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 2ht2_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 0.000 176.270 176.300 -0.050 0.000 2.045 1 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 1 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 2 I N 0.413 120.950 120.570 -0.054 0.000 2.828 2 I HA 0.075 4.245 4.170 -0.001 0.000 0.292 2 I C 0.239 176.327 176.117 -0.048 0.000 1.206 2 I CA 0.229 61.502 61.300 -0.044 0.000 1.420 2 I CB 0.223 38.194 38.000 -0.048 0.000 1.368 2 I HN 0.304 nan 8.210 nan 0.000 0.556 3 V N 8.573 128.472 119.914 -0.025 0.000 2.304 3 V HA 0.258 4.377 4.120 -0.001 0.000 0.269 3 V C 0.284 176.376 176.094 -0.003 0.000 1.036 3 V CA -0.543 61.748 62.300 -0.015 0.000 0.840 3 V CB 0.504 32.324 31.823 -0.005 0.000 1.036 3 V HN 0.427 nan 8.190 nan 0.000 0.466 4 L N 4.692 125.910 121.223 -0.009 0.000 2.326 4 L HA 0.512 4.851 4.340 -0.001 0.000 0.278 4 L C 0.380 177.269 176.870 0.032 0.000 1.092 4 L CA 0.228 55.069 54.840 0.002 0.000 0.810 4 L CB 1.468 43.508 42.059 -0.031 0.000 1.153 4 L HN 0.507 nan 8.230 nan 0.000 0.439 5 T N 2.691 117.273 114.554 0.047 0.000 2.881 5 T HA 0.340 4.689 4.350 -0.001 0.000 0.290 5 T C -0.772 173.979 174.700 0.085 0.000 1.000 5 T CA -0.624 61.513 62.100 0.063 0.000 0.978 5 T CB 1.799 70.698 68.868 0.051 0.000 0.997 5 T HN 0.473 nan 8.240 nan 0.000 0.443 6 Q N 1.427 121.287 119.800 0.101 0.000 2.282 6 Q HA 0.482 4.822 4.340 -0.001 0.000 0.260 6 Q C 0.734 176.801 176.000 0.111 0.000 0.964 6 Q CA -0.569 55.312 55.803 0.130 0.000 0.880 6 Q CB 2.158 30.994 28.738 0.162 0.000 1.286 6 Q HN 0.641 nan 8.270 nan 0.000 0.445 7 S N 2.288 118.060 115.700 0.120 0.000 2.396 7 S HA 0.041 4.511 4.470 -0.001 0.000 0.204 7 S C -1.609 173.035 174.600 0.072 0.000 1.060 7 S CA 0.353 58.606 58.200 0.089 0.000 1.098 7 S CB -0.476 62.778 63.200 0.089 0.000 1.022 7 S HN 0.502 nan 8.310 nan 0.000 0.413 8 P HA 0.246 nan 4.420 nan 0.000 0.268 8 P C -0.530 176.807 177.300 0.061 0.000 1.204 8 P CA 0.180 63.312 63.100 0.054 0.000 0.768 8 P CB 0.874 32.600 31.700 0.043 0.000 0.842 9 A N 3.646 126.496 122.820 0.051 0.000 2.030 9 A HA 0.185 4.504 4.320 -0.001 0.000 0.215 9 A C 0.745 178.356 177.584 0.045 0.000 1.164 9 A CA 0.969 53.036 52.037 0.051 0.000 0.697 9 A CB -0.242 18.784 19.000 0.044 0.000 0.827 9 A HN 0.542 nan 8.150 nan 0.000 0.457 10 I N 0.045 120.640 120.570 0.041 0.000 2.644 10 I HA 0.380 4.550 4.170 -0.001 0.000 0.291 10 I C -1.029 175.112 176.117 0.039 0.000 1.180 10 I CA -0.397 60.927 61.300 0.041 0.000 1.040 10 I CB 2.209 40.230 38.000 0.034 0.000 1.255 10 I HN 0.376 nan 8.210 nan 0.000 0.422 11 M N 3.181 122.807 119.600 0.043 0.000 2.149 11 M HA 0.579 5.059 4.480 -0.001 0.000 0.273 11 M C -1.232 175.091 176.300 0.038 0.000 0.972 11 M CA -0.405 54.915 55.300 0.034 0.000 0.984 11 M CB 1.863 34.476 32.600 0.021 0.000 1.699 11 M HN 0.267 nan 8.290 nan 0.000 0.462 12 S N 2.537 118.264 115.700 0.046 0.000 2.572 12 S HA 0.848 5.318 4.470 -0.001 0.000 0.279 12 S C -0.086 174.535 174.600 0.034 0.000 1.341 12 S CA -0.015 58.220 58.200 0.058 0.000 1.043 12 S CB 1.094 64.340 63.200 0.076 0.000 0.887 12 S HN 0.971 nan 8.310 nan 0.000 0.516 13 A N 1.011 123.849 122.820 0.030 0.000 2.590 13 A HA 0.670 4.989 4.320 -0.001 0.000 0.296 13 A C -1.036 176.546 177.584 -0.003 0.000 1.050 13 A CA -0.435 51.605 52.037 0.005 0.000 0.697 13 A CB 0.425 19.413 19.000 -0.019 0.000 1.277 13 A HN 1.074 nan 8.150 nan 0.000 0.411 14 A N 2.364 125.178 122.820 -0.009 0.000 2.301 14 A HA 0.850 5.170 4.320 -0.001 0.000 0.312 14 A C -2.648 174.915 177.584 -0.035 0.000 1.182 14 A CA -1.812 50.212 52.037 -0.022 0.000 0.826 14 A CB -0.042 18.950 19.000 -0.013 0.000 1.134 14 A HN 0.507 nan 8.150 nan 0.000 0.501 15 P HA 0.184 nan 4.420 nan 0.000 0.263 15 P C 1.188 178.462 177.300 -0.043 0.000 1.168 15 P CA 2.130 65.202 63.100 -0.046 0.000 0.759 15 P CB 0.585 32.259 31.700 -0.044 0.000 0.782 16 G N 2.753 111.524 108.800 -0.049 0.000 2.850 16 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.207 16 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.207 16 G C -0.087 174.783 174.900 -0.051 0.000 1.302 16 G CA -0.155 44.919 45.100 -0.044 0.000 0.832 16 G HN 0.544 nan 8.290 nan 0.000 0.543 17 D N 2.164 122.535 120.400 -0.048 0.000 2.836 17 D HA 0.157 4.797 4.640 -0.001 0.000 0.220 17 D C 0.732 176.988 176.300 -0.073 0.000 1.094 17 D CA 0.964 54.934 54.000 -0.052 0.000 0.820 17 D CB 0.671 41.444 40.800 -0.046 0.000 1.171 17 D HN 0.622 nan 8.370 nan 0.000 0.507 18 K N 1.682 122.040 120.400 -0.070 0.000 2.276 18 K HA 0.360 4.679 4.320 -0.001 0.000 0.283 18 K C -1.032 175.511 176.600 -0.095 0.000 1.044 18 K CA -0.553 55.681 56.287 -0.088 0.000 0.944 18 K CB 0.758 33.215 32.500 -0.071 0.000 1.012 18 K HN 0.089 nan 8.250 nan 0.000 0.472 19 V N 3.240 123.076 119.914 -0.130 0.000 2.735 19 V HA 0.417 4.537 4.120 -0.001 0.000 0.310 19 V C -0.878 175.128 176.094 -0.146 0.000 1.061 19 V CA -0.684 61.538 62.300 -0.131 0.000 0.913 19 V CB 2.417 34.146 31.823 -0.156 0.000 1.005 19 V HN 0.907 nan 8.190 nan 0.000 0.428 20 T N 6.056 120.544 114.554 -0.111 0.000 2.949 20 T HA 0.515 4.864 4.350 -0.001 0.000 0.300 20 T C -0.399 174.261 174.700 -0.068 0.000 0.988 20 T CA -0.471 61.571 62.100 -0.097 0.000 0.993 20 T CB 1.072 69.907 68.868 -0.055 0.000 0.984 20 T HN 0.711 nan 8.240 nan 0.000 0.442 21 M N 1.279 120.829 119.600 -0.083 0.000 2.706 21 M HA 0.813 5.293 4.480 -0.001 0.000 0.304 21 M C -0.892 175.480 176.300 0.120 0.000 1.217 21 M CA -0.538 54.770 55.300 0.013 0.000 0.922 21 M CB 1.824 34.437 32.600 0.021 0.000 1.637 21 M HN 0.312 nan 8.290 nan 0.000 0.492 22 T N 0.646 115.323 114.554 0.205 0.000 2.893 22 T HA 0.472 4.822 4.350 -0.001 0.000 0.293 22 T C -1.709 173.179 174.700 0.313 0.000 1.027 22 T CA -0.473 61.786 62.100 0.264 0.000 0.988 22 T CB 1.587 70.548 68.868 0.156 0.000 1.043 22 T HN 0.813 nan 8.240 nan 0.000 0.461 23 c N 3.253 122.057 118.600 0.339 0.000 2.316 23 c HA 0.780 5.350 4.570 -0.001 0.000 0.324 23 c C -0.047 174.153 174.090 0.184 0.000 1.226 23 c CA -0.259 56.192 56.329 0.204 0.000 1.450 23 c CB -0.646 41.888 42.510 0.040 0.000 2.123 23 c HN 0.854 nan 8.230 nan 0.000 0.454 24 S N 3.160 118.934 115.700 0.124 0.000 2.501 24 S HA 0.897 5.366 4.470 -0.001 0.000 0.301 24 S C -0.376 174.271 174.600 0.078 0.000 1.096 24 S CA -0.396 57.865 58.200 0.102 0.000 1.063 24 S CB 1.639 64.883 63.200 0.074 0.000 1.042 24 S HN 1.107 nan 8.310 nan 0.000 0.494 25 A N 1.303 124.170 122.820 0.078 0.000 2.371 25 A HA 0.615 4.935 4.320 -0.001 0.000 0.311 25 A C 0.918 178.526 177.584 0.041 0.000 1.068 25 A CA -0.528 51.542 52.037 0.055 0.000 0.744 25 A CB 1.051 20.093 19.000 0.069 0.000 1.239 25 A HN 0.864 nan 8.150 nan 0.000 0.435 26 S N 1.179 116.894 115.700 0.025 0.000 2.423 26 S HA 0.006 4.476 4.470 -0.001 0.000 0.231 26 S C 0.981 175.593 174.600 0.021 0.000 1.014 26 S CA 1.511 59.723 58.200 0.020 0.000 0.965 26 S CB -0.246 62.961 63.200 0.012 0.000 0.785 26 S HN 0.687 nan 8.310 nan 0.000 0.495 27 S N 0.193 115.907 115.700 0.024 0.000 2.894 27 S HA 0.579 5.048 4.470 -0.001 0.000 0.298 27 S C -0.462 174.163 174.600 0.041 0.000 1.054 27 S CA -0.743 57.474 58.200 0.028 0.000 0.903 27 S CB 1.119 64.333 63.200 0.023 0.000 1.356 27 S HN 0.209 nan 8.310 nan 0.000 0.626 28 S N 1.869 117.596 115.700 0.046 0.000 2.415 28 S HA 0.504 4.974 4.470 -0.001 0.000 0.313 28 S C -0.261 174.389 174.600 0.083 0.000 1.067 28 S CA -0.649 57.589 58.200 0.064 0.000 1.099 28 S CB -0.597 62.634 63.200 0.052 0.000 0.991 28 S HN 0.509 nan 8.310 nan 0.000 0.491 29 V N 3.000 122.985 119.914 0.118 0.000 2.837 29 V HA 0.978 5.097 4.120 -0.001 0.000 0.310 29 V C -0.108 176.085 176.094 0.165 0.000 1.059 29 V CA -0.743 61.617 62.300 0.100 0.000 1.004 29 V CB 1.591 33.422 31.823 0.014 0.000 1.045 29 V HN 0.765 nan 8.190 nan 0.000 0.465 30 S N 0.486 116.240 115.700 0.091 0.000 2.556 30 S HA 0.703 5.172 4.470 -0.001 0.000 0.271 30 S C -1.079 173.556 174.600 0.058 0.000 1.135 30 S CA -0.742 57.524 58.200 0.109 0.000 0.858 30 S CB 0.848 64.167 63.200 0.198 0.000 1.114 30 S HN 1.368 nan 8.310 nan 0.000 0.468 31 Y N 0.184 120.423 120.300 -0.101 0.000 2.987 31 Y HA -0.192 4.358 4.550 -0.001 0.000 0.177 31 Y C 0.413 176.027 175.900 -0.477 0.000 1.560 31 Y CA 0.488 58.485 58.100 -0.172 0.000 0.893 31 Y CB -1.767 36.664 38.460 -0.048 0.000 1.372 31 Y HN 0.807 nan 8.280 nan 0.000 0.397 32 I N -1.205 119.016 120.570 -0.582 0.000 2.713 32 I HA 0.659 4.828 4.170 -0.001 0.000 0.300 32 I C 0.541 176.381 176.117 -0.462 0.000 1.009 32 I CA -0.729 60.153 61.300 -0.698 0.000 1.305 32 I CB 1.100 38.614 38.000 -0.809 0.000 1.430 32 I HN 0.162 nan 8.210 nan 0.000 0.546 33 H N 1.785 120.752 119.070 -0.172 0.000 2.710 33 H HA 0.512 5.068 4.556 -0.000 0.000 0.361 33 H C -1.716 173.488 175.328 -0.208 0.000 1.175 33 H CA -1.010 55.013 56.048 -0.042 0.000 1.206 33 H CB 1.412 31.204 29.762 0.050 0.000 1.750 33 H HN 0.693 nan 8.280 nan 0.000 0.553 34 W N 0.694 122.044 121.300 0.083 0.000 2.883 34 W HA 0.415 5.075 4.660 -0.001 0.000 0.335 34 W C -1.085 175.383 176.519 -0.085 0.000 1.083 34 W CA -0.543 56.892 57.345 0.150 0.000 1.233 34 W CB 1.163 30.773 29.460 0.249 0.000 1.412 34 W HN 0.370 nan 8.180 nan 0.000 0.490 35 Y N 1.150 121.810 120.300 0.600 0.000 2.487 35 Y HA 0.392 4.942 4.550 -0.001 0.000 0.337 35 Y C 0.083 176.093 175.900 0.183 0.000 1.076 35 Y CA -1.245 57.103 58.100 0.414 0.000 1.115 35 Y CB 1.948 40.632 38.460 0.374 0.000 1.235 35 Y HN 0.323 nan 8.280 nan 0.000 0.468 36 Q N 2.850 122.658 119.800 0.012 0.000 2.368 36 Q HA 0.300 4.640 4.340 -0.001 0.000 0.263 36 Q C -1.420 174.357 176.000 -0.372 0.000 1.009 36 Q CA -0.794 54.628 55.803 -0.636 0.000 0.818 36 Q CB 1.234 29.175 28.738 -1.328 0.000 1.239 36 Q HN 0.767 nan 8.270 nan 0.000 0.464 37 Q N 4.465 124.069 119.800 -0.327 0.000 2.400 37 Q HA 0.288 4.628 4.340 -0.001 0.000 0.255 37 Q C -0.851 175.005 176.000 -0.239 0.000 1.008 37 Q CA -0.520 55.184 55.803 -0.166 0.000 0.841 37 Q CB 1.005 29.762 28.738 0.032 0.000 1.220 37 Q HN 0.528 nan 8.270 nan 0.000 0.474 38 K N 1.199 121.474 120.400 -0.209 0.000 2.140 38 K HA 0.261 4.581 4.320 -0.001 0.000 0.237 38 K C -0.164 176.382 176.600 -0.090 0.000 1.045 38 K CA -0.402 55.790 56.287 -0.158 0.000 0.896 38 K CB 0.574 32.994 32.500 -0.134 0.000 1.122 38 K HN 0.510 nan 8.250 nan 0.000 0.503 39 S N 0.467 116.126 115.700 -0.067 0.000 2.488 39 S HA 0.188 4.657 4.470 -0.001 0.000 0.278 39 S C 0.812 175.393 174.600 -0.031 0.000 1.259 39 S CA 0.276 58.452 58.200 -0.039 0.000 1.061 39 S CB 0.395 63.577 63.200 -0.031 0.000 0.910 39 S HN 0.848 nan 8.310 nan 0.000 0.491 40 G N 2.814 111.601 108.800 -0.021 0.000 2.283 40 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.280 40 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.280 40 G C 0.199 175.086 174.900 -0.022 0.000 1.029 40 G CA 0.720 45.809 45.100 -0.018 0.000 0.840 40 G HN 0.754 nan 8.290 nan 0.000 0.505 41 T N -1.213 113.324 114.554 -0.027 0.000 2.870 41 T HA 0.731 5.081 4.350 -0.001 0.000 0.277 41 T C 0.687 175.374 174.700 -0.021 0.000 1.000 41 T CA 0.429 62.515 62.100 -0.024 0.000 0.982 41 T CB 1.320 70.171 68.868 -0.029 0.000 1.249 41 T HN 0.243 nan 8.240 nan 0.000 0.589 42 S N 1.640 117.333 115.700 -0.012 0.000 2.690 42 S HA 0.614 5.084 4.470 -0.001 0.000 0.291 42 S C -2.529 172.075 174.600 0.006 0.000 1.138 42 S CA -1.005 57.186 58.200 -0.014 0.000 1.013 42 S CB 1.214 64.406 63.200 -0.012 0.000 1.053 42 S HN 0.537 nan 8.310 nan 0.000 0.539 43 P HA 0.143 nan 4.420 nan 0.000 0.265 43 P C -0.864 176.543 177.300 0.179 0.000 1.187 43 P CA 0.147 63.292 63.100 0.075 0.000 0.766 43 P CB 0.326 31.991 31.700 -0.059 0.000 0.820 44 K N 2.352 122.918 120.400 0.276 0.000 2.345 44 K HA 0.323 4.643 4.320 -0.001 0.000 0.255 44 K C -0.045 176.822 176.600 0.445 0.000 0.934 44 K CA -0.962 55.518 56.287 0.322 0.000 0.801 44 K CB 2.081 34.753 32.500 0.286 0.000 1.137 44 K HN 0.325 nan 8.250 nan 0.000 0.424 45 R N 2.540 123.241 120.500 0.335 0.000 2.458 45 R HA -0.084 4.256 4.340 -0.001 0.000 0.303 45 R C 0.175 176.564 176.300 0.149 0.000 1.013 45 R CA 0.535 56.691 56.100 0.092 0.000 1.026 45 R CB 0.353 30.656 30.300 0.005 0.000 0.948 45 R HN 0.736 nan 8.270 nan 0.000 0.417 46 W N 4.374 125.596 121.300 -0.131 0.000 3.614 46 W HA 0.207 4.866 4.660 -0.001 0.000 0.229 46 W C -0.462 176.066 176.519 0.015 0.000 0.916 46 W CA 0.087 57.391 57.345 -0.068 0.000 2.162 46 W CB 0.539 29.967 29.460 -0.054 0.000 1.061 46 W HN 0.358 nan 8.180 nan 0.000 0.704 47 I N 1.054 121.799 120.570 0.292 0.000 2.498 47 I HA 0.256 4.425 4.170 -0.001 0.000 0.290 47 I C -0.713 175.675 176.117 0.450 0.000 1.032 47 I CA -0.914 60.577 61.300 0.319 0.000 1.073 47 I CB 1.625 39.798 38.000 0.288 0.000 1.251 47 I HN 0.026 nan 8.210 nan 0.000 0.426 48 Y N 2.697 123.094 120.300 0.161 0.000 2.576 48 Y HA 0.597 5.147 4.550 -0.000 0.000 0.346 48 Y C -0.350 175.736 175.900 0.310 0.000 1.018 48 Y CA -1.388 56.823 58.100 0.185 0.000 1.050 48 Y CB 1.379 39.750 38.460 -0.149 0.000 1.280 48 Y HN 0.524 nan 8.280 nan 0.000 0.474 49 D N 2.365 123.034 120.400 0.448 0.000 2.689 49 D HA -0.208 4.432 4.640 -0.001 0.000 0.237 49 D C 0.685 177.096 176.300 0.186 0.000 1.148 49 D CA 1.773 55.983 54.000 0.350 0.000 0.656 49 D CB -1.399 39.476 40.800 0.125 0.000 1.050 49 D HN 0.976 nan 8.370 nan 0.000 0.426 50 T N -3.076 111.589 114.554 0.185 0.000 11.175 50 T HA -0.328 4.022 4.350 -0.001 0.000 0.406 50 T C 1.006 175.821 174.700 0.192 0.000 1.540 50 T CA 2.620 64.822 62.100 0.170 0.000 2.506 50 T CB -1.233 67.666 68.868 0.052 0.000 2.817 50 T HN 0.746 nan 8.240 nan 0.000 0.982 51 S N -1.313 114.438 115.700 0.085 0.000 2.927 51 S HA 0.316 4.785 4.470 -0.001 0.000 0.246 51 S C -0.371 174.217 174.600 -0.020 0.000 0.907 51 S CA -0.743 57.489 58.200 0.052 0.000 1.326 51 S CB 0.548 63.774 63.200 0.044 0.000 1.216 51 S HN 0.504 nan 8.310 nan 0.000 0.652 52 K N 2.130 122.440 120.400 -0.150 0.000 2.205 52 K HA 0.503 4.823 4.320 -0.001 0.000 0.279 52 K C -0.612 176.017 176.600 0.048 0.000 1.027 52 K CA -0.398 55.763 56.287 -0.210 0.000 0.932 52 K CB 0.965 33.042 32.500 -0.704 0.000 1.032 52 K HN 0.277 nan 8.250 nan 0.000 0.466 53 L N 3.002 124.295 121.223 0.116 0.000 2.276 53 L HA 0.200 4.540 4.340 -0.001 0.000 0.286 53 L C 0.482 177.413 176.870 0.102 0.000 1.061 53 L CA -0.642 54.242 54.840 0.072 0.000 0.807 53 L CB 1.036 43.063 42.059 -0.053 0.000 1.177 53 L HN 0.693 nan 8.230 nan 0.000 0.429 54 T N 1.351 115.878 114.554 -0.044 0.000 2.856 54 T HA -0.088 4.262 4.350 -0.001 0.000 0.329 54 T C 0.670 175.250 174.700 -0.200 0.000 1.094 54 T CA 0.057 62.034 62.100 -0.205 0.000 1.112 54 T CB 0.585 69.289 68.868 -0.273 0.000 1.009 54 T HN 0.629 nan 8.240 nan 0.000 0.550 55 S N 0.829 116.430 115.700 -0.164 0.000 2.510 55 S HA 0.420 4.889 4.470 -0.001 0.000 0.279 55 S C 1.285 175.797 174.600 -0.146 0.000 1.284 55 S CA 0.362 58.489 58.200 -0.121 0.000 1.059 55 S CB -0.506 62.643 63.200 -0.084 0.000 0.901 55 S HN 1.310 nan 8.310 nan 0.000 0.491 56 G N 3.159 111.880 108.800 -0.131 0.000 2.182 56 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.248 56 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.248 56 G C -0.151 174.613 174.900 -0.226 0.000 1.042 56 G CA 0.045 45.070 45.100 -0.124 0.000 0.775 56 G HN 0.880 nan 8.290 nan 0.000 0.501 57 V N 2.467 122.178 119.914 -0.339 0.000 2.370 57 V HA 0.443 4.563 4.120 -0.001 0.000 0.279 57 V C -1.104 174.875 176.094 -0.191 0.000 1.029 57 V CA -1.546 60.417 62.300 -0.560 0.000 0.870 57 V CB 1.551 32.780 31.823 -0.991 0.000 0.984 57 V HN 0.302 nan 8.190 nan 0.000 0.451 58 P HA -0.035 nan 4.420 nan 0.000 0.265 58 P C 0.978 178.359 177.300 0.135 0.000 1.187 58 P CA 0.247 63.415 63.100 0.113 0.000 0.766 58 P CB 0.830 32.672 31.700 0.236 0.000 0.820 59 V N 2.849 122.806 119.914 0.072 0.000 3.186 59 V HA -0.219 3.900 4.120 -0.001 0.000 0.270 59 V C 2.192 178.321 176.094 0.058 0.000 1.149 59 V CA 1.467 63.800 62.300 0.056 0.000 1.160 59 V CB -1.282 30.555 31.823 0.024 0.000 0.758 59 V HN 0.615 nan 8.190 nan 0.000 0.516 60 R N -0.363 120.173 120.500 0.060 0.000 2.152 60 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 60 R C 0.570 176.809 176.300 -0.102 0.000 1.117 60 R CA 0.888 56.961 56.100 -0.045 0.000 0.981 60 R CB -0.647 29.589 30.300 -0.107 0.000 0.870 60 R HN 0.489 nan 8.270 nan 0.000 0.451 61 F N 2.237 122.198 119.950 0.019 0.000 2.427 61 F HA 0.172 4.698 4.527 -0.001 0.000 0.352 61 F C 0.608 176.391 175.800 -0.028 0.000 1.100 61 F CA 0.237 58.249 58.000 0.020 0.000 1.191 61 F CB 1.423 40.491 39.000 0.113 0.000 1.128 61 F HN 0.173 nan 8.300 nan 0.000 0.533 62 S N 2.241 118.013 115.700 0.120 0.000 2.588 62 S HA 0.939 5.409 4.470 -0.001 0.000 0.275 62 S C -0.721 173.877 174.600 -0.003 0.000 1.130 62 S CA -0.650 57.579 58.200 0.047 0.000 0.855 62 S CB 1.893 65.096 63.200 0.005 0.000 1.116 62 S HN 0.917 nan 8.310 nan 0.000 0.472 63 G N -0.064 108.746 108.800 0.016 0.000 2.612 63 G HA2 0.799 4.758 3.960 -0.001 0.000 0.298 63 G HA3 0.799 4.758 3.960 -0.001 0.000 0.298 63 G C -0.704 174.254 174.900 0.096 0.000 1.336 63 G CA -0.208 44.913 45.100 0.035 0.000 0.953 63 G HN 1.829 nan 8.290 nan 0.000 0.482 64 S N -0.738 115.065 115.700 0.171 0.000 2.671 64 S HA 0.936 5.406 4.470 -0.001 0.000 0.270 64 S C -0.007 174.738 174.600 0.242 0.000 1.166 64 S CA 0.643 58.940 58.200 0.162 0.000 0.868 64 S CB 1.204 64.439 63.200 0.060 0.000 1.190 64 S HN 2.744 nan 8.310 nan 0.000 0.494 65 G N -0.010 108.816 108.800 0.042 0.000 2.325 65 G HA2 0.545 4.505 3.960 -0.001 0.000 0.285 65 G HA3 0.545 4.505 3.960 -0.001 0.000 0.285 65 G C -0.528 174.062 174.900 -0.516 0.000 1.303 65 G CA 0.444 45.365 45.100 -0.298 0.000 0.970 65 G HN 2.694 nan 8.290 nan 0.000 0.490 66 S N -2.365 112.679 115.700 -1.094 0.000 2.727 66 S HA 0.710 5.180 4.470 -0.001 0.000 0.275 66 S C 1.124 175.411 174.600 -0.523 0.000 0.995 66 S CA 0.688 58.468 58.200 -0.700 0.000 0.893 66 S CB 0.868 63.918 63.200 -0.249 0.000 1.135 66 S HN 3.174 nan 8.310 nan 0.000 0.460 67 G N 1.713 110.417 108.800 -0.160 0.000 2.687 67 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.303 67 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.303 67 G C 0.950 175.856 174.900 0.010 0.000 1.209 67 G CA 1.689 46.758 45.100 -0.052 0.000 0.968 67 G HN 2.328 nan 8.290 nan 0.000 0.549 68 T N -1.724 112.804 114.554 -0.044 0.000 2.990 68 T HA 0.535 4.884 4.350 -0.001 0.000 0.250 68 T C 1.095 175.809 174.700 0.024 0.000 1.041 68 T CA 1.355 63.472 62.100 0.028 0.000 1.010 68 T CB 0.332 69.212 68.868 0.020 0.000 1.003 68 T HN 1.824 nan 8.240 nan 0.000 0.499 69 S N 0.558 116.178 115.700 -0.132 0.000 2.454 69 S HA 0.713 5.183 4.470 -0.001 0.000 0.306 69 S C -1.532 172.867 174.600 -0.334 0.000 1.100 69 S CA -0.707 57.426 58.200 -0.112 0.000 1.087 69 S CB 0.871 64.015 63.200 -0.093 0.000 1.019 69 S HN 0.354 nan 8.310 nan 0.000 0.480 70 Y N 1.284 121.643 120.300 0.099 0.000 2.470 70 Y HA 0.576 5.126 4.550 -0.001 0.000 0.341 70 Y C -0.018 176.059 175.900 0.296 0.000 1.021 70 Y CA -0.545 57.660 58.100 0.174 0.000 1.025 70 Y CB 2.626 41.183 38.460 0.161 0.000 1.266 70 Y HN 0.961 nan 8.280 nan 0.000 0.448 71 S N 3.337 119.303 115.700 0.445 0.000 2.541 71 S HA 0.761 5.231 4.470 -0.001 0.000 0.280 71 S C -1.685 172.993 174.600 0.129 0.000 1.112 71 S CA -0.855 57.533 58.200 0.313 0.000 0.925 71 S CB 1.745 65.019 63.200 0.124 0.000 1.067 71 S HN 0.771 nan 8.310 nan 0.000 0.479 72 L N 2.004 123.054 121.223 -0.289 0.000 2.317 72 L HA 0.829 5.168 4.340 -0.001 0.000 0.281 72 L C -1.102 175.554 176.870 -0.357 0.000 1.024 72 L CA -0.020 54.420 54.840 -0.666 0.000 0.810 72 L CB 2.001 43.013 42.059 -1.745 0.000 1.240 72 L HN 0.867 nan 8.230 nan 0.000 0.427 73 T N 6.111 120.526 114.554 -0.231 0.000 2.965 73 T HA 0.490 4.840 4.350 -0.001 0.000 0.306 73 T C -0.402 174.162 174.700 -0.227 0.000 0.991 73 T CA -0.234 61.754 62.100 -0.187 0.000 1.001 73 T CB 0.729 69.527 68.868 -0.117 0.000 0.984 73 T HN 0.420 nan 8.240 nan 0.000 0.446 74 I N 3.643 124.010 120.570 -0.338 0.000 2.325 74 I HA 0.380 4.549 4.170 -0.001 0.000 0.291 74 I C 0.369 176.294 176.117 -0.321 0.000 1.019 74 I CA -0.653 60.334 61.300 -0.521 0.000 1.302 74 I CB 0.716 38.331 38.000 -0.641 0.000 1.401 74 I HN 0.442 nan 8.210 nan 0.000 0.485 75 N N 4.604 123.141 118.700 -0.271 0.000 2.558 75 N HA 0.244 4.984 4.740 -0.001 0.000 0.242 75 N C -1.013 174.414 175.510 -0.137 0.000 0.979 75 N CA -0.056 52.897 53.050 -0.162 0.000 0.931 75 N CB 0.689 39.108 38.487 -0.113 0.000 1.122 75 N HN 0.614 nan 8.380 nan 0.000 0.508 76 T N 2.599 117.081 114.554 -0.120 0.000 1.247 76 T HA -0.231 4.119 4.350 -0.001 0.000 0.692 76 T C -0.095 174.522 174.700 -0.138 0.000 0.971 76 T CA 0.500 62.538 62.100 -0.104 0.000 3.665 76 T CB -0.767 68.058 68.868 -0.072 0.000 2.085 76 T HN 0.591 nan 8.240 nan 0.000 0.386 77 M N 2.797 122.314 119.600 -0.139 0.000 2.202 77 M HA 0.320 4.800 4.480 -0.001 0.000 0.316 77 M C 0.230 176.474 176.300 -0.093 0.000 1.138 77 M CA 0.252 55.459 55.300 -0.156 0.000 1.151 77 M CB 0.581 33.101 32.600 -0.133 0.000 1.422 77 M HN 0.548 nan 8.290 nan 0.000 0.471 78 E N 0.820 120.980 120.200 -0.067 0.000 2.367 78 E HA 0.369 4.718 4.350 -0.001 0.000 0.273 78 E C -0.081 176.518 176.600 -0.002 0.000 0.903 78 E CA -0.324 56.063 56.400 -0.023 0.000 0.764 78 E CB 1.794 31.498 29.700 0.008 0.000 1.252 78 E HN 0.785 nan 8.360 nan 0.000 0.446 79 A N 1.551 124.365 122.820 -0.009 0.000 1.972 79 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 79 A C 1.473 179.060 177.584 0.004 0.000 1.169 79 A CA 1.768 53.794 52.037 -0.019 0.000 0.635 79 A CB -0.565 18.408 19.000 -0.045 0.000 0.810 79 A HN 0.647 nan 8.150 nan 0.000 0.446 80 E N 0.073 120.292 120.200 0.032 0.000 2.515 80 E HA -0.112 4.238 4.350 -0.001 0.000 0.201 80 E C 0.098 176.758 176.600 0.100 0.000 1.071 80 E CA 0.756 57.188 56.400 0.054 0.000 0.880 80 E CB -0.218 29.526 29.700 0.073 0.000 0.828 80 E HN 0.451 nan 8.360 nan 0.000 0.540 81 D N 1.408 121.887 120.400 0.131 0.000 2.349 81 D HA 0.058 4.698 4.640 -0.001 0.000 0.224 81 D C 0.287 176.707 176.300 0.200 0.000 1.029 81 D CA 0.290 54.433 54.000 0.237 0.000 0.879 81 D CB 0.082 41.020 40.800 0.229 0.000 0.906 81 D HN 0.233 nan 8.370 nan 0.000 0.528 82 A N 0.737 123.609 122.820 0.086 0.000 2.505 82 A HA 0.495 4.814 4.320 -0.001 0.000 0.271 82 A C 0.446 178.038 177.584 0.014 0.000 1.112 82 A CA 0.350 52.420 52.037 0.055 0.000 0.781 82 A CB -0.043 18.953 19.000 -0.006 0.000 1.059 82 A HN 0.195 nan 8.150 nan 0.000 0.508 83 A N 2.402 125.243 122.820 0.036 0.000 2.506 83 A HA 0.861 5.181 4.320 -0.001 0.000 0.305 83 A C -0.359 177.134 177.584 -0.152 0.000 1.166 83 A CA -0.341 51.586 52.037 -0.182 0.000 0.638 83 A CB 0.565 19.227 19.000 -0.564 0.000 1.336 83 A HN 0.936 nan 8.150 nan 0.000 0.493 84 T N 0.627 114.966 114.554 -0.358 0.000 2.812 84 T HA 0.621 4.970 4.350 -0.001 0.000 0.282 84 T C -1.658 172.700 174.700 -0.570 0.000 0.990 84 T CA 0.067 61.986 62.100 -0.301 0.000 0.960 84 T CB 0.665 69.356 68.868 -0.295 0.000 0.948 84 T HN 0.365 nan 8.240 nan 0.000 0.438 85 Y N 1.762 121.915 120.300 -0.246 0.000 2.331 85 Y HA 0.485 5.034 4.550 -0.001 0.000 0.338 85 Y C -0.405 175.473 175.900 -0.037 0.000 0.976 85 Y CA -1.132 56.940 58.100 -0.047 0.000 1.137 85 Y CB 0.880 39.408 38.460 0.112 0.000 1.172 85 Y HN 0.607 nan 8.280 nan 0.000 0.478 86 Y N 2.332 122.889 120.300 0.428 0.000 2.330 86 Y HA 0.455 5.005 4.550 -0.001 0.000 0.336 86 Y C 0.562 176.700 175.900 0.397 0.000 1.036 86 Y CA -1.177 57.157 58.100 0.390 0.000 1.125 86 Y CB 0.946 39.585 38.460 0.298 0.000 1.194 86 Y HN 0.704 nan 8.280 nan 0.000 0.469 87 c N 2.687 121.373 118.600 0.143 0.000 2.382 87 c HA 0.761 5.331 4.570 -0.001 0.000 0.363 87 c C -0.481 173.570 174.090 -0.065 0.000 1.213 87 c CA -0.512 55.525 56.329 -0.487 0.000 2.363 87 c CB 1.233 43.053 42.510 -1.151 0.000 2.397 87 c HN 0.883 nan 8.230 nan 0.000 0.573 88 Q N 1.691 121.377 119.800 -0.190 0.000 2.352 88 Q HA 0.454 4.794 4.340 -0.001 0.000 0.270 88 Q C -1.797 174.020 176.000 -0.304 0.000 1.006 88 Q CA -0.009 55.650 55.803 -0.240 0.000 0.880 88 Q CB 2.321 30.938 28.738 -0.201 0.000 1.392 88 Q HN 1.029 nan 8.270 nan 0.000 0.401 89 Q N 2.145 121.745 119.800 -0.333 0.000 2.377 89 Q HA 0.537 4.877 4.340 -0.001 0.000 0.271 89 Q C -1.057 174.864 176.000 -0.132 0.000 1.077 89 Q CA -0.532 55.112 55.803 -0.264 0.000 0.820 89 Q CB 1.600 30.199 28.738 -0.231 0.000 1.347 89 Q HN 0.708 nan 8.270 nan 0.000 0.444 90 W N 2.423 123.614 121.300 -0.181 0.000 1.948 90 W HA 0.253 4.913 4.660 -0.001 0.000 0.300 90 W C 0.345 176.851 176.519 -0.023 0.000 0.890 90 W CA -0.006 57.297 57.345 -0.072 0.000 1.799 90 W CB 0.601 30.061 29.460 0.000 0.000 1.073 90 W HN 0.932 nan 8.180 nan 0.000 0.499 91 S N -0.107 115.710 115.700 0.197 0.000 2.453 91 S HA 0.063 4.533 4.470 -0.001 0.000 0.231 91 S C 0.612 175.309 174.600 0.162 0.000 1.005 91 S CA 0.804 59.093 58.200 0.149 0.000 0.949 91 S CB 0.025 63.282 63.200 0.096 0.000 0.774 91 S HN -0.034 nan 8.310 nan 0.000 0.510 92 S N 0.152 115.953 115.700 0.169 0.000 2.548 92 S HA 0.531 5.001 4.470 -0.001 0.000 0.286 92 S C -1.103 173.618 174.600 0.202 0.000 1.098 92 S CA -0.814 57.480 58.200 0.156 0.000 0.930 92 S CB 1.292 64.539 63.200 0.078 0.000 1.070 92 S HN 0.481 nan 8.310 nan 0.000 0.480 93 H N 2.563 121.696 119.070 0.105 0.000 2.505 93 H HA 0.521 5.077 4.556 -0.001 0.000 0.355 93 H C -2.151 173.167 175.328 -0.018 0.000 1.179 93 H CA -0.949 55.145 56.048 0.077 0.000 1.343 93 H CB 0.571 30.414 29.762 0.136 0.000 1.501 93 H HN 0.362 nan 8.280 nan 0.000 0.569 94 P HA 0.056 nan 4.420 nan 0.000 0.274 94 P C -0.681 176.238 177.300 -0.635 0.000 1.246 94 P CA -0.710 61.776 63.100 -1.024 0.000 0.795 94 P CB 0.743 31.965 31.700 -0.796 0.000 1.006 95 Q N 0.876 120.101 119.800 -0.959 0.000 2.651 95 Q HA 0.270 4.610 4.340 -0.001 0.000 0.224 95 Q C -0.516 175.118 176.000 -0.610 0.000 1.094 95 Q CA 0.335 55.612 55.803 -0.876 0.000 1.018 95 Q CB -0.920 26.979 28.738 -1.397 0.000 1.292 95 Q HN 0.609 nan 8.270 nan 0.000 0.588 96 T N -1.994 112.213 114.554 -0.579 0.000 3.225 96 T HA 0.589 4.939 4.350 -0.001 0.000 0.356 96 T C -0.867 173.570 174.700 -0.437 0.000 1.460 96 T CA -0.757 61.118 62.100 -0.375 0.000 1.126 96 T CB 0.050 68.786 68.868 -0.220 0.000 1.321 96 T HN 0.382 nan 8.240 nan 0.000 0.478 97 F N 1.077 120.934 119.950 -0.154 0.000 2.432 97 F HA 0.722 5.249 4.527 -0.001 0.000 0.329 97 F C 1.512 177.283 175.800 -0.048 0.000 1.076 97 F CA -0.397 57.537 58.000 -0.110 0.000 1.018 97 F CB 1.186 40.075 39.000 -0.186 0.000 1.201 97 F HN 1.005 nan 8.300 nan 0.000 0.489 98 G N 0.226 109.151 108.800 0.209 0.000 2.647 98 G HA2 0.317 4.277 3.960 -0.001 0.000 0.271 98 G HA3 0.317 4.277 3.960 -0.001 0.000 0.271 98 G C 1.024 176.079 174.900 0.258 0.000 1.300 98 G CA -0.148 45.065 45.100 0.187 0.000 0.997 98 G HN 0.911 nan 8.290 nan 0.000 0.533 99 G N -1.560 107.366 108.800 0.210 0.000 2.551 99 G HA2 0.456 4.416 3.960 -0.001 0.000 0.216 99 G HA3 0.456 4.416 3.960 -0.001 0.000 0.216 99 G C 0.964 176.027 174.900 0.271 0.000 1.137 99 G CA 0.898 46.122 45.100 0.207 0.000 0.798 99 G HN 2.051 nan 8.290 nan 0.000 0.536 100 G N -0.543 108.388 108.800 0.218 0.000 3.409 100 G HA2 0.023 3.983 3.960 -0.001 0.000 0.686 100 G HA3 0.023 3.983 3.960 -0.001 0.000 0.686 100 G C -0.256 174.644 174.900 0.001 0.000 1.017 100 G CA -0.374 44.703 45.100 -0.038 0.000 0.854 100 G HN 0.495 nan 8.290 nan 0.000 0.508 101 T N 2.321 116.919 114.554 0.073 0.000 2.834 101 T HA 0.385 4.734 4.350 -0.001 0.000 0.298 101 T C 0.761 175.506 174.700 0.076 0.000 0.966 101 T CA 0.434 62.590 62.100 0.094 0.000 1.141 101 T CB 1.109 70.066 68.868 0.150 0.000 0.905 101 T HN 0.769 nan 8.240 nan 0.000 0.535 102 K N 3.765 124.198 120.400 0.054 0.000 2.253 102 K HA 0.449 4.768 4.320 -0.001 0.000 0.277 102 K C -0.738 175.915 176.600 0.088 0.000 1.053 102 K CA -0.726 55.593 56.287 0.054 0.000 0.892 102 K CB 0.380 32.896 32.500 0.028 0.000 1.102 102 K HN 0.354 nan 8.250 nan 0.000 0.469 103 L N 3.358 124.663 121.223 0.137 0.000 2.371 103 L HA 0.383 4.723 4.340 -0.001 0.000 0.272 103 L C -0.665 176.255 176.870 0.084 0.000 1.124 103 L CA 0.539 55.443 54.840 0.107 0.000 0.816 103 L CB 1.027 43.173 42.059 0.145 0.000 1.129 103 L HN 0.790 nan 8.230 nan 0.000 0.448 104 E N 3.279 123.520 120.200 0.070 0.000 2.317 104 E HA 0.512 4.861 4.350 -0.001 0.000 0.270 104 E C -1.321 175.321 176.600 0.070 0.000 0.885 104 E CA -0.678 55.773 56.400 0.084 0.000 0.760 104 E CB 2.104 31.881 29.700 0.127 0.000 1.227 104 E HN 0.452 nan 8.360 nan 0.000 0.434 105 I N 2.538 123.144 120.570 0.060 0.000 2.437 105 I HA 0.325 4.494 4.170 -0.001 0.000 0.298 105 I C -0.547 175.591 176.117 0.035 0.000 0.984 105 I CA -0.655 60.652 61.300 0.012 0.000 1.214 105 I CB 0.858 38.825 38.000 -0.054 0.000 1.365 105 I HN 0.219 nan 8.210 nan 0.000 0.469 106 L N 6.293 127.517 121.223 0.002 0.000 2.305 106 L HA 0.640 4.979 4.340 -0.001 0.000 0.284 106 L C -0.244 176.541 176.870 -0.143 0.000 1.013 106 L CA -0.598 54.252 54.840 0.017 0.000 0.819 106 L CB 1.250 43.367 42.059 0.096 0.000 1.227 106 L HN 0.720 nan 8.230 nan 0.000 0.417 107 R N 2.530 122.789 120.500 -0.401 0.000 2.855 107 R HA 0.889 5.228 4.340 -0.001 0.000 0.266 107 R C -0.654 175.496 176.300 -0.250 0.000 1.034 107 R CA -0.846 55.050 56.100 -0.341 0.000 0.944 107 R CB 1.267 31.317 30.300 -0.417 0.000 1.219 107 R HN 0.465 nan 8.270 nan 0.000 0.474 108 A N 0.864 123.634 122.820 -0.082 0.000 2.433 108 A HA 0.135 4.455 4.320 -0.001 0.000 0.250 108 A C -0.410 177.273 177.584 0.164 0.000 1.113 108 A CA 0.033 52.102 52.037 0.053 0.000 0.794 108 A CB -0.180 18.843 19.000 0.039 0.000 1.067 108 A HN 0.744 nan 8.150 nan 0.000 0.510 109 D N -0.492 120.046 120.400 0.229 0.000 2.360 109 D HA 0.515 5.154 4.640 -0.001 0.000 0.242 109 D C -0.028 176.433 176.300 0.269 0.000 1.184 109 D CA 1.336 55.529 54.000 0.322 0.000 0.930 109 D CB 0.963 41.904 40.800 0.235 0.000 1.161 109 D HN 0.828 nan 8.370 nan 0.000 0.447 110 A N 0.083 123.100 122.820 0.330 0.000 2.480 110 A HA 0.613 4.933 4.320 -0.001 0.000 0.289 110 A C -0.733 177.002 177.584 0.250 0.000 1.044 110 A CA -0.640 51.542 52.037 0.242 0.000 0.761 110 A CB 1.131 20.258 19.000 0.212 0.000 1.289 110 A HN 0.527 nan 8.150 nan 0.000 0.401 111 A N 4.132 127.061 122.820 0.181 0.000 2.388 111 A HA 0.760 5.079 4.320 -0.001 0.000 0.257 111 A C -2.183 175.463 177.584 0.104 0.000 1.095 111 A CA -1.381 50.737 52.037 0.134 0.000 0.791 111 A CB -0.288 18.784 19.000 0.120 0.000 1.029 111 A HN 0.599 nan 8.150 nan 0.000 0.489 112 P HA 0.118 nan 4.420 nan 0.000 0.268 112 P C -0.505 176.862 177.300 0.112 0.000 1.205 112 P CA 0.274 63.455 63.100 0.135 0.000 0.771 112 P CB 0.453 32.109 31.700 -0.073 0.000 0.858 113 T N 2.439 117.081 114.554 0.147 0.000 2.929 113 T HA 0.254 4.604 4.350 -0.001 0.000 0.331 113 T C 0.370 175.148 174.700 0.130 0.000 1.120 113 T CA -0.453 61.714 62.100 0.112 0.000 0.973 113 T CB 0.022 68.949 68.868 0.099 0.000 1.036 113 T HN 0.095 nan 8.240 nan 0.000 0.502 114 V N 3.467 123.434 119.914 0.088 0.000 2.637 114 V HA 0.365 4.485 4.120 -0.001 0.000 0.296 114 V C 0.462 176.603 176.094 0.077 0.000 1.046 114 V CA -0.198 62.150 62.300 0.080 0.000 1.066 114 V CB 0.947 32.774 31.823 0.007 0.000 0.968 114 V HN 0.898 nan 8.190 nan 0.000 0.483 115 S N 5.178 120.953 115.700 0.124 0.000 2.571 115 S HA 0.619 5.088 4.470 -0.001 0.000 0.284 115 S C -0.838 173.714 174.600 -0.079 0.000 1.128 115 S CA -0.448 57.781 58.200 0.048 0.000 0.970 115 S CB 1.915 65.343 63.200 0.380 0.000 1.039 115 S HN 0.603 nan 8.310 nan 0.000 0.485 116 I N 3.100 123.395 120.570 -0.458 0.000 2.433 116 I HA 0.648 4.818 4.170 -0.001 0.000 0.292 116 I C -2.066 173.596 176.117 -0.759 0.000 1.001 116 I CA -1.214 59.881 61.300 -0.342 0.000 1.119 116 I CB 0.944 38.864 38.000 -0.134 0.000 1.289 116 I HN 0.592 nan 8.210 nan 0.000 0.438 117 F N 8.106 127.934 119.950 -0.203 0.000 2.536 117 F HA 0.520 5.046 4.527 -0.001 0.000 0.322 117 F C -2.247 173.282 175.800 -0.453 0.000 1.144 117 F CA -2.265 55.554 58.000 -0.303 0.000 0.924 117 F CB 1.568 40.420 39.000 -0.248 0.000 1.181 117 F HN 0.264 nan 8.300 nan 0.000 0.438 118 P HA 0.173 nan 4.420 nan 0.000 0.271 118 P C -2.615 174.444 177.300 -0.402 0.000 1.218 118 P CA -1.350 61.212 63.100 -0.897 0.000 0.780 118 P CB 0.230 31.252 31.700 -1.130 0.000 0.901 119 P HA -0.058 nan 4.420 nan 0.000 0.261 119 P C 0.155 177.328 177.300 -0.211 0.000 1.165 119 P CA 0.826 63.716 63.100 -0.349 0.000 0.759 119 P CB -0.064 31.274 31.700 -0.603 0.000 0.772 120 S N 1.434 117.045 115.700 -0.147 0.000 2.576 120 S HA 0.075 4.545 4.470 -0.001 0.000 0.276 120 S C 1.547 176.109 174.600 -0.062 0.000 1.339 120 S CA -0.067 58.082 58.200 -0.085 0.000 1.039 120 S CB 0.603 63.763 63.200 -0.068 0.000 0.902 120 S HN 0.550 nan 8.310 nan 0.000 0.516 121 S N 1.415 117.097 115.700 -0.029 0.000 2.370 121 S HA -0.253 4.217 4.470 -0.001 0.000 0.226 121 S C 1.416 176.008 174.600 -0.013 0.000 1.033 121 S CA 1.384 59.580 58.200 -0.007 0.000 1.011 121 S CB -0.766 62.439 63.200 0.009 0.000 0.852 121 S HN 0.807 nan 8.310 nan 0.000 0.457 122 E N 0.921 121.108 120.200 -0.020 0.000 2.118 122 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 122 E C 2.377 178.958 176.600 -0.031 0.000 0.992 122 E CA 1.264 57.651 56.400 -0.022 0.000 0.804 122 E CB -0.194 29.492 29.700 -0.023 0.000 0.741 122 E HN 0.722 nan 8.360 nan 0.000 0.458 123 Q N 0.376 120.146 119.800 -0.049 0.000 2.119 123 Q HA -0.139 4.201 4.340 -0.001 0.000 0.201 123 Q C 2.116 178.082 176.000 -0.057 0.000 0.972 123 Q CA 0.784 56.549 55.803 -0.064 0.000 0.847 123 Q CB 0.075 28.755 28.738 -0.097 0.000 0.903 123 Q HN 0.303 nan 8.270 nan 0.000 0.433 124 L N 0.163 121.357 121.223 -0.049 0.000 2.275 124 L HA -0.104 4.236 4.340 -0.001 0.000 0.215 124 L C 1.844 178.715 176.870 0.001 0.000 1.119 124 L CA 1.103 55.932 54.840 -0.019 0.000 0.790 124 L CB -0.183 41.885 42.059 0.015 0.000 0.919 124 L HN 0.156 nan 8.230 nan 0.000 0.443 125 T N -2.249 112.302 114.554 -0.004 0.000 3.215 125 T HA -0.004 4.345 4.350 -0.001 0.000 0.254 125 T C 1.521 176.217 174.700 -0.005 0.000 1.149 125 T CA 0.598 62.698 62.100 -0.000 0.000 1.042 125 T CB -0.015 68.852 68.868 -0.001 0.000 0.966 125 T HN 0.201 nan 8.240 nan 0.000 0.534 126 S N 0.135 115.828 115.700 -0.012 0.000 2.559 126 S HA 0.447 4.917 4.470 -0.001 0.000 0.226 126 S C 1.742 176.335 174.600 -0.011 0.000 1.000 126 S CA 0.031 58.222 58.200 -0.014 0.000 0.948 126 S CB 0.555 63.741 63.200 -0.024 0.000 0.870 126 S HN 0.663 nan 8.310 nan 0.000 0.497 127 G N 1.375 110.173 108.800 -0.004 0.000 2.148 127 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.254 127 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.254 127 G C 0.248 175.146 174.900 -0.004 0.000 0.981 127 G CA -0.088 45.014 45.100 0.004 0.000 0.670 127 G HN 0.834 nan 8.290 nan 0.000 0.528 128 G N -1.170 107.616 108.800 -0.025 0.000 2.537 128 G HA2 0.944 4.903 3.960 -0.001 0.000 0.323 128 G HA3 0.944 4.903 3.960 -0.001 0.000 0.323 128 G C -0.394 174.452 174.900 -0.090 0.000 1.207 128 G CA -0.137 44.934 45.100 -0.049 0.000 0.976 128 G HN 1.723 nan 8.290 nan 0.000 0.487 129 A N 0.033 122.774 122.820 -0.132 0.000 2.485 129 A HA 0.676 4.996 4.320 -0.001 0.000 0.285 129 A C -0.627 176.799 177.584 -0.263 0.000 1.045 129 A CA -0.421 51.454 52.037 -0.271 0.000 0.792 129 A CB 1.349 20.127 19.000 -0.370 0.000 1.307 129 A HN 0.799 nan 8.150 nan 0.000 0.406 130 S N 1.319 116.852 115.700 -0.279 0.000 2.640 130 S HA 0.511 4.980 4.470 -0.001 0.000 0.320 130 S C -0.278 174.175 174.600 -0.244 0.000 1.097 130 S CA -0.407 57.650 58.200 -0.238 0.000 1.092 130 S CB 1.219 64.311 63.200 -0.180 0.000 0.988 130 S HN 0.722 nan 8.310 nan 0.000 0.470 131 V N 4.549 124.326 119.914 -0.229 0.000 2.461 131 V HA 0.431 4.551 4.120 -0.001 0.000 0.275 131 V C 0.261 176.386 176.094 0.052 0.000 1.047 131 V CA -0.462 61.800 62.300 -0.064 0.000 0.955 131 V CB 1.158 33.067 31.823 0.144 0.000 0.988 131 V HN 0.593 nan 8.190 nan 0.000 0.471 132 V N 3.475 123.446 119.914 0.094 0.000 2.994 132 V HA 0.557 4.676 4.120 -0.001 0.000 0.318 132 V C -0.240 175.942 176.094 0.146 0.000 1.085 132 V CA -0.470 61.853 62.300 0.038 0.000 0.998 132 V CB 2.088 33.768 31.823 -0.239 0.000 1.063 132 V HN 0.977 nan 8.190 nan 0.000 0.447 133 c N 3.586 122.190 118.600 0.007 0.000 2.982 133 c HA 0.482 5.051 4.570 -0.001 0.000 0.372 133 c C -1.098 172.998 174.090 0.010 0.000 1.061 133 c CA -0.871 55.474 56.329 0.027 0.000 1.309 133 c CB -0.537 42.027 42.510 0.089 0.000 1.766 133 c HN 0.620 nan 8.230 nan 0.000 0.504 134 F N 5.994 126.091 119.950 0.244 0.000 2.413 134 F HA 0.485 5.011 4.527 -0.000 0.000 0.359 134 F C 0.525 176.421 175.800 0.160 0.000 1.122 134 F CA -0.633 57.472 58.000 0.175 0.000 1.160 134 F CB 0.601 39.704 39.000 0.171 0.000 1.146 134 F HN 0.308 nan 8.300 nan 0.000 0.514 135 L N 4.343 125.783 121.223 0.360 0.000 2.262 135 L HA 0.457 4.797 4.340 -0.001 0.000 0.288 135 L C -0.534 176.603 176.870 0.445 0.000 1.035 135 L CA -0.415 54.619 54.840 0.324 0.000 0.820 135 L CB 0.521 42.707 42.059 0.211 0.000 1.204 135 L HN 0.554 nan 8.230 nan 0.000 0.424 136 N N 4.124 123.019 118.700 0.325 0.000 2.392 136 N HA 0.331 5.070 4.740 -0.001 0.000 0.283 136 N C -0.709 174.881 175.510 0.134 0.000 1.003 136 N CA -0.787 52.372 53.050 0.181 0.000 0.892 136 N CB 1.015 39.565 38.487 0.104 0.000 1.193 136 N HN 0.553 nan 8.380 nan 0.000 0.487 137 N N 1.581 120.257 118.700 -0.041 0.000 2.753 137 N HA -0.164 4.576 4.740 -0.001 0.000 0.252 137 N C -1.429 174.117 175.510 0.059 0.000 1.071 137 N CA 0.807 53.828 53.050 -0.048 0.000 0.690 137 N CB -1.297 37.192 38.487 0.003 0.000 0.906 137 N HN 0.435 nan 8.380 nan 0.000 0.552 138 F N -1.081 118.924 119.950 0.091 0.000 2.556 138 F HA 0.826 5.352 4.527 -0.000 0.000 0.327 138 F C -0.299 175.654 175.800 0.255 0.000 1.059 138 F CA -1.340 56.684 58.000 0.040 0.000 0.953 138 F CB 1.219 40.055 39.000 -0.273 0.000 1.227 138 F HN 0.054 nan 8.300 nan 0.000 0.478 139 Y N 1.806 122.342 120.300 0.394 0.000 2.479 139 Y HA 0.581 5.131 4.550 -0.000 0.000 0.338 139 Y C -3.023 173.159 175.900 0.471 0.000 1.055 139 Y CA -2.343 56.010 58.100 0.421 0.000 1.023 139 Y CB 2.620 41.237 38.460 0.261 0.000 1.287 139 Y HN 0.437 nan 8.280 nan 0.000 0.447 140 P HA 0.246 nan 4.420 nan 0.000 0.289 140 P C -0.515 176.755 177.300 -0.050 0.000 1.299 140 P CA -0.271 62.373 63.100 -0.759 0.000 0.766 140 P CB 0.790 32.078 31.700 -0.688 0.000 1.226 141 K N -1.050 119.162 120.400 -0.314 0.000 2.418 141 K HA 0.080 4.399 4.320 -0.001 0.000 0.195 141 K C -0.368 176.239 176.600 0.013 0.000 1.035 141 K CA 0.690 56.782 56.287 -0.325 0.000 1.003 141 K CB -0.360 31.440 32.500 -1.167 0.000 0.793 141 K HN 0.242 nan 8.250 nan 0.000 0.494 142 D N 2.104 122.486 120.400 -0.029 0.000 2.325 142 D HA 0.152 4.791 4.640 -0.001 0.000 0.251 142 D C -0.434 175.908 176.300 0.070 0.000 1.196 142 D CA 0.109 54.098 54.000 -0.019 0.000 0.866 142 D CB 1.184 41.931 40.800 -0.088 0.000 1.101 142 D HN 0.098 nan 8.370 nan 0.000 0.476 143 I N 2.178 122.789 120.570 0.067 0.000 2.802 143 I HA 0.252 4.422 4.170 -0.001 0.000 0.298 143 I C -1.412 174.735 176.117 0.050 0.000 1.176 143 I CA -0.643 60.661 61.300 0.006 0.000 1.025 143 I CB 2.485 40.282 38.000 -0.339 0.000 1.243 143 I HN 0.163 nan 8.210 nan 0.000 0.424 144 N N 4.904 123.617 118.700 0.021 0.000 2.442 144 N HA 0.351 5.090 4.740 -0.001 0.000 0.274 144 N C -0.887 174.636 175.510 0.022 0.000 1.002 144 N CA -0.135 52.944 53.050 0.048 0.000 0.910 144 N CB 2.654 41.161 38.487 0.034 0.000 1.244 144 N HN 0.391 nan 8.380 nan 0.000 0.492 145 V N 2.436 122.381 119.914 0.051 0.000 3.134 145 V HA 0.547 4.667 4.120 -0.001 0.000 0.313 145 V C -0.306 175.818 176.094 0.050 0.000 1.069 145 V CA -0.227 62.084 62.300 0.018 0.000 1.048 145 V CB 1.503 33.359 31.823 0.054 0.000 1.119 145 V HN 0.670 nan 8.190 nan 0.000 0.461 146 K N 3.425 123.816 120.400 -0.016 0.000 2.575 146 K HA 0.250 4.569 4.320 -0.001 0.000 0.255 146 K C -2.424 174.153 176.600 -0.038 0.000 0.953 146 K CA -0.548 55.764 56.287 0.043 0.000 0.840 146 K CB 1.170 33.672 32.500 0.003 0.000 1.303 146 K HN 0.652 nan 8.250 nan 0.000 0.438 147 W N 3.561 124.868 121.300 0.011 0.000 2.478 147 W HA 0.464 5.124 4.660 -0.001 0.000 0.318 147 W C -0.283 176.232 176.519 -0.007 0.000 1.062 147 W CA -0.496 56.860 57.345 0.018 0.000 1.210 147 W CB 1.706 31.189 29.460 0.037 0.000 1.325 147 W HN 0.271 nan 8.180 nan 0.000 0.496 148 K N 4.514 125.015 120.400 0.170 0.000 2.572 148 K HA 0.325 4.645 4.320 -0.001 0.000 0.244 148 K C -0.888 175.692 176.600 -0.034 0.000 0.965 148 K CA -0.733 55.577 56.287 0.039 0.000 0.943 148 K CB 1.051 33.532 32.500 -0.031 0.000 1.154 148 K HN 0.196 nan 8.250 nan 0.000 0.447 149 I N 3.297 123.796 120.570 -0.118 0.000 2.396 149 I HA 0.028 4.197 4.170 -0.001 0.000 0.289 149 I C 0.197 176.096 176.117 -0.364 0.000 1.056 149 I CA -0.176 60.877 61.300 -0.411 0.000 1.365 149 I CB 0.315 37.986 38.000 -0.549 0.000 1.407 149 I HN 0.700 nan 8.210 nan 0.000 0.509 150 D N 6.254 126.429 120.400 -0.374 0.000 2.829 150 D HA -0.216 4.424 4.640 -0.001 0.000 0.219 150 D C 1.399 177.611 176.300 -0.146 0.000 1.239 150 D CA 1.272 55.138 54.000 -0.224 0.000 0.685 150 D CB -0.676 40.023 40.800 -0.170 0.000 0.950 150 D HN 1.102 nan 8.370 nan 0.000 0.398 151 G N -0.576 108.149 108.800 -0.125 0.000 2.435 151 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.245 151 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.245 151 G C 0.582 175.443 174.900 -0.066 0.000 1.073 151 G CA 0.668 45.719 45.100 -0.082 0.000 0.638 151 G HN 0.648 nan 8.290 nan 0.000 0.521 152 S N 0.636 116.288 115.700 -0.080 0.000 2.554 152 S HA 0.509 4.978 4.470 -0.001 0.000 0.278 152 S C 0.165 174.746 174.600 -0.030 0.000 1.242 152 S CA -0.191 57.978 58.200 -0.053 0.000 1.051 152 S CB 1.424 64.591 63.200 -0.055 0.000 0.986 152 S HN 0.535 nan 8.310 nan 0.000 0.502 153 E N 2.056 122.252 120.200 -0.006 0.000 2.493 153 E HA 0.063 4.413 4.350 -0.001 0.000 0.255 153 E C -0.318 176.299 176.600 0.027 0.000 0.999 153 E CA 0.308 56.721 56.400 0.021 0.000 0.934 153 E CB 0.354 30.066 29.700 0.020 0.000 0.940 153 E HN 0.306 nan 8.360 nan 0.000 0.473 154 R N 3.194 123.731 120.500 0.062 0.000 2.439 154 R HA 0.259 4.599 4.340 -0.001 0.000 0.310 154 R C -0.477 175.862 176.300 0.066 0.000 0.955 154 R CA -0.126 56.007 56.100 0.054 0.000 0.853 154 R CB 0.874 31.212 30.300 0.063 0.000 1.171 154 R HN 0.654 nan 8.270 nan 0.000 0.449 155 Q N 1.776 121.597 119.800 0.034 0.000 2.164 155 Q HA 0.243 4.583 4.340 -0.001 0.000 0.226 155 Q C -0.655 175.346 176.000 0.000 0.000 0.813 155 Q CA -0.155 55.665 55.803 0.029 0.000 0.978 155 Q CB 0.738 29.496 28.738 0.034 0.000 1.149 155 Q HN 0.529 nan 8.270 nan 0.000 0.489 156 N N 0.861 119.555 118.700 -0.010 0.000 2.719 156 N HA 0.379 5.118 4.740 -0.001 0.000 0.243 156 N C 0.275 175.760 175.510 -0.043 0.000 1.104 156 N CA 0.358 53.399 53.050 -0.016 0.000 0.981 156 N CB 0.906 39.391 38.487 -0.002 0.000 1.290 156 N HN 0.245 nan 8.380 nan 0.000 0.513 157 G N -0.567 108.202 108.800 -0.053 0.000 2.131 157 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.201 157 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.201 157 G C -0.205 174.617 174.900 -0.132 0.000 1.000 157 G CA -0.306 44.749 45.100 -0.075 0.000 0.680 157 G HN 0.462 nan 8.290 nan 0.000 0.514 158 V N 0.612 120.437 119.914 -0.149 0.000 2.834 158 V HA 0.705 4.825 4.120 -0.001 0.000 0.301 158 V C 0.716 176.729 176.094 -0.136 0.000 1.066 158 V CA -0.107 62.058 62.300 -0.225 0.000 1.052 158 V CB 1.636 33.315 31.823 -0.240 0.000 1.021 158 V HN 0.329 nan 8.190 nan 0.000 0.480 159 L N 4.412 125.546 121.223 -0.149 0.000 2.439 159 L HA 0.533 4.872 4.340 -0.001 0.000 0.270 159 L C -0.863 175.921 176.870 -0.144 0.000 0.972 159 L CA -0.666 54.106 54.840 -0.113 0.000 0.836 159 L CB 2.124 44.123 42.059 -0.100 0.000 1.255 159 L HN 0.569 nan 8.230 nan 0.000 0.404 160 N N 1.354 119.922 118.700 -0.220 0.000 2.456 160 N HA 0.561 5.301 4.740 -0.001 0.000 0.296 160 N C -0.965 174.123 175.510 -0.702 0.000 1.102 160 N CA -0.453 52.309 53.050 -0.480 0.000 0.924 160 N CB 2.245 40.356 38.487 -0.627 0.000 1.186 160 N HN 0.362 nan 8.380 nan 0.000 0.492 161 S N 0.560 115.813 115.700 -0.744 0.000 2.614 161 S HA 0.541 5.010 4.470 -0.001 0.000 0.275 161 S C -1.620 172.754 174.600 -0.377 0.000 1.161 161 S CA -0.747 57.165 58.200 -0.480 0.000 0.969 161 S CB 0.625 63.742 63.200 -0.138 0.000 1.059 161 S HN 0.381 nan 8.310 nan 0.000 0.482 162 W N 2.782 124.153 121.300 0.119 0.000 2.606 162 W HA 0.388 5.048 4.660 -0.001 0.000 0.332 162 W C 0.674 177.258 176.519 0.108 0.000 1.052 162 W CA -0.948 56.480 57.345 0.138 0.000 1.223 162 W CB 1.282 30.831 29.460 0.147 0.000 1.383 162 W HN 0.677 nan 8.180 nan 0.000 0.524 163 T N -1.240 113.498 114.554 0.307 0.000 2.816 163 T HA 0.152 4.502 4.350 -0.001 0.000 0.282 163 T C 0.178 175.018 174.700 0.234 0.000 0.993 163 T CA -0.448 61.768 62.100 0.192 0.000 0.994 163 T CB 1.466 70.380 68.868 0.078 0.000 1.025 163 T HN 0.222 nan 8.240 nan 0.000 0.529 164 D N 0.468 120.950 120.400 0.136 0.000 2.398 164 D HA 0.128 4.768 4.640 -0.001 0.000 0.247 164 D C 0.485 176.744 176.300 -0.068 0.000 1.227 164 D CA -0.208 53.861 54.000 0.115 0.000 0.980 164 D CB 0.480 41.307 40.800 0.045 0.000 1.106 164 D HN 0.660 nan 8.370 nan 0.000 0.493 165 Q N 0.597 120.239 119.800 -0.263 0.000 2.333 165 Q HA -0.073 4.267 4.340 -0.001 0.000 0.299 165 Q C -0.114 175.710 176.000 -0.293 0.000 1.067 165 Q CA 0.507 55.957 55.803 -0.587 0.000 0.943 165 Q CB 0.569 29.020 28.738 -0.479 0.000 1.233 165 Q HN 0.330 nan 8.270 nan 0.000 0.401 166 D N 0.709 120.935 120.400 -0.291 0.000 2.345 166 D HA 0.021 4.660 4.640 -0.001 0.000 0.247 166 D C -0.204 176.015 176.300 -0.135 0.000 1.108 166 D CA -0.051 53.846 54.000 -0.172 0.000 0.894 166 D CB 1.038 41.747 40.800 -0.153 0.000 1.203 166 D HN 0.575 nan 8.370 nan 0.000 0.430 167 S N 2.568 118.213 115.700 -0.091 0.000 2.650 167 S HA 0.033 4.503 4.470 -0.001 0.000 0.219 167 S C 0.811 175.383 174.600 -0.046 0.000 0.960 167 S CA 0.190 58.351 58.200 -0.064 0.000 0.925 167 S CB 0.398 63.569 63.200 -0.049 0.000 0.775 167 S HN 0.453 nan 8.310 nan 0.000 0.525 168 K N 0.691 121.056 120.400 -0.057 0.000 2.770 168 K HA 0.098 4.418 4.320 -0.001 0.000 0.195 168 K C 0.652 177.220 176.600 -0.053 0.000 1.515 168 K CA 0.805 57.067 56.287 -0.041 0.000 1.199 168 K CB 0.193 32.675 32.500 -0.029 0.000 1.681 168 K HN 0.253 nan 8.250 nan 0.000 0.586 169 D N -0.042 120.316 120.400 -0.070 0.000 2.398 169 D HA 0.013 4.653 4.640 -0.001 0.000 0.210 169 D C -0.221 176.010 176.300 -0.116 0.000 1.094 169 D CA 0.598 54.552 54.000 -0.077 0.000 0.839 169 D CB 0.251 41.015 40.800 -0.061 0.000 0.963 169 D HN 0.011 nan 8.370 nan 0.000 0.506 170 S N -1.415 114.199 115.700 -0.143 0.000 3.533 170 S HA -0.244 4.226 4.470 -0.001 0.000 0.347 170 S C 0.501 174.957 174.600 -0.240 0.000 1.101 170 S CA 0.947 59.023 58.200 -0.207 0.000 1.009 170 S CB -3.315 59.767 63.200 -0.197 0.000 0.916 170 S HN 0.829 nan 8.310 nan 0.000 0.496 171 T N -2.069 112.362 114.554 -0.204 0.000 2.948 171 T HA 0.757 5.107 4.350 -0.001 0.000 0.285 171 T C -0.321 174.194 174.700 -0.309 0.000 1.019 171 T CA -0.866 61.156 62.100 -0.130 0.000 1.013 171 T CB 1.072 69.901 68.868 -0.065 0.000 1.117 171 T HN 0.282 nan 8.240 nan 0.000 0.533 172 Y N -0.365 119.797 120.300 -0.229 0.000 2.567 172 Y HA 0.692 5.242 4.550 -0.000 0.000 0.333 172 Y C 0.750 176.213 175.900 -0.729 0.000 1.106 172 Y CA -0.616 57.269 58.100 -0.358 0.000 1.157 172 Y CB 2.485 40.765 38.460 -0.301 0.000 1.277 172 Y HN 0.815 nan 8.280 nan 0.000 0.490 173 S N 1.770 117.315 115.700 -0.258 0.000 2.651 173 S HA 0.707 5.176 4.470 -0.001 0.000 0.279 173 S C -1.478 173.224 174.600 0.171 0.000 1.148 173 S CA -0.910 57.175 58.200 -0.192 0.000 0.837 173 S CB 2.157 65.313 63.200 -0.072 0.000 1.138 173 S HN 0.607 nan 8.310 nan 0.000 0.478 174 M N 2.335 122.125 119.600 0.318 0.000 2.414 174 M HA 0.454 4.934 4.480 -0.001 0.000 0.287 174 M C -1.703 174.722 176.300 0.209 0.000 1.181 174 M CA -0.328 55.129 55.300 0.262 0.000 0.933 174 M CB 2.065 34.907 32.600 0.404 0.000 1.732 174 M HN 0.803 nan 8.290 nan 0.000 0.486 175 S N 2.229 117.973 115.700 0.073 0.000 2.536 175 S HA 0.809 5.279 4.470 -0.001 0.000 0.298 175 S C -1.255 173.351 174.600 0.008 0.000 1.083 175 S CA -0.472 57.820 58.200 0.154 0.000 0.995 175 S CB 2.229 65.579 63.200 0.250 0.000 1.058 175 S HN 0.698 nan 8.310 nan 0.000 0.488 176 S N 1.221 116.977 115.700 0.093 0.000 2.557 176 S HA 0.736 5.205 4.470 -0.001 0.000 0.291 176 S C -1.372 173.332 174.600 0.173 0.000 1.116 176 S CA -0.431 57.866 58.200 0.161 0.000 0.992 176 S CB 1.478 64.928 63.200 0.416 0.000 1.028 176 S HN 0.853 nan 8.310 nan 0.000 0.484 177 T N 4.734 119.270 114.554 -0.030 0.000 2.890 177 T HA 0.402 4.751 4.350 -0.001 0.000 0.295 177 T C -1.149 173.296 174.700 -0.425 0.000 0.993 177 T CA -0.425 61.569 62.100 -0.176 0.000 0.979 177 T CB 1.066 69.851 68.868 -0.138 0.000 0.967 177 T HN 0.466 nan 8.240 nan 0.000 0.441 178 L N 4.107 124.889 121.223 -0.736 0.000 2.312 178 L HA 0.666 5.006 4.340 -0.001 0.000 0.281 178 L C -0.150 176.497 176.870 -0.371 0.000 1.070 178 L CA 0.240 54.652 54.840 -0.713 0.000 0.805 178 L CB 0.917 42.329 42.059 -1.079 0.000 1.174 178 L HN 0.667 nan 8.230 nan 0.000 0.434 179 T N 6.105 120.509 114.554 -0.250 0.000 2.824 179 T HA 0.718 5.068 4.350 -0.001 0.000 0.282 179 T C -0.391 174.258 174.700 -0.084 0.000 0.993 179 T CA -0.516 61.490 62.100 -0.157 0.000 0.967 179 T CB 1.085 69.876 68.868 -0.128 0.000 0.960 179 T HN 0.457 nan 8.240 nan 0.000 0.441 180 L N 1.933 123.127 121.223 -0.049 0.000 2.376 180 L HA 0.607 4.947 4.340 -0.001 0.000 0.258 180 L C 0.634 177.524 176.870 0.034 0.000 1.013 180 L CA -1.365 53.495 54.840 0.032 0.000 0.822 180 L CB 2.354 44.496 42.059 0.138 0.000 1.388 180 L HN 0.698 nan 8.230 nan 0.000 0.413 181 T N -2.588 112.000 114.554 0.058 0.000 2.856 181 T HA 0.083 4.432 4.350 -0.001 0.000 0.306 181 T C 0.875 175.629 174.700 0.090 0.000 1.062 181 T CA -0.529 61.602 62.100 0.052 0.000 1.083 181 T CB 1.546 70.441 68.868 0.044 0.000 0.984 181 T HN 0.713 nan 8.240 nan 0.000 0.542 182 K N 0.890 121.335 120.400 0.074 0.000 2.001 182 K HA -0.207 4.112 4.320 -0.001 0.000 0.214 182 K C 1.624 178.321 176.600 0.162 0.000 1.050 182 K CA 2.189 58.543 56.287 0.112 0.000 0.934 182 K CB -0.385 32.160 32.500 0.075 0.000 0.718 182 K HN 0.735 nan 8.250 nan 0.000 0.443 183 D N 0.160 120.618 120.400 0.097 0.000 2.178 183 D HA -0.185 4.454 4.640 -0.001 0.000 0.202 183 D C 1.841 178.180 176.300 0.065 0.000 0.974 183 D CA 1.029 55.068 54.000 0.064 0.000 0.841 183 D CB -0.249 40.568 40.800 0.029 0.000 0.953 183 D HN 0.394 nan 8.370 nan 0.000 0.478 184 E N 0.599 120.860 120.200 0.101 0.000 2.265 184 E HA -0.225 4.124 4.350 -0.001 0.000 0.196 184 E C 1.905 178.656 176.600 0.250 0.000 0.996 184 E CA 0.736 57.212 56.400 0.127 0.000 0.832 184 E CB -0.416 29.357 29.700 0.121 0.000 0.756 184 E HN 0.499 nan 8.360 nan 0.000 0.491 185 Y N 0.428 120.822 120.300 0.156 0.000 2.262 185 Y HA 0.174 4.724 4.550 -0.001 0.000 0.295 185 Y C 1.960 178.023 175.900 0.271 0.000 1.121 185 Y CA 1.631 59.884 58.100 0.254 0.000 1.144 185 Y CB -0.433 38.093 38.460 0.111 0.000 1.043 185 Y HN 0.016 nan 8.280 nan 0.000 0.528 186 E N 0.808 120.943 120.200 -0.109 0.000 2.097 186 E HA -0.250 4.100 4.350 -0.001 0.000 0.196 186 E C 1.335 177.822 176.600 -0.189 0.000 1.000 186 E CA 1.512 57.778 56.400 -0.224 0.000 0.804 186 E CB -0.271 29.405 29.700 -0.040 0.000 0.740 186 E HN 0.536 nan 8.360 nan 0.000 0.454 187 R N 0.681 121.070 120.500 -0.185 0.000 4.739 187 R HA 0.002 4.342 4.340 -0.001 0.000 0.203 187 R C -0.270 175.585 176.300 -0.742 0.000 2.125 187 R CA 0.339 56.229 56.100 -0.350 0.000 1.743 187 R CB -0.313 29.794 30.300 -0.321 0.000 1.271 187 R HN 0.160 nan 8.270 nan 0.000 0.746 188 H N -0.864 118.142 119.070 -0.106 0.000 3.234 188 H HA 0.246 4.802 4.556 -0.001 0.000 0.280 188 H C -0.414 174.816 175.328 -0.163 0.000 1.601 188 H CA -0.819 55.133 56.048 -0.160 0.000 1.198 188 H CB 1.090 30.690 29.762 -0.270 0.000 1.840 188 H HN 0.166 nan 8.280 nan 0.000 0.681 189 N N -1.307 117.351 118.700 -0.070 0.000 2.216 189 N HA -0.010 4.730 4.740 -0.001 0.000 0.282 189 N C -0.646 174.767 175.510 -0.162 0.000 0.914 189 N CA 0.200 53.200 53.050 -0.084 0.000 0.805 189 N CB 0.891 39.340 38.487 -0.065 0.000 1.883 189 N HN 0.182 nan 8.380 nan 0.000 0.871 190 S N 0.263 115.806 115.700 -0.263 0.000 2.438 190 S HA 0.416 4.886 4.470 -0.001 0.000 0.293 190 S C -1.606 172.707 174.600 -0.479 0.000 1.141 190 S CA -0.303 57.720 58.200 -0.294 0.000 1.080 190 S CB 0.117 63.197 63.200 -0.200 0.000 0.978 190 S HN 0.222 nan 8.310 nan 0.000 0.479 191 Y N 2.236 122.262 120.300 -0.456 0.000 2.352 191 Y HA 0.501 5.050 4.550 -0.001 0.000 0.339 191 Y C 0.817 176.621 175.900 -0.160 0.000 0.992 191 Y CA -0.495 57.436 58.100 -0.282 0.000 1.100 191 Y CB 2.026 40.285 38.460 -0.334 0.000 1.192 191 Y HN 0.594 nan 8.280 nan 0.000 0.458 192 T N 0.810 115.390 114.554 0.042 0.000 2.900 192 T HA 0.541 4.891 4.350 -0.001 0.000 0.295 192 T C -1.420 173.106 174.700 -0.290 0.000 1.044 192 T CA -0.751 61.297 62.100 -0.087 0.000 0.995 192 T CB 1.290 70.095 68.868 -0.105 0.000 1.072 192 T HN 0.807 nan 8.240 nan 0.000 0.473 193 c N 3.712 122.034 118.600 -0.464 0.000 2.346 193 c HA 0.681 5.250 4.570 -0.001 0.000 0.326 193 c C -0.489 173.342 174.090 -0.432 0.000 1.224 193 c CA -0.307 55.525 56.329 -0.828 0.000 1.408 193 c CB -0.116 41.789 42.510 -1.008 0.000 2.089 193 c HN 1.022 nan 8.230 nan 0.000 0.456 194 E N 3.438 123.422 120.200 -0.361 0.000 2.158 194 E HA 0.632 4.982 4.350 -0.001 0.000 0.271 194 E C -0.665 175.839 176.600 -0.159 0.000 0.911 194 E CA -0.226 56.056 56.400 -0.196 0.000 0.767 194 E CB 1.983 31.604 29.700 -0.132 0.000 1.120 194 E HN 0.862 nan 8.360 nan 0.000 0.405 195 A N 2.873 125.623 122.820 -0.117 0.000 2.319 195 A HA 0.516 4.836 4.320 -0.001 0.000 0.310 195 A C -0.534 177.016 177.584 -0.058 0.000 1.152 195 A CA -0.597 51.383 52.037 -0.094 0.000 0.783 195 A CB 1.229 20.165 19.000 -0.107 0.000 1.184 195 A HN 0.455 nan 8.150 nan 0.000 0.474 196 T N 2.989 117.520 114.554 -0.038 0.000 2.779 196 T HA 0.611 4.960 4.350 -0.001 0.000 0.280 196 T C -0.791 173.924 174.700 0.024 0.000 0.987 196 T CA -0.170 61.924 62.100 -0.010 0.000 0.966 196 T CB 0.593 69.451 68.868 -0.017 0.000 0.933 196 T HN 0.706 nan 8.240 nan 0.000 0.442 197 H N 2.255 121.271 119.070 -0.089 0.000 3.087 197 H HA 0.226 4.782 4.556 -0.001 0.000 0.348 197 H C 0.815 176.111 175.328 -0.053 0.000 1.092 197 H CA -0.570 55.417 56.048 -0.101 0.000 1.285 197 H CB 1.566 31.233 29.762 -0.159 0.000 1.875 197 H HN 0.671 nan 8.280 nan 0.000 0.512 198 K N 1.786 121.830 120.400 -0.593 0.000 2.229 198 K HA -0.283 4.036 4.320 -0.001 0.000 0.213 198 K C 1.025 177.505 176.600 -0.200 0.000 1.038 198 K CA 2.843 58.867 56.287 -0.438 0.000 0.936 198 K CB -0.324 31.846 32.500 -0.550 0.000 0.771 198 K HN 0.683 nan 8.250 nan 0.000 0.480 199 T N -2.048 112.474 114.554 -0.054 0.000 3.163 199 T HA 0.052 4.402 4.350 -0.001 0.000 0.260 199 T C 0.575 175.325 174.700 0.085 0.000 1.156 199 T CA 0.441 62.619 62.100 0.129 0.000 1.072 199 T CB 0.010 69.056 68.868 0.297 0.000 0.937 199 T HN 0.206 nan 8.240 nan 0.000 0.528 200 S N -0.010 115.715 115.700 0.042 0.000 2.596 200 S HA 0.313 4.782 4.470 -0.001 0.000 0.305 200 S C 0.863 175.467 174.600 0.006 0.000 1.086 200 S CA -0.048 58.170 58.200 0.030 0.000 0.909 200 S CB 0.750 63.978 63.200 0.047 0.000 1.106 200 S HN 0.333 nan 8.310 nan 0.000 0.450 201 T N 1.521 116.073 114.554 -0.003 0.000 2.708 201 T HA 0.012 4.362 4.350 -0.001 0.000 0.266 201 T C 1.179 175.874 174.700 -0.009 0.000 1.037 201 T CA 1.347 63.440 62.100 -0.011 0.000 1.146 201 T CB -0.798 68.064 68.868 -0.010 0.000 0.865 201 T HN 1.267 nan 8.240 nan 0.000 0.435 202 S N 2.751 118.448 115.700 -0.005 0.000 2.422 202 S HA 0.422 4.892 4.470 -0.001 0.000 0.283 202 S C -2.797 171.797 174.600 -0.009 0.000 1.163 202 S CA -1.605 56.590 58.200 -0.008 0.000 1.054 202 S CB 0.216 63.411 63.200 -0.007 0.000 0.967 202 S HN 0.097 nan 8.310 nan 0.000 0.499 203 P HA -0.021 nan 4.420 nan 0.000 0.259 203 P C -0.347 176.936 177.300 -0.029 0.000 1.155 203 P CA 0.148 63.233 63.100 -0.024 0.000 0.759 203 P CB 0.133 31.814 31.700 -0.031 0.000 0.753 204 I N 4.496 125.048 120.570 -0.031 0.000 2.436 204 I HA 0.055 4.225 4.170 -0.001 0.000 0.289 204 I C 0.695 176.774 176.117 -0.062 0.000 1.083 204 I CA -0.237 61.041 61.300 -0.036 0.000 1.372 204 I CB 0.012 37.996 38.000 -0.027 0.000 1.408 204 I HN 0.084 nan 8.210 nan 0.000 0.516 205 V N 5.847 125.725 119.914 -0.060 0.000 2.417 205 V HA 0.630 4.750 4.120 -0.001 0.000 0.291 205 V C -0.305 175.744 176.094 -0.075 0.000 1.024 205 V CA -0.654 61.597 62.300 -0.082 0.000 0.861 205 V CB 2.031 33.810 31.823 -0.074 0.000 0.985 205 V HN 0.599 nan 8.190 nan 0.000 0.436 206 K N 3.478 123.818 120.400 -0.099 0.000 2.318 206 K HA 0.819 5.139 4.320 -0.001 0.000 0.249 206 K C -0.604 175.956 176.600 -0.066 0.000 0.942 206 K CA -0.224 56.017 56.287 -0.076 0.000 0.808 206 K CB 2.348 34.798 32.500 -0.084 0.000 1.189 206 K HN 1.158 nan 8.250 nan 0.000 0.428 207 S N 0.735 116.430 115.700 -0.007 0.000 2.615 207 S HA 0.770 5.240 4.470 -0.001 0.000 0.269 207 S C -1.106 173.590 174.600 0.160 0.000 1.161 207 S CA -1.010 57.219 58.200 0.049 0.000 0.817 207 S CB 1.235 64.420 63.200 -0.025 0.000 1.131 207 S HN 0.521 nan 8.310 nan 0.000 0.467 208 F N -0.474 119.506 119.950 0.050 0.000 2.601 208 F HA 0.823 5.349 4.527 -0.000 0.000 0.309 208 F C -1.416 174.456 175.800 0.120 0.000 1.089 208 F CA -0.920 57.117 58.000 0.061 0.000 0.940 208 F CB 1.338 40.366 39.000 0.046 0.000 1.273 208 F HN 0.572 nan 8.300 nan 0.000 0.450 209 N N 2.567 121.320 118.700 0.089 0.000 2.476 209 N HA 0.413 5.153 4.740 -0.001 0.000 0.257 209 N C 0.556 176.155 175.510 0.148 0.000 0.970 209 N CA -0.709 52.345 53.050 0.008 0.000 0.938 209 N CB 1.582 40.075 38.487 0.010 0.000 1.144 209 N HN 0.645 nan 8.380 nan 0.000 0.500 210 R N 1.327 121.898 120.500 0.119 0.000 2.136 210 R HA -0.175 4.164 4.340 -0.001 0.000 0.242 210 R C 0.827 177.197 176.300 0.116 0.000 1.131 210 R CA 1.596 57.806 56.100 0.184 0.000 0.937 210 R CB -0.453 29.893 30.300 0.077 0.000 0.863 210 R HN 0.540 nan 8.270 nan 0.000 0.435 211 A N 0.000 122.853 122.820 0.056 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.062 52.037 0.041 0.000 0.836 211 A CB 0.000 19.008 19.000 0.013 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486