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 1e3s_1_C DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLST AKRLVGQGAT AVLLDVPNSE GETEAKKLGG DATA SEQUENCE NCIFAPANVT SEKEVQAALT LAKEKFGRID VAVNCAGIAV AIKTYHEKKN DATA SEQUENCE QVHTLEDFQR VINVNLIGTF NVIRLVAGVM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVVTI APGLFATPXX DATA SEQUENCE XXXXXXXXXX XXSQVPFPSR LGDPAEYAHL VQMVIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.585 174.600 -0.025 0.000 1.055 7 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 7 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 8 V N 1.715 121.612 119.914 -0.029 0.000 3.483 8 V HA 0.523 4.643 4.120 -0.000 0.000 0.301 8 V C 0.652 176.725 176.094 -0.034 0.000 1.389 8 V CA -0.135 62.144 62.300 -0.034 0.000 1.101 8 V CB -0.471 31.328 31.823 -0.040 0.000 0.971 8 V HN 0.729 nan 8.190 nan 0.000 0.434 9 K N 1.512 121.896 120.400 -0.028 0.000 2.472 9 K HA 0.367 4.687 4.320 -0.000 0.000 0.280 9 K C 1.426 178.008 176.600 -0.030 0.000 1.028 9 K CA 1.266 57.537 56.287 -0.027 0.000 1.045 9 K CB 0.073 32.562 32.500 -0.018 0.000 0.902 9 K HN 0.734 nan 8.250 nan 0.000 0.478 10 G N 3.246 112.022 108.800 -0.040 0.000 2.253 10 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.251 10 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.251 10 G C 0.191 175.059 174.900 -0.053 0.000 0.998 10 G CA 0.103 45.179 45.100 -0.040 0.000 0.621 10 G HN 0.525 nan 8.290 nan 0.000 0.524 11 L N 0.979 122.168 121.223 -0.056 0.000 2.467 11 L HA 0.471 4.811 4.340 -0.000 0.000 0.270 11 L C 0.665 177.480 176.870 -0.092 0.000 1.205 11 L CA -0.480 54.325 54.840 -0.057 0.000 0.828 11 L CB 1.163 43.193 42.059 -0.047 0.000 1.101 11 L HN -0.015 nan 8.230 nan 0.000 0.479 12 V N 2.166 122.031 119.914 -0.082 0.000 2.370 12 V HA 0.591 4.711 4.120 -0.000 0.000 0.283 12 V C 0.245 176.296 176.094 -0.072 0.000 1.023 12 V CA -0.482 61.747 62.300 -0.118 0.000 0.857 12 V CB 1.279 33.066 31.823 -0.060 0.000 0.985 12 V HN 0.857 nan 8.190 nan 0.000 0.443 13 A N 4.796 127.566 122.820 -0.084 0.000 2.350 13 A HA 0.865 5.185 4.320 -0.000 0.000 0.324 13 A C -0.788 176.788 177.584 -0.014 0.000 1.118 13 A CA -0.579 51.434 52.037 -0.040 0.000 0.783 13 A CB 1.709 20.685 19.000 -0.039 0.000 1.236 13 A HN 0.613 nan 8.150 nan 0.000 0.457 14 V N 3.529 123.446 119.914 0.006 0.000 2.370 14 V HA 0.376 4.496 4.120 -0.000 0.000 0.283 14 V C -0.410 175.698 176.094 0.023 0.000 1.023 14 V CA -0.073 62.241 62.300 0.023 0.000 0.857 14 V CB 1.055 32.891 31.823 0.021 0.000 0.985 14 V HN 0.702 nan 8.190 nan 0.000 0.443 15 I N 4.868 125.460 120.570 0.036 0.000 2.390 15 I HA 0.294 4.464 4.170 -0.000 0.000 0.283 15 I C 0.615 176.760 176.117 0.047 0.000 1.016 15 I CA -0.333 60.992 61.300 0.041 0.000 1.151 15 I CB 1.984 40.012 38.000 0.046 0.000 1.293 15 I HN 0.685 nan 8.210 nan 0.000 0.458 16 T N 1.700 116.276 114.554 0.035 0.000 2.907 16 T HA 0.427 4.777 4.350 -0.000 0.000 0.298 16 T C 1.133 175.852 174.700 0.031 0.000 1.017 16 T CA 0.297 62.418 62.100 0.034 0.000 1.118 16 T CB 1.476 70.356 68.868 0.020 0.000 0.948 16 T HN 1.024 nan 8.240 nan 0.000 0.531 17 G N 1.690 110.514 108.800 0.040 0.000 2.198 17 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.260 17 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.260 17 G C 0.889 175.804 174.900 0.026 0.000 1.025 17 G CA 0.165 45.282 45.100 0.027 0.000 0.769 17 G HN 1.479 nan 8.290 nan 0.000 0.507 18 G N -0.567 108.266 108.800 0.054 0.000 2.848 18 G HA2 0.377 4.337 3.960 -0.000 0.000 0.208 18 G HA3 0.377 4.337 3.960 -0.000 0.000 0.208 18 G C 1.525 176.444 174.900 0.032 0.000 1.152 18 G CA 1.488 46.619 45.100 0.051 0.000 0.789 18 G HN 1.464 nan 8.290 nan 0.000 0.531 19 A N -0.691 122.138 122.820 0.016 0.000 2.169 19 A HA 0.539 4.859 4.320 -0.000 0.000 0.212 19 A C 1.205 178.764 177.584 -0.041 0.000 1.153 19 A CA 0.955 52.965 52.037 -0.045 0.000 0.756 19 A CB 0.116 19.063 19.000 -0.088 0.000 0.813 19 A HN 0.367 nan 8.150 nan 0.000 0.471 20 S N -3.916 111.770 115.700 -0.024 0.000 2.625 20 S HA 0.547 5.017 4.470 -0.000 0.000 0.271 20 S C 0.765 175.347 174.600 -0.030 0.000 1.161 20 S CA 0.387 58.571 58.200 -0.027 0.000 0.820 20 S CB 0.738 63.922 63.200 -0.027 0.000 1.137 20 S HN 1.785 nan 8.310 nan 0.000 0.470 21 G N 2.205 110.988 108.800 -0.028 0.000 2.698 21 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.337 21 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.337 21 G C 0.961 175.823 174.900 -0.063 0.000 1.286 21 G CA 0.966 46.043 45.100 -0.039 0.000 1.000 21 G HN 0.951 nan 8.290 nan 0.000 0.547 22 L N 1.240 122.367 121.223 -0.160 0.000 2.046 22 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 22 L C 3.326 180.125 176.870 -0.119 0.000 1.077 22 L CA 1.767 56.443 54.840 -0.273 0.000 0.747 22 L CB -1.092 40.506 42.059 -0.767 0.000 0.896 22 L HN 0.673 nan 8.230 nan 0.000 0.432 23 G N 0.360 109.106 108.800 -0.090 0.000 2.402 23 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 23 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 23 G C 1.595 176.509 174.900 0.024 0.000 1.162 23 G CA 0.687 45.786 45.100 -0.002 0.000 0.777 23 G HN 0.213 nan 8.290 nan 0.000 0.539 24 L N 1.007 122.234 121.223 0.007 0.000 2.017 24 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 24 L C 2.842 179.730 176.870 0.031 0.000 1.073 24 L CA 2.510 57.359 54.840 0.015 0.000 0.745 24 L CB -0.825 41.234 42.059 -0.000 0.000 0.894 24 L HN 0.214 nan 8.230 nan 0.000 0.432 25 S N -1.597 114.127 115.700 0.040 0.000 2.383 25 S HA -0.207 4.262 4.470 -0.000 0.000 0.229 25 S C 1.886 176.536 174.600 0.084 0.000 1.030 25 S CA 1.858 60.097 58.200 0.065 0.000 1.002 25 S CB -0.464 62.787 63.200 0.085 0.000 0.829 25 S HN 0.693 nan 8.310 nan 0.000 0.467 26 T N 1.807 116.425 114.554 0.107 0.000 2.777 26 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 26 T C 2.071 176.804 174.700 0.055 0.000 1.040 26 T CA 1.272 63.435 62.100 0.105 0.000 1.141 26 T CB -0.643 68.316 68.868 0.152 0.000 0.868 26 T HN 0.524 nan 8.240 nan 0.000 0.444 27 A N 1.824 124.672 122.820 0.046 0.000 1.877 27 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 27 A C 2.250 179.846 177.584 0.020 0.000 1.186 27 A CA 1.571 53.624 52.037 0.027 0.000 0.620 27 A CB -0.452 18.566 19.000 0.030 0.000 0.822 27 A HN 0.449 nan 8.150 nan 0.000 0.443 28 K N -0.784 119.632 120.400 0.026 0.000 2.020 28 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 28 K C 2.425 179.038 176.600 0.022 0.000 1.050 28 K CA 1.803 58.104 56.287 0.023 0.000 0.929 28 K CB -0.235 32.282 32.500 0.027 0.000 0.714 28 K HN 0.451 nan 8.250 nan 0.000 0.443 29 R N 1.139 121.657 120.500 0.031 0.000 2.073 29 R HA -0.116 4.223 4.340 -0.000 0.000 0.234 29 R C 2.336 178.642 176.300 0.011 0.000 1.134 29 R CA 1.337 57.454 56.100 0.029 0.000 0.952 29 R CB -0.255 30.071 30.300 0.043 0.000 0.850 29 R HN 0.143 nan 8.270 nan 0.000 0.433 30 L N 0.084 121.308 121.223 0.002 0.000 2.017 30 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 30 L C 2.471 179.326 176.870 -0.025 0.000 1.073 30 L CA 0.996 55.826 54.840 -0.017 0.000 0.745 30 L CB -0.474 41.570 42.059 -0.024 0.000 0.894 30 L HN 0.096 nan 8.230 nan 0.000 0.432 31 V N 0.480 120.381 119.914 -0.022 0.000 2.407 31 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 31 V C 2.638 178.723 176.094 -0.015 0.000 1.055 31 V CA 1.907 64.191 62.300 -0.027 0.000 1.049 31 V CB -1.231 30.581 31.823 -0.019 0.000 0.662 31 V HN 0.584 nan 8.190 nan 0.000 0.455 32 G N -0.949 107.848 108.800 -0.004 0.000 2.448 32 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 32 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 32 G C 1.337 176.236 174.900 -0.001 0.000 1.127 32 G CA 0.391 45.492 45.100 0.002 0.000 0.766 32 G HN 0.509 nan 8.290 nan 0.000 0.552 33 Q N -0.176 119.620 119.800 -0.007 0.000 2.280 33 Q HA 0.216 4.556 4.340 -0.000 0.000 0.201 33 Q C 1.477 177.466 176.000 -0.017 0.000 0.890 33 Q CA 0.533 56.331 55.803 -0.009 0.000 0.947 33 Q CB 0.708 29.439 28.738 -0.011 0.000 1.081 33 Q HN 0.543 nan 8.270 nan 0.000 0.502 34 G N 0.505 109.292 108.800 -0.022 0.000 2.131 34 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.223 34 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.223 34 G C 0.260 175.131 174.900 -0.049 0.000 0.990 34 G CA 0.112 45.194 45.100 -0.029 0.000 0.671 34 G HN 0.554 nan 8.290 nan 0.000 0.521 35 A N -0.342 122.441 122.820 -0.061 0.000 2.248 35 A HA 0.961 5.281 4.320 -0.000 0.000 0.316 35 A C 0.705 178.201 177.584 -0.147 0.000 1.101 35 A CA 0.647 52.628 52.037 -0.093 0.000 0.875 35 A CB 0.752 19.703 19.000 -0.082 0.000 1.207 35 A HN 1.655 nan 8.150 nan 0.000 0.504 36 T N -1.762 112.648 114.554 -0.240 0.000 2.859 36 T HA 0.743 5.093 4.350 -0.000 0.000 0.281 36 T C -0.367 174.131 174.700 -0.336 0.000 1.005 36 T CA 0.004 61.852 62.100 -0.419 0.000 1.025 36 T CB 1.509 69.834 68.868 -0.905 0.000 0.977 36 T HN 1.645 nan 8.240 nan 0.000 0.458 37 A N 2.007 124.674 122.820 -0.256 0.000 2.414 37 A HA 0.733 5.053 4.320 -0.000 0.000 0.306 37 A C -0.841 176.745 177.584 0.003 0.000 1.054 37 A CA -0.850 51.125 52.037 -0.103 0.000 0.724 37 A CB 1.794 20.773 19.000 -0.036 0.000 1.267 37 A HN 0.842 nan 8.150 nan 0.000 0.418 38 V N 3.444 123.393 119.914 0.059 0.000 2.350 38 V HA 0.305 4.425 4.120 -0.000 0.000 0.285 38 V C -0.349 175.812 176.094 0.112 0.000 1.014 38 V CA -0.250 62.129 62.300 0.133 0.000 0.831 38 V CB 1.120 33.033 31.823 0.150 0.000 1.000 38 V HN 0.732 nan 8.190 nan 0.000 0.433 39 L N 6.066 127.385 121.223 0.160 0.000 2.278 39 L HA 0.479 4.819 4.340 -0.000 0.000 0.287 39 L C -0.235 176.763 176.870 0.213 0.000 1.072 39 L CA -0.101 54.854 54.840 0.192 0.000 0.819 39 L CB 0.823 43.027 42.059 0.241 0.000 1.176 39 L HN 0.491 nan 8.230 nan 0.000 0.435 40 L N 4.592 125.893 121.223 0.130 0.000 2.262 40 L HA 0.532 4.872 4.340 -0.000 0.000 0.288 40 L C -0.805 176.143 176.870 0.130 0.000 1.035 40 L CA 0.173 55.059 54.840 0.076 0.000 0.820 40 L CB 0.819 42.892 42.059 0.024 0.000 1.204 40 L HN 0.656 nan 8.230 nan 0.000 0.424 41 D N 2.373 122.897 120.400 0.208 0.000 2.665 41 D HA 0.249 4.889 4.640 -0.000 0.000 0.287 41 D C -1.049 175.398 176.300 0.246 0.000 1.266 41 D CA -0.250 53.889 54.000 0.232 0.000 0.830 41 D CB 2.535 43.490 40.800 0.258 0.000 1.356 41 D HN 0.301 nan 8.370 nan 0.000 0.437 42 V N -0.444 119.575 119.914 0.176 0.000 3.051 42 V HA 0.321 4.441 4.120 -0.000 0.000 0.306 42 V C -1.781 174.450 176.094 0.228 0.000 1.083 42 V CA -0.793 61.594 62.300 0.145 0.000 1.104 42 V CB 0.709 32.581 31.823 0.081 0.000 1.027 42 V HN 0.480 nan 8.190 nan 0.000 0.483 43 P HA -0.121 nan 4.420 nan 0.000 0.218 43 P C 1.372 178.757 177.300 0.142 0.000 1.148 43 P CA 1.781 65.000 63.100 0.199 0.000 0.822 43 P CB -0.111 31.654 31.700 0.108 0.000 0.784 44 N N -0.316 118.435 118.700 0.084 0.000 2.515 44 N HA -0.034 4.706 4.740 -0.000 0.000 0.185 44 N C 0.433 175.950 175.510 0.013 0.000 1.109 44 N CA -0.043 53.032 53.050 0.040 0.000 0.903 44 N CB 0.114 38.619 38.487 0.030 0.000 0.969 44 N HN 0.160 nan 8.380 nan 0.000 0.450 45 S N -0.115 115.592 115.700 0.012 0.000 2.661 45 S HA 0.156 4.626 4.470 -0.000 0.000 0.265 45 S C 0.624 175.141 174.600 -0.139 0.000 1.225 45 S CA -0.532 57.638 58.200 -0.051 0.000 0.986 45 S CB 0.959 64.132 63.200 -0.045 0.000 1.008 45 S HN 0.084 nan 8.310 nan 0.000 0.565 46 E N 0.307 120.407 120.200 -0.167 0.000 2.368 46 E HA 0.160 4.510 4.350 -0.000 0.000 0.188 46 E C 1.650 178.038 176.600 -0.355 0.000 1.061 46 E CA 0.182 56.459 56.400 -0.205 0.000 0.933 46 E CB -0.560 29.064 29.700 -0.126 0.000 1.091 46 E HN 0.841 nan 8.360 nan 0.000 0.458 47 G N 1.715 110.113 108.800 -0.670 0.000 2.476 47 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 47 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 47 G C 1.563 175.934 174.900 -0.883 0.000 1.164 47 G CA 1.043 45.509 45.100 -1.058 0.000 0.768 47 G HN 0.318 nan 8.290 nan 0.000 0.560 48 E N 0.278 119.950 120.200 -0.879 0.000 2.051 48 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 48 E C 2.641 179.164 176.600 -0.129 0.000 0.991 48 E CA 2.206 58.457 56.400 -0.248 0.000 0.799 48 E CB -0.584 29.087 29.700 -0.048 0.000 0.748 48 E HN 0.412 nan 8.360 nan 0.000 0.449 49 T N -1.284 113.182 114.554 -0.146 0.000 2.951 49 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 49 T C 1.503 176.162 174.700 -0.069 0.000 1.073 49 T CA 0.968 63.021 62.100 -0.078 0.000 1.134 49 T CB -0.232 68.599 68.868 -0.062 0.000 0.884 49 T HN 0.076 nan 8.240 nan 0.000 0.479 50 E N 1.354 121.494 120.200 -0.100 0.000 2.106 50 E HA 0.075 4.424 4.350 -0.000 0.000 0.192 50 E C 2.563 179.147 176.600 -0.026 0.000 0.984 50 E CA 1.196 57.560 56.400 -0.061 0.000 0.806 50 E CB -0.659 28.997 29.700 -0.074 0.000 0.750 50 E HN 0.721 nan 8.360 nan 0.000 0.458 51 A N 1.630 124.438 122.820 -0.019 0.000 1.930 51 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 51 A C 2.146 179.756 177.584 0.043 0.000 1.175 51 A CA 1.647 53.709 52.037 0.043 0.000 0.627 51 A CB -0.334 18.733 19.000 0.112 0.000 0.815 51 A HN 0.132 nan 8.150 nan 0.000 0.443 52 K N -0.002 120.413 120.400 0.025 0.000 2.062 52 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 52 K C 1.879 178.489 176.600 0.017 0.000 1.051 52 K CA 1.467 57.769 56.287 0.025 0.000 0.941 52 K CB -0.166 32.344 32.500 0.016 0.000 0.719 52 K HN 0.408 nan 8.250 nan 0.000 0.440 53 K N 0.516 120.920 120.400 0.006 0.000 2.147 53 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 53 K C 1.899 178.506 176.600 0.011 0.000 1.049 53 K CA 1.019 57.309 56.287 0.005 0.000 0.936 53 K CB -0.002 32.496 32.500 -0.003 0.000 0.722 53 K HN 0.176 nan 8.250 nan 0.000 0.446 54 L N -0.118 121.114 121.223 0.016 0.000 2.554 54 L HA 0.030 4.370 4.340 -0.000 0.000 0.226 54 L C 0.912 177.797 176.870 0.026 0.000 1.137 54 L CA 0.138 54.990 54.840 0.019 0.000 0.863 54 L CB -0.187 41.885 42.059 0.021 0.000 0.985 54 L HN 0.400 nan 8.230 nan 0.000 0.451 55 G N -0.981 107.838 108.800 0.032 0.000 2.610 55 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.304 55 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.304 55 G C 0.530 175.465 174.900 0.058 0.000 1.309 55 G CA -0.465 44.658 45.100 0.038 0.000 0.906 55 G HN 0.130 nan 8.290 nan 0.000 0.521 56 G N -0.636 108.201 108.800 0.063 0.000 2.598 56 G HA2 0.034 3.994 3.960 -0.000 0.000 0.215 56 G HA3 0.034 3.994 3.960 -0.000 0.000 0.215 56 G C 1.047 176.031 174.900 0.140 0.000 1.131 56 G CA 1.282 46.438 45.100 0.092 0.000 0.785 56 G HN 0.622 nan 8.290 nan 0.000 0.539 57 N N -0.310 118.445 118.700 0.092 0.000 2.313 57 N HA 0.088 4.828 4.740 -0.000 0.000 0.207 57 N C -0.674 174.849 175.510 0.020 0.000 1.141 57 N CA 0.005 53.086 53.050 0.052 0.000 0.830 57 N CB 0.401 38.869 38.487 -0.033 0.000 1.008 57 N HN 0.176 nan 8.380 nan 0.000 0.481 58 C N 1.537 120.899 119.300 0.103 0.000 2.432 58 C HA 0.643 5.103 4.460 -0.000 0.000 0.334 58 C C -0.321 174.772 174.990 0.172 0.000 1.155 58 C CA -0.996 58.086 59.018 0.106 0.000 1.335 58 C CB -0.897 26.879 27.740 0.061 0.000 1.964 58 C HN 0.344 nan 8.230 nan 0.000 0.444 59 I N 2.133 122.840 120.570 0.228 0.000 2.910 59 I HA 0.781 4.950 4.170 -0.000 0.000 0.310 59 I C -1.186 175.077 176.117 0.243 0.000 1.043 59 I CA -0.732 60.697 61.300 0.215 0.000 1.053 59 I CB 1.831 39.945 38.000 0.190 0.000 1.242 59 I HN 0.523 nan 8.210 nan 0.000 0.452 60 F N 3.470 123.452 119.950 0.054 0.000 2.436 60 F HA 0.803 5.330 4.527 -0.000 0.000 0.340 60 F C -0.524 175.293 175.800 0.029 0.000 1.113 60 F CA -1.187 56.835 58.000 0.038 0.000 1.022 60 F CB 1.577 40.593 39.000 0.026 0.000 1.128 60 F HN 0.667 nan 8.300 nan 0.000 0.466 61 A N 8.149 130.645 122.820 -0.540 0.000 2.409 61 A HA 0.571 4.891 4.320 -0.000 0.000 0.300 61 A C -2.876 174.240 177.584 -0.779 0.000 1.273 61 A CA -1.660 50.040 52.037 -0.561 0.000 0.774 61 A CB 0.052 18.922 19.000 -0.218 0.000 1.144 61 A HN 0.488 nan 8.150 nan 0.000 0.472 62 P HA 0.384 nan 4.420 nan 0.000 0.266 62 P C -0.305 176.858 177.300 -0.228 0.000 1.215 62 P CA 0.503 63.272 63.100 -0.553 0.000 0.763 62 P CB 1.152 32.635 31.700 -0.362 0.000 0.806 63 A N 3.250 126.005 122.820 -0.110 0.000 2.594 63 A HA 0.403 4.723 4.320 -0.000 0.000 0.296 63 A C -1.131 176.447 177.584 -0.010 0.000 1.056 63 A CA -0.726 51.278 52.037 -0.056 0.000 0.693 63 A CB 1.119 20.081 19.000 -0.064 0.000 1.278 63 A HN 0.518 nan 8.150 nan 0.000 0.408 64 N N 1.372 120.069 118.700 -0.004 0.000 2.426 64 N HA 0.276 5.016 4.740 -0.000 0.000 0.275 64 N C 1.313 176.825 175.510 0.003 0.000 1.019 64 N CA 0.350 53.404 53.050 0.008 0.000 0.941 64 N CB 1.825 40.318 38.487 0.009 0.000 1.123 64 N HN 1.004 nan 8.380 nan 0.000 0.486 65 V N 1.575 121.494 119.914 0.007 0.000 2.867 65 V HA -0.130 3.990 4.120 -0.000 0.000 0.260 65 V C 1.907 178.005 176.094 0.007 0.000 1.099 65 V CA 2.015 64.317 62.300 0.004 0.000 1.122 65 V CB -1.487 30.340 31.823 0.006 0.000 0.708 65 V HN 0.783 nan 8.190 nan 0.000 0.490 66 T N -2.444 112.116 114.554 0.010 0.000 3.088 66 T HA 0.065 4.415 4.350 -0.000 0.000 0.259 66 T C 1.093 175.800 174.700 0.012 0.000 1.122 66 T CA 0.824 62.933 62.100 0.015 0.000 1.095 66 T CB -0.244 68.633 68.868 0.016 0.000 0.930 66 T HN 0.588 nan 8.240 nan 0.000 0.508 67 S N 1.878 117.581 115.700 0.005 0.000 2.422 67 S HA 0.188 4.658 4.470 -0.000 0.000 0.298 67 S C 1.245 175.843 174.600 -0.004 0.000 1.118 67 S CA -0.684 57.517 58.200 0.002 0.000 1.083 67 S CB 0.869 64.068 63.200 -0.002 0.000 0.971 67 S HN 0.607 nan 8.310 nan 0.000 0.478 68 E N 4.579 124.778 120.200 -0.002 0.000 2.268 68 E HA -0.150 4.199 4.350 -0.000 0.000 0.195 68 E C 1.313 177.904 176.600 -0.015 0.000 0.995 68 E CA 0.829 57.224 56.400 -0.009 0.000 0.836 68 E CB -0.066 29.631 29.700 -0.004 0.000 0.763 68 E HN 0.671 nan 8.360 nan 0.000 0.491 69 K N 0.969 121.362 120.400 -0.012 0.000 2.062 69 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 69 K C 2.095 178.681 176.600 -0.023 0.000 1.051 69 K CA 1.553 57.831 56.287 -0.016 0.000 0.941 69 K CB 0.017 32.509 32.500 -0.013 0.000 0.719 69 K HN 0.189 nan 8.250 nan 0.000 0.440 70 E N 0.475 120.661 120.200 -0.024 0.000 2.106 70 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 70 E C 2.021 178.598 176.600 -0.039 0.000 0.984 70 E CA 0.914 57.294 56.400 -0.033 0.000 0.806 70 E CB 0.078 29.759 29.700 -0.031 0.000 0.750 70 E HN 0.019 nan 8.360 nan 0.000 0.458 71 V N 1.143 121.038 119.914 -0.031 0.000 2.323 71 V HA -0.259 3.861 4.120 -0.000 0.000 0.244 71 V C 2.441 178.513 176.094 -0.036 0.000 1.041 71 V CA 1.902 64.181 62.300 -0.034 0.000 1.025 71 V CB -0.415 31.389 31.823 -0.031 0.000 0.656 71 V HN 0.187 nan 8.190 nan 0.000 0.451 72 Q N 0.720 120.500 119.800 -0.033 0.000 2.112 72 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 72 Q C 2.071 178.050 176.000 -0.034 0.000 0.987 72 Q CA 2.407 58.191 55.803 -0.032 0.000 0.858 72 Q CB -0.560 28.161 28.738 -0.028 0.000 0.905 72 Q HN 0.609 nan 8.270 nan 0.000 0.420 73 A N -0.136 122.662 122.820 -0.038 0.000 1.969 73 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 73 A C 2.232 179.785 177.584 -0.051 0.000 1.169 73 A CA 1.553 53.564 52.037 -0.043 0.000 0.635 73 A CB -0.955 18.017 19.000 -0.046 0.000 0.810 73 A HN 0.521 nan 8.150 nan 0.000 0.445 74 A N -0.122 122.665 122.820 -0.055 0.000 1.898 74 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 74 A C 2.117 179.680 177.584 -0.036 0.000 1.181 74 A CA 1.321 53.322 52.037 -0.060 0.000 0.620 74 A CB -0.531 18.429 19.000 -0.067 0.000 0.819 74 A HN 0.458 nan 8.150 nan 0.000 0.442 75 L N -0.743 120.463 121.223 -0.028 0.000 2.093 75 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 75 L C 2.727 179.589 176.870 -0.014 0.000 1.085 75 L CA 1.674 56.505 54.840 -0.015 0.000 0.755 75 L CB -1.021 41.026 42.059 -0.020 0.000 0.904 75 L HN 0.319 nan 8.230 nan 0.000 0.435 76 T N 0.476 115.015 114.554 -0.025 0.000 2.746 76 T HA -0.195 4.154 4.350 -0.000 0.000 0.267 76 T C 1.854 176.532 174.700 -0.036 0.000 1.039 76 T CA 1.387 63.470 62.100 -0.028 0.000 1.142 76 T CB -0.260 68.589 68.868 -0.031 0.000 0.866 76 T HN 0.139 nan 8.240 nan 0.000 0.444 77 L N 1.455 122.651 121.223 -0.045 0.000 2.046 77 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 77 L C 2.562 179.391 176.870 -0.067 0.000 1.077 77 L CA 1.898 56.699 54.840 -0.065 0.000 0.747 77 L CB -1.009 41.006 42.059 -0.072 0.000 0.896 77 L HN 0.214 nan 8.230 nan 0.000 0.432 78 A N -0.724 122.091 122.820 -0.010 0.000 1.902 78 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 78 A C 2.475 180.101 177.584 0.069 0.000 1.181 78 A CA 1.902 53.982 52.037 0.072 0.000 0.623 78 A CB -0.622 18.451 19.000 0.122 0.000 0.818 78 A HN 0.472 nan 8.150 nan 0.000 0.443 79 K N -0.335 120.084 120.400 0.032 0.000 2.057 79 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 79 K C 1.960 178.557 176.600 -0.005 0.000 1.049 79 K CA 1.701 58.005 56.287 0.029 0.000 0.931 79 K CB -0.155 32.352 32.500 0.011 0.000 0.714 79 K HN 0.652 nan 8.250 nan 0.000 0.440 80 E N 0.205 120.378 120.200 -0.045 0.000 2.047 80 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 80 E C 2.133 178.655 176.600 -0.131 0.000 0.987 80 E CA 0.805 57.163 56.400 -0.070 0.000 0.799 80 E CB 0.100 29.756 29.700 -0.072 0.000 0.752 80 E HN 0.080 nan 8.360 nan 0.000 0.449 81 K N 0.141 120.394 120.400 -0.246 0.000 2.026 81 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 81 K C 1.503 177.762 176.600 -0.568 0.000 1.048 81 K CA 1.253 57.237 56.287 -0.505 0.000 0.929 81 K CB -0.024 31.967 32.500 -0.849 0.000 0.713 81 K HN 0.115 nan 8.250 nan 0.000 0.439 82 F N -1.367 118.580 119.950 -0.005 0.000 2.704 82 F HA 0.230 4.757 4.527 -0.000 0.000 0.304 82 F C 1.545 177.343 175.800 -0.004 0.000 1.094 82 F CA 0.424 58.422 58.000 -0.003 0.000 1.275 82 F CB 0.676 39.675 39.000 -0.002 0.000 1.073 82 F HN 0.249 nan 8.300 nan 0.000 0.586 83 G N 1.100 109.968 108.800 0.112 0.000 2.317 83 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.227 83 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.227 83 G C 0.521 175.458 174.900 0.061 0.000 1.042 83 G CA 0.150 45.292 45.100 0.071 0.000 0.623 83 G HN 0.543 nan 8.290 nan 0.000 0.509 84 R N -1.189 119.361 120.500 0.084 0.000 2.764 84 R HA 0.753 5.093 4.340 -0.000 0.000 0.276 84 R C -1.651 174.685 176.300 0.060 0.000 1.021 84 R CA -1.111 55.022 56.100 0.053 0.000 0.870 84 R CB 0.568 30.889 30.300 0.035 0.000 1.293 84 R HN 0.367 nan 8.270 nan 0.000 0.469 85 I N 1.047 121.637 120.570 0.033 0.000 2.478 85 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 85 I C -0.407 175.713 176.117 0.005 0.000 1.042 85 I CA -0.662 60.652 61.300 0.023 0.000 1.067 85 I CB 2.200 40.211 38.000 0.018 0.000 1.233 85 I HN 0.688 nan 8.210 nan 0.000 0.431 86 D N 4.221 124.619 120.400 -0.005 0.000 2.379 86 D HA 0.161 4.801 4.640 -0.000 0.000 0.218 86 D C 0.201 176.492 176.300 -0.016 0.000 1.006 86 D CA 1.048 55.041 54.000 -0.012 0.000 0.893 86 D CB 1.492 42.282 40.800 -0.018 0.000 1.019 86 D HN 0.147 nan 8.370 nan 0.000 0.503 87 V N 0.656 120.559 119.914 -0.018 0.000 2.841 87 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 87 V C -0.917 175.168 176.094 -0.014 0.000 1.090 87 V CA -0.990 61.298 62.300 -0.020 0.000 0.930 87 V CB 2.146 33.954 31.823 -0.026 0.000 1.014 87 V HN 0.105 nan 8.190 nan 0.000 0.425 88 A N 3.586 126.398 122.820 -0.013 0.000 2.356 88 A HA 0.889 5.209 4.320 -0.000 0.000 0.310 88 A C -1.224 176.360 177.584 -0.000 0.000 1.075 88 A CA -0.550 51.483 52.037 -0.007 0.000 0.746 88 A CB 1.823 20.814 19.000 -0.015 0.000 1.221 88 A HN 0.728 nan 8.150 nan 0.000 0.443 89 V N 3.679 123.601 119.914 0.013 0.000 2.407 89 V HA 0.302 4.422 4.120 -0.000 0.000 0.291 89 V C -0.502 175.614 176.094 0.037 0.000 1.018 89 V CA -0.954 61.366 62.300 0.032 0.000 0.842 89 V CB 1.546 33.401 31.823 0.053 0.000 0.996 89 V HN 0.850 nan 8.190 nan 0.000 0.426 90 N N 3.227 121.948 118.700 0.035 0.000 2.437 90 N HA 0.234 4.974 4.740 -0.000 0.000 0.243 90 N C 0.144 175.668 175.510 0.024 0.000 1.041 90 N CA -0.154 52.910 53.050 0.023 0.000 0.940 90 N CB 1.619 40.113 38.487 0.012 0.000 1.133 90 N HN 0.697 nan 8.380 nan 0.000 0.506 91 C N 0.461 119.766 119.300 0.008 0.000 3.403 91 C HA 0.299 4.759 4.460 -0.000 0.000 0.317 91 C C 1.354 176.324 174.990 -0.032 0.000 1.346 91 C CA -0.474 58.524 59.018 -0.033 0.000 1.743 91 C CB -0.640 27.061 27.740 -0.064 0.000 2.308 91 C HN 0.733 nan 8.230 nan 0.000 0.675 92 A N 1.204 124.018 122.820 -0.009 0.000 2.548 92 A HA 0.495 4.815 4.320 -0.000 0.000 0.247 92 A C 0.566 178.148 177.584 -0.003 0.000 1.067 92 A CA 1.388 53.424 52.037 -0.001 0.000 0.757 92 A CB -0.471 18.535 19.000 0.010 0.000 0.996 92 A HN 0.796 nan 8.150 nan 0.000 0.504 93 G N 0.896 109.699 108.800 0.006 0.000 2.547 93 G HA2 0.576 4.536 3.960 -0.000 0.000 0.291 93 G HA3 0.576 4.536 3.960 -0.000 0.000 0.291 93 G C -0.843 174.084 174.900 0.046 0.000 1.471 93 G CA -0.108 45.006 45.100 0.023 0.000 0.798 93 G HN 1.497 nan 8.290 nan 0.000 0.504 94 I N -2.227 118.389 120.570 0.077 0.000 3.145 94 I HA 0.997 5.167 4.170 -0.000 0.000 0.313 94 I C -0.203 175.991 176.117 0.128 0.000 1.122 94 I CA -1.583 59.759 61.300 0.070 0.000 0.987 94 I CB 2.237 40.262 38.000 0.040 0.000 1.236 94 I HN 1.097 nan 8.210 nan 0.000 0.453 95 A N 1.792 124.635 122.820 0.038 0.000 2.587 95 A HA 0.895 5.215 4.320 -0.000 0.000 0.293 95 A C -0.922 176.633 177.584 -0.049 0.000 1.087 95 A CA -0.366 51.648 52.037 -0.039 0.000 0.692 95 A CB 1.866 20.671 19.000 -0.326 0.000 1.291 95 A HN 1.520 nan 8.150 nan 0.000 0.407 96 V N -3.016 116.871 119.914 -0.045 0.000 3.159 96 V HA 0.986 5.106 4.120 -0.000 0.000 0.308 96 V C -0.309 175.760 176.094 -0.042 0.000 1.190 96 V CA -0.376 61.907 62.300 -0.030 0.000 1.037 96 V CB 1.628 33.454 31.823 0.004 0.000 1.060 96 V HN 2.268 nan 8.190 nan 0.000 0.437 97 A N 3.198 125.993 122.820 -0.042 0.000 2.646 97 A HA 0.889 5.209 4.320 -0.000 0.000 0.312 97 A C -0.849 176.713 177.584 -0.036 0.000 1.245 97 A CA -0.299 51.717 52.037 -0.036 0.000 0.755 97 A CB -0.002 18.965 19.000 -0.055 0.000 1.132 97 A HN 0.954 nan 8.150 nan 0.000 0.458 98 I N 1.938 122.502 120.570 -0.009 0.000 2.548 98 I HA 0.263 4.432 4.170 -0.000 0.000 0.287 98 I C -0.110 176.056 176.117 0.082 0.000 1.103 98 I CA -0.626 60.643 61.300 -0.052 0.000 1.049 98 I CB 2.371 40.191 38.000 -0.300 0.000 1.232 98 I HN 0.470 nan 8.210 nan 0.000 0.429 99 K N 2.931 123.359 120.400 0.047 0.000 2.276 99 K HA 0.190 4.510 4.320 -0.000 0.000 0.259 99 K C 0.891 177.629 176.600 0.230 0.000 1.001 99 K CA -0.204 56.144 56.287 0.101 0.000 0.927 99 K CB 0.739 33.239 32.500 0.000 0.000 0.969 99 K HN 0.562 nan 8.250 nan 0.000 0.490 100 T N 0.473 115.157 114.554 0.216 0.000 2.746 100 T HA -0.182 4.167 4.350 -0.000 0.000 0.267 100 T C -0.184 174.680 174.700 0.274 0.000 1.039 100 T CA 1.467 63.693 62.100 0.210 0.000 1.142 100 T CB -0.187 68.751 68.868 0.117 0.000 0.866 100 T HN 0.542 nan 8.240 nan 0.000 0.444 101 Y N 0.800 121.161 120.300 0.101 0.000 2.482 101 Y HA 0.472 5.022 4.550 -0.000 0.000 0.334 101 Y C -1.475 174.513 175.900 0.146 0.000 1.091 101 Y CA -1.815 56.348 58.100 0.105 0.000 1.027 101 Y CB 1.234 39.735 38.460 0.068 0.000 1.306 101 Y HN 0.039 nan 8.280 nan 0.000 0.446 102 H N 5.136 123.803 119.070 -0.671 0.000 2.638 102 H HA 0.311 4.866 4.556 -0.000 0.000 0.317 102 H C 0.532 175.394 175.328 -0.776 0.000 1.006 102 H CA -0.216 55.523 56.048 -0.515 0.000 1.222 102 H CB 1.490 31.094 29.762 -0.263 0.000 1.419 102 H HN 0.992 nan 8.280 nan 0.000 0.489 103 E N 3.825 123.826 120.200 -0.332 0.000 2.047 103 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 103 E C 1.938 178.382 176.600 -0.260 0.000 0.987 103 E CA 1.593 57.838 56.400 -0.259 0.000 0.799 103 E CB 0.198 29.925 29.700 0.046 0.000 0.752 103 E HN 0.697 nan 8.360 nan 0.000 0.449 104 K N 0.590 120.800 120.400 -0.317 0.000 2.032 104 K HA -0.159 4.160 4.320 -0.000 0.000 0.209 104 K C 2.221 178.609 176.600 -0.354 0.000 1.048 104 K CA 2.389 58.502 56.287 -0.290 0.000 0.927 104 K CB -1.451 30.909 32.500 -0.233 0.000 0.712 104 K HN 0.295 nan 8.250 nan 0.000 0.441 105 K N -0.645 119.383 120.400 -0.619 0.000 2.444 105 K HA 0.292 4.612 4.320 -0.000 0.000 0.193 105 K C 1.295 177.737 176.600 -0.264 0.000 1.024 105 K CA 1.440 57.493 56.287 -0.390 0.000 1.077 105 K CB -1.668 30.587 32.500 -0.407 0.000 0.833 105 K HN 1.685 nan 8.250 nan 0.000 0.517 106 N N 1.136 119.660 118.700 -0.293 0.000 2.721 106 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 106 N C 0.052 175.511 175.510 -0.085 0.000 1.072 106 N CA 1.313 54.277 53.050 -0.144 0.000 0.710 106 N CB -2.306 nan 38.487 nan 0.000 0.993 106 N HN 0.792 nan 8.380 nan 0.000 0.547 107 Q N -0.454 119.229 119.800 -0.195 0.000 2.290 107 Q HA 0.566 4.906 4.340 -0.000 0.000 0.259 107 Q C -0.303 175.737 176.000 0.066 0.000 0.941 107 Q CA -0.708 55.074 55.803 -0.036 0.000 0.912 107 Q CB 1.982 30.707 28.738 -0.022 0.000 1.244 107 Q HN 0.449 nan 8.270 nan 0.000 0.441 108 V N 2.667 122.686 119.914 0.174 0.000 2.481 108 V HA 0.068 4.188 4.120 -0.000 0.000 0.286 108 V C 0.344 176.557 176.094 0.198 0.000 1.042 108 V CA -0.748 61.703 62.300 0.251 0.000 0.928 108 V CB 1.148 33.099 31.823 0.214 0.000 0.986 108 V HN 0.722 nan 8.190 nan 0.000 0.462 109 H N 3.650 122.784 119.070 0.107 0.000 3.094 109 H HA 0.011 4.567 4.556 -0.000 0.000 0.320 109 H C 0.489 175.859 175.328 0.070 0.000 1.000 109 H CA 0.593 56.692 56.048 0.085 0.000 1.413 109 H CB 0.907 30.723 29.762 0.090 0.000 1.405 109 H HN 0.904 nan 8.280 nan 0.000 0.586 110 T N 2.187 116.884 114.554 0.239 0.000 2.898 110 T HA 0.048 4.398 4.350 -0.000 0.000 0.301 110 T C 1.629 176.496 174.700 0.279 0.000 1.049 110 T CA -0.742 61.479 62.100 0.201 0.000 1.095 110 T CB 0.986 69.921 68.868 0.111 0.000 0.976 110 T HN 0.494 nan 8.240 nan 0.000 0.539 111 L N 1.041 122.357 121.223 0.154 0.000 2.093 111 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 111 L C 2.385 179.365 176.870 0.184 0.000 1.085 111 L CA 1.725 56.642 54.840 0.129 0.000 0.755 111 L CB -0.995 41.100 42.059 0.059 0.000 0.904 111 L HN 0.778 nan 8.230 nan 0.000 0.435 112 E N -0.190 120.099 120.200 0.147 0.000 2.077 112 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 112 E C 1.910 178.602 176.600 0.153 0.000 0.989 112 E CA 1.395 57.871 56.400 0.126 0.000 0.800 112 E CB -0.348 29.402 29.700 0.083 0.000 0.746 112 E HN 0.488 nan 8.360 nan 0.000 0.452 113 D N -0.510 120.004 120.400 0.190 0.000 2.144 113 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 113 D C 1.681 178.166 176.300 0.307 0.000 0.978 113 D CA 0.595 54.712 54.000 0.194 0.000 0.833 113 D CB -0.219 40.647 40.800 0.110 0.000 0.961 113 D HN 0.144 nan 8.370 nan 0.000 0.470 114 F N 1.492 121.598 119.950 0.261 0.000 2.113 114 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 114 F C 2.556 178.396 175.800 0.067 0.000 1.103 114 F CA 1.332 59.412 58.000 0.133 0.000 1.248 114 F CB -0.075 38.903 39.000 -0.038 0.000 0.999 114 F HN -0.181 nan 8.300 nan 0.000 0.475 115 Q N 0.731 120.685 119.800 0.257 0.000 2.096 115 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 115 Q C 2.397 178.419 176.000 0.037 0.000 0.982 115 Q CA 2.088 57.969 55.803 0.130 0.000 0.850 115 Q CB -0.406 28.412 28.738 0.134 0.000 0.901 115 Q HN 0.419 nan 8.270 nan 0.000 0.422 116 R N -0.969 119.562 120.500 0.051 0.000 2.080 116 R HA -0.137 4.202 4.340 -0.000 0.000 0.236 116 R C 2.074 178.368 176.300 -0.009 0.000 1.137 116 R CA 1.762 57.877 56.100 0.025 0.000 0.943 116 R CB -0.359 29.965 30.300 0.040 0.000 0.846 116 R HN 0.254 nan 8.270 nan 0.000 0.431 117 V N 1.380 121.276 119.914 -0.031 0.000 2.332 117 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 117 V C 2.386 178.405 176.094 -0.124 0.000 1.055 117 V CA 1.494 63.756 62.300 -0.062 0.000 1.038 117 V CB -0.447 31.339 31.823 -0.061 0.000 0.651 117 V HN 0.343 nan 8.190 nan 0.000 0.450 118 I N 0.640 121.090 120.570 -0.201 0.000 2.226 118 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 118 I C 2.329 178.393 176.117 -0.087 0.000 1.100 118 I CA 1.508 62.695 61.300 -0.188 0.000 1.374 118 I CB -1.545 36.331 38.000 -0.206 0.000 1.057 118 I HN 0.386 nan 8.210 nan 0.000 0.413 119 N N 0.917 119.588 118.700 -0.049 0.000 2.043 119 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 119 N C 2.047 177.550 175.510 -0.011 0.000 1.037 119 N CA 1.215 54.256 53.050 -0.015 0.000 0.851 119 N CB -0.665 37.823 38.487 0.002 0.000 1.027 119 N HN 0.159 nan 8.380 nan 0.000 0.422 120 V N 1.619 121.525 119.914 -0.013 0.000 2.270 120 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 120 V C 1.801 177.886 176.094 -0.015 0.000 1.043 120 V CA 1.504 63.800 62.300 -0.005 0.000 1.014 120 V CB -0.535 31.290 31.823 0.002 0.000 0.645 120 V HN 0.263 nan 8.190 nan 0.000 0.447 121 N N -0.207 118.470 118.700 -0.038 0.000 2.135 121 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 121 N C 1.481 176.955 175.510 -0.060 0.000 1.027 121 N CA 1.214 54.228 53.050 -0.060 0.000 0.849 121 N CB -0.304 38.115 38.487 -0.113 0.000 1.002 121 N HN 0.368 nan 8.380 nan 0.000 0.425 122 L N 0.268 121.453 121.223 -0.064 0.000 2.189 122 L HA 0.320 4.659 4.340 -0.000 0.000 0.199 122 L C 1.779 178.657 176.870 0.013 0.000 1.074 122 L CA 0.951 55.766 54.840 -0.043 0.000 0.783 122 L CB -0.481 41.530 42.059 -0.081 0.000 0.955 122 L HN 0.024 nan 8.230 nan 0.000 0.460 123 I N -0.107 120.470 120.570 0.012 0.000 2.315 123 I HA -0.166 4.003 4.170 -0.000 0.000 0.248 123 I C 2.382 178.550 176.117 0.085 0.000 1.117 123 I CA 1.295 62.631 61.300 0.060 0.000 1.404 123 I CB -0.915 37.105 38.000 0.034 0.000 1.071 123 I HN 0.425 nan 8.210 nan 0.000 0.419 124 G N -0.025 108.801 108.800 0.043 0.000 2.418 124 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 124 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 124 G C 1.673 176.593 174.900 0.033 0.000 1.158 124 G CA 1.301 46.420 45.100 0.032 0.000 0.771 124 G HN 0.260 nan 8.290 nan 0.000 0.545 125 T N 0.563 115.140 114.554 0.039 0.000 2.777 125 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 125 T C 1.910 176.649 174.700 0.066 0.000 1.040 125 T CA 0.996 63.118 62.100 0.037 0.000 1.141 125 T CB -0.260 68.625 68.868 0.028 0.000 0.868 125 T HN 0.229 nan 8.240 nan 0.000 0.444 126 F N 2.626 122.561 119.950 -0.024 0.000 2.171 126 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 126 F C 2.114 177.905 175.800 -0.015 0.000 1.090 126 F CA 0.927 58.915 58.000 -0.020 0.000 1.293 126 F CB -0.442 38.545 39.000 -0.021 0.000 1.013 126 F HN 0.061 nan 8.300 nan 0.000 0.486 127 N N 0.284 118.975 118.700 -0.015 0.000 2.084 127 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 127 N C 1.799 177.222 175.510 -0.144 0.000 1.030 127 N CA 1.968 54.968 53.050 -0.083 0.000 0.849 127 N CB -0.525 37.966 38.487 0.007 0.000 1.012 127 N HN 0.186 nan 8.380 nan 0.000 0.423 128 V N 0.992 120.848 119.914 -0.096 0.000 2.295 128 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 128 V C 2.301 178.313 176.094 -0.136 0.000 1.049 128 V CA 1.417 63.664 62.300 -0.089 0.000 1.024 128 V CB -0.469 31.326 31.823 -0.047 0.000 0.648 128 V HN 0.327 nan 8.190 nan 0.000 0.447 129 I N 0.605 121.065 120.570 -0.183 0.000 2.127 129 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 129 I C 2.851 178.791 176.117 -0.296 0.000 1.075 129 I CA 2.227 63.401 61.300 -0.210 0.000 1.334 129 I CB -0.567 37.313 38.000 -0.200 0.000 1.040 129 I HN 0.397 nan 8.210 nan 0.000 0.405 130 R N 1.692 121.887 120.500 -0.507 0.000 2.081 130 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 130 R C 2.069 178.235 176.300 -0.223 0.000 1.131 130 R CA 1.551 57.385 56.100 -0.443 0.000 0.960 130 R CB -0.770 29.164 30.300 -0.610 0.000 0.856 130 R HN 0.338 nan 8.270 nan 0.000 0.436 131 L N 0.710 121.825 121.223 -0.180 0.000 2.209 131 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 131 L C 2.525 179.346 176.870 -0.082 0.000 1.094 131 L CA 0.247 55.023 54.840 -0.106 0.000 0.790 131 L CB -0.186 41.823 42.059 -0.084 0.000 0.932 131 L HN 0.056 nan 8.230 nan 0.000 0.447 132 V N 0.058 119.920 119.914 -0.086 0.000 2.667 132 V HA -0.149 3.971 4.120 -0.000 0.000 0.252 132 V C 2.597 178.658 176.094 -0.055 0.000 1.065 132 V CA 1.479 63.744 62.300 -0.059 0.000 1.083 132 V CB 0.094 31.887 31.823 -0.050 0.000 0.692 132 V HN 0.406 nan 8.190 nan 0.000 0.468 133 A N 0.098 122.876 122.820 -0.071 0.000 1.902 133 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 133 A C 2.340 179.899 177.584 -0.041 0.000 1.181 133 A CA 1.909 53.913 52.037 -0.057 0.000 0.623 133 A CB -1.256 17.702 19.000 -0.069 0.000 0.818 133 A HN 0.594 nan 8.150 nan 0.000 0.443 134 G N -0.739 108.034 108.800 -0.044 0.000 2.408 134 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 134 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 134 G C 1.458 176.344 174.900 -0.024 0.000 1.150 134 G CA 1.207 46.288 45.100 -0.031 0.000 0.776 134 G HN 0.334 nan 8.290 nan 0.000 0.542 135 V N 0.963 120.862 119.914 -0.025 0.000 2.358 135 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 135 V C 2.846 178.933 176.094 -0.012 0.000 1.047 135 V CA 1.851 64.142 62.300 -0.016 0.000 1.035 135 V CB -0.397 31.418 31.823 -0.014 0.000 0.658 135 V HN 0.354 nan 8.190 nan 0.000 0.452 136 M N 0.558 120.149 119.600 -0.015 0.000 2.159 136 M HA -0.062 4.417 4.480 -0.000 0.000 0.263 136 M C 2.257 178.551 176.300 -0.010 0.000 1.063 136 M CA 1.914 57.207 55.300 -0.012 0.000 1.110 136 M CB -0.819 31.772 32.600 -0.016 0.000 1.374 136 M HN 0.476 nan 8.290 nan 0.000 0.411 137 G N -0.096 108.696 108.800 -0.012 0.000 2.479 137 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 137 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 137 G C 1.368 176.264 174.900 -0.006 0.000 1.115 137 G CA 0.541 45.635 45.100 -0.010 0.000 0.757 137 G HN 0.515 nan 8.290 nan 0.000 0.560 138 Q N 0.129 119.926 119.800 -0.006 0.000 2.297 138 Q HA 0.017 4.357 4.340 -0.000 0.000 0.204 138 Q C 0.437 176.437 176.000 -0.001 0.000 0.962 138 Q CA -0.014 55.787 55.803 -0.003 0.000 0.879 138 Q CB 0.039 28.775 28.738 -0.003 0.000 0.947 138 Q HN 0.344 nan 8.270 nan 0.000 0.462 139 N N 1.626 120.325 118.700 -0.000 0.000 2.453 139 N HA 0.063 4.803 4.740 -0.000 0.000 0.253 139 N C -0.132 175.379 175.510 0.001 0.000 1.252 139 N CA 0.431 53.482 53.050 0.002 0.000 0.917 139 N CB 0.344 38.831 38.487 0.001 0.000 1.117 139 N HN 0.264 nan 8.380 nan 0.000 0.442 140 E N 1.678 121.880 120.200 0.002 0.000 2.316 140 E HA 0.215 4.564 4.350 -0.000 0.000 0.275 140 E C -2.247 174.354 176.600 0.002 0.000 1.029 140 E CA -1.644 54.758 56.400 0.002 0.000 0.871 140 E CB -0.582 29.119 29.700 0.003 0.000 1.022 140 E HN 0.330 nan 8.360 nan 0.000 0.418 141 P HA 0.092 nan 4.420 nan 0.000 0.268 141 P C -0.492 176.810 177.300 0.004 0.000 1.204 141 P CA -0.169 62.933 63.100 0.003 0.000 0.768 141 P CB 0.723 32.426 31.700 0.004 0.000 0.842 142 D N 1.444 121.846 120.400 0.004 0.000 2.356 142 D HA 0.049 4.689 4.640 -0.000 0.000 0.258 142 D C 1.685 177.988 176.300 0.005 0.000 1.279 142 D CA 0.214 54.216 54.000 0.004 0.000 1.016 142 D CB -0.691 40.111 40.800 0.003 0.000 1.107 142 D HN 0.350 nan 8.370 nan 0.000 0.544 143 Q N -0.809 118.994 119.800 0.005 0.000 2.170 143 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 143 Q C 2.099 178.104 176.000 0.008 0.000 0.976 143 Q CA 1.974 57.780 55.803 0.005 0.000 0.858 143 Q CB -1.322 27.418 28.738 0.003 0.000 0.907 143 Q HN 0.754 nan 8.270 nan 0.000 0.433 144 G N -1.798 107.009 108.800 0.012 0.000 3.233 144 G HA2 0.408 4.368 3.960 -0.000 0.000 0.227 144 G HA3 0.408 4.368 3.960 -0.000 0.000 0.227 144 G C 1.234 176.147 174.900 0.022 0.000 1.175 144 G CA 0.520 45.632 45.100 0.019 0.000 0.781 144 G HN 1.590 nan 8.290 nan 0.000 0.542 145 G N -0.793 108.016 108.800 0.015 0.000 2.176 145 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 145 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 145 G C 0.326 175.232 174.900 0.011 0.000 0.979 145 G CA 0.397 45.505 45.100 0.014 0.000 0.641 145 G HN 0.758 nan 8.290 nan 0.000 0.530 146 Q N -0.131 119.675 119.800 0.011 0.000 2.288 146 Q HA 0.617 4.957 4.340 -0.000 0.000 0.254 146 Q C 1.359 177.361 176.000 0.002 0.000 0.932 146 Q CA -0.520 55.287 55.803 0.007 0.000 0.902 146 Q CB 0.438 29.181 28.738 0.009 0.000 1.203 146 Q HN 0.441 nan 8.270 nan 0.000 0.415 147 R N 1.846 122.345 120.500 -0.001 0.000 2.344 147 R HA 0.304 4.644 4.340 -0.000 0.000 0.209 147 R C 0.015 176.311 176.300 -0.006 0.000 0.886 147 R CA 0.391 56.489 56.100 -0.003 0.000 1.040 147 R CB 1.381 31.679 30.300 -0.004 0.000 1.114 147 R HN 0.759 nan 8.270 nan 0.000 0.547 148 G N -0.225 108.570 108.800 -0.008 0.000 2.441 148 G HA2 0.411 4.371 3.960 -0.000 0.000 0.294 148 G HA3 0.411 4.371 3.960 -0.000 0.000 0.294 148 G C -1.814 173.077 174.900 -0.015 0.000 1.393 148 G CA -0.502 44.591 45.100 -0.012 0.000 0.796 148 G HN -0.096 nan 8.290 nan 0.000 0.494 149 V N 0.334 120.237 119.914 -0.018 0.000 2.733 149 V HA 0.573 4.692 4.120 -0.000 0.000 0.306 149 V C -0.631 175.451 176.094 -0.021 0.000 1.084 149 V CA -0.500 61.788 62.300 -0.020 0.000 0.905 149 V CB 1.745 33.554 31.823 -0.023 0.000 1.010 149 V HN 0.709 nan 8.190 nan 0.000 0.424 150 I N 5.327 125.885 120.570 -0.020 0.000 2.418 150 I HA 0.543 4.713 4.170 -0.000 0.000 0.287 150 I C -0.856 175.253 176.117 -0.013 0.000 1.008 150 I CA -0.389 60.901 61.300 -0.017 0.000 1.104 150 I CB 1.919 39.907 38.000 -0.020 0.000 1.264 150 I HN 0.451 nan 8.210 nan 0.000 0.438 151 I N 6.512 127.077 120.570 -0.009 0.000 2.378 151 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 151 I C -0.336 175.793 176.117 0.020 0.000 0.992 151 I CA -0.553 60.745 61.300 -0.003 0.000 1.154 151 I CB 1.176 39.164 38.000 -0.020 0.000 1.315 151 I HN 0.533 nan 8.210 nan 0.000 0.448 152 N N 3.709 122.425 118.700 0.025 0.000 2.459 152 N HA 0.502 5.242 4.740 -0.000 0.000 0.288 152 N C -0.795 174.749 175.510 0.058 0.000 1.186 152 N CA -0.557 52.513 53.050 0.034 0.000 0.917 152 N CB 1.993 40.493 38.487 0.021 0.000 1.219 152 N HN 0.405 nan 8.380 nan 0.000 0.525 153 T N 0.392 114.973 114.554 0.046 0.000 2.809 153 T HA 0.603 4.953 4.350 -0.000 0.000 0.296 153 T C 0.428 175.118 174.700 -0.015 0.000 1.015 153 T CA -0.564 61.565 62.100 0.049 0.000 0.954 153 T CB 1.432 70.310 68.868 0.016 0.000 0.950 153 T HN 0.593 nan 8.240 nan 0.000 0.450 154 A N 2.884 125.698 122.820 -0.010 0.000 3.711 154 A HA 0.968 5.288 4.320 -0.000 0.000 0.185 154 A C 0.505 178.048 177.584 -0.068 0.000 1.697 154 A CA -0.377 51.615 52.037 -0.076 0.000 1.787 154 A CB 0.271 19.228 19.000 -0.072 0.000 1.545 154 A HN 0.864 nan 8.150 nan 0.000 0.553 155 S N -3.308 112.366 115.700 -0.044 0.000 2.622 155 S HA 0.275 4.744 4.470 -0.000 0.000 0.275 155 S C 0.362 175.010 174.600 0.080 0.000 1.112 155 S CA 0.116 58.340 58.200 0.039 0.000 0.837 155 S CB 0.619 63.841 63.200 0.037 0.000 1.082 155 S HN 1.822 nan 8.310 nan 0.000 0.456 156 V N 1.711 121.730 119.914 0.175 0.000 2.913 156 V HA 0.207 4.327 4.120 -0.000 0.000 0.260 156 V C 2.332 178.524 176.094 0.163 0.000 1.098 156 V CA 2.027 64.476 62.300 0.249 0.000 1.121 156 V CB -1.557 30.407 31.823 0.234 0.000 0.714 156 V HN 1.192 nan 8.190 nan 0.000 0.487 157 A N 0.541 123.429 122.820 0.112 0.000 2.178 157 A HA 0.191 4.510 4.320 -0.000 0.000 0.218 157 A C 2.333 179.875 177.584 -0.070 0.000 1.157 157 A CA 1.626 53.714 52.037 0.085 0.000 0.689 157 A CB -0.688 18.447 19.000 0.225 0.000 0.787 157 A HN 0.967 nan 8.150 nan 0.000 0.465 158 A N -1.585 121.068 122.820 -0.279 0.000 2.067 158 A HA 0.264 4.583 4.320 -0.000 0.000 0.217 158 A C 1.572 178.777 177.584 -0.632 0.000 1.156 158 A CA 1.156 52.870 52.037 -0.538 0.000 0.683 158 A CB -0.386 18.105 19.000 -0.849 0.000 0.808 158 A HN 0.493 nan 8.150 nan 0.000 0.455 159 F N -1.115 118.853 119.950 0.030 0.000 2.557 159 F HA 0.266 4.793 4.527 -0.000 0.000 0.278 159 F C 0.734 176.556 175.800 0.037 0.000 1.051 159 F CA 0.239 58.258 58.000 0.031 0.000 1.357 159 F CB 0.180 39.199 39.000 0.031 0.000 1.104 159 F HN 0.037 nan 8.300 nan 0.000 0.654 160 E N 0.456 120.776 120.200 0.199 0.000 3.582 160 E HA 0.317 4.667 4.350 -0.000 0.000 0.217 160 E C 0.346 177.005 176.600 0.098 0.000 1.092 160 E CA -0.320 56.160 56.400 0.134 0.000 1.365 160 E CB 0.509 30.287 29.700 0.130 0.000 1.278 160 E HN 0.180 nan 8.360 nan 0.000 0.439 161 G N 1.145 109.992 108.800 0.077 0.000 2.353 161 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.239 161 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.239 161 G C 0.039 174.982 174.900 0.071 0.000 1.295 161 G CA -0.177 44.970 45.100 0.078 0.000 0.884 161 G HN 0.199 nan 8.290 nan 0.000 0.537 162 Q N 0.157 119.997 119.800 0.067 0.000 2.185 162 Q HA 0.329 4.669 4.340 -0.000 0.000 0.225 162 Q C 0.173 176.199 176.000 0.045 0.000 0.983 162 Q CA -0.993 54.839 55.803 0.049 0.000 0.950 162 Q CB 1.530 30.289 28.738 0.035 0.000 1.176 162 Q HN 0.331 nan 8.270 nan 0.000 0.510 163 V N 1.194 121.126 119.914 0.030 0.000 2.584 163 V HA 0.040 4.160 4.120 -0.000 0.000 0.303 163 V C 1.236 177.342 176.094 0.021 0.000 1.035 163 V CA 2.118 64.431 62.300 0.023 0.000 1.172 163 V CB -0.100 31.724 31.823 0.002 0.000 0.896 163 V HN 1.112 nan 8.190 nan 0.000 0.486 164 G N 3.908 112.733 108.800 0.041 0.000 2.195 164 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 164 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 164 G C 0.511 175.461 174.900 0.082 0.000 0.984 164 G CA 0.370 45.499 45.100 0.048 0.000 0.633 164 G HN 0.660 nan 8.290 nan 0.000 0.525 165 Q N -0.080 119.775 119.800 0.091 0.000 2.201 165 Q HA 0.593 4.933 4.340 -0.000 0.000 0.217 165 Q C 2.403 178.499 176.000 0.161 0.000 0.860 165 Q CA 0.419 56.297 55.803 0.125 0.000 0.984 165 Q CB 0.553 29.362 28.738 0.120 0.000 1.095 165 Q HN 0.637 nan 8.270 nan 0.000 0.477 166 A N 1.060 123.982 122.820 0.170 0.000 1.908 166 A HA -0.208 4.111 4.320 -0.000 0.000 0.218 166 A C 2.214 179.920 177.584 0.203 0.000 1.181 166 A CA 1.931 54.075 52.037 0.179 0.000 0.627 166 A CB -0.444 18.656 19.000 0.166 0.000 0.818 166 A HN 0.446 nan 8.150 nan 0.000 0.445 167 A N -1.824 121.119 122.820 0.205 0.000 1.873 167 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 167 A C 2.167 179.691 177.584 -0.101 0.000 1.186 167 A CA 1.581 53.564 52.037 -0.091 0.000 0.616 167 A CB -0.839 18.155 19.000 -0.009 0.000 0.823 167 A HN 0.678 nan 8.150 nan 0.000 0.442 168 Y N 1.302 121.556 120.300 -0.076 0.000 2.145 168 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 168 Y C 2.800 178.649 175.900 -0.084 0.000 1.145 168 Y CA 1.887 59.939 58.100 -0.079 0.000 1.148 168 Y CB -0.361 38.078 38.460 -0.036 0.000 0.981 168 Y HN 0.305 nan 8.280 nan 0.000 0.507 169 S N 0.152 115.876 115.700 0.041 0.000 2.383 169 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 169 S C 2.241 176.768 174.600 -0.121 0.000 1.030 169 S CA 1.056 59.222 58.200 -0.056 0.000 1.002 169 S CB -0.794 62.419 63.200 0.020 0.000 0.829 169 S HN 0.636 nan 8.310 nan 0.000 0.467 170 A N 1.732 124.500 122.820 -0.085 0.000 1.902 170 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 170 A C 2.389 179.870 177.584 -0.172 0.000 1.181 170 A CA 2.032 54.018 52.037 -0.086 0.000 0.623 170 A CB -1.032 17.955 19.000 -0.021 0.000 0.818 170 A HN 0.628 nan 8.150 nan 0.000 0.443 171 S N -0.314 115.236 115.700 -0.250 0.000 2.368 171 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 171 S C 1.796 176.243 174.600 -0.256 0.000 1.029 171 S CA 1.429 59.477 58.200 -0.253 0.000 0.988 171 S CB -0.245 62.791 63.200 -0.274 0.000 0.838 171 S HN 0.425 nan 8.310 nan 0.000 0.462 172 K N 1.290 121.488 120.400 -0.337 0.000 2.228 172 K HA 0.184 4.503 4.320 -0.000 0.000 0.202 172 K C 2.285 178.729 176.600 -0.260 0.000 1.051 172 K CA 1.055 57.148 56.287 -0.324 0.000 0.960 172 K CB -1.205 31.036 32.500 -0.431 0.000 0.743 172 K HN 0.546 nan 8.250 nan 0.000 0.458 173 G N 0.794 109.450 108.800 -0.240 0.000 2.421 173 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 173 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 173 G C 1.643 176.458 174.900 -0.142 0.000 1.143 173 G CA 0.805 45.776 45.100 -0.215 0.000 0.784 173 G HN 0.389 nan 8.290 nan 0.000 0.541 174 G N 1.183 109.908 108.800 -0.126 0.000 2.418 174 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 174 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 174 G C 1.742 176.594 174.900 -0.081 0.000 1.158 174 G CA 0.775 45.818 45.100 -0.095 0.000 0.771 174 G HN 0.432 nan 8.290 nan 0.000 0.545 175 I N 0.286 120.801 120.570 -0.092 0.000 2.179 175 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 175 I C 2.797 178.890 176.117 -0.041 0.000 1.088 175 I CA 0.534 61.799 61.300 -0.057 0.000 1.357 175 I CB -0.387 37.571 38.000 -0.070 0.000 1.051 175 I HN 0.022 nan 8.210 nan 0.000 0.409 176 V N 1.148 121.022 119.914 -0.067 0.000 2.252 176 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 176 V C 2.599 178.692 176.094 -0.003 0.000 1.056 176 V CA 2.426 64.711 62.300 -0.025 0.000 1.022 176 V CB -1.516 30.264 31.823 -0.073 0.000 0.641 176 V HN 0.609 nan 8.190 nan 0.000 0.445 177 G N 0.171 108.957 108.800 -0.024 0.000 2.450 177 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 177 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 177 G C 1.469 176.362 174.900 -0.011 0.000 1.130 177 G CA 1.232 46.324 45.100 -0.013 0.000 0.760 177 G HN 0.661 nan 8.290 nan 0.000 0.557 178 M N -0.513 119.079 119.600 -0.013 0.000 2.561 178 M HA 0.280 4.759 4.480 -0.000 0.000 0.238 178 M C 1.865 178.180 176.300 0.024 0.000 1.131 178 M CA 0.957 56.257 55.300 0.000 0.000 1.046 178 M CB -0.292 32.305 32.600 -0.005 0.000 1.532 178 M HN -0.095 nan 8.290 nan 0.000 0.497 179 T N 2.248 116.815 114.554 0.021 0.000 2.708 179 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 179 T C 1.693 176.404 174.700 0.018 0.000 1.037 179 T CA 1.754 63.868 62.100 0.024 0.000 1.146 179 T CB -0.228 68.654 68.868 0.024 0.000 0.865 179 T HN 0.400 nan 8.240 nan 0.000 0.435 180 L N 2.432 123.663 121.223 0.013 0.000 2.027 180 L HA 0.042 4.382 4.340 -0.000 0.000 0.206 180 L C -0.771 176.103 176.870 0.007 0.000 1.074 180 L CA 1.730 56.573 54.840 0.005 0.000 0.745 180 L CB -1.243 40.818 42.059 0.003 0.000 0.898 180 L HN 0.130 nan 8.230 nan 0.000 0.433 181 P HA -0.160 nan 4.420 nan 0.000 0.218 181 P C 2.060 179.378 177.300 0.030 0.000 1.149 181 P CA 1.728 64.837 63.100 0.015 0.000 0.817 181 P CB -0.001 31.704 31.700 0.010 0.000 0.785 182 I N -0.076 120.521 120.570 0.044 0.000 2.286 182 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 182 I C 2.607 178.740 176.117 0.027 0.000 1.104 182 I CA 1.242 62.578 61.300 0.059 0.000 1.397 182 I CB -0.856 37.198 38.000 0.090 0.000 1.072 182 I HN -0.105 nan 8.210 nan 0.000 0.417 183 A N 1.088 123.915 122.820 0.012 0.000 1.908 183 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 183 A C 2.377 179.956 177.584 -0.009 0.000 1.181 183 A CA 1.627 53.660 52.037 -0.006 0.000 0.627 183 A CB -0.577 18.411 19.000 -0.020 0.000 0.818 183 A HN 0.318 nan 8.150 nan 0.000 0.445 184 R N -0.486 120.012 120.500 -0.004 0.000 2.092 184 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 184 R C 1.643 177.944 176.300 0.003 0.000 1.119 184 R CA 1.379 57.476 56.100 -0.005 0.000 0.970 184 R CB -0.336 29.962 30.300 -0.003 0.000 0.864 184 R HN 0.453 nan 8.270 nan 0.000 0.440 185 D N 0.631 121.039 120.400 0.012 0.000 2.117 185 D HA -0.113 4.526 4.640 -0.000 0.000 0.197 185 D C 1.590 177.896 176.300 0.009 0.000 0.987 185 D CA 1.171 55.181 54.000 0.017 0.000 0.829 185 D CB 0.031 40.852 40.800 0.035 0.000 0.961 185 D HN 0.193 nan 8.370 nan 0.000 0.460 186 L N 0.190 121.416 121.223 0.005 0.000 2.591 186 L HA 0.233 4.573 4.340 -0.000 0.000 0.228 186 L C 2.174 179.040 176.870 -0.006 0.000 1.133 186 L CA -0.083 54.756 54.840 -0.002 0.000 0.880 186 L CB -0.148 41.907 42.059 -0.006 0.000 1.033 186 L HN -0.082 nan 8.230 nan 0.000 0.450 187 A N 1.536 124.352 122.820 -0.007 0.000 1.883 187 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 187 A C 0.060 177.641 177.584 -0.004 0.000 1.186 187 A CA 1.508 53.540 52.037 -0.010 0.000 0.624 187 A CB -1.649 17.343 19.000 -0.013 0.000 0.822 187 A HN 0.297 nan 8.150 nan 0.000 0.444 188 P HA -0.109 nan 4.420 nan 0.000 0.221 188 P C 1.033 178.333 177.300 0.000 0.000 1.145 188 P CA 1.169 64.269 63.100 0.001 0.000 0.795 188 P CB -0.220 31.481 31.700 0.002 0.000 0.775 189 I N -6.539 114.030 120.570 -0.002 0.000 3.974 189 I HA 0.535 4.705 4.170 -0.000 0.000 0.334 189 I C 0.756 176.871 176.117 -0.003 0.000 1.437 189 I CA 0.027 61.325 61.300 -0.002 0.000 1.113 189 I CB -0.449 37.548 38.000 -0.004 0.000 1.063 189 I HN -0.041 nan 8.210 nan 0.000 0.400 190 G N 2.624 111.423 108.800 -0.003 0.000 2.212 190 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.255 190 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.255 190 G C -0.235 174.662 174.900 -0.006 0.000 1.062 190 G CA 0.054 45.153 45.100 -0.002 0.000 0.815 190 G HN 0.504 nan 8.290 nan 0.000 0.497 191 I N 0.382 120.946 120.570 -0.010 0.000 2.355 191 I HA 0.403 4.573 4.170 -0.000 0.000 0.288 191 I C 0.846 176.952 176.117 -0.018 0.000 0.999 191 I CA -0.867 60.425 61.300 -0.014 0.000 1.163 191 I CB 1.235 39.225 38.000 -0.016 0.000 1.316 191 I HN 0.034 nan 8.210 nan 0.000 0.454 192 R N 4.657 125.145 120.500 -0.020 0.000 2.459 192 R HA 0.641 4.981 4.340 -0.000 0.000 0.281 192 R C -1.011 175.275 176.300 -0.023 0.000 1.050 192 R CA -0.617 55.468 56.100 -0.027 0.000 1.055 192 R CB 1.724 32.007 30.300 -0.028 0.000 1.045 192 R HN 0.332 nan 8.270 nan 0.000 0.495 193 V N 3.482 123.381 119.914 -0.024 0.000 2.447 193 V HA 0.343 4.463 4.120 -0.000 0.000 0.292 193 V C -0.550 175.536 176.094 -0.014 0.000 1.021 193 V CA -0.693 61.599 62.300 -0.014 0.000 0.850 193 V CB 1.759 33.579 31.823 -0.004 0.000 1.005 193 V HN 0.448 nan 8.190 nan 0.000 0.426 194 V N 3.213 123.120 119.914 -0.012 0.000 2.876 194 V HA 0.671 4.791 4.120 -0.000 0.000 0.312 194 V C -0.083 176.012 176.094 0.002 0.000 1.085 194 V CA -0.412 61.882 62.300 -0.010 0.000 0.945 194 V CB 2.766 34.576 31.823 -0.022 0.000 1.017 194 V HN 0.830 nan 8.190 nan 0.000 0.428 195 T N 4.424 118.987 114.554 0.015 0.000 2.841 195 T HA 0.679 5.029 4.350 -0.000 0.000 0.283 195 T C -0.526 174.200 174.700 0.044 0.000 1.000 195 T CA -0.190 61.929 62.100 0.031 0.000 0.977 195 T CB 1.216 70.107 68.868 0.038 0.000 0.979 195 T HN 0.386 nan 8.240 nan 0.000 0.446 196 I N 2.300 122.905 120.570 0.058 0.000 2.412 196 I HA 0.614 4.784 4.170 -0.000 0.000 0.296 196 I C 0.179 176.369 176.117 0.121 0.000 0.987 196 I CA -0.946 60.402 61.300 0.081 0.000 1.180 196 I CB 1.538 39.574 38.000 0.060 0.000 1.340 196 I HN 0.663 nan 8.210 nan 0.000 0.455 197 A N 8.126 131.031 122.820 0.142 0.000 2.399 197 A HA 0.673 4.993 4.320 -0.000 0.000 0.327 197 A C -2.635 175.056 177.584 0.178 0.000 1.367 197 A CA -1.541 50.594 52.037 0.163 0.000 0.842 197 A CB -0.061 19.092 19.000 0.255 0.000 1.142 197 A HN 0.310 nan 8.150 nan 0.000 0.495 198 P HA 0.337 nan 4.420 nan 0.000 0.278 198 P C 0.875 178.328 177.300 0.255 0.000 1.238 198 P CA 0.131 63.342 63.100 0.186 0.000 0.794 198 P CB 1.453 33.100 31.700 -0.089 0.000 0.955 199 G N 2.089 111.103 108.800 0.357 0.000 3.229 199 G HA2 0.321 4.281 3.960 -0.000 0.000 0.165 199 G HA3 0.321 4.281 3.960 -0.000 0.000 0.165 199 G C -0.620 174.454 174.900 0.290 0.000 1.753 199 G CA -0.523 44.734 45.100 0.261 0.000 1.054 199 G HN 0.399 nan 8.290 nan 0.000 0.544 200 L N 0.585 121.921 121.223 0.188 0.000 2.272 200 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 200 L C -1.198 175.738 176.870 0.110 0.000 1.032 200 L CA -0.391 54.539 54.840 0.150 0.000 0.810 200 L CB 1.276 43.361 42.059 0.044 0.000 1.205 200 L HN 0.143 nan 8.230 nan 0.000 0.422 201 F N 1.109 121.057 119.950 -0.003 0.000 2.546 201 F HA 0.527 5.054 4.527 -0.000 0.000 0.320 201 F C 0.524 176.312 175.800 -0.020 0.000 1.076 201 F CA -0.897 57.098 58.000 -0.009 0.000 0.928 201 F CB 1.945 40.937 39.000 -0.012 0.000 1.189 201 F HN 0.403 nan 8.300 nan 0.000 0.465 202 A N 2.224 125.107 122.820 0.106 0.000 2.906 202 A HA 0.505 4.825 4.320 -0.000 0.000 0.289 202 A C 0.109 177.735 177.584 0.070 0.000 1.675 202 A CA 0.193 52.263 52.037 0.054 0.000 1.372 202 A CB -1.235 17.769 19.000 0.007 0.000 1.091 202 A HN 0.730 nan 8.150 nan 0.000 0.579 203 T N -0.267 114.322 114.554 0.059 0.000 2.887 203 T HA 0.753 5.103 4.350 -0.000 0.000 0.292 203 T C -2.249 172.456 174.700 0.008 0.000 1.087 203 T CA -1.287 60.831 62.100 0.030 0.000 1.009 203 T CB 0.221 69.098 68.868 0.015 0.000 1.203 203 T HN 0.280 nan 8.240 nan 0.000 0.518 220 Q N 0.230 120.033 119.800 0.005 0.000 7.126 220 Q HA -0.080 4.260 4.340 -0.000 0.000 0.337 220 Q C 0.689 176.696 176.000 0.012 0.000 1.583 220 Q CA 1.217 57.025 55.803 0.007 0.000 0.488 220 Q CB -2.543 nan 28.738 nan 0.000 0.177 220 Q HN 2.070 nan 8.270 nan 0.000 0.816 221 V N 3.529 123.444 119.914 0.002 0.000 2.529 221 V HA 0.231 4.351 4.120 -0.000 0.000 0.292 221 V C -1.197 174.914 176.094 0.029 0.000 1.028 221 V CA 0.024 62.326 62.300 0.004 0.000 1.074 221 V CB 0.998 32.799 31.823 -0.036 0.000 0.958 221 V HN 0.705 nan 8.190 nan 0.000 0.481 222 P HA -0.085 nan 4.420 nan 0.000 0.213 222 P C -0.188 177.227 177.300 0.191 0.000 1.170 222 P CA 1.368 64.526 63.100 0.097 0.000 0.902 222 P CB 0.189 31.942 31.700 0.088 0.000 0.789 223 F N -2.112 117.831 119.950 -0.012 0.000 2.680 223 F HA 0.361 4.888 4.527 -0.000 0.000 0.315 223 F C -2.859 172.928 175.800 -0.021 0.000 1.099 223 F CA -2.372 55.618 58.000 -0.017 0.000 1.033 223 F CB 0.715 39.708 39.000 -0.012 0.000 1.285 223 F HN -0.239 nan 8.300 nan 0.000 0.457 224 P HA 0.138 nan 4.420 nan 0.000 0.271 224 P C -0.604 176.489 177.300 -0.345 0.000 1.218 224 P CA -0.110 62.347 63.100 -1.073 0.000 0.780 224 P CB 1.332 32.480 31.700 -0.919 0.000 0.901 225 S N 2.384 117.995 115.700 -0.147 0.000 3.869 225 S HA 0.288 4.757 4.470 -0.000 0.000 0.241 225 S C 0.121 174.673 174.600 -0.080 0.000 1.363 225 S CA -0.528 57.640 58.200 -0.053 0.000 0.894 225 S CB -1.239 61.980 63.200 0.032 0.000 1.519 225 S HN 0.563 nan 8.310 nan 0.000 0.470 226 R N 1.627 122.056 120.500 -0.118 0.000 2.774 226 R HA 0.384 4.724 4.340 -0.000 0.000 0.279 226 R C -1.514 174.693 176.300 -0.156 0.000 1.022 226 R CA -1.108 54.920 56.100 -0.120 0.000 0.855 226 R CB 0.241 30.461 30.300 -0.133 0.000 1.279 226 R HN 0.224 nan 8.270 nan 0.000 0.485 227 L N 1.208 122.343 121.223 -0.147 0.000 2.483 227 L HA 0.322 4.662 4.340 -0.000 0.000 0.275 227 L C 1.157 177.822 176.870 -0.343 0.000 1.220 227 L CA 0.338 55.060 54.840 -0.196 0.000 0.833 227 L CB 0.348 42.333 42.059 -0.124 0.000 1.102 227 L HN 0.882 nan 8.230 nan 0.000 0.490 228 G N 0.421 108.821 108.800 -0.667 0.000 2.527 228 G HA2 0.118 4.078 3.960 -0.000 0.000 0.248 228 G HA3 0.118 4.078 3.960 -0.000 0.000 0.248 228 G C -0.797 173.743 174.900 -0.600 0.000 1.231 228 G CA -0.349 44.102 45.100 -1.082 0.000 0.838 228 G HN 0.650 nan 8.290 nan 0.000 0.570 229 D N 1.360 121.607 120.400 -0.255 0.000 2.198 229 D HA 0.280 4.920 4.640 -0.000 0.000 0.245 229 D C -1.447 175.035 176.300 0.303 0.000 1.079 229 D CA -2.209 51.811 54.000 0.034 0.000 0.854 229 D CB 2.072 42.874 40.800 0.003 0.000 1.148 229 D HN -0.045 nan 8.370 nan 0.000 0.456 230 P HA -0.135 nan 4.420 nan 0.000 0.217 230 P C 0.886 178.344 177.300 0.263 0.000 1.148 230 P CA 1.509 64.790 63.100 0.301 0.000 0.828 230 P CB 0.164 31.956 31.700 0.153 0.000 0.783 231 A N -0.325 122.608 122.820 0.189 0.000 2.070 231 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 231 A C 2.031 179.726 177.584 0.186 0.000 1.159 231 A CA 1.465 53.595 52.037 0.155 0.000 0.656 231 A CB -0.961 18.095 19.000 0.093 0.000 0.800 231 A HN 0.241 nan 8.150 nan 0.000 0.453 232 E N -1.837 118.505 120.200 0.236 0.000 2.112 232 E HA -0.137 4.212 4.350 -0.000 0.000 0.190 232 E C 1.767 178.547 176.600 0.299 0.000 0.979 232 E CA 1.115 57.656 56.400 0.235 0.000 0.814 232 E CB -0.284 29.537 29.700 0.202 0.000 0.762 232 E HN 0.812 nan 8.360 nan 0.000 0.460 233 Y N 1.563 121.999 120.300 0.227 0.000 2.181 233 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 233 Y C 2.267 178.196 175.900 0.048 0.000 1.146 233 Y CA 1.466 59.594 58.100 0.047 0.000 1.164 233 Y CB -0.280 38.060 38.460 -0.200 0.000 0.982 233 Y HN -0.007 nan 8.280 nan 0.000 0.515 234 A N -0.148 122.779 122.820 0.178 0.000 1.933 234 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 234 A C 2.315 179.910 177.584 0.019 0.000 1.175 234 A CA 1.871 53.955 52.037 0.079 0.000 0.628 234 A CB -1.369 17.708 19.000 0.128 0.000 0.814 234 A HN 0.770 nan 8.150 nan 0.000 0.444 235 H N -0.554 118.509 119.070 -0.012 0.000 2.353 235 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 235 H C 1.991 177.282 175.328 -0.063 0.000 1.090 235 H CA 1.849 57.884 56.048 -0.021 0.000 1.327 235 H CB -0.188 29.580 29.762 0.009 0.000 1.383 235 H HN 0.354 nan 8.280 nan 0.000 0.508 236 L N 0.897 122.092 121.223 -0.046 0.000 2.046 236 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 236 L C 2.621 179.347 176.870 -0.240 0.000 1.077 236 L CA 1.104 55.858 54.840 -0.143 0.000 0.747 236 L CB -0.817 41.180 42.059 -0.103 0.000 0.896 236 L HN 0.078 nan 8.230 nan 0.000 0.432 237 V N -0.256 119.467 119.914 -0.320 0.000 2.287 237 V HA -0.394 3.726 4.120 -0.000 0.000 0.248 237 V C 2.607 178.595 176.094 -0.176 0.000 1.053 237 V CA 2.207 64.347 62.300 -0.267 0.000 1.027 237 V CB -0.708 30.958 31.823 -0.261 0.000 0.646 237 V HN 0.682 nan 8.190 nan 0.000 0.447 238 Q N -0.931 118.766 119.800 -0.172 0.000 2.096 238 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 238 Q C 2.181 178.080 176.000 -0.168 0.000 0.982 238 Q CA 1.938 57.650 55.803 -0.152 0.000 0.850 238 Q CB -0.074 28.574 28.738 -0.149 0.000 0.901 238 Q HN 0.479 nan 8.270 nan 0.000 0.422 239 M N -0.550 118.909 119.600 -0.235 0.000 2.229 239 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 239 M C 2.127 178.361 176.300 -0.110 0.000 1.063 239 M CA 0.804 55.994 55.300 -0.183 0.000 1.114 239 M CB -0.891 31.577 32.600 -0.220 0.000 1.387 239 M HN 0.105 nan 8.290 nan 0.000 0.420 240 V N 0.518 120.366 119.914 -0.111 0.000 2.358 240 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 240 V C 2.437 178.494 176.094 -0.060 0.000 1.047 240 V CA 1.354 63.608 62.300 -0.076 0.000 1.035 240 V CB -0.499 31.273 31.823 -0.085 0.000 0.658 240 V HN 0.338 nan 8.190 nan 0.000 0.452 241 I N -0.035 120.493 120.570 -0.070 0.000 2.226 241 I HA -0.249 3.920 4.170 -0.000 0.000 0.245 241 I C 2.463 178.555 176.117 -0.040 0.000 1.100 241 I CA 1.717 62.986 61.300 -0.052 0.000 1.374 241 I CB -0.353 37.613 38.000 -0.057 0.000 1.057 241 I HN 0.381 nan 8.210 nan 0.000 0.413 242 E N 0.102 120.273 120.200 -0.048 0.000 2.216 242 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 242 E C 0.838 177.429 176.600 -0.016 0.000 0.988 242 E CA 0.159 56.538 56.400 -0.033 0.000 0.834 242 E CB -0.060 29.614 29.700 -0.044 0.000 0.772 242 E HN 0.309 nan 8.360 nan 0.000 0.479 243 N N 1.296 119.990 118.700 -0.011 0.000 2.414 243 N HA 0.041 4.781 4.740 -0.000 0.000 0.256 243 N C -2.072 173.464 175.510 0.044 0.000 1.029 243 N CA -1.657 51.404 53.050 0.019 0.000 0.948 243 N CB 1.298 39.798 38.487 0.022 0.000 1.102 243 N HN -0.160 nan 8.380 nan 0.000 0.496 244 P HA 0.034 nan 4.420 nan 0.000 0.233 244 P C 0.461 177.872 177.300 0.185 0.000 1.167 244 P CA 0.520 63.678 63.100 0.096 0.000 0.770 244 P CB 0.029 31.779 31.700 0.084 0.000 0.837 245 F N -0.965 118.977 119.950 -0.012 0.000 2.678 245 F HA 0.292 4.819 4.527 0.000 0.000 0.305 245 F C 0.461 176.256 175.800 -0.008 0.000 1.090 245 F CA -0.717 57.277 58.000 -0.009 0.000 1.272 245 F CB 0.195 39.191 39.000 -0.007 0.000 1.060 245 F HN -0.260 nan 8.300 nan 0.000 0.576 246 L N 1.893 123.133 121.223 0.028 0.000 2.278 246 L HA 0.334 4.674 4.340 -0.000 0.000 0.287 246 L C -0.641 176.183 176.870 -0.077 0.000 1.072 246 L CA -0.011 54.810 54.840 -0.032 0.000 0.819 246 L CB -0.012 42.047 42.059 0.001 0.000 1.176 246 L HN 0.116 nan 8.230 nan 0.000 0.435 247 N N 2.510 121.142 118.700 -0.113 0.000 2.516 247 N HA 0.464 5.204 4.740 -0.000 0.000 0.268 247 N C 0.088 175.547 175.510 -0.086 0.000 1.096 247 N CA 0.245 53.233 53.050 -0.103 0.000 0.954 247 N CB 1.760 40.160 38.487 -0.144 0.000 1.676 247 N HN 0.645 nan 8.380 nan 0.000 0.490 248 G N 1.281 110.050 108.800 -0.051 0.000 2.221 248 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.265 248 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.265 248 G C -0.171 174.717 174.900 -0.020 0.000 1.041 248 G CA 0.951 46.031 45.100 -0.034 0.000 0.807 248 G HN 0.800 nan 8.290 nan 0.000 0.502 249 E N -1.015 119.176 120.200 -0.014 0.000 2.369 249 E HA 0.743 5.093 4.350 -0.000 0.000 0.270 249 E C -0.546 176.067 176.600 0.022 0.000 0.909 249 E CA -0.817 55.583 56.400 0.000 0.000 0.775 249 E CB 2.198 31.890 29.700 -0.013 0.000 1.270 249 E HN 0.428 nan 8.360 nan 0.000 0.445 250 V N 3.718 123.658 119.914 0.043 0.000 2.495 250 V HA 0.529 4.649 4.120 -0.000 0.000 0.298 250 V C -0.325 175.805 176.094 0.060 0.000 1.031 250 V CA -0.609 61.737 62.300 0.077 0.000 0.871 250 V CB 1.420 33.338 31.823 0.159 0.000 0.988 250 V HN 0.623 nan 8.190 nan 0.000 0.432 251 I N 4.608 125.216 120.570 0.064 0.000 2.418 251 I HA 0.501 4.670 4.170 -0.000 0.000 0.287 251 I C 0.152 176.318 176.117 0.082 0.000 1.008 251 I CA -0.597 60.733 61.300 0.049 0.000 1.104 251 I CB 1.754 39.772 38.000 0.030 0.000 1.264 251 I HN 0.466 nan 8.210 nan 0.000 0.438 252 R N 4.914 125.458 120.500 0.073 0.000 2.389 252 R HA 0.437 4.777 4.340 -0.000 0.000 0.295 252 R C -0.866 175.506 176.300 0.119 0.000 1.075 252 R CA -0.595 55.569 56.100 0.107 0.000 1.005 252 R CB 1.002 31.341 30.300 0.064 0.000 0.987 252 R HN 0.342 nan 8.270 nan 0.000 0.452 253 L N 4.374 125.701 121.223 0.173 0.000 2.433 253 L HA 0.274 4.614 4.340 -0.000 0.000 0.256 253 L C -0.989 176.051 176.870 0.283 0.000 1.063 253 L CA 0.023 54.995 54.840 0.220 0.000 0.922 253 L CB 0.944 43.166 42.059 0.270 0.000 1.238 253 L HN 0.724 nan 8.230 nan 0.000 0.466 254 D N 1.244 121.745 120.400 0.169 0.000 2.640 254 D HA 0.221 4.860 4.640 -0.000 0.000 0.282 254 D C 0.964 177.291 176.300 0.044 0.000 1.558 254 D CA 0.301 54.379 54.000 0.129 0.000 0.820 254 D CB -0.103 40.780 40.800 0.138 0.000 1.243 254 D HN 0.583 nan 8.370 nan 0.000 0.456 255 G N 0.674 109.486 108.800 0.020 0.000 2.179 255 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.257 255 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.257 255 G C 1.081 176.002 174.900 0.034 0.000 1.010 255 G CA 0.908 46.002 45.100 -0.009 0.000 0.736 255 G HN 1.507 nan 8.290 nan 0.000 0.513 256 A N -2.219 120.630 122.820 0.049 0.000 2.887 256 A HA -0.238 4.082 4.320 -0.000 0.000 0.257 256 A C 0.882 178.494 177.584 0.047 0.000 1.372 256 A CA 1.648 53.716 52.037 0.051 0.000 0.879 256 A CB -1.930 17.105 19.000 0.059 0.000 1.082 256 A HN 2.021 nan 8.150 nan 0.000 0.703 257 I N 0.019 120.618 120.570 0.048 0.000 2.779 257 I HA 0.375 4.545 4.170 -0.000 0.000 0.285 257 I C 0.405 176.555 176.117 0.055 0.000 1.134 257 I CA -0.343 60.986 61.300 0.047 0.000 1.398 257 I CB 0.358 38.386 38.000 0.046 0.000 1.404 257 I HN 0.338 nan 8.210 nan 0.000 0.587 258 R N 7.689 128.219 120.500 0.051 0.000 2.476 258 R HA 0.399 4.739 4.340 -0.000 0.000 0.305 258 R C -1.099 175.235 176.300 0.058 0.000 0.965 258 R CA -0.911 55.223 56.100 0.058 0.000 0.867 258 R CB 1.741 32.069 30.300 0.046 0.000 1.176 258 R HN 0.551 nan 8.270 nan 0.000 0.447 259 M N 2.669 122.312 119.600 0.071 0.000 2.219 259 M HA 0.203 4.682 4.480 -0.000 0.000 0.353 259 M C 0.297 176.628 176.300 0.053 0.000 1.304 259 M CA -0.387 54.951 55.300 0.063 0.000 1.115 259 M CB 0.209 32.854 32.600 0.074 0.000 1.664 259 M HN 0.249 nan 8.290 nan 0.000 0.459 260 Q N 2.761 122.586 119.800 0.041 0.000 2.212 260 Q HA 0.535 4.875 4.340 -0.000 0.000 0.238 260 Q C -1.988 174.031 176.000 0.032 0.000 0.955 260 Q CA -1.268 54.556 55.803 0.034 0.000 0.906 260 Q CB -0.130 28.624 28.738 0.026 0.000 1.215 260 Q HN 0.407 nan 8.270 nan 0.000 0.478 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.115 63.100 0.025 0.000 0.800 261 P CB 0.000 31.713 31.700 0.022 0.000 0.726