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 1eej_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDAAIQQTLA KMGIKSSDIQ PAPVAGMKTV LTNSGVLYIT DDGKHIIQGP DATA SEQUENCE MYDVSGTAPV NVTNKMLLKQ LNALEKEMIV YKAPQEKHVI TVFTDITCGY DATA SEQUENCE CHKLHEQMAD YNALGITVRY LAFPRQGLDS DAEKEMKAIW cAKDKNKAFD DATA SEQUENCE DVMAGKSVAP AScDVDIADH YALGVQLGVS GTPAVVLSNG TLVPGYQPPK DATA SEQUENCE EMKEFLDEHQ KMTSGK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 D N 0.171 120.573 120.400 0.004 0.000 2.133 2 D HA -0.081 4.562 4.640 0.005 0.000 0.195 2 D C 1.991 178.291 176.300 0.000 0.000 0.997 2 D CA 2.784 56.785 54.000 0.001 0.000 0.840 2 D CB -0.552 40.248 40.800 -0.000 0.000 0.947 2 D HN 0.535 nan 8.370 nan 0.000 0.452 3 A N 0.881 123.702 122.820 0.001 0.000 1.883 3 A HA -0.099 4.224 4.320 0.005 0.000 0.217 3 A C 2.319 179.903 177.584 0.000 0.000 1.186 3 A CA 2.561 54.598 52.037 0.000 0.000 0.624 3 A CB -0.896 18.104 19.000 0.001 0.000 0.822 3 A HN 0.253 nan 8.150 nan 0.000 0.444 4 A N -0.144 122.678 122.820 0.002 0.000 1.877 4 A HA -0.079 4.244 4.320 0.005 0.000 0.216 4 A C 2.136 179.720 177.584 0.001 0.000 1.186 4 A CA 1.550 53.588 52.037 0.003 0.000 0.620 4 A CB -0.619 18.386 19.000 0.007 0.000 0.822 4 A HN 0.510 nan 8.150 nan 0.000 0.443 5 I N -0.607 119.964 120.570 0.002 0.000 2.226 5 I HA -0.303 3.870 4.170 0.005 0.000 0.245 5 I C 2.754 178.868 176.117 -0.005 0.000 1.100 5 I CA 1.467 62.767 61.300 -0.000 0.000 1.374 5 I CB -0.480 37.519 38.000 -0.001 0.000 1.057 5 I HN 0.452 nan 8.210 nan 0.000 0.413 6 Q N 0.281 120.078 119.800 -0.005 0.000 2.119 6 Q HA -0.231 4.112 4.340 0.005 0.000 0.201 6 Q C 2.224 178.220 176.000 -0.007 0.000 0.972 6 Q CA 1.268 57.067 55.803 -0.007 0.000 0.847 6 Q CB -0.092 28.643 28.738 -0.006 0.000 0.903 6 Q HN 0.588 nan 8.270 nan 0.000 0.433 7 Q N -0.475 119.322 119.800 -0.006 0.000 2.119 7 Q HA -0.099 4.244 4.340 0.005 0.000 0.201 7 Q C 1.999 177.994 176.000 -0.009 0.000 0.972 7 Q CA 1.428 57.227 55.803 -0.007 0.000 0.847 7 Q CB 0.099 28.833 28.738 -0.006 0.000 0.903 7 Q HN 0.299 nan 8.270 nan 0.000 0.433 8 T N 1.341 115.889 114.554 -0.010 0.000 2.777 8 T HA -0.066 4.288 4.350 0.005 0.000 0.266 8 T C 1.838 176.531 174.700 -0.012 0.000 1.040 8 T CA 0.780 62.872 62.100 -0.013 0.000 1.141 8 T CB -0.131 68.729 68.868 -0.014 0.000 0.868 8 T HN 0.169 nan 8.240 nan 0.000 0.444 9 L N 0.723 121.940 121.223 -0.010 0.000 2.083 9 L HA -0.079 4.264 4.340 0.005 0.000 0.209 9 L C 2.997 179.861 176.870 -0.009 0.000 1.083 9 L CA 1.113 55.947 54.840 -0.010 0.000 0.752 9 L CB -0.633 41.419 42.059 -0.012 0.000 0.899 9 L HN 0.240 nan 8.230 nan 0.000 0.433 10 A N 0.201 123.016 122.820 -0.008 0.000 1.933 10 A HA -0.207 4.116 4.320 0.005 0.000 0.218 10 A C 2.291 179.871 177.584 -0.007 0.000 1.175 10 A CA 1.509 53.541 52.037 -0.007 0.000 0.628 10 A CB -0.320 18.676 19.000 -0.006 0.000 0.814 10 A HN 0.316 nan 8.150 nan 0.000 0.444 11 K N -0.806 119.588 120.400 -0.009 0.000 2.211 11 K HA -0.058 4.266 4.320 0.005 0.000 0.204 11 K C 1.397 177.992 176.600 -0.008 0.000 1.047 11 K CA 1.562 57.843 56.287 -0.009 0.000 0.935 11 K CB -0.242 32.250 32.500 -0.013 0.000 0.728 11 K HN 0.545 nan 8.250 nan 0.000 0.452 12 M N -0.414 119.182 119.600 -0.008 0.000 2.431 12 M HA 0.142 4.625 4.480 0.005 0.000 0.237 12 M C 0.706 177.003 176.300 -0.005 0.000 1.130 12 M CA 0.261 55.557 55.300 -0.006 0.000 1.002 12 M CB 0.785 33.382 32.600 -0.006 0.000 1.524 12 M HN 0.323 nan 8.290 nan 0.000 0.482 13 G N 2.108 110.905 108.800 -0.005 0.000 2.168 13 G HA2 -0.257 3.706 3.960 0.005 0.000 0.257 13 G HA3 -0.257 3.706 3.960 0.005 0.000 0.257 13 G C 0.050 174.947 174.900 -0.004 0.000 0.997 13 G CA 0.090 45.187 45.100 -0.004 0.000 0.708 13 G HN 0.518 nan 8.290 nan 0.000 0.520 14 I N 0.422 120.988 120.570 -0.006 0.000 2.428 14 I HA 0.387 4.560 4.170 0.005 0.000 0.296 14 I C 0.655 176.767 176.117 -0.008 0.000 0.985 14 I CA -0.754 60.542 61.300 -0.007 0.000 1.260 14 I CB 1.455 39.450 38.000 -0.009 0.000 1.389 14 I HN 0.245 nan 8.210 nan 0.000 0.484 15 K N 3.872 124.267 120.400 -0.008 0.000 2.235 15 K HA 0.493 4.816 4.320 0.005 0.000 0.266 15 K C -0.549 176.044 176.600 -0.012 0.000 0.980 15 K CA -0.546 55.736 56.287 -0.008 0.000 0.849 15 K CB 1.901 34.398 32.500 -0.006 0.000 1.098 15 K HN 0.449 nan 8.250 nan 0.000 0.445 16 S N 1.505 117.197 115.700 -0.014 0.000 2.545 16 S HA 0.044 4.517 4.470 0.005 0.000 0.275 16 S C 0.676 175.267 174.600 -0.016 0.000 1.299 16 S CA -0.550 57.638 58.200 -0.019 0.000 1.048 16 S CB 1.242 64.430 63.200 -0.021 0.000 0.938 16 S HN 0.758 nan 8.310 nan 0.000 0.496 17 S N 2.456 118.144 115.700 -0.020 0.000 2.492 17 S HA 0.214 4.687 4.470 0.005 0.000 0.218 17 S C -0.385 174.205 174.600 -0.016 0.000 1.016 17 S CA 0.258 58.449 58.200 -0.015 0.000 0.916 17 S CB -0.116 63.076 63.200 -0.013 0.000 0.791 17 S HN 0.880 nan 8.310 nan 0.000 0.513 18 D N -0.362 120.023 120.400 -0.025 0.000 2.625 18 D HA 0.206 4.849 4.640 0.005 0.000 0.203 18 D C -1.528 174.750 176.300 -0.037 0.000 1.230 18 D CA -0.235 53.749 54.000 -0.025 0.000 0.784 18 D CB 0.383 41.170 40.800 -0.022 0.000 1.936 18 D HN 0.166 nan 8.370 nan 0.000 0.522 19 I N 3.707 124.259 120.570 -0.030 0.000 2.307 19 I HA 0.315 4.488 4.170 0.005 0.000 0.289 19 I C 0.099 176.200 176.117 -0.027 0.000 1.021 19 I CA -0.566 60.714 61.300 -0.034 0.000 1.224 19 I CB 1.164 39.151 38.000 -0.023 0.000 1.376 19 I HN 0.228 nan 8.210 nan 0.000 0.470 20 Q N 6.917 126.695 119.800 -0.036 0.000 2.378 20 Q HA 0.574 4.917 4.340 0.005 0.000 0.276 20 Q C -2.474 173.522 176.000 -0.008 0.000 1.083 20 Q CA -1.997 53.794 55.803 -0.020 0.000 0.856 20 Q CB 1.817 30.541 28.738 -0.023 0.000 1.383 20 Q HN 0.244 nan 8.270 nan 0.000 0.458 21 P HA 0.224 nan 4.420 nan 0.000 0.272 21 P C -1.368 175.962 177.300 0.050 0.000 1.240 21 P CA 0.016 63.132 63.100 0.026 0.000 0.791 21 P CB 0.594 32.308 31.700 0.023 0.000 0.978 22 A N 1.953 124.818 122.820 0.075 0.000 2.401 22 A HA 0.583 4.907 4.320 0.005 0.000 0.310 22 A C -2.034 175.598 177.584 0.080 0.000 1.075 22 A CA -1.294 50.820 52.037 0.128 0.000 0.746 22 A CB 0.704 19.830 19.000 0.210 0.000 1.277 22 A HN 0.424 nan 8.150 nan 0.000 0.425 23 P HA 0.077 nan 4.420 nan 0.000 0.247 23 P C -0.351 176.961 177.300 0.019 0.000 1.225 23 P CA 0.583 63.703 63.100 0.033 0.000 0.768 23 P CB -0.031 31.683 31.700 0.023 0.000 1.020 24 V N 0.757 120.686 119.914 0.026 0.000 2.409 24 V HA 0.521 4.644 4.120 0.005 0.000 0.291 24 V C 0.570 176.679 176.094 0.025 0.000 1.020 24 V CA -1.366 60.941 62.300 0.011 0.000 0.848 24 V CB 1.375 33.192 31.823 -0.011 0.000 0.990 24 V HN 0.102 nan 8.190 nan 0.000 0.430 25 A N 3.534 126.363 122.820 0.016 0.000 2.483 25 A HA 0.528 4.851 4.320 0.005 0.000 0.238 25 A C 1.499 179.096 177.584 0.021 0.000 1.070 25 A CA 0.786 52.834 52.037 0.018 0.000 0.770 25 A CB -0.236 18.771 19.000 0.011 0.000 1.008 25 A HN 2.280 nan 8.150 nan 0.000 0.497 26 G N 0.127 108.943 108.800 0.027 0.000 2.176 26 G HA2 -0.168 3.795 3.960 0.005 0.000 0.253 26 G HA3 -0.168 3.795 3.960 0.005 0.000 0.253 26 G C 0.043 174.970 174.900 0.046 0.000 0.979 26 G CA 0.949 46.067 45.100 0.031 0.000 0.641 26 G HN 2.045 nan 8.290 nan 0.000 0.530 27 M N -2.629 117.005 119.600 0.058 0.000 2.683 27 M HA 0.903 5.386 4.480 0.005 0.000 0.274 27 M C -1.419 174.935 176.300 0.089 0.000 1.272 27 M CA -1.245 54.105 55.300 0.083 0.000 0.833 27 M CB 1.811 34.481 32.600 0.117 0.000 1.708 27 M HN -0.157 nan 8.290 nan 0.000 0.463 28 K N 0.851 121.302 120.400 0.085 0.000 2.443 28 K HA 0.578 4.901 4.320 0.005 0.000 0.251 28 K C -1.261 175.332 176.600 -0.011 0.000 0.972 28 K CA -0.704 55.610 56.287 0.046 0.000 0.833 28 K CB 2.448 34.954 32.500 0.010 0.000 1.317 28 K HN 0.855 nan 8.250 nan 0.000 0.441 29 T N 1.277 115.784 114.554 -0.078 0.000 2.728 29 T HA 0.327 4.680 4.350 0.005 0.000 0.296 29 T C -0.165 174.395 174.700 -0.233 0.000 0.940 29 T CA -0.476 61.442 62.100 -0.304 0.000 1.013 29 T CB 0.421 69.177 68.868 -0.186 0.000 0.912 29 T HN 0.137 nan 8.240 nan 0.000 0.484 30 V N 5.200 124.941 119.914 -0.289 0.000 2.407 30 V HA 0.385 4.508 4.120 0.005 0.000 0.291 30 V C -0.361 175.639 176.094 -0.157 0.000 1.018 30 V CA -0.997 61.204 62.300 -0.166 0.000 0.842 30 V CB 1.495 33.250 31.823 -0.114 0.000 0.996 30 V HN 0.658 nan 8.190 nan 0.000 0.426 31 L N 6.483 127.641 121.223 -0.108 0.000 2.260 31 L HA 0.757 5.100 4.340 0.005 0.000 0.289 31 L C 0.458 177.295 176.870 -0.055 0.000 1.057 31 L CA 0.801 55.591 54.840 -0.082 0.000 0.811 31 L CB 1.165 43.188 42.059 -0.060 0.000 1.184 31 L HN 0.933 nan 8.230 nan 0.000 0.429 32 T N 0.637 115.162 114.554 -0.048 0.000 2.883 32 T HA 0.373 4.726 4.350 0.005 0.000 0.284 32 T C 0.774 175.462 174.700 -0.021 0.000 1.041 32 T CA -0.340 61.741 62.100 -0.031 0.000 1.007 32 T CB 0.943 69.793 68.868 -0.030 0.000 1.220 32 T HN 0.595 nan 8.240 nan 0.000 0.552 33 N N -0.002 118.690 118.700 -0.012 0.000 2.521 33 N HA 0.014 4.757 4.740 0.005 0.000 0.188 33 N C 0.652 176.159 175.510 -0.005 0.000 1.146 33 N CA -0.052 52.995 53.050 -0.005 0.000 0.893 33 N CB -0.137 38.349 38.487 -0.001 0.000 0.975 33 N HN 0.431 nan 8.380 nan 0.000 0.451 34 S N -0.950 114.744 115.700 -0.010 0.000 2.629 34 S HA 0.492 4.965 4.470 0.005 0.000 0.236 34 S C 0.721 175.312 174.600 -0.014 0.000 1.010 34 S CA -0.052 58.143 58.200 -0.009 0.000 0.981 34 S CB 0.773 63.969 63.200 -0.007 0.000 0.919 34 S HN 0.817 nan 8.310 nan 0.000 0.514 35 G N 0.946 109.732 108.800 -0.022 0.000 2.483 35 G HA2 -0.098 3.865 3.960 0.005 0.000 0.521 35 G HA3 -0.098 3.865 3.960 0.005 0.000 0.521 35 G C -0.979 173.892 174.900 -0.049 0.000 1.278 35 G CA -0.853 44.228 45.100 -0.031 0.000 0.965 35 G HN 0.258 nan 8.290 nan 0.000 0.504 36 V N 1.089 120.966 119.914 -0.062 0.000 2.432 36 V HA 0.597 4.720 4.120 0.005 0.000 0.271 36 V C 0.786 176.797 176.094 -0.137 0.000 1.046 36 V CA -0.081 62.146 62.300 -0.122 0.000 0.945 36 V CB 0.686 32.430 31.823 -0.132 0.000 0.992 36 V HN 0.646 nan 8.190 nan 0.000 0.471 37 L N 4.910 126.012 121.223 -0.203 0.000 2.341 37 L HA 0.593 4.937 4.340 0.005 0.000 0.267 37 L C -1.260 175.410 176.870 -0.332 0.000 1.009 37 L CA -0.844 53.910 54.840 -0.145 0.000 0.819 37 L CB 2.186 44.213 42.059 -0.055 0.000 1.323 37 L HN 0.466 nan 8.230 nan 0.000 0.425 38 Y N 2.505 122.809 120.300 0.007 0.000 2.331 38 Y HA 0.563 5.117 4.550 0.006 0.000 0.338 38 Y C -0.044 175.870 175.900 0.023 0.000 0.976 38 Y CA -0.348 57.758 58.100 0.011 0.000 1.137 38 Y CB 1.313 39.779 38.460 0.009 0.000 1.172 38 Y HN 0.257 nan 8.280 nan 0.000 0.478 39 I N 3.281 123.907 120.570 0.094 0.000 2.465 39 I HA 0.288 4.461 4.170 0.005 0.000 0.291 39 I C 0.015 176.186 176.117 0.090 0.000 1.014 39 I CA -1.080 60.269 61.300 0.082 0.000 1.093 39 I CB 2.126 40.145 38.000 0.032 0.000 1.267 39 I HN 0.571 nan 8.210 nan 0.000 0.431 40 T N -0.166 114.452 114.554 0.107 0.000 2.903 40 T HA 0.028 4.381 4.350 0.005 0.000 0.314 40 T C 0.782 175.523 174.700 0.068 0.000 1.078 40 T CA -0.480 61.678 62.100 0.096 0.000 1.114 40 T CB 0.845 69.791 68.868 0.129 0.000 0.987 40 T HN 0.494 nan 8.240 nan 0.000 0.548 41 D N 1.345 121.778 120.400 0.055 0.000 2.221 41 D HA -0.112 4.531 4.640 0.005 0.000 0.204 41 D C 1.522 177.843 176.300 0.036 0.000 0.982 41 D CA 1.543 55.567 54.000 0.039 0.000 0.857 41 D CB -0.247 40.573 40.800 0.033 0.000 0.934 41 D HN 0.898 nan 8.370 nan 0.000 0.475 42 D N -1.118 119.310 120.400 0.046 0.000 2.340 42 D HA 0.106 4.749 4.640 0.005 0.000 0.220 42 D C 1.576 177.893 176.300 0.029 0.000 1.039 42 D CA 0.734 54.757 54.000 0.038 0.000 0.866 42 D CB -0.282 40.548 40.800 0.050 0.000 0.913 42 D HN 0.151 nan 8.370 nan 0.000 0.523 43 G N 0.703 109.522 108.800 0.033 0.000 2.168 43 G HA2 -0.419 3.544 3.960 0.005 0.000 0.263 43 G HA3 -0.419 3.544 3.960 0.005 0.000 0.263 43 G C 1.054 175.946 174.900 -0.013 0.000 0.977 43 G CA 0.694 45.802 45.100 0.014 0.000 0.659 43 G HN 0.471 nan 8.290 nan 0.000 0.533 44 K N -0.722 119.671 120.400 -0.010 0.000 2.305 44 K HA 0.120 4.443 4.320 0.005 0.000 0.199 44 K C 0.497 176.857 176.600 -0.400 0.000 1.047 44 K CA 0.786 56.981 56.287 -0.154 0.000 0.976 44 K CB 0.176 32.617 32.500 -0.098 0.000 0.765 44 K HN 0.673 nan 8.250 nan 0.000 0.474 45 H N -0.959 118.123 119.070 0.021 0.000 2.717 45 H HA 0.435 4.994 4.556 0.005 0.000 0.366 45 H C -1.062 174.286 175.328 0.035 0.000 1.132 45 H CA -0.587 55.476 56.048 0.026 0.000 1.180 45 H CB 1.909 31.687 29.762 0.027 0.000 1.678 45 H HN -0.128 nan 8.280 nan 0.000 0.537 46 I N 3.674 124.327 120.570 0.139 0.000 2.498 46 I HA 0.387 4.560 4.170 0.005 0.000 0.290 46 I C -0.752 175.437 176.117 0.120 0.000 1.032 46 I CA -0.565 60.798 61.300 0.106 0.000 1.073 46 I CB 1.800 39.834 38.000 0.056 0.000 1.251 46 I HN 0.376 nan 8.210 nan 0.000 0.426 47 I N 5.330 125.985 120.570 0.142 0.000 2.447 47 I HA 0.305 4.478 4.170 0.005 0.000 0.287 47 I C -0.315 175.904 176.117 0.171 0.000 1.023 47 I CA -0.699 60.684 61.300 0.138 0.000 1.083 47 I CB 1.633 39.709 38.000 0.125 0.000 1.245 47 I HN 0.495 nan 8.210 nan 0.000 0.434 48 Q N 3.530 123.402 119.800 0.121 0.000 2.364 48 Q HA 0.274 4.617 4.340 0.005 0.000 0.267 48 Q C 0.650 176.747 176.000 0.161 0.000 0.999 48 Q CA -0.127 55.747 55.803 0.118 0.000 0.886 48 Q CB 1.392 30.174 28.738 0.073 0.000 1.243 48 Q HN 0.863 nan 8.270 nan 0.000 0.415 49 G N 2.671 111.590 108.800 0.199 0.000 2.516 49 G HA2 0.335 4.298 3.960 0.005 0.000 0.276 49 G HA3 0.335 4.298 3.960 0.005 0.000 0.276 49 G C -2.059 172.904 174.900 0.105 0.000 1.390 49 G CA -0.666 44.567 45.100 0.221 0.000 1.050 49 G HN 0.483 nan 8.290 nan 0.000 0.519 50 P HA 0.332 nan 4.420 nan 0.000 0.281 50 P C -0.779 176.420 177.300 -0.169 0.000 1.281 50 P CA -0.544 62.525 63.100 -0.053 0.000 0.811 50 P CB 1.369 32.912 31.700 -0.261 0.000 1.154 51 M N 0.903 120.324 119.600 -0.299 0.000 2.404 51 M HA 0.419 4.902 4.480 0.005 0.000 0.338 51 M C -1.662 174.413 176.300 -0.376 0.000 1.150 51 M CA -0.680 54.405 55.300 -0.358 0.000 1.016 51 M CB 1.079 33.296 32.600 -0.638 0.000 1.672 51 M HN 0.235 nan 8.290 nan 0.000 0.448 52 Y N 1.294 121.541 120.300 -0.088 0.000 2.446 52 Y HA 0.400 4.954 4.550 0.007 0.000 0.345 52 Y C -0.400 175.473 175.900 -0.046 0.000 0.984 52 Y CA -0.905 57.169 58.100 -0.044 0.000 1.058 52 Y CB 1.282 39.724 38.460 -0.030 0.000 1.220 52 Y HN 0.543 nan 8.280 nan 0.000 0.455 53 D N 2.256 122.728 120.400 0.120 0.000 2.373 53 D HA 0.273 4.916 4.640 0.005 0.000 0.227 53 D C -0.195 176.147 176.300 0.070 0.000 1.091 53 D CA -0.173 53.864 54.000 0.062 0.000 0.840 53 D CB 1.524 42.346 40.800 0.037 0.000 1.060 53 D HN 0.460 nan 8.370 nan 0.000 0.502 54 V N 1.967 121.908 119.914 0.045 0.000 2.940 54 V HA 0.189 4.312 4.120 0.005 0.000 0.366 54 V C 1.184 177.282 176.094 0.007 0.000 1.353 54 V CA 0.201 62.515 62.300 0.023 0.000 1.232 54 V CB -0.364 31.462 31.823 0.005 0.000 1.278 54 V HN 0.449 nan 8.190 nan 0.000 0.546 55 S N -0.453 115.252 115.700 0.009 0.000 2.528 55 S HA 0.412 4.885 4.470 0.005 0.000 0.219 55 S C 1.041 175.640 174.600 -0.001 0.000 0.985 55 S CA 0.479 58.680 58.200 0.001 0.000 0.914 55 S CB 0.290 63.492 63.200 0.002 0.000 0.776 55 S HN 0.933 nan 8.310 nan 0.000 0.526 56 G N 0.636 109.436 108.800 0.001 0.000 2.795 56 G HA2 0.452 4.416 3.960 0.005 0.000 0.267 56 G HA3 0.452 4.416 3.960 0.005 0.000 0.267 56 G C 0.630 175.524 174.900 -0.010 0.000 1.362 56 G CA 0.047 45.143 45.100 -0.005 0.000 1.048 56 G HN 0.127 nan 8.290 nan 0.000 0.547 57 T N 0.572 115.116 114.554 -0.017 0.000 2.570 57 T HA 0.034 4.387 4.350 0.005 0.000 0.266 57 T C 1.137 175.824 174.700 -0.022 0.000 1.071 57 T CA 1.877 63.963 62.100 -0.023 0.000 1.172 57 T CB -0.381 68.467 68.868 -0.035 0.000 0.864 57 T HN 0.891 nan 8.240 nan 0.000 0.421 58 A N 1.486 124.293 122.820 -0.022 0.000 2.384 58 A HA 0.671 4.994 4.320 0.005 0.000 0.312 58 A C -2.561 175.030 177.584 0.012 0.000 1.113 58 A CA -1.845 50.185 52.037 -0.012 0.000 0.779 58 A CB 0.837 19.823 19.000 -0.024 0.000 1.307 58 A HN 0.211 nan 8.150 nan 0.000 0.436 59 P HA 0.278 nan 4.420 nan 0.000 0.271 59 P C -0.774 176.603 177.300 0.128 0.000 1.216 59 P CA 0.098 63.241 63.100 0.072 0.000 0.776 59 P CB 1.216 32.935 31.700 0.032 0.000 0.881 60 V N 3.249 123.256 119.914 0.155 0.000 2.483 60 V HA 0.282 4.405 4.120 0.005 0.000 0.297 60 V C -0.218 175.946 176.094 0.115 0.000 1.027 60 V CA -0.968 61.409 62.300 0.128 0.000 0.855 60 V CB 1.239 33.105 31.823 0.071 0.000 0.995 60 V HN 0.555 nan 8.190 nan 0.000 0.424 61 N N 5.146 123.882 118.700 0.060 0.000 2.406 61 N HA 0.029 4.772 4.740 0.005 0.000 0.269 61 N C 1.144 176.583 175.510 -0.118 0.000 1.210 61 N CA 0.707 53.648 53.050 -0.182 0.000 0.966 61 N CB 1.502 39.891 38.487 -0.163 0.000 1.293 61 N HN 0.818 nan 8.380 nan 0.000 0.491 62 V N 1.759 121.602 119.914 -0.119 0.000 2.626 62 V HA -0.115 4.008 4.120 0.005 0.000 0.252 62 V C 1.842 177.933 176.094 -0.005 0.000 1.067 62 V CA 1.506 63.786 62.300 -0.033 0.000 1.081 62 V CB -1.010 30.808 31.823 -0.007 0.000 0.686 62 V HN 0.455 nan 8.190 nan 0.000 0.468 63 T N 1.461 115.995 114.554 -0.035 0.000 2.737 63 T HA -0.126 4.228 4.350 0.005 0.000 0.265 63 T C 1.844 176.534 174.700 -0.016 0.000 1.038 63 T CA 2.188 64.302 62.100 0.024 0.000 1.144 63 T CB -0.508 68.371 68.868 0.018 0.000 0.866 63 T HN 0.528 nan 8.240 nan 0.000 0.434 64 N N 0.856 119.527 118.700 -0.047 0.000 2.244 64 N HA -0.025 4.718 4.740 0.005 0.000 0.183 64 N C 1.693 177.204 175.510 0.001 0.000 1.016 64 N CA 0.814 53.851 53.050 -0.022 0.000 0.866 64 N CB -0.212 38.261 38.487 -0.024 0.000 0.980 64 N HN 0.416 nan 8.380 nan 0.000 0.430 65 K N 0.073 120.474 120.400 0.002 0.000 2.063 65 K HA -0.088 4.236 4.320 0.005 0.000 0.208 65 K C 1.679 178.288 176.600 0.015 0.000 1.048 65 K CA 1.074 57.370 56.287 0.015 0.000 0.928 65 K CB 0.036 32.546 32.500 0.017 0.000 0.713 65 K HN 0.032 nan 8.250 nan 0.000 0.442 66 M N 0.791 120.399 119.600 0.012 0.000 2.099 66 M HA -0.122 4.361 4.480 0.005 0.000 0.262 66 M C 2.202 178.504 176.300 0.004 0.000 1.067 66 M CA 1.356 56.660 55.300 0.008 0.000 1.124 66 M CB -0.794 31.808 32.600 0.003 0.000 1.353 66 M HN 0.201 nan 8.290 nan 0.000 0.410 67 L N 0.043 121.267 121.223 0.002 0.000 2.447 67 L HA -0.194 4.150 4.340 0.005 0.000 0.225 67 L C 2.266 179.149 176.870 0.022 0.000 1.148 67 L CA 0.383 55.227 54.840 0.008 0.000 0.808 67 L CB -0.652 41.411 42.059 0.007 0.000 0.928 67 L HN 0.289 nan 8.230 nan 0.000 0.448 68 L N -0.116 121.120 121.223 0.022 0.000 2.261 68 L HA -0.255 4.088 4.340 0.005 0.000 0.216 68 L C 2.670 179.551 176.870 0.018 0.000 1.114 68 L CA 1.184 56.039 54.840 0.024 0.000 0.777 68 L CB -0.472 41.600 42.059 0.022 0.000 0.910 68 L HN 0.323 nan 8.230 nan 0.000 0.440 69 K N -0.306 120.103 120.400 0.014 0.000 2.026 69 K HA -0.206 4.117 4.320 0.005 0.000 0.208 69 K C 2.178 178.786 176.600 0.013 0.000 1.048 69 K CA 1.207 57.501 56.287 0.011 0.000 0.929 69 K CB 0.109 32.613 32.500 0.006 0.000 0.713 69 K HN 0.258 nan 8.250 nan 0.000 0.439 70 Q N 0.618 120.428 119.800 0.018 0.000 2.119 70 Q HA -0.148 4.195 4.340 0.005 0.000 0.201 70 Q C 2.194 178.211 176.000 0.028 0.000 0.972 70 Q CA 0.880 56.697 55.803 0.025 0.000 0.847 70 Q CB -0.328 28.428 28.738 0.030 0.000 0.903 70 Q HN 0.282 nan 8.270 nan 0.000 0.433 71 L N 1.791 123.033 121.223 0.031 0.000 1.994 71 L HA -0.156 4.187 4.340 0.005 0.000 0.208 71 L C 1.666 178.534 176.870 -0.004 0.000 1.071 71 L CA 1.691 56.544 54.840 0.021 0.000 0.745 71 L CB -0.650 41.430 42.059 0.035 0.000 0.892 71 L HN 0.130 nan 8.230 nan 0.000 0.431 72 N N -0.005 118.697 118.700 0.003 0.000 2.364 72 N HA -0.102 4.641 4.740 0.005 0.000 0.183 72 N C 1.703 177.214 175.510 0.002 0.000 1.022 72 N CA 1.213 54.262 53.050 -0.002 0.000 0.883 72 N CB -0.314 38.174 38.487 0.002 0.000 0.965 72 N HN 0.526 nan 8.380 nan 0.000 0.438 73 A N 0.339 123.164 122.820 0.008 0.000 2.121 73 A HA 0.041 4.364 4.320 0.005 0.000 0.218 73 A C 1.871 179.467 177.584 0.020 0.000 1.154 73 A CA 0.604 52.651 52.037 0.015 0.000 0.679 73 A CB -0.235 18.777 19.000 0.020 0.000 0.795 73 A HN 0.219 nan 8.150 nan 0.000 0.458 74 L N -1.066 120.161 121.223 0.006 0.000 2.728 74 L HA 0.120 4.463 4.340 0.005 0.000 0.238 74 L C 1.868 178.735 176.870 -0.006 0.000 1.143 74 L CA 0.223 55.063 54.840 0.000 0.000 0.937 74 L CB -0.059 41.961 42.059 -0.066 0.000 1.225 74 L HN 0.537 nan 8.230 nan 0.000 0.507 75 E N 1.161 121.359 120.200 -0.005 0.000 2.114 75 E HA -0.258 4.095 4.350 0.005 0.000 0.199 75 E C 1.585 178.191 176.600 0.011 0.000 1.008 75 E CA 1.435 57.831 56.400 -0.008 0.000 0.810 75 E CB 0.328 30.022 29.700 -0.009 0.000 0.739 75 E HN 0.259 nan 8.360 nan 0.000 0.456 76 K N 0.430 120.848 120.400 0.029 0.000 2.211 76 K HA -0.096 4.227 4.320 0.005 0.000 0.203 76 K C 1.670 178.323 176.600 0.088 0.000 1.050 76 K CA 0.975 57.287 56.287 0.041 0.000 0.945 76 K CB -0.068 32.456 32.500 0.041 0.000 0.732 76 K HN 0.385 nan 8.250 nan 0.000 0.451 77 E N 0.263 120.545 120.200 0.136 0.000 2.481 77 E HA 0.069 4.422 4.350 0.005 0.000 0.195 77 E C 0.363 177.202 176.600 0.399 0.000 1.047 77 E CA -0.066 56.508 56.400 0.290 0.000 0.867 77 E CB 0.028 29.935 29.700 0.345 0.000 0.858 77 E HN 0.261 nan 8.360 nan 0.000 0.513 78 M N 1.085 120.799 119.600 0.190 0.000 2.241 78 M HA 0.232 4.715 4.480 0.005 0.000 0.335 78 M C 0.166 176.498 176.300 0.053 0.000 1.122 78 M CA 0.028 55.434 55.300 0.177 0.000 1.164 78 M CB 1.168 33.780 32.600 0.020 0.000 1.459 78 M HN -0.112 nan 8.290 nan 0.000 0.461 79 I N 2.556 123.121 120.570 -0.009 0.000 2.297 79 I HA 0.256 4.429 4.170 0.005 0.000 0.291 79 I C -0.726 175.208 176.117 -0.305 0.000 1.033 79 I CA -0.716 60.425 61.300 -0.265 0.000 1.253 79 I CB 0.828 38.579 38.000 -0.415 0.000 1.396 79 I HN 0.305 nan 8.210 nan 0.000 0.476 80 V N 7.313 126.995 119.914 -0.386 0.000 2.394 80 V HA 0.239 4.362 4.120 0.005 0.000 0.282 80 V C -0.799 174.968 176.094 -0.545 0.000 1.031 80 V CA -0.528 61.558 62.300 -0.356 0.000 0.881 80 V CB 1.102 32.803 31.823 -0.203 0.000 0.982 80 V HN 0.420 nan 8.190 nan 0.000 0.451 81 Y N 3.308 123.508 120.300 -0.167 0.000 2.842 81 Y HA 0.450 5.005 4.550 0.008 0.000 0.334 81 Y C 0.379 176.222 175.900 -0.094 0.000 1.019 81 Y CA -0.983 57.045 58.100 -0.120 0.000 1.258 81 Y CB 1.149 39.521 38.460 -0.145 0.000 1.106 81 Y HN 0.536 nan 8.280 nan 0.000 0.545 82 K N 2.310 122.715 120.400 0.008 0.000 2.416 82 K HA 0.527 4.850 4.320 0.005 0.000 0.283 82 K C -0.166 176.451 176.600 0.029 0.000 1.037 82 K CA 0.043 56.331 56.287 0.003 0.000 0.995 82 K CB 0.494 32.981 32.500 -0.023 0.000 0.938 82 K HN 0.608 nan 8.250 nan 0.000 0.475 83 A N 6.734 129.570 122.820 0.027 0.000 2.366 83 A HA 0.330 4.654 4.320 0.005 0.000 0.272 83 A C -1.749 175.847 177.584 0.019 0.000 1.135 83 A CA -1.381 50.676 52.037 0.034 0.000 0.804 83 A CB 0.283 19.309 19.000 0.042 0.000 1.064 83 A HN 0.779 nan 8.150 nan 0.000 0.499 84 P HA -0.133 nan 4.420 nan 0.000 0.215 84 P C 0.074 177.377 177.300 0.005 0.000 1.157 84 P CA 1.284 64.390 63.100 0.010 0.000 0.874 84 P CB 0.217 31.924 31.700 0.011 0.000 0.790 85 Q N 0.154 119.958 119.800 0.007 0.000 2.706 85 Q HA 0.147 4.490 4.340 0.005 0.000 0.250 85 Q C -0.344 175.655 176.000 -0.001 0.000 1.120 85 Q CA -0.197 55.606 55.803 -0.000 0.000 0.972 85 Q CB 0.092 28.830 28.738 0.000 0.000 1.173 85 Q HN 0.387 nan 8.270 nan 0.000 0.522 86 E N 2.555 122.752 120.200 -0.005 0.000 2.383 86 E HA -0.067 4.286 4.350 0.005 0.000 0.257 86 E C 0.234 176.811 176.600 -0.039 0.000 1.079 86 E CA 0.247 56.642 56.400 -0.008 0.000 0.934 86 E CB 0.510 30.205 29.700 -0.009 0.000 0.978 86 E HN 0.066 nan 8.360 nan 0.000 0.462 87 K N 3.004 123.370 120.400 -0.056 0.000 2.399 87 K HA 0.148 4.471 4.320 0.005 0.000 0.196 87 K C 0.022 176.405 176.600 -0.362 0.000 1.117 87 K CA 0.369 56.542 56.287 -0.190 0.000 0.965 87 K CB 0.568 32.952 32.500 -0.193 0.000 0.983 87 K HN 0.534 nan 8.250 nan 0.000 0.531 88 H N -0.510 118.564 119.070 0.007 0.000 2.851 88 H HA 0.413 4.972 4.556 0.005 0.000 0.372 88 H C -1.026 174.298 175.328 -0.007 0.000 1.158 88 H CA -0.731 55.319 56.048 0.003 0.000 1.159 88 H CB 2.438 32.207 29.762 0.012 0.000 1.757 88 H HN -0.342 nan 8.280 nan 0.000 0.546 89 V N 4.832 124.816 119.914 0.117 0.000 2.443 89 V HA 0.323 4.447 4.120 0.005 0.000 0.293 89 V C 0.204 176.310 176.094 0.019 0.000 1.021 89 V CA -0.647 61.678 62.300 0.040 0.000 0.848 89 V CB 1.569 33.400 31.823 0.012 0.000 0.998 89 V HN 0.566 nan 8.190 nan 0.000 0.424 90 I N 1.300 121.859 120.570 -0.017 0.000 2.740 90 I HA 0.819 4.992 4.170 0.005 0.000 0.303 90 I C -0.353 175.720 176.117 -0.073 0.000 1.044 90 I CA -0.417 60.859 61.300 -0.040 0.000 1.064 90 I CB 2.677 40.645 38.000 -0.053 0.000 1.249 90 I HN 0.407 nan 8.210 nan 0.000 0.433 91 T N 4.401 118.918 114.554 -0.060 0.000 2.779 91 T HA 0.548 4.901 4.350 0.005 0.000 0.280 91 T C -0.363 174.290 174.700 -0.079 0.000 0.987 91 T CA -0.434 61.604 62.100 -0.104 0.000 0.966 91 T CB 1.662 70.461 68.868 -0.116 0.000 0.933 91 T HN 0.419 nan 8.240 nan 0.000 0.442 92 V N 4.215 124.084 119.914 -0.075 0.000 2.448 92 V HA 0.457 4.580 4.120 0.005 0.000 0.295 92 V C -0.682 175.474 176.094 0.104 0.000 1.025 92 V CA -0.942 61.403 62.300 0.076 0.000 0.859 92 V CB 1.013 32.932 31.823 0.161 0.000 0.988 92 V HN 0.797 nan 8.190 nan 0.000 0.431 93 F N 3.032 123.069 119.950 0.145 0.000 2.421 93 F HA 0.523 5.054 4.527 0.006 0.000 0.358 93 F C 0.780 176.707 175.800 0.212 0.000 1.115 93 F CA 0.349 58.450 58.000 0.168 0.000 1.160 93 F CB 1.459 40.450 39.000 -0.014 0.000 1.123 93 F HN 0.468 nan 8.300 nan 0.000 0.508 94 T N 2.210 117.000 114.554 0.394 0.000 2.930 94 T HA 0.371 4.724 4.350 0.005 0.000 0.290 94 T C -1.759 173.135 174.700 0.323 0.000 1.052 94 T CA -0.619 61.665 62.100 0.308 0.000 1.017 94 T CB 1.453 70.390 68.868 0.116 0.000 1.137 94 T HN 0.525 nan 8.240 nan 0.000 0.511 95 D N 2.031 122.581 120.400 0.251 0.000 2.620 95 D HA 0.230 4.873 4.640 0.005 0.000 0.252 95 D C 1.217 177.576 176.300 0.099 0.000 1.207 95 D CA -0.720 53.395 54.000 0.193 0.000 0.884 95 D CB 1.130 42.054 40.800 0.205 0.000 1.262 95 D HN 0.482 nan 8.370 nan 0.000 0.552 96 I N 1.566 122.149 120.570 0.021 0.000 2.850 96 I HA -0.031 4.143 4.170 0.005 0.000 0.266 96 I C 1.479 177.566 176.117 -0.050 0.000 1.257 96 I CA 1.355 62.586 61.300 -0.114 0.000 1.465 96 I CB -0.953 36.905 38.000 -0.236 0.000 1.091 96 I HN 0.350 nan 8.210 nan 0.000 0.467 97 T N -2.674 111.879 114.554 -0.001 0.000 3.122 97 T HA 0.216 4.569 4.350 0.005 0.000 0.250 97 T C 0.556 175.272 174.700 0.026 0.000 1.067 97 T CA -0.025 62.074 62.100 -0.002 0.000 0.966 97 T CB -1.222 67.645 68.868 -0.001 0.000 1.002 97 T HN 0.500 nan 8.240 nan 0.000 0.542 98 C N 1.504 120.841 119.300 0.062 0.000 2.295 98 C HA 0.830 5.293 4.460 0.005 0.000 0.331 98 C C 2.189 177.231 174.990 0.086 0.000 1.280 98 C CA -0.216 58.860 59.018 0.096 0.000 1.746 98 C CB 0.026 27.859 27.740 0.156 0.000 2.328 98 C HN 0.534 nan 8.230 nan 0.000 0.521 99 G N 2.822 111.639 108.800 0.029 0.000 2.440 99 G HA2 -0.183 3.780 3.960 0.005 0.000 0.218 99 G HA3 -0.183 3.780 3.960 0.005 0.000 0.218 99 G C 0.978 175.829 174.900 -0.083 0.000 1.154 99 G CA 1.052 46.115 45.100 -0.063 0.000 0.767 99 G HN 0.876 nan 8.290 nan 0.000 0.552 100 Y N 0.387 120.677 120.300 -0.017 0.000 2.293 100 Y HA -0.083 4.470 4.550 0.005 0.000 0.291 100 Y C 3.068 178.949 175.900 -0.032 0.000 1.137 100 Y CA 0.694 58.725 58.100 -0.115 0.000 1.202 100 Y CB -0.395 38.042 38.460 -0.039 0.000 0.990 100 Y HN 0.237 nan 8.280 nan 0.000 0.537 101 C N -1.553 117.885 119.300 0.231 0.000 2.440 101 C HA -0.170 4.293 4.460 0.005 0.000 0.278 101 C C 2.576 177.702 174.990 0.228 0.000 1.295 101 C CA 1.366 60.528 59.018 0.241 0.000 1.738 101 C CB -1.327 26.540 27.740 0.211 0.000 1.987 101 C HN 0.613 nan 8.230 nan 0.000 0.492 102 H N 1.304 120.426 119.070 0.087 0.000 2.357 102 H HA -0.106 4.453 4.556 0.005 0.000 0.301 102 H C 2.249 177.633 175.328 0.093 0.000 1.082 102 H CA 1.953 58.050 56.048 0.083 0.000 1.342 102 H CB -0.114 29.648 29.762 0.000 0.000 1.389 102 H HN 0.374 nan 8.280 nan 0.000 0.511 103 K N 0.005 120.447 120.400 0.069 0.000 2.147 103 K HA -0.106 4.217 4.320 0.005 0.000 0.205 103 K C 2.222 178.871 176.600 0.082 0.000 1.049 103 K CA 1.200 57.469 56.287 -0.030 0.000 0.936 103 K CB -0.150 32.181 32.500 -0.281 0.000 0.722 103 K HN 0.403 nan 8.250 nan 0.000 0.446 104 L N -0.050 121.295 121.223 0.203 0.000 2.023 104 L HA -0.169 4.174 4.340 0.005 0.000 0.205 104 L C 2.367 179.469 176.870 0.387 0.000 1.073 104 L CA 1.702 56.829 54.840 0.479 0.000 0.745 104 L CB -0.405 41.933 42.059 0.465 0.000 0.900 104 L HN 0.317 nan 8.230 nan 0.000 0.435 105 H N 0.068 119.251 119.070 0.188 0.000 2.387 105 H HA -0.251 4.308 4.556 0.005 0.000 0.299 105 H C 2.123 177.456 175.328 0.010 0.000 1.099 105 H CA 2.107 58.230 56.048 0.126 0.000 1.315 105 H CB 0.068 29.940 29.762 0.183 0.000 1.380 105 H HN 0.473 nan 8.280 nan 0.000 0.513 106 E N -0.064 120.074 120.200 -0.103 0.000 2.265 106 E HA -0.177 4.176 4.350 0.005 0.000 0.196 106 E C 0.969 177.517 176.600 -0.086 0.000 0.996 106 E CA 0.947 57.254 56.400 -0.156 0.000 0.832 106 E CB 0.129 29.743 29.700 -0.144 0.000 0.756 106 E HN 0.665 nan 8.360 nan 0.000 0.491 107 Q N -0.479 119.328 119.800 0.011 0.000 2.188 107 Q HA 0.081 4.424 4.340 0.005 0.000 0.212 107 Q C 1.235 177.270 176.000 0.059 0.000 0.846 107 Q CA -0.400 55.402 55.803 -0.001 0.000 0.989 107 Q CB 0.373 29.092 28.738 -0.032 0.000 1.114 107 Q HN 0.208 nan 8.270 nan 0.000 0.488 108 M N 1.384 120.994 119.600 0.016 0.000 2.082 108 M HA -0.205 4.278 4.480 0.005 0.000 0.258 108 M C 1.970 178.287 176.300 0.027 0.000 1.069 108 M CA 2.166 57.474 55.300 0.014 0.000 1.102 108 M CB -0.459 31.891 32.600 -0.418 0.000 1.336 108 M HN 0.304 nan 8.290 nan 0.000 0.404 109 A N -0.718 122.074 122.820 -0.047 0.000 1.978 109 A HA -0.209 4.114 4.320 0.005 0.000 0.220 109 A C 1.814 179.389 177.584 -0.016 0.000 1.170 109 A CA 2.328 54.352 52.037 -0.021 0.000 0.636 109 A CB -1.174 17.807 19.000 -0.033 0.000 0.810 109 A HN 0.618 nan 8.150 nan 0.000 0.448 110 D N -1.802 118.561 120.400 -0.061 0.000 2.149 110 D HA -0.065 4.579 4.640 0.005 0.000 0.201 110 D C 1.564 177.795 176.300 -0.116 0.000 0.972 110 D CA 1.148 55.075 54.000 -0.122 0.000 0.835 110 D CB -0.308 40.361 40.800 -0.219 0.000 0.966 110 D HN 0.589 nan 8.370 nan 0.000 0.476 111 Y N 1.078 121.367 120.300 -0.018 0.000 2.145 111 Y HA -0.099 4.455 4.550 0.006 0.000 0.286 111 Y C 2.041 177.939 175.900 -0.003 0.000 1.145 111 Y CA 1.118 59.212 58.100 -0.010 0.000 1.148 111 Y CB -0.677 37.769 38.460 -0.022 0.000 0.981 111 Y HN 0.031 nan 8.280 nan 0.000 0.507 112 N N -0.370 118.421 118.700 0.151 0.000 2.166 112 N HA -0.187 4.556 4.740 0.005 0.000 0.186 112 N C 1.945 177.490 175.510 0.058 0.000 1.019 112 N CA 0.812 53.916 53.050 0.090 0.000 0.856 112 N CB -0.289 38.239 38.487 0.069 0.000 0.993 112 N HN 0.334 nan 8.380 nan 0.000 0.426 113 A N 0.928 123.770 122.820 0.036 0.000 2.015 113 A HA -0.018 4.305 4.320 0.005 0.000 0.219 113 A C 1.770 179.368 177.584 0.024 0.000 1.163 113 A CA 0.868 52.916 52.037 0.018 0.000 0.646 113 A CB -0.330 18.668 19.000 -0.003 0.000 0.806 113 A HN 0.214 nan 8.150 nan 0.000 0.448 114 L N -0.928 120.317 121.223 0.037 0.000 2.627 114 L HA 0.213 4.556 4.340 0.005 0.000 0.232 114 L C 1.507 178.428 176.870 0.085 0.000 1.150 114 L CA 0.436 55.307 54.840 0.051 0.000 0.917 114 L CB -0.320 41.767 42.059 0.047 0.000 1.104 114 L HN 0.567 nan 8.230 nan 0.000 0.445 115 G N 0.953 109.797 108.800 0.074 0.000 2.148 115 G HA2 -0.285 3.678 3.960 0.005 0.000 0.254 115 G HA3 -0.285 3.678 3.960 0.005 0.000 0.254 115 G C 0.150 175.114 174.900 0.107 0.000 0.981 115 G CA -0.173 44.971 45.100 0.072 0.000 0.670 115 G HN 0.340 nan 8.290 nan 0.000 0.528 116 I N 1.832 122.481 120.570 0.132 0.000 2.312 116 I HA 0.311 4.484 4.170 0.005 0.000 0.290 116 I C 0.474 176.639 176.117 0.080 0.000 1.008 116 I CA -0.452 60.931 61.300 0.139 0.000 1.226 116 I CB 1.531 39.632 38.000 0.169 0.000 1.371 116 I HN -0.028 nan 8.210 nan 0.000 0.468 117 T N 6.135 120.717 114.554 0.047 0.000 2.817 117 T HA 0.381 4.734 4.350 0.005 0.000 0.293 117 T C -0.065 174.606 174.700 -0.048 0.000 0.964 117 T CA -0.300 61.804 62.100 0.006 0.000 1.085 117 T CB 1.226 70.092 68.868 -0.004 0.000 0.921 117 T HN 0.191 nan 8.240 nan 0.000 0.502 118 V N 5.582 125.441 119.914 -0.091 0.000 2.448 118 V HA 0.507 4.630 4.120 0.005 0.000 0.295 118 V C 0.039 175.983 176.094 -0.250 0.000 1.025 118 V CA -0.911 61.258 62.300 -0.219 0.000 0.859 118 V CB 1.564 33.162 31.823 -0.376 0.000 0.988 118 V HN 0.743 nan 8.190 nan 0.000 0.431 119 R N 3.805 124.155 120.500 -0.250 0.000 2.437 119 R HA 0.575 4.918 4.340 0.005 0.000 0.310 119 R C -1.662 174.536 176.300 -0.171 0.000 0.955 119 R CA -0.703 55.277 56.100 -0.199 0.000 0.851 119 R CB 1.812 32.038 30.300 -0.123 0.000 1.161 119 R HN 0.559 nan 8.270 nan 0.000 0.446 120 Y N 2.428 122.703 120.300 -0.041 0.000 2.334 120 Y HA 0.445 4.998 4.550 0.004 0.000 0.328 120 Y C 0.310 176.309 175.900 0.165 0.000 1.130 120 Y CA -0.692 57.425 58.100 0.028 0.000 1.163 120 Y CB 1.198 39.667 38.460 0.016 0.000 1.207 120 Y HN 0.295 nan 8.280 nan 0.000 0.471 121 L N 2.194 123.530 121.223 0.188 0.000 2.370 121 L HA 0.757 5.100 4.340 0.005 0.000 0.266 121 L C -0.370 176.571 176.870 0.118 0.000 1.002 121 L CA -1.423 53.380 54.840 -0.062 0.000 0.818 121 L CB 1.986 43.637 42.059 -0.680 0.000 1.325 121 L HN 0.703 nan 8.230 nan 0.000 0.418 122 A N 2.275 125.076 122.820 -0.031 0.000 2.362 122 A HA 0.477 4.800 4.320 0.005 0.000 0.276 122 A C -1.059 176.678 177.584 0.255 0.000 1.153 122 A CA 0.111 52.050 52.037 -0.163 0.000 0.813 122 A CB -0.045 18.440 19.000 -0.858 0.000 1.081 122 A HN 0.515 nan 8.150 nan 0.000 0.507 123 F N 5.778 125.847 119.950 0.199 0.000 2.810 123 F HA 0.407 4.936 4.527 0.003 0.000 0.373 123 F C -2.409 173.515 175.800 0.206 0.000 1.174 123 F CA -2.261 55.920 58.000 0.302 0.000 1.141 123 F CB 2.328 41.559 39.000 0.385 0.000 1.420 123 F HN 0.386 nan 8.300 nan 0.000 0.518 124 P HA 0.176 nan 4.420 nan 0.000 0.279 124 P C 0.147 177.318 177.300 -0.215 0.000 1.318 124 P CA -0.062 62.929 63.100 -0.182 0.000 0.819 124 P CB 1.055 32.573 31.700 -0.304 0.000 0.927 125 R N 2.365 122.895 120.500 0.050 0.000 2.117 125 R HA -0.145 4.198 4.340 0.005 0.000 0.243 125 R C 1.842 178.162 176.300 0.033 0.000 1.143 125 R CA 1.368 57.560 56.100 0.153 0.000 0.968 125 R CB -0.255 30.165 30.300 0.201 0.000 0.863 125 R HN 0.538 nan 8.270 nan 0.000 0.444 126 Q N 0.277 120.050 119.800 -0.045 0.000 2.466 126 Q HA 0.108 4.451 4.340 0.005 0.000 0.210 126 Q C 0.614 176.512 176.000 -0.169 0.000 0.961 126 Q CA 0.743 56.503 55.803 -0.072 0.000 0.953 126 Q CB 0.630 29.331 28.738 -0.061 0.000 1.011 126 Q HN 0.478 nan 8.270 nan 0.000 0.516 127 G N 0.092 108.687 108.800 -0.343 0.000 2.757 127 G HA2 -0.260 3.703 3.960 0.005 0.000 0.638 127 G HA3 -0.260 3.703 3.960 0.005 0.000 0.638 127 G C 0.347 174.894 174.900 -0.589 0.000 1.344 127 G CA -0.368 44.375 45.100 -0.595 0.000 0.855 127 G HN 0.248 nan 8.290 nan 0.000 0.537 128 L N -0.588 120.279 121.223 -0.594 0.000 2.275 128 L HA 0.091 4.434 4.340 0.005 0.000 0.215 128 L C 1.428 178.157 176.870 -0.236 0.000 1.119 128 L CA 1.357 55.960 54.840 -0.394 0.000 0.790 128 L CB -0.109 41.770 42.059 -0.301 0.000 0.919 128 L HN 0.510 nan 8.230 nan 0.000 0.443 129 D N 0.717 120.999 120.400 -0.196 0.000 2.781 129 D HA 0.183 4.826 4.640 0.005 0.000 0.254 129 D C -0.243 175.986 176.300 -0.117 0.000 1.213 129 D CA -0.026 53.897 54.000 -0.129 0.000 0.994 129 D CB 0.263 41.005 40.800 -0.097 0.000 1.019 129 D HN 0.159 nan 8.370 nan 0.000 0.514 130 S N -0.217 115.409 115.700 -0.123 0.000 2.625 130 S HA 0.323 4.796 4.470 0.005 0.000 0.271 130 S C 0.512 175.063 174.600 -0.082 0.000 1.161 130 S CA -0.867 57.274 58.200 -0.099 0.000 0.820 130 S CB 1.522 64.653 63.200 -0.115 0.000 1.137 130 S HN -0.086 nan 8.310 nan 0.000 0.470 131 D N 1.138 121.501 120.400 -0.062 0.000 2.144 131 D HA 0.008 4.651 4.640 0.005 0.000 0.200 131 D C 2.199 178.468 176.300 -0.051 0.000 0.978 131 D CA 1.723 55.693 54.000 -0.049 0.000 0.833 131 D CB -0.761 40.016 40.800 -0.039 0.000 0.961 131 D HN 0.685 nan 8.370 nan 0.000 0.470 132 A N 1.321 124.108 122.820 -0.056 0.000 1.917 132 A HA -0.235 4.088 4.320 0.005 0.000 0.219 132 A C 2.142 179.689 177.584 -0.061 0.000 1.182 132 A CA 1.663 53.671 52.037 -0.048 0.000 0.633 132 A CB -0.474 18.498 19.000 -0.047 0.000 0.819 132 A HN 0.118 nan 8.150 nan 0.000 0.448 133 E N 0.304 120.441 120.200 -0.105 0.000 2.072 133 E HA -0.187 4.166 4.350 0.005 0.000 0.191 133 E C 1.944 178.495 176.600 -0.082 0.000 0.985 133 E CA 1.474 57.795 56.400 -0.131 0.000 0.801 133 E CB -0.174 29.414 29.700 -0.186 0.000 0.750 133 E HN 0.690 nan 8.360 nan 0.000 0.452 134 K N 0.279 120.641 120.400 -0.063 0.000 2.057 134 K HA -0.115 4.208 4.320 0.005 0.000 0.207 134 K C 2.145 178.739 176.600 -0.010 0.000 1.049 134 K CA 1.099 57.364 56.287 -0.038 0.000 0.931 134 K CB -0.029 32.449 32.500 -0.037 0.000 0.714 134 K HN 0.033 nan 8.250 nan 0.000 0.440 135 E N 0.675 120.870 120.200 -0.008 0.000 2.106 135 E HA -0.107 4.246 4.350 0.005 0.000 0.192 135 E C 1.974 178.613 176.600 0.065 0.000 0.984 135 E CA 1.215 57.621 56.400 0.010 0.000 0.806 135 E CB -0.022 29.669 29.700 -0.014 0.000 0.750 135 E HN 0.379 nan 8.360 nan 0.000 0.458 136 M N 0.287 119.944 119.600 0.095 0.000 2.349 136 M HA -0.082 4.402 4.480 0.005 0.000 0.266 136 M C 2.124 178.605 176.300 0.302 0.000 1.076 136 M CA 0.810 56.274 55.300 0.274 0.000 1.126 136 M CB -0.066 32.659 32.600 0.209 0.000 1.392 136 M HN -0.136 nan 8.290 nan 0.000 0.440 137 K N 1.529 121.992 120.400 0.104 0.000 2.097 137 K HA -0.032 4.291 4.320 0.005 0.000 0.206 137 K C 1.744 178.426 176.600 0.135 0.000 1.049 137 K CA 1.834 58.167 56.287 0.077 0.000 0.933 137 K CB -0.412 32.085 32.500 -0.005 0.000 0.717 137 K HN 0.218 nan 8.250 nan 0.000 0.442 138 A N 0.465 123.350 122.820 0.108 0.000 1.929 138 A HA 0.001 4.324 4.320 0.005 0.000 0.216 138 A C 2.231 179.884 177.584 0.115 0.000 1.176 138 A CA 1.344 53.433 52.037 0.087 0.000 0.628 138 A CB -0.517 18.512 19.000 0.049 0.000 0.816 138 A HN 0.328 nan 8.150 nan 0.000 0.444 139 I N -1.951 118.719 120.570 0.166 0.000 2.163 139 I HA -0.263 3.910 4.170 0.005 0.000 0.240 139 I C 2.427 178.610 176.117 0.110 0.000 1.081 139 I CA 1.083 62.459 61.300 0.127 0.000 1.353 139 I CB -0.335 37.758 38.000 0.154 0.000 1.054 139 I HN 0.520 nan 8.210 nan 0.000 0.407 140 W N 0.065 121.412 121.300 0.077 0.000 2.525 140 W HA -0.132 4.528 4.660 -0.000 0.000 0.259 140 W C 1.944 178.491 176.519 0.047 0.000 1.253 140 W CA 0.630 58.021 57.345 0.077 0.000 1.262 140 W CB -0.144 29.357 29.460 0.068 0.000 1.122 140 W HN 0.263 nan 8.180 nan 0.000 0.607 141 c N -0.432 118.290 118.600 0.204 0.000 2.791 141 c HA 0.444 5.017 4.570 0.005 0.000 0.270 141 c C 1.394 175.525 174.090 0.069 0.000 1.257 141 c CA -0.418 55.983 56.329 0.120 0.000 1.699 141 c CB -1.582 40.985 42.510 0.095 0.000 1.904 141 c HN 0.056 nan 8.230 nan 0.000 0.603 142 A N 0.850 123.701 122.820 0.051 0.000 2.351 142 A HA 0.352 4.676 4.320 0.005 0.000 0.257 142 A C 1.421 179.012 177.584 0.011 0.000 1.087 142 A CA -0.000 52.051 52.037 0.024 0.000 0.798 142 A CB 0.392 19.400 19.000 0.013 0.000 1.033 142 A HN 0.330 nan 8.150 nan 0.000 0.488 143 K N 0.576 120.982 120.400 0.009 0.000 2.044 143 K HA -0.162 4.161 4.320 0.005 0.000 0.210 143 K C 0.155 176.750 176.600 -0.009 0.000 1.049 143 K CA 2.244 58.533 56.287 0.004 0.000 0.927 143 K CB 0.084 32.587 32.500 0.005 0.000 0.713 143 K HN 0.718 nan 8.250 nan 0.000 0.443 144 D N -0.256 120.137 120.400 -0.012 0.000 2.464 144 D HA 0.126 4.769 4.640 0.005 0.000 0.243 144 D C -0.034 176.241 176.300 -0.042 0.000 1.104 144 D CA -0.136 53.848 54.000 -0.026 0.000 0.883 144 D CB 0.811 41.604 40.800 -0.010 0.000 1.050 144 D HN 0.093 nan 8.370 nan 0.000 0.524 145 K N 2.180 122.527 120.400 -0.089 0.000 2.032 145 K HA -0.190 4.133 4.320 0.005 0.000 0.209 145 K C 1.345 177.874 176.600 -0.118 0.000 1.048 145 K CA 1.414 57.606 56.287 -0.159 0.000 0.927 145 K CB 0.084 32.414 32.500 -0.283 0.000 0.712 145 K HN 0.298 nan 8.250 nan 0.000 0.441 146 N N 1.042 119.665 118.700 -0.128 0.000 2.043 146 N HA -0.196 4.547 4.740 0.005 0.000 0.193 146 N C 1.643 177.251 175.510 0.162 0.000 1.037 146 N CA 1.385 54.410 53.050 -0.042 0.000 0.851 146 N CB -0.121 38.257 38.487 -0.182 0.000 1.027 146 N HN 0.177 nan 8.380 nan 0.000 0.422 147 K N 0.571 121.026 120.400 0.092 0.000 2.057 147 K HA -0.024 4.299 4.320 0.005 0.000 0.207 147 K C 1.928 178.594 176.600 0.110 0.000 1.049 147 K CA 1.250 57.604 56.287 0.112 0.000 0.931 147 K CB -0.155 32.382 32.500 0.062 0.000 0.714 147 K HN 0.179 nan 8.250 nan 0.000 0.440 148 A N 0.658 123.520 122.820 0.071 0.000 1.902 148 A HA -0.160 4.163 4.320 0.005 0.000 0.217 148 A C 1.986 179.607 177.584 0.062 0.000 1.181 148 A CA 1.299 53.365 52.037 0.048 0.000 0.623 148 A CB -0.772 18.238 19.000 0.017 0.000 0.818 148 A HN 0.515 nan 8.150 nan 0.000 0.443 149 F N 1.200 121.113 119.950 -0.062 0.000 2.146 149 F HA -0.149 4.382 4.527 0.007 0.000 0.298 149 F C 1.865 177.639 175.800 -0.043 0.000 1.096 149 F CA 1.963 59.900 58.000 -0.105 0.000 1.275 149 F CB -0.117 38.789 39.000 -0.157 0.000 1.008 149 F HN 0.241 nan 8.300 nan 0.000 0.480 150 D N 0.367 120.979 120.400 0.353 0.000 2.104 150 D HA -0.197 4.446 4.640 0.005 0.000 0.194 150 D C 1.858 178.239 176.300 0.134 0.000 0.994 150 D CA 1.647 55.849 54.000 0.336 0.000 0.830 150 D CB -0.640 40.364 40.800 0.341 0.000 0.959 150 D HN 0.321 nan 8.370 nan 0.000 0.452 151 D N 0.447 120.899 120.400 0.086 0.000 2.092 151 D HA -0.113 4.530 4.640 0.005 0.000 0.193 151 D C 2.378 178.674 176.300 -0.006 0.000 0.994 151 D CA 0.521 54.545 54.000 0.041 0.000 0.828 151 D CB -0.432 40.387 40.800 0.032 0.000 0.963 151 D HN 0.058 nan 8.370 nan 0.000 0.450 152 V N 1.279 121.153 119.914 -0.068 0.000 2.287 152 V HA -0.265 3.858 4.120 0.005 0.000 0.248 152 V C 2.531 178.556 176.094 -0.115 0.000 1.053 152 V CA 1.310 63.539 62.300 -0.118 0.000 1.027 152 V CB -0.347 31.352 31.823 -0.207 0.000 0.646 152 V HN 0.225 nan 8.190 nan 0.000 0.447 153 M N -0.230 119.277 119.600 -0.155 0.000 2.117 153 M HA -0.085 4.398 4.480 0.005 0.000 0.262 153 M C 2.217 178.622 176.300 0.174 0.000 1.065 153 M CA 2.114 57.413 55.300 -0.001 0.000 1.114 153 M CB -1.271 31.311 32.600 -0.030 0.000 1.361 153 M HN 0.414 nan 8.290 nan 0.000 0.408 154 A N -0.624 122.271 122.820 0.125 0.000 2.235 154 A HA 0.337 4.660 4.320 0.005 0.000 0.208 154 A C 1.506 179.127 177.584 0.063 0.000 1.172 154 A CA 0.973 53.090 52.037 0.133 0.000 0.786 154 A CB -0.895 18.165 19.000 0.100 0.000 0.804 154 A HN 0.692 nan 8.150 nan 0.000 0.479 155 G N -0.632 108.183 108.800 0.024 0.000 2.165 155 G HA2 -0.211 3.752 3.960 0.005 0.000 0.226 155 G HA3 -0.211 3.752 3.960 0.005 0.000 0.226 155 G C -0.089 174.809 174.900 -0.004 0.000 1.035 155 G CA 0.321 45.417 45.100 -0.006 0.000 0.744 155 G HN 0.576 nan 8.290 nan 0.000 0.501 156 K N 0.353 120.752 120.400 -0.001 0.000 2.156 156 K HA 0.569 4.892 4.320 0.005 0.000 0.254 156 K C 0.245 176.840 176.600 -0.007 0.000 0.950 156 K CA -0.615 55.672 56.287 0.001 0.000 0.849 156 K CB 1.419 33.927 32.500 0.012 0.000 1.100 156 K HN 0.092 nan 8.250 nan 0.000 0.434 157 S N 1.634 117.332 115.700 -0.005 0.000 2.466 157 S HA 0.006 4.479 4.470 0.005 0.000 0.286 157 S C -0.098 174.500 174.600 -0.003 0.000 1.221 157 S CA -0.528 57.668 58.200 -0.006 0.000 1.091 157 S CB 0.333 63.530 63.200 -0.004 0.000 0.956 157 S HN 0.380 nan 8.310 nan 0.000 0.501 158 V N 4.598 124.508 119.914 -0.007 0.000 2.530 158 V HA 0.542 4.665 4.120 0.005 0.000 0.282 158 V C 0.516 176.612 176.094 0.004 0.000 1.048 158 V CA -0.780 61.520 62.300 -0.001 0.000 0.997 158 V CB 0.633 32.452 31.823 -0.005 0.000 0.987 158 V HN 0.926 nan 8.190 nan 0.000 0.477 159 A N 8.533 131.357 122.820 0.008 0.000 2.524 159 A HA 0.514 4.837 4.320 0.005 0.000 0.250 159 A C -2.060 175.531 177.584 0.012 0.000 1.078 159 A CA -0.851 51.191 52.037 0.009 0.000 0.761 159 A CB -0.528 18.479 19.000 0.010 0.000 1.012 159 A HN 0.860 nan 8.150 nan 0.000 0.500 160 P HA 0.446 nan 4.420 nan 0.000 0.268 160 P C -0.064 177.245 177.300 0.015 0.000 1.208 160 P CA 0.639 63.746 63.100 0.011 0.000 0.777 160 P CB 0.880 32.583 31.700 0.005 0.000 0.875 161 A N 0.755 123.587 122.820 0.019 0.000 2.522 161 A HA 0.643 4.966 4.320 0.005 0.000 0.291 161 A C -1.141 176.459 177.584 0.025 0.000 1.039 161 A CA -0.282 51.769 52.037 0.022 0.000 0.643 161 A CB 0.525 19.542 19.000 0.028 0.000 1.310 161 A HN 0.558 nan 8.150 nan 0.000 0.436 162 S N -1.226 114.489 115.700 0.025 0.000 2.618 162 S HA 0.928 5.401 4.470 0.005 0.000 0.277 162 S C -0.133 174.485 174.600 0.029 0.000 1.138 162 S CA -0.157 58.057 58.200 0.023 0.000 0.844 162 S CB 0.948 64.155 63.200 0.011 0.000 1.127 162 S HN 2.769 nan 8.310 nan 0.000 0.474 163 c N -0.781 117.837 118.600 0.030 0.000 3.253 163 c HA 0.556 5.129 4.570 0.005 0.000 0.361 163 c C 0.652 174.759 174.090 0.029 0.000 1.498 163 c CA -0.163 56.187 56.329 0.035 0.000 1.163 163 c CB 0.443 42.985 42.510 0.053 0.000 1.687 163 c HN 0.936 nan 8.230 nan 0.000 0.430 164 D N 0.384 120.805 120.400 0.035 0.000 2.378 164 D HA -0.021 4.622 4.640 0.005 0.000 0.222 164 D C 0.440 176.759 176.300 0.033 0.000 0.980 164 D CA 0.856 54.875 54.000 0.031 0.000 0.907 164 D CB 0.240 41.061 40.800 0.036 0.000 0.899 164 D HN 0.452 nan 8.370 nan 0.000 0.527 165 V N 1.828 121.767 119.914 0.043 0.000 2.479 165 V HA 0.006 4.129 4.120 0.005 0.000 0.281 165 V C 0.360 176.418 176.094 -0.059 0.000 1.031 165 V CA 0.046 62.362 62.300 0.025 0.000 1.038 165 V CB 1.360 33.235 31.823 0.087 0.000 0.981 165 V HN 0.021 nan 8.190 nan 0.000 0.478 166 D N 5.032 125.370 120.400 -0.103 0.000 2.472 166 D HA 0.268 4.911 4.640 0.005 0.000 0.234 166 D C 1.016 177.148 176.300 -0.281 0.000 1.088 166 D CA -0.494 53.426 54.000 -0.134 0.000 0.882 166 D CB 1.212 41.979 40.800 -0.054 0.000 1.037 166 D HN 0.273 nan 8.370 nan 0.000 0.520 167 I N 2.311 122.657 120.570 -0.374 0.000 2.399 167 I HA -0.276 3.898 4.170 0.005 0.000 0.254 167 I C 2.340 178.312 176.117 -0.242 0.000 1.146 167 I CA 0.793 61.789 61.300 -0.508 0.000 1.412 167 I CB -1.220 36.554 38.000 -0.377 0.000 1.076 167 I HN 0.359 nan 8.210 nan 0.000 0.432 168 A N 0.646 123.386 122.820 -0.134 0.000 1.948 168 A HA -0.232 4.091 4.320 0.005 0.000 0.220 168 A C 2.005 179.638 177.584 0.083 0.000 1.177 168 A CA 1.989 54.018 52.037 -0.013 0.000 0.636 168 A CB -0.531 18.457 19.000 -0.020 0.000 0.815 168 A HN 0.403 nan 8.150 nan 0.000 0.449 169 D N -1.091 119.348 120.400 0.065 0.000 2.144 169 D HA -0.107 4.536 4.640 0.005 0.000 0.200 169 D C 1.659 178.126 176.300 0.279 0.000 0.978 169 D CA 1.301 55.394 54.000 0.154 0.000 0.833 169 D CB -0.502 40.392 40.800 0.158 0.000 0.961 169 D HN 0.749 nan 8.370 nan 0.000 0.470 170 H N -1.010 118.109 119.070 0.082 0.000 2.357 170 H HA -0.140 4.418 4.556 0.004 0.000 0.301 170 H C 1.987 177.526 175.328 0.352 0.000 1.082 170 H CA 0.772 56.931 56.048 0.186 0.000 1.342 170 H CB 0.038 29.813 29.762 0.021 0.000 1.389 170 H HN 0.141 nan 8.280 nan 0.000 0.511 171 Y N 1.697 122.114 120.300 0.195 0.000 2.145 171 Y HA -0.201 4.351 4.550 0.004 0.000 0.286 171 Y C 2.648 178.612 175.900 0.106 0.000 1.145 171 Y CA 1.068 59.182 58.100 0.024 0.000 1.148 171 Y CB -0.557 37.770 38.460 -0.222 0.000 0.981 171 Y HN 0.135 nan 8.280 nan 0.000 0.507 172 A N 0.138 123.008 122.820 0.084 0.000 1.883 172 A HA -0.218 4.105 4.320 0.005 0.000 0.217 172 A C 2.212 179.789 177.584 -0.011 0.000 1.186 172 A CA 1.915 53.947 52.037 -0.009 0.000 0.624 172 A CB -1.336 17.699 19.000 0.058 0.000 0.822 172 A HN 0.545 nan 8.150 nan 0.000 0.444 173 L N 0.129 121.403 121.223 0.086 0.000 2.017 173 L HA -0.022 4.321 4.340 0.005 0.000 0.208 173 L C 2.416 179.256 176.870 -0.050 0.000 1.073 173 L CA 2.433 57.323 54.840 0.083 0.000 0.745 173 L CB -1.213 40.970 42.059 0.206 0.000 0.894 173 L HN 0.309 nan 8.230 nan 0.000 0.432 174 G N -0.889 107.835 108.800 -0.126 0.000 2.459 174 G HA2 -0.239 3.724 3.960 0.005 0.000 0.217 174 G HA3 -0.239 3.724 3.960 0.005 0.000 0.217 174 G C 1.553 176.189 174.900 -0.439 0.000 1.183 174 G CA 1.302 45.937 45.100 -0.775 0.000 0.776 174 G HN 0.344 nan 8.290 nan 0.000 0.552 175 V N 0.709 120.511 119.914 -0.185 0.000 2.282 175 V HA -0.315 3.808 4.120 0.005 0.000 0.249 175 V C 2.923 178.921 176.094 -0.160 0.000 1.057 175 V CA 2.476 64.665 62.300 -0.185 0.000 1.032 175 V CB -0.795 30.874 31.823 -0.257 0.000 0.645 175 V HN 0.463 nan 8.190 nan 0.000 0.447 176 Q N -0.457 119.264 119.800 -0.132 0.000 2.084 176 Q HA -0.150 4.193 4.340 0.005 0.000 0.202 176 Q C 2.199 178.138 176.000 -0.100 0.000 0.978 176 Q CA 1.493 57.242 55.803 -0.090 0.000 0.844 176 Q CB -0.274 28.428 28.738 -0.059 0.000 0.898 176 Q HN 0.552 nan 8.270 nan 0.000 0.426 177 L N -0.848 120.288 121.223 -0.145 0.000 2.456 177 L HA -0.007 4.336 4.340 0.005 0.000 0.224 177 L C 1.149 177.929 176.870 -0.151 0.000 1.148 177 L CA 0.672 55.429 54.840 -0.138 0.000 0.825 177 L CB -0.169 41.792 42.059 -0.164 0.000 0.937 177 L HN 0.510 nan 8.230 nan 0.000 0.450 178 G N -0.514 108.179 108.800 -0.180 0.000 2.138 178 G HA2 -0.217 3.746 3.960 0.005 0.000 0.193 178 G HA3 -0.217 3.746 3.960 0.005 0.000 0.193 178 G C 0.142 174.911 174.900 -0.218 0.000 0.998 178 G CA -0.209 44.802 45.100 -0.148 0.000 0.668 178 G HN 0.031 nan 8.290 nan 0.000 0.516 179 V N 2.066 121.749 119.914 -0.386 0.000 2.458 179 V HA 0.357 4.480 4.120 0.005 0.000 0.287 179 V C 1.412 177.286 176.094 -0.366 0.000 1.009 179 V CA 1.388 63.360 62.300 -0.547 0.000 1.091 179 V CB 1.064 32.182 31.823 -1.175 0.000 0.960 179 V HN 1.033 nan 8.190 nan 0.000 0.476 180 S N 2.764 118.327 115.700 -0.228 0.000 2.624 180 S HA 0.658 5.131 4.470 0.005 0.000 0.246 180 S C 0.330 174.902 174.600 -0.048 0.000 1.072 180 S CA 0.064 58.210 58.200 -0.090 0.000 1.045 180 S CB 0.570 63.736 63.200 -0.056 0.000 0.851 180 S HN 1.445 nan 8.310 nan 0.000 0.480 181 G N 0.722 109.468 108.800 -0.090 0.000 2.352 181 G HA2 0.394 4.357 3.960 0.005 0.000 0.302 181 G HA3 0.394 4.357 3.960 0.005 0.000 0.302 181 G C -0.980 173.902 174.900 -0.029 0.000 1.370 181 G CA -0.182 44.920 45.100 0.004 0.000 0.918 181 G HN 0.875 nan 8.290 nan 0.000 0.610 182 T N -0.740 113.860 114.554 0.077 0.000 2.900 182 T HA 0.864 5.217 4.350 0.005 0.000 0.295 182 T C -2.948 171.836 174.700 0.141 0.000 1.044 182 T CA -1.578 60.592 62.100 0.117 0.000 0.995 182 T CB 2.897 71.898 68.868 0.222 0.000 1.072 182 T HN 0.597 nan 8.240 nan 0.000 0.473 183 P HA 0.543 nan 4.420 nan 0.000 0.277 183 P C -1.237 176.116 177.300 0.089 0.000 1.240 183 P CA -0.528 62.675 63.100 0.172 0.000 0.798 183 P CB 0.987 32.828 31.700 0.234 0.000 0.979 184 A N 2.496 125.374 122.820 0.097 0.000 2.343 184 A HA 0.537 4.860 4.320 0.005 0.000 0.308 184 A C -0.622 177.034 177.584 0.120 0.000 1.092 184 A CA -0.681 51.378 52.037 0.037 0.000 0.751 184 A CB 1.135 20.082 19.000 -0.088 0.000 1.203 184 A HN 0.301 nan 8.150 nan 0.000 0.452 185 V N 2.721 122.666 119.914 0.052 0.000 2.439 185 V HA 0.414 4.537 4.120 0.005 0.000 0.282 185 V C -0.121 176.016 176.094 0.072 0.000 1.039 185 V CA -0.450 61.882 62.300 0.053 0.000 0.913 185 V CB 1.458 33.275 31.823 -0.009 0.000 0.983 185 V HN 0.608 nan 8.190 nan 0.000 0.460 186 V N 6.457 126.429 119.914 0.097 0.000 2.357 186 V HA 0.410 4.533 4.120 0.005 0.000 0.284 186 V C 0.139 176.253 176.094 0.034 0.000 1.018 186 V CA -0.455 61.901 62.300 0.094 0.000 0.841 186 V CB 1.421 33.351 31.823 0.178 0.000 0.991 186 V HN 0.639 nan 8.190 nan 0.000 0.437 187 L N 3.433 124.659 121.223 0.005 0.000 2.466 187 L HA 0.227 4.570 4.340 0.005 0.000 0.257 187 L C 1.867 178.736 176.870 -0.002 0.000 1.189 187 L CA 0.003 54.818 54.840 -0.042 0.000 0.813 187 L CB 0.950 42.908 42.059 -0.167 0.000 1.118 187 L HN 0.827 nan 8.230 nan 0.000 0.471 188 S N -0.201 115.501 115.700 0.004 0.000 2.528 188 S HA -0.147 4.326 4.470 0.005 0.000 0.244 188 S C 1.069 175.692 174.600 0.040 0.000 0.982 188 S CA 1.076 59.291 58.200 0.026 0.000 0.953 188 S CB -0.528 62.694 63.200 0.037 0.000 0.754 188 S HN 0.872 nan 8.310 nan 0.000 0.529 189 N N 0.366 119.098 118.700 0.053 0.000 2.205 189 N HA 0.227 4.970 4.740 0.005 0.000 0.201 189 N C 1.205 176.751 175.510 0.059 0.000 1.128 189 N CA 0.679 53.770 53.050 0.069 0.000 0.867 189 N CB 0.084 38.642 38.487 0.117 0.000 0.996 189 N HN 0.575 nan 8.380 nan 0.000 0.503 190 G N -0.158 108.672 108.800 0.049 0.000 2.213 190 G HA2 -0.247 3.716 3.960 0.005 0.000 0.226 190 G HA3 -0.247 3.716 3.960 0.005 0.000 0.226 190 G C -0.029 174.901 174.900 0.049 0.000 0.992 190 G CA 0.226 45.353 45.100 0.045 0.000 0.632 190 G HN 0.408 nan 8.290 nan 0.000 0.511 191 T N 1.812 116.406 114.554 0.067 0.000 2.867 191 T HA 0.399 4.752 4.350 0.005 0.000 0.297 191 T C 0.176 174.912 174.700 0.060 0.000 0.989 191 T CA 0.331 62.482 62.100 0.086 0.000 1.159 191 T CB 1.666 70.619 68.868 0.142 0.000 0.928 191 T HN 0.611 nan 8.240 nan 0.000 0.538 192 L N 5.884 127.138 121.223 0.052 0.000 2.264 192 L HA 0.497 4.841 4.340 0.005 0.000 0.289 192 L C -0.663 176.219 176.870 0.020 0.000 1.044 192 L CA -0.174 54.679 54.840 0.022 0.000 0.807 192 L CB 0.991 43.036 42.059 -0.023 0.000 1.192 192 L HN 0.438 nan 8.230 nan 0.000 0.425 193 V N 7.366 127.280 119.914 0.000 0.000 2.289 193 V HA 0.380 4.503 4.120 0.005 0.000 0.272 193 V C -2.161 173.877 176.094 -0.093 0.000 1.026 193 V CA -1.387 60.883 62.300 -0.051 0.000 0.807 193 V CB 0.905 32.675 31.823 -0.088 0.000 1.044 193 V HN 0.717 nan 8.190 nan 0.000 0.443 194 P HA 0.491 nan 4.420 nan 0.000 0.271 194 P C 0.421 177.653 177.300 -0.114 0.000 1.216 194 P CA 0.851 63.894 63.100 -0.095 0.000 0.776 194 P CB 0.852 32.496 31.700 -0.092 0.000 0.881 195 G N 1.173 109.919 108.800 -0.090 0.000 2.539 195 G HA2 -0.027 3.936 3.960 0.005 0.000 0.686 195 G HA3 -0.027 3.936 3.960 0.005 0.000 0.686 195 G C -1.867 173.000 174.900 -0.055 0.000 1.258 195 G CA -1.008 44.027 45.100 -0.108 0.000 0.846 195 G HN 0.468 nan 8.290 nan 0.000 0.647 196 Y N 1.316 121.509 120.300 -0.179 0.000 2.304 196 Y HA 0.697 5.250 4.550 0.005 0.000 0.328 196 Y C 0.341 176.223 175.900 -0.029 0.000 1.123 196 Y CA -0.190 57.879 58.100 -0.052 0.000 1.218 196 Y CB 1.145 39.618 38.460 0.022 0.000 1.207 196 Y HN 0.657 nan 8.280 nan 0.000 0.495 197 Q N 7.665 126.982 119.800 -0.805 0.000 2.285 197 Q HA 0.366 4.709 4.340 0.005 0.000 0.269 197 Q C -2.725 172.862 176.000 -0.690 0.000 1.030 197 Q CA -2.300 53.093 55.803 -0.684 0.000 0.788 197 Q CB 2.409 30.959 28.738 -0.314 0.000 1.266 197 Q HN 0.525 nan 8.270 nan 0.000 0.438 198 P HA 0.015 nan 4.420 nan 0.000 0.270 198 P C -2.033 175.172 177.300 -0.158 0.000 1.223 198 P CA -0.934 62.030 63.100 -0.227 0.000 0.785 198 P CB 0.285 31.933 31.700 -0.087 0.000 0.923 199 P HA -0.256 nan 4.420 nan 0.000 0.217 199 P C 1.209 178.420 177.300 -0.147 0.000 1.162 199 P CA 2.205 64.996 63.100 -0.515 0.000 0.901 199 P CB -0.122 31.152 31.700 -0.710 0.000 0.793 200 K N -0.595 119.735 120.400 -0.117 0.000 2.009 200 K HA -0.191 4.132 4.320 0.005 0.000 0.210 200 K C 2.115 178.707 176.600 -0.013 0.000 1.049 200 K CA 1.718 57.977 56.287 -0.047 0.000 0.929 200 K CB -0.471 32.006 32.500 -0.039 0.000 0.714 200 K HN 0.129 nan 8.250 nan 0.000 0.440 201 E N 0.619 120.804 120.200 -0.024 0.000 2.077 201 E HA -0.199 4.154 4.350 0.005 0.000 0.193 201 E C 1.855 178.480 176.600 0.041 0.000 0.989 201 E CA 1.238 57.637 56.400 -0.003 0.000 0.800 201 E CB -0.137 29.535 29.700 -0.047 0.000 0.746 201 E HN 0.153 nan 8.360 nan 0.000 0.452 202 M N 0.951 120.572 119.600 0.035 0.000 2.080 202 M HA -0.211 4.272 4.480 0.005 0.000 0.260 202 M C 1.944 178.309 176.300 0.109 0.000 1.068 202 M CA 1.735 57.094 55.300 0.098 0.000 1.109 202 M CB -0.166 32.554 32.600 0.199 0.000 1.342 202 M HN -0.100 nan 8.290 nan 0.000 0.405 203 K N 0.085 120.529 120.400 0.074 0.000 2.032 203 K HA -0.212 4.111 4.320 0.005 0.000 0.209 203 K C 1.936 178.552 176.600 0.027 0.000 1.048 203 K CA 2.110 58.422 56.287 0.041 0.000 0.927 203 K CB -0.592 31.944 32.500 0.060 0.000 0.712 203 K HN 0.438 nan 8.250 nan 0.000 0.441 204 E N -0.370 119.862 120.200 0.054 0.000 2.077 204 E HA -0.157 4.196 4.350 0.005 0.000 0.193 204 E C 1.807 178.444 176.600 0.060 0.000 0.989 204 E CA 1.281 57.713 56.400 0.054 0.000 0.800 204 E CB -0.542 29.192 29.700 0.057 0.000 0.746 204 E HN 0.369 nan 8.360 nan 0.000 0.452 205 F N 0.572 120.499 119.950 -0.039 0.000 2.102 205 F HA -0.109 4.420 4.527 0.004 0.000 0.298 205 F C 1.821 177.596 175.800 -0.042 0.000 1.105 205 F CA 1.487 59.467 58.000 -0.033 0.000 1.239 205 F CB -0.317 38.653 39.000 -0.050 0.000 0.991 205 F HN 0.045 nan 8.300 nan 0.000 0.474 206 L N -0.044 121.053 121.223 -0.211 0.000 2.046 206 L HA -0.230 4.113 4.340 0.005 0.000 0.208 206 L C 2.258 178.971 176.870 -0.262 0.000 1.077 206 L CA 1.490 56.062 54.840 -0.447 0.000 0.747 206 L CB -0.931 40.606 42.059 -0.869 0.000 0.896 206 L HN 0.102 nan 8.230 nan 0.000 0.432 207 D N -0.141 120.195 120.400 -0.106 0.000 2.104 207 D HA -0.173 4.470 4.640 0.005 0.000 0.194 207 D C 2.189 178.486 176.300 -0.006 0.000 0.994 207 D CA 1.102 55.142 54.000 0.068 0.000 0.830 207 D CB -0.118 40.733 40.800 0.084 0.000 0.959 207 D HN 0.266 nan 8.370 nan 0.000 0.452 208 E N 0.070 120.226 120.200 -0.074 0.000 2.150 208 E HA -0.156 4.197 4.350 0.005 0.000 0.193 208 E C 2.029 178.541 176.600 -0.147 0.000 0.985 208 E CA 0.507 56.852 56.400 -0.092 0.000 0.814 208 E CB -0.448 29.203 29.700 -0.082 0.000 0.752 208 E HN 0.538 nan 8.360 nan 0.000 0.466 209 H N 1.139 119.996 119.070 -0.355 0.000 2.389 209 H HA -0.055 4.504 4.556 0.005 0.000 0.299 209 H C 1.748 176.977 175.328 -0.165 0.000 1.081 209 H CA 1.237 57.071 56.048 -0.356 0.000 1.345 209 H CB 0.510 29.921 29.762 -0.584 0.000 1.393 209 H HN 0.091 nan 8.280 nan 0.000 0.520 210 Q N 1.058 120.870 119.800 0.020 0.000 2.020 210 Q HA -0.125 4.218 4.340 0.005 0.000 0.202 210 Q C 2.406 178.372 176.000 -0.058 0.000 0.982 210 Q CA 1.245 57.071 55.803 0.039 0.000 0.838 210 Q CB -0.183 28.623 28.738 0.114 0.000 0.899 210 Q HN 0.526 nan 8.270 nan 0.000 0.423 211 K N 0.236 120.603 120.400 -0.054 0.000 2.026 211 K HA -0.048 4.275 4.320 0.005 0.000 0.208 211 K C 2.187 178.732 176.600 -0.091 0.000 1.048 211 K CA 1.296 57.548 56.287 -0.058 0.000 0.929 211 K CB -0.157 32.319 32.500 -0.040 0.000 0.713 211 K HN 0.172 nan 8.250 nan 0.000 0.439 212 M N 0.324 119.843 119.600 -0.135 0.000 2.374 212 M HA -0.090 4.394 4.480 0.005 0.000 0.264 212 M C 1.427 177.618 176.300 -0.181 0.000 1.067 212 M CA 1.222 56.435 55.300 -0.146 0.000 1.103 212 M CB -0.081 32.424 32.600 -0.158 0.000 1.402 212 M HN 0.103 nan 8.290 nan 0.000 0.444 213 T N -1.245 113.159 114.554 -0.250 0.000 3.037 213 T HA 0.045 4.398 4.350 0.005 0.000 0.252 213 T C 1.793 176.423 174.700 -0.116 0.000 1.073 213 T CA 0.764 62.725 62.100 -0.232 0.000 1.091 213 T CB 0.305 68.946 68.868 -0.379 0.000 0.935 213 T HN 0.299 nan 8.240 nan 0.000 0.488 214 S N 0.443 116.088 115.700 -0.092 0.000 2.339 214 S HA 0.447 4.920 4.470 0.005 0.000 0.189 214 S C 1.392 175.966 174.600 -0.044 0.000 0.966 214 S CA 0.960 59.130 58.200 -0.051 0.000 0.925 214 S CB -0.168 63.010 63.200 -0.036 0.000 0.890 214 S HN 0.601 nan 8.310 nan 0.000 0.539 215 G N 1.318 110.094 108.800 -0.041 0.000 2.334 215 G HA2 0.106 4.069 3.960 0.005 0.000 0.222 215 G HA3 0.106 4.069 3.960 0.005 0.000 0.222 215 G C -0.503 174.382 174.900 -0.026 0.000 1.077 215 G CA -0.471 44.609 45.100 -0.033 0.000 0.861 215 G HN 0.519 nan 8.290 nan 0.000 0.508 216 K N 0.000 120.385 120.400 -0.025 0.000 2.780 216 K HA 0.000 4.323 4.320 0.005 0.000 0.191 216 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 216 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 216 K HN 0.000 nan 8.250 nan 0.000 0.543