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 2ht3_1_D 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 0.000 176.276 176.300 -0.040 0.000 2.045 1 D CA 0.000 53.976 54.000 -0.041 0.000 0.868 1 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 2 I N 1.596 122.139 120.570 -0.044 0.000 2.828 2 I HA 0.005 4.176 4.170 0.001 0.000 0.292 2 I C 0.241 176.331 176.117 -0.046 0.000 1.206 2 I CA 0.373 61.651 61.300 -0.038 0.000 1.420 2 I CB 0.051 38.026 38.000 -0.042 0.000 1.368 2 I HN 0.248 nan 8.210 nan 0.000 0.556 3 V N 8.516 128.415 119.914 -0.025 0.000 2.350 3 V HA 0.311 4.432 4.120 0.001 0.000 0.276 3 V C 0.389 176.478 176.094 -0.008 0.000 1.028 3 V CA -0.606 61.684 62.300 -0.016 0.000 0.860 3 V CB 1.539 33.360 31.823 -0.004 0.000 0.990 3 V HN 0.416 nan 8.190 nan 0.000 0.453 4 L N 4.513 125.728 121.223 -0.013 0.000 2.334 4 L HA 0.546 4.887 4.340 0.001 0.000 0.277 4 L C 0.362 177.249 176.870 0.028 0.000 1.075 4 L CA -0.056 54.781 54.840 -0.005 0.000 0.804 4 L CB 1.518 43.549 42.059 -0.047 0.000 1.174 4 L HN 0.479 nan 8.230 nan 0.000 0.438 5 T N 2.350 116.929 114.554 0.043 0.000 2.792 5 T HA 0.275 4.626 4.350 0.001 0.000 0.280 5 T C -0.283 174.465 174.700 0.079 0.000 0.990 5 T CA -0.603 61.531 62.100 0.058 0.000 0.960 5 T CB 1.281 70.179 68.868 0.050 0.000 0.939 5 T HN 0.417 nan 8.240 nan 0.000 0.439 6 Q N 1.531 121.386 119.800 0.092 0.000 2.312 6 Q HA 0.309 4.650 4.340 0.001 0.000 0.236 6 Q C 1.096 177.163 176.000 0.112 0.000 0.965 6 Q CA -0.193 55.683 55.803 0.122 0.000 0.894 6 Q CB 1.563 30.378 28.738 0.128 0.000 1.225 6 Q HN 0.676 nan 8.270 nan 0.000 0.478 7 S N 1.177 116.958 115.700 0.136 0.000 2.320 7 S HA 0.059 4.529 4.470 0.001 0.000 0.180 7 S C -1.782 172.866 174.600 0.080 0.000 1.145 7 S CA 0.010 58.273 58.200 0.104 0.000 1.444 7 S CB -0.649 62.618 63.200 0.111 0.000 0.843 7 S HN 0.444 nan 8.310 nan 0.000 0.406 8 P HA 0.345 nan 4.420 nan 0.000 0.280 8 P C -0.106 177.229 177.300 0.059 0.000 1.300 8 P CA 0.060 63.195 63.100 0.059 0.000 0.785 8 P CB 0.865 32.597 31.700 0.054 0.000 0.874 9 A N 5.326 128.174 122.820 0.047 0.000 1.915 9 A HA -0.138 4.183 4.320 0.001 0.000 0.220 9 A C 0.998 178.601 177.584 0.031 0.000 1.198 9 A CA 1.583 53.643 52.037 0.038 0.000 0.647 9 A CB -0.711 18.305 19.000 0.026 0.000 0.825 9 A HN 0.511 nan 8.150 nan 0.000 0.456 10 I N -1.936 118.651 120.570 0.030 0.000 2.828 10 I HA 0.644 4.815 4.170 0.001 0.000 0.302 10 I C -0.357 175.786 176.117 0.044 0.000 1.101 10 I CA -0.643 60.676 61.300 0.032 0.000 1.031 10 I CB 1.288 39.296 38.000 0.013 0.000 1.231 10 I HN 0.625 nan 8.210 nan 0.000 0.427 11 M N 1.686 121.321 119.600 0.059 0.000 2.523 11 M HA 0.617 5.097 4.480 0.001 0.000 0.287 11 M C -1.654 174.696 176.300 0.084 0.000 1.160 11 M CA -0.357 54.981 55.300 0.064 0.000 0.902 11 M CB 2.293 34.925 32.600 0.054 0.000 1.752 11 M HN 0.275 nan 8.290 nan 0.000 0.504 12 S N 1.174 116.929 115.700 0.092 0.000 2.537 12 S HA 1.017 5.488 4.470 0.001 0.000 0.301 12 S C -1.010 173.640 174.600 0.083 0.000 1.092 12 S CA -0.426 57.843 58.200 0.115 0.000 1.048 12 S CB 1.980 65.287 63.200 0.179 0.000 1.053 12 S HN 0.974 nan 8.310 nan 0.000 0.501 13 A N 1.241 124.104 122.820 0.071 0.000 2.574 13 A HA 0.831 5.151 4.320 0.001 0.000 0.297 13 A C -0.652 176.946 177.584 0.023 0.000 1.062 13 A CA -0.643 51.416 52.037 0.037 0.000 0.686 13 A CB 0.994 20.004 19.000 0.016 0.000 1.285 13 A HN 1.026 nan 8.150 nan 0.000 0.403 14 A N 1.784 124.606 122.820 0.004 0.000 2.371 14 A HA 0.689 5.009 4.320 0.001 0.000 0.257 14 A C -2.536 175.037 177.584 -0.019 0.000 1.089 14 A CA -1.391 50.637 52.037 -0.015 0.000 0.794 14 A CB -0.445 18.543 19.000 -0.020 0.000 1.029 14 A HN 0.460 nan 8.150 nan 0.000 0.488 15 P HA 0.376 nan 4.420 nan 0.000 0.267 15 P C 0.106 177.391 177.300 -0.024 0.000 1.328 15 P CA 1.189 64.277 63.100 -0.020 0.000 0.990 15 P CB 0.297 31.985 31.700 -0.019 0.000 1.168 16 G N 1.788 110.569 108.800 -0.030 0.000 2.730 16 G HA2 0.175 4.135 3.960 0.001 0.000 0.644 16 G HA3 0.175 4.135 3.960 0.001 0.000 0.644 16 G C -1.512 173.365 174.900 -0.038 0.000 1.168 16 G CA -0.742 44.336 45.100 -0.035 0.000 1.240 16 G HN 0.494 nan 8.290 nan 0.000 0.551 17 D N -0.000 120.369 120.400 -0.052 0.000 2.842 17 D HA 0.196 4.837 4.640 0.001 0.000 0.248 17 D C -0.855 175.400 176.300 -0.075 0.000 1.140 17 D CA -0.666 53.303 54.000 -0.052 0.000 0.728 17 D CB 1.427 42.203 40.800 -0.040 0.000 1.595 17 D HN 0.345 nan 8.370 nan 0.000 0.450 18 K N 2.310 122.668 120.400 -0.070 0.000 2.262 18 K HA 0.476 4.797 4.320 0.001 0.000 0.282 18 K C -1.082 175.467 176.600 -0.086 0.000 1.066 18 K CA -0.391 55.843 56.287 -0.088 0.000 0.901 18 K CB 0.783 33.239 32.500 -0.072 0.000 1.089 18 K HN 0.193 nan 8.250 nan 0.000 0.476 19 V N 3.572 123.415 119.914 -0.119 0.000 2.495 19 V HA 0.374 4.495 4.120 0.001 0.000 0.298 19 V C -0.502 175.514 176.094 -0.131 0.000 1.031 19 V CA -0.622 61.611 62.300 -0.111 0.000 0.871 19 V CB 1.964 33.713 31.823 -0.123 0.000 0.988 19 V HN 0.802 nan 8.190 nan 0.000 0.432 20 T N 6.089 120.588 114.554 -0.092 0.000 3.066 20 T HA 0.472 4.823 4.350 0.001 0.000 0.318 20 T C -0.272 174.402 174.700 -0.043 0.000 0.979 20 T CA -0.530 61.518 62.100 -0.088 0.000 1.025 20 T CB 0.897 69.729 68.868 -0.059 0.000 1.002 20 T HN 0.646 nan 8.240 nan 0.000 0.453 21 M N 0.932 120.500 119.600 -0.053 0.000 2.527 21 M HA 0.810 5.291 4.480 0.001 0.000 0.283 21 M C -0.686 175.705 176.300 0.152 0.000 1.188 21 M CA -0.576 54.758 55.300 0.057 0.000 0.941 21 M CB 1.076 33.735 32.600 0.098 0.000 1.498 21 M HN 0.256 nan 8.290 nan 0.000 0.510 22 T N 0.540 115.247 114.554 0.255 0.000 3.109 22 T HA 0.287 4.638 4.350 0.001 0.000 0.311 22 T C -1.501 173.381 174.700 0.302 0.000 1.011 22 T CA -0.485 61.790 62.100 0.292 0.000 1.026 22 T CB 1.320 70.288 68.868 0.168 0.000 1.047 22 T HN 0.808 nan 8.240 nan 0.000 0.448 23 c N 3.658 122.476 118.600 0.363 0.000 2.347 23 c HA 0.676 5.247 4.570 0.001 0.000 0.353 23 c C 0.297 174.506 174.090 0.198 0.000 1.273 23 c CA -0.147 56.296 56.329 0.191 0.000 1.861 23 c CB -0.828 41.696 42.510 0.023 0.000 2.420 23 c HN 0.893 nan 8.230 nan 0.000 0.542 24 S N 4.494 120.268 115.700 0.124 0.000 2.539 24 S HA 0.540 5.011 4.470 0.001 0.000 0.235 24 S C -0.103 174.542 174.600 0.075 0.000 1.326 24 S CA -0.397 57.866 58.200 0.105 0.000 1.183 24 S CB 0.964 64.213 63.200 0.082 0.000 1.073 24 S HN 1.059 nan 8.310 nan 0.000 0.480 25 A N 2.089 124.960 122.820 0.086 0.000 2.386 25 A HA 0.515 4.835 4.320 0.001 0.000 0.248 25 A C 1.519 179.125 177.584 0.038 0.000 1.082 25 A CA 0.010 52.078 52.037 0.052 0.000 0.789 25 A CB 0.165 19.205 19.000 0.067 0.000 1.025 25 A HN 0.888 nan 8.150 nan 0.000 0.490 26 S N 0.988 116.701 115.700 0.022 0.000 2.406 26 S HA 0.029 4.500 4.470 0.001 0.000 0.228 26 S C 0.942 175.553 174.600 0.018 0.000 1.020 26 S CA 1.311 59.521 58.200 0.017 0.000 0.965 26 S CB -0.270 62.935 63.200 0.009 0.000 0.798 26 S HN 0.740 nan 8.310 nan 0.000 0.488 27 S N 0.420 116.132 115.700 0.021 0.000 2.998 27 S HA 0.617 5.087 4.470 0.001 0.000 0.307 27 S C -0.360 174.260 174.600 0.034 0.000 1.063 27 S CA -0.459 57.755 58.200 0.023 0.000 0.895 27 S CB 1.017 64.230 63.200 0.020 0.000 1.362 27 S HN 0.446 nan 8.310 nan 0.000 0.657 28 S N 0.690 116.411 115.700 0.034 0.000 2.592 28 S HA 0.629 5.099 4.470 0.001 0.000 0.271 28 S C -0.472 174.164 174.600 0.060 0.000 1.326 28 S CA -0.304 57.923 58.200 0.046 0.000 1.024 28 S CB -0.064 63.157 63.200 0.035 0.000 0.921 28 S HN 1.090 nan 8.310 nan 0.000 0.527 29 V N 0.759 120.729 119.914 0.093 0.000 3.178 29 V HA 0.937 5.058 4.120 0.001 0.000 0.302 29 V C -0.741 175.430 176.094 0.129 0.000 1.262 29 V CA -0.570 61.781 62.300 0.084 0.000 1.030 29 V CB 1.397 33.239 31.823 0.031 0.000 1.074 29 V HN 1.147 nan 8.190 nan 0.000 0.438 30 S N 0.246 115.996 115.700 0.082 0.000 2.564 30 S HA 0.809 5.280 4.470 0.001 0.000 0.274 30 S C -0.998 173.634 174.600 0.054 0.000 1.124 30 S CA -0.625 57.609 58.200 0.057 0.000 0.869 30 S CB 1.213 64.408 63.200 -0.009 0.000 1.105 30 S HN 1.896 nan 8.310 nan 0.000 0.472 31 Y N 1.102 121.412 120.300 0.017 0.000 2.973 31 Y HA -0.155 4.396 4.550 0.001 0.000 0.153 31 Y C 0.523 176.200 175.900 -0.372 0.000 1.748 31 Y CA 0.147 58.202 58.100 -0.075 0.000 0.920 31 Y CB -1.713 36.758 38.460 0.019 0.000 1.478 31 Y HN 0.824 nan 8.280 nan 0.000 0.366 32 I N -0.740 119.546 120.570 -0.474 0.000 3.021 32 I HA 0.506 4.677 4.170 0.001 0.000 0.303 32 I C 0.593 176.391 176.117 -0.531 0.000 1.044 32 I CA -0.968 59.934 61.300 -0.663 0.000 1.266 32 I CB 0.650 38.138 38.000 -0.852 0.000 1.447 32 I HN 0.306 nan 8.210 nan 0.000 0.593 33 H N 1.156 120.095 119.070 -0.218 0.000 2.771 33 H HA 0.526 5.083 4.556 0.001 0.000 0.367 33 H C -1.534 173.585 175.328 -0.347 0.000 1.172 33 H CA -0.443 55.528 56.048 -0.128 0.000 1.186 33 H CB 1.365 31.081 29.762 -0.078 0.000 1.790 33 H HN 0.683 nan 8.280 nan 0.000 0.556 34 W N 0.771 122.060 121.300 -0.019 0.000 2.785 34 W HA 0.465 5.126 4.660 0.002 0.000 0.333 34 W C -1.109 175.345 176.519 -0.109 0.000 1.062 34 W CA -0.518 56.866 57.345 0.065 0.000 1.233 34 W CB 1.123 30.703 29.460 0.200 0.000 1.413 34 W HN 0.368 nan 8.180 nan 0.000 0.489 35 Y N 1.110 121.744 120.300 0.557 0.000 2.499 35 Y HA 0.401 4.952 4.550 0.001 0.000 0.347 35 Y C -0.128 175.887 175.900 0.193 0.000 0.987 35 Y CA -1.344 56.986 58.100 0.384 0.000 1.044 35 Y CB 2.321 40.990 38.460 0.350 0.000 1.245 35 Y HN 0.309 nan 8.280 nan 0.000 0.461 36 Q N 2.966 122.800 119.800 0.057 0.000 2.333 36 Q HA 0.372 4.713 4.340 0.001 0.000 0.268 36 Q C -1.579 174.242 176.000 -0.298 0.000 1.007 36 Q CA -0.831 54.691 55.803 -0.469 0.000 0.810 36 Q CB 1.749 29.794 28.738 -1.154 0.000 1.264 36 Q HN 0.813 nan 8.270 nan 0.000 0.452 37 Q N 3.676 123.304 119.800 -0.286 0.000 2.327 37 Q HA 0.350 4.691 4.340 0.001 0.000 0.270 37 Q C -1.368 174.514 176.000 -0.197 0.000 1.022 37 Q CA -0.508 55.209 55.803 -0.144 0.000 0.773 37 Q CB 1.385 30.139 28.738 0.028 0.000 1.251 37 Q HN 0.493 nan 8.270 nan 0.000 0.457 38 K N 1.286 121.588 120.400 -0.164 0.000 2.118 38 K HA 0.291 4.612 4.320 0.001 0.000 0.264 38 K C -0.160 176.400 176.600 -0.065 0.000 1.000 38 K CA -0.428 55.789 56.287 -0.118 0.000 0.929 38 K CB 1.174 33.613 32.500 -0.101 0.000 1.021 38 K HN 0.472 nan 8.250 nan 0.000 0.463 39 S N 1.088 116.761 115.700 -0.044 0.000 2.784 39 S HA 0.018 4.489 4.470 0.001 0.000 0.322 39 S C 1.231 175.818 174.600 -0.022 0.000 1.234 39 S CA 1.270 59.457 58.200 -0.023 0.000 1.064 39 S CB -0.431 62.764 63.200 -0.010 0.000 0.787 39 S HN 0.878 nan 8.310 nan 0.000 0.506 40 G N 3.477 112.265 108.800 -0.019 0.000 2.186 40 G HA2 -0.281 3.680 3.960 0.001 0.000 0.266 40 G HA3 -0.281 3.680 3.960 0.001 0.000 0.266 40 G C 0.341 175.227 174.900 -0.024 0.000 0.982 40 G CA 0.827 45.915 45.100 -0.020 0.000 0.670 40 G HN 0.798 nan 8.290 nan 0.000 0.533 41 T N 0.060 114.597 114.554 -0.029 0.000 2.934 41 T HA 0.580 4.931 4.350 0.001 0.000 0.283 41 T C 0.581 175.262 174.700 -0.033 0.000 1.005 41 T CA 0.331 62.413 62.100 -0.029 0.000 1.041 41 T CB 1.115 69.962 68.868 -0.036 0.000 1.042 41 T HN 0.165 nan 8.240 nan 0.000 0.505 42 S N 3.572 119.257 115.700 -0.026 0.000 2.513 42 S HA 0.396 4.866 4.470 0.001 0.000 0.276 42 S C -2.281 172.309 174.600 -0.017 0.000 1.254 42 S CA -1.019 57.164 58.200 -0.029 0.000 1.053 42 S CB 0.779 63.966 63.200 -0.021 0.000 0.958 42 S HN 0.521 nan 8.310 nan 0.000 0.491 43 P HA 0.035 nan 4.420 nan 0.000 0.263 43 P C -0.815 176.541 177.300 0.093 0.000 1.168 43 P CA 0.304 63.417 63.100 0.021 0.000 0.759 43 P CB 0.324 32.006 31.700 -0.029 0.000 0.782 44 K N 2.067 122.548 120.400 0.136 0.000 2.203 44 K HA 0.440 4.760 4.320 0.001 0.000 0.251 44 K C 0.118 176.981 176.600 0.439 0.000 0.944 44 K CA -0.788 55.648 56.287 0.247 0.000 0.829 44 K CB 1.431 34.067 32.500 0.227 0.000 1.125 44 K HN 0.240 nan 8.250 nan 0.000 0.430 45 R N 1.699 122.470 120.500 0.452 0.000 2.298 45 R HA 0.100 4.441 4.340 0.001 0.000 0.310 45 R C -0.093 176.457 176.300 0.418 0.000 1.068 45 R CA 0.066 56.372 56.100 0.343 0.000 0.957 45 R CB 0.390 30.827 30.300 0.228 0.000 1.003 45 R HN 0.796 nan 8.270 nan 0.000 0.454 46 W N 3.916 125.215 121.300 -0.002 0.000 3.203 46 W HA 0.199 4.860 4.660 0.001 0.000 0.255 46 W C -0.300 176.238 176.519 0.031 0.000 0.959 46 W CA -0.079 57.267 57.345 0.000 0.000 2.066 46 W CB 0.524 29.984 29.460 -0.000 0.000 1.143 46 W HN 0.356 nan 8.180 nan 0.000 0.595 47 I N 0.736 121.478 120.570 0.287 0.000 2.474 47 I HA 0.216 4.387 4.170 0.001 0.000 0.294 47 I C -0.525 175.777 176.117 0.309 0.000 1.005 47 I CA -0.887 60.533 61.300 0.199 0.000 1.113 47 I CB 1.243 39.381 38.000 0.229 0.000 1.289 47 I HN -0.032 nan 8.210 nan 0.000 0.436 48 Y N 2.193 122.592 120.300 0.165 0.000 2.562 48 Y HA 0.635 5.186 4.550 0.002 0.000 0.343 48 Y C -0.250 175.853 175.900 0.337 0.000 1.025 48 Y CA -1.672 56.578 58.100 0.251 0.000 1.082 48 Y CB 1.025 39.457 38.460 -0.047 0.000 1.264 48 Y HN 0.571 nan 8.280 nan 0.000 0.478 49 D N 2.338 123.143 120.400 0.675 0.000 2.803 49 D HA -0.202 4.439 4.640 0.001 0.000 0.233 49 D C 0.697 177.210 176.300 0.356 0.000 1.182 49 D CA 1.660 55.936 54.000 0.460 0.000 0.726 49 D CB -1.259 39.734 40.800 0.323 0.000 0.987 49 D HN 0.971 nan 8.370 nan 0.000 0.412 50 T N -2.818 111.917 114.554 0.301 0.000 9.737 50 T HA -0.381 3.969 4.350 0.001 0.000 0.414 50 T C 1.218 176.053 174.700 0.226 0.000 1.480 50 T CA 2.786 65.049 62.100 0.271 0.000 2.467 50 T CB -1.232 67.794 68.868 0.264 0.000 2.947 50 T HN 0.787 nan 8.240 nan 0.000 1.188 51 S N -1.770 114.002 115.700 0.119 0.000 2.475 51 S HA 0.227 4.698 4.470 0.001 0.000 0.270 51 S C -0.046 174.499 174.600 -0.091 0.000 1.026 51 S CA -0.669 57.550 58.200 0.031 0.000 1.437 51 S CB 0.459 63.687 63.200 0.045 0.000 1.215 51 S HN 0.517 nan 8.310 nan 0.000 0.648 52 K N 1.748 122.005 120.400 -0.239 0.000 2.401 52 K HA 0.355 4.675 4.320 0.001 0.000 0.278 52 K C -0.747 175.580 176.600 -0.456 0.000 1.018 52 K CA 0.030 56.042 56.287 -0.459 0.000 0.981 52 K CB 0.722 32.693 32.500 -0.881 0.000 0.933 52 K HN 0.326 nan 8.250 nan 0.000 0.477 53 L N 2.739 123.796 121.223 -0.277 0.000 2.275 53 L HA 0.141 4.481 4.340 0.001 0.000 0.288 53 L C 0.155 176.962 176.870 -0.105 0.000 1.046 53 L CA -0.570 54.153 54.840 -0.196 0.000 0.805 53 L CB 1.538 43.497 42.059 -0.167 0.000 1.193 53 L HN 0.673 nan 8.230 nan 0.000 0.426 54 T N 1.769 116.293 114.554 -0.049 0.000 2.831 54 T HA -0.065 4.286 4.350 0.001 0.000 0.291 54 T C 0.558 175.227 174.700 -0.052 0.000 0.981 54 T CA 0.079 62.219 62.100 0.068 0.000 1.174 54 T CB 0.479 69.376 68.868 0.048 0.000 0.929 54 T HN 0.611 nan 8.240 nan 0.000 0.532 55 S N 2.667 118.378 115.700 0.019 0.000 2.575 55 S HA 0.353 4.824 4.470 0.001 0.000 0.295 55 S C 1.509 176.082 174.600 -0.046 0.000 1.267 55 S CA 0.866 59.057 58.200 -0.015 0.000 1.074 55 S CB -0.515 62.694 63.200 0.016 0.000 0.829 55 S HN 1.130 nan 8.310 nan 0.000 0.497 56 G N 3.659 112.416 108.800 -0.072 0.000 2.697 56 G HA2 -0.219 3.741 3.960 0.001 0.000 0.200 56 G HA3 -0.219 3.741 3.960 0.001 0.000 0.200 56 G C 0.023 174.834 174.900 -0.149 0.000 1.106 56 G CA -0.239 44.817 45.100 -0.072 0.000 0.748 56 G HN 1.064 nan 8.290 nan 0.000 0.503 57 V N 5.001 124.715 119.914 -0.334 0.000 2.557 57 V HA 0.306 4.427 4.120 0.001 0.000 0.301 57 V C -1.063 174.885 176.094 -0.244 0.000 1.026 57 V CA -0.357 61.596 62.300 -0.578 0.000 1.137 57 V CB 0.496 31.668 31.823 -1.084 0.000 0.917 57 V HN 0.426 nan 8.190 nan 0.000 0.484 58 P HA -0.036 nan 4.420 nan 0.000 0.264 58 P C 0.972 178.319 177.300 0.078 0.000 1.173 58 P CA 0.144 63.290 63.100 0.076 0.000 0.761 58 P CB 0.318 32.152 31.700 0.224 0.000 0.794 59 V N 2.092 122.026 119.914 0.033 0.000 2.913 59 V HA -0.220 3.901 4.120 0.001 0.000 0.260 59 V C 2.274 178.367 176.094 -0.001 0.000 1.098 59 V CA 1.636 63.940 62.300 0.007 0.000 1.121 59 V CB -1.636 30.182 31.823 -0.009 0.000 0.714 59 V HN 0.554 nan 8.190 nan 0.000 0.487 60 R N -0.160 120.332 120.500 -0.013 0.000 2.193 60 R HA -0.008 4.333 4.340 0.001 0.000 0.229 60 R C 0.745 176.910 176.300 -0.225 0.000 1.110 60 R CA 0.680 56.707 56.100 -0.122 0.000 0.988 60 R CB -0.614 29.586 30.300 -0.168 0.000 0.871 60 R HN 0.445 nan 8.270 nan 0.000 0.458 61 F N 1.979 121.892 119.950 -0.062 0.000 2.410 61 F HA 0.205 4.733 4.527 0.002 0.000 0.334 61 F C 0.324 176.053 175.800 -0.117 0.000 1.134 61 F CA 0.536 58.483 58.000 -0.087 0.000 1.227 61 F CB 1.401 40.339 39.000 -0.103 0.000 1.194 61 F HN 0.139 nan 8.300 nan 0.000 0.571 62 S N 0.659 116.409 115.700 0.083 0.000 2.484 62 S HA 0.506 4.976 4.470 0.001 0.000 0.330 62 S C -0.853 173.710 174.600 -0.061 0.000 0.882 62 S CA -0.951 57.242 58.200 -0.012 0.000 0.851 62 S CB 0.122 63.297 63.200 -0.042 0.000 1.146 62 S HN 1.021 nan 8.310 nan 0.000 0.466 63 G N 1.161 109.917 108.800 -0.073 0.000 2.644 63 G HA2 0.941 4.902 3.960 0.001 0.000 0.307 63 G HA3 0.941 4.902 3.960 0.001 0.000 0.307 63 G C -0.259 174.658 174.900 0.028 0.000 1.250 63 G CA -0.332 44.705 45.100 -0.106 0.000 0.996 63 G HN 1.978 nan 8.290 nan 0.000 0.489 64 S N -2.120 113.643 115.700 0.106 0.000 2.928 64 S HA 0.832 5.303 4.470 0.001 0.000 0.297 64 S C 0.231 174.945 174.600 0.190 0.000 1.251 64 S CA 0.498 58.796 58.200 0.164 0.000 1.189 64 S CB 0.633 63.873 63.200 0.067 0.000 1.392 64 S HN 2.729 nan 8.310 nan 0.000 0.485 65 G N 0.085 108.904 108.800 0.032 0.000 2.409 65 G HA2 0.466 4.427 3.960 0.001 0.000 0.421 65 G HA3 0.466 4.427 3.960 0.001 0.000 0.421 65 G C -0.139 174.490 174.900 -0.452 0.000 1.259 65 G CA 0.408 45.393 45.100 -0.192 0.000 1.011 65 G HN 2.600 nan 8.290 nan 0.000 0.497 66 S N -3.227 111.977 115.700 -0.827 0.000 2.872 66 S HA 0.778 5.249 4.470 0.001 0.000 0.289 66 S C 1.924 176.152 174.600 -0.621 0.000 1.245 66 S CA 0.825 58.482 58.200 -0.906 0.000 1.270 66 S CB 0.434 63.433 63.200 -0.336 0.000 1.344 66 S HN 3.073 nan 8.310 nan 0.000 0.438 67 G N 1.036 109.671 108.800 -0.276 0.000 2.698 67 G HA2 -0.381 3.580 3.960 0.001 0.000 0.337 67 G HA3 -0.381 3.580 3.960 0.001 0.000 0.337 67 G C 0.950 175.802 174.900 -0.081 0.000 1.196 67 G CA 1.955 46.974 45.100 -0.135 0.000 0.965 67 G HN 1.826 nan 8.290 nan 0.000 0.550 68 T N -0.226 114.278 114.554 -0.084 0.000 3.023 68 T HA 0.528 4.878 4.350 0.001 0.000 0.253 68 T C 0.512 175.228 174.700 0.028 0.000 1.038 68 T CA 1.487 63.590 62.100 0.005 0.000 0.962 68 T CB -0.206 68.667 68.868 0.008 0.000 1.018 68 T HN 0.821 nan 8.240 nan 0.000 0.521 69 S N 0.624 116.253 115.700 -0.119 0.000 2.647 69 S HA 0.707 5.178 4.470 0.001 0.000 0.300 69 S C -1.762 172.729 174.600 -0.182 0.000 1.129 69 S CA -0.592 57.584 58.200 -0.040 0.000 1.029 69 S CB 0.459 63.638 63.200 -0.034 0.000 1.007 69 S HN 0.289 nan 8.310 nan 0.000 0.484 70 Y N 1.363 121.728 120.300 0.108 0.000 2.659 70 Y HA 0.763 5.314 4.550 0.001 0.000 0.333 70 Y C 0.276 176.336 175.900 0.267 0.000 1.064 70 Y CA -0.757 57.453 58.100 0.182 0.000 1.141 70 Y CB 2.180 40.788 38.460 0.246 0.000 1.316 70 Y HN 0.662 nan 8.280 nan 0.000 0.509 71 S N 0.806 116.777 115.700 0.451 0.000 2.563 71 S HA 0.469 4.939 4.470 0.001 0.000 0.279 71 S C -1.729 172.817 174.600 -0.089 0.000 1.155 71 S CA -0.811 57.514 58.200 0.208 0.000 0.928 71 S CB 1.147 64.401 63.200 0.089 0.000 1.107 71 S HN 0.725 nan 8.310 nan 0.000 0.462 72 L N 2.074 122.969 121.223 -0.548 0.000 2.334 72 L HA 0.800 5.141 4.340 0.001 0.000 0.277 72 L C -0.854 175.794 176.870 -0.372 0.000 1.075 72 L CA 0.276 54.662 54.840 -0.758 0.000 0.804 72 L CB 1.541 42.766 42.059 -1.390 0.000 1.174 72 L HN 0.869 nan 8.230 nan 0.000 0.438 73 T N 5.633 120.035 114.554 -0.253 0.000 2.937 73 T HA 0.484 4.834 4.350 0.001 0.000 0.297 73 T C -0.410 174.119 174.700 -0.284 0.000 0.991 73 T CA -0.301 61.670 62.100 -0.215 0.000 0.990 73 T CB 0.997 69.774 68.868 -0.153 0.000 0.991 73 T HN 0.387 nan 8.240 nan 0.000 0.440 74 I N 3.161 123.495 120.570 -0.394 0.000 2.371 74 I HA 0.343 4.514 4.170 0.001 0.000 0.290 74 I C 0.391 176.298 176.117 -0.350 0.000 1.028 74 I CA -0.666 60.269 61.300 -0.608 0.000 1.345 74 I CB 0.557 38.162 38.000 -0.659 0.000 1.407 74 I HN 0.404 nan 8.210 nan 0.000 0.501 75 N N 4.267 122.778 118.700 -0.315 0.000 2.678 75 N HA 0.185 4.926 4.740 0.001 0.000 0.231 75 N C -0.814 174.604 175.510 -0.153 0.000 1.038 75 N CA 0.189 53.126 53.050 -0.188 0.000 0.932 75 N CB 0.380 38.783 38.487 -0.139 0.000 1.176 75 N HN 0.629 nan 8.380 nan 0.000 0.511 76 T N 1.938 116.414 114.554 -0.131 0.000 2.779 76 T HA -0.215 4.136 4.350 0.001 0.000 0.479 76 T C 0.104 174.732 174.700 -0.120 0.000 0.792 76 T CA 0.254 62.293 62.100 -0.101 0.000 2.536 76 T CB -0.887 67.939 68.868 -0.068 0.000 1.697 76 T HN 0.526 nan 8.240 nan 0.000 0.590 77 M N 2.698 122.228 119.600 -0.118 0.000 2.113 77 M HA 0.264 4.745 4.480 0.001 0.000 0.288 77 M C 0.673 176.952 176.300 -0.035 0.000 1.225 77 M CA 0.649 55.889 55.300 -0.099 0.000 1.148 77 M CB 0.371 32.927 32.600 -0.073 0.000 1.388 77 M HN 0.608 nan 8.290 nan 0.000 0.469 78 E N 0.164 120.371 120.200 0.012 0.000 2.390 78 E HA 0.415 4.766 4.350 0.001 0.000 0.242 78 E C 0.297 176.924 176.600 0.046 0.000 0.907 78 E CA -0.204 56.215 56.400 0.031 0.000 0.884 78 E CB 0.348 30.079 29.700 0.052 0.000 1.788 78 E HN 0.717 nan 8.360 nan 0.000 0.427 79 A N 0.924 123.771 122.820 0.045 0.000 1.824 79 A HA -0.208 4.113 4.320 0.001 0.000 0.215 79 A C 1.676 179.299 177.584 0.065 0.000 1.209 79 A CA 2.191 54.252 52.037 0.040 0.000 0.614 79 A CB -1.104 17.914 19.000 0.030 0.000 0.852 79 A HN 0.628 nan 8.150 nan 0.000 0.447 80 E N 0.236 120.488 120.200 0.087 0.000 2.510 80 E HA -0.127 4.224 4.350 0.001 0.000 0.202 80 E C 0.057 176.746 176.600 0.148 0.000 1.072 80 E CA 1.063 57.527 56.400 0.105 0.000 0.883 80 E CB -0.290 29.486 29.700 0.126 0.000 0.818 80 E HN 0.493 nan 8.360 nan 0.000 0.548 81 D N 0.852 121.364 120.400 0.187 0.000 2.339 81 D HA 0.132 4.773 4.640 0.001 0.000 0.217 81 D C -0.015 176.442 176.300 0.261 0.000 1.050 81 D CA 0.182 54.362 54.000 0.301 0.000 0.856 81 D CB 0.214 41.199 40.800 0.309 0.000 0.922 81 D HN 0.276 nan 8.370 nan 0.000 0.518 82 A N 0.567 123.473 122.820 0.142 0.000 2.409 82 A HA 0.640 4.961 4.320 0.001 0.000 0.267 82 A C 0.398 177.995 177.584 0.020 0.000 1.127 82 A CA 0.216 52.316 52.037 0.105 0.000 0.795 82 A CB 0.299 19.339 19.000 0.067 0.000 1.061 82 A HN 0.194 nan 8.150 nan 0.000 0.502 83 A N 1.998 124.806 122.820 -0.021 0.000 2.809 83 A HA 0.830 5.151 4.320 0.001 0.000 0.310 83 A C -0.424 177.004 177.584 -0.261 0.000 1.138 83 A CA -0.245 51.639 52.037 -0.255 0.000 0.610 83 A CB 0.345 18.958 19.000 -0.644 0.000 1.432 83 A HN 1.011 nan 8.150 nan 0.000 0.597 84 T N 0.619 114.908 114.554 -0.442 0.000 2.848 84 T HA 0.640 4.991 4.350 0.001 0.000 0.285 84 T C -1.743 172.591 174.700 -0.610 0.000 0.995 84 T CA 0.066 61.930 62.100 -0.393 0.000 0.970 84 T CB 0.758 69.432 68.868 -0.324 0.000 0.976 84 T HN 0.386 nan 8.240 nan 0.000 0.441 85 Y N 1.598 121.781 120.300 -0.194 0.000 2.328 85 Y HA 0.534 5.085 4.550 0.001 0.000 0.337 85 Y C -0.522 175.380 175.900 0.003 0.000 0.966 85 Y CA -1.085 57.025 58.100 0.017 0.000 1.136 85 Y CB 0.991 39.563 38.460 0.185 0.000 1.170 85 Y HN 0.603 nan 8.280 nan 0.000 0.470 86 Y N 2.165 122.726 120.300 0.436 0.000 2.352 86 Y HA 0.491 5.042 4.550 0.002 0.000 0.339 86 Y C 0.198 176.260 175.900 0.271 0.000 0.992 86 Y CA -1.252 57.054 58.100 0.342 0.000 1.100 86 Y CB 1.230 39.881 38.460 0.318 0.000 1.192 86 Y HN 0.712 nan 8.280 nan 0.000 0.458 87 c N 2.731 121.351 118.600 0.034 0.000 2.365 87 c HA 0.706 5.277 4.570 0.001 0.000 0.351 87 c C -0.432 173.553 174.090 -0.175 0.000 1.240 87 c CA -0.638 55.373 56.329 -0.530 0.000 2.062 87 c CB 0.942 42.716 42.510 -1.227 0.000 2.387 87 c HN 0.848 nan 8.230 nan 0.000 0.537 88 Q N 1.976 121.629 119.800 -0.246 0.000 2.397 88 Q HA 0.623 4.964 4.340 0.001 0.000 0.275 88 Q C -1.544 174.251 176.000 -0.341 0.000 1.090 88 Q CA -0.082 55.498 55.803 -0.372 0.000 0.809 88 Q CB 2.480 31.049 28.738 -0.282 0.000 1.362 88 Q HN 1.007 nan 8.270 nan 0.000 0.431 89 Q N 1.545 121.134 119.800 -0.352 0.000 2.389 89 Q HA 0.462 4.802 4.340 0.001 0.000 0.277 89 Q C -1.447 174.494 176.000 -0.097 0.000 1.082 89 Q CA -0.625 55.031 55.803 -0.245 0.000 0.810 89 Q CB 1.456 30.050 28.738 -0.240 0.000 1.374 89 Q HN 0.710 nan 8.270 nan 0.000 0.422 90 W N 2.733 123.960 121.300 -0.121 0.000 1.641 90 W HA 0.266 4.926 4.660 -0.001 0.000 0.294 90 W C 0.300 176.823 176.519 0.008 0.000 0.886 90 W CA -0.046 57.282 57.345 -0.029 0.000 2.194 90 W CB 0.831 30.316 29.460 0.042 0.000 1.139 90 W HN 0.961 nan 8.180 nan 0.000 0.502 91 S N 0.146 115.975 115.700 0.216 0.000 2.428 91 S HA 0.000 4.471 4.470 0.001 0.000 0.230 91 S C 0.702 175.413 174.600 0.185 0.000 1.014 91 S CA 1.175 59.478 58.200 0.171 0.000 0.957 91 S CB -0.093 63.171 63.200 0.106 0.000 0.784 91 S HN 0.118 nan 8.310 nan 0.000 0.499 92 S N 0.145 115.957 115.700 0.188 0.000 2.619 92 S HA 0.492 4.962 4.470 0.001 0.000 0.280 92 S C -0.974 173.740 174.600 0.190 0.000 1.150 92 S CA -0.829 57.480 58.200 0.181 0.000 0.978 92 S CB 0.903 64.164 63.200 0.103 0.000 1.041 92 S HN 0.404 nan 8.310 nan 0.000 0.485 93 H N 3.611 122.769 119.070 0.148 0.000 2.871 93 H HA 0.424 4.980 4.556 0.001 0.000 0.355 93 H C -1.944 173.391 175.328 0.011 0.000 1.092 93 H CA -0.082 56.029 56.048 0.105 0.000 1.420 93 H CB 0.592 30.453 29.762 0.165 0.000 1.400 93 H HN 0.525 nan 8.280 nan 0.000 0.604 94 P HA 0.089 nan 4.420 nan 0.000 0.276 94 P C -0.938 176.040 177.300 -0.537 0.000 1.244 94 P CA -0.796 61.855 63.100 -0.747 0.000 0.801 94 P CB 0.970 32.316 31.700 -0.591 0.000 1.006 95 Q N 1.043 120.341 119.800 -0.836 0.000 2.317 95 Q HA 0.466 4.807 4.340 0.001 0.000 0.229 95 Q C -0.361 175.304 176.000 -0.558 0.000 0.984 95 Q CA -0.116 55.213 55.803 -0.791 0.000 0.911 95 Q CB 0.119 28.014 28.738 -1.404 0.000 1.217 95 Q HN 0.607 nan 8.270 nan 0.000 0.501 96 T N -2.205 112.055 114.554 -0.489 0.000 2.816 96 T HA 0.775 5.126 4.350 0.001 0.000 0.299 96 T C -0.895 173.529 174.700 -0.460 0.000 1.230 96 T CA -0.661 61.248 62.100 -0.318 0.000 1.007 96 T CB 0.870 69.630 68.868 -0.181 0.000 1.289 96 T HN 0.422 nan 8.240 nan 0.000 0.508 97 F N -0.565 119.306 119.950 -0.132 0.000 2.620 97 F HA 0.745 5.273 4.527 0.000 0.000 0.320 97 F C 1.003 176.786 175.800 -0.029 0.000 1.069 97 F CA -0.565 57.382 58.000 -0.088 0.000 0.953 97 F CB 2.099 41.009 39.000 -0.149 0.000 1.322 97 F HN 1.059 nan 8.300 nan 0.000 0.479 98 G N -0.189 108.771 108.800 0.266 0.000 2.580 98 G HA2 0.397 4.357 3.960 0.001 0.000 0.278 98 G HA3 0.397 4.357 3.960 0.001 0.000 0.278 98 G C 0.946 176.002 174.900 0.260 0.000 1.212 98 G CA -0.235 44.986 45.100 0.202 0.000 0.939 98 G HN 0.953 nan 8.290 nan 0.000 0.513 99 G N -1.159 107.746 108.800 0.175 0.000 2.535 99 G HA2 0.410 4.371 3.960 0.001 0.000 0.218 99 G HA3 0.410 4.371 3.960 0.001 0.000 0.218 99 G C 1.087 176.109 174.900 0.204 0.000 1.122 99 G CA 1.064 46.260 45.100 0.160 0.000 0.769 99 G HN 2.023 nan 8.290 nan 0.000 0.549 100 G N -2.008 106.913 108.800 0.200 0.000 2.716 100 G HA2 0.097 4.058 3.960 0.001 0.000 0.686 100 G HA3 0.097 4.058 3.960 0.001 0.000 0.686 100 G C -0.485 174.380 174.900 -0.059 0.000 1.337 100 G CA -0.297 44.706 45.100 -0.162 0.000 0.829 100 G HN 0.666 nan 8.290 nan 0.000 0.599 101 T N 2.082 116.594 114.554 -0.070 0.000 2.809 101 T HA 0.504 4.855 4.350 0.001 0.000 0.284 101 T C 0.227 174.952 174.700 0.042 0.000 0.992 101 T CA -0.598 61.534 62.100 0.053 0.000 0.957 101 T CB 1.590 70.556 68.868 0.164 0.000 0.942 101 T HN 0.639 nan 8.240 nan 0.000 0.439 102 K N 3.450 123.871 120.400 0.036 0.000 2.263 102 K HA 0.374 4.695 4.320 0.001 0.000 0.282 102 K C -0.860 175.795 176.600 0.093 0.000 1.089 102 K CA -0.687 55.623 56.287 0.037 0.000 0.907 102 K CB 0.317 32.828 32.500 0.017 0.000 1.148 102 K HN 0.321 nan 8.250 nan 0.000 0.470 103 L N 5.010 126.318 121.223 0.142 0.000 2.270 103 L HA 0.219 4.560 4.340 0.001 0.000 0.286 103 L C -0.830 176.123 176.870 0.139 0.000 1.059 103 L CA 0.199 55.139 54.840 0.167 0.000 0.839 103 L CB 0.773 43.000 42.059 0.279 0.000 1.221 103 L HN 0.534 nan 8.230 nan 0.000 0.431 104 E N 4.591 124.870 120.200 0.131 0.000 2.133 104 E HA 0.277 4.627 4.350 0.001 0.000 0.274 104 E C -0.525 176.164 176.600 0.148 0.000 0.930 104 E CA -1.063 55.428 56.400 0.152 0.000 0.770 104 E CB 1.669 31.493 29.700 0.206 0.000 1.104 104 E HN 0.360 nan 8.360 nan 0.000 0.403 105 I N 3.456 124.094 120.570 0.113 0.000 2.828 105 I HA -0.118 4.053 4.170 0.001 0.000 0.292 105 I C -0.025 176.142 176.117 0.083 0.000 1.206 105 I CA 0.671 62.014 61.300 0.071 0.000 1.420 105 I CB -0.249 37.765 38.000 0.024 0.000 1.368 105 I HN 0.452 nan 8.210 nan 0.000 0.556 106 L N 8.985 130.234 121.223 0.043 0.000 2.312 106 L HA 0.672 5.013 4.340 0.001 0.000 0.281 106 L C 0.183 176.923 176.870 -0.217 0.000 1.070 106 L CA -0.279 54.550 54.840 -0.019 0.000 0.805 106 L CB 0.313 42.417 42.059 0.074 0.000 1.174 106 L HN 0.834 nan 8.230 nan 0.000 0.434 107 R N 3.866 124.038 120.500 -0.548 0.000 2.929 107 R HA 0.851 5.191 4.340 0.001 0.000 0.259 107 R C -0.963 175.064 176.300 -0.456 0.000 1.141 107 R CA -0.544 55.276 56.100 -0.466 0.000 0.991 107 R CB 0.373 30.415 30.300 -0.430 0.000 1.287 107 R HN 0.600 nan 8.270 nan 0.000 0.450 108 A N 0.896 123.558 122.820 -0.264 0.000 2.507 108 A HA 0.176 4.496 4.320 0.001 0.000 0.235 108 A C -0.611 176.935 177.584 -0.063 0.000 1.070 108 A CA 0.125 52.087 52.037 -0.126 0.000 0.768 108 A CB -0.336 18.627 19.000 -0.062 0.000 1.011 108 A HN 0.626 nan 8.150 nan 0.000 0.502 109 D N -0.430 120.016 120.400 0.077 0.000 2.371 109 D HA 0.587 5.228 4.640 0.001 0.000 0.242 109 D C 0.217 176.640 176.300 0.206 0.000 1.218 109 D CA 1.420 55.551 54.000 0.219 0.000 0.945 109 D CB 0.848 41.769 40.800 0.200 0.000 1.137 109 D HN 0.892 nan 8.370 nan 0.000 0.464 110 A N -0.400 122.601 122.820 0.302 0.000 2.604 110 A HA 0.701 5.021 4.320 0.001 0.000 0.295 110 A C -1.377 176.382 177.584 0.291 0.000 1.067 110 A CA -0.547 51.635 52.037 0.243 0.000 0.683 110 A CB 1.167 20.285 19.000 0.197 0.000 1.281 110 A HN 0.541 nan 8.150 nan 0.000 0.407 111 A N 1.908 124.845 122.820 0.194 0.000 2.331 111 A HA 0.755 5.075 4.320 0.001 0.000 0.283 111 A C -2.575 175.080 177.584 0.118 0.000 1.142 111 A CA -1.550 50.583 52.037 0.160 0.000 0.812 111 A CB -0.357 18.709 19.000 0.110 0.000 1.074 111 A HN 0.492 nan 8.150 nan 0.000 0.497 112 P HA 0.089 nan 4.420 nan 0.000 0.265 112 P C -0.185 177.143 177.300 0.046 0.000 1.187 112 P CA 0.601 63.694 63.100 -0.011 0.000 0.766 112 P CB 0.396 31.979 31.700 -0.195 0.000 0.820 113 T N 2.161 116.765 114.554 0.084 0.000 3.375 113 T HA 0.228 4.578 4.350 0.001 0.000 0.363 113 T C 0.105 174.856 174.700 0.084 0.000 1.837 113 T CA -0.402 61.744 62.100 0.077 0.000 1.445 113 T CB -0.330 68.589 68.868 0.085 0.000 1.089 113 T HN 0.030 nan 8.240 nan 0.000 0.722 114 V N 3.063 123.003 119.914 0.043 0.000 2.485 114 V HA 0.220 4.341 4.120 0.001 0.000 0.287 114 V C 0.449 176.576 176.094 0.054 0.000 1.022 114 V CA -0.069 62.250 62.300 0.031 0.000 1.067 114 V CB 0.374 32.175 31.823 -0.037 0.000 0.967 114 V HN 0.764 nan 8.190 nan 0.000 0.479 115 S N 6.318 122.089 115.700 0.118 0.000 2.707 115 S HA 0.510 4.981 4.470 0.001 0.000 0.312 115 S C -0.410 174.224 174.600 0.056 0.000 1.116 115 S CA -0.499 57.755 58.200 0.089 0.000 1.078 115 S CB 1.559 64.927 63.200 0.280 0.000 0.997 115 S HN 0.590 nan 8.310 nan 0.000 0.477 116 I N 3.105 123.624 120.570 -0.084 0.000 2.581 116 I HA 0.512 4.683 4.170 0.001 0.000 0.288 116 I C -1.501 174.470 176.117 -0.242 0.000 1.047 116 I CA -0.721 60.569 61.300 -0.015 0.000 1.374 116 I CB 0.527 38.575 38.000 0.081 0.000 1.423 116 I HN 0.548 nan 8.210 nan 0.000 0.549 117 F N 6.885 126.738 119.950 -0.161 0.000 2.539 117 F HA 0.478 5.006 4.527 0.001 0.000 0.318 117 F C -2.223 173.298 175.800 -0.464 0.000 1.135 117 F CA -2.121 55.702 58.000 -0.295 0.000 0.915 117 F CB 1.624 40.467 39.000 -0.262 0.000 1.176 117 F HN 0.303 nan 8.300 nan 0.000 0.440 118 P HA 0.235 nan 4.420 nan 0.000 0.275 118 P C -2.615 174.484 177.300 -0.335 0.000 1.228 118 P CA -1.426 61.171 63.100 -0.839 0.000 0.786 118 P CB 0.105 31.272 31.700 -0.889 0.000 0.927 119 P HA -0.008 nan 4.420 nan 0.000 0.264 119 P C 0.377 177.581 177.300 -0.161 0.000 1.193 119 P CA 0.380 63.306 63.100 -0.289 0.000 0.763 119 P CB 0.156 31.567 31.700 -0.481 0.000 0.810 120 S N 2.174 117.804 115.700 -0.117 0.000 2.537 120 S HA -0.047 4.424 4.470 0.001 0.000 0.280 120 S C 1.584 176.157 174.600 -0.044 0.000 1.335 120 S CA 0.563 58.725 58.200 -0.064 0.000 1.025 120 S CB 0.059 63.226 63.200 -0.055 0.000 0.836 120 S HN 0.580 nan 8.310 nan 0.000 0.523 121 S N 1.737 117.428 115.700 -0.015 0.000 2.486 121 S HA 0.092 4.562 4.470 0.001 0.000 0.220 121 S C 1.371 175.970 174.600 -0.001 0.000 1.011 121 S CA 0.549 58.752 58.200 0.004 0.000 0.921 121 S CB -0.378 62.834 63.200 0.021 0.000 0.785 121 S HN 0.745 nan 8.310 nan 0.000 0.517 122 E N 1.855 122.049 120.200 -0.010 0.000 2.058 122 E HA -0.174 4.177 4.350 0.001 0.000 0.194 122 E C 2.122 178.710 176.600 -0.020 0.000 0.997 122 E CA 1.533 57.926 56.400 -0.013 0.000 0.801 122 E CB -0.334 29.357 29.700 -0.016 0.000 0.746 122 E HN 0.709 nan 8.360 nan 0.000 0.450 123 Q N -0.274 119.505 119.800 -0.035 0.000 2.364 123 Q HA -0.107 4.234 4.340 0.001 0.000 0.207 123 Q C 1.732 177.709 176.000 -0.038 0.000 0.970 123 Q CA 0.669 56.443 55.803 -0.048 0.000 0.888 123 Q CB 0.111 28.800 28.738 -0.081 0.000 0.951 123 Q HN 0.320 nan 8.270 nan 0.000 0.469 124 L N -0.688 120.523 121.223 -0.020 0.000 2.202 124 L HA 0.016 4.357 4.340 0.001 0.000 0.205 124 L C 1.136 178.015 176.870 0.016 0.000 1.083 124 L CA 0.574 55.417 54.840 0.006 0.000 0.790 124 L CB 0.232 42.312 42.059 0.036 0.000 0.942 124 L HN 0.010 nan 8.230 nan 0.000 0.452 125 T N -0.798 113.762 114.554 0.011 0.000 4.210 125 T HA 0.084 4.435 4.350 0.001 0.000 0.229 125 T C 0.818 175.520 174.700 0.003 0.000 0.813 125 T CA 0.300 62.407 62.100 0.010 0.000 0.888 125 T CB -0.138 68.735 68.868 0.009 0.000 1.327 125 T HN 0.162 nan 8.240 nan 0.000 0.739 126 S N -0.428 115.273 115.700 0.002 0.000 2.342 126 S HA 0.345 4.815 4.470 0.001 0.000 0.229 126 S C 1.603 176.201 174.600 -0.004 0.000 0.900 126 S CA -0.050 58.147 58.200 -0.005 0.000 1.610 126 S CB 0.150 63.341 63.200 -0.014 0.000 1.250 126 S HN 0.751 nan 8.310 nan 0.000 0.610 127 G N 1.339 110.142 108.800 0.003 0.000 2.179 127 G HA2 -0.177 3.784 3.960 0.001 0.000 0.260 127 G HA3 -0.177 3.784 3.960 0.001 0.000 0.260 127 G C 0.311 175.209 174.900 -0.003 0.000 0.977 127 G CA 0.175 45.281 45.100 0.010 0.000 0.641 127 G HN 1.004 nan 8.290 nan 0.000 0.533 128 G N -0.513 108.270 108.800 -0.028 0.000 2.389 128 G HA2 0.817 4.777 3.960 0.001 0.000 0.317 128 G HA3 0.817 4.777 3.960 0.001 0.000 0.317 128 G C -0.275 174.562 174.900 -0.104 0.000 1.137 128 G CA 0.200 45.265 45.100 -0.058 0.000 0.870 128 G HN 1.625 nan 8.290 nan 0.000 0.496 129 A N 1.110 123.833 122.820 -0.161 0.000 2.414 129 A HA 0.708 5.029 4.320 0.001 0.000 0.286 129 A C -0.306 177.072 177.584 -0.344 0.000 1.073 129 A CA -0.534 51.314 52.037 -0.314 0.000 0.727 129 A CB 1.352 20.062 19.000 -0.483 0.000 1.215 129 A HN 0.753 nan 8.150 nan 0.000 0.430 130 S N 1.172 116.674 115.700 -0.329 0.000 2.498 130 S HA 0.533 5.004 4.470 0.001 0.000 0.317 130 S C -0.362 174.037 174.600 -0.336 0.000 1.090 130 S CA -0.543 57.469 58.200 -0.312 0.000 1.089 130 S CB 1.519 64.588 63.200 -0.217 0.000 0.997 130 S HN 0.623 nan 8.310 nan 0.000 0.470 131 V N 4.452 124.135 119.914 -0.387 0.000 2.333 131 V HA 0.286 4.407 4.120 0.001 0.000 0.274 131 V C 0.194 176.225 176.094 -0.104 0.000 1.028 131 V CA -0.603 61.553 62.300 -0.240 0.000 0.851 131 V CB 0.898 32.592 31.823 -0.214 0.000 1.000 131 V HN 0.728 nan 8.190 nan 0.000 0.456 132 V N 3.344 123.237 119.914 -0.035 0.000 2.953 132 V HA 0.383 4.503 4.120 0.001 0.000 0.304 132 V C 0.276 176.417 176.094 0.078 0.000 1.073 132 V CA -0.417 61.840 62.300 -0.072 0.000 1.064 132 V CB 1.589 33.163 31.823 -0.415 0.000 1.047 132 V HN 0.946 nan 8.190 nan 0.000 0.478 133 c N 4.093 122.664 118.600 -0.049 0.000 3.102 133 c HA 0.485 5.055 4.570 0.001 0.000 0.363 133 c C -0.479 173.539 174.090 -0.121 0.000 1.048 133 c CA -0.948 55.336 56.329 -0.074 0.000 1.330 133 c CB -0.931 41.522 42.510 -0.096 0.000 1.771 133 c HN 0.630 nan 8.230 nan 0.000 0.526 134 F N 4.625 124.634 119.950 0.098 0.000 2.506 134 F HA 0.469 4.997 4.527 0.001 0.000 0.351 134 F C 0.745 176.556 175.800 0.017 0.000 1.136 134 F CA -0.314 57.709 58.000 0.039 0.000 1.298 134 F CB 0.476 39.508 39.000 0.054 0.000 1.145 134 F HN 0.341 nan 8.300 nan 0.000 0.593 135 L N 3.093 124.443 121.223 0.211 0.000 2.481 135 L HA 0.387 4.728 4.340 0.001 0.000 0.255 135 L C -0.636 176.381 176.870 0.245 0.000 1.192 135 L CA -0.412 54.486 54.840 0.096 0.000 0.924 135 L CB 0.324 42.314 42.059 -0.115 0.000 1.179 135 L HN 0.580 nan 8.230 nan 0.000 0.491 136 N N 2.255 121.090 118.700 0.225 0.000 2.495 136 N HA 0.274 5.015 4.740 0.001 0.000 0.280 136 N C -0.316 175.327 175.510 0.221 0.000 1.168 136 N CA -0.741 52.430 53.050 0.202 0.000 0.978 136 N CB 0.751 39.292 38.487 0.090 0.000 1.191 136 N HN 0.526 nan 8.380 nan 0.000 0.497 137 N N 1.063 119.795 118.700 0.052 0.000 2.614 137 N HA -0.202 4.539 4.740 0.001 0.000 0.276 137 N C -1.278 174.272 175.510 0.068 0.000 1.119 137 N CA 0.739 53.771 53.050 -0.031 0.000 0.742 137 N CB -1.286 37.203 38.487 0.004 0.000 0.900 137 N HN 0.372 nan 8.380 nan 0.000 0.549 138 F N -0.916 119.039 119.950 0.008 0.000 2.598 138 F HA 0.821 5.349 4.527 0.001 0.000 0.327 138 F C -0.526 175.379 175.800 0.176 0.000 1.057 138 F CA -1.365 56.639 58.000 0.006 0.000 0.957 138 F CB 1.214 40.047 39.000 -0.278 0.000 1.278 138 F HN 0.046 nan 8.300 nan 0.000 0.484 139 Y N 2.270 122.774 120.300 0.340 0.000 2.482 139 Y HA 0.513 5.064 4.550 0.001 0.000 0.334 139 Y C -2.801 173.386 175.900 0.478 0.000 1.091 139 Y CA -2.352 55.958 58.100 0.351 0.000 1.027 139 Y CB 2.470 41.023 38.460 0.154 0.000 1.306 139 Y HN 0.475 nan 8.280 nan 0.000 0.446 140 P HA 0.136 nan 4.420 nan 0.000 0.302 140 P C -0.390 177.023 177.300 0.189 0.000 1.301 140 P CA 0.067 62.964 63.100 -0.339 0.000 0.745 140 P CB 1.025 32.626 31.700 -0.166 0.000 1.331 141 K N -1.312 119.088 120.400 -0.001 0.000 2.296 141 K HA 0.032 4.353 4.320 0.001 0.000 0.200 141 K C -0.240 176.586 176.600 0.375 0.000 1.048 141 K CA 0.843 57.153 56.287 0.039 0.000 0.966 141 K CB -0.750 31.227 32.500 -0.871 0.000 0.754 141 K HN 0.141 nan 8.250 nan 0.000 0.466 142 D N 1.408 121.953 120.400 0.242 0.000 2.342 142 D HA 0.208 4.849 4.640 0.001 0.000 0.260 142 D C -0.889 175.586 176.300 0.292 0.000 1.278 142 D CA 0.147 54.281 54.000 0.223 0.000 0.910 142 D CB 0.688 41.549 40.800 0.101 0.000 1.079 142 D HN 0.203 nan 8.370 nan 0.000 0.496 143 I N 1.998 122.728 120.570 0.268 0.000 3.002 143 I HA 0.436 4.607 4.170 0.001 0.000 0.310 143 I C -1.061 175.123 176.117 0.112 0.000 1.087 143 I CA -0.626 60.710 61.300 0.060 0.000 1.017 143 I CB 1.596 39.365 38.000 -0.385 0.000 1.226 143 I HN 0.210 nan 8.210 nan 0.000 0.443 144 N N 3.337 122.046 118.700 0.015 0.000 2.264 144 N HA 0.599 5.339 4.740 0.001 0.000 0.288 144 N C -1.875 173.609 175.510 -0.044 0.000 1.094 144 N CA -0.462 52.610 53.050 0.037 0.000 0.817 144 N CB 2.894 41.407 38.487 0.042 0.000 1.604 144 N HN 0.383 nan 8.380 nan 0.000 0.473 145 V N 0.241 120.137 119.914 -0.030 0.000 2.962 145 V HA 0.644 4.764 4.120 0.001 0.000 0.313 145 V C -1.342 174.723 176.094 -0.048 0.000 1.099 145 V CA -0.495 61.745 62.300 -0.101 0.000 0.971 145 V CB 2.322 34.031 31.823 -0.192 0.000 1.028 145 V HN 0.630 nan 8.190 nan 0.000 0.430 146 K N 4.594 124.925 120.400 -0.114 0.000 2.565 146 K HA 0.368 4.689 4.320 0.001 0.000 0.249 146 K C -1.685 174.864 176.600 -0.085 0.000 0.958 146 K CA -0.482 55.788 56.287 -0.028 0.000 0.806 146 K CB 1.542 34.032 32.500 -0.016 0.000 1.194 146 K HN 0.820 nan 8.250 nan 0.000 0.434 147 W N 2.438 123.748 121.300 0.017 0.000 2.166 147 W HA 0.392 5.052 4.660 0.001 0.000 0.364 147 W C -0.022 176.514 176.519 0.028 0.000 1.344 147 W CA -0.124 57.240 57.345 0.032 0.000 1.471 147 W CB 0.889 30.373 29.460 0.040 0.000 1.220 147 W HN 0.317 nan 8.180 nan 0.000 0.666 148 K N 1.475 122.105 120.400 0.385 0.000 2.587 148 K HA 0.288 4.608 4.320 0.001 0.000 0.256 148 K C -1.706 174.995 176.600 0.169 0.000 0.974 148 K CA -0.621 55.781 56.287 0.191 0.000 0.855 148 K CB 1.313 33.861 32.500 0.080 0.000 1.292 148 K HN 0.206 nan 8.250 nan 0.000 0.444 149 I N 3.540 124.123 120.570 0.021 0.000 2.307 149 I HA 0.157 4.328 4.170 0.001 0.000 0.289 149 I C -0.391 175.572 176.117 -0.257 0.000 1.021 149 I CA -0.215 60.936 61.300 -0.248 0.000 1.224 149 I CB 1.122 38.882 38.000 -0.400 0.000 1.376 149 I HN 0.573 nan 8.210 nan 0.000 0.470 150 D N 5.947 126.174 120.400 -0.287 0.000 2.803 150 D HA -0.199 4.442 4.640 0.001 0.000 0.233 150 D C 1.333 177.584 176.300 -0.082 0.000 1.182 150 D CA 1.325 55.230 54.000 -0.158 0.000 0.726 150 D CB -0.757 39.999 40.800 -0.073 0.000 0.987 150 D HN 1.116 nan 8.370 nan 0.000 0.412 151 G N -0.203 108.555 108.800 -0.071 0.000 2.413 151 G HA2 -0.409 3.552 3.960 0.001 0.000 0.259 151 G HA3 -0.409 3.552 3.960 0.001 0.000 0.259 151 G C 0.617 175.506 174.900 -0.018 0.000 1.003 151 G CA 0.875 45.954 45.100 -0.036 0.000 0.629 151 G HN 0.708 nan 8.290 nan 0.000 0.548 152 S N 0.892 116.577 115.700 -0.024 0.000 2.531 152 S HA 0.415 4.885 4.470 0.001 0.000 0.279 152 S C 0.384 174.990 174.600 0.010 0.000 1.305 152 S CA 0.018 58.213 58.200 -0.008 0.000 1.058 152 S CB 0.982 64.175 63.200 -0.011 0.000 0.899 152 S HN 0.536 nan 8.310 nan 0.000 0.493 153 E N 2.651 122.867 120.200 0.027 0.000 2.338 153 E HA 0.290 4.641 4.350 0.001 0.000 0.272 153 E C -0.036 176.605 176.600 0.068 0.000 1.029 153 E CA -0.438 55.995 56.400 0.055 0.000 0.872 153 E CB 0.578 30.304 29.700 0.044 0.000 1.015 153 E HN 0.398 nan 8.360 nan 0.000 0.417 154 R N 2.245 122.815 120.500 0.117 0.000 2.919 154 R HA 0.259 4.599 4.340 0.001 0.000 0.260 154 R C -0.281 176.094 176.300 0.125 0.000 1.067 154 R CA -0.268 55.897 56.100 0.108 0.000 1.003 154 R CB 1.311 31.675 30.300 0.106 0.000 1.192 154 R HN 0.665 nan 8.270 nan 0.000 0.488 155 Q N -0.153 119.691 119.800 0.074 0.000 1.793 155 Q HA 0.247 4.588 4.340 0.001 0.000 0.186 155 Q C -1.153 174.864 176.000 0.029 0.000 0.714 155 Q CA -0.015 55.830 55.803 0.070 0.000 0.808 155 Q CB 0.637 29.412 28.738 0.062 0.000 1.211 155 Q HN 0.677 nan 8.270 nan 0.000 0.402 156 N N -0.463 118.233 118.700 -0.005 0.000 2.518 156 N HA 0.568 5.309 4.740 0.001 0.000 0.254 156 N C 0.052 175.521 175.510 -0.068 0.000 0.979 156 N CA 0.293 53.329 53.050 -0.023 0.000 0.930 156 N CB 1.772 40.253 38.487 -0.009 0.000 1.152 156 N HN 0.223 nan 8.380 nan 0.000 0.505 157 G N 0.117 108.872 108.800 -0.076 0.000 2.296 157 G HA2 -0.229 3.731 3.960 0.001 0.000 0.188 157 G HA3 -0.229 3.731 3.960 0.001 0.000 0.188 157 G C -0.268 174.545 174.900 -0.145 0.000 1.000 157 G CA -0.552 44.475 45.100 -0.122 0.000 0.672 157 G HN 0.420 nan 8.290 nan 0.000 0.483 158 V N 3.445 123.294 119.914 -0.108 0.000 2.377 158 V HA 0.348 4.469 4.120 0.001 0.000 0.254 158 V C 0.649 176.760 176.094 0.028 0.000 1.060 158 V CA 0.312 62.583 62.300 -0.049 0.000 1.068 158 V CB 0.595 32.452 31.823 0.055 0.000 1.113 158 V HN 0.305 nan 8.190 nan 0.000 0.484 159 L N 5.177 126.413 121.223 0.022 0.000 2.287 159 L HA 0.526 4.867 4.340 0.001 0.000 0.287 159 L C -0.302 176.631 176.870 0.105 0.000 1.022 159 L CA -0.262 54.618 54.840 0.067 0.000 0.814 159 L CB 1.675 43.758 42.059 0.041 0.000 1.217 159 L HN 0.567 nan 8.230 nan 0.000 0.420 160 N N 1.309 120.114 118.700 0.174 0.000 2.361 160 N HA 0.457 5.197 4.740 0.001 0.000 0.302 160 N C -0.772 174.952 175.510 0.356 0.000 1.074 160 N CA -0.303 52.858 53.050 0.185 0.000 0.850 160 N CB 2.111 40.730 38.487 0.220 0.000 1.228 160 N HN 0.367 nan 8.380 nan 0.000 0.491 161 S N 1.577 117.392 115.700 0.192 0.000 2.461 161 S HA 0.276 4.747 4.470 0.001 0.000 0.216 161 S C -1.369 173.399 174.600 0.281 0.000 1.201 161 S CA -0.672 57.716 58.200 0.314 0.000 1.171 161 S CB 0.048 63.347 63.200 0.165 0.000 1.169 161 S HN 0.443 nan 8.310 nan 0.000 0.456 162 W N 3.363 124.716 121.300 0.089 0.000 2.202 162 W HA 0.279 4.940 4.660 0.001 0.000 0.332 162 W C 1.159 177.726 176.519 0.080 0.000 1.263 162 W CA -0.665 56.743 57.345 0.106 0.000 1.223 162 W CB 1.190 30.695 29.460 0.075 0.000 1.128 162 W HN 0.618 nan 8.180 nan 0.000 0.573 163 T N -1.152 113.568 114.554 0.277 0.000 2.897 163 T HA 0.234 4.584 4.350 0.001 0.000 0.278 163 T C -0.520 174.331 174.700 0.251 0.000 0.981 163 T CA -0.631 61.583 62.100 0.190 0.000 0.973 163 T CB 2.040 70.961 68.868 0.088 0.000 1.092 163 T HN 0.236 nan 8.240 nan 0.000 0.543 164 D N -0.820 119.696 120.400 0.193 0.000 2.437 164 D HA 0.208 4.849 4.640 0.001 0.000 0.259 164 D C -0.174 176.236 176.300 0.183 0.000 1.118 164 D CA -0.569 53.586 54.000 0.259 0.000 1.017 164 D CB 1.089 41.980 40.800 0.152 0.000 1.120 164 D HN 0.695 nan 8.370 nan 0.000 0.541 165 Q N 1.113 121.011 119.800 0.163 0.000 2.362 165 Q HA -0.045 4.295 4.340 0.001 0.000 0.305 165 Q C -0.839 175.080 176.000 -0.134 0.000 1.120 165 Q CA 0.137 55.821 55.803 -0.199 0.000 1.011 165 Q CB 0.192 28.878 28.738 -0.087 0.000 1.048 165 Q HN 0.314 nan 8.270 nan 0.000 0.386 166 D N 1.797 122.081 120.400 -0.192 0.000 2.488 166 D HA -0.070 4.571 4.640 0.001 0.000 0.238 166 D C 0.853 177.096 176.300 -0.095 0.000 1.138 166 D CA 0.762 54.689 54.000 -0.121 0.000 0.873 166 D CB 0.961 41.682 40.800 -0.131 0.000 1.183 166 D HN 0.592 nan 8.370 nan 0.000 0.458 167 S N 3.554 119.218 115.700 -0.060 0.000 2.402 167 S HA -0.110 4.360 4.470 0.001 0.000 0.229 167 S C 1.056 175.631 174.600 -0.042 0.000 1.021 167 S CA 0.630 58.805 58.200 -0.041 0.000 0.974 167 S CB -0.017 63.167 63.200 -0.026 0.000 0.800 167 S HN 0.430 nan 8.310 nan 0.000 0.484 168 K N 1.676 122.047 120.400 -0.048 0.000 2.675 168 K HA 0.220 4.540 4.320 0.001 0.000 0.213 168 K C -0.121 176.448 176.600 -0.052 0.000 1.074 168 K CA 0.642 56.904 56.287 -0.042 0.000 1.172 168 K CB 0.353 32.832 32.500 -0.035 0.000 0.927 168 K HN 0.722 nan 8.250 nan 0.000 0.471 169 D N -2.616 117.743 120.400 -0.069 0.000 3.321 169 D HA -0.111 4.530 4.640 0.001 0.000 0.516 169 D C -0.242 175.995 176.300 -0.105 0.000 0.678 169 D CA 0.392 54.346 54.000 -0.076 0.000 1.004 169 D CB -0.423 40.337 40.800 -0.066 0.000 1.598 169 D HN -0.107 nan 8.370 nan 0.000 0.266 170 S N -0.448 115.173 115.700 -0.131 0.000 3.380 170 S HA -0.160 4.311 4.470 0.001 0.000 0.300 170 S C 0.547 175.006 174.600 -0.234 0.000 1.255 170 S CA 1.307 59.406 58.200 -0.169 0.000 0.963 170 S CB -2.769 60.356 63.200 -0.126 0.000 1.106 170 S HN 1.070 nan 8.310 nan 0.000 0.629 171 T N -0.926 113.464 114.554 -0.274 0.000 2.918 171 T HA 0.711 5.062 4.350 0.001 0.000 0.283 171 T C 0.182 174.471 174.700 -0.686 0.000 1.001 171 T CA -0.720 61.171 62.100 -0.349 0.000 1.041 171 T CB 0.903 69.657 68.868 -0.190 0.000 1.028 171 T HN 0.203 nan 8.240 nan 0.000 0.511 172 Y N 0.097 120.073 120.300 -0.540 0.000 2.356 172 Y HA 0.620 5.171 4.550 0.001 0.000 0.341 172 Y C 1.215 176.569 175.900 -0.910 0.000 1.343 172 Y CA -0.577 57.086 58.100 -0.728 0.000 1.570 172 Y CB 1.162 39.201 38.460 -0.702 0.000 1.558 172 Y HN 0.750 nan 8.280 nan 0.000 0.557 173 S N 0.489 115.980 115.700 -0.348 0.000 2.625 173 S HA 0.629 5.100 4.470 0.001 0.000 0.271 173 S C -1.600 173.105 174.600 0.176 0.000 1.161 173 S CA -0.897 57.291 58.200 -0.021 0.000 0.820 173 S CB 1.922 65.108 63.200 -0.023 0.000 1.137 173 S HN 0.534 nan 8.310 nan 0.000 0.470 174 M N 3.089 122.791 119.600 0.169 0.000 2.355 174 M HA 0.235 4.716 4.480 0.001 0.000 0.232 174 M C -1.150 175.140 176.300 -0.016 0.000 0.988 174 M CA -0.210 55.038 55.300 -0.087 0.000 0.931 174 M CB 1.529 33.889 32.600 -0.401 0.000 2.294 174 M HN 0.804 nan 8.290 nan 0.000 0.459 175 S N 2.854 118.582 115.700 0.046 0.000 2.616 175 S HA 0.765 5.236 4.470 0.001 0.000 0.277 175 S C -0.469 174.133 174.600 0.003 0.000 1.234 175 S CA -0.344 57.946 58.200 0.150 0.000 1.028 175 S CB 1.926 65.330 63.200 0.339 0.000 0.988 175 S HN 0.718 nan 8.310 nan 0.000 0.522 176 S N 1.968 117.696 115.700 0.045 0.000 2.720 176 S HA 0.515 4.986 4.470 0.001 0.000 0.278 176 S C -0.854 173.875 174.600 0.214 0.000 1.172 176 S CA -0.594 57.676 58.200 0.116 0.000 1.019 176 S CB 1.002 64.290 63.200 0.145 0.000 1.049 176 S HN 0.847 nan 8.310 nan 0.000 0.483 177 T N 4.743 119.351 114.554 0.089 0.000 2.907 177 T HA 0.568 4.919 4.350 0.001 0.000 0.284 177 T C -0.693 173.864 174.700 -0.239 0.000 1.004 177 T CA -0.470 61.603 62.100 -0.046 0.000 1.063 177 T CB 1.135 69.943 68.868 -0.099 0.000 0.992 177 T HN 0.643 nan 8.240 nan 0.000 0.483 178 L N 2.944 123.792 121.223 -0.624 0.000 2.298 178 L HA 0.631 4.971 4.340 0.001 0.000 0.284 178 L C -0.395 176.163 176.870 -0.520 0.000 1.013 178 L CA 0.018 54.375 54.840 -0.804 0.000 0.824 178 L CB 1.095 42.181 42.059 -1.621 0.000 1.221 178 L HN 0.582 nan 8.230 nan 0.000 0.418 179 T N 5.830 120.186 114.554 -0.330 0.000 2.918 179 T HA 0.827 5.178 4.350 0.001 0.000 0.286 179 T C -0.541 174.050 174.700 -0.182 0.000 1.026 179 T CA -0.487 61.469 62.100 -0.240 0.000 1.031 179 T CB 1.447 70.216 68.868 -0.166 0.000 1.046 179 T HN 0.576 nan 8.240 nan 0.000 0.479 180 L N 0.949 122.087 121.223 -0.142 0.000 2.622 180 L HA 0.472 4.813 4.340 0.001 0.000 0.258 180 L C 0.492 177.343 176.870 -0.032 0.000 0.996 180 L CA -1.328 53.472 54.840 -0.067 0.000 0.858 180 L CB 2.358 44.398 42.059 -0.031 0.000 1.449 180 L HN 0.789 nan 8.230 nan 0.000 0.411 181 T N -1.777 112.784 114.554 0.011 0.000 2.855 181 T HA 0.003 4.353 4.350 0.001 0.000 0.322 181 T C 0.950 175.693 174.700 0.072 0.000 1.088 181 T CA 0.303 62.422 62.100 0.032 0.000 1.104 181 T CB 0.937 69.830 68.868 0.042 0.000 0.996 181 T HN 0.777 nan 8.240 nan 0.000 0.549 182 K N 1.130 121.572 120.400 0.070 0.000 1.978 182 K HA -0.181 4.140 4.320 0.001 0.000 0.214 182 K C 2.065 178.774 176.600 0.181 0.000 1.049 182 K CA 2.256 58.617 56.287 0.124 0.000 0.939 182 K CB -0.457 32.096 32.500 0.088 0.000 0.721 182 K HN 0.919 nan 8.250 nan 0.000 0.441 183 D N 0.052 120.522 120.400 0.117 0.000 2.097 183 D HA -0.241 4.400 4.640 0.001 0.000 0.195 183 D C 1.768 178.146 176.300 0.129 0.000 0.989 183 D CA 1.414 55.473 54.000 0.098 0.000 0.827 183 D CB -0.581 40.251 40.800 0.053 0.000 0.966 183 D HN 0.300 nan 8.370 nan 0.000 0.456 184 E N 0.376 120.659 120.200 0.138 0.000 2.233 184 E HA -0.326 4.025 4.350 0.001 0.000 0.210 184 E C 2.057 178.853 176.600 0.326 0.000 1.046 184 E CA 1.594 58.108 56.400 0.190 0.000 0.844 184 E CB -0.913 28.869 29.700 0.137 0.000 0.741 184 E HN 0.597 nan 8.360 nan 0.000 0.465 185 Y N 0.401 120.803 120.300 0.170 0.000 2.243 185 Y HA 0.066 4.617 4.550 0.001 0.000 0.293 185 Y C 1.959 178.029 175.900 0.284 0.000 1.124 185 Y CA 1.865 60.110 58.100 0.241 0.000 1.159 185 Y CB -0.263 38.245 38.460 0.080 0.000 1.008 185 Y HN 0.071 nan 8.280 nan 0.000 0.527 186 E N 0.576 120.761 120.200 -0.024 0.000 2.077 186 E HA -0.213 4.138 4.350 0.001 0.000 0.193 186 E C 1.605 178.127 176.600 -0.131 0.000 0.989 186 E CA 1.332 57.636 56.400 -0.160 0.000 0.800 186 E CB -0.273 29.402 29.700 -0.042 0.000 0.746 186 E HN 0.511 nan 8.360 nan 0.000 0.452 187 R N 0.936 121.385 120.500 -0.086 0.000 2.753 187 R HA -0.049 4.292 4.340 0.001 0.000 0.213 187 R C -0.450 175.507 176.300 -0.572 0.000 1.591 187 R CA 0.682 56.633 56.100 -0.248 0.000 1.410 187 R CB -0.531 29.634 30.300 -0.226 0.000 0.985 187 R HN 0.158 nan 8.270 nan 0.000 0.496 188 H N -1.547 117.429 119.070 -0.157 0.000 3.068 188 H HA 0.094 4.651 4.556 0.001 0.000 0.342 188 H C -0.773 174.341 175.328 -0.356 0.000 1.284 188 H CA -0.859 55.035 56.048 -0.256 0.000 1.181 188 H CB 1.596 31.170 29.762 -0.313 0.000 1.898 188 H HN 0.097 nan 8.280 nan 0.000 0.540 189 N N -0.086 118.458 118.700 -0.259 0.000 2.607 189 N HA -0.044 4.697 4.740 0.001 0.000 0.207 189 N C 0.343 175.592 175.510 -0.436 0.000 1.040 189 N CA 0.151 53.029 53.050 -0.287 0.000 0.947 189 N CB 0.652 39.032 38.487 -0.178 0.000 1.293 189 N HN 0.356 nan 8.380 nan 0.000 0.446 190 S N -0.491 114.958 115.700 -0.418 0.000 2.565 190 S HA 0.155 4.626 4.470 0.001 0.000 0.276 190 S C -1.252 172.974 174.600 -0.624 0.000 1.326 190 S CA -0.226 57.733 58.200 -0.402 0.000 1.045 190 S CB 0.115 63.182 63.200 -0.222 0.000 0.918 190 S HN 0.264 nan 8.310 nan 0.000 0.505 191 Y N 2.519 122.673 120.300 -0.242 0.000 2.445 191 Y HA 0.291 4.842 4.550 0.001 0.000 0.332 191 Y C 0.707 176.667 175.900 0.100 0.000 1.037 191 Y CA -0.773 57.307 58.100 -0.033 0.000 1.296 191 Y CB 1.638 40.078 38.460 -0.033 0.000 1.099 191 Y HN 0.850 nan 8.280 nan 0.000 0.496 192 T N -0.293 114.392 114.554 0.219 0.000 2.912 192 T HA 0.465 4.816 4.350 0.001 0.000 0.280 192 T C -0.559 174.091 174.700 -0.084 0.000 0.989 192 T CA -0.524 61.619 62.100 0.071 0.000 0.995 192 T CB 1.692 70.563 68.868 0.005 0.000 1.077 192 T HN 0.677 nan 8.240 nan 0.000 0.531 193 c N 2.949 121.414 118.600 -0.226 0.000 3.452 193 c HA 0.454 5.025 4.570 0.001 0.000 0.251 193 c C -0.389 173.497 174.090 -0.340 0.000 1.160 193 c CA -0.509 55.513 56.329 -0.511 0.000 1.328 193 c CB -1.331 40.831 42.510 -0.580 0.000 1.819 193 c HN 0.986 nan 8.230 nan 0.000 0.543 194 E N 2.143 122.176 120.200 -0.278 0.000 2.301 194 E HA 0.606 4.957 4.350 0.001 0.000 0.275 194 E C -0.113 176.378 176.600 -0.181 0.000 1.030 194 E CA -0.171 56.124 56.400 -0.176 0.000 0.852 194 E CB 1.527 31.162 29.700 -0.109 0.000 1.060 194 E HN 0.698 nan 8.360 nan 0.000 0.401 195 A N 2.553 125.290 122.820 -0.139 0.000 2.605 195 A HA 0.290 4.610 4.320 0.001 0.000 0.293 195 A C -0.565 176.969 177.584 -0.083 0.000 1.216 195 A CA -0.854 51.099 52.037 -0.141 0.000 0.742 195 A CB 0.599 19.490 19.000 -0.182 0.000 1.170 195 A HN 0.499 nan 8.150 nan 0.000 0.443 196 T N 2.689 117.211 114.554 -0.054 0.000 2.737 196 T HA 0.412 4.763 4.350 0.001 0.000 0.296 196 T C -0.310 174.408 174.700 0.031 0.000 0.922 196 T CA 0.245 62.337 62.100 -0.013 0.000 1.079 196 T CB -0.054 68.808 68.868 -0.010 0.000 0.892 196 T HN 0.648 nan 8.240 nan 0.000 0.514 197 H N 2.837 121.862 119.070 -0.076 0.000 3.096 197 H HA 0.203 4.760 4.556 0.001 0.000 0.335 197 H C 0.915 176.232 175.328 -0.018 0.000 0.990 197 H CA -0.614 55.390 56.048 -0.072 0.000 1.393 197 H CB 1.087 30.753 29.762 -0.160 0.000 1.742 197 H HN 0.651 nan 8.280 nan 0.000 0.501 198 K N 2.323 122.442 120.400 -0.468 0.000 2.908 198 K HA -0.308 4.012 4.320 0.001 0.000 0.198 198 K C 0.859 177.313 176.600 -0.243 0.000 0.946 198 K CA 2.907 58.980 56.287 -0.358 0.000 0.809 198 K CB -0.422 31.857 32.500 -0.367 0.000 1.398 198 K HN 0.639 nan 8.250 nan 0.000 0.533 199 T N -2.427 111.971 114.554 -0.261 0.000 3.235 199 T HA 0.273 4.623 4.350 0.001 0.000 0.251 199 T C 0.054 174.752 174.700 -0.002 0.000 1.060 199 T CA -0.044 62.024 62.100 -0.053 0.000 0.949 199 T CB 0.415 69.317 68.868 0.058 0.000 1.020 199 T HN 0.114 nan 8.240 nan 0.000 0.564 200 S N 0.212 115.900 115.700 -0.019 0.000 2.582 200 S HA 0.353 4.824 4.470 0.001 0.000 0.287 200 S C 0.972 175.565 174.600 -0.012 0.000 1.146 200 S CA -0.392 57.806 58.200 -0.002 0.000 0.941 200 S CB 1.274 64.484 63.200 0.016 0.000 1.115 200 S HN 0.424 nan 8.310 nan 0.000 0.458 201 T N 1.166 115.714 114.554 -0.010 0.000 2.701 201 T HA 0.004 4.355 4.350 0.001 0.000 0.263 201 T C 1.002 175.696 174.700 -0.011 0.000 1.040 201 T CA 1.098 63.190 62.100 -0.012 0.000 1.147 201 T CB -0.511 68.352 68.868 -0.008 0.000 0.865 201 T HN 0.680 nan 8.240 nan 0.000 0.426 202 S N 3.080 118.775 115.700 -0.008 0.000 2.586 202 S HA 0.485 4.955 4.470 0.001 0.000 0.274 202 S C -2.478 172.115 174.600 -0.011 0.000 1.281 202 S CA -1.649 56.545 58.200 -0.010 0.000 1.035 202 S CB 0.459 63.653 63.200 -0.009 0.000 0.962 202 S HN 0.258 nan 8.310 nan 0.000 0.512 203 P HA 0.064 nan 4.420 nan 0.000 0.270 203 P C -0.645 176.639 177.300 -0.026 0.000 1.216 203 P CA -0.145 62.939 63.100 -0.026 0.000 0.788 203 P CB 0.228 31.905 31.700 -0.038 0.000 0.883 204 I N 1.089 121.637 120.570 -0.036 0.000 2.321 204 I HA 0.204 4.375 4.170 0.001 0.000 0.291 204 I C 0.852 176.931 176.117 -0.064 0.000 0.998 204 I CA -0.665 60.612 61.300 -0.038 0.000 1.227 204 I CB 0.933 38.913 38.000 -0.033 0.000 1.368 204 I HN 0.143 nan 8.210 nan 0.000 0.466 205 V N 6.500 126.381 119.914 -0.056 0.000 3.193 205 V HA 0.773 4.894 4.120 0.001 0.000 0.320 205 V C -0.481 175.575 176.094 -0.064 0.000 1.112 205 V CA -0.419 61.839 62.300 -0.072 0.000 1.026 205 V CB 2.440 34.229 31.823 -0.055 0.000 1.128 205 V HN 0.794 nan 8.190 nan 0.000 0.452 206 K N 1.274 121.634 120.400 -0.068 0.000 2.633 206 K HA 0.429 4.750 4.320 0.001 0.000 0.268 206 K C -1.207 175.390 176.600 -0.005 0.000 1.005 206 K CA 0.312 56.576 56.287 -0.039 0.000 0.976 206 K CB 1.599 34.068 32.500 -0.052 0.000 1.372 206 K HN 1.381 nan 8.250 nan 0.000 0.420 207 S N 2.025 117.757 115.700 0.052 0.000 2.776 207 S HA 0.892 5.363 4.470 0.001 0.000 0.292 207 S C -1.159 173.593 174.600 0.253 0.000 1.187 207 S CA -0.755 57.531 58.200 0.145 0.000 0.834 207 S CB 1.852 65.092 63.200 0.068 0.000 1.199 207 S HN 0.535 nan 8.310 nan 0.000 0.514 208 F N -0.535 119.476 119.950 0.101 0.000 2.685 208 F HA 0.767 5.294 4.527 0.001 0.000 0.315 208 F C -1.504 174.375 175.800 0.132 0.000 1.126 208 F CA -0.977 57.080 58.000 0.095 0.000 0.950 208 F CB 1.352 40.407 39.000 0.093 0.000 1.360 208 F HN 0.565 nan 8.300 nan 0.000 0.469 209 N N 1.727 120.418 118.700 -0.014 0.000 2.410 209 N HA 0.325 5.066 4.740 0.001 0.000 0.287 209 N C 0.188 175.731 175.510 0.056 0.000 1.044 209 N CA -0.649 52.324 53.050 -0.130 0.000 0.881 209 N CB 2.684 41.131 38.487 -0.067 0.000 1.405 209 N HN 0.717 nan 8.380 nan 0.000 0.490 210 R N 0.978 121.479 120.500 0.003 0.000 2.136 210 R HA -0.162 4.179 4.340 0.001 0.000 0.242 210 R C 1.000 177.364 176.300 0.106 0.000 1.131 210 R CA 1.999 58.181 56.100 0.137 0.000 0.937 210 R CB -0.098 30.181 30.300 -0.035 0.000 0.863 210 R HN 0.606 nan 8.270 nan 0.000 0.435 211 A N 0.000 122.837 122.820 0.028 0.000 2.254 211 A HA 0.000 4.321 4.320 0.001 0.000 0.244 211 A CA 0.000 52.052 52.037 0.024 0.000 0.836 211 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486