 135 V HN 0.638 nan 8.190 nan 0.000 0.451 136 V N 4.265 124.248 119.914 0.116 0.000 2.483 136 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 136 V C -0.102 176.079 176.094 0.145 0.000 1.035 136 V CA -0.439 61.874 62.300 0.022 0.000 0.896 136 V CB 1.743 33.413 31.823 -0.255 0.000 0.986 136 V HN 1.008 nan 8.190 nan 0.000 0.447 137 c N 6.334 124.966 118.600 0.052 0.000 2.364 137 c HA 0.689 5.259 4.570 -0.000 0.000 0.324 137 c C -0.602 173.400 174.090 -0.146 0.000 1.234 137 c CA -0.805 55.525 56.329 0.002 0.000 1.417 137 c CB -0.415 42.057 42.510 -0.063 0.000 2.101 137 c HN 0.750 nan 8.230 nan 0.000 0.466 138 F N 5.593 125.659 119.950 0.193 0.000 2.408 138 F HA 0.631 5.157 4.527 -0.000 0.000 0.344 138 F C -0.001 175.861 175.800 0.103 0.000 1.112 138 F CA -0.712 57.372 58.000 0.139 0.000 1.096 138 F CB 1.323 40.426 39.000 0.172 0.000 1.129 138 F HN 0.278 nan 8.300 nan 0.000 0.486 139 L N 4.538 125.943 121.223 0.303 0.000 2.366 139 L HA 0.387 4.727 4.340 -0.000 0.000 0.266 139 L C -0.757 176.346 176.870 0.388 0.000 1.010 139 L CA -0.342 54.643 54.840 0.243 0.000 0.879 139 L CB 0.454 42.576 42.059 0.106 0.000 1.228 139 L HN 0.469 nan 8.230 nan 0.000 0.439 140 N N 1.828 120.706 118.700 0.298 0.000 2.370 140 N HA 0.386 5.126 4.740 -0.000 0.000 0.303 140 N C -0.242 175.376 175.510 0.180 0.000 1.103 140 N CA -0.818 52.357 53.050 0.208 0.000 0.848 140 N CB 1.325 39.876 38.487 0.107 0.000 1.235 140 N HN 0.434 nan 8.380 nan 0.000 0.496 141 N N -0.227 118.498 118.700 0.042 0.000 2.727 141 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 141 N C -1.276 174.294 175.510 0.101 0.000 1.040 141 N CA 0.448 53.504 53.050 0.009 0.000 0.712 141 N CB -1.469 37.037 38.487 0.031 0.000 0.912 141 N HN 0.486 nan 8.380 nan 0.000 0.545 142 F N -1.746 118.273 119.950 0.115 0.000 2.575 142 F HA 0.845 5.372 4.527 -0.000 0.000 0.330 142 F C -0.327 175.658 175.800 0.309 0.000 1.056 142 F CA -1.339 56.719 58.000 0.096 0.000 0.964 142 F CB 1.214 40.102 39.000 -0.185 0.000 1.258 142 F HN -0.009 nan 8.300 nan 0.000 0.484 143 Y N 2.019 122.631 120.300 0.519 0.000 2.480 143 Y HA 0.496 5.046 4.550 -0.000 0.000 0.329 143 Y C -2.942 173.297 175.900 0.566 0.000 1.127 143 Y CA -2.283 56.116 58.100 0.498 0.000 1.037 143 Y CB 2.424 41.064 38.460 0.301 0.000 1.320 143 Y HN 0.508 nan 8.280 nan 0.000 0.446 144 P HA 0.147 nan 4.420 nan 0.000 0.289 144 P C -0.304 176.938 177.300 -0.097 0.000 1.299 144 P CA -0.099 62.561 63.100 -0.734 0.000 0.766 144 P CB 1.058 32.397 31.700 -0.601 0.000 1.226 145 K N -0.828 119.300 120.400 -0.452 0.000 2.147 145 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 145 K C -0.024 176.583 176.600 0.012 0.000 1.049 145 K CA 1.170 57.161 56.287 -0.493 0.000 0.936 145 K CB -0.784 31.062 32.500 -1.089 0.000 0.722 145 K HN 0.193 nan 8.250 nan 0.000 0.446 146 D N 0.964 121.334 120.400 -0.050 0.000 2.425 146 D HA 0.318 4.958 4.640 -0.000 0.000 0.247 146 D C -0.821 175.520 176.300 0.068 0.000 1.147 146 D CA 0.384 54.374 54.000 -0.017 0.000 0.879 146 D CB 0.793 41.551 40.800 -0.070 0.000 1.179 146 D HN 0.296 nan 8.370 nan 0.000 0.456 147 I N 2.101 122.697 120.570 0.043 0.000 2.785 147 I HA 0.229 4.398 4.170 -0.000 0.000 0.293 147 I C -1.730 174.409 176.117 0.036 0.000 1.446 147 I CA -0.693 60.596 61.300 -0.018 0.000 1.028 147 I CB 1.632 39.425 38.000 -0.345 0.000 1.349 147 I HN 0.157 nan 8.210 nan 0.000 0.438 148 N N 5.501 124.202 118.700 0.002 0.000 2.392 148 N HA 0.528 5.268 4.740 -0.000 0.000 0.283 148 N C -1.372 174.128 175.510 -0.016 0.000 1.003 148 N CA -0.286 52.779 53.050 0.025 0.000 0.892 148 N CB 2.648 41.142 38.487 0.013 0.000 1.193 148 N HN 0.233 nan 8.380 nan 0.000 0.487 149 V N 2.430 122.349 119.914 0.008 0.000 2.513 149 V HA 0.421 4.540 4.120 -0.000 0.000 0.299 149 V C 0.214 176.281 176.094 -0.046 0.000 1.035 149 V CA -0.665 61.594 62.300 -0.068 0.000 0.889 149 V CB 1.920 33.695 31.823 -0.080 0.000 0.988 149 V HN 0.481 nan 8.190 nan 0.000 0.440 150 K N 2.906 123.229 120.400 -0.129 0.000 2.316 150 K HA 0.507 4.827 4.320 -0.000 0.000 0.251 150 K C -1.896 174.598 176.600 -0.176 0.000 0.934 150 K CA -0.645 55.606 56.287 -0.059 0.000 0.802 150 K CB 1.847 34.324 32.500 -0.038 0.000 1.171 150 K HN 0.631 nan 8.250 nan 0.000 0.426 151 W N 2.711 124.008 121.300 -0.006 0.000 2.520 151 W HA 0.432 5.092 4.660 -0.000 0.000 0.323 151 W C -0.275 176.223 176.519 -0.035 0.000 1.062 151 W CA -0.495 56.845 57.345 -0.007 0.000 1.215 151 W CB 1.596 31.062 29.460 0.009 0.000 1.340 151 W HN 0.253 nan 8.180 nan 0.000 0.516 152 K N 3.707 124.220 120.400 0.187 0.000 2.427 152 K HA 0.615 4.935 4.320 -0.000 0.000 0.252 152 K C -1.052 175.527 176.600 -0.035 0.000 0.931 152 K CA -0.811 55.501 56.287 0.042 0.000 0.793 152 K CB 2.235 34.719 32.500 -0.027 0.000 1.211 152 K HN 0.345 nan 8.250 nan 0.000 0.426 153 I N 2.103 122.571 120.570 -0.169 0.000 2.465 153 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 153 I C -0.500 175.426 176.117 -0.319 0.000 1.014 153 I CA -0.697 60.354 61.300 -0.416 0.000 1.093 153 I CB 1.831 39.467 38.000 -0.608 0.000 1.267 153 I HN 0.660 nan 8.210 nan 0.000 0.431 154 D N 5.113 125.321 120.400 -0.320 0.000 2.713 154 D HA -0.208 4.432 4.640 -0.000 0.000 0.231 154 D C 1.145 177.372 176.300 -0.122 0.000 1.173 154 D CA 1.735 55.628 54.000 -0.178 0.000 0.628 154 D CB -0.960 39.776 40.800 -0.107 0.000 1.033 154 D HN 1.160 nan 8.370 nan 0.000 0.419 155 G N -1.457 107.271 108.800 -0.120 0.000 2.143 155 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 155 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 155 G C 0.248 175.109 174.900 -0.065 0.000 0.981 155 G CA 0.567 45.619 45.100 -0.080 0.000 0.665 155 G HN 0.842 nan 8.290 nan 0.000 0.528 156 S N -0.662 114.993 115.700 -0.076 0.000 2.541 156 S HA 0.534 5.004 4.470 -0.000 0.000 0.280 156 S C -0.242 174.331 174.600 -0.045 0.000 1.112 156 S CA -0.246 57.922 58.200 -0.054 0.000 0.925 156 S CB 1.633 64.802 63.200 -0.051 0.000 1.067 156 S HN 0.489 nan 8.310 nan 0.000 0.479 157 E N 2.337 122.526 120.200 -0.017 0.000 2.366 157 E HA 0.162 4.512 4.350 -0.000 0.000 0.266 157 E C -0.592 176.017 176.600 0.015 0.000 1.015 157 E CA 0.013 56.422 56.400 0.014 0.000 0.906 157 E CB 0.442 30.155 29.700 0.021 0.000 0.979 157 E HN 0.286 nan 8.360 nan 0.000 0.443 158 R N 2.368 122.897 120.500 0.048 0.000 2.664 158 R HA 0.235 4.575 4.340 -0.000 0.000 0.286 158 R C 0.240 176.582 176.300 0.070 0.000 0.967 158 R CA -0.156 55.963 56.100 0.031 0.000 0.933 158 R CB 1.329 31.625 30.300 -0.006 0.000 1.146 158 R HN 0.607 nan 8.270 nan 0.000 0.468 159 Q N 0.162 119.983 119.800 0.035 0.000 2.313 159 Q HA 0.226 4.566 4.340 -0.000 0.000 0.263 159 Q C -0.424 175.583 176.000 0.011 0.000 0.820 159 Q CA -0.074 55.756 55.803 0.045 0.000 0.974 159 Q CB 0.725 29.491 28.738 0.046 0.000 1.156 159 Q HN 0.571 nan 8.270 nan 0.000 0.517 160 N N 0.637 119.330 118.700 -0.010 0.000 2.518 160 N HA 0.208 4.948 4.740 -0.000 0.000 0.266 160 N C 0.490 175.965 175.510 -0.059 0.000 1.196 160 N CA 0.593 53.630 53.050 -0.023 0.000 0.947 160 N CB 0.624 39.102 38.487 -0.016 0.000 1.098 160 N HN 0.326 nan 8.380 nan 0.000 0.450 161 G N 0.260 109.026 108.800 -0.056 0.000 2.160 161 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.251 161 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.251 161 G C -0.228 174.589 174.900 -0.138 0.000 1.008 161 G CA -0.201 44.846 45.100 -0.088 0.000 0.724 161 G HN 0.414 nan 8.290 nan 0.000 0.514 162 V N 0.998 120.850 119.914 -0.104 0.000 2.394 162 V HA 0.680 4.800 4.120 -0.000 0.000 0.282 162 V C 0.532 176.607 176.094 -0.032 0.000 1.031 162 V CA -0.541 61.694 62.300 -0.108 0.000 0.881 162 V CB 1.685 33.488 31.823 -0.034 0.000 0.982 162 V HN 0.305 nan 8.190 nan 0.000 0.451 163 L N 5.299 126.496 121.223 -0.043 0.000 2.356 163 L HA 0.622 4.961 4.340 -0.000 0.000 0.277 163 L C -0.578 176.255 176.870 -0.061 0.000 0.996 163 L CA -0.526 54.297 54.840 -0.028 0.000 0.822 163 L CB 2.064 44.099 42.059 -0.039 0.000 1.256 163 L HN 0.550 nan 8.230 nan 0.000 0.413 164 N N 1.251 119.880 118.700 -0.117 0.000 2.319 164 N HA 0.575 5.314 4.740 -0.000 0.000 0.305 164 N C -1.181 173.978 175.510 -0.584 0.000 1.103 164 N CA -0.448 52.357 53.050 -0.409 0.000 0.815 164 N CB 2.334 40.504 38.487 -0.529 0.000 1.288 164 N HN 0.404 nan 8.380 nan 0.000 0.493 165 S N 0.774 116.024 115.700 -0.749 0.000 2.546 165 S HA 0.609 5.079 4.470 -0.000 0.000 0.272 165 S C -1.765 172.575 174.600 -0.433 0.000 1.140 165 S CA -0.717 57.240 58.200 -0.405 0.000 0.920 165 S CB 0.624 63.763 63.200 -0.101 0.000 1.083 165 S HN 0.388 nan 8.310 nan 0.000 0.476 166 W N 3.059 124.436 121.300 0.128 0.000 2.666 166 W HA 0.368 5.028 4.660 -0.000 0.000 0.334 166 W C 0.462 177.056 176.519 0.124 0.000 1.051 166 W CA -0.801 56.634 57.345 0.149 0.000 1.224 166 W CB 1.625 31.174 29.460 0.149 0.000 1.405 166 W HN 0.745 nan 8.180 nan 0.000 0.513 167 T N -1.158 113.584 114.554 0.313 0.000 2.899 167 T HA 0.232 4.582 4.350 -0.000 0.000 0.284 167 T C -0.095 174.745 174.700 0.233 0.000 1.004 167 T CA -0.480 61.740 62.100 0.200 0.000 1.043 167 T CB 1.374 70.300 68.868 0.096 0.000 1.013 167 T HN 0.169 nan 8.240 nan 0.000 0.518 168 D N 0.464 120.951 120.400 0.144 0.000 2.384 168 D HA 0.173 4.813 4.640 -0.000 0.000 0.244 168 D C 0.319 176.595 176.300 -0.040 0.000 1.251 168 D CA -0.217 53.853 54.000 0.117 0.000 0.961 168 D CB 0.309 41.151 40.800 0.068 0.000 1.116 168 D HN 0.681 nan 8.370 nan 0.000 0.484 169 Q N 0.886 120.584 119.800 -0.169 0.000 2.300 169 Q HA -0.054 4.286 4.340 -0.000 0.000 0.280 169 Q C -0.435 175.394 176.000 -0.285 0.000 1.033 169 Q CA -0.118 55.352 55.803 -0.555 0.000 0.903 169 Q CB 0.594 29.061 28.738 -0.453 0.000 1.195 169 Q HN 0.377 nan 8.270 nan 0.000 0.386 170 D N 2.173 122.391 120.400 -0.303 0.000 2.458 170 D HA -0.036 4.604 4.640 -0.000 0.000 0.243 170 D C 0.103 176.336 176.300 -0.112 0.000 1.146 170 D CA 0.205 54.106 54.000 -0.164 0.000 0.877 170 D CB 1.159 41.868 40.800 -0.151 0.000 1.176 170 D HN 0.621 nan 8.370 nan 0.000 0.461 171 S N 3.128 118.787 115.700 -0.068 0.000 2.399 171 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 171 S C 1.608 176.189 174.600 -0.033 0.000 1.022 171 S CA 1.029 59.207 58.200 -0.036 0.000 0.983 171 S CB 0.269 63.457 63.200 -0.019 0.000 0.803 171 S HN 0.505 nan 8.310 nan 0.000 0.480 172 K N 0.645 121.020 120.400 -0.042 0.000 2.141 172 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 172 K C 1.220 177.793 176.600 -0.044 0.000 1.045 172 K CA 1.314 57.580 56.287 -0.035 0.000 0.971 172 K CB 0.028 32.509 32.500 -0.032 0.000 0.795 172 K HN 0.340 nan 8.250 nan 0.000 0.459 173 D N -1.377 118.988 120.400 -0.059 0.000 2.433 173 D HA 0.073 4.713 4.640 -0.000 0.000 0.211 173 D C -0.182 176.066 176.300 -0.087 0.000 1.114 173 D CA -0.032 53.930 54.000 -0.063 0.000 0.837 173 D CB 0.657 41.428 40.800 -0.049 0.000 0.984 173 D HN -0.075 nan 8.370 nan 0.000 0.505 174 S N -0.986 114.649 115.700 -0.108 0.000 3.490 174 S HA -0.182 4.288 4.470 -0.000 0.000 0.301 174 S C 0.590 175.106 174.600 -0.141 0.000 1.233 174 S CA 0.996 59.116 58.200 -0.134 0.000 0.914 174 S CB -2.822 60.312 63.200 -0.110 0.000 1.047 174 S HN 0.845 nan 8.310 nan 0.000 0.602 175 T N -1.171 113.292 114.554 -0.153 0.000 2.862 175 T HA 0.738 5.087 4.350 -0.000 0.000 0.276 175 T C -0.242 174.231 174.700 -0.379 0.000 0.974 175 T CA -0.553 61.489 62.100 -0.097 0.000 0.966 175 T CB 0.923 69.765 68.868 -0.043 0.000 1.072 175 T HN 0.185 nan 8.240 nan 0.000 0.538 176 Y N -0.740 119.369 120.300 -0.319 0.000 2.549 176 Y HA 0.675 5.225 4.550 -0.000 0.000 0.339 176 Y C 0.558 175.951 175.900 -0.844 0.000 1.053 176 Y CA -0.828 56.960 58.100 -0.520 0.000 1.105 176 Y CB 2.559 40.687 38.460 -0.554 0.000 1.258 176 Y HN 0.790 nan 8.280 nan 0.000 0.478 177 S N 2.054 117.594 115.700 -0.267 0.000 2.627 177 S HA 0.739 5.209 4.470 -0.000 0.000 0.283 177 S C -1.417 173.316 174.600 0.221 0.000 1.127 177 S CA -0.902 57.265 58.200 -0.055 0.000 0.863 177 S CB 2.101 65.302 63.200 0.003 0.000 1.121 177 S HN 0.640 nan 8.310 nan 0.000 0.479 178 M N 2.310 122.104 119.600 0.323 0.000 2.413 178 M HA 0.492 4.972 4.480 -0.000 0.000 0.287 178 M C -1.671 174.707 176.300 0.130 0.000 1.186 178 M CA -0.364 55.032 55.300 0.159 0.000 0.927 178 M CB 2.002 34.720 32.600 0.195 0.000 1.715 178 M HN 0.772 nan 8.290 nan 0.000 0.478 179 S N 2.007 117.701 115.700 -0.010 0.000 2.503 179 S HA 0.770 5.239 4.470 -0.000 0.000 0.301 179 S C -1.012 173.519 174.600 -0.114 0.000 1.087 179 S CA -0.612 57.602 58.200 0.023 0.000 1.042 179 S CB 2.013 65.284 63.200 0.118 0.000 1.043 179 S HN 0.661 nan 8.310 nan 0.000 0.489 180 S N 1.426 117.109 115.700 -0.029 0.000 2.561 180 S HA 0.712 5.182 4.470 -0.000 0.000 0.303 180 S C -1.086 173.647 174.600 0.221 0.000 1.110 180 S CA -0.447 57.819 58.200 0.110 0.000 1.034 180 S CB 1.173 64.521 63.200 0.246 0.000 1.010 180 S HN 0.834 nan 8.310 nan 0.000 0.482 181 T N 4.844 119.443 114.554 0.076 0.000 2.809 181 T HA 0.416 4.766 4.350 -0.000 0.000 0.284 181 T C -1.050 173.476 174.700 -0.289 0.000 0.992 181 T CA -0.435 61.622 62.100 -0.072 0.000 0.957 181 T CB 1.095 69.897 68.868 -0.109 0.000 0.942 181 T HN 0.469 nan 8.240 nan 0.000 0.439 182 L N 4.087 124.920 121.223 -0.649 0.000 2.255 182 L HA 0.541 4.880 4.340 -0.000 0.000 0.289 182 L C -0.209 176.409 176.870 -0.421 0.000 1.046 182 L CA 0.195 54.568 54.840 -0.778 0.000 0.816 182 L CB 0.663 41.835 42.059 -1.479 0.000 1.197 182 L HN 0.568 nan 8.230 nan 0.000 0.427 183 T N 7.087 121.481 114.554 -0.267 0.000 2.758 183 T HA 0.666 5.015 4.350 -0.000 0.000 0.285 183 T C -0.176 174.457 174.700 -0.111 0.000 0.981 183 T CA -0.338 61.660 62.100 -0.169 0.000 0.965 183 T CB 0.526 69.319 68.868 -0.125 0.000 0.927 183 T HN 0.582 nan 8.240 nan 0.000 0.448 184 L N 0.807 121.987 121.223 -0.071 0.000 2.250 184 L HA 0.836 5.176 4.340 -0.000 0.000 0.252 184 L C 0.522 177.397 176.870 0.010 0.000 1.054 184 L CA -1.507 53.332 54.840 -0.002 0.000 0.856 184 L CB 1.031 43.134 42.059 0.074 0.000 1.443 184 L HN 0.512 nan 8.230 nan 0.000 0.427 185 T N -2.899 111.680 114.554 0.042 0.000 2.899 185 T HA 0.138 4.487 4.350 -0.000 0.000 0.295 185 T C 0.945 175.693 174.700 0.079 0.000 1.033 185 T CA -0.442 61.682 62.100 0.041 0.000 1.084 185 T CB 1.313 70.205 68.868 0.040 0.000 0.979 185 T HN 0.804 nan 8.240 nan 0.000 0.532 186 K N 1.061 121.496 120.400 0.057 0.000 2.044 186 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 186 K C 1.329 178.016 176.600 0.144 0.000 1.049 186 K CA 2.357 58.700 56.287 0.093 0.000 0.927 186 K CB -0.750 31.780 32.500 0.050 0.000 0.713 186 K HN 0.717 nan 8.250 nan 0.000 0.443 187 D N 0.779 121.234 120.400 0.092 0.000 2.123 187 D HA -0.141 4.498 4.640 -0.000 0.000 0.196 187 D C 1.950 178.302 176.300 0.088 0.000 0.992 187 D CA 1.242 55.286 54.000 0.074 0.000 0.833 187 D CB -0.148 40.678 40.800 0.044 0.000 0.954 187 D HN 0.438 nan 8.370 nan 0.000 0.455 188 E N -0.624 119.648 120.200 0.119 0.000 2.051 188 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 188 E C 1.961 178.721 176.600 0.267 0.000 0.991 188 E CA 0.690 57.188 56.400 0.164 0.000 0.799 188 E CB -0.235 29.567 29.700 0.170 0.000 0.748 188 E HN 0.337 nan 8.360 nan 0.000 0.449 189 Y N 2.054 122.454 120.300 0.167 0.000 2.114 189 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 189 Y C 1.855 177.902 175.900 0.244 0.000 1.165 189 Y CA 1.575 59.811 58.100 0.226 0.000 1.148 189 Y CB 0.117 38.616 38.460 0.064 0.000 0.972 189 Y HN -0.050 nan 8.280 nan 0.000 0.504 190 E N 0.157 120.396 120.200 0.064 0.000 2.482 190 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 190 E C 1.860 178.401 176.600 -0.099 0.000 1.047 190 E CA 0.474 56.844 56.400 -0.049 0.000 0.869 190 E CB -0.148 29.586 29.700 0.056 0.000 0.836 190 E HN 0.600 nan 8.360 nan 0.000 0.520 191 R N 0.094 120.506 120.500 -0.147 0.000 2.299 191 R HA 0.066 4.406 4.340 -0.000 0.000 0.197 191 R C 0.119 176.080 176.300 -0.566 0.000 0.971 191 R CA 0.376 56.270 56.100 -0.343 0.000 1.030 191 R CB 0.183 30.230 30.300 -0.421 0.000 0.932 191 R HN 0.245 nan 8.270 nan 0.000 0.477 192 H N -1.900 117.121 119.070 -0.082 0.000 2.731 192 H HA 0.284 4.840 4.556 -0.000 0.000 0.368 192 H C 0.016 175.256 175.328 -0.147 0.000 1.168 192 H CA -0.703 55.254 56.048 -0.151 0.000 1.181 192 H CB 1.635 31.235 29.762 -0.270 0.000 1.743 192 H HN -0.144 nan 8.280 nan 0.000 0.547 193 N N -0.625 118.045 118.700 -0.049 0.000 2.482 193 N HA 0.043 4.783 4.740 -0.000 0.000 0.179 193 N C -0.273 175.194 175.510 -0.072 0.000 1.039 193 N CA 0.188 53.215 53.050 -0.038 0.000 0.884 193 N CB 0.804 39.270 38.487 -0.036 0.000 1.113 193 N HN 0.273 nan 8.380 nan 0.000 0.440 194 S N -0.343 115.207 115.700 -0.249 0.000 2.473 194 S HA 0.483 4.953 4.470 -0.000 0.000 0.307 194 S C -1.774 172.471 174.600 -0.592 0.000 1.094 194 S CA -0.527 57.497 58.200 -0.293 0.000 1.070 194 S CB 0.334 63.419 63.200 -0.190 0.000 1.019 194 S HN 0.106 nan 8.310 nan 0.000 0.480 195 Y N 1.790 121.806 120.300 -0.474 0.000 2.391 195 Y HA 0.529 5.079 4.550 -0.000 0.000 0.341 195 Y C 0.301 176.042 175.900 -0.264 0.000 0.965 195 Y CA -0.600 57.276 58.100 -0.372 0.000 1.067 195 Y CB 2.564 40.691 38.460 -0.554 0.000 1.199 195 Y HN 0.491 nan 8.280 nan 0.000 0.450 196 T N 2.475 117.063 114.554 0.056 0.000 2.991 196 T HA 0.423 4.773 4.350 -0.000 0.000 0.303 196 T C -1.077 173.497 174.700 -0.209 0.000 1.015 196 T CA -0.752 61.315 62.100 -0.056 0.000 1.007 196 T CB 0.330 69.148 68.868 -0.083 0.000 1.034 196 T HN 0.768 nan 8.240 nan 0.000 0.446 197 c N 2.743 121.069 118.600 -0.457 0.000 2.382 197 c HA 0.925 5.495 4.570 -0.000 0.000 0.327 197 c C -0.222 173.623 174.090 -0.409 0.000 1.250 197 c CA -0.947 54.904 56.329 -0.797 0.000 1.707 197 c CB 0.123 41.880 42.510 -1.255 0.000 2.272 197 c HN 1.014 nan 8.230 nan 0.000 0.506 198 E N 2.396 122.390 120.200 -0.343 0.000 2.272 198 E HA 0.685 5.035 4.350 -0.000 0.000 0.269 198 E C -1.024 175.470 176.600 -0.176 0.000 0.877 198 E CA -0.682 55.597 56.400 -0.202 0.000 0.755 198 E CB 1.955 31.574 29.700 -0.135 0.000 1.192 198 E HN 0.985 nan 8.360 nan 0.000 0.422 199 A N 2.608 125.345 122.820 -0.138 0.000 2.276 199 A HA 0.496 4.816 4.320 -0.000 0.000 0.316 199 A C -0.376 177.164 177.584 -0.072 0.000 1.229 199 A CA -0.624 51.339 52.037 -0.125 0.000 0.851 199 A CB 1.217 20.122 19.000 -0.158 0.000 1.165 199 A HN 0.569 nan 8.150 nan 0.000 0.513 200 T N 2.705 117.228 114.554 -0.052 0.000 2.743 200 T HA 0.504 4.854 4.350 -0.000 0.000 0.292 200 T C -0.587 174.125 174.700 0.021 0.000 0.972 200 T CA 0.265 62.355 62.100 -0.017 0.000 0.967 200 T CB 0.037 68.893 68.868 -0.020 0.000 0.926 200 T HN 0.777 nan 8.240 nan 0.000 0.459 201 H N 1.495 120.508 119.070 -0.094 0.000 2.907 201 H HA 0.499 5.054 4.556 -0.000 0.000 0.361 201 H C 0.554 175.852 175.328 -0.050 0.000 1.194 201 H CA -0.948 55.038 56.048 -0.102 0.000 1.152 201 H CB 1.352 31.035 29.762 -0.131 0.000 1.867 201 H HN 0.219 nan 8.280 nan 0.000 0.561 202 K N -0.221 119.756 120.400 -0.704 0.000 2.288 202 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 202 K C 1.718 178.165 176.600 -0.256 0.000 1.048 202 K CA 1.444 57.483 56.287 -0.413 0.000 0.956 202 K CB -0.108 32.150 32.500 -0.403 0.000 0.746 202 K HN 0.760 nan 8.250 nan 0.000 0.461 203 T N -2.596 111.817 114.554 -0.235 0.000 2.732 203 T HA -0.018 4.331 4.350 -0.000 0.000 0.261 203 T C 1.343 176.051 174.700 0.014 0.000 1.040 203 T CA 0.657 62.751 62.100 -0.009 0.000 1.145 203 T CB -0.231 68.734 68.868 0.162 0.000 0.866 203 T HN 0.035 nan 8.240 nan 0.000 0.427 204 S N -0.029 115.688 115.700 0.029 0.000 2.617 204 S HA 0.412 4.882 4.470 -0.000 0.000 0.283 204 S C 1.180 175.781 174.600 0.000 0.000 1.189 204 S CA -0.463 57.750 58.200 0.022 0.000 1.036 204 S CB 1.279 64.500 63.200 0.035 0.000 1.014 204 S HN 0.416 nan 8.310 nan 0.000 0.522 205 T N 2.490 117.044 114.554 -0.001 0.000 2.812 205 T HA 0.061 4.411 4.350 -0.000 0.000 0.264 205 T C 0.651 175.347 174.700 -0.007 0.000 1.042 205 T CA 0.802 62.898 62.100 -0.007 0.000 1.140 205 T CB -0.118 68.746 68.868 -0.005 0.000 0.870 205 T HN 0.518 nan 8.240 nan 0.000 0.445 206 S N 2.342 118.040 115.700 -0.003 0.000 2.616 206 S HA 0.428 4.898 4.470 -0.000 0.000 0.277 206 S C -2.390 172.207 174.600 -0.005 0.000 1.234 206 S CA -1.268 56.928 58.200 -0.006 0.000 1.028 206 S CB 1.172 64.369 63.200 -0.005 0.000 0.988 206 S HN 0.229 nan 8.310 nan 0.000 0.522 207 P HA 0.283 nan 4.420 nan 0.000 0.274 207 P C -0.854 176.431 177.300 -0.024 0.000 1.231 207 P CA -0.355 62.732 63.100 -0.022 0.000 0.790 207 P CB 0.415 32.094 31.700 -0.036 0.000 0.951 208 I N 2.235 122.788 120.570 -0.030 0.000 2.352 208 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 208 I C 0.772 176.853 176.117 -0.059 0.000 1.036 208 I CA -0.612 60.669 61.300 -0.033 0.000 1.336 208 I CB 1.111 39.094 38.000 -0.027 0.000 1.407 208 I HN 0.135 nan 8.210 nan 0.000 0.497 209 V N 5.025 124.907 119.914 -0.053 0.000 2.680 209 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 209 V C -0.799 175.261 176.094 -0.057 0.000 1.052 209 V CA -0.605 61.650 62.300 -0.074 0.000 0.908 209 V CB 2.055 33.837 31.823 -0.069 0.000 1.001 209 V HN 0.674 nan 8.190 nan 0.000 0.431 210 K N 2.992 123.349 120.400 -0.073 0.000 2.378 210 K HA 0.830 5.150 4.320 -0.000 0.000 0.252 210 K C -0.598 175.989 176.600 -0.022 0.000 0.931 210 K CA 0.160 56.425 56.287 -0.036 0.000 0.794 210 K CB 2.228 34.708 32.500 -0.033 0.000 1.181 210 K HN 1.271 nan 8.250 nan 0.000 0.425 211 S N 1.721 117.437 115.700 0.025 0.000 2.618 211 S HA 0.861 5.331 4.470 -0.000 0.000 0.277 211 S C -1.133 173.563 174.600 0.160 0.000 1.138 211 S CA -0.874 57.347 58.200 0.035 0.000 0.844 211 S CB 0.951 64.133 63.200 -0.029 0.000 1.127 211 S HN 0.485 nan 8.310 nan 0.000 0.474 212 F N -0.803 119.205 119.950 0.098 0.000 2.662 212 F HA 0.705 5.232 4.527 -0.000 0.000 0.312 212 F C -1.350 174.535 175.800 0.142 0.000 1.113 212 F CA -1.086 56.972 58.000 0.097 0.000 0.951 212 F CB 1.085 40.139 39.000 0.090 0.000 1.344 212 F HN 0.500 nan 8.300 nan 0.000 0.462 213 N N 2.264 121.165 118.700 0.335 0.000 2.444 213 N HA 0.251 4.991 4.740 -0.000 0.000 0.262 213 N C 0.778 176.541 175.510 0.422 0.000 0.974 213 N CA -0.512 52.679 53.050 0.235 0.000 0.933 213 N CB 2.155 40.724 38.487 0.138 0.000 1.137 213 N HN 0.872 nan 8.380 nan 0.000 0.498 214 R N 2.970 123.714 120.500 0.406 0.000 2.119 214 R HA -0.159 4.181 4.340 -0.000 0.000 0.246 214 R C 0.565 177.009 176.300 0.240 0.000 1.146 214 R CA 1.632 57.979 56.100 0.412 0.000 0.962 214 R CB -0.058 30.347 30.300 0.175 0.000 0.863 214 R HN 0.667 nan 8.270 nan 0.000 0.442 215 N N -0.099 118.695 118.700 0.156 0.000 2.410 215 N HA -0.016 4.724 4.740 -0.000 0.000 0.231 215 N C 0.202 175.768 175.510 0.094 0.000 1.172 215 N CA -0.303 52.808 53.050 0.102 0.000 0.849 215 N CB 0.502 39.027 38.487 0.063 0.000 1.116 215 N HN 0.276 nan 8.380 nan 0.000 0.485 216 E N 0.695 120.964 120.200 0.116 0.000 2.033 216 E HA -0.023 4.326 4.350 -0.000 0.000 0.189 216 E C 0.836 177.473 176.600 0.061 0.000 0.979 216 E CA 0.559 57.010 56.400 0.086 0.000 0.802 216 E CB 0.012 29.770 29.700 0.096 0.000 0.763 216 E HN 0.413 nan 8.360 nan 0.000 0.449 217 C N 0.000 119.335 119.300 0.059 0.000 2.653 217 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 217 C CA 0.000 59.044 59.018 0.043 0.000 1.963 217 C CB 0.000 27.759 27.740 0.032 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568