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 2buk_1_A DATA FIRST_RESID 12 DATA SEQUENCE TMRAVKRMIN THLEHKRFAL INSGNTNATA GTVQNLSNGI IQGDDINQRS DATA SEQUENCE GDQVRIVSHK LHVRGTAITV SQTFRFIWFR DNMNRGTTPT VLEVLNTANF DATA SEQUENCE MSQYNPITLQ QKRFTILKDV TLNCSLTGES IKDRIINLPG QLVNYNGATA DATA SEQUENCE VAASNGPGAI FMLQIGDSLV GLWDSSYEAV YTDA 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.706 174.700 0.009 0.000 1.109 12 T CA 0.000 62.105 62.100 0.008 0.000 1.349 12 T CB 0.000 68.873 68.868 0.008 0.000 0.612 13 M N 1.162 120.768 119.600 0.009 0.000 2.632 13 M HA 0.136 4.616 4.480 -0.000 0.000 0.256 13 M C 1.872 178.180 176.300 0.013 0.000 1.080 13 M CA 1.118 56.425 55.300 0.010 0.000 1.084 13 M CB -0.066 32.539 32.600 0.009 0.000 1.439 13 M HN 0.482 nan 8.290 nan 0.000 0.509 14 R N -0.054 120.454 120.500 0.013 0.000 2.066 14 R HA 0.017 4.357 4.340 -0.000 0.000 0.224 14 R C 2.067 178.378 176.300 0.018 0.000 1.122 14 R CA 1.302 57.411 56.100 0.015 0.000 0.974 14 R CB -0.286 30.022 30.300 0.013 0.000 0.871 14 R HN 0.394 nan 8.270 nan 0.000 0.435 15 A N 0.787 123.617 122.820 0.017 0.000 1.845 15 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 15 A C 2.232 179.831 177.584 0.025 0.000 1.195 15 A CA 1.684 53.732 52.037 0.019 0.000 0.616 15 A CB -1.270 17.739 19.000 0.016 0.000 0.832 15 A HN 0.275 nan 8.150 nan 0.000 0.443 16 V N 0.542 120.470 119.914 0.023 0.000 2.370 16 V HA -0.323 3.797 4.120 -0.000 0.000 0.252 16 V C 2.353 178.467 176.094 0.033 0.000 1.068 16 V CA 2.975 65.291 62.300 0.026 0.000 1.061 16 V CB -0.598 31.236 31.823 0.017 0.000 0.656 16 V HN 0.686 nan 8.190 nan 0.000 0.455 17 K N -0.606 119.812 120.400 0.031 0.000 2.362 17 K HA -0.172 4.148 4.320 -0.000 0.000 0.200 17 K C 2.263 178.894 176.600 0.051 0.000 1.046 17 K CA 1.483 57.792 56.287 0.037 0.000 0.952 17 K CB -0.083 32.436 32.500 0.031 0.000 0.753 17 K HN 0.567 nan 8.250 nan 0.000 0.466 18 R N -0.241 120.288 120.500 0.049 0.000 2.206 18 R HA 0.119 4.459 4.340 -0.000 0.000 0.198 18 R C 2.160 178.501 176.300 0.068 0.000 0.986 18 R CA 0.325 56.456 56.100 0.052 0.000 1.029 18 R CB -0.013 30.306 30.300 0.032 0.000 0.966 18 R HN 0.130 nan 8.270 nan 0.000 0.487 19 M N 0.309 119.956 119.600 0.079 0.000 2.296 19 M HA -0.056 4.424 4.480 -0.000 0.000 0.265 19 M C 1.507 177.950 176.300 0.238 0.000 1.064 19 M CA 1.492 56.870 55.300 0.130 0.000 1.109 19 M CB 0.139 32.803 32.600 0.107 0.000 1.396 19 M HN 0.225 nan 8.290 nan 0.000 0.430 20 I N 0.075 120.733 120.570 0.146 0.000 2.233 20 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 20 I C 1.844 178.061 176.117 0.166 0.000 1.093 20 I CA 0.972 62.350 61.300 0.131 0.000 1.380 20 I CB -0.449 37.591 38.000 0.066 0.000 1.067 20 I HN 0.356 nan 8.210 nan 0.000 0.413 21 N N -0.261 118.525 118.700 0.143 0.000 2.494 21 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 21 N C 1.616 177.227 175.510 0.168 0.000 1.076 21 N CA 0.950 54.111 53.050 0.185 0.000 0.908 21 N CB 0.095 38.697 38.487 0.192 0.000 0.967 21 N HN 0.215 nan 8.380 nan 0.000 0.449 22 T N -1.555 113.048 114.554 0.082 0.000 3.129 22 T HA 0.058 4.408 4.350 -0.000 0.000 0.251 22 T C 0.923 175.546 174.700 -0.129 0.000 1.117 22 T CA 0.531 62.601 62.100 -0.050 0.000 1.034 22 T CB 0.054 68.861 68.868 -0.100 0.000 0.968 22 T HN 0.248 nan 8.240 nan 0.000 0.526 23 H N -0.597 118.495 119.070 0.038 0.000 2.729 23 H HA 0.454 5.010 4.556 -0.000 0.000 0.263 23 H C 0.179 175.533 175.328 0.043 0.000 0.961 23 H CA -0.016 56.050 56.048 0.030 0.000 1.217 23 H CB 0.503 30.279 29.762 0.023 0.000 1.447 23 H HN 0.254 nan 8.280 nan 0.000 0.496 24 L N 1.635 122.967 121.223 0.182 0.000 2.312 24 L HA 0.217 4.557 4.340 -0.000 0.000 0.281 24 L C 0.255 177.231 176.870 0.177 0.000 1.070 24 L CA -0.506 54.415 54.840 0.135 0.000 0.805 24 L CB 1.554 43.667 42.059 0.091 0.000 1.174 24 L HN 0.250 nan 8.230 nan 0.000 0.434 25 E N 2.624 122.881 120.200 0.096 0.000 2.316 25 E HA 0.034 4.384 4.350 -0.000 0.000 0.275 25 E C -0.595 176.037 176.600 0.055 0.000 1.029 25 E CA -0.385 56.063 56.400 0.081 0.000 0.871 25 E CB 0.503 30.210 29.700 0.013 0.000 1.022 25 E HN 0.504 nan 8.360 nan 0.000 0.418 26 H N 5.451 124.456 119.070 -0.108 0.000 2.821 26 H HA 0.139 4.695 4.556 -0.000 0.000 0.262 26 H C -0.193 174.986 175.328 -0.248 0.000 1.402 26 H CA -0.530 55.424 56.048 -0.158 0.000 1.293 26 H CB 0.420 30.125 29.762 -0.095 0.000 1.533 26 H HN 0.291 nan 8.280 nan 0.000 0.528 27 K N 2.520 122.684 120.400 -0.392 0.000 2.276 27 K HA 0.263 4.583 4.320 -0.000 0.000 0.259 27 K C 0.337 176.602 176.600 -0.560 0.000 1.001 27 K CA 0.053 56.026 56.287 -0.524 0.000 0.927 27 K CB 1.024 33.064 32.500 -0.766 0.000 0.969 27 K HN 0.450 nan 8.250 nan 0.000 0.490 28 R N 0.812 121.188 120.500 -0.206 0.000 2.725 28 R HA 0.419 4.759 4.340 -0.000 0.000 0.277 28 R C -1.539 174.934 176.300 0.289 0.000 0.987 28 R CA -0.789 55.340 56.100 0.049 0.000 0.901 28 R CB 1.396 31.710 30.300 0.023 0.000 1.207 28 R HN 0.480 nan 8.270 nan 0.000 0.463 29 F N 1.293 121.365 119.950 0.202 0.000 2.561 29 F HA 0.736 5.262 4.527 -0.000 0.000 0.313 29 F C -1.464 174.401 175.800 0.109 0.000 1.126 29 F CA -0.471 57.642 58.000 0.190 0.000 0.918 29 F CB 1.829 40.992 39.000 0.271 0.000 1.199 29 F HN 0.632 nan 8.300 nan 0.000 0.444 30 A N 6.760 129.161 122.820 -0.698 0.000 2.380 30 A HA 0.903 5.223 4.320 -0.000 0.000 0.315 30 A C -1.979 175.111 177.584 -0.824 0.000 1.101 30 A CA -0.790 50.907 52.037 -0.567 0.000 0.771 30 A CB 1.731 20.570 19.000 -0.267 0.000 1.287 30 A HN 1.225 nan 8.150 nan 0.000 0.436 31 L N 1.830 122.801 121.223 -0.420 0.000 2.545 31 L HA 0.806 5.146 4.340 -0.000 0.000 0.258 31 L C -2.152 174.676 176.870 -0.070 0.000 0.942 31 L CA -0.674 54.025 54.840 -0.235 0.000 0.855 31 L CB 1.589 43.574 42.059 -0.122 0.000 1.374 31 L HN 0.824 nan 8.230 nan 0.000 0.411 32 I N 3.407 123.947 120.570 -0.050 0.000 2.582 32 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 32 I C -1.509 174.592 176.117 -0.027 0.000 1.066 32 I CA -0.349 60.928 61.300 -0.038 0.000 1.053 32 I CB 2.007 39.972 38.000 -0.059 0.000 1.241 32 I HN 0.754 nan 8.210 nan 0.000 0.421 33 N N 4.510 123.193 118.700 -0.029 0.000 2.648 33 N HA 0.381 5.121 4.740 -0.000 0.000 0.261 33 N C -1.682 173.741 175.510 -0.144 0.000 1.138 33 N CA -0.211 52.805 53.050 -0.057 0.000 0.804 33 N CB 1.363 39.862 38.487 0.020 0.000 1.237 33 N HN 0.481 nan 8.380 nan 0.000 0.532 34 S N -0.111 115.492 115.700 -0.162 0.000 2.681 34 S HA 0.708 5.178 4.470 -0.000 0.000 0.299 34 S C 0.486 174.937 174.600 -0.248 0.000 1.113 34 S CA -0.103 57.980 58.200 -0.195 0.000 1.013 34 S CB 1.435 64.554 63.200 -0.135 0.000 1.076 34 S HN 0.698 nan 8.310 nan 0.000 0.534 35 G N 2.119 110.768 108.800 -0.251 0.000 2.359 35 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.298 35 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.298 35 G C -0.523 174.187 174.900 -0.316 0.000 1.030 35 G CA -0.079 44.885 45.100 -0.227 0.000 1.149 35 G HN 0.674 nan 8.290 nan 0.000 0.512 36 N N -0.151 118.207 118.700 -0.571 0.000 2.430 36 N HA 0.713 5.452 4.740 -0.000 0.000 0.298 36 N C 0.349 175.586 175.510 -0.455 0.000 1.130 36 N CA -0.044 52.583 53.050 -0.705 0.000 0.894 36 N CB 1.204 38.764 38.487 -1.545 0.000 1.209 36 N HN 0.375 nan 8.380 nan 0.000 0.503 37 T N -1.240 113.231 114.554 -0.139 0.000 2.875 37 T HA 0.317 4.667 4.350 -0.000 0.000 0.284 37 T C 0.129 175.031 174.700 0.338 0.000 0.995 37 T CA -0.940 61.221 62.100 0.102 0.000 1.060 37 T CB 0.856 69.762 68.868 0.063 0.000 0.967 37 T HN 0.252 nan 8.240 nan 0.000 0.476 38 N N 1.197 120.123 118.700 0.377 0.000 2.412 38 N HA 0.353 5.093 4.740 -0.000 0.000 0.254 38 N C -0.616 174.962 175.510 0.114 0.000 1.232 38 N CA 0.090 53.294 53.050 0.258 0.000 0.880 38 N CB 0.511 38.955 38.487 -0.071 0.000 1.076 38 N HN 0.992 nan 8.380 nan 0.000 0.458 39 A N 1.810 124.673 122.820 0.072 0.000 2.343 39 A HA 0.386 4.706 4.320 -0.000 0.000 0.316 39 A C 1.000 178.568 177.584 -0.026 0.000 1.104 39 A CA -0.484 51.576 52.037 0.039 0.000 0.768 39 A CB 0.521 19.574 19.000 0.088 0.000 1.213 39 A HN 0.717 nan 8.150 nan 0.000 0.456 40 T N -0.983 113.556 114.554 -0.025 0.000 3.067 40 T HA 0.191 4.541 4.350 -0.000 0.000 0.261 40 T C 1.302 176.009 174.700 0.012 0.000 1.110 40 T CA 1.295 63.382 62.100 -0.020 0.000 1.113 40 T CB 0.116 68.972 68.868 -0.020 0.000 0.917 40 T HN 0.895 nan 8.240 nan 0.000 0.499 41 A N 0.933 123.759 122.820 0.011 0.000 2.140 41 A HA 0.682 5.002 4.320 -0.000 0.000 0.209 41 A C 1.417 179.007 177.584 0.010 0.000 1.181 41 A CA 0.376 52.420 52.037 0.013 0.000 0.824 41 A CB -0.531 18.478 19.000 0.015 0.000 0.879 41 A HN 1.325 nan 8.150 nan 0.000 0.480 42 G N -1.166 107.642 108.800 0.014 0.000 2.758 42 G HA2 0.287 4.246 3.960 -0.000 0.000 0.686 42 G HA3 0.287 4.246 3.960 -0.000 0.000 0.686 42 G C -0.209 174.717 174.900 0.043 0.000 1.389 42 G CA -0.039 45.067 45.100 0.011 0.000 0.845 42 G HN 1.765 nan 8.290 nan 0.000 0.572 43 T N -3.166 111.425 114.554 0.062 0.000 2.900 43 T HA 0.747 5.097 4.350 -0.000 0.000 0.303 43 T C -0.791 173.977 174.700 0.113 0.000 1.142 43 T CA -0.307 61.857 62.100 0.107 0.000 1.007 43 T CB 2.295 71.276 68.868 0.188 0.000 1.156 43 T HN 1.659 nan 8.240 nan 0.000 0.490 44 V N 2.755 122.748 119.914 0.131 0.000 2.444 44 V HA 0.509 4.629 4.120 -0.000 0.000 0.294 44 V C -0.635 175.585 176.094 0.209 0.000 1.022 44 V CA -0.775 61.626 62.300 0.167 0.000 0.850 44 V CB 1.610 33.503 31.823 0.116 0.000 0.992 44 V HN 0.891 nan 8.190 nan 0.000 0.426 45 Q N 2.905 122.852 119.800 0.245 0.000 2.266 45 Q HA 0.494 4.834 4.340 -0.000 0.000 0.261 45 Q C -0.732 175.413 176.000 0.241 0.000 0.985 45 Q CA -0.605 55.343 55.803 0.241 0.000 0.873 45 Q CB 1.990 30.882 28.738 0.256 0.000 1.306 45 Q HN 0.613 nan 8.270 nan 0.000 0.447 46 N N 1.501 120.302 118.700 0.169 0.000 2.479 46 N HA 0.292 5.032 4.740 -0.000 0.000 0.285 46 N C 0.329 175.771 175.510 -0.112 0.000 1.075 46 N CA 0.001 53.056 53.050 0.008 0.000 0.967 46 N CB 1.355 39.874 38.487 0.053 0.000 1.137 46 N HN 0.447 nan 8.380 nan 0.000 0.472 47 L N 0.616 121.644 121.223 -0.325 0.000 2.713 47 L HA 0.041 4.381 4.340 -0.000 0.000 0.223 47 L C 1.832 178.553 176.870 -0.248 0.000 1.040 47 L CA 0.277 54.866 54.840 -0.418 0.000 0.894 47 L CB 0.013 41.508 42.059 -0.941 0.000 1.361 47 L HN 0.498 nan 8.230 nan 0.000 0.490 48 S N -1.580 113.934 115.700 -0.309 0.000 2.540 48 S HA -0.017 4.453 4.470 -0.000 0.000 0.218 48 S C 1.376 175.871 174.600 -0.175 0.000 0.977 48 S CA -0.075 58.020 58.200 -0.176 0.000 0.918 48 S CB -0.292 62.801 63.200 -0.178 0.000 0.806 48 S HN 0.326 nan 8.310 nan 0.000 0.496 49 N N 2.171 120.769 118.700 -0.171 0.000 2.309 49 N HA -0.067 4.673 4.740 -0.000 0.000 0.182 49 N C 1.778 177.245 175.510 -0.073 0.000 1.018 49 N CA 1.257 54.282 53.050 -0.042 0.000 0.876 49 N CB -0.616 37.845 38.487 -0.043 0.000 0.972 49 N HN 0.573 nan 8.380 nan 0.000 0.434 50 G N 0.829 109.520 108.800 -0.183 0.000 2.498 50 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.219 50 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.219 50 G C 0.913 175.524 174.900 -0.482 0.000 1.119 50 G CA 0.030 45.015 45.100 -0.191 0.000 0.766 50 G HN 0.299 nan 8.290 nan 0.000 0.552 51 I N 2.458 122.598 120.570 -0.717 0.000 2.311 51 I HA 0.217 4.387 4.170 -0.000 0.000 0.297 51 I C 0.341 176.182 176.117 -0.459 0.000 1.131 51 I CA -0.376 60.558 61.300 -0.610 0.000 1.289 51 I CB 0.181 37.767 38.000 -0.689 0.000 1.446 51 I HN 0.144 nan 8.210 nan 0.000 0.524 52 I N 2.525 122.928 120.570 -0.278 0.000 2.924 52 I HA 0.413 4.583 4.170 -0.000 0.000 0.316 52 I C 0.026 176.029 176.117 -0.189 0.000 1.014 52 I CA -0.934 60.233 61.300 -0.222 0.000 1.106 52 I CB 0.634 38.573 38.000 -0.102 0.000 1.311 52 I HN 0.364 nan 8.210 nan 0.000 0.502 53 Q N 1.825 121.527 119.800 -0.163 0.000 2.311 53 Q HA 0.528 4.868 4.340 -0.000 0.000 0.272 53 Q C -0.010 175.956 176.000 -0.058 0.000 1.012 53 Q CA 0.365 56.100 55.803 -0.113 0.000 0.891 53 Q CB 1.058 29.741 28.738 -0.091 0.000 1.201 53 Q HN 0.995 nan 8.270 nan 0.000 0.391 54 G N 1.459 110.236 108.800 -0.037 0.000 2.342 54 G HA2 0.078 4.038 3.960 -0.000 0.000 0.297 54 G HA3 0.078 4.038 3.960 -0.000 0.000 0.297 54 G C -1.240 173.660 174.900 0.001 0.000 1.313 54 G CA -0.676 44.417 45.100 -0.011 0.000 0.830 54 G HN 0.575 nan 8.290 nan 0.000 0.506 55 D N -0.032 120.374 120.400 0.009 0.000 2.462 55 D HA 0.174 4.814 4.640 -0.000 0.000 0.221 55 D C -0.252 176.060 176.300 0.020 0.000 1.173 55 D CA -0.035 53.973 54.000 0.013 0.000 0.831 55 D CB 1.171 41.976 40.800 0.009 0.000 1.001 55 D HN 0.232 nan 8.370 nan 0.000 0.499 56 D N 0.720 121.138 120.400 0.030 0.000 2.466 56 D HA 0.171 4.811 4.640 -0.000 0.000 0.262 56 D C 1.228 177.558 176.300 0.049 0.000 1.177 56 D CA -0.688 53.334 54.000 0.038 0.000 1.035 56 D CB 1.821 42.649 40.800 0.047 0.000 1.105 56 D HN -0.118 nan 8.370 nan 0.000 0.551 57 I N 0.861 121.458 120.570 0.045 0.000 2.567 57 I HA -0.228 3.942 4.170 -0.000 0.000 0.257 57 I C 0.591 176.761 176.117 0.088 0.000 1.184 57 I CA 0.989 62.309 61.300 0.033 0.000 1.451 57 I CB 0.034 38.046 38.000 0.020 0.000 1.089 57 I HN 0.279 nan 8.210 nan 0.000 0.441 58 N N 0.171 118.970 118.700 0.165 0.000 2.389 58 N HA 0.162 4.902 4.740 -0.000 0.000 0.260 58 N C -0.350 175.328 175.510 0.281 0.000 1.191 58 N CA -0.347 52.897 53.050 0.324 0.000 0.885 58 N CB 0.272 38.987 38.487 0.379 0.000 1.162 58 N HN 0.437 nan 8.380 nan 0.000 0.512 59 Q N 0.086 120.009 119.800 0.205 0.000 2.873 59 Q HA 0.585 4.925 4.340 -0.000 0.000 0.297 59 Q C -0.653 175.409 176.000 0.104 0.000 1.064 59 Q CA -1.050 54.803 55.803 0.084 0.000 0.816 59 Q CB 2.366 31.128 28.738 0.040 0.000 1.481 59 Q HN 0.395 nan 8.270 nan 0.000 0.488 60 R N -1.246 119.240 120.500 -0.023 0.000 2.799 60 R HA 0.724 5.064 4.340 -0.000 0.000 0.270 60 R C -1.384 174.883 176.300 -0.055 0.000 1.010 60 R CA -0.802 55.280 56.100 -0.030 0.000 0.916 60 R CB 1.756 31.943 30.300 -0.188 0.000 1.228 60 R HN 0.419 nan 8.270 nan 0.000 0.469 61 S N 0.142 115.825 115.700 -0.029 0.000 2.478 61 S HA 0.679 5.149 4.470 -0.000 0.000 0.312 61 S C 0.181 174.762 174.600 -0.033 0.000 1.094 61 S CA 0.681 58.866 58.200 -0.026 0.000 1.081 61 S CB 0.888 64.087 63.200 -0.001 0.000 1.007 61 S HN 1.219 nan 8.310 nan 0.000 0.475 62 G N 4.171 112.948 108.800 -0.037 0.000 2.584 62 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.229 62 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.229 62 G C -0.562 174.312 174.900 -0.043 0.000 1.320 62 G CA 0.149 45.234 45.100 -0.025 0.000 0.891 62 G HN 0.654 nan 8.290 nan 0.000 0.573 63 D N 1.331 121.733 120.400 0.003 0.000 2.593 63 D HA 0.299 4.939 4.640 -0.000 0.000 0.241 63 D C 0.664 177.057 176.300 0.156 0.000 1.257 63 D CA 0.432 54.469 54.000 0.062 0.000 0.828 63 D CB 0.572 41.422 40.800 0.084 0.000 1.049 63 D HN 0.458 nan 8.370 nan 0.000 0.490 64 Q N 0.226 120.083 119.800 0.095 0.000 2.416 64 Q HA 0.612 4.951 4.340 -0.000 0.000 0.281 64 Q C -1.027 175.020 176.000 0.079 0.000 1.067 64 Q CA -1.040 54.830 55.803 0.111 0.000 0.809 64 Q CB 3.623 32.395 28.738 0.058 0.000 1.418 64 Q HN 0.014 nan 8.270 nan 0.000 0.411 65 V N -1.409 118.559 119.914 0.089 0.000 3.147 65 V HA 0.655 4.775 4.120 -0.000 0.000 0.299 65 V C -1.778 174.346 176.094 0.050 0.000 1.302 65 V CA -0.978 61.364 62.300 0.069 0.000 1.015 65 V CB 2.467 34.267 31.823 -0.039 0.000 1.086 65 V HN 0.759 nan 8.190 nan 0.000 0.437 66 R N 3.065 123.612 120.500 0.079 0.000 2.371 66 R HA 0.613 4.953 4.340 -0.000 0.000 0.312 66 R C -0.888 175.451 176.300 0.064 0.000 0.980 66 R CA -0.623 55.499 56.100 0.037 0.000 0.867 66 R CB 1.819 32.126 30.300 0.012 0.000 1.163 66 R HN 0.789 nan 8.270 nan 0.000 0.492 67 I N 3.772 124.350 120.570 0.015 0.000 2.436 67 I HA -0.038 4.132 4.170 -0.000 0.000 0.289 67 I C 1.539 177.635 176.117 -0.036 0.000 1.083 67 I CA -0.047 61.259 61.300 0.010 0.000 1.372 67 I CB 1.374 39.298 38.000 -0.127 0.000 1.408 67 I HN 0.454 nan 8.210 nan 0.000 0.516 68 V N 4.573 124.489 119.914 0.003 0.000 2.488 68 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 68 V C 0.781 176.892 176.094 0.029 0.000 1.046 68 V CA 1.297 63.601 62.300 0.006 0.000 1.053 68 V CB -0.219 31.615 31.823 0.018 0.000 0.679 68 V HN 0.924 nan 8.190 nan 0.000 0.458 69 S N -0.196 115.534 115.700 0.049 0.000 2.556 69 S HA 0.503 4.973 4.470 -0.000 0.000 0.280 69 S C -1.041 173.668 174.600 0.181 0.000 1.141 69 S CA -0.887 57.377 58.200 0.108 0.000 0.883 69 S CB 1.252 64.520 63.200 0.114 0.000 1.103 69 S HN 0.717 nan 8.310 nan 0.000 0.453 70 H N 0.208 119.357 119.070 0.130 0.000 2.895 70 H HA 0.788 5.344 4.556 -0.000 0.000 0.373 70 H C -1.152 174.309 175.328 0.222 0.000 1.174 70 H CA -1.094 55.017 56.048 0.106 0.000 1.144 70 H CB 1.994 31.883 29.762 0.211 0.000 1.793 70 H HN 0.739 nan 8.280 nan 0.000 0.551 71 K N 2.417 122.856 120.400 0.066 0.000 2.378 71 K HA 0.437 4.757 4.320 -0.000 0.000 0.252 71 K C -1.948 174.517 176.600 -0.225 0.000 0.931 71 K CA -1.008 55.267 56.287 -0.020 0.000 0.794 71 K CB 2.396 34.869 32.500 -0.045 0.000 1.181 71 K HN 0.498 nan 8.250 nan 0.000 0.425 72 L N 3.422 124.405 121.223 -0.400 0.000 2.385 72 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 72 L C -1.573 175.130 176.870 -0.278 0.000 0.990 72 L CA -0.292 54.239 54.840 -0.516 0.000 0.821 72 L CB 1.682 42.935 42.059 -1.344 0.000 1.279 72 L HN 0.804 nan 8.230 nan 0.000 0.412 73 H N 4.446 123.344 119.070 -0.286 0.000 2.727 73 H HA 0.707 5.263 4.556 -0.000 0.000 0.330 73 H C -1.327 173.825 175.328 -0.293 0.000 0.986 73 H CA -0.947 54.959 56.048 -0.237 0.000 1.251 73 H CB 1.510 31.178 29.762 -0.156 0.000 1.493 73 H HN 0.568 nan 8.280 nan 0.000 0.515 74 V N 2.930 122.721 119.914 -0.206 0.000 2.555 74 V HA 0.642 4.762 4.120 -0.000 0.000 0.302 74 V C -0.386 175.446 176.094 -0.438 0.000 1.038 74 V CA -0.966 60.969 62.300 -0.609 0.000 0.887 74 V CB 1.830 32.811 31.823 -1.403 0.000 0.991 74 V HN 0.755 nan 8.190 nan 0.000 0.434 75 R N 1.993 122.265 120.500 -0.379 0.000 2.621 75 R HA 0.762 5.102 4.340 -0.000 0.000 0.284 75 R C -0.419 175.766 176.300 -0.191 0.000 0.998 75 R CA -0.201 55.761 56.100 -0.231 0.000 0.895 75 R CB 2.393 32.557 30.300 -0.227 0.000 1.195 75 R HN 1.194 nan 8.270 nan 0.000 0.450 76 G N 1.091 109.714 108.800 -0.295 0.000 2.617 76 G HA2 0.503 4.463 3.960 -0.000 0.000 0.306 76 G HA3 0.503 4.463 3.960 -0.000 0.000 0.306 76 G C -1.245 173.412 174.900 -0.405 0.000 1.360 76 G CA -0.240 44.381 45.100 -0.799 0.000 0.983 76 G HN 0.409 nan 8.290 nan 0.000 0.496 77 T N 0.856 115.243 114.554 -0.278 0.000 2.841 77 T HA 0.628 4.978 4.350 -0.000 0.000 0.285 77 T C 0.229 175.073 174.700 0.239 0.000 0.991 77 T CA -0.158 61.957 62.100 0.024 0.000 0.966 77 T CB 1.634 70.508 68.868 0.011 0.000 0.962 77 T HN 0.944 nan 8.240 nan 0.000 0.438 78 A N 4.128 127.082 122.820 0.224 0.000 2.366 78 A HA 0.761 5.081 4.320 -0.000 0.000 0.272 78 A C -0.238 177.419 177.584 0.122 0.000 1.135 78 A CA -0.353 51.810 52.037 0.209 0.000 0.804 78 A CB -0.113 18.974 19.000 0.145 0.000 1.064 78 A HN 0.854 nan 8.150 nan 0.000 0.499 79 I N 2.428 123.061 120.570 0.104 0.000 2.534 79 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 79 I C 0.809 176.946 176.117 0.034 0.000 1.077 79 I CA -0.333 61.004 61.300 0.062 0.000 1.051 79 I CB 2.028 40.068 38.000 0.067 0.000 1.234 79 I HN 0.896 nan 8.210 nan 0.000 0.425 80 T N 2.136 116.704 114.554 0.022 0.000 12.655 80 T HA -0.196 4.154 4.350 -0.000 0.000 0.417 80 T C 0.135 174.837 174.700 0.003 0.000 1.457 80 T CA 1.810 63.915 62.100 0.009 0.000 2.398 80 T CB -0.893 67.977 68.868 0.003 0.000 2.819 80 T HN 0.723 nan 8.240 nan 0.000 0.750 81 V N -1.324 118.589 119.914 -0.003 0.000 3.102 81 V HA 0.889 5.009 4.120 -0.000 0.000 0.312 81 V C -0.062 176.024 176.094 -0.013 0.000 1.135 81 V CA -0.925 61.367 62.300 -0.014 0.000 1.022 81 V CB 2.373 34.174 31.823 -0.036 0.000 1.056 81 V HN 0.323 nan 8.190 nan 0.000 0.436 82 S N 2.792 118.483 115.700 -0.016 0.000 2.528 82 S HA 0.526 4.996 4.470 -0.000 0.000 0.277 82 S C -0.189 174.373 174.600 -0.062 0.000 1.297 82 S CA -0.525 57.669 58.200 -0.011 0.000 1.052 82 S CB 0.182 63.381 63.200 -0.002 0.000 0.917 82 S HN 0.947 nan 8.310 nan 0.000 0.492 83 Q N 1.435 121.188 119.800 -0.078 0.000 2.693 83 Q HA 0.595 4.935 4.340 -0.000 0.000 0.306 83 Q C -1.405 174.459 176.000 -0.227 0.000 0.969 83 Q CA -1.055 54.614 55.803 -0.224 0.000 0.757 83 Q CB 1.198 29.717 28.738 -0.366 0.000 1.494 83 Q HN 0.403 nan 8.270 nan 0.000 0.459 84 T N 0.825 115.116 114.554 -0.438 0.000 2.856 84 T HA 0.689 5.039 4.350 -0.000 0.000 0.283 84 T C -1.429 172.924 174.700 -0.579 0.000 1.008 84 T CA -0.326 61.557 62.100 -0.362 0.000 0.997 84 T CB 0.465 69.079 68.868 -0.422 0.000 0.992 84 T HN 0.343 nan 8.240 nan 0.000 0.454 85 F N 1.721 121.554 119.950 -0.195 0.000 2.507 85 F HA 0.549 5.076 4.527 -0.000 0.000 0.328 85 F C 0.404 175.949 175.800 -0.426 0.000 1.136 85 F CA -0.945 56.846 58.000 -0.347 0.000 0.930 85 F CB 1.722 40.592 39.000 -0.216 0.000 1.166 85 F HN 0.169 nan 8.300 nan 0.000 0.436 86 R N 3.377 123.619 120.500 -0.430 0.000 2.494 86 R HA 0.672 5.012 4.340 -0.000 0.000 0.305 86 R C -1.961 173.970 176.300 -0.614 0.000 0.959 86 R CA -0.645 55.271 56.100 -0.306 0.000 0.864 86 R CB 1.098 31.351 30.300 -0.078 0.000 1.159 86 R HN 0.528 nan 8.270 nan 0.000 0.446 87 F N 5.315 125.273 119.950 0.014 0.000 2.507 87 F HA 0.474 5.001 4.527 -0.000 0.000 0.328 87 F C -0.080 175.770 175.800 0.083 0.000 1.136 87 F CA -0.659 57.328 58.000 -0.021 0.000 0.930 87 F CB 1.581 40.545 39.000 -0.061 0.000 1.166 87 F HN 0.221 nan 8.300 nan 0.000 0.436 88 I N 3.044 123.775 120.570 0.268 0.000 2.390 88 I HA 0.148 4.318 4.170 -0.000 0.000 0.283 88 I C -1.188 175.218 176.117 0.482 0.000 1.016 88 I CA -0.608 60.881 61.300 0.315 0.000 1.151 88 I CB 0.920 39.041 38.000 0.203 0.000 1.293 88 I HN 0.574 nan 8.210 nan 0.000 0.458 89 W N 9.995 131.429 121.300 0.224 0.000 2.335 89 W HA 0.475 5.135 4.660 -0.000 0.000 0.306 89 W C -1.087 175.579 176.519 0.246 0.000 1.216 89 W CA -1.090 56.353 57.345 0.163 0.000 1.237 89 W CB 0.653 30.157 29.460 0.075 0.000 1.243 89 W HN 0.340 nan 8.180 nan 0.000 0.493 90 F N 3.854 123.935 119.950 0.219 0.000 2.645 90 F HA 0.613 5.140 4.527 0.000 0.000 0.310 90 F C -1.101 174.782 175.800 0.138 0.000 1.102 90 F CA -1.828 56.206 58.000 0.057 0.000 0.952 90 F CB 1.168 40.164 39.000 -0.006 0.000 1.326 90 F HN 0.241 nan 8.300 nan 0.000 0.456 91 R N 1.726 122.361 120.500 0.224 0.000 2.338 91 R HA 0.255 4.595 4.340 -0.000 0.000 0.317 91 R C -1.469 175.075 176.300 0.406 0.000 0.968 91 R CA -0.590 55.618 56.100 0.179 0.000 0.849 91 R CB 0.949 31.292 30.300 0.072 0.000 1.128 91 R HN 0.820 nan 8.270 nan 0.000 0.448 92 D N 3.193 123.849 120.400 0.425 0.000 2.428 92 D HA 0.089 4.728 4.640 -0.000 0.000 0.221 92 D C 0.123 176.523 176.300 0.166 0.000 1.123 92 D CA -0.183 54.091 54.000 0.456 0.000 0.869 92 D CB 0.853 41.999 40.800 0.577 0.000 1.032 92 D HN 0.490 nan 8.370 nan 0.000 0.506 93 N N 3.014 121.750 118.700 0.059 0.000 2.409 93 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 93 N C 0.678 176.162 175.510 -0.044 0.000 1.032 93 N CA 0.670 53.714 53.050 -0.009 0.000 0.898 93 N CB 0.284 38.751 38.487 -0.033 0.000 0.971 93 N HN 0.549 nan 8.380 nan 0.000 0.441 94 M N -0.079 119.475 119.600 -0.077 0.000 2.911 94 M HA 0.171 4.651 4.480 -0.000 0.000 0.381 94 M C -0.210 176.060 176.300 -0.049 0.000 1.287 94 M CA -0.321 54.933 55.300 -0.077 0.000 0.858 94 M CB 0.543 33.071 32.600 -0.121 0.000 1.385 94 M HN -0.101 nan 8.290 nan 0.000 0.504 95 N N 1.835 120.535 118.700 0.001 0.000 2.497 95 N HA 0.150 4.890 4.740 -0.000 0.000 0.268 95 N C 0.023 175.545 175.510 0.021 0.000 1.171 95 N CA 0.508 53.583 53.050 0.042 0.000 0.948 95 N CB 0.816 39.377 38.487 0.123 0.000 1.069 95 N HN 0.438 nan 8.380 nan 0.000 0.460 96 R N 1.466 121.980 120.500 0.024 0.000 2.577 96 R HA 0.233 4.573 4.340 -0.000 0.000 0.344 96 R C 0.329 176.648 176.300 0.031 0.000 1.037 96 R CA -0.064 56.046 56.100 0.018 0.000 1.102 96 R CB 0.693 30.997 30.300 0.007 0.000 1.313 96 R HN 0.740 nan 8.270 nan 0.000 0.561 97 G N 1.277 110.107 108.800 0.049 0.000 2.798 97 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.167 97 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.167 97 G C -0.197 174.742 174.900 0.066 0.000 1.082 97 G CA -0.101 45.035 45.100 0.059 0.000 0.905 97 G HN 0.303 nan 8.290 nan 0.000 0.514 98 T N -3.081 111.525 114.554 0.086 0.000 2.739 98 T HA 0.732 5.082 4.350 -0.000 0.000 0.303 98 T C -0.593 174.158 174.700 0.085 0.000 1.389 98 T CA 0.018 62.162 62.100 0.073 0.000 1.001 98 T CB 2.179 71.071 68.868 0.040 0.000 1.436 98 T HN 0.613 nan 8.240 nan 0.000 0.500 99 T N 3.694 118.271 114.554 0.038 0.000 2.770 99 T HA 0.601 4.951 4.350 -0.000 0.000 0.297 99 T C -2.515 172.096 174.700 -0.148 0.000 0.997 99 T CA -0.841 61.226 62.100 -0.055 0.000 0.949 99 T CB 0.925 69.832 68.868 0.065 0.000 0.941 99 T HN 0.564 nan 8.240 nan 0.000 0.457 100 P HA 0.146 nan 4.420 nan 0.000 0.268 100 P C 0.331 177.581 177.300 -0.084 0.000 1.208 100 P CA -0.314 62.716 63.100 -0.116 0.000 0.777 100 P CB 0.252 31.914 31.700 -0.064 0.000 0.875 101 T N -2.244 112.286 114.554 -0.040 0.000 2.881 101 T HA 0.208 4.558 4.350 -0.000 0.000 0.278 101 T C 1.255 175.907 174.700 -0.081 0.000 0.982 101 T CA -0.661 61.418 62.100 -0.036 0.000 0.989 101 T CB 0.258 69.119 68.868 -0.012 0.000 1.058 101 T HN 0.023 nan 8.240 nan 0.000 0.529 102 V N 0.975 120.851 119.914 -0.064 0.000 2.515 102 V HA -0.022 4.098 4.120 -0.000 0.000 0.250 102 V C 2.426 178.460 176.094 -0.100 0.000 1.058 102 V CA 1.339 63.583 62.300 -0.093 0.000 1.064 102 V CB -0.839 30.956 31.823 -0.048 0.000 0.675 102 V HN 0.754 nan 8.190 nan 0.000 0.461 103 L N -0.478 120.710 121.223 -0.058 0.000 2.610 103 L HA -0.016 4.324 4.340 -0.000 0.000 0.232 103 L C 2.256 179.110 176.870 -0.026 0.000 1.149 103 L CA 0.816 55.633 54.840 -0.038 0.000 0.872 103 L CB -0.274 41.775 42.059 -0.017 0.000 0.992 103 L HN 0.416 nan 8.230 nan 0.000 0.447 104 E N -0.759 119.416 120.200 -0.041 0.000 2.250 104 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 104 E C 1.982 178.586 176.600 0.006 0.000 0.986 104 E CA 0.547 56.976 56.400 0.049 0.000 0.849 104 E CB 0.516 30.295 29.700 0.132 0.000 0.797 104 E HN 0.270 nan 8.360 nan 0.000 0.482 105 V N 0.606 120.338 119.914 -0.304 0.000 2.581 105 V HA 0.018 4.138 4.120 -0.000 0.000 0.240 105 V C 0.547 176.540 176.094 -0.167 0.000 1.054 105 V CA 0.414 62.403 62.300 -0.518 0.000 1.076 105 V CB 0.254 31.514 31.823 -0.939 0.000 0.748 105 V HN 0.089 nan 8.190 nan 0.000 0.474 106 L N 0.890 122.044 121.223 -0.115 0.000 2.343 106 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 106 L C 1.377 178.235 176.870 -0.020 0.000 1.056 106 L CA 0.409 55.233 54.840 -0.027 0.000 0.804 106 L CB 0.532 42.560 42.059 -0.052 0.000 1.203 106 L HN 0.086 nan 8.230 nan 0.000 0.440 107 N N 0.031 118.722 118.700 -0.015 0.000 2.142 107 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 107 N C -0.071 175.421 175.510 -0.029 0.000 1.023 107 N CA 1.306 54.345 53.050 -0.018 0.000 0.852 107 N CB 0.499 38.968 38.487 -0.031 0.000 0.998 107 N HN 0.775 nan 8.380 nan 0.000 0.424 108 T N -3.198 111.330 114.554 -0.043 0.000 2.903 108 T HA 0.614 4.964 4.350 -0.000 0.000 0.299 108 T C -0.595 174.079 174.700 -0.043 0.000 1.093 108 T CA -0.884 61.191 62.100 -0.041 0.000 1.002 108 T CB 1.873 70.713 68.868 -0.048 0.000 1.127 108 T HN 0.132 nan 8.240 nan 0.000 0.488 109 A N 2.739 125.541 122.820 -0.030 0.000 3.048 109 A HA 0.357 4.677 4.320 -0.000 0.000 0.264 109 A C 0.491 178.070 177.584 -0.009 0.000 1.796 109 A CA -0.432 51.593 52.037 -0.020 0.000 1.445 109 A CB -1.395 17.599 19.000 -0.010 0.000 1.074 109 A HN 0.753 nan 8.150 nan 0.000 0.621 110 N N 0.552 119.237 118.700 -0.026 0.000 2.264 110 N HA 0.299 5.038 4.740 -0.000 0.000 0.288 110 N C 0.389 175.870 175.510 -0.049 0.000 1.094 110 N CA -0.535 52.500 53.050 -0.024 0.000 0.817 110 N CB 1.222 39.647 38.487 -0.104 0.000 1.604 110 N HN 0.272 nan 8.380 nan 0.000 0.473 111 F N 1.827 121.725 119.950 -0.087 0.000 2.604 111 F HA 0.178 4.705 4.527 -0.000 0.000 0.298 111 F C 1.331 177.078 175.800 -0.089 0.000 1.131 111 F CA 0.515 58.454 58.000 -0.100 0.000 1.457 111 F CB 0.101 39.028 39.000 -0.122 0.000 1.095 111 F HN 0.289 nan 8.300 nan 0.000 0.574 112 M N 0.437 119.476 119.600 -0.935 0.000 2.441 112 M HA 0.202 4.682 4.480 -0.000 0.000 0.244 112 M C 0.780 176.853 176.300 -0.378 0.000 1.122 112 M CA -0.025 54.832 55.300 -0.739 0.000 1.041 112 M CB -0.649 31.436 32.600 -0.857 0.000 1.438 112 M HN 0.220 nan 8.290 nan 0.000 0.484 113 S N 1.065 116.588 115.700 -0.295 0.000 2.576 113 S HA 0.156 4.626 4.470 -0.000 0.000 0.276 113 S C 0.461 174.924 174.600 -0.228 0.000 1.339 113 S CA -0.225 57.849 58.200 -0.209 0.000 1.039 113 S CB 0.851 63.963 63.200 -0.146 0.000 0.902 113 S HN 0.300 nan 8.310 nan 0.000 0.516 114 Q N 1.403 121.067 119.800 -0.226 0.000 2.237 114 Q HA 0.285 4.625 4.340 -0.000 0.000 0.219 114 Q C -0.741 175.119 176.000 -0.233 0.000 0.999 114 Q CA -0.212 55.393 55.803 -0.330 0.000 0.959 114 Q CB 0.158 28.757 28.738 -0.232 0.000 1.173 114 Q HN 0.715 nan 8.270 nan 0.000 0.527 115 Y N 0.572 120.836 120.300 -0.060 0.000 2.379 115 Y HA -0.013 4.537 4.550 0.000 0.000 0.337 115 Y C 1.068 176.942 175.900 -0.045 0.000 1.238 115 Y CA -0.771 57.290 58.100 -0.064 0.000 1.405 115 Y CB 0.067 38.500 38.460 -0.045 0.000 1.310 115 Y HN 0.474 nan 8.280 nan 0.000 0.569 116 N N 4.169 122.956 118.700 0.144 0.000 2.429 116 N HA -0.012 4.728 4.740 -0.000 0.000 0.271 116 N C -1.939 173.622 175.510 0.084 0.000 1.272 116 N CA -1.238 51.858 53.050 0.076 0.000 0.921 116 N CB 0.836 39.361 38.487 0.063 0.000 1.128 116 N HN 0.278 nan 8.380 nan 0.000 0.481 117 P HA -0.098 nan 4.420 nan 0.000 0.218 117 P C 1.449 178.771 177.300 0.036 0.000 1.148 117 P CA 1.147 64.275 63.100 0.047 0.000 0.822 117 P CB 0.361 32.075 31.700 0.024 0.000 0.784 118 I N -0.303 120.283 120.570 0.028 0.000 2.286 118 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 118 I C 2.320 178.441 176.117 0.007 0.000 1.104 118 I CA 1.952 63.260 61.300 0.013 0.000 1.397 118 I CB -1.047 36.957 38.000 0.007 0.000 1.072 118 I HN 0.066 nan 8.210 nan 0.000 0.417 119 T N -1.334 113.237 114.554 0.028 0.000 3.055 119 T HA 0.019 4.369 4.350 -0.000 0.000 0.265 119 T C 1.557 176.262 174.700 0.009 0.000 1.111 119 T CA 0.619 62.723 62.100 0.007 0.000 1.118 119 T CB -0.151 68.785 68.868 0.113 0.000 0.909 119 T HN 0.184 nan 8.240 nan 0.000 0.501 120 L N 0.292 121.544 121.223 0.048 0.000 2.585 120 L HA 0.359 4.699 4.340 -0.000 0.000 0.226 120 L C 2.720 179.601 176.870 0.017 0.000 1.113 120 L CA 0.359 55.223 54.840 0.041 0.000 0.876 120 L CB -0.093 42.008 42.059 0.070 0.000 1.072 120 L HN 0.303 nan 8.230 nan 0.000 0.468 121 Q N 0.134 119.940 119.800 0.009 0.000 2.163 121 Q HA -0.183 4.157 4.340 -0.000 0.000 0.198 121 Q C 1.781 177.771 176.000 -0.017 0.000 0.954 121 Q CA 1.224 57.028 55.803 0.001 0.000 0.851 121 Q CB 0.127 28.866 28.738 0.002 0.000 0.928 121 Q HN 0.664 nan 8.270 nan 0.000 0.459 122 Q N 0.287 120.066 119.800 -0.035 0.000 2.425 122 Q HA 0.042 4.382 4.340 -0.000 0.000 0.204 122 Q C -0.495 175.461 176.000 -0.073 0.000 0.933 122 Q CA 0.188 55.959 55.803 -0.054 0.000 0.939 122 Q CB 0.253 28.950 28.738 -0.068 0.000 1.044 122 Q HN 0.098 nan 8.270 nan 0.000 0.513 123 K N 0.706 121.063 120.400 -0.071 0.000 3.393 123 K HA -0.228 4.092 4.320 -0.000 0.000 0.272 123 K C 0.205 176.713 176.600 -0.152 0.000 1.004 123 K CA 0.892 57.133 56.287 -0.076 0.000 0.764 123 K CB -1.527 30.945 32.500 -0.047 0.000 1.373 123 K HN 0.381 nan 8.250 nan 0.000 0.458 124 R N -0.052 120.277 120.500 -0.285 0.000 2.090 124 R HA 0.069 4.409 4.340 -0.000 0.000 0.228 124 R C 0.309 176.197 176.300 -0.686 0.000 1.110 124 R CA 1.339 57.085 56.100 -0.590 0.000 0.973 124 R CB 0.244 29.976 30.300 -0.947 0.000 0.869 124 R HN 0.247 nan 8.270 nan 0.000 0.440 125 F N -1.993 117.946 119.950 -0.018 0.000 2.593 125 F HA 0.410 4.936 4.527 -0.000 0.000 0.320 125 F C -0.366 175.416 175.800 -0.031 0.000 1.060 125 F CA -0.985 57.023 58.000 0.012 0.000 0.940 125 F CB 2.225 41.184 39.000 -0.069 0.000 1.268 125 F HN -0.391 nan 8.300 nan 0.000 0.475 126 T N 3.716 118.410 114.554 0.234 0.000 2.864 126 T HA 0.441 4.791 4.350 -0.000 0.000 0.299 126 T C -0.490 174.261 174.700 0.085 0.000 1.011 126 T CA -0.398 61.759 62.100 0.095 0.000 0.975 126 T CB 0.411 69.315 68.868 0.060 0.000 0.962 126 T HN 0.200 nan 8.240 nan 0.000 0.448 127 I N 5.209 125.771 120.570 -0.014 0.000 2.436 127 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 127 I C 1.346 177.463 176.117 -0.001 0.000 1.083 127 I CA 0.032 61.314 61.300 -0.030 0.000 1.372 127 I CB 0.463 38.353 38.000 -0.184 0.000 1.408 127 I HN 0.679 nan 8.210 nan 0.000 0.516 128 L N 4.879 126.088 121.223 -0.023 0.000 2.168 128 L HA 0.057 4.396 4.340 -0.000 0.000 0.203 128 L C 0.652 177.519 176.870 -0.006 0.000 1.078 128 L CA 0.842 55.589 54.840 -0.154 0.000 0.780 128 L CB -0.168 41.526 42.059 -0.607 0.000 0.939 128 L HN 0.499 nan 8.230 nan 0.000 0.451 129 K N -0.490 120.003 120.400 0.155 0.000 2.569 129 K HA 0.250 4.570 4.320 -0.000 0.000 0.259 129 K C -1.853 174.923 176.600 0.294 0.000 0.932 129 K CA -0.337 56.106 56.287 0.260 0.000 0.833 129 K CB 1.709 34.459 32.500 0.416 0.000 1.340 129 K HN -0.244 nan 8.250 nan 0.000 0.429 130 D N 3.349 123.897 120.400 0.246 0.000 2.454 130 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 130 D C -1.265 175.160 176.300 0.208 0.000 1.129 130 D CA -0.224 53.921 54.000 0.241 0.000 0.877 130 D CB 1.318 42.267 40.800 0.249 0.000 1.082 130 D HN 0.229 nan 8.370 nan 0.000 0.537 131 V N 2.695 122.754 119.914 0.241 0.000 2.459 131 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 131 V C 0.504 176.754 176.094 0.259 0.000 1.029 131 V CA -0.487 61.956 62.300 0.239 0.000 0.874 131 V CB 1.982 33.959 31.823 0.258 0.000 0.985 131 V HN 0.421 nan 8.190 nan 0.000 0.438 132 T N 6.428 121.103 114.554 0.201 0.000 2.812 132 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 132 T C -0.622 174.194 174.700 0.193 0.000 0.990 132 T CA -0.261 61.946 62.100 0.178 0.000 0.960 132 T CB 0.689 69.639 68.868 0.137 0.000 0.948 132 T HN 0.384 nan 8.240 nan 0.000 0.438 133 L N 4.365 125.730 121.223 0.236 0.000 2.349 133 L HA 0.513 4.853 4.340 -0.000 0.000 0.278 133 L C -0.129 176.879 176.870 0.230 0.000 0.996 133 L CA -0.816 54.167 54.840 0.238 0.000 0.825 133 L CB 1.498 43.740 42.059 0.305 0.000 1.243 133 L HN 0.588 nan 8.230 nan 0.000 0.412 134 N N 2.429 121.225 118.700 0.161 0.000 2.527 134 N HA 0.312 5.052 4.740 -0.000 0.000 0.236 134 N C -1.016 174.573 175.510 0.131 0.000 0.999 134 N CA -0.517 52.608 53.050 0.124 0.000 0.935 134 N CB 1.020 39.556 38.487 0.082 0.000 1.132 134 N HN 0.468 nan 8.380 nan 0.000 0.511 135 C N 1.617 121.024 119.300 0.179 0.000 2.325 135 C HA 0.471 4.931 4.460 -0.000 0.000 0.347 135 C C 0.749 175.801 174.990 0.103 0.000 1.263 135 C CA -0.552 58.564 59.018 0.165 0.000 1.806 135 C CB -0.260 27.657 27.740 0.295 0.000 2.405 135 C HN 0.554 nan 8.230 nan 0.000 0.537 136 S N 1.950 117.695 115.700 0.074 0.000 2.503 136 S HA 0.559 5.029 4.470 -0.000 0.000 0.301 136 S C 0.414 175.041 174.600 0.045 0.000 1.087 136 S CA -0.613 57.616 58.200 0.049 0.000 1.042 136 S CB 0.723 63.947 63.200 0.039 0.000 1.043 136 S HN 0.726 nan 8.310 nan 0.000 0.489 137 L N 3.427 124.671 121.223 0.035 0.000 2.611 137 L HA 0.153 4.492 4.340 -0.000 0.000 0.229 137 L C 1.385 178.269 176.870 0.023 0.000 1.137 137 L CA 0.507 55.365 54.840 0.030 0.000 0.901 137 L CB -0.108 41.966 42.059 0.025 0.000 1.098 137 L HN 0.853 nan 8.230 nan 0.000 0.456 138 T N -5.457 109.110 114.554 0.022 0.000 3.043 138 T HA 0.347 4.697 4.350 -0.000 0.000 0.272 138 T C 0.736 175.448 174.700 0.020 0.000 0.990 138 T CA 0.256 62.367 62.100 0.018 0.000 0.897 138 T CB 0.925 69.802 68.868 0.015 0.000 1.111 138 T HN 0.206 nan 8.240 nan 0.000 0.529 139 G N 0.919 109.734 108.800 0.024 0.000 3.377 139 G HA2 0.509 4.469 3.960 -0.000 0.000 0.182 139 G HA3 0.509 4.469 3.960 -0.000 0.000 0.182 139 G C -1.269 173.649 174.900 0.029 0.000 1.166 139 G CA -0.595 44.520 45.100 0.026 0.000 0.771 139 G HN 0.163 nan 8.290 nan 0.000 0.701 140 E N 1.710 121.931 120.200 0.034 0.000 2.070 140 E HA 0.245 4.595 4.350 -0.000 0.000 0.282 140 E C 0.886 177.515 176.600 0.048 0.000 1.104 140 E CA -0.042 56.380 56.400 0.037 0.000 0.876 140 E CB 1.313 31.035 29.700 0.038 0.000 1.055 140 E HN 0.433 nan 8.360 nan 0.000 0.401 141 S N 2.264 117.991 115.700 0.045 0.000 2.528 141 S HA 0.148 4.618 4.470 -0.000 0.000 0.219 141 S C 0.894 175.529 174.600 0.058 0.000 0.985 141 S CA -0.029 58.206 58.200 0.059 0.000 0.914 141 S CB 0.152 63.381 63.200 0.049 0.000 0.776 141 S HN 0.379 nan 8.310 nan 0.000 0.526 142 I N 1.624 122.215 120.570 0.036 0.000 2.466 142 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 142 I C -0.669 175.457 176.117 0.015 0.000 1.026 142 I CA -0.570 60.737 61.300 0.012 0.000 1.078 142 I CB 1.978 39.978 38.000 -0.000 0.000 1.249 142 I HN -0.041 nan 8.210 nan 0.000 0.429 143 K N 5.431 125.832 120.400 0.003 0.000 2.502 143 K HA 0.525 4.845 4.320 -0.000 0.000 0.257 143 K C -1.698 174.897 176.600 -0.008 0.000 0.938 143 K CA -0.868 55.430 56.287 0.018 0.000 0.819 143 K CB 3.167 35.700 32.500 0.056 0.000 1.333 143 K HN 0.690 nan 8.250 nan 0.000 0.434 144 D N 1.036 121.444 120.400 0.013 0.000 2.579 144 D HA 0.551 5.191 4.640 -0.000 0.000 0.257 144 D C -1.131 175.190 176.300 0.034 0.000 1.176 144 D CA -0.701 53.309 54.000 0.016 0.000 0.914 144 D CB 2.386 43.235 40.800 0.081 0.000 1.431 144 D HN 0.414 nan 8.370 nan 0.000 0.454 145 R N 0.175 120.700 120.500 0.041 0.000 2.563 145 R HA 0.525 4.865 4.340 -0.000 0.000 0.262 145 R C -1.700 174.559 176.300 -0.069 0.000 1.128 145 R CA -0.536 55.554 56.100 -0.015 0.000 0.969 145 R CB 1.010 31.303 30.300 -0.013 0.000 1.251 145 R HN 0.521 nan 8.270 nan 0.000 0.442 146 I N 5.763 126.238 120.570 -0.158 0.000 2.433 146 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 146 I C -0.525 175.538 176.117 -0.090 0.000 1.001 146 I CA -1.071 60.092 61.300 -0.229 0.000 1.119 146 I CB 1.757 39.539 38.000 -0.363 0.000 1.289 146 I HN 0.518 nan 8.210 nan 0.000 0.438 147 I N 5.067 125.603 120.570 -0.056 0.000 2.499 147 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 147 I C -0.534 175.684 176.117 0.169 0.000 1.048 147 I CA -0.328 61.030 61.300 0.095 0.000 1.062 147 I CB 2.013 40.150 38.000 0.228 0.000 1.238 147 I HN 0.471 nan 8.210 nan 0.000 0.426 148 N N 6.581 125.390 118.700 0.180 0.000 2.372 148 N HA 0.799 5.539 4.740 -0.000 0.000 0.285 148 N C -1.706 173.934 175.510 0.216 0.000 1.008 148 N CA -0.311 52.858 53.050 0.198 0.000 0.880 148 N CB 1.308 39.856 38.487 0.102 0.000 1.239 148 N HN 0.519 nan 8.380 nan 0.000 0.484 149 L N 3.314 124.704 121.223 0.280 0.000 2.434 149 L HA 0.635 4.975 4.340 -0.000 0.000 0.260 149 L C -2.276 174.733 176.870 0.233 0.000 0.983 149 L CA -2.136 52.823 54.840 0.198 0.000 0.820 149 L CB 2.580 44.679 42.059 0.067 0.000 1.361 149 L HN 0.450 nan 8.230 nan 0.000 0.410 150 P HA 0.142 nan 4.420 nan 0.000 0.269 150 P C -0.340 176.969 177.300 0.014 0.000 1.215 150 P CA -0.047 63.092 63.100 0.066 0.000 0.780 150 P CB 0.739 32.461 31.700 0.038 0.000 0.898 151 G N 0.728 109.483 108.800 -0.076 0.000 2.887 151 G HA2 0.573 4.533 3.960 -0.000 0.000 0.277 151 G HA3 0.573 4.533 3.960 -0.000 0.000 0.277 151 G C -1.032 173.794 174.900 -0.123 0.000 1.346 151 G CA -0.465 44.499 45.100 -0.227 0.000 1.058 151 G HN 0.501 nan 8.290 nan 0.000 0.535 152 Q N -1.905 117.810 119.800 -0.141 0.000 2.991 152 Q HA 0.454 4.794 4.340 -0.000 0.000 0.322 152 Q C -1.305 174.651 176.000 -0.074 0.000 0.978 152 Q CA -0.930 54.824 55.803 -0.082 0.000 0.787 152 Q CB 2.199 30.897 28.738 -0.067 0.000 1.492 152 Q HN 0.407 nan 8.270 nan 0.000 0.498 153 L N 1.106 122.298 121.223 -0.052 0.000 2.416 153 L HA 0.334 4.674 4.340 -0.000 0.000 0.272 153 L C -1.317 175.514 176.870 -0.065 0.000 1.161 153 L CA 0.161 54.976 54.840 -0.041 0.000 0.845 153 L CB 0.991 43.034 42.059 -0.027 0.000 1.119 153 L HN 0.308 nan 8.230 nan 0.000 0.464 154 V N 5.405 125.280 119.914 -0.064 0.000 2.483 154 V HA 0.502 4.622 4.120 -0.000 0.000 0.297 154 V C -0.375 175.653 176.094 -0.110 0.000 1.027 154 V CA -0.881 61.334 62.300 -0.143 0.000 0.855 154 V CB 1.560 33.278 31.823 -0.175 0.000 0.995 154 V HN 0.795 nan 8.190 nan 0.000 0.424 155 N N 2.906 121.492 118.700 -0.190 0.000 2.405 155 N HA 0.611 5.351 4.740 -0.000 0.000 0.299 155 N C -1.432 173.918 175.510 -0.266 0.000 1.075 155 N CA -0.330 52.664 53.050 -0.094 0.000 0.884 155 N CB 2.414 40.868 38.487 -0.055 0.000 1.194 155 N HN 0.538 nan 8.380 nan 0.000 0.491 156 Y N 0.124 120.396 120.300 -0.047 0.000 2.562 156 Y HA 0.361 4.911 4.550 -0.000 0.000 0.343 156 Y C 1.051 176.936 175.900 -0.024 0.000 1.025 156 Y CA -0.787 57.286 58.100 -0.044 0.000 1.082 156 Y CB 1.450 39.871 38.460 -0.065 0.000 1.264 156 Y HN 0.423 nan 8.280 nan 0.000 0.478 157 N N 0.187 118.969 118.700 0.136 0.000 2.171 157 N HA 0.278 5.018 4.740 -0.000 0.000 0.212 157 N C -0.159 175.396 175.510 0.074 0.000 1.184 157 N CA 0.217 53.315 53.050 0.078 0.000 0.888 157 N CB 1.536 40.053 38.487 0.050 0.000 1.038 157 N HN 0.871 nan 8.380 nan 0.000 0.517 158 G N -1.333 107.526 108.800 0.098 0.000 2.649 158 G HA2 0.552 4.512 3.960 -0.000 0.000 0.290 158 G HA3 0.552 4.512 3.960 -0.000 0.000 0.290 158 G C -0.407 174.512 174.900 0.032 0.000 1.426 158 G CA -0.018 45.117 45.100 0.058 0.000 0.794 158 G HN -0.004 nan 8.290 nan 0.000 0.483 159 A N -0.959 121.860 122.820 -0.002 0.000 2.252 159 A HA 0.525 4.845 4.320 -0.000 0.000 0.213 159 A C 1.388 178.941 177.584 -0.052 0.000 1.188 159 A CA 1.721 53.730 52.037 -0.047 0.000 0.863 159 A CB -0.258 18.720 19.000 -0.035 0.000 0.893 159 A HN 1.387 nan 8.150 nan 0.000 0.495 160 T N -3.786 110.759 114.554 -0.015 0.000 2.938 160 T HA 0.640 4.990 4.350 -0.000 0.000 0.285 160 T C 0.175 174.880 174.700 0.009 0.000 1.028 160 T CA -0.143 61.952 62.100 -0.009 0.000 1.005 160 T CB 1.613 70.485 68.868 0.006 0.000 1.157 160 T HN 0.584 nan 8.240 nan 0.000 0.550 161 A N 1.241 124.069 122.820 0.013 0.000 3.091 161 A HA 0.576 4.896 4.320 -0.000 0.000 0.264 161 A C 0.441 178.053 177.584 0.047 0.000 1.673 161 A CA -0.582 51.473 52.037 0.030 0.000 1.362 161 A CB -1.671 17.349 19.000 0.033 0.000 1.137 161 A HN 1.219 nan 8.150 nan 0.000 0.617 162 V N -3.234 116.712 119.914 0.054 0.000 3.102 162 V HA 0.820 4.940 4.120 -0.000 0.000 0.312 162 V C 1.060 177.200 176.094 0.077 0.000 1.135 162 V CA -0.244 62.093 62.300 0.060 0.000 1.022 162 V CB 1.061 32.914 31.823 0.050 0.000 1.056 162 V HN 0.600 nan 8.190 nan 0.000 0.436 163 A N 1.312 124.181 122.820 0.083 0.000 1.978 163 A HA 0.068 4.388 4.320 -0.000 0.000 0.220 163 A C 2.128 179.768 177.584 0.093 0.000 1.170 163 A CA 2.290 54.389 52.037 0.104 0.000 0.636 163 A CB -0.919 18.139 19.000 0.096 0.000 0.810 163 A HN 1.844 nan 8.150 nan 0.000 0.448 164 A N -0.905 121.958 122.820 0.072 0.000 2.172 164 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 164 A C 2.122 179.746 177.584 0.068 0.000 1.154 164 A CA 1.550 53.624 52.037 0.062 0.000 0.701 164 A CB -0.447 18.582 19.000 0.048 0.000 0.789 164 A HN 0.401 nan 8.150 nan 0.000 0.465 165 S N 0.421 116.171 115.700 0.083 0.000 2.528 165 S HA 0.050 4.520 4.470 -0.000 0.000 0.219 165 S C 0.530 175.199 174.600 0.115 0.000 0.985 165 S CA -0.409 57.860 58.200 0.115 0.000 0.914 165 S CB -0.179 63.101 63.200 0.134 0.000 0.776 165 S HN 0.577 nan 8.310 nan 0.000 0.526 166 N N 2.009 120.749 118.700 0.067 0.000 2.518 166 N HA 0.413 5.153 4.740 -0.000 0.000 0.266 166 N C 0.223 175.714 175.510 -0.031 0.000 1.196 166 N CA 0.394 53.439 53.050 -0.009 0.000 0.947 166 N CB 1.133 39.701 38.487 0.134 0.000 1.098 166 N HN 0.343 nan 8.380 nan 0.000 0.450 167 G N 0.750 109.457 108.800 -0.155 0.000 2.798 167 G HA2 0.504 4.464 3.960 -0.000 0.000 0.286 167 G HA3 0.504 4.464 3.960 -0.000 0.000 0.286 167 G C -2.986 171.850 174.900 -0.107 0.000 1.389 167 G CA -1.172 43.860 45.100 -0.114 0.000 0.894 167 G HN 0.262 nan 8.290 nan 0.000 0.488 168 P HA 0.249 nan 4.420 nan 0.000 0.261 168 P C 0.791 178.041 177.300 -0.083 0.000 1.203 168 P CA 1.403 64.474 63.100 -0.048 0.000 0.767 168 P CB 0.800 32.476 31.700 -0.040 0.000 0.785 169 G N 2.326 111.091 108.800 -0.058 0.000 2.192 169 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.193 169 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.193 169 G C 0.326 175.144 174.900 -0.136 0.000 0.999 169 G CA -0.116 44.934 45.100 -0.082 0.000 0.659 169 G HN 0.787 nan 8.290 nan 0.000 0.503 170 A N 1.069 123.794 122.820 -0.158 0.000 2.540 170 A HA 0.515 4.835 4.320 -0.000 0.000 0.239 170 A C 0.509 177.881 177.584 -0.354 0.000 1.061 170 A CA 0.502 52.344 52.037 -0.324 0.000 0.758 170 A CB 0.136 19.004 19.000 -0.220 0.000 0.991 170 A HN 0.624 nan 8.150 nan 0.000 0.502 171 I N 2.304 122.539 120.570 -0.558 0.000 2.359 171 I HA 0.539 4.709 4.170 -0.000 0.000 0.294 171 I C -0.374 175.222 176.117 -0.868 0.000 0.987 171 I CA -0.136 60.907 61.300 -0.428 0.000 1.225 171 I CB 0.497 38.455 38.000 -0.070 0.000 1.366 171 I HN 0.558 nan 8.210 nan 0.000 0.466 172 F N 5.113 124.788 119.950 -0.460 0.000 2.675 172 F HA 0.652 5.179 4.527 -0.000 0.000 0.324 172 F C -0.020 175.537 175.800 -0.406 0.000 1.106 172 F CA -0.821 56.834 58.000 -0.576 0.000 0.970 172 F CB 1.945 40.323 39.000 -1.037 0.000 1.385 172 F HN 0.204 nan 8.300 nan 0.000 0.489 173 M N 2.645 122.283 119.600 0.064 0.000 2.238 173 M HA 0.446 4.926 4.480 -0.000 0.000 0.278 173 M C -2.286 174.171 176.300 0.262 0.000 1.040 173 M CA -0.571 54.846 55.300 0.195 0.000 0.969 173 M CB 2.008 34.648 32.600 0.068 0.000 1.694 173 M HN 0.672 nan 8.290 nan 0.000 0.472 174 L N 4.499 125.924 121.223 0.336 0.000 2.282 174 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 174 L C -0.840 176.027 176.870 -0.004 0.000 1.033 174 L CA -0.154 54.794 54.840 0.180 0.000 0.807 174 L CB 1.160 43.299 42.059 0.134 0.000 1.209 174 L HN 0.663 nan 8.230 nan 0.000 0.423 175 Q N 6.027 125.751 119.800 -0.126 0.000 2.325 175 Q HA 0.513 4.853 4.340 -0.000 0.000 0.270 175 Q C -1.704 174.151 176.000 -0.242 0.000 1.020 175 Q CA -0.478 55.095 55.803 -0.383 0.000 0.785 175 Q CB 2.201 30.502 28.738 -0.729 0.000 1.259 175 Q HN 0.779 nan 8.270 nan 0.000 0.452 176 I N 2.035 122.443 120.570 -0.270 0.000 2.692 176 I HA 0.750 4.920 4.170 -0.000 0.000 0.293 176 I C -0.781 175.218 176.117 -0.196 0.000 1.200 176 I CA -0.398 60.815 61.300 -0.145 0.000 1.036 176 I CB 2.184 40.157 38.000 -0.045 0.000 1.258 176 I HN 0.665 nan 8.210 nan 0.000 0.421 177 G N 3.404 112.074 108.800 -0.217 0.000 2.975 177 G HA2 0.353 4.313 3.960 -0.000 0.000 0.291 177 G HA3 0.353 4.313 3.960 -0.000 0.000 0.291 177 G C -1.038 173.572 174.900 -0.483 0.000 1.334 177 G CA 0.021 44.853 45.100 -0.447 0.000 0.843 177 G HN 0.593 nan 8.290 nan 0.000 0.548 178 D N -1.499 118.470 120.400 -0.717 0.000 2.535 178 D HA 0.299 4.939 4.640 -0.000 0.000 0.229 178 D C 0.290 176.395 176.300 -0.326 0.000 1.238 178 D CA -0.025 53.640 54.000 -0.558 0.000 0.824 178 D CB 0.819 41.097 40.800 -0.869 0.000 1.045 178 D HN 0.321 nan 8.370 nan 0.000 0.500 179 S N -0.485 115.026 115.700 -0.315 0.000 2.596 179 S HA 0.566 5.036 4.470 -0.000 0.000 0.270 179 S C -0.658 173.847 174.600 -0.158 0.000 1.155 179 S CA -0.706 57.368 58.200 -0.210 0.000 0.827 179 S CB 1.005 64.067 63.200 -0.230 0.000 1.130 179 S HN 0.087 nan 8.310 nan 0.000 0.467 180 L N 2.644 123.817 121.223 -0.084 0.000 2.959 180 L HA 0.419 4.759 4.340 -0.000 0.000 0.259 180 L C 0.570 177.439 176.870 -0.001 0.000 1.185 180 L CA 0.028 54.851 54.840 -0.029 0.000 0.998 180 L CB 0.890 42.942 42.059 -0.012 0.000 1.337 180 L HN 0.477 nan 8.230 nan 0.000 0.555 181 V N -0.614 119.292 119.914 -0.013 0.000 3.523 181 V HA 0.271 4.390 4.120 -0.000 0.000 0.255 181 V C 1.488 177.621 176.094 0.064 0.000 1.226 181 V CA 0.519 62.828 62.300 0.016 0.000 1.092 181 V CB 0.608 32.430 31.823 -0.001 0.000 0.817 181 V HN 0.390 nan 8.190 nan 0.000 0.458 182 G N 0.272 109.126 108.800 0.090 0.000 2.569 182 G HA2 0.495 4.455 3.960 -0.000 0.000 0.249 182 G HA3 0.495 4.455 3.960 -0.000 0.000 0.249 182 G C -0.773 174.366 174.900 0.398 0.000 1.216 182 G CA -0.182 45.090 45.100 0.288 0.000 0.845 182 G HN 0.240 nan 8.290 nan 0.000 0.568 183 L N 0.947 122.399 121.223 0.381 0.000 2.346 183 L HA 0.601 4.941 4.340 -0.000 0.000 0.274 183 L C -0.354 176.605 176.870 0.147 0.000 1.007 183 L CA -0.978 53.980 54.840 0.196 0.000 0.818 183 L CB 1.894 43.974 42.059 0.035 0.000 1.284 183 L HN 0.740 nan 8.230 nan 0.000 0.424 184 W N 1.486 122.808 121.300 0.035 0.000 2.936 184 W HA 0.616 5.276 4.660 0.000 0.000 0.338 184 W C -1.581 174.922 176.519 -0.026 0.000 1.121 184 W CA -0.739 56.569 57.345 -0.061 0.000 1.209 184 W CB 1.464 31.020 29.460 0.159 0.000 1.420 184 W HN 0.411 nan 8.180 nan 0.000 0.516 185 D N 1.671 122.159 120.400 0.148 0.000 2.490 185 D HA 0.518 5.157 4.640 -0.000 0.000 0.232 185 D C -0.703 175.647 176.300 0.082 0.000 1.053 185 D CA -0.334 53.663 54.000 -0.005 0.000 0.914 185 D CB 2.385 43.108 40.800 -0.129 0.000 1.431 185 D HN 0.424 nan 8.370 nan 0.000 0.483 186 S N -0.858 114.864 115.700 0.037 0.000 2.547 186 S HA 0.700 5.170 4.470 -0.000 0.000 0.270 186 S C -1.116 173.472 174.600 -0.020 0.000 1.150 186 S CA -0.730 57.476 58.200 0.011 0.000 0.850 186 S CB 1.778 65.090 63.200 0.187 0.000 1.118 186 S HN 0.518 nan 8.310 nan 0.000 0.461 187 S N 1.177 116.860 115.700 -0.027 0.000 2.546 187 S HA 0.810 5.280 4.470 -0.000 0.000 0.274 187 S C -1.543 173.097 174.600 0.066 0.000 1.121 187 S CA -0.724 57.481 58.200 0.008 0.000 0.887 187 S CB 1.539 64.730 63.200 -0.015 0.000 1.094 187 S HN 1.553 nan 8.310 nan 0.000 0.474 188 Y N 0.662 120.911 120.300 -0.085 0.000 2.544 188 Y HA 0.698 5.248 4.550 -0.000 0.000 0.342 188 Y C -1.225 174.659 175.900 -0.027 0.000 1.062 188 Y CA -0.479 57.580 58.100 -0.068 0.000 1.023 188 Y CB 1.831 40.271 38.460 -0.032 0.000 1.308 188 Y HN 1.038 nan 8.280 nan 0.000 0.457 189 E N 3.907 123.722 120.200 -0.643 0.000 2.308 189 E HA 0.789 5.139 4.350 -0.000 0.000 0.275 189 E C -2.116 174.190 176.600 -0.490 0.000 0.890 189 E CA -1.000 55.150 56.400 -0.416 0.000 0.754 189 E CB 1.831 31.419 29.700 -0.187 0.000 1.207 189 E HN 0.873 nan 8.360 nan 0.000 0.426 190 A N 3.299 126.055 122.820 -0.106 0.000 2.398 190 A HA 0.577 4.897 4.320 -0.000 0.000 0.301 190 A C -1.367 176.389 177.584 0.287 0.000 1.041 190 A CA -0.601 51.510 52.037 0.123 0.000 0.711 190 A CB 1.695 20.875 19.000 0.300 0.000 1.240 190 A HN 0.308 nan 8.150 nan 0.000 0.420 191 V N 3.858 123.900 119.914 0.214 0.000 2.384 191 V HA 0.630 4.750 4.120 -0.000 0.000 0.287 191 V C -0.839 175.353 176.094 0.163 0.000 1.020 191 V CA -0.268 62.115 62.300 0.139 0.000 0.850 191 V CB 0.357 32.239 31.823 0.100 0.000 0.987 191 V HN 0.893 nan 8.190 nan 0.000 0.436 192 Y N 1.712 121.998 120.300 -0.023 0.000 2.588 192 Y HA 0.843 5.393 4.550 -0.000 0.000 0.343 192 Y C -0.054 175.756 175.900 -0.151 0.000 1.065 192 Y CA -1.248 56.799 58.100 -0.088 0.000 1.038 192 Y CB 1.293 39.735 38.460 -0.029 0.000 1.297 192 Y HN 0.560 nan 8.280 nan 0.000 0.467 193 T N -1.531 112.978 114.554 -0.075 0.000 2.934 193 T HA 0.493 4.843 4.350 -0.000 0.000 0.283 193 T C -0.796 173.951 174.700 0.078 0.000 1.005 193 T CA -0.365 61.658 62.100 -0.128 0.000 1.041 193 T CB 1.684 70.442 68.868 -0.182 0.000 1.042 193 T HN 0.782 nan 8.240 nan 0.000 0.505 194 D N -0.119 120.307 120.400 0.045 0.000 3.078 194 D HA 0.457 5.097 4.640 -0.000 0.000 0.363 194 D C 0.143 176.468 176.300 0.041 0.000 1.391 194 D CA -0.372 53.680 54.000 0.088 0.000 0.754 194 D CB -0.017 40.865 40.800 0.136 0.000 1.238 194 D HN 0.893 nan 8.370 nan 0.000 0.500 195 A N 0.000 122.836 122.820 0.027 0.000 2.254 195 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 195 A CA 0.000 52.050 52.037 0.021 0.000 0.836 195 A CB 0.000 19.012 19.000 0.020 0.000 0.831 195 A HN 0.000 nan 8.150 nan 0.000 0.486