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 3ber_1_A DATA FIRST_RESID 11 DATA SEQUENCE TEASQPIVEE EETKTFKDLG VTDVLCEACD QLGWTKPTKI QIEAIPLALQ DATA SEQUENCE GRDIIGLAET GSGKTGAFAL PILNALLETP QRLFALVLTP TRELAFQISE DATA SEQUENCE QFEALGSSIG VQSAVIVGGI DSMSQSLALA KKPHIIIATP GRLIDHLENT DATA SEQUENCE KGFNLRALKY LVMDEADRIL NMDFETEVDK ILKVIPRDRK TFLFSATMTK DATA SEQUENCE KVQKLQRAAL KNPVKCAVSS 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.690 174.700 -0.017 0.000 1.109 11 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 11 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 12 E N 1.558 121.751 120.200 -0.011 0.000 2.179 12 E HA 0.713 5.110 4.350 0.078 0.000 0.275 12 E C -0.151 176.446 176.600 -0.004 0.000 0.945 12 E CA -0.432 55.963 56.400 -0.008 0.000 0.792 12 E CB 1.932 31.629 29.700 -0.005 0.000 1.125 12 E HN 0.501 nan 8.360 nan 0.000 0.397 13 A N 2.223 125.043 122.820 -0.001 0.000 2.425 13 A HA 0.134 4.500 4.320 0.078 0.000 0.242 13 A C 0.102 177.690 177.584 0.007 0.000 1.077 13 A CA -0.233 51.808 52.037 0.006 0.000 0.781 13 A CB 0.360 19.369 19.000 0.016 0.000 1.020 13 A HN 0.546 nan 8.150 nan 0.000 0.494 14 S N 1.405 117.110 115.700 0.007 0.000 2.465 14 S HA 0.131 4.647 4.470 0.078 0.000 0.280 14 S C 0.348 174.952 174.600 0.006 0.000 1.232 14 S CA -0.058 58.145 58.200 0.005 0.000 1.066 14 S CB 0.175 63.378 63.200 0.004 0.000 0.929 14 S HN 0.713 nan 8.310 nan 0.000 0.494 15 Q N 3.992 123.795 119.800 0.005 0.000 2.311 15 Q HA 0.131 4.517 4.340 0.078 0.000 0.272 15 Q C -2.422 173.577 176.000 -0.001 0.000 1.012 15 Q CA -1.372 54.433 55.803 0.004 0.000 0.891 15 Q CB 0.296 29.036 28.738 0.004 0.000 1.201 15 Q HN 0.256 nan 8.270 nan 0.000 0.391 16 P HA 0.047 nan 4.420 nan 0.000 0.271 16 P C -0.929 176.363 177.300 -0.014 0.000 1.216 16 P CA -0.185 62.907 63.100 -0.013 0.000 0.771 16 P CB 0.407 32.094 31.700 -0.022 0.000 0.864 17 I N 0.818 121.379 120.570 -0.014 0.000 3.204 17 I HA 0.264 4.481 4.170 0.078 0.000 0.313 17 I C 1.400 177.507 176.117 -0.017 0.000 1.082 17 I CA -0.565 60.727 61.300 -0.013 0.000 1.033 17 I CB -0.624 37.370 38.000 -0.010 0.000 1.304 17 I HN 0.062 nan 8.210 nan 0.000 0.536 18 V N 1.357 121.262 119.914 -0.015 0.000 2.287 18 V HA -0.249 3.917 4.120 0.078 0.000 0.248 18 V C 2.539 178.621 176.094 -0.020 0.000 1.053 18 V CA 2.544 64.834 62.300 -0.018 0.000 1.027 18 V CB -1.327 30.488 31.823 -0.014 0.000 0.646 18 V HN 1.030 nan 8.190 nan 0.000 0.447 19 E N 0.063 120.253 120.200 -0.017 0.000 2.204 19 E HA -0.257 4.139 4.350 0.078 0.000 0.194 19 E C 1.878 178.465 176.600 -0.022 0.000 0.989 19 E CA 1.546 57.935 56.400 -0.017 0.000 0.824 19 E CB -0.317 29.375 29.700 -0.013 0.000 0.756 19 E HN 0.710 nan 8.360 nan 0.000 0.477 20 E N 1.163 121.348 120.200 -0.024 0.000 2.072 20 E HA -0.136 4.261 4.350 0.078 0.000 0.190 20 E C 2.026 178.599 176.600 -0.045 0.000 0.982 20 E CA 1.066 57.447 56.400 -0.032 0.000 0.803 20 E CB 0.031 29.714 29.700 -0.028 0.000 0.755 20 E HN 0.373 nan 8.360 nan 0.000 0.453 21 E N 0.922 121.096 120.200 -0.044 0.000 2.118 21 E HA -0.227 4.169 4.350 0.078 0.000 0.195 21 E C 1.847 178.413 176.600 -0.056 0.000 0.992 21 E CA 1.025 57.391 56.400 -0.057 0.000 0.804 21 E CB -0.056 29.615 29.700 -0.048 0.000 0.741 21 E HN 0.332 nan 8.360 nan 0.000 0.458 22 E N -0.522 119.654 120.200 -0.040 0.000 2.274 22 E HA -0.105 4.291 4.350 0.078 0.000 0.194 22 E C 1.801 178.380 176.600 -0.034 0.000 0.996 22 E CA 1.499 57.879 56.400 -0.034 0.000 0.840 22 E CB 0.179 29.865 29.700 -0.024 0.000 0.772 22 E HN 0.332 nan 8.360 nan 0.000 0.491 23 T N -2.576 111.955 114.554 -0.039 0.000 2.966 23 T HA 0.133 4.529 4.350 0.078 0.000 0.254 23 T C 0.767 175.440 174.700 -0.045 0.000 0.961 23 T CA -0.526 61.554 62.100 -0.033 0.000 0.915 23 T CB 0.376 69.230 68.868 -0.023 0.000 1.186 23 T HN -0.234 nan 8.240 nan 0.000 0.505 24 K N 3.839 124.200 120.400 -0.065 0.000 2.436 24 K HA 0.294 4.660 4.320 0.078 0.000 0.275 24 K C 0.582 177.111 176.600 -0.118 0.000 0.999 24 K CA 0.390 56.627 56.287 -0.084 0.000 0.980 24 K CB 0.933 33.369 32.500 -0.106 0.000 0.919 24 K HN 0.648 nan 8.250 nan 0.000 0.484 25 T N -1.611 112.888 114.554 -0.092 0.000 2.950 25 T HA 0.379 4.775 4.350 0.078 0.000 0.288 25 T C 1.291 175.931 174.700 -0.100 0.000 1.035 25 T CA -0.746 61.304 62.100 -0.084 0.000 1.028 25 T CB 0.449 69.327 68.868 0.017 0.000 1.109 25 T HN 0.297 nan 8.240 nan 0.000 0.514 26 F N 0.457 120.429 119.950 0.037 0.000 2.171 26 F HA 0.094 4.668 4.527 0.077 0.000 0.300 26 F C 2.637 178.458 175.800 0.036 0.000 1.090 26 F CA 1.387 59.414 58.000 0.044 0.000 1.293 26 F CB -0.338 38.698 39.000 0.059 0.000 1.013 26 F HN 0.630 nan 8.300 nan 0.000 0.486 27 K N 0.387 120.906 120.400 0.198 0.000 2.063 27 K HA -0.202 4.164 4.320 0.078 0.000 0.208 27 K C 1.642 178.291 176.600 0.083 0.000 1.048 27 K CA 1.856 58.215 56.287 0.120 0.000 0.928 27 K CB -0.202 32.350 32.500 0.086 0.000 0.713 27 K HN 0.092 nan 8.250 nan 0.000 0.442 28 D N 0.843 121.276 120.400 0.056 0.000 2.182 28 D HA -0.159 4.528 4.640 0.078 0.000 0.201 28 D C 1.722 178.046 176.300 0.040 0.000 0.986 28 D CA 0.998 55.017 54.000 0.032 0.000 0.847 28 D CB -0.019 40.783 40.800 0.002 0.000 0.942 28 D HN 0.302 nan 8.370 nan 0.000 0.467 29 L N -0.852 120.404 121.223 0.056 0.000 2.478 29 L HA 0.108 4.494 4.340 0.078 0.000 0.223 29 L C 1.649 178.576 176.870 0.095 0.000 1.140 29 L CA 0.649 55.533 54.840 0.073 0.000 0.842 29 L CB -0.146 41.969 42.059 0.094 0.000 0.953 29 L HN 0.144 nan 8.230 nan 0.000 0.452 30 G N -0.438 108.418 108.800 0.094 0.000 2.179 30 G HA2 -0.225 3.782 3.960 0.078 0.000 0.220 30 G HA3 -0.225 3.782 3.960 0.078 0.000 0.220 30 G C 0.220 175.177 174.900 0.096 0.000 0.990 30 G CA -0.151 45.001 45.100 0.087 0.000 0.646 30 G HN 0.052 nan 8.290 nan 0.000 0.517 31 V N 1.789 121.776 119.914 0.122 0.000 2.585 31 V HA 0.429 4.596 4.120 0.078 0.000 0.296 31 V C 1.524 177.659 176.094 0.067 0.000 1.035 31 V CA 0.886 63.250 62.300 0.106 0.000 1.084 31 V CB 1.245 33.154 31.823 0.144 0.000 0.953 31 V HN 0.444 nan 8.190 nan 0.000 0.483 32 T N 3.179 117.757 114.554 0.040 0.000 2.903 32 T HA -0.025 4.372 4.350 0.078 0.000 0.314 32 T C 1.143 175.847 174.700 0.006 0.000 1.078 32 T CA -0.307 61.806 62.100 0.021 0.000 1.114 32 T CB 0.316 69.190 68.868 0.010 0.000 0.987 32 T HN 0.841 nan 8.240 nan 0.000 0.548 33 D N 2.227 122.630 120.400 0.005 0.000 2.133 33 D HA -0.117 4.569 4.640 0.078 0.000 0.195 33 D C 2.090 178.375 176.300 -0.025 0.000 0.997 33 D CA 0.991 54.990 54.000 -0.002 0.000 0.840 33 D CB -0.369 40.431 40.800 -0.000 0.000 0.947 33 D HN 0.352 nan 8.370 nan 0.000 0.452 34 V N 0.538 120.431 119.914 -0.035 0.000 2.626 34 V HA -0.156 4.010 4.120 0.078 0.000 0.252 34 V C 2.201 178.244 176.094 -0.085 0.000 1.067 34 V CA 1.092 63.359 62.300 -0.056 0.000 1.081 34 V CB -0.184 31.605 31.823 -0.056 0.000 0.686 34 V HN 0.162 nan 8.190 nan 0.000 0.468 35 L N -1.205 119.965 121.223 -0.087 0.000 2.179 35 L HA -0.105 4.281 4.340 0.078 0.000 0.208 35 L C 2.634 179.400 176.870 -0.173 0.000 1.096 35 L CA 1.223 55.980 54.840 -0.138 0.000 0.779 35 L CB -0.651 41.336 42.059 -0.121 0.000 0.922 35 L HN 0.379 nan 8.230 nan 0.000 0.443 36 C N -0.040 119.202 119.300 -0.097 0.000 2.413 36 C HA -0.169 4.337 4.460 0.078 0.000 0.276 36 C C 2.750 177.690 174.990 -0.083 0.000 1.248 36 C CA 0.944 59.923 59.018 -0.066 0.000 1.742 36 C CB -0.544 27.216 27.740 0.032 0.000 2.017 36 C HN 0.513 nan 8.230 nan 0.000 0.481 37 E N 1.336 121.490 120.200 -0.078 0.000 2.077 37 E HA -0.100 4.297 4.350 0.078 0.000 0.193 37 E C 2.149 178.672 176.600 -0.129 0.000 0.989 37 E CA 1.660 58.013 56.400 -0.079 0.000 0.800 37 E CB -0.375 29.287 29.700 -0.063 0.000 0.746 37 E HN 0.522 nan 8.360 nan 0.000 0.452 38 A N -0.147 122.566 122.820 -0.178 0.000 1.933 38 A HA -0.212 4.154 4.320 0.078 0.000 0.218 38 A C 2.569 179.940 177.584 -0.354 0.000 1.175 38 A CA 1.519 53.406 52.037 -0.250 0.000 0.628 38 A CB -1.063 17.775 19.000 -0.271 0.000 0.814 38 A HN 0.495 nan 8.150 nan 0.000 0.444 39 C N -0.503 118.567 119.300 -0.383 0.000 2.413 39 C HA -0.123 4.383 4.460 0.078 0.000 0.277 39 C C 2.429 177.313 174.990 -0.177 0.000 1.228 39 C CA 1.167 59.937 59.018 -0.415 0.000 1.731 39 C CB -1.226 26.198 27.740 -0.526 0.000 2.042 39 C HN 0.610 nan 8.230 nan 0.000 0.468 40 D N 0.125 120.474 120.400 -0.086 0.000 2.104 40 D HA -0.129 4.557 4.640 0.078 0.000 0.194 40 D C 2.313 178.582 176.300 -0.051 0.000 0.994 40 D CA 1.222 55.213 54.000 -0.014 0.000 0.830 40 D CB -0.559 40.240 40.800 -0.002 0.000 0.959 40 D HN 0.506 nan 8.370 nan 0.000 0.452 41 Q N -0.341 119.395 119.800 -0.108 0.000 2.291 41 Q HA -0.073 4.313 4.340 0.078 0.000 0.206 41 Q C 1.953 177.871 176.000 -0.137 0.000 0.976 41 Q CA 0.395 56.132 55.803 -0.111 0.000 0.875 41 Q CB -0.100 28.562 28.738 -0.126 0.000 0.927 41 Q HN 0.260 nan 8.270 nan 0.000 0.450 42 L N -0.828 120.261 121.223 -0.223 0.000 2.567 42 L HA 0.169 4.555 4.340 0.078 0.000 0.225 42 L C 1.006 177.843 176.870 -0.054 0.000 1.119 42 L CA 1.097 55.773 54.840 -0.272 0.000 0.871 42 L CB -0.034 41.586 42.059 -0.731 0.000 1.036 42 L HN 0.354 nan 8.230 nan 0.000 0.459 43 G N -1.906 106.910 108.800 0.027 0.000 2.147 43 G HA2 -0.284 3.722 3.960 0.078 0.000 0.244 43 G HA3 -0.284 3.722 3.960 0.078 0.000 0.244 43 G C -0.340 174.757 174.900 0.328 0.000 1.005 43 G CA -0.007 45.179 45.100 0.144 0.000 0.713 43 G HN 0.209 nan 8.290 nan 0.000 0.515 44 W N 1.830 123.138 121.300 0.014 0.000 2.085 44 W HA 0.542 5.248 4.660 0.075 0.000 0.392 44 W C 1.534 178.178 176.519 0.209 0.000 0.862 44 W CA -0.260 57.144 57.345 0.098 0.000 1.542 44 W CB -0.384 29.096 29.460 0.033 0.000 1.672 44 W HN 0.330 nan 8.180 nan 0.000 0.309 45 T N -1.519 113.228 114.554 0.322 0.000 3.057 45 T HA 0.169 4.565 4.350 0.078 0.000 0.254 45 T C 0.553 175.362 174.700 0.181 0.000 1.094 45 T CA 0.373 62.613 62.100 0.233 0.000 1.088 45 T CB 0.424 69.369 68.868 0.128 0.000 0.934 45 T HN 0.086 nan 8.240 nan 0.000 0.497 46 K N 2.248 122.718 120.400 0.116 0.000 2.427 46 K HA 0.489 4.856 4.320 0.078 0.000 0.252 46 K C -3.060 173.403 176.600 -0.230 0.000 0.931 46 K CA -2.385 53.855 56.287 -0.078 0.000 0.793 46 K CB 2.259 34.714 32.500 -0.076 0.000 1.211 46 K HN 0.033 nan 8.250 nan 0.000 0.426 47 P HA -0.019 nan 4.420 nan 0.000 0.275 47 P C -0.169 176.941 177.300 -0.317 0.000 1.228 47 P CA -0.216 62.450 63.100 -0.723 0.000 0.786 47 P CB 0.633 31.729 31.700 -1.006 0.000 0.927 48 T N -0.950 113.469 114.554 -0.225 0.000 2.754 48 T HA 0.188 4.584 4.350 0.078 0.000 0.286 48 T C 1.314 175.946 174.700 -0.114 0.000 0.997 48 T CA -0.428 61.576 62.100 -0.161 0.000 0.982 48 T CB 0.728 69.497 68.868 -0.165 0.000 1.027 48 T HN 0.272 nan 8.240 nan 0.000 0.529 49 K N -0.329 120.025 120.400 -0.075 0.000 2.057 49 K HA -0.047 4.320 4.320 0.078 0.000 0.207 49 K C 2.024 178.621 176.600 -0.005 0.000 1.049 49 K CA 1.113 57.376 56.287 -0.040 0.000 0.931 49 K CB -0.411 32.074 32.500 -0.025 0.000 0.714 49 K HN 0.513 nan 8.250 nan 0.000 0.440 50 I N 1.964 122.543 120.570 0.014 0.000 2.394 50 I HA -0.263 3.953 4.170 0.078 0.000 0.251 50 I C 1.989 178.164 176.117 0.097 0.000 1.136 50 I CA 1.519 62.869 61.300 0.082 0.000 1.425 50 I CB -0.052 38.024 38.000 0.126 0.000 1.079 50 I HN 0.156 nan 8.210 nan 0.000 0.425 51 Q N -0.256 119.565 119.800 0.035 0.000 2.050 51 Q HA -0.204 4.183 4.340 0.078 0.000 0.202 51 Q C 2.297 178.324 176.000 0.045 0.000 0.980 51 Q CA 2.062 57.900 55.803 0.058 0.000 0.840 51 Q CB -0.425 28.331 28.738 0.031 0.000 0.898 51 Q HN 0.608 nan 8.270 nan 0.000 0.424 52 I N 1.113 121.670 120.570 -0.022 0.000 2.208 52 I HA -0.272 3.945 4.170 0.078 0.000 0.245 52 I C 1.722 177.855 176.117 0.026 0.000 1.097 52 I CA 1.722 63.008 61.300 -0.024 0.000 1.363 52 I CB -0.094 37.871 38.000 -0.060 0.000 1.051 52 I HN 0.153 nan 8.210 nan 0.000 0.413 53 E N 0.651 120.877 120.200 0.043 0.000 2.031 53 E HA -0.176 4.221 4.350 0.078 0.000 0.193 53 E C 2.200 178.857 176.600 0.094 0.000 0.994 53 E CA 1.427 57.863 56.400 0.060 0.000 0.800 53 E CB -0.376 29.363 29.700 0.065 0.000 0.752 53 E HN 0.661 nan 8.360 nan 0.000 0.447 54 A N 0.634 123.543 122.820 0.149 0.000 1.984 54 A HA 0.009 4.375 4.320 0.078 0.000 0.214 54 A C 2.101 179.823 177.584 0.229 0.000 1.173 54 A CA 0.324 52.489 52.037 0.213 0.000 0.673 54 A CB -0.288 18.929 19.000 0.361 0.000 0.830 54 A HN 0.088 nan 8.150 nan 0.000 0.453 55 I N 0.295 120.992 120.570 0.212 0.000 2.142 55 I HA -0.153 4.063 4.170 0.078 0.000 0.240 55 I C -0.633 175.587 176.117 0.171 0.000 1.078 55 I CA 1.373 62.805 61.300 0.221 0.000 1.343 55 I CB -1.076 37.052 38.000 0.214 0.000 1.046 55 I HN 0.193 nan 8.210 nan 0.000 0.405 56 P HA -0.138 nan 4.420 nan 0.000 0.217 56 P C 1.925 179.277 177.300 0.086 0.000 1.150 56 P CA 1.433 64.591 63.100 0.095 0.000 0.832 56 P CB 0.006 31.746 31.700 0.066 0.000 0.787 57 L N -1.028 120.242 121.223 0.079 0.000 2.056 57 L HA -0.139 4.247 4.340 0.078 0.000 0.207 57 L C 2.531 179.429 176.870 0.047 0.000 1.078 57 L CA 1.619 56.488 54.840 0.048 0.000 0.749 57 L CB -1.242 40.833 42.059 0.028 0.000 0.901 57 L HN -0.060 nan 8.230 nan 0.000 0.433 58 A N 0.095 122.970 122.820 0.091 0.000 1.902 58 A HA -0.139 4.227 4.320 0.078 0.000 0.217 58 A C 2.234 179.917 177.584 0.165 0.000 1.181 58 A CA 1.308 53.410 52.037 0.108 0.000 0.623 58 A CB -0.694 18.482 19.000 0.293 0.000 0.818 58 A HN 0.364 nan 8.150 nan 0.000 0.443 59 L N -0.930 120.394 121.223 0.168 0.000 2.191 59 L HA -0.213 4.174 4.340 0.078 0.000 0.212 59 L C 2.557 179.496 176.870 0.115 0.000 1.103 59 L CA 1.204 56.138 54.840 0.157 0.000 0.769 59 L CB -0.467 41.674 42.059 0.136 0.000 0.908 59 L HN 0.485 nan 8.230 nan 0.000 0.438 60 Q N -0.289 119.560 119.800 0.082 0.000 2.472 60 Q HA 0.027 4.414 4.340 0.078 0.000 0.208 60 Q C 1.402 177.425 176.000 0.038 0.000 0.958 60 Q CA 0.686 56.521 55.803 0.053 0.000 0.932 60 Q CB 0.279 29.038 28.738 0.035 0.000 1.007 60 Q HN 0.593 nan 8.270 nan 0.000 0.508 61 G N 0.565 109.391 108.800 0.043 0.000 2.148 61 G HA2 -0.184 3.823 3.960 0.078 0.000 0.203 61 G HA3 -0.184 3.823 3.960 0.078 0.000 0.203 61 G C -0.187 174.682 174.900 -0.051 0.000 0.993 61 G CA -0.597 44.506 45.100 0.005 0.000 0.661 61 G HN 0.004 nan 8.290 nan 0.000 0.518 62 R N 1.025 121.490 120.500 -0.058 0.000 2.490 62 R HA 0.404 4.791 4.340 0.078 0.000 0.280 62 R C -0.124 176.062 176.300 -0.191 0.000 1.077 62 R CA -0.582 55.458 56.100 -0.100 0.000 1.065 62 R CB 0.347 30.602 30.300 -0.074 0.000 1.003 62 R HN 0.229 nan 8.270 nan 0.000 0.470 63 D N 1.527 121.810 120.400 -0.195 0.000 2.382 63 D HA 0.198 4.884 4.640 0.078 0.000 0.240 63 D C 0.218 176.359 176.300 -0.264 0.000 1.146 63 D CA 0.310 54.154 54.000 -0.260 0.000 0.897 63 D CB 0.760 41.453 40.800 -0.178 0.000 1.197 63 D HN 0.149 nan 8.370 nan 0.000 0.432 64 I N 2.159 122.524 120.570 -0.341 0.000 2.533 64 I HA 0.328 4.544 4.170 0.078 0.000 0.290 64 I C -0.165 175.812 176.117 -0.233 0.000 1.056 64 I CA -0.503 60.639 61.300 -0.263 0.000 1.057 64 I CB 1.488 39.325 38.000 -0.272 0.000 1.240 64 I HN 0.225 nan 8.210 nan 0.000 0.423 65 I N 4.746 125.199 120.570 -0.196 0.000 2.330 65 I HA 0.448 4.665 4.170 0.078 0.000 0.289 65 I C 0.572 176.537 176.117 -0.253 0.000 1.001 65 I CA -0.266 60.905 61.300 -0.216 0.000 1.193 65 I CB 1.878 39.807 38.000 -0.119 0.000 1.345 65 I HN 0.666 nan 8.210 nan 0.000 0.461 66 G N 7.497 116.019 108.800 -0.463 0.000 2.422 66 G HA2 0.613 4.620 3.960 0.078 0.000 0.317 66 G HA3 0.613 4.620 3.960 0.078 0.000 0.317 66 G C -0.667 174.231 174.900 -0.002 0.000 1.210 66 G CA -0.484 44.453 45.100 -0.270 0.000 0.930 66 G HN 0.457 nan 8.290 nan 0.000 0.468 67 L N 2.459 123.718 121.223 0.061 0.000 2.270 67 L HA 0.677 5.064 4.340 0.078 0.000 0.286 67 L C 0.353 177.300 176.870 0.129 0.000 1.059 67 L CA -0.304 54.589 54.840 0.089 0.000 0.839 67 L CB 0.859 42.947 42.059 0.047 0.000 1.221 67 L HN 0.666 nan 8.230 nan 0.000 0.431 68 A N 3.529 126.453 122.820 0.174 0.000 2.597 68 A HA 0.712 5.078 4.320 0.078 0.000 0.292 68 A C -1.275 176.391 177.584 0.136 0.000 1.057 68 A CA -0.705 51.428 52.037 0.159 0.000 0.674 68 A CB 1.644 20.780 19.000 0.226 0.000 1.278 68 A HN 0.597 nan 8.150 nan 0.000 0.416 69 E N -0.313 119.934 120.200 0.078 0.000 2.393 69 E HA 0.570 4.966 4.350 0.078 0.000 0.265 69 E C -0.399 176.214 176.600 0.020 0.000 0.941 69 E CA -0.864 55.569 56.400 0.055 0.000 0.801 69 E CB 1.837 31.564 29.700 0.045 0.000 1.313 69 E HN 0.675 nan 8.360 nan 0.000 0.435 70 T N -0.785 113.777 114.554 0.013 0.000 2.946 70 T HA 0.264 4.660 4.350 0.078 0.000 0.311 70 T C 1.031 175.718 174.700 -0.021 0.000 1.063 70 T CA 1.592 63.686 62.100 -0.011 0.000 1.139 70 T CB -0.063 68.807 68.868 0.003 0.000 0.994 70 T HN 0.749 nan 8.240 nan 0.000 0.547 71 G N 2.559 111.330 108.800 -0.048 0.000 2.254 71 G HA2 -0.323 3.683 3.960 0.078 0.000 0.225 71 G HA3 -0.323 3.683 3.960 0.078 0.000 0.225 71 G C 1.223 176.078 174.900 -0.076 0.000 1.003 71 G CA 0.838 45.904 45.100 -0.055 0.000 0.622 71 G HN 1.484 nan 8.290 nan 0.000 0.507 72 S N 0.281 115.940 115.700 -0.069 0.000 2.496 72 S HA 0.410 4.927 4.470 0.078 0.000 0.224 72 S C 2.151 176.671 174.600 -0.133 0.000 0.996 72 S CA 1.498 59.655 58.200 -0.073 0.000 0.927 72 S CB 0.198 63.385 63.200 -0.022 0.000 0.774 72 S HN 2.430 nan 8.310 nan 0.000 0.524 73 G N 2.452 111.138 108.800 -0.191 0.000 2.132 73 G HA2 -0.303 3.704 3.960 0.078 0.000 0.228 73 G HA3 -0.303 3.704 3.960 0.078 0.000 0.228 73 G C 0.602 175.332 174.900 -0.283 0.000 1.000 73 G CA 0.328 45.247 45.100 -0.300 0.000 0.693 73 G HN 0.710 nan 8.290 nan 0.000 0.515 74 K N -0.949 119.298 120.400 -0.255 0.000 2.147 74 K HA -0.060 4.306 4.320 0.078 0.000 0.205 74 K C 2.138 178.351 176.600 -0.645 0.000 1.049 74 K CA 1.792 57.847 56.287 -0.387 0.000 0.936 74 K CB -0.567 31.667 32.500 -0.444 0.000 0.722 74 K HN 0.243 nan 8.250 nan 0.000 0.446 75 T N 1.243 115.427 114.554 -0.617 0.000 2.684 75 T HA -0.113 4.284 4.350 0.078 0.000 0.267 75 T C 2.127 176.192 174.700 -1.058 0.000 1.036 75 T CA 1.647 63.105 62.100 -1.069 0.000 1.148 75 T CB -0.687 67.845 68.868 -0.561 0.000 0.863 75 T HN 0.608 nan 8.240 nan 0.000 0.436 76 G N 0.992 109.497 108.800 -0.492 0.000 2.432 76 G HA2 -0.015 3.991 3.960 0.078 0.000 0.219 76 G HA3 -0.015 3.991 3.960 0.078 0.000 0.219 76 G C 1.797 176.567 174.900 -0.216 0.000 1.135 76 G CA 0.825 45.799 45.100 -0.209 0.000 0.767 76 G HN 0.589 nan 8.290 nan 0.000 0.550 77 A N 0.795 123.479 122.820 -0.228 0.000 1.972 77 A HA 0.088 4.454 4.320 0.078 0.000 0.219 77 A C 2.093 179.706 177.584 0.048 0.000 1.169 77 A CA 1.753 53.800 52.037 0.016 0.000 0.635 77 A CB -0.459 18.634 19.000 0.156 0.000 0.810 77 A HN 0.716 nan 8.150 nan 0.000 0.446 78 F N -2.189 117.586 119.950 -0.293 0.000 2.505 78 F HA 0.539 5.111 4.527 0.077 0.000 0.289 78 F C 2.212 177.776 175.800 -0.394 0.000 1.101 78 F CA 0.193 57.786 58.000 -0.680 0.000 1.446 78 F CB -0.702 37.612 39.000 -1.144 0.000 1.123 78 F HN 0.110 nan 8.300 nan 0.000 0.564 79 A N 1.861 124.311 122.820 -0.616 0.000 1.902 79 A HA -0.019 4.347 4.320 0.078 0.000 0.217 79 A C 2.255 179.662 177.584 -0.296 0.000 1.181 79 A CA 1.721 53.370 52.037 -0.646 0.000 0.623 79 A CB -1.185 17.027 19.000 -1.315 0.000 0.818 79 A HN 0.505 nan 8.150 nan 0.000 0.443 80 L N -0.580 120.524 121.223 -0.198 0.000 1.994 80 L HA -0.112 4.274 4.340 0.078 0.000 0.208 80 L C -0.458 176.421 176.870 0.016 0.000 1.071 80 L CA 1.542 56.335 54.840 -0.079 0.000 0.745 80 L CB -1.291 40.763 42.059 -0.010 0.000 0.892 80 L HN 0.233 nan 8.230 nan 0.000 0.431 81 P HA -0.156 nan 4.420 nan 0.000 0.217 81 P C 1.800 179.142 177.300 0.070 0.000 1.150 81 P CA 1.456 64.656 63.100 0.167 0.000 0.832 81 P CB 0.052 31.972 31.700 0.367 0.000 0.787 82 I N -1.308 119.237 120.570 -0.040 0.000 2.179 82 I HA -0.227 3.990 4.170 0.078 0.000 0.242 82 I C 2.242 178.421 176.117 0.104 0.000 1.088 82 I CA 1.395 62.614 61.300 -0.135 0.000 1.357 82 I CB -0.609 37.383 38.000 -0.012 0.000 1.051 82 I HN -0.109 nan 8.210 nan 0.000 0.409 83 L N 0.185 121.456 121.223 0.080 0.000 2.141 83 L HA -0.210 4.177 4.340 0.078 0.000 0.209 83 L C 2.407 179.273 176.870 -0.006 0.000 1.094 83 L CA 1.078 55.934 54.840 0.027 0.000 0.763 83 L CB -0.777 41.272 42.059 -0.016 0.000 0.908 83 L HN 0.390 nan 8.230 nan 0.000 0.437 84 N N 0.507 119.224 118.700 0.027 0.000 2.084 84 N HA -0.181 4.606 4.740 0.078 0.000 0.190 84 N C 1.842 177.391 175.510 0.066 0.000 1.030 84 N CA 1.587 54.662 53.050 0.040 0.000 0.849 84 N CB 0.154 38.686 38.487 0.074 0.000 1.012 84 N HN 0.318 nan 8.380 nan 0.000 0.423 85 A N 1.127 124.035 122.820 0.148 0.000 1.930 85 A HA -0.091 4.276 4.320 0.078 0.000 0.217 85 A C 2.186 179.805 177.584 0.059 0.000 1.175 85 A CA 0.720 52.905 52.037 0.247 0.000 0.627 85 A CB -0.647 18.700 19.000 0.579 0.000 0.815 85 A HN 0.335 nan 8.150 nan 0.000 0.443 86 L N -0.208 120.923 121.223 -0.153 0.000 2.046 86 L HA -0.107 4.279 4.340 0.078 0.000 0.208 86 L C 2.257 178.941 176.870 -0.310 0.000 1.077 86 L CA 1.639 56.134 54.840 -0.575 0.000 0.747 86 L CB -0.451 41.289 42.059 -0.533 0.000 0.896 86 L HN 0.399 nan 8.230 nan 0.000 0.432 87 L N -0.682 120.440 121.223 -0.167 0.000 2.083 87 L HA -0.226 4.160 4.340 0.078 0.000 0.209 87 L C 2.565 179.392 176.870 -0.072 0.000 1.083 87 L CA 1.674 56.446 54.840 -0.115 0.000 0.752 87 L CB -0.507 41.506 42.059 -0.075 0.000 0.899 87 L HN 0.439 nan 8.230 nan 0.000 0.433 88 E N -0.158 120.021 120.200 -0.035 0.000 2.072 88 E HA -0.151 4.246 4.350 0.078 0.000 0.191 88 E C 0.496 177.094 176.600 -0.002 0.000 0.985 88 E CA 1.449 57.852 56.400 0.003 0.000 0.801 88 E CB 0.315 30.045 29.700 0.050 0.000 0.750 88 E HN 0.398 nan 8.360 nan 0.000 0.452 89 T N -0.307 114.231 114.554 -0.027 0.000 3.305 89 T HA 0.404 4.800 4.350 0.078 0.000 0.348 89 T C -2.807 171.826 174.700 -0.111 0.000 1.394 89 T CA -1.982 60.111 62.100 -0.013 0.000 1.549 89 T CB 1.222 70.140 68.868 0.083 0.000 0.962 89 T HN -0.148 nan 8.240 nan 0.000 0.609 90 P HA 0.187 nan 4.420 nan 0.000 0.264 90 P C -0.457 176.815 177.300 -0.048 0.000 1.193 90 P CA 0.212 63.232 63.100 -0.133 0.000 0.763 90 P CB 0.399 32.061 31.700 -0.064 0.000 0.810 91 Q N 2.493 122.275 119.800 -0.029 0.000 2.352 91 Q HA 0.279 4.666 4.340 0.078 0.000 0.270 91 Q C -0.911 175.201 176.000 0.186 0.000 1.006 91 Q CA -0.887 54.980 55.803 0.106 0.000 0.880 91 Q CB 1.540 30.412 28.738 0.223 0.000 1.392 91 Q HN 0.245 nan 8.270 nan 0.000 0.401 92 R N 2.042 122.604 120.500 0.103 0.000 2.615 92 R HA 0.384 4.771 4.340 0.078 0.000 0.270 92 R C 0.317 176.687 176.300 0.116 0.000 1.081 92 R CA -0.402 55.702 56.100 0.008 0.000 1.154 92 R CB -0.219 30.031 30.300 -0.084 0.000 1.063 92 R HN 0.846 nan 8.270 nan 0.000 0.519 93 L N 1.321 122.602 121.223 0.096 0.000 3.677 93 L HA -0.254 4.133 4.340 0.078 0.000 0.464 93 L C 0.592 177.584 176.870 0.203 0.000 1.278 93 L CA 0.018 54.936 54.840 0.130 0.000 0.806 93 L CB -1.234 40.882 42.059 0.096 0.000 1.610 93 L HN 0.595 nan 8.230 nan 0.000 0.867 94 F N 0.475 120.479 119.950 0.091 0.000 2.317 94 F HA 0.480 5.053 4.527 0.077 0.000 0.290 94 F C 1.376 177.276 175.800 0.165 0.000 1.075 94 F CA 0.820 58.902 58.000 0.137 0.000 1.380 94 F CB 0.479 39.582 39.000 0.173 0.000 1.093 94 F HN 0.199 nan 8.300 nan 0.000 0.524 95 A N 0.711 123.640 122.820 0.183 0.000 2.449 95 A HA 0.620 4.986 4.320 0.078 0.000 0.302 95 A C -2.111 175.496 177.584 0.038 0.000 1.048 95 A CA -0.532 51.559 52.037 0.090 0.000 0.708 95 A CB 1.274 20.361 19.000 0.146 0.000 1.274 95 A HN 0.210 nan 8.150 nan 0.000 0.410 96 L N 2.701 123.940 121.223 0.027 0.000 2.333 96 L HA 0.760 5.147 4.340 0.078 0.000 0.280 96 L C -1.244 175.613 176.870 -0.022 0.000 1.004 96 L CA -0.362 54.475 54.840 -0.004 0.000 0.820 96 L CB 1.921 43.984 42.059 0.006 0.000 1.247 96 L HN 0.428 nan 8.230 nan 0.000 0.416 97 V N 6.466 126.346 119.914 -0.056 0.000 2.409 97 V HA 0.450 4.617 4.120 0.078 0.000 0.291 97 V C -0.009 176.039 176.094 -0.076 0.000 1.020 97 V CA -0.545 61.709 62.300 -0.076 0.000 0.848 97 V CB 1.409 33.219 31.823 -0.022 0.000 0.990 97 V HN 0.625 nan 8.190 nan 0.000 0.430 98 L N 5.102 126.274 121.223 -0.085 0.000 2.307 98 L HA 0.754 5.140 4.340 0.078 0.000 0.282 98 L C 0.463 177.283 176.870 -0.084 0.000 1.051 98 L CA -0.132 54.651 54.840 -0.095 0.000 0.804 98 L CB 2.008 44.010 42.059 -0.095 0.000 1.197 98 L HN 0.824 nan 8.230 nan 0.000 0.431 99 T N -1.501 112.991 114.554 -0.102 0.000 2.906 99 T HA 0.469 4.865 4.350 0.078 0.000 0.295 99 T C -2.257 172.394 174.700 -0.081 0.000 1.075 99 T CA -1.733 60.333 62.100 -0.056 0.000 1.005 99 T CB 2.302 71.153 68.868 -0.029 0.000 1.136 99 T HN 0.338 nan 8.240 nan 0.000 0.498 100 P HA 0.120 nan 4.420 nan 0.000 0.227 100 P C 0.550 177.943 177.300 0.155 0.000 1.161 100 P CA 0.617 63.783 63.100 0.111 0.000 0.788 100 P CB 0.016 31.811 31.700 0.158 0.000 0.822 101 T N -3.754 110.851 114.554 0.085 0.000 2.896 101 T HA 0.418 4.815 4.350 0.078 0.000 0.297 101 T C 1.164 175.897 174.700 0.056 0.000 1.108 101 T CA -0.977 61.183 62.100 0.100 0.000 1.004 101 T CB 2.293 71.224 68.868 0.105 0.000 1.159 101 T HN 0.003 nan 8.240 nan 0.000 0.499 102 R N 0.808 121.355 120.500 0.078 0.000 2.115 102 R HA -0.022 4.365 4.340 0.078 0.000 0.230 102 R C 1.239 177.634 176.300 0.157 0.000 1.111 102 R CA 0.910 57.047 56.100 0.061 0.000 0.976 102 R CB -0.410 29.971 30.300 0.136 0.000 0.870 102 R HN 0.570 nan 8.270 nan 0.000 0.445 103 E N 1.343 121.656 120.200 0.188 0.000 2.077 103 E HA -0.162 4.235 4.350 0.078 0.000 0.193 103 E C 2.005 178.708 176.600 0.173 0.000 0.989 103 E CA 0.900 57.431 56.400 0.219 0.000 0.800 103 E CB -0.257 29.530 29.700 0.145 0.000 0.746 103 E HN 0.260 nan 8.360 nan 0.000 0.452 104 L N 0.855 122.143 121.223 0.109 0.000 2.093 104 L HA -0.059 4.328 4.340 0.078 0.000 0.208 104 L C 2.174 179.088 176.870 0.073 0.000 1.085 104 L CA 1.835 56.729 54.840 0.090 0.000 0.755 104 L CB -0.682 41.422 42.059 0.075 0.000 0.904 104 L HN 0.032 nan 8.230 nan 0.000 0.435 105 A N -0.848 121.973 122.820 0.001 0.000 1.908 105 A HA -0.230 4.136 4.320 0.078 0.000 0.218 105 A C 2.090 179.616 177.584 -0.096 0.000 1.181 105 A CA 2.064 54.043 52.037 -0.097 0.000 0.627 105 A CB -1.076 17.773 19.000 -0.253 0.000 0.818 105 A HN 0.446 nan 8.150 nan 0.000 0.445 106 F N 0.064 120.042 119.950 0.046 0.000 2.186 106 F HA -0.142 4.425 4.527 0.067 0.000 0.299 106 F C 2.717 178.549 175.800 0.053 0.000 1.090 106 F CA 1.661 59.686 58.000 0.042 0.000 1.307 106 F CB -0.604 38.415 39.000 0.030 0.000 1.019 106 F HN 0.298 nan 8.300 nan 0.000 0.489 107 Q N 0.036 119.972 119.800 0.227 0.000 2.084 107 Q HA -0.175 4.211 4.340 0.078 0.000 0.202 107 Q C 2.346 178.425 176.000 0.132 0.000 0.978 107 Q CA 1.708 57.602 55.803 0.150 0.000 0.844 107 Q CB -0.324 28.483 28.738 0.114 0.000 0.898 107 Q HN 0.429 nan 8.270 nan 0.000 0.426 108 I N 0.155 120.812 120.570 0.146 0.000 2.226 108 I HA -0.292 3.925 4.170 0.078 0.000 0.245 108 I C 2.628 178.909 176.117 0.274 0.000 1.100 108 I CA 1.017 62.435 61.300 0.197 0.000 1.374 108 I CB -0.379 37.785 38.000 0.274 0.000 1.057 108 I HN 0.182 nan 8.210 nan 0.000 0.413 109 S N 0.662 116.489 115.700 0.212 0.000 2.374 109 S HA -0.272 4.244 4.470 0.078 0.000 0.227 109 S C 1.912 176.623 174.600 0.185 0.000 1.037 109 S CA 1.912 60.228 58.200 0.195 0.000 1.024 109 S CB -0.311 62.962 63.200 0.121 0.000 0.861 109 S HN 0.452 nan 8.310 nan 0.000 0.456 110 E N 0.326 120.617 120.200 0.152 0.000 2.085 110 E HA -0.197 4.200 4.350 0.078 0.000 0.194 110 E C 2.517 179.145 176.600 0.048 0.000 0.994 110 E CA 1.555 58.012 56.400 0.095 0.000 0.801 110 E CB -0.174 29.577 29.700 0.085 0.000 0.743 110 E HN 0.694 nan 8.360 nan 0.000 0.453 111 Q N -0.420 119.404 119.800 0.040 0.000 2.083 111 Q HA -0.104 4.283 4.340 0.078 0.000 0.198 111 Q C 1.978 177.892 176.000 -0.143 0.000 0.969 111 Q CA 0.903 56.663 55.803 -0.072 0.000 0.838 111 Q CB -0.094 28.598 28.738 -0.077 0.000 0.900 111 Q HN 0.247 nan 8.270 nan 0.000 0.436 112 F N 1.636 121.544 119.950 -0.070 0.000 2.134 112 F HA -0.182 4.392 4.527 0.078 0.000 0.299 112 F C 2.406 178.155 175.800 -0.085 0.000 1.097 112 F CA 1.148 59.102 58.000 -0.075 0.000 1.264 112 F CB 0.009 38.995 39.000 -0.022 0.000 1.001 112 F HN 0.046 nan 8.300 nan 0.000 0.479 113 E N 0.021 120.300 120.200 0.132 0.000 2.051 113 E HA -0.197 4.199 4.350 0.078 0.000 0.192 113 E C 2.463 179.041 176.600 -0.037 0.000 0.991 113 E CA 1.185 57.613 56.400 0.047 0.000 0.799 113 E CB -0.634 29.093 29.700 0.046 0.000 0.748 113 E HN 0.350 nan 8.360 nan 0.000 0.449 114 A N 1.043 123.812 122.820 -0.084 0.000 1.940 114 A HA -0.146 4.220 4.320 0.078 0.000 0.219 114 A C 2.319 179.755 177.584 -0.247 0.000 1.176 114 A CA 1.160 53.096 52.037 -0.168 0.000 0.631 114 A CB -0.583 18.291 19.000 -0.211 0.000 0.814 114 A HN 0.165 nan 8.150 nan 0.000 0.446 115 L N -1.863 119.190 121.223 -0.284 0.000 2.209 115 L HA 0.075 4.461 4.340 0.078 0.000 0.207 115 L C 2.396 179.145 176.870 -0.203 0.000 1.094 115 L CA 0.938 55.578 54.840 -0.332 0.000 0.790 115 L CB -0.148 41.660 42.059 -0.418 0.000 0.932 115 L HN 0.494 nan 8.230 nan 0.000 0.447 116 G N -2.487 106.244 108.800 -0.114 0.000 2.833 116 G HA2 -0.030 3.976 3.960 0.078 0.000 0.214 116 G HA3 -0.030 3.976 3.960 0.078 0.000 0.214 116 G C 1.463 176.330 174.900 -0.055 0.000 1.075 116 G CA 0.136 45.195 45.100 -0.069 0.000 0.799 116 G HN 0.097 nan 8.290 nan 0.000 0.541 117 S N 1.317 116.992 115.700 -0.043 0.000 2.387 117 S HA -0.192 4.324 4.470 0.078 0.000 0.230 117 S C 2.709 177.284 174.600 -0.040 0.000 1.035 117 S CA 1.926 60.109 58.200 -0.029 0.000 1.014 117 S CB -0.207 62.978 63.200 -0.024 0.000 0.836 117 S HN 0.601 nan 8.310 nan 0.000 0.466 118 S N 1.922 117.586 115.700 -0.059 0.000 2.423 118 S HA -0.033 4.484 4.470 0.078 0.000 0.231 118 S C 1.601 176.166 174.600 -0.058 0.000 1.014 118 S CA 0.946 59.111 58.200 -0.058 0.000 0.965 118 S CB -0.724 62.434 63.200 -0.070 0.000 0.785 118 S HN 0.695 nan 8.310 nan 0.000 0.495 119 I N -2.347 118.180 120.570 -0.071 0.000 3.812 119 I HA 0.550 4.767 4.170 0.078 0.000 0.320 119 I C 1.404 177.474 176.117 -0.077 0.000 1.276 119 I CA 0.125 61.379 61.300 -0.076 0.000 1.164 119 I CB -0.554 37.389 38.000 -0.094 0.000 1.009 119 I HN 0.346 nan 8.210 nan 0.000 0.431 120 G N 1.414 110.181 108.800 -0.055 0.000 2.132 120 G HA2 -0.212 3.795 3.960 0.078 0.000 0.234 120 G HA3 -0.212 3.795 3.960 0.078 0.000 0.234 120 G C 0.142 175.029 174.900 -0.020 0.000 0.989 120 G CA 0.064 45.148 45.100 -0.025 0.000 0.676 120 G HN 0.285 nan 8.290 nan 0.000 0.522 121 V N 1.028 120.895 119.914 -0.078 0.000 2.572 121 V HA 0.343 4.510 4.120 0.078 0.000 0.291 121 V C 0.687 176.853 176.094 0.120 0.000 1.039 121 V CA 0.353 62.594 62.300 -0.099 0.000 1.055 121 V CB 1.363 33.116 31.823 -0.117 0.000 0.969 121 V HN 0.474 nan 8.190 nan 0.000 0.482 122 Q N 3.183 123.214 119.800 0.386 0.000 2.293 122 Q HA 0.602 4.989 4.340 0.078 0.000 0.261 122 Q C -0.381 175.680 176.000 0.102 0.000 0.960 122 Q CA -0.389 55.524 55.803 0.184 0.000 0.882 122 Q CB 2.075 30.871 28.738 0.096 0.000 1.275 122 Q HN 0.893 nan 8.270 nan 0.000 0.445 123 S N 0.379 116.091 115.700 0.020 0.000 2.526 123 S HA 0.878 5.395 4.470 0.078 0.000 0.293 123 S C -1.016 173.549 174.600 -0.058 0.000 1.092 123 S CA -0.876 57.293 58.200 -0.052 0.000 0.980 123 S CB 1.997 65.147 63.200 -0.084 0.000 1.048 123 S HN 0.632 nan 8.310 nan 0.000 0.483 124 A N 2.273 125.035 122.820 -0.097 0.000 2.356 124 A HA 0.732 5.099 4.320 0.078 0.000 0.310 124 A C -0.693 176.804 177.584 -0.144 0.000 1.075 124 A CA -0.787 51.183 52.037 -0.111 0.000 0.746 124 A CB 1.301 20.215 19.000 -0.144 0.000 1.221 124 A HN 0.915 nan 8.150 nan 0.000 0.443 125 V N 3.804 123.629 119.914 -0.148 0.000 2.465 125 V HA 0.354 4.520 4.120 0.078 0.000 0.279 125 V C -0.343 175.613 176.094 -0.229 0.000 1.045 125 V CA -0.257 61.900 62.300 -0.240 0.000 0.938 125 V CB 1.185 32.773 31.823 -0.393 0.000 0.986 125 V HN 0.673 nan 8.190 nan 0.000 0.467 126 I N 6.911 127.345 120.570 -0.227 0.000 2.495 126 I HA 0.456 4.673 4.170 0.078 0.000 0.277 126 I C -0.270 175.771 176.117 -0.127 0.000 1.045 126 I CA -0.182 61.014 61.300 -0.174 0.000 1.135 126 I CB 1.344 39.223 38.000 -0.201 0.000 1.241 126 I HN 0.500 nan 8.210 nan 0.000 0.469 127 V N 2.138 121.994 119.914 -0.098 0.000 3.160 127 V HA 0.977 5.144 4.120 0.078 0.000 0.310 127 V C 0.367 176.476 176.094 0.024 0.000 1.181 127 V CA -0.784 61.479 62.300 -0.063 0.000 1.047 127 V CB 1.456 33.194 31.823 -0.142 0.000 1.068 127 V HN 0.584 nan 8.190 nan 0.000 0.441 128 G N -0.305 108.526 108.800 0.052 0.000 2.636 128 G HA2 0.519 4.526 3.960 0.078 0.000 0.246 128 G HA3 0.519 4.526 3.960 0.078 0.000 0.246 128 G C 1.075 176.030 174.900 0.092 0.000 1.216 128 G CA 0.160 45.305 45.100 0.075 0.000 0.854 128 G HN 2.578 nan 8.290 nan 0.000 0.572 129 G N -1.254 107.595 108.800 0.080 0.000 2.159 129 G HA2 -0.206 3.801 3.960 0.078 0.000 0.256 129 G HA3 -0.206 3.801 3.960 0.078 0.000 0.256 129 G C 0.145 175.095 174.900 0.084 0.000 0.977 129 G CA 0.501 45.649 45.100 0.081 0.000 0.652 129 G HN 0.689 nan 8.290 nan 0.000 0.531 130 I N 0.598 121.218 120.570 0.083 0.000 2.545 130 I HA 0.342 4.559 4.170 0.078 0.000 0.292 130 I C 0.025 176.180 176.117 0.064 0.000 1.040 130 I CA -1.469 59.880 61.300 0.082 0.000 1.068 130 I CB 1.657 39.719 38.000 0.104 0.000 1.251 130 I HN 0.146 nan 8.210 nan 0.000 0.424 131 D N 2.596 123.026 120.400 0.051 0.000 2.488 131 D HA -0.024 4.662 4.640 0.078 0.000 0.238 131 D C 1.410 177.742 176.300 0.054 0.000 1.138 131 D CA 0.460 54.484 54.000 0.041 0.000 0.873 131 D CB 1.115 41.933 40.800 0.030 0.000 1.183 131 D HN 0.600 nan 8.370 nan 0.000 0.458 132 S N 3.817 119.546 115.700 0.048 0.000 2.423 132 S HA -0.191 4.325 4.470 0.078 0.000 0.231 132 S C 1.845 176.502 174.600 0.096 0.000 1.014 132 S CA 0.442 58.690 58.200 0.080 0.000 0.965 132 S CB -0.167 63.031 63.200 -0.004 0.000 0.785 132 S HN 0.523 nan 8.310 nan 0.000 0.495 133 M N 2.863 122.492 119.600 0.048 0.000 2.117 133 M HA -0.028 4.498 4.480 0.078 0.000 0.262 133 M C 2.671 178.984 176.300 0.022 0.000 1.065 133 M CA 1.880 57.200 55.300 0.034 0.000 1.114 133 M CB -1.987 30.624 32.600 0.020 0.000 1.361 133 M HN 0.695 nan 8.290 nan 0.000 0.408 134 S N -0.105 115.606 115.700 0.018 0.000 2.383 134 S HA -0.147 4.370 4.470 0.078 0.000 0.227 134 S C 1.873 176.454 174.600 -0.031 0.000 1.026 134 S CA 0.890 59.089 58.200 -0.002 0.000 0.981 134 S CB -0.546 62.659 63.200 0.007 0.000 0.818 134 S HN 0.556 nan 8.310 nan 0.000 0.472 135 Q N 0.948 120.732 119.800 -0.025 0.000 2.079 135 Q HA -0.033 4.353 4.340 0.078 0.000 0.200 135 Q C 2.501 178.359 176.000 -0.237 0.000 0.974 135 Q CA 1.390 57.105 55.803 -0.146 0.000 0.840 135 Q CB -0.387 28.287 28.738 -0.107 0.000 0.898 135 Q HN 0.648 nan 8.270 nan 0.000 0.430 136 S N 0.816 116.487 115.700 -0.048 0.000 2.359 136 S HA -0.178 4.339 4.470 0.078 0.000 0.224 136 S C 1.883 176.429 174.600 -0.090 0.000 1.035 136 S CA 1.125 59.295 58.200 -0.049 0.000 1.018 136 S CB -0.224 63.014 63.200 0.064 0.000 0.876 136 S HN 0.325 nan 8.310 nan 0.000 0.448 137 L N 1.884 123.071 121.223 -0.059 0.000 2.017 137 L HA 0.097 4.483 4.340 0.078 0.000 0.208 137 L C 2.515 179.335 176.870 -0.083 0.000 1.073 137 L CA 2.222 57.030 54.840 -0.053 0.000 0.745 137 L CB -1.299 40.741 42.059 -0.032 0.000 0.894 137 L HN 0.325 nan 8.230 nan 0.000 0.432 138 A N -0.561 122.192 122.820 -0.111 0.000 1.940 138 A HA -0.179 4.188 4.320 0.078 0.000 0.219 138 A C 2.258 179.743 177.584 -0.165 0.000 1.176 138 A CA 2.077 54.038 52.037 -0.126 0.000 0.631 138 A CB -0.904 18.014 19.000 -0.137 0.000 0.814 138 A HN 0.536 nan 8.150 nan 0.000 0.446 139 L N -1.055 120.017 121.223 -0.250 0.000 2.109 139 L HA -0.122 4.265 4.340 0.078 0.000 0.207 139 L C 3.040 179.843 176.870 -0.113 0.000 1.086 139 L CA 0.857 55.528 54.840 -0.281 0.000 0.760 139 L CB -0.545 41.135 42.059 -0.632 0.000 0.910 139 L HN 0.419 nan 8.230 nan 0.000 0.437 140 A N 0.179 122.950 122.820 -0.082 0.000 2.019 140 A HA -0.199 4.167 4.320 0.078 0.000 0.219 140 A C 2.167 179.734 177.584 -0.027 0.000 1.164 140 A CA 1.437 53.461 52.037 -0.023 0.000 0.644 140 A CB -0.338 18.652 19.000 -0.016 0.000 0.805 140 A HN 0.330 nan 8.150 nan 0.000 0.449 141 K N -0.205 120.165 120.400 -0.050 0.000 2.525 141 K HA -0.015 4.351 4.320 0.078 0.000 0.192 141 K C -0.445 176.114 176.600 -0.069 0.000 1.029 141 K CA 0.230 56.485 56.287 -0.053 0.000 1.029 141 K CB 0.103 32.569 32.500 -0.056 0.000 0.814 141 K HN 0.256 nan 8.250 nan 0.000 0.503 142 K N 0.329 120.694 120.400 -0.059 0.000 3.619 142 K HA -0.110 4.257 4.320 0.078 0.000 0.275 142 K C -2.709 173.806 176.600 -0.142 0.000 0.993 142 K CA 0.313 56.563 56.287 -0.062 0.000 0.787 142 K CB -2.032 30.436 32.500 -0.054 0.000 1.431 142 K HN 0.290 nan 8.250 nan 0.000 0.451 143 P HA 0.038 nan 4.420 nan 0.000 0.270 143 P C 0.733 177.932 177.300 -0.169 0.000 1.223 143 P CA 0.157 63.162 63.100 -0.157 0.000 0.785 143 P CB 0.424 32.070 31.700 -0.090 0.000 0.923 144 H N 0.260 119.330 119.070 0.000 0.000 2.389 144 H HA 0.048 4.650 4.556 0.077 0.000 0.299 144 H C 0.676 176.033 175.328 0.048 0.000 1.081 144 H CA 1.110 57.179 56.048 0.036 0.000 1.345 144 H CB -0.037 29.724 29.762 -0.002 0.000 1.393 144 H HN 0.249 nan 8.280 nan 0.000 0.520 145 I N 0.962 121.567 120.570 0.057 0.000 2.509 145 I HA 0.276 4.492 4.170 0.078 0.000 0.293 145 I C -0.490 175.553 176.117 -0.125 0.000 1.020 145 I CA -0.788 60.451 61.300 -0.101 0.000 1.088 145 I CB 2.107 39.858 38.000 -0.414 0.000 1.267 145 I HN 0.057 nan 8.210 nan 0.000 0.430 146 I N 6.246 126.752 120.570 -0.106 0.000 2.406 146 I HA 0.464 4.681 4.170 0.078 0.000 0.290 146 I C -0.475 175.565 176.117 -0.128 0.000 0.999 146 I CA -0.516 60.722 61.300 -0.103 0.000 1.124 146 I CB 2.106 40.088 38.000 -0.029 0.000 1.289 146 I HN 0.343 nan 8.210 nan 0.000 0.441 147 I N 5.993 126.475 120.570 -0.147 0.000 2.382 147 I HA 0.720 4.937 4.170 0.078 0.000 0.286 147 I C -0.156 175.872 176.117 -0.148 0.000 1.002 147 I CA -0.215 61.007 61.300 -0.129 0.000 1.135 147 I CB 1.693 39.624 38.000 -0.114 0.000 1.288 147 I HN 0.620 nan 8.210 nan 0.000 0.448 148 A N 3.594 126.338 122.820 -0.126 0.000 2.539 148 A HA 0.830 5.197 4.320 0.078 0.000 0.296 148 A C -0.275 177.217 177.584 -0.153 0.000 1.073 148 A CA -0.653 51.303 52.037 -0.134 0.000 0.700 148 A CB 1.564 20.508 19.000 -0.093 0.000 1.296 148 A HN 0.636 nan 8.150 nan 0.000 0.405 149 T N -0.303 114.149 114.554 -0.170 0.000 2.913 149 T HA 0.524 4.921 4.350 0.078 0.000 0.287 149 T C -2.110 172.397 174.700 -0.322 0.000 1.008 149 T CA -1.467 60.469 62.100 -0.272 0.000 1.067 149 T CB 1.109 69.854 68.868 -0.204 0.000 0.996 149 T HN 0.238 nan 8.240 nan 0.000 0.513 150 P HA 0.042 nan 4.420 nan 0.000 0.216 150 P C 1.862 179.068 177.300 -0.155 0.000 1.153 150 P CA 1.028 63.898 63.100 -0.383 0.000 0.848 150 P CB -0.326 31.059 31.700 -0.526 0.000 0.787 151 G N -0.129 108.621 108.800 -0.083 0.000 2.418 151 G HA2 -0.263 3.744 3.960 0.078 0.000 0.217 151 G HA3 -0.263 3.744 3.960 0.078 0.000 0.217 151 G C 1.869 176.810 174.900 0.069 0.000 1.158 151 G CA 0.622 45.795 45.100 0.122 0.000 0.771 151 G HN 0.145 nan 8.290 nan 0.000 0.545 152 R N -0.126 120.400 120.500 0.043 0.000 2.092 152 R HA 0.107 4.493 4.340 0.078 0.000 0.231 152 R C 2.362 178.737 176.300 0.124 0.000 1.119 152 R CA 0.809 56.950 56.100 0.069 0.000 0.970 152 R CB -0.839 29.498 30.300 0.062 0.000 0.864 152 R HN 0.343 nan 8.270 nan 0.000 0.440 153 L N 0.066 121.336 121.223 0.078 0.000 2.046 153 L HA -0.115 4.272 4.340 0.078 0.000 0.208 153 L C 1.840 178.821 176.870 0.184 0.000 1.077 153 L CA 1.655 56.580 54.840 0.141 0.000 0.747 153 L CB -0.416 41.688 42.059 0.075 0.000 0.896 153 L HN 0.197 nan 8.230 nan 0.000 0.432 154 I N -0.286 120.347 120.570 0.105 0.000 2.208 154 I HA -0.284 3.933 4.170 0.078 0.000 0.245 154 I C 2.155 178.321 176.117 0.081 0.000 1.097 154 I CA 1.310 62.664 61.300 0.090 0.000 1.363 154 I CB -1.315 36.724 38.000 0.064 0.000 1.051 154 I HN 0.337 nan 8.210 nan 0.000 0.413 155 D N -0.002 120.424 120.400 0.042 0.000 2.116 155 D HA -0.212 4.474 4.640 0.078 0.000 0.193 155 D C 2.160 178.406 176.300 -0.089 0.000 0.998 155 D CA 1.358 55.326 54.000 -0.055 0.000 0.836 155 D CB -0.312 40.398 40.800 -0.150 0.000 0.951 155 D HN 0.430 nan 8.370 nan 0.000 0.449 156 H N -0.021 119.096 119.070 0.078 0.000 2.395 156 H HA 0.038 4.637 4.556 0.072 0.000 0.299 156 H C 2.463 177.984 175.328 0.321 0.000 1.070 156 H CA 0.481 56.600 56.048 0.117 0.000 1.356 156 H CB -0.094 29.624 29.762 -0.074 0.000 1.401 156 H HN 0.169 nan 8.280 nan 0.000 0.524 157 L N 0.567 122.040 121.223 0.416 0.000 2.131 157 L HA -0.161 4.225 4.340 0.078 0.000 0.210 157 L C 2.286 179.232 176.870 0.128 0.000 1.092 157 L CA 1.240 56.222 54.840 0.237 0.000 0.759 157 L CB -0.195 41.922 42.059 0.097 0.000 0.903 157 L HN 0.263 nan 8.230 nan 0.000 0.435 158 E N -0.471 119.787 120.200 0.098 0.000 2.122 158 E HA -0.072 4.324 4.350 0.078 0.000 0.190 158 E C 1.412 178.040 176.600 0.047 0.000 0.977 158 E CA 0.730 57.160 56.400 0.050 0.000 0.820 158 E CB 0.197 29.914 29.700 0.028 0.000 0.770 158 E HN 0.486 nan 8.360 nan 0.000 0.462 159 N N -0.422 118.307 118.700 0.048 0.000 2.257 159 N HA 0.028 4.815 4.740 0.078 0.000 0.200 159 N C -0.312 175.230 175.510 0.052 0.000 1.163 159 N CA 0.281 53.344 53.050 0.022 0.000 0.891 159 N CB 1.240 39.706 38.487 -0.035 0.000 1.067 159 N HN -0.101 nan 8.380 nan 0.000 0.497 160 T N 2.115 116.743 114.554 0.124 0.000 2.727 160 T HA 0.105 4.502 4.350 0.078 0.000 0.298 160 T C 0.344 175.145 174.700 0.168 0.000 0.942 160 T CA -0.262 61.937 62.100 0.165 0.000 0.997 160 T CB 1.459 70.489 68.868 0.270 0.000 0.917 160 T HN 0.010 nan 8.240 nan 0.000 0.487 161 K N 2.331 122.794 120.400 0.106 0.000 2.484 161 K HA 0.215 4.581 4.320 0.078 0.000 0.280 161 K C 1.393 178.057 176.600 0.107 0.000 1.013 161 K CA 1.095 57.433 56.287 0.086 0.000 1.029 161 K CB -0.177 32.356 32.500 0.056 0.000 0.902 161 K HN 0.851 nan 8.250 nan 0.000 0.481 162 G N 3.578 112.433 108.800 0.092 0.000 2.205 162 G HA2 -0.300 3.706 3.960 0.078 0.000 0.261 162 G HA3 -0.300 3.706 3.960 0.078 0.000 0.261 162 G C -0.216 174.766 174.900 0.137 0.000 0.980 162 G CA 0.249 45.402 45.100 0.088 0.000 0.632 162 G HN 0.611 nan 8.290 nan 0.000 0.533 163 F N 2.897 122.857 119.950 0.017 0.000 2.420 163 F HA 0.614 5.188 4.527 0.077 0.000 0.352 163 F C 0.145 175.953 175.800 0.013 0.000 1.108 163 F CA -1.234 56.775 58.000 0.014 0.000 1.162 163 F CB 0.580 39.600 39.000 0.032 0.000 1.118 163 F HN 0.538 nan 8.300 nan 0.000 0.510 164 N N 3.741 122.023 118.700 -0.698 0.000 2.825 164 N HA 0.387 5.174 4.740 0.078 0.000 0.253 164 N C -1.696 173.451 175.510 -0.606 0.000 1.426 164 N CA -0.891 51.761 53.050 -0.663 0.000 0.851 164 N CB 1.144 39.467 38.487 -0.272 0.000 1.470 164 N HN 0.469 nan 8.380 nan 0.000 0.517 165 L N 0.195 121.176 121.223 -0.402 0.000 3.110 165 L HA 0.415 4.802 4.340 0.078 0.000 0.266 165 L C 1.357 178.149 176.870 -0.130 0.000 1.257 165 L CA -0.300 54.399 54.840 -0.234 0.000 1.038 165 L CB -0.072 41.869 42.059 -0.197 0.000 1.395 165 L HN 0.516 nan 8.230 nan 0.000 0.566 166 R N 0.613 121.043 120.500 -0.117 0.000 2.189 166 R HA -0.023 4.363 4.340 0.078 0.000 0.223 166 R C 2.085 178.359 176.300 -0.044 0.000 1.092 166 R CA 1.156 57.212 56.100 -0.073 0.000 0.989 166 R CB -0.046 30.217 30.300 -0.062 0.000 0.876 166 R HN 0.375 nan 8.270 nan 0.000 0.457 167 A N 0.844 123.647 122.820 -0.028 0.000 2.218 167 A HA 0.125 4.492 4.320 0.078 0.000 0.209 167 A C 0.817 178.408 177.584 0.011 0.000 1.168 167 A CA -0.087 51.957 52.037 0.012 0.000 0.804 167 A CB 0.003 19.029 19.000 0.044 0.000 0.834 167 A HN 0.100 nan 8.150 nan 0.000 0.482 168 L N 0.343 121.550 121.223 -0.027 0.000 2.490 168 L HA 0.062 4.448 4.340 0.078 0.000 0.274 168 L C 1.137 177.929 176.870 -0.128 0.000 1.201 168 L CA -0.248 54.558 54.840 -0.057 0.000 0.869 168 L CB 0.585 42.609 42.059 -0.058 0.000 1.123 168 L HN 0.181 nan 8.230 nan 0.000 0.484 169 K N 2.614 122.852 120.400 -0.269 0.000 2.367 169 K HA 0.191 4.558 4.320 0.078 0.000 0.195 169 K C -0.647 175.633 176.600 -0.533 0.000 1.060 169 K CA 0.466 56.501 56.287 -0.420 0.000 1.022 169 K CB 0.583 32.713 32.500 -0.618 0.000 0.894 169 K HN 0.351 nan 8.250 nan 0.000 0.540 170 Y N 0.005 120.103 120.300 -0.337 0.000 2.457 170 Y HA 0.419 5.015 4.550 0.076 0.000 0.343 170 Y C -0.887 174.979 175.900 -0.057 0.000 0.994 170 Y CA -1.292 56.725 58.100 -0.139 0.000 1.031 170 Y CB 1.994 40.407 38.460 -0.080 0.000 1.246 170 Y HN -0.209 nan 8.280 nan 0.000 0.449 171 L N 3.841 125.158 121.223 0.156 0.000 2.385 171 L HA 0.882 5.269 4.340 0.078 0.000 0.273 171 L C -1.746 175.225 176.870 0.169 0.000 0.990 171 L CA -0.730 54.172 54.840 0.104 0.000 0.821 171 L CB 1.796 43.874 42.059 0.031 0.000 1.279 171 L HN 0.390 nan 8.230 nan 0.000 0.412 172 V N 5.766 125.714 119.914 0.056 0.000 2.540 172 V HA 0.525 4.692 4.120 0.078 0.000 0.302 172 V C -0.242 175.808 176.094 -0.074 0.000 1.035 172 V CA -0.449 61.822 62.300 -0.047 0.000 0.873 172 V CB 1.776 33.316 31.823 -0.472 0.000 0.992 172 V HN 0.791 nan 8.190 nan 0.000 0.428 173 M N 4.066 123.661 119.600 -0.008 0.000 2.044 173 M HA 0.425 4.951 4.480 0.078 0.000 0.333 173 M C -1.003 175.328 176.300 0.051 0.000 1.004 173 M CA -0.326 54.974 55.300 0.000 0.000 0.954 173 M CB 1.234 33.847 32.600 0.022 0.000 1.468 173 M HN 0.564 nan 8.290 nan 0.000 0.414 174 D N 3.107 123.512 120.400 0.008 0.000 2.177 174 D HA 0.192 4.878 4.640 0.078 0.000 0.247 174 D C -0.247 176.114 176.300 0.102 0.000 1.063 174 D CA 0.428 54.475 54.000 0.078 0.000 0.867 174 D CB 0.880 41.684 40.800 0.007 0.000 1.168 174 D HN 0.678 nan 8.370 nan 0.000 0.445 175 E N 1.560 121.851 120.200 0.150 0.000 2.252 175 E HA -0.261 4.135 4.350 0.078 0.000 0.218 175 E C 0.442 177.105 176.600 0.106 0.000 1.253 175 E CA 0.417 56.892 56.400 0.124 0.000 0.705 175 E CB -1.269 28.491 29.700 0.100 0.000 1.172 175 E HN 0.496 nan 8.360 nan 0.000 0.369 176 A N 1.308 124.192 122.820 0.107 0.000 1.969 176 A HA -0.240 4.127 4.320 0.078 0.000 0.218 176 A C 1.875 179.508 177.584 0.082 0.000 1.169 176 A CA 1.798 53.886 52.037 0.084 0.000 0.635 176 A CB -0.152 18.890 19.000 0.069 0.000 0.810 176 A HN 0.543 nan 8.150 nan 0.000 0.445 177 D N 0.216 120.663 120.400 0.079 0.000 2.123 177 D HA -0.224 4.463 4.640 0.078 0.000 0.196 177 D C 1.869 178.215 176.300 0.077 0.000 0.992 177 D CA 1.547 55.588 54.000 0.069 0.000 0.833 177 D CB -0.655 40.182 40.800 0.062 0.000 0.954 177 D HN 0.512 nan 8.370 nan 0.000 0.455 178 R N 0.031 120.584 120.500 0.088 0.000 2.090 178 R HA 0.111 4.498 4.340 0.078 0.000 0.228 178 R C 2.736 179.120 176.300 0.140 0.000 1.110 178 R CA 0.716 56.875 56.100 0.098 0.000 0.973 178 R CB -0.323 30.035 30.300 0.097 0.000 0.869 178 R HN 0.269 nan 8.270 nan 0.000 0.440 179 I N 1.089 121.752 120.570 0.156 0.000 2.163 179 I HA -0.330 3.887 4.170 0.078 0.000 0.243 179 I C 2.192 178.461 176.117 0.252 0.000 1.085 179 I CA 1.543 62.988 61.300 0.242 0.000 1.347 179 I CB -0.300 37.784 38.000 0.139 0.000 1.044 179 I HN 0.149 nan 8.210 nan 0.000 0.408 180 L N 0.151 121.461 121.223 0.145 0.000 2.109 180 L HA -0.155 4.232 4.340 0.078 0.000 0.207 180 L C 2.116 179.025 176.870 0.065 0.000 1.086 180 L CA 1.022 55.925 54.840 0.104 0.000 0.760 180 L CB -0.701 41.400 42.059 0.071 0.000 0.910 180 L HN 0.277 nan 8.230 nan 0.000 0.437 181 N N -0.036 118.701 118.700 0.061 0.000 2.453 181 N HA -0.084 4.702 4.740 0.078 0.000 0.183 181 N C 1.474 176.983 175.510 -0.001 0.000 1.041 181 N CA 1.121 54.189 53.050 0.029 0.000 0.900 181 N CB -0.036 38.473 38.487 0.036 0.000 0.961 181 N HN 0.385 nan 8.380 nan 0.000 0.443 182 M N 0.154 119.756 119.600 0.003 0.000 2.453 182 M HA 0.055 4.582 4.480 0.078 0.000 0.239 182 M C -0.597 175.486 176.300 -0.361 0.000 1.151 182 M CA 0.168 55.397 55.300 -0.118 0.000 0.989 182 M CB 0.348 32.936 32.600 -0.020 0.000 1.548 182 M HN -0.112 nan 8.290 nan 0.000 0.479 183 D N -0.854 119.428 120.400 -0.197 0.000 3.051 183 D HA -0.171 4.515 4.640 0.078 0.000 0.218 183 D C -0.172 175.998 176.300 -0.217 0.000 1.129 183 D CA 0.781 54.660 54.000 -0.202 0.000 0.868 183 D CB -1.776 38.892 40.800 -0.220 0.000 1.100 183 D HN 0.326 nan 8.370 nan 0.000 0.429 184 F N 0.454 120.413 119.950 0.015 0.000 2.645 184 F HA 0.172 4.713 4.527 0.023 0.000 0.300 184 F C 1.855 177.663 175.800 0.013 0.000 1.115 184 F CA -0.038 57.971 58.000 0.015 0.000 1.355 184 F CB 0.216 39.227 39.000 0.018 0.000 1.026 184 F HN -0.133 nan 8.300 nan 0.000 0.536 185 E N -0.157 120.132 120.200 0.147 0.000 2.049 185 E HA -0.196 4.200 4.350 0.078 0.000 0.198 185 E C 2.205 178.856 176.600 0.085 0.000 1.007 185 E CA 2.193 58.651 56.400 0.096 0.000 0.809 185 E CB -0.684 29.048 29.700 0.054 0.000 0.749 185 E HN 0.165 nan 8.360 nan 0.000 0.450 186 T N 0.458 115.059 114.554 0.078 0.000 2.777 186 T HA -0.124 4.272 4.350 0.078 0.000 0.266 186 T C 1.565 176.312 174.700 0.077 0.000 1.040 186 T CA 1.473 63.611 62.100 0.063 0.000 1.141 186 T CB -0.218 68.679 68.868 0.050 0.000 0.868 186 T HN 0.115 nan 8.240 nan 0.000 0.444 187 E N 0.526 120.800 120.200 0.124 0.000 2.077 187 E HA -0.058 4.339 4.350 0.078 0.000 0.193 187 E C 2.307 178.946 176.600 0.065 0.000 0.989 187 E CA 0.634 57.102 56.400 0.114 0.000 0.800 187 E CB -0.483 29.332 29.700 0.192 0.000 0.746 187 E HN 0.207 nan 8.360 nan 0.000 0.452 188 V N 1.145 121.103 119.914 0.073 0.000 2.343 188 V HA -0.294 3.873 4.120 0.078 0.000 0.247 188 V C 2.018 178.127 176.094 0.025 0.000 1.051 188 V CA 2.207 64.527 62.300 0.034 0.000 1.036 188 V CB -0.533 31.315 31.823 0.043 0.000 0.654 188 V HN 0.317 nan 8.190 nan 0.000 0.451 189 D N -0.225 120.194 120.400 0.032 0.000 2.117 189 D HA -0.201 4.486 4.640 0.078 0.000 0.197 189 D C 2.192 178.500 176.300 0.013 0.000 0.987 189 D CA 1.414 55.425 54.000 0.019 0.000 0.829 189 D CB -0.064 40.749 40.800 0.022 0.000 0.961 189 D HN 0.380 nan 8.370 nan 0.000 0.460 190 K N -0.240 120.172 120.400 0.019 0.000 2.057 190 K HA -0.094 4.273 4.320 0.078 0.000 0.207 190 K C 2.245 178.846 176.600 0.002 0.000 1.049 190 K CA 1.135 57.430 56.287 0.013 0.000 0.931 190 K CB -0.128 32.385 32.500 0.023 0.000 0.714 190 K HN 0.280 nan 8.250 nan 0.000 0.440 191 I N 1.231 121.803 120.570 0.003 0.000 2.226 191 I HA -0.282 3.935 4.170 0.078 0.000 0.245 191 I C 2.057 178.163 176.117 -0.019 0.000 1.100 191 I CA 1.163 62.457 61.300 -0.009 0.000 1.374 191 I CB -0.239 37.755 38.000 -0.010 0.000 1.057 191 I HN 0.122 nan 8.210 nan 0.000 0.413 192 L N 0.341 121.556 121.223 -0.013 0.000 2.265 192 L HA -0.182 4.204 4.340 0.078 0.000 0.215 192 L C 2.303 179.159 176.870 -0.023 0.000 1.117 192 L CA 0.898 55.727 54.840 -0.018 0.000 0.782 192 L CB -0.532 41.520 42.059 -0.013 0.000 0.914 192 L HN 0.190 nan 8.230 nan 0.000 0.441 193 K N 0.054 120.443 120.400 -0.019 0.000 2.366 193 K HA 0.011 4.378 4.320 0.078 0.000 0.198 193 K C 1.341 177.923 176.600 -0.031 0.000 1.044 193 K CA 0.890 57.164 56.287 -0.022 0.000 0.973 193 K CB 0.064 32.556 32.500 -0.015 0.000 0.767 193 K HN 0.365 nan 8.250 nan 0.000 0.475 194 V N -0.950 118.941 119.914 -0.038 0.000 3.085 194 V HA 0.363 4.530 4.120 0.078 0.000 0.345 194 V C 0.334 176.386 176.094 -0.070 0.000 1.397 194 V CA -0.752 61.515 62.300 -0.054 0.000 1.165 194 V CB -0.933 30.854 31.823 -0.060 0.000 1.153 194 V HN 0.082 nan 8.190 nan 0.000 0.495 195 I N -2.656 117.879 120.570 -0.059 0.000 2.910 195 I HA 0.839 5.055 4.170 0.078 0.000 0.310 195 I C -2.700 173.382 176.117 -0.058 0.000 1.043 195 I CA -2.729 58.533 61.300 -0.064 0.000 1.053 195 I CB 1.657 39.622 38.000 -0.057 0.000 1.242 195 I HN -0.104 nan 8.210 nan 0.000 0.452 196 P HA 0.243 nan 4.420 nan 0.000 0.275 196 P C 0.009 177.272 177.300 -0.061 0.000 1.227 196 P CA -0.381 62.684 63.100 -0.059 0.000 0.781 196 P CB 0.962 32.624 31.700 -0.063 0.000 0.906 197 R N 1.556 122.023 120.500 -0.055 0.000 2.092 197 R HA -0.077 4.309 4.340 0.078 0.000 0.231 197 R C -0.264 175.994 176.300 -0.070 0.000 1.119 197 R CA 1.151 57.217 56.100 -0.056 0.000 0.970 197 R CB -0.130 30.143 30.300 -0.046 0.000 0.864 197 R HN 0.426 nan 8.270 nan 0.000 0.440 198 D N 1.940 122.297 120.400 -0.071 0.000 2.453 198 D HA 0.089 4.776 4.640 0.078 0.000 0.223 198 D C -0.357 175.873 176.300 -0.116 0.000 1.183 198 D CA 0.241 54.192 54.000 -0.082 0.000 0.933 198 D CB 0.483 41.245 40.800 -0.062 0.000 1.038 198 D HN 0.376 nan 8.370 nan 0.000 0.513 199 R N -0.699 119.710 120.500 -0.151 0.000 2.733 199 R HA 0.632 5.018 4.340 0.078 0.000 0.272 199 R C -1.155 174.978 176.300 -0.279 0.000 1.029 199 R CA -1.112 54.850 56.100 -0.231 0.000 0.888 199 R CB 1.230 31.418 30.300 -0.187 0.000 1.251 199 R HN -0.250 nan 8.270 nan 0.000 0.464 200 K N 0.496 120.622 120.400 -0.457 0.000 2.138 200 K HA 0.492 4.858 4.320 0.078 0.000 0.263 200 K C -1.169 175.299 176.600 -0.220 0.000 0.965 200 K CA -0.303 55.727 56.287 -0.428 0.000 0.868 200 K CB 2.327 34.395 32.500 -0.720 0.000 1.083 200 K HN 0.599 nan 8.250 nan 0.000 0.443 201 T N 2.451 116.919 114.554 -0.143 0.000 2.886 201 T HA 0.544 4.941 4.350 0.078 0.000 0.292 201 T C -1.014 173.654 174.700 -0.052 0.000 1.012 201 T CA -0.647 61.446 62.100 -0.011 0.000 0.982 201 T CB 0.416 69.261 68.868 -0.039 0.000 1.018 201 T HN 0.234 nan 8.240 nan 0.000 0.451 202 F N 1.971 121.942 119.950 0.034 0.000 2.508 202 F HA 0.726 5.300 4.527 0.078 0.000 0.325 202 F C -0.216 175.537 175.800 -0.080 0.000 1.090 202 F CA -1.152 56.837 58.000 -0.017 0.000 0.945 202 F CB 1.693 40.782 39.000 0.148 0.000 1.156 202 F HN 0.275 nan 8.300 nan 0.000 0.463 203 L N 3.617 124.828 121.223 -0.021 0.000 2.409 203 L HA 0.618 5.004 4.340 0.078 0.000 0.272 203 L C -1.833 174.904 176.870 -0.222 0.000 0.980 203 L CA -0.356 54.462 54.840 -0.036 0.000 0.826 203 L CB 1.142 43.180 42.059 -0.035 0.000 1.268 203 L HN 0.501 nan 8.230 nan 0.000 0.407 204 F N 3.137 123.132 119.950 0.074 0.000 2.495 204 F HA 0.712 5.285 4.527 0.076 0.000 0.327 204 F C 0.291 176.130 175.800 0.065 0.000 1.103 204 F CA -0.367 57.686 58.000 0.090 0.000 0.949 204 F CB 2.272 41.342 39.000 0.118 0.000 1.142 204 F HN 0.415 nan 8.300 nan 0.000 0.457 205 S N 0.789 116.613 115.700 0.207 0.000 2.550 205 S HA 0.664 5.180 4.470 0.078 0.000 0.270 205 S C 0.300 174.976 174.600 0.126 0.000 1.145 205 S CA -0.021 58.262 58.200 0.139 0.000 0.852 205 S CB 1.507 64.756 63.200 0.082 0.000 1.119 205 S HN 0.776 nan 8.310 nan 0.000 0.465 206 A N 1.940 124.820 122.820 0.100 0.000 1.969 206 A HA 0.282 4.648 4.320 0.078 0.000 0.218 206 A C 1.161 178.783 177.584 0.063 0.000 1.169 206 A CA 1.852 53.938 52.037 0.081 0.000 0.635 206 A CB -0.796 18.244 19.000 0.066 0.000 0.810 206 A HN 1.365 nan 8.150 nan 0.000 0.445 207 T N -4.920 109.666 114.554 0.054 0.000 2.864 207 T HA 0.563 4.960 4.350 0.078 0.000 0.299 207 T C -0.646 174.074 174.700 0.034 0.000 1.166 207 T CA -0.694 61.430 62.100 0.040 0.000 1.007 207 T CB 1.141 70.029 68.868 0.032 0.000 1.219 207 T HN 0.099 nan 8.240 nan 0.000 0.506 208 M N 3.363 122.977 119.600 0.024 0.000 2.144 208 M HA 0.569 5.096 4.480 0.078 0.000 0.356 208 M C -0.043 176.267 176.300 0.016 0.000 1.217 208 M CA 0.013 55.323 55.300 0.017 0.000 1.087 208 M CB 0.423 33.029 32.600 0.009 0.000 1.609 208 M HN 1.071 nan 8.290 nan 0.000 0.467 209 T N 1.158 115.722 114.554 0.017 0.000 2.907 209 T HA 0.533 4.929 4.350 0.078 0.000 0.290 209 T C 0.732 175.439 174.700 0.012 0.000 1.066 209 T CA -0.939 61.170 62.100 0.015 0.000 1.012 209 T CB 1.379 70.258 68.868 0.019 0.000 1.184 209 T HN 0.696 nan 8.240 nan 0.000 0.522 210 K N 0.161 120.567 120.400 0.010 0.000 2.074 210 K HA -0.134 4.233 4.320 0.078 0.000 0.209 210 K C 2.212 178.818 176.600 0.010 0.000 1.048 210 K CA 1.513 57.805 56.287 0.008 0.000 0.926 210 K CB -0.158 32.346 32.500 0.007 0.000 0.713 210 K HN 0.568 nan 8.250 nan 0.000 0.444 211 K N 0.798 121.206 120.400 0.014 0.000 2.057 211 K HA -0.102 4.264 4.320 0.078 0.000 0.206 211 K C 1.954 178.566 176.600 0.019 0.000 1.050 211 K CA 0.994 57.291 56.287 0.017 0.000 0.935 211 K CB 0.124 32.637 32.500 0.021 0.000 0.715 211 K HN -0.071 nan 8.250 nan 0.000 0.439 212 V N 1.171 121.097 119.914 0.021 0.000 2.407 212 V HA -0.233 3.933 4.120 0.078 0.000 0.248 212 V C 2.396 178.496 176.094 0.010 0.000 1.055 212 V CA 1.871 64.183 62.300 0.020 0.000 1.049 212 V CB -0.479 31.358 31.823 0.024 0.000 0.662 212 V HN 0.405 nan 8.190 nan 0.000 0.455 213 Q N 0.797 120.601 119.800 0.006 0.000 2.084 213 Q HA -0.235 4.151 4.340 0.078 0.000 0.202 213 Q C 2.239 178.238 176.000 -0.001 0.000 0.978 213 Q CA 2.192 57.995 55.803 -0.000 0.000 0.844 213 Q CB -0.392 28.346 28.738 0.000 0.000 0.898 213 Q HN 0.641 nan 8.270 nan 0.000 0.426 214 K N -0.614 119.787 120.400 0.003 0.000 2.026 214 K HA -0.187 4.179 4.320 0.078 0.000 0.208 214 K C 1.932 178.533 176.600 0.002 0.000 1.048 214 K CA 1.452 57.740 56.287 0.002 0.000 0.929 214 K CB -0.326 32.178 32.500 0.006 0.000 0.713 214 K HN 0.313 nan 8.250 nan 0.000 0.439 215 L N 1.857 123.083 121.223 0.007 0.000 2.056 215 L HA -0.187 4.200 4.340 0.078 0.000 0.207 215 L C 2.441 179.309 176.870 -0.003 0.000 1.078 215 L CA 2.053 56.897 54.840 0.007 0.000 0.749 215 L CB -0.752 41.317 42.059 0.016 0.000 0.901 215 L HN 0.407 nan 8.230 nan 0.000 0.433 216 Q N -0.526 119.269 119.800 -0.007 0.000 2.124 216 Q HA -0.206 4.180 4.340 0.078 0.000 0.202 216 Q C 2.147 178.133 176.000 -0.022 0.000 0.977 216 Q CA 1.870 57.661 55.803 -0.019 0.000 0.850 216 Q CB -0.631 28.092 28.738 -0.025 0.000 0.901 216 Q HN 0.439 nan 8.270 nan 0.000 0.429 217 R N 0.030 120.520 120.500 -0.017 0.000 2.189 217 R HA 0.106 4.492 4.340 0.078 0.000 0.223 217 R C 2.100 178.389 176.300 -0.018 0.000 1.092 217 R CA 1.029 57.118 56.100 -0.018 0.000 0.989 217 R CB -0.267 30.025 30.300 -0.014 0.000 0.876 217 R HN 0.468 nan 8.270 nan 0.000 0.457 218 A N 0.011 122.822 122.820 -0.014 0.000 2.072 218 A HA 0.186 4.552 4.320 0.078 0.000 0.216 218 A C 1.808 179.381 177.584 -0.019 0.000 1.156 218 A CA 1.181 53.210 52.037 -0.014 0.000 0.701 218 A CB 0.183 19.179 19.000 -0.007 0.000 0.816 218 A HN 0.319 nan 8.150 nan 0.000 0.458 219 A N -1.820 120.987 122.820 -0.022 0.000 2.427 219 A HA 0.612 4.979 4.320 0.078 0.000 0.225 219 A C 0.077 177.638 177.584 -0.038 0.000 1.257 219 A CA 0.023 52.045 52.037 -0.026 0.000 0.985 219 A CB 0.313 19.303 19.000 -0.016 0.000 1.136 219 A HN 0.280 nan 8.150 nan 0.000 0.538 220 L N -0.198 120.999 121.223 -0.043 0.000 2.354 220 L HA 0.610 4.996 4.340 0.078 0.000 0.269 220 L C -0.447 176.387 176.870 -0.060 0.000 1.005 220 L CA -0.530 54.274 54.840 -0.060 0.000 0.819 220 L CB 2.045 44.063 42.059 -0.067 0.000 1.311 220 L HN 0.029 nan 8.230 nan 0.000 0.423 221 K N 1.881 122.238 120.400 -0.071 0.000 2.358 221 K HA 0.396 4.762 4.320 0.078 0.000 0.260 221 K C -0.081 176.479 176.600 -0.067 0.000 0.956 221 K CA -0.274 55.974 56.287 -0.064 0.000 0.834 221 K CB 0.570 33.030 32.500 -0.066 0.000 1.102 221 K HN 0.461 nan 8.250 nan 0.000 0.431 222 N N 3.230 121.897 118.700 -0.055 0.000 2.705 222 N HA -0.134 4.652 4.740 0.078 0.000 0.255 222 N C -2.505 172.968 175.510 -0.063 0.000 1.008 222 N CA 0.606 53.625 53.050 -0.051 0.000 0.742 222 N CB -0.451 38.008 38.487 -0.046 0.000 0.906 222 N HN 0.491 nan 8.380 nan 0.000 0.541 223 P HA 0.173 nan 4.420 nan 0.000 0.276 223 P C -0.347 176.910 177.300 -0.072 0.000 1.244 223 P CA -0.416 62.631 63.100 -0.088 0.000 0.801 223 P CB 0.981 32.624 31.700 -0.094 0.000 1.006 224 V N 2.511 122.379 119.914 -0.078 0.000 2.439 224 V HA 0.227 4.394 4.120 0.078 0.000 0.282 224 V C 0.841 176.901 176.094 -0.058 0.000 1.039 224 V CA -0.497 61.771 62.300 -0.055 0.000 0.913 224 V CB 0.853 32.652 31.823 -0.041 0.000 0.983 224 V HN 0.512 nan 8.190 nan 0.000 0.460 225 K N 3.684 124.059 120.400 -0.041 0.000 2.276 225 K HA 0.379 4.745 4.320 0.078 0.000 0.285 225 K C -1.152 175.436 176.600 -0.020 0.000 1.062 225 K CA -0.367 55.897 56.287 -0.039 0.000 0.918 225 K CB 0.454 32.937 32.500 -0.028 0.000 1.055 225 K HN 0.789 nan 8.250 nan 0.000 0.477 226 C N 4.378 123.668 119.300 -0.017 0.000 2.291 226 C HA 0.593 5.099 4.460 0.078 0.000 0.322 226 C C -0.108 174.904 174.990 0.036 0.000 1.205 226 C CA -0.822 58.208 59.018 0.019 0.000 1.495 226 C CB -0.091 27.678 27.740 0.048 0.000 2.127 226 C HN 0.815 nan 8.230 nan 0.000 0.452 227 A N 3.384 126.225 122.820 0.034 0.000 2.342 227 A HA 0.930 5.297 4.320 0.078 0.000 0.323 227 A C -0.334 177.276 177.584 0.043 0.000 1.125 227 A CA -0.380 51.682 52.037 0.041 0.000 0.785 227 A CB 0.973 19.988 19.000 0.025 0.000 1.221 227 A HN 1.362 nan 8.150 nan 0.000 0.463 228 V N -0.366 119.579 119.914 0.052 0.000 3.078 228 V HA 0.721 4.887 4.120 0.078 0.000 0.311 228 V C 0.242 176.355 176.094 0.032 0.000 1.138 228 V CA -0.234 62.089 62.300 0.037 0.000 1.007 228 V CB 1.607 33.453 31.823 0.038 0.000 1.045 228 V HN 0.710 nan 8.190 nan 0.000 0.432 229 S N 1.015 116.727 115.700 0.019 0.000 2.535 229 S HA 0.369 4.886 4.470 0.078 0.000 0.214 229 S C 0.622 175.228 174.600 0.009 0.000 0.980 229 S CA 0.496 58.705 58.200 0.016 0.000 0.907 229 S CB -0.153 63.053 63.200 0.010 0.000 0.790 229 S HN 1.420 nan 8.310 nan 0.000 0.510 230 S N 0.000 115.702 115.700 0.004 0.000 2.498 230 S HA 0.000 4.516 4.470 0.078 0.000 0.327 230 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 230 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517