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 1g0u_1_F DATA FIRST_RESID 7 DATA SEQUENCE GYDLSNSVFS PDGRNFQVEY AVKAVENGTT SIGIKCNDGV VFAVEKLITS DATA SEQUENCE KLLVPQKNVK IQVVDRHIGC VYSGLIPDGR HLVNRGREEA ASFKKLYKTP DATA SEQUENCE IPIPAFADRL GQYVQAHTLY NSVRPFGVST IFGGVDKNGA HLYMLEPSGS DATA SEQUENCE YWGYKGAATG KGRQSAKAEL EKLGXXXLSA REAVKQAAKI IYLXAHEDNK DATA SEQUENCE DFELEISWCS LNGLHKFVKG DLLQEAIDFA QKEIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.738 174.900 -0.270 0.000 0.946 7 G CA 0.000 44.950 45.100 -0.251 0.000 0.502 8 Y N 2.157 122.442 120.300 -0.025 0.000 2.502 8 Y HA 0.159 4.709 4.550 -0.000 0.000 0.295 8 Y C 1.558 177.490 175.900 0.053 0.000 1.193 8 Y CA 0.722 58.848 58.100 0.044 0.000 1.295 8 Y CB 0.426 38.968 38.460 0.136 0.000 1.059 8 Y HN 0.311 nan 8.280 nan 0.000 0.514 9 D N -1.597 118.835 120.400 0.053 0.000 2.501 9 D HA 0.085 4.724 4.640 -0.000 0.000 0.224 9 D C 0.917 177.263 176.300 0.077 0.000 1.202 9 D CA 0.160 54.181 54.000 0.035 0.000 0.829 9 D CB -0.609 40.123 40.800 -0.113 0.000 1.023 9 D HN 0.339 nan 8.370 nan 0.000 0.499 10 L N -0.598 120.650 121.223 0.042 0.000 2.408 10 L HA 0.240 4.580 4.340 -0.000 0.000 0.215 10 L C 0.500 177.384 176.870 0.023 0.000 1.081 10 L CA 0.354 55.214 54.840 0.034 0.000 0.840 10 L CB 0.199 42.256 42.059 -0.003 0.000 1.002 10 L HN -0.148 nan 8.230 nan 0.000 0.468 11 S N -0.369 115.342 115.700 0.017 0.000 2.513 11 S HA 0.240 4.710 4.470 -0.000 0.000 0.299 11 S C 0.450 175.046 174.600 -0.006 0.000 1.087 11 S CA -0.670 57.532 58.200 0.003 0.000 1.012 11 S CB 2.234 65.433 63.200 -0.001 0.000 1.044 11 S HN 0.082 nan 8.310 nan 0.000 0.485 12 N N 2.686 121.370 118.700 -0.026 0.000 2.006 12 N HA -0.153 4.587 4.740 -0.000 0.000 0.196 12 N C 1.767 177.215 175.510 -0.104 0.000 1.070 12 N CA 2.409 55.425 53.050 -0.057 0.000 0.859 12 N CB -0.706 37.746 38.487 -0.059 0.000 1.060 12 N HN 0.667 nan 8.380 nan 0.000 0.424 13 S N -0.008 115.616 115.700 -0.126 0.000 2.559 13 S HA -0.045 4.425 4.470 -0.000 0.000 0.250 13 S C 0.850 175.293 174.600 -0.262 0.000 0.977 13 S CA 0.103 58.170 58.200 -0.222 0.000 0.958 13 S CB -0.978 62.099 63.200 -0.204 0.000 0.751 13 S HN 0.153 nan 8.310 nan 0.000 0.534 14 V N 2.511 122.350 119.914 -0.124 0.000 2.529 14 V HA 0.203 4.323 4.120 -0.000 0.000 0.292 14 V C 0.093 176.177 176.094 -0.017 0.000 1.028 14 V CA -0.301 61.987 62.300 -0.019 0.000 1.074 14 V CB -0.704 31.188 31.823 0.116 0.000 0.958 14 V HN 0.301 nan 8.190 nan 0.000 0.481 15 F N 4.021 124.008 119.950 0.061 0.000 2.424 15 F HA 0.367 4.894 4.527 -0.000 0.000 0.356 15 F C 1.100 176.892 175.800 -0.012 0.000 1.110 15 F CA -0.225 57.777 58.000 0.002 0.000 1.161 15 F CB 1.296 40.283 39.000 -0.022 0.000 1.115 15 F HN 0.686 nan 8.300 nan 0.000 0.507 16 S N 4.453 120.245 115.700 0.154 0.000 2.626 16 S HA 0.257 4.727 4.470 -0.000 0.000 0.257 16 S C -1.867 172.588 174.600 -0.242 0.000 1.288 16 S CA -0.916 57.220 58.200 -0.107 0.000 0.980 16 S CB 0.724 64.004 63.200 0.134 0.000 0.975 16 S HN 0.403 nan 8.310 nan 0.000 0.577 17 P HA 0.055 nan 4.420 nan 0.000 0.230 17 P C 0.001 177.221 177.300 -0.134 0.000 1.158 17 P CA 0.784 63.735 63.100 -0.247 0.000 0.769 17 P CB -0.121 31.436 31.700 -0.239 0.000 0.807 18 D N -2.195 118.143 120.400 -0.103 0.000 2.363 18 D HA 0.184 4.824 4.640 -0.000 0.000 0.214 18 D C 1.133 177.377 176.300 -0.094 0.000 1.093 18 D CA 0.003 53.954 54.000 -0.081 0.000 0.837 18 D CB -0.639 40.130 40.800 -0.051 0.000 0.948 18 D HN 0.062 nan 8.370 nan 0.000 0.507 19 G N 1.316 110.061 108.800 -0.093 0.000 2.272 19 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.280 19 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.280 19 G C -0.101 174.830 174.900 0.052 0.000 1.067 19 G CA -0.235 44.818 45.100 -0.078 0.000 0.902 19 G HN 0.376 nan 8.290 nan 0.000 0.500 20 R N -0.560 119.939 120.500 -0.002 0.000 2.803 20 R HA 0.523 4.863 4.340 -0.000 0.000 0.276 20 R C -0.459 175.741 176.300 -0.167 0.000 0.978 20 R CA -1.058 54.953 56.100 -0.149 0.000 0.939 20 R CB 1.022 31.059 30.300 -0.438 0.000 1.179 20 R HN 0.121 nan 8.270 nan 0.000 0.472 21 N N 2.518 121.096 118.700 -0.204 0.000 2.527 21 N HA 0.081 4.821 4.740 -0.000 0.000 0.236 21 N C 0.059 175.414 175.510 -0.258 0.000 0.999 21 N CA -0.189 52.742 53.050 -0.199 0.000 0.935 21 N CB 0.425 38.788 38.487 -0.207 0.000 1.132 21 N HN 0.471 nan 8.380 nan 0.000 0.511 22 F N 1.565 121.398 119.950 -0.195 0.000 2.126 22 F HA -0.147 4.380 4.527 0.000 0.000 0.299 22 F C 2.345 177.761 175.800 -0.641 0.000 1.096 22 F CA 1.215 58.968 58.000 -0.412 0.000 1.255 22 F CB 0.091 38.849 39.000 -0.403 0.000 0.997 22 F HN 0.497 nan 8.300 nan 0.000 0.479 23 Q N 0.037 119.699 119.800 -0.229 0.000 2.135 23 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 23 Q C 2.597 178.535 176.000 -0.104 0.000 0.981 23 Q CA 1.314 57.012 55.803 -0.175 0.000 0.856 23 Q CB -0.889 27.814 28.738 -0.058 0.000 0.902 23 Q HN 0.310 nan 8.270 nan 0.000 0.425 24 V N 1.303 121.152 119.914 -0.108 0.000 2.261 24 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 24 V C 2.182 178.263 176.094 -0.021 0.000 1.047 24 V CA 1.946 64.215 62.300 -0.053 0.000 1.015 24 V CB -0.531 31.252 31.823 -0.067 0.000 0.642 24 V HN 0.398 nan 8.190 nan 0.000 0.446 25 E N -0.795 119.359 120.200 -0.076 0.000 2.130 25 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 25 E C 2.209 178.928 176.600 0.198 0.000 0.998 25 E CA 1.668 58.076 56.400 0.013 0.000 0.806 25 E CB -0.207 29.467 29.700 -0.044 0.000 0.738 25 E HN 0.669 nan 8.360 nan 0.000 0.459 26 Y N 0.161 120.521 120.300 0.099 0.000 2.293 26 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 26 Y C 2.360 178.295 175.900 0.058 0.000 1.137 26 Y CA 0.442 58.593 58.100 0.084 0.000 1.202 26 Y CB -1.086 37.423 38.460 0.082 0.000 0.990 26 Y HN 0.020 nan 8.280 nan 0.000 0.537 27 A N -0.068 122.871 122.820 0.199 0.000 1.940 27 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 27 A C 2.474 180.128 177.584 0.115 0.000 1.176 27 A CA 1.975 54.086 52.037 0.123 0.000 0.631 27 A CB -1.161 17.887 19.000 0.080 0.000 0.814 27 A HN 0.233 nan 8.150 nan 0.000 0.446 28 V N 0.461 120.446 119.914 0.118 0.000 2.392 28 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 28 V C 2.486 178.644 176.094 0.106 0.000 1.059 28 V CA 2.124 64.487 62.300 0.105 0.000 1.051 28 V CB -0.650 31.232 31.823 0.099 0.000 0.658 28 V HN 0.434 nan 8.190 nan 0.000 0.455 29 K N 0.628 121.102 120.400 0.125 0.000 2.057 29 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 29 K C 2.350 178.996 176.600 0.076 0.000 1.049 29 K CA 1.611 57.956 56.287 0.097 0.000 0.931 29 K CB -0.859 31.698 32.500 0.094 0.000 0.714 29 K HN 0.486 nan 8.250 nan 0.000 0.440 30 A N 1.205 124.073 122.820 0.080 0.000 1.940 30 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 30 A C 2.511 180.137 177.584 0.071 0.000 1.176 30 A CA 1.738 53.815 52.037 0.067 0.000 0.631 30 A CB -0.639 18.401 19.000 0.066 0.000 0.814 30 A HN 0.072 nan 8.150 nan 0.000 0.446 31 V N -0.030 119.932 119.914 0.081 0.000 2.244 31 V HA -0.267 3.853 4.120 -0.000 0.000 0.244 31 V C 2.358 178.498 176.094 0.077 0.000 1.042 31 V CA 2.171 64.523 62.300 0.085 0.000 1.006 31 V CB -1.025 30.852 31.823 0.090 0.000 0.641 31 V HN 0.630 nan 8.190 nan 0.000 0.446 32 E N 0.437 120.680 120.200 0.072 0.000 2.114 32 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 32 E C 2.063 178.695 176.600 0.054 0.000 1.008 32 E CA 1.451 57.889 56.400 0.062 0.000 0.810 32 E CB -0.396 29.340 29.700 0.060 0.000 0.739 32 E HN 0.613 nan 8.360 nan 0.000 0.456 33 N N 0.919 119.651 118.700 0.052 0.000 2.573 33 N HA -0.070 4.670 4.740 -0.000 0.000 0.187 33 N C 0.557 176.097 175.510 0.050 0.000 1.107 33 N CA 0.325 53.402 53.050 0.045 0.000 0.918 33 N CB 0.159 38.669 38.487 0.039 0.000 0.966 33 N HN 0.018 nan 8.380 nan 0.000 0.448 34 G N -0.554 108.283 108.800 0.061 0.000 2.535 34 G HA2 0.223 4.183 3.960 -0.000 0.000 0.303 34 G HA3 0.223 4.183 3.960 -0.000 0.000 0.303 34 G C -0.336 174.602 174.900 0.065 0.000 1.237 34 G CA -0.335 44.806 45.100 0.069 0.000 0.986 34 G HN 0.054 nan 8.290 nan 0.000 0.494 35 T N -0.383 114.211 114.554 0.067 0.000 2.856 35 T HA 0.264 4.614 4.350 -0.000 0.000 0.329 35 T C 0.797 175.531 174.700 0.056 0.000 1.094 35 T CA 0.585 62.719 62.100 0.058 0.000 1.112 35 T CB 0.638 69.538 68.868 0.054 0.000 1.009 35 T HN 0.555 nan 8.240 nan 0.000 0.550 36 T N 1.480 116.063 114.554 0.049 0.000 2.909 36 T HA 0.576 4.926 4.350 -0.000 0.000 0.286 36 T C -0.551 174.176 174.700 0.045 0.000 1.002 36 T CA -0.633 61.496 62.100 0.048 0.000 1.074 36 T CB 0.259 69.154 68.868 0.044 0.000 0.984 36 T HN 0.728 nan 8.240 nan 0.000 0.495 37 S N 3.719 119.447 115.700 0.047 0.000 2.550 37 S HA 0.801 5.271 4.470 -0.000 0.000 0.270 37 S C -0.863 173.769 174.600 0.054 0.000 1.145 37 S CA -0.922 57.306 58.200 0.046 0.000 0.852 37 S CB 1.105 64.326 63.200 0.036 0.000 1.119 37 S HN 1.039 nan 8.310 nan 0.000 0.465 38 I N -2.160 118.449 120.570 0.065 0.000 3.334 38 I HA 1.018 5.188 4.170 -0.000 0.000 0.316 38 I C -0.372 175.784 176.117 0.065 0.000 1.251 38 I CA -1.025 60.305 61.300 0.050 0.000 0.929 38 I CB 1.636 39.655 38.000 0.032 0.000 1.317 38 I HN 1.029 nan 8.210 nan 0.000 0.479 39 G N 1.593 110.389 108.800 -0.007 0.000 2.733 39 G HA2 0.736 4.696 3.960 -0.000 0.000 0.297 39 G HA3 0.736 4.696 3.960 -0.000 0.000 0.297 39 G C -1.735 173.080 174.900 -0.141 0.000 1.422 39 G CA -0.698 44.320 45.100 -0.136 0.000 0.942 39 G HN 0.666 nan 8.290 nan 0.000 0.510 40 I N 1.090 121.538 120.570 -0.204 0.000 2.468 40 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 40 I C 0.015 176.045 176.117 -0.146 0.000 1.039 40 I CA -0.800 60.425 61.300 -0.124 0.000 1.074 40 I CB 2.320 40.266 38.000 -0.091 0.000 1.228 40 I HN 0.408 nan 8.210 nan 0.000 0.436 41 K N 6.194 126.532 120.400 -0.103 0.000 2.322 41 K HA 0.404 4.724 4.320 -0.000 0.000 0.283 41 K C -0.024 176.536 176.600 -0.068 0.000 1.042 41 K CA -0.398 55.833 56.287 -0.093 0.000 0.958 41 K CB 0.872 33.328 32.500 -0.073 0.000 0.984 41 K HN 0.888 nan 8.250 nan 0.000 0.473 42 C N 2.019 121.285 119.300 -0.057 0.000 2.824 42 C HA 0.353 4.813 4.460 -0.000 0.000 0.405 42 C C 1.753 176.724 174.990 -0.031 0.000 2.178 42 C CA -0.080 58.917 59.018 -0.035 0.000 1.755 42 C CB -0.120 27.612 27.740 -0.013 0.000 2.291 42 C HN 1.052 nan 8.230 nan 0.000 0.462 43 N N 0.883 119.571 118.700 -0.019 0.000 2.244 43 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 43 N C 0.159 175.657 175.510 -0.021 0.000 1.016 43 N CA 1.682 54.720 53.050 -0.020 0.000 0.866 43 N CB -0.311 38.169 38.487 -0.012 0.000 0.980 43 N HN 0.899 nan 8.380 nan 0.000 0.430 44 D N -1.322 119.069 120.400 -0.016 0.000 2.996 44 D HA 0.299 4.939 4.640 -0.000 0.000 0.343 44 D C 0.087 176.380 176.300 -0.012 0.000 1.574 44 D CA -0.453 53.538 54.000 -0.016 0.000 0.773 44 D CB 0.384 41.173 40.800 -0.018 0.000 1.241 44 D HN 0.347 nan 8.370 nan 0.000 0.469 45 G N -0.730 108.065 108.800 -0.007 0.000 2.348 45 G HA2 0.574 4.534 3.960 -0.000 0.000 0.296 45 G HA3 0.574 4.534 3.960 -0.000 0.000 0.296 45 G C -1.671 173.223 174.900 -0.011 0.000 1.258 45 G CA -0.075 45.029 45.100 0.007 0.000 0.868 45 G HN 0.829 nan 8.290 nan 0.000 0.488 46 V N -3.014 116.887 119.914 -0.023 0.000 3.012 46 V HA 0.889 5.009 4.120 -0.000 0.000 0.307 46 V C -0.911 175.035 176.094 -0.247 0.000 1.166 46 V CA -0.952 61.233 62.300 -0.191 0.000 0.974 46 V CB 1.330 32.952 31.823 -0.335 0.000 1.040 46 V HN 1.056 nan 8.190 nan 0.000 0.428 47 V N 3.218 122.915 119.914 -0.363 0.000 2.715 47 V HA 0.724 4.844 4.120 -0.000 0.000 0.310 47 V C -0.827 174.982 176.094 -0.475 0.000 1.054 47 V CA -0.341 61.805 62.300 -0.256 0.000 0.928 47 V CB 1.870 33.614 31.823 -0.132 0.000 1.007 47 V HN 0.828 nan 8.190 nan 0.000 0.437 48 F N 1.825 121.769 119.950 -0.010 0.000 2.551 48 F HA 0.877 5.404 4.527 -0.000 0.000 0.316 48 F C 0.249 176.001 175.800 -0.079 0.000 1.089 48 F CA -0.534 57.450 58.000 -0.026 0.000 0.915 48 F CB 2.266 41.266 39.000 -0.001 0.000 1.186 48 F HN 0.625 nan 8.300 nan 0.000 0.456 49 A N 1.684 124.575 122.820 0.117 0.000 2.594 49 A HA 0.848 5.168 4.320 -0.000 0.000 0.295 49 A C -2.019 175.584 177.584 0.032 0.000 1.071 49 A CA -0.795 51.261 52.037 0.030 0.000 0.685 49 A CB 1.961 20.967 19.000 0.011 0.000 1.285 49 A HN 0.764 nan 8.150 nan 0.000 0.405 50 V N 0.556 120.471 119.914 0.002 0.000 3.147 50 V HA 0.629 4.749 4.120 -0.000 0.000 0.306 50 V C -0.948 175.153 176.094 0.011 0.000 1.209 50 V CA -0.473 61.830 62.300 0.004 0.000 1.023 50 V CB 2.007 33.810 31.823 -0.034 0.000 1.059 50 V HN 1.089 nan 8.190 nan 0.000 0.435 51 E N 4.105 124.328 120.200 0.037 0.000 2.115 51 E HA 0.392 4.742 4.350 -0.000 0.000 0.282 51 E C -0.933 175.692 176.600 0.041 0.000 0.987 51 E CA -0.567 55.880 56.400 0.079 0.000 0.797 51 E CB 0.958 30.698 29.700 0.067 0.000 1.086 51 E HN 0.569 nan 8.360 nan 0.000 0.397 52 K N 5.262 125.673 120.400 0.019 0.000 2.292 52 K HA 0.292 4.612 4.320 -0.000 0.000 0.270 52 K C -0.380 176.236 176.600 0.027 0.000 1.062 52 K CA -0.473 55.820 56.287 0.010 0.000 0.916 52 K CB 1.060 33.551 32.500 -0.016 0.000 1.166 52 K HN 0.521 nan 8.250 nan 0.000 0.458 53 L N 5.096 126.342 121.223 0.039 0.000 2.418 53 L HA 0.187 4.527 4.340 -0.000 0.000 0.274 53 L C 0.334 177.232 176.870 0.047 0.000 1.135 53 L CA -0.202 54.669 54.840 0.051 0.000 0.870 53 L CB 0.218 42.311 42.059 0.057 0.000 1.154 53 L HN 0.516 nan 8.230 nan 0.000 0.462 54 I N 3.620 124.223 120.570 0.054 0.000 2.227 54 I HA 0.001 4.171 4.170 -0.000 0.000 0.297 54 I C 1.372 177.517 176.117 0.047 0.000 1.173 54 I CA -0.113 61.214 61.300 0.044 0.000 1.356 54 I CB 0.296 38.322 38.000 0.042 0.000 1.485 54 I HN 0.694 nan 8.210 nan 0.000 0.604 55 T N 1.647 116.226 114.554 0.041 0.000 2.760 55 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 55 T C 0.849 175.570 174.700 0.034 0.000 1.047 55 T CA 1.525 63.648 62.100 0.038 0.000 1.139 55 T CB -0.105 68.783 68.868 0.034 0.000 0.855 55 T HN 0.654 nan 8.240 nan 0.000 0.471 56 S N -1.494 114.225 115.700 0.032 0.000 2.578 56 S HA 0.301 4.771 4.470 -0.000 0.000 0.272 56 S C 0.080 174.695 174.600 0.025 0.000 1.145 56 S CA -0.901 57.316 58.200 0.028 0.000 0.835 56 S CB 1.103 64.318 63.200 0.024 0.000 1.104 56 S HN -0.125 nan 8.310 nan 0.000 0.458 57 K N 1.439 121.853 120.400 0.024 0.000 2.211 57 K HA 0.007 4.327 4.320 -0.000 0.000 0.204 57 K C 1.641 178.251 176.600 0.017 0.000 1.047 57 K CA 1.160 57.460 56.287 0.020 0.000 0.935 57 K CB -0.604 31.907 32.500 0.019 0.000 0.728 57 K HN 0.656 nan 8.250 nan 0.000 0.452 58 L N 0.931 122.164 121.223 0.017 0.000 2.549 58 L HA -0.122 4.218 4.340 -0.000 0.000 0.230 58 L C 0.440 177.319 176.870 0.015 0.000 1.162 58 L CA -0.027 54.822 54.840 0.015 0.000 0.834 58 L CB -0.252 41.816 42.059 0.015 0.000 0.947 58 L HN 0.004 nan 8.230 nan 0.000 0.452 59 L N -0.169 121.064 121.223 0.016 0.000 2.367 59 L HA 0.111 4.451 4.340 -0.000 0.000 0.275 59 L C 0.092 176.970 176.870 0.012 0.000 1.129 59 L CA 0.288 55.138 54.840 0.015 0.000 0.839 59 L CB 1.170 43.239 42.059 0.017 0.000 1.133 59 L HN -0.268 nan 8.230 nan 0.000 0.453 60 V N 5.934 125.854 119.914 0.011 0.000 2.479 60 V HA 0.155 4.275 4.120 -0.000 0.000 0.281 60 V C -1.867 174.231 176.094 0.006 0.000 1.031 60 V CA -1.407 60.898 62.300 0.008 0.000 1.038 60 V CB 0.280 32.108 31.823 0.008 0.000 0.981 60 V HN 0.688 nan 8.190 nan 0.000 0.478 61 P HA 0.072 nan 4.420 nan 0.000 0.266 61 P C 0.071 177.371 177.300 -0.000 0.000 1.195 61 P CA 0.087 63.187 63.100 -0.001 0.000 0.768 61 P CB 0.205 31.904 31.700 -0.002 0.000 0.838 62 Q N 0.809 120.607 119.800 -0.003 0.000 2.434 62 Q HA -0.242 4.098 4.340 -0.000 0.000 0.299 62 Q C 0.478 176.486 176.000 0.013 0.000 1.286 62 Q CA 1.121 56.928 55.803 0.006 0.000 0.872 62 Q CB -1.321 27.420 28.738 0.005 0.000 1.193 62 Q HN 0.581 nan 8.270 nan 0.000 0.466 63 K N -0.245 120.163 120.400 0.013 0.000 2.380 63 K HA 0.149 4.469 4.320 -0.000 0.000 0.200 63 K C 0.638 177.250 176.600 0.020 0.000 1.201 63 K CA 0.034 56.328 56.287 0.012 0.000 0.916 63 K CB 0.313 32.818 32.500 0.008 0.000 1.187 63 K HN 0.220 nan 8.250 nan 0.000 0.498 64 N N 3.074 121.789 118.700 0.026 0.000 3.193 64 N HA 0.024 4.764 4.740 -0.000 0.000 0.312 64 N C -0.372 175.167 175.510 0.048 0.000 1.261 64 N CA 0.124 53.194 53.050 0.035 0.000 1.208 64 N CB 0.269 38.777 38.487 0.034 0.000 1.471 64 N HN -0.131 nan 8.380 nan 0.000 0.548 65 V N 1.590 121.540 119.914 0.060 0.000 2.644 65 V HA -0.123 3.997 4.120 -0.000 0.000 0.305 65 V C 1.405 177.555 176.094 0.094 0.000 1.053 65 V CA 0.878 63.242 62.300 0.107 0.000 1.186 65 V CB 0.664 32.563 31.823 0.126 0.000 0.895 65 V HN 0.437 nan 8.190 nan 0.000 0.490 66 K N 3.622 124.067 120.400 0.074 0.000 2.399 66 K HA 0.381 4.701 4.320 -0.000 0.000 0.196 66 K C 0.343 176.879 176.600 -0.107 0.000 1.103 66 K CA -0.035 56.244 56.287 -0.012 0.000 0.986 66 K CB 0.539 33.008 32.500 -0.052 0.000 0.952 66 K HN 0.526 nan 8.250 nan 0.000 0.541 67 I N 1.949 122.505 120.570 -0.023 0.000 2.638 67 I HA 0.046 4.216 4.170 -0.000 0.000 0.286 67 I C 0.063 176.224 176.117 0.074 0.000 1.088 67 I CA 0.050 61.288 61.300 -0.105 0.000 1.397 67 I CB 0.921 38.783 38.000 -0.230 0.000 1.414 67 I HN 0.101 nan 8.210 nan 0.000 0.566 68 Q N 3.155 122.924 119.800 -0.051 0.000 2.451 68 Q HA 0.595 4.935 4.340 -0.000 0.000 0.281 68 Q C -1.404 174.489 176.000 -0.178 0.000 1.099 68 Q CA -0.722 55.083 55.803 0.004 0.000 0.806 68 Q CB 3.460 32.221 28.738 0.038 0.000 1.419 68 Q HN 0.474 nan 8.270 nan 0.000 0.427 69 V N 1.322 121.144 119.914 -0.153 0.000 2.667 69 V HA 0.637 4.757 4.120 -0.000 0.000 0.308 69 V C -1.258 174.714 176.094 -0.202 0.000 1.048 69 V CA -0.493 61.624 62.300 -0.306 0.000 0.928 69 V CB 1.970 33.668 31.823 -0.209 0.000 1.004 69 V HN 0.544 nan 8.190 nan 0.000 0.444 70 V N 6.496 126.247 119.914 -0.271 0.000 2.487 70 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 70 V C 0.397 176.365 176.094 -0.210 0.000 1.028 70 V CA 0.376 62.516 62.300 -0.267 0.000 0.860 70 V CB 1.009 32.557 31.823 -0.457 0.000 0.991 70 V HN 1.205 nan 8.190 nan 0.000 0.427 71 D N 3.548 123.887 120.400 -0.102 0.000 3.955 71 D HA -0.253 4.387 4.640 -0.000 0.000 0.142 71 D C 0.970 177.289 176.300 0.031 0.000 0.877 71 D CA 2.151 56.147 54.000 -0.007 0.000 1.100 71 D CB -0.055 40.793 40.800 0.079 0.000 0.533 71 D HN 0.662 nan 8.370 nan 0.000 0.546 72 R N -0.993 119.582 120.500 0.125 0.000 2.544 72 R HA 0.102 4.442 4.340 -0.000 0.000 0.303 72 R C 1.174 177.601 176.300 0.210 0.000 0.939 72 R CA 0.549 56.717 56.100 0.113 0.000 1.102 72 R CB 0.346 30.677 30.300 0.051 0.000 1.440 72 R HN 0.457 nan 8.270 nan 0.000 0.532 73 H N -1.019 118.038 119.070 -0.022 0.000 3.058 73 H HA 0.360 4.916 4.556 -0.000 0.000 0.266 73 H C 0.203 175.543 175.328 0.020 0.000 1.135 73 H CA -0.405 55.657 56.048 0.023 0.000 1.174 73 H CB 0.337 30.103 29.762 0.007 0.000 1.581 73 H HN -0.029 nan 8.280 nan 0.000 0.553 74 I N 1.624 121.987 120.570 -0.345 0.000 2.404 74 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 74 I C 0.353 176.272 176.117 -0.331 0.000 0.992 74 I CA -0.980 60.074 61.300 -0.410 0.000 1.149 74 I CB 2.156 39.676 38.000 -0.800 0.000 1.315 74 I HN 0.236 nan 8.210 nan 0.000 0.446 75 G N 4.680 113.347 108.800 -0.222 0.000 2.388 75 G HA2 0.591 4.551 3.960 -0.000 0.000 0.330 75 G HA3 0.591 4.551 3.960 -0.000 0.000 0.330 75 G C -1.297 173.173 174.900 -0.718 0.000 1.142 75 G CA -0.233 44.487 45.100 -0.633 0.000 0.908 75 G HN 0.649 nan 8.290 nan 0.000 0.473 76 C N 0.861 119.790 119.300 -0.618 0.000 2.535 76 C HA 0.761 5.221 4.460 -0.000 0.000 0.319 76 C C -0.303 174.487 174.990 -0.334 0.000 1.171 76 C CA -0.645 58.176 59.018 -0.327 0.000 1.394 76 C CB 0.873 28.563 27.740 -0.082 0.000 1.990 76 C HN 0.634 nan 8.230 nan 0.000 0.466 77 V N 4.572 124.344 119.914 -0.236 0.000 2.888 77 V HA 0.860 4.980 4.120 -0.000 0.000 0.309 77 V C -1.702 174.317 176.094 -0.125 0.000 1.114 77 V CA -0.320 61.790 62.300 -0.317 0.000 0.940 77 V CB 2.188 33.899 31.823 -0.187 0.000 1.021 77 V HN 0.916 nan 8.190 nan 0.000 0.426 78 Y N 1.898 122.225 120.300 0.045 0.000 2.655 78 Y HA 0.894 5.444 4.550 -0.000 0.000 0.336 78 Y C -0.552 175.381 175.900 0.055 0.000 1.154 78 Y CA -1.376 56.759 58.100 0.057 0.000 1.055 78 Y CB 1.564 40.052 38.460 0.047 0.000 1.295 78 Y HN 0.400 nan 8.280 nan 0.000 0.465 79 S N -0.123 115.760 115.700 0.305 0.000 2.536 79 S HA 0.870 5.340 4.470 -0.000 0.000 0.287 79 S C 0.004 174.720 174.600 0.193 0.000 1.101 79 S CA -0.116 58.209 58.200 0.208 0.000 0.950 79 S CB 1.520 64.795 63.200 0.125 0.000 1.056 79 S HN 1.651 nan 8.310 nan 0.000 0.481 80 G N 1.332 110.229 108.800 0.162 0.000 2.217 80 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.173 80 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.173 80 G C -1.582 173.385 174.900 0.111 0.000 1.324 80 G CA -1.059 44.112 45.100 0.120 0.000 1.225 80 G HN 0.661 nan 8.290 nan 0.000 0.494 81 L N 2.603 123.876 121.223 0.083 0.000 2.433 81 L HA 0.199 4.539 4.340 -0.000 0.000 0.284 81 L C 2.022 178.931 176.870 0.065 0.000 1.120 81 L CA -0.892 53.987 54.840 0.065 0.000 0.879 81 L CB 0.405 42.488 42.059 0.040 0.000 1.232 81 L HN 0.428 nan 8.230 nan 0.000 0.454 82 I N 4.571 125.209 120.570 0.114 0.000 2.087 82 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 82 I C -0.005 176.149 176.117 0.062 0.000 1.054 82 I CA 1.745 63.149 61.300 0.172 0.000 1.311 82 I CB -2.109 36.005 38.000 0.192 0.000 1.024 82 I HN 0.462 nan 8.210 nan 0.000 0.402 83 P HA -0.166 nan 4.420 nan 0.000 0.216 83 P C 1.195 178.509 177.300 0.024 0.000 1.157 83 P CA 1.722 64.851 63.100 0.048 0.000 0.880 83 P CB -0.040 31.691 31.700 0.051 0.000 0.791 84 D N -1.336 119.069 120.400 0.009 0.000 2.182 84 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 84 D C 2.149 178.421 176.300 -0.046 0.000 0.986 84 D CA 1.611 55.647 54.000 0.060 0.000 0.847 84 D CB -1.013 39.845 40.800 0.097 0.000 0.942 84 D HN 0.155 nan 8.370 nan 0.000 0.467 85 G N 0.180 108.753 108.800 -0.379 0.000 2.414 85 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.215 85 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.215 85 G C 1.656 176.212 174.900 -0.575 0.000 1.188 85 G CA 0.330 44.818 45.100 -1.019 0.000 0.783 85 G HN 0.179 nan 8.290 nan 0.000 0.537 86 R N -0.532 119.814 120.500 -0.257 0.000 2.096 86 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 86 R C 2.285 178.600 176.300 0.024 0.000 1.139 86 R CA 1.827 57.924 56.100 -0.005 0.000 0.952 86 R CB -0.673 29.669 30.300 0.071 0.000 0.854 86 R HN 0.642 nan 8.270 nan 0.000 0.436 87 H N 0.350 119.407 119.070 -0.022 0.000 2.289 87 H HA -0.180 4.376 4.556 -0.000 0.000 0.296 87 H C 2.041 177.373 175.328 0.006 0.000 1.091 87 H CA 2.014 58.097 56.048 0.058 0.000 1.274 87 H CB -0.171 29.704 29.762 0.187 0.000 1.364 87 H HN 0.078 nan 8.280 nan 0.000 0.490 88 L N -0.084 121.199 121.223 0.100 0.000 2.043 88 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 88 L C 2.464 179.238 176.870 -0.159 0.000 1.075 88 L CA 1.359 56.119 54.840 -0.133 0.000 0.752 88 L CB -0.620 41.213 42.059 -0.376 0.000 0.891 88 L HN 0.289 nan 8.230 nan 0.000 0.432 89 V N -0.260 119.589 119.914 -0.107 0.000 2.307 89 V HA -0.327 3.793 4.120 -0.000 0.000 0.245 89 V C 2.206 178.253 176.094 -0.078 0.000 1.045 89 V CA 2.195 64.461 62.300 -0.057 0.000 1.024 89 V CB -0.756 31.083 31.823 0.027 0.000 0.651 89 V HN 0.573 nan 8.190 nan 0.000 0.449 90 N N -0.074 118.570 118.700 -0.093 0.000 2.060 90 N HA -0.303 4.437 4.740 -0.000 0.000 0.195 90 N C 2.020 177.432 175.510 -0.165 0.000 1.028 90 N CA 1.687 54.666 53.050 -0.118 0.000 0.861 90 N CB -0.218 38.182 38.487 -0.145 0.000 1.029 90 N HN 0.266 nan 8.380 nan 0.000 0.428 91 R N 1.013 121.364 120.500 -0.249 0.000 2.120 91 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 91 R C 2.099 178.249 176.300 -0.250 0.000 1.123 91 R CA 1.498 57.391 56.100 -0.347 0.000 0.975 91 R CB -0.829 29.098 30.300 -0.621 0.000 0.866 91 R HN 0.240 nan 8.270 nan 0.000 0.446 92 G N 0.071 108.773 108.800 -0.163 0.000 2.421 92 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 92 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 92 G C 1.385 176.318 174.900 0.055 0.000 1.171 92 G CA 0.758 45.872 45.100 0.023 0.000 0.775 92 G HN 0.337 nan 8.290 nan 0.000 0.543 93 R N 0.482 120.967 120.500 -0.026 0.000 2.083 93 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 93 R C 2.602 178.879 176.300 -0.038 0.000 1.137 93 R CA 1.690 57.764 56.100 -0.044 0.000 0.951 93 R CB -0.358 29.909 30.300 -0.055 0.000 0.851 93 R HN 0.476 nan 8.270 nan 0.000 0.434 94 E N 0.188 120.348 120.200 -0.066 0.000 2.085 94 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 94 E C 1.977 178.556 176.600 -0.035 0.000 0.994 94 E CA 1.198 57.561 56.400 -0.062 0.000 0.801 94 E CB -0.028 29.611 29.700 -0.101 0.000 0.743 94 E HN 0.262 nan 8.360 nan 0.000 0.453 95 E N 0.633 120.807 120.200 -0.044 0.000 2.110 95 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 95 E C 1.823 178.476 176.600 0.088 0.000 0.988 95 E CA 1.194 57.594 56.400 0.000 0.000 0.804 95 E CB -0.106 29.561 29.700 -0.055 0.000 0.745 95 E HN 0.272 nan 8.360 nan 0.000 0.458 96 A N 0.674 123.542 122.820 0.079 0.000 1.873 96 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 96 A C 2.409 180.069 177.584 0.128 0.000 1.186 96 A CA 1.902 53.992 52.037 0.090 0.000 0.616 96 A CB -1.081 17.912 19.000 -0.011 0.000 0.823 96 A HN 0.357 nan 8.150 nan 0.000 0.442 97 A N 0.014 122.871 122.820 0.062 0.000 1.851 97 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 97 A C 2.564 180.180 177.584 0.053 0.000 1.195 97 A CA 2.813 54.876 52.037 0.044 0.000 0.622 97 A CB -1.318 17.685 19.000 0.005 0.000 0.831 97 A HN 1.056 nan 8.150 nan 0.000 0.444 98 S N -1.514 114.212 115.700 0.044 0.000 2.402 98 S HA -0.237 4.233 4.470 -0.000 0.000 0.233 98 S C 1.800 176.419 174.600 0.031 0.000 1.030 98 S CA 1.888 60.097 58.200 0.015 0.000 1.003 98 S CB -0.635 62.574 63.200 0.016 0.000 0.813 98 S HN 0.566 nan 8.310 nan 0.000 0.477 99 F N 1.533 121.487 119.950 0.008 0.000 2.128 99 F HA 0.163 4.690 4.527 -0.000 0.000 0.295 99 F C 2.381 178.222 175.800 0.068 0.000 1.100 99 F CA 1.676 59.732 58.000 0.092 0.000 1.260 99 F CB -0.357 38.738 39.000 0.158 0.000 1.009 99 F HN 0.152 nan 8.300 nan 0.000 0.476 100 K N 0.615 121.146 120.400 0.218 0.000 2.002 100 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 100 K C 2.272 178.840 176.600 -0.053 0.000 1.048 100 K CA 1.803 58.149 56.287 0.099 0.000 0.930 100 K CB -0.296 32.259 32.500 0.091 0.000 0.714 100 K HN 0.145 nan 8.250 nan 0.000 0.438 101 K N 0.484 120.843 120.400 -0.068 0.000 2.097 101 K HA -0.236 4.084 4.320 -0.000 0.000 0.214 101 K C 1.994 178.477 176.600 -0.195 0.000 1.052 101 K CA 1.965 58.186 56.287 -0.110 0.000 0.932 101 K CB -0.195 32.245 32.500 -0.100 0.000 0.716 101 K HN 0.140 nan 8.250 nan 0.000 0.455 102 L N -0.523 120.488 121.223 -0.355 0.000 2.307 102 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 102 L C 0.970 177.470 176.870 -0.617 0.000 1.099 102 L CA 1.272 55.774 54.840 -0.563 0.000 0.816 102 L CB 0.105 41.660 42.059 -0.840 0.000 0.952 102 L HN 0.222 nan 8.230 nan 0.000 0.455 103 Y N -1.537 118.577 120.300 -0.311 0.000 2.500 103 Y HA 0.252 4.802 4.550 -0.000 0.000 0.246 103 Y C 1.703 177.499 175.900 -0.173 0.000 1.146 103 Y CA -0.139 57.775 58.100 -0.310 0.000 1.230 103 Y CB 0.153 38.250 38.460 -0.606 0.000 1.214 103 Y HN 0.085 nan 8.280 nan 0.000 0.526 104 K N -0.148 120.245 120.400 -0.012 0.000 5.503 104 K HA -0.269 4.051 4.320 -0.000 0.000 0.447 104 K C 0.579 177.211 176.600 0.053 0.000 0.396 104 K CA 1.941 58.235 56.287 0.012 0.000 1.904 104 K CB -1.650 30.855 32.500 0.008 0.000 0.786 104 K HN 0.291 nan 8.250 nan 0.000 0.639 105 T N 2.969 117.581 114.554 0.097 0.000 2.870 105 T HA 0.322 4.672 4.350 -0.000 0.000 0.300 105 T C -2.562 172.273 174.700 0.224 0.000 0.989 105 T CA -1.638 60.539 62.100 0.128 0.000 1.139 105 T CB 0.704 69.660 68.868 0.147 0.000 0.920 105 T HN 0.214 nan 8.240 nan 0.000 0.537 106 P HA 0.093 nan 4.420 nan 0.000 0.267 106 P C 0.371 177.742 177.300 0.119 0.000 1.200 106 P CA -0.319 62.784 63.100 0.005 0.000 0.772 106 P CB 0.400 31.853 31.700 -0.412 0.000 0.855 107 I N 4.345 124.963 120.570 0.080 0.000 2.828 107 I HA -0.028 4.142 4.170 -0.000 0.000 0.292 107 I C -1.966 174.080 176.117 -0.119 0.000 1.206 107 I CA -1.613 59.446 61.300 -0.402 0.000 1.420 107 I CB 0.263 37.943 38.000 -0.534 0.000 1.368 107 I HN 0.220 nan 8.210 nan 0.000 0.556 108 P HA 0.020 nan 4.420 nan 0.000 0.271 108 P C 0.848 178.068 177.300 -0.132 0.000 1.216 108 P CA -0.306 62.744 63.100 -0.082 0.000 0.771 108 P CB 0.499 32.147 31.700 -0.088 0.000 0.864 109 I N 4.398 124.894 120.570 -0.123 0.000 2.194 109 I HA -0.178 3.991 4.170 -0.000 0.000 0.246 109 I C -0.802 175.225 176.117 -0.150 0.000 1.093 109 I CA 2.059 63.311 61.300 -0.080 0.000 1.355 109 I CB -2.855 35.156 38.000 0.018 0.000 1.046 109 I HN 0.357 nan 8.210 nan 0.000 0.413 110 P HA -0.090 nan 4.420 nan 0.000 0.217 110 P C 1.794 178.984 177.300 -0.184 0.000 1.150 110 P CA 1.975 64.979 63.100 -0.160 0.000 0.832 110 P CB 0.033 31.728 31.700 -0.007 0.000 0.787 111 A N -0.893 121.830 122.820 -0.162 0.000 1.877 111 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 111 A C 2.116 179.579 177.584 -0.202 0.000 1.186 111 A CA 1.452 53.381 52.037 -0.180 0.000 0.620 111 A CB -1.851 16.964 19.000 -0.307 0.000 0.822 111 A HN 0.149 nan 8.150 nan 0.000 0.443 112 F N 1.204 120.931 119.950 -0.371 0.000 2.095 112 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 112 F C 2.499 178.037 175.800 -0.436 0.000 1.104 112 F CA 1.142 58.914 58.000 -0.381 0.000 1.232 112 F CB -0.715 38.068 39.000 -0.362 0.000 0.987 112 F HN 0.257 nan 8.300 nan 0.000 0.475 113 A N -0.018 122.455 122.820 -0.579 0.000 1.865 113 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 113 A C 2.022 179.024 177.584 -0.969 0.000 1.191 113 A CA 2.163 53.689 52.037 -0.853 0.000 0.623 113 A CB -1.455 16.890 19.000 -1.092 0.000 0.826 113 A HN 0.482 nan 8.150 nan 0.000 0.444 114 D N -1.025 118.981 120.400 -0.657 0.000 2.182 114 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 114 D C 2.161 178.305 176.300 -0.261 0.000 0.986 114 D CA 1.058 54.867 54.000 -0.318 0.000 0.847 114 D CB -0.055 40.722 40.800 -0.038 0.000 0.942 114 D HN 0.236 nan 8.370 nan 0.000 0.467 115 R N -0.069 120.230 120.500 -0.334 0.000 2.070 115 R HA -0.072 4.268 4.340 -0.000 0.000 0.233 115 R C 2.568 178.676 176.300 -0.321 0.000 1.137 115 R CA 0.590 56.529 56.100 -0.269 0.000 0.945 115 R CB -1.086 29.055 30.300 -0.266 0.000 0.845 115 R HN 0.346 nan 8.270 nan 0.000 0.430 116 L N -0.210 120.661 121.223 -0.586 0.000 2.012 116 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 116 L C 2.552 179.257 176.870 -0.274 0.000 1.073 116 L CA 1.656 56.183 54.840 -0.522 0.000 0.748 116 L CB -1.106 40.453 42.059 -0.833 0.000 0.891 116 L HN 0.351 nan 8.230 nan 0.000 0.431 117 G N -0.896 107.731 108.800 -0.287 0.000 2.491 117 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 117 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 117 G C 1.434 176.357 174.900 0.039 0.000 1.180 117 G CA 0.382 45.465 45.100 -0.028 0.000 0.774 117 G HN 0.316 nan 8.290 nan 0.000 0.562 118 Q N -0.672 119.152 119.800 0.039 0.000 2.135 118 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 118 Q C 2.216 178.304 176.000 0.147 0.000 0.981 118 Q CA 1.352 57.206 55.803 0.084 0.000 0.856 118 Q CB -0.458 28.323 28.738 0.073 0.000 0.902 118 Q HN 0.673 nan 8.270 nan 0.000 0.425 119 Y N 1.128 121.419 120.300 -0.015 0.000 2.133 119 Y HA -0.192 4.358 4.550 0.000 0.000 0.287 119 Y C 2.264 178.234 175.900 0.118 0.000 1.134 119 Y CA 1.037 59.167 58.100 0.050 0.000 1.133 119 Y CB -0.360 38.068 38.460 -0.052 0.000 0.987 119 Y HN -0.164 nan 8.280 nan 0.000 0.502 120 V N 0.949 120.834 119.914 -0.048 0.000 2.295 120 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 120 V C 2.497 178.638 176.094 0.080 0.000 1.049 120 V CA 2.248 64.501 62.300 -0.079 0.000 1.024 120 V CB -0.882 30.864 31.823 -0.128 0.000 0.648 120 V HN 0.435 nan 8.190 nan 0.000 0.447 121 Q N 0.337 120.175 119.800 0.063 0.000 2.197 121 Q HA -0.266 4.074 4.340 -0.000 0.000 0.207 121 Q C 2.210 178.243 176.000 0.055 0.000 0.984 121 Q CA 2.271 58.104 55.803 0.049 0.000 0.869 121 Q CB -0.317 28.442 28.738 0.036 0.000 0.906 121 Q HN 0.640 nan 8.270 nan 0.000 0.426 122 A N -0.127 122.766 122.820 0.121 0.000 1.972 122 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 122 A C 1.170 178.822 177.584 0.113 0.000 1.169 122 A CA 1.388 53.502 52.037 0.128 0.000 0.635 122 A CB -0.690 18.442 19.000 0.220 0.000 0.810 122 A HN 0.456 nan 8.150 nan 0.000 0.446 123 H N -0.177 118.871 119.070 -0.036 0.000 2.572 123 H HA 0.142 4.698 4.556 -0.000 0.000 0.278 123 H C 1.248 176.521 175.328 -0.093 0.000 1.050 123 H CA 1.179 57.183 56.048 -0.074 0.000 1.168 123 H CB -0.178 29.479 29.762 -0.175 0.000 1.316 123 H HN 0.571 nan 8.280 nan 0.000 0.610 124 T N -3.421 111.118 114.554 -0.026 0.000 3.275 124 T HA 0.216 4.566 4.350 -0.000 0.000 0.298 124 T C 1.025 175.591 174.700 -0.224 0.000 0.988 124 T CA -0.183 61.856 62.100 -0.103 0.000 0.936 124 T CB -0.318 68.500 68.868 -0.083 0.000 1.159 124 T HN 0.221 nan 8.240 nan 0.000 0.519 125 L N -0.237 120.787 121.223 -0.332 0.000 2.609 125 L HA 0.500 4.840 4.340 -0.000 0.000 0.230 125 L C -0.640 175.748 176.870 -0.803 0.000 1.087 125 L CA -0.141 54.317 54.840 -0.638 0.000 0.874 125 L CB 0.448 41.964 42.059 -0.905 0.000 1.114 125 L HN 0.296 nan 8.230 nan 0.000 0.488 126 Y N -1.304 118.929 120.300 -0.111 0.000 2.492 126 Y HA 0.189 4.739 4.550 -0.000 0.000 0.346 126 Y C 0.890 176.729 175.900 -0.103 0.000 0.997 126 Y CA -1.450 56.589 58.100 -0.101 0.000 1.025 126 Y CB 0.701 39.096 38.460 -0.109 0.000 1.263 126 Y HN -0.037 nan 8.280 nan 0.000 0.454 127 N N -0.716 118.022 118.700 0.065 0.000 2.521 127 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 127 N C 0.506 176.018 175.510 0.003 0.000 1.146 127 N CA 0.879 53.936 53.050 0.011 0.000 0.893 127 N CB 0.094 38.583 38.487 0.003 0.000 0.975 127 N HN 0.535 nan 8.380 nan 0.000 0.451 128 S N -0.134 115.575 115.700 0.015 0.000 2.631 128 S HA 0.161 4.631 4.470 -0.000 0.000 0.217 128 S C 0.624 175.183 174.600 -0.068 0.000 0.958 128 S CA -0.441 57.739 58.200 -0.034 0.000 0.920 128 S CB -0.298 62.866 63.200 -0.059 0.000 0.776 128 S HN 0.249 nan 8.310 nan 0.000 0.517 129 V N -0.306 119.569 119.914 -0.064 0.000 3.007 129 V HA 0.710 4.830 4.120 -0.000 0.000 0.311 129 V C -0.509 175.523 176.094 -0.103 0.000 1.120 129 V CA -1.559 60.666 62.300 -0.125 0.000 0.980 129 V CB 1.755 33.440 31.823 -0.229 0.000 1.033 129 V HN 0.464 nan 8.190 nan 0.000 0.429 130 R N 1.957 122.378 120.500 -0.132 0.000 2.604 130 R HA 0.755 5.095 4.340 -0.000 0.000 0.287 130 R C -2.906 173.296 176.300 -0.163 0.000 0.970 130 R CA -1.707 54.325 56.100 -0.114 0.000 0.946 130 R CB 1.718 31.956 30.300 -0.103 0.000 1.127 130 R HN 0.485 nan 8.270 nan 0.000 0.473 131 P HA -0.016 nan 4.420 nan 0.000 0.271 131 P C -0.973 176.212 177.300 -0.191 0.000 1.244 131 P CA -0.059 62.987 63.100 -0.090 0.000 0.793 131 P CB 0.297 31.992 31.700 -0.009 0.000 0.984 132 F N -0.006 119.885 119.950 -0.098 0.000 2.472 132 F HA 0.256 4.783 4.527 0.000 0.000 0.364 132 F C 1.752 177.512 175.800 -0.067 0.000 1.090 132 F CA 0.358 58.281 58.000 -0.129 0.000 1.188 132 F CB 0.014 38.903 39.000 -0.186 0.000 1.105 132 F HN 0.261 nan 8.300 nan 0.000 0.536 133 G N 3.833 112.683 108.800 0.083 0.000 3.353 133 G HA2 0.410 4.370 3.960 -0.000 0.000 0.247 133 G HA3 0.410 4.370 3.960 -0.000 0.000 0.247 133 G C -0.555 174.398 174.900 0.089 0.000 1.025 133 G CA 0.102 45.247 45.100 0.075 0.000 1.863 133 G HN 0.577 nan 8.290 nan 0.000 0.635 134 V N -3.850 116.127 119.914 0.106 0.000 3.242 134 V HA 0.871 4.991 4.120 -0.000 0.000 0.298 134 V C -0.731 175.414 176.094 0.085 0.000 1.352 134 V CA -1.160 61.189 62.300 0.082 0.000 1.052 134 V CB 1.734 33.558 31.823 0.001 0.000 1.101 134 V HN 0.058 nan 8.190 nan 0.000 0.446 135 S N 0.104 115.873 115.700 0.115 0.000 2.538 135 S HA 0.866 5.336 4.470 -0.000 0.000 0.288 135 S C -0.540 174.168 174.600 0.179 0.000 1.108 135 S CA -0.232 58.039 58.200 0.119 0.000 0.971 135 S CB 1.888 65.152 63.200 0.106 0.000 1.041 135 S HN 1.140 nan 8.310 nan 0.000 0.483 136 T N 3.916 118.587 114.554 0.196 0.000 2.863 136 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 136 T C -0.640 174.237 174.700 0.295 0.000 1.009 136 T CA -0.473 61.807 62.100 0.300 0.000 0.989 136 T CB 0.980 70.043 68.868 0.326 0.000 1.004 136 T HN 0.499 nan 8.240 nan 0.000 0.455 137 I N 3.918 124.650 120.570 0.270 0.000 2.406 137 I HA 0.701 4.871 4.170 -0.000 0.000 0.290 137 I C -0.887 175.444 176.117 0.356 0.000 0.999 137 I CA -0.923 60.491 61.300 0.189 0.000 1.124 137 I CB 1.149 39.256 38.000 0.179 0.000 1.289 137 I HN 0.726 nan 8.210 nan 0.000 0.441 138 F N 3.467 123.636 119.950 0.365 0.000 2.773 138 F HA 0.954 5.481 4.527 -0.000 0.000 0.314 138 F C -0.286 175.848 175.800 0.557 0.000 1.160 138 F CA -0.694 57.477 58.000 0.285 0.000 0.920 138 F CB 1.295 40.371 39.000 0.127 0.000 1.323 138 F HN 0.631 nan 8.300 nan 0.000 0.457 139 G N -0.882 108.400 108.800 0.803 0.000 2.317 139 G HA2 0.685 4.645 3.960 -0.000 0.000 0.293 139 G HA3 0.685 4.645 3.960 -0.000 0.000 0.293 139 G C -1.005 174.182 174.900 0.479 0.000 1.287 139 G CA 0.130 45.603 45.100 0.621 0.000 0.850 139 G HN 2.171 nan 8.290 nan 0.000 0.515 140 G N -2.349 106.651 108.800 0.333 0.000 2.325 140 G HA2 0.614 4.574 3.960 -0.000 0.000 0.295 140 G HA3 0.614 4.574 3.960 -0.000 0.000 0.295 140 G C -1.680 173.346 174.900 0.210 0.000 1.274 140 G CA 0.370 45.602 45.100 0.220 0.000 0.857 140 G HN 1.504 nan 8.290 nan 0.000 0.499 141 V N 1.638 121.664 119.914 0.187 0.000 2.547 141 V HA 0.724 4.844 4.120 -0.000 0.000 0.299 141 V C -0.397 175.843 176.094 0.244 0.000 1.040 141 V CA -0.090 62.330 62.300 0.199 0.000 0.913 141 V CB 1.448 33.352 31.823 0.134 0.000 0.992 141 V HN 1.122 nan 8.190 nan 0.000 0.449 142 D N 1.867 122.405 120.400 0.231 0.000 2.744 142 D HA 0.219 4.859 4.640 -0.000 0.000 0.304 142 D C 0.780 177.168 176.300 0.147 0.000 1.179 142 D CA -0.864 53.255 54.000 0.198 0.000 1.024 142 D CB 1.006 41.910 40.800 0.174 0.000 1.453 142 D HN 0.220 nan 8.370 nan 0.000 0.529 143 K N -0.714 119.753 120.400 0.112 0.000 2.259 143 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 143 K C -0.335 176.323 176.600 0.095 0.000 1.044 143 K CA 1.654 57.993 56.287 0.087 0.000 0.931 143 K CB -0.600 31.944 32.500 0.074 0.000 0.726 143 K HN 0.598 nan 8.250 nan 0.000 0.467 144 N N -0.908 117.874 118.700 0.137 0.000 2.752 144 N HA 0.306 5.046 4.740 -0.000 0.000 0.260 144 N C -0.298 175.316 175.510 0.173 0.000 1.562 144 N CA 0.134 53.266 53.050 0.136 0.000 0.788 144 N CB 0.924 39.483 38.487 0.120 0.000 1.192 144 N HN 0.264 nan 8.380 nan 0.000 0.503 145 G N -0.304 108.567 108.800 0.119 0.000 2.685 145 G HA2 0.386 4.346 3.960 -0.000 0.000 0.387 145 G HA3 0.386 4.346 3.960 -0.000 0.000 0.387 145 G C -0.851 174.099 174.900 0.083 0.000 1.324 145 G CA -0.497 44.632 45.100 0.049 0.000 0.878 145 G HN 0.901 nan 8.290 nan 0.000 0.527 146 A N -0.266 122.522 122.820 -0.053 0.000 2.269 146 A HA 0.929 5.249 4.320 -0.000 0.000 0.319 146 A C -0.200 177.264 177.584 -0.201 0.000 1.110 146 A CA 0.105 52.151 52.037 0.015 0.000 0.847 146 A CB 1.095 20.088 19.000 -0.011 0.000 1.161 146 A HN 1.551 nan 8.150 nan 0.000 0.497 147 H N -1.252 117.888 119.070 0.118 0.000 3.038 147 H HA 0.599 5.155 4.556 -0.000 0.000 0.362 147 H C -1.471 173.955 175.328 0.163 0.000 1.167 147 H CA -0.410 55.729 56.048 0.151 0.000 1.197 147 H CB 1.593 31.554 29.762 0.331 0.000 1.840 147 H HN 0.561 nan 8.280 nan 0.000 0.540 148 L N 2.954 124.265 121.223 0.146 0.000 2.408 148 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 148 L C -1.784 175.080 176.870 -0.010 0.000 0.986 148 L CA -0.471 54.425 54.840 0.092 0.000 0.820 148 L CB 0.925 42.978 42.059 -0.009 0.000 1.303 148 L HN 0.683 nan 8.230 nan 0.000 0.411 149 Y N 3.815 123.975 120.300 -0.233 0.000 2.615 149 Y HA 0.712 5.262 4.550 -0.000 0.000 0.341 149 Y C -0.478 175.139 175.900 -0.471 0.000 1.089 149 Y CA -0.742 57.188 58.100 -0.283 0.000 1.049 149 Y CB 2.407 40.524 38.460 -0.573 0.000 1.296 149 Y HN 0.584 nan 8.280 nan 0.000 0.470 150 M N 3.015 122.577 119.600 -0.063 0.000 2.386 150 M HA 0.604 5.084 4.480 -0.000 0.000 0.293 150 M C -2.423 173.961 176.300 0.140 0.000 1.120 150 M CA -0.939 54.296 55.300 -0.108 0.000 0.909 150 M CB 1.858 34.207 32.600 -0.417 0.000 1.661 150 M HN 0.621 nan 8.290 nan 0.000 0.452 151 L N 4.470 125.804 121.223 0.185 0.000 2.362 151 L HA 0.651 4.991 4.340 -0.000 0.000 0.275 151 L C -1.173 175.779 176.870 0.136 0.000 0.998 151 L CA 0.045 55.013 54.840 0.214 0.000 0.820 151 L CB 1.766 43.967 42.059 0.237 0.000 1.270 151 L HN 0.670 nan 8.230 nan 0.000 0.415 152 E N 4.646 124.916 120.200 0.117 0.000 2.222 152 E HA 0.406 4.756 4.350 -0.000 0.000 0.267 152 E C -2.248 174.396 176.600 0.074 0.000 0.963 152 E CA -1.966 54.491 56.400 0.094 0.000 0.837 152 E CB 0.876 30.637 29.700 0.101 0.000 1.183 152 E HN 0.397 nan 8.360 nan 0.000 0.403 153 P HA -0.203 nan 4.420 nan 0.000 0.219 153 P C 1.211 178.551 177.300 0.067 0.000 1.144 153 P CA 1.720 64.872 63.100 0.087 0.000 0.806 153 P CB 0.153 31.905 31.700 0.086 0.000 0.771 154 S N -2.784 112.944 115.700 0.046 0.000 2.527 154 S HA 0.210 4.680 4.470 -0.000 0.000 0.222 154 S C 1.719 176.331 174.600 0.019 0.000 0.985 154 S CA 0.655 58.867 58.200 0.021 0.000 0.921 154 S CB -0.870 62.337 63.200 0.012 0.000 0.772 154 S HN 0.289 nan 8.310 nan 0.000 0.529 155 G N 0.666 109.487 108.800 0.034 0.000 2.176 155 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 155 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 155 G C 0.152 175.076 174.900 0.039 0.000 0.986 155 G CA 0.131 45.256 45.100 0.042 0.000 0.643 155 G HN 0.826 nan 8.290 nan 0.000 0.522 156 S N 0.445 116.133 115.700 -0.021 0.000 2.562 156 S HA 0.622 5.092 4.470 -0.000 0.000 0.281 156 S C -0.155 174.394 174.600 -0.085 0.000 1.333 156 S CA 0.594 58.694 58.200 -0.168 0.000 1.052 156 S CB 0.253 63.398 63.200 -0.092 0.000 0.884 156 S HN 1.637 nan 8.310 nan 0.000 0.506 157 Y N 1.191 121.268 120.300 -0.373 0.000 2.558 157 Y HA 0.758 5.308 4.550 -0.000 0.000 0.333 157 Y C -1.681 174.047 175.900 -0.287 0.000 1.125 157 Y CA -1.690 56.326 58.100 -0.140 0.000 1.039 157 Y CB 0.201 38.679 38.460 0.031 0.000 1.331 157 Y HN 0.674 nan 8.280 nan 0.000 0.456 158 W N 0.991 122.586 121.300 0.491 0.000 3.042 158 W HA 0.727 5.387 4.660 -0.000 0.000 0.342 158 W C -0.119 176.546 176.519 0.243 0.000 1.240 158 W CA -1.389 56.124 57.345 0.280 0.000 1.166 158 W CB 2.075 31.569 29.460 0.056 0.000 1.469 158 W HN 0.951 nan 8.180 nan 0.000 0.579 159 G N 0.409 109.268 108.800 0.099 0.000 2.420 159 G HA2 0.556 4.516 3.960 -0.000 0.000 0.284 159 G HA3 0.556 4.516 3.960 -0.000 0.000 0.284 159 G C -1.949 172.838 174.900 -0.188 0.000 1.177 159 G CA -0.036 44.859 45.100 -0.342 0.000 0.841 159 G HN 0.328 nan 8.290 nan 0.000 0.527 160 Y N -0.690 119.490 120.300 -0.199 0.000 2.633 160 Y HA 0.431 4.981 4.550 -0.000 0.000 0.339 160 Y C 1.292 177.125 175.900 -0.112 0.000 1.045 160 Y CA -1.094 56.943 58.100 -0.105 0.000 1.098 160 Y CB 2.591 41.016 38.460 -0.059 0.000 1.296 160 Y HN 0.486 nan 8.280 nan 0.000 0.494 161 K N 0.408 120.829 120.400 0.036 0.000 2.308 161 K HA 0.391 4.711 4.320 -0.000 0.000 0.197 161 K C 0.289 176.903 176.600 0.023 0.000 1.049 161 K CA 0.562 56.843 56.287 -0.009 0.000 0.991 161 K CB 0.832 33.311 32.500 -0.035 0.000 0.836 161 K HN 0.758 nan 8.250 nan 0.000 0.500 162 G N 0.123 108.981 108.800 0.097 0.000 2.698 162 G HA2 0.667 4.627 3.960 -0.000 0.000 0.293 162 G HA3 0.667 4.627 3.960 -0.000 0.000 0.293 162 G C -1.931 173.050 174.900 0.135 0.000 1.437 162 G CA -0.428 44.713 45.100 0.068 0.000 0.852 162 G HN 0.114 nan 8.290 nan 0.000 0.499 163 A N -0.811 122.022 122.820 0.022 0.000 2.604 163 A HA 1.078 5.398 4.320 -0.000 0.000 0.295 163 A C -0.532 177.023 177.584 -0.047 0.000 1.067 163 A CA 0.155 52.149 52.037 -0.072 0.000 0.683 163 A CB 1.405 20.181 19.000 -0.373 0.000 1.281 163 A HN 2.546 nan 8.150 nan 0.000 0.407 164 A N -0.114 122.681 122.820 -0.042 0.000 2.609 164 A HA 1.014 5.334 4.320 -0.000 0.000 0.291 164 A C -0.441 177.144 177.584 0.003 0.000 1.096 164 A CA 0.020 52.057 52.037 0.000 0.000 0.684 164 A CB 1.492 20.507 19.000 0.025 0.000 1.282 164 A HN 2.299 nan 8.150 nan 0.000 0.412 165 T N -1.401 113.170 114.554 0.028 0.000 2.775 165 T HA 0.721 5.071 4.350 -0.000 0.000 0.320 165 T C -0.013 174.718 174.700 0.052 0.000 1.597 165 T CA 1.053 63.178 62.100 0.041 0.000 1.022 165 T CB 0.923 69.818 68.868 0.045 0.000 1.485 165 T HN 2.932 nan 8.240 nan 0.000 0.494 166 G N 2.144 110.978 108.800 0.058 0.000 2.428 166 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.202 166 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.202 166 G C 0.318 175.247 174.900 0.049 0.000 1.247 166 G CA 0.512 45.648 45.100 0.059 0.000 1.020 166 G HN 0.915 nan 8.290 nan 0.000 0.529 167 K N -0.237 120.189 120.400 0.044 0.000 2.031 167 K HA 0.106 4.426 4.320 -0.000 0.000 0.205 167 K C 2.502 179.117 176.600 0.026 0.000 1.049 167 K CA 1.847 58.154 56.287 0.033 0.000 0.939 167 K CB -0.659 31.858 32.500 0.029 0.000 0.717 167 K HN 0.799 nan 8.250 nan 0.000 0.438 168 G N 0.673 109.489 108.800 0.026 0.000 3.061 168 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.208 168 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.208 168 G C 1.046 175.962 174.900 0.027 0.000 1.175 168 G CA -0.045 45.067 45.100 0.019 0.000 0.812 168 G HN 0.265 nan 8.290 nan 0.000 0.523 169 R N 0.317 120.837 120.500 0.033 0.000 2.134 169 R HA -0.281 4.059 4.340 -0.000 0.000 0.248 169 R C 2.291 178.613 176.300 0.036 0.000 1.143 169 R CA 2.404 58.526 56.100 0.037 0.000 0.957 169 R CB -0.142 30.182 30.300 0.041 0.000 0.867 169 R HN 0.413 nan 8.270 nan 0.000 0.441 170 Q N 0.290 120.109 119.800 0.031 0.000 2.123 170 Q HA 0.002 4.342 4.340 -0.000 0.000 0.199 170 Q C 2.154 178.169 176.000 0.026 0.000 0.966 170 Q CA 1.925 57.746 55.803 0.029 0.000 0.845 170 Q CB -0.229 28.524 28.738 0.025 0.000 0.907 170 Q HN 0.335 nan 8.270 nan 0.000 0.439 171 S N 1.534 117.248 115.700 0.023 0.000 2.348 171 S HA -0.124 4.346 4.470 -0.000 0.000 0.221 171 S C 2.158 176.777 174.600 0.032 0.000 1.033 171 S CA 0.996 59.210 58.200 0.022 0.000 1.010 171 S CB -0.818 62.392 63.200 0.016 0.000 0.891 171 S HN 0.521 nan 8.310 nan 0.000 0.442 172 A N 2.508 125.350 122.820 0.036 0.000 1.851 172 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 172 A C 2.120 179.728 177.584 0.041 0.000 1.195 172 A CA 1.795 53.858 52.037 0.043 0.000 0.622 172 A CB -0.696 18.331 19.000 0.044 0.000 0.831 172 A HN 0.467 nan 8.150 nan 0.000 0.444 173 K N -0.430 119.994 120.400 0.041 0.000 2.089 173 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 173 K C 2.324 178.947 176.600 0.038 0.000 1.048 173 K CA 1.320 57.634 56.287 0.045 0.000 0.926 173 K CB -0.454 32.076 32.500 0.051 0.000 0.714 173 K HN 0.481 nan 8.250 nan 0.000 0.448 174 A N 1.927 124.766 122.820 0.032 0.000 1.892 174 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 174 A C 2.025 179.626 177.584 0.028 0.000 1.188 174 A CA 1.728 53.781 52.037 0.026 0.000 0.631 174 A CB -0.389 18.624 19.000 0.023 0.000 0.822 174 A HN 0.224 nan 8.150 nan 0.000 0.447 175 E N -0.258 119.963 120.200 0.034 0.000 2.058 175 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 175 E C 2.053 178.675 176.600 0.036 0.000 0.997 175 E CA 0.786 57.210 56.400 0.039 0.000 0.801 175 E CB -0.507 29.224 29.700 0.052 0.000 0.746 175 E HN 0.431 nan 8.360 nan 0.000 0.450 176 L N 1.561 122.805 121.223 0.036 0.000 2.012 176 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 176 L C 2.210 179.094 176.870 0.024 0.000 1.073 176 L CA 1.632 56.491 54.840 0.031 0.000 0.748 176 L CB -1.245 40.838 42.059 0.039 0.000 0.891 176 L HN 0.211 nan 8.230 nan 0.000 0.431 177 E N -0.381 119.834 120.200 0.025 0.000 2.097 177 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 177 E C 2.116 178.722 176.600 0.010 0.000 1.000 177 E CA 1.233 57.642 56.400 0.015 0.000 0.804 177 E CB -0.066 29.642 29.700 0.013 0.000 0.740 177 E HN 0.503 nan 8.360 nan 0.000 0.454 178 K N 0.642 121.051 120.400 0.015 0.000 2.032 178 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 178 K C 1.324 177.931 176.600 0.013 0.000 1.048 178 K CA 0.623 56.918 56.287 0.014 0.000 0.927 178 K CB -0.305 32.208 32.500 0.021 0.000 0.712 178 K HN 0.056 nan 8.250 nan 0.000 0.441 179 L N 0.610 121.843 121.223 0.016 0.000 2.456 179 L HA -0.042 4.298 4.340 -0.000 0.000 0.266 179 L C 1.370 178.241 176.870 0.001 0.000 1.258 179 L CA -0.145 54.702 54.840 0.011 0.000 0.823 179 L CB -0.274 41.791 42.059 0.010 0.000 1.100 179 L HN 0.259 nan 8.230 nan 0.000 0.531 185 S N 2.993 118.692 115.700 -0.001 0.000 2.579 185 S HA 0.564 5.034 4.470 -0.000 0.000 0.275 185 S C 1.415 176.040 174.600 0.042 0.000 1.345 185 S CA 0.133 58.344 58.200 0.018 0.000 1.031 185 S CB 1.405 64.615 63.200 0.018 0.000 0.892 185 S HN 1.317 nan 8.310 nan 0.000 0.529 186 A N 2.816 125.699 122.820 0.104 0.000 1.917 186 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 186 A C 2.329 180.029 177.584 0.194 0.000 1.182 186 A CA 1.765 53.941 52.037 0.232 0.000 0.633 186 A CB -0.814 18.412 19.000 0.376 0.000 0.819 186 A HN 0.824 nan 8.150 nan 0.000 0.448 187 R N -0.175 120.412 120.500 0.145 0.000 2.080 187 R HA -0.079 4.261 4.340 -0.000 0.000 0.236 187 R C 2.234 178.449 176.300 -0.142 0.000 1.137 187 R CA 1.575 57.666 56.100 -0.016 0.000 0.943 187 R CB -0.469 29.838 30.300 0.010 0.000 0.846 187 R HN 0.585 nan 8.270 nan 0.000 0.431 188 E N 0.005 120.139 120.200 -0.110 0.000 2.023 188 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 188 E C 1.949 178.431 176.600 -0.197 0.000 1.003 188 E CA 1.643 57.938 56.400 -0.174 0.000 0.809 188 E CB -0.500 29.142 29.700 -0.097 0.000 0.755 188 E HN 0.337 nan 8.360 nan 0.000 0.449 189 A N 1.030 123.780 122.820 -0.116 0.000 1.958 189 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 189 A C 2.625 180.115 177.584 -0.156 0.000 1.178 189 A CA 1.880 53.854 52.037 -0.106 0.000 0.642 189 A CB -0.798 18.166 19.000 -0.060 0.000 0.816 189 A HN 0.152 nan 8.150 nan 0.000 0.453 190 V N -0.056 119.729 119.914 -0.215 0.000 2.237 190 V HA -0.315 3.805 4.120 -0.000 0.000 0.245 190 V C 2.464 178.395 176.094 -0.273 0.000 1.046 190 V CA 2.501 64.622 62.300 -0.298 0.000 1.007 190 V CB -0.763 30.780 31.823 -0.467 0.000 0.638 190 V HN 0.598 nan 8.190 nan 0.000 0.445 191 K N -0.488 119.691 120.400 -0.367 0.000 2.032 191 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 191 K C 2.318 178.705 176.600 -0.355 0.000 1.048 191 K CA 1.831 57.807 56.287 -0.517 0.000 0.927 191 K CB -0.307 31.542 32.500 -1.084 0.000 0.712 191 K HN 0.279 nan 8.250 nan 0.000 0.441 192 Q N 0.528 120.153 119.800 -0.292 0.000 2.077 192 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 192 Q C 2.022 178.026 176.000 0.006 0.000 0.989 192 Q CA 2.122 57.882 55.803 -0.072 0.000 0.853 192 Q CB -0.455 28.245 28.738 -0.064 0.000 0.907 192 Q HN 0.387 nan 8.270 nan 0.000 0.418 193 A N 0.049 122.846 122.820 -0.039 0.000 1.883 193 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 193 A C 2.257 179.880 177.584 0.065 0.000 1.186 193 A CA 2.050 54.086 52.037 -0.001 0.000 0.624 193 A CB -1.192 17.779 19.000 -0.048 0.000 0.822 193 A HN 0.452 nan 8.150 nan 0.000 0.444 194 A N -0.067 122.786 122.820 0.055 0.000 1.892 194 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 194 A C 2.139 179.925 177.584 0.336 0.000 1.188 194 A CA 2.331 54.472 52.037 0.173 0.000 0.631 194 A CB -0.571 18.497 19.000 0.114 0.000 0.822 194 A HN 0.616 nan 8.150 nan 0.000 0.447 195 K N -0.289 120.276 120.400 0.275 0.000 1.969 195 K HA -0.137 4.183 4.320 -0.000 0.000 0.216 195 K C 1.867 178.629 176.600 0.270 0.000 1.048 195 K CA 1.896 58.360 56.287 0.296 0.000 0.948 195 K CB -0.458 32.225 32.500 0.304 0.000 0.726 195 K HN 0.443 nan 8.250 nan 0.000 0.442 196 I N 1.486 122.167 120.570 0.185 0.000 2.229 196 I HA -0.343 3.827 4.170 -0.000 0.000 0.250 196 I C 2.260 178.468 176.117 0.153 0.000 1.096 196 I CA 0.999 62.383 61.300 0.139 0.000 1.358 196 I CB -0.350 37.706 38.000 0.093 0.000 1.047 196 I HN 0.333 nan 8.210 nan 0.000 0.422 197 I N -0.399 120.285 120.570 0.191 0.000 2.233 197 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 197 I C 2.522 178.761 176.117 0.202 0.000 1.093 197 I CA 1.701 63.108 61.300 0.178 0.000 1.380 197 I CB -1.192 36.917 38.000 0.183 0.000 1.067 197 I HN 0.178 nan 8.210 nan 0.000 0.413 198 Y N 0.914 121.372 120.300 0.264 0.000 2.114 198 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 198 Y C 1.552 177.514 175.900 0.104 0.000 1.165 198 Y CA 0.865 59.135 58.100 0.284 0.000 1.148 198 Y CB -0.511 38.121 38.460 0.286 0.000 0.972 198 Y HN 0.029 nan 8.280 nan 0.000 0.504 202 H N 1.081 120.031 119.070 -0.201 0.000 2.489 202 H HA 0.032 4.588 4.556 -0.000 0.000 0.293 202 H C 1.564 176.733 175.328 -0.265 0.000 1.066 202 H CA 2.082 57.900 56.048 -0.384 0.000 1.305 202 H CB 0.116 29.316 29.762 -0.937 0.000 1.386 202 H HN 0.494 nan 8.280 nan 0.000 0.551 203 E N 0.314 120.351 120.200 -0.272 0.000 2.160 203 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 203 E C 1.313 177.792 176.600 -0.201 0.000 0.991 203 E CA 1.272 57.516 56.400 -0.261 0.000 0.810 203 E CB -0.213 29.411 29.700 -0.127 0.000 0.742 203 E HN 0.572 nan 8.360 nan 0.000 0.466 204 D N -0.444 119.879 120.400 -0.128 0.000 2.384 204 D HA -0.025 4.615 4.640 -0.000 0.000 0.222 204 D C 0.326 176.573 176.300 -0.087 0.000 0.976 204 D CA 0.634 54.587 54.000 -0.078 0.000 0.915 204 D CB -0.025 40.754 40.800 -0.034 0.000 0.896 204 D HN 0.162 nan 8.370 nan 0.000 0.523 205 N N -0.796 117.809 118.700 -0.157 0.000 3.102 205 N HA 0.301 5.041 4.740 -0.000 0.000 0.299 205 N C -1.360 173.954 175.510 -0.327 0.000 1.482 205 N CA -0.890 52.079 53.050 -0.134 0.000 0.785 205 N CB 1.081 39.567 38.487 -0.001 0.000 1.680 205 N HN -0.306 nan 8.380 nan 0.000 0.594 206 K N 0.029 120.467 120.400 0.064 0.000 7.559 206 K HA -0.210 4.110 4.320 -0.000 0.000 0.589 206 K C -1.747 174.986 176.600 0.221 0.000 2.590 206 K CA 0.473 56.832 56.287 0.121 0.000 2.018 206 K CB -0.396 32.171 32.500 0.111 0.000 2.068 206 K HN 0.594 nan 8.250 nan 0.000 0.260 207 D N 1.611 122.122 120.400 0.186 0.000 2.382 207 D HA 0.388 5.028 4.640 -0.000 0.000 0.245 207 D C -0.388 176.059 176.300 0.245 0.000 1.120 207 D CA -0.036 54.111 54.000 0.244 0.000 0.890 207 D CB 0.424 41.320 40.800 0.160 0.000 1.201 207 D HN 0.327 nan 8.370 nan 0.000 0.433 208 F N -0.017 119.858 119.950 -0.126 0.000 2.618 208 F HA 0.623 5.150 4.527 -0.000 0.000 0.332 208 F C -0.450 175.234 175.800 -0.193 0.000 1.061 208 F CA -1.141 56.701 58.000 -0.263 0.000 0.974 208 F CB 1.397 40.009 39.000 -0.647 0.000 1.310 208 F HN 0.174 nan 8.300 nan 0.000 0.491 209 E N 2.421 122.414 120.200 -0.346 0.000 2.218 209 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 209 E C -1.829 174.513 176.600 -0.429 0.000 0.879 209 E CA -1.067 55.099 56.400 -0.390 0.000 0.762 209 E CB 2.225 31.828 29.700 -0.161 0.000 1.166 209 E HN 0.731 nan 8.360 nan 0.000 0.415 210 L N 3.554 124.457 121.223 -0.533 0.000 2.418 210 L HA 0.433 4.773 4.340 -0.000 0.000 0.265 210 L C -0.714 176.060 176.870 -0.161 0.000 1.143 210 L CA 0.240 54.873 54.840 -0.346 0.000 0.809 210 L CB 1.254 43.119 42.059 -0.322 0.000 1.124 210 L HN 0.670 nan 8.230 nan 0.000 0.456 211 E N 3.883 124.023 120.200 -0.099 0.000 2.278 211 E HA 0.582 4.932 4.350 -0.000 0.000 0.272 211 E C -1.707 174.841 176.600 -0.087 0.000 0.890 211 E CA -0.468 55.891 56.400 -0.068 0.000 0.770 211 E CB 1.237 30.914 29.700 -0.039 0.000 1.212 211 E HN 0.644 nan 8.360 nan 0.000 0.415 212 I N 2.283 122.781 120.570 -0.120 0.000 2.828 212 I HA 0.546 4.716 4.170 -0.000 0.000 0.302 212 I C -0.512 175.459 176.117 -0.243 0.000 1.101 212 I CA -0.917 60.289 61.300 -0.155 0.000 1.031 212 I CB 2.201 40.091 38.000 -0.183 0.000 1.231 212 I HN 0.551 nan 8.210 nan 0.000 0.427 213 S N 3.027 118.609 115.700 -0.197 0.000 2.570 213 S HA 0.813 5.283 4.470 -0.000 0.000 0.270 213 S C -1.971 172.682 174.600 0.088 0.000 1.149 213 S CA -0.681 57.390 58.200 -0.215 0.000 0.837 213 S CB 2.449 65.369 63.200 -0.467 0.000 1.124 213 S HN 0.791 nan 8.310 nan 0.000 0.465 214 W N -0.366 120.812 121.300 -0.204 0.000 3.075 214 W HA 0.779 5.439 4.660 -0.000 0.000 0.334 214 W C -1.685 174.784 176.519 -0.083 0.000 1.243 214 W CA -2.269 55.025 57.345 -0.085 0.000 1.170 214 W CB 0.651 30.061 29.460 -0.084 0.000 1.452 214 W HN 1.147 nan 8.180 nan 0.000 0.572 215 C N 3.121 122.504 119.300 0.139 0.000 2.949 215 C HA 0.690 5.150 4.460 -0.000 0.000 0.306 215 C C -0.724 174.231 174.990 -0.058 0.000 1.045 215 C CA -0.014 59.016 59.018 0.020 0.000 1.414 215 C CB -0.361 27.512 27.740 0.221 0.000 1.854 215 C HN 0.704 nan 8.230 nan 0.000 0.487 216 S N 4.221 119.764 115.700 -0.263 0.000 2.482 216 S HA 0.621 5.091 4.470 -0.000 0.000 0.303 216 S C -0.454 174.034 174.600 -0.186 0.000 1.091 216 S CA -0.553 57.514 58.200 -0.222 0.000 1.057 216 S CB 1.206 64.197 63.200 -0.349 0.000 1.031 216 S HN 0.972 nan 8.310 nan 0.000 0.485 217 L N 5.129 126.293 121.223 -0.097 0.000 2.505 217 L HA 0.319 4.659 4.340 -0.000 0.000 0.275 217 L C 0.468 177.287 176.870 -0.086 0.000 1.264 217 L CA 0.757 55.557 54.840 -0.067 0.000 1.148 217 L CB -1.446 40.597 42.059 -0.028 0.000 1.377 217 L HN 0.764 nan 8.230 nan 0.000 0.442 218 N N 2.814 121.425 118.700 -0.149 0.000 2.434 218 N HA 0.223 4.963 4.740 -0.000 0.000 0.196 218 N C 1.197 176.677 175.510 -0.050 0.000 1.183 218 N CA 0.749 53.751 53.050 -0.081 0.000 0.849 218 N CB 0.171 38.624 38.487 -0.056 0.000 0.992 218 N HN 0.822 nan 8.380 nan 0.000 0.460 219 G N -0.591 108.175 108.800 -0.057 0.000 2.159 219 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.227 219 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.227 219 G C -0.156 174.777 174.900 0.056 0.000 0.986 219 G CA -0.348 44.757 45.100 0.007 0.000 0.651 219 G HN 0.161 nan 8.290 nan 0.000 0.523 220 L N 0.567 121.802 121.223 0.021 0.000 2.334 220 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 220 L C 0.538 177.466 176.870 0.097 0.000 1.018 220 L CA -1.256 53.633 54.840 0.081 0.000 0.811 220 L CB 1.516 43.605 42.059 0.050 0.000 1.271 220 L HN 0.215 nan 8.230 nan 0.000 0.443 221 H N 3.308 122.433 119.070 0.091 0.000 2.668 221 H HA 0.340 4.896 4.556 -0.000 0.000 0.303 221 H C -1.226 174.222 175.328 0.200 0.000 1.074 221 H CA 0.041 56.173 56.048 0.140 0.000 1.406 221 H CB 0.770 30.616 29.762 0.139 0.000 1.442 221 H HN 0.523 nan 8.280 nan 0.000 0.482 222 K N 4.283 124.621 120.400 -0.104 0.000 2.435 222 K HA 0.257 4.577 4.320 -0.000 0.000 0.251 222 K C -1.000 175.747 176.600 0.244 0.000 0.954 222 K CA -0.877 55.512 56.287 0.170 0.000 0.820 222 K CB 1.882 34.471 32.500 0.149 0.000 1.292 222 K HN 0.189 nan 8.250 nan 0.000 0.436 223 F N 0.902 120.890 119.950 0.063 0.000 2.371 223 F HA 0.211 4.738 4.527 -0.000 0.000 0.329 223 F C 0.441 176.286 175.800 0.076 0.000 1.107 223 F CA -0.930 57.108 58.000 0.064 0.000 1.137 223 F CB 0.993 40.032 39.000 0.066 0.000 1.214 223 F HN 0.031 nan 8.300 nan 0.000 0.536 224 V N 3.534 123.491 119.914 0.072 0.000 2.432 224 V HA 0.384 4.504 4.120 -0.000 0.000 0.271 224 V C -0.249 175.860 176.094 0.026 0.000 1.046 224 V CA -0.545 61.719 62.300 -0.059 0.000 0.945 224 V CB 0.485 32.126 31.823 -0.303 0.000 0.992 224 V HN 0.679 nan 8.190 nan 0.000 0.471 225 K N 2.608 123.038 120.400 0.049 0.000 2.495 225 K HA 0.818 5.138 4.320 -0.000 0.000 0.268 225 K C 0.597 177.212 176.600 0.025 0.000 1.008 225 K CA -0.150 56.165 56.287 0.047 0.000 0.882 225 K CB 1.855 34.400 32.500 0.076 0.000 1.443 225 K HN 0.852 nan 8.250 nan 0.000 0.447 226 G N 1.206 110.016 108.800 0.017 0.000 2.574 226 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.286 226 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.286 226 G C 0.568 175.468 174.900 0.001 0.000 1.212 226 G CA 0.871 45.978 45.100 0.012 0.000 0.979 226 G HN 0.764 nan 8.290 nan 0.000 0.557 227 D N -0.647 119.756 120.400 0.006 0.000 2.133 227 D HA -0.078 4.562 4.640 -0.000 0.000 0.192 227 D C 2.532 178.822 176.300 -0.017 0.000 1.001 227 D CA 1.814 55.814 54.000 -0.000 0.000 0.844 227 D CB -0.145 40.661 40.800 0.010 0.000 0.944 227 D HN 0.370 nan 8.370 nan 0.000 0.447 228 L N -0.145 121.063 121.223 -0.024 0.000 2.201 228 L HA -0.021 4.319 4.340 -0.000 0.000 0.212 228 L C 1.830 178.632 176.870 -0.112 0.000 1.105 228 L CA 1.153 55.949 54.840 -0.073 0.000 0.775 228 L CB -0.356 41.652 42.059 -0.084 0.000 0.913 228 L HN 0.115 nan 8.230 nan 0.000 0.440 229 L N -1.244 119.931 121.223 -0.081 0.000 2.095 229 L HA -0.103 4.237 4.340 -0.000 0.000 0.204 229 L C 2.474 179.313 176.870 -0.052 0.000 1.080 229 L CA 1.422 56.213 54.840 -0.081 0.000 0.759 229 L CB -0.606 41.420 42.059 -0.055 0.000 0.914 229 L HN 0.306 nan 8.230 nan 0.000 0.439 230 Q N 0.166 119.947 119.800 -0.032 0.000 2.084 230 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 230 Q C 2.127 178.119 176.000 -0.014 0.000 0.978 230 Q CA 2.116 57.909 55.803 -0.017 0.000 0.844 230 Q CB -0.247 28.485 28.738 -0.009 0.000 0.898 230 Q HN 0.617 nan 8.270 nan 0.000 0.426 231 E N -0.949 119.238 120.200 -0.022 0.000 2.048 231 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 231 E C 1.687 178.289 176.600 0.002 0.000 1.021 231 E CA 1.567 57.959 56.400 -0.013 0.000 0.825 231 E CB -0.327 29.352 29.700 -0.036 0.000 0.756 231 E HN 0.460 nan 8.360 nan 0.000 0.454 232 A N 0.512 123.306 122.820 -0.043 0.000 1.969 232 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 232 A C 2.183 179.788 177.584 0.036 0.000 1.169 232 A CA 0.961 52.979 52.037 -0.032 0.000 0.635 232 A CB -0.499 18.427 19.000 -0.123 0.000 0.810 232 A HN 0.359 nan 8.150 nan 0.000 0.445 233 I N 0.012 120.589 120.570 0.011 0.000 2.208 233 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 233 I C 1.756 177.825 176.117 -0.081 0.000 1.097 233 I CA 1.640 62.945 61.300 0.009 0.000 1.363 233 I CB -0.318 37.696 38.000 0.023 0.000 1.051 233 I HN 0.298 nan 8.210 nan 0.000 0.413 234 D N 0.266 120.650 120.400 -0.027 0.000 2.149 234 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 234 D C 1.918 178.201 176.300 -0.029 0.000 0.972 234 D CA 1.058 55.034 54.000 -0.040 0.000 0.835 234 D CB -0.393 40.401 40.800 -0.010 0.000 0.966 234 D HN 0.274 nan 8.370 nan 0.000 0.476 235 F N 1.904 121.783 119.950 -0.118 0.000 2.126 235 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 235 F C 2.212 177.924 175.800 -0.146 0.000 1.096 235 F CA 1.835 59.772 58.000 -0.105 0.000 1.255 235 F CB -0.000 38.952 39.000 -0.079 0.000 0.997 235 F HN -0.058 nan 8.300 nan 0.000 0.479 236 A N -0.218 122.622 122.820 0.033 0.000 1.873 236 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 236 A C 2.104 179.426 177.584 -0.436 0.000 1.186 236 A CA 1.361 53.276 52.037 -0.203 0.000 0.616 236 A CB -0.797 17.994 19.000 -0.348 0.000 0.823 236 A HN 0.478 nan 8.150 nan 0.000 0.442 237 Q N -0.227 119.272 119.800 -0.502 0.000 2.297 237 Q HA -0.180 4.160 4.340 -0.000 0.000 0.208 237 Q C 1.929 177.809 176.000 -0.201 0.000 0.981 237 Q CA 1.684 57.285 55.803 -0.337 0.000 0.876 237 Q CB -0.196 28.412 28.738 -0.216 0.000 0.921 237 Q HN 0.814 nan 8.270 nan 0.000 0.446 238 K N 1.019 121.285 120.400 -0.223 0.000 1.992 238 K HA -0.085 4.235 4.320 -0.000 0.000 0.210 238 K C 1.469 177.938 176.600 -0.219 0.000 1.036 238 K CA 0.786 56.946 56.287 -0.211 0.000 0.946 238 K CB 0.002 32.342 32.500 -0.268 0.000 0.742 238 K HN -0.001 nan 8.250 nan 0.000 0.442 239 E N 0.858 120.870 120.200 -0.314 0.000 2.510 239 E HA -0.125 4.225 4.350 -0.000 0.000 0.202 239 E C 1.561 178.084 176.600 -0.129 0.000 1.072 239 E CA 0.085 56.340 56.400 -0.241 0.000 0.883 239 E CB -0.100 29.407 29.700 -0.321 0.000 0.818 239 E HN 0.418 nan 8.360 nan 0.000 0.548 240 I N 0.607 121.111 120.570 -0.110 0.000 3.111 240 I HA -0.106 4.064 4.170 -0.000 0.000 0.272 240 I C 0.509 176.614 176.117 -0.020 0.000 1.268 240 I CA 0.397 61.677 61.300 -0.034 0.000 1.467 240 I CB 0.199 38.193 38.000 -0.011 0.000 1.087 240 I HN 0.047 nan 8.210 nan 0.000 0.467 241 N N 0.000 118.674 118.700 -0.043 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 241 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667