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 2byn_1_B DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSXXYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RER 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.315 176.300 0.025 0.000 2.045 -5 D CA 0.000 54.010 54.000 0.017 0.000 0.868 -5 D CB 0.000 40.807 40.800 0.012 0.000 0.688 -4 D N 1.521 121.935 120.400 0.023 0.000 2.144 -4 D HA -0.117 4.545 4.640 0.038 0.000 0.200 -4 D C 1.429 177.749 176.300 0.035 0.000 0.978 -4 D CA 1.004 55.017 54.000 0.023 0.000 0.833 -4 D CB 0.113 40.922 40.800 0.015 0.000 0.961 -4 D HN 0.224 nan 8.370 nan 0.000 0.470 -3 D N 0.604 121.034 120.400 0.049 0.000 2.149 -3 D HA -0.105 4.558 4.640 0.038 0.000 0.201 -3 D C 1.240 177.639 176.300 0.166 0.000 0.972 -3 D CA 0.644 54.695 54.000 0.086 0.000 0.835 -3 D CB 0.076 40.931 40.800 0.091 0.000 0.966 -3 D HN 0.033 nan 8.370 nan 0.000 0.476 -2 D N 0.352 120.821 120.400 0.115 0.000 2.149 -2 D HA -0.116 4.547 4.640 0.038 0.000 0.198 -2 D C 2.007 178.370 176.300 0.104 0.000 0.990 -2 D CA 0.973 55.030 54.000 0.095 0.000 0.839 -2 D CB 0.024 40.837 40.800 0.022 0.000 0.948 -2 D HN 0.202 nan 8.370 nan 0.000 0.460 -1 K N -0.219 120.222 120.400 0.068 0.000 2.057 -1 K HA -0.073 4.270 4.320 0.038 0.000 0.206 -1 K C 1.961 178.588 176.600 0.046 0.000 1.050 -1 K CA 0.351 56.667 56.287 0.048 0.000 0.935 -1 K CB -0.167 32.350 32.500 0.029 0.000 0.715 -1 K HN 0.041 nan 8.250 nan 0.000 0.439 0 L N 1.076 122.324 121.223 0.041 0.000 2.012 0 L HA -0.225 4.138 4.340 0.038 0.000 0.210 0 L C 2.320 179.180 176.870 -0.017 0.000 1.073 0 L CA 1.795 56.633 54.840 -0.003 0.000 0.748 0 L CB -0.500 41.541 42.059 -0.029 0.000 0.891 0 L HN 0.319 nan 8.230 nan 0.000 0.431 1 H N -1.109 117.954 119.070 -0.012 0.000 2.319 1 H HA -0.142 4.436 4.556 0.037 0.000 0.299 1 H C 2.436 177.756 175.328 -0.013 0.000 1.092 1 H CA 1.937 57.978 56.048 -0.013 0.000 1.302 1 H CB -0.212 29.544 29.762 -0.009 0.000 1.373 1 H HN 0.530 nan 8.280 nan 0.000 0.497 2 S N 0.545 116.320 115.700 0.125 0.000 2.383 2 S HA -0.165 4.328 4.470 0.038 0.000 0.227 2 S C 2.014 176.626 174.600 0.020 0.000 1.026 2 S CA 1.008 59.248 58.200 0.065 0.000 0.981 2 S CB -0.304 62.926 63.200 0.051 0.000 0.818 2 S HN 0.452 nan 8.310 nan 0.000 0.472 3 Q N 1.438 121.241 119.800 0.005 0.000 2.061 3 Q HA -0.027 4.336 4.340 0.038 0.000 0.204 3 Q C 2.682 178.653 176.000 -0.048 0.000 0.984 3 Q CA 1.588 57.375 55.803 -0.027 0.000 0.846 3 Q CB -0.638 28.084 28.738 -0.027 0.000 0.902 3 Q HN 0.766 nan 8.270 nan 0.000 0.421 4 A N 1.544 124.338 122.820 -0.043 0.000 1.883 4 A HA -0.231 4.111 4.320 0.038 0.000 0.217 4 A C 1.833 179.392 177.584 -0.040 0.000 1.186 4 A CA 1.665 53.668 52.037 -0.056 0.000 0.624 4 A CB -0.586 18.365 19.000 -0.082 0.000 0.822 4 A HN 0.303 nan 8.150 nan 0.000 0.444 5 N N -0.369 118.330 118.700 -0.002 0.000 2.166 5 N HA -0.130 4.633 4.740 0.038 0.000 0.186 5 N C 1.606 177.086 175.510 -0.049 0.000 1.019 5 N CA 1.484 54.555 53.050 0.035 0.000 0.856 5 N CB -0.453 38.082 38.487 0.079 0.000 0.993 5 N HN 0.428 nan 8.380 nan 0.000 0.426 6 L N 0.979 122.130 121.223 -0.120 0.000 2.056 6 L HA 0.037 4.400 4.340 0.038 0.000 0.207 6 L C 2.069 178.728 176.870 -0.352 0.000 1.078 6 L CA 1.388 56.066 54.840 -0.269 0.000 0.749 6 L CB -0.506 41.434 42.059 -0.198 0.000 0.901 6 L HN 0.045 nan 8.230 nan 0.000 0.433 7 M N -0.862 118.604 119.600 -0.223 0.000 2.175 7 M HA -0.176 4.327 4.480 0.038 0.000 0.264 7 M C 2.445 178.611 176.300 -0.222 0.000 1.063 7 M CA 1.447 56.619 55.300 -0.213 0.000 1.119 7 M CB -1.003 31.521 32.600 -0.126 0.000 1.377 7 M HN 0.334 nan 8.290 nan 0.000 0.415 8 R N 0.567 120.971 120.500 -0.160 0.000 2.092 8 R HA -0.147 4.216 4.340 0.038 0.000 0.231 8 R C 2.210 178.400 176.300 -0.183 0.000 1.119 8 R CA 0.973 57.014 56.100 -0.098 0.000 0.970 8 R CB -0.237 30.074 30.300 0.019 0.000 0.864 8 R HN 0.229 nan 8.270 nan 0.000 0.440 9 L N 1.458 122.437 121.223 -0.407 0.000 1.994 9 L HA -0.160 4.203 4.340 0.038 0.000 0.208 9 L C 1.733 178.060 176.870 -0.905 0.000 1.071 9 L CA 1.939 56.206 54.840 -0.955 0.000 0.745 9 L CB -0.356 40.875 42.059 -1.379 0.000 0.892 9 L HN 0.053 nan 8.230 nan 0.000 0.431 10 K N -0.956 118.879 120.400 -0.941 0.000 2.057 10 K HA -0.160 4.183 4.320 0.038 0.000 0.207 10 K C 2.353 178.515 176.600 -0.730 0.000 1.049 10 K CA 1.537 57.147 56.287 -1.128 0.000 0.931 10 K CB -0.442 31.514 32.500 -0.907 0.000 0.714 10 K HN 0.421 nan 8.250 nan 0.000 0.440 11 S N 1.192 116.663 115.700 -0.381 0.000 2.368 11 S HA -0.180 4.313 4.470 0.038 0.000 0.225 11 S C 1.453 175.973 174.600 -0.133 0.000 1.030 11 S CA 1.696 59.794 58.200 -0.169 0.000 0.999 11 S CB -0.280 62.857 63.200 -0.105 0.000 0.844 11 S HN 0.182 nan 8.310 nan 0.000 0.459 12 D N 1.109 121.407 120.400 -0.169 0.000 2.144 12 D HA -0.026 4.637 4.640 0.038 0.000 0.199 12 D C 1.930 178.178 176.300 -0.086 0.000 0.984 12 D CA 0.936 54.887 54.000 -0.082 0.000 0.834 12 D CB -0.335 40.453 40.800 -0.020 0.000 0.955 12 D HN 0.392 nan 8.370 nan 0.000 0.465 13 L N -0.628 120.456 121.223 -0.233 0.000 2.044 13 L HA -0.094 4.268 4.340 0.038 0.000 0.205 13 L C 2.087 179.037 176.870 0.133 0.000 1.075 13 L CA 0.710 55.477 54.840 -0.120 0.000 0.747 13 L CB -0.155 41.707 42.059 -0.329 0.000 0.903 13 L HN -0.020 nan 8.230 nan 0.000 0.435 14 F N 0.190 120.136 119.950 -0.007 0.000 2.208 14 F HA -0.015 4.533 4.527 0.035 0.000 0.282 14 F C 2.131 177.949 175.800 0.029 0.000 1.071 14 F CA 0.587 58.602 58.000 0.026 0.000 1.228 14 F CB -0.996 38.010 39.000 0.010 0.000 1.088 14 F HN 0.220 nan 8.300 nan 0.000 0.512 15 N N 0.337 119.166 118.700 0.216 0.000 2.279 15 N HA 0.103 4.866 4.740 0.038 0.000 0.226 15 N C 0.786 176.345 175.510 0.083 0.000 1.126 15 N CA 0.051 53.178 53.050 0.128 0.000 0.846 15 N CB 0.446 38.994 38.487 0.101 0.000 1.050 15 N HN 0.329 nan 8.380 nan 0.000 0.502 16 R N -0.671 119.878 120.500 0.082 0.000 2.576 16 R HA 0.242 4.604 4.340 0.038 0.000 0.237 16 R C 0.082 176.426 176.300 0.074 0.000 0.917 16 R CA -0.084 56.053 56.100 0.062 0.000 1.002 16 R CB 0.710 31.034 30.300 0.041 0.000 1.428 16 R HN -0.015 nan 8.270 nan 0.000 0.603 21 P HA 0.435 nan 4.420 nan 0.000 0.254 21 P C 0.466 177.420 177.300 -0.577 0.000 1.494 21 P CA 0.936 63.807 63.100 -0.381 0.000 0.961 21 P CB 0.208 31.780 31.700 -0.213 0.000 1.493 22 G N 1.918 109.878 108.800 -1.400 0.000 2.829 22 G HA2 -0.126 3.857 3.960 0.038 0.000 0.628 22 G HA3 -0.126 3.857 3.960 0.038 0.000 0.628 22 G C -3.040 171.251 174.900 -1.015 0.000 1.412 22 G CA -0.806 43.498 45.100 -1.327 0.000 0.864 22 G HN 0.233 nan 8.290 nan 0.000 0.544 23 P HA 0.472 nan 4.420 nan 0.000 0.274 23 P C 0.290 177.440 177.300 -0.249 0.000 1.237 23 P CA 0.714 63.548 63.100 -0.443 0.000 0.793 23 P CB 1.312 32.714 31.700 -0.497 0.000 0.977 24 T N -2.985 111.497 114.554 -0.121 0.000 2.812 24 T HA 0.297 4.670 4.350 0.038 0.000 0.294 24 T C 0.976 175.675 174.700 -0.002 0.000 1.159 24 T CA -0.857 61.235 62.100 -0.014 0.000 1.008 24 T CB 1.551 70.406 68.868 -0.021 0.000 1.289 24 T HN 0.254 nan 8.240 nan 0.000 0.514 25 K N -0.074 120.340 120.400 0.024 0.000 2.152 25 K HA -0.121 4.221 4.320 0.038 0.000 0.206 25 K C 0.756 177.328 176.600 -0.048 0.000 1.048 25 K CA 1.696 57.978 56.287 -0.008 0.000 0.933 25 K CB -0.245 32.231 32.500 -0.041 0.000 0.721 25 K HN 0.573 nan 8.250 nan 0.000 0.447 26 D N 0.028 120.406 120.400 -0.037 0.000 2.349 26 D HA -0.057 4.606 4.640 0.038 0.000 0.215 26 D C -0.077 176.208 176.300 -0.025 0.000 1.016 26 D CA 0.659 54.637 54.000 -0.036 0.000 0.870 26 D CB 0.325 41.107 40.800 -0.030 0.000 0.917 26 D HN 0.135 nan 8.370 nan 0.000 0.524 27 D N 0.485 120.870 120.400 -0.025 0.000 2.968 27 D HA 0.134 4.796 4.640 0.038 0.000 0.301 27 D C -2.696 173.586 176.300 -0.030 0.000 1.226 27 D CA -1.600 52.391 54.000 -0.015 0.000 0.746 27 D CB 1.263 42.062 40.800 -0.002 0.000 1.278 27 D HN -0.117 nan 8.370 nan 0.000 0.544 28 P HA 0.380 nan 4.420 nan 0.000 0.276 28 P C -0.863 176.419 177.300 -0.029 0.000 1.252 28 P CA -0.796 62.286 63.100 -0.029 0.000 0.802 28 P CB 1.517 33.221 31.700 0.007 0.000 1.035 29 L N 0.341 121.541 121.223 -0.038 0.000 2.388 29 L HA 0.531 4.894 4.340 0.038 0.000 0.264 29 L C -0.745 176.147 176.870 0.036 0.000 0.998 29 L CA -0.145 54.689 54.840 -0.009 0.000 0.817 29 L CB 2.089 44.107 42.059 -0.069 0.000 1.338 29 L HN 0.266 nan 8.230 nan 0.000 0.414 30 T N 3.337 117.937 114.554 0.076 0.000 2.771 30 T HA 0.612 4.985 4.350 0.038 0.000 0.281 30 T C -0.729 174.064 174.700 0.155 0.000 0.982 30 T CA -0.357 61.800 62.100 0.094 0.000 0.978 30 T CB 1.260 70.172 68.868 0.073 0.000 0.930 30 T HN 0.335 nan 8.240 nan 0.000 0.447 31 V N 4.167 124.170 119.914 0.148 0.000 2.370 31 V HA 0.365 4.508 4.120 0.038 0.000 0.283 31 V C 0.487 176.662 176.094 0.135 0.000 1.023 31 V CA -0.736 61.684 62.300 0.200 0.000 0.857 31 V CB 1.575 33.494 31.823 0.160 0.000 0.985 31 V HN 0.947 nan 8.190 nan 0.000 0.443 32 T N 7.127 121.760 114.554 0.132 0.000 2.806 32 T HA 0.646 5.019 4.350 0.038 0.000 0.290 32 T C -0.264 174.450 174.700 0.023 0.000 0.966 32 T CA -0.155 61.982 62.100 0.062 0.000 1.060 32 T CB 0.562 69.455 68.868 0.040 0.000 0.927 32 T HN 0.348 nan 8.240 nan 0.000 0.485 33 L N 2.168 123.368 121.223 -0.037 0.000 2.354 33 L HA 0.856 5.218 4.340 0.038 0.000 0.269 33 L C 0.440 177.190 176.870 -0.200 0.000 1.005 33 L CA -0.926 53.814 54.840 -0.166 0.000 0.819 33 L CB 2.227 44.164 42.059 -0.203 0.000 1.311 33 L HN 0.803 nan 8.230 nan 0.000 0.423 34 G N 1.321 109.910 108.800 -0.352 0.000 2.753 34 G HA2 0.663 4.645 3.960 0.038 0.000 0.297 34 G HA3 0.663 4.645 3.960 0.038 0.000 0.297 34 G C -1.768 172.876 174.900 -0.427 0.000 1.430 34 G CA -0.318 44.636 45.100 -0.244 0.000 1.040 34 G HN 0.215 nan 8.290 nan 0.000 0.530 35 F N 0.676 120.538 119.950 -0.147 0.000 2.450 35 F HA 0.591 5.141 4.527 0.039 0.000 0.332 35 F C 0.624 176.383 175.800 -0.069 0.000 1.093 35 F CA -0.529 57.369 58.000 -0.169 0.000 1.003 35 F CB 2.924 41.730 39.000 -0.322 0.000 1.151 35 F HN 0.233 nan 8.300 nan 0.000 0.474 36 T N 4.633 119.278 114.554 0.151 0.000 2.788 36 T HA 0.355 4.728 4.350 0.038 0.000 0.296 36 T C -0.875 173.841 174.700 0.027 0.000 1.009 36 T CA -0.404 61.742 62.100 0.077 0.000 0.949 36 T CB 0.681 69.599 68.868 0.083 0.000 0.946 36 T HN 0.307 nan 8.240 nan 0.000 0.453 37 L N 3.980 125.250 121.223 0.078 0.000 2.281 37 L HA 0.372 4.734 4.340 0.038 0.000 0.285 37 L C 1.084 178.049 176.870 0.158 0.000 1.074 37 L CA 0.414 55.339 54.840 0.141 0.000 0.817 37 L CB 0.825 42.977 42.059 0.154 0.000 1.168 37 L HN 0.631 nan 8.230 nan 0.000 0.434 38 Q N 1.795 121.595 119.800 -0.000 0.000 2.324 38 Q HA 0.170 4.532 4.340 0.038 0.000 0.207 38 Q C -0.494 175.319 176.000 -0.313 0.000 0.928 38 Q CA 0.471 56.178 55.803 -0.160 0.000 0.890 38 Q CB 0.780 29.338 28.738 -0.300 0.000 1.001 38 Q HN 0.700 nan 8.270 nan 0.000 0.517 39 D N -0.973 119.348 120.400 -0.133 0.000 2.836 39 D HA 0.270 4.933 4.640 0.038 0.000 0.215 39 D C -1.541 174.828 176.300 0.114 0.000 1.255 39 D CA -0.382 53.516 54.000 -0.170 0.000 0.822 39 D CB 1.520 42.233 40.800 -0.145 0.000 1.656 39 D HN -0.047 nan 8.370 nan 0.000 0.511 40 I N 3.811 124.526 120.570 0.240 0.000 2.291 40 I HA 0.140 4.333 4.170 0.038 0.000 0.292 40 I C 1.375 177.610 176.117 0.197 0.000 1.064 40 I CA -0.478 60.892 61.300 0.117 0.000 1.269 40 I CB 1.309 39.266 38.000 -0.072 0.000 1.418 40 I HN 0.268 nan 8.210 nan 0.000 0.485 41 V N 5.130 125.111 119.914 0.112 0.000 2.446 41 V HA -0.007 4.135 4.120 0.038 0.000 0.244 41 V C 0.822 177.032 176.094 0.194 0.000 1.039 41 V CA 1.235 63.611 62.300 0.128 0.000 1.045 41 V CB -0.335 31.520 31.823 0.053 0.000 0.681 41 V HN 0.698 nan 8.190 nan 0.000 0.459 42 K N -0.268 120.207 120.400 0.125 0.000 2.523 42 K HA 0.669 5.011 4.320 0.038 0.000 0.257 42 K C -1.684 174.909 176.600 -0.011 0.000 0.932 42 K CA -0.371 55.993 56.287 0.129 0.000 0.812 42 K CB 2.252 34.794 32.500 0.070 0.000 1.326 42 K HN 0.142 nan 8.250 nan 0.000 0.433 43 A N 3.176 126.006 122.820 0.017 0.000 2.363 43 A HA 0.282 4.625 4.320 0.038 0.000 0.296 43 A C -1.437 176.160 177.584 0.022 0.000 1.237 43 A CA -0.621 51.376 52.037 -0.066 0.000 0.773 43 A CB 0.993 19.902 19.000 -0.153 0.000 1.153 43 A HN 0.677 nan 8.150 nan 0.000 0.473 44 D N 2.737 123.128 120.400 -0.015 0.000 2.396 44 D HA 0.220 4.882 4.640 0.038 0.000 0.225 44 D C 1.321 177.615 176.300 -0.009 0.000 1.121 44 D CA 0.430 54.430 54.000 0.001 0.000 0.853 44 D CB 1.203 41.997 40.800 -0.011 0.000 1.043 44 D HN 0.451 nan 8.370 nan 0.000 0.500 45 S N 1.519 117.225 115.700 0.010 0.000 2.561 45 S HA -0.125 4.368 4.470 0.038 0.000 0.225 45 S C 1.707 176.306 174.600 -0.002 0.000 0.977 45 S CA 0.783 58.984 58.200 0.003 0.000 0.926 45 S CB -0.106 63.103 63.200 0.016 0.000 0.769 45 S HN 0.344 nan 8.310 nan 0.000 0.533 46 S N 1.513 117.213 115.700 0.000 0.000 2.470 46 S HA -0.024 4.468 4.470 0.038 0.000 0.225 46 S C 1.694 176.289 174.600 -0.009 0.000 1.006 46 S CA 0.887 59.086 58.200 -0.002 0.000 0.934 46 S CB -0.722 62.479 63.200 0.002 0.000 0.778 46 S HN 0.750 nan 8.310 nan 0.000 0.517 47 T N -2.454 112.091 114.554 -0.016 0.000 3.004 47 T HA 0.294 4.667 4.350 0.038 0.000 0.266 47 T C 0.058 174.736 174.700 -0.036 0.000 0.986 47 T CA -0.181 61.906 62.100 -0.022 0.000 0.902 47 T CB -0.428 68.427 68.868 -0.022 0.000 1.118 47 T HN 0.216 nan 8.240 nan 0.000 0.522 48 N N 2.191 120.864 118.700 -0.044 0.000 2.696 48 N HA -0.127 4.635 4.740 0.038 0.000 0.256 48 N C -0.992 174.450 175.510 -0.114 0.000 1.031 48 N CA 0.835 53.844 53.050 -0.068 0.000 0.730 48 N CB -1.253 37.202 38.487 -0.053 0.000 0.894 48 N HN 0.764 nan 8.380 nan 0.000 0.544 49 E N -0.630 119.494 120.200 -0.127 0.000 2.256 49 E HA 0.617 4.990 4.350 0.038 0.000 0.268 49 E C -0.653 175.812 176.600 -0.224 0.000 0.877 49 E CA -0.829 55.461 56.400 -0.184 0.000 0.757 49 E CB 2.306 31.945 29.700 -0.102 0.000 1.183 49 E HN -0.024 nan 8.360 nan 0.000 0.418 50 V N 2.433 122.106 119.914 -0.400 0.000 2.680 50 V HA 0.329 4.472 4.120 0.038 0.000 0.309 50 V C -0.985 175.010 176.094 -0.165 0.000 1.052 50 V CA -0.880 61.216 62.300 -0.341 0.000 0.908 50 V CB 2.139 33.678 31.823 -0.473 0.000 1.001 50 V HN 0.634 nan 8.190 nan 0.000 0.431 51 D N 3.975 124.347 120.400 -0.047 0.000 2.344 51 D HA 0.627 5.290 4.640 0.038 0.000 0.239 51 D C -0.622 175.729 176.300 0.084 0.000 1.064 51 D CA -0.053 53.982 54.000 0.058 0.000 0.829 51 D CB 1.668 42.486 40.800 0.029 0.000 1.129 51 D HN 0.286 nan 8.370 nan 0.000 0.506 52 L N 1.082 122.407 121.223 0.169 0.000 2.334 52 L HA 0.668 5.030 4.340 0.038 0.000 0.273 52 L C -0.394 176.508 176.870 0.053 0.000 1.013 52 L CA -1.258 53.679 54.840 0.161 0.000 0.816 52 L CB 1.920 44.158 42.059 0.299 0.000 1.278 52 L HN -0.028 nan 8.230 nan 0.000 0.431 53 V N 2.440 122.360 119.914 0.010 0.000 2.409 53 V HA 0.514 4.657 4.120 0.038 0.000 0.291 53 V C -0.987 175.058 176.094 -0.082 0.000 1.020 53 V CA -0.525 61.696 62.300 -0.132 0.000 0.848 53 V CB 1.185 32.940 31.823 -0.114 0.000 0.990 53 V HN 0.669 nan 8.190 nan 0.000 0.430 54 Y N 2.672 122.955 120.300 -0.029 0.000 2.625 54 Y HA 0.751 5.323 4.550 0.037 0.000 0.338 54 Y C -1.454 174.462 175.900 0.028 0.000 1.123 54 Y CA -2.185 55.868 58.100 -0.078 0.000 1.046 54 Y CB 1.249 39.750 38.460 0.068 0.000 1.299 54 Y HN 0.489 nan 8.280 nan 0.000 0.464 55 Y N 0.756 121.210 120.300 0.256 0.000 2.328 55 Y HA 0.393 4.966 4.550 0.038 0.000 0.337 55 Y C -0.004 175.961 175.900 0.109 0.000 1.008 55 Y CA -1.017 57.148 58.100 0.108 0.000 1.129 55 Y CB 1.845 40.313 38.460 0.014 0.000 1.185 55 Y HN 0.664 nan 8.280 nan 0.000 0.476 56 E N 4.461 124.743 120.200 0.136 0.000 2.101 56 E HA 0.092 4.465 4.350 0.038 0.000 0.260 56 E C -1.038 175.391 176.600 -0.285 0.000 0.897 56 E CA -0.650 55.582 56.400 -0.279 0.000 0.744 56 E CB 0.945 30.453 29.700 -0.321 0.000 1.140 56 E HN 0.674 nan 8.360 nan 0.000 0.419 57 Q N 3.923 123.557 119.800 -0.276 0.000 2.293 57 Q HA 0.078 4.440 4.340 0.038 0.000 0.263 57 Q C -0.880 175.027 176.000 -0.155 0.000 1.002 57 Q CA 0.105 55.802 55.803 -0.177 0.000 0.910 57 Q CB 0.778 29.446 28.738 -0.117 0.000 1.185 57 Q HN 0.551 nan 8.270 nan 0.000 0.401 58 Q N 3.809 123.595 119.800 -0.024 0.000 2.333 58 Q HA 0.532 4.895 4.340 0.038 0.000 0.267 58 Q C -1.016 175.114 176.000 0.217 0.000 1.012 58 Q CA -0.567 55.333 55.803 0.162 0.000 0.824 58 Q CB 2.317 31.275 28.738 0.367 0.000 1.290 58 Q HN 0.457 nan 8.270 nan 0.000 0.449 59 R N 2.027 122.668 120.500 0.236 0.000 2.575 59 R HA 0.583 4.946 4.340 0.038 0.000 0.293 59 R C -1.527 174.960 176.300 0.313 0.000 0.983 59 R CA -0.558 55.599 56.100 0.094 0.000 0.887 59 R CB 1.635 31.929 30.300 -0.010 0.000 1.184 59 R HN 0.743 nan 8.270 nan 0.000 0.445 60 W N 1.217 122.540 121.300 0.039 0.000 2.961 60 W HA 0.597 5.277 4.660 0.033 0.000 0.368 60 W C -1.791 174.729 176.519 0.002 0.000 1.213 60 W CA -1.070 56.300 57.345 0.043 0.000 1.173 60 W CB 1.033 30.566 29.460 0.121 0.000 1.487 60 W HN 0.321 nan 8.180 nan 0.000 0.585 61 K N 1.683 122.165 120.400 0.136 0.000 2.535 61 K HA 0.627 4.970 4.320 0.038 0.000 0.250 61 K C -2.014 174.605 176.600 0.032 0.000 0.948 61 K CA -0.585 55.688 56.287 -0.023 0.000 0.796 61 K CB 1.573 34.042 32.500 -0.051 0.000 1.216 61 K HN 0.728 nan 8.250 nan 0.000 0.432 62 L N 4.207 125.410 121.223 -0.033 0.000 2.356 62 L HA 0.340 4.702 4.340 0.038 0.000 0.277 62 L C 0.699 177.521 176.870 -0.080 0.000 0.996 62 L CA -1.077 53.699 54.840 -0.106 0.000 0.822 62 L CB 1.673 43.593 42.059 -0.231 0.000 1.256 62 L HN 0.724 nan 8.230 nan 0.000 0.413 63 N N 0.752 119.413 118.700 -0.066 0.000 2.137 63 N HA -0.183 4.580 4.740 0.038 0.000 0.190 63 N C 1.776 177.288 175.510 0.003 0.000 1.017 63 N CA 1.719 54.754 53.050 -0.025 0.000 0.859 63 N CB -0.067 38.416 38.487 -0.008 0.000 1.002 63 N HN 0.719 nan 8.380 nan 0.000 0.428 64 S N -0.417 115.272 115.700 -0.018 0.000 2.507 64 S HA 0.032 4.525 4.470 0.038 0.000 0.235 64 S C 1.532 176.191 174.600 0.098 0.000 0.988 64 S CA 0.441 58.664 58.200 0.038 0.000 0.944 64 S CB -0.236 62.978 63.200 0.024 0.000 0.762 64 S HN 0.266 nan 8.310 nan 0.000 0.526 65 L N 0.226 121.505 121.223 0.094 0.000 2.667 65 L HA 0.395 4.758 4.340 0.038 0.000 0.232 65 L C 0.507 177.544 176.870 0.278 0.000 1.138 65 L CA -0.172 54.791 54.840 0.206 0.000 0.921 65 L CB -0.173 41.985 42.059 0.166 0.000 1.180 65 L HN 0.266 nan 8.230 nan 0.000 0.487 66 M N 0.300 119.995 119.600 0.160 0.000 2.242 66 M HA 0.216 4.719 4.480 0.038 0.000 0.344 66 M C -0.605 175.879 176.300 0.306 0.000 1.140 66 M CA 0.228 55.585 55.300 0.095 0.000 1.160 66 M CB 0.716 33.323 32.600 0.012 0.000 1.491 66 M HN 0.134 nan 8.290 nan 0.000 0.459 67 W N 0.819 122.176 121.300 0.095 0.000 3.025 67 W HA 0.532 5.207 4.660 0.025 0.000 0.343 67 W C -1.853 174.768 176.519 0.171 0.000 1.246 67 W CA -1.004 56.417 57.345 0.127 0.000 1.178 67 W CB 0.515 30.000 29.460 0.042 0.000 1.463 67 W HN 0.401 nan 8.180 nan 0.000 0.578 68 D N 1.855 122.484 120.400 0.382 0.000 2.359 68 D HA 0.361 5.023 4.640 0.038 0.000 0.230 68 D C -1.561 174.962 176.300 0.371 0.000 1.118 68 D CA -2.552 51.568 54.000 0.200 0.000 0.844 68 D CB 1.973 42.867 40.800 0.155 0.000 1.059 68 D HN 0.031 nan 8.370 nan 0.000 0.493 69 P HA -0.141 nan 4.420 nan 0.000 0.217 69 P C 0.881 178.304 177.300 0.205 0.000 1.148 69 P CA 0.899 64.157 63.100 0.263 0.000 0.828 69 P CB 0.263 31.930 31.700 -0.054 0.000 0.783 70 N N -0.391 118.363 118.700 0.091 0.000 2.364 70 N HA -0.138 4.625 4.740 0.038 0.000 0.183 70 N C 1.343 176.859 175.510 0.010 0.000 1.022 70 N CA 0.974 54.047 53.050 0.038 0.000 0.883 70 N CB -0.385 38.105 38.487 0.004 0.000 0.965 70 N HN 0.414 nan 8.380 nan 0.000 0.438 71 E N -0.539 119.669 120.200 0.014 0.000 2.435 71 E HA -0.036 4.337 4.350 0.038 0.000 0.195 71 E C -0.156 176.148 176.600 -0.494 0.000 1.029 71 E CA 0.420 56.681 56.400 -0.233 0.000 0.865 71 E CB 0.179 29.693 29.700 -0.310 0.000 0.833 71 E HN 0.440 nan 8.360 nan 0.000 0.510 72 Y N -0.231 120.106 120.300 0.062 0.000 2.577 72 Y HA 0.294 4.860 4.550 0.027 0.000 0.307 72 Y C 0.803 176.717 175.900 0.022 0.000 0.940 72 Y CA -0.370 57.736 58.100 0.010 0.000 1.132 72 Y CB 1.205 39.628 38.460 -0.061 0.000 1.184 72 Y HN -0.001 nan 8.280 nan 0.000 0.611 73 G N 1.726 110.582 108.800 0.093 0.000 2.305 73 G HA2 -0.427 3.556 3.960 0.038 0.000 0.287 73 G HA3 -0.427 3.556 3.960 0.038 0.000 0.287 73 G C 0.574 175.524 174.900 0.084 0.000 1.036 73 G CA 0.982 46.123 45.100 0.067 0.000 0.887 73 G HN 0.875 nan 8.290 nan 0.000 0.505 74 N N -2.294 116.469 118.700 0.105 0.000 2.782 74 N HA -0.196 4.567 4.740 0.038 0.000 0.251 74 N C 0.516 176.110 175.510 0.140 0.000 1.101 74 N CA 0.525 53.632 53.050 0.094 0.000 0.764 74 N CB -0.826 37.687 38.487 0.044 0.000 1.122 74 N HN 0.687 nan 8.380 nan 0.000 0.561 75 I N 1.093 121.792 120.570 0.216 0.000 2.598 75 I HA -0.022 4.171 4.170 0.038 0.000 0.284 75 I C 1.850 178.239 176.117 0.453 0.000 1.140 75 I CA 0.691 62.153 61.300 0.270 0.000 1.420 75 I CB 1.051 39.163 38.000 0.188 0.000 1.387 75 I HN 0.214 nan 8.210 nan 0.000 0.553 76 T N -0.103 114.669 114.554 0.363 0.000 2.971 76 T HA 0.229 4.602 4.350 0.038 0.000 0.252 76 T C -0.087 174.898 174.700 0.474 0.000 1.022 76 T CA -0.114 62.190 62.100 0.339 0.000 0.980 76 T CB -0.041 68.925 68.868 0.163 0.000 1.044 76 T HN 0.697 nan 8.240 nan 0.000 0.501 77 D N 0.708 121.398 120.400 0.484 0.000 2.665 77 D HA 0.567 5.230 4.640 0.038 0.000 0.287 77 D C -0.995 175.544 176.300 0.399 0.000 1.266 77 D CA -1.157 53.087 54.000 0.406 0.000 0.830 77 D CB 0.672 41.556 40.800 0.140 0.000 1.356 77 D HN 0.310 nan 8.370 nan 0.000 0.437 78 F N -3.165 116.876 119.950 0.151 0.000 2.693 78 F HA 0.783 5.330 4.527 0.033 0.000 0.309 78 F C -1.235 174.596 175.800 0.050 0.000 1.129 78 F CA -1.273 56.757 58.000 0.050 0.000 0.948 78 F CB 1.174 40.144 39.000 -0.050 0.000 1.315 78 F HN 0.128 nan 8.300 nan 0.000 0.447 79 R N 1.048 121.681 120.500 0.222 0.000 2.404 79 R HA 0.772 5.134 4.340 0.038 0.000 0.291 79 R C -0.632 175.834 176.300 0.278 0.000 1.025 79 R CA -0.804 55.380 56.100 0.139 0.000 0.991 79 R CB 1.092 31.453 30.300 0.102 0.000 1.053 79 R HN 0.921 nan 8.270 nan 0.000 0.479 80 T N -0.569 114.101 114.554 0.193 0.000 2.889 80 T HA 0.212 4.584 4.350 0.038 0.000 0.315 80 T C -0.882 173.880 174.700 0.103 0.000 1.291 80 T CA -0.497 61.749 62.100 0.245 0.000 1.028 80 T CB 1.210 70.372 68.868 0.490 0.000 1.235 80 T HN 0.538 nan 8.240 nan 0.000 0.491 81 S N 2.123 117.867 115.700 0.074 0.000 2.546 81 S HA 0.317 4.810 4.470 0.038 0.000 0.290 81 S C 1.741 176.296 174.600 -0.074 0.000 1.290 81 S CA 0.296 58.499 58.200 0.005 0.000 1.069 81 S CB 0.193 63.394 63.200 0.001 0.000 0.846 81 S HN 0.945 nan 8.310 nan 0.000 0.495 82 A N 4.876 127.613 122.820 -0.139 0.000 2.076 82 A HA 0.047 4.389 4.320 0.038 0.000 0.220 82 A C 2.288 179.742 177.584 -0.217 0.000 1.160 82 A CA 1.786 53.640 52.037 -0.305 0.000 0.653 82 A CB -1.133 17.520 19.000 -0.580 0.000 0.801 82 A HN 1.303 nan 8.150 nan 0.000 0.455 83 A N -0.418 122.317 122.820 -0.140 0.000 2.119 83 A HA -0.045 4.298 4.320 0.038 0.000 0.217 83 A C 1.431 178.926 177.584 -0.148 0.000 1.153 83 A CA 1.401 53.368 52.037 -0.116 0.000 0.692 83 A CB -0.304 18.653 19.000 -0.072 0.000 0.799 83 A HN 0.420 nan 8.150 nan 0.000 0.458 84 D N -0.166 120.108 120.400 -0.210 0.000 2.347 84 D HA 0.107 4.769 4.640 0.038 0.000 0.215 84 D C 0.832 176.831 176.300 -0.502 0.000 0.976 84 D CA 0.763 54.512 54.000 -0.420 0.000 0.884 84 D CB 0.002 40.451 40.800 -0.586 0.000 0.915 84 D HN 0.730 nan 8.370 nan 0.000 0.526 85 I N -4.697 115.732 120.570 -0.236 0.000 3.145 85 I HA 0.482 4.675 4.170 0.038 0.000 0.313 85 I C -0.703 175.474 176.117 0.100 0.000 1.122 85 I CA -1.550 59.721 61.300 -0.047 0.000 0.987 85 I CB 1.668 39.703 38.000 0.058 0.000 1.236 85 I HN -0.249 nan 8.210 nan 0.000 0.453 86 W N 3.682 125.037 121.300 0.092 0.000 2.210 86 W HA 0.506 5.192 4.660 0.044 0.000 0.330 86 W C -0.309 176.250 176.519 0.066 0.000 1.334 86 W CA 0.666 58.081 57.345 0.117 0.000 1.227 86 W CB 0.890 30.527 29.460 0.295 0.000 1.178 86 W HN 0.762 nan 8.180 nan 0.000 0.560 87 T N 4.801 118.777 114.554 -0.964 0.000 2.900 87 T HA 0.563 4.936 4.350 0.038 0.000 0.295 87 T C -2.652 170.948 174.700 -1.832 0.000 1.044 87 T CA -2.197 59.233 62.100 -1.116 0.000 0.995 87 T CB 1.739 70.295 68.868 -0.520 0.000 1.072 87 T HN 0.321 nan 8.240 nan 0.000 0.473 88 P HA 0.219 nan 4.420 nan 0.000 0.275 88 P C -0.272 176.807 177.300 -0.369 0.000 1.228 88 P CA -0.191 62.353 63.100 -0.927 0.000 0.786 88 P CB 0.604 31.979 31.700 -0.541 0.000 0.927 89 D N 2.963 123.302 120.400 -0.102 0.000 3.085 89 D HA 0.034 4.697 4.640 0.038 0.000 0.243 89 D C 0.097 176.489 176.300 0.153 0.000 1.232 89 D CA -0.268 53.762 54.000 0.050 0.000 0.913 89 D CB -0.466 40.428 40.800 0.158 0.000 1.108 89 D HN 0.068 nan 8.370 nan 0.000 0.468 90 I N 1.355 121.988 120.570 0.105 0.000 2.517 90 I HA 0.113 4.306 4.170 0.038 0.000 0.285 90 I C 0.520 176.771 176.117 0.223 0.000 1.106 90 I CA 0.195 61.597 61.300 0.170 0.000 1.402 90 I CB 0.231 38.298 38.000 0.113 0.000 1.399 90 I HN 0.015 nan 8.210 nan 0.000 0.535 91 T N 5.049 119.770 114.554 0.279 0.000 2.916 91 T HA 0.601 4.973 4.350 0.038 0.000 0.298 91 T C -0.046 174.736 174.700 0.138 0.000 1.031 91 T CA -0.618 61.636 62.100 0.256 0.000 0.993 91 T CB 2.008 71.069 68.868 0.321 0.000 1.045 91 T HN 0.678 nan 8.240 nan 0.000 0.454 92 A N 1.684 124.506 122.820 0.004 0.000 2.450 92 A HA 0.440 4.782 4.320 0.038 0.000 0.255 92 A C 0.208 177.778 177.584 -0.024 0.000 1.096 92 A CA -0.092 51.680 52.037 -0.440 0.000 0.778 92 A CB -0.096 18.649 19.000 -0.425 0.000 1.031 92 A HN 0.889 nan 8.150 nan 0.000 0.494 93 Y N 1.416 121.629 120.300 -0.145 0.000 2.544 93 Y HA 0.043 4.615 4.550 0.037 0.000 0.286 93 Y C 1.693 177.619 175.900 0.043 0.000 1.141 93 Y CA 0.678 58.815 58.100 0.060 0.000 1.299 93 Y CB -0.079 38.419 38.460 0.064 0.000 1.030 93 Y HN 0.721 nan 8.280 nan 0.000 0.543 94 S N -1.671 114.099 115.700 0.116 0.000 2.901 94 S HA 0.201 4.694 4.470 0.038 0.000 0.248 94 S C 0.164 174.840 174.600 0.127 0.000 1.021 94 S CA -0.519 57.752 58.200 0.120 0.000 1.090 94 S CB -0.576 62.704 63.200 0.133 0.000 1.039 94 S HN 0.149 nan 8.310 nan 0.000 0.514 95 S N 1.494 117.245 115.700 0.084 0.000 2.568 95 S HA 0.321 4.813 4.470 0.038 0.000 0.282 95 S C 1.005 175.646 174.600 0.067 0.000 1.338 95 S CA 0.411 58.668 58.200 0.094 0.000 1.045 95 S CB 0.839 64.071 63.200 0.052 0.000 0.873 95 S HN 0.683 nan 8.310 nan 0.000 0.516 96 T N -0.567 114.025 114.554 0.063 0.000 3.044 96 T HA 0.385 4.757 4.350 0.038 0.000 0.260 96 T C 0.358 175.069 174.700 0.017 0.000 1.019 96 T CA -0.583 61.535 62.100 0.030 0.000 0.921 96 T CB -0.189 68.689 68.868 0.016 0.000 1.053 96 T HN 0.724 nan 8.240 nan 0.000 0.533 97 R N 0.859 121.373 120.500 0.023 0.000 2.707 97 R HA 0.533 4.896 4.340 0.038 0.000 0.272 97 R C -3.233 173.073 176.300 0.009 0.000 1.011 97 R CA -2.007 54.100 56.100 0.012 0.000 0.893 97 R CB 0.914 31.224 30.300 0.017 0.000 1.233 97 R HN 0.040 nan 8.270 nan 0.000 0.464 98 P HA 0.027 nan 4.420 nan 0.000 0.268 98 P C -0.363 176.944 177.300 0.012 0.000 1.205 98 P CA -0.356 62.740 63.100 -0.006 0.000 0.771 98 P CB 0.488 32.178 31.700 -0.016 0.000 0.858 99 V N 3.677 123.605 119.914 0.023 0.000 2.694 99 V HA -0.074 4.069 4.120 0.038 0.000 0.306 99 V C 0.721 176.821 176.094 0.010 0.000 1.054 99 V CA 0.584 62.904 62.300 0.034 0.000 1.161 99 V CB -0.129 31.733 31.823 0.065 0.000 0.916 99 V HN 0.512 nan 8.190 nan 0.000 0.490 100 Q N 2.938 122.734 119.800 -0.007 0.000 2.290 100 Q HA 0.459 4.821 4.340 0.038 0.000 0.259 100 Q C -0.928 175.054 176.000 -0.031 0.000 0.941 100 Q CA -0.594 55.199 55.803 -0.017 0.000 0.912 100 Q CB 2.085 30.810 28.738 -0.020 0.000 1.244 100 Q HN 0.611 nan 8.270 nan 0.000 0.441 101 V N 5.034 124.937 119.914 -0.018 0.000 2.461 101 V HA 0.098 4.240 4.120 0.038 0.000 0.275 101 V C 0.758 176.837 176.094 -0.025 0.000 1.047 101 V CA 0.102 62.390 62.300 -0.020 0.000 0.955 101 V CB 0.831 32.658 31.823 0.006 0.000 0.988 101 V HN 0.793 nan 8.190 nan 0.000 0.471 102 L N 3.831 125.032 121.223 -0.037 0.000 2.693 102 L HA 0.252 4.614 4.340 0.038 0.000 0.235 102 L C 0.788 177.639 176.870 -0.032 0.000 1.127 102 L CA 0.195 55.017 54.840 -0.031 0.000 0.914 102 L CB 0.392 42.433 42.059 -0.029 0.000 1.193 102 L HN 0.777 nan 8.230 nan 0.000 0.502 103 S N -1.540 114.137 115.700 -0.040 0.000 2.599 103 S HA 0.684 5.177 4.470 0.038 0.000 0.287 103 S C -2.844 171.748 174.600 -0.013 0.000 1.105 103 S CA -1.534 56.636 58.200 -0.050 0.000 0.899 103 S CB 1.615 64.751 63.200 -0.108 0.000 1.100 103 S HN -0.239 nan 8.310 nan 0.000 0.482 104 P HA 0.187 nan 4.420 nan 0.000 0.265 104 P C -0.787 176.576 177.300 0.104 0.000 1.193 104 P CA -0.030 63.093 63.100 0.037 0.000 0.765 104 P CB 0.205 31.921 31.700 0.026 0.000 0.823 105 Q N 3.056 122.937 119.800 0.135 0.000 2.844 105 Q HA 0.324 4.686 4.340 0.038 0.000 0.235 105 Q C -0.194 175.919 176.000 0.188 0.000 1.336 105 Q CA 0.301 56.261 55.803 0.262 0.000 1.026 105 Q CB -0.323 28.530 28.738 0.191 0.000 1.513 105 Q HN 0.488 nan 8.270 nan 0.000 0.577 106 I N 0.507 121.228 120.570 0.252 0.000 2.533 106 I HA 0.618 4.811 4.170 0.038 0.000 0.290 106 I C -0.397 175.840 176.117 0.200 0.000 1.056 106 I CA -0.957 60.426 61.300 0.138 0.000 1.057 106 I CB 2.111 40.168 38.000 0.094 0.000 1.240 106 I HN 0.262 nan 8.210 nan 0.000 0.423 107 A N 5.456 128.319 122.820 0.072 0.000 2.313 107 A HA 0.914 5.257 4.320 0.038 0.000 0.323 107 A C -0.986 176.579 177.584 -0.032 0.000 1.133 107 A CA -0.602 51.470 52.037 0.058 0.000 0.847 107 A CB 1.686 20.635 19.000 -0.085 0.000 1.308 107 A HN 0.400 nan 8.150 nan 0.000 0.475 108 V N 1.001 120.860 119.914 -0.093 0.000 2.409 108 V HA 0.440 4.583 4.120 0.038 0.000 0.291 108 V C -0.530 175.396 176.094 -0.280 0.000 1.020 108 V CA -0.478 61.724 62.300 -0.163 0.000 0.848 108 V CB 1.247 33.008 31.823 -0.103 0.000 0.990 108 V HN 0.603 nan 8.190 nan 0.000 0.430 109 V N 4.035 123.676 119.914 -0.456 0.000 2.435 109 V HA 0.531 4.674 4.120 0.038 0.000 0.290 109 V C 0.369 176.306 176.094 -0.262 0.000 1.030 109 V CA -0.214 61.808 62.300 -0.463 0.000 0.881 109 V CB 1.832 33.218 31.823 -0.728 0.000 0.983 109 V HN 0.929 nan 8.190 nan 0.000 0.445 110 T N 2.416 116.860 114.554 -0.183 0.000 2.918 110 T HA 0.311 4.683 4.350 0.038 0.000 0.286 110 T C 1.095 175.472 174.700 -0.539 0.000 1.026 110 T CA -0.130 61.849 62.100 -0.203 0.000 1.031 110 T CB 1.221 69.931 68.868 -0.264 0.000 1.046 110 T HN 0.990 nan 8.240 nan 0.000 0.479 111 H N 0.833 119.348 119.070 -0.925 0.000 2.489 111 H HA -0.097 4.480 4.556 0.034 0.000 0.295 111 H C 1.402 176.180 175.328 -0.916 0.000 1.082 111 H CA 1.833 56.776 56.048 -1.843 0.000 1.295 111 H CB -0.177 28.687 29.762 -1.497 0.000 1.380 111 H HN 0.552 nan 8.280 nan 0.000 0.548 112 D N -0.084 119.726 120.400 -0.984 0.000 2.352 112 D HA 0.040 4.702 4.640 0.038 0.000 0.232 112 D C 1.680 177.784 176.300 -0.328 0.000 1.055 112 D CA 0.622 54.291 54.000 -0.552 0.000 0.891 112 D CB -0.570 39.913 40.800 -0.527 0.000 0.897 112 D HN 0.701 nan 8.370 nan 0.000 0.529 113 G N 0.186 108.803 108.800 -0.304 0.000 2.176 113 G HA2 -0.279 3.704 3.960 0.038 0.000 0.253 113 G HA3 -0.279 3.704 3.960 0.038 0.000 0.253 113 G C 0.322 175.110 174.900 -0.186 0.000 0.979 113 G CA 0.381 45.392 45.100 -0.149 0.000 0.641 113 G HN 0.828 nan 8.290 nan 0.000 0.530 114 S N -0.607 114.938 115.700 -0.259 0.000 2.565 114 S HA 0.744 5.237 4.470 0.038 0.000 0.274 114 S C 0.001 174.373 174.600 -0.380 0.000 1.309 114 S CA -0.181 57.842 58.200 -0.294 0.000 1.043 114 S CB 2.647 65.694 63.200 -0.255 0.000 0.939 114 S HN 1.078 nan 8.310 nan 0.000 0.504 115 V N 3.939 123.492 119.914 -0.602 0.000 2.680 115 V HA 0.571 4.714 4.120 0.038 0.000 0.309 115 V C -0.261 175.402 176.094 -0.718 0.000 1.052 115 V CA -0.742 61.102 62.300 -0.760 0.000 0.908 115 V CB 1.706 32.773 31.823 -1.261 0.000 1.001 115 V HN 1.035 nan 8.190 nan 0.000 0.431 116 M N 5.017 124.355 119.600 -0.436 0.000 2.326 116 M HA 0.679 5.182 4.480 0.038 0.000 0.306 116 M C -2.294 173.974 176.300 -0.053 0.000 1.054 116 M CA -0.545 54.611 55.300 -0.241 0.000 0.922 116 M CB 1.851 34.360 32.600 -0.152 0.000 1.632 116 M HN 0.671 nan 8.290 nan 0.000 0.436 117 F N 6.555 126.421 119.950 -0.140 0.000 2.573 117 F HA 0.588 5.139 4.527 0.040 0.000 0.316 117 F C -1.692 174.106 175.800 -0.003 0.000 1.148 117 F CA -1.097 56.889 58.000 -0.024 0.000 0.940 117 F CB 1.357 40.434 39.000 0.128 0.000 1.214 117 F HN 0.486 nan 8.300 nan 0.000 0.448 118 I N 8.027 128.362 120.570 -0.391 0.000 2.833 118 I HA 0.234 4.427 4.170 0.038 0.000 0.286 118 I C -2.487 173.332 176.117 -0.497 0.000 1.287 118 I CA -1.605 59.470 61.300 -0.376 0.000 1.046 118 I CB 0.907 38.780 38.000 -0.211 0.000 1.612 118 I HN 0.292 nan 8.210 nan 0.000 0.585 119 P HA 0.171 nan 4.420 nan 0.000 0.271 119 P C -0.164 177.037 177.300 -0.165 0.000 1.220 119 P CA 0.010 62.840 63.100 -0.451 0.000 0.768 119 P CB 1.383 32.802 31.700 -0.468 0.000 0.848 120 A N 4.344 127.104 122.820 -0.101 0.000 2.363 120 A HA 0.374 4.717 4.320 0.038 0.000 0.270 120 A C 0.081 177.616 177.584 -0.082 0.000 1.121 120 A CA -0.199 51.859 52.037 0.035 0.000 0.800 120 A CB 0.231 19.278 19.000 0.079 0.000 1.052 120 A HN 0.598 nan 8.150 nan 0.000 0.493 121 Q N 0.511 120.169 119.800 -0.238 0.000 2.389 121 Q HA 0.449 4.812 4.340 0.038 0.000 0.277 121 Q C -0.811 174.923 176.000 -0.443 0.000 1.082 121 Q CA -0.738 54.868 55.803 -0.328 0.000 0.810 121 Q CB 2.923 31.442 28.738 -0.366 0.000 1.374 121 Q HN 0.786 nan 8.270 nan 0.000 0.422 122 R N 2.055 122.416 120.500 -0.231 0.000 2.295 122 R HA 0.506 4.869 4.340 0.038 0.000 0.324 122 R C -1.615 174.647 176.300 -0.063 0.000 0.968 122 R CA -0.547 55.460 56.100 -0.155 0.000 0.837 122 R CB 0.673 30.928 30.300 -0.076 0.000 1.133 122 R HN 0.493 nan 8.270 nan 0.000 0.450 123 L N 2.974 124.206 121.223 0.014 0.000 2.356 123 L HA 0.448 4.811 4.340 0.038 0.000 0.277 123 L C -1.137 175.859 176.870 0.210 0.000 0.996 123 L CA 0.014 54.948 54.840 0.157 0.000 0.822 123 L CB 2.317 44.572 42.059 0.326 0.000 1.256 123 L HN 0.522 nan 8.230 nan 0.000 0.413 124 S N 5.349 121.151 115.700 0.169 0.000 2.457 124 S HA 0.749 5.242 4.470 0.038 0.000 0.289 124 S C -0.733 174.007 174.600 0.234 0.000 1.163 124 S CA -0.338 57.952 58.200 0.151 0.000 1.078 124 S CB 0.373 63.609 63.200 0.059 0.000 0.987 124 S HN 0.514 nan 8.310 nan 0.000 0.482 125 F N 0.137 120.085 119.950 -0.003 0.000 2.664 125 F HA 0.676 5.226 4.527 0.038 0.000 0.317 125 F C -0.841 174.952 175.800 -0.011 0.000 1.108 125 F CA -1.660 56.331 58.000 -0.014 0.000 0.957 125 F CB 1.012 39.991 39.000 -0.035 0.000 1.365 125 F HN 0.257 nan 8.300 nan 0.000 0.475 126 M N 3.038 122.620 119.600 -0.031 0.000 2.251 126 M HA 0.361 4.864 4.480 0.038 0.000 0.346 126 M C -0.877 175.272 176.300 -0.251 0.000 1.499 126 M CA 0.019 55.252 55.300 -0.113 0.000 1.128 126 M CB 0.415 33.029 32.600 0.024 0.000 1.809 126 M HN 0.706 nan 8.290 nan 0.000 0.464 127 c N 3.795 122.206 118.600 -0.316 0.000 2.989 127 c HA 0.316 4.909 4.570 0.038 0.000 0.397 127 c C -1.376 172.629 174.090 -0.142 0.000 1.022 127 c CA -0.945 55.223 56.329 -0.267 0.000 1.232 127 c CB 1.542 43.709 42.510 -0.571 0.000 1.638 127 c HN 0.865 nan 8.230 nan 0.000 0.534 128 D N 6.568 126.930 120.400 -0.064 0.000 2.380 128 D HA 0.385 5.048 4.640 0.038 0.000 0.230 128 D C -1.317 174.961 176.300 -0.038 0.000 1.154 128 D CA -1.816 52.157 54.000 -0.045 0.000 0.859 128 D CB 1.528 42.308 40.800 -0.033 0.000 1.045 128 D HN 0.541 nan 8.370 nan 0.000 0.495 129 P HA 0.030 nan 4.420 nan 0.000 0.253 129 P C -0.008 177.235 177.300 -0.095 0.000 1.281 129 P CA -0.190 62.885 63.100 -0.042 0.000 0.792 129 P CB -0.160 31.557 31.700 0.029 0.000 1.193 130 T N 0.729 115.241 114.554 -0.070 0.000 2.933 130 T HA 0.272 4.644 4.350 0.038 0.000 0.306 130 T C 1.537 176.178 174.700 -0.097 0.000 1.045 130 T CA 1.666 63.728 62.100 -0.063 0.000 1.143 130 T CB -0.124 68.718 68.868 -0.044 0.000 1.003 130 T HN 0.387 nan 8.240 nan 0.000 0.540 131 G N 1.964 110.715 108.800 -0.081 0.000 2.195 131 G HA2 -0.292 3.690 3.960 0.038 0.000 0.246 131 G HA3 -0.292 3.690 3.960 0.038 0.000 0.246 131 G C 1.121 175.945 174.900 -0.128 0.000 0.984 131 G CA 0.269 45.311 45.100 -0.096 0.000 0.633 131 G HN 0.701 nan 8.290 nan 0.000 0.525 132 V N 2.024 121.847 119.914 -0.151 0.000 2.594 132 V HA 0.000 4.143 4.120 0.038 0.000 0.253 132 V C 1.858 177.947 176.094 -0.009 0.000 1.069 132 V CA 2.798 65.008 62.300 -0.150 0.000 1.082 132 V CB -0.196 31.571 31.823 -0.093 0.000 0.680 132 V HN 0.688 nan 8.190 nan 0.000 0.469 133 D N 0.007 120.409 120.400 0.003 0.000 2.889 133 D HA 0.178 4.841 4.640 0.038 0.000 0.243 133 D C 0.223 176.520 176.300 -0.005 0.000 1.270 133 D CA 0.481 54.491 54.000 0.016 0.000 0.838 133 D CB -0.132 40.682 40.800 0.024 0.000 1.040 133 D HN 0.549 nan 8.370 nan 0.000 0.480 134 S N -2.113 113.575 115.700 -0.020 0.000 2.651 134 S HA 0.331 4.823 4.470 0.038 0.000 0.279 134 S C 0.725 175.310 174.600 -0.025 0.000 1.148 134 S CA -0.897 57.289 58.200 -0.023 0.000 0.837 134 S CB 2.077 65.259 63.200 -0.031 0.000 1.138 134 S HN -0.019 nan 8.310 nan 0.000 0.478 135 E N 0.319 120.507 120.200 -0.020 0.000 2.153 135 E HA -0.175 4.197 4.350 0.038 0.000 0.194 135 E C 1.117 177.702 176.600 -0.026 0.000 0.988 135 E CA 1.667 58.057 56.400 -0.018 0.000 0.811 135 E CB -0.084 29.608 29.700 -0.014 0.000 0.746 135 E HN 0.748 nan 8.360 nan 0.000 0.466 136 E N -0.349 119.829 120.200 -0.036 0.000 2.112 136 E HA 0.133 4.506 4.350 0.038 0.000 0.190 136 E C 1.002 177.560 176.600 -0.070 0.000 0.979 136 E CA 0.659 57.033 56.400 -0.044 0.000 0.814 136 E CB -0.044 29.630 29.700 -0.043 0.000 0.762 136 E HN 0.365 nan 8.360 nan 0.000 0.460 137 G N 0.206 108.949 108.800 -0.096 0.000 2.698 137 G HA2 0.074 4.057 3.960 0.038 0.000 0.225 137 G HA3 0.074 4.057 3.960 0.038 0.000 0.225 137 G C -0.411 174.337 174.900 -0.252 0.000 1.345 137 G CA -0.633 44.363 45.100 -0.173 0.000 0.871 137 G HN 0.611 nan 8.290 nan 0.000 0.540 138 A N -1.221 121.307 122.820 -0.486 0.000 2.330 138 A HA 0.967 5.309 4.320 0.038 0.000 0.329 138 A C 0.152 177.502 177.584 -0.391 0.000 1.135 138 A CA 0.528 52.261 52.037 -0.508 0.000 0.817 138 A CB 1.751 20.278 19.000 -0.789 0.000 1.269 138 A HN 1.666 nan 8.150 nan 0.000 0.469 139 T N 0.474 114.936 114.554 -0.154 0.000 2.879 139 T HA 0.540 4.912 4.350 0.038 0.000 0.290 139 T C -0.875 173.889 174.700 0.108 0.000 0.993 139 T CA -0.195 61.913 62.100 0.013 0.000 0.975 139 T CB 0.686 69.555 68.868 0.003 0.000 0.981 139 T HN 0.757 nan 8.240 nan 0.000 0.439 140 c N 2.122 120.865 118.600 0.239 0.000 3.044 140 c HA 1.037 5.629 4.570 0.038 0.000 0.315 140 c C -0.319 173.913 174.090 0.238 0.000 1.320 140 c CA -0.539 55.945 56.329 0.259 0.000 1.582 140 c CB 1.502 44.219 42.510 0.346 0.000 2.039 140 c HN 1.080 nan 8.230 nan 0.000 0.466 141 A N 0.400 123.375 122.820 0.257 0.000 2.547 141 A HA 0.812 5.154 4.320 0.038 0.000 0.297 141 A C -1.583 176.039 177.584 0.064 0.000 1.056 141 A CA -0.394 51.705 52.037 0.104 0.000 0.688 141 A CB 1.503 20.540 19.000 0.060 0.000 1.282 141 A HN 1.475 nan 8.150 nan 0.000 0.400 142 V N 2.003 121.810 119.914 -0.178 0.000 2.808 142 V HA 0.611 4.754 4.120 0.038 0.000 0.308 142 V C -1.097 174.785 176.094 -0.353 0.000 1.099 142 V CA -0.731 61.371 62.300 -0.329 0.000 0.920 142 V CB 2.017 33.370 31.823 -0.783 0.000 1.014 142 V HN 0.902 nan 8.190 nan 0.000 0.425 143 K N 5.537 125.747 120.400 -0.316 0.000 2.156 143 K HA 0.602 4.945 4.320 0.038 0.000 0.271 143 K C -1.459 174.732 176.600 -0.682 0.000 0.995 143 K CA -0.133 55.982 56.287 -0.288 0.000 0.890 143 K CB 1.582 34.035 32.500 -0.078 0.000 1.073 143 K HN 0.561 nan 8.250 nan 0.000 0.454 144 F N 0.375 120.094 119.950 -0.385 0.000 2.480 144 F HA 0.636 5.186 4.527 0.037 0.000 0.329 144 F C 0.832 176.347 175.800 -0.476 0.000 1.091 144 F CA -0.316 57.441 58.000 -0.405 0.000 0.972 144 F CB 2.372 41.335 39.000 -0.061 0.000 1.150 144 F HN 0.659 nan 8.300 nan 0.000 0.467 145 G N 0.236 108.841 108.800 -0.325 0.000 2.430 145 G HA2 0.353 4.336 3.960 0.038 0.000 0.300 145 G HA3 0.353 4.336 3.960 0.038 0.000 0.300 145 G C -1.623 173.467 174.900 0.316 0.000 1.330 145 G CA -0.892 44.233 45.100 0.042 0.000 0.813 145 G HN 0.604 nan 8.290 nan 0.000 0.487 146 S N -0.610 115.317 115.700 0.378 0.000 2.562 146 S HA 0.144 4.637 4.470 0.038 0.000 0.281 146 S C 0.935 175.847 174.600 0.519 0.000 1.333 146 S CA 0.005 58.458 58.200 0.422 0.000 1.052 146 S CB 0.296 63.741 63.200 0.408 0.000 0.884 146 S HN 0.579 nan 8.310 nan 0.000 0.506 147 W N 4.382 125.837 121.300 0.258 0.000 2.523 147 W HA 0.016 4.698 4.660 0.036 0.000 0.278 147 W C 1.234 177.790 176.519 0.061 0.000 1.236 147 W CA 1.309 58.744 57.345 0.150 0.000 1.306 147 W CB 0.137 29.655 29.460 0.098 0.000 1.101 147 W HN 0.719 nan 8.180 nan 0.000 0.577 148 V N -3.416 116.575 119.914 0.130 0.000 3.548 148 V HA 0.268 4.411 4.120 0.038 0.000 0.279 148 V C -0.453 175.560 176.094 -0.134 0.000 1.446 148 V CA -0.103 62.142 62.300 -0.091 0.000 1.023 148 V CB -0.766 30.959 31.823 -0.165 0.000 0.820 148 V HN -0.069 nan 8.190 nan 0.000 0.438 149 Y N 2.471 122.856 120.300 0.142 0.000 2.360 149 Y HA 0.721 5.294 4.550 0.038 0.000 0.337 149 Y C 1.071 177.031 175.900 0.099 0.000 1.039 149 Y CA -0.048 58.123 58.100 0.120 0.000 1.109 149 Y CB 1.779 40.321 38.460 0.136 0.000 1.201 149 Y HN 0.299 nan 8.280 nan 0.000 0.458 150 S N 0.720 116.516 115.700 0.160 0.000 2.652 150 S HA 0.309 4.802 4.470 0.038 0.000 0.267 150 S C 1.522 176.052 174.600 -0.117 0.000 1.201 150 S CA -0.185 57.895 58.200 -0.201 0.000 0.996 150 S CB 0.810 63.655 63.200 -0.592 0.000 1.054 150 S HN 0.913 nan 8.310 nan 0.000 0.561 151 G N -0.375 108.231 108.800 -0.324 0.000 2.509 151 G HA2 -0.034 3.948 3.960 0.038 0.000 0.218 151 G HA3 -0.034 3.948 3.960 0.038 0.000 0.218 151 G C 0.781 175.676 174.900 -0.008 0.000 1.124 151 G CA 0.227 45.222 45.100 -0.174 0.000 0.776 151 G HN 0.585 nan 8.290 nan 0.000 0.547 152 F N 0.890 120.790 119.950 -0.083 0.000 2.407 152 F HA 0.143 4.693 4.527 0.038 0.000 0.299 152 F C 2.367 178.156 175.800 -0.019 0.000 1.097 152 F CA 0.688 58.663 58.000 -0.042 0.000 1.422 152 F CB -0.049 38.926 39.000 -0.042 0.000 1.067 152 F HN 0.223 nan 8.300 nan 0.000 0.539 153 E N -0.729 119.576 120.200 0.176 0.000 2.256 153 E HA 0.255 4.627 4.350 0.038 0.000 0.198 153 E C 0.240 176.814 176.600 -0.043 0.000 0.908 153 E CA 0.446 56.880 56.400 0.057 0.000 0.915 153 E CB 0.728 30.498 29.700 0.117 0.000 0.890 153 E HN 0.088 nan 8.360 nan 0.000 0.484 154 I N 1.585 122.163 120.570 0.013 0.000 2.439 154 I HA 0.261 4.454 4.170 0.038 0.000 0.285 154 I C -0.936 175.216 176.117 0.058 0.000 1.021 154 I CA -0.912 60.399 61.300 0.019 0.000 1.091 154 I CB 1.704 39.734 38.000 0.050 0.000 1.242 154 I HN -0.042 nan 8.210 nan 0.000 0.439 155 D N 6.441 126.874 120.400 0.055 0.000 2.277 155 D HA 0.643 5.306 4.640 0.038 0.000 0.250 155 D C -0.860 175.482 176.300 0.070 0.000 1.032 155 D CA -0.068 53.967 54.000 0.058 0.000 0.947 155 D CB 1.528 42.360 40.800 0.055 0.000 1.159 155 D HN 0.281 nan 8.370 nan 0.000 0.460 156 L N 1.459 122.722 121.223 0.067 0.000 2.323 156 L HA 0.594 4.957 4.340 0.038 0.000 0.265 156 L C 0.018 176.922 176.870 0.056 0.000 1.012 156 L CA -0.921 53.960 54.840 0.069 0.000 0.820 156 L CB 1.912 44.016 42.059 0.075 0.000 1.334 156 L HN 0.437 nan 8.230 nan 0.000 0.427 157 K N -0.402 120.028 120.400 0.051 0.000 2.555 157 K HA 0.702 5.045 4.320 0.038 0.000 0.279 157 K C -1.317 175.300 176.600 0.029 0.000 0.986 157 K CA -0.715 55.596 56.287 0.039 0.000 0.880 157 K CB 2.258 34.779 32.500 0.036 0.000 1.474 157 K HN 0.581 nan 8.250 nan 0.000 0.433 158 T N -1.663 112.906 114.554 0.025 0.000 2.885 158 T HA 0.282 4.655 4.350 0.038 0.000 0.285 158 T C 0.028 174.735 174.700 0.012 0.000 1.019 158 T CA -0.730 61.380 62.100 0.016 0.000 1.010 158 T CB 1.466 70.350 68.868 0.027 0.000 1.022 158 T HN 0.515 nan 8.240 nan 0.000 0.466 159 D N 0.760 121.163 120.400 0.004 0.000 2.224 159 D HA 0.072 4.735 4.640 0.038 0.000 0.205 159 D C 0.867 177.171 176.300 0.008 0.000 0.965 159 D CA 1.162 55.164 54.000 0.004 0.000 0.852 159 D CB 0.401 41.199 40.800 -0.003 0.000 0.947 159 D HN 0.709 nan 8.370 nan 0.000 0.494 160 T N -0.953 113.608 114.554 0.011 0.000 2.868 160 T HA 0.184 4.557 4.350 0.038 0.000 0.306 160 T C -0.895 173.817 174.700 0.020 0.000 1.224 160 T CA -0.702 61.406 62.100 0.014 0.000 1.012 160 T CB 1.793 70.669 68.868 0.013 0.000 1.221 160 T HN -0.402 nan 8.240 nan 0.000 0.499 161 D N 1.317 121.728 120.400 0.018 0.000 2.340 161 D HA 0.171 4.834 4.640 0.038 0.000 0.220 161 D C 0.194 176.504 176.300 0.017 0.000 1.039 161 D CA 0.453 54.465 54.000 0.020 0.000 0.866 161 D CB 0.316 41.125 40.800 0.016 0.000 0.913 161 D HN 0.287 nan 8.370 nan 0.000 0.523 162 Q N 0.511 120.321 119.800 0.017 0.000 2.322 162 Q HA 0.234 4.597 4.340 0.038 0.000 0.256 162 Q C -0.634 175.379 176.000 0.022 0.000 0.960 162 Q CA -0.335 55.477 55.803 0.014 0.000 0.934 162 Q CB 1.249 29.994 28.738 0.012 0.000 1.200 162 Q HN -0.111 nan 8.270 nan 0.000 0.435 163 V N 3.329 123.254 119.914 0.019 0.000 2.763 163 V HA -0.058 4.084 4.120 0.038 0.000 0.306 163 V C 0.407 176.522 176.094 0.035 0.000 1.059 163 V CA -0.021 62.300 62.300 0.035 0.000 1.138 163 V CB 0.803 32.630 31.823 0.006 0.000 0.940 163 V HN 0.716 nan 8.190 nan 0.000 0.489 164 D N 4.065 124.497 120.400 0.052 0.000 2.338 164 D HA 0.142 4.805 4.640 0.038 0.000 0.255 164 D C 0.458 176.795 176.300 0.060 0.000 1.237 164 D CA 0.202 54.234 54.000 0.052 0.000 0.883 164 D CB 0.841 41.677 40.800 0.060 0.000 1.087 164 D HN 0.470 nan 8.370 nan 0.000 0.485 165 L N 2.861 124.117 121.223 0.055 0.000 2.728 165 L HA 0.022 4.385 4.340 0.038 0.000 0.238 165 L C 2.077 179.012 176.870 0.108 0.000 1.143 165 L CA -0.084 54.803 54.840 0.078 0.000 0.937 165 L CB 0.073 42.144 42.059 0.019 0.000 1.225 165 L HN 0.321 nan 8.230 nan 0.000 0.507 166 S N -1.906 113.844 115.700 0.085 0.000 2.481 166 S HA -0.061 4.432 4.470 0.038 0.000 0.231 166 S C 1.485 176.143 174.600 0.096 0.000 0.996 166 S CA 0.731 58.980 58.200 0.082 0.000 0.942 166 S CB -0.078 63.161 63.200 0.065 0.000 0.768 166 S HN 0.301 nan 8.310 nan 0.000 0.520 167 S N 0.245 116.006 115.700 0.101 0.000 2.575 167 S HA 0.308 4.801 4.470 0.038 0.000 0.237 167 S C -0.253 174.401 174.600 0.091 0.000 0.975 167 S CA -0.730 57.522 58.200 0.087 0.000 0.960 167 S CB -0.327 62.911 63.200 0.063 0.000 0.822 167 S HN 0.617 nan 8.310 nan 0.000 0.472 168 Y N 2.812 123.131 120.300 0.032 0.000 2.526 168 Y HA 0.135 4.707 4.550 0.037 0.000 0.330 168 Y C 0.133 176.097 175.900 0.106 0.000 1.156 168 Y CA -0.885 57.246 58.100 0.051 0.000 1.419 168 Y CB 0.103 38.587 38.460 0.040 0.000 1.250 168 Y HN 0.314 nan 8.280 nan 0.000 0.540 169 Y N 6.462 126.386 120.300 -0.627 0.000 2.677 169 Y HA 0.216 4.788 4.550 0.038 0.000 0.335 169 Y C 0.941 176.738 175.900 -0.171 0.000 1.162 169 Y CA -0.463 57.426 58.100 -0.352 0.000 1.483 169 Y CB 0.477 38.707 38.460 -0.384 0.000 1.209 169 Y HN 0.785 nan 8.280 nan 0.000 0.528 170 A N 3.606 126.253 122.820 -0.289 0.000 2.121 170 A HA -0.070 4.273 4.320 0.038 0.000 0.218 170 A C 1.668 178.991 177.584 -0.435 0.000 1.154 170 A CA 1.574 53.475 52.037 -0.226 0.000 0.679 170 A CB -0.268 18.668 19.000 -0.107 0.000 0.795 170 A HN 0.629 nan 8.150 nan 0.000 0.458 171 S N -0.404 114.655 115.700 -1.069 0.000 2.664 171 S HA 0.221 4.714 4.470 0.038 0.000 0.245 171 S C 0.524 174.744 174.600 -0.633 0.000 1.019 171 S CA -0.066 57.672 58.200 -0.769 0.000 0.996 171 S CB -0.037 62.838 63.200 -0.540 0.000 0.878 171 S HN 0.501 nan 8.310 nan 0.000 0.493 172 S N 1.816 117.204 115.700 -0.519 0.000 2.566 172 S HA 0.066 4.559 4.470 0.038 0.000 0.280 172 S C 1.415 175.997 174.600 -0.030 0.000 1.343 172 S CA -0.119 58.072 58.200 -0.015 0.000 1.036 172 S CB 0.405 63.674 63.200 0.114 0.000 0.866 172 S HN 0.205 nan 8.310 nan 0.000 0.526 173 K N 1.950 122.313 120.400 -0.062 0.000 2.280 173 K HA -0.029 4.314 4.320 0.038 0.000 0.202 173 K C -0.369 175.911 176.600 -0.534 0.000 1.047 173 K CA 1.161 57.240 56.287 -0.348 0.000 0.942 173 K CB -0.260 31.910 32.500 -0.550 0.000 0.739 173 K HN 0.640 nan 8.250 nan 0.000 0.457 174 Y N 1.144 121.552 120.300 0.180 0.000 2.376 174 Y HA 0.185 4.757 4.550 0.038 0.000 0.340 174 Y C 0.257 176.309 175.900 0.252 0.000 0.965 174 Y CA -1.552 56.690 58.100 0.237 0.000 1.078 174 Y CB 1.310 39.951 38.460 0.302 0.000 1.193 174 Y HN -0.012 nan 8.280 nan 0.000 0.452 175 E N 2.849 123.225 120.200 0.293 0.000 2.277 175 E HA 0.467 4.839 4.350 0.038 0.000 0.274 175 E C -0.999 175.649 176.600 0.080 0.000 1.022 175 E CA -0.739 55.756 56.400 0.158 0.000 0.853 175 E CB 1.308 31.062 29.700 0.089 0.000 1.086 175 E HN 0.392 nan 8.360 nan 0.000 0.397 176 I N 4.320 124.795 120.570 -0.158 0.000 2.325 176 I HA 0.035 4.228 4.170 0.038 0.000 0.291 176 I C 1.072 177.145 176.117 -0.073 0.000 1.019 176 I CA -0.295 60.899 61.300 -0.177 0.000 1.302 176 I CB 0.700 38.424 38.000 -0.460 0.000 1.401 176 I HN 0.800 nan 8.210 nan 0.000 0.485 177 L N 4.449 125.671 121.223 -0.001 0.000 2.127 177 L HA 0.029 4.392 4.340 0.038 0.000 0.203 177 L C 0.687 177.549 176.870 -0.014 0.000 1.080 177 L CA 0.730 55.567 54.840 -0.004 0.000 0.768 177 L CB -0.188 41.875 42.059 0.008 0.000 0.924 177 L HN 0.783 nan 8.230 nan 0.000 0.444 178 S N -1.245 114.450 115.700 -0.008 0.000 2.543 178 S HA 0.766 5.259 4.470 0.038 0.000 0.274 178 S C -0.983 173.608 174.600 -0.015 0.000 1.149 178 S CA -0.586 57.605 58.200 -0.014 0.000 0.866 178 S CB 2.355 65.552 63.200 -0.004 0.000 1.111 178 S HN 0.093 nan 8.310 nan 0.000 0.457 179 A N 1.680 124.483 122.820 -0.029 0.000 2.375 179 A HA 0.889 5.232 4.320 0.038 0.000 0.295 179 A C -0.171 177.396 177.584 -0.029 0.000 1.066 179 A CA -0.420 51.596 52.037 -0.036 0.000 0.722 179 A CB 1.225 20.190 19.000 -0.058 0.000 1.206 179 A HN 1.695 nan 8.150 nan 0.000 0.435 180 T N -0.055 114.480 114.554 -0.032 0.000 2.907 180 T HA 0.744 5.117 4.350 0.038 0.000 0.292 180 T C -0.855 173.826 174.700 -0.031 0.000 1.043 180 T CA -0.689 61.400 62.100 -0.019 0.000 1.003 180 T CB 1.633 70.497 68.868 -0.006 0.000 1.084 180 T HN 0.887 nan 8.240 nan 0.000 0.483 181 Q N 0.870 120.669 119.800 -0.001 0.000 2.303 181 Q HA 0.587 4.950 4.340 0.038 0.000 0.267 181 Q C -1.497 174.525 176.000 0.037 0.000 1.011 181 Q CA -0.878 54.938 55.803 0.022 0.000 0.740 181 Q CB 1.642 30.436 28.738 0.094 0.000 1.250 181 Q HN 0.617 nan 8.270 nan 0.000 0.458 182 T N 2.080 116.654 114.554 0.034 0.000 2.841 182 T HA 0.347 4.720 4.350 0.038 0.000 0.285 182 T C -0.620 174.106 174.700 0.042 0.000 0.991 182 T CA -0.707 61.413 62.100 0.033 0.000 0.966 182 T CB 1.515 70.397 68.868 0.023 0.000 0.962 182 T HN 0.530 nan 8.240 nan 0.000 0.438 183 R N 2.937 123.462 120.500 0.042 0.000 2.449 183 R HA 0.161 4.523 4.340 0.038 0.000 0.296 183 R C -0.470 175.852 176.300 0.036 0.000 1.047 183 R CA 0.306 56.432 56.100 0.043 0.000 1.018 183 R CB 0.348 30.671 30.300 0.039 0.000 0.962 183 R HN 0.634 nan 8.270 nan 0.000 0.428 184 Q N 2.632 122.455 119.800 0.037 0.000 2.394 184 Q HA 0.413 4.775 4.340 0.038 0.000 0.273 184 Q C -1.258 174.746 176.000 0.007 0.000 1.089 184 Q CA -1.086 54.732 55.803 0.024 0.000 0.812 184 Q CB 3.032 31.788 28.738 0.029 0.000 1.353 184 Q HN 0.342 nan 8.270 nan 0.000 0.438 185 V N 2.385 122.279 119.914 -0.034 0.000 2.417 185 V HA 0.268 4.411 4.120 0.038 0.000 0.291 185 V C -0.434 175.527 176.094 -0.221 0.000 1.024 185 V CA -0.820 61.399 62.300 -0.136 0.000 0.861 185 V CB 1.490 33.210 31.823 -0.172 0.000 0.985 185 V HN 0.652 nan 8.190 nan 0.000 0.436 186 Q N 4.060 123.715 119.800 -0.243 0.000 2.293 186 Q HA 0.511 4.874 4.340 0.038 0.000 0.261 186 Q C -0.885 174.819 176.000 -0.492 0.000 0.960 186 Q CA -0.423 55.189 55.803 -0.318 0.000 0.882 186 Q CB 2.122 30.736 28.738 -0.207 0.000 1.275 186 Q HN 0.723 nan 8.270 nan 0.000 0.445 187 H N 1.740 120.626 119.070 -0.306 0.000 2.492 187 H HA 0.436 5.014 4.556 0.038 0.000 0.345 187 H C -0.772 174.336 175.328 -0.366 0.000 1.136 187 H CA -0.291 55.637 56.048 -0.200 0.000 1.202 187 H CB 1.294 30.997 29.762 -0.097 0.000 1.524 187 H HN 0.548 nan 8.280 nan 0.000 0.506 188 Y N -0.403 119.992 120.300 0.157 0.000 2.630 188 Y HA 0.053 4.626 4.550 0.037 0.000 0.337 188 Y C 1.591 177.526 175.900 0.058 0.000 1.051 188 Y CA -0.554 57.592 58.100 0.078 0.000 1.121 188 Y CB 1.740 40.225 38.460 0.043 0.000 1.299 188 Y HN 0.597 nan 8.280 nan 0.000 0.498 189 S N -0.829 115.023 115.700 0.254 0.000 2.336 189 S HA -0.191 4.301 4.470 0.038 0.000 0.216 189 S C 2.064 176.730 174.600 0.110 0.000 1.032 189 S CA 0.969 59.250 58.200 0.135 0.000 0.973 189 S CB -1.094 62.166 63.200 0.100 0.000 0.888 189 S HN 0.915 nan 8.310 nan 0.000 0.455 190 C N 2.520 121.875 119.300 0.092 0.000 2.367 190 C HA 0.029 4.511 4.460 0.038 0.000 0.276 190 C C 1.496 176.526 174.990 0.068 0.000 1.195 190 C CA -0.657 58.384 59.018 0.038 0.000 1.756 190 C CB -1.898 25.816 27.740 -0.042 0.000 2.046 190 C HN 0.623 nan 8.230 nan 0.000 0.453 191 C N 1.473 120.843 119.300 0.117 0.000 2.493 191 C HA 0.559 5.042 4.460 0.038 0.000 0.326 191 C C -0.733 174.355 174.990 0.162 0.000 1.200 191 C CA -0.688 58.411 59.018 0.135 0.000 1.739 191 C CB 1.114 28.956 27.740 0.170 0.000 2.300 191 C HN 0.502 nan 8.230 nan 0.000 0.500 192 P HA 0.032 nan 4.420 nan 0.000 0.235 192 P C -0.117 177.218 177.300 0.058 0.000 1.177 192 P CA 0.891 64.070 63.100 0.131 0.000 0.785 192 P CB 0.280 32.073 31.700 0.155 0.000 0.885 193 E N 2.473 122.627 120.200 -0.077 0.000 2.331 193 E HA 0.288 4.661 4.350 0.038 0.000 0.272 193 E C -2.212 174.048 176.600 -0.565 0.000 1.036 193 E CA -2.546 53.467 56.400 -0.646 0.000 0.864 193 E CB -0.659 28.617 29.700 -0.706 0.000 1.035 193 E HN 0.258 nan 8.360 nan 0.000 0.408 194 P HA 0.142 nan 4.420 nan 0.000 0.277 194 P C -1.199 175.729 177.300 -0.620 0.000 1.240 194 P CA -0.347 62.467 63.100 -0.478 0.000 0.798 194 P CB 0.429 31.892 31.700 -0.396 0.000 0.979 195 Y N 1.223 121.445 120.300 -0.131 0.000 2.364 195 Y HA 0.398 4.971 4.550 0.038 0.000 0.340 195 Y C 0.471 176.358 175.900 -0.021 0.000 0.975 195 Y CA -0.847 57.243 58.100 -0.018 0.000 1.089 195 Y CB 1.560 40.092 38.460 0.120 0.000 1.192 195 Y HN 0.110 nan 8.280 nan 0.000 0.454 196 I N 3.358 124.010 120.570 0.137 0.000 2.441 196 I HA 0.372 4.564 4.170 0.038 0.000 0.295 196 I C -0.633 175.587 176.117 0.170 0.000 0.994 196 I CA -0.980 60.381 61.300 0.102 0.000 1.144 196 I CB 1.260 39.296 38.000 0.059 0.000 1.314 196 I HN 0.727 nan 8.210 nan 0.000 0.445 197 D N 4.121 124.600 120.400 0.132 0.000 2.559 197 D HA 0.627 5.290 4.640 0.038 0.000 0.250 197 D C -1.298 175.050 176.300 0.080 0.000 1.135 197 D CA -0.638 53.425 54.000 0.105 0.000 0.955 197 D CB 2.117 42.985 40.800 0.114 0.000 1.442 197 D HN 0.129 nan 8.370 nan 0.000 0.471 198 V N 1.070 121.037 119.914 0.089 0.000 2.448 198 V HA 0.451 4.593 4.120 0.038 0.000 0.295 198 V C -0.659 175.504 176.094 0.115 0.000 1.025 198 V CA -0.821 61.546 62.300 0.111 0.000 0.859 198 V CB 1.175 33.089 31.823 0.152 0.000 0.988 198 V HN 0.625 nan 8.190 nan 0.000 0.431 199 N N 3.964 122.701 118.700 0.061 0.000 2.437 199 N HA 0.393 5.156 4.740 0.038 0.000 0.259 199 N C -0.974 174.524 175.510 -0.020 0.000 0.983 199 N CA -0.404 52.657 53.050 0.019 0.000 0.937 199 N CB 1.332 39.828 38.487 0.014 0.000 1.122 199 N HN 0.591 nan 8.380 nan 0.000 0.499 200 L N 5.068 126.243 121.223 -0.080 0.000 2.260 200 L HA 0.509 4.872 4.340 0.038 0.000 0.289 200 L C -1.226 175.559 176.870 -0.142 0.000 1.057 200 L CA -0.414 54.305 54.840 -0.202 0.000 0.811 200 L CB 0.843 42.638 42.059 -0.440 0.000 1.184 200 L HN 0.273 nan 8.230 nan 0.000 0.429 201 V N 6.162 126.025 119.914 -0.085 0.000 2.409 201 V HA 0.514 4.657 4.120 0.038 0.000 0.291 201 V C -0.446 175.645 176.094 -0.004 0.000 1.020 201 V CA -0.647 61.641 62.300 -0.021 0.000 0.848 201 V CB 1.772 33.596 31.823 0.002 0.000 0.990 201 V HN 0.490 nan 8.190 nan 0.000 0.430 202 V N 4.859 124.807 119.914 0.057 0.000 2.444 202 V HA 0.500 4.643 4.120 0.038 0.000 0.294 202 V C -0.186 176.051 176.094 0.237 0.000 1.022 202 V CA -0.876 61.487 62.300 0.104 0.000 0.850 202 V CB 1.874 33.736 31.823 0.066 0.000 0.992 202 V HN 0.876 nan 8.190 nan 0.000 0.426 203 K N 5.785 126.291 120.400 0.177 0.000 2.235 203 K HA 0.764 5.106 4.320 0.038 0.000 0.266 203 K C -1.022 175.709 176.600 0.218 0.000 0.980 203 K CA -0.363 56.014 56.287 0.149 0.000 0.849 203 K CB 1.056 33.580 32.500 0.040 0.000 1.098 203 K HN 0.583 nan 8.250 nan 0.000 0.445 204 F N 0.934 120.877 119.950 -0.012 0.000 2.685 204 F HA 0.683 5.233 4.527 0.038 0.000 0.315 204 F C -1.354 174.476 175.800 0.050 0.000 1.126 204 F CA -1.252 56.754 58.000 0.009 0.000 0.950 204 F CB 1.251 40.256 39.000 0.009 0.000 1.360 204 F HN 0.546 nan 8.300 nan 0.000 0.469 205 R N -0.126 120.499 120.500 0.209 0.000 2.692 205 R HA 0.405 4.768 4.340 0.038 0.000 0.269 205 R C -1.849 174.635 176.300 0.305 0.000 1.030 205 R CA -1.032 55.147 56.100 0.132 0.000 0.882 205 R CB 1.609 31.923 30.300 0.023 0.000 1.250 205 R HN 0.767 nan 8.270 nan 0.000 0.465 206 E N 2.680 123.026 120.200 0.244 0.000 2.465 206 E HA -0.028 4.345 4.350 0.038 0.000 0.260 206 E C 0.107 176.733 176.600 0.043 0.000 0.980 206 E CA 0.055 56.520 56.400 0.108 0.000 0.927 206 E CB 0.699 30.430 29.700 0.052 0.000 0.934 206 E HN 0.443 nan 8.360 nan 0.000 0.459 207 R N 0.000 120.493 120.500 -0.011 0.000 2.786 207 R HA 0.000 4.363 4.340 0.038 0.000 0.208 207 R CA 0.000 56.100 56.100 0.000 0.000 0.921 207 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535