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 1adg_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.019 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 T N 2.618 117.156 114.554 -0.027 0.000 3.007 2 T HA 0.037 nan 4.350 nan 0.000 0.270 2 T C 1.691 176.361 174.700 -0.050 0.000 1.107 2 T CA 1.128 63.194 62.100 -0.056 0.000 1.118 2 T CB -0.438 68.376 68.868 -0.090 0.000 0.889 2 T HN 0.059 8.289 8.240 -0.016 0.000 0.506 3 A N 2.656 125.460 122.820 -0.027 0.000 1.929 3 A HA -0.399 nan 4.320 nan 0.000 0.221 3 A C 1.322 178.890 177.584 -0.027 0.000 1.211 3 A CA 2.652 54.677 52.037 -0.021 0.000 0.657 3 A CB -0.923 18.070 19.000 -0.013 0.000 0.827 3 A HN 0.206 8.289 8.150 -0.018 0.056 0.462 4 G N -6.807 101.976 108.800 -0.029 0.000 2.712 4 G HA2 -0.108 nan 3.960 nan 0.000 0.212 4 G HA3 -0.108 nan 3.960 nan 0.000 0.212 4 G C -0.269 174.610 174.900 -0.036 0.000 1.142 4 G CA -0.259 44.823 45.100 -0.029 0.000 0.789 4 G HN 0.189 8.462 8.290 -0.029 0.000 0.535 5 K N -0.754 119.619 120.400 -0.044 0.000 2.495 5 K HA 0.295 nan 4.320 nan 0.000 0.268 5 K C -0.406 176.154 176.600 -0.067 0.000 1.008 5 K CA -1.909 54.349 56.287 -0.048 0.000 0.882 5 K CB 1.949 34.425 32.500 -0.040 0.000 1.443 5 K HN -0.246 7.808 8.250 -0.048 0.167 0.447 6 V N 0.771 120.648 119.914 -0.061 0.000 2.681 6 V HA -0.090 nan 4.120 nan 0.000 0.306 6 V C -0.032 176.005 176.094 -0.095 0.000 1.077 6 V CA 1.257 63.516 62.300 -0.070 0.000 1.224 6 V CB -0.735 31.061 31.823 -0.044 0.000 0.879 6 V HN 0.411 8.572 8.190 -0.048 0.000 0.494 7 I N 8.494 128.982 120.570 -0.137 0.000 2.525 7 I HA 0.334 nan 4.170 nan 0.000 0.301 7 I C -1.199 174.848 176.117 -0.117 0.000 0.992 7 I CA -1.467 59.712 61.300 -0.202 0.000 1.162 7 I CB 3.177 40.910 38.000 -0.444 0.000 1.332 7 I HN 0.499 8.631 8.210 -0.129 0.000 0.458 8 K N 6.322 126.669 120.400 -0.089 0.000 2.323 8 K HA 0.577 nan 4.320 nan 0.000 0.259 8 K C -1.653 174.951 176.600 0.007 0.000 0.947 8 K CA -0.762 55.517 56.287 -0.014 0.000 0.819 8 K CB 1.181 33.681 32.500 0.001 0.000 1.109 8 K HN 0.086 8.267 8.250 -0.116 0.000 0.429 9 C N 1.268 120.607 119.300 0.065 0.000 3.332 9 C HA 0.622 nan 4.460 nan 0.000 0.329 9 C C -1.854 173.223 174.990 0.146 0.000 1.434 9 C CA -3.027 56.059 59.018 0.113 0.000 1.314 9 C CB 4.140 31.982 27.740 0.170 0.000 1.664 9 C HN 1.012 9.185 8.230 0.084 0.108 0.457 10 K N -0.061 120.448 120.400 0.181 0.000 2.185 10 K HA 0.503 nan 4.320 nan 0.000 0.271 10 K C -1.470 175.292 176.600 0.270 0.000 1.013 10 K CA -0.003 56.418 56.287 0.223 0.000 0.943 10 K CB 1.250 33.910 32.500 0.268 0.000 0.998 10 K HN 0.046 8.696 8.250 0.190 -0.286 0.468 11 A N 0.611 123.603 122.820 0.286 0.000 2.601 11 A HA 0.694 nan 4.320 nan 0.000 0.291 11 A C -2.459 175.277 177.584 0.254 0.000 1.075 11 A CA -0.616 51.608 52.037 0.312 0.000 0.671 11 A CB 4.132 23.172 19.000 0.066 0.000 1.277 11 A HN 0.317 8.603 8.150 0.226 0.000 0.417 12 A N 0.201 123.199 122.820 0.296 0.000 2.276 12 A HA 0.759 nan 4.320 nan 0.000 0.300 12 A C -1.386 176.231 177.584 0.054 0.000 1.235 12 A CA -0.853 51.228 52.037 0.074 0.000 0.867 12 A CB 0.575 19.457 19.000 -0.197 0.000 1.137 12 A HN 0.451 8.867 8.150 0.443 0.000 0.527 13 V N 3.295 123.204 119.914 -0.009 0.000 2.513 13 V HA 0.599 nan 4.120 nan 0.000 0.299 13 V C -1.112 174.879 176.094 -0.172 0.000 1.035 13 V CA -1.556 60.602 62.300 -0.236 0.000 0.889 13 V CB 2.200 33.627 31.823 -0.660 0.000 0.988 13 V HN 0.591 8.795 8.190 0.023 0.000 0.440 14 L N 2.845 123.940 121.223 -0.215 0.000 2.280 14 L HA 0.404 nan 4.340 nan 0.000 0.287 14 L C -0.476 176.261 176.870 -0.222 0.000 1.023 14 L CA -0.677 54.038 54.840 -0.208 0.000 0.819 14 L CB 1.745 43.693 42.059 -0.185 0.000 1.212 14 L HN 0.363 8.464 8.230 -0.215 0.000 0.420 15 W N 3.683 124.961 121.300 -0.037 0.000 2.942 15 W HA -0.046 nan 4.660 nan 0.000 0.263 15 W C -0.581 175.926 176.519 -0.019 0.000 1.296 15 W CA 0.914 58.253 57.345 -0.011 0.000 1.504 15 W CB 1.050 30.503 29.460 -0.010 0.000 1.096 15 W HN 0.424 8.681 8.180 0.128 0.000 0.639 16 E N -2.662 117.620 120.200 0.137 0.000 2.363 16 E HA 0.158 nan 4.350 nan 0.000 0.281 16 E C -2.030 174.559 176.600 -0.017 0.000 0.953 16 E CA -1.396 55.044 56.400 0.066 0.000 0.778 16 E CB 2.910 32.656 29.700 0.077 0.000 1.220 16 E HN -0.787 7.573 8.360 0.073 0.044 0.431 17 E N 1.033 121.219 120.200 -0.024 0.000 2.349 17 E HA 0.030 nan 4.350 nan 0.000 0.262 17 E C 0.093 176.657 176.600 -0.060 0.000 1.088 17 E CA -0.027 56.338 56.400 -0.058 0.000 0.899 17 E CB 0.933 30.613 29.700 -0.033 0.000 1.044 17 E HN 0.300 8.659 8.360 -0.002 0.000 0.420 18 K N -3.075 117.274 120.400 -0.084 0.000 3.129 18 K HA -0.406 nan 4.320 nan 0.000 0.273 18 K C -1.080 175.461 176.600 -0.099 0.000 1.123 18 K CA 1.293 57.534 56.287 -0.077 0.000 0.800 18 K CB -1.560 30.916 32.500 -0.039 0.000 1.238 18 K HN 0.529 8.622 8.250 -0.097 0.099 0.492 19 K N -1.674 118.633 120.400 -0.154 0.000 2.316 19 K HA 0.468 nan 4.320 nan 0.000 0.251 19 K C -1.941 174.486 176.600 -0.289 0.000 0.934 19 K CA -3.405 52.788 56.287 -0.156 0.000 0.802 19 K CB 1.111 33.553 32.500 -0.096 0.000 1.171 19 K HN -0.538 7.575 8.250 -0.195 0.020 0.426 20 P HA 0.117 nan 4.420 nan 0.000 0.270 20 P C -0.473 176.607 177.300 -0.366 0.000 1.227 20 P CA -0.281 62.618 63.100 -0.335 0.000 0.788 20 P CB 0.467 32.078 31.700 -0.148 0.000 0.926 21 F N -0.856 118.952 119.950 -0.237 0.000 2.418 21 F HA -0.021 nan 4.527 nan 0.000 0.341 21 F C 0.152 175.873 175.800 -0.131 0.000 1.120 21 F CA 0.301 58.172 58.000 -0.216 0.000 1.232 21 F CB 0.538 39.339 39.000 -0.332 0.000 1.175 21 F HN -0.213 8.272 8.300 -0.188 -0.298 0.569 22 S N 2.865 118.644 115.700 0.132 0.000 2.457 22 S HA 0.194 nan 4.470 nan 0.000 0.289 22 S C -1.139 173.511 174.600 0.083 0.000 1.163 22 S CA -0.857 57.425 58.200 0.136 0.000 1.078 22 S CB 0.682 64.063 63.200 0.302 0.000 0.987 22 S HN 0.537 8.924 8.310 0.128 0.000 0.482 23 I N 5.525 126.112 120.570 0.029 0.000 2.396 23 I HA 0.154 nan 4.170 nan 0.000 0.289 23 I C -0.063 176.110 176.117 0.094 0.000 1.056 23 I CA -0.488 60.821 61.300 0.016 0.000 1.365 23 I CB -0.947 37.025 38.000 -0.048 0.000 1.407 23 I HN 0.557 8.780 8.210 0.021 0.000 0.509 24 E N 6.154 126.429 120.200 0.125 0.000 2.393 24 E HA 0.448 nan 4.350 nan 0.000 0.265 24 E C -2.108 174.575 176.600 0.139 0.000 0.941 24 E CA -2.474 54.016 56.400 0.151 0.000 0.801 24 E CB 4.121 33.933 29.700 0.187 0.000 1.313 24 E HN 0.678 9.015 8.360 0.131 0.101 0.435 25 E N 0.594 120.874 120.200 0.133 0.000 2.179 25 E HA 0.563 nan 4.350 nan 0.000 0.275 25 E C -1.044 175.629 176.600 0.121 0.000 0.945 25 E CA -1.023 55.448 56.400 0.119 0.000 0.792 25 E CB 1.440 31.198 29.700 0.097 0.000 1.125 25 E HN 0.248 8.695 8.360 0.145 0.000 0.397 26 V N -1.637 118.347 119.914 0.118 0.000 3.160 26 V HA 0.749 nan 4.120 nan 0.000 0.310 26 V C -1.953 174.214 176.094 0.120 0.000 1.181 26 V CA -2.698 59.679 62.300 0.128 0.000 1.047 26 V CB 3.551 35.455 31.823 0.134 0.000 1.068 26 V HN 0.765 8.929 8.190 0.114 0.095 0.441 27 E N 0.219 120.496 120.200 0.127 0.000 2.145 27 E HA 0.501 nan 4.350 nan 0.000 0.262 27 E C -0.936 175.713 176.600 0.081 0.000 0.883 27 E CA -1.520 54.927 56.400 0.078 0.000 0.748 27 E CB 2.443 32.176 29.700 0.055 0.000 1.140 27 E HN -0.250 8.199 8.360 0.150 0.000 0.417 28 V N 6.028 125.965 119.914 0.039 0.000 2.353 28 V HA 0.195 nan 4.120 nan 0.000 0.264 28 V C -0.646 175.389 176.094 -0.097 0.000 1.049 28 V CA -1.373 60.903 62.300 -0.040 0.000 0.896 28 V CB -0.533 31.299 31.823 0.015 0.000 1.025 28 V HN 0.766 8.863 8.190 0.016 0.103 0.475 29 A N 8.962 131.704 122.820 -0.131 0.000 2.520 29 A HA 0.131 nan 4.320 nan 0.000 0.235 29 A C -1.641 175.888 177.584 -0.092 0.000 1.065 29 A CA -1.491 50.487 52.037 -0.098 0.000 0.764 29 A CB -0.861 18.081 19.000 -0.097 0.000 1.002 29 A HN 0.125 8.161 8.150 -0.190 0.000 0.502 30 P HA 0.085 nan 4.420 nan 0.000 0.267 30 P C -2.211 175.056 177.300 -0.055 0.000 1.200 30 P CA -1.470 61.595 63.100 -0.058 0.000 0.772 30 P CB -0.620 31.051 31.700 -0.049 0.000 0.855 31 P HA 0.040 nan 4.420 nan 0.000 0.276 31 P C -0.942 176.331 177.300 -0.044 0.000 1.235 31 P CA -0.534 62.541 63.100 -0.043 0.000 0.772 31 P CB 0.700 32.381 31.700 -0.030 0.000 0.871 32 K N 2.950 123.323 120.400 -0.044 0.000 2.731 32 K HA 0.103 nan 4.320 nan 0.000 0.284 32 K C -0.214 176.353 176.600 -0.055 0.000 1.027 32 K CA -1.017 55.244 56.287 -0.044 0.000 1.040 32 K CB 0.989 33.468 32.500 -0.035 0.000 1.334 32 K HN -0.092 8.418 8.250 -0.045 -0.287 0.498 33 A N -1.457 121.324 122.820 -0.065 0.000 2.477 33 A HA -0.071 nan 4.320 nan 0.000 0.246 33 A C -0.208 177.332 177.584 -0.075 0.000 1.078 33 A CA 1.576 53.524 52.037 -0.148 0.000 0.770 33 A CB -0.425 18.480 19.000 -0.158 0.000 1.011 33 A HN 0.087 8.211 8.150 -0.044 0.000 0.494 34 H N -1.105 117.950 119.070 -0.026 0.000 2.899 34 H HA -0.440 nan 4.556 nan 0.000 0.282 34 H C -0.962 174.347 175.328 -0.032 0.000 1.198 34 H CA 1.808 57.839 56.048 -0.027 0.000 1.140 34 H CB -2.304 27.441 29.762 -0.029 0.000 1.317 34 H HN 0.478 8.444 8.280 -0.351 0.103 0.375 35 E N -3.418 116.795 120.200 0.022 0.000 2.249 35 E HA 0.817 nan 4.350 nan 0.000 0.263 35 E C -2.028 174.571 176.600 -0.002 0.000 0.950 35 E CA -1.334 55.069 56.400 0.004 0.000 0.827 35 E CB 4.227 33.917 29.700 -0.018 0.000 1.220 35 E HN -0.677 7.640 8.360 -0.020 0.031 0.411 36 V N -0.868 119.047 119.914 0.002 0.000 2.962 36 V HA 0.684 nan 4.120 nan 0.000 0.313 36 V C -1.784 174.317 176.094 0.011 0.000 1.099 36 V CA -1.563 60.739 62.300 0.005 0.000 0.971 36 V CB 3.789 35.616 31.823 0.007 0.000 1.028 36 V HN 0.372 8.564 8.190 0.003 0.000 0.430 37 R N 2.844 123.356 120.500 0.020 0.000 2.534 37 R HA 0.876 nan 4.340 nan 0.000 0.301 37 R C -2.073 174.254 176.300 0.046 0.000 0.961 37 R CA -1.522 54.606 56.100 0.047 0.000 0.871 37 R CB 3.428 33.766 30.300 0.062 0.000 1.170 37 R HN 0.152 8.432 8.270 0.017 0.000 0.446 38 I N 5.017 125.600 120.570 0.022 0.000 2.509 38 I HA 0.501 nan 4.170 nan 0.000 0.293 38 I C -2.079 173.884 176.117 -0.256 0.000 1.020 38 I CA -1.366 59.888 61.300 -0.076 0.000 1.088 38 I CB 3.449 41.402 38.000 -0.078 0.000 1.267 38 I HN 0.820 9.057 8.210 0.046 0.000 0.430 39 K N 6.680 126.851 120.400 -0.381 0.000 2.267 39 K HA 0.270 nan 4.320 nan 0.000 0.282 39 K C -0.512 175.764 176.600 -0.541 0.000 1.078 39 K CA -1.175 54.666 56.287 -0.744 0.000 0.903 39 K CB 1.328 33.480 32.500 -0.580 0.000 1.111 39 K HN 0.763 8.871 8.250 -0.236 0.000 0.475 40 M N 5.625 124.790 119.600 -0.724 0.000 2.232 40 M HA 0.005 nan 4.480 nan 0.000 0.321 40 M C -0.082 175.895 176.300 -0.538 0.000 1.101 40 M CA 1.385 56.252 55.300 -0.722 0.000 1.181 40 M CB -0.098 31.714 32.600 -1.313 0.000 1.432 40 M HN 0.284 8.028 8.290 -0.910 0.000 0.457 41 V N -1.541 118.272 119.914 -0.167 0.000 3.165 41 V HA 0.333 nan 4.120 nan 0.000 0.231 41 V C -1.826 174.444 176.094 0.292 0.000 1.365 41 V CA 1.137 63.471 62.300 0.057 0.000 1.286 41 V CB 3.039 34.860 31.823 -0.004 0.000 1.081 41 V HN 0.207 8.332 8.190 -0.108 0.000 0.477 42 A N -3.091 119.886 122.820 0.262 0.000 2.517 42 A HA 0.587 nan 4.320 nan 0.000 0.297 42 A C -3.114 174.607 177.584 0.229 0.000 1.050 42 A CA -0.434 51.743 52.037 0.233 0.000 0.694 42 A CB 2.831 21.894 19.000 0.105 0.000 1.277 42 A HN -0.683 7.555 8.150 0.148 0.000 0.400 43 T N 3.230 117.931 114.554 0.244 0.000 2.881 43 T HA 0.814 nan 4.350 nan 0.000 0.290 43 T C -0.922 173.873 174.700 0.158 0.000 1.000 43 T CA -1.410 60.826 62.100 0.227 0.000 0.978 43 T CB 3.004 72.117 68.868 0.408 0.000 0.997 43 T HN 0.475 8.829 8.240 0.190 0.000 0.443 44 G N 6.112 114.965 108.800 0.089 0.000 2.537 44 G HA2 0.830 nan 3.960 nan 0.000 0.273 44 G HA3 0.830 nan 3.960 nan 0.000 0.273 44 G C -1.738 173.219 174.900 0.095 0.000 1.189 44 G CA -1.417 43.714 45.100 0.052 0.000 0.881 44 G HN 0.546 8.869 8.290 0.056 0.000 0.535 45 I N 0.108 120.695 120.570 0.028 0.000 2.377 45 I HA 0.263 nan 4.170 nan 0.000 0.293 45 I C -1.589 174.468 176.117 -0.100 0.000 0.987 45 I CA -0.924 60.361 61.300 -0.026 0.000 1.185 45 I CB 2.215 40.067 38.000 -0.246 0.000 1.341 45 I HN -0.186 8.017 8.210 -0.011 0.000 0.455 46 C N 7.796 127.049 119.300 -0.078 0.000 2.783 46 C HA 0.380 nan 4.460 nan 0.000 0.312 46 C C 0.652 175.622 174.990 -0.033 0.000 1.182 46 C CA -1.634 57.354 59.018 -0.050 0.000 1.432 46 C CB 3.256 30.981 27.740 -0.026 0.000 1.933 46 C HN -0.027 8.383 8.230 -0.006 -0.184 0.473 47 R N 5.396 125.845 120.500 -0.085 0.000 2.196 47 R HA -0.457 nan 4.340 nan 0.000 0.259 47 R C 1.133 177.221 176.300 -0.353 0.000 1.154 47 R CA 2.896 58.877 56.100 -0.198 0.000 0.976 47 R CB -0.447 29.740 30.300 -0.189 0.000 0.888 47 R HN 0.714 8.940 8.270 -0.073 0.000 0.453 48 S N -2.254 113.349 115.700 -0.160 0.000 2.399 48 S HA -0.249 nan 4.470 nan 0.000 0.231 48 S C 1.877 176.559 174.600 0.138 0.000 1.022 48 S CA 3.277 61.443 58.200 -0.057 0.000 0.983 48 S CB -0.233 62.981 63.200 0.023 0.000 0.803 48 S HN -0.440 7.833 8.310 -0.020 0.024 0.480 49 D N -1.238 119.295 120.400 0.222 0.000 2.333 49 D HA -0.012 nan 4.640 nan 0.000 0.208 49 D C 1.371 177.829 176.300 0.263 0.000 0.984 49 D CA 1.841 55.923 54.000 0.137 0.000 0.873 49 D CB -0.431 40.451 40.800 0.136 0.000 0.935 49 D HN -0.191 8.297 8.370 0.234 0.023 0.521 50 D N 0.909 121.498 120.400 0.315 0.000 2.183 50 D HA -0.232 nan 4.640 nan 0.000 0.203 50 D C 1.526 177.946 176.300 0.200 0.000 0.969 50 D CA 2.478 56.694 54.000 0.359 0.000 0.842 50 D CB 0.202 41.163 40.800 0.268 0.000 0.957 50 D HN -0.753 7.644 8.370 0.208 0.098 0.484 51 H N -0.605 118.550 119.070 0.142 0.000 2.421 51 H HA -0.276 nan 4.556 nan 0.000 0.298 51 H C 3.025 178.390 175.328 0.062 0.000 1.087 51 H CA 2.387 58.491 56.048 0.093 0.000 1.330 51 H CB 0.084 29.902 29.762 0.094 0.000 1.388 51 H HN 0.196 8.254 8.280 -0.051 0.191 0.526 52 V N -0.090 119.916 119.914 0.154 0.000 2.287 52 V HA -0.383 nan 4.120 nan 0.000 0.248 52 V C 2.164 178.258 176.094 -0.001 0.000 1.053 52 V CA 4.203 66.523 62.300 0.033 0.000 1.027 52 V CB -0.979 30.741 31.823 -0.173 0.000 0.646 52 V HN -0.479 7.684 8.190 0.142 0.113 0.447 53 V N 0.168 120.076 119.914 -0.010 0.000 2.261 53 V HA -0.447 nan 4.120 nan 0.000 0.246 53 V C 1.831 177.904 176.094 -0.035 0.000 1.047 53 V CA 4.398 66.645 62.300 -0.088 0.000 1.015 53 V CB -0.976 30.761 31.823 -0.143 0.000 0.642 53 V HN -0.566 7.636 8.190 0.039 0.012 0.446 54 S N -3.122 112.599 115.700 0.035 0.000 2.537 54 S HA -0.290 nan 4.470 nan 0.000 0.240 54 S C 1.482 176.096 174.600 0.024 0.000 0.981 54 S CA 2.401 60.623 58.200 0.036 0.000 0.948 54 S CB -0.552 62.695 63.200 0.079 0.000 0.759 54 S HN -0.038 8.322 8.310 0.084 0.000 0.531 55 G N 0.221 109.034 108.800 0.022 0.000 2.284 55 G HA2 -0.411 nan 3.960 nan 0.000 0.230 55 G HA3 -0.411 nan 3.960 nan 0.000 0.230 55 G C 0.966 175.882 174.900 0.026 0.000 1.021 55 G CA 1.304 46.415 45.100 0.018 0.000 0.619 55 G HN -0.080 8.041 8.290 0.023 0.183 0.510 56 T N 3.332 117.905 114.554 0.031 0.000 2.607 56 T HA -0.289 nan 4.350 nan 0.000 0.267 56 T C 0.619 175.329 174.700 0.017 0.000 1.049 56 T CA 3.161 65.261 62.100 0.000 0.000 1.162 56 T CB 0.207 69.050 68.868 -0.042 0.000 0.863 56 T HN -0.028 8.136 8.240 0.043 0.101 0.424 57 L N 1.804 123.081 121.223 0.090 0.000 2.278 57 L HA 0.038 nan 4.340 nan 0.000 0.287 57 L C -1.434 175.503 176.870 0.112 0.000 1.072 57 L CA -0.393 54.524 54.840 0.128 0.000 0.819 57 L CB 1.066 43.269 42.059 0.240 0.000 1.176 57 L HN -0.472 7.722 8.230 0.132 0.115 0.435 58 V N 6.943 126.907 119.914 0.085 0.000 2.385 58 V HA 0.142 nan 4.120 nan 0.000 0.269 58 V C -0.778 175.370 176.094 0.091 0.000 1.043 58 V CA -0.147 62.193 62.300 0.067 0.000 0.906 58 V CB -0.239 31.607 31.823 0.039 0.000 0.995 58 V HN 0.167 8.401 8.190 0.072 0.000 0.467 59 T N 8.110 122.721 114.554 0.095 0.000 2.933 59 T HA 0.513 nan 4.350 nan 0.000 0.305 59 T C -2.762 171.951 174.700 0.022 0.000 1.092 59 T CA -3.046 59.121 62.100 0.111 0.000 1.008 59 T CB 1.556 70.598 68.868 0.289 0.000 1.102 59 T HN 0.130 8.414 8.240 0.074 0.000 0.469 60 P HA 0.041 nan 4.420 nan 0.000 0.263 60 P C -1.462 175.757 177.300 -0.134 0.000 1.195 60 P CA 0.029 63.001 63.100 -0.215 0.000 0.762 60 P CB 0.488 31.852 31.700 -0.560 0.000 0.799 61 L N 2.885 124.098 121.223 -0.018 0.000 2.360 61 L HA 0.438 nan 4.340 nan 0.000 0.271 61 L C -0.643 176.333 176.870 0.176 0.000 1.057 61 L CA -2.898 51.983 54.840 0.068 0.000 0.803 61 L CB 0.236 42.321 42.059 0.044 0.000 1.207 61 L HN -0.041 8.179 8.230 -0.016 0.000 0.445 62 P HA 0.260 nan 4.420 nan 0.000 0.272 62 P C -2.580 174.745 177.300 0.041 0.000 1.223 62 P CA -0.375 62.744 63.100 0.032 0.000 0.784 62 P CB 0.893 32.539 31.700 -0.090 0.000 0.923 63 V N 0.576 120.448 119.914 -0.071 0.000 3.087 63 V HA 0.600 nan 4.120 nan 0.000 0.306 63 V C -1.800 174.223 176.094 -0.118 0.000 1.187 63 V CA -1.595 60.691 62.300 -0.023 0.000 0.999 63 V CB 4.250 36.103 31.823 0.051 0.000 1.049 63 V HN -0.224 7.871 8.190 -0.158 0.000 0.431 64 I N 5.165 125.642 120.570 -0.156 0.000 2.287 64 I HA 0.477 nan 4.170 nan 0.000 0.290 64 I C -0.966 175.119 176.117 -0.054 0.000 1.069 64 I CA -2.287 58.903 61.300 -0.184 0.000 1.237 64 I CB -1.557 36.126 38.000 -0.528 0.000 1.418 64 I HN 0.188 8.321 8.210 -0.129 0.000 0.481 65 A N 7.035 129.829 122.820 -0.043 0.000 2.372 65 A HA 0.144 nan 4.320 nan 0.000 0.271 65 A C -1.375 175.886 177.584 -0.538 0.000 1.470 65 A CA -0.295 51.556 52.037 -0.309 0.000 0.827 65 A CB 1.114 19.945 19.000 -0.283 0.000 1.405 65 A HN 0.310 8.539 8.150 0.132 0.000 0.536 66 G N -3.694 104.606 108.800 -0.834 0.000 3.355 66 G HA2 -0.280 nan 3.960 nan 0.000 0.686 66 G HA3 -0.280 nan 3.960 nan 0.000 0.686 66 G C -0.502 174.319 174.900 -0.132 0.000 1.097 66 G CA 0.050 44.531 45.100 -1.033 0.000 0.881 66 G HN -0.130 7.839 8.290 -0.536 0.000 0.550 67 H N -0.598 118.407 119.070 -0.108 0.000 3.771 67 H HA 0.201 nan 4.556 nan 0.000 0.260 67 H C -1.522 173.790 175.328 -0.026 0.000 1.158 67 H CA -0.534 55.489 56.048 -0.042 0.000 1.170 67 H CB 2.187 31.854 29.762 -0.159 0.000 1.539 67 H HN 0.280 8.230 8.280 -0.550 0.000 0.634 68 E N 1.605 121.594 120.200 -0.351 0.000 2.101 68 E HA 0.142 nan 4.350 nan 0.000 0.260 68 E C -2.582 174.000 176.600 -0.030 0.000 0.897 68 E CA -1.337 54.975 56.400 -0.147 0.000 0.744 68 E CB 0.848 30.414 29.700 -0.223 0.000 1.140 68 E HN -0.226 7.869 8.360 -0.441 0.000 0.419 69 A N 4.917 127.750 122.820 0.021 0.000 2.586 69 A HA 0.711 nan 4.320 nan 0.000 0.290 69 A C -2.364 175.237 177.584 0.028 0.000 1.086 69 A CA -0.767 51.293 52.037 0.038 0.000 0.665 69 A CB 3.219 22.243 19.000 0.041 0.000 1.279 69 A HN -0.097 8.076 8.150 0.038 0.000 0.423 70 A N -1.543 121.288 122.820 0.019 0.000 2.515 70 A HA 0.906 nan 4.320 nan 0.000 0.296 70 A C -2.138 175.430 177.584 -0.026 0.000 1.094 70 A CA -1.719 50.319 52.037 0.002 0.000 0.718 70 A CB 3.259 22.263 19.000 0.006 0.000 1.307 70 A HN 0.134 8.303 8.150 0.033 0.000 0.408 71 G N -1.742 107.030 108.800 -0.048 0.000 2.570 71 G HA2 0.704 nan 3.960 nan 0.000 0.310 71 G HA3 0.704 nan 3.960 nan 0.000 0.310 71 G C -2.998 171.855 174.900 -0.077 0.000 1.266 71 G CA 0.406 45.450 45.100 -0.094 0.000 0.825 71 G HN 0.131 8.402 8.290 -0.033 0.000 0.483 72 I N -1.357 119.151 120.570 -0.104 0.000 2.569 72 I HA 0.547 nan 4.170 nan 0.000 0.296 72 I C -0.967 175.110 176.117 -0.068 0.000 1.028 72 I CA -1.359 59.900 61.300 -0.070 0.000 1.082 72 I CB 4.334 42.299 38.000 -0.058 0.000 1.264 72 I HN 0.493 8.609 8.210 -0.156 0.000 0.429 73 V N 6.066 125.959 119.914 -0.035 0.000 2.508 73 V HA 0.001 nan 4.120 nan 0.000 0.281 73 V C -0.312 175.781 176.094 -0.000 0.000 1.041 73 V CA 1.360 63.650 62.300 -0.017 0.000 1.016 73 V CB -0.942 30.876 31.823 -0.008 0.000 0.984 73 V HN 0.684 8.749 8.190 -0.027 0.109 0.478 74 E N 8.653 128.866 120.200 0.023 0.000 2.098 74 E HA 0.155 nan 4.350 nan 0.000 0.196 74 E C -0.477 176.144 176.600 0.035 0.000 0.955 74 E CA 0.138 56.571 56.400 0.055 0.000 0.936 74 E CB 1.838 31.626 29.700 0.147 0.000 1.054 74 E HN 0.687 9.061 8.360 0.023 0.000 0.482 75 S N -0.274 115.446 115.700 0.033 0.000 2.525 75 S HA 0.214 nan 4.470 nan 0.000 0.290 75 S C -1.342 173.258 174.600 0.000 0.000 1.152 75 S CA -0.511 57.695 58.200 0.010 0.000 1.072 75 S CB 1.170 64.372 63.200 0.004 0.000 1.027 75 S HN -0.536 7.803 8.310 0.048 0.000 0.500 76 I N -1.442 119.122 120.570 -0.010 0.000 2.562 76 I HA 0.745 nan 4.170 nan 0.000 0.301 76 I C -0.880 175.217 176.117 -0.034 0.000 1.003 76 I CA -2.730 58.560 61.300 -0.017 0.000 1.127 76 I CB 3.067 41.057 38.000 -0.016 0.000 1.304 76 I HN 0.091 8.293 8.210 -0.013 0.000 0.446 77 G N 2.958 111.730 108.800 -0.046 0.000 2.563 77 G HA2 0.213 nan 3.960 nan 0.000 0.283 77 G HA3 0.213 nan 3.960 nan 0.000 0.283 77 G C -1.583 173.250 174.900 -0.112 0.000 1.309 77 G CA -1.629 43.429 45.100 -0.071 0.000 1.022 77 G HN 0.378 8.646 8.290 -0.037 0.000 0.501 78 E N -0.405 119.709 120.200 -0.144 0.000 2.465 78 E HA -0.291 nan 4.350 nan 0.000 0.260 78 E C 0.726 177.102 176.600 -0.374 0.000 0.980 78 E CA 1.867 58.153 56.400 -0.191 0.000 0.927 78 E CB -0.104 29.500 29.700 -0.159 0.000 0.934 78 E HN 0.282 8.570 8.360 -0.119 0.000 0.459 79 G N 0.799 109.429 108.800 -0.284 0.000 2.225 79 G HA2 -0.458 nan 3.960 nan 0.000 0.264 79 G HA3 -0.458 nan 3.960 nan 0.000 0.264 79 G C -1.348 173.443 174.900 -0.182 0.000 1.060 79 G CA 0.553 45.473 45.100 -0.300 0.000 0.833 79 G HN 0.443 8.630 8.290 -0.171 0.000 0.498 80 V N 1.097 120.956 119.914 -0.092 0.000 2.304 80 V HA 0.160 nan 4.120 nan 0.000 0.269 80 V C -0.181 175.920 176.094 0.013 0.000 1.036 80 V CA -0.669 61.631 62.300 0.001 0.000 0.840 80 V CB 0.055 31.867 31.823 -0.018 0.000 1.036 80 V HN -0.536 7.592 8.190 -0.105 0.000 0.466 81 T N 6.208 120.787 114.554 0.042 0.000 3.054 81 T HA 0.074 nan 4.350 nan 0.000 0.259 81 T C 1.201 175.915 174.700 0.023 0.000 1.092 81 T CA 2.132 64.251 62.100 0.031 0.000 1.121 81 T CB -0.142 68.749 68.868 0.040 0.000 0.912 81 T HN 0.458 8.921 8.240 0.079 -0.176 0.489 82 T N -1.143 113.426 114.554 0.025 0.000 3.040 82 T HA 0.038 nan 4.350 nan 0.000 0.252 82 T C -0.214 174.494 174.700 0.012 0.000 1.064 82 T CA 0.298 62.409 62.100 0.018 0.000 1.110 82 T CB 0.481 69.360 68.868 0.018 0.000 0.921 82 T HN 0.279 8.807 8.240 0.032 -0.269 0.480 83 V N -4.316 115.605 119.914 0.011 0.000 3.040 83 V HA 0.603 nan 4.120 nan 0.000 0.312 83 V C -2.071 174.025 176.094 0.003 0.000 1.115 83 V CA -2.718 59.585 62.300 0.006 0.000 0.998 83 V CB 3.363 35.189 31.823 0.005 0.000 1.042 83 V HN -0.469 7.729 8.190 0.013 0.000 0.433 84 R N -0.266 120.235 120.500 0.001 0.000 2.651 84 R HA 0.507 nan 4.340 nan 0.000 0.278 84 R C -2.781 173.518 176.300 -0.001 0.000 1.010 84 R CA -3.531 52.568 56.100 -0.001 0.000 0.896 84 R CB 2.849 33.148 30.300 -0.001 0.000 1.211 84 R HN 0.164 8.664 8.270 0.001 -0.230 0.456 85 P HA -0.385 nan 4.420 nan 0.000 0.259 85 P C -0.095 177.205 177.300 0.000 0.000 1.155 85 P CA 1.810 64.911 63.100 0.001 0.000 0.759 85 P CB -0.396 31.306 31.700 0.003 0.000 0.753 86 G N 4.752 113.551 108.800 -0.001 0.000 2.179 86 G HA2 -0.437 nan 3.960 nan 0.000 0.220 86 G HA3 -0.437 nan 3.960 nan 0.000 0.220 86 G C -0.688 174.208 174.900 -0.006 0.000 0.990 86 G CA -0.380 44.718 45.100 -0.004 0.000 0.646 86 G HN 0.622 8.784 8.290 -0.003 0.126 0.517 87 D N 2.020 122.417 120.400 -0.006 0.000 2.350 87 D HA 0.075 nan 4.640 nan 0.000 0.249 87 D C -0.306 175.988 176.300 -0.010 0.000 1.119 87 D CA 0.233 54.230 54.000 -0.005 0.000 0.886 87 D CB 0.722 41.521 40.800 -0.002 0.000 1.195 87 D HN -0.458 7.840 8.370 -0.005 0.069 0.437 88 K N 1.092 121.488 120.400 -0.006 0.000 2.382 88 K HA 0.375 nan 4.320 nan 0.000 0.275 88 K C -0.762 175.836 176.600 -0.004 0.000 1.009 88 K CA 0.602 56.885 56.287 -0.007 0.000 0.970 88 K CB 0.064 32.565 32.500 0.001 0.000 0.934 88 K HN 0.383 8.631 8.250 -0.003 0.000 0.479 89 V N -3.479 116.430 119.914 -0.008 0.000 3.232 89 V HA 0.827 nan 4.120 nan 0.000 0.303 89 V C -1.940 174.154 176.094 0.001 0.000 1.311 89 V CA -1.953 60.346 62.300 -0.002 0.000 1.061 89 V CB 3.942 35.761 31.823 -0.006 0.000 1.085 89 V HN 0.138 8.318 8.190 -0.016 0.000 0.447 90 I N -0.458 120.119 120.570 0.012 0.000 2.468 90 I HA 0.569 nan 4.170 nan 0.000 0.285 90 I C -2.587 173.541 176.117 0.018 0.000 1.039 90 I CA -3.144 58.169 61.300 0.022 0.000 1.074 90 I CB 3.729 41.757 38.000 0.046 0.000 1.228 90 I HN 0.232 8.450 8.210 0.014 0.000 0.436 91 P HA -0.011 nan 4.420 nan 0.000 0.265 91 P C -1.475 175.834 177.300 0.013 0.000 1.187 91 P CA 0.127 63.238 63.100 0.019 0.000 0.766 91 P CB 0.063 31.784 31.700 0.035 0.000 0.820 92 L N 2.703 123.908 121.223 -0.030 0.000 2.294 92 L HA 0.303 nan 4.340 nan 0.000 0.283 92 L C 0.340 177.134 176.870 -0.127 0.000 1.015 92 L CA -1.170 53.593 54.840 -0.129 0.000 0.831 92 L CB 0.456 42.411 42.059 -0.174 0.000 1.217 92 L HN 0.479 8.600 8.230 -0.025 0.094 0.420 93 F N 2.724 122.556 119.950 -0.198 0.000 2.293 93 F HA -0.116 nan 4.527 nan 0.000 0.300 93 F C -1.526 174.146 175.800 -0.213 0.000 1.086 93 F CA 1.552 59.443 58.000 -0.183 0.000 1.375 93 F CB 0.181 39.103 39.000 -0.129 0.000 1.045 93 F HN 0.069 8.424 8.300 0.093 0.000 0.516 94 T N -5.530 108.433 114.554 -0.985 0.000 2.833 94 T HA 0.498 nan 4.350 nan 0.000 0.297 94 T C -2.045 172.389 174.700 -0.444 0.000 1.015 94 T CA -3.878 57.799 62.100 -0.704 0.000 0.963 94 T CB 1.090 69.472 68.868 -0.810 0.000 0.955 94 T HN -0.505 6.971 8.240 -1.274 0.000 0.449 95 P HA 0.199 nan 4.420 nan 0.000 0.286 95 P C -1.402 175.820 177.300 -0.130 0.000 1.293 95 P CA -0.917 62.069 63.100 -0.190 0.000 0.770 95 P CB 0.958 32.559 31.700 -0.165 0.000 1.206 96 Q N -0.637 119.112 119.800 -0.085 0.000 3.429 96 Q HA 0.124 nan 4.340 nan 0.000 0.237 96 Q C -0.084 175.887 176.000 -0.049 0.000 0.932 96 Q CA -0.459 55.316 55.803 -0.047 0.000 0.731 96 Q CB 0.393 29.126 28.738 -0.009 0.000 1.383 96 Q HN -0.155 8.065 8.270 -0.083 0.000 0.446 97 C N 0.220 119.481 119.300 -0.066 0.000 2.460 97 C HA 0.163 nan 4.460 nan 0.000 0.291 97 C C 1.738 176.698 174.990 -0.050 0.000 1.493 97 C CA -0.328 58.651 59.018 -0.066 0.000 1.748 97 C CB -0.560 27.132 27.740 -0.079 0.000 1.656 97 C HN 0.631 8.810 8.230 -0.086 0.000 0.576 98 G N 1.643 110.424 108.800 -0.032 0.000 2.530 98 G HA2 -0.482 nan 3.960 nan 0.000 0.247 98 G HA3 -0.482 nan 3.960 nan 0.000 0.247 98 G C 0.046 174.934 174.900 -0.019 0.000 1.067 98 G CA 2.053 47.141 45.100 -0.020 0.000 0.650 98 G HN 0.383 8.561 8.290 -0.026 0.096 0.531 99 K N 0.914 121.296 120.400 -0.029 0.000 2.168 99 K HA 0.154 nan 4.320 nan 0.000 0.201 99 K C 1.078 177.668 176.600 -0.017 0.000 1.049 99 K CA 0.761 57.033 56.287 -0.025 0.000 0.974 99 K CB 0.741 33.220 32.500 -0.034 0.000 0.792 99 K HN -0.178 7.966 8.250 -0.041 0.082 0.463 100 C N 0.193 119.480 119.300 -0.023 0.000 2.745 100 C HA 0.021 nan 4.460 nan 0.000 0.387 100 C C 1.216 176.210 174.990 0.007 0.000 1.312 100 C CA -1.801 57.209 59.018 -0.014 0.000 2.204 100 C CB 1.045 28.768 27.740 -0.030 0.000 2.686 100 C HN -0.438 7.771 8.230 -0.034 0.000 0.705 101 R N 0.026 120.537 120.500 0.017 0.000 2.152 101 R HA -0.329 nan 4.340 nan 0.000 0.232 101 R C 1.700 178.045 176.300 0.076 0.000 1.117 101 R CA 2.835 58.963 56.100 0.047 0.000 0.981 101 R CB -0.703 29.622 30.300 0.043 0.000 0.870 101 R HN 0.600 8.874 8.270 0.007 0.000 0.451 102 V N -1.083 118.859 119.914 0.048 0.000 2.453 102 V HA -0.169 nan 4.120 nan 0.000 0.247 102 V C 1.267 177.414 176.094 0.089 0.000 1.048 102 V CA 2.660 65.000 62.300 0.066 0.000 1.049 102 V CB -0.945 30.897 31.823 0.032 0.000 0.672 102 V HN -0.380 7.822 8.190 0.020 0.000 0.457 103 C N -1.859 117.470 119.300 0.049 0.000 2.446 103 C HA -0.210 nan 4.460 nan 0.000 0.279 103 C C 2.700 177.720 174.990 0.051 0.000 1.366 103 C CA 2.774 61.818 59.018 0.042 0.000 1.763 103 C CB -1.885 25.861 27.740 0.011 0.000 1.929 103 C HN -0.277 7.822 8.230 0.032 0.150 0.509 104 K N -0.938 119.494 120.400 0.052 0.000 2.116 104 K HA -0.050 nan 4.320 nan 0.000 0.203 104 K C 0.237 176.863 176.600 0.043 0.000 1.052 104 K CA 0.622 56.931 56.287 0.037 0.000 0.952 104 K CB -0.405 32.112 32.500 0.028 0.000 0.729 104 K HN -0.064 8.202 8.250 0.051 0.015 0.446 105 H N 3.332 122.411 119.070 0.015 0.000 3.034 105 H HA 0.012 nan 4.556 nan 0.000 0.324 105 H C -1.163 174.179 175.328 0.023 0.000 1.015 105 H CA 0.155 56.214 56.048 0.019 0.000 1.429 105 H CB 0.840 30.615 29.762 0.022 0.000 1.429 105 H HN -0.606 7.691 8.280 0.183 0.092 0.585 106 P HA -0.055 nan 4.420 nan 0.000 0.242 106 P C -0.568 176.791 177.300 0.099 0.000 1.197 106 P CA 1.394 64.473 63.100 -0.035 0.000 0.765 106 P CB 0.385 32.029 31.700 -0.094 0.000 0.936 107 E N -4.485 115.889 120.200 0.289 0.000 2.576 107 E HA 0.125 nan 4.350 nan 0.000 0.214 107 E C -0.139 176.558 176.600 0.163 0.000 0.859 107 E CA -0.157 56.366 56.400 0.206 0.000 1.399 107 E CB 2.431 32.245 29.700 0.191 0.000 1.374 107 E HN -0.598 7.905 8.360 0.430 0.114 0.718 108 G N 0.915 109.837 108.800 0.203 0.000 2.491 108 G HA2 -0.111 nan 3.960 nan 0.000 0.242 108 G HA3 -0.111 nan 3.960 nan 0.000 0.242 108 G C -1.417 173.547 174.900 0.107 0.000 1.266 108 G CA 0.061 45.205 45.100 0.073 0.000 0.844 108 G HN -0.600 7.889 8.290 0.331 0.000 0.571 109 N N 0.527 119.295 118.700 0.113 0.000 2.104 109 N HA 0.033 nan 4.740 nan 0.000 0.227 109 N C -0.520 175.092 175.510 0.171 0.000 1.321 109 N CA 0.061 53.195 53.050 0.140 0.000 0.877 109 N CB 1.575 40.156 38.487 0.157 0.000 1.117 109 N HN 0.261 8.706 8.380 0.108 0.000 0.486 110 F N 4.373 124.315 119.950 -0.013 0.000 2.652 110 F HA 0.070 nan 4.527 nan 0.000 0.352 110 F C -1.122 174.651 175.800 -0.044 0.000 1.259 110 F CA -1.837 56.141 58.000 -0.038 0.000 1.249 110 F CB -1.659 37.318 39.000 -0.038 0.000 1.628 110 F HN -0.510 7.947 8.300 0.261 0.000 0.654 111 C N 6.857 126.045 119.300 -0.186 0.000 2.409 111 C HA -0.227 nan 4.460 nan 0.000 0.398 111 C C 1.220 175.999 174.990 -0.352 0.000 1.507 111 C CA 0.535 59.421 59.018 -0.220 0.000 1.460 111 C CB -0.640 26.987 27.740 -0.188 0.000 2.472 111 C HN 0.384 8.498 8.230 -0.106 0.053 0.614 112 L N 7.045 128.132 121.223 -0.227 0.000 2.456 112 L HA -0.285 nan 4.340 nan 0.000 0.225 112 L C 0.836 177.589 176.870 -0.196 0.000 1.142 112 L CA 1.955 56.671 54.840 -0.206 0.000 0.796 112 L CB -0.518 41.476 42.059 -0.108 0.000 0.920 112 L HN 0.614 8.750 8.230 -0.156 0.000 0.446 113 K N -1.593 118.691 120.400 -0.193 0.000 3.129 113 K HA 0.098 nan 4.320 nan 0.000 0.224 113 K C -1.756 174.727 176.600 -0.195 0.000 1.249 113 K CA -1.262 54.931 56.287 -0.157 0.000 1.177 113 K CB -1.498 30.928 32.500 -0.123 0.000 1.393 113 K HN -0.637 7.408 8.250 -0.221 0.073 0.459 114 N N -1.138 117.403 118.700 -0.266 0.000 2.430 114 N HA 0.038 nan 4.740 nan 0.000 0.298 114 N C -0.547 174.846 175.510 -0.196 0.000 1.130 114 N CA -0.309 52.562 53.050 -0.299 0.000 0.894 114 N CB 1.733 39.883 38.487 -0.563 0.000 1.209 114 N HN -0.676 7.487 8.380 -0.267 0.057 0.503 115 D N -0.096 120.221 120.400 -0.140 0.000 2.424 115 D HA 0.118 nan 4.640 nan 0.000 0.220 115 D C 0.265 176.536 176.300 -0.048 0.000 1.150 115 D CA -0.930 53.021 54.000 -0.081 0.000 0.831 115 D CB 0.452 41.211 40.800 -0.068 0.000 0.981 115 D HN 0.250 8.531 8.370 -0.148 0.000 0.500 116 L N -1.667 119.542 121.223 -0.023 0.000 2.102 116 L HA -0.152 nan 4.340 nan 0.000 0.202 116 L C 1.185 178.131 176.870 0.127 0.000 1.076 116 L CA 2.002 56.893 54.840 0.085 0.000 0.761 116 L CB 0.333 42.541 42.059 0.248 0.000 0.921 116 L HN -0.683 7.575 8.230 -0.079 -0.076 0.444 117 S N -0.339 115.449 115.700 0.146 0.000 2.348 117 S HA -0.224 nan 4.470 nan 0.000 0.221 117 S C 0.173 174.816 174.600 0.072 0.000 1.033 117 S CA 3.192 61.480 58.200 0.147 0.000 1.010 117 S CB 0.351 63.637 63.200 0.143 0.000 0.891 117 S HN -0.472 8.189 8.310 0.094 -0.295 0.442 118 M N 0.576 120.198 119.600 0.037 0.000 2.236 118 M HA 0.353 nan 4.480 nan 0.000 0.228 118 M C -2.887 173.423 176.300 0.016 0.000 0.906 118 M CA -2.280 53.035 55.300 0.024 0.000 0.761 118 M CB 1.472 34.080 32.600 0.013 0.000 1.439 118 M HN -0.326 7.976 8.290 0.019 0.000 0.394 119 P HA 0.026 nan 4.420 nan 0.000 0.269 119 P C -1.456 175.854 177.300 0.017 0.000 1.252 119 P CA -0.060 63.055 63.100 0.025 0.000 0.780 119 P CB -0.059 31.675 31.700 0.057 0.000 0.829 120 R N 4.816 125.326 120.500 0.017 0.000 2.312 120 R HA 0.131 nan 4.340 nan 0.000 0.205 120 R C 0.516 176.841 176.300 0.042 0.000 0.904 120 R CA -0.483 55.629 56.100 0.019 0.000 1.052 120 R CB -0.252 30.065 30.300 0.030 0.000 1.014 120 R HN 0.260 8.743 8.270 0.011 -0.206 0.503 121 G N -0.467 108.381 108.800 0.080 0.000 2.295 121 G HA2 -0.301 nan 3.960 nan 0.000 0.287 121 G HA3 -0.301 nan 3.960 nan 0.000 0.287 121 G C -1.921 173.170 174.900 0.318 0.000 1.055 121 G CA 0.202 45.416 45.100 0.190 0.000 0.922 121 G HN -0.377 8.245 8.290 0.062 -0.296 0.503 122 T N -6.581 108.080 114.554 0.178 0.000 2.716 122 T HA 0.688 nan 4.350 nan 0.000 0.286 122 T C -1.482 173.161 174.700 -0.096 0.000 1.052 122 T CA -2.561 59.593 62.100 0.091 0.000 1.024 122 T CB 3.148 72.064 68.868 0.079 0.000 1.349 122 T HN -0.769 7.534 8.240 0.105 0.000 0.525 123 M N -1.569 117.903 119.600 -0.214 0.000 2.369 123 M HA 0.345 nan 4.480 nan 0.000 0.291 123 M C 1.877 178.105 176.300 -0.121 0.000 1.178 123 M CA -1.517 53.632 55.300 -0.253 0.000 0.996 123 M CB 1.492 33.913 32.600 -0.299 0.000 1.472 123 M HN 0.223 8.419 8.290 -0.157 0.000 0.496 124 Q N 0.127 119.867 119.800 -0.100 0.000 2.226 124 Q HA -0.301 nan 4.340 nan 0.000 0.204 124 Q C 1.402 177.372 176.000 -0.050 0.000 0.975 124 Q CA 2.870 58.632 55.803 -0.068 0.000 0.866 124 Q CB -0.306 28.394 28.738 -0.064 0.000 0.915 124 Q HN 0.076 8.548 8.270 -0.109 -0.268 0.440 125 D N -5.441 114.930 120.400 -0.049 0.000 2.346 125 D HA -0.085 nan 4.640 nan 0.000 0.248 125 D C 1.265 177.552 176.300 -0.022 0.000 1.173 125 D CA -0.615 53.366 54.000 -0.031 0.000 0.878 125 D CB -1.551 39.232 40.800 -0.028 0.000 0.919 125 D HN -0.398 7.913 8.370 -0.063 0.021 0.513 126 G N 0.027 108.816 108.800 -0.019 0.000 2.228 126 G HA2 -0.496 nan 3.960 nan 0.000 0.270 126 G HA3 -0.496 nan 3.960 nan 0.000 0.270 126 G C -0.577 174.333 174.900 0.016 0.000 0.976 126 G CA 1.204 46.307 45.100 0.005 0.000 0.636 126 G HN 0.118 8.287 8.290 -0.030 0.103 0.542 127 T N -4.492 110.058 114.554 -0.006 0.000 2.923 127 T HA 0.267 nan 4.350 nan 0.000 0.281 127 T C -1.107 173.595 174.700 0.003 0.000 0.995 127 T CA -2.390 59.715 62.100 0.008 0.000 0.985 127 T CB 2.596 71.463 68.868 -0.003 0.000 1.114 127 T HN -0.459 7.933 8.240 -0.022 -0.165 0.548 128 S N -0.216 115.521 115.700 0.061 0.000 2.608 128 S HA 0.531 nan 4.470 nan 0.000 0.291 128 S C 0.145 174.817 174.600 0.119 0.000 1.146 128 S CA -1.118 57.198 58.200 0.193 0.000 1.043 128 S CB 0.758 64.054 63.200 0.160 0.000 1.037 128 S HN 0.208 8.544 8.310 0.043 0.000 0.520 129 R N 1.134 121.722 120.500 0.147 0.000 2.662 129 R HA 0.385 nan 4.340 nan 0.000 0.396 129 R C -1.222 174.791 176.300 -0.478 0.000 1.096 129 R CA -1.706 54.284 56.100 -0.185 0.000 1.081 129 R CB 0.361 30.512 30.300 -0.248 0.000 1.382 129 R HN -0.017 8.425 8.270 0.286 0.000 0.580 130 F N -0.441 119.512 119.950 0.005 0.000 2.556 130 F HA 0.466 nan 4.527 nan 0.000 0.314 130 F C -1.541 174.244 175.800 -0.025 0.000 1.106 130 F CA -1.221 56.750 58.000 -0.048 0.000 0.911 130 F CB 3.751 42.672 39.000 -0.132 0.000 1.190 130 F HN -0.711 7.566 8.300 0.063 0.061 0.448 131 T N 1.820 116.483 114.554 0.182 0.000 3.071 131 T HA 0.414 nan 4.350 nan 0.000 0.311 131 T C -2.615 172.167 174.700 0.137 0.000 1.042 131 T CA -0.571 61.603 62.100 0.124 0.000 1.028 131 T CB 2.095 71.014 68.868 0.085 0.000 1.068 131 T HN 0.243 8.603 8.240 0.200 0.000 0.451 132 C N 5.009 124.408 119.300 0.165 0.000 2.293 132 C HA 0.502 nan 4.460 nan 0.000 0.323 132 C C -0.879 174.236 174.990 0.208 0.000 1.240 132 C CA -1.564 57.580 59.018 0.210 0.000 1.497 132 C CB 0.913 28.845 27.740 0.319 0.000 2.171 132 C HN 0.791 9.029 8.230 0.179 0.100 0.465 133 R N 3.920 124.505 120.500 0.141 0.000 3.333 133 R HA -0.465 nan 4.340 nan 0.000 0.256 133 R C 0.129 176.481 176.300 0.086 0.000 1.010 133 R CA 0.288 56.447 56.100 0.099 0.000 0.680 133 R CB -2.234 28.118 30.300 0.086 0.000 1.102 133 R HN 0.894 9.241 8.270 0.128 0.000 0.440 134 G N -3.732 105.116 108.800 0.080 0.000 2.507 134 G HA2 -0.407 nan 3.960 nan 0.000 0.240 134 G HA3 -0.407 nan 3.960 nan 0.000 0.240 134 G C -0.652 174.297 174.900 0.081 0.000 1.119 134 G CA 0.202 45.341 45.100 0.066 0.000 0.664 134 G HN 0.283 8.621 8.290 0.080 0.000 0.516 135 K N 4.693 125.161 120.400 0.114 0.000 2.447 135 K HA 0.193 nan 4.320 nan 0.000 0.281 135 K C -2.355 174.323 176.600 0.130 0.000 1.031 135 K CA -1.822 54.550 56.287 0.140 0.000 1.019 135 K CB 0.398 33.030 32.500 0.220 0.000 0.918 135 K HN -0.440 7.794 8.250 0.121 0.089 0.476 136 P HA 0.177 nan 4.420 nan 0.000 0.280 136 P C -1.305 175.983 177.300 -0.019 0.000 1.244 136 P CA -0.578 62.539 63.100 0.028 0.000 0.784 136 P CB 0.509 32.195 31.700 -0.024 0.000 0.913 137 I N 2.611 123.177 120.570 -0.007 0.000 2.339 137 I HA 0.130 nan 4.170 nan 0.000 0.290 137 I C -0.004 176.113 176.117 -0.001 0.000 0.994 137 I CA -2.320 58.942 61.300 -0.064 0.000 1.191 137 I CB 0.430 38.341 38.000 -0.149 0.000 1.343 137 I HN 0.093 8.233 8.210 0.072 0.113 0.458 138 H N 8.483 127.609 119.070 0.093 0.000 2.790 138 H HA 0.002 nan 4.556 nan 0.000 0.358 138 H C -0.166 175.281 175.328 0.198 0.000 1.103 138 H CA 0.856 57.014 56.048 0.184 0.000 1.426 138 H CB 0.733 30.588 29.762 0.154 0.000 1.424 138 H HN 0.605 8.958 8.280 0.121 0.000 0.599 139 H N 1.131 120.424 119.070 0.372 0.000 2.629 139 H HA -0.000 nan 4.556 nan 0.000 0.357 139 H C -0.586 174.926 175.328 0.307 0.000 1.121 139 H CA 0.754 57.012 56.048 0.349 0.000 1.406 139 H CB 1.055 31.002 29.762 0.307 0.000 1.456 139 H HN -0.048 8.618 8.280 0.642 0.000 0.579 140 F N 2.962 123.037 119.950 0.207 0.000 2.449 140 F HA 0.107 nan 4.527 nan 0.000 0.342 140 F C -1.205 174.677 175.800 0.137 0.000 1.127 140 F CA -1.896 56.180 58.000 0.126 0.000 0.975 140 F CB 2.120 41.152 39.000 0.052 0.000 1.146 140 F HN 0.512 9.056 8.300 0.407 0.000 0.444 141 L N 6.444 127.456 121.223 -0.352 0.000 3.858 141 L HA -0.405 nan 4.340 nan 0.000 0.425 141 L C -0.216 176.608 176.870 -0.076 0.000 1.177 141 L CA 0.463 55.113 54.840 -0.317 0.000 0.943 141 L CB -1.524 40.233 42.059 -0.504 0.000 1.861 141 L HN 1.073 9.097 8.230 -0.344 0.000 0.985 142 G N -6.082 102.730 108.800 0.020 0.000 2.321 142 G HA2 -0.488 nan 3.960 nan 0.000 0.287 142 G HA3 -0.488 nan 3.960 nan 0.000 0.287 142 G C -0.690 174.277 174.900 0.111 0.000 1.018 142 G CA 1.114 46.250 45.100 0.060 0.000 0.855 142 G HN 0.498 8.802 8.290 0.048 0.015 0.507 143 T N -7.350 107.303 114.554 0.165 0.000 3.280 143 T HA 0.257 nan 4.350 nan 0.000 0.256 143 T C 0.262 175.087 174.700 0.207 0.000 0.995 143 T CA 0.036 62.232 62.100 0.160 0.000 1.144 143 T CB 2.231 71.170 68.868 0.117 0.000 1.140 143 T HN -0.180 7.959 8.240 0.145 0.189 0.423 144 S N 3.537 119.361 115.700 0.205 0.000 3.484 144 S HA -0.317 nan 4.470 nan 0.000 0.384 144 S C 0.005 174.621 174.600 0.026 0.000 0.932 144 S CA 1.387 59.651 58.200 0.107 0.000 1.293 144 S CB -1.325 61.925 63.200 0.084 0.000 0.919 144 S HN 0.237 8.596 8.310 0.234 0.092 0.540 145 T N -3.881 110.650 114.554 -0.039 0.000 3.129 145 T HA 0.025 nan 4.350 nan 0.000 0.251 145 T C 1.007 175.790 174.700 0.139 0.000 1.117 145 T CA 0.582 62.678 62.100 -0.006 0.000 1.034 145 T CB 0.217 69.076 68.868 -0.015 0.000 0.968 145 T HN -0.332 7.715 8.240 -0.096 0.136 0.526 146 F N 4.953 124.948 119.950 0.075 0.000 2.833 146 F HA 0.338 nan 4.527 nan 0.000 0.327 146 F C -1.906 173.927 175.800 0.055 0.000 1.184 146 F CA -3.539 54.566 58.000 0.175 0.000 1.328 146 F CB -2.693 36.372 39.000 0.109 0.000 1.440 146 F HN -0.427 7.825 8.300 0.017 0.058 0.569 147 S N -1.992 113.714 115.700 0.010 0.000 2.550 147 S HA 0.353 nan 4.470 nan 0.000 0.270 147 S C -0.424 173.982 174.600 -0.323 0.000 1.145 147 S CA -1.995 56.155 58.200 -0.084 0.000 0.852 147 S CB 1.827 65.007 63.200 -0.033 0.000 1.119 147 S HN -0.586 7.647 8.310 -0.016 0.068 0.465 148 Q N 1.312 120.994 119.800 -0.196 0.000 2.297 148 Q HA -0.104 nan 4.340 nan 0.000 0.204 148 Q C -0.136 175.568 176.000 -0.493 0.000 0.962 148 Q CA 2.797 58.368 55.803 -0.387 0.000 0.879 148 Q CB 1.400 30.151 28.738 0.022 0.000 0.947 148 Q HN 0.119 8.389 8.270 -0.001 0.000 0.462 149 Y N -5.056 115.140 120.300 -0.173 0.000 2.562 149 Y HA 0.444 nan 4.550 nan 0.000 0.345 149 Y C -2.201 173.722 175.900 0.039 0.000 1.045 149 Y CA -1.006 57.042 58.100 -0.087 0.000 1.028 149 Y CB 4.025 42.465 38.460 -0.033 0.000 1.297 149 Y HN -0.810 7.494 8.280 0.105 0.039 0.463 150 T N -0.082 114.574 114.554 0.170 0.000 2.802 150 T HA 0.377 nan 4.350 nan 0.000 0.311 150 T C -2.656 172.110 174.700 0.111 0.000 1.405 150 T CA -1.361 60.868 62.100 0.215 0.000 1.016 150 T CB 3.256 72.252 68.868 0.213 0.000 1.352 150 T HN 0.005 8.309 8.240 0.107 0.000 0.498 151 V N 3.085 123.059 119.914 0.100 0.000 2.540 151 V HA 0.871 nan 4.120 nan 0.000 0.302 151 V C -1.645 174.508 176.094 0.099 0.000 1.035 151 V CA -1.371 60.964 62.300 0.057 0.000 0.873 151 V CB 2.309 34.120 31.823 -0.021 0.000 0.992 151 V HN 0.378 8.675 8.190 0.179 0.000 0.428 152 V N -0.441 119.501 119.914 0.047 0.000 2.914 152 V HA 0.642 nan 4.120 nan 0.000 0.314 152 V C -1.408 174.684 176.094 -0.004 0.000 1.084 152 V CA -3.150 59.167 62.300 0.029 0.000 0.963 152 V CB 2.922 34.765 31.823 0.033 0.000 1.025 152 V HN 0.431 8.638 8.190 0.029 0.000 0.432 153 D N 1.726 122.112 120.400 -0.024 0.000 2.362 153 D HA 0.023 nan 4.640 nan 0.000 0.242 153 D C 0.758 177.055 176.300 -0.005 0.000 1.132 153 D CA 1.498 55.487 54.000 -0.018 0.000 0.907 153 D CB 1.772 42.547 40.800 -0.041 0.000 1.195 153 D HN 0.255 8.603 8.370 -0.036 0.000 0.429 154 E N 3.221 123.433 120.200 0.019 0.000 2.267 154 E HA -0.375 nan 4.350 nan 0.000 0.197 154 E C 1.190 177.785 176.600 -0.008 0.000 0.998 154 E CA 2.976 59.389 56.400 0.022 0.000 0.830 154 E CB -0.031 29.712 29.700 0.072 0.000 0.751 154 E HN 0.316 8.704 8.360 0.047 0.000 0.491 155 I N -9.824 110.727 120.570 -0.032 0.000 3.291 155 I HA -0.025 nan 4.170 nan 0.000 0.279 155 I C 0.259 176.342 176.117 -0.057 0.000 1.294 155 I CA 0.954 62.224 61.300 -0.049 0.000 1.428 155 I CB -0.500 37.458 38.000 -0.070 0.000 1.070 155 I HN -0.329 7.830 8.210 -0.036 0.029 0.478 156 S N -0.000 115.671 115.700 -0.048 0.000 2.624 156 S HA 0.266 nan 4.470 nan 0.000 0.246 156 S C -1.855 172.726 174.600 -0.031 0.000 1.072 156 S CA 0.481 58.648 58.200 -0.055 0.000 1.045 156 S CB 0.688 63.857 63.200 -0.052 0.000 0.851 156 S HN 0.083 8.194 8.310 -0.034 0.179 0.480 157 V N -0.235 119.667 119.914 -0.020 0.000 2.808 157 V HA 0.541 nan 4.120 nan 0.000 0.308 157 V C -2.833 173.260 176.094 -0.002 0.000 1.099 157 V CA -1.194 61.101 62.300 -0.007 0.000 0.920 157 V CB 4.215 36.038 31.823 -0.000 0.000 1.014 157 V HN -0.833 7.289 8.190 -0.021 0.055 0.425 158 A N 6.735 129.559 122.820 0.007 0.000 2.342 158 A HA 0.615 nan 4.320 nan 0.000 0.323 158 A C -2.460 175.134 177.584 0.016 0.000 1.125 158 A CA -1.869 50.178 52.037 0.016 0.000 0.785 158 A CB 2.758 21.776 19.000 0.031 0.000 1.221 158 A HN 0.360 8.515 8.150 0.008 0.000 0.463 159 K N 2.785 123.194 120.400 0.015 0.000 2.218 159 K HA 0.535 nan 4.320 nan 0.000 0.276 159 K C -1.175 175.435 176.600 0.017 0.000 1.022 159 K CA -0.953 55.342 56.287 0.012 0.000 0.946 159 K CB 1.042 33.548 32.500 0.010 0.000 1.000 159 K HN 0.151 8.410 8.250 0.016 0.000 0.468 160 I N -2.190 118.390 120.570 0.016 0.000 3.457 160 I HA 0.438 nan 4.170 nan 0.000 0.307 160 I C -1.538 174.588 176.117 0.016 0.000 1.138 160 I CA -2.464 58.849 61.300 0.020 0.000 0.974 160 I CB 3.284 41.300 38.000 0.027 0.000 1.324 160 I HN -0.048 8.169 8.210 0.012 0.000 0.485 161 D N 0.360 120.772 120.400 0.019 0.000 2.414 161 D HA -0.090 nan 4.640 nan 0.000 0.242 161 D C 1.259 177.566 176.300 0.012 0.000 1.129 161 D CA 0.071 54.078 54.000 0.013 0.000 0.885 161 D CB 1.938 42.745 40.800 0.011 0.000 1.198 161 D HN 0.063 8.449 8.370 0.026 0.000 0.437 162 A N 6.452 129.275 122.820 0.005 0.000 1.908 162 A HA -0.209 nan 4.320 nan 0.000 0.218 162 A C 1.092 178.679 177.584 0.004 0.000 1.181 162 A CA 2.874 54.913 52.037 0.003 0.000 0.627 162 A CB -0.110 18.890 19.000 -0.000 0.000 0.818 162 A HN 0.512 8.664 8.150 0.003 0.000 0.445 163 A N -3.525 119.295 122.820 0.001 0.000 2.261 163 A HA 0.055 nan 4.320 nan 0.000 0.208 163 A C 0.019 177.610 177.584 0.013 0.000 1.223 163 A CA 0.177 52.213 52.037 -0.001 0.000 0.833 163 A CB -0.695 18.296 19.000 -0.014 0.000 0.830 163 A HN -0.454 8.012 8.150 -0.002 -0.318 0.483 164 S N 1.257 116.973 115.700 0.026 0.000 2.510 164 S HA 0.201 nan 4.470 nan 0.000 0.279 164 S C -2.059 172.577 174.600 0.059 0.000 1.284 164 S CA -1.240 56.993 58.200 0.056 0.000 1.059 164 S CB 0.022 63.255 63.200 0.055 0.000 0.901 164 S HN -0.577 7.652 8.310 0.020 0.093 0.491 165 P HA 0.115 nan 4.420 nan 0.000 0.266 165 P C -0.543 176.787 177.300 0.051 0.000 1.419 165 P CA 0.048 63.198 63.100 0.084 0.000 1.112 165 P CB -0.725 31.062 31.700 0.146 0.000 1.438 166 L N 2.555 123.796 121.223 0.030 0.000 2.456 166 L HA -0.346 nan 4.340 nan 0.000 0.224 166 L C 0.840 177.718 176.870 0.014 0.000 1.148 166 L CA 2.309 57.158 54.840 0.016 0.000 0.825 166 L CB -0.567 41.500 42.059 0.013 0.000 0.937 166 L HN -0.331 7.917 8.230 0.029 0.000 0.450 167 E N -2.857 117.355 120.200 0.019 0.000 2.435 167 E HA -0.091 nan 4.350 nan 0.000 0.195 167 E C 0.243 176.835 176.600 -0.013 0.000 1.029 167 E CA 1.723 58.133 56.400 0.017 0.000 0.865 167 E CB -0.861 28.855 29.700 0.026 0.000 0.833 167 E HN 0.379 8.698 8.360 0.026 0.056 0.510 168 K N -1.980 118.396 120.400 -0.040 0.000 2.325 168 K HA 0.189 nan 4.320 nan 0.000 0.203 168 K C 1.767 178.220 176.600 -0.246 0.000 1.128 168 K CA 1.512 57.723 56.287 -0.127 0.000 0.931 168 K CB 2.282 34.727 32.500 -0.091 0.000 1.125 168 K HN -0.286 7.786 8.250 -0.019 0.166 0.487 169 V N -3.387 116.401 119.914 -0.209 0.000 3.444 169 V HA 0.139 nan 4.120 nan 0.000 0.271 169 V C 1.440 177.470 176.094 -0.107 0.000 1.188 169 V CA 1.423 63.587 62.300 -0.226 0.000 1.168 169 V CB -2.022 29.735 31.823 -0.110 0.000 0.810 169 V HN 0.284 8.408 8.190 -0.109 0.000 0.500 170 C N -1.619 117.643 119.300 -0.063 0.000 2.437 170 C HA -0.051 nan 4.460 nan 0.000 0.283 170 C C 1.745 176.737 174.990 0.004 0.000 1.424 170 C CA 1.182 60.194 59.018 -0.010 0.000 1.782 170 C CB -2.408 25.340 27.740 0.013 0.000 1.833 170 C HN -0.269 7.868 8.230 -0.066 0.053 0.532 171 L N 1.812 123.012 121.223 -0.039 0.000 2.191 171 L HA -0.202 nan 4.340 nan 0.000 0.212 171 L C 1.813 178.750 176.870 0.111 0.000 1.103 171 L CA 1.430 56.276 54.840 0.010 0.000 0.769 171 L CB -1.102 40.918 42.059 -0.065 0.000 0.908 171 L HN -0.660 7.467 8.230 -0.103 0.042 0.438 172 I N -1.889 118.728 120.570 0.080 0.000 3.334 172 I HA -0.336 nan 4.170 nan 0.000 0.282 172 I C 1.017 177.313 176.117 0.298 0.000 1.313 172 I CA 2.290 63.705 61.300 0.192 0.000 1.396 172 I CB -1.150 36.907 38.000 0.094 0.000 1.054 172 I HN -0.726 7.433 8.210 -0.011 0.045 0.495 173 G N -2.371 106.577 108.800 0.247 0.000 2.838 173 G HA2 -0.069 nan 3.960 nan 0.000 0.210 173 G HA3 -0.069 nan 3.960 nan 0.000 0.210 173 G C -1.396 173.745 174.900 0.402 0.000 1.153 173 G CA 0.582 45.850 45.100 0.280 0.000 0.778 173 G HN -0.181 8.033 8.290 0.162 0.173 0.539 174 C N -1.267 118.268 119.300 0.392 0.000 3.347 174 C HA 0.399 nan 4.460 nan 0.000 0.136 174 C C 0.668 175.877 174.990 0.365 0.000 2.677 174 C CA 1.147 60.437 59.018 0.453 0.000 0.851 174 C CB 0.169 28.068 27.740 0.264 0.000 1.376 174 C HN -0.303 8.024 8.230 0.312 0.091 0.674 175 G N 1.155 110.091 108.800 0.226 0.000 2.529 175 G HA2 -0.397 nan 3.960 nan 0.000 0.219 175 G HA3 -0.397 nan 3.960 nan 0.000 0.219 175 G C 0.466 175.475 174.900 0.181 0.000 1.177 175 G CA 2.611 47.814 45.100 0.173 0.000 0.773 175 G HN -0.029 8.630 8.290 0.171 -0.266 0.573 176 F N 1.389 121.359 119.950 0.034 0.000 1.997 176 F HA -0.331 nan 4.527 nan 0.000 0.296 176 F C 1.442 177.249 175.800 0.012 0.000 1.160 176 F CA 3.059 61.041 58.000 -0.029 0.000 1.176 176 F CB 0.105 39.029 39.000 -0.126 0.000 0.964 176 F HN -0.725 7.749 8.300 0.290 0.000 0.484 177 S N -0.692 115.089 115.700 0.135 0.000 2.400 177 S HA -0.539 nan 4.470 nan 0.000 0.234 177 S C 2.329 176.923 174.600 -0.011 0.000 1.049 177 S CA 3.610 61.839 58.200 0.047 0.000 1.039 177 S CB -0.268 62.972 63.200 0.067 0.000 0.856 177 S HN 0.243 8.782 8.310 0.382 0.000 0.465 178 T N 3.982 118.590 114.554 0.090 0.000 2.674 178 T HA -0.264 nan 4.350 nan 0.000 0.265 178 T C 1.973 176.628 174.700 -0.076 0.000 1.039 178 T CA 4.845 66.980 62.100 0.059 0.000 1.150 178 T CB -0.393 68.583 68.868 0.181 0.000 0.864 178 T HN 0.075 8.317 8.240 0.188 0.110 0.427 179 G N 0.865 109.600 108.800 -0.108 0.000 2.404 179 G HA2 -0.232 nan 3.960 nan 0.000 0.215 179 G HA3 -0.232 nan 3.960 nan 0.000 0.215 179 G C 0.286 175.003 174.900 -0.305 0.000 1.174 179 G CA 1.738 46.721 45.100 -0.196 0.000 0.780 179 G HN -0.437 7.814 8.290 -0.066 0.000 0.537 180 Y N 2.905 122.855 120.300 -0.582 0.000 2.333 180 Y HA -0.368 nan 4.550 nan 0.000 0.290 180 Y C 1.611 177.260 175.900 -0.419 0.000 1.144 180 Y CA 2.618 60.346 58.100 -0.621 0.000 1.228 180 Y CB 0.240 38.044 38.460 -1.092 0.000 0.985 180 Y HN 0.105 8.107 8.280 -0.463 0.000 0.542 181 G N -3.180 105.428 108.800 -0.320 0.000 2.453 181 G HA2 -0.242 nan 3.960 nan 0.000 0.215 181 G HA3 -0.242 nan 3.960 nan 0.000 0.215 181 G C 1.036 175.620 174.900 -0.527 0.000 1.147 181 G CA 1.491 46.138 45.100 -0.755 0.000 0.802 181 G HN -0.269 7.862 8.290 -0.231 0.021 0.535 182 S N 2.822 118.304 115.700 -0.362 0.000 2.419 182 S HA -0.275 nan 4.470 nan 0.000 0.233 182 S C 1.523 176.007 174.600 -0.193 0.000 1.016 182 S CA 3.889 61.965 58.200 -0.206 0.000 0.974 182 S CB -0.441 62.675 63.200 -0.140 0.000 0.786 182 S HN -0.538 7.485 8.310 -0.336 0.085 0.492 183 A N 1.262 123.830 122.820 -0.419 0.000 1.862 183 A HA 0.010 nan 4.320 nan 0.000 0.211 183 A C 1.834 179.203 177.584 -0.359 0.000 1.220 183 A CA 2.997 54.781 52.037 -0.421 0.000 0.616 183 A CB -0.384 18.269 19.000 -0.578 0.000 0.878 183 A HN -0.441 7.412 8.150 -0.477 0.012 0.453 184 V N -1.708 117.927 119.914 -0.466 0.000 2.427 184 V HA -0.294 nan 4.120 nan 0.000 0.248 184 V C 1.415 177.345 176.094 -0.273 0.000 1.051 184 V CA 4.322 66.389 62.300 -0.389 0.000 1.048 184 V CB -0.340 31.173 31.823 -0.517 0.000 0.666 184 V HN -0.011 7.828 8.190 -0.585 0.000 0.456 185 K N -2.368 117.828 120.400 -0.340 0.000 2.306 185 K HA 0.059 nan 4.320 nan 0.000 0.200 185 K C 1.534 178.016 176.600 -0.197 0.000 1.083 185 K CA 1.787 57.904 56.287 -0.283 0.000 0.959 185 K CB 1.065 33.261 32.500 -0.507 0.000 0.994 185 K HN -0.273 7.580 8.250 -0.442 0.132 0.492 186 V N -1.081 118.715 119.914 -0.196 0.000 2.283 186 V HA -0.066 nan 4.120 nan 0.000 0.239 186 V C 1.668 177.757 176.094 -0.008 0.000 1.035 186 V CA 3.723 65.971 62.300 -0.087 0.000 1.018 186 V CB 0.308 32.086 31.823 -0.075 0.000 0.658 186 V HN 0.001 8.032 8.190 -0.264 0.000 0.459 187 A N -2.927 119.913 122.820 0.033 0.000 2.067 187 A HA -0.155 nan 4.320 nan 0.000 0.219 187 A C 0.152 177.704 177.584 -0.052 0.000 1.158 187 A CA 1.603 53.689 52.037 0.083 0.000 0.661 187 A CB -0.079 19.011 19.000 0.149 0.000 0.801 187 A HN -0.541 7.637 8.150 0.047 0.000 0.452 188 K N -4.368 115.946 120.400 -0.142 0.000 3.257 188 K HA -0.395 nan 4.320 nan 0.000 0.270 188 K C -0.587 175.822 176.600 -0.319 0.000 0.984 188 K CA 0.078 56.270 56.287 -0.160 0.000 0.739 188 K CB -2.694 29.785 32.500 -0.034 0.000 1.351 188 K HN -0.349 7.788 8.250 -0.141 0.029 0.463 189 V N -2.409 117.125 119.914 -0.632 0.000 3.061 189 V HA -0.171 nan 4.120 nan 0.000 0.306 189 V C 0.443 176.315 176.094 -0.370 0.000 1.118 189 V CA 2.114 63.803 62.300 -1.018 0.000 1.231 189 V CB -0.291 31.111 31.823 -0.701 0.000 0.956 189 V HN -0.603 7.298 8.190 -0.482 0.000 0.499 190 T N 5.739 120.224 114.554 -0.115 0.000 2.949 190 T HA 0.316 nan 4.350 nan 0.000 0.287 190 T C -0.919 173.804 174.700 0.038 0.000 1.034 190 T CA -1.681 60.439 62.100 0.033 0.000 1.018 190 T CB 1.954 70.908 68.868 0.144 0.000 1.135 190 T HN -0.136 8.094 8.240 -0.017 0.000 0.532 191 Q N 2.344 122.161 119.800 0.030 0.000 2.286 191 Q HA -0.399 nan 4.340 nan 0.000 0.290 191 Q C 1.544 177.573 176.000 0.048 0.000 1.049 191 Q CA 1.802 57.623 55.803 0.030 0.000 0.923 191 Q CB -0.468 28.283 28.738 0.022 0.000 1.183 191 Q HN 0.463 8.745 8.270 0.021 0.000 0.383 192 G N 6.133 114.962 108.800 0.049 0.000 2.363 192 G HA2 -0.417 nan 3.960 nan 0.000 0.238 192 G HA3 -0.417 nan 3.960 nan 0.000 0.238 192 G C -0.588 174.360 174.900 0.081 0.000 1.062 192 G CA 0.713 45.845 45.100 0.054 0.000 0.629 192 G HN 0.702 9.017 8.290 0.042 0.000 0.514 193 S N 2.075 117.851 115.700 0.126 0.000 2.553 193 S HA -0.165 nan 4.470 nan 0.000 0.271 193 S C -0.645 174.056 174.600 0.168 0.000 1.362 193 S CA 0.886 59.201 58.200 0.191 0.000 1.010 193 S CB 0.295 63.726 63.200 0.385 0.000 0.865 193 S HN -0.291 8.009 8.310 0.126 0.086 0.543 194 T N 2.972 117.630 114.554 0.174 0.000 2.772 194 T HA 0.418 nan 4.350 nan 0.000 0.288 194 T C -0.843 173.973 174.700 0.193 0.000 0.994 194 T CA 0.114 62.297 62.100 0.137 0.000 0.951 194 T CB 0.709 69.624 68.868 0.079 0.000 0.933 194 T HN -0.323 8.288 8.240 0.177 -0.265 0.447 195 C N 6.919 126.343 119.300 0.207 0.000 2.397 195 C HA 1.009 nan 4.460 nan 0.000 0.343 195 C C -1.681 173.435 174.990 0.211 0.000 1.188 195 C CA -2.186 56.997 59.018 0.275 0.000 1.992 195 C CB 2.734 30.691 27.740 0.361 0.000 2.358 195 C HN 0.862 9.191 8.230 0.165 0.000 0.518 196 A N 2.073 125.036 122.820 0.238 0.000 2.343 196 A HA 0.835 nan 4.320 nan 0.000 0.308 196 A C -2.413 175.399 177.584 0.380 0.000 1.092 196 A CA -1.457 50.709 52.037 0.215 0.000 0.751 196 A CB 2.383 21.512 19.000 0.216 0.000 1.203 196 A HN 0.701 8.996 8.150 0.241 0.000 0.452 197 V N 2.219 122.315 119.914 0.303 0.000 2.459 197 V HA 0.687 nan 4.120 nan 0.000 0.295 197 V C -1.513 174.740 176.094 0.265 0.000 1.029 197 V CA -1.363 61.165 62.300 0.380 0.000 0.874 197 V CB 1.755 33.705 31.823 0.211 0.000 0.985 197 V HN 0.489 8.766 8.190 0.145 0.000 0.438 198 F N 5.354 125.403 119.950 0.165 0.000 2.415 198 F HA 0.562 nan 4.527 nan 0.000 0.348 198 F C -0.383 175.489 175.800 0.120 0.000 1.119 198 F CA -1.977 56.099 58.000 0.126 0.000 1.069 198 F CB 1.694 40.760 39.000 0.110 0.000 1.124 198 F HN 0.776 9.333 8.300 0.585 0.094 0.472 199 G N 6.151 115.062 108.800 0.185 0.000 3.019 199 G HA2 -0.332 nan 3.960 nan 0.000 0.686 199 G HA3 -0.332 nan 3.960 nan 0.000 0.686 199 G C -1.593 173.380 174.900 0.122 0.000 1.056 199 G CA -0.191 45.000 45.100 0.152 0.000 0.774 199 G HN 0.483 8.835 8.290 0.104 0.000 0.583 200 L N 3.641 124.923 121.223 0.097 0.000 2.725 200 L HA 0.263 nan 4.340 nan 0.000 0.270 200 L C -0.178 176.729 176.870 0.060 0.000 1.422 200 L CA -0.805 54.087 54.840 0.086 0.000 0.770 200 L CB -0.122 42.005 42.059 0.113 0.000 1.081 200 L HN 0.387 8.942 8.230 0.087 -0.274 0.527 201 G N -0.086 108.747 108.800 0.054 0.000 2.531 201 G HA2 0.177 nan 3.960 nan 0.000 0.281 201 G HA3 0.177 nan 3.960 nan 0.000 0.281 201 G C 0.599 175.522 174.900 0.039 0.000 1.382 201 G CA -1.147 43.975 45.100 0.037 0.000 1.045 201 G HN -0.552 7.776 8.290 0.064 0.000 0.533 202 G N -1.426 107.393 108.800 0.031 0.000 2.469 202 G HA2 -0.373 nan 3.960 nan 0.000 0.220 202 G HA3 -0.373 nan 3.960 nan 0.000 0.220 202 G C 1.302 176.235 174.900 0.055 0.000 1.136 202 G CA 2.400 47.525 45.100 0.042 0.000 0.759 202 G HN 0.640 8.943 8.290 0.021 0.000 0.562 203 V N 2.185 122.128 119.914 0.047 0.000 2.307 203 V HA -0.311 nan 4.120 nan 0.000 0.245 203 V C 2.306 178.402 176.094 0.004 0.000 1.045 203 V CA 3.269 65.589 62.300 0.032 0.000 1.024 203 V CB -0.705 31.143 31.823 0.042 0.000 0.651 203 V HN -0.203 7.998 8.190 0.047 0.017 0.449 204 G N -0.069 108.747 108.800 0.028 0.000 2.442 204 G HA2 -0.284 nan 3.960 nan 0.000 0.219 204 G HA3 -0.284 nan 3.960 nan 0.000 0.219 204 G C 1.227 176.134 174.900 0.012 0.000 1.141 204 G CA 2.268 47.384 45.100 0.026 0.000 0.763 204 G HN -0.578 7.740 8.290 0.046 0.000 0.554 205 L N -0.506 120.738 121.223 0.036 0.000 2.141 205 L HA -0.139 nan 4.340 nan 0.000 0.209 205 L C 2.042 178.943 176.870 0.052 0.000 1.094 205 L CA 2.335 57.207 54.840 0.052 0.000 0.763 205 L CB -0.621 41.480 42.059 0.071 0.000 0.908 205 L HN 0.074 8.327 8.230 0.044 0.003 0.437 206 S N 0.010 115.725 115.700 0.024 0.000 2.414 206 S HA -0.222 nan 4.470 nan 0.000 0.227 206 S C 2.172 176.676 174.600 -0.160 0.000 1.022 206 S CA 3.771 61.947 58.200 -0.040 0.000 0.958 206 S CB -0.433 62.701 63.200 -0.110 0.000 0.797 206 S HN -0.798 7.414 8.310 0.023 0.112 0.493 207 V N 3.370 123.161 119.914 -0.205 0.000 2.233 207 V HA -0.460 nan 4.120 nan 0.000 0.247 207 V C 1.404 177.331 176.094 -0.280 0.000 1.050 207 V CA 4.802 66.876 62.300 -0.376 0.000 1.010 207 V CB -0.785 30.756 31.823 -0.471 0.000 0.637 207 V HN -0.109 7.990 8.190 -0.151 0.000 0.444 208 I N -1.924 118.564 120.570 -0.137 0.000 2.194 208 I HA -0.690 nan 4.170 nan 0.000 0.246 208 I C 2.048 178.159 176.117 -0.010 0.000 1.093 208 I CA 4.155 65.425 61.300 -0.050 0.000 1.355 208 I CB -0.432 37.575 38.000 0.012 0.000 1.046 208 I HN -0.589 7.558 8.210 -0.105 0.000 0.413 209 M N -1.311 118.316 119.600 0.044 0.000 2.086 209 M HA -0.402 nan 4.480 nan 0.000 0.261 209 M C 2.342 178.705 176.300 0.105 0.000 1.067 209 M CA 4.337 59.732 55.300 0.158 0.000 1.116 209 M CB -0.362 32.413 32.600 0.293 0.000 1.348 209 M HN -0.513 7.802 8.290 0.041 0.000 0.407 210 G N -1.150 107.571 108.800 -0.131 0.000 2.421 210 G HA2 -0.387 nan 3.960 nan 0.000 0.216 210 G HA3 -0.387 nan 3.960 nan 0.000 0.216 210 G C 0.898 175.569 174.900 -0.382 0.000 1.171 210 G CA 2.203 46.932 45.100 -0.619 0.000 0.775 210 G HN -0.001 8.120 8.290 -0.134 0.088 0.543 211 C N 2.529 121.669 119.300 -0.266 0.000 2.413 211 C HA -0.347 nan 4.460 nan 0.000 0.276 211 C C 1.875 176.818 174.990 -0.079 0.000 1.248 211 C CA 3.485 62.408 59.018 -0.158 0.000 1.742 211 C CB -1.847 25.852 27.740 -0.068 0.000 2.017 211 C HN 0.349 8.407 8.230 -0.287 0.000 0.481 212 K N 0.444 120.822 120.400 -0.037 0.000 2.002 212 K HA -0.348 nan 4.320 nan 0.000 0.209 212 K C 2.277 178.890 176.600 0.021 0.000 1.048 212 K CA 2.869 59.168 56.287 0.019 0.000 0.930 212 K CB -0.392 32.146 32.500 0.065 0.000 0.714 212 K HN -0.044 8.075 8.250 -0.041 0.107 0.438 213 A N -1.005 121.830 122.820 0.025 0.000 1.986 213 A HA -0.195 nan 4.320 nan 0.000 0.220 213 A C 1.720 179.293 177.584 -0.019 0.000 1.171 213 A CA 2.607 54.670 52.037 0.044 0.000 0.640 213 A CB -0.842 18.194 19.000 0.060 0.000 0.811 213 A HN 0.050 8.164 8.150 0.026 0.051 0.451 214 A N -4.293 118.473 122.820 -0.090 0.000 2.123 214 A HA 0.020 nan 4.320 nan 0.000 0.214 214 A C 0.322 177.885 177.584 -0.036 0.000 1.152 214 A CA 0.033 52.019 52.037 -0.084 0.000 0.728 214 A CB 0.428 19.338 19.000 -0.150 0.000 0.814 214 A HN -0.297 7.664 8.150 -0.135 0.108 0.464 215 G N -2.426 106.365 108.800 -0.014 0.000 2.131 215 G HA2 -0.304 nan 3.960 nan 0.000 0.201 215 G HA3 -0.304 nan 3.960 nan 0.000 0.201 215 G C -0.895 174.018 174.900 0.022 0.000 1.000 215 G CA -0.287 44.819 45.100 0.011 0.000 0.680 215 G HN -0.387 7.732 8.290 -0.018 0.160 0.514 216 A N -0.180 122.652 122.820 0.021 0.000 2.540 216 A HA -0.034 nan 4.320 nan 0.000 0.239 216 A C -0.381 177.235 177.584 0.055 0.000 1.061 216 A CA 0.785 52.855 52.037 0.055 0.000 0.758 216 A CB 0.139 19.181 19.000 0.070 0.000 0.991 216 A HN -0.327 7.823 8.150 0.000 0.000 0.502 217 A N 4.090 126.946 122.820 0.060 0.000 2.178 217 A HA 0.007 nan 4.320 nan 0.000 0.211 217 A C -0.273 177.338 177.584 0.045 0.000 1.157 217 A CA 0.599 52.664 52.037 0.046 0.000 0.780 217 A CB 0.822 19.846 19.000 0.041 0.000 0.828 217 A HN 0.507 8.593 8.150 0.072 0.107 0.476 218 R N -2.694 117.841 120.500 0.058 0.000 2.561 218 R HA 0.440 nan 4.340 nan 0.000 0.297 218 R C -2.035 174.303 176.300 0.063 0.000 0.969 218 R CA -1.476 54.654 56.100 0.050 0.000 0.879 218 R CB 3.370 33.698 30.300 0.045 0.000 1.178 218 R HN -0.583 7.701 8.270 0.074 0.031 0.445 219 I N 4.623 125.221 120.570 0.047 0.000 2.466 219 I HA 0.462 nan 4.170 nan 0.000 0.279 219 I C -1.093 175.039 176.117 0.025 0.000 1.033 219 I CA -2.510 58.825 61.300 0.058 0.000 1.123 219 I CB 0.250 38.280 38.000 0.050 0.000 1.237 219 I HN 0.593 8.821 8.210 0.031 0.000 0.460 220 I N 7.662 128.245 120.570 0.022 0.000 2.337 220 I HA 0.218 nan 4.170 nan 0.000 0.291 220 I C -1.009 175.078 176.117 -0.049 0.000 1.046 220 I CA -0.379 60.899 61.300 -0.036 0.000 1.324 220 I CB 0.128 38.100 38.000 -0.046 0.000 1.409 220 I HN 0.538 8.781 8.210 0.056 0.000 0.494 221 G N 7.061 115.811 108.800 -0.085 0.000 2.343 221 G HA2 0.592 nan 3.960 nan 0.000 0.319 221 G HA3 0.592 nan 3.960 nan 0.000 0.319 221 G C -2.905 171.929 174.900 -0.110 0.000 1.126 221 G CA -1.506 43.565 45.100 -0.049 0.000 0.889 221 G HN 0.582 8.691 8.290 -0.128 0.104 0.457 222 V N 1.013 120.854 119.914 -0.122 0.000 2.531 222 V HA 0.881 nan 4.120 nan 0.000 0.301 222 V C -2.888 173.230 176.094 0.039 0.000 1.034 222 V CA -2.899 59.320 62.300 -0.134 0.000 0.865 222 V CB 2.948 34.475 31.823 -0.493 0.000 0.995 222 V HN 0.153 8.269 8.190 -0.123 0.000 0.424 223 D N 7.527 128.090 120.400 0.272 0.000 2.859 223 D HA 0.344 nan 4.640 nan 0.000 0.223 223 D C -0.394 175.982 176.300 0.127 0.000 1.218 223 D CA -0.732 53.371 54.000 0.171 0.000 0.850 223 D CB 4.386 45.276 40.800 0.151 0.000 1.656 223 D HN -0.484 8.175 8.370 0.482 0.000 0.484 224 I N -3.740 116.870 120.570 0.067 0.000 2.916 224 I HA -0.108 nan 4.170 nan 0.000 0.267 224 I C -0.769 175.320 176.117 -0.046 0.000 1.263 224 I CA 0.827 62.154 61.300 0.045 0.000 1.471 224 I CB -0.141 37.889 38.000 0.050 0.000 1.089 224 I HN 0.150 8.402 8.210 0.070 0.000 0.468 225 N N 1.205 119.822 118.700 -0.138 0.000 2.546 225 N HA 0.117 nan 4.740 nan 0.000 0.238 225 N C 0.221 175.397 175.510 -0.556 0.000 0.984 225 N CA -1.170 51.737 53.050 -0.239 0.000 0.935 225 N CB 0.992 39.389 38.487 -0.150 0.000 1.122 225 N HN -0.500 8.012 8.380 -0.105 -0.196 0.510 226 K N 5.906 125.949 120.400 -0.595 0.000 2.242 226 K HA -0.393 nan 4.320 nan 0.000 0.206 226 K C 0.864 177.088 176.600 -0.625 0.000 1.045 226 K CA 3.359 59.157 56.287 -0.814 0.000 0.930 226 K CB -0.032 32.302 32.500 -0.276 0.000 0.726 226 K HN 0.321 8.358 8.250 -0.354 0.000 0.462 227 D N -2.835 117.352 120.400 -0.355 0.000 2.277 227 D HA -0.105 nan 4.640 nan 0.000 0.208 227 D C 1.746 177.953 176.300 -0.155 0.000 0.962 227 D CA 2.604 56.495 54.000 -0.182 0.000 0.865 227 D CB -0.748 39.984 40.800 -0.113 0.000 0.939 227 D HN 0.056 8.162 8.370 -0.325 0.068 0.510 228 K N -0.276 119.981 120.400 -0.240 0.000 2.283 228 K HA -0.132 nan 4.320 nan 0.000 0.202 228 K C 1.876 178.514 176.600 0.063 0.000 1.048 228 K CA 1.714 57.942 56.287 -0.098 0.000 0.948 228 K CB -0.472 31.968 32.500 -0.100 0.000 0.742 228 K HN -0.066 7.812 8.250 -0.379 0.144 0.458 229 F N -1.610 118.346 119.950 0.009 0.000 2.216 229 F HA -0.253 nan 4.527 nan 0.000 0.300 229 F C 1.563 177.370 175.800 0.012 0.000 1.085 229 F CA 0.851 58.857 58.000 0.010 0.000 1.326 229 F CB -1.256 37.749 39.000 0.009 0.000 1.027 229 F HN -0.575 7.427 8.300 -0.227 0.162 0.497 230 A N -0.768 122.164 122.820 0.187 0.000 1.835 230 A HA -0.422 nan 4.320 nan 0.000 0.215 230 A C 1.773 179.409 177.584 0.086 0.000 1.199 230 A CA 3.702 55.805 52.037 0.111 0.000 0.615 230 A CB -0.868 18.174 19.000 0.071 0.000 0.838 230 A HN -0.426 7.786 8.150 0.152 0.029 0.444 231 K N -0.237 120.205 120.400 0.070 0.000 2.044 231 K HA -0.357 nan 4.320 nan 0.000 0.210 231 K C 1.950 178.593 176.600 0.072 0.000 1.049 231 K CA 2.874 59.197 56.287 0.059 0.000 0.927 231 K CB -0.436 32.089 32.500 0.043 0.000 0.713 231 K HN -0.118 8.171 8.250 0.064 0.000 0.443 232 A N -1.635 121.240 122.820 0.091 0.000 1.884 232 A HA -0.336 nan 4.320 nan 0.000 0.219 232 A C 2.428 180.057 177.584 0.075 0.000 1.197 232 A CA 3.208 55.301 52.037 0.093 0.000 0.637 232 A CB -0.989 18.090 19.000 0.131 0.000 0.827 232 A HN -0.514 7.697 8.150 0.101 0.000 0.450 233 K N -1.518 118.928 120.400 0.077 0.000 2.009 233 K HA -0.320 nan 4.320 nan 0.000 0.210 233 K C 2.850 179.481 176.600 0.052 0.000 1.049 233 K CA 2.841 59.159 56.287 0.053 0.000 0.929 233 K CB -0.228 32.304 32.500 0.053 0.000 0.714 233 K HN -0.260 7.987 8.250 0.102 0.064 0.440 234 E N -0.460 119.774 120.200 0.057 0.000 2.086 234 E HA -0.389 nan 4.350 nan 0.000 0.200 234 E C 1.965 178.603 176.600 0.062 0.000 1.012 234 E CA 2.955 59.388 56.400 0.055 0.000 0.812 234 E CB -0.099 29.633 29.700 0.053 0.000 0.743 234 E HN -0.100 8.132 8.360 0.062 0.166 0.453 235 V N -4.166 115.790 119.914 0.071 0.000 2.913 235 V HA -0.199 nan 4.120 nan 0.000 0.260 235 V C -0.086 176.058 176.094 0.083 0.000 1.098 235 V CA 1.665 64.017 62.300 0.086 0.000 1.121 235 V CB -0.250 31.626 31.823 0.089 0.000 0.714 235 V HN -0.141 8.078 8.190 0.069 0.012 0.487 236 G N -5.608 103.231 108.800 0.065 0.000 3.509 236 G HA2 -0.114 nan 3.960 nan 0.000 0.220 236 G HA3 -0.114 nan 3.960 nan 0.000 0.220 236 G C -1.469 173.456 174.900 0.041 0.000 0.951 236 G CA -0.371 44.762 45.100 0.056 0.000 0.844 236 G HN -0.461 7.705 8.290 0.059 0.160 0.568 237 A N 0.728 123.569 122.820 0.035 0.000 2.531 237 A HA 0.026 nan 4.320 nan 0.000 0.236 237 A C 0.143 177.731 177.584 0.006 0.000 1.062 237 A CA 1.047 53.094 52.037 0.017 0.000 0.760 237 A CB 0.673 19.672 19.000 -0.000 0.000 0.995 237 A HN -0.491 7.685 8.150 0.043 0.000 0.501 238 T N -1.004 113.549 114.554 -0.002 0.000 3.039 238 T HA 0.111 nan 4.350 nan 0.000 0.250 238 T C 0.656 175.337 174.700 -0.032 0.000 1.052 238 T CA 0.449 62.546 62.100 -0.006 0.000 1.125 238 T CB 0.860 69.730 68.868 0.005 0.000 0.908 238 T HN 0.561 8.687 8.240 0.002 0.115 0.473 239 E N -0.538 119.626 120.200 -0.059 0.000 2.390 239 E HA 0.293 nan 4.350 nan 0.000 0.277 239 E C -2.499 173.988 176.600 -0.190 0.000 0.939 239 E CA -0.808 55.528 56.400 -0.108 0.000 0.769 239 E CB 4.840 34.488 29.700 -0.086 0.000 1.251 239 E HN -0.577 7.752 8.360 -0.052 0.000 0.450 240 C N 0.981 120.080 119.300 -0.335 0.000 2.441 240 C HA 0.828 nan 4.460 nan 0.000 0.318 240 C C -1.072 173.503 174.990 -0.692 0.000 1.222 240 C CA -1.255 57.372 59.018 -0.651 0.000 1.474 240 C CB 1.754 28.871 27.740 -1.039 0.000 2.125 240 C HN 0.181 8.231 8.230 -0.300 0.000 0.479 241 V N 2.288 121.917 119.914 -0.475 0.000 2.487 241 V HA 0.443 nan 4.120 nan 0.000 0.298 241 V C -2.316 173.818 176.094 0.066 0.000 1.028 241 V CA -1.911 60.302 62.300 -0.146 0.000 0.860 241 V CB 2.603 34.382 31.823 -0.074 0.000 0.991 241 V HN 0.645 8.581 8.190 -0.423 0.000 0.427 242 N N 5.784 124.661 118.700 0.296 0.000 2.457 242 N HA 0.489 nan 4.740 nan 0.000 0.250 242 N C -0.650 175.058 175.510 0.331 0.000 0.982 242 N CA -3.799 49.498 53.050 0.410 0.000 0.941 242 N CB 1.078 39.811 38.487 0.409 0.000 1.120 242 N HN 0.127 8.672 8.380 0.274 0.000 0.505 243 P HA -0.361 nan 4.420 nan 0.000 0.216 243 P C 1.102 178.557 177.300 0.257 0.000 1.154 243 P CA 2.442 65.678 63.100 0.226 0.000 0.865 243 P CB 0.414 32.196 31.700 0.137 0.000 0.789 244 Q N -3.772 116.129 119.800 0.168 0.000 2.515 244 Q HA -0.255 nan 4.340 nan 0.000 0.212 244 Q C 1.312 177.351 176.000 0.065 0.000 0.970 244 Q CA 1.997 57.865 55.803 0.110 0.000 0.941 244 Q CB -0.528 28.251 28.738 0.068 0.000 0.998 244 Q HN -0.245 8.362 8.270 0.153 -0.245 0.518 245 D N -1.391 119.025 120.400 0.026 0.000 2.347 245 D HA -0.046 nan 4.640 nan 0.000 0.213 245 D C -0.090 175.987 176.300 -0.371 0.000 0.985 245 D CA 1.889 55.757 54.000 -0.219 0.000 0.879 245 D CB 0.619 41.150 40.800 -0.449 0.000 0.919 245 D HN -0.282 7.992 8.370 0.135 0.177 0.526 246 Y N -1.374 118.940 120.300 0.024 0.000 2.446 246 Y HA 0.126 nan 4.550 nan 0.000 0.338 246 Y C 0.644 176.555 175.900 0.018 0.000 1.055 246 Y CA -0.840 57.270 58.100 0.018 0.000 1.101 246 Y CB 1.382 39.851 38.460 0.015 0.000 1.221 246 Y HN -0.645 7.734 8.280 0.257 0.055 0.460 247 K N 1.881 122.373 120.400 0.153 0.000 2.116 247 K HA -0.141 nan 4.320 nan 0.000 0.203 247 K C -0.227 176.436 176.600 0.105 0.000 1.052 247 K CA 1.463 57.809 56.287 0.098 0.000 0.952 247 K CB 0.266 32.804 32.500 0.064 0.000 0.729 247 K HN 0.508 8.839 8.250 0.136 0.000 0.446 248 K N 0.439 120.915 120.400 0.127 0.000 2.154 248 K HA 0.183 nan 4.320 nan 0.000 0.264 248 K C -2.337 174.296 176.600 0.055 0.000 1.008 248 K CA -2.269 54.062 56.287 0.072 0.000 0.937 248 K CB -0.937 31.589 32.500 0.043 0.000 1.002 248 K HN -0.643 7.714 8.250 0.178 0.000 0.469 249 P HA -0.126 nan 4.420 nan 0.000 0.261 249 P C 0.796 178.077 177.300 -0.032 0.000 1.158 249 P CA 0.270 63.377 63.100 0.011 0.000 0.758 249 P CB 0.268 31.971 31.700 0.005 0.000 0.763 250 I N 0.124 120.681 120.570 -0.023 0.000 2.546 250 I HA -0.329 nan 4.170 nan 0.000 0.255 250 I C 1.005 177.097 176.117 -0.042 0.000 1.163 250 I CA 2.619 63.864 61.300 -0.091 0.000 1.457 250 I CB -0.934 37.037 38.000 -0.049 0.000 1.092 250 I HN 0.402 8.628 8.210 0.026 0.000 0.434 251 Q N 0.918 120.725 119.800 0.012 0.000 2.226 251 Q HA -0.324 nan 4.340 nan 0.000 0.204 251 Q C 2.032 178.005 176.000 -0.045 0.000 0.975 251 Q CA 2.926 58.730 55.803 0.001 0.000 0.866 251 Q CB -1.761 26.962 28.738 -0.025 0.000 0.915 251 Q HN 0.171 8.457 8.270 0.026 0.000 0.440 252 E N 0.369 120.535 120.200 -0.057 0.000 2.015 252 E HA -0.296 nan 4.350 nan 0.000 0.191 252 E C 2.303 178.852 176.600 -0.085 0.000 0.991 252 E CA 2.834 59.197 56.400 -0.062 0.000 0.802 252 E CB -0.165 29.506 29.700 -0.049 0.000 0.759 252 E HN -0.477 7.827 8.360 -0.049 0.026 0.447 253 V N -2.258 117.573 119.914 -0.138 0.000 2.626 253 V HA -0.219 nan 4.120 nan 0.000 0.252 253 V C 1.396 177.392 176.094 -0.164 0.000 1.067 253 V CA 3.649 65.828 62.300 -0.203 0.000 1.081 253 V CB -0.858 30.668 31.823 -0.496 0.000 0.686 253 V HN -0.497 7.538 8.190 -0.145 0.068 0.468 254 L N -1.211 119.938 121.223 -0.124 0.000 2.202 254 L HA -0.126 nan 4.340 nan 0.000 0.205 254 L C 2.437 179.269 176.870 -0.062 0.000 1.083 254 L CA 2.921 57.711 54.840 -0.084 0.000 0.790 254 L CB -0.130 41.910 42.059 -0.032 0.000 0.942 254 L HN 0.328 8.262 8.230 -0.107 0.232 0.452 255 T N -1.304 113.212 114.554 -0.063 0.000 2.867 255 T HA -0.338 nan 4.350 nan 0.000 0.268 255 T C 1.686 176.351 174.700 -0.058 0.000 1.057 255 T CA 4.074 66.135 62.100 -0.066 0.000 1.136 255 T CB -0.841 67.982 68.868 -0.076 0.000 0.874 255 T HN 0.460 8.477 8.240 -0.065 0.184 0.466 256 E N 3.215 123.381 120.200 -0.057 0.000 2.006 256 E HA -0.288 nan 4.350 nan 0.000 0.192 256 E C 2.265 178.842 176.600 -0.038 0.000 0.993 256 E CA 3.109 59.482 56.400 -0.045 0.000 0.808 256 E CB 0.092 29.765 29.700 -0.045 0.000 0.764 256 E HN 0.010 8.299 8.360 -0.066 0.031 0.449 257 M N -3.401 116.173 119.600 -0.044 0.000 2.632 257 M HA -0.120 nan 4.480 nan 0.000 0.256 257 M C 1.466 177.750 176.300 -0.026 0.000 1.080 257 M CA 2.805 58.086 55.300 -0.031 0.000 1.084 257 M CB -0.090 32.488 32.600 -0.036 0.000 1.439 257 M HN -0.130 8.124 8.290 -0.061 0.000 0.509 258 S N -1.617 114.064 115.700 -0.031 0.000 2.556 258 S HA -0.061 nan 4.470 nan 0.000 0.216 258 S C 0.371 174.959 174.600 -0.020 0.000 0.970 258 S CA 0.413 58.600 58.200 -0.022 0.000 0.912 258 S CB 0.833 64.016 63.200 -0.028 0.000 0.790 258 S HN -0.389 7.726 8.310 -0.040 0.171 0.504 259 N N 1.242 119.927 118.700 -0.025 0.000 2.688 259 N HA -0.271 nan 4.740 nan 0.000 0.261 259 N C 0.287 175.772 175.510 -0.041 0.000 1.116 259 N CA 0.779 53.814 53.050 -0.025 0.000 0.689 259 N CB -0.495 37.986 38.487 -0.010 0.000 0.882 259 N HN -0.400 7.896 8.380 -0.027 0.068 0.554 260 G N -3.845 104.920 108.800 -0.059 0.000 2.175 260 G HA2 -0.406 nan 3.960 nan 0.000 0.244 260 G HA3 -0.406 nan 3.960 nan 0.000 0.244 260 G C -1.742 173.082 174.900 -0.127 0.000 0.982 260 G CA -0.030 45.017 45.100 -0.089 0.000 0.641 260 G HN 0.507 8.765 8.290 -0.053 0.000 0.527 261 G N -3.557 105.179 108.800 -0.108 0.000 2.592 261 G HA2 -0.242 nan 3.960 nan 0.000 0.685 261 G HA3 -0.242 nan 3.960 nan 0.000 0.685 261 G C -1.519 173.314 174.900 -0.111 0.000 1.278 261 G CA -0.756 44.270 45.100 -0.124 0.000 0.822 261 G HN -0.868 7.375 8.290 -0.079 0.000 0.652 262 V N -5.826 114.038 119.914 -0.082 0.000 3.264 262 V HA 0.424 nan 4.120 nan 0.000 0.304 262 V C 0.162 176.193 176.094 -0.105 0.000 1.086 262 V CA -1.267 61.005 62.300 -0.047 0.000 1.090 262 V CB 1.117 32.944 31.823 0.005 0.000 1.112 262 V HN -0.250 7.894 8.190 -0.077 0.000 0.472 263 D N 2.094 122.447 120.400 -0.077 0.000 2.091 263 D HA -0.017 nan 4.640 nan 0.000 0.199 263 D C 0.007 175.907 176.300 -0.668 0.000 0.980 263 D CA 4.109 57.927 54.000 -0.303 0.000 0.831 263 D CB 1.159 41.826 40.800 -0.223 0.000 0.987 263 D HN 0.066 8.345 8.370 0.015 0.100 0.460 264 F N -3.788 116.118 119.950 -0.074 0.000 2.539 264 F HA 0.445 nan 4.527 nan 0.000 0.318 264 F C -1.855 173.732 175.800 -0.355 0.000 1.135 264 F CA -1.556 56.299 58.000 -0.242 0.000 0.915 264 F CB 3.397 42.293 39.000 -0.173 0.000 1.176 264 F HN -0.691 7.653 8.300 0.073 0.000 0.440 265 S N 1.349 116.845 115.700 -0.340 0.000 2.532 265 S HA 0.850 nan 4.470 nan 0.000 0.301 265 S C -1.314 172.956 174.600 -0.550 0.000 1.083 265 S CA -1.560 56.497 58.200 -0.238 0.000 1.025 265 S CB 1.876 64.999 63.200 -0.129 0.000 1.056 265 S HN 0.465 8.570 8.310 -0.342 0.000 0.494 266 F N 0.079 120.144 119.950 0.191 0.000 2.547 266 F HA 0.402 nan 4.527 nan 0.000 0.316 266 F C -1.568 174.335 175.800 0.172 0.000 1.121 266 F CA -1.025 57.065 58.000 0.149 0.000 0.911 266 F CB 3.691 42.764 39.000 0.121 0.000 1.179 266 F HN 0.649 9.140 8.300 0.318 0.000 0.443 267 E N 3.373 123.735 120.200 0.270 0.000 2.035 267 E HA 0.361 nan 4.350 nan 0.000 0.271 267 E C -0.402 176.318 176.600 0.201 0.000 0.953 267 E CA -1.091 55.428 56.400 0.199 0.000 0.777 267 E CB 0.753 30.503 29.700 0.084 0.000 1.104 267 E HN 0.423 8.934 8.360 0.251 0.000 0.408 268 V N 6.469 126.519 119.914 0.225 0.000 3.621 268 V HA 0.022 nan 4.120 nan 0.000 0.285 268 V C 0.134 176.313 176.094 0.143 0.000 1.346 268 V CA 1.301 63.699 62.300 0.162 0.000 1.104 268 V CB -0.251 31.661 31.823 0.148 0.000 0.913 268 V HN 0.609 8.975 8.190 0.293 0.000 0.432 269 I N -1.364 119.302 120.570 0.161 0.000 2.339 269 I HA -0.107 nan 4.170 nan 0.000 0.245 269 I C 0.978 177.160 176.117 0.109 0.000 1.096 269 I CA 1.489 62.870 61.300 0.136 0.000 1.408 269 I CB 0.746 38.839 38.000 0.154 0.000 1.092 269 I HN -0.314 7.956 8.210 0.193 0.056 0.423 270 G N -2.832 106.028 108.800 0.099 0.000 2.184 270 G HA2 -0.333 nan 3.960 nan 0.000 0.206 270 G HA3 -0.333 nan 3.960 nan 0.000 0.206 270 G C -0.844 174.093 174.900 0.060 0.000 0.995 270 G CA -0.459 44.687 45.100 0.076 0.000 0.651 270 G HN -0.248 8.583 8.290 0.108 -0.476 0.511 271 R N -0.468 120.073 120.500 0.068 0.000 2.528 271 R HA 0.154 nan 4.340 nan 0.000 0.271 271 R C 0.770 177.098 176.300 0.048 0.000 1.056 271 R CA -1.438 54.695 56.100 0.055 0.000 1.117 271 R CB 0.986 31.326 30.300 0.065 0.000 1.085 271 R HN -0.488 8.019 8.270 0.084 -0.187 0.530 272 L N 1.415 122.662 121.223 0.039 0.000 2.027 272 L HA -0.394 nan 4.340 nan 0.000 0.206 272 L C 1.431 178.332 176.870 0.051 0.000 1.074 272 L CA 3.586 58.452 54.840 0.043 0.000 0.745 272 L CB -0.770 41.307 42.059 0.031 0.000 0.898 272 L HN 0.497 8.748 8.230 0.035 0.000 0.433 273 D N -3.843 116.581 120.400 0.041 0.000 2.117 273 D HA -0.255 nan 4.640 nan 0.000 0.197 273 D C 1.647 177.957 176.300 0.016 0.000 0.987 273 D CA 3.200 57.220 54.000 0.032 0.000 0.829 273 D CB -1.010 39.813 40.800 0.038 0.000 0.961 273 D HN 0.209 8.604 8.370 0.041 0.000 0.460 274 T N -3.770 110.799 114.554 0.024 0.000 3.088 274 T HA 0.039 nan 4.350 nan 0.000 0.259 274 T C 1.768 176.402 174.700 -0.109 0.000 1.122 274 T CA 2.205 64.284 62.100 -0.035 0.000 1.095 274 T CB -0.942 67.971 68.868 0.075 0.000 0.930 274 T HN 0.053 8.321 8.240 0.047 0.000 0.508 275 M N 1.632 121.239 119.600 0.012 0.000 2.254 275 M HA -0.256 nan 4.480 nan 0.000 0.265 275 M C 1.873 178.252 176.300 0.133 0.000 1.066 275 M CA 4.054 59.426 55.300 0.119 0.000 1.123 275 M CB -0.157 32.571 32.600 0.214 0.000 1.388 275 M HN -0.397 7.789 8.290 0.043 0.130 0.425 276 V N 0.193 120.130 119.914 0.040 0.000 2.239 276 V HA -0.443 nan 4.120 nan 0.000 0.242 276 V C 1.613 177.595 176.094 -0.186 0.000 1.038 276 V CA 5.396 67.648 62.300 -0.080 0.000 1.002 276 V CB -0.569 31.244 31.823 -0.017 0.000 0.641 276 V HN -0.306 7.909 8.190 0.060 0.010 0.449 277 T N 0.898 115.350 114.554 -0.170 0.000 2.699 277 T HA -0.373 nan 4.350 nan 0.000 0.268 277 T C 2.144 176.619 174.700 -0.374 0.000 1.036 277 T CA 4.887 66.866 62.100 -0.203 0.000 1.147 277 T CB -0.545 68.260 68.868 -0.105 0.000 0.862 277 T HN 0.017 8.191 8.240 -0.110 0.000 0.446 278 A N 1.094 123.526 122.820 -0.647 0.000 2.015 278 A HA -0.141 nan 4.320 nan 0.000 0.219 278 A C 1.272 178.620 177.584 -0.393 0.000 1.163 278 A CA 2.814 54.433 52.037 -0.696 0.000 0.646 278 A CB -1.005 17.535 19.000 -0.766 0.000 0.806 278 A HN 0.064 7.838 8.150 -0.626 0.000 0.448 279 L N -1.424 119.551 121.223 -0.414 0.000 2.023 279 L HA -0.201 nan 4.340 nan 0.000 0.205 279 L C 1.472 178.098 176.870 -0.407 0.000 1.073 279 L CA 3.067 57.570 54.840 -0.562 0.000 0.745 279 L CB -0.264 41.216 42.059 -0.965 0.000 0.900 279 L HN 0.180 8.051 8.230 -0.381 0.130 0.435 280 S N -2.245 113.256 115.700 -0.332 0.000 2.626 280 S HA -0.199 nan 4.470 nan 0.000 0.245 280 S C 0.400 174.889 174.600 -0.185 0.000 0.973 280 S CA 2.223 60.281 58.200 -0.237 0.000 0.959 280 S CB -1.032 62.059 63.200 -0.182 0.000 0.762 280 S HN 0.061 8.170 8.310 -0.335 0.000 0.539 281 C N -4.882 114.312 119.300 -0.177 0.000 3.226 281 C HA 0.524 nan 4.460 nan 0.000 0.258 281 C C -0.642 174.273 174.990 -0.125 0.000 1.688 281 C CA -2.652 56.295 59.018 -0.117 0.000 1.774 281 C CB -1.049 26.671 27.740 -0.034 0.000 3.167 281 C HN -0.713 7.322 8.230 -0.215 0.065 0.509 282 C N -0.484 118.705 119.300 -0.185 0.000 2.362 282 C HA 0.517 nan 4.460 nan 0.000 0.363 282 C C -0.528 174.307 174.990 -0.259 0.000 1.220 282 C CA -2.931 55.962 59.018 -0.208 0.000 2.379 282 C CB 1.609 29.203 27.740 -0.243 0.000 2.351 282 C HN -0.387 7.711 8.230 -0.220 0.000 0.582 283 Q N 1.207 120.803 119.800 -0.341 0.000 2.386 283 Q HA -0.203 nan 4.340 nan 0.000 0.282 283 Q C 1.734 177.473 176.000 -0.435 0.000 1.050 283 Q CA 1.046 56.565 55.803 -0.474 0.000 0.918 283 Q CB 0.612 28.829 28.738 -0.868 0.000 1.266 283 Q HN 0.219 8.292 8.270 -0.329 0.000 0.423 284 E N 6.041 126.027 120.200 -0.356 0.000 2.047 284 E HA -0.265 nan 4.350 nan 0.000 0.191 284 E C 0.304 176.765 176.600 -0.230 0.000 0.987 284 E CA 2.650 58.898 56.400 -0.253 0.000 0.799 284 E CB -0.421 29.166 29.700 -0.188 0.000 0.752 284 E HN 0.815 8.971 8.360 -0.340 0.000 0.449 285 A N -1.709 120.949 122.820 -0.271 0.000 2.218 285 A HA -0.064 nan 4.320 nan 0.000 0.209 285 A C -0.467 177.100 177.584 -0.027 0.000 1.168 285 A CA 1.138 53.096 52.037 -0.132 0.000 0.804 285 A CB 0.696 19.665 19.000 -0.053 0.000 0.834 285 A HN 0.278 8.521 8.150 -0.358 -0.307 0.482 286 Y N -8.401 111.830 120.300 -0.115 0.000 2.978 286 Y HA 0.185 nan 4.550 nan 0.000 0.304 286 Y C -0.053 175.731 175.900 -0.193 0.000 0.957 286 Y CA -1.816 56.206 58.100 -0.130 0.000 1.204 286 Y CB -0.436 37.955 38.460 -0.114 0.000 1.428 286 Y HN -0.634 7.343 8.280 -0.416 0.053 0.584 287 G N 1.648 110.333 108.800 -0.191 0.000 2.527 287 G HA2 0.090 nan 3.960 nan 0.000 0.248 287 G HA3 0.090 nan 3.960 nan 0.000 0.248 287 G C -2.615 172.156 174.900 -0.214 0.000 1.231 287 G CA -0.143 44.809 45.100 -0.247 0.000 0.838 287 G HN -0.335 7.691 8.290 -0.299 0.084 0.570 288 V N 1.302 121.054 119.914 -0.270 0.000 2.448 288 V HA 0.589 nan 4.120 nan 0.000 0.295 288 V C -1.290 174.726 176.094 -0.129 0.000 1.025 288 V CA -1.563 60.662 62.300 -0.124 0.000 0.859 288 V CB 1.476 33.303 31.823 0.006 0.000 0.988 288 V HN 0.231 8.165 8.190 -0.428 0.000 0.431 289 S N 4.770 120.421 115.700 -0.082 0.000 2.473 289 S HA 0.786 nan 4.470 nan 0.000 0.307 289 S C -2.136 172.538 174.600 0.122 0.000 1.094 289 S CA -1.669 56.482 58.200 -0.082 0.000 1.070 289 S CB 2.158 65.246 63.200 -0.186 0.000 1.019 289 S HN 0.593 8.885 8.310 -0.031 0.000 0.480 290 V N 7.093 127.022 119.914 0.025 0.000 2.407 290 V HA 0.540 nan 4.120 nan 0.000 0.291 290 V C -0.880 175.323 176.094 0.182 0.000 1.018 290 V CA -1.132 61.251 62.300 0.138 0.000 0.842 290 V CB 2.209 34.150 31.823 0.196 0.000 0.996 290 V HN 0.585 8.673 8.190 -0.170 0.000 0.426 291 I N 7.529 128.167 120.570 0.113 0.000 2.379 291 I HA 0.053 nan 4.170 nan 0.000 0.290 291 I C -0.185 175.968 176.117 0.060 0.000 1.063 291 I CA 0.561 61.897 61.300 0.059 0.000 1.351 291 I CB -0.473 37.468 38.000 -0.098 0.000 1.410 291 I HN 0.235 8.481 8.210 0.060 0.000 0.505 292 V N 7.949 127.925 119.914 0.104 0.000 2.535 292 V HA -0.043 nan 4.120 nan 0.000 0.246 292 V C -0.297 175.830 176.094 0.054 0.000 1.045 292 V CA 1.314 63.665 62.300 0.084 0.000 1.058 292 V CB 0.411 32.297 31.823 0.105 0.000 0.689 292 V HN -0.043 8.227 8.190 0.133 0.000 0.461 293 G N -3.362 105.469 108.800 0.052 0.000 2.667 293 G HA2 0.082 nan 3.960 nan 0.000 0.294 293 G HA3 0.082 nan 3.960 nan 0.000 0.294 293 G C -3.159 171.763 174.900 0.037 0.000 1.467 293 G CA 0.226 45.353 45.100 0.044 0.000 0.852 293 G HN -0.846 7.481 8.290 0.062 0.000 0.521 294 V N 0.990 120.917 119.914 0.022 0.000 2.686 294 V HA 0.371 nan 4.120 nan 0.000 0.306 294 V C -2.360 173.744 176.094 0.017 0.000 1.065 294 V CA -3.147 59.157 62.300 0.006 0.000 0.894 294 V CB 2.174 33.968 31.823 -0.048 0.000 1.004 294 V HN 0.147 8.351 8.190 0.023 0.000 0.424 295 P HA 0.409 nan 4.420 nan 0.000 0.268 295 P C -0.529 176.703 177.300 -0.114 0.000 1.204 295 P CA -1.503 61.559 63.100 -0.063 0.000 0.768 295 P CB -0.541 31.107 31.700 -0.087 0.000 0.842 296 P HA -0.148 nan 4.420 nan 0.000 0.223 296 P C -0.860 176.382 177.300 -0.097 0.000 1.140 296 P CA 1.770 64.812 63.100 -0.097 0.000 0.783 296 P CB -0.280 31.382 31.700 -0.063 0.000 0.759 297 D N -4.514 115.809 120.400 -0.128 0.000 2.349 297 D HA -0.039 nan 4.640 nan 0.000 0.214 297 D C 0.207 176.473 176.300 -0.056 0.000 1.063 297 D CA -0.319 53.631 54.000 -0.083 0.000 0.847 297 D CB -0.108 40.639 40.800 -0.088 0.000 0.933 297 D HN 0.136 8.312 8.370 -0.177 0.087 0.513 298 S N 0.858 116.524 115.700 -0.057 0.000 2.558 298 S HA -0.157 nan 4.470 nan 0.000 0.288 298 S C -0.385 174.196 174.600 -0.033 0.000 1.318 298 S CA 1.252 59.428 58.200 -0.040 0.000 1.056 298 S CB 0.763 63.937 63.200 -0.043 0.000 0.853 298 S HN -0.528 7.680 8.310 -0.065 0.063 0.505 299 Q N 3.955 123.742 119.800 -0.023 0.000 2.386 299 Q HA 0.191 nan 4.340 nan 0.000 0.172 299 Q C -1.044 174.945 176.000 -0.018 0.000 1.009 299 Q CA -0.623 55.169 55.803 -0.018 0.000 1.039 299 Q CB 0.875 29.607 28.738 -0.010 0.000 1.544 299 Q HN 0.023 8.283 8.270 -0.018 0.000 0.515 300 N N 0.379 119.072 118.700 -0.012 0.000 2.525 300 N HA 0.050 nan 4.740 nan 0.000 0.271 300 N C -0.867 174.644 175.510 0.003 0.000 1.194 300 N CA 0.180 53.224 53.050 -0.009 0.000 0.964 300 N CB 0.435 38.919 38.487 -0.004 0.000 1.126 300 N HN 0.075 8.450 8.380 -0.008 0.000 0.452 301 L N -1.154 120.077 121.223 0.013 0.000 2.322 301 L HA 0.312 nan 4.340 nan 0.000 0.281 301 L C 0.197 177.097 176.870 0.049 0.000 1.014 301 L CA -0.576 54.286 54.840 0.037 0.000 0.815 301 L CB 1.022 43.117 42.059 0.060 0.000 1.247 301 L HN -0.268 7.966 8.230 0.006 0.000 0.421 302 S N 3.706 119.429 115.700 0.039 0.000 2.510 302 S HA 0.075 nan 4.470 nan 0.000 0.279 302 S C -0.872 173.751 174.600 0.039 0.000 1.284 302 S CA 1.049 59.268 58.200 0.032 0.000 1.059 302 S CB 0.429 63.640 63.200 0.018 0.000 0.901 302 S HN 0.118 8.448 8.310 0.032 0.000 0.491 303 M N 5.683 125.306 119.600 0.039 0.000 2.531 303 M HA 0.133 nan 4.480 nan 0.000 0.286 303 M C -2.443 173.857 176.300 -0.000 0.000 1.232 303 M CA -0.305 55.010 55.300 0.025 0.000 0.877 303 M CB 3.027 35.687 32.600 0.100 0.000 1.726 303 M HN 0.073 8.386 8.290 0.039 0.000 0.463 304 N N 4.068 122.748 118.700 -0.033 0.000 2.444 304 N HA 0.348 nan 4.740 nan 0.000 0.262 304 N C -0.677 174.808 175.510 -0.043 0.000 0.974 304 N CA -2.056 50.974 53.050 -0.032 0.000 0.933 304 N CB 1.746 40.209 38.487 -0.040 0.000 1.137 304 N HN 0.246 8.591 8.380 -0.058 0.000 0.498 305 P HA -0.307 nan 4.420 nan 0.000 0.219 305 P C 1.398 178.671 177.300 -0.046 0.000 1.149 305 P CA 2.212 65.297 63.100 -0.024 0.000 0.835 305 P CB 0.222 31.917 31.700 -0.008 0.000 0.778 306 M N -1.651 117.918 119.600 -0.051 0.000 2.143 306 M HA -0.410 nan 4.480 nan 0.000 0.258 306 M C 1.699 177.949 176.300 -0.084 0.000 1.071 306 M CA 2.917 58.181 55.300 -0.060 0.000 1.088 306 M CB -0.421 32.143 32.600 -0.059 0.000 1.360 306 M HN -0.659 7.792 8.290 -0.045 -0.188 0.404 307 L N -2.913 118.243 121.223 -0.111 0.000 2.079 307 L HA -0.364 nan 4.340 nan 0.000 0.210 307 L C 2.705 179.482 176.870 -0.156 0.000 1.081 307 L CA 2.947 57.693 54.840 -0.156 0.000 0.752 307 L CB -0.543 41.390 42.059 -0.211 0.000 0.896 307 L HN -0.301 7.846 8.230 -0.104 0.020 0.433 308 L N -2.576 118.573 121.223 -0.122 0.000 2.179 308 L HA -0.270 nan 4.340 nan 0.000 0.208 308 L C 2.263 179.093 176.870 -0.067 0.000 1.096 308 L CA 2.161 56.945 54.840 -0.093 0.000 0.779 308 L CB -0.419 41.613 42.059 -0.045 0.000 0.922 308 L HN -0.311 7.734 8.230 -0.103 0.123 0.443 309 L N -0.836 120.352 121.223 -0.059 0.000 2.079 309 L HA -0.368 nan 4.340 nan 0.000 0.210 309 L C 1.252 178.092 176.870 -0.050 0.000 1.081 309 L CA 2.698 57.510 54.840 -0.046 0.000 0.752 309 L CB -0.243 41.790 42.059 -0.043 0.000 0.896 309 L HN -0.681 7.382 8.230 -0.064 0.128 0.433 310 S N -1.522 114.137 115.700 -0.069 0.000 2.374 310 S HA -0.176 nan 4.470 nan 0.000 0.227 310 S C 0.772 175.333 174.600 -0.064 0.000 1.037 310 S CA 1.908 60.063 58.200 -0.074 0.000 1.024 310 S CB 0.395 63.532 63.200 -0.104 0.000 0.861 310 S HN -0.314 7.948 8.310 -0.081 0.000 0.456 311 G N -0.644 108.116 108.800 -0.067 0.000 2.598 311 G HA2 -0.173 nan 3.960 nan 0.000 0.221 311 G HA3 -0.173 nan 3.960 nan 0.000 0.221 311 G C -1.649 173.216 174.900 -0.058 0.000 1.019 311 G CA -0.549 44.524 45.100 -0.045 0.000 0.912 311 G HN -0.597 7.631 8.290 -0.080 0.013 0.574 312 R N -0.133 120.312 120.500 -0.092 0.000 2.615 312 R HA 0.407 nan 4.340 nan 0.000 0.270 312 R C -0.333 175.929 176.300 -0.063 0.000 1.081 312 R CA 0.342 56.373 56.100 -0.114 0.000 1.154 312 R CB 0.820 31.008 30.300 -0.187 0.000 1.063 312 R HN -0.598 7.612 8.270 -0.100 0.000 0.519 313 T N 3.354 117.877 114.554 -0.050 0.000 2.807 313 T HA 0.282 nan 4.350 nan 0.000 0.279 313 T C -2.223 172.523 174.700 0.078 0.000 0.993 313 T CA -0.264 61.851 62.100 0.024 0.000 0.970 313 T CB 1.707 70.599 68.868 0.040 0.000 0.950 313 T HN 0.337 8.526 8.240 -0.085 0.000 0.441 314 W N 5.879 127.149 121.300 -0.049 0.000 2.532 314 W HA 0.682 nan 4.660 nan 0.000 0.321 314 W C -1.610 174.884 176.519 -0.042 0.000 1.037 314 W CA -2.779 54.532 57.345 -0.056 0.000 1.220 314 W CB 1.642 31.067 29.460 -0.058 0.000 1.361 314 W HN 0.174 8.483 8.180 0.216 0.000 0.468 315 K N 5.363 125.911 120.400 0.247 0.000 2.427 315 K HA 0.444 nan 4.320 nan 0.000 0.252 315 K C -1.387 175.188 176.600 -0.042 0.000 0.931 315 K CA -1.003 55.319 56.287 0.058 0.000 0.793 315 K CB 4.134 36.682 32.500 0.080 0.000 1.211 315 K HN 0.512 9.022 8.250 0.434 0.000 0.426 316 G N 1.356 110.086 108.800 -0.117 0.000 2.685 316 G HA2 0.842 nan 3.960 nan 0.000 0.298 316 G HA3 0.842 nan 3.960 nan 0.000 0.298 316 G C -2.151 172.691 174.900 -0.097 0.000 1.277 316 G CA -1.184 43.837 45.100 -0.131 0.000 0.986 316 G HN 0.015 8.239 8.290 -0.111 0.000 0.487 317 A N -1.056 121.709 122.820 -0.092 0.000 2.549 317 A HA 0.267 nan 4.320 nan 0.000 0.291 317 A C -1.732 175.819 177.584 -0.056 0.000 1.034 317 A CA 0.424 52.407 52.037 -0.091 0.000 0.655 317 A CB 2.168 21.128 19.000 -0.068 0.000 1.299 317 A HN 0.031 8.134 8.150 -0.080 0.000 0.427 318 I N 0.710 121.261 120.570 -0.032 0.000 2.359 318 I HA 0.274 nan 4.170 nan 0.000 0.294 318 I C 0.244 176.503 176.117 0.236 0.000 0.987 318 I CA -1.719 59.642 61.300 0.102 0.000 1.225 318 I CB 0.680 38.735 38.000 0.092 0.000 1.366 318 I HN 0.575 8.750 8.210 -0.059 0.000 0.466 319 F N 7.338 127.366 119.950 0.130 0.000 3.074 319 F HA -0.388 nan 4.527 nan 0.000 0.287 319 F C 0.124 175.974 175.800 0.084 0.000 0.932 319 F CA 0.194 58.292 58.000 0.164 0.000 0.995 319 F CB -0.605 38.451 39.000 0.094 0.000 0.966 319 F HN 0.758 9.305 8.300 0.412 0.000 0.721 320 G N -2.486 106.213 108.800 -0.167 0.000 2.225 320 G HA2 -0.460 nan 3.960 nan 0.000 0.267 320 G HA3 -0.460 nan 3.960 nan 0.000 0.267 320 G C 0.311 174.842 174.900 -0.614 0.000 1.024 320 G CA 0.260 45.097 45.100 -0.437 0.000 0.784 320 G HN 0.309 8.557 8.290 -0.027 0.025 0.507 321 G N -2.764 105.863 108.800 -0.288 0.000 2.180 321 G HA2 -0.443 nan 3.960 nan 0.000 0.263 321 G HA3 -0.443 nan 3.960 nan 0.000 0.263 321 G C -0.094 174.726 174.900 -0.133 0.000 0.989 321 G CA 0.261 45.252 45.100 -0.182 0.000 0.692 321 G HN -0.514 7.653 8.290 -0.142 0.038 0.526 322 F N -0.342 119.537 119.950 -0.118 0.000 2.456 322 F HA -0.151 nan 4.527 nan 0.000 0.358 322 F C -0.202 175.665 175.800 0.112 0.000 1.095 322 F CA -0.473 57.474 58.000 -0.089 0.000 1.216 322 F CB 0.768 39.548 39.000 -0.366 0.000 1.125 322 F HN -0.670 7.318 8.300 -0.267 0.152 0.549 323 K N 4.779 125.359 120.400 0.301 0.000 2.383 323 K HA 0.073 nan 4.320 nan 0.000 0.286 323 K C 1.188 177.957 176.600 0.281 0.000 1.051 323 K CA 0.164 56.590 56.287 0.231 0.000 0.974 323 K CB 0.348 32.938 32.500 0.150 0.000 0.968 323 K HN 0.066 8.491 8.250 0.291 0.000 0.475 324 S N 7.224 123.095 115.700 0.284 0.000 2.353 324 S HA -0.364 nan 4.470 nan 0.000 0.222 324 S C 1.746 176.448 174.600 0.171 0.000 1.035 324 S CA 3.739 62.123 58.200 0.308 0.000 1.025 324 S CB -0.190 62.995 63.200 -0.024 0.000 0.902 324 S HN 0.798 9.224 8.310 0.194 0.000 0.440 325 K N 0.892 121.340 120.400 0.081 0.000 2.155 325 K HA -0.207 nan 4.320 nan 0.000 0.203 325 K C 1.399 178.034 176.600 0.057 0.000 1.052 325 K CA 2.517 58.834 56.287 0.050 0.000 0.948 325 K CB -0.105 32.408 32.500 0.021 0.000 0.728 325 K HN -0.606 7.793 8.250 0.065 -0.110 0.448 326 D N -1.944 118.498 120.400 0.069 0.000 2.117 326 D HA -0.043 nan 4.640 nan 0.000 0.198 326 D C 2.154 178.481 176.300 0.044 0.000 0.982 326 D CA 2.591 56.626 54.000 0.058 0.000 0.828 326 D CB 0.232 41.074 40.800 0.069 0.000 0.967 326 D HN -0.224 8.517 8.370 0.084 -0.321 0.464 327 S N -0.068 115.660 115.700 0.046 0.000 2.388 327 S HA -0.045 nan 4.470 nan 0.000 0.223 327 S C 2.146 176.671 174.600 -0.124 0.000 1.034 327 S CA 3.058 61.219 58.200 -0.066 0.000 0.963 327 S CB 0.415 63.544 63.200 -0.119 0.000 0.827 327 S HN -0.303 8.066 8.310 0.098 0.000 0.481 328 V N 2.466 122.369 119.914 -0.017 0.000 2.287 328 V HA -0.204 nan 4.120 nan 0.000 0.248 328 V C -1.175 174.933 176.094 0.023 0.000 1.053 328 V CA 6.390 68.705 62.300 0.026 0.000 1.027 328 V CB -2.769 29.135 31.823 0.134 0.000 0.646 328 V HN -0.341 7.888 8.190 0.066 0.000 0.447 329 P HA -0.281 nan 4.420 nan 0.000 0.216 329 P C 1.691 179.005 177.300 0.024 0.000 1.150 329 P CA 3.257 66.373 63.100 0.027 0.000 0.843 329 P CB -0.570 31.145 31.700 0.024 0.000 0.787 330 K N -2.708 117.697 120.400 0.008 0.000 2.167 330 K HA -0.153 nan 4.320 nan 0.000 0.203 330 K C 2.642 179.270 176.600 0.047 0.000 1.052 330 K CA 2.974 59.273 56.287 0.020 0.000 0.956 330 K CB -0.244 32.263 32.500 0.012 0.000 0.735 330 K HN -0.338 7.774 8.250 -0.008 0.134 0.451 331 L N -0.358 120.878 121.223 0.022 0.000 2.027 331 L HA -0.242 nan 4.340 nan 0.000 0.206 331 L C 2.159 179.167 176.870 0.230 0.000 1.074 331 L CA 2.728 57.655 54.840 0.145 0.000 0.745 331 L CB -1.427 40.653 42.059 0.036 0.000 0.898 331 L HN 0.099 8.298 8.230 -0.051 0.000 0.433 332 V N -0.206 119.784 119.914 0.128 0.000 2.287 332 V HA -0.510 nan 4.120 nan 0.000 0.248 332 V C 1.903 178.048 176.094 0.084 0.000 1.053 332 V CA 4.882 67.255 62.300 0.121 0.000 1.027 332 V CB -1.327 30.542 31.823 0.076 0.000 0.646 332 V HN 0.085 8.324 8.190 0.081 0.000 0.447 333 A N -2.192 120.654 122.820 0.044 0.000 1.978 333 A HA -0.385 nan 4.320 nan 0.000 0.220 333 A C 1.831 179.388 177.584 -0.046 0.000 1.170 333 A CA 3.681 55.719 52.037 0.001 0.000 0.636 333 A CB -1.001 18.005 19.000 0.010 0.000 0.810 333 A HN 0.028 8.208 8.150 0.049 0.000 0.448 334 D N -0.660 119.722 120.400 -0.029 0.000 2.149 334 D HA -0.187 nan 4.640 nan 0.000 0.201 334 D C 1.808 177.816 176.300 -0.487 0.000 0.972 334 D CA 2.959 56.881 54.000 -0.129 0.000 0.835 334 D CB -0.363 40.494 40.800 0.094 0.000 0.966 334 D HN -0.831 7.449 8.370 0.048 0.119 0.476 335 F N 1.675 121.152 119.950 -0.788 0.000 2.171 335 F HA -0.305 nan 4.527 nan 0.000 0.300 335 F C 2.064 177.600 175.800 -0.440 0.000 1.090 335 F CA 3.092 60.544 58.000 -0.914 0.000 1.293 335 F CB 0.222 38.913 39.000 -0.515 0.000 1.013 335 F HN 0.023 8.126 8.300 -0.200 0.077 0.486 336 M N 0.484 119.908 119.600 -0.293 0.000 2.132 336 M HA -0.277 nan 4.480 nan 0.000 0.263 336 M C 1.106 177.220 176.300 -0.310 0.000 1.065 336 M CA 1.890 57.019 55.300 -0.286 0.000 1.122 336 M CB -0.185 32.351 32.600 -0.107 0.000 1.365 336 M HN 0.268 8.258 8.290 -0.135 0.219 0.411 337 A N -3.245 119.424 122.820 -0.252 0.000 2.265 337 A HA -0.050 nan 4.320 nan 0.000 0.213 337 A C -0.664 176.778 177.584 -0.237 0.000 1.255 337 A CA -0.228 51.690 52.037 -0.198 0.000 0.862 337 A CB -0.456 18.471 19.000 -0.122 0.000 0.852 337 A HN -0.152 7.668 8.150 -0.225 0.195 0.484 338 K N -4.249 115.930 120.400 -0.369 0.000 3.016 338 K HA -0.424 nan 4.320 nan 0.000 0.262 338 K C 0.497 176.960 176.600 -0.228 0.000 1.043 338 K CA 1.216 57.294 56.287 -0.349 0.000 0.761 338 K CB -1.408 30.945 32.500 -0.244 0.000 1.230 338 K HN -0.399 7.356 8.250 -0.485 0.205 0.485 339 K N -2.870 117.372 120.400 -0.264 0.000 2.057 339 K HA -0.208 nan 4.320 nan 0.000 0.206 339 K C -0.551 176.071 176.600 0.037 0.000 1.050 339 K CA 2.101 58.335 56.287 -0.088 0.000 0.935 339 K CB 0.564 33.057 32.500 -0.011 0.000 0.715 339 K HN -0.039 7.941 8.250 -0.364 0.051 0.439 340 F N -7.485 112.524 119.950 0.097 0.000 2.626 340 F HA 0.247 nan 4.527 nan 0.000 0.311 340 F C -1.817 174.092 175.800 0.182 0.000 1.088 340 F CA -4.045 54.038 58.000 0.138 0.000 0.949 340 F CB 2.179 41.278 39.000 0.164 0.000 1.322 340 F HN -1.009 6.894 8.300 -0.661 0.000 0.461 341 A N -0.456 122.584 122.820 0.366 0.000 2.324 341 A HA 0.290 nan 4.320 nan 0.000 0.330 341 A C -1.177 176.545 177.584 0.229 0.000 1.165 341 A CA -1.226 51.015 52.037 0.340 0.000 0.813 341 A CB 1.184 20.295 19.000 0.185 0.000 1.197 341 A HN 0.142 8.505 8.150 0.355 0.000 0.484 342 L N 0.765 122.061 121.223 0.121 0.000 2.640 342 L HA 0.074 nan 4.340 nan 0.000 0.230 342 L C 0.608 177.444 176.870 -0.057 0.000 1.123 342 L CA 0.469 55.207 54.840 -0.170 0.000 0.900 342 L CB 0.525 42.245 42.059 -0.563 0.000 1.146 342 L HN 0.447 8.897 8.230 0.367 0.000 0.484 343 D N 0.767 121.188 120.400 0.035 0.000 2.144 343 D HA -0.116 nan 4.640 nan 0.000 0.200 343 D C 0.035 176.345 176.300 0.017 0.000 0.978 343 D CA 4.178 58.197 54.000 0.032 0.000 0.833 343 D CB -1.882 38.956 40.800 0.063 0.000 0.961 343 D HN 0.347 8.696 8.370 0.102 0.082 0.470 344 P HA -0.006 nan 4.420 nan 0.000 0.237 344 P C -0.019 177.283 177.300 0.005 0.000 1.178 344 P CA 1.381 64.493 63.100 0.020 0.000 0.766 344 P CB -0.210 31.515 31.700 0.041 0.000 0.876 345 L N -2.010 119.214 121.223 0.002 0.000 2.249 345 L HA -0.085 nan 4.340 nan 0.000 0.207 345 L C -0.669 176.178 176.870 -0.037 0.000 1.090 345 L CA 1.639 56.476 54.840 -0.005 0.000 0.802 345 L CB 0.550 42.619 42.059 0.016 0.000 0.947 345 L HN -0.422 7.756 8.230 0.001 0.053 0.453 346 I N -2.434 118.111 120.570 -0.042 0.000 2.347 346 I HA -0.274 nan 4.170 nan 0.000 0.294 346 I C -0.231 175.842 176.117 -0.073 0.000 1.090 346 I CA 1.127 62.397 61.300 -0.050 0.000 1.314 346 I CB -0.407 37.572 38.000 -0.034 0.000 1.423 346 I HN -0.875 7.209 8.210 -0.032 0.107 0.503 347 T N 7.994 122.463 114.554 -0.142 0.000 3.023 347 T HA 0.169 nan 4.350 nan 0.000 0.249 347 T C -0.084 174.435 174.700 -0.303 0.000 1.050 347 T CA 0.873 62.802 62.100 -0.285 0.000 1.088 347 T CB 1.072 69.696 68.868 -0.407 0.000 0.946 347 T HN 0.341 8.500 8.240 -0.134 0.000 0.480 348 H N -1.335 117.722 119.070 -0.022 0.000 2.851 348 H HA 0.369 nan 4.556 nan 0.000 0.372 348 H C -1.986 173.324 175.328 -0.030 0.000 1.158 348 H CA -1.600 54.432 56.048 -0.028 0.000 1.159 348 H CB 3.952 33.692 29.762 -0.036 0.000 1.757 348 H HN -0.261 7.994 8.280 -0.042 0.000 0.546 349 V N 4.402 124.380 119.914 0.107 0.000 2.569 349 V HA 0.638 nan 4.120 nan 0.000 0.301 349 V C -1.380 174.715 176.094 0.001 0.000 1.044 349 V CA -0.583 61.739 62.300 0.036 0.000 0.874 349 V CB 2.358 34.196 31.823 0.024 0.000 1.002 349 V HN 0.270 8.525 8.190 0.107 0.000 0.424 350 L N 5.355 126.559 121.223 -0.031 0.000 2.354 350 L HA 0.679 nan 4.340 nan 0.000 0.264 350 L C -2.014 174.809 176.870 -0.079 0.000 1.008 350 L CA -3.408 51.393 54.840 -0.065 0.000 0.819 350 L CB 3.540 45.543 42.059 -0.093 0.000 1.339 350 L HN 0.823 9.033 8.230 -0.032 0.000 0.420 351 P HA 0.025 nan 4.420 nan 0.000 0.266 351 P C 0.415 177.626 177.300 -0.148 0.000 1.193 351 P CA -0.030 63.015 63.100 -0.091 0.000 0.770 351 P CB 0.537 32.199 31.700 -0.063 0.000 0.836 352 F N 4.891 124.616 119.950 -0.374 0.000 2.126 352 F HA -0.488 nan 4.527 nan 0.000 0.299 352 F C 1.307 176.923 175.800 -0.306 0.000 1.096 352 F CA 3.809 61.513 58.000 -0.493 0.000 1.255 352 F CB 0.176 38.664 39.000 -0.854 0.000 0.997 352 F HN 0.759 8.992 8.300 -0.111 0.000 0.479 353 E N -2.527 117.457 120.200 -0.360 0.000 2.396 353 E HA -0.328 nan 4.350 nan 0.000 0.200 353 E C 0.845 177.246 176.600 -0.332 0.000 1.023 353 E CA 2.223 58.405 56.400 -0.363 0.000 0.857 353 E CB -0.865 28.749 29.700 -0.145 0.000 0.775 353 E HN 0.391 8.675 8.360 -0.126 0.000 0.525 354 K N -1.801 118.422 120.400 -0.294 0.000 2.577 354 K HA 0.122 nan 4.320 nan 0.000 0.210 354 K C 0.480 176.938 176.600 -0.236 0.000 1.048 354 K CA -1.197 54.957 56.287 -0.222 0.000 1.188 354 K CB -0.070 32.337 32.500 -0.155 0.000 0.910 354 K HN -0.413 7.494 8.250 -0.284 0.173 0.483 355 I N 1.425 121.755 120.570 -0.400 0.000 2.091 355 I HA -0.585 nan 4.170 nan 0.000 0.239 355 I C 0.193 176.252 176.117 -0.098 0.000 1.061 355 I CA 4.086 65.137 61.300 -0.415 0.000 1.317 355 I CB 0.098 37.549 38.000 -0.915 0.000 1.031 355 I HN -0.190 7.602 8.210 -0.565 0.079 0.401 356 N N -2.686 115.958 118.700 -0.093 0.000 2.247 356 N HA -0.388 nan 4.740 nan 0.000 0.189 356 N C 2.313 177.890 175.510 0.112 0.000 1.009 356 N CA 3.257 56.344 53.050 0.061 0.000 0.872 356 N CB -0.725 37.764 38.487 0.002 0.000 0.980 356 N HN 0.300 8.562 8.380 -0.195 0.000 0.436 357 E N -0.701 119.513 120.200 0.023 0.000 2.170 357 E HA -0.092 nan 4.350 nan 0.000 0.191 357 E C 2.157 178.760 176.600 0.005 0.000 0.981 357 E CA 2.116 58.516 56.400 -0.001 0.000 0.830 357 E CB -0.084 29.582 29.700 -0.057 0.000 0.775 357 E HN -0.166 7.994 8.360 -0.038 0.177 0.470 358 G N -0.440 108.369 108.800 0.015 0.000 2.471 358 G HA2 -0.185 nan 3.960 nan 0.000 0.219 358 G HA3 -0.185 nan 3.960 nan 0.000 0.219 358 G C 1.329 176.153 174.900 -0.127 0.000 1.125 358 G CA 1.762 46.834 45.100 -0.047 0.000 0.775 358 G HN 0.002 8.200 8.290 0.015 0.100 0.548 359 F N 1.657 121.590 119.950 -0.028 0.000 2.149 359 F HA -0.216 nan 4.527 nan 0.000 0.294 359 F C 1.408 177.217 175.800 0.015 0.000 1.095 359 F CA 3.740 61.754 58.000 0.024 0.000 1.276 359 F CB 0.113 39.161 39.000 0.081 0.000 1.023 359 F HN -0.581 7.803 8.300 0.364 0.135 0.480 360 D N 0.063 120.544 120.400 0.136 0.000 2.149 360 D HA -0.340 nan 4.640 nan 0.000 0.194 360 D C 2.660 178.973 176.300 0.023 0.000 1.001 360 D CA 3.810 57.849 54.000 0.065 0.000 0.849 360 D CB -0.580 40.243 40.800 0.040 0.000 0.939 360 D HN -0.509 7.970 8.370 0.182 0.000 0.449 361 L N -2.441 118.782 121.223 -0.000 0.000 2.046 361 L HA -0.296 nan 4.340 nan 0.000 0.208 361 L C 2.093 178.964 176.870 0.001 0.000 1.077 361 L CA 2.862 57.707 54.840 0.008 0.000 0.747 361 L CB -0.144 41.928 42.059 0.021 0.000 0.896 361 L HN -0.783 7.436 8.230 -0.005 0.008 0.432 362 L N -2.781 118.409 121.223 -0.054 0.000 2.056 362 L HA -0.267 nan 4.340 nan 0.000 0.207 362 L C 1.595 178.445 176.870 -0.032 0.000 1.078 362 L CA 2.650 57.440 54.840 -0.082 0.000 0.749 362 L CB -0.104 41.826 42.059 -0.215 0.000 0.901 362 L HN -0.882 7.217 8.230 -0.089 0.077 0.433 363 R N -2.916 117.582 120.500 -0.004 0.000 2.093 363 R HA -0.215 nan 4.340 nan 0.000 0.224 363 R C 2.356 178.671 176.300 0.025 0.000 1.101 363 R CA 2.772 58.889 56.100 0.029 0.000 0.979 363 R CB 0.249 30.586 30.300 0.063 0.000 0.877 363 R HN 0.320 8.499 8.270 -0.002 0.089 0.441 364 S N -3.233 112.480 115.700 0.020 0.000 2.605 364 S HA 0.116 nan 4.470 nan 0.000 0.217 364 S C 1.079 175.689 174.600 0.015 0.000 0.958 364 S CA 0.079 58.290 58.200 0.018 0.000 0.919 364 S CB 0.303 63.513 63.200 0.017 0.000 0.780 364 S HN -0.201 8.121 8.310 0.020 0.000 0.507 365 G N 1.681 110.488 108.800 0.012 0.000 2.249 365 G HA2 -0.478 nan 3.960 nan 0.000 0.269 365 G HA3 -0.478 nan 3.960 nan 0.000 0.269 365 G C -0.167 174.739 174.900 0.009 0.000 0.979 365 G CA 1.347 46.451 45.100 0.008 0.000 0.644 365 G HN -0.331 7.859 8.290 0.009 0.105 0.546 366 E N 2.410 122.622 120.200 0.020 0.000 1.941 366 E HA 0.237 nan 4.350 nan 0.000 0.275 366 E C -1.960 174.666 176.600 0.044 0.000 1.113 366 E CA -1.416 54.994 56.400 0.017 0.000 0.878 366 E CB -0.947 28.764 29.700 0.018 0.000 1.070 366 E HN -0.444 7.878 8.360 0.024 0.052 0.399 367 S N 4.026 119.723 115.700 -0.006 0.000 2.581 367 S HA 0.175 nan 4.470 nan 0.000 0.306 367 S C -1.012 173.546 174.600 -0.070 0.000 1.080 367 S CA -0.480 57.685 58.200 -0.058 0.000 0.925 367 S CB 0.809 64.049 63.200 0.067 0.000 1.128 367 S HN 0.401 8.658 8.310 -0.014 0.045 0.451 368 I N 3.631 124.132 120.570 -0.116 0.000 2.141 368 I HA 0.006 nan 4.170 nan 0.000 0.236 368 I C 0.275 176.356 176.117 -0.061 0.000 1.071 368 I CA 1.594 62.852 61.300 -0.070 0.000 1.345 368 I CB 0.239 38.198 38.000 -0.068 0.000 1.066 368 I HN 0.473 8.571 8.210 -0.187 0.000 0.406 369 R N -3.048 117.402 120.500 -0.083 0.000 2.538 369 R HA 0.280 nan 4.340 nan 0.000 0.292 369 R C -2.277 173.997 176.300 -0.043 0.000 1.008 369 R CA -1.876 54.192 56.100 -0.053 0.000 0.896 369 R CB 3.112 33.391 30.300 -0.036 0.000 1.187 369 R HN -0.586 7.607 8.270 -0.127 0.000 0.440 370 T N 6.193 120.738 114.554 -0.015 0.000 2.749 370 T HA 0.469 nan 4.350 nan 0.000 0.287 370 T C -1.310 173.389 174.700 -0.002 0.000 0.970 370 T CA 0.002 62.118 62.100 0.027 0.000 0.980 370 T CB 0.629 69.510 68.868 0.023 0.000 0.924 370 T HN 0.547 8.764 8.240 -0.038 0.000 0.456 371 I N 6.378 126.955 120.570 0.011 0.000 2.428 371 I HA 0.678 nan 4.170 nan 0.000 0.296 371 I C -2.014 174.100 176.117 -0.005 0.000 0.985 371 I CA -1.310 59.996 61.300 0.011 0.000 1.260 371 I CB 2.434 40.441 38.000 0.011 0.000 1.389 371 I HN 0.439 8.666 8.210 0.028 0.000 0.484 372 L N 7.292 128.509 121.223 -0.011 0.000 2.313 372 L HA 0.649 nan 4.340 nan 0.000 0.283 372 L C -1.499 175.303 176.870 -0.112 0.000 1.013 372 L CA -1.566 53.226 54.840 -0.079 0.000 0.816 372 L CB 2.510 44.518 42.059 -0.086 0.000 1.236 372 L HN 0.790 9.037 8.230 0.028 0.000 0.419 373 T N 1.359 115.834 114.554 -0.131 0.000 2.895 373 T HA 0.683 nan 4.350 nan 0.000 0.283 373 T C -0.531 174.043 174.700 -0.211 0.000 1.014 373 T CA -2.449 59.599 62.100 -0.087 0.000 1.037 373 T CB 1.645 70.515 68.868 0.004 0.000 1.006 373 T HN 0.443 8.619 8.240 -0.107 0.000 0.468 374 F N 0.000 119.959 119.950 0.016 0.000 2.286 374 F HA 0.000 nan 4.527 nan 0.000 0.279 374 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 374 F CB 0.000 38.931 39.000 -0.115 0.000 1.145 374 F HN 0.000 8.468 8.300 0.280 0.000 0.574