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 2w1t_1_A DATA FIRST_RESID 3 DATA SEQUENCE ATGIVRRIDD LGRVVIPKEI RRTLRIREGD PLEIFVDRDG DVILKKYSPI DATA SEQUENCE SELGDFAKEY ADALYDSLGH SVLICDRDVY IAVSGSSKKD YLNKSISEML DATA SEQUENCE ERTMDQRSSV LESDAKSVQL VNGIDEDMNS YTVGPIVANG DPIGAVVIFS DATA SEQUENCE KDQTMGEVEH KAVETAAGFL ARQME 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.584 177.584 0.000 0.000 1.274 3 A CA 0.000 52.037 52.037 0.000 0.000 0.836 3 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4 T N -0.235 114.319 114.554 0.001 0.000 3.023 4 T HA 0.318 4.668 4.350 0.001 0.000 0.266 4 T C 1.614 176.315 174.700 0.001 0.000 1.093 4 T CA 1.485 63.585 62.100 0.001 0.000 1.129 4 T CB -0.333 68.536 68.868 0.002 0.000 0.899 4 T HN 2.581 nan 8.240 nan 0.000 0.491 5 G N 1.584 110.385 108.800 0.002 0.000 2.356 5 G HA2 -0.218 3.742 3.960 0.001 0.000 0.296 5 G HA3 -0.218 3.742 3.960 0.001 0.000 0.296 5 G C -0.052 174.849 174.900 0.002 0.000 1.022 5 G CA 0.449 45.550 45.100 0.001 0.000 0.961 5 G HN 0.713 nan 8.290 nan 0.000 0.510 6 I N -0.019 120.552 120.570 0.002 0.000 2.336 6 I HA 0.388 4.558 4.170 0.001 0.000 0.292 6 I C 0.399 176.518 176.117 0.003 0.000 0.991 6 I CA -0.967 60.334 61.300 0.002 0.000 1.227 6 I CB 1.737 39.739 38.000 0.003 0.000 1.366 6 I HN -0.096 nan 8.210 nan 0.000 0.466 7 V N 6.995 126.910 119.914 0.002 0.000 2.459 7 V HA 0.576 4.696 4.120 0.001 0.000 0.295 7 V C 0.050 176.145 176.094 0.002 0.000 1.029 7 V CA -0.778 61.523 62.300 0.003 0.000 0.874 7 V CB 1.661 33.486 31.823 0.002 0.000 0.985 7 V HN 0.631 nan 8.190 nan 0.000 0.438 8 R N 3.020 123.521 120.500 0.003 0.000 2.807 8 R HA 0.623 4.963 4.340 0.001 0.000 0.276 8 R C -0.668 175.633 176.300 0.002 0.000 0.979 8 R CA -0.880 55.221 56.100 0.002 0.000 0.928 8 R CB 2.654 32.956 30.300 0.003 0.000 1.191 8 R HN 0.677 nan 8.270 nan 0.000 0.471 9 R N 0.954 121.455 120.500 0.001 0.000 2.536 9 R HA 0.452 4.792 4.340 0.001 0.000 0.279 9 R C 0.258 176.558 176.300 0.001 0.000 1.001 9 R CA -0.797 55.303 56.100 0.001 0.000 1.027 9 R CB 1.207 31.507 30.300 0.000 0.000 1.096 9 R HN 0.480 nan 8.270 nan 0.000 0.502 10 I N 2.406 122.976 120.570 0.000 0.000 2.428 10 I HA 0.026 4.197 4.170 0.001 0.000 0.289 10 I C -0.100 176.016 176.117 -0.001 0.000 1.019 10 I CA -0.361 60.939 61.300 -0.001 0.000 1.351 10 I CB 0.704 38.703 38.000 -0.001 0.000 1.412 10 I HN 0.676 nan 8.210 nan 0.000 0.513 11 D N 6.290 126.689 120.400 -0.002 0.000 2.466 11 D HA 0.092 4.732 4.640 0.001 0.000 0.262 11 D C -0.812 175.486 176.300 -0.003 0.000 1.177 11 D CA -0.559 53.440 54.000 -0.002 0.000 1.035 11 D CB 0.414 41.212 40.800 -0.002 0.000 1.105 11 D HN 0.491 nan 8.370 nan 0.000 0.551 12 D N -0.002 120.396 120.400 -0.003 0.000 2.487 12 D HA 0.020 4.660 4.640 0.001 0.000 0.243 12 D C 0.900 177.198 176.300 -0.004 0.000 1.154 12 D CA -0.114 53.884 54.000 -0.004 0.000 0.876 12 D CB 0.720 41.518 40.800 -0.003 0.000 1.161 12 D HN 0.647 nan 8.370 nan 0.000 0.478 13 L N 1.439 122.659 121.223 -0.005 0.000 3.016 13 L HA -0.168 4.172 4.340 0.001 0.000 0.451 13 L C 1.322 178.188 176.870 -0.008 0.000 0.759 13 L CA 0.159 54.995 54.840 -0.007 0.000 2.420 13 L CB -1.719 40.336 42.059 -0.006 0.000 1.202 13 L HN 0.791 nan 8.230 nan 0.000 0.573 14 G N 0.761 109.557 108.800 -0.007 0.000 2.179 14 G HA2 -0.321 3.639 3.960 0.001 0.000 0.257 14 G HA3 -0.321 3.639 3.960 0.001 0.000 0.257 14 G C 0.197 175.093 174.900 -0.007 0.000 1.010 14 G CA 0.762 45.858 45.100 -0.007 0.000 0.736 14 G HN 0.416 nan 8.290 nan 0.000 0.513 15 R N -0.456 120.041 120.500 -0.005 0.000 2.221 15 R HA 0.559 4.900 4.340 0.001 0.000 0.327 15 R C 0.074 176.372 176.300 -0.002 0.000 1.033 15 R CA -0.335 55.763 56.100 -0.004 0.000 0.887 15 R CB 1.969 32.267 30.300 -0.004 0.000 1.057 15 R HN 0.193 nan 8.270 nan 0.000 0.455 16 V N 4.849 124.762 119.914 -0.001 0.000 2.547 16 V HA 0.381 4.501 4.120 0.001 0.000 0.299 16 V C -0.599 175.497 176.094 0.002 0.000 1.040 16 V CA -0.806 61.495 62.300 0.001 0.000 0.913 16 V CB 2.027 33.852 31.823 0.003 0.000 0.992 16 V HN 0.533 nan 8.190 nan 0.000 0.449 17 V N 8.131 128.046 119.914 0.003 0.000 2.432 17 V HA 0.501 4.621 4.120 0.001 0.000 0.271 17 V C 0.065 176.162 176.094 0.005 0.000 1.046 17 V CA -0.208 62.093 62.300 0.003 0.000 0.945 17 V CB 0.969 32.794 31.823 0.002 0.000 0.992 17 V HN 0.746 nan 8.190 nan 0.000 0.471 18 I N 9.544 130.118 120.570 0.006 0.000 2.363 18 I HA 0.310 4.481 4.170 0.001 0.000 0.292 18 I C -1.930 174.190 176.117 0.006 0.000 1.075 18 I CA -1.722 59.583 61.300 0.008 0.000 1.333 18 I CB 1.075 39.081 38.000 0.011 0.000 1.415 18 I HN 0.526 nan 8.210 nan 0.000 0.502 19 P HA -0.022 nan 4.420 nan 0.000 0.265 19 P C 0.176 177.478 177.300 0.004 0.000 1.187 19 P CA 0.011 63.114 63.100 0.004 0.000 0.766 19 P CB 0.613 32.315 31.700 0.004 0.000 0.820 20 K N 1.856 122.258 120.400 0.003 0.000 2.152 20 K HA -0.192 4.128 4.320 0.001 0.000 0.206 20 K C 1.653 178.255 176.600 0.002 0.000 1.048 20 K CA 1.599 57.888 56.287 0.002 0.000 0.933 20 K CB -0.233 32.268 32.500 0.002 0.000 0.721 20 K HN 0.545 nan 8.250 nan 0.000 0.447 21 E N 0.551 120.752 120.200 0.002 0.000 2.021 21 E HA -0.236 4.114 4.350 0.001 0.000 0.200 21 E C 1.935 178.537 176.600 0.002 0.000 1.015 21 E CA 1.472 57.873 56.400 0.002 0.000 0.824 21 E CB -0.339 29.362 29.700 0.001 0.000 0.762 21 E HN 0.170 nan 8.360 nan 0.000 0.454 22 I N 1.181 121.753 120.570 0.004 0.000 2.113 22 I HA -0.301 3.870 4.170 0.001 0.000 0.242 22 I C 2.386 178.506 176.117 0.006 0.000 1.064 22 I CA 1.643 62.946 61.300 0.005 0.000 1.320 22 I CB -1.107 36.897 38.000 0.007 0.000 1.028 22 I HN 0.161 nan 8.210 nan 0.000 0.406 23 R N -0.097 120.406 120.500 0.005 0.000 2.241 23 R HA -0.110 4.230 4.340 0.001 0.000 0.224 23 R C 2.302 178.603 176.300 0.003 0.000 1.101 23 R CA 0.584 56.688 56.100 0.006 0.000 0.995 23 R CB -0.119 30.184 30.300 0.005 0.000 0.870 23 R HN 0.343 nan 8.270 nan 0.000 0.463 24 R N -0.144 120.357 120.500 0.001 0.000 2.074 24 R HA -0.019 4.321 4.340 0.001 0.000 0.218 24 R C 2.301 178.600 176.300 -0.002 0.000 1.137 24 R CA 1.509 57.609 56.100 -0.001 0.000 0.998 24 R CB -1.058 29.241 30.300 -0.001 0.000 0.895 24 R HN 0.164 nan 8.270 nan 0.000 0.442 25 T N -0.057 114.496 114.554 -0.001 0.000 2.996 25 T HA -0.032 4.318 4.350 0.001 0.000 0.271 25 T C 1.385 176.085 174.700 -0.001 0.000 1.126 25 T CA 0.940 63.039 62.100 -0.001 0.000 1.103 25 T CB -0.013 68.855 68.868 -0.000 0.000 0.870 25 T HN 0.139 nan 8.240 nan 0.000 0.528 26 L N 0.274 121.497 121.223 0.001 0.000 2.966 26 L HA 0.391 4.731 4.340 0.001 0.000 0.262 26 L C 0.731 177.601 176.870 0.001 0.000 1.165 26 L CA -0.388 54.454 54.840 0.003 0.000 0.978 26 L CB 0.095 42.159 42.059 0.009 0.000 1.337 26 L HN 0.312 nan 8.230 nan 0.000 0.563 27 R N 0.687 121.185 120.500 -0.002 0.000 3.225 27 R HA -0.194 4.147 4.340 0.001 0.000 0.245 27 R C -0.650 175.648 176.300 -0.003 0.000 0.928 27 R CA 0.574 56.670 56.100 -0.005 0.000 0.632 27 R CB -2.856 27.436 30.300 -0.012 0.000 1.038 27 R HN 0.369 nan 8.270 nan 0.000 0.461 28 I N 1.219 121.791 120.570 0.003 0.000 2.304 28 I HA 0.321 4.492 4.170 0.001 0.000 0.291 28 I C 0.733 176.853 176.117 0.005 0.000 1.018 28 I CA -0.668 60.636 61.300 0.007 0.000 1.260 28 I CB 0.873 38.881 38.000 0.014 0.000 1.390 28 I HN 0.220 nan 8.210 nan 0.000 0.475 29 R N 3.765 124.267 120.500 0.003 0.000 2.674 29 R HA 0.326 4.667 4.340 0.001 0.000 0.266 29 R C -0.047 176.256 176.300 0.005 0.000 1.016 29 R CA -0.944 55.157 56.100 0.002 0.000 1.062 29 R CB 1.307 31.605 30.300 -0.002 0.000 1.142 29 R HN 0.575 nan 8.270 nan 0.000 0.517 30 E N 0.487 120.690 120.200 0.004 0.000 2.652 30 E HA -0.084 4.266 4.350 0.001 0.000 0.255 30 E C 0.480 177.084 176.600 0.007 0.000 0.952 30 E CA 1.290 57.694 56.400 0.005 0.000 0.947 30 E CB 0.156 29.858 29.700 0.004 0.000 0.912 30 E HN 0.766 nan 8.360 nan 0.000 0.489 31 G N 4.144 112.950 108.800 0.009 0.000 2.258 31 G HA2 -0.244 3.717 3.960 0.001 0.000 0.233 31 G HA3 -0.244 3.717 3.960 0.001 0.000 0.233 31 G C -0.155 174.757 174.900 0.020 0.000 1.006 31 G CA 0.062 45.169 45.100 0.012 0.000 0.620 31 G HN 0.677 nan 8.290 nan 0.000 0.511 32 D N 3.043 123.455 120.400 0.020 0.000 2.525 32 D HA 0.419 5.059 4.640 0.001 0.000 0.235 32 D C -1.836 174.494 176.300 0.049 0.000 1.137 32 D CA -0.051 53.967 54.000 0.030 0.000 0.868 32 D CB 0.895 41.709 40.800 0.024 0.000 1.180 32 D HN 0.287 nan 8.370 nan 0.000 0.465 33 P HA 0.314 nan 4.420 nan 0.000 0.285 33 P C -0.693 176.687 177.300 0.134 0.000 1.259 33 P CA -0.425 62.746 63.100 0.119 0.000 0.794 33 P CB 0.750 32.599 31.700 0.248 0.000 0.940 34 L N 1.542 122.807 121.223 0.071 0.000 2.365 34 L HA 0.471 4.811 4.340 0.001 0.000 0.273 34 L C 0.561 177.429 176.870 -0.004 0.000 1.000 34 L CA -0.842 54.038 54.840 0.068 0.000 0.819 34 L CB 2.135 44.221 42.059 0.045 0.000 1.284 34 L HN 0.359 nan 8.230 nan 0.000 0.418 35 E N 3.314 123.523 120.200 0.014 0.000 2.283 35 E HA 0.399 4.750 4.350 0.001 0.000 0.278 35 E C -0.996 175.500 176.600 -0.174 0.000 1.027 35 E CA -0.693 55.611 56.400 -0.161 0.000 0.843 35 E CB 1.133 30.737 29.700 -0.160 0.000 1.062 35 E HN 0.347 nan 8.360 nan 0.000 0.401 36 I N 4.418 124.776 120.570 -0.354 0.000 2.392 36 I HA 0.357 4.527 4.170 0.001 0.000 0.295 36 I C -0.398 175.409 176.117 -0.516 0.000 0.985 36 I CA -0.457 60.692 61.300 -0.252 0.000 1.221 36 I CB 0.409 38.315 38.000 -0.156 0.000 1.366 36 I HN 0.480 nan 8.210 nan 0.000 0.467 37 F N 3.589 123.528 119.950 -0.018 0.000 2.588 37 F HA 0.576 5.103 4.527 0.001 0.000 0.314 37 F C -0.005 175.788 175.800 -0.012 0.000 1.069 37 F CA -1.073 56.918 58.000 -0.015 0.000 0.931 37 F CB 2.031 41.026 39.000 -0.010 0.000 1.260 37 F HN -0.003 nan 8.300 nan 0.000 0.465 38 V N 1.344 121.360 119.914 0.169 0.000 2.435 38 V HA 0.288 4.409 4.120 0.001 0.000 0.290 38 V C -0.636 175.518 176.094 0.100 0.000 1.030 38 V CA -0.555 61.805 62.300 0.100 0.000 0.881 38 V CB 1.555 33.409 31.823 0.052 0.000 0.983 38 V HN 0.620 nan 8.190 nan 0.000 0.445 39 D N 3.181 123.620 120.400 0.066 0.000 2.294 39 D HA 0.317 4.958 4.640 0.001 0.000 0.250 39 D C 1.303 177.619 176.300 0.026 0.000 1.058 39 D CA -0.598 53.425 54.000 0.038 0.000 0.950 39 D CB 1.229 42.041 40.800 0.020 0.000 1.158 39 D HN 0.318 nan 8.370 nan 0.000 0.453 40 R N 1.347 121.856 120.500 0.016 0.000 2.136 40 R HA -0.197 4.144 4.340 0.001 0.000 0.242 40 R C 1.277 177.583 176.300 0.010 0.000 1.131 40 R CA 1.244 57.351 56.100 0.011 0.000 0.937 40 R CB -0.796 29.507 30.300 0.005 0.000 0.863 40 R HN 0.574 nan 8.270 nan 0.000 0.435 41 D N -0.230 120.175 120.400 0.007 0.000 2.357 41 D HA -0.125 4.515 4.640 0.001 0.000 0.216 41 D C 1.106 177.412 176.300 0.009 0.000 0.973 41 D CA 1.580 55.584 54.000 0.006 0.000 0.912 41 D CB -0.120 40.682 40.800 0.003 0.000 0.900 41 D HN 0.567 nan 8.370 nan 0.000 0.501 42 G N 0.347 109.155 108.800 0.014 0.000 2.194 42 G HA2 -0.231 3.729 3.960 0.001 0.000 0.236 42 G HA3 -0.231 3.729 3.960 0.001 0.000 0.236 42 G C 0.045 174.956 174.900 0.019 0.000 0.987 42 G CA 0.156 45.265 45.100 0.015 0.000 0.635 42 G HN 0.332 nan 8.290 nan 0.000 0.520 43 D N 0.267 120.679 120.400 0.020 0.000 2.443 43 D HA 0.335 4.976 4.640 0.001 0.000 0.234 43 D C 0.847 177.170 176.300 0.038 0.000 1.172 43 D CA 0.376 54.391 54.000 0.024 0.000 0.878 43 D CB 1.257 42.070 40.800 0.021 0.000 1.204 43 D HN 0.230 nan 8.370 nan 0.000 0.453 44 V N 2.871 122.807 119.914 0.038 0.000 2.481 44 V HA 0.305 4.425 4.120 0.001 0.000 0.286 44 V C 0.306 176.442 176.094 0.070 0.000 1.042 44 V CA -0.710 61.622 62.300 0.053 0.000 0.928 44 V CB 1.445 33.289 31.823 0.035 0.000 0.986 44 V HN 0.299 nan 8.190 nan 0.000 0.462 45 I N 5.699 126.342 120.570 0.121 0.000 2.433 45 I HA 0.526 4.696 4.170 0.001 0.000 0.292 45 I C -0.483 175.748 176.117 0.190 0.000 1.001 45 I CA -0.467 60.920 61.300 0.145 0.000 1.119 45 I CB 1.696 39.796 38.000 0.168 0.000 1.289 45 I HN 0.392 nan 8.210 nan 0.000 0.438 46 L N 6.529 127.832 121.223 0.133 0.000 2.362 46 L HA 0.598 4.939 4.340 0.001 0.000 0.275 46 L C -0.373 176.577 176.870 0.134 0.000 0.998 46 L CA -0.693 54.223 54.840 0.126 0.000 0.820 46 L CB 1.880 43.980 42.059 0.069 0.000 1.270 46 L HN 0.612 nan 8.230 nan 0.000 0.415 47 K N 1.646 122.149 120.400 0.172 0.000 2.502 47 K HA 0.523 4.843 4.320 0.001 0.000 0.257 47 K C -1.281 175.407 176.600 0.147 0.000 0.938 47 K CA -1.141 55.235 56.287 0.148 0.000 0.819 47 K CB 2.198 34.800 32.500 0.168 0.000 1.333 47 K HN 0.263 nan 8.250 nan 0.000 0.434 48 K N 1.590 122.055 120.400 0.108 0.000 2.524 48 K HA -0.098 4.223 4.320 0.001 0.000 0.279 48 K C -0.834 175.868 176.600 0.169 0.000 0.993 48 K CA 0.239 56.589 56.287 0.105 0.000 1.030 48 K CB 0.076 32.608 32.500 0.054 0.000 0.891 48 K HN 0.532 nan 8.250 nan 0.000 0.488 49 Y N 1.536 121.852 120.300 0.027 0.000 2.353 49 Y HA 0.116 4.666 4.550 0.001 0.000 0.340 49 Y C -0.336 175.571 175.900 0.012 0.000 0.972 49 Y CA -0.620 57.494 58.100 0.024 0.000 1.157 49 Y CB 1.375 39.839 38.460 0.008 0.000 1.157 49 Y HN 0.442 nan 8.280 nan 0.000 0.495 50 S N 9.283 124.738 115.700 -0.408 0.000 2.475 50 S HA 0.359 4.829 4.470 0.001 0.000 0.249 50 S C -1.880 172.364 174.600 -0.593 0.000 1.298 50 S CA -1.732 56.220 58.200 -0.412 0.000 1.125 50 S CB 0.448 63.540 63.200 -0.180 0.000 1.054 50 S HN 0.629 nan 8.310 nan 0.000 0.484 51 P HA -0.198 nan 4.420 nan 0.000 0.216 51 P C 1.478 178.636 177.300 -0.237 0.000 1.167 51 P CA 1.199 63.991 63.100 -0.513 0.000 0.933 51 P CB 0.046 31.566 31.700 -0.300 0.000 0.793 52 I N -0.675 119.793 120.570 -0.170 0.000 2.423 52 I HA -0.180 3.990 4.170 0.001 0.000 0.254 52 I C 2.216 178.297 176.117 -0.061 0.000 1.151 52 I CA 2.247 63.499 61.300 -0.081 0.000 1.421 52 I CB -1.672 36.292 38.000 -0.060 0.000 1.079 52 I HN 0.128 nan 8.210 nan 0.000 0.431 53 S N 0.790 116.433 115.700 -0.094 0.000 2.427 53 S HA -0.081 4.389 4.470 0.001 0.000 0.224 53 S C 1.613 176.188 174.600 -0.041 0.000 1.047 53 S CA 0.374 58.543 58.200 -0.052 0.000 0.953 53 S CB -0.372 62.796 63.200 -0.053 0.000 0.824 53 S HN 0.633 nan 8.310 nan 0.000 0.502 54 E N 1.033 121.195 120.200 -0.063 0.000 2.482 54 E HA 0.011 4.361 4.350 0.001 0.000 0.196 54 E C 1.787 178.353 176.600 -0.056 0.000 1.047 54 E CA 0.235 56.614 56.400 -0.034 0.000 0.869 54 E CB -0.481 29.219 29.700 -0.000 0.000 0.836 54 E HN 0.418 nan 8.360 nan 0.000 0.520 55 L N 1.537 122.718 121.223 -0.069 0.000 2.263 55 L HA -0.136 4.205 4.340 0.001 0.000 0.216 55 L C 1.734 178.562 176.870 -0.070 0.000 1.111 55 L CA 1.955 56.740 54.840 -0.091 0.000 0.773 55 L CB -0.934 41.118 42.059 -0.011 0.000 0.906 55 L HN 0.440 nan 8.230 nan 0.000 0.439 56 G N -0.766 108.021 108.800 -0.021 0.000 4.217 56 G HA2 -0.499 3.461 3.960 0.001 0.000 0.366 56 G HA3 -0.499 3.461 3.960 0.001 0.000 0.366 56 G C 1.052 175.977 174.900 0.041 0.000 1.707 56 G CA 0.920 46.022 45.100 0.003 0.000 1.697 56 G HN 0.420 nan 8.290 nan 0.000 0.855 57 D N 0.184 120.601 120.400 0.029 0.000 2.398 57 D HA 0.315 4.955 4.640 0.001 0.000 0.210 57 D C 1.963 178.407 176.300 0.241 0.000 1.094 57 D CA -0.126 53.936 54.000 0.103 0.000 0.839 57 D CB -0.179 40.667 40.800 0.077 0.000 0.963 57 D HN 0.505 nan 8.370 nan 0.000 0.506 58 F N 1.827 121.835 119.950 0.096 0.000 2.069 58 F HA -0.253 4.275 4.527 0.001 0.000 0.298 58 F C 2.529 178.441 175.800 0.187 0.000 1.113 58 F CA 0.888 58.979 58.000 0.153 0.000 1.214 58 F CB 0.114 39.188 39.000 0.125 0.000 0.978 58 F HN 0.007 nan 8.300 nan 0.000 0.474 59 A N 0.344 123.373 122.820 0.348 0.000 1.873 59 A HA -0.331 3.989 4.320 0.001 0.000 0.218 59 A C 1.962 179.687 177.584 0.234 0.000 1.193 59 A CA 2.315 54.501 52.037 0.248 0.000 0.629 59 A CB -0.832 18.266 19.000 0.162 0.000 0.826 59 A HN 0.309 nan 8.150 nan 0.000 0.447 60 K N -0.013 120.501 120.400 0.189 0.000 2.001 60 K HA -0.207 4.113 4.320 0.001 0.000 0.214 60 K C 1.775 178.472 176.600 0.161 0.000 1.050 60 K CA 2.329 58.706 56.287 0.150 0.000 0.934 60 K CB -0.557 32.012 32.500 0.115 0.000 0.718 60 K HN 0.421 nan 8.250 nan 0.000 0.443 61 E N -0.723 119.587 120.200 0.183 0.000 2.097 61 E HA -0.183 4.167 4.350 0.001 0.000 0.196 61 E C 1.980 178.660 176.600 0.134 0.000 1.000 61 E CA 1.732 58.222 56.400 0.151 0.000 0.804 61 E CB -0.428 29.378 29.700 0.175 0.000 0.740 61 E HN 0.460 nan 8.360 nan 0.000 0.454 62 Y N 0.203 120.575 120.300 0.120 0.000 2.145 62 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 62 Y C 2.239 178.189 175.900 0.083 0.000 1.145 62 Y CA 1.517 59.670 58.100 0.089 0.000 1.148 62 Y CB -0.279 38.248 38.460 0.111 0.000 0.981 62 Y HN 0.094 nan 8.280 nan 0.000 0.507 63 A N -0.125 122.877 122.820 0.303 0.000 1.902 63 A HA -0.221 4.100 4.320 0.001 0.000 0.217 63 A C 1.906 179.587 177.584 0.161 0.000 1.181 63 A CA 2.035 54.203 52.037 0.218 0.000 0.623 63 A CB -0.803 18.292 19.000 0.157 0.000 0.818 63 A HN 0.489 nan 8.150 nan 0.000 0.443 64 D N 0.057 120.534 120.400 0.129 0.000 2.104 64 D HA -0.095 4.546 4.640 0.001 0.000 0.194 64 D C 2.297 178.659 176.300 0.103 0.000 0.994 64 D CA 1.673 55.748 54.000 0.125 0.000 0.830 64 D CB -0.473 40.381 40.800 0.090 0.000 0.959 64 D HN 0.409 nan 8.370 nan 0.000 0.452 65 A N 0.683 123.506 122.820 0.006 0.000 1.902 65 A HA -0.134 4.186 4.320 0.001 0.000 0.217 65 A C 2.444 179.994 177.584 -0.055 0.000 1.181 65 A CA 0.941 52.928 52.037 -0.083 0.000 0.623 65 A CB -0.852 18.003 19.000 -0.241 0.000 0.818 65 A HN 0.229 nan 8.150 nan 0.000 0.443 66 L N -1.998 119.232 121.223 0.011 0.000 2.127 66 L HA -0.208 4.132 4.340 0.001 0.000 0.211 66 L C 2.581 179.497 176.870 0.077 0.000 1.089 66 L CA 1.741 56.625 54.840 0.073 0.000 0.757 66 L CB -0.458 41.712 42.059 0.186 0.000 0.899 66 L HN 0.664 nan 8.230 nan 0.000 0.434 67 Y N 0.801 121.090 120.300 -0.019 0.000 2.206 67 Y HA -0.210 4.341 4.550 0.000 0.000 0.292 67 Y C 2.209 178.070 175.900 -0.066 0.000 1.123 67 Y CA 1.435 59.508 58.100 -0.045 0.000 1.142 67 Y CB -0.244 38.192 38.460 -0.040 0.000 1.006 67 Y HN 0.169 nan 8.280 nan 0.000 0.518 68 D N -0.566 119.693 120.400 -0.234 0.000 2.149 68 D HA -0.203 4.438 4.640 0.001 0.000 0.198 68 D C 2.390 178.528 176.300 -0.271 0.000 0.990 68 D CA 1.711 55.531 54.000 -0.301 0.000 0.839 68 D CB -0.463 40.260 40.800 -0.128 0.000 0.948 68 D HN 0.397 nan 8.370 nan 0.000 0.460 69 S N -0.832 114.757 115.700 -0.186 0.000 2.362 69 S HA 0.019 4.490 4.470 0.001 0.000 0.221 69 S C 1.871 176.372 174.600 -0.165 0.000 1.032 69 S CA 0.487 58.599 58.200 -0.147 0.000 0.973 69 S CB -0.026 63.115 63.200 -0.098 0.000 0.849 69 S HN 0.181 nan 8.310 nan 0.000 0.465 70 L N -0.140 120.983 121.223 -0.167 0.000 2.425 70 L HA 0.396 4.737 4.340 0.001 0.000 0.215 70 L C 1.885 178.503 176.870 -0.421 0.000 1.065 70 L CA 0.447 55.170 54.840 -0.196 0.000 0.842 70 L CB -0.403 41.647 42.059 -0.014 0.000 1.033 70 L HN 0.552 nan 8.230 nan 0.000 0.474 71 G N -0.120 108.430 108.800 -0.416 0.000 2.143 71 G HA2 -0.215 3.745 3.960 0.001 0.000 0.249 71 G HA3 -0.215 3.745 3.960 0.001 0.000 0.249 71 G C 0.145 174.899 174.900 -0.243 0.000 0.981 71 G CA -0.056 44.764 45.100 -0.466 0.000 0.665 71 G HN 0.376 nan 8.290 nan 0.000 0.528 72 H N 0.180 119.279 119.070 0.048 0.000 2.523 72 H HA 0.622 5.179 4.556 0.001 0.000 0.345 72 H C 0.509 175.806 175.328 -0.051 0.000 1.261 72 H CA 0.041 56.080 56.048 -0.016 0.000 1.343 72 H CB 1.161 30.886 29.762 -0.062 0.000 1.650 72 H HN 0.173 nan 8.280 nan 0.000 0.591 73 S N 0.537 116.071 115.700 -0.276 0.000 2.565 73 S HA 0.297 4.767 4.470 0.001 0.000 0.276 73 S C -0.010 174.314 174.600 -0.460 0.000 1.326 73 S CA -0.668 57.164 58.200 -0.613 0.000 1.045 73 S CB 0.626 62.972 63.200 -1.423 0.000 0.918 73 S HN 0.271 nan 8.310 nan 0.000 0.505 74 V N 4.221 124.003 119.914 -0.221 0.000 2.525 74 V HA 0.448 4.568 4.120 0.001 0.000 0.299 74 V C -0.610 175.492 176.094 0.013 0.000 1.034 74 V CA -0.583 61.707 62.300 -0.016 0.000 0.863 74 V CB 1.284 33.152 31.823 0.075 0.000 0.999 74 V HN 0.708 nan 8.190 nan 0.000 0.423 75 L N 5.650 126.921 121.223 0.081 0.000 2.346 75 L HA 0.694 5.034 4.340 0.001 0.000 0.274 75 L C -0.832 176.143 176.870 0.176 0.000 1.007 75 L CA -0.586 54.288 54.840 0.057 0.000 0.818 75 L CB 2.296 44.256 42.059 -0.165 0.000 1.284 75 L HN 0.465 nan 8.230 nan 0.000 0.424 76 I N 2.234 122.936 120.570 0.220 0.000 2.466 76 I HA 0.417 4.588 4.170 0.001 0.000 0.289 76 I C -0.413 175.835 176.117 0.219 0.000 1.026 76 I CA -0.595 60.821 61.300 0.193 0.000 1.078 76 I CB 2.000 40.079 38.000 0.132 0.000 1.249 76 I HN 0.682 nan 8.210 nan 0.000 0.429 77 C N 2.414 121.782 119.300 0.114 0.000 2.614 77 C HA 0.787 5.247 4.460 0.001 0.000 0.320 77 C C 0.140 175.093 174.990 -0.062 0.000 1.200 77 C CA -0.678 58.309 59.018 -0.051 0.000 1.700 77 C CB 1.413 28.945 27.740 -0.347 0.000 2.275 77 C HN 0.831 nan 8.230 nan 0.000 0.492 78 D N 1.214 121.562 120.400 -0.087 0.000 2.399 78 D HA 0.186 4.826 4.640 0.001 0.000 0.288 78 D C 1.050 177.285 176.300 -0.108 0.000 1.197 78 D CA -0.488 53.460 54.000 -0.087 0.000 1.081 78 D CB 0.222 40.970 40.800 -0.087 0.000 1.139 78 D HN 0.559 nan 8.370 nan 0.000 0.554 79 R N -0.686 119.758 120.500 -0.093 0.000 2.307 79 R HA 0.042 4.382 4.340 0.001 0.000 0.199 79 R C 0.018 176.259 176.300 -0.098 0.000 1.000 79 R CA 0.607 56.657 56.100 -0.085 0.000 1.023 79 R CB 0.031 30.295 30.300 -0.061 0.000 0.908 79 R HN 0.480 nan 8.270 nan 0.000 0.473 80 D N -0.951 119.381 120.400 -0.114 0.000 3.050 80 D HA 0.028 4.668 4.640 0.001 0.000 0.281 80 D C 0.813 177.017 176.300 -0.159 0.000 1.246 80 D CA 0.567 54.501 54.000 -0.110 0.000 1.073 80 D CB 0.403 41.162 40.800 -0.069 0.000 1.382 80 D HN -0.003 nan 8.370 nan 0.000 0.433 81 V N -1.562 118.254 119.914 -0.163 0.000 3.155 81 V HA 0.562 4.682 4.120 0.001 0.000 0.313 81 V C -1.099 174.844 176.094 -0.252 0.000 1.162 81 V CA -1.022 61.169 62.300 -0.182 0.000 1.048 81 V CB 1.188 32.985 31.823 -0.043 0.000 1.092 81 V HN -0.053 nan 8.190 nan 0.000 0.447 82 Y N 1.591 121.914 120.300 0.039 0.000 2.359 82 Y HA 0.508 5.059 4.550 0.000 0.000 0.334 82 Y C 1.239 177.168 175.900 0.048 0.000 1.058 82 Y CA 0.021 58.151 58.100 0.051 0.000 1.244 82 Y CB 1.052 39.565 38.460 0.089 0.000 1.187 82 Y HN 0.676 nan 8.280 nan 0.000 0.510 83 I N -0.319 120.353 120.570 0.171 0.000 4.070 83 I HA 0.637 4.808 4.170 0.001 0.000 0.328 83 I C 0.443 176.634 176.117 0.124 0.000 1.298 83 I CA -0.049 61.319 61.300 0.113 0.000 1.173 83 I CB 0.470 38.508 38.000 0.063 0.000 1.051 83 I HN 0.422 nan 8.210 nan 0.000 0.409 84 A N 0.931 123.844 122.820 0.155 0.000 2.517 84 A HA 0.795 5.116 4.320 0.001 0.000 0.297 84 A C -1.137 176.515 177.584 0.112 0.000 1.050 84 A CA -0.444 51.669 52.037 0.127 0.000 0.694 84 A CB 1.928 21.006 19.000 0.130 0.000 1.277 84 A HN -0.003 nan 8.150 nan 0.000 0.400 85 V N 1.184 121.141 119.914 0.072 0.000 2.686 85 V HA 0.781 4.902 4.120 0.001 0.000 0.306 85 V C -0.225 175.853 176.094 -0.027 0.000 1.065 85 V CA -0.498 61.814 62.300 0.020 0.000 0.894 85 V CB 1.990 33.847 31.823 0.056 0.000 1.004 85 V HN 0.973 nan 8.190 nan 0.000 0.424 86 S N 1.703 117.345 115.700 -0.096 0.000 2.546 86 S HA 0.870 5.340 4.470 0.001 0.000 0.274 86 S C 0.709 175.046 174.600 -0.439 0.000 1.121 86 S CA 0.176 58.242 58.200 -0.223 0.000 0.887 86 S CB 1.854 64.991 63.200 -0.106 0.000 1.094 86 S HN 1.719 nan 8.310 nan 0.000 0.474 87 G N 2.177 110.452 108.800 -0.875 0.000 5.045 87 G HA2 -0.295 3.665 3.960 0.001 0.000 0.229 87 G HA3 -0.295 3.665 3.960 0.001 0.000 0.229 87 G C 0.531 175.196 174.900 -0.393 0.000 1.440 87 G CA 0.369 44.921 45.100 -0.914 0.000 0.936 87 G HN 0.841 nan 8.290 nan 0.000 0.690 88 S N 0.091 115.641 115.700 -0.251 0.000 2.640 88 S HA 0.561 5.031 4.470 0.001 0.000 0.262 88 S C 0.645 175.260 174.600 0.025 0.000 1.232 88 S CA 0.616 58.797 58.200 -0.032 0.000 0.988 88 S CB 1.350 64.626 63.200 0.128 0.000 1.034 88 S HN 1.415 nan 8.310 nan 0.000 0.569 89 S N -0.147 115.636 115.700 0.140 0.000 2.499 89 S HA 0.241 4.712 4.470 0.001 0.000 0.279 89 S C 0.872 175.550 174.600 0.130 0.000 1.219 89 S CA -0.634 57.618 58.200 0.086 0.000 1.062 89 S CB 0.454 63.685 63.200 0.051 0.000 0.978 89 S HN 0.579 nan 8.310 nan 0.000 0.489 90 K N 3.277 123.721 120.400 0.073 0.000 2.097 90 K HA -0.157 4.164 4.320 0.001 0.000 0.206 90 K C 1.965 178.601 176.600 0.060 0.000 1.049 90 K CA 1.818 58.154 56.287 0.083 0.000 0.933 90 K CB -0.183 32.347 32.500 0.051 0.000 0.717 90 K HN 0.814 nan 8.250 nan 0.000 0.442 91 K N 0.759 121.169 120.400 0.018 0.000 2.211 91 K HA -0.139 4.182 4.320 0.001 0.000 0.204 91 K C 1.198 177.753 176.600 -0.075 0.000 1.047 91 K CA 1.803 58.080 56.287 -0.017 0.000 0.935 91 K CB 0.025 32.510 32.500 -0.024 0.000 0.728 91 K HN -0.010 nan 8.250 nan 0.000 0.452 92 D N -0.508 119.807 120.400 -0.140 0.000 2.213 92 D HA -0.042 4.599 4.640 0.001 0.000 0.205 92 D C 1.043 176.978 176.300 -0.608 0.000 0.961 92 D CA 1.090 54.828 54.000 -0.436 0.000 0.853 92 D CB 0.133 40.551 40.800 -0.637 0.000 0.967 92 D HN 0.375 nan 8.370 nan 0.000 0.496 93 Y N -0.551 119.737 120.300 -0.020 0.000 2.652 93 Y HA 0.220 4.771 4.550 0.001 0.000 0.274 93 Y C 0.508 176.457 175.900 0.081 0.000 1.148 93 Y CA -0.762 57.317 58.100 -0.035 0.000 1.219 93 Y CB 0.062 38.402 38.460 -0.199 0.000 1.337 93 Y HN -0.192 nan 8.280 nan 0.000 0.490 94 L N 2.730 124.078 121.223 0.208 0.000 2.578 94 L HA -0.047 4.293 4.340 0.001 0.000 0.279 94 L C 0.511 177.466 176.870 0.142 0.000 1.227 94 L CA 0.854 55.798 54.840 0.173 0.000 0.900 94 L CB -0.598 41.527 42.059 0.111 0.000 1.144 94 L HN 0.503 nan 8.230 nan 0.000 0.496 95 N N 0.971 119.758 118.700 0.145 0.000 2.753 95 N HA -0.231 4.510 4.740 0.001 0.000 0.251 95 N C -0.788 174.774 175.510 0.088 0.000 1.097 95 N CA 0.982 54.087 53.050 0.091 0.000 0.786 95 N CB -0.634 37.886 38.487 0.056 0.000 1.137 95 N HN 0.596 nan 8.380 nan 0.000 0.566 96 K N 0.594 121.087 120.400 0.156 0.000 2.110 96 K HA 0.395 4.715 4.320 0.001 0.000 0.263 96 K C -0.065 176.602 176.600 0.111 0.000 0.975 96 K CA -0.534 55.834 56.287 0.135 0.000 0.895 96 K CB 1.348 33.938 32.500 0.151 0.000 1.060 96 K HN -0.078 nan 8.250 nan 0.000 0.448 97 S N 2.747 118.473 115.700 0.043 0.000 2.525 97 S HA 0.059 4.529 4.470 0.001 0.000 0.285 97 S C 0.812 175.395 174.600 -0.028 0.000 1.283 97 S CA -0.581 57.606 58.200 -0.021 0.000 1.072 97 S CB -0.284 62.907 63.200 -0.015 0.000 0.867 97 S HN 0.483 nan 8.310 nan 0.000 0.492 98 I N 1.429 121.890 120.570 -0.180 0.000 2.993 98 I HA 0.206 4.376 4.170 0.001 0.000 0.286 98 I C 0.794 176.882 176.117 -0.048 0.000 1.215 98 I CA -0.705 60.475 61.300 -0.199 0.000 1.393 98 I CB 0.261 38.041 38.000 -0.366 0.000 1.371 98 I HN 0.573 nan 8.210 nan 0.000 0.602 99 S N 2.723 118.424 115.700 0.002 0.000 2.634 99 S HA 0.176 4.646 4.470 0.001 0.000 0.261 99 S C 0.698 175.284 174.600 -0.024 0.000 1.271 99 S CA -0.347 57.849 58.200 -0.006 0.000 0.985 99 S CB 1.336 64.531 63.200 -0.009 0.000 0.968 99 S HN 0.793 nan 8.310 nan 0.000 0.568 100 E N -0.098 120.090 120.200 -0.020 0.000 2.106 100 E HA -0.130 4.221 4.350 0.001 0.000 0.192 100 E C 1.943 178.535 176.600 -0.013 0.000 0.984 100 E CA 0.834 57.223 56.400 -0.017 0.000 0.806 100 E CB -0.207 29.486 29.700 -0.012 0.000 0.750 100 E HN 0.637 nan 8.360 nan 0.000 0.458 101 M N 1.067 120.658 119.600 -0.014 0.000 2.106 101 M HA -0.203 4.278 4.480 0.001 0.000 0.259 101 M C 1.998 178.299 176.300 0.001 0.000 1.068 101 M CA 1.423 56.720 55.300 -0.004 0.000 1.100 101 M CB -0.312 32.277 32.600 -0.019 0.000 1.351 101 M HN 0.173 nan 8.290 nan 0.000 0.404 102 L N 0.493 121.707 121.223 -0.014 0.000 2.017 102 L HA -0.201 4.139 4.340 0.001 0.000 0.208 102 L C 2.278 179.139 176.870 -0.015 0.000 1.073 102 L CA 1.896 56.730 54.840 -0.010 0.000 0.745 102 L CB -1.300 40.742 42.059 -0.028 0.000 0.894 102 L HN 0.407 nan 8.230 nan 0.000 0.432 103 E N -0.374 119.809 120.200 -0.027 0.000 2.058 103 E HA -0.245 4.106 4.350 0.001 0.000 0.194 103 E C 2.108 178.702 176.600 -0.009 0.000 0.997 103 E CA 1.385 57.770 56.400 -0.025 0.000 0.801 103 E CB -0.095 29.588 29.700 -0.028 0.000 0.746 103 E HN 0.557 nan 8.360 nan 0.000 0.450 104 R N 0.442 120.941 120.500 -0.002 0.000 2.075 104 R HA -0.034 4.307 4.340 0.001 0.000 0.232 104 R C 2.293 178.601 176.300 0.015 0.000 1.126 104 R CA 1.491 57.595 56.100 0.006 0.000 0.963 104 R CB -1.003 29.303 30.300 0.009 0.000 0.858 104 R HN 0.046 nan 8.270 nan 0.000 0.435 105 T N 2.042 116.610 114.554 0.023 0.000 2.720 105 T HA -0.122 4.229 4.350 0.001 0.000 0.268 105 T C 2.002 176.719 174.700 0.028 0.000 1.037 105 T CA 1.779 63.900 62.100 0.036 0.000 1.144 105 T CB -0.159 68.745 68.868 0.059 0.000 0.864 105 T HN 0.191 nan 8.240 nan 0.000 0.444 106 M N 0.798 120.407 119.600 0.016 0.000 2.086 106 M HA -0.114 4.366 4.480 0.001 0.000 0.261 106 M C 2.137 178.441 176.300 0.007 0.000 1.067 106 M CA 1.483 56.788 55.300 0.008 0.000 1.116 106 M CB -0.418 32.177 32.600 -0.007 0.000 1.348 106 M HN 0.090 nan 8.290 nan 0.000 0.407 107 D N 0.127 120.529 120.400 0.004 0.000 2.104 107 D HA -0.196 4.444 4.640 0.001 0.000 0.194 107 D C 1.856 178.161 176.300 0.009 0.000 0.994 107 D CA 1.299 55.301 54.000 0.004 0.000 0.830 107 D CB -0.369 40.432 40.800 0.002 0.000 0.959 107 D HN 0.394 nan 8.370 nan 0.000 0.452 108 Q N -0.265 119.543 119.800 0.013 0.000 2.439 108 Q HA -0.070 4.271 4.340 0.001 0.000 0.211 108 Q C 0.623 176.634 176.000 0.019 0.000 0.978 108 Q CA 0.647 56.460 55.803 0.016 0.000 0.897 108 Q CB 0.118 28.868 28.738 0.020 0.000 0.956 108 Q HN 0.148 nan 8.270 nan 0.000 0.483 109 R N -1.963 118.548 120.500 0.019 0.000 4.021 109 R HA -0.194 4.146 4.340 0.001 0.000 0.448 109 R C -0.105 176.212 176.300 0.028 0.000 0.916 109 R CA 1.082 57.194 56.100 0.019 0.000 1.618 109 R CB -1.682 28.627 30.300 0.014 0.000 2.271 109 R HN 0.088 nan 8.270 nan 0.000 0.507 110 S N 0.343 116.063 115.700 0.033 0.000 2.541 110 S HA 0.442 4.913 4.470 0.001 0.000 0.283 110 S C 0.112 174.750 174.600 0.063 0.000 1.196 110 S CA -0.141 58.086 58.200 0.045 0.000 1.062 110 S CB 1.249 64.473 63.200 0.040 0.000 1.009 110 S HN 0.325 nan 8.310 nan 0.000 0.502 111 S N 2.804 118.562 115.700 0.097 0.000 2.576 111 S HA 0.532 5.002 4.470 0.001 0.000 0.276 111 S C 0.073 174.739 174.600 0.109 0.000 1.339 111 S CA -0.451 57.836 58.200 0.146 0.000 1.039 111 S CB 0.727 64.082 63.200 0.259 0.000 0.902 111 S HN 1.072 nan 8.310 nan 0.000 0.516 112 V N 0.616 120.538 119.914 0.012 0.000 3.001 112 V HA 0.900 5.020 4.120 0.001 0.000 0.314 112 V C -1.081 174.791 176.094 -0.369 0.000 1.099 112 V CA -1.169 61.051 62.300 -0.132 0.000 0.989 112 V CB 1.581 33.369 31.823 -0.059 0.000 1.040 112 V HN 1.002 nan 8.190 nan 0.000 0.434 113 L N 2.506 123.453 121.223 -0.459 0.000 2.504 113 L HA 0.664 5.004 4.340 0.001 0.000 0.265 113 L C -0.694 175.928 176.870 -0.414 0.000 0.975 113 L CA 0.004 54.540 54.840 -0.507 0.000 0.864 113 L CB 1.695 43.388 42.059 -0.611 0.000 1.212 113 L HN 0.824 nan 8.230 nan 0.000 0.416 114 E N 2.917 122.768 120.200 -0.582 0.000 2.055 114 E HA 0.312 4.662 4.350 0.001 0.000 0.274 114 E C 0.322 176.710 176.600 -0.354 0.000 0.949 114 E CA -0.002 56.100 56.400 -0.497 0.000 0.775 114 E CB 1.449 30.715 29.700 -0.722 0.000 1.097 114 E HN 0.693 nan 8.360 nan 0.000 0.404 115 S N 1.292 116.870 115.700 -0.203 0.000 2.575 115 S HA 0.085 4.555 4.470 0.001 0.000 0.215 115 S C 0.447 175.003 174.600 -0.073 0.000 0.966 115 S CA -0.190 57.936 58.200 -0.124 0.000 0.911 115 S CB 0.463 63.608 63.200 -0.091 0.000 0.780 115 S HN 0.436 nan 8.310 nan 0.000 0.514 116 D N -0.282 120.074 120.400 -0.073 0.000 2.643 116 D HA 0.584 5.224 4.640 0.001 0.000 0.283 116 D C -1.541 174.750 176.300 -0.016 0.000 1.242 116 D CA 0.132 54.115 54.000 -0.029 0.000 0.863 116 D CB 1.457 42.244 40.800 -0.023 0.000 1.382 116 D HN 0.456 nan 8.370 nan 0.000 0.444 117 A N 1.106 123.933 122.820 0.011 0.000 2.050 117 A HA 0.034 4.354 4.320 0.001 0.000 0.273 117 A C -0.300 177.323 177.584 0.064 0.000 1.260 117 A CA 0.725 52.779 52.037 0.030 0.000 0.657 117 A CB -1.605 17.409 19.000 0.023 0.000 1.412 117 A HN 0.619 nan 8.150 nan 0.000 0.281 118 K N 1.338 121.772 120.400 0.056 0.000 2.179 118 K HA 0.717 5.038 4.320 0.001 0.000 0.238 118 K C 0.819 177.449 176.600 0.051 0.000 1.033 118 K CA 0.327 56.653 56.287 0.065 0.000 0.926 118 K CB 0.902 33.433 32.500 0.050 0.000 1.151 118 K HN 2.018 nan 8.250 nan 0.000 0.492 119 S N 0.107 115.829 115.700 0.037 0.000 4.152 119 S HA -0.100 4.371 4.470 0.001 0.000 0.363 119 S C -0.845 173.755 174.600 -0.001 0.000 0.986 119 S CA 0.242 58.451 58.200 0.015 0.000 1.019 119 S CB -1.263 61.946 63.200 0.016 0.000 0.816 119 S HN 0.424 nan 8.310 nan 0.000 0.511 120 V N 1.957 121.854 119.914 -0.029 0.000 2.966 120 V HA 0.652 4.772 4.120 0.001 0.000 0.317 120 V C 0.142 176.165 176.094 -0.119 0.000 1.070 120 V CA -0.285 61.960 62.300 -0.091 0.000 1.008 120 V CB 1.938 33.633 31.823 -0.213 0.000 1.070 120 V HN 0.621 nan 8.190 nan 0.000 0.457 121 Q N 3.671 123.393 119.800 -0.129 0.000 2.333 121 Q HA 0.434 4.775 4.340 0.001 0.000 0.265 121 Q C 0.006 175.928 176.000 -0.131 0.000 0.989 121 Q CA -0.402 55.340 55.803 -0.102 0.000 0.842 121 Q CB 2.117 30.823 28.738 -0.053 0.000 1.262 121 Q HN 0.666 nan 8.270 nan 0.000 0.451 122 L N 1.014 122.168 121.223 -0.114 0.000 2.362 122 L HA 0.216 4.556 4.340 0.001 0.000 0.204 122 L C 0.400 177.384 176.870 0.189 0.000 1.060 122 L CA 0.356 55.161 54.840 -0.059 0.000 0.827 122 L CB 0.571 42.459 42.059 -0.286 0.000 1.027 122 L HN 0.290 nan 8.230 nan 0.000 0.474 123 V N 0.857 120.857 119.914 0.144 0.000 2.472 123 V HA 0.156 4.277 4.120 0.001 0.000 0.290 123 V C -0.122 176.010 176.094 0.063 0.000 1.037 123 V CA -0.805 61.600 62.300 0.175 0.000 0.908 123 V CB 1.500 33.389 31.823 0.111 0.000 0.985 123 V HN 0.231 nan 8.190 nan 0.000 0.454 124 N N 3.514 122.244 118.700 0.049 0.000 2.386 124 N HA 0.225 4.966 4.740 0.001 0.000 0.273 124 N C 1.064 176.574 175.510 -0.000 0.000 1.331 124 N CA 1.745 54.802 53.050 0.012 0.000 0.891 124 N CB 0.364 38.851 38.487 0.001 0.000 1.139 124 N HN 1.041 nan 8.380 nan 0.000 0.487 125 G N 3.014 111.810 108.800 -0.008 0.000 2.234 125 G HA2 -0.220 3.740 3.960 0.001 0.000 0.235 125 G HA3 -0.220 3.740 3.960 0.001 0.000 0.235 125 G C -0.100 174.789 174.900 -0.018 0.000 0.997 125 G CA 0.149 45.241 45.100 -0.013 0.000 0.623 125 G HN 0.532 nan 8.290 nan 0.000 0.514 126 I N 2.410 122.967 120.570 -0.022 0.000 2.315 126 I HA 0.404 4.574 4.170 0.001 0.000 0.291 126 I C -0.382 175.714 176.117 -0.034 0.000 1.006 126 I CA -1.411 59.870 61.300 -0.032 0.000 1.265 126 I CB 0.938 38.908 38.000 -0.051 0.000 1.387 126 I HN -0.012 nan 8.210 nan 0.000 0.475 127 D N 6.241 126.623 120.400 -0.030 0.000 2.255 127 D HA 0.379 5.020 4.640 0.001 0.000 0.249 127 D C -0.083 176.200 176.300 -0.029 0.000 1.078 127 D CA -0.040 53.943 54.000 -0.030 0.000 0.896 127 D CB 1.822 42.611 40.800 -0.018 0.000 1.194 127 D HN 0.483 nan 8.370 nan 0.000 0.429 128 E N 0.946 121.125 120.200 -0.035 0.000 2.272 128 E HA 0.168 4.518 4.350 0.001 0.000 0.269 128 E C -0.956 175.643 176.600 -0.002 0.000 0.877 128 E CA -0.822 55.566 56.400 -0.021 0.000 0.755 128 E CB 1.965 31.639 29.700 -0.042 0.000 1.192 128 E HN 0.287 nan 8.360 nan 0.000 0.422 129 D N 2.392 122.806 120.400 0.023 0.000 2.455 129 D HA 0.130 4.770 4.640 0.001 0.000 0.241 129 D C -0.389 175.949 176.300 0.063 0.000 1.138 129 D CA 0.704 54.729 54.000 0.041 0.000 0.877 129 D CB 0.758 41.587 40.800 0.048 0.000 1.187 129 D HN 0.139 nan 8.370 nan 0.000 0.451 130 M N 2.035 121.680 119.600 0.074 0.000 2.294 130 M HA 0.083 4.564 4.480 0.001 0.000 0.280 130 M C 0.183 176.552 176.300 0.114 0.000 1.085 130 M CA -0.432 54.937 55.300 0.114 0.000 0.969 130 M CB 1.854 34.517 32.600 0.105 0.000 1.770 130 M HN 0.304 nan 8.290 nan 0.000 0.485 131 N N 0.968 119.738 118.700 0.116 0.000 2.083 131 N HA 0.096 4.836 4.740 0.001 0.000 0.190 131 N C -0.461 175.096 175.510 0.078 0.000 1.047 131 N CA 1.084 54.182 53.050 0.080 0.000 0.845 131 N CB 0.311 38.837 38.487 0.065 0.000 1.025 131 N HN 0.727 nan 8.380 nan 0.000 0.428 132 S N -1.753 114.006 115.700 0.099 0.000 2.565 132 S HA 0.459 4.929 4.470 0.001 0.000 0.269 132 S C -1.344 173.351 174.600 0.158 0.000 1.153 132 S CA -0.986 57.245 58.200 0.051 0.000 0.835 132 S CB 1.355 64.523 63.200 -0.054 0.000 1.122 132 S HN 0.403 nan 8.310 nan 0.000 0.462 133 Y N -1.729 118.568 120.300 -0.006 0.000 2.655 133 Y HA 0.883 5.434 4.550 0.002 0.000 0.336 133 Y C -0.712 175.174 175.900 -0.024 0.000 1.154 133 Y CA -0.754 57.359 58.100 0.023 0.000 1.055 133 Y CB 1.359 39.853 38.460 0.057 0.000 1.295 133 Y HN 0.924 nan 8.280 nan 0.000 0.465 134 T N 1.137 115.760 114.554 0.114 0.000 2.933 134 T HA 0.698 5.048 4.350 0.001 0.000 0.305 134 T C -2.178 172.623 174.700 0.167 0.000 1.092 134 T CA -0.519 61.583 62.100 0.003 0.000 1.008 134 T CB 1.324 70.158 68.868 -0.057 0.000 1.102 134 T HN 0.788 nan 8.240 nan 0.000 0.469 135 V N 3.152 123.148 119.914 0.136 0.000 2.588 135 V HA 0.814 4.934 4.120 0.001 0.000 0.304 135 V C 0.631 176.799 176.094 0.125 0.000 1.042 135 V CA -0.779 61.617 62.300 0.159 0.000 0.877 135 V CB 1.848 33.780 31.823 0.181 0.000 0.996 135 V HN 1.106 nan 8.190 nan 0.000 0.425 136 G N 4.771 113.640 108.800 0.114 0.000 2.671 136 G HA2 0.637 4.598 3.960 0.001 0.000 0.318 136 G HA3 0.637 4.598 3.960 0.001 0.000 0.318 136 G C -2.996 171.940 174.900 0.060 0.000 1.250 136 G CA -1.576 43.579 45.100 0.092 0.000 1.028 136 G HN 0.492 nan 8.290 nan 0.000 0.501 137 P HA 0.126 nan 4.420 nan 0.000 0.268 137 P C 0.058 177.366 177.300 0.014 0.000 1.204 137 P CA -0.019 63.099 63.100 0.029 0.000 0.768 137 P CB 1.062 32.779 31.700 0.028 0.000 0.842 138 I N 3.515 124.085 120.570 0.000 0.000 2.269 138 I HA 0.114 4.285 4.170 0.001 0.000 0.293 138 I C -0.233 175.876 176.117 -0.013 0.000 1.106 138 I CA -0.473 60.819 61.300 -0.013 0.000 1.248 138 I CB 0.486 38.471 38.000 -0.026 0.000 1.444 138 I HN -0.022 nan 8.210 nan 0.000 0.497 139 V N 6.188 126.097 119.914 -0.008 0.000 2.311 139 V HA 0.527 4.648 4.120 0.001 0.000 0.275 139 V C 0.480 176.570 176.094 -0.006 0.000 1.022 139 V CA -0.502 61.795 62.300 -0.005 0.000 0.830 139 V CB 1.102 32.926 31.823 0.002 0.000 1.012 139 V HN 0.757 nan 8.190 nan 0.000 0.452 140 A N 4.444 127.259 122.820 -0.007 0.000 2.273 140 A HA 0.685 5.005 4.320 0.001 0.000 0.315 140 A C 0.570 178.156 177.584 0.004 0.000 1.256 140 A CA -0.502 51.532 52.037 -0.005 0.000 0.851 140 A CB 0.126 19.122 19.000 -0.008 0.000 1.172 140 A HN 0.869 nan 8.150 nan 0.000 0.508 141 N N 1.635 120.338 118.700 0.005 0.000 2.780 141 N HA -0.192 4.548 4.740 0.001 0.000 0.247 141 N C 0.944 176.458 175.510 0.007 0.000 1.076 141 N CA 1.807 54.861 53.050 0.008 0.000 0.688 141 N CB -1.328 37.167 38.487 0.012 0.000 0.957 141 N HN 2.082 nan 8.380 nan 0.000 0.551 142 G N -0.495 108.309 108.800 0.005 0.000 2.196 142 G HA2 -0.342 3.618 3.960 0.001 0.000 0.268 142 G HA3 -0.342 3.618 3.960 0.001 0.000 0.268 142 G C -0.254 174.648 174.900 0.005 0.000 0.975 142 G CA 0.925 46.028 45.100 0.005 0.000 0.648 142 G HN 0.725 nan 8.290 nan 0.000 0.538 143 D N 0.668 121.070 120.400 0.004 0.000 2.381 143 D HA 0.554 5.195 4.640 0.001 0.000 0.235 143 D C -2.467 173.832 176.300 -0.002 0.000 1.068 143 D CA -2.194 51.808 54.000 0.003 0.000 0.832 143 D CB 1.572 42.377 40.800 0.008 0.000 1.101 143 D HN 0.040 nan 8.370 nan 0.000 0.515 144 P HA 0.166 nan 4.420 nan 0.000 0.266 144 P C 0.286 177.574 177.300 -0.019 0.000 1.215 144 P CA 0.102 63.196 63.100 -0.010 0.000 0.763 144 P CB 0.317 32.013 31.700 -0.007 0.000 0.806 145 I N 0.781 121.335 120.570 -0.028 0.000 4.147 145 I HA 0.619 4.789 4.170 0.001 0.000 0.329 145 I C 0.525 176.609 176.117 -0.055 0.000 1.424 145 I CA -0.284 60.989 61.300 -0.046 0.000 1.127 145 I CB 0.549 38.517 38.000 -0.053 0.000 1.128 145 I HN 0.392 nan 8.210 nan 0.000 0.417 146 G N 1.016 109.790 108.800 -0.042 0.000 2.327 146 G HA2 0.650 4.611 3.960 0.001 0.000 0.291 146 G HA3 0.650 4.611 3.960 0.001 0.000 0.291 146 G C -2.066 172.822 174.900 -0.020 0.000 1.290 146 G CA -0.129 44.946 45.100 -0.041 0.000 0.857 146 G HN 0.635 nan 8.290 nan 0.000 0.520 147 A N -1.578 121.241 122.820 -0.003 0.000 2.608 147 A HA 0.821 5.142 4.320 0.001 0.000 0.292 147 A C -1.416 176.204 177.584 0.059 0.000 1.066 147 A CA -0.299 51.755 52.037 0.028 0.000 0.676 147 A CB 1.622 20.644 19.000 0.036 0.000 1.277 147 A HN 1.808 nan 8.150 nan 0.000 0.413 148 V N 0.996 120.951 119.914 0.068 0.000 2.459 148 V HA 0.623 4.743 4.120 0.001 0.000 0.295 148 V C -0.544 175.627 176.094 0.129 0.000 1.029 148 V CA -0.524 61.830 62.300 0.089 0.000 0.874 148 V CB 1.490 33.340 31.823 0.046 0.000 0.985 148 V HN 0.740 nan 8.190 nan 0.000 0.438 149 V N 6.144 126.154 119.914 0.161 0.000 2.483 149 V HA 0.543 4.664 4.120 0.001 0.000 0.297 149 V C -0.357 175.871 176.094 0.223 0.000 1.027 149 V CA -0.412 62.005 62.300 0.196 0.000 0.855 149 V CB 1.828 33.759 31.823 0.179 0.000 0.995 149 V HN 0.686 nan 8.190 nan 0.000 0.424 150 I N 6.148 126.852 120.570 0.224 0.000 2.378 150 I HA 0.669 4.839 4.170 0.001 0.000 0.291 150 I C -0.590 175.671 176.117 0.239 0.000 0.992 150 I CA -0.422 60.983 61.300 0.176 0.000 1.154 150 I CB 1.385 39.460 38.000 0.125 0.000 1.315 150 I HN 0.713 nan 8.210 nan 0.000 0.448 151 F N 3.041 122.997 119.950 0.010 0.000 2.643 151 F HA 0.813 5.340 4.527 0.000 0.000 0.314 151 F C -0.730 175.062 175.800 -0.012 0.000 1.096 151 F CA -0.957 57.045 58.000 0.003 0.000 0.953 151 F CB 1.932 40.934 39.000 0.004 0.000 1.345 151 F HN 0.282 nan 8.300 nan 0.000 0.468 152 S N 0.484 116.264 115.700 0.132 0.000 2.614 152 S HA 0.360 4.831 4.470 0.001 0.000 0.275 152 S C -0.336 174.358 174.600 0.157 0.000 1.161 152 S CA -0.850 57.390 58.200 0.067 0.000 0.969 152 S CB 1.435 64.619 63.200 -0.027 0.000 1.059 152 S HN 0.757 nan 8.310 nan 0.000 0.482 153 K N 2.198 122.690 120.400 0.153 0.000 2.458 153 K HA 0.116 4.436 4.320 0.001 0.000 0.194 153 K C -0.293 176.366 176.600 0.098 0.000 1.024 153 K CA 0.552 56.925 56.287 0.144 0.000 1.108 153 K CB 0.029 32.617 32.500 0.146 0.000 0.846 153 K HN 0.753 nan 8.250 nan 0.000 0.518 154 D N -1.912 118.542 120.400 0.089 0.000 2.601 154 D HA -0.005 4.636 4.640 0.001 0.000 0.350 154 D C -0.153 176.188 176.300 0.068 0.000 1.386 154 D CA -0.294 53.748 54.000 0.070 0.000 0.929 154 D CB 0.069 40.907 40.800 0.062 0.000 1.456 154 D HN -0.132 nan 8.370 nan 0.000 0.430 155 Q N 0.069 119.915 119.800 0.076 0.000 2.433 155 Q HA 0.622 4.962 4.340 0.001 0.000 0.279 155 Q C -0.909 175.103 176.000 0.020 0.000 1.105 155 Q CA -0.905 54.943 55.803 0.075 0.000 0.815 155 Q CB 2.351 31.193 28.738 0.173 0.000 1.403 155 Q HN 0.033 nan 8.270 nan 0.000 0.435 156 T N 1.675 116.236 114.554 0.012 0.000 2.882 156 T HA 0.421 4.771 4.350 0.001 0.000 0.287 156 T C 0.020 174.685 174.700 -0.057 0.000 0.992 156 T CA -0.630 61.456 62.100 -0.023 0.000 1.076 156 T CB 0.486 69.348 68.868 -0.010 0.000 0.961 156 T HN 0.287 nan 8.240 nan 0.000 0.490 157 M N 2.480 122.021 119.600 -0.098 0.000 2.274 157 M HA 0.552 5.032 4.480 0.001 0.000 0.344 157 M C 0.763 177.033 176.300 -0.049 0.000 1.161 157 M CA -0.347 54.890 55.300 -0.106 0.000 1.126 157 M CB 1.004 33.522 32.600 -0.138 0.000 1.522 157 M HN 0.874 nan 8.290 nan 0.000 0.461 158 G N 0.829 109.628 108.800 -0.003 0.000 3.086 158 G HA2 0.396 4.356 3.960 0.001 0.000 0.282 158 G HA3 0.396 4.356 3.960 0.001 0.000 0.282 158 G C 0.321 175.265 174.900 0.074 0.000 1.343 158 G CA -0.265 44.850 45.100 0.024 0.000 0.895 158 G HN 0.574 nan 8.290 nan 0.000 0.557 159 E N -0.533 119.713 120.200 0.078 0.000 2.097 159 E HA -0.150 4.201 4.350 0.001 0.000 0.196 159 E C 2.815 179.462 176.600 0.079 0.000 1.000 159 E CA 1.090 57.545 56.400 0.092 0.000 0.804 159 E CB -0.541 29.187 29.700 0.046 0.000 0.740 159 E HN 0.215 nan 8.360 nan 0.000 0.454 160 V N 1.210 121.162 119.914 0.063 0.000 2.231 160 V HA -0.306 3.815 4.120 0.001 0.000 0.250 160 V C 2.141 178.285 176.094 0.083 0.000 1.058 160 V CA 2.481 64.816 62.300 0.060 0.000 1.022 160 V CB -0.549 31.310 31.823 0.060 0.000 0.640 160 V HN 0.219 nan 8.190 nan 0.000 0.445 161 E N -1.194 119.068 120.200 0.103 0.000 2.158 161 E HA -0.139 4.211 4.350 0.001 0.000 0.191 161 E C 2.154 178.845 176.600 0.151 0.000 0.982 161 E CA 0.913 57.383 56.400 0.117 0.000 0.823 161 E CB -0.407 29.339 29.700 0.077 0.000 0.766 161 E HN 0.697 nan 8.360 nan 0.000 0.468 162 H N 1.451 120.531 119.070 0.016 0.000 2.319 162 H HA -0.049 4.507 4.556 0.000 0.000 0.299 162 H C 1.491 176.833 175.328 0.022 0.000 1.092 162 H CA 1.484 57.539 56.048 0.011 0.000 1.302 162 H CB 0.187 29.946 29.762 -0.006 0.000 1.373 162 H HN -0.126 nan 8.280 nan 0.000 0.497 163 K N 0.449 120.853 120.400 0.006 0.000 2.097 163 K HA -0.003 4.318 4.320 0.001 0.000 0.206 163 K C 2.332 178.942 176.600 0.016 0.000 1.049 163 K CA 1.031 57.283 56.287 -0.059 0.000 0.933 163 K CB -0.795 31.683 32.500 -0.038 0.000 0.717 163 K HN 0.390 nan 8.250 nan 0.000 0.442 164 A N 1.274 124.134 122.820 0.068 0.000 1.933 164 A HA -0.132 4.188 4.320 0.001 0.000 0.218 164 A C 2.377 180.028 177.584 0.112 0.000 1.175 164 A CA 1.982 54.077 52.037 0.096 0.000 0.628 164 A CB -0.748 18.320 19.000 0.114 0.000 0.814 164 A HN 0.155 nan 8.150 nan 0.000 0.444 165 V N -2.275 117.710 119.914 0.118 0.000 2.548 165 V HA -0.166 3.954 4.120 0.001 0.000 0.249 165 V C 1.876 178.011 176.094 0.068 0.000 1.055 165 V CA 1.948 64.313 62.300 0.107 0.000 1.065 165 V CB -0.982 30.926 31.823 0.142 0.000 0.681 165 V HN 0.576 nan 8.190 nan 0.000 0.462 166 E N 1.036 121.268 120.200 0.054 0.000 2.047 166 E HA -0.142 4.208 4.350 0.001 0.000 0.191 166 E C 2.353 178.963 176.600 0.016 0.000 0.987 166 E CA 1.897 58.305 56.400 0.013 0.000 0.799 166 E CB -0.466 29.202 29.700 -0.054 0.000 0.752 166 E HN 0.670 nan 8.360 nan 0.000 0.449 167 T N 1.301 115.873 114.554 0.029 0.000 2.684 167 T HA -0.171 4.179 4.350 0.001 0.000 0.267 167 T C 2.044 176.775 174.700 0.052 0.000 1.036 167 T CA 1.373 63.504 62.100 0.053 0.000 1.148 167 T CB -0.246 68.665 68.868 0.071 0.000 0.863 167 T HN 0.250 nan 8.240 nan 0.000 0.436 168 A N 1.526 124.344 122.820 -0.002 0.000 1.877 168 A HA 0.173 4.494 4.320 0.001 0.000 0.216 168 A C 2.683 180.143 177.584 -0.206 0.000 1.186 168 A CA 1.857 53.725 52.037 -0.281 0.000 0.620 168 A CB -1.219 17.596 19.000 -0.309 0.000 0.822 168 A HN 0.504 nan 8.150 nan 0.000 0.443 169 A N -0.515 122.255 122.820 -0.083 0.000 1.908 169 A HA 0.085 4.405 4.320 0.001 0.000 0.218 169 A C 2.406 179.971 177.584 -0.031 0.000 1.181 169 A CA 2.067 54.075 52.037 -0.050 0.000 0.627 169 A CB -1.390 17.606 19.000 -0.006 0.000 0.818 169 A HN 0.736 nan 8.150 nan 0.000 0.445 170 G N -1.345 107.457 108.800 0.004 0.000 2.404 170 G HA2 -0.175 3.786 3.960 0.001 0.000 0.215 170 G HA3 -0.175 3.786 3.960 0.001 0.000 0.215 170 G C 1.449 176.380 174.900 0.052 0.000 1.174 170 G CA 1.111 46.227 45.100 0.027 0.000 0.780 170 G HN 0.457 nan 8.290 nan 0.000 0.537 171 F N 1.462 121.364 119.950 -0.080 0.000 2.069 171 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 171 F C 2.508 178.250 175.800 -0.097 0.000 1.113 171 F CA 1.259 59.211 58.000 -0.080 0.000 1.214 171 F CB -0.489 38.470 39.000 -0.070 0.000 0.978 171 F HN 0.039 nan 8.300 nan 0.000 0.474 172 L N -0.075 121.006 121.223 -0.235 0.000 2.012 172 L HA -0.242 4.099 4.340 0.001 0.000 0.210 172 L C 2.817 179.585 176.870 -0.170 0.000 1.073 172 L CA 1.261 55.944 54.840 -0.261 0.000 0.748 172 L CB -1.395 40.571 42.059 -0.155 0.000 0.891 172 L HN 0.280 nan 8.230 nan 0.000 0.431 173 A N 0.290 123.045 122.820 -0.108 0.000 1.873 173 A HA -0.278 4.042 4.320 0.001 0.000 0.218 173 A C 2.372 179.912 177.584 -0.074 0.000 1.193 173 A CA 2.033 54.031 52.037 -0.067 0.000 0.629 173 A CB -0.659 18.319 19.000 -0.037 0.000 0.826 173 A HN 0.328 nan 8.150 nan 0.000 0.447 174 R N -0.912 119.531 120.500 -0.095 0.000 2.117 174 R HA -0.179 4.162 4.340 0.001 0.000 0.243 174 R C 2.409 178.651 176.300 -0.097 0.000 1.143 174 R CA 1.557 57.608 56.100 -0.082 0.000 0.968 174 R CB -0.295 29.961 30.300 -0.073 0.000 0.863 174 R HN 0.582 nan 8.270 nan 0.000 0.444 175 Q N -0.242 119.456 119.800 -0.170 0.000 2.135 175 Q HA -0.107 4.234 4.340 0.001 0.000 0.204 175 Q C 1.003 176.998 176.000 -0.009 0.000 0.981 175 Q CA 1.081 56.841 55.803 -0.072 0.000 0.856 175 Q CB 0.004 28.747 28.738 0.008 0.000 0.902 175 Q HN 0.316 nan 8.270 nan 0.000 0.425 176 M N 1.315 120.904 119.600 -0.019 0.000 3.310 176 M HA 0.292 4.772 4.480 0.001 0.000 0.233 176 M C -0.424 175.884 176.300 0.013 0.000 1.267 176 M CA 0.230 55.534 55.300 0.006 0.000 1.301 176 M CB -0.402 32.194 32.600 -0.006 0.000 1.186 176 M HN 0.033 nan 8.290 nan 0.000 0.515 177 E N 0.000 120.206 120.200 0.010 0.000 2.725 177 E HA 0.000 4.350 4.350 0.001 0.000 0.291 177 E CA 0.000 56.407 56.400 0.012 0.000 0.976 177 E CB 0.000 29.702 29.700 0.003 0.000 0.812 177 E HN 0.000 nan 8.360 nan 0.000 0.440